1 328 Alpha-Helical Peptide with All 20 Amino Acids 2 1 N3 0.000000 0.000000 0.000000 230 2 5 6 7 3 2 CT 0.000000 0.000000 1.471000 236 1 3 8 9 4 3 C 1.418997 0.000000 2.021393 177 2 4 13 5 4 O 1.705174 0.681374 3.003367 178 3 6 5 H3 0.476034 0.824515 -0.337145 233 1 7 6 H3 -0.952067 -0.001173 -0.337145 233 1 8 7 H3 0.475018 -0.825101 -0.337145 233 1 9 8 HC -0.531389 0.879397 1.834849 85 2 10 9 CT -0.804856 -1.176573 2.023924 80 2 10 11 12 11 10 HC -0.799485 -1.168722 3.113882 85 9 12 11 HC -0.377518 -2.123974 1.695422 85 9 13 12 HC -1.842725 -1.121673 1.695422 85 9 14 13 N 2.306979 -0.767293 1.385017 180 3 14 17 15 14 CT 3.689219 -0.853327 1.811179 165 13 15 18 19 16 15 C 4.340315 0.521240 1.755303 177 14 16 20 17 16 O 5.112956 0.879894 2.641212 178 15 18 17 H 2.017285 -1.307410 0.582241 183 13 19 18 HC 3.732392 -1.235189 2.831187 85 14 20 19 HC 4.229384 -1.538617 1.157957 85 14 21 20 N 4.025560 1.289714 0.710027 180 15 21 24 22 21 CT 4.578812 2.618392 0.542315 166 20 22 25 26 23 22 C 4.197179 3.497008 1.725055 177 21 23 36 24 23 O 5.011396 4.283150 2.204088 178 22 25 24 H 3.384260 0.944536 0.010250 183 20 26 25 HC 5.664656 2.554197 0.472155 85 21 27 26 CT 4.083820 3.220565 -0.773060 82 21 27 28 29 28 27 CT 4.628362 4.627880 -1.019593 80 26 30 31 32 29 28 CT 4.296805 2.288112 -1.965960 80 26 33 34 35 30 29 HC 2.994556 3.216461 -0.812896 85 26 31 30 HC 4.255869 5.025213 -1.963773 85 27 32 31 HC 5.717170 4.616480 -1.069274 85 27 33 32 HC 4.315676 5.306495 -0.225988 85 27 34 33 HC 3.933253 2.748544 -2.884618 85 28 35 34 HC 3.755391 1.352611 -1.825216 85 28 36 35 HC 5.356212 2.069232 -2.099560 85 28 37 36 N 2.954801 3.361098 2.194363 180 22 37 40 38 37 CT 2.470528 4.140065 3.316098 166 36 38 41 42 39 38 C 3.320883 3.866985 4.548496 177 37 39 55 40 39 O 3.629953 4.783742 5.306436 178 38 41 40 H 2.326281 2.699019 1.762257 183 36 42 41 HC 2.517156 5.200807 3.069618 85 37 43 42 CT 1.000760 3.809184 3.577138 81 37 43 46 47 44 43 CT 0.418322 4.596236 4.751513 82 42 44 45 48 45 44 CT -1.051445 4.265355 5.012554 80 43 49 50 51 46 45 CT 1.278147 4.497981 6.012024 80 43 52 53 54 47 46 HC 0.867856 2.737831 3.727599 85 42 48 47 HC 0.405452 3.963075 2.677124 85 42 49 48 HC 0.551226 5.667590 4.601052 85 43 50 49 HC -1.432827 4.843205 5.854419 85 44 51 50 HC -1.171909 3.208778 5.251788 85 44 52 51 HC -1.660858 4.504360 4.141008 85 44 53 52 HC 0.833939 5.069557 6.826936 85 45 54 53 HC 2.275829 4.897466 5.829975 85 45 55 54 HC 1.364261 3.462033 6.339887 85 45 56 55 N 3.698099 2.601721 4.746080 180 38 56 59 57 56 CT 4.509056 2.213006 5.882236 166 55 57 60 61 58 57 C 5.838510 2.953427 5.853703 177 56 58 74 59 58 O 6.333006 3.383999 6.893184 178 57 60 59 H 3.415442 1.887112 4.090688 183 55 61 60 HC 3.980018 2.450556 6.805159 85 56 62 61 CT 4.721869 0.698940 5.869667 82 56 62 63 65 63 62 CT 5.572222 0.212846 7.043742 80 61 64 66 67 64 63 CT 5.228705 0.185500 4.521580 81 61 68 69 70 65 64 CT 5.785035 -1.301219 7.031173 80 62 71 72 73 66 65 HC 3.766015 0.175717 5.843580 85 61 67 66 HC 5.139583 0.533256 7.991509 85 62 68 67 HC 6.528076 0.736070 7.069829 85 62 69 68 HC 4.600353 0.550723 3.709246 85 63 70 69 HC 5.210723 -0.903970 4.492768 85 63 71 70 HC 6.246283 0.529394 4.336185 85 63 72 71 HC 6.393979 -1.611764 7.880202 85 64 73 72 HC 