1 2 3 UNIVERSITY OF HOUSTON BROWNIAN DYNAMICS (Release experimental) 4 5 AUTHORS : Jeffry Madura 6 : Malcolm Davis 7 : Rebecca Wade 8 : Brock Luty 9 : Michael Gilson 10 : Jan Antosiewicz 11 12 date/time : 26-Jan-2002 19:25:57 CST 13 14 15 CURRENT MAXIMUM PROGRAM DIMENSIONS 16 Maximum Number of Atoms : 13000 17 Maximum Grid Size : 65^3 18 Maximum Number of Subunits : 40 19 Maximum Entries in Atomic Database : 1000 20 Maximum Equivalences in Atomic Database : 1000 21 Maximum Number of Runs : 1000 22 Maximum Number of Reaction Sites : 40 23 Maximum Number of Criteria per Reaction Site : 10 24 Maximum Number of Columns in an Atomic Database : 16 25 Maximum Number of Diffusing Units : 5 26 Maximum Number of Diffusing Subunits : 15 27 Maximum Number of Distance Constraints : 30 28 Maximum Number of Molecules : 50 29 Maximum Number of Time Step Regions : 5 30 Maximum Number of Time Steps for Correlation Func.: 11 31 Maximum Number of Bins for Dihedral Distributions : 360 32 Maximum Number of Trajectories for Analysis : 1 33 Maximum Number of Traj. Files to be Concatenated : 10 34 35 36Main > ! 37Main > ! Compute the binding energy of DMSO to 38Main > ! the active site of FKBP-12. This example 39Main > ! illustrates the use of focusing and the ability of UHBD to 40Main > ! handle mathematical operations specified by the user in 41Main > ! the input stream (see the assign statements below). 42Main > ! 43Main > ! Files: bindf.inp - this file 44Main > ! 1d7h-min.qcd - coords for FKBP with charges and radii 45Main > ! dmso-min.qcd - coords for substrate (DMSO) with charges and radii 46Main > ! 47Main > 48Main > ! 49Main > ! read in the coords., charges, and radii in CHARMM qcard 50Main > ! format 51Main > ! 52Main > read mol 1 file "1d7h-min.qcd" qcard end ! FKBP 53 54 READ MODULE 55 READ COORDINATES 56 Molecule number : 1 57 Coordinate file :1d7h-min.qcd 58 File format :qcard format 59Total Net Charge for molecule 1 = 0.99100 60 Atoms read : 1663 61 62 63Main > read mol 2 file "dmso-min.qcd" qcard end ! DMSO 64 65 READ MODULE 66 READ COORDINATES 67 Molecule number : 2 68 Coordinate file :dmso-min.qcd 69 File format :qcard format 70Total Net Charge for molecule 2 = 0.00000 71 Atoms read : 10 72 73 74Main > 75Main > ! 76Main > ! Regular Runs: 77Main > ! compute the potential on a coarse grid for 78Main > ! molecule 1 79Main > ! 80Main > 81Main > elec calc mol 1 82Elec > pdie 2.00 ! internal dielectric=2 83Elec > sdie 78.00 ! solvent dielectric=78 84Elec > temp 300.00 ! temperature in K 85Elec > ions 0.10 ! ionic strength 86Elec > bcfl 2 ! boundary condition - each atom 87Elec > ! is a Debye-Huckel sphere 88Elec > efld .00 ! external electric field 89Elec > grid 1.50 ! grid spacing 90Elec > dime 60 60 60 ! grid dimension 91Elec > center ! center the grid on the molecule 92Elec > maxit 200 ! maximum # of iteration for FDPBE 93Elec > end 94 ELECTROSTATIC MODULE 95 GRID CONSTANTS 96 Grid dimensioned to (same dime) : user values 97 Grid dimensions (dime # # #) : 60, 60, 60 98 Grid located by (gcen,gcor,cent,same orig,gori) : centering on atoms 99 Grid origin : -22.065 A 100 -29.091 A 101 -27.672 A 102 Grid spacing set to (same dime) : user values 103 Grid spacing (grid #.#) : 1.500 A 104 Do analytic potential calculation (no/analyt) : F 105 DIELECTRIC MAP DEFINITIONS 106 Use probe-accessible surface definition (newmap): F 107 Utilize dielectric boundary smoothing (no/smooth) : T 108 BOUNDARY CONDITION CONSTANTS 109 Boundary condition flag (bcfl #) : 2 110 - sum of atoms as independent DH spheres 111 ENVIRONMENTAL CONSTANTS 112 Interior dielectric constant (pdie #.#) : 2.000 113 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 114 Solvent dielectric constant (sdie #.#) : 78.000 115 Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3 116 Temperature (temp #.#) : 300.000 K 117 Ionic strength (ions #.#) : 0.100 mM 118 Debye-Huckel parameter : 0.003 1/A 119 ATOM SELECTION 120 Number of atoms selected (mol#...) : 1663 121 X-coordinate of the center of geometry : 23.685 A 122 Y-coordinate of the center of geometry : 16.659 A 123 Z-coordinate of the center of geometry : 18.078 A 124 Net charge of the selected atoms : 0.991 e 125 Effective radius of the selected atoms : 1.821 A 126 ITERATION VALUES 127 Maximum iterations (maxi #) : 200 128 Convergence criteria (conv #.#) :0.1000E-05 129 Linear equation solver flag (solv #) : 1 130 - incomplete Cholesky preconditioned conjugate gradient 131 PERFORMING SETUP AND CALCULATION 132 ITERATION SUMMARY 133 Iterations required : 82 134 Norm of the constant vector :0.1500E+03 135 Norm of the residual vector :0.1235E-03 136 Convergence achieved :0.8231E-06 137Main > 138Main > print elec phizero mol1 end ! zero out the phisite accumulator 139 140 PRINT MODULE 141 PRINTING ELECTROSTATICS 142 143 144Main > print elec phisave mol1 end ! compute and store phi at atoms on grid 145 146 PRINT MODULE 147 PRINTING ELECTROSTATICS 148 149 150Main > 151Main > ! 152Main > ! compute the potential on a fine grid 153Main > ! molecule 1 using the coarse grid to set the 154Main > ! boundary potentials for this grid. 155Main > ! 156Main > 157Main > elec calc mol 1 158Elec > pdie 2.00 ! internal dielectric=2 159Elec > sdie 78.00 ! solvent dielectric=78 160Elec > temp 300.00 ! temperature in K 161Elec > ions .00 ! ionic strength 162Elec > bcfl 4 ! focusing - use the coarse grid to 163Elec > ! set the boundary potential of this 164Elec > ! focused grid. 165Elec > efld .00 ! external electric field 166Elec > grid 0.225 ! spacing for focused grid 167Elec > dime 60 60 60 ! grid dimension 168Elec > mcenter 2 169Elec > maxit 200 ! maximum # of iteration for FDPBE 170Elec > end 171 ELECTROSTATIC MODULE 172 GRID CONSTANTS 173 Grid dimensioned to (same dime) : user values 174 Grid dimensions (dime # # #) : 60, 60, 60 175 Grid origin : 11.135 A 176 10.927 A 177 13.593 A 178 Grid spacing set to (same dime) : user values 179 Grid spacing (grid #.#) : 0.225 A 180 Do analytic potential calculation (no/analyt) : F 181 DIELECTRIC MAP DEFINITIONS 182 Use probe-accessible surface definition (newmap): F 183 Utilize dielectric boundary smoothing (no/smooth) : T 184 BOUNDARY CONDITION CONSTANTS 185 Boundary condition flag (bcfl #) : 4 186 ENVIRONMENTAL CONSTANTS 187 Interior dielectric constant (pdie #.#) : 2.000 188 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 189 Solvent dielectric constant (sdie #.#) : 78.000 190 Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3 191 Temperature (temp #.#) : 300.000 K 192 Ionic strength (ions #.#) : 0.000 mM 193 Debye-Huckel parameter : 0.000 1/A 194 ATOM SELECTION 195 Number of atoms selected (mol#...) : 1663 196 X-coordinate of the center of geometry : 23.685 A 197 Y-coordinate of the center of geometry : 16.659 A 198 Z-coordinate of the center of geometry : 18.078 A 199 Net charge of the selected atoms : 0.991 e 200 Effective radius of the selected atoms : 1.821 A 201 ITERATION VALUES 202 Maximum iterations (maxi #) : 200 203 Convergence criteria (conv #.#) :0.1000E-05 204 Linear equation solver flag (solv #) : 1 205 - incomplete Cholesky preconditioned conjugate gradient 206 PERFORMING SETUP AND CALCULATION 207 ITERATION SUMMARY 208 Iterations required : 96 209 Norm of the constant vector :0.3332E+03 210 Norm of the residual vector :0.3226E-03 211 Convergence achieved :0.9682E-06 212Main > 213Main > print elec phisave mol1 end 214 215 PRINT MODULE 216 PRINTING ELECTROSTATICS 217 218 219Main > print elec phiwrite mol1 end ! write the phisite potentials to the outp 220 221 PRINT MODULE 222 PRINTING ELECTROSTATICS 223 Electrostatic Potential 224 Atom Residue X Y Z Q Potential 225PHI 1 n gly 1 21.421 3.562 16.781 0.294 0.65462601E+02 226PHI 2 h1 gly 1 20.981 4.248 17.380 0.164 0.51312817E+02 227PHI 3 h2 gly 1 21.296 2.650 17.198 0.164 0.45638580E+02 228PHI 4 h3 gly 1 20.946 3.610 15.894 0.164 0.33050095E+02 229PHI 5 ca gly 1 22.848 3.896 16.606 -0.010 0.48191444E+02 230PHI 6 ha2 gly 1 23.342 3.909 17.577 0.090 0.29477638E+02 231PHI 7 ha3 gly 1 23.326 3.156 15.966 0.090 0.23148483E+02 232PHI 8 c gly 1 23.000 5.267 15.968 0.616 0.69238022E+02 233PHI 9 o gly 1 22.003 5.938 15.724 -0.572 -.12882082E+00 234PHI 10 n val 2 24.236 5.682 15.691 -0.416 -.16678632E+01 235PHI 11 h val 2 25.030 5.093 15.909 0.272 -.31908271E+01 236PHI 12 ca val 2 24.575 6.992 15.101 -0.088 0.13044152E+02 237PHI 13 ha val 2 23.773 7.284 14.430 0.097 0.15072883E+02 238PHI 14 cb val 2 24.727 8.093 16.168 0.299 0.14000528E+02 239PHI 15 hb val 2 23.735 8.345 16.542 -0.030 0.13024246E+02 240PHI 16 cg1 val 2 25.599 7.609 17.325 -0.319 -.11991055E+02 241PHI 17 hg11 val 2 26.592 7.358 16.952 0.079 -.67937369E+01 242PHI 18 hg12 val 2 25.682 8.398 18.073 0.079 -.25374951E+01 243PHI 19 hg13 val 2 25.147 6.726 17.777 0.079 -.34101548E+01 244PHI 20 cg2 val 2 25.330 9.357 15.567 -0.319 0.17768261E+01 245PHI 21 hg21 val 2 24.682 9.727 14.772 0.079 0.68587723E+01 246PHI 22 hg22 val 2 25.426 10.118 16.341 0.079 -.28492019E+01 247PHI 23 hg23 val 2 26.315 9.131 15.156 0.079 0.99696326E+00 248PHI 24 c val 2 25.873 6.898 14.303 0.597 0.92852829E+02 249PHI 25 o val 2 26.802 6.217 14.729 -0.568 0.97818165E+01 250PHI 26 n gln 3 25.876 7.506 13.123 -0.416 0.29134576E+01 251PHI 27 h gln 3 25.029 7.948 12.797 0.272 -.45737634E+01 252PHI 28 ca gln 3 27.045 7.549 12.269 -0.003 0.22428526E+02 253PHI 29 ha gln 3 27.803 6.870 12.660 0.085 0.16898966E+02 254PHI 30 cb gln 3 26.708 7.132 10.838 -0.004 0.11144646E+02 255PHI 31 hb2 gln 3 26.451 6.073 10.845 0.017 0.38821399E+01 256PHI 32 hb3 gln 3 25.846 7.713 10.510 0.017 0.25210152E+01 257PHI 33 cg gln 3 27.871 7.365 9.881 -0.065 0.13773381E+02 258PHI 34 hg2 gln 3 27.905 8.430 9.650 0.035 0.66096506E+01 259PHI 35 hg3 gln 3 28.798 7.072 10.375 0.035 0.94752302E+01 260PHI 36 cd gln 3 27.748 6.590 8.581 0.695 0.27095826E+01 261PHI 37 oe1 gln 3 28.318 5.504 8.436 -0.609 -.45942059E+02 262PHI 38 ne2 gln 3 27.013 7.149 7.621 -0.941 0.14958690E+01 263PHI 39 he21 gln 3 26.899 6.676 6.736 0.425 -.17759436E+01 264PHI 40 he22 gln 3 26.574 8.044 7.782 0.425 0.80428243E+00 265PHI 41 c gln 3 27.565 8.984 12.298 0.597 0.21175629E+02 266PHI 42 o gln 3 26.801 9.941 12.117 -0.568 -.21887739E+02 267PHI 43 n val 4 28.863 9.133 12.544 -0.416 -.12985055E+02 268PHI 44 h val 4 29.444 8.319 12.687 0.272 0.58025088E+01 269PHI 45 ca val 4 29.486 10.446 12.618 -0.088 -.10328026E+02 270PHI 46 ha val 4 28.774 11.268 12.552 0.097 0.27557211E+01 271PHI 47 cb val 4 30.272 10.583 13.923 0.299 0.31855147E+01 272PHI 48 hb val 4 31.121 9.900 13.900 -0.030 0.33018088E+01 273PHI 49 cg1 val 4 30.772 12.002 14.092 -0.319 -.34865582E+01 274PHI 50 hg11 val 4 29.924 12.686 14.115 0.079 -.31934395E+01 275PHI 51 hg12 val 4 31.330 12.083 15.025 0.079 -.31712883E+01 276PHI 52 hg13 val 4 31.424 12.260 13.257 0.079 0.21929002E+01 277PHI 53 cg2 val 4 29.417 10.134 15.103 -0.319 -.89118500E+01 278PHI 54 hg21 val 4 29.130 9.092 14.968 0.079 -.48291526E+01 279PHI 55 hg22 val 4 29.988 10.237 16.026 0.079 -.60157924E+01 280PHI 56 hg23 val 4 28.522 10.753 15.160 0.079 -.43612590E+01 281PHI 57 c val 4 30.439 10.652 11.451 0.597 0.13431835E+02 282PHI 58 o val 4 31.342 9.844 11.234 -0.568 -.35440071E+02 283PHI 59 n glu 5 30.242 11.722 10.688 -0.516 0.18181772E+01 284PHI 60 h glu 5 29.429 12.298 10.885 0.294 0.12164192E+00 285PHI 61 ca glu 5 31.001 12.027 9.471 0.040 0.43838453E+01 286PHI 62 ha glu 5 31.809 11.309 9.331 0.111 0.12343156E+02 287PHI 63 cb glu 5 30.056 11.946 8.254 0.056 0.48409438E+01 288PHI 64 hb2 glu 5 29.244 12.654 8.407 -0.017 0.17420701E+01 289PHI 65 hb3 glu 5 30.606 12.253 7.362 -0.017 0.17827361E+01 290PHI 66 cg glu 5 29.445 10.550 8.006 0.014 0.10418739E+01 291PHI 67 hg2 glu 5 30.208 9.897 7.578 -0.043 -.74337697E+00 292PHI 68 hg3 glu 5 29.131 10.121 8.955 -0.043 -.50639443E+01 293PHI 69 cd glu 5 28.224 10.614 7.073 0.805 -.17140419E+02 294PHI 70 oe1 glu 5 27.151 10.029 7.382 -0.819 -.46797207E+02 295PHI 71 oe2 glu 5 28.270 11.341 6.053 -0.819 -.28083214E+02 296PHI 72 c glu 5 31.605 13.431 9.630 0.537 0.81424370E+01 297PHI 73 o glu 5 30.864 14.399 9.812 -0.582 -.70303268E+02 298PHI 74 n thr 6 32.937 13.571 9.642 -0.416 0.25090384E+01 299PHI 75 h thr 6 33.533 12.789 9.413 0.272 0.89449720E+01 300PHI 76 ca thr 6 33.559 14.873 9.863 -0.039 0.18211619E+01 301PHI 77 ha thr 6 33.132 15.334 10.753 0.101 0.82161236E+01 302PHI 78 cb thr 6 35.081 14.736 10.062 0.365 0.20084036E+02 303PHI 79 hb thr 6 35.523 14.344 9.146 0.004 0.14541633E+02 304PHI 80 cg2 thr 6 35.702 16.082 10.387 -0.244 0.50533791E+01 305PHI 81 hg21 thr 6 35.261 16.475 11.303 0.064 -.85929757E+00 306PHI 82 hg22 thr 6 36.777 15.964 10.523 0.064 0.96703517E+00 307PHI 83 hg23 thr 6 35.515 16.777 9.568 0.064 0.73689637E+01 308PHI 84 og1 thr 6 35.334 13.831 11.142 -0.676 -.20366945E+02 309PHI 85 hg1 thr 6 36.282 13.743 11.270 0.410 0.73395844E+01 310PHI 86 c thr 6 33.331 15.829 8.723 0.597 0.36209106E+02 311PHI 87 o thr 6 33.287 15.409 7.570 -0.568 -.18560791E+01 312PHI 88 n ile 7 33.110 17.097 9.056 -0.416 0.93934278E+01 313PHI 89 h ile 7 33.038 17.347 10.032 0.272 0.12075534E+02 314PHI 90 ca ile 7 32.930 18.148 8.057 -0.060 0.17862751E+02 315PHI 91 ha ile 7 32.921 17.695 7.065 0.087 0.23465514E+01 316PHI 92 cb ile 7 31.615 18.957 8.271 0.130 0.25822340E+02 317PHI 93 hb ile 7 31.542 19.237 9.322 0.019 0.16682859E+02 318PHI 94 cg2 ile 7 31.604 20.213 7.410 -0.320 -.77234826E+01 319PHI 95 hg21 ile 7 31.677 19.934 6.358 0.088 -.66524882E+01 320PHI 96 hg22 ile 7 30.677 20.761 7.577 0.088 -.10241809E+01 321PHI 97 hg23 ile 7 32.452 20.845 7.677 0.088 -.40996323E+01 322PHI 98 cg1 ile 7 30.406 18.080 7.919 -0.043 0.43681397E+01 323PHI 99 hg12 ile 7 30.377 17.982 6.834 0.024 0.24961057E+01 324PHI 100 hg13 ile 7 30.570 17.100 8.368 0.024 0.20252717E+01 325PHI 101 cd1 ile 7 29.088 18.648 8.411 -0.066 -.33305309E+01 326PHI 102 hd11 ile 7 28.924 19.628 7.962 0.019 -.22529683E+01 327PHI 103 hd12 ile 7 28.276 17.979 8.128 0.019 -.13335583E+01 328PHI 104 hd13 ile 7 29.117 18.746 9.496 0.019 0.18030068E+01 329PHI 105 c ile 7 34.167 19.052 8.177 0.597 0.33355690E+02 330PHI 106 o ile 7 34.752 19.469 7.174 -0.568 -.23913555E+02 331PHI 107 n ser 8 34.582 19.379 9.404 -0.416 0.74841911E+00 332PHI 108 h ser 8 34.037 19.070 10.202 0.272 -.14112005E+01 333PHI 109 ca ser 8 35.850 20.049 9.699 -0.025 0.14371499E+02 334PHI 110 ha ser 8 36.533 19.860 8.872 0.084 0.17839109E+02 335PHI 111 cb ser 8 35.675 21.570 9.821 0.212 0.29369049E+01 336PHI 112 hb2 ser 8 36.649 22.036 9.974 0.035 0.21673635E+02 337PHI 113 hb3 ser 8 35.259 21.948 8.885 0.035 -.55804658E+01 338PHI 114 og ser 8 34.813 21.938 10.882 -0.655 -.42480049E+02 339PHI 115 hg ser 8 35.328 22.071 11.690 0.428 -.26186424E+02 340PHI 116 c ser 8 36.436 19.458 10.981 0.597 0.33207867E+02 341PHI 117 o ser 8 35.679 19.173 11.915 -0.568 -.60393457E+01 342PHI 118 n pro 9 37.759 19.227 11.047 -0.255 -.11246960E+02 343PHI 119 cd pro 9 38.769 19.568 10.054 0.019 0.39825909E+01 344PHI 120 hd2 pro 9 38.651 20.593 9.700 0.039 0.71759639E+01 345PHI 121 hd3 pro 9 38.709 18.868 9.220 0.039 0.29587851E+01 346PHI 122 cg pro 9 40.115 19.414 10.761 0.019 0.34238942E+01 347PHI 123 hg2 pro 9 40.386 20.355 11.242 0.021 0.25699072E+01 348PHI 124 hg3 pro 9 40.900 19.096 10.074 0.021 0.49974785E+01 349PHI 125 cb pro 9 39.829 18.358 11.828 -0.007 0.37250488E+01 350PHI 126 hb2 pro 9 40.515 18.439 12.671 0.025 0.22482259E+01 351PHI 127 hb3 pro 9 39.897 17.365 11.381 0.025 0.42380214E+01 352PHI 128 ca pro 9 38.376 18.637 12.226 -0.027 0.61286840E+01 353PHI 129 ha pro 9 37.882 17.699 12.479 0.064 0.12718159E+02 354PHI 130 c pro 9 38.280 19.595 13.417 0.590 -.45536504E+01 355PHI 131 o pro 9 38.417 20.807 13.262 -0.575 -.14318487E+02 356PHI 132 n gly 10 38.084 19.027 14.606 -0.416 -.17763222E+02 357PHI 133 h gly 10 37.986 18.026 14.648 0.272 -.17027184E+01 358PHI 134 ca gly 10 38.401 19.704 15.860 -0.025 0.74866738E+01 359PHI 135 ha2 gly 10 38.201 20.773 15.788 0.070 0.82628403E+01 360PHI 136 ha3 gly 10 37.807 19.291 16.674 0.070 -.73514657E+01 361PHI 137 c gly 10 39.874 19.513 16.186 0.597 0.50139375E+01 362PHI 138 o gly 10 40.656 19.075 15.340 -0.568 -.31557571E+02 363PHI 139 n asp 11 40.267 19.771 17.427 -0.516 -.12335505E+02 364PHI 140 h asp 11 39.592 20.050 18.125 0.294 -.16060053E+01 365PHI 141 ca asp 11 41.668 19.639 17.830 0.038 -.30373247E+01 366PHI 142 ha asp 11 42.308 20.087 17.069 0.088 0.97165670E+01 367PHI 143 cb asp 11 41.933 20.345 19.174 -0.030 0.16387559E+00 368PHI 144 hb2 asp 11 43.013 20.371 19.324 -0.012 0.53965783E+00 369PHI 145 hb3 asp 11 41.555 21.363 19.083 -0.012 -.13753549E+01 370PHI 146 cg asp 11 41.276 19.667 20.355 0.799 -.14359397E+02 371PHI 147 od1 asp 11 41.378 20.229 21.462 -0.801 -.46818314E+02 372PHI 148 od2 asp 11 40.658 18.594 20.211 -0.801 -.43986221E+02 373PHI 149 c asp 11 42.186 18.197 17.857 0.537 0.75341153E+01 374PHI 150 o asp 11 43.387 17.967 18.001 -0.582 -.10103812E+02 375PHI 151 n gly 12 41.296 17.228 17.659 -0.416 -.57891197E+01 376PHI 152 h gly 12 40.384 17.573 17.420 0.272 0.10437860E+01 377PHI 153 ca gly 12 41.566 15.794 17.721 -0.025 0.11991360E+02 378PHI 154 ha2 gly 12 40.648 15.246 17.510 0.070 0.55105882E+01 379PHI 155 ha3 gly 12 42.300 15.543 16.954 0.070 0.66275282E+01 380PHI 156 c gly 12 42.109 15.305 19.069 0.597 0.50282712E+01 381PHI 157 o gly 12 42.696 14.224 19.104 -0.568 -.28621071E+02 382PHI 158 n arg 13 41.946 16.059 20.173 -0.348 -.17551462E+02 383PHI 159 h arg 13 41.408 16.911 20.110 0.275 -.92364311E+01 384PHI 160 ca arg 13 42.486 15.675 21.475 -0.264 -.73924165E+01 385PHI 161 ha arg 13 42.789 14.628 21.467 0.156 -.66946661E-02 386PHI 162 cb arg 13 43.719 16.541 21.789 -0.001 0.73319993E+01 387PHI 163 hb2 arg 13 43.359 17.560 21.934 0.033 0.72416272E+01 388PHI 164 hb3 arg 13 44.137 16.167 22.723 0.033 0.60296130E+01 389PHI 165 cg arg 13 44.793 16.533 20.717 0.039 0.73564005E+01 390PHI 166 hg2 arg 13 45.296 15.566 20.731 0.029 0.66620364E+01 391PHI 167 hg3 arg 13 44.321 16.683 19.746 0.029 -.18495648E+01 392PHI 168 cd arg 13 45.811 17.636 20.960 0.049 0.88923178E+01 393PHI 169 hd2 arg 13 45.313 18.603 20.887 0.069 0.82421637E+01 394PHI 170 hd3 arg 13 46.232 17.519 21.958 0.069 0.18403496E+02 395PHI 171 ne arg 13 