PFRMAT TS TARGET T0180 AUTHOR 4069-6308-1312 METHOD The SAM-T02 human predictions start with the same method as the METHOD SAM-T02 server: METHOD METHOD Use the SAM-T2K method for finding homologs of the target and METHOD aligning them. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignment. We currently have 5 local-structure METHOD alphabets: METHOD DSSP METHOD STRIDE METHOD STR an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) METHOD ALPHA an discretization of the alpha torsion angle: METHOD CA(i-i), CA(i), CA(i+1), CA(i+2) METHOD DSSP_EHL2 CASP's collapse of the DSSP alphabet METHOD METHOD DSSP_EHL2 is not predicted directly by a neural net, but is METHOD computed as a weighted average of the other 4 networks (each METHOD probability vector output is multiplied by conditional METHOD probability matrix P(E|letter) P(H|letter) P(L|letter)). The METHOD weights for the averaging are the mutual information between the METHOD local structure alphabet and the DSSP_EHL2 alphabet in a large METHOD training set. METHOD METHOD METHOD We make four 2-track HMMs (1.0 amino acid + 0.3 local structure) METHOD and use them to score a template library of about 6200 templates. METHOD We also used a single-track HMM to score not just the template METHOD library, but a non-redundant copy of the entire PDB. METHOD METHOD [Difference from server: the web server did not include the ALPHA METHOD alphabet in either the DSSP_EHL2 computation or the 2-track HMMS.] METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence. METHOD METHOD All the logs of e-values were combined in a weighted average (with METHOD rather arbitrary weights, since we did not have time to METHOD optimize them), and the best templates ranked. METHOD METHOD Alignments of the target to the top templates were made using METHOD several different alignment methods (all using the SAM hmmscore METHOD program). METHOD METHOD After the large set of alignments were made the "human" methods and METHOD the server diverge significantly. The server just picks the METHOD best-scoring templates (after removing redundancy) and reports the METHOD local posterior-decoding alignments made with the 2-track AA+STR METHOD target HMM. METHOD METHOD The hand method used SAM's "fragfinder" program and the 2-track AA+STR METHOD HMM to find short fragments (9 residues long) for each position in the METHOD sequence (6 fragments were kept for each position). METHOD METHOD Then the "undertaker" program (named because it optimizes burial) is METHOD used to try to combine the alignments and the fragments into a METHOD consistent 3D model. No single alignment or parent template was used, METHOD though in many cases one had much more influence than the others. The METHOD