6.299474 -1.610446 6.121321 85 64 74 73 HC 4.831271 -1.824903 7.095912 85 64 75 74 N 6.415534 3.100056 4.658810 181 57 75 81 76 75 CT 7.681966 3.785785 4.499039 188 74 76 78 79 77 76 C 7.564133 5.222455 4.987486 177 75 77 88 78 77 O 8.480450 5.740894 5.621540 178 76 79 78 HC 8.450836 3.268325 5.072775 85 75 80 79 CT 8.113435 3.736474 3.033009 81 75 80 82 83 81 80 CT 7.112985 2.992119 2.148207 81 79 81 84 85 82 81 CT 5.909355 2.466927 2.931337 187 74 80 86 87 83 82 HC 9.108750 3.302242 2.938711 85 79 84 83 HC 8.293266 4.741113 2.650307 85 79 85 84 HC 7.604098 2.182752 1.607992 85 80 86 85 HC 6.788615 3.621622 1.319589 85 80 87 86 HC 5.896371 1.377005 2.932688 85 81 88 87 HC 4.994790 2.967790 2.613835 85 81 89 88 N 6.431773 5.863960 4.690069 180 76 89 92 90 89 CT 6.198293 7.234538 5.098241 166 88 90 93 94 91 90 C 6.251745 7.344826 6.615299 177 89 91 99 92 91 O 6.793077 8.309964 7.150003 178 90 93 92 H 5.710638 5.389371 4.165828 183 88 94 93 HC 6.959575 7.879556 4.659492 85 89 95 94 CT 4.848922 7.710179 4.558978 99 89 95 96 97 96 95 OH 4.626057 9.043900 4.958503 96 94 98 97 96 HC 4.041460 7.079283 4.930562 85 94 98 97 HC 4.825003 7.647419 3.471049 85 94 99 98 HO 3.789815 9.323093 4.618244 97 95 100 99 N 5.687741 6.352050 7.307050 180 90 100 103 101 100 CT 5.672817 6.340425 8.755927 166 99 101 104 105 102 101 C 7.096584 6.350515 9.293767 177 100 102 113 103 102 O 7.384606 7.027049 10.278544 178 101 104 103 H 5.256265 5.582111 6.816007 183 99 105 104 HC 5.139600 7.218059 9.121356 85 100 106 105 CT 4.905065 5.115409 9.253653 100 100 106 107 108 107 106 OH 4.893150 5.108272 10.663585 96 105 109 108 107 CT 5.495111 3.801081 8.741571 80 105 110 111 112 109 108 HC 3.880727 5.125158 8.881179 85 105 110 109 HO 4.415928 4.346674 10.955564 97 106 111 110 HC 4.924223 2.951014 9.115166 85 107 112 111 HC 6.525315 3.684303 9.077938 85 107 113 112 HC 5.470518 3.766178 7.652408 85 107 114 113 N 7.986555 5.597277 8.643529 180 101 114 117 115 114 CT 9.373329 5.521939 9.056790 166 113 115 118 119 116 115 C 10.010018 6.903438 9.006060 177 114 116 124 117 116 O 10.786857 7.262966 9.887934 178 115 118 117 H 7.695186 5.060549 7.839087 183 113 119 118 HC 9.429423 5.132561 10.073322 85 114 120 119 CT 10.125049 4.536213 8.161747 148 114 120 121 122 121 120 SH 11.850762 4.465270 8.703024 142 119 123 122 121 HC 10.083315 4.852997 7.119631 85 119 123 122 HC 9.682305 3.542279 8.226350 85 119 124 123 HS 12.246815 3.573533 7.790422 146 120 125 124 N 9.678245 7.676838 7.969719 180 115 125 128 126 125 CT 10.216566 9.012333 7.807661 166 124 126 129 130 127 126 C 9.836638 9.877745 9.000641 177 125 127 144 128 127 O 10.647123 10.668334 9.478684 178 126 129 128 H 9.034255 7.330659 7.272914 183 124 130 129 HC 11.302335 8.959710 7.727421 85 125 131 130 CT 9.703846 9.619732 6.501512 94 125 131 137 138 132 131 CA 10.207865 11.017942 6.234912 90 130 132 133 133 132 CA 11.398238 11.209115 5.523248 90 131 134 139 134 133 CA 9.484794 12.123121 6.699398 90 131 135 140 135 134 CA 11.865539 12.505469 5.276070 90 132 136 141 136 135 CA 9.952096 13.419475 6.452219 90 133 136 142 137 136 CA 11.142469 13.610648 5.740555 90 134 135 143 138 137 HC 8.614159 9.614713 6.475903 85 130 139 138 HC 9.948590 8.977288 5.655660 85 130 140 139 HA 11.956035 10.356548 5.164931 91 