46.901 17.596 19.984 -0.530 -.13840136E+02 396PHI 172 he arg 13 46.644 17.675 19.010 0.346 0.77530966E+01 397PHI 173 cz arg 13 48.192 17.465 20.293 0.808 0.55784588E+02 398PHI 174 nh1 arg 13 49.099 17.436 19.322 -0.863 0.18868174E+02 399PHI 175 hh11 arg 13 48.806 17.513 18.358 0.448 0.52100170E+00 400PHI 176 hh12 arg 13 50.078 17.337 19.552 0.448 0.15038062E+02 401PHI 177 nh2 arg 13 48.581 17.364 21.564 -0.863 -.26007477E+02 402PHI 178 hh21 arg 13 47.893 17.387 22.303 0.448 -.17939989E+02 403PHI 179 hh22 arg 13 49.562 17.266 21.782 0.448 0.10167324E+02 404PHI 180 c arg 13 41.519 15.814 22.648 0.734 0.15181175E+02 405PHI 181 o arg 13 41.565 15.015 23.589 -0.589 -.96930914E+01 406PHI 182 n thr 14 40.632 16.806 22.580 -0.416 0.10899947E+02 407PHI 183 h thr 14 40.674 17.437 21.781 0.272 0.17340940E+02 408PHI 184 ca thr 14 39.771 17.220 23.695 -0.039 0.12798964E+02 409PHI 185 ha thr 14 40.175 16.827 24.627 0.101 0.91049757E+01 410PHI 186 cb thr 14 39.761 18.754 23.824 0.365 0.98729553E+01 411PHI 187 hb thr 14 39.243 19.200 22.974 0.004 0.19311701E+02 412PHI 188 cg2 thr 14 39.101 19.203 25.127 -0.244 0.70384228E+00 413PHI 189 hg21 thr 14 39.635 18.785 25.980 0.064 0.27495730E+00 414PHI 190 hg22 thr 14 39.131 20.291 25.188 0.064 0.74556720E+00 415PHI 191 hg23 thr 14 38.062 18.878 25.151 0.064 0.38046107E+01 416PHI 192 og1 thr 14 41.082 19.238 23.852 -0.676 -.32691933E+02 417PHI 193 hg1 thr 14 41.232 19.667 22.971 0.410 -.29010344E+02 418PHI 194 c thr 14 38.363 16.664 23.495 0.597 0.46185532E+01 419PHI 195 o thr 14 37.554 17.258 22.785 -0.568 -.14248329E+02 420PHI 196 n phe 15 38.064 15.503 24.094 -0.416 0.26461141E+01 421PHI 197 h phe 15 38.738 15.107 24.734 0.272 0.64958010E+01 422PHI 198 ca phe 15 36.785 14.812 23.916 -0.002 0.17955217E+02 423PHI 199 ha phe 15 36.245 15.241 23.072 0.098 0.10862929E+02 424PHI 200 cb phe 15 37.022 13.328 23.641 -0.034 0.45696583E+01 425PHI 201 hb2 phe 15 37.646 12.894 24.422 0.030 0.36398752E+01 426PHI 202 hb3 phe 15 36.069 12.800 23.602 0.030 0.38006442E+01 427PHI 203 cg phe 15 37.712 13.059 22.345 0.012 -.14461348E+02 428PHI 204 cd1 phe 15 36.978 12.788 21.199 -0.126 -.15442753E+02 429PHI 205 hd1 phe 15 35.890 12.770 21.261 0.133 -.54155326E+01 430PHI 206 ce1 phe 15 37.610 12.541 19.982 -0.170 -.22637407E+02 431PHI 207 he1 phe 15 37.016 12.332 19.092 0.143 -.23229766E+01 432PHI 208 cz phe 15 39.008 12.562 19.901 -0.107 -.20943563E+02 433PHI 209 hz phe 15 39.514 12.370 18.955 0.130 0.34854140E+01 434PHI 210 ce2 phe 15 39.754 12.833 21.049 -0.170 -.25715218E+02 435PHI 211 he2 phe 15 40.843 12.852 20.998 0.143 0.31330996E+01 436PHI 212 cd2 phe 15 39.105 13.080 22.265 -0.126 -.20892490E+02 437PHI 213 hd2 phe 15 39.689 13.292 23.161 0.133 -.95741051E+00 438PHI 214 c phe 15 35.909 14.983 25.149 0.597 0.12908341E+02 439PHI 215 o phe 15 36.394 14.908 26.284 -0.568 -.51512661E+02 440PHI 216 n pro 16 34.600 15.265 24.942 -0.255 0.46037025E+01 441PHI 217 cd pro 16 33.923 15.459 23.659 0.019 0.65821528E+01 442PHI 218 hd2 pro 16 33.794 14.496 23.161 0.039 0.43993759E+01 443PHI 219 hd3 pro 16 34.463 16.153 23.015 0.039 0.34144442E+01 444PHI 220 cg pro 16 32.563 16.067 23.968 0.019 0.62497315E+01 445PHI 221 hg2 pro 16 31.803 15.756 23.259 0.021 0.68168912E+01 446PHI 222 hg3 pro 16 32.648 17.146 23.966 0.021 0.48672042E+01 447PHI 223 cb pro 16 32.264 15.562 25.368 -0.007 0.72092786E+01 448PHI 224 hb2 pro 16 31.788 14.588 25.274 0.025 0.76019173E+01 449PHI 225 hb3 pro 16 31.625 16.250 25.922 0.025 0.39106178E+01 450PHI 226 ca pro 16 33.639 15.412 26.025 -0.027 0.16353746E+02 451PHI 227 ha pro 16 33.875 16.315 26.589 0.064 0.70534530E+01 452PHI 228 c pro 16 33.643 14.204 26.952 0.590 0.12540779E+02 453PHI 229 o pro 16 33.717 13.050 26.510 -0.575 -.48218422E+02 454PHI 230 n lys 17 33.484 14.456 28.249 -0.348 -.83026533E+01 455PHI 231 h lys 17 33.555 15.413 28.565 0.275 -.63575476E+00 456PHI 232 ca lys 17 33.344 13.405 29.250 -0.240 -.16469141E+02 457PHI 233 ha lys 17 33.366 12.431 28.761 0.143 -.68853183E+01 458PHI 234 cb lys 17 34.483 13.465 30.273 -0.009 -.37642032E+00 459PHI 235 hb2 lys 17 34.473 14.466 30.705 0.036 0.11176603E+01 460PHI 236 hb3 lys 17 34.256 12.733 31.048 0.036 0.52719998E+01 461PHI 237 cg lys 17 35.869 13.176 29.689 0.019 0.18903520E+01 462PHI 238 hg2 lys 17 36.134 13.986 29.008 0.010 -.14934878E+01 463PHI 239 hg3 lys 17 36.589 13.141 30.507 0.010 0.33635347E+01 464PHI 240 cd lys 17 35.891 11.847 28.933 -0.048 0.70182223E+01 465PHI 241 hd2 lys 17 35.807 11.039 29.659 0.062 0.61967235E+01 466PHI 242 hd3 lys 17 35.034 11.821 28.260 0.062 0.62740932E+01 467PHI 243 ce lys 17 37.173 11.675 28.128 -0.014 0.12384779E+02 468PHI 244 he2 lys 17 37.396 12.616 27.625 0.114 0.10317266E+02 469PHI 245 he3 lys 17 37.984 11.430 28.814 0.114 0.16203199E+02 470PHI 246 nz lys 17 37.036 10.592 27.115 -0.385 0.22567854E+02 471PHI 247 hz1 lys 17 36.286 10.820 26.478 0.340 0.23059237E+02 472PHI 248 hz2 lys 17 37.900 10.503 26.599 0.340 0.22418558E+02 473PHI 249 hz3 lys 17 36.830 9.720 27.580 0.340 0.25478371E+02 474PHI 250 c lys 17 32.013 13.597 29.964 0.734 0.16032789E+02 475PHI 251 o lys 17 31.483 14.714 30.007 -0.589 -.47136240E+01 476PHI 252 n arg 18 31.483 12.509 30.519 -0.348 0.15000700E+02 477PHI 253 h arg 18 31.972 11.629 30.439 0.275 0.25413563E+02 478PHI 254 ca arg 18 30.220 12.537 31.255 -0.264 0.70023289E+01 479PHI 255 ha arg 18 29.401 12.747 30.567 0.156 0.91306677E+01 480PHI 256 cb arg 18 29.954 11.185 31.939 -0.001 0.12205143E+02 481PHI 257 hb2 arg 18 30.795 10.999 32.608 0.033 0.97002497E+01 482PHI 258 hb3 arg 18 29.043 11.302 32.525 0.033 0.13007938E+02 483PHI 259 cg arg 18 29.796 10.010 30.985 0.039 0.13989983E+02 484PHI 260 hg2 arg 18 30.680 9.953 30.349 0.029 0.11971111E+02 485PHI 261 hg3 arg 18 29.709 9.094 31.568 0.029 0.70127735E+01 486PHI 262 cd arg 18 28.547 10.179 30.110 0.049 0.17278545E+01 487PHI 263 hd2 arg 18 27.732 9.586 30.525 0.069 0.12173421E+02 488PHI 264 hd3 arg 18 28.259 11.230 30.091 0.069 0.12944422E+02 489PHI 265 ne arg 18 28.792 9.744 28.759 -0.530 -.74167180E+01 490PHI 266 he arg 18 29.600 9.142 28.689 0.346 0.78696632E+00 491PHI 267 cz arg 18 27.986 9.853 27.702 0.808 0.22827223E+02 492PHI 268 nh1 arg 18 28.481 9.497 26.531 -0.863 -.64206147E+01 493PHI 269 hh11 arg 18 29.432 9.161 26.469 0.448 -.63275604E+01 494PHI 270 hh12 arg 18 27.907 9.563 25.702 0.448 0.24253912E+01 495PHI 271 nh2 arg 18 26.672 10.056 27.801 -0.863 0.97743607E+01 496PHI 272 hh21 arg 18 26.244 10.135 28.712 0.448 0.19264400E+02 497PHI 273 hh22 arg 18 26.111 10.131 26.964 0.448 0.17806559E+02 498PHI 274 c arg 18 30.307 13.615 32.319 0.734 0.49029804E+02 499PHI 275 o arg 18 31.301 13.697 33.041 -0.589 0.43843975E+01 500PHI 276 n gly 19 29.286 14.459 32.397 -0.416 -.44703503E+01 501PHI 277 h gly 19 28.492 14.389 31.776 0.272 -.98220720E+01 502PHI 278 ca gly 19 29.291 15.514 33.389 -0.025 0.11113119E+02 503PHI 279 ha2 gly 19 28.295 15.549 33.829 0.070 0.92268848E+01 504PHI 280 ha3 gly 19 30.016 15.236 34.153 0.070 0.53309302E+01 505PHI 281 c gly 19 29.641 16.886 32.855 0.597 -.78100592E+00 506PHI 282 o gly 19 29.278 17.897 33.449 -0.568 -.19780075E+02 507PHI 283 n gln 20 30.404 16.964 31.759 -0.416 -.36757288E+01 508PHI 284 h gln 20 30.690 16.120 31.282 0.272 0.11288183E+02 509PHI 285 ca gln 20 30.764 18.248 31.152 -0.003 0.13181953E+02 510PHI 286 ha gln 20 31.028 18.966 31.934 0.085 0.13104556E+02 511PHI 287 cb gln 20 31.966 18.086 30.218 -0.004 0.39335215E+01 512PHI 288 hb2 gln 20 31.754 17.333 29.458 0.017 0.18391335E+01 513PHI 289 hb3 gln 20 32.147 19.037 29.714 0.017 0.27197738E+01 514PHI 290 cg gln 20 33.227 17.704 30.997 -0.065 0.15516430E+02 515PHI 291 hg2 gln 20 33.365 18.399 31.827 0.035 0.67352347E+01 516PHI 292 hg3 gln 20 33.130 16.695 31.397 0.035 0.83740454E+01 517PHI 293 cd gln 20 34.437 17.765 30.087 0.695 -.10115060E+02 518PHI 294 oe1 gln 20 34.763 16.817 29.387 -0.609 -.41138760E+02 519PHI 295 ne2 gln 20 35.123 18.885 30.038 -0.941 -.43162811E+02 520PHI 296 he21 gln 20 35.905 18.920 29.414 0.425 -.96381989E+01 521PHI 297 he22 gln 20 34.798 19.686 30.562 0.425 -.16197550E+02 522PHI 298 c gln 20 29.594 18.832 30.367 0.597 0.21073833E+02 523PHI 299 o gln 20 28.758 18.090 29.838 -0.568 -.16529951E+02 524PHI 300 n thr 21 29.578 20.154 30.238 -0.416 -.24153652E+01 525PHI 301 h thr 21 30.322 20.686 30.666 0.272 0.34562912E+01 526PHI 302 ca thr 21 28.579 20.866 29.473 -0.039 0.32128849E+01 527PHI 303 ha thr 21 27.656 20.291 29.406 0.101 0.10323126E+02 528PHI 304 cb thr 21 28.270 22.209 30.112 0.365 -.68168192E+01 529PHI 305 hb thr 21 29.206 22.748 30.261 0.004 0.16989347E+01 530PHI 306 cg2 thr 21 27.352 23.029 29.239 -0.244 -.15673354E+02 531PHI 307 hg21 thr 21 26.416 22.491 29.089 0.064 -.24979427E+01 532PHI 308 hg22 thr 21 27.149 23.985 29.722 0.064 -.75531278E+01 533PHI 309 hg23 thr 21 27.828 23.204 28.274 0.064 -.36250317E+01 534PHI 310 og1 thr 21 27.671 21.980 31.384 -0.676 -.36701836E+02 535PHI 311 hg1 thr 21 27.471 22.822 31.799 0.410 -.11881288E+02 536PHI 312 c thr 21 29.113 21.122 28.086 0.597 0.12490945E+02 537PHI 313 o thr 21 30.167 21.743 27.920 -0.568 -.58139843E+02 538PHI 314 n cys 22 28.434 20.592 27.087 -0.416 0.37047009E+01 539PHI 315 h cys 22 27.626 20.012 27.260 0.272 0.28321826E+01 540PHI 316 ca cys 22 28.833 20.818 25.718 0.021 -.17371547E+01 541PHI 317 ha cys 22 29.906 21.006 25.667 0.112 0.99606669E+00 542PHI 318 cb cys 22 28.515 19.599 24.879 -0.123 -.69603810E+01 543PHI 319 hb2 cys 22 27.447 19.383 24.901 0.111 0.66031618E+01 544PHI 320 hb3 cys 22 28.834 19.747 23.847 0.111 0.13537369E+01 545PHI 321 sg cys 22 29.331 18.116 25.440 -0.312 -.10001252E+02 546PHI 322 hg cys 22 28.828 17.318 24.503 0.193 0.67461462E+01 547PHI 323 c cys 22 28.085 22.025 25.180 0.597 0.14945132E+02 548PHI 324 o cys 22 26.889 22.196 25.443 -0.568 -.14864644E+01 549PHI 325 n val 23 28.800 22.901 24.487 -0.416 -.26218152E+01 550PHI 326 h val 23 29.792 22.751 24.371 0.272 0.42571750E+01 551PHI 327 ca val 23 28.203 24.087 23.877 -0.088 0.77348866E+01 552PHI 328 ha val 23 27.157 24.198 24.160 0.097 0.61360111E+01 553PHI 329 cb val 23 28.954 25.366 24.266 0.299 0.10621406E+02 554PHI 330 hb val 23 29.993 25.286 23.945 -0.030 0.56046076E+01 555PHI 331 cg1 val 23 28.312 26.563 23.599 -0.319 -.63236318E+01 556PHI 332 hg11 val 23 27.274 26.645 23.919 0.079 -.10503961E+01 557PHI 333 hg12 val 23 28.851 27.468 23.879 0.079 0.70440608E+00 558PHI 334 hg13 val 23 28.349 26.440 22.516 0.079 -.55856436E+00 559PHI 335 cg2 val 23 28.972 25.518 25.765 -0.319 -.32631378E+01 560PHI 336 hg21 val 23 29.473 24.659 26.212 0.079 -.62130404E+01 561PHI 337 hg22 val 23 29.508 26.429 26.032 0.079 -.66806155E+00 562PHI 338 hg23 val 23 27.949 25.576 26.137 0.079 0.40358911E+01 563PHI 339 c val 23 28.287 23.861 22.366 0.597 -.11151269E+02 564PHI 340 o val 23 29.384 23.811 21.794 -0.568 -.26499985E+02 565PHI 341 n val 24 27.136 23.757 21.703 -0.416 -.11259105E+02 566PHI 342 h val 24 26.268 23.828 22.227 0.272 0.21357281E+01 567PHI 343 ca val 24 27.051 23.388 20.285 -0.088 0.63057580E+01 568PHI 344 ha val 24 28.057 23.402 19.877 0.097 0.73388624E+00 569PHI 345 cb val 24 26.507 21.951 20.095 0.299 0.16345955E+02 570PHI 346 hb val 24 26.486 21.743 19.025 -0.030 0.12703587E+02 571PHI 347 cg1 val 24 27.397 20.890 20.753 -0.319 -.88834696E+01 572PHI 348 hg11 val 24 27.425 21.026 21.834 0.079 -.38355606E+01 573PHI 349 hg12 val 24 27.015 19.894 20.528 0.079 -.78333240E+01 574PHI 350 hg13 val 24 28.404 20.964 20.352 0.079 0.35461792E+00 575PHI 351 cg2 val 24 25.086 21.748 20.635 -0.319 0.58754892E+01 576PHI 352 hg21 val 24 24.401 22.446 20.161 0.079 0.10554323E+03 577PHI 353 hg22 val 24 24.753 20.735 20.409 0.079 0.65315289E+01 578PHI 354 hg23 val 24 25.064 21.897 21.715 0.079 0.57442927E+01 579PHI 355 c val 24 26.235 24.379 19.456 0.597 0.87441111E+01 580PHI 356 o val 24 25.238 24.945 19.915 -0.568 -.11568557E+02 581PHI 357 n hid 25 26.593 24.523 18.182 -0.416 0.13382229E+02 582PHI 358 h hid 25 27.425 24.027 17.864 0.272 0.15107853E+02 583PHI 359 ca hid 25 25.702 25.083 17.165 0.019 0.16781210E+02 584PHI 360 ha hid 25 24.803 25.439 17.652 0.088 0.23212902E+02 585PHI 361 cb hid 25 26.348 26.282 16.449 -0.046 0.11001685E+02 586PHI 362 hb2 hid 25 27.428 26.280 16.614 0.040 0.96642971E+01 587PHI 363 hb3 hid 25 26.188 26.184 15.376 0.040 0.13640942E+02 588PHI 364 cg hid 25 25.773 27.617 16.872 -0.027 -.47554374E+01 589PHI 365 nd1 hid 25 24.435 27.945 16.958 -0.381 -.30654518E+02 590PHI 366 hd1 hid 25 23.646 27.344 16.750 0.365 0.28925500E+01 591PHI 367 ce1 hid 25 24.334 29.240 17.280 0.206 0.30708199E+01 592PHI 368 he1 hid 25 23.405 29.782 17.379 0.139 0.18466024E+02 593PHI 369 ne2 hid 25 25.550 29.776 17.430 -0.573 -.38242760E+02 594PHI 370 cd2 hid 25 26.474 28.759 17.154 0.129 -.19392036E+02 595PHI 371 hd2 hid 25 27.550 28.867 17.133 0.115 0.98351660E+01 596PHI 372 c hid 25 25.285 23.960 16.212 0.597 -.70746408E+01 597PHI 373 o hid 25 26.127 23.171 15.797 -0.568 -.44462868E+02 598PHI 374 n tyr 26 23.992 23.847 15.893 -0.416 -.38603976E+03 599PHI 375 h tyr 26 23.320 24.550 16.166 0.272 0.22445145E+02 600PHI 376 ca tyr 26 23.463 22.687 15.180 -0.001 0.12737939E+02 601PHI 377 ha tyr 26 24.270 22.347 14.559 0.088 0.75535057E+02 602PHI 378 cb tyr 26 23.082 21.570 16.166 -0.015 -.50062294E+01 603PHI 379 hb2 tyr 26 22.958 20.640 15.609 0.030 0.42429127E+02 604PHI 380 hb3 tyr 26 23.897 21.410 16.875 0.030 0.27704536E+02 605PHI 381 cg tyr 26 21.798 21.854 16.921 -0.001 -.11990327E+02 606PHI 382 cd1 tyr 26 20.552 21.428 16.409 -0.191 -.17123976E+03 607PHI 383 hd1 tyr 26 20.507 20.860 15.492 0.170 0.14584625E+03 608PHI 384 ce1 tyr 26 19.358 21.756 17.080 -0.234 -.19835265E+03 609PHI 385 he1 tyr 26 18.402 21.442 16.687 0.166 0.13880405E+03 610PHI 386 cz tyr 26 19.413 22.495 18.280 0.323 0.28354544E+03 611PHI 387 oh tyr 26 18.299 22.874 18.952 -0.558 -.69465894E+03 612PHI 388 hh tyr 26 17.477 22.530 18.516 0.399 0.35905002E+03 613PHI 389 ce2 tyr 26 20.657 22.883 18.796 -0.234 -.26069809E+03 614PHI 390 he2 tyr 26 20.659 23.396 19.732 0.166 0.12320384E+03 615PHI 391 cd2 tyr 26 21.849 22.589 18.117 -0.191 -.20726897E+03 616PHI 392 hd2 tyr 26 22.801 22.893 18.527 0.170 0.22279987E+03 617PHI 393 c tyr 26 22.265 23.000 14.279 0.597 0.57473456E+03 618PHI 394 o tyr 26 21.636 24.048 14.443 -0.568 -.46557181E+03 619PHI 395 n thr 27 21.923 22.048 13.395 -0.416 -.46112986E+01 620PHI 396 h thr 27 22.568 21.278 13.288 0.272 0.81675882E+01 621PHI 397 ca thr 27 20.816 22.150 12.469 -0.039 0.17217385E+01 622PHI 398 ha thr 27 20.080 22.817 12.918 0.101 0.13363001E+02 623PHI 399 cb thr 27 21.229 22.721 11.119 0.365 -.27784195E+01 624PHI 400 hb thr 27 22.073 22.149 10.733 0.004 0.11375050E+02 625PHI 401 cg2 thr 27 20.059 22.642 10.124 -0.244 -.27452257E+01 626PHI 402 hg21 thr 27 19.215 23.215 10.508 0.064 0.60478538E+00 627PHI 403 hg22 thr 27 20.370 23.054 9.163 0.064 -.39480963E+00 628PHI 404 hg23 thr 27 19.762 21.602 9.993 0.064 -.16495624E+01 629PHI 405 og1 thr 27 21.569 24.097 11.285 -0.676 -.32131397E+02 630PHI 406 hg1 thr 27 21.831 24.466 10.438 0.410 -.77619958E+01 631PHI 407 c thr 27 20.302 20.714 12.308 0.597 0.13938764E+02 632PHI 408 o thr 27 21.083 19.798 12.020 -0.568 -.74651394E+01 633PHI 409 n gly 28 19.027 20.476 12.598 -0.416 0.27708070E+01 634PHI 410 h gly 28 18.416 21.265 12.787 0.272 0.11061606E+01 635PHI 411 ca gly 28 18.406 19.154 12.526 -0.025 0.19553221E+02 636PHI 412 ha2 gly 28 19.160 18.365 12.531 0.070 0.97692451E+01 637PHI 413 ha3 gly 28 17.751 19.006 13.385 0.070 0.10913072E+02 638PHI 414 c gly 28 17.566 19.044 11.263 0.597 0.37388496E+02 639PHI 415 o gly 28 16.803 19.966 10.952 -0.568 -.17296036E+02 640PHI 416 n met 29 17.708 17.933 10.540 -0.416 0.10613430E+02 641PHI 417 h met 29 18.317 17.206 10.887 0.272 0.13849317E+02 642PHI 418 ca met 29 16.984 17.694 9.298 -0.024 0.31343186E+01 643PHI 419 ha met 29 16.172 18.415 9.197 0.088 0.18477517E+00 644PHI 420 cb met 29 17.920 17.844 8.102 0.034 0.10482853E+02 645PHI 421 hb2 met 29 18.775 17.188 8.269 0.024 0.74087272E+01 646PHI 422 hb3 met 29 17.377 17.514 7.216 0.024 0.94007320E+01 647PHI 423 cg met 29 18.404 19.256 7.897 0.002 0.26941381E+01 648PHI 424 hg2 met 29 17.639 19.815 7.358 0.044 0.16385392E+01 649PHI 425 hg3 met 29 18.570 19.715 8.871 0.044 0.28250337E+01 650PHI 426 sd met 29 19.920 19.296 6.967 -0.274 -.40252239E+02 651PHI 427 ce met 29 21.176 19.051 8.332 -0.054 -.18832430E+01 652PHI 428 he1 met 29 20.994 18.098 8.827 0.068 -.13854096E+01 653PHI 429 he2 met 29 22.180 19.053 7.907 0.068 0.77734208E+00 654PHI 430 he3 met 29 21.088 19.860 9.057 0.068 0.42200729E+00 655PHI 431 c met 29 16.360 16.301 9.262 0.597 -.87258167E+01 656PHI 432 o met 29 16.770 15.396 10.009 -0.568 -.28131084E+02 657PHI 433 n leu 30 15.225 16.162 8.585 -0.416 -.15003131E+02 658PHI 434 h leu 30 14.880 16.956 8.060 0.272 0.25477707E+01 659PHI 435 ca leu 30 14.632 14.852 8.315 -0.052 0.53227487E+01 660PHI 436 ha leu 30 14.723 14.199 9.186 0.092 0.76690130E+01 661PHI 437 cb leu 30 13.147 15.041 7.964 -0.110 0.27729788E+01 662PHI 438 hb2 leu 30 13.101 15.668 7.077 0.046 -.60013914E+00 663PHI 439 hb3 leu 30 12.721 14.069 7.712 0.046 0.24199374E+00 664PHI 440 cg leu 30 12.281 15.703 9.053 0.353 0.73423581E+01 665PHI 441 hg leu 30 12.635 16.720 9.228 -0.036 0.57277198E+01 666PHI 442 cd1 leu 30 10.827 15.788 8.584 -0.412 -.37565216E+02 667PHI 443 hd11 leu 30 10.426 14.785 8.442 0.100 -.87668695E+01 668PHI 444 hd12 leu 30 10.234 16.318 9.330 0.100 -.10141567E+02 669PHI 445 hd13 leu 30 10.788 16.326 7.637 0.100 -.18246323E+02 670PHI 446 cd2 leu 30 12.302 14.943 10.381 -0.412 -.88613033E+01 671PHI 447 hd21 leu 30 13.307 14.979 10.801 0.100 -.10388474E+01 672PHI 448 hd22 leu 30 11.620 15.413 11.088 0.100 -.29584510E+01 673PHI 449 hd23 leu 30 12.012 13.904 10.223 0.100 -.86716576E+01 674PHI 450 c leu 30 15.413 14.204 7.162 0.597 0.30497833E+02 675PHI 451 o leu 30 16.215 14.885 6.523 -0.568 0.68892553E-01 676PHI 452 n glu 31 15.166 12.925 6.871 -0.516 -.47733822E+02 677PHI 453 h glu 31 14.564 12.402 7.490 0.294 -.11960696E+02 678PHI 454 ca glu 31 15.841 12.206 5.789 0.040 0.53320770E+01 679PHI 455 ha glu 31 16.882 12.027 6.057 0.111 0.46064153E+01 680PHI 456 cb glu 31 15.161 10.858 5.538 0.056 0.78944702E+01 681PHI 