alignment scores were not passed to undertaker, but were used only to METHOD pike the set of alignments and fragments that undertaker would see. METHOD METHOD A genetic algorithm with about 16 different operators were used to METHOD optimize a score function. The score function was hand-tweaked for METHOD each target (mainly by adding constraints to keep beta sheets METHOD together, but also by adjusting what terms were included in the score METHOD function and what weights were used). Undertaker was undergoing METHOD extensive modification during CASP season, so may have had quite METHOD different features available for different targets. METHOD METHOD Bower and Dunbrack's SCWRL was run on some of the intermediate METHOD conformations generated by undertaker, but the final conformation was METHOD chosen entirely by the undertaker score function. METHOD METHOD Optimization was generally done in many passes, with hand inspection METHOD of the best conformation after each pass, followed (often) by tweaking METHOD the score function to move the conformation in a direction we desired. METHOD METHOD In a few cases, when we started getting a decent structure that did METHOD not correspond well to our input alignments, we submitted the METHOD structure to VAST to get structure-structure alignments, to try to METHOD find some other possible templates to use as a base. METHOD METHOD In some cases, when several conformations had good parts, different METHOD conformations were manually cut-and-pasted, with undertaker run to try METHOD to smooth out the transitions. METHOD METHOD Because undertaker does not (yet) handle multimers, we often added METHOD "scaffolding" constraints by hand to try to retain structure in METHOD dimerization interfaces. This is a crude hack that we hope to get rid METHOD of when we have multimers implemented. METHOD METHOD Because undertaker does not (yet) have a hydrogen-bond scoring METHOD function, we often had to add constraints to hold beta sheets METHOD together. In some cases where the register was not obvious, we had to METHOD guess or try several different registers. METHOD METHOD In some cases, when we got desperate for initial starting points, we METHOD threw the Robetta ab-initio models into the undertaker pool, and METHOD optimized from them as well as the ones undertaker started with. METHOD METHOD For multiple-domain models, we generally broke the sequence into METHOD chunks (often somewhat arbitrary overlapping chunks), and did the full METHOD SAM-T02 method for each subchain. The alignments found were all METHOD tossed into the undertaker conformation search. In some cases, we METHOD performed undertaker runs for the subchains, and cut-and-pasted the METHOD pieces into