132 141 140 HA 8.566507 11.975644 7.248396 91 133 142 141 HA 12.783827 12.652945 4.727072 91 134 143 142 HA 9.394299 14.272042 6.810537 91 135 144 143 HA 11.502959 14.610692 5.549875 91 136 145 144 N 8.599918 9.725566 9.479795 180 126 145 148 146 145 CT 8.117820 10.490774 10.611891 166 144 146 149 150 147 146 C 8.981818 10.216696 11.834541 177 145 147 165 148 147 O 9.288366 11.130580 12.596962 178 146 149 148 H 7.974282 9.060547 9.048020 183 144 150 149 HC 8.151562 11.553831 10.373416 85 145 151 150 CT 6.653843 10.142963 10.883254 94 145 151 158 159 152 151 CA 6.051209 10.889377 12.049358 90 150 152 153 153 152 CA 5.422266 12.122723 11.841307 90 151 154 160 154 153 CA 6.121420 10.348069 13.338566 90 151 155 161 155 154 CA 4.863533 12.814763 12.922463 90 152 156 162 156 155 CA 5.562687 11.040109 14.419722 90 153 156 163 157 156 CA 4.933743 12.273455 14.211671 108 154 155 157 158 157 OH 4.389377 12.947699 15.265026 109 156 164 159 158 HC 6.534757 9.070460 11.037060 85 150 160 159 HC 6.047168 10.308099 9.992875 85 150 161 160 HA 5.368103 12.540304 10.846775 91 152 162 161 HA 6.606605 9.396630 13.499063 91 153 163 162 HA 4.378347 13.766202 12.761966 91 154 164 163 HA 5.616849 10.622528 15.414254 91 155 165 164 HO 4.492824 12.493596 16.087288 110 157 166 165 N 9.373507 8.953816 12.018765 180 146 166 169 167 166 CT 10.198419 8.564467 13.144612 166 165 167 170 171 168 167 C 11.520037 9.318540 13.110219 177 166 168 183 169 168 O 12.019399 9.745957 14.148676 178 167 170 169 H 9.092245 8.241529 11.360253 183 165 171 170 HC 9.675247 8.789404 14.074017 85 166 172 171 CT 10.426358 7.052784 13.118178 446 166 172 177 178 173 172 CX 11.275040 6.542221 14.250026 451 171 173 174 174 173 NA 10.717831 6.139562 15.447750 453 172 175 179 175 174 CX 12.625278 6.630374 14.464472 451 172 176 180 176 175 CR 11.682717 5.983895 16.368842 450 173 176 181 177 176 NA 12.832087 6.277596 15.783539 453 174 175 182 178 177 HC 10.863733 6.745644 12.168194 85 171 179 178 HC 9.475556 6.519907 13.107250 85 171 180 179 H 9.717460 6.184042 15.579583 454 173 181 180 HA 13.391126 7.164750 13.921961 91 174 182 181 HA 11.629048 5.168107 17.074541 91 175 183 182 H 13.571144 6.716606 16.313788 454 176 184 183 N 12.084899 9.480367 11.911483 180 167 184 187 185 184 CT 13.342884 10.180141 11.745985 166 183 185 188 189 186 185 C 13.214931 11.611673 12.246812 177 184 186 207 187 186 O 14.131583 12.134403 12.876847 178 185 188 187 H 11.630527 9.108161 11.089833 183 183 189 188 HC 14.122005 9.666033 12.308802 85 184 190 189 CT 13.761766 10.146689 10.275863 81 184 190 199 200 191 190 C* 15.049760 10.834710 9.955356 441 189 191 192 192 191 CW 16.267021 10.246457 9.967085 455 190 193 201 193 192 CB 15.268564 12.226698 9.576973 442 190 194 195 194 193 NA 17.216782 11.187246 9.620630 444 191 194 202 195 194 CN 16.645241 12.418571 9.372478 443 192 193 196 196 195 CA 14.450530 13.351299 9.383821 90 192 197 203 197 196 CA 17.189376 13.652758 8.997377 90 194 198 204 198 197 CA 15.019154 14.574410 9.008764 90 195 198 205 199 198 CA 16.352176 14.759265 8.810990 90 196 197 206 200 199 HC 12.969690 10.542868 9.640443 85 189 201 200 HC 13.795768 9.121143 9.908168 85 189 202 201 HA 16.368265 9.209211 9.683763 91 191 203 202 H 18.093177 10.893790 9.213303 445 193 204 203 HA 