457 hb2 glu 31 14.086 11.036 5.510 -0.017 0.19878532E+01 682PHI 458 hb3 glu 31 15.495 10.502 4.563 -0.017 0.32647371E+01 683PHI 459 cg glu 31 15.473 9.813 6.593 0.014 0.11602741E+02 684PHI 460 hg2 glu 31 16.484 9.443 6.424 -0.043 0.38842750E+01 685PHI 461 hg3 glu 31 15.429 10.321 7.556 -0.043 0.53463501E+00 686PHI 462 cd glu 31 14.495 8.641 6.590 0.805 -.79978962E+01 687PHI 463 oe1 glu 31 14.497 7.859 5.612 -0.819 -.31159555E+02 688PHI 464 oe2 glu 31 13.741 8.493 7.581 -0.819 -.45432487E+02 689PHI 465 c glu 31 15.928 12.983 4.473 0.537 -.10342957E+02 690PHI 466 o glu 31 16.988 13.043 3.850 -0.582 -.91401718E+02 691PHI 467 n asp 32 14.829 13.622 4.089 -0.516 -.34345348E+01 692PHI 468 h asp 32 13.986 13.537 4.637 0.294 0.15694741E+01 693PHI 469 ca asp 32 14.770 14.379 2.840 0.038 0.64205346E+01 694PHI 470 ha asp 32 15.191 13.789 2.025 0.088 0.12018399E+02 695PHI 471 cb asp 32 13.316 14.716 2.500 -0.030 -.17529501E-01 696PHI 472 hb2 asp 32 13.313 15.119 1.487 -0.012 -.68385738E+00 697PHI 473 hb3 asp 32 12.723 13.802 2.528 -0.012 -.25753281E+01 698PHI 474 cg asp 32 12.721 15.734 3.450 0.799 -.43889823E+01 699PHI 475 od1 asp 32 12.358 16.837 2.991 -0.801 -.39784573E+02 700PHI 476 od2 asp 32 12.642 15.437 4.661 -0.801 -.30326473E+02 701PHI 477 c asp 32 15.599 15.663 2.787 0.537 0.89480190E+01 702PHI 478 o asp 32 15.917 16.156 1.706 -0.582 -.37477248E+01 703PHI 479 n gly 33 16.021 16.163 3.949 -0.416 -.69346380E+01 704PHI 480 h gly 33 15.848 15.598 4.777 0.272 0.18381266E+00 705PHI 481 ca gly 33 16.782 17.399 4.107 -0.025 0.54598398E+01 706PHI 482 ha2 gly 33 17.608 17.213 4.793 0.070 0.52516994E+01 707PHI 483 ha3 gly 33 17.194 17.709 3.147 0.070 0.92721707E+00 708PHI 484 c gly 33 15.945 18.552 4.664 0.597 0.70444560E+01 709PHI 485 o gly 33 16.471 19.653 4.850 -0.568 -.92760401E+01 710PHI 486 n lys 34 14.651 18.339 4.958 -0.348 -.31627674E+01 711PHI 487 h lys 34 14.282 17.403 4.872 0.275 0.11794190E+02 712PHI 488 ca lys 34 13.801 19.366 5.548 -0.240 -.15402576E+02 713PHI 489 ha lys 34 13.854 20.271 4.942 0.143 0.63028541E+01 714PHI 490 cb lys 34 12.339 18.908 5.618 -0.009 -.46804352E+01 715PHI 491 hb2 lys 34 12.014 18.716 4.595 0.036 -.69495373E+01 716PHI 492 hb3 lys 34 12.321 17.978 6.186 0.036 -.30873687E+01 717PHI 493 cg lys 34 11.389 19.931 6.276 0.019 0.75901990E+01 718PHI 494 hg2 lys 34 11.693 20.054 7.315 0.010 0.63485088E+01 719PHI 495 hg3 lys 34 11.499 20.880 5.751 0.010 0.51777449E+01 720PHI 496 cd lys 34 9.927 19.485 6.221 -0.048 0.10470692E+02 721PHI 497 hd2 lys 34 9.827 18.545 6.763 0.062 0.86285248E+01 722PHI 498 hd3 lys 34 9.310 20.247 6.697 0.062 0.12786055E+02 723PHI 499 ce lys 34 9.470 19.290 4.777 -0.014 0.11812428E+02 724PHI 500 he2 lys 34 9.471 20.266 4.292 0.114 0.13826427E+02 725PHI 501 he3 lys 34 10.192 18.639 4.283 0.114 0.79862452E+01 726PHI 502 nz lys 34 8.112 18.689 4.679 -0.385 0.26121668E+02 727PHI 503 hz1 lys 34 7.443 19.293 5.135 0.340 0.13844831E+02 728PHI 504 hz2 lys 34 7.861 18.583 3.706 0.340 0.28170502E+02 729PHI 505 hz3 lys 34 8.111 17.785 5.128 0.340 0.22496973E+02 730PHI 506 c lys 34 14.294 19.698 6.946 0.734 0.30373947E+02 731PHI 507 o lys 34 14.377 18.826 7.826 -0.589 -.19735203E+02 732PHI 508 n lys 35 14.613 20.967 7.141 -0.348 0.24293205E+02 733PHI 509 h lys 35 14.514 21.634 6.388 0.275 0.14186903E+02 734PHI 510 ca lys 35 15.088 21.444 8.422 -0.240 -.74895072E+01 735PHI 511 ha lys 35 15.874 20.792 8.802 0.143 -.71568638E+00 736PHI 512 cb lys 35 15.657 22.845 8.257 -0.009 -.25993898E+01 737PHI 513 hb2 lys 35 16.458 22.782 7.519 0.036 0.31603346E+01 738PHI 514 hb3 lys 35 14.856 23.474 7.869 0.036 0.46124773E+01 739PHI 515 cg lys 35 16.194 23.444 9.530 0.019 0.84524565E+01 740PHI 516 hg2 lys 35 15.546 23.157 10.358 0.010 0.73989186E+01 741PHI 517 hg3 lys 35 17.199 23.061 9.706 0.010 0.61214867E+01 742PHI 518 cd lys 35 16.241 24.951 9.427 -0.048 0.10078753E+02 743PHI 519 hd2 lys 35 15.223 25.322 9.306 0.062 0.69124613E+01 744PHI 520 hd3 lys 35 16.665 25.348 10.349 0.062 0.66748047E+01 745PHI 521 ce lys 35 17.081 25.397 8.256 -0.014 0.10934940E+02 746PHI 522 he2 lys 35 18.085 24.984 8.355 0.114 0.17788031E+02 747PHI 523 he3 lys 35 16.630 25.036 7.331 0.114 0.12475968E+02 748PHI 524 nz lys 35 17.157 26.875 8.223 -0.385 0.59084380E+00 749PHI 525 hz1 lys 35 17.576 27.210 9.079 0.340 -.12139087E+02 750PHI 526 hz2 lys 35 17.721 27.166 7.437 0.340 0.39468338E+01 751PHI 527 hz3 lys 35 16.227 27.258 8.130 0.340 0.37578177E+01 752PHI 528 c lys 35 13.921 21.495 9.398 0.734 0.35673439E+02 753PHI 529 o lys 35 12.824 21.932 9.037 -0.589 -.25709797E+02 754PHI 530 n phe 36 14.082 20.968 10.608 -0.416 0.14974519E+02 755PHI 531 h phe 36 14.966 20.523 10.824 0.272 0.13828117E+02 756PHI 532 ca phe 36 13.008 20.963 11.620 -0.002 0.21465108E+01 757PHI 533 ha phe 36 12.151 21.526 11.247 0.098 0.20223327E+01 758PHI 534 cb phe 36 12.505 19.534 11.876 -0.034 0.23364816E+01 759PHI 535 hb2 phe 36 11.572 19.594 12.439 0.030 0.13758440E+01 760PHI 536 hb3 phe 36 12.273 19.058 10.922 0.030 0.11865188E+01 761PHI 537 cg phe 36 13.471 18.665 12.653 0.012 -.80383291E+01 762PHI 538 cd1 phe 36 14.346 17.800 11.974 -0.126 -.86469517E+01 763PHI 539 hd1 phe 36 14.307 17.728 10.897 0.133 0.28608055E+01 764PHI 540 ce1 phe 36 15.276 17.036 12.699 -0.170 -.24253729E+02 765PHI 541 he1 phe 36 15.949 16.369 12.182 0.143 -.51260486E+01 766PHI 542 cz phe 36 15.334 17.141 14.097 -0.107 -.94490120E+02 767PHI 543 hz phe 36 16.056 16.562 14.642 0.130 0.15503603E+03 768PHI 544 ce2 phe 36 14.453 17.994 14.781 -0.170 -.15001355E+03 769PHI 545 he2 phe 36 14.494 18.075 15.858 0.143 0.18962128E+03 770PHI 546 cd2 phe 36 13.514 18.748 14.059 -0.126 -.12878241E+03 771PHI 547 hd2 phe 36 12.839 19.410 14.584 0.133 0.95991127E+02 772PHI 548 c phe 36 13.420 21.676 12.910 0.597 0.87804356E+01 773PHI 549 o phe 36 12.560 22.118 13.665 -0.568 -.29774977E+02 774PHI 550 n asp 37 14.725 21.852 13.131 -0.516 0.21206543E+01 775PHI 551 h asp 37 15.389 21.447 12.488 0.294 -.96512133E+00 776PHI 552 ca asp 37 15.261 22.676 14.208 0.038 0.46440990E+02 777PHI 553 ha asp 37 14.589 23.522 14.361 0.088 0.94579666E+02 778PHI 554 cb asp 37 15.303 21.844 15.501 -0.030 -.33773379E+01 779PHI 555 hb2 asp 37 14.334 21.373 15.668 -0.012 -.65505953E+01 780PHI 556 hb3 asp 37 16.054 21.057 15.399 -0.012 -.16592949E+02 781PHI 557 cg asp 37 15.623 22.707 16.717 0.799 0.93118665E+03 782PHI 558 od1 asp 37 15.381 23.935 16.673 -0.801 -.81990192E+03 783PHI 559 od2 asp 37 16.227 22.198 17.679 -0.801 -.87347485E+03 784PHI 560 c asp 37 16.651 23.227 13.835 0.537 0.40302835E+03 785PHI 561 o asp 37 17.339 22.683 12.970 -0.582 -.15398622E+02 786PHI 562 n ser 38 17.075 24.320 14.469 -0.416 -.30709708E+03 787PHI 563 h ser 38 16.481 24.686 15.208 0.272 0.68151093E+00 788PHI 564 ca ser 38 18.375 24.962 14.247 -0.025 0.16399088E+02 789PHI 565 ha ser 38 19.158 24.209 14.281 0.084 0.11461390E+03 790PHI 566 cb ser 38 18.390 25.615 12.864 0.212 0.11805939E+02 791PHI 567 hb2 ser 38 18.365 24.846 12.092 0.035 0.17611179E+02 792PHI 568 hb3 ser 38 17.503 26.240 12.755 0.035 0.69193822E+00 793PHI 569 og ser 38 19.543 26.407 12.677 -0.655 -.60824787E+02 794PHI 570 hg ser 38 19.349 26.955 11.872 0.428 -.18622734E+02 795PHI 571 c ser 38 18.662 26.025 15.305 0.597 0.11685382E+02 796PHI 572 o ser 38 17.900 26.978 15.476 -0.568 -.52265644E+01 797PHI 573 n ser 39 19.784 25.894 16.017 -0.416 -.52208443E+01 798PHI 574 h ser 39 20.288 25.020 15.974 0.272 0.13865564E+02 799PHI 575 ca ser 39 20.223 26.900 16.984 -0.025 0.57316213E+01 800PHI 576 ha ser 39 19.375 27.232 17.583 0.084 0.75321336E+01 801PHI 577 cb ser 39 21.288 26.312 17.924 0.212 0.10669189E+02 802PHI 578 hb2 ser 39 21.579 27.068 18.654 0.035 0.13006035E+02 803PHI 579 hb3 ser 39 20.872 25.448 18.442 0.035 0.89553099E+01 804PHI 580 og ser 39 22.433 25.910 17.175 -0.655 0.52360978E+01 805PHI 581 hg ser 39 23.092 25.545 17.769 0.428 0.15188696E+02 806PHI 582 c ser 39 20.821 28.061 16.199 0.597 0.26485189E+02 807PHI 583 o ser 39 20.843 29.203 16.656 -0.568 -.11944371E+02 808PHI 584 n arg 40 21.279 27.765 14.993 -0.348 0.41248350E+01 809PHI 585 h arg 40 21.300 26.804 14.683 0.275 0.72852125E+01 810PHI 586 ca arg 40 21.905 28.774 14.154 -0.264 0.71273527E+01 811PHI 587 ha arg 40 22.613 29.355 14.745 0.156 0.15733283E+02 812PHI 588 cb arg 40 22.665 28.117 12.981 -0.001 0.77798567E+01 813PHI 589 hb2 arg 40 21.953 27.554 12.378 0.033 0.23545699E+01 814PHI 590 hb3 arg 40 23.113 28.904 12.373 0.033 0.70661793E+01 815PHI 591 cg arg 40 23.772 27.167 13.491 0.039 0.84209700E+01 816PHI 592 hg2 arg 40 24.111 27.590 14.437 0.029 0.83226709E+01 817PHI 593 hg3 arg 40 23.279 26.213 13.676 0.029 0.86983376E+01 818PHI 594 cd arg 40 24.976 26.949 12.570 0.049 0.76454329E+01 819PHI 595 hd2 arg 40 25.034 27.750 11.832 0.069 0.92356024E+01 820PHI 596 hd3 arg 40 25.896 26.928 13.154 0.069 0.10998116E+02 821PHI 597 ne arg 40 24.839 25.694 11.879 -0.530 0.13776587E+02 822PHI 598 he arg 40 24.404 25.838 10.979 0.346 0.14716804E+02 823PHI 599 cz arg 40 25.450 24.530 12.113 0.808 0.10452532E+02 824PHI 600 nh1 arg 40 26.453 24.338 12.972 -0.863 0.30394287E+01 825PHI 601 hh11 arg 40 26.809 25.115 13.510 0.448 0.46694236E+01 826PHI 602 hh12 arg 40 26.852 23.417 13.080 0.448 0.11160158E+02 827PHI 603 nh2 arg 40 24.775 23.464 11.721 -0.863 -.19326000E+02 828PHI 604 hh21 arg 40 23.872 23.575 11.283 0.448 -.60497026E+01 829PHI 605 hh22 arg 40 25.166 22.543 11.860 0.448 -.62391620E+01 830PHI 606 c arg 40 20.908 29.833 13.706 0.734 0.34107780E+01 831PHI 607 o arg 40 21.249 31.020 13.638 -0.589 -.28874685E+02 832PHI 608 n asp 41 19.708 29.367 13.338 -0.516 -.13326908E+02 833PHI 609 h asp 41 19.595 28.361 13.346 0.294 0.30015726E+01 834PHI 610 ca asp 41 18.542 30.166 12.926 0.038 0.13552113E+02 835PHI 611 ha asp 41 18.832 30.855 12.130 0.088 0.14920923E+02 836PHI 612 cb asp 41 17.415 29.241 12.406 -0.030 0.18006488E+01 837PHI 613 hb2 asp 41 17.222 28.473 13.155 -0.012 -.14990516E+01 838PHI 614 hb3 asp 41 16.506 29.839 12.329 -0.012 0.69193995E+00 839PHI 615 cg asp 41 17.626 28.562 11.035 0.799 -.12754089E+02 840PHI 616 od1 asp 41 16.691 28.568 10.209 -0.801 -.29816525E+02 841PHI 617 od2 asp 41 18.649 27.877 10.794 -0.801 -.48271786E+02 842PHI 618 c asp 41 18.001 31.014 14.099 0.537 0.28374058E+02 843PHI 619 o asp 41 17.251 31.963 13.895 -0.582 -.20478949E+02 844PHI 620 n arg 42 18.411 30.692 15.336 -0.348 -.97926178E+01 845PHI 621 h arg 42 19.002 29.876 15.414 0.275 0.96920413E+00 846PHI 622 ca arg 42 18.144 31.456 16.567 -0.264 -.71985922E+01 847PHI 623 ha arg 42 17.376 32.207 16.366 0.156 0.53682351E+01 848PHI 624 cb arg 42 17.631 30.499 17.661 -0.001 0.15176615E+01 849PHI 625 hb2 arg 42 18.361 29.706 17.827 0.033 0.18571727E+01 850PHI 626 hb3 arg 42 17.518 31.057 18.591 0.033 0.24048996E+01 851PHI 627 cg arg 42 16.269 29.882 17.310 0.039 0.98225451E+01 852PHI 628 hg2 arg 42 15.577 30.688 17.065 0.029 0.76348362E+01 853PHI 629 hg3 arg 42 16.361 29.229 16.441 0.029 0.37725379E+01 854PHI 630 cd arg 42 15.690 29.094 18.496 0.049 0.78383265E+01 855PHI 631 hd2 arg 42 15.759 29.707 19.397 0.069 0.85915403E+01 856PHI 632 hd3 arg 42 14.628 28.920 18.311 0.069 0.43548026E+01 857PHI 633 ne arg 42 16.374 27.803 18.725 -0.530 -.18427860E+02 858PHI 634 he arg 42 17.115 27.783 19.401 0.346 -.76185689E+01 859PHI 635 cz arg 42 16.044 26.645 18.175 0.808 -.98939180E+01 860PHI 636 nh1 arg 42 15.123 26.545 17.266 -0.863 -.48060593E+02 861PHI 637 hh11 arg 42 14.704 27.357 16.865 0.448 -.91143513E+01 862PHI 638 hh12 arg 42 14.948 25.606 16.902 0.448 -.20074755E+02 863PHI 639 nh2 arg 42 16.610 25.528 18.526 -0.863 -.29305620E+01 864PHI 640 hh21 arg 42 17.299 25.444 19.245 0.448 -.24779444E+01 865PHI 641 hh22 arg 42 16.279 24.681 18.052 0.448 -.46124377E+01 866PHI 642 c arg 42 19.369 32.243 17.059 0.734 0.29637920E+02 867PHI 643 o arg 42 19.304 32.829 18.136 -0.589 0.25153244E+01 868PHI 644 n asn 43 20.475 32.226 16.305 -0.416 0.17622753E+02 869PHI 645 h asn 43 20.401 31.779 15.400 0.272 0.59212456E+01 870PHI 646 ca asn 43 21.783 32.814 16.626 0.014 0.19467907E+02 871PHI 647 ha asn 43 22.525 32.227 16.082 0.105 0.19805565E+02 872PHI 648 cb asn 43 21.830 34.237 16.039 -0.204 0.99268847E+01 873PHI 649 hb2 asn 43 21.373 34.236 15.049 0.080 0.75797361E+00 874PHI 650 hb3 asn 43 21.268 34.923 16.673 0.080 0.41899743E+01 875PHI 651 cg asn 43 23.253 34.737 15.864 0.713 0.29819540E+02 876PHI 652 od1 asn 43 23.904 34.482 14.870 -0.593 -.88062649E+01 877PHI 653 nd2 asn 43 23.797 35.437 16.828 -0.919 -.75114245E+01 878PHI 654 hd21 asn 43 24.739 35.745 16.677 0.420 -.11172523E+02 879PHI 655 hd22 asn 43 23.324 35.485 17.716 0.420 -.66151376E+01 880PHI 656 c asn 43 22.173 32.714 18.124 0.597 0.10109286E+02 881PHI 657 o asn 43 22.602 33.691 18.743 -0.568 -.51137463E+02 882PHI 658 n lys 44 21.983 31.535 18.744 -0.348 0.24542782E+01 883PHI 659 h lys 44 21.678 30.743 18.197 0.275 0.67785654E+01 884PHI 660 ca lys 44 22.201 31.346 20.167 -0.240 0.19239502E+02 885PHI 661 ha lys 44 22.970 32.030 20.527 0.143 0.26451782E+02 886PHI 662 cb lys 44 20.900 31.632 20.921 -0.009 0.45170898E+01 887PHI 663 hb2 lys 44 20.762 32.713 20.891 0.036 0.23659794E+01 888PHI 664 hb3 lys 44 20.106 31.149 20.352 0.036 0.58758698E+01 889PHI 665 cg lys 44 20.852 31.155 22.361 0.019 0.76861110E+01 890PHI 666 hg2 lys 44 19.807 31.098 22.663 0.010 0.58473849E+01 891PHI 667 hg3 lys 44 21.297 30.161 22.402 0.010 0.48200264E+01 892PHI 668 cd lys 44 21.596 32.078 23.297 -0.048 0.90090122E+01 893PHI 669 hd2 lys 44 22.663 32.008 23.086 0.062 0.10691901E+02 894PHI 670 hd3 lys 44 21.259 33.100 23.125 0.062 0.73657098E+01 895PHI 671 ce lys 44 21.337 31.693 24.760 -0.014 0.15800413E+02 896PHI 672 he2 lys 44 20.258 31.675 24.913 0.114 0.11061113E+02 897PHI 673 he3 lys 44 21.743 30.694 24.918 0.114 0.17172825E+02 898PHI 674 nz lys 44 21.964 32.647 25.733 -0.385 0.23914639E+02 899PHI 675 hz1 lys 44 21.588 33.573 25.587 0.340 0.16673548E+02 900PHI 676 hz2 lys 44 21.763 32.347 26.676 0.340 0.24974937E+02 901PHI 677 hz3 lys 44 22.964 32.664 25.591 0.340 0.25281481E+02 902PHI 678 c lys 44 22.599 29.874 20.291 0.734 0.41591293E+02 903PHI 679 o lys 44 21.860 28.989 19.846 -0.589 -.76662433E+00 904PHI 680 n pro 45 23.853 29.595 20.718 -0.255 0.16554127E+02 905PHI 681 cd pro 45 24.939 30.551 20.909 0.019 0.85108538E+01 906PHI 682 hd2 pro 45 24.814 31.056 21.867 0.039 0.10274112E+02 907PHI 683 hd3 pro 45 24.975 31.279 20.096 0.039 0.77945027E+01 908PHI 684 cg pro 45 26.236 29.741 20.917 0.019 0.66403108E+01 909PHI 685 hg2 pro 45 26.986 30.188 21.570 0.021 0.53167524E+01 910PHI 686 hg3 pro 45 26.625 29.654 19.903 0.021 0.24398651E+01 911PHI 687 cb pro 45 25.798 28.370 21.414 -0.007 0.13029405E+02 912PHI 688 hb2 pro 45 25.826 28.363 22.505 0.025 0.95437613E+01 913PHI 689 hb3 pro 45 26.430 27.575 21.016 0.025 0.91663675E+01 914PHI 690 ca pro 45 24.354 28.234 20.919 -0.027 0.20756721E+02 915PHI 691 ha pro 45 24.350 27.711 19.962 0.064 0.15575027E+02 916PHI 692 c pro 45 23.526 27.456 21.940 0.590 0.11043462E+02 917PHI 693 o pro 45 22.976 28.043 22.878 -0.575 -.43114197E+02 918PHI 694 n phe 46 23.497 26.133 21.795 -0.416 -.51525049E+01 919PHI 695 h phe 46 23.995 25.723 21.017 0.272 0.12590972E+01 920PHI 696 ca phe 46 22.738 25.249 22.674 -0.002 0.20400454E+02 921PHI 697 ha phe 46 22.027 25.826 23.264 0.098 0.14748071E+02 922PHI 698 cb phe 46 21.959 24.222 21.830 -0.034 -.29293329E+02 923PHI 699 hb2 phe 46 21.232 24.712 21.182 0.030 0.76347570E+01 924PHI 700 hb3 phe 46 22.668 23.661 21.221 0.030 0.35947746E+02 925PHI 701 cg phe 46 21.203 23.218 22.640 0.012 0.29594967E+00 926PHI 702 cd1 phe 46 21.506 21.860 22.545 -0.126 -.13617378E+03 927PHI 703 hd1 phe 46 22.281 21.539 21.848 0.133 0.11378732E+03 928PHI 704 ce1 phe 46 20.831 20.913 23.329 -0.170 -.17913719E+03 929PHI 705 he1 phe 46 21.079 19.855 23.243 0.143 0.14376114E+03 930PHI 706 cz phe 46 19.842 21.327 24.218 -0.107 -.11593458E+03 931PHI 707 hz phe 46 19.315 20.599 24.834 0.130 0.17414520E+03 932PHI 708 ce2 phe 46 19.527 22.687 24.317 -0.170 -.15624483E+03 933PHI 709 he2 phe 46 18.752 23.017 25.008 0.143 0.13394986E+03 934PHI 710 cd2 phe 46 20.206 23.623 23.530 -0.126 -.12162624E+03 935PHI 711 hd2 phe 46 19.959 24.682 23.607 0.133 0.82423668E+01 936PHI 712 c phe 46 23.698 24.553 23.637 0.597 0.11607480E+02 937PHI 713 o phe 46 24.786 24.163 23.245 -0.568 -.13823964E+02 938PHI 714 n lys 47 23.293 24.418 24.902 -0.348 -.41974335E+03 939PHI 715 h lys 47 22.324 24.603 25.125 0.275 0.11137080E+01 940PHI 716 ca lys 47 24.110 23.847 25.977 -0.240 -.22387146E+03 941PHI 717 ha lys 47 25.062 23.521 25.576 0.143 0.14682779E+01 942PHI 718 cb lys 47 24.365 24.869 27.097 -0.009 0.23863032E+01 943PHI 719 hb2 lys 47 23.416 25.175 27.541 0.036 0.51987147E+01 944PHI 720 hb3 lys 47 24.938 24.352 27.869 0.036 0.72577038E+01 945PHI 721 cg lys 47 25.138 26.119 26.651 0.019 0.67044201E+01 946PHI 722 hg2 lys 47 25.858 25.836 25.887 0.010 0.68456721E+01 947PHI 723 hg3 lys 47 24.448 26.844 26.218 0.010 0.54789834E+01 948PHI 724 cd lys 47 25.865 26.739 27.858 -0.048 0.60197916E+01 949PHI 725 hd2 lys 47 25.128 27.105 28.575 0.062 0.49364100E+01 950PHI 726 hd3 lys 47 26.459 25.960 28.343 0.062 0.40907922E+01 951PHI 727 ce lys 47 26.816 27.874 27.461 -0.014 0.61073995E+01 952PHI 728 he2 lys 47 27.480 27.500 26.678 0.114 0.12720984E+02 953PHI 729 he3 lys 47 26.247 28.714 27.058 0.114 0.61174092E+01 954PHI 730 nz lys 47 27.636 28.294 28.623 -0.385 0.15087740E+02 955PHI 731 hz1 lys 47 27.967 27.464 29.128 0.340 0.68138747E+01 956PHI 732 hz2 lys 47 28.534 28.697 28.370 0.340 0.48980093E+01 957PHI 733 hz3 lys 47 27.149 28.855 29.301 0.340 0.24481899E+02 958PHI 734 c lys 47 23.407 22.636 26.569 0.734 0.70051593E+03 959PHI 735 o lys 47 22.208 22.737 26.812 -0.589 -.46448569E+03 960PHI 736 n phe 48 24.145 21.559 26.833 -0.416 -.41028381E+03 961PHI 737 h phe 48 25.112 21.529 26.542 0.272 0.11159196E+01 962PHI 738 ca phe 48 23.595 20.401 27.520 -0.002 0.19377369E+02 963PHI 739 ha phe 48 22.866 20.736 28.257 0.098 0.92761564E+01 964PHI 740 cb phe 48 22.904 19.440 26.549 -0.034 -.27714676E+02 965PHI 741 hb2 phe 48 22.326 18.672 27.062 0.030 0.17817741E+02 966PHI 742 hb3 phe 48 22.241 20.033 25.919 0.030 0.22234381E+02 967PHI 743 cg phe 48 23.844 18.725 25.628 0.012 -.48854065E+01 968PHI 744 cd1 phe 48 24.284 17.439 25.930 -0.126 -.14662558E+03 969PHI 745 hd1 phe 48 23.983 16.987 26.874 0.133 0.19024542E+03 970PHI 746 ce1 phe 48 25.092 16.736 25.052 -0.170 -.19540138E+02 971PHI 747 he1 phe 48 25.427 15.729 25.301 0.143 -.25804520E+01 972PHI 748 cz phe 48 25.476 17.317 23.852 -0.107 -.15571085E+02 973PHI 749 hz phe 48 26.108 16.766 23.155 0.130 -.35991311E+00 974PHI 750 ce2 phe 48 25.053 18.608 23.537 -0.170 -.16818399E+02 975PHI 751 he2 phe 48 25.357 19.072 22.598 0.143 -.28213449E+01 976PHI 752 cd2 phe 48 24.239 19.306 24.428 -0.126 -.13354178E+03 977PHI 753 hd2 phe 48 23.907 20.316 24.186 0.133 0.14046240E+03 978PHI 754 c phe 48 24.735 19.678 28.217 0.597 0.50935650E+01 979PHI 755 o phe 48 25.872 19.716 27.733 -0.568 -.43798229E+02 980PHI 756 n met 49 24.427 19.050 29.355 -0.416 -.47326126E+02 981PHI 757 h met 49 23.456 19.103 29.675 0.272 -.13001423E+02 982PHI 758 ca met 49 25.373 18.259 30.145 -0.024 0.21446846E+01 983PHI 759 ha met 49 26.369 18.670 30.005 0.088 0.59827023E+01 984PHI 760 cb met 49 25.037 18.360 31.641 0.034 0.34025524E+01 985PHI 761 hb2 met 49 25.060 19.409 31.937 0.024 0.20188773E+01 986PHI 762 hb3 met 49 24.037 17.967 31.822 0.024 -.11604539E+01 987PHI 763 cg met 49 26.071 17.575 32.468 0.002 0.10675900E+00 988PHI 764 hg2 met 49 26.041 16.531 32.160 0.044 0.56060486E+01 989PHI 765 hg3 met 49 27.059 17.964 32.223 0.044 0.38359580E+01 990PHI 766 sd met 49 25.881 17.598 34.275 -0.274 -.34299889E+02 991PHI 767 ce met 49 26.348 19.324 34.591 -0.054 -.38909481E+01 992PHI 768 he1 met 49 25.631 19.996 34.120 0.068 -.23519965E+00 993PHI 769 he2 met 49 26.362 19.511 35.664 0.068 -.62145406E+00 994PHI 770 he3 met 49 27.341 19.519 34.181 0.068 -.57778740E+00 995PHI 771 c met 49 25.380 16.797 29.686 0.597 -.32384470E+01 996PHI 772 o met 49 24.375 16.089 29.773 -0.568 -.53263687E+02 997PHI 773 n leu 50 26.541 16.299 29.258 -0.416 -.16417878E+01 998PHI 774 h leu 50 27.366 16.883 29.276 0.272 0.10169573E+02 999PHI 775 ca leu 50 26.677 14.924 28.788 -0.052 0.13436151E+02 1000PHI 776 ha leu 50 25.993 14.748 27.957 0.092 0.16704479E+02 1001PHI 777 cb leu 50 28.104 14.663 28.309 -0.110 0.96352520E+01 1002PHI 778 hb2 leu 50 28.626 15.589 28.552 0.046 0.14199445E+01 1003PHI 779 hb3 leu 50 28.451 13.868 28.968 0.046 0.11843866E+02 1004PHI 780 cg leu 50 28.392 14.283 26.859 0.353 0.74573565E+01 1005PHI 781 hg leu 50 28.477 15.169 26.230 -0.036 0.35216315E+01 1006PHI 782 cd1 leu 50 29.724 13.540 26.871 -0.412 0.12695750E+01 1007PHI 783 hd11 leu 50 29.641 12.654 27.499 0.100 0.18459382E+01 1008PHI 784 hd12 leu 50 29.984 13.242 25.855 0.100 -.17342478E+01 1009PHI 785 hd13 leu 50 30.502 14.194 27.267 0.100 0.22553604E+01 1010PHI 786 cd2 leu 50 27.325 13.391 26.247 -0.412 -.28728210E+02 1011PHI 787 hd21 leu 50 26.365 13.907 26.266 0.100 -.61493583E+01 1012PHI 788 hd22 leu 50 27.592 13.159 25.216 0.100 -.94262924E+01 1013PHI 789 hd23 leu 50 27.252 12.467 26.819 0.100 -.16684443E+02 1014PHI 790 c leu 50 26.363 13.944 29.908 0.597 0.89870186E+01 1015PHI 791 o leu 50 26.811 14.138 31.035 -0.568 -.15894006E+02 1016PHI 792 n gly 51 25.615 12.887 29.588 -0.416 -.89118204E+01 1017PHI 793 h gly 51 25.278 12.764 28.644 0.272 -.11225223E+02 1018PHI 794 ca gly 51 25.262 11.882 30.585 -0.025 0.18149370E+02 1019PHI 795 ha2 gly 51 25.212 10.929 30.059 0.070 0.16626163E+02 1020PHI 796 ha3 gly 51 26.082 11.857 31.303 0.070 0.94290705E+01 1021PHI 797 c gly 51 23.951 12.106 31.335 0.597 0.91348782E+01 1022PHI 798 o gly 51 23.413 11.184 31.952 -0.568 -.23406618E+02 1023PHI 799 n lys 52 23.439 13.329 31.292 -0.348 0.54383416E+01 1024PHI 800 h lys 52 23.952 14.067 30.830 0.275 0.16278046E+02 1025PHI 801 ca lys 52 22.197 13.670 31.966 -0.240 0.27588413E+01 1026PHI 802 ha lys 52 22.093 13.086 32.880 0.143 0.44797912E+01 1027PHI 803 cb lys 52 22.198 15.154 32.332 -0.009 -.47322030E+01 1028PHI 804 hb2 lys 52 22.423 15.719 31.427 0.036 -.38065557E+01 1029PHI 805 hb3 lys 52 21.198 15.411 32.681 0.036 -.15708625E+01 1030PHI 806 cg lys 52 23.206 15.495 33.401 0.019 0.25273178E+01 1031PHI 807 hg2 lys 52 24.185 15.125 33.097 0.010 0.39505663E+01 1032PHI 808 hg3 lys 52 23.248 16.578 33.516 0.010 0.29426101E+00 1033PHI 809 cd lys 52 22.810 14.855 34.734 -0.048 0.64096446E+01 1034PHI 810 hd2 lys 52 21.937 15.387 35.111 0.062 0.56670294E+01 1035PHI 811 hd3 lys 52 22.546 13.816 34.538 0.062 0.55563908E+01 1036PHI 812 ce lys 52 23.931 14.908 35.779 -0.014 0.91543427E+01 1037PHI 813 he2 lys 52 24.277 15.940 35.845 0.114 0.14094413E+02 1038PHI 814 he3 lys 52 23.509 14.605 36.737 0.114 0.10751256E+02 1039PHI 815 nz lys 52 25.087 14.015 35.438 -0.385 0.17918316E+02 1040PHI 816 hz1 lys 52 25.479 14.296 34.550 0.340 0.14955956E+02 1041PHI 817 hz2 lys 52 25.793 14.089 36.156 0.340 0.16944317E+02 1042PHI 818 hz3 lys 52 24.768 13.059 35.377 0.340 0.29622692E+02 1043PHI 819 c lys 52 20.949 13.316 31.142 0.734 0.18615971E+02 1044PHI 820 o lys 52 19.817 13.552 31.576 -0.589 -.17387680E+02 1045PHI 821 n gln 53 21.131 12.753 29.938 -0.416 0.85600452E+01 1046PHI 822 h gln 53 22.072 12.575 29.611 0.272 -.32860384E+01 1047PHI 823 ca gln 53 20.061 12.339 29.021 -0.003 0.65506592E+01 1048PHI 824 ha gln 53 20.527 12.099 28.065 0.085 -.97678199E-01 1049PHI 825 cb gln 53 19.406 11.041 29.537 -0.004 0.66017075E+01 1050PHI 826 hb2 gln 53 18.979 11.219 30.525 0.017 0.31155255E+01 1051PHI 827 hb3 gln 53 18.597 10.766 28.859 0.017 0.63541546E+01 1052PHI 828 cg gln 53 20.390 9.858 29.607 -0.065 0.10899775E+02 1053PHI 829 hg2 gln 53 20.703 9.601 28.595 0.035 0.55532923E+01 1054PHI 830 hg3 gln 53 21.273 10.144 30.179 0.035 0.26242695E+01 1055PHI 831 cd gln 53 19.797 8.614 30.266 0.695 0.13765088E+02 1056PHI 832 oe1 gln 53 20.478 7.845 30.923 -0.609 -.84206934E+01 1057PHI 833 ne2 gln 53 18.516 8.346 30.126 -0.941 -.48787643E+02 1058PHI 834 he21 gln 53 18.179 7.532 30.605 0.425 -.16455290E+02 1059PHI 835 he22 gln 53 17.919 8.984 29.631 0.425 -.17101110E+02 1060PHI 836 c gln 53 19.054 13.458 28.696 0.597 -.17065867E+01 1061PHI 837 o gln 53 17.868 13.188 28.517 -0.568 -.10678546E+02 1062PHI 838 n glu 54 19.514 14.717 28.605 -0.516 -.35774407E+00 1063PHI 839 h glu 54 20.500 14.900 28.728 0.294 -.20854342E+01 1064PHI 840 ca glu 54 18.638 15.836 28.318 0.040 0.32446091E+02 1065PHI 841 ha glu 54 17.625 15.592 28.638 0.111 0.13223467E+02 1066PHI 842 cb glu 54 19.090 17.103 29.047 0.056 0.80154753E+01 1067PHI 843 hb2 glu 54 18.528 17.923 28.600 -0.017 0.27983849E+01 1068PHI 844 hb3 glu 54 18.784 16.977 30.085 -0.017 -.80299872E+00 1069PHI 845 cg glu 54 20.572 17.418 28.992 0.014 0.68343434E+01 1070PHI 846 hg2 glu 54 21.113 16.473 29.039 -0.043 0.18886763E+01 1071PHI 847 hg3 glu 54 20.801 17.920 28.052 -0.043 -.36631064E+01 1072PHI 848 cd glu 54 20.997 18.305 30.158 0.805 -.25726372E+02 1073PHI 849 oe1 glu 54 20.714 17.934 31.324 -0.819 -.25611275E+02 1074PHI 850 oe2 glu 54 21.592 19.378 29.916 -0.819 -.35378197E+02 1075PHI 851 c glu 54 18.524 16.047 26.821 0.537 0.53140558E+03 1076PHI 852 o glu 54 17.837 16.961 26.358 -0.582 -.59020801E+03 1077PHI 853 n val 55 19.190 15.166 26.074 -0.416 -.38304819E+03 1078PHI 854 h val 55 19.746 14.469 26.549 0.272 0.20288570E+03 1079PHI 855 ca val 55 19.187 15.170 24.612 -0.088 -.10926437E+03 1080PHI 856 ha val 55 18.345 15.747 24.229 0.097 0.99602783E+02 1081PHI 857 cb val 55 20.509 15.768 24.027 0.299 0.21732632E+03 1082PHI 858 hb val 55 20.488 15.688 22.940 -0.030 -.90553160E+01 1083PHI 859 cg1 val 55 20.646 17.241 24.427 -0.319 -.38571902E+03 1084PHI 860 hg11 val 55 20.669 17.323 25.513 0.079 0.60576561E+02 1085PHI 861 hg12 val 55 21.570 17.646 24.014 0.079 0.57558956E+02 1086PHI 862 hg13 val 55 19.798 17.804 24.038 0.079 0.41659554E+02 1087PHI 863 cg2 val 55 21.708 14.973 24.518 -0.319 -.43916080E+03 1088PHI 864 hg21 val 55 21.614 13.936 24.196 0.079 0.52819477E+02 1089PHI 865 hg22 val 55 22.622 15.400 24.103 0.079 0.83695908E+02 1090PHI 866 hg23 val 55 21.750 15.013 25.606 0.079 0.59355209E+02 1091PHI 867 c val 55 19.003 13.723 24.141 0.597 0.69899481E+03 1092PHI 868 o val 55 19.136 12.788 24.924 -0.568 -.44301123E+03 1093PHI 869 n ile 56 18.709 13.518 22.868 -0.416 -.31536642E+03 1094PHI 870 h ile 56 18.538 14.283 22.231 0.272 0.30157684E+03 1095PHI 871 ca ile 56 18.507 12.164 22.387 -0.060 -.50160217E+02 1096PHI 872 ha ile 56 17.802 11.642 23.033 0.087 0.10208820E+03 1097PHI 873 cb ile 56 17.972 12.168 20.937 0.130 0.98614365E+02 1098PHI 874 hb ile 56 17.918 11.145 20.564 0.019 0.12369079E+02 1099PHI 875 cg2 ile 56 16.555 12.801 20.917 -0.320 -.29306839E+03 1100PHI 876 hg21 ile 56 16.608 13.824 21.289 0.088 0.77994850E+02 1101PHI 877 hg22 ile 56 16.173 12.806 19.896 0.088 0.76308052E+02 1102PHI 878 hg23 ile 56 15.887 12.218 21.551 0.088 0.71844185E+02 1103PHI 879 cg1 ile 56 18.914 12.950 20.020 -0.043 -.34189911E+02 1104PHI 880 hg12 ile 56 18.894 13.988 20.353 0.024 0.25112297E+02 1105PHI 881 hg13 ile 56 19.914 12.541 20.167 0.024 0.39829376E+02 1106PHI 882 cd1 ile 56 18.561 12.887 18.580 -0.066 -.79493446E+02 1107PHI 883 hd11 ile 56 17.562 13.297 18.432 0.019 0.13327619E+02 1108PHI 884 hd12 ile 56 19.281 13.468 18.003 0.019 0.18444498E+02 1109PHI 885 hd13 ile 56 18.581 11.850 18.245 0.019 0.25783875E+02 1110PHI 886 c ile 56 19.767 11.294 22.510 0.597 0.39633820E+03 1111PHI 887 o ile 56 20.894 11.804 22.502 -0.568 -.50955048E+03 1112PHI 888 n arg 57 19.603 9.964 22.534 -0.348 -.34515963E+01 1113PHI 889 h arg 57 18.657 9.611 22.524 0.275 0.82521667E+01 1114PHI 890 ca arg 57 20.716 9.004 22.665 -0.264 0.13159515E+02 1115PHI 891 ha arg 57 21.217 9.205 23.615 0.156 0.70257578E+01 1116PHI 892 cb arg 57 20.146 7.576 22.703 -0.001 0.10102276E+02 1117PHI 893 hb2 arg 57 19.391 7.512 23.488 0.033 0.49067802E+01 1118PHI 894 hb3 arg 57 19.680 7.345 21.746 0.033 0.10804543E+02 1119PHI 895 cg arg 57 21.251 6.554 22.991 0.039 0.13155165E+02 1120PHI 896 hg2 arg 57 21.999 6.590 22.200 0.029 0.10340505E+02 1121PHI 897 hg3 arg 57 21.735 6.812 23.935 0.029 0.89163074E+01 1122PHI 898 cd arg 57 20.733 5.119 23.078 0.049 0.61532931E+01 1123PHI 899 hd2 arg 57 20.020 5.039 23.900 0.069 0.12434381E+02 1124PHI 900 hd3 arg 57 20.244 4.851 22.139 0.069 0.91560707E+01 1125PHI 901 ne arg 57 21.884 4.243 23.311 -0.530 -.75246887E+01 1126PHI 902 he arg 57 22.809 4.678 23.264 0.346 0.12959215E+02 1127PHI 903 cz arg 57 21.946 2.967 23.599 0.808 -.20664562E+02 1128PHI 904 nh1 arg 57 20.884 2.218 23.709 -0.863 -.56424981E+00 1129PHI 905 hh11 arg 57 19.990 2.646 23.550 0.448 0.19859556E+02 1130PHI 906 hh12 arg 57 20.970 1.262 23.986 0.448 0.42829852E+01 1131PHI 907 nh2 arg 57 23.122 2.453 23.783 -0.863 -.44359722E+02 1132PHI 908 hh21 arg 57 23.909 3.107 23.650 0.448 -.22358715E+02 1133PHI 909 hh22 arg 57 23.280 1.486 23.959 0.448 -.11161955E+02 1134PHI 910 c arg 57 21.794 9.154 21.582 0.734 0.21914015E+02 1135PHI 911 o arg 57 22.981 9.022 21.867 -0.589 -.41499302E+02 1136PHI 912 n gly 58 21.405 9.453 20.342 -0.416 -.12910178E+02 1137PHI 913 h gly 58 20.409 9.502 20.153 0.272 0.96435328E+01 1138PHI 914 ca gly 58 22.346 9.670 19.240 -0.025 0.20665054E+02 1139PHI 915 ha2 gly 58 22.985 8.793 19.132 0.070 0.21756330E+02 1140PHI 916 ha3 gly 58 21.785 9.801 18.320 0.070 0.19302675E+02 1141PHI 917 c gly 58 23.248 10.894 19.426 0.597 0.11254241E+02 1142PHI 918 o gly 58 24.371 10.891 18.930 -0.568 -.46213219E+02 1143PHI 919 n trp 59 22.794 11.908 20.170 -0.416 -.38280249E+03 1144PHI 920 h trp 59 21.893 11.818 20.622 0.272 0.32013254E+03 1145PHI 921 ca trp 59 23.633 13.034 20.586 -0.028 -.21767136E+02 1146PHI 922 ha trp 59 24.263 13.357 19.756 0.112 0.91337364E+02 1147PHI 923 cb trp 59 22.751 14.209 21.012 -0.005 -.63157029E+01 1148PHI 924 hb2 trp 59 21.890 13.856 21.573 0.034 0.35661072E+02 1149PHI 925 hb3 trp 59 23.334 14.822 21.700 0.034 0.40283741E+02 1150PHI 926 cg trp 59 22.267 15.124 19.934 -0.142 -.13244690E+03 1151PHI 927 cd1 trp 59 21.734 14.794 18.735 -0.164 -.21814069E+03 1152PHI 928 hd1 trp 59 21.596 13.781 18.386 0.206 0.15665443E+03 1153PHI 929 ne1 trp 59 21.372 15.944 18.053 -0.342 -.29063016E+03 1154PHI 930 he1 trp 59 20.926 15.939 17.142 0.341 0.27243130E+03 1155PHI 931 ce2 trp 59 21.662 17.075 18.790 0.138 0.12869609E+03 1156PHI 932 cz2 trp 59 21.474 18.448 18.578 -0.260 -.29994138E+03 1157PHI 933 hz2 trp 59 21.007 18.805 17.675 0.157 0.22778239E+03 1158PHI 934 ch2 trp 59 21.891 19.351 19.573 -0.113 -.10618741E+03 1159PHI 935 hh2 trp 59 21.734 20.408 19.445 0.142 0.21711510E+03 1160PHI 936 cz3 trp 59 22.502 18.878 20.747 -0.197 -.17790424E+03 1161PHI 937 hz3 trp 59 22.839 19.557 21.510 0.145 0.16118259E+03 1162PHI 938 ce3 trp 59 22.668 17.504 20.957 -0.239 -.23043724E+03 1163PHI 939 he3 trp 59 23.108 17.149 21.878 0.170 0.15270070E+03 1164PHI 940 cd2 trp 59 22.249 16.573 19.988 0.124 0.98676483E+02 1165PHI 941 c trp 59 24.565 12.659 21.742 0.597 0.44412418E+03 1166PHI 942 o trp 59 25.749 12.985 21.676 -0.568 -.54360275E+02 1167PHI 943 n glu 60 24.069 11.941 22.760 -0.516 -.36717715E+03 1168PHI 944 h glu 60 23.094 11.679 22.735 0.294 0.23535986E+03 1169PHI 945 ca glu 60 24.872 11.500 23.887 0.040 0.54809370E+01 1170PHI 946 ha glu 60 25.239 12.361 24.446 0.111 0.15625335E+01 1171PHI 947 cb glu 60 24.028 10.641 24.816 0.056 0.85378618E+01 1172PHI 948 hb2 glu 60 23.610 9.840 24.206 -0.017 0.39532497E+01 1173PHI 949 hb3 glu 60 24.710 10.217 25.553 -0.017 0.11265463E+02 1174PHI 950 cg glu 60 22.923 11.363 25.516 0.014 0.29732567E+02 1175PHI 951 hg2 glu 60 22.515 12.110 24.835 -0.043 -.45054298E+02 1176PHI 952 hg3 glu 60 22.152 10.632 25.757 -0.043 0.42516880E+01 1177PHI 953 cd glu 60 23.384 12.033 26.772 0.805 0.65221899E+03 1178PHI 954 oe1 glu 60 24.182 12.981 26.689 -0.819 -.11424513E+04 1179PHI 955 oe2 glu 60 22.937 11.613 27.845 -0.819 -.13329434E+03 1180PHI 956 c glu 60 26.055 10.659 23.390 0.537 0.24041168E+02 1181PHI 957 o glu 60 27.193 10.821 23.848 -0.582 -.14885702E+02 1182PHI 958 n glu 61 25.820 9.735 22.452 -0.516 -.10522138E+02 1183PHI 959 h glu 61 24.859 9.594 22.149 0.294 0.29613109E+01 1184PHI 960 ca glu 61 26.859 8.834 21.938 0.040 0.12529339E+02 1185PHI 961 ha glu 61 27.591 8.655 22.725 0.111 0.13840199E+02 1186PHI 962 cb glu 61 26.252 7.472 21.577 0.056 0.46095819E+01 1187PHI 963 hb2 glu 61 25.398 7.607 20.910 -0.017 0.28147907E+01 1188PHI 964 hb3 glu 61 27.012 6.885 21.060 -0.017 0.30074790E+01 1189PHI 965 cg glu 61 25.819 6.718 22.848 0.014 -.62691188E+00 1190PHI 966 hg2 glu 61 26.666 6.670 23.536 -0.043 0.92341143E+00 1191PHI 967 hg3 glu 61 25.020 7.279 23.340 -0.043 -.70605350E+01 1192PHI 968 cd glu 61 25.330 5.290 22.576 0.805 -.12229620E+02 1193PHI 969 oe1 glu 61 25.696 4.701 21.541 -0.819 -.27745981E+02 1194PHI 970 oe2 glu 61 24.558 4.763 23.412 -0.819 -.51349648E+02 1195PHI 971 c glu 61 27.664 9.412 20.765 0.537 0.99740791E+01 1196PHI 972 o glu 61 28.841 9.072 20.646 -0.582 -.31670731E+02 1197PHI 973 n gly 62 27.095 10.305 19.943 -0.416 0.77734103E+01 1198PHI 974 h gly 62 26.114 10.519 20.053 0.272 0.10665993E+02 1199PHI 975 ca gly 62 27.812 10.910 18.829 -0.025 0.88244314E+01 1200PHI 976 ha2 gly 62 28.417 10.127 18.371 0.070 0.69593090E+00 1201PHI 977 ha3 gly 62 27.065 11.256 18.114 0.070 0.72987485E+01 1202PHI 978 c gly 62 28.717 12.079 19.207 0.597 0.11155704E+02 1203PHI 979 o gly 62 29.845 12.184 18.722 -0.568 -.17256586E+02 1204PHI 980 n val 63 28.210 12.995 20.039 -0.416 0.57912284E+00 1205PHI 981 h val 63 27.279 12.867 20.424 0.272 0.11565656E+02 1206PHI 982 ca val 63 28.986 14.170 20.460 -0.088 -.14408388E+01 1207PHI 983 ha val 63 29.416 14.633 19.570 0.097 -.14367017E+01 1208PHI 984 cb val 63 28.105 15.234 21.152 0.299 -.32520196E+01 1209PHI 985 hb val 63 27.648 14.803 22.043 -0.030 0.51724114E+01 1210PHI 986 cg1 val 63 28.900 16.479 21.575 -0.319 -.14151431E+02 1211PHI 987 hg11 val 63 29.443 16.883 20.719 0.079 -.33205812E+01 1212PHI 988 hg12 val 63 28.228 17.243 21.965 0.079 -.28647540E+01 1213PHI 989 hg13 val 63 29.612 16.222 22.358 0.079 -.49252329E+01 1214PHI 990 cg2 val 63 26.999 15.721 20.201 -0.319 -.16496408E+02 1215PHI 991 hg21 val 63 26.353 14.894 19.911 0.079 -.33345704E+01 1216PHI 992 hg22 val 63 26.383 16.472 20.695 0.079 -.57714348E+01 1217PHI 993 hg23 val 63 27.444 16.155 19.304 0.079 -.54754095E+01 1218PHI 994 c val 63 30.164 13.727 21.326 0.597 0.11411998E+00 1219PHI 995 o val 63 31.203 14.376 21.306 -0.568 -.20676521E+02 1220PHI 996 n ala 64 30.081 12.571 22.007 -0.416 0.14897928E+01 1221PHI 997 h ala 64 29.231 12.026 21.982 0.272 0.92779169E+01 1222PHI 998 ca ala 64 31.188 12.090 22.827 0.034 0.10148948E+02 1223PHI 999 ha ala 64 31.537 12.909 23.456 0.082 0.14334562E+02 1224PHI 1000 cb ala 64 30.735 10.937 23.729 -0.183 -.14002303E+01 1225PHI 1001 hb1 ala 64 30.391 10.107 23.112 0.060 0.16979336E+01 1226PHI 1002 hb2 ala 64 31.571 10.609 24.347 0.060 0.33482730E+01 1227PHI 1003 hb3 ala 64 29.921 11.275 24.370 0.060 -.98023260E+00 1228PHI 1004 c ala 64 32.368 11.633 21.956 0.597 0.20503590E+02 1229PHI 1005 o ala 64 33.451 11.404 22.476 -0.568 -.48683456E+02 1230PHI 1006 n gln 65 32.144 11.455 20.654 -0.416 -.62750592E+01 1231PHI 1007 h gln 65 31.219 11.616 20.283 0.272 -.52858883E+00 1232PHI 1008 ca gln 65 33.201 11.022 19.726 -0.003 0.73611612E+01 1233PHI 1009 ha gln 65 34.012 10.566 20.294 0.085 0.18369908E+01 1234PHI 1010 cb gln 65 32.683 10.008 18.718 -0.004 0.59927149E+01 1235PHI 1011 hb2 gln 65 31.936 10.520 18.112 0.017 -.27555873E+01 1236PHI 1012 hb3 gln 65 33.529 9.728 18.090 0.017 0.45029173E+01 1237PHI 1013 cg gln 65 32.081 8.782 19.318 -0.065 0.16707010E+02 1238PHI 1014 hg2 gln 65 32.875 8.198 19.784 0.035 0.82551317E+01 1239PHI 1015 hg3 gln 65 31.347 9.064 20.073 0.035 0.37853122E+01 1240PHI 1016 cd gln 65 31.397 7.924 18.275 0.695 -.10233656E+02 1241PHI 1017 oe1 gln 65 31.881 7.789 17.154 -0.609 -.39552666E+02 1242PHI 1018 ne2 gln 65 30.261 7.351 18.631 -0.941 -.40957256E+02 1243PHI 1019 he21 gln 65 29.765 6.769 17.972 0.425 -.14483086E+02 1244PHI 1020 he22 gln 65 29.895 7.498 19.560 0.425 -.18111696E+02 1245PHI 1021 c gln 65 33.770 12.206 18.942 0.597 0.14116703E+02 1246PHI 1022 o gln 65 34.589 12.028 18.052 -0.568 -.11279614E+02 1247PHI 1023 n met 66 33.231 13.412 19.155 -0.416 0.22150247E+00 1248PHI 1024 h met 66 32.559 13.510 19.904 0.272 -.34508669E+01 1249PHI 1025 