one PDB file (with bad breaks) and let undertaker try to METHOD assemble the pieces. MODEL 2 PARENT N/A ATOM 1 N MET 1 6.095 2.682 -2.098 1.00 0.00 ATOM 2 CA MET 1 5.571 2.483 -0.724 1.00 0.00 ATOM 3 CB MET 1 4.782 1.160 -0.622 1.00 0.00 ATOM 4 CG MET 1 5.564 -0.123 -0.836 1.00 0.00 ATOM 5 SD MET 1 4.469 -1.753 -0.628 1.00 0.00 ATOM 6 CE MET 1 3.370 -1.539 -2.211 1.00 0.00 ATOM 7 O MET 1 7.859 2.265 -0.057 1.00 0.00 ATOM 8 C MET 1 6.705 2.505 0.286 1.00 0.00 ATOM 9 N VAL 2 6.356 2.814 1.537 1.00 0.00 ATOM 10 CA VAL 2 7.349 2.879 2.603 1.00 0.00 ATOM 11 CB VAL 2 6.744 3.490 3.886 1.00 0.00 ATOM 12 CG1 VAL 2 7.735 3.402 5.038 1.00 0.00 ATOM 13 CG2 VAL 2 6.361 4.943 3.631 1.00 0.00 ATOM 14 O VAL 2 9.126 1.338 3.081 1.00 0.00 ATOM 15 C VAL 2 7.918 1.490 2.904 1.00 0.00 ATOM 16 N GLY 3 7.041 0.476 2.939 1.00 0.00 ATOM 17 CA GLY 3 7.484 -0.888 3.200 1.00 0.00 ATOM 18 O GLY 3 9.461 -2.021 2.444 1.00 0.00 ATOM 19 C GLY 3 8.435 -1.405 2.130 1.00 0.00 ATOM 20 N ARG 4 8.106 -1.144 0.863 1.00 0.00 ATOM 21 CA ARG 4 8.962 -1.572 -0.247 1.00 0.00 ATOM 22 CB ARG 4 8.301 -1.240 -1.595 1.00 0.00 ATOM 23 CG ARG 4 9.140 -1.641 -2.804 1.00 0.00 ATOM 24 CD ARG 4 8.439 -1.318 -4.117 1.00 0.00 ATOM 25 NE ARG 4 8.197 0.115 -4.278 1.00 0.00 ATOM 26 CZ ARG 4 7.579 0.642 -5.348 1.00 0.00 ATOM 27 NH1 ARG 4 7.161 -0.135 -6.340 1.00 0.00 ATOM 28 NH2 ARG 4 7.385 1.953 -5.421 1.00 0.00 ATOM 29 O ARG 4 11.357 -1.518 -0.395 1.00 0.00 ATOM 30 C ARG 4 10.330 -0.892 -0.147 1.00 0.00 ATOM 31 N ARG 5 10.328 0.394 0.251 1.00 0.00 ATOM 32 CA ARG 5 11.579 1.116 0.401 1.00 0.00 ATOM 33 CB ARG 5 11.757 2.122 -0.737 1.00 0.00 ATOM 34 CG ARG 5 11.852 1.489 -2.116 1.00 0.00 ATOM 35 CD ARG 5 12.005 2.545 -3.198 1.00 0.00 ATOM 36 NE ARG 5 12.078 1.954 -4.532 1.00 0.00 ATOM 37 CZ ARG 5 12.122 2.657 -5.660 1.00 0.00 ATOM 38 NH1 ARG 5 12.188 2.034 -6.828 1.00 0.00 ATOM 39 NH2 ARG 5 12.099 3.983 -5.615 1.00 0.00 ATOM 40 O ARG 5 11.388 3.095 1.751 1.00 0.00 ATOM 41 C ARG 5 11.809 1.942 1.656 1.00 0.00 ATOM 42 N PRO 6 12.515 1.355 2.633 1.00 0.00 ATOM 43 CA PRO 6 12.823 2.019 3.892 1.00 0.00 ATOM 44 CB PRO 6 13.547 0.946 4.708 1.00 0.00 ATOM 45 CG PRO 6 13.105 -0.345 4.105 1.00 0.00 ATOM 46 CD PRO 6 13.003 -0.100 2.626 1.00 0.00 ATOM 47 O PRO 6 14.432 3.335 2.613 1.00 0.00 ATOM 48 C PRO 6 13.714 3.243 3.622 1.00 0.00 ATOM 49 N GLY 7 13.593 4.203 4.537 1.00 0.00 ATOM 50 CA GLY 7 14.332 5.426 4.414 1.00 0.00 ATOM 51 O GLY 7 14.431 7.201 2.878 1.00 0.00 ATOM 52 C GLY 7 13.707 6.447 3.512 1.00 0.00 ATOM 53 N GLY 8 12.394 6.428 3.338 1.00 0.00 ATOM 54 CA GLY 8 11.708 7.445 2.557 1.00 0.00 ATOM 55 O GLY 8 12.242 8.849 0.725 1.00 0.00 ATOM 56 C GLY 8 12.213 7.701 1.158 1.00 0.00 ATOM 57 N GLY 9 12.603 6.649 0.450 1.00 0.00 ATOM 58 CA GLY 9 13.084 6.823 -0.912 1.00 