/dports/science/gromacs/gromacs-2021.4/src/testutils/simulationdatabase/ |
H A D | villin.g96 | 88 6 HIS N 84 -0.310108428 0.195111948 -0.354637165 89 6 HIS HN 85 -0.336285534 0.217971282 -0.448386570 90 6 HIS CA 86 -0.375597220 0.080377213 -0.292711542 91 6 HIS HA 87 -0.410209177 0.110315386 -0.194639473 92 6 HIS CB 88 -0.497303476 0.032494408 -0.374955423 93 6 HIS HB1 89 -0.464882194 0.002716760 -0.476840358 94 6 HIS HB2 90 -0.543867583 -0.055547418 -0.325708936 95 6 HIS ND1 91 -0.667001817 0.183465672 -0.274071396 96 6 HIS CG 92 -0.604075935 0.136495007 -0.387727095 97 6 HIS CE1 93 -0.755666581 0.270458990 -0.317176109 [all …]
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H A D | villin.top | 117 ; residue 6 HIS rtp HSE q 0.0 121 87 HB 6 HIS HA 87 0.09 1.008 ; qtot 0 124 90 HA 6 HIS HB2 90 0.09 1.008 ; qtot 0.1 128 94 HR1 6 HIS HE1 94 0.13 1.008 ; qtot 0 132 98 HR3 6 HIS HD2 98 0.09 1.008 ; qtot 0 134 100 O 6 HIS O 100 -0.51 15.999 ; qtot 0 223 ; residue 13 HIS rtp HSE q 0.0 227 186 HB 13 HIS HA 186 0.09 1.008 ; qtot -2 234 193 HR1 13 HIS HE1 193 0.13 1.008 ; qtot -2 238 197 HR3 13 HIS HD2 197 0.09 1.008 ; qtot -2 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/tests/complete-test/ |
H A D | test-output-1A1P-assign-only-correct.pqr | 144 ATOM 124 N HIS 9 2.991 -4.504 -0.417 -0.4157 1.8240 145 ATOM 125 CA HIS 9 1.658 -3.840 -0.391 0.0188 1.9080 146 ATOM 126 C HIS 9 0.685 -4.680 0.441 0.5973 1.9080 147 ATOM 127 O HIS 9 1.058 -5.678 1.025 -0.5679 1.6612 148 ATOM 128 CB HIS 9 1.209 -3.784 -1.852 -0.0462 1.9080 149 ATOM 129 CG HIS 9 1.683 -2.500 -2.476 -0.0266 1.9080 150 ATOM 130 ND1 HIS 9 0.803 -1.567 -3.004 -0.3811 1.8240 151 ATOM 131 CD2 HIS 9 2.939 -1.978 -2.661 0.1292 1.9080 152 ATOM 132 CE1 HIS 9 1.535 -0.541 -3.477 0.2057 1.9080 153 ATOM 133 NE2 HIS 9 2.843 -0.741 -3.294 -0.5727 1.8240 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/tests/pdb2pka-test/1a1p/ |
H A D | test-output-correct.pqr | 150 ATOM 123 N HIS 9 2.991 -4.504 -0.417 -0.4000 1.5000 151 ATOM 124 CA HIS 9 1.658 -3.840 -0.391 -0.0000 2.0000 152 ATOM 125 C HIS 9 0.685 -4.680 0.441 0.5500 1.7000 153 ATOM 126 O HIS 9 1.058 -5.678 1.025 -0.5500 1.4000 154 ATOM 127 CB HIS 9 1.209 -3.784 -1.852 0.1250 2.0000 155 ATOM 128 CG HIS 9 1.683 -2.500 -2.476 0.1550 1.7000 156 ATOM 129 ND1 HIS 9 3.028 -2.173 -2.560 -0.5600 1.5000 157 ATOM 130 CD2 HIS 9 1.006 -1.455 -3.053 -0.1250 1.7000 158 ATOM 131 CE1 HIS 9 3.117 -0.975 -3.168 0.1550 1.7000 159 ATOM 132 NE2 HIS 9 1.913 -0.492 -3.489 -0.4000 1.5000 [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/qhop/ |
H A D | qhop.par | 92 HIS ND1 1 HIS ND1 2 99 HIS ND1 1 HIS NE2 3 106 HIS NE2 2 HIS NE2 3 113 HIS NE2 2 HIS ND1 2 120 HIS NE2 1 HIS NE2 3 155 H2O OW 1 HIS ND1 2 162 H2O OW 1 HIS NE2 3
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/qhop/ |