ca met 66 33.704 14.646 18.532 -0.024 -.12853863E+01 1250PHI 1026 ha met 66 34.167 14.419 17.574 0.088 0.64598417E+01 1251PHI 1027 cb met 66 32.536 15.623 18.312 0.034 0.34660027E+01 1252PHI 1028 hb2 met 66 32.028 15.801 19.259 0.024 0.12729137E+01 1253PHI 1029 hb3 met 66 32.942 16.573 17.965 0.024 0.31391535E+01 1254PHI 1030 cg met 66 31.518 15.123 17.279 0.002 -.42552729E+01 1255PHI 1031 hg2 met 66 32.013 15.035 16.311 0.044 0.29707220E+01 1256PHI 1032 hg3 met 66 31.182 14.129 17.574 0.044 -.23329408E+01 1257PHI 1033 sd met 66 30.042 16.171 17.091 -0.274 -.29699530E+02 1258PHI 1034 ce met 66 30.778 17.703 16.456 -0.054 -.51937313E+01 1259PHI 1035 he1 met 66 31.319 17.502 15.532 0.068 0.45781562E+00 1260PHI 1036 he2 met 66 29.990 18.428 16.259 0.068 -.35819528E+01 1261PHI 1037 he3 met 66 31.464 18.124 17.191 0.068 -.45400855E+00 1262PHI 1038 c met 66 34.740 15.297 19.446 0.597 -.35887301E+01 1263PHI 1039 o met 66 34.699 15.095 20.662 -0.568 -.23294781E+02 1264PHI 1040 n ser 67 35.622 16.130 18.894 -0.416 -.97403069E+01 1265PHI 1041 h ser 67 35.672 16.222 17.889 0.272 -.21323941E+01 1266PHI 1042 ca ser 67 36.573 16.884 19.706 -0.025 0.45078764E+01 1267PHI 1043 ha ser 67 36.454 16.595 20.750 0.084 0.79103398E+01 1268PHI 1044 cb ser 67 38.036 16.623 19.286 0.212 -.75595617E+01 1269PHI 1045 hb2 ser 67 38.680 17.191 19.957 0.035 -.63936238E+01 1270PHI 1046 hb3 ser 67 38.232 15.558 19.410 0.035 0.10282975E+01 1271PHI 1047 og ser 67 38.303 16.999 17.944 -0.655 -.18613602E+02 1272PHI 1048 hg ser 67 39.223 16.816 17.737 0.428 0.91640310E+01 1273PHI 1049 c ser 67 36.248 18.352 19.594 0.597 -.87679625E+01 1274PHI 1050 o ser 67 35.637 18.783 18.618 -0.568 -.35731644E+02 1275PHI 1051 n val 68 36.682 19.123 20.580 -0.416 -.80423985E+01 1276PHI 1052 h val 68 37.140 18.715 21.382 0.272 0.91367149E+00 1277PHI 1053 ca val 68 36.436 20.557 20.582 -0.088 0.86569536E+00 1278PHI 1054 ha val 68 35.363 20.734 20.650 0.097 0.74217401E+01 1279PHI 1055 cb val 68 37.133 21.277 21.763 0.299 0.67414112E+01 1280PHI 1056 hb val 68 38.206 21.092 21.708 -0.030 0.56751380E+01 1281PHI 1057 cg1 val 68 36.872 22.779 21.700 -0.319 -.19006271E+01 1282PHI 1058 hg11 val 68 35.800 22.965 21.755 0.079 -.11015512E+01 1283PHI 1059 hg12 val 68 37.369 23.270 22.537 0.079 -.11888397E+01 1284PHI 1060 hg13 val 68 37.262 23.177 20.763 0.079 0.17896266E+01 1285PHI 1061 cg2 val 68 36.617 20.748 23.080 -0.319 -.17345978E+02 1286PHI 1062 hg21 val 68 36.820 19.679 23.147 0.079 -.80683489E+01 1287PHI 1063 hg22 val 68 37.117 21.264 23.900 0.079 -.53305793E+01 1288PHI 1064 hg23 val 68 35.543 20.919 23.144 0.079 -.43637486E+01 1289PHI 1065 c val 68 36.842 21.226 19.278 0.597 -.81767654E+01 1290PHI 1066 o val 68 37.978 21.057 18.787 -0.568 -.54177071E+02 1291PHI 1067 n gly 69 35.946 22.000 18.666 -0.416 -.23899891E+01 1292PHI 1068 h gly 69 35.031 22.115 19.086 0.272 0.69444690E+01 1293PHI 1069 ca gly 69 36.137 22.665 17.371 -0.025 0.13061750E+02 1294PHI 1070 ha2 gly 69 35.578 23.601 17.371 0.070 0.80967121E+01 1295PHI 1071 ha3 gly 69 37.193 22.896 17.225 0.070 0.70146232E+01 1296PHI 1072 c gly 69 35.661 21.837 16.172 0.597 0.20125587E+02 1297PHI 1073 o gly 69 35.554 22.360 15.065 -0.568 -.36977509E+00 1298PHI 1074 n gln 70 35.376 20.544 16.359 -0.416 -.13463469E+02 1299PHI 1075 h gln 70 35.480 20.141 17.284 0.272 0.20573678E+01 1300PHI 1076 ca gln 70 34.923 19.675 15.280 -0.003 -.11296287E+02 1301PHI 1077 ha gln 70 35.584 19.828 14.428 0.085 0.14113567E+01 1302PHI 1078 cb gln 70 35.006 18.200 15.707 -0.004 -.28543420E+01 1303PHI 1079 hb2 gln 70 35.985 18.029 16.152 0.017 -.50059962E+01 1304PHI 1080 hb3 gln 70 34.247 17.999 16.465 0.017 -.10828409E+01 1305PHI 1081 cg gln 70 34.834 17.202 14.547 -0.065 0.69548125E+01 1306PHI 1082 hg2 gln 70 33.822 17.272 14.150 0.035 0.77419605E+01 1307PHI 1083 hg3 gln 70 35.539 17.442 13.755 0.035 0.35968337E+01 1308PHI 1084 cd gln 70 35.097 15.762 14.978 0.695 0.14592201E+02 1309PHI 1085 oe1 gln 70 35.631 15.492 16.038 -0.609 -.68208585E+01 1310PHI 1086 ne2 gln 70 34.751 14.771 14.187 -0.941 -.29175299E+02 1311PHI 1087 he21 gln 70 34.931 13.845 14.540 0.425 -.31418343E+02 1312PHI 1088 he22 gln 70 34.375 14.919 13.267 0.425 -.31943829E+01 1313PHI 1089 c gln 70 33.505 20.037 14.856 0.597 0.13245161E+02 1314PHI 1090 o gln 70 32.595 20.165 15.684 -0.568 -.30891954E+02 1315PHI 1091 n arg 71 33.306 20.074 13.540 -0.348 0.83969126E+01 1316PHI 1092 h arg 71 34.114 19.947 12.935 0.275 -.45093460E+01 1317PHI 1093 ca arg 71 31.985 20.052 12.924 -0.264 -.64152341E+01 1318PHI 1094 ha arg 71 31.235 20.147 13.703 0.156 -.19698108E+01 1319PHI 1095 cb arg 71 31.845 21.235 11.965 -0.001 -.17553353E+01 1320PHI 1096 hb2 arg 71 32.241 22.130 12.445 0.033 -.25484048E-01 1321PHI 1097 hb3 arg 71 32.418 21.046 11.057 0.033 -.35193461E+00 1322PHI 1098 cg arg 71 30.382 21.471 11.589 0.039 0.14334785E+02 1323PHI 1099 hg2 arg 71 30.069 20.713 10.869 0.029 0.79648399E+01 1324PHI 1100 hg3 arg 71 29.746 21.406 12.470 0.029 0.41059942E+01 1325PHI 1101 cd arg 71 30.226 22.863 10.983 0.049 0.12573417E+02 1326PHI 1102 hd2 arg 71 30.347 23.612 11.770 0.069 0.89993677E+01 1327PHI 1103 hd3 arg 71 31.003 23.011 10.230 0.069 0.87942476E+01 1328PHI 1104 ne arg 71 28.909 22.989 10.350 -0.530 -.31930723E+01 1329PHI 1105 he arg 71 28.293 22.173 10.387 0.346 -.53345127E+01 1330PHI 1106 cz arg 71 28.458 24.018 9.678 0.808 -.14637363E+02 1331PHI 1107 nh1 arg 71 29.045 25.182 9.747 -0.863 -.42304516E+02 1332PHI 1108 hh11 arg 71 29.790 25.286 10.424 0.448 -.10088005E+02 1333PHI 1109 hh12 arg 71 28.715 25.970 9.231 0.448 -.70391455E+01 1334PHI 1110 nh2 arg 71 27.406 23.881 8.924 -0.863 -.77715487E+01 1335PHI 1111 hh21 arg 71 27.002 22.936 8.841 0.448 -.12184138E+02 1336PHI 1112 hh22 arg 71 27.127 24.594 8.287 0.448 0.93135948E+01 1337PHI 1113 c arg 71 31.794 18.711 12.246 0.734 0.41418003E+02 1338PHI 1114 o arg 71 32.697 18.222 11.565 -0.589 -.21693857E+01 1339PHI 1115 n ala 72 30.635 18.102 12.442 -0.416 0.15951821E+01 1340PHI 1116 h ala 72 29.930 18.561 13.014 0.272 0.13908173E+01 1341PHI 1117 ca ala 72 30.328 16.775 11.931 0.034 -.29393411E+01 1342PHI 1118 ha ala 72 30.895 16.600 11.016 0.082 0.54915204E+01 1343PHI 1119 cb ala 72 30.749 15.734 12.980 -0.183 -.10812696E+02 1344PHI 1120 hb1 ala 72 30.169 15.869 13.894 0.060 -.54100552E+01 1345PHI 1121 hb2 ala 72 30.571 14.730 12.595 0.060 -.22015457E+01 1346PHI 1122 hb3 ala 72 31.810 15.837 13.207 0.060 0.23404286E+01 1347PHI 1123 c ala 72 28.843 16.645 11.589 0.597 0.25935966E+02 1348PHI 1124 o ala 72 27.995 17.379 12.101 -0.568 -.19222410E+02 1349PHI 1125 n lys 73 28.538 15.672 10.733 -0.348 0.15383213E+02 1350PHI 1126 h lys 73 29.305 15.116 10.362 0.275 -.10417266E+01 1351PHI 1127 ca lys 73 27.181 15.229 10.447 -0.240 0.23986123E+01 1352PHI 1128 ha lys 73 26.494 16.020 10.727 0.143 -.89905989E+00 1353PHI 1129 cb lys 73 27.041 14.975 8.942 -0.009 0.13588957E+00 1354PHI 1130 hb2 lys 73 27.554 15.761 8.386 0.036 0.41143684E+01 1355PHI 1131 hb3 lys 73 27.524 14.030 8.700 0.036 -.24719551E+00 1356PHI 1132 cg lys 73 25.570 14.962 8.502 0.019 0.54409828E+01 1357PHI 1133 hg2 lys 73 24.957 14.443 9.241 0.010 0.38832779E+01 1358PHI 1134 hg3 lys 73 25.216 15.992 8.428 0.010 0.38360219E+01 1359PHI 1135 cd lys 73 25.425 14.270 7.140 -0.048 0.87101831E+01 1360PHI 1136 hd2 lys 73 24.473 14.545 6.687 0.062 0.11182690E+02 1361PHI 1137 hd3 lys 73 26.239 14.582 6.482 0.062 0.53051233E+01 1362PHI 1138 ce lys 73 25.458 12.757 7.371 -0.014 0.65285182E+01 1363PHI 1139 he2 lys 73 26.248 12.523 8.091 0.114 0.51948066E+01 1364PHI 1140 he3 lys 73 24.510 12.449 7.818 0.114 0.16958680E+01 1365PHI 1141 nz lys 73 25.727 11.989 6.140 -0.385 0.15583947E+02 1366PHI 1142 hz1 lys 73 26.665 12.202 5.787 0.340 0.26747460E+01 1367PHI 1143 hz2 lys 73 25.909 11.017 6.407 0.340 0.14356502E+02 1368PHI 1144 hz3 lys 73 25.030 12.075 5.422 0.340 0.12443394E+02 1369PHI 1145 c lys 73 26.898 13.973 11.275 0.734 0.16908966E+02 1370PHI 1146 o lys 73 27.614 12.985 11.127 -0.589 -.50796951E+02 1371PHI 1147 n leu 74 25.871 14.009 12.122 -0.416 0.25495908E+01 1372PHI 1148 h leu 74 25.345 14.875 12.168 0.272 0.61987227E+00 1373PHI 1149 ca leu 74 25.355 12.847 12.854 -0.052 0.11023012E+01 1374PHI 1150 ha leu 74 26.123 12.078 12.913 0.092 -.67390245E+00 1375PHI 1151 cb leu 74 24.940 13.233 14.294 -0.110 0.32069843E+01 1376PHI 1152 hb2 leu 74 24.030 13.825 14.243 0.046 0.56342697E+02 1377PHI 1153 hb3 leu 74 24.691 12.314 14.824 0.046 0.44245396E+01 1378PHI 1154 cg leu 74 25.954 14.024 15.141 0.353 0.95529556E+01 1379PHI 1155 hg leu 74 26.156 14.984 14.666 -0.036 0.73732634E+01 1380PHI 1156 cd1 leu 74 25.369 14.278 16.533 -0.412 -.24570973E+01 1381PHI 1157 hd11 leu 74 25.185 13.333 17.046 0.100 0.24391005E+01 1382PHI 1158 hd12 leu 74 26.071 14.872 17.119 0.100 -.44084754E+01 1383PHI 1159 hd13 leu 74 24.431 14.827 16.447 0.100 0.90347359E+02 1384PHI 1160 cd2 leu 74 27.265 13.269 15.320 -0.412 -.15178660E+02 1385PHI 1161 hd21 leu 74 27.706 13.072 14.345 0.100 -.65508809E+01 1386PHI 1162 hd22 leu 74 27.963 13.871 15.903 0.100 -.10380773E+02 1387PHI 1163 hd23 leu 74 27.080 12.330 15.837 0.100 -.94901457E+01 1388PHI 1164 c leu 74 24.138 12.296 12.097 0.597 0.26192563E+01 1389PHI 1165 o leu 74 23.143 13.010 11.986 -0.568 -.35736912E+02 1390PHI 1166 n thr 75 24.173 11.053 11.611 -0.416 -.44500232E+01 1391PHI 1167 h thr 75 25.020 10.515 11.729 0.272 -.74154329E+01 1392PHI 1168 ca thr 75 23.006 10.392 11.025 -0.039 0.20824348E+02 1393PHI 1169 ha thr 75 22.280 11.161 10.761 0.101 0.58494538E+00 1394PHI 1170 cb thr 75 23.366 9.613 9.769 0.365 0.23766333E+02 1395PHI 1171 hb thr 75 24.172 8.917 10.003 0.004 0.83063059E+01 1396PHI 1172 cg2 thr 75 22.152 8.833 9.252 -0.244 0.60562711E+01 1397PHI 1173 hg21 thr 75 21.346 9.528 9.017 0.064 0.35908558E+01 1398PHI 1174 hg22 thr 75 22.430 8.282 8.353 0.064 0.15524287E+01 1399PHI 1175 hg23 thr 75 21.817 8.133 10.017 0.064 0.19736935E+01 1400PHI 1176 og1 thr 75 23.766 10.547 8.763 -0.676 -.41315851E+01 1401PHI 1177 hg1 thr 75 23.998 10.074 7.960 0.410 -.62306476E+00 1402PHI 1178 c thr 75 22.518 9.465 12.133 0.597 0.52700162E+01 1403PHI 1179 o thr 75 23.257 8.582 12.583 -0.568 -.32334423E+02 1404PHI 1180 n ile 76 21.278 9.612 12.604 -0.416 -.16298801E+02 1405PHI 1181 h ile 76 20.687 10.315 12.170 0.272 -.93425484E+01 1406PHI 1182 ca ile 76 20.759 8.974 13.829 -0.060 0.15442890E+02 1407PHI 1183 ha ile 76 21.498 8.272 14.216 0.087 0.17766840E+02 1408PHI 1184 cb ile 76 20.496 10.034 14.929 0.130 0.58311400E+01 1409PHI 1185 hb ile 76 19.683 10.682 14.596 0.019 0.68492284E+01 1410PHI 1186 cg2 ile 76 20.055 9.323 16.223 -0.320 -.49954963E+01 1411PHI 1187 hg21 ile 76 20.837 8.645 16.565 0.088 0.46669946E+01 1412PHI 1188 hg22 ile 76 19.825 10.045 17.004 0.088 0.51044426E+01 1413PHI 1189 hg23 ile 76 19.146 8.750 16.052 0.088 -.38230536E+01 1414PHI 1190 cg1 ile 76 21.736 10.922 15.200 -0.043 0.31345356E+01 1415PHI 1191 hg12 ile 76 22.549 10.303 15.574 0.024 0.62413077E+01 1416PHI 1192 hg13 ile 76 22.060 11.387 14.270 0.024 0.33081356E+02 1417PHI 1193 cd1 ile 76 21.491 12.066 16.192 -0.066 -.79210686E+02 1418PHI 1194 hd11 ile 76 21.356 11.682 17.200 0.019 0.24667429E+02 1419PHI 1195 hd12 ile 76 22.350 12.736 16.189 0.019 0.22970287E+02 1420PHI 1196 hd13 ile 76 20.601 12.621 15.900 0.019 0.20382805E+02 1421PHI 1197 c ile 76 19.480 8.186 13.513 0.597 0.89827938E+01 1422PHI 1198 o ile 76 18.498 8.754 13.040 -0.568 -.48565228E+02 1423PHI 1199 n ser 77 19.493 6.876 13.776 -0.416 -.81160479E+01 1424PHI 1200 h ser 77 20.319 6.487 14.208 0.272 -.22046523E+01 1425PHI 1201 ca ser 77 18.351 5.996 13.549 -0.025 0.29481025E+01 1426PHI 1202 ha ser 77 17.929 6.176 12.560 0.084 0.19331362E+01 1427PHI 1203 cb ser 77 18.803 4.527 13.631 0.212 0.45684590E+01 1428PHI 1204 hb2 ser 77 17.930 3.886 13.516 0.035 0.44102459E+01 1429PHI 1205 hb3 ser 77 19.506 4.332 12.821 0.035 0.91309404E+01 1430PHI 1206 og ser 77 19.430 4.254 14.878 -0.655 -.92749510E+01 1431PHI 1207 hg ser 77 19.703 3.334 14.904 0.428 -.52847013E+01 1432PHI 1208 c ser 77 17.250 6.311 14.596 0.597 0.12506594E+02 1433PHI 1209 o ser 77 17.548 6.767 15.713 -0.568 -.46226795E+02 1434PHI 1210 n pro 78 15.984 5.969 14.278 -0.255 0.38370259E+01 1435PHI 1211 cd pro 78 15.552 5.237 13.094 0.019 0.53762217E+01 1436PHI 1212 hd2 pro 78 15.786 4.179 13.211 0.039 0.60921221E+01 1437PHI 1213 hd3 pro 78 15.993 5.628 12.178 0.039 0.43404317E+01 1438PHI 1214 cg pro 78 14.047 5.413 13.024 0.019 0.83147163E+01 1439PHI 1215 hg2 pro 78 13.555 4.551 12.572 0.021 0.43673615E+01 1440PHI 1216 hg3 pro 78 13.850 6.310 12.449 0.021 -.81593424E+00 1441PHI 1217 cb pro 78 13.623 5.625 14.474 -0.007 0.76367564E+01 1442PHI 1218 hb2 pro 78 13.417 4.656 14.931 0.025 0.79488440E+01 1443PHI 1219 hb3 pro 78 12.755 6.278 14.553 0.025 0.62542915E+01 1444PHI 1220 ca pro 78 14.840 6.283 15.125 -0.027 0.46322131E+01 1445PHI 1221 ha pro 78 14.700 7.365 15.120 0.064 0.10849034E+01 1446PHI 1222 c pro 78 15.003 5.811 16.566 0.590 0.30274417E+01 1447PHI 1223 o pro 78 14.679 6.563 17.484 -0.575 -.22443268E+02 1448PHI 1224 n asp 79 15.532 4.602 16.792 -0.516 -.17007726E+01 1449PHI 1225 h asp 79 15.716 3.986 16.013 0.294 0.78751955E+01 1450PHI 1226 ca asp 79 15.730 4.090 18.138 0.038 0.84627571E+01 1451PHI 1227 ha asp 79 14.813 4.206 18.716 0.088 0.14031139E+02 1452PHI 1228 cb asp 79 16.098 2.607 18.097 -0.030 0.23737848E+02 1453PHI 1229 hb2 asp 79 16.280 2.293 19.124 -0.012 0.62126546E+01 1454PHI 1230 hb3 asp 79 15.251 2.054 17.692 -0.012 0.55105729E+01 1455PHI 1231 cg asp 79 17.332 2.328 17.257 0.799 0.50414722E+02 1456PHI 1232 od1 asp 79 17.382 2.753 16.080 -0.801 -.34068275E+02 1457PHI 1233 od2 asp 79 18.255 1.661 17.782 -0.801 -.22523418E+02 1458PHI 1234 c asp 79 16.718 4.887 18.998 0.537 0.22993866E+02 1459PHI 1235 o asp 79 16.752 4.722 20.224 -0.582 -.38290627E+02 1460PHI 1236 n tyr 80 17.577 5.699 18.388 -0.416 0.13243555E+02 1461PHI 1237 h tyr 80 17.521 5.789 17.376 0.272 0.10157906E+02 1462PHI 1238 ca tyr 80 18.493 6.574 19.116 -0.001 0.17479977E+02 1463PHI 1239 ha tyr 80 18.474 6.317 20.174 0.088 0.11572049E+02 1464PHI 1240 cb tyr 80 19.937 6.357 18.629 -0.015 0.59967484E+01 1465PHI 1241 hb2 tyr 80 19.933 6.271 17.541 0.030 0.51833229E+01 1466PHI 1242 hb3 tyr 80 20.524 7.241 18.873 0.030 0.11725034E+02 1467PHI 1243 cg tyr 80 20.661 5.152 19.225 -0.001 -.49108791E+01 1468PHI 1244 cd1 tyr 80 20.022 3.899 19.358 -0.191 -.16553396E+02 1469PHI 1245 hd1 tyr 80 18.987 3.766 19.097 0.170 0.90424311E+00 1470PHI 1246 ce1 tyr 80 20.722 2.764 19.796 -0.234 -.14907044E+01 1471PHI 1247 he1 tyr 80 20.202 1.816 19.859 0.166 0.17739322E+01 1472PHI 1248 cz tyr 80 22.084 2.866 20.124 0.323 -.13224034E+02 1473PHI 1249 oh tyr 80 22.772 1.757 20.491 -0.558 -.22442825E+02 1474PHI 1250 hh tyr 80 22.219 0.974 20.513 0.399 0.26185780E+01 1475PHI 1251 ce2 tyr 80 22.731 4.114 20.009 -0.234 -.13029776E+02 1476PHI 1252 he2 tyr 80 23.777 4.183 20.271 0.166 -.45661063E+01 1477PHI 1253 cd2 tyr 80 22.026 5.252 19.567 -0.191 -.43001466E+01 1478PHI 1254 hd2 tyr 80 22.542 6.202 19.495 0.170 0.70125804E+01 1479PHI 1255 c tyr 80 18.007 8.025 19.051 0.597 0.11102188E+02 1480PHI 1256 o tyr 80 18.749 8.927 19.454 -0.568 0.47093110E+01 1481PHI 1257 n ala 81 16.768 8.254 18.591 -0.416 -.12198109E+02 1482PHI 1258 h ala 81 16.248 7.495 18.175 0.272 -.13610054E+01 1483PHI 1259 ca ala 81 16.201 9.600 18.525 0.034 0.26079943E+02 1484PHI 1260 ha ala 81 16.824 10.264 19.124 0.082 0.17188538E+02 1485PHI 1261 cb ala 81 16.200 10.102 17.080 -0.183 0.48472166E+01 1486PHI 1262 hb1 ala 81 15.573 9.452 16.469 0.060 0.61353517E+01 1487PHI 1263 hb2 ala 81 15.808 11.119 17.048 0.060 0.10144261E+02 1488PHI 1264 hb3 ala 81 17.219 10.094 16.691 0.060 0.15626503E+01 1489PHI 1265 c ala 81 14.787 9.643 19.125 0.597 0.19849096E+02 1490PHI 1266 o ala 81 14.626 9.499 20.338 -0.568 -.30424088E+02 1491PHI 1267 n tyr 82 13.765 9.765 18.289 -0.416 0.13270575E+02 1492PHI 1268 h tyr 82 13.891 9.947 17.303 0.272 0.31977058E+02 1493PHI 1269 ca tyr 82 12.420 9.833 18.837 -0.001 0.12664954E+02 1494PHI 1270 ha tyr 82 12.465 9.815 19.926 0.088 0.73307934E+01 1495PHI 1271 cb tyr 82 11.722 11.125 18.397 -0.015 0.22457433E+01 1496PHI 1272 hb2 tyr 82 11.623 11.082 17.312 0.030 0.63833737E+01 1497PHI 1273 hb3 tyr 82 10.732 11.157 18.851 0.030 -.24935667E+00 1498PHI 1274 cg tyr 82 12.488 12.359 18.780 -0.001 -.18548586E+02 1499PHI 1275 cd1 tyr 82 13.304 13.012 17.854 -0.191 -.20605476E+03 1500PHI 1276 hd1 tyr 82 13.366 12.616 16.840 0.170 0.14572235E+03 1501PHI 1277 ce1 tyr 82 14.030 14.148 18.203 -0.234 -.20973503E+03 1502PHI 1278 he1 tyr 82 14.691 14.629 17.481 0.166 0.13597604E+03 1503PHI 1279 cz tyr 82 13.942 14.634 19.483 0.323 0.23672748E+03 1504PHI 1280 oh tyr 82 14.611 15.772 19.809 -0.558 -.38503503E+03 1505PHI 1281 hh tyr 82 15.104 16.142 19.072 0.399 0.30881686E+03 1506PHI 1282 ce2 tyr 82 13.148 14.010 20.435 -0.234 -.23808557E+03 1507PHI 1283 he2 tyr 82 13.089 14.397 21.452 0.166 0.14815045E+03 1508PHI 1284 cd2 tyr 82 12.419 12.872 20.076 -0.191 -.18367311E+03 1509PHI 1285 hd2 tyr 82 11.788 12.375 20.812 0.170 0.17559286E+03 1510PHI 1286 c tyr 82 11.535 8.616 18.614 0.597 0.11137542E+02 1511PHI 1287 o tyr 82 10.328 8.741 18.692 -0.568 -.98229084E+01 1512PHI 1288 n gly 83 12.125 7.489 18.234 -0.416 0.21567552E+01 1513PHI 1289 h gly 83 13.118 7.480 18.050 0.272 -.33174498E+01 1514PHI 1290 ca gly 83 11.379 6.245 18.070 -0.025 0.96915054E+01 1515PHI 1291 ha2 gly 83 12.132 5.541 17.714 0.070 0.13737514E+02 1516PHI 1292 ha3 gly 83 11.091 5.984 19.088 0.070 0.66560674E+01 1517PHI 1293 c gly 83 10.149 6.157 17.167 0.597 0.56029668E+01 1518PHI 1294 o gly 83 9.991 6.908 16.192 -0.568 -.34800114E+02 1519PHI 1295 n ala 84 9.322 5.154 17.482 -0.416 -.73221021E+01 1520PHI 1296 h ala 84 9.571 4.585 18.273 0.272 0.13006552E+01 1521PHI 1297 ca ala 84 8.093 4.783 16.777 0.034 0.79086733E+01 1522PHI 1298 ha ala 84 8.304 4.724 15.709 0.082 0.70096006E+01 1523PHI 1299 cb ala 84 7.683 3.390 17.272 -0.183 -.88311882E+01 1524PHI 1300 hb1 ala 84 7.459 3.414 18.338 0.060 -.14611880E+00 1525PHI 1301 hb2 ala 84 6.792 3.063 16.731 0.060 -.27751923E+01 1526PHI 1302 hb3 ala 84 8.484 2.676 17.081 0.060 -.52379642E+01 1527PHI 1303 c ala 84 6.926 5.774 16.957 0.597 0.11546486E+02 