0.00 ATOM 59 O GLY 9 11.883 8.070 -2.603 1.00 0.00 ATOM 60 C GLY 9 11.869 7.135 -1.787 1.00 0.00 ATOM 61 N LEU 10 10.799 6.350 -1.590 1.00 0.00 ATOM 62 CA LEU 10 9.572 6.593 -2.382 1.00 0.00 ATOM 63 CB LEU 10 8.643 5.347 -2.225 1.00 0.00 ATOM 64 CG LEU 10 9.137 4.018 -2.791 1.00 0.00 ATOM 65 CD1 LEU 10 8.190 2.903 -2.381 1.00 0.00 ATOM 66 CD2 LEU 10 9.259 4.080 -4.313 1.00 0.00 ATOM 67 O LEU 10 8.303 8.590 -2.799 1.00 0.00 ATOM 68 C LEU 10 8.904 7.901 -1.956 1.00 0.00 ATOM 69 N LYS 11 8.992 8.285 -0.690 1.00 0.00 ATOM 70 CA LYS 11 8.377 9.535 -0.254 1.00 0.00 ATOM 71 CB LYS 11 8.690 9.800 1.220 1.00 0.00 ATOM 72 CG LYS 11 8.045 11.060 1.775 1.00 0.00 ATOM 73 CD LYS 11 8.352 11.233 3.253 1.00 0.00 ATOM 74 CE LYS 11 7.719 12.500 3.805 1.00 0.00 ATOM 75 NZ LYS 11 8.000 12.675 5.257 1.00 0.00 ATOM 76 O LYS 11 8.104 11.556 -1.556 1.00 0.00 ATOM 77 C LYS 11 8.893 10.733 -1.072 1.00 0.00 ATOM 78 N ASP 12 10.220 10.803 -1.239 1.00 0.00 ATOM 79 CA ASP 12 10.775 11.916 -2.005 1.00 0.00 ATOM 80 CB ASP 12 12.297 11.791 -2.105 1.00 0.00 ATOM 81 CG ASP 12 12.993 12.083 -0.790 1.00 0.00 ATOM 82 OD1 ASP 12 14.240 12.157 -0.781 1.00 0.00 ATOM 83 OD2 ASP 12 12.291 12.236 0.233 1.00 0.00 ATOM 84 O ASP 12 9.924 13.068 -3.917 1.00 0.00 ATOM 85 C ASP 12 10.242 11.990 -3.426 1.00 0.00 ATOM 86 N THR 13 10.164 10.871 -4.127 1.00 0.00 ATOM 87 CA THR 13 9.727 10.899 -5.524 1.00 0.00 ATOM 88 CB THR 13 10.471 9.847 -6.368 1.00 0.00 ATOM 89 CG2 THR 13 11.972 10.086 -6.314 1.00 0.00 ATOM 90 OG1 THR 13 10.191 8.537 -5.861 1.00 0.00 ATOM 91 O THR 13 7.682 10.834 -6.749 1.00 0.00 ATOM 92 C THR 13 8.248 10.614 -5.663 1.00 0.00 ATOM 93 N LYS 14 7.543 10.138 -4.655 1.00 0.00 ATOM 94 CA LYS 14 6.160 9.711 -4.734 1.00 0.00 ATOM 95 CB LYS 14 6.076 8.192 -4.902 1.00 0.00 ATOM 96 CG LYS 14 6.582 7.688 -6.244 1.00 0.00 ATOM 97 CD LYS 14 5.706 8.180 -7.384 1.00 0.00 ATOM 98 CE LYS 14 6.185 7.637 -8.721 1.00 0.00 ATOM 99 NZ LYS 14 5.358 8.141 -9.853 1.00 0.00 ATOM 100 O LYS 14 5.121 9.228 -2.645 1.00 0.00 ATOM 101 C LYS 14 5.401 10.087 -3.482 1.00 0.00 ATOM 102 N PRO 15 5.091 11.363 -3.355 1.00 0.00 ATOM 103 CA PRO 15 4.486 11.884 -2.123 1.00 0.00 ATOM 104 CB PRO 15 4.336 13.383 -2.389 1.00 0.00 ATOM 105 CG PRO 15 5.380 13.688 -3.409 1.00 0.00 ATOM 106 CD PRO 15 5.425 12.500 -4.328 1.00 0.00 ATOM 107 O PRO 15 2.784 11.041 -0.643 1.00 0.00 ATOM 108 C PRO 15 3.134 11.251 -1.818 1.00 0.00 ATOM 109 N VAL 16 2.337 10.910 -2.830 1.00 0.00 ATOM 110 CA VAL 16 1.027 10.259 -2.638 1.00 0.00 ATOM 111 CB VAL 16 0.227 10.202 -3.953 1.00 0.00 ATOM 112 CG1 VAL 16 -1.031 9.366 -3.774 1.00 0.00 ATOM 113 CG2 VAL 16 -0.184 11.601 -4.386 1.00 0.00 ATOM 114 O VAL 16 0.494 8.350 -1.240 1.00 0.00 ATOM 115 C VAL 16 1.212 8.828 -2.138 1.00 0.00 ATOM 116 N VAL 17 2.190 