H A D | qhop.par | 92 HIS ND1 1 HIS ND1 2 99 HIS ND1 1 HIS NE2 3 106 HIS NE2 2 HIS NE2 3 113 HIS NE2 2 HIS ND1 2 120 HIS NE2 1 HIS NE2 3 155 H2O OW 1 HIS ND1 2 162 H2O OW 1 HIS NE2 3
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/dports/lang/awka/awka-0.7.5/test/ |
H A D | pdb_find_salt.in | 29 ATOM 255 N HIS 57 12.500 15.948 36.105 1.00 9.33 31 ATOM 256 CA HIS 57 13.094 14.765 35.422 1.00 11.08 33 ATOM 257 C HIS 57 13.783 13.803 36.343 1.00 12.66 35 ATOM 258 O HIS 57 14.216 12.700 35.923 1.00 11.96 37 ATOM 259 CB HIS 57 13.942 15.239 34.243 1.00 8.42 39 ATOM 260 CG HIS 57 15.284 15.755 34.694 1.00 8.61 41 ATOM 261 ND1 HIS 57 15.606 17.083 34.819 1.00 11.57 43 ATOM 262 CD2 HIS 57 16.430 15.074 34.917 1.00 9.74 45 ATOM 263 CE1 HIS 57 16.877 17.202 35.137 1.00 7.23 47 ATOM 264 NE2 HIS 57 17.393 15.993 35.176 1.00 11.29
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/dports/biology/ncbi-toolkit/ncbi/data/ |
H A D | ContactPotential | 4 …ASN ASP CYS GLN GLU GLY HIS ILE … 13 HIS 0.078783090 -0.11051116 0.14081036 0.27024443 0.18745366 -0.246880075 -0.071869544 -0.12657… 28 …SN ASP CYS GLN GLU GLY HIS ILE … 37 HIS 0.051631079 0.01316795 0.21946601 1.29865825 0.420757805 -0.3743985656 0.166239330 -0.076… 52 … ASN ASP CYS GLN GLU GLY HIS ILE … 61 HIS -0.222824288 -0.254670915 0.32520740 0.18881751 0.08462875 0.31069963 0.61629923 -0.025824… 76 …SN ASP CYS GLN GLU GLY HIS ILE … 85 HIS 0.045891101 0.2573032139 0.196159202 0.26643901 -0.3216297632 -0.055719622 0.42854816 -0.2… 100 …SN ASP CYS GLN GLU GLY HIS ILE … 109 HIS -0.132221152 0.23777766 0.038603029 0.12311768 0.3996396308 0.03382194 0.180345561 0.143… [all …]
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/dports/biology/ncbi-cxx-toolkit/ncbi_cxx--25_2_0/src/app/cn3d/data/ |
H A D | ContactPotential | 4 …ASN ASP CYS GLN GLU GLY HIS ILE … 13 HIS 0.078783090 -0.11051116 0.14081036 0.27024443 0.18745366 -0.246880075 -0.071869544 -0.12657… 28 …SN ASP CYS GLN GLU GLY HIS ILE … 37 HIS 0.051631079 0.01316795 0.21946601 1.29865825 0.420757805 -0.3743985656 0.166239330 -0.076… 52 … ASN ASP CYS GLN GLU GLY HIS ILE … 61 HIS -0.222824288 -0.254670915 0.32520740 0.18881751 0.08462875 0.31069963 0.61629923 -0.025824… 76 …SN ASP CYS GLN GLU GLY HIS ILE … 85 HIS 0.045891101 0.2573032139 0.196159202 0.26643901 -0.3216297632 -0.055719622 0.42854816 -0.2… 100 …SN ASP CYS GLN GLU GLY HIS ILE … 109 HIS -0.132221152 0.23777766 0.038603029 0.12311768 0.3996396308 0.03382194 0.180345561 0.143… [all …]
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/dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxpreprocess/tests/ |
H A D | fragment1.g96 | 82 8 HIS N 78 3.802000046 1.536000013 0.108999997 83 8 HIS H 79 3.806999922 1.437000036 0.093999997 84 8 HIS CA 80 3.667999983 1.590000033 0.108000003 85 8 HIS HA 81 3.665999889 1.636999965 0.020000000 86 8 HIS CB 82 3.562999964 1.480000019 0.104000002 87 8 HIS HB1 83 3.608999968 1.391999960 0.093000002 88 8 HIS HB2 84 3.512000084 1.480000019 0.189999998 89 8 HIS CG 85 3.466000080 1.498000026 -0.009000000 90 8 HIS ND1 86 3.397000074 1.618999958 -0.015000000 91 8 HIS CD2 87 3.443000078 1.425999999 -0.125000000 [all …]