1528PHI 1304 o ala 84 6.017 5.798 16.145 -0.568 -.17425447E+02 1529PHI 1305 n thr 85 6.912 6.564 18.029 -0.416 0.46071749E+01 1530PHI 1306 h thr 85 7.360 6.165 18.842 0.272 0.79392586E+01 1531PHI 1307 ca thr 85 5.964 7.656 18.227 -0.039 0.16175892E+02 1532PHI 1308 ha thr 85 5.068 7.472 17.634 0.101 0.96564837E+01 1533PHI 1309 cb thr 85 5.548 7.817 19.723 0.365 -.52606387E+01 1534PHI 1310 hb thr 85 4.797 8.604 19.793 0.004 0.10193664E+02 1535PHI 1311 cg2 thr 85 4.982 6.531 20.273 -0.244 -.16467916E+02 1536PHI 1312 hg21 thr 85 5.733 5.744 20.204 0.064 -.50929217E+01 1537PHI 1313 hg22 thr 85 4.702 6.674 21.316 0.064 -.36775234E+01 1538PHI 1314 hg23 thr 85 4.103 6.245 19.696 0.064 -.22516334E+01 1539PHI 1315 og1 thr 85 6.658 8.198 20.530 -0.676 -.40778069E+02 1540PHI 1316 hg1 thr 85 6.374 8.290 21.442 0.410 0.12535781E+00 1541PHI 1317 c thr 85 6.398 9.015 17.650 0.597 0.21001205E+02 1542PHI 1318 o thr 85 5.553 9.838 17.286 -0.568 -.46644115E+02 1543PHI 1319 n gly 86 7.707 9.243 17.497 -0.416 -.15840139E+02 1544PHI 1320 h gly 86 8.370 8.581 17.877 0.272 -.59129004E+01 1545PHI 1321 ca gly 86 8.249 10.514 17.024 -0.025 -.24736889E+00 1546PHI 1322 ha2 gly 86 9.331 10.440 16.929 0.070 0.23878393E+01 1547PHI 1323 ha3 gly 86 7.842 10.720 16.034 0.070 0.78565245E+01 1548PHI 1324 c gly 86 7.912 11.679 17.963 0.597 0.31515875E+01 1549PHI 1325 o gly 86 7.899 11.553 19.187 -0.568 -.35748844E+02 1550PHI 1326 n hid 87 7.600 12.824 17.368 -0.416 -.20583942E+02 1551PHI 1327 h hid 87 7.620 12.826 16.354 0.272 -.12605644E+01 1552PHI 1328 ca hid 87 6.991 13.976 18.026 0.019 0.20459351E+02 1553PHI 1329 ha hid 87 6.511 13.654 18.951 0.088 0.14008629E+02 1554PHI 1330 cb hid 87 8.070 15.003 18.405 -0.046 0.28638728E+01 1555PHI 1331 hb2 hid 87 8.887 14.479 18.904 0.040 0.46724133E+01 1556PHI 1332 hb3 hid 87 8.475 15.467 17.507 0.040 0.74007277E+01 1557PHI 1333 cg hid 87 7.574 16.085 19.332 -0.027 -.14342699E+02 1558PHI 1334 nd1 hid 87 7.992 16.280 20.629 -0.381 -.26614922E+02 1559PHI 1335 hd1 hid 87 8.673 15.723 21.122 0.365 -.64227901E+01 1560PHI 1336 ce1 hid 87 7.333 17.340 21.126 0.206 -.15321572E+02 1561PHI 1337 he1 hid 87 7.453 17.736 22.127 0.139 0.99335699E+01 1562PHI 1338 ne2 hid 87 6.500 17.846 20.206 -0.573 -.64134338E+02 1563PHI 1339 cd2 hid 87 6.642 17.054 19.063 0.129 -.58719649E+01 1564PHI 1340 hd2 hid 87 6.109 17.192 18.133 0.115 0.48611202E+01 1565PHI 1341 c hid 87 5.919 14.535 17.073 0.597 0.35803265E+02 1566PHI 1342 o hid 87 6.236 15.413 16.264 -0.568 -.10316619E+02 1567PHI 1343 n pro 88 4.690 13.979 17.063 -0.255 0.68301668E+01 1568PHI 1344 cd pro 88 4.208 12.957 17.982 0.019 0.15411298E+01 1569PHI 1345 hd2 pro 88 4.023 13.410 18.958 0.039 0.44264736E+01 1570PHI 1346 hd3 pro 88 4.916 12.135 18.082 0.039 -.21968379E+01 1571PHI 1347 cg pro 88 2.893 12.453 17.393 0.019 0.31152925E+01 1572PHI 1348 hg2 pro 88 2.206 12.114 18.169 0.021 0.25431426E+01 1573PHI 1349 hg3 pro 88 3.096 11.651 16.680 0.021 0.22373974E+01 1574PHI 1350 cb pro 88 2.360 13.680 16.654 -0.007 0.62006993E+01 1575PHI 1351 hb2 pro 88 1.871 14.345 17.369 0.025 0.57470479E+01 1576PHI 1352 hb3 pro 88 1.671 13.404 15.855 0.025 0.57820258E+01 1577PHI 1353 ca pro 88 3.635 14.332 16.109 -0.027 0.14701934E+02 1578PHI 1354 ha pro 88 3.883 13.869 15.154 0.064 0.85266418E+01 1579PHI 1355 c pro 88 3.484 15.847 15.914 0.590 0.71916031E+02 1580PHI 1356 o pro 88 3.372 16.588 16.885 -0.575 -.13043685E+02 1581PHI 1357 n gly 89 3.532 16.310 14.658 -0.416 0.85643215E+01 1582PHI 1358 h gly 89 3.556 15.642 13.900 0.272 0.31300569E+00 1583PHI 1359 ca gly 89 3.523 17.723 14.329 -0.025 -.74686227E+01 1584PHI 1360 ha2 gly 89 2.862 17.868 13.474 0.070 -.11848820E+01 1585PHI 1361 ha3 gly 89 3.131 18.268 15.187 0.070 -.27325537E+01 1586PHI 1362 c gly 89 4.897 18.264 13.987 0.597 0.12729090E+02 1587PHI 1363 o gly 89 5.005 19.302 13.342 -0.568 -.17325016E+02 1588PHI 1364 n ile 90 5.975 17.609 14.425 -0.416 -.14138263E+02 1589PHI 1365 h ile 90 5.833 16.799 15.019 0.272 -.59637504E+01 1590PHI 1366 ca ile 90 7.357 18.065 14.201 -0.060 0.57572751E+01 1591PHI 1367 ha ile 90 7.362 18.861 13.455 0.087 0.25459039E+01 1592PHI 1368 cb ile 90 8.000 18.629 15.496 0.130 0.18193855E+02 1593PHI 1369 hb ile 90 8.182 17.801 16.184 0.019 0.14552902E+02 1594PHI 1370 cg2 ile 90 9.356 19.282 15.154 -0.320 -.97531157E+01 1595PHI 1371 hg21 ile 90 9.197 20.187 14.566 0.088 -.17268397E-01 1596PHI 1372 hg22 ile 90 9.895 19.539 16.065 0.088 -.64121437E+01 1597PHI 1373 hg23 ile 90 9.987 18.605 14.581 0.088 -.39238198E+01 1598PHI 1374 cg1 ile 90 7.079 19.646 16.215 -0.043 0.38039248E+01 1599PHI 1375 hg12 ile 90 6.826 20.455 15.528 0.024 0.10297354E+01 1600PHI 1376 hg13 ile 90 6.154 19.147 16.504 0.024 0.12416005E+01 1601PHI 1377 cd1 ile 90 7.673 20.253 17.493 -0.066 -.52793713E+01 1602PHI 1378 hd11 ile 90 8.489 20.933 17.249 0.019 -.30439551E+01 1603PHI 1379 hd12 ile 90 6.899 20.816 18.016 0.019 -.21163712E+01 1604PHI 1380 hd13 ile 90 8.039 19.462 18.148 0.019 -.86450994E+00 1605PHI 1381 c ile 90 8.178 16.915 13.624 0.597 0.62864752E+01 1606PHI 1382 o ile 90 8.761 17.064 12.552 -0.568 -.14161927E+02 1607PHI 1383 n ile 91 8.180 15.751 14.289 -0.416 -.14750727E+02 1608PHI 1384 h ile 91 7.715 15.707 15.184 0.272 0.28019431E+01 1609PHI 1385 ca ile 91 8.956 14.606 13.861 -0.060 0.11037047E+02 1610PHI 1386 ha ile 91 9.385 14.773 12.872 0.087 0.12781419E+02 1611PHI 1387 cb ile 91 10.088 14.317 14.870 0.130 0.64911127E+01 1612PHI 1388 hb ile 91 9.654 14.204 15.863 0.019 0.13354170E+02 1613PHI 1389 cg2 ile 91 10.841 13.033 14.492 -0.320 -.33323376E+02 1614PHI 1390 hg21 ile 91 11.276 13.146 13.499 0.088 -.12135951E+02 1615PHI 1391 hg22 ile 91 11.634 12.850 15.217 0.088 0.63976006E+02 1616PHI 1392 hg23 ile 91 10.148 12.192 14.491 0.088 -.13096064E+02 1617PHI 1393 cg1 ile 91 11.040 15.517 14.911 -0.043 -.32276134E+01 1618PHI 1394 hg12 ile 91 11.895 15.283 14.276 0.024 0.22059788E+02 1619PHI 1395 hg13 ile 91 10.508 16.376 14.501 0.024 -.29512687E+01 1620PHI 1396 cd1 ile 91 11.517 15.839 16.290 -0.066 -.75935875E+02 1621PHI 1397 hd11 ile 91 12.050 14.981 16.700 0.019 0.26735319E+02 1622PHI 1398 hd12 ile 91 12.188 16.698 16.252 0.019 0.14620291E+02 1623PHI 1399 hd13 ile 91 10.663 16.074 16.925 0.019 -.18179512E+00 1624PHI 1400 c ile 91 8.122 13.361 13.632 0.597 -.39425194E+01 1625PHI 1401 o ile 91 7.527 12.818 14.553 -0.568 -.23563723E+02 1626PHI 1402 n pro 92 8.048 12.911 12.345 -0.255 0.89597398E+00 1627PHI 1403 cd pro 92 8.545 13.564 11.126 0.019 0.25078704E+01 1628PHI 1404 hd2 pro 92 9.625 13.418 11.057 0.039 0.51059241E+01 1629PHI 1405 hd3 pro 92 8.309 14.629 11.114 0.039 0.78927755E+01 1630PHI 1406 cg pro 92 7.867 12.894 9.938 0.019 0.68836756E+01 1631PHI 1407 hg2 pro 92 8.493 12.920 9.045 0.021 0.41488738E+01 1632PHI 1408 hg3 pro 92 6.899 13.362 9.753 0.021 0.47621050E+01 1633PHI 1409 cb pro 92 7.667 11.479 10.450 -0.007 0.65729241E+01 1634PHI 1410 hb2 pro 92 8.591 10.913 10.316 0.025 0.18344750E+01 1635PHI 1411 hb3 pro 92 6.841 10.980 9.942 0.025 0.45146732E+01 1636PHI 1412 ca pro 92 7.380 11.682 11.943 -0.027 0.13013381E+02 1637PHI 1413 ha pro 92 6.324 11.886 12.076 0.064 0.75294900E+01 1638PHI 1414 c pro 92 7.801 10.425 12.719 0.590 0.35272369E+02 1639PHI 1415 o pro 92 8.891 10.373 13.291 -0.575 -.81782351E+01 1640PHI 1416 n pro 93 6.955 9.383 12.710 -0.255 0.91075745E+01 1641PHI 1417 cd pro 93 5.567 9.388 12.214 0.019 0.24139016E+01 1642PHI 1418 hd2 pro 93 5.538 9.058 11.175 0.039 0.21362929E+01 1643PHI 1419 hd3 pro 93 5.145 10.390 12.288 0.039 0.44105840E+01 1644PHI 1420 cg pro 93 4.901 8.413 13.151 0.019 0.77216964E+01 1645PHI 1421 hg2 pro 93 3.971 8.027 12.735 0.021 0.43023028E+01 1646PHI 1422 hg3 pro 93 4.705 8.861 14.125 0.021 0.39037242E+01 1647PHI 1423 cb pro 93 5.928 7.353 13.254 -0.007 0.51409049E+01 1648PHI 1424 hb2 pro 93 5.901 6.876 12.274 0.025 0.44914622E+01 1649PHI 1425 hb3 pro 93 5.852 6.592 14.031 0.025 0.35325322E+01 1650PHI 1426 ca pro 93 7.239 8.138 13.416 -0.027 0.13762948E+02 1651PHI 1427 ha pro 93 7.561 8.338 14.438 0.064 0.11183802E+02 1652PHI 1428 c pro 93 8.366 7.444 12.655 0.590 0.19829210E+02 1653PHI 1429 o pro 93 8.460 7.578 11.431 -0.575 -.31438374E+02 1654PHI 1430 n hid 94 9.198 6.687 13.373 -0.416 0.11916090E+01 1655PHI 1431 h hid 94 9.120 6.716 14.381 0.272 0.68714404E+01 1656PHI 1432 ca hid 94 10.333 5.957 12.802 0.019 0.14021978E+02 1657PHI 1433 ha hid 94 10.933 5.609 13.637 0.088 0.18498545E+02 1658PHI 1434 cb hid 94 9.829 4.700 12.062 -0.046 -.41722207E+01 1659PHI 1435 hb2 hid 94 9.152 4.995 11.258 0.040 -.37417016E+01 1660PHI 1436 hb3 hid 94 10.679 4.199 11.596 0.040 0.71987039E+00 1661PHI 1437 cg hid 94 9.145 3.685 12.941 -0.027 -.12367880E+02 1662PHI 1438 nd1 hid 94 9.739 2.578 13.502 -0.381 -.18109198E+02 1663PHI 1439 hd1 hid 94 10.700 2.303 13.379 0.365 0.85484447E+01 1664PHI 1440 ce1 hid 94 8.793 1.884 14.155 0.206 -.26474016E+02 1665PHI 1441 he1 hid 94 8.954 0.953 14.681 0.139 0.10143589E+02 1666PHI 1442 ne2 hid 94 7.606 2.501 14.055 -0.573 -.59211502E+02 1667PHI 1443 cd2 hid 94 7.817 3.644 13.274 0.129 -.76563072E+00 1668PHI 1444 hd2 hid 94 7.066 4.360 12.973 0.115 0.94532394E+01 1669PHI 1445 c hid 94 11.272 6.828 11.931 0.597 0.23760515E+02 1670PHI 1446 o hid 94 11.825 6.319 10.960 -0.568 -.65213914E+01 1671PHI 1447 n ala 95 11.479 8.112 12.267 -0.416 0.45072269E+01 1672PHI 1448 h ala 95 11.099 8.472 13.130 0.272 0.91508656E+01 1673PHI 1449 ca ala 95 12.280 9.007 11.438 0.034 0.38341916E+00 1674PHI 1450 ha ala 95 12.092 8.710 10.406 0.082 0.10855231E+01 1675PHI 1451 cb ala 95 11.831 10.442 11.618 -0.183 -.13819704E+01 1676PHI 1452 hb1 ala 95 12.022 10.757 12.644 0.060 -.71591449E+00 1677PHI 1453 hb2 ala 95 12.383 11.085 10.932 0.060 0.14476923E+01 1678PHI 1454 hb3 ala 95 10.765 10.519 11.407 0.060 -.51901426E+01 1679PHI 1455 c ala 95 13.786 8.908 11.686 0.597 0.12634997E+02 1680PHI 1456 o ala 95 14.232 8.805 12.827 -0.568 -.46091057E+02 1681PHI 1457 n thr 96 14.551 8.865 10.603 -0.416 0.11932355E+02 1682PHI 1458 h thr 96 14.128 8.874 9.686 0.272 0.40173292E+00 1683PHI 1459 ca thr 96 16.003 8.849 10.693 -0.039 0.68453207E+01 1684PHI 1460 ha thr 96 16.314 8.360 11.616 0.101 0.17654264E+01 1685PHI 1461 cb thr 96 16.627 8.093 9.500 0.365 0.64414167E+01 1686PHI 1462 hb thr 96 16.083 8.357 8.593 0.004 0.42691693E+01 1687PHI 1463 cg2 thr 96 18.107 8.462 9.334 -0.244 -.42022142E+01 1688PHI 1464 hg21 thr 96 18.652 8.198 10.240 0.064 -.11068336E+02 1689PHI 1465 hg22 thr 96 18.525 7.917 8.487 0.064 -.28150175E+01 1690PHI 1466 hg23 thr 96 18.197 9.534 9.156 0.064 0.13043802E+01 1691PHI 1467 og1 thr 96 16.506 6.685 9.727 -0.676 -.41334076E+02 1692PHI 1468 hg1 thr 96 16.892 6.208 8.989 0.410 -.11330433E+02 1693PHI 1469 c thr 96 16.367 10.325 10.628 0.597 0.25242374E+01 1694PHI 1470 o thr 96 15.953 11.022 9.698 -0.568 -.31445000E+02 1695PHI 1471 n leu 97 17.086 10.821 11.630 -0.416 -.72261372E+01 1696PHI 1472 h leu 97 17.347 10.243 12.416 0.272 0.81699982E-01 1697PHI 1473 ca leu 97 17.457 12.237 11.657 -0.052 0.55748944E+01 1698PHI 1474 ha leu 97 16.877 12.793 10.920 0.092 0.64119349E+01 1699PHI 1475 cb leu 97 17.170 12.820 13.048 -0.110 -.18560569E+01 1700PHI 1476 hb2 leu 97 17.887 12.318 13.697 0.046 0.35803041E+01 1701PHI 1477 hb3 leu 97 17.396 13.886 13.014 0.046 0.42444730E+01 1702PHI 1478 cg leu 97 15.752 12.615 13.597 0.353 -.46276240E+01 1703PHI 1479 hg leu 97 15.548 11.549 13.690 -0.036 0.63924444E+00 1704PHI 1480 cd1 leu 97 15.639 13.272 14.959 -0.412 -.53366113E+03 1705PHI 1481 hd11 leu 97 15.843 14.339 14.866 0.100 0.94017464E+02 1706PHI 1482 hd12 leu 97 14.632 13.127 15.350 0.100 0.72814537E+02 1707PHI 1483 hd13 leu 97 16.362 12.823 15.640 0.100 0.82590233E+02 1708PHI 1484 cd2 leu 97 14.736 13.195 12.605 -0.412 -.73079834E+01 1709PHI 1485 hd21 leu 97 14.833 12.687 11.646 0.100 0.38128007E-01 1710PHI 1486 hd22 leu 97 13.727 13.051 12.991 0.100 -.85493641E+01 1711PHI 1487 hd23 leu 97 14.925 14.260 12.471 0.100 -.10401578E-01 1712PHI 1488 c leu 97 18.919 12.513 11.279 0.597 0.20446058E+02 1713PHI 1489 o leu 97 19.800 11.694 11.520 -0.568 -.48682671E+02 1714PHI 1490 n val 98 19.159 13.683 10.701 -0.416 0.10163297E+02 1715PHI 1491 h val 98 18.368 14.291 10.499 0.272 0.14412673E+02 1716PHI 1492 ca val 98 20.481 14.116 10.250 -0.088 0.27161539E+01 1717PHI 1493 ha val 98 21.234 13.389 10.545 0.097 0.48663406E+01 1718PHI 1494 cb val 98 20.524 14.244 8.715 0.299 0.11377301E+01 1719PHI 1495 hb val 98 19.789 14.980 8.388 -0.030 0.58847156E+01 1720PHI 1496 cg1 val 98 21.914 14.688 8.242 -0.319 -.88125191E+01 1721PHI 1497 hg11 val 98 22.660 13.968 8.575 0.079 -.59570217E+01 1722PHI 1498 hg12 val 98 21.923 14.751 7.154 0.079 -.28693339E-01 1723PHI 1499 hg13 val 98 22.152 15.674 8.641 0.079 -.19978221E+00 1724PHI 1500 cg2 val 98 20.212 12.904 8.032 -0.319 -.26518850E+02 1725PHI 1501 hg21 val 98 19.194 12.592 8.266 0.079 -.14473287E+02 1726PHI 1502 hg22 val 98 20.283 13.014 6.950 0.079 -.64111509E+01 1727PHI 1503 hg23 val 98 20.909 12.137 8.369 0.079 -.94775362E+01 1728PHI 1504 c val 98 20.776 15.436 10.940 0.597 -.39156742E+01 1729PHI 1505 o val 98 20.013 16.388 10.786 -0.568 -.24750088E+02 1730PHI 1506 n phe 99 21.858 15.513 11.714 -0.416 0.31520698E+01 1731PHI 1507 h phe 99 22.463 14.711 11.819 0.272 0.84366760E+01 1732PHI 1508 ca phe 99 22.228 16.754 12.394 -0.002 0.14842646E+02 1733PHI 1509 ha phe 99 21.495 17.529 12.170 0.098 0.11127240E+02 1734PHI 1510 cb phe 99 22.274 16.545 13.919 -0.034 -.18200769E+02 1735PHI 1511 hb2 phe 99 22.817 15.632 14.164 0.030 0.37858940E+02 1736PHI 1512 hb3 phe 99 22.773 17.398 14.379 0.030 0.34724640E+02 1737PHI 1513 cg phe 99 20.923 16.432 14.573 0.012 -.17125929E-01 1738PHI 1514 cd1 phe 99 20.279 15.198 14.668 -0.126 -.14803426E+03 1739PHI 1515 hd1 phe 99 20.759 14.315 14.246 0.133 0.17235977E+03 1740PHI 1516 ce1 phe 99 19.024 15.084 15.299 -0.170 -.16416109E+03 1741PHI 1517 he1 phe 99 18.530 14.115 15.370 0.143 0.18233846E+03 1742PHI 1518 cz phe 99 18.416 16.217 15.833 -0.107 -.11297881E+03 1743PHI 1519 hz phe 99 17.445 16.138 16.321 0.130 0.18362776E+03 1744PHI 1520 ce2 phe 99 19.053 17.457 15.742 -0.170 -.19958113E+03 1745PHI 1521 he2 phe 99 18.582 18.347 16.158 0.143 0.17337910E+03 1746PHI 1522 cd2 phe 99 20.302 17.555 15.113 -0.126 -.11016277E+03 1747PHI 1523 hd2 phe 99 20.802 18.521 15.041 0.133 0.13930362E+03 1748PHI 1524 c phe 99 23.607 17.264 11.954 0.597 0.15142288E+02 1749PHI 1525 o phe 99 24.557 16.490 11.824 -0.568 -.21712902E+02 1750PHI 1526 n asp 100 23.697 18.558 11.696 -0.516 -.18552258E+01 1751PHI 1527 h asp 100 22.876 19.139 11.789 0.294 0.81230927E+01 1752PHI 1528 ca asp 100 24.957 19.196 11.349 0.038 -.12240249E+02 1753PHI 1529 ha asp 100 25.661 18.451 10.978 0.088 0.96222854E+00 1754PHI 1530 cb asp 100 24.737 20.242 10.262 -0.030 0.11434985E+02 1755PHI 1531 hb2 asp 100 24.383 19.700 9.385 -0.012 0.15380696E+01 1756PHI 1532 hb3 asp 100 23.970 20.943 10.590 -0.012 0.49873605E+01 1757PHI 1533 cg asp 100 26.005 21.009 9.906 0.799 0.50422478E+02 1758PHI 1534 od1 asp 100 26.851 21.254 10.798 -0.801 -.69298334E+01 1759PHI 1535 od2 asp 100 26.139 21.400 8.730 -0.801 -.25155910E+02 1760PHI 1536 c asp 100 25.279 19.854 12.683 0.537 -.60006604E+01 1761PHI 1537 o asp 100 24.615 20.816 13.084 -0.582 -.28433893E+02 1762PHI 1538 n val 101 26.284 19.347 13.399 -0.416 0.28886545E+01 1763PHI 1539 h val 101 26.852 18.615 12.977 0.272 0.25921612E+01 1764PHI 1540 ca val 101 26.638 19.773 14.766 -0.088 0.94355936E+01 1765PHI 1541 ha val 101 25.978 20.578 15.083 0.097 0.60274472E+01 1766PHI 1542 cb val 101 26.502 18.612 15.778 0.299 0.13250404E+02 1767PHI 1543 hb val 101 27.257 17.854 15.567 -0.030 0.25041540E+01 1768PHI 1544 cg1 val 101 26.687 19.098 17.224 -0.319 -.12330814E+02 1769PHI 1545 hg11 val 101 25.957 19.872 17.458 0.079 0.31061062E+00 1770PHI 1546 hg12 val 101 26.557 18.262 17.913 0.079 -.57025380E+01 1771PHI 1547 hg13 val 101 27.694 19.488 17.368 0.079 -.73572183E+01 1772PHI 1548 cg2 val 101 25.126 17.943 15.701 -0.319 -.16505347E+01 1773PHI 1549 hg21 val 101 25.037 17.421 14.749 0.079 -.56461420E-01 1774PHI 1550 hg22 val 101 25.021 17.212 16.501 0.079 -.27824550E+01 1775PHI 1551 hg23 val 101 24.340 18.691 15.793 0.079 0.64666710E+02 1776PHI 1552 c val 101 28.070 20.288 14.789 0.597 0.64886065E+01 1777PHI 1553 o val 101 28.967 19.650 14.245 -0.568 -.45217686E+02 1778PHI 1554 n glu 102 28.292 21.414 15.468 -0.516 0.19187970E+01 1779PHI 1555 h glu 102 27.493 21.922 15.819 0.294 0.31416985E+02 1780PHI 1556 ca glu 102 29.610 21.973 15.686 0.040 -.10330358E+01 1781PHI 1557 ha glu 102 30.371 21.309 15.277 0.111 0.10731425E+02 1782PHI 1558 cb glu 102 29.720 23.321 14.995 0.056 0.11214994E+01 1783PHI 1559 hb2 glu 102 29.352 23.203 13.976 -0.017 -.23963782E+00 1784PHI 1560 hb3 glu 102 29.082 24.022 15.532 -0.017 -.33589902E+01 1785PHI 1561 cg glu 102 31.138 23.854 14.960 0.014 0.30702028E+01 1786PHI 1562 hg2 glu 102 31.521 23.849 15.980 -0.043 -.35972459E+01 1787PHI 1563 hg3 glu 102 31.733 23.178 14.346 -0.043 -.21785631E+01 1788PHI 1564 cd glu 102 31.226 25.259 14.395 0.805 -.77111954E-02 1789PHI 1565 oe1 glu 102 32.253 25.920 14.649 -0.819 -.28329067E+02 1790PHI 1566 oe2 glu 102 30.281 25.707 13.702 -0.819 -.22588720E+02 1791PHI 1567 c glu 102 29.834 22.121 17.196 0.537 0.13733846E+02 1792PHI 1568 o glu 102 29.040 22.782 17.879 -0.582 -.20569790E+02 1793PHI 1569 n leu 103 30.878 21.476 17.727 -0.416 0.13492661E+02 1794PHI 1570 h leu 103 31.460 20.899 17.137 0.272 0.35234501E+01 1795PHI 1571 ca leu 103 31.198 21.552 19.166 -0.052 0.93144331E+01 1796PHI 1572 ha leu 103 30.285 21.706 19.740 0.092 0.94585285E+01 1797PHI 1573 cb leu 103 31.860 20.250 19.638 -0.110 0.83507242E+01 1798PHI 1574 hb2 leu 103 31.148 19.469 19.372 0.046 0.12688198E+01 1799PHI 1575 hb3 leu 103 32.764 20.136 19.038 0.046 -.23736246E+01 1800PHI 1576 cg leu 103 32.217 20.132 21.131 0.353 0.59599032E+01 1801PHI 1577 hg leu 103 32.900 20.941 21.390 -0.036 0.51624932E+01 1802PHI 1578 cd1 leu 103 30.968 20.220 22.007 -0.412 -.11757318E+02 1803PHI 1579 hd11 leu 103 30.285 19.411 21.748 0.100 -.60671144E+01 1804PHI 1580 hd12 leu 103 31.253 20.134 23.055 0.100 0.14144436E+01 1805PHI 1581 hd13 leu 103 30.475 21.178 21.842 0.100 -.73122525E+01 1806PHI 1582 cd2 leu 103 32.914 