8.100 -2.653 1.00 0.00 ATOM 117 CA VAL 17 2.527 6.739 -2.193 1.00 0.00 ATOM 118 CB VAL 17 3.769 6.189 -2.918 1.00 0.00 ATOM 119 CG1 VAL 17 4.220 4.881 -2.286 1.00 0.00 ATOM 120 CG2 VAL 17 3.460 5.932 -4.385 1.00 0.00 ATOM 121 O VAL 17 2.304 5.849 -0.014 1.00 0.00 ATOM 122 C VAL 17 2.815 6.749 -0.706 1.00 0.00 ATOM 123 N VAL 18 3.583 7.707 -0.209 1.00 0.00 ATOM 124 CA VAL 18 3.915 7.747 1.215 1.00 0.00 ATOM 125 CB VAL 18 4.851 8.926 1.542 1.00 0.00 ATOM 126 CG1 VAL 18 4.094 10.242 1.469 1.00 0.00 ATOM 127 CG2 VAL 18 5.422 8.777 2.944 1.00 0.00 ATOM 128 O VAL 18 2.736 7.511 3.256 1.00 0.00 ATOM 129 C VAL 18 2.656 7.904 2.075 1.00 0.00 ATOM 130 N ARG 19 1.599 8.463 1.491 1.00 0.00 ATOM 131 CA ARG 19 0.352 8.697 2.193 1.00 0.00 ATOM 132 CB ARG 19 -0.468 9.777 1.483 1.00 0.00 ATOM 133 CG ARG 19 0.144 11.166 1.553 1.00 0.00 ATOM 134 CD ARG 19 -0.709 12.182 0.810 1.00 0.00 ATOM 135 NE ARG 19 -0.125 13.521 0.852 1.00 0.00 ATOM 136 CZ ARG 19 -0.619 14.572 0.206 1.00 0.00 ATOM 137 NH1 ARG 19 -0.022 15.751 0.303 1.00 0.00 ATOM 138 NH2 ARG 19 -1.712 14.441 -0.535 1.00 0.00 ATOM 139 O ARG 19 -1.195 7.185 3.199 1.00 0.00 ATOM 140 C ARG 19 -0.469 7.414 2.241 1.00 0.00 ATOM 141 N LEU 20 -0.392 6.598 1.185 1.00 0.00 ATOM 142 CA LEU 20 -1.175 5.378 1.135 1.00 0.00 ATOM 143 CB LEU 20 -1.085 4.740 -0.253 1.00 0.00 ATOM 144 CG LEU 20 -1.803 5.477 -1.386 1.00 0.00 ATOM 145 CD1 LEU 20 -1.527 4.807 -2.723 1.00 0.00 ATOM 146 CD2 LEU 20 -3.307 5.481 -1.157 1.00 0.00 ATOM 147 O LEU 20 -1.493 3.716 2.819 1.00 0.00 ATOM 148 C LEU 20 -0.675 4.362 2.156 1.00 0.00 ATOM 149 N TYR 21 0.622 4.182 2.283 1.00 0.00 ATOM 150 CA TYR 21 1.169 3.094 3.079 1.00 0.00 ATOM 151 CB TYR 21 2.690 3.224 3.191 1.00 0.00 ATOM 152 CG TYR 21 3.333 2.163 4.057 1.00 0.00 ATOM 153 CD1 TYR 21 3.536 0.878 3.573 1.00 0.00 ATOM 154 CD2 TYR 21 3.734 2.453 5.354 1.00 0.00 ATOM 155 CE1 TYR 21 4.124 -0.097 4.357 1.00 0.00 ATOM 156 CE2 TYR 21 4.323 1.491 6.153 1.00 0.00 ATOM 157 CZ TYR 21 4.516 0.208 5.642 1.00 0.00 ATOM 158 OH TYR 21 5.101 -0.761 6.425 1.00 0.00 ATOM 159 O TYR 21 0.170 1.972 4.924 1.00 0.00 ATOM 160 C TYR 21 0.628 3.040 4.505 1.00 0.00 ATOM 161 N PRO 22 0.635 4.091 5.312 1.00 0.00 ATOM 162 CA PRO 22 0.141 3.992 6.688 1.00 0.00 ATOM 163 CB PRO 22 0.060 5.446 7.158 1.00 0.00 ATOM 164 CG PRO 22 1.117 6.151 6.375 1.00 0.00 ATOM 165 CD PRO 22 1.105 5.530 5.006 1.00 0.00 ATOM 166 O PRO 22 -1.408 2.503 7.738 1.00 0.00 ATOM 167 C PRO 22 -1.225 3.327 6.848 1.00 0.00 ATOM 168 N ASP 23 -2.172 3.686 5.975 1.00 0.00 ATOM 169 CA ASP 23 -3.501 3.086 6.089 1.00 0.00 ATOM 170 CB ASP 23 -4.562 3.874 5.328 1.00 0.00 ATOM 171 CG ASP 23 -4.731 5.258 5.935 1.00 0.00 ATOM 172 OD1 ASP 23 -5.248 5.295 7.055 1.00 0.00 ATOM 173 OD2 ASP 23 -4.295 6.243 5.337 1.00 0.00 ATOM 174 