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H A D | fragment1.gro | 80 8HIS N 78 3.802 1.536 0.109 81 8HIS H 79 3.807 1.437 0.094 82 8HIS CA 80 3.668 1.590 0.108 83 8HIS HA 81 3.666 1.637 0.020 84 8HIS CB 82 3.563 1.480 0.104 85 8HIS HB1 83 3.609 1.392 0.093 86 8HIS HB2 84 3.512 1.480 0.190 87 8HIS CG 85 3.466 1.498 -0.009 88 8HIS ND1 86 3.397 1.619 -0.015 89 8HIS CD2 87 3.443 1.426 -0.125 [all …]
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/dports/biology/biosig/biosig-2.3.3/biosig4matlab/t250_ArtifactPreProcessingQualityControl/ |
H A D | hist2res.m | 56 HIS = H.HIS; variable 59 HIS.N = sumskipnan(HIS.H); 60 for k = 1:size(HIS.H,2); 61 t = HIS.X(:,min(k,size(HIS.X,2))); 62 HIS.H(xor(t<=min(TH(k,:)), t>=max(TH(k,:))),k) = 0; 64 Nnew = sumskipnan(HIS.H); 65 R.ratio_lost = 1-Nnew./HIS.N; 66 HIS.N = Nnew; 70 %t = HIS.X; 74 HIS.X = [ones(size(HIS.X,1),1),repmat(HIS.X,1,size(HIS.H,2)./size(HIS.X,2))]*H.Calib; [all …]
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/dports/science/tinker/tinker/example/ |
H A D | photo.seq | 2 C 16 GLY LEU SER MET GLY GLU VAL LEU HIS PRO ALA THR VAL LYS ALA 7 C 91 HIS ASP GLU ASN ASN LEU ALA SER GLU ALA LYS TYR PRO TYR VAL 9 C 121 TRP THR GLN HIS VAL ALA GLN THR GLY VAL THR CYS TYR THR CYS 10 C 136 HIS ARG GLY THR PRO LEU PRO PRO TYR VAL ARG TYR LEU GLU PRO 11 C 151 THR LEU PRO LEU ASN ASN ARG GLU THR PRO THR HIS VAL GLU ARG 17 C 241 GLY THR ASN CYS THR PHE CYS HIS ASN ALA GLN THR PHE GLU SER 21 C 301 PRO GLN ALA ASP CYS ARG THR CYS HIS GLN GLY VAL THR LYS PRO 32 L 106 GLU ILE SER ARG LYS LEU GLY ILE GLY TRP HIS VAL PRO LEU ALA 34 L 136 PRO LEU LEU LEU GLY SER TRP GLY HIS ALA PHE PRO TYR GLY ILE 36 L 166 ASN TRP HIS TYR ASN PRO GLY HIS MET SER SER VAL SER PHE LEU [all …]
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/dports/science/dakota/dakota-6.13.0-release-public.src-UI/packages/external/acro/packages/pebbl/etc/qss/data/ |
H A D | 1bbz.boltz.outall.test.1 | 24 # 17 : 205-212 : HIS 42 # 17 : 178-185 : HIS 60 # 17 : 177-184 : HIS 78 # 17 : 182-189 : HIS 96 # 17 : 195-202 : HIS 114 # 17 : 195-202 : HIS 132 # 17 : 189-197 : HIS 150 # 17 : 195-202 : HIS 168 # 17 : 228-235 : HIS
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H A D | 1bbz.boltz.outall.test.2 | 24 # 17 : 205-212 : HIS 42 # 17 : 178-185 : HIS 60 # 17 : 177-184 : HIS 78 # 17 : 182-189 : HIS 96 # 17 : 195-202 : HIS 114 # 17 : 195-202 : HIS 132 # 17 : 189-197 : HIS 150 # 17 : 195-202 : HIS 168 # 17 : 228-235 : HIS