18.817 21.390 -0.412 -.18209606E+02 1807PHI 1583 hd21 leu 103 33.827 18.766 20.797 0.100 -.11673878E+02 1808PHI 1584 hd22 leu 103 33.164 18.740 22.448 0.100 -.12316426E+02 1809PHI 1585 hd23 leu 103 32.255 17.995 21.112 0.100 -.42470922E+01 1810PHI 1586 c leu 103 32.130 22.743 19.394 0.597 0.98686447E+01 1811PHI 1587 o leu 103 33.311 22.660 19.071 -0.568 -.37596195E+02 1812PHI 1588 n leu 104 31.602 23.825 19.969 -0.416 0.49142523E+01 1813PHI 1589 h leu 104 30.620 23.806 20.202 0.272 0.18089500E+02 1814PHI 1590 ca leu 104 32.345 25.070 20.191 -0.052 0.88321817E+00 1815PHI 1591 ha leu 104 33.034 25.249 19.365 0.092 0.58029919E+01 1816PHI 1592 cb leu 104 31.368 26.250 20.279 -0.110 0.30236297E+01 1817PHI 1593 hb2 leu 104 30.855 26.066 21.222 0.046 0.65970263E+01 1818PHI 1594 hb3 leu 104 32.002 27.132 20.377 0.046 -.49450710E+00 1819PHI 1595 cg leu 104 30.334 26.485 19.172 0.353 0.30265987E+02 1820PHI 1596 hg leu 104 29.848 25.543 18.919 -0.036 0.11526619E+02 1821PHI 1597 cd1 leu 104 29.288 27.481 19.665 -0.412 -.40809689E+01 1822PHI 1598 hd11 leu 104 29.774 28.424 19.917 0.100 -.36655619E+01 1823PHI 1599 hd12 leu 104 28.550 27.652 18.881 0.100 -.18370260E+01 1824PHI 1600 hd13 leu 104 28.792 27.080 20.549 0.100 -.23556683E+01 1825PHI 1601 cd2 leu 104 30.994 27.002 17.927 -0.412 0.34158390E+01 1826PHI 1602 hd21 leu 104 31.727 26.276 17.575 0.100 -.24844546E+01 1827PHI 1603 hd22 leu 104 30.241 27.162 17.155 0.100 -.36479621E+01 1828PHI 1604 hd23 leu 104 31.495 27.945 18.145 0.100 -.47685656E+00 1829PHI 1605 c leu 104 33.282 25.122 21.396 0.597 0.29696884E+02 1830PHI 1606 o leu 104 34.344 25.737 21.328 -0.568 -.48829398E+01 1831PHI 1607 n lys 105 32.881 24.492 22.502 -0.348 0.95153399E+01 1832PHI 1608 h lys 105 31.996 24.001 22.462 0.275 0.69145908E+01 1833PHI 1609 ca lys 105 33.668 24.378 23.736 -0.240 0.23938148E+01 1834PHI 1610 ha lys 105 34.665 24.022 23.473 0.143 0.11480219E+02 1835PHI 1611 cb lys 105 33.825 25.754 24.432 -0.009 0.39462128E+01 1836PHI 1612 hb2 lys 105 34.495 25.629 25.283 0.036 0.73301692E+01 1837PHI 1613 hb3 lys 105 34.310 26.458 23.756 0.036 0.22989993E+01 1838PHI 1614 cg lys 105 32.495 26.365 24.910 0.019 0.92352867E+01 1839PHI 1615 hg2 lys 105 31.900 26.634 24.036 0.010 0.60218148E+01 1840PHI 1616 hg3 lys 105 31.942 25.628 25.492 0.010 0.45474458E+01 1841PHI 1617 cd lys 105 32.665 27.618 25.780 -0.048 0.10333336E+02 1842PHI 1618 hd2 lys 105 33.194 28.391 25.219 0.062 0.69550533E+01 1843PHI 1619 hd3 lys 105 31.668 27.985 26.030 0.062 0.91966858E+01 1844PHI 1620 ce lys 105 33.426 27.296 27.073 -0.014 0.11205681E+02 1845PHI 1621 he2 lys 105 33.108 26.308 27.420 0.114 0.11594798E+02 1846PHI 1622 he3 lys 105 34.497 27.233 26.863 0.114 0.64495044E+01 1847PHI 1623 nz lys 105 33.155 28.285 28.142 -0.385 0.18300367E+02 1848PHI 1624 hz1 lys 105 32.150 28.296 28.346 0.340 0.12363378E+02 1849PHI 1625 hz2 lys 105 33.610 27.992 28.997 0.340 0.26281580E+02 1850PHI 1626 hz3 lys 105 33.458 29.212 27.888 0.340 0.37708206E+02 1851PHI 1627 c lys 105 33.053 23.351 24.685 0.734 0.54943974E+02 1852PHI 1628 o lys 105 31.934 22.874 24.467 -0.589 -.21054771E+02 1853PHI 1629 n leu 106 33.770 23.117 25.779 -0.416 0.21382307E+02 1854PHI 1630 h leu 106 34.644 23.607 25.877 0.272 0.17888985E+02 1855PHI 1631 ca leu 106 33.287 22.438 26.974 -0.052 0.45869384E+01 1856PHI 1632 ha leu 106 32.250 22.144 26.835 0.092 -.23241160E+01 1857PHI 1633 cb leu 106 34.142 21.184 27.236 -0.110 0.20960681E+01 1858PHI 1634 hb2 leu 106 35.182 21.491 27.356 0.046 0.14628581E+01 1859PHI 1635 hb3 leu 106 33.817 20.729 28.174 0.046 0.91870558E+00 1860PHI 1636 cg leu 106 34.053 20.128 26.122 0.353 0.28736725E+01 1861PHI 1637 hg leu 106 34.312 20.581 25.166 -0.036 0.56310129E+01 1862PHI 1638 cd1 leu 106 35.036 18.987 26.374 -0.412 -.57813274E+02 1863PHI 1639 hd11 leu 106 34.752 18.442 27.272 0.100 -.23067705E+02 1864PHI 1640 hd12 leu 106 35.031 18.306 25.523 0.100 -.18373823E+02 1865PHI 1641 hd13 leu 106 36.042 19.387 26.494 0.100 -.11752230E+02 1866PHI 1642 cd2 leu 106 32.645 19.550 26.027 -0.412 -.60855050E+01 1867PHI 1643 hd21 leu 106 31.955 20.319 25.695 0.100 -.32393138E+01 1868PHI 1644 hd22 leu 106 32.624 18.755 25.295 0.100 -.38390682E+01 1869PHI 1645 hd23 leu 106 32.320 19.165 26.994 0.100 -.72233968E+01 1870PHI 1646 c leu 106 33.324 23.398 28.169 0.597 0.42250576E+02 1871PHI 1647 o leu 106 34.065 24.389 28.159 -0.568 -.73418541E+01 1872PHI 1648 n glu 107 32.521 23.081 29.178 -0.519 -.22836124E+02 1873PHI 1649 h glu 107 31.938 22.255 29.077 0.306 -.84229269E+01 1874PHI 1650 ca glu 107 32.446 23.696 30.512 -0.206 -.14002816E+02 1875PHI 1651 ha glu 107 33.397 24.158 30.768 0.140 0.37395935E+01 1876PHI 1652 cb glu 107 31.336 24.773 30.562 0.007 -.65694680E+01 1877PHI 1653 hb2 glu 107 30.376 24.306 30.400 -0.008 -.20824196E+01 1878PHI 1654 hb3 glu 107 31.323 25.228 31.553 -0.008 -.41194439E+01 1879PHI 1655 cg glu 107 31.495 25.887 29.518 0.068 0.17426470E+02 1880PHI 1656 hg2 glu 107 32.395 26.451 29.771 -0.055 0.77112532E+01 1881PHI 1657 hg3 glu 107 31.626 25.450 28.528 -0.055 0.14467863E+01 1882PHI 1658 cd glu 107 30.304 26.849 29.392 0.818 0.30481916E+02 1883PHI 1659 oe1 glu 107 29.171 26.543 29.823 -0.822 -.39928932E+02 1884PHI 1660 oe2 glu 107 30.476 27.923 28.751 -0.822 -.65696510E+02 1885PHI 1661 c glu 107 32.215 22.596 31.565 0.742 -.40575054E+02 1886PHI 1662 o glu 107 31.885 21.454 31.158 -0.793 -.61472530E+02 1887PHI 1663 oxt glu 107 32.432 22.900 32.753 -0.793 -.28794292E+02 1888 TOTAL PHISITE ENERGY (SUM (1/2)(Q)(PHI)): 0.857969E+04 1889 ASSIGNMENT 1890 Set the variable: energy = 0.85796894531250E+04 1891 1892 1893Main > print elec phinrg mol1 end ! compute and save to a user variable the 1894 1895 PRINT MODULE 1896 PRINTING ELECTROSTATICS 1897 Electrostatic Potential 1898 Atom Residue X Y Z Q Potential 1899 TOTAL PHISITE ENERGY (SUM (1/2)(Q)(PHI)): 0.857969E+04 1900 ASSIGNMENT 1901 Set the variable: phinrg = 0.85796894531250E+04 1902 1903 1904Main > ! phi energy 1905Main > assign e1 = $phinrg end ! assign the phi energy to a local variabl 1906 ASSIGNMENT 1907 Set the variable: e1 = 0.85796894531250E+04 1908Main > ! for later use 1909Main > 1910Main > ! 1911Main > ! Reference Runs (i.e. self energy): 1912Main > ! coarse grid 1913Main > ! molecule 1 1914Main > ! 1915Main > 1916Main > elec calc mol 1 1917Elec > pdie 2.00 ! internal dielectric=2 1918Elec > sdie 2.00 ! exterior dielectric=2. This is 1919Elec > ! the computation for the self 1920Elec > ! energy 1921Elec > temp 300.00 ! temperature in K 1922Elec > ions 0.10 ! ionic strength 1923Elec > bcfl 2 ! boundary condition - each atom 1924Elec > ! is a Debye-Huckel sphere 1925Elec > efld .00 ! external electric field 1926Elec > grid 1.50 ! grid spacing 1927Elec > dime 60 60 60 ! grid dimension 1928Elec > center ! center the grid on the molecule 1929Elec > maxit 200 ! maximum # of iteration for FDPBE 1930Elec > end 1931 ELECTROSTATIC MODULE 1932 GRID CONSTANTS 1933 Grid dimensioned to (same dime) : user values 1934 Grid dimensions (dime # # #) : 60, 60, 60 1935 Grid located by (gcen,gcor,cent,same orig,gori) : centering on atoms 1936 Grid origin : -22.065 A 1937 -29.091 A 1938 -27.672 A 1939 Grid spacing set to (same dime) : user values 1940 Grid spacing (grid #.#) : 1.500 A 1941 Do analytic potential calculation (no/analyt) : F 1942 DIELECTRIC MAP DEFINITIONS 1943 Use probe-accessible surface definition (newmap): F 1944 Utilize dielectric boundary smoothing (no/smooth) : T 1945 BOUNDARY CONDITION CONSTANTS 1946 Boundary condition flag (bcfl #) : 2 1947 - sum of atoms as independent DH spheres 1948 ENVIRONMENTAL CONSTANTS 1949 Interior dielectric constant (pdie #.#) : 2.000 1950 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 1951 Solvent dielectric constant (sdie #.#) : 2.000 1952 Solvent permittivity :0.1146E-05 e^2ps^2/amuA^3 1953 Temperature (temp #.#) : 300.000 K 1954 Ionic strength (ions #.#) : 0.100 mM 1955 Debye-Huckel parameter : 0.021 1/A 1956 ATOM SELECTION 1957 Number of atoms selected (mol#...) : 1663 1958 X-coordinate of the center of geometry : 23.685 A 1959 Y-coordinate of the center of geometry : 16.659 A 1960 Z-coordinate of the center of geometry : 18.078 A 1961 Net charge of the selected atoms : 0.991 e 1962 Effective radius of the selected atoms : 1.821 A 1963 ITERATION VALUES 1964 Maximum iterations (maxi #) : 200 1965 Convergence criteria (conv #.#) :0.1000E-05 1966 Linear equation solver flag (solv #) : 1 1967 - incomplete Cholesky preconditioned conjugate gradient 1968 PERFORMING SETUP AND CALCULATION 1969 ITERATION SUMMARY 1970 Iterations required : 64 1971 Norm of the constant vector :0.1353E+03 1972 Norm of the residual vector :0.9659E-04 1973 Convergence achieved :0.7136E-06 1974Main > 1975Main > print elec phizero mol1 end ! zero out the phisite accumulator 1976 1977 PRINT MODULE 1978 PRINTING ELECTROSTATICS 1979 1980 1981Main > print elec phisave mol1 end ! compute and store phi at atoms on grid 1982 1983 PRINT MODULE 1984 PRINTING ELECTROSTATICS 1985 1986 1987Main > 1988Main > ! 1989Main > ! fine grid 1990Main > ! molecule 1 1991Main > ! 1992Main > 1993Main > elec calc mol 1 1994Elec > pdie 2.00 ! internal dielectric=2 1995Elec > sdie 2.00 ! exterior dielectric=2. This is 1996Elec > ! the copmputation for the self 1997Elec > ! energy 1998Elec > temp 300.00 ! temperature in K 1999Elec > ions 0.10 ! ionic strength 2000Elec > bcfl 4 ! focusing - use the coarse grid to 2001Elec > ! set the boundary potential of this 2002Elec > ! focused grid. 2003Elec > efld .00 ! external electric field 2004Elec > grid 0.225 ! spacing for focused grid 2005Elec > dime 60 60 60 ! grid dimension 2006Elec > mcenter 2 2007Elec > maxit 200 ! maximum # of iteration for FDPBE 2008Elec > end 2009 ELECTROSTATIC MODULE 2010 GRID CONSTANTS 2011 Grid dimensioned to (same dime) : user values 2012 Grid dimensions (dime # # #) : 60, 60, 60 2013 Grid origin : 11.135 A 2014 10.927 A 2015 13.593 A 2016 Grid spacing set to (same dime) : user values 2017 Grid spacing (grid #.#) : 0.225 A 2018 Do analytic potential calculation (no/analyt) : F 2019 DIELECTRIC MAP DEFINITIONS 2020 Use probe-accessible surface definition (newmap): F 2021 Utilize dielectric boundary smoothing (no/smooth) : T 2022 BOUNDARY CONDITION CONSTANTS 2023 Boundary condition flag (bcfl #) : 4 2024 ENVIRONMENTAL CONSTANTS 2025 Interior dielectric constant (pdie #.#) : 2.000 2026 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 2027 Solvent dielectric constant (sdie #.#) : 2.000 2028 Solvent permittivity :0.1146E-05 e^2ps^2/amuA^3 2029 Temperature (temp #.#) : 300.000 K 2030 Ionic strength (ions #.#) : 0.100 mM 2031 Debye-Huckel parameter : 0.021 1/A 2032 ATOM SELECTION 2033 Number of atoms selected (mol#...) : 1663 2034 X-coordinate of the center of geometry : 23.685 A 2035 Y-coordinate of the center of geometry : 16.659 A 2036 Z-coordinate of the center of geometry : 18.078 A 2037 Net charge of the selected atoms : 0.991 e 2038 Effective radius of the selected atoms : 1.821 A 2039 ITERATION VALUES 2040 Maximum iterations (maxi #) : 200 2041 Convergence criteria (conv #.#) :0.1000E-05 2042 Linear equation solver flag (solv #) : 1 2043 - incomplete Cholesky preconditioned conjugate gradient 2044 PERFORMING SETUP AND CALCULATION 2045 ITERATION SUMMARY 2046 Iterations required : 64 2047 Norm of the constant vector :0.2637E+03 2048 Norm of the residual vector :0.1934E-03 2049 Convergence achieved :0.7335E-06 2050Main > 2051Main > print elec phisave mol1 end 2052 2053 PRINT MODULE 2054 PRINTING ELECTROSTATICS 2055 2056 2057Main > print elec phinrg mol1 end 2058 2059 PRINT MODULE 2060 PRINTING ELECTROSTATICS 2061 Electrostatic Potential 2062 Atom Residue X Y Z Q Potential 2063 TOTAL PHISITE ENERGY (SUM (1/2)(Q)(PHI)): 0.925276E+04 2064 ASSIGNMENT 2065 Set the variable: phinrg = 0.92527646484375E+04 2066 2067 2068Main > assign e2 = $phinrg end ! save the phi "self" energy for mol1 2069 ASSIGNMENT 2070 Set the variable: e2 = 0.92527646484375E+04 2071Main > 2072Main > ! 2073Main > ! Regular Runs: 2074Main > ! coarse grid 2075Main > ! molecule 2 2076Main > ! 2077Main > 2078Main > elec calc mol 2 2079Elec > pdie 2.00 ! internal dielectric=2 2080Elec > sdie 78.00 ! solvent dielectric=78 2081Elec > temp 300.00 ! temperature in K 2082Elec > ions 0.10 ! ionic strength 2083Elec > bcfl 2 ! boundary condition - each atom 2084Elec > ! is a Debye-Huckel sphere 2085Elec > efld .00 ! external electric field 2086Elec > grid 1.50 ! grid spacing 2087Elec > dime 60 60 60 ! grid dimension 2088Elec > center ! center the grid on the molecule 2089Elec > maxit 200 ! maximum # of iteration for FDPBE 2090Elec > end 2091 ELECTROSTATIC MODULE 2092 GRID CONSTANTS 2093 Grid dimensioned to (same dime) : user values 2094 Grid dimensions (dime # # #) : 60, 60, 60 2095 Grid located by (gcen,gcor,cent,same orig,gori) : centering on atoms 2096 Grid origin : -27.752 A 2097 -27.961 A 2098 -25.295 A 2099 Grid spacing set to (same dime) : user values 2100 Grid spacing (grid #.#) : 1.500 A 2101 Do analytic potential calculation (no/analyt) : F 2102 DIELECTRIC MAP DEFINITIONS 2103 Use probe-accessible surface definition (newmap): F 2104 Utilize dielectric boundary smoothing (no/smooth) : T 2105 BOUNDARY CONDITION CONSTANTS 2106 Boundary condition flag (bcfl #) : 2 2107 - sum of atoms as independent DH spheres 2108 ENVIRONMENTAL CONSTANTS 2109 Interior dielectric constant (pdie #.#) : 2.000 2110 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 2111 Solvent dielectric constant (sdie #.#) : 78.000 2112 Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3 2113 Temperature (temp #.#) : 300.000 K 2114 Ionic strength (ions #.#) : 0.100 mM 2115 Debye-Huckel parameter : 0.003 1/A 2116 ATOM SELECTION 2117 Number of atoms selected (mol#...) : 10 2118 X-coordinate of the center of geometry : 17.998 A 2119 Y-coordinate of the center of geometry : 17.789 A 2120 Z-coordinate of the center of geometry : 20.455 A 2121 Net charge of the selected atoms : 0.000 e 2122 Effective radius of the selected atoms : 1.821 A 2123 ITERATION VALUES 2124 Maximum iterations (maxi #) : 200 2125 Convergence criteria (conv #.#) :0.1000E-05 2126 Linear equation solver flag (solv #) : 1 2127 - incomplete Cholesky preconditioned conjugate gradient 2128 PERFORMING SETUP AND CALCULATION 2129 ITERATION SUMMARY 2130 Iterations required : 106 2131 Norm of the constant vector :0.8639E+00 2132 Norm of the residual vector :0.7607E-06 2133 Convergence achieved :0.8806E-06 2134Main > 2135Main > print elec phizero mol2 end ! zero out the phisite accumulator 2136 2137 PRINT MODULE 2138 PRINTING ELECTROSTATICS 2139 2140 2141Main > print elec phisave mol2 end ! compute and store phi at atoms on grid 2142 2143 PRINT MODULE 2144 PRINTING ELECTROSTATICS 2145 2146 2147Main > 2148Main > ! 2149Main > ! fine grid 2150Main > ! molecule 2 2151Main > ! 2152Main > 2153Main > elec calc mol 2 2154Elec > pdie 2.00 ! internal dielectric=2 2155Elec > sdie 78.00 ! solvent dielectric=78 2156Elec > temp 300.00 ! temperature in K 2157Elec > ions 0.10 ! ionic strength 2158Elec > bcfl 4 ! focusing - use the coarse grid to 2159Elec > ! set the boundary potential of this 2160Elec > ! focused grid. 2161Elec > efld .00 ! external electric field 2162Elec > grid 0.225 ! spacing for focused grid 2163Elec > dime 60 60 60 ! grid dimension 2164Elec > mcenter 2 2165Elec > maxit 200 ! maximum # of iteration for FDPBE 2166Elec > end 2167 ELECTROSTATIC MODULE 2168 GRID CONSTANTS 2169 Grid dimensioned to (same dime) : user values 2170 Grid dimensions (dime # # #) : 60, 60, 60 2171 Grid origin : 11.135 A 2172 10.927 A 2173 13.593 A 2174 Grid spacing set to (same dime) : user values 2175 Grid spacing (grid #.#) : 0.225 A 2176 Do analytic potential calculation (no/analyt) : F 2177 DIELECTRIC MAP DEFINITIONS 2178 Use probe-accessible surface definition (newmap): F 2179 Utilize dielectric boundary smoothing (no/smooth) : T 2180 BOUNDARY CONDITION CONSTANTS 2181 Boundary condition flag (bcfl #) : 4 2182 ENVIRONMENTAL CONSTANTS 2183 Interior dielectric constant (pdie #.#) : 2.000 2184 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 2185 Solvent dielectric constant (sdie #.#) : 78.000 2186 Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3 2187 Temperature (temp #.#) : 300.000 K 2188 Ionic strength (ions #.#) : 0.100 mM 2189 Debye-Huckel parameter : 0.003 1/A 2190 ATOM SELECTION 2191 Number of atoms selected (mol#...) : 10 2192 X-coordinate of the center of geometry : 17.998 A 2193 Y-coordinate of the center of geometry : 17.789 A 2194 Z-coordinate of the center of geometry : 20.455 A 2195 Net charge of the selected atoms : 0.000 e 2196 Effective radius of the selected atoms : 1.821 A 2197 ITERATION VALUES 2198 Maximum iterations (maxi #) : 200 2199 Convergence criteria (conv #.#) :0.1000E-05 2200 Linear equation solver flag (solv #) : 1 2201 - incomplete Cholesky preconditioned conjugate gradient 2202 PERFORMING SETUP AND CALCULATION 2203 ITERATION SUMMARY 2204 Iterations required : 75 2205 Norm of the constant vector :0.2501E+02 2206 Norm of the residual vector :0.2261E-04 2207 Convergence achieved :0.9038E-06 2208Main > 2209Main > print elec phisave mol2 end 2210 2211 PRINT MODULE 2212 PRINTING ELECTROSTATICS 2213 2214 2215Main > print elec phinrg mol2 end 2216 2217 PRINT MODULE 2218 PRINTING ELECTROSTATICS 2219 Electrostatic Potential 2220 Atom Residue X Y Z Q Potential 2221 TOTAL PHISITE ENERGY (SUM (1/2)(Q)(PHI)): 0.195320E+03 2222 ASSIGNMENT 2223 Set the variable: phinrg = 0.19531979370117E+03 2224 2225 2226Main > assign e3 = $phinrg end 2227 ASSIGNMENT 2228 Set the variable: e3 = 0.19531979370117E+03 2229Main > 2230Main > ! 2231Main > ! Reference Runs: 2232Main > ! coarse grid 2233Main > ! molecule 2 2234Main > ! 