O ASP 23 -4.269 0.822 6.201 1.00 0.00 ATOM 175 C ASP 23 -3.529 1.630 5.638 1.00 0.00 ATOM 176 N GLU 24 -2.752 1.323 4.615 1.00 0.00 ATOM 177 CA GLU 24 -2.622 -0.028 4.091 1.00 0.00 ATOM 178 CB GLU 24 -1.834 -0.054 2.775 1.00 0.00 ATOM 179 CG GLU 24 -2.638 0.607 1.653 1.00 0.00 ATOM 180 CD GLU 24 -1.814 0.875 0.400 1.00 0.00 ATOM 181 OE1 GLU 24 -0.582 1.089 0.468 1.00 0.00 ATOM 182 OE2 GLU 24 -2.508 0.936 -0.638 1.00 0.00 ATOM 183 O GLU 24 -2.482 -2.053 5.363 1.00 0.00 ATOM 184 C GLU 24 -1.990 -0.941 5.137 1.00 0.00 ATOM 185 N ILE 25 -0.932 -0.489 5.830 1.00 0.00 ATOM 186 CA ILE 25 -0.258 -1.293 6.851 1.00 0.00 ATOM 187 CB ILE 25 0.527 -0.274 7.900 1.00 0.00 ATOM 188 CG1 ILE 25 1.077 0.978 7.233 1.00 0.00 ATOM 189 CG2 ILE 25 1.668 -0.935 8.702 1.00 0.00 ATOM 190 CD1 ILE 25 1.110 2.286 8.026 1.00 0.00 ATOM 191 O ILE 25 -1.313 -2.603 8.566 1.00 0.00 ATOM 192 C ILE 25 -1.197 -1.487 8.020 1.00 0.00 ATOM 193 N GLU 26 -1.850 -0.423 8.464 1.00 0.00 ATOM 194 CA GLU 26 -2.792 -0.548 9.569 1.00 0.00 ATOM 195 CB GLU 26 -3.360 0.822 9.947 1.00 0.00 ATOM 196 CG GLU 26 -2.349 1.755 10.592 1.00 0.00 ATOM 197 CD GLU 26 -2.933 3.120 10.905 1.00 0.00 ATOM 198 OE1 GLU 26 -4.113 3.352 10.569 1.00 0.00 ATOM 199 OE2 GLU 26 -2.209 3.957 11.484 1.00 0.00 ATOM 200 O GLU 26 -4.401 -2.293 9.959 1.00 0.00 ATOM 201 C GLU 26 -3.951 -1.466 9.166 1.00 0.00 ATOM 202 N ALA 27 -4.411 -1.314 7.923 1.00 0.00 ATOM 203 CA ALA 27 -5.500 -2.154 7.430 1.00 0.00 ATOM 204 CB ALA 27 -6.167 -1.505 6.227 1.00 0.00 ATOM 205 O ALA 27 -5.943 -4.411 6.782 1.00 0.00 ATOM 206 C ALA 27 -5.089 -3.554 6.980 1.00 0.00 ATOM 207 N LEU 28 -3.792 -3.791 6.824 1.00 0.00 ATOM 208 CA LEU 28 -3.334 -5.103 6.370 1.00 0.00 ATOM 209 CB LEU 28 -1.805 -5.163 6.359 1.00 0.00 ATOM 210 CG LEU 28 -1.182 -6.477 5.884 1.00 0.00 ATOM 211 CD1 LEU 28 0.318 -6.322 5.692 1.00 0.00 ATOM 212 CD2 LEU 28 -1.420 -7.583 6.901 1.00 0.00 ATOM 213 O LEU 28 -4.432 -7.205 6.728 1.00 0.00 ATOM 214 C LEU 28 -3.801 -6.276 7.234 1.00 0.00 ATOM 215 N LYS 29 -3.485 -6.233 8.539 1.00 0.00 ATOM 216 CA LYS 29 -3.878 -7.311 9.417 1.00 0.00 ATOM 217 CB LYS 29 -3.302 -7.097 10.817 1.00 0.00 ATOM 218 CG LYS 29 -3.614 -8.220 11.795 1.00 0.00 ATOM 219 CD LYS 29 -2.967 -7.971 13.147 1.00 0.00 ATOM 220 CE LYS 29 -3.291 -9.086 14.128 1.00 0.00 ATOM 221 NZ LYS 29 -2.653 -8.862 15.455 1.00 0.00 ATOM 222 O LYS 29 -5.926 -8.504 9.599 1.00 0.00 ATOM 223 C LYS 29 -5.400 -7.415 9.551 1.00 0.00 ATOM 224 N SER 30 -6.105 -6.276 9.605 1.00 0.00 ATOM 225 CA SER 30 -7.574 -6.288 9.651 1.00 0.00 ATOM 226 CB SER 30 -8.116 -4.870 9.838 1.00 0.00 ATOM 227 OG SER 30 -7.749 -4.346 11.102 1.00 0.00 ATOM 228 O SER 30 -9.118 -7.603 8.359 1.00 0.00 ATOM 229 C SER 30 -8.135 -6.864 8.335 1.00 0.00 ATOM 230 N ARG 31 -7.508 -6.491 7.212 