13.382620 13.272835 9.524573 91 195 205 204 HA 18.254977 13.751254 8.851798 91 196 206 205 HA 14.361700 15.419664 8.868411 91 197 207 206 HA 16.701348 15.611727 8.247265 91 198 208 207 N 12.073563 12.243964 11.964482 180 185 208 211 209 208 CT 11.829924 13.608865 12.385538 166 207 209 212 213 210 209 C 11.895759 13.707809 13.902891 177 208 210 219 211 210 O 12.432075 14.674174 14.440426 178 209 212 211 H 11.352610 11.766201 11.442880 183 207 213 212 HC 12.580733 14.264990 11.945213 85 208 214 213 CT 10.471084 14.074997 11.861979 216 208 214 217 218 215 214 C 10.182384 15.507732 12.286722 213 213 215 216 216 215 O2 9.095317 16.001321 11.916377 214 214 217 216 O2 11.054164 16.082553 12.973803 214 214 218 217 HC 9.675413 13.421893 12.220397 85 213 219 218 HC 10.431529 14.002720 10.775097 85 213 220 219 N 11.347966 12.703976 14.591706 180 209 220 223 221 220 CT 11.346054 12.680858 16.040521 166 219 221 224 225 222 221 C 12.774375 12.701183 16.565847 177 220 222 233 223 222 O 13.064318 13.372874 17.553372 178 221 224 223 H 10.919918 11.933566 14.098406 183 219 225 224 HC 10.807293 13.550148 16.417576 85 220 226 225 CT 10.595144 11.444255 16.535283 81 220 226 229 230 227 226 C 10.573756 11.388248 18.056101 177 225 227 228 228 227 O 10.012760 10.461489 18.636481 178 226 229 228 N 11.123315 12.420488 18.700067 179 226 231 232 230 229 HC 11.050819 10.534637 16.144060 85 225 231 230 HC 9.573099 11.436941 16.156508 85 225 232 231 H 11.524388 13.184022 18.174466 182 228 233 232 H 11.234931 12.384403 19.703232 182 228 234 233 N 13.666071 11.962128 15.901842 180 221 234 237 235 234 CT 15.057156 11.897632 16.302248 166 233 235 238 239 236 235 C 15.679414 13.285875 16.256846 177 234 236 248 237 236 O 16.460408 13.646352 17.134654 178 235 238 237 H 13.372979 11.428786 15.095776 183 233 239 238 HC 15.126214 11.500897 17.315131 85 234 240 239 CT 15.810776 10.926622 15.392833 81 234 240 244 245 241 240 CT 17.291039 10.805956 15.756294 216 239 241 246 247 242 241 C 18.005082 9.832114 14.829872 213 240 242 243 243 242 O2 19.225440 9.649779 15.029821 214 241 244 243 O2 17.317195 9.288241 13.939078 214 241 245 244 HC 15.692679 11.208244 14.346486 85 239 246 245 HC 15.332536 9.947141 15.394558 85 239 247 246 HC 17.408683 10.478266 16.789193 85 240 248 247 HC 17.780113 11.778890 15.708276 85 240 249 248 N 15.330656 14.063958 15.229627 180 235 249 252 250 249 CT 15.854029 15.406075 15.073409 166 248 250 253 254 251 250 C 15.476030 16.258221 16.276508 177 249 251 265 252 251 O 16.282728 17.053226 16.753631 178 250 253 252 H 14.684012 13.716729 14.535809 183 248 254 253 HC 16.939515 15.365102 14.983183 85 249 255 254 CT 15.323612 16.018447 13.776682 81 249 255 259 260 256 255 CT 15.835289 17.440225 13.543070 81 254 256 261 262 257 256 C 15.285923 18.013841 12.244745 177 255 257 258 258 257 O 15.589313 19.150605 11.889548 178 256 259 258 N 14.418880 17.251741 11.574175 179 256 263 264 260 259 HC 14.234112 15.992786 13.755915 85 254 261 260 HC 15.557889 15.379847 12.924976 85 254 262 261 HC 16.924818 17.458095 13.516481 85 255 263 262 HC 15.559557 18.090243 14.373461 85 255 264 263 H 14.161636 16.345238 11.937737 182 258 265 264 H 14.108426 17.534041 10.655467 182 258 266 265 N 14.245219 16.089754 16.765330 180 250 266 269 267 266 CT 13.765528 