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H A D | 1n5z.boltz.outall.test.1 | 25 # 18 : 182-188 : HIS 44 # 18 : 212-219 : HIS 63 # 18 : 202-208 : HIS 82 # 18 : 189-195 : HIS 101 # 18 : 203-210 : HIS 120 # 18 : 201-206 : HIS 139 # 18 : 191-198 : HIS 158 # 18 : 169-175 : HIS 177 # 18 : 207-213 : HIS
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H A D | 1abo.boltz.outall.test.2 | 25 # 18 : 208-214 : HIS 44 # 18 : 176-183 : HIS 63 # 18 : 186-192 : HIS 82 # 18 : 189-196 : HIS 101 # 18 : 202-208 : HIS 120 # 18 : 196-204 : HIS 139 # 18 : 185-193 : HIS 158 # 18 : 213-220 : HIS 177 # 18 : 236-243 : HIS
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/dports/math/octave-forge-nan/nan-3.6.1/inst/ |
H A D | hist2res.m | 57 HIS = H.HIS; variable 60 HIS.N = sumskipnan(HIS.H); 61 for k = 1:size(HIS.H,2); 62 t = HIS.X(:,min(k,size(HIS.X,2))); 63 HIS.H(xor(t<=min(TH(k,:)), t>=max(TH(k,:))),k) = 0; 65 Nnew = sumskipnan(HIS.H); 66 R.ratio_lost = 1-Nnew./HIS.N; 67 HIS.N = Nnew; 71 %t = HIS.X; 75 HIS.X = [ones(size(HIS.X,1),1),repmat(HIS.X,1,size(HIS.H,2)./size(HIS.X,2))]*H.Calib; [all …]
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/dports/biology/emboss/EMBOSS-6.6.0/test/data/structure/ |
H A D | 2hhb.ent | 109 SEQRES 2 A 141 TRP GLY LYS VAL GLY ALA HIS ALA GLY GLU TYR GLY ALA 2HHB 108 111 SEQRES 4 A 141 LYS THR TYR PHE PRO HIS PHE ASP LEU SER HIS GLY SER 2HHB 110 112 SEQRES 5 A 141 ALA GLN VAL LYS GLY HIS GLY LYS LYS VAL ALA ASP ALA 2HHB 111 113 SEQRES 6 A 141 LEU THR ASN ALA VAL ALA HIS VAL ASP ASP MET PRO ASN 2HHB 112 114 SEQRES 7 A 141 ALA LEU SER ALA LEU SER ASP LEU HIS ALA HIS LYS LEU 2HHB 113 126 SEQRES 8 B 146 HIS CYS ASP LYS LEU HIS VAL ASP PRO GLU ASN PHE ARG 2HHB 125 127 SEQRES 9 B 146 LEU LEU GLY ASN VAL LEU VAL CYS VAL LEU ALA HIS HIS 2HHB 126 134 SEQRES 4 C 141 LYS THR TYR PHE PRO HIS PHE ASP LEU SER HIS GLY SER 2HHB 133 137 SEQRES 7 C 141 ALA LEU SER ALA LEU SER ASP LEU HIS ALA HIS LYS LEU 2HHB 136 149 SEQRES 8 D 146 HIS CYS ASP LYS LEU HIS VAL ASP PRO GLU ASN PHE ARG 2HHB 148 [all …]
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/dports/audio/julius/julius-4.1.2/gramtools/mkdfa/mkfa-1.44-flex/ |
H A D | nfa.c | 16 } HIS; typedef 25 void connectFAforNFA( FA *fa, int input, FA *nextFA, HIS *his ); 26 FA *appendFA( FA *fa, int input, HIS *his ); 31 FA *getRecursion( CLASS *class, HIS *his ); 32 void chkLeftRecursion( CLASS *class, FA *fa, HIS *his ); 33 char *strAncestors( HIS *me, HIS *ancestor ); 279 FA *appendFA( FA *fa, int input, HIS *his ) in appendFA() 378 FA *getRecursion( CLASS *class, HIS *his ) in getRecursion() 393 void chkLeftRecursion( CLASS *class, FA *fa, HIS *his ) in chkLeftRecursion() 395 HIS *hisPtr = his; in chkLeftRecursion() [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/hca-bind/UHBD/ |