2235Main > 2236Main > elec calc mol 2 2237Elec > pdie 2.00 ! internal dielectric=2 2238Elec > sdie 2.00 ! exterior dielectric=2. This is 2239Elec > ! the copmputation for the self 2240Elec > ! energy 2241Elec > temp 300.00 ! temperature in K 2242Elec > ions 0.10 ! ionic strength 2243Elec > bcfl 2 ! boundary condition - each atom 2244Elec > ! is a Debye-Huckel sphere 2245Elec > efld .00 ! external electric field 2246Elec > grid 1.50 ! grid spacing 2247Elec > dime 60 60 60 ! grid dimension 2248Elec > center ! center the grid on the molecule 2249Elec > maxit 200 ! maximum # of iteration for FDPBE 2250Elec > end 2251 ELECTROSTATIC MODULE 2252 GRID CONSTANTS 2253 Grid dimensioned to (same dime) : user values 2254 Grid dimensions (dime # # #) : 60, 60, 60 2255 Grid located by (gcen,gcor,cent,same orig,gori) : centering on atoms 2256 Grid origin : -27.752 A 2257 -27.961 A 2258 -25.295 A 2259 Grid spacing set to (same dime) : user values 2260 Grid spacing (grid #.#) : 1.500 A 2261 Do analytic potential calculation (no/analyt) : F 2262 DIELECTRIC MAP DEFINITIONS 2263 Use probe-accessible surface definition (newmap): F 2264 Utilize dielectric boundary smoothing (no/smooth) : T 2265 BOUNDARY CONDITION CONSTANTS 2266 Boundary condition flag (bcfl #) : 2 2267 - sum of atoms as independent DH spheres 2268 ENVIRONMENTAL CONSTANTS 2269 Interior dielectric constant (pdie #.#) : 2.000 2270 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 2271 Solvent dielectric constant (sdie #.#) : 2.000 2272 Solvent permittivity :0.1146E-05 e^2ps^2/amuA^3 2273 Temperature (temp #.#) : 300.000 K 2274 Ionic strength (ions #.#) : 0.100 mM 2275 Debye-Huckel parameter : 0.021 1/A 2276 ATOM SELECTION 2277 Number of atoms selected (mol#...) : 10 2278 X-coordinate of the center of geometry : 17.998 A 2279 Y-coordinate of the center of geometry : 17.789 A 2280 Z-coordinate of the center of geometry : 20.455 A 2281 Net charge of the selected atoms : 0.000 e 2282 Effective radius of the selected atoms : 1.821 A 2283 ITERATION VALUES 2284 Maximum iterations (maxi #) : 200 2285 Convergence criteria (conv #.#) :0.1000E-05 2286 Linear equation solver flag (solv #) : 1 2287 - incomplete Cholesky preconditioned conjugate gradient 2288 PERFORMING SETUP AND CALCULATION 2289 ITERATION SUMMARY 2290 Iterations required : 78 2291 Norm of the constant vector :0.7749E+00 2292 Norm of the residual vector :0.6787E-06 2293 Convergence achieved :0.8759E-06 2294Main > 2295Main > print elec phizero mol2 end ! zero out the phisite accumulator 2296 2297 PRINT MODULE 2298 PRINTING ELECTROSTATICS 2299 2300 2301Main > print elec phisave mol2 end ! compute and store phi at atoms on grid 2302 2303 PRINT MODULE 2304 PRINTING ELECTROSTATICS 2305 2306 2307Main > 2308Main > ! 2309Main > ! fine grid 2310Main > ! molecule 2 2311Main > ! 2312Main > 2313Main > elec calc mol 2 2314Elec > pdie 2.00 ! internal dielectric=2 2315Elec > sdie 2.00 ! exterior dielectric=2. This is 2316Elec > ! the copmputation for the self 2317Elec > ! energy 2318Elec > temp 300.00 ! temperature in K 2319Elec > ions 0.10 ! ionic strength 2320Elec > bcfl 4 ! focusing - use the coarse grid to 2321Elec > ! set the boundary potential of this 2322Elec > ! focused grid. 2323Elec > efld .00 ! external electric field 2324Elec > grid 0.225 ! spacing for focused grid 2325Elec > dime 60 60 60 ! grid dimension 2326Elec > mcenter 2 2327Elec > maxit 200 ! maximum # of iteration for FDPBE 2328Elec > end 2329 ELECTROSTATIC MODULE 2330 GRID CONSTANTS 2331 Grid dimensioned to (same dime) : user values 2332 Grid dimensions (dime # # #) : 60, 60, 60 2333 Grid origin : 11.135 A 2334 10.927 A 2335 13.593 A 2336 Grid spacing set to (same dime) : user values 2337 Grid spacing (grid #.#) : 0.225 A 2338 Do analytic potential calculation (no/analyt) : F 2339 DIELECTRIC MAP DEFINITIONS 2340 Use probe-accessible surface definition (newmap): F 2341 Utilize dielectric boundary smoothing (no/smooth) : T 2342 BOUNDARY CONDITION CONSTANTS 2343 Boundary condition flag (bcfl #) : 4 2344 ENVIRONMENTAL CONSTANTS 2345 Interior dielectric constant (pdie #.#) : 2.000 2346 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 2347 Solvent dielectric constant (sdie #.#) : 2.000 2348 Solvent permittivity :0.1146E-05 e^2ps^2/amuA^3 2349 Temperature (temp #.#) : 300.000 K 2350 Ionic strength (ions #.#) : 0.100 mM 2351 Debye-Huckel parameter : 0.021 1/A 2352 ATOM SELECTION 2353 Number of atoms selected (mol#...) : 10 2354 X-coordinate of the center of geometry : 17.998 A 2355 Y-coordinate of the center of geometry : 17.789 A 2356 Z-coordinate of the center of geometry : 20.455 A 2357 Net charge of the selected atoms : 0.000 e 2358 Effective radius of the selected atoms : 1.821 A 2359 ITERATION VALUES 2360 Maximum iterations (maxi #) : 200 2361 Convergence criteria (conv #.#) :0.1000E-05 2362 Linear equation solver flag (solv #) : 1 2363 - incomplete Cholesky preconditioned conjugate gradient 2364 PERFORMING SETUP AND CALCULATION 2365 ITERATION SUMMARY 2366 Iterations required : 72 2367 Norm of the constant vector :0.1883E+02 2368 Norm of the residual vector :0.1551E-04 2369 Convergence achieved :0.8239E-06 2370Main > 2371Main > print elec phisave mol2 end 2372 2373 PRINT MODULE 2374 PRINTING ELECTROSTATICS 2375 2376 2377Main > print elec phinrg mol2 end 2378 2379 PRINT MODULE 2380 PRINTING ELECTROSTATICS 2381 Electrostatic Potential 2382 Atom Residue X Y Z Q Potential 2383 TOTAL PHISITE ENERGY (SUM (1/2)(Q)(PHI)): 0.200495E+03 2384 ASSIGNMENT 2385 Set the variable: phinrg = 0.20049519348145E+03 2386 2387 2388Main > assign e4 = $phinrg end 2389 ASSIGNMENT 2390 Set the variable: e4 = 0.20049519348145E+03 2391Main > 2392Main > ! 2393Main > ! Regular Runs: 2394Main > ! coarse grid 2395Main > ! molecule complex 2396Main > ! 2397Main > 2398Main > elec calc all 2399Elec > pdie 2.00 ! internal dielectric=2 2400Elec > sdie 78.00 ! solvent dielectric=78 2401Elec > temp 300.00 ! temperature in K 2402Elec > ions 0.10 ! ionic strength 2403Elec > bcfl 2 ! boundary condition - each atom 2404Elec > ! is a Debye-Huckel sphere 2405Elec > efld .00 ! external electric field 2406Elec > grid 1.50 ! grid spacing 2407Elec > dime 60 60 60 ! grid dimension 2408Elec > center ! center the grid on the molecule 2409Elec > maxit 200 ! maximum # of iteration for FDPBE 2410Elec > end 2411 ELECTROSTATIC MODULE 2412 GRID CONSTANTS 2413 Grid dimensioned to (same dime) : user values 2414 Grid dimensions (dime # # #) : 60, 60, 60 2415 Grid located by (gcen,gcor,cent,same orig,gori) : centering on atoms 2416 Grid origin : -22.099 A 2417 -29.084 A 2418 -27.658 A 2419 Grid spacing set to (same dime) : user values 2420 Grid spacing (grid #.#) : 1.500 A 2421 Do analytic potential calculation (no/analyt) : F 2422 DIELECTRIC MAP DEFINITIONS 2423 Use probe-accessible surface definition (newmap): F 2424 Utilize dielectric boundary smoothing (no/smooth) : T 2425 BOUNDARY CONDITION CONSTANTS 2426 Boundary condition flag (bcfl #) : 2 2427 - sum of atoms as independent DH spheres 2428 ENVIRONMENTAL CONSTANTS 2429 Interior dielectric constant (pdie #.#) : 2.000 2430 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 2431 Solvent dielectric constant (sdie #.#) : 78.000 2432 Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3 2433 Temperature (temp #.#) : 300.000 K 2434 Ionic strength (ions #.#) : 0.100 mM 2435 Debye-Huckel parameter : 0.003 1/A 2436 ATOM SELECTION 2437 Number of atoms selected (mol#...) : 1673 2438 X-coordinate of the center of geometry : 23.651 A 2439 Y-coordinate of the center of geometry : 16.666 A 2440 Z-coordinate of the center of geometry : 18.092 A 2441 Net charge of the selected atoms : 0.991 e 2442 Effective radius of the selected atoms : 1.821 A 2443 ITERATION VALUES 2444 Maximum iterations (maxi #) : 200 2445 Convergence criteria (conv #.#) :0.1000E-05 2446 Linear equation solver flag (solv #) : 1 2447 - incomplete Cholesky preconditioned conjugate gradient 2448 PERFORMING SETUP AND CALCULATION 2449 ITERATION SUMMARY 2450 Iterations required : 93 2451 Norm of the constant vector :0.1508E+03 2452 Norm of the residual vector :0.1334E-03 2453 Convergence achieved :0.8845E-06 2454Main > 2455Main > print elec phizero all end ! zero out the phisite accumulator 2456 2457 PRINT MODULE 2458 PRINTING ELECTROSTATICS 2459 2460 2461Main > print elec phisave all end ! compute and store phi at atoms on grid 2462 2463 PRINT MODULE 2464 PRINTING ELECTROSTATICS 2465 2466 2467Main > 2468Main > ! 2469Main > ! fine grid 2470Main > ! molecule complex 2471Main > ! 2472Main > 2473Main > elec calc all 2474Elec > pdie 2.00 ! internal dielectric=2 2475Elec > sdie 78.00 ! solvent dielectric=78 2476Elec > temp 300.00 ! temperature in K 2477Elec > ions 0.10 ! ionic strength 2478Elec > bcfl 4 ! focusing - use the coarse grid to 2479Elec > ! set the boundary potential of this 2480Elec > ! focused grid. 2481Elec > efld .00 ! external electric field 2482Elec > grid 0.225 ! spacing for focused grid 2483Elec > dime 60 60 60 ! grid dimension 2484Elec > mcenter 2 2485Elec > maxit 200 ! maximum # of iteration for FDPBE 2486Elec > end 2487 ELECTROSTATIC MODULE 2488 GRID CONSTANTS 2489 Grid dimensioned to (same dime) : user values 2490 Grid dimensions (dime # # #) : 60, 60, 60 2491 Grid origin : 11.135 A 2492 10.927 A 2493 13.593 A 2494 Grid spacing set to (same dime) : user values 2495 Grid spacing (grid #.#) : 0.225 A 2496 Do analytic potential calculation (no/analyt) : F 2497 DIELECTRIC MAP DEFINITIONS 2498 Use probe-accessible surface definition (newmap): F 2499 Utilize dielectric boundary smoothing (no/smooth) : T 2500 BOUNDARY CONDITION CONSTANTS 2501 Boundary condition flag (bcfl #) : 4 2502 ENVIRONMENTAL CONSTANTS 2503 Interior dielectric constant (pdie #.#) : 2.000 2504 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 2505 Solvent dielectric constant (sdie #.#) : 78.000 2506 Solvent permittivity :0.4468E-04 e^2ps^2/amuA^3 2507 Temperature (temp #.#) : 300.000 K 2508 Ionic strength (ions #.#) : 0.100 mM 2509 Debye-Huckel parameter : 0.003 1/A 2510 ATOM SELECTION 2511 Number of atoms selected (mol#...) : 1673 2512 X-coordinate of the center of geometry : 23.651 A 2513 Y-coordinate of the center of geometry : 16.666 A 2514 Z-coordinate of the center of geometry : 18.092 A 2515 Net charge of the selected atoms : 0.991 e 2516 Effective radius of the selected atoms : 1.821 A 2517 ITERATION VALUES 2518 Maximum iterations (maxi #) : 200 2519 Convergence criteria (conv #.#) :0.1000E-05 2520 Linear equation solver flag (solv #) : 1 2521 - incomplete Cholesky preconditioned conjugate gradient 2522 PERFORMING SETUP AND CALCULATION 2523 ITERATION SUMMARY 2524 Iterations required : 94 2525 Norm of the constant vector :0.3418E+03 2526 Norm of the residual vector :0.3413E-03 2527 Convergence achieved :0.9984E-06 2528Main > 2529Main > print elec phisave all end 2530 2531 PRINT MODULE 2532 PRINTING ELECTROSTATICS 2533 2534 2535Main > print elec phinrg all end 2536 2537 PRINT MODULE 2538 PRINTING ELECTROSTATICS 2539 Electrostatic Potential 2540 Atom Residue X Y Z Q Potential 2541 TOTAL PHISITE ENERGY (SUM (1/2)(Q)(PHI)): 0.878308E+04 2542 ASSIGNMENT 2543 Set the variable: phinrg = 0.87830791015625E+04 2544 2545 2546Main > assign e5 = $phinrg end 2547 ASSIGNMENT 2548 Set the variable: e5 = 0.87830791015625E+04 2549Main > 2550Main > ! 2551Main > ! Reference Runs: 2552Main > ! coarse grid 2553Main > ! molecule complex 2554Main > ! 2555Main > 2556Main > elec calc all 2557Elec > pdie 2.00 ! internal dielectric=2 2558Elec > sdie 2.00 ! exterior dielectric=2. This is 2559Elec > ! the copmputation for the self 2560Elec > ! energy 2561Elec > temp 300.00 ! temperature in K 2562Elec > ions 0.10 ! ionic strength 2563Elec > bcfl 2 ! boundary condition - each atom 2564Elec > ! is a Debye-Huckel sphere 2565Elec > efld .00 ! external electric field 2566Elec > grid 1.50 ! grid spacing 2567Elec > dime 60 60 60 ! grid dimension 2568Elec > center ! center the grid on the molecule 2569Elec > maxit 200 ! maximum # of iteration for FDPBE 2570Elec > end 2571 ELECTROSTATIC MODULE 2572 GRID CONSTANTS 2573 Grid dimensioned to (same dime) : user values 2574 Grid dimensions (dime # # #) : 60, 60, 60 2575 Grid located by (gcen,gcor,cent,same orig,gori) : centering on atoms 2576 Grid origin : -22.099 A 2577 -29.084 A 2578 -27.658 A 2579 Grid spacing set to (same dime) : user values 2580 Grid spacing (grid #.#) : 1.500 A 2581 Do analytic potential calculation (no/analyt) : F 2582 DIELECTRIC MAP DEFINITIONS 2583 Use probe-accessible surface definition (newmap): F 2584 Utilize dielectric boundary smoothing (no/smooth) : T 2585 BOUNDARY CONDITION CONSTANTS 2586 Boundary condition flag (bcfl #) : 2 2587 - sum of atoms as independent DH spheres 2588 ENVIRONMENTAL CONSTANTS 2589 Interior dielectric constant (pdie #.#) : 2.000 2590 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 2591 Solvent dielectric constant (sdie #.#) : 2.000 2592 Solvent permittivity :0.1146E-05 e^2ps^2/amuA^3 2593 Temperature (temp #.#) : 300.000 K 2594 Ionic strength (ions #.#) : 0.100 mM 2595 Debye-Huckel parameter : 0.021 1/A 2596 ATOM SELECTION 2597 Number of atoms selected (mol#...) : 1673 2598 X-coordinate of the center of geometry : 23.651 A 2599 Y-coordinate of the center of geometry : 16.666 A 2600 Z-coordinate of the center of geometry : 18.092 A 2601 Net charge of the selected atoms : 0.991 e 2602 Effective radius of the selected atoms : 1.821 A 2603 ITERATION VALUES 2604 Maximum iterations (maxi #) : 200 2605 Convergence criteria (conv #.#) :0.1000E-05 2606 Linear equation solver flag (solv #) : 1 2607 - incomplete Cholesky preconditioned conjugate gradient 2608 PERFORMING SETUP AND CALCULATION 2609 ITERATION SUMMARY 2610 Iterations required : 64 2611 Norm of the constant vector :0.1361E+03 2612 Norm of the residual vector :0.1057E-03 2613 Convergence achieved :0.7765E-06 2614Main > 2615Main > print elec phizero all end ! zero out the phisite accumulator 2616 2617 PRINT MODULE 2618 PRINTING ELECTROSTATICS 2619 2620 2621Main > print elec phisave all end ! compute and store phi at atoms on grid 2622 2623 PRINT MODULE 2624 PRINTING ELECTROSTATICS 2625 2626 2627Main > 2628Main > ! 2629Main > ! fine grid 2630Main > ! molecule complex 2631Main > ! 2632Main > 2633Main > elec calc all 2634Elec > pdie 2.00 ! internal dielectric=2 2635Elec > sdie 2.00 ! exterior dielectric=2. This is 2636Elec > ! the copmputation for the self 2637Elec > ! energy 2638Elec > temp 300.00 ! temperature in K 2639Elec > ions 0.10 ! ionic strength 2640Elec > bcfl 4 ! focusing - use the coarse grid to 2641Elec > ! set the boundary potential of this 2642Elec > ! focused grid. 2643Elec > efld .00 ! external electric field 2644Elec > grid 0.225 ! spacing for focused grid 2645Elec > dime 60 60 60 ! grid dimension 2646Elec > mcenter 2 2647Elec > maxit 200 ! maximum # of iteration for FDPBE 2648Elec > end 2649 ELECTROSTATIC MODULE 2650 GRID CONSTANTS 2651 Grid dimensioned to (same dime) : user values 2652 Grid dimensions (dime # # #) : 60, 60, 60 2653 Grid origin : 11.135 A 2654 10.927 A 2655 13.593 A 2656 Grid spacing set to (same dime) : user values 2657 Grid spacing (grid #.#) : 0.225 A 2658 Do analytic potential calculation (no/analyt) : F 2659 DIELECTRIC MAP DEFINITIONS 2660 Use probe-accessible surface definition (newmap): F 2661 Utilize dielectric boundary smoothing (no/smooth) : T 2662 BOUNDARY CONDITION CONSTANTS 2663 Boundary condition flag (bcfl #) : 4 2664 ENVIRONMENTAL CONSTANTS 2665 Interior dielectric constant (pdie #.#) : 2.000 2666 Interior permittivity :0.1146E-05 e^2ps^2/amuA^3 2667 Solvent dielectric constant (sdie #.#) : 2.000 2668 Solvent permittivity :0.1146E-05 e^2ps^2/amuA^3 2669 Temperature (temp #.#) : 300.000 K 2670 Ionic strength (ions #.#) : 0.100 mM 2671 Debye-Huckel parameter : 0.021 1/A 2672 ATOM SELECTION 2673 Number of atoms selected (mol#...) : 1673 2674 X-coordinate of the center of geometry : 23.651 A 2675 Y-coordinate of the center of geometry : 16.666 A 2676 Z-coordinate of the center of geometry : 18.092 A 2677 Net charge of the selected atoms : 0.991 e 2678 Effective radius of the selected atoms : 1.821 A 2679 ITERATION VALUES 2680 Maximum iterations (maxi #) : 200 2681 Convergence criteria (conv #.#) :0.1000E-05 2682 Linear equation solver flag (solv #) : 1 2683 - incomplete Cholesky preconditioned conjugate gradient 2684 PERFORMING SETUP AND CALCULATION 2685 ITERATION SUMMARY 2686 Iterations required : 64 2687 Norm of the constant vector :0.2749E+03 2688 Norm of the residual vector :0.2110E-03 2689 Convergence achieved :0.7673E-06 2690Main > 2691Main > print elec phisave all end 2692 2693 PRINT MODULE 2694 PRINTING ELECTROSTATICS 2695 2696 2697Main > print elec phinrg all end 2698 2699 PRINT MODULE 2700 PRINTING ELECTROSTATICS 2701 Electrostatic Potential 2702 Atom Residue X Y Z Q Potential 2703 TOTAL PHISITE ENERGY (SUM (1/2)(Q)(PHI)): 0.945676E+04 2704 ASSIGNMENT 2705 Set the variable: phinrg = 0.94567646484375E+04 2706 2707 2708Main > assign e6 = $phinrg end 2709 ASSIGNMENT 2710 Set the variable: e6 = 0.94567646484375E+04 2711Main > 2712Main > print mcou 1 2 end ! print the electrostatic interaction 2713 2714 PRINT MODULE 2715 PRINTING MOLECULE-MOLECULE COULOMBIC INTERACTION 2716 Mols, energy (kcal/mole): 1 2 -.360728E+01 2717 ASSIGNMENT 2718 Set the variable: mcou = -.36072750091553E+01 2719 2720 2721Main > ! between mol1 and mol2 2722Main > assign ecoul12 = $mcou end 2723 ASSIGNMENT 2724 Set the variable: ecoul12 = -.36072750091553E+01 2725Main > 2726Main > ! 2727Main > ! Now compute the solvation energies of mol1, mol2, the mol1-mol2 2728Main > ! complex and the coulombic interaction metween mol1 and mol2. The 2729Main > ! binding energy is then: esolv12 - (esolv1 + esolv2) + ecoul12. 2730Main > 2731Main > assign 2732Assign > esolv1 = $e1 $e2 - 2733Eval > end 2734 ASSIGNMENT 2735 Set the variable: esolv1 = -.67307519531250E+03 2736Main > assign 2737Assign > esolv2 = $e3 $e4 - 2738Eval > end 2739 ASSIGNMENT 2740 Set the variable: esolv2 = -.51753997802734E+01 2741Main > assign 2742Assign > esolv12 = $e5 $e6 - 2743Eval > end 2744 ASSIGNMENT 2745 Set the variable: esolv12 = -.67368554687500E+03 2746Main > assign 2747Assign > ebind = $esolv12 2748Eval > $esolv1 - 2749Eval > $esolv2 - 2750Eval > $ecoul12 + 2751Eval > end 2752 ASSIGNMENT 2753 Set the variable: ebind = 0.95777320861816E+00 2754Main > 2755Main > stop 2756 UHBD termination 2757 date/time : 26-Jan-2002 19:31:28 CST 2758 total CPU seconds : 299.819 2759 total usr/sys CPU seconds : 297.987/ 1.832 2760 2761 2762