16.841144 17.907657 166 265 267 270 271 268 267 C 14.643088 16.566284 19.120432 177 266 268 282 269 268 O 14.947184 17.477235 19.887332 178 267 270 269 H 13.622499 15.421822 16.333836 183 265 271 270 HC 13.786431 17.906324 17.677319 85 266 272 271 CT 12.307602 16.476383 18.189158 81 266 272 275 276 273 272 CT 11.730560 17.233037 19.385961 152 271 273 277 278 274 273 S 10.005102 16.841691 19.767724 144 272 274 275 274 CT 9.779394 17.933022 21.193961 151 273 279 280 281 276 275 HC 12.198950 15.400333 18.324849 85 271 277 276 HC 11.693332 16.632112 17.302298 85 271 278 277 HC 11.838016 18.309130 19.249666 85 272 279 278 HC 12.344093 17.076236 20.273143 85 272 280 279 HC 8.762662 17.830528 21.573237 85 274 281 280 HC 9.916776 18.969141 20.884635 85 274 282 281 HC 10.463238 17.637861 21.989786 85 274 283 282 N 15.049108 15.306040 19.291189 180 267 283 286 284 283 CT 15.887887 14.916279 20.406598 166 282 284 287 288 285 284 C 17.201480 15.683970 20.366524 177 283 285 304 286 285 O 17.705731 16.108288 21.403889 178 284 287 286 H 14.769189 14.596113 18.629563 183 282 288 287 HC 15.370765 15.128613 21.342333 85 283 289 288 CT 16.130803 13.407240 20.366186 81 283 289 293 294 290 289 CT 17.011596 12.920343 21.517262 81 288 290 295 296 291 290 CT 17.254512 11.411304 21.476850 81 289 291 297 298 292 291 CT 18.135305 10.924408 22.627926 235 290 292 299 300 293 292 N3 18.347442 9.470503 22.557211 230 291 301 302 303 294 293 HC 16.552779 13.110497 19.405988 85 288 295 294 HC 15.185336 12.865132 20.348555 85 288 296 295 HC 16.589619 13.217086 22.477460 85 289 297 296 HC 17.957063 13.462451 21.534893 85 289 298 297 HC 17.676489 11.114562 20.516652 85 290 299 298 HC 16.309045 10.869196 21.459219 85 290 300 299 HC 17.689739 11.180775 23.589096 85 291 301 300 HC 19.098984 11.433641 22.617715 85 291 302 301 H3 18.931064 9.177083 23.327529 233 292 303 302 H3 18.799090 9.237748 21.684320 233 292 304 303 H3 17.456891 8.996913 22.609486 233 292 305 304 N 17.753994 15.860900 19.164172 180 284 305 308 306 305 CT 19.003341 16.574676 18.993133 225 304 306 309 310 307 306 C 18.865430 18.000872 19.506389 213 305 307 328 308 307 O2 19.836601 18.474102 20.135182 214 306 309 308 H 17.296102 15.490547 18.343639 183 304 310 309 HC 19.792580 16.064110 19.544969 85 305 311 310 CT 19.409441 16.556987 17.519155 81 305 311 317 318 312 311 CT 20.723829 17.294042 17.260364 251 310 312 319 320 313 312 CT 21.129929 17.276353 15.786386 250 311 313 321 322 314 313 N2 22.389896 17.989554 15.576158 246 312 314 323 315 314 CA 22.966674 18.121315 14.373840 245 313 315 316 316 315 N2 24.122589 18.788608 14.254761 243 314 324 325 317 316 N2 22.387536 17.585783 13.290602 243 314 326 327 318 317 HC 18.612115 16.960428 16.894970 85 310 319 318 HC 19.461354 15.534144 17.146063 85 310 320 319 HC 21.521155 16.890602 17.884549 85 311 321 320 HC 20.671916 18.316885 17.633456 85 311 322 321 HC 20.351716 17.722216 15.166958 85 312 323 322 HC 21.226915 16.252332 15.425726 85 312 324 323 H3 22.837235 18.398172 16.384254 247 313 325 324 H3 24.557325 18.887920 13.348537 244 315 326 325 H3 24.559104 19.192255 15.071232 244 315 327 326 H3 22.822271 17.685096 12.384378 244 316 328 327 H3 21.516286 17.082824 13.380356 244 316 329 328 O2 17.791418 18.591174 19.260338 214 306 330