H A D | bindf1.qcd | 1 ATOM 1 HIS N 10.610 -.430 7.576 -.300 1.800 2 ATOM 1 HIS HT1 11.196 .268 7.074 .350 .800 3 ATOM 1 HIS HT2 9.869 -.784 6.938 .350 .800 4 ATOM 1 HIS HT3 11.206 -1.223 7.888 .350 .800 5 ATOM 1 HIS CA 9.977 .215 8.765 .200 1.800 6 ATOM 1 HIS CB 9.078 1.406 8.330 .000 1.800 7 ATOM 1 HIS CG 9.830 2.698 8.556 .100 1.800 8 ATOM 1 HIS ND1 9.886 3.326 9.810 -.400 1.800 9 ATOM 1 HIS HD1 9.466 3.000 10.633 .300 .800 10 ATOM 1 HIS CD2 10.517 3.489 7.722 .100 1.800 [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/examples/hca-bind/ |
H A D | complex.pqr | 1 ATOM 1 N HIS 1 10.610 -0.430 7.576 -0.300 1.800 2 ATOM 2 HT1 HIS 1 11.196 0.268 7.074 0.350 0.800 3 ATOM 3 HT2 HIS 1 9.869 -0.784 6.938 0.350 0.800 4 ATOM 4 HT3 HIS 1 11.206 -1.223 7.888 0.350 0.800 5 ATOM 5 CA HIS 1 9.977 0.215 8.765 0.200 1.800 6 ATOM 6 CB HIS 1 9.078 1.406 8.330 0.000 1.800 7 ATOM 7 CG HIS 1 9.830 2.698 8.556 0.100 1.800 8 ATOM 8 ND1 HIS 1 9.886 3.326 9.810 -0.400 1.800 9 ATOM 9 HD1 HIS 1 9.466 3.000 10.633 0.300 0.800 10 ATOM 10 CD2 HIS 1 10.517 3.489 7.722 0.100 1.800 [all …]
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H A D | hca.pqr | 1 ATOM 1 N HIS 1 10.610 -0.430 7.576 -0.300 1.800 2 ATOM 2 HT1 HIS 1 11.196 0.268 7.074 0.350 0.800 3 ATOM 3 HT2 HIS 1 9.869 -0.784 6.938 0.350 0.800 4 ATOM 4 HT3 HIS 1 11.206 -1.223 7.888 0.350 0.800 5 ATOM 5 CA HIS 1 9.977 0.215 8.765 0.200 1.800 6 ATOM 6 CB HIS 1 9.078 1.406 8.330 0.000 1.800 7 ATOM 7 CG HIS 1 9.830 2.698 8.556 0.100 1.800 8 ATOM 8 ND1 HIS 1 9.886 3.326 9.810 -0.400 1.800 9 ATOM 9 HD1 HIS 1 9.466 3.000 10.633 0.300 0.800 10 ATOM 10 CD2 HIS 1 10.517 3.489 7.722 0.100 1.800 [all …]
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/dports/biology/py-biopython/biopython-1.79/Tests/PDB/ |
H A D | 1AS5.cif | 5461 A 1 1 HIS 1 1 1 HIS HIS A . n 5599 1 1 CA A HIS 1 ? ? CB A HIS 1 ? ? CG A HIS 1 ? ? 10.7 5600 2 1 ND1 A HIS 1 ? ? CE1 A HIS 1 ? ? NE2 A HIS 1 ? ? 8.1 5608 10 2 ND1 A HIS 1 ? ? CE1 A HIS 1 ? ? NE2 A HIS 1 ? ? 8.2 5622 24 3 ND1 A HIS 1 ? ? CE1 A HIS 1 ? ? NE2 A HIS 1 ? ? 8.2 5632 34 4 CA A HIS 1 ? ? CB A HIS 1 ? ? CG A HIS 1 ? ? 10.6 5633 35 4 ND1 A HIS 1 ? ? CE1 A HIS 1 ? ? NE2 A HIS 1 ? ? 8.0 5643 45 5 ND1 A HIS 1 ? ? CE1 A HIS 1 ? ? NE2 A HIS 1 ? ? 8.2 5653 55 6 CA A HIS 1 ? ? CB A HIS 1 ? ? CG A HIS 1 ? ? 11.5 5654 56 6 ND1 A HIS 1 ? ? CE1 A HIS 1 ? ? NE2 A HIS 1 ? ? 8.1 [all …]
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/dports/math/octave-forge-nan/nan-3.6.1/src/ |
H A D | histo_mex.cpp | 308 mxSetField(HIS,0,"H",H); in mexFunction() 309 mxSetField(HIS,0,"X",X); in mexFunction() 338 mxSetField(HIS,0,"H",H); in mexFunction() 339 mxSetField(HIS,0,"X",X); in mexFunction() 358 mxSetField(HIS,0,"H",H); in mexFunction() 359 mxSetField(HIS,0,"X",X); in mexFunction() 376 mxSetField(HIS,0,"H",H); in mexFunction() 377 mxSetField(HIS,0,"X",X); in mexFunction() 395 mxSetField(HIS,0,"H",H); in mexFunction() 396 mxSetField(HIS,0,"X",X); in mexFunction() [all …]
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