1.00 0.00 ATOM 231 CA ARG 31 -7.959 -7.035 5.946 1.00 0.00 ATOM 232 CB ARG 31 -7.177 -6.414 4.787 1.00 0.00 ATOM 233 CG ARG 31 -7.507 -4.953 4.528 1.00 0.00 ATOM 234 CD ARG 31 -6.680 -4.394 3.381 1.00 0.00 ATOM 235 NE ARG 31 -6.973 -2.985 3.131 1.00 0.00 ATOM 236 CZ ARG 31 -6.326 -2.234 2.246 1.00 0.00 ATOM 237 NH1 ARG 31 -6.660 -0.960 2.086 1.00 0.00 ATOM 238 NH2 ARG 31 -5.344 -2.757 1.524 1.00 0.00 ATOM 239 O ARG 31 -8.649 -9.277 5.400 1.00 0.00 ATOM 240 C ARG 31 -7.763 -8.547 5.887 1.00 0.00 ATOM 241 N VAL 32 -6.638 -9.013 6.420 1.00 0.00 ATOM 242 CA VAL 32 -6.369 -10.444 6.475 1.00 0.00 ATOM 243 CB VAL 32 -4.972 -10.733 7.054 1.00 0.00 ATOM 244 CG1 VAL 32 -4.795 -12.225 7.296 1.00 0.00 ATOM 245 CG2 VAL 32 -3.889 -10.271 6.090 1.00 0.00 ATOM 246 O VAL 32 -7.896 -12.224 6.978 1.00 0.00 ATOM 247 C VAL 32 -7.387 -11.166 7.353 1.00 0.00 ATOM 248 N PRO 33 -7.685 -10.594 8.517 1.00 0.00 ATOM 249 CA PRO 33 -8.657 -11.190 9.439 1.00 0.00 ATOM 250 CB PRO 33 -8.674 -10.230 10.630 1.00 0.00 ATOM 251 CG PRO 33 -7.340 -9.565 10.593 1.00 0.00 ATOM 252 CD PRO 33 -7.014 -9.363 9.139 1.00 0.00 ATOM 253 O PRO 33 -10.820 -12.181 9.105 1.00 0.00 ATOM 254 C PRO 33 -10.031 -11.293 8.777 1.00 0.00 ATOM 255 N ALA 34 -10.305 -10.386 7.839 1.00 0.00 ATOM 256 CA ALA 34 -11.568 -10.374 7.104 1.00 0.00 ATOM 257 CB ALA 34 -11.877 -8.971 6.605 1.00 0.00 ATOM 258 O ALA 34 -12.359 -11.185 4.981 1.00 0.00 ATOM 259 C ALA 34 -11.534 -11.305 5.885 1.00 0.00 ATOM 260 N ASN 35 -10.566 -12.221 5.868 1.00 0.00 ATOM 261 CA ASN 35 -10.440 -13.177 4.777 1.00 0.00 ATOM 262 CB ASN 35 -11.814 -13.715 4.375 1.00 0.00 ATOM 263 CG ASN 35 -12.446 -14.566 5.458 1.00 0.00 ATOM 264 ND2 ASN 35 -13.544 -14.079 6.026 1.00 0.00 ATOM 265 OD1 ASN 35 -11.953 -15.648 5.778 1.00 0.00 ATOM 266 O ASN 35 -9.818 -13.424 2.483 1.00 0.00 ATOM 267 C ASN 35 -9.824 -12.691 3.471 1.00 0.00 ATOM 268 N THR 36 -9.309 -11.472 3.450 1.00 0.00 ATOM 269 CA THR 36 -8.689 -10.926 2.242 1.00 0.00 ATOM 270 CB THR 36 -8.325 -9.439 2.417 1.00 0.00 ATOM 271 CG2 THR 36 -7.699 -8.891 1.143 1.00 0.00 ATOM 272 OG1 THR 36 -9.507 -8.686 2.715 1.00 0.00 ATOM 273 O THR 36 -6.589 -11.857 2.838 1.00 0.00 ATOM 274 C THR 36 -7.433 -11.702 1.946 1.00 0.00 ATOM 275 N SER 37 -7.307 -12.215 0.731 1.00 0.00 ATOM 276 CA SER 37 -6.178 -13.051 0.397 1.00 0.00 ATOM 277 CB SER 37 -6.422 -13.777 -0.927 1.00 0.00 ATOM 278 OG SER 37 -7.546 -14.635 -0.840 1.00 0.00 ATOM 279 O SER 37 -4.920 -11.032 0.022 1.00 0.00 ATOM 280 C SER 37 -4.908 -12.219 0.258 1.00 0.00 ATOM 281 N MET 38 -3.754 -12.891 0.425 1.00 0.00 ATOM 282 CA MET 38 -2.511 -12.144 0.220 1.00 0.00 ATOM 283 CB MET 38 -1.301 -13.012 0.570 1.00 0.00 ATOM 284 CG MET 38 -1.167 -13.323 2.051 1.00 0.00 ATOM 285 SD MET 38 -0.948 -11.842 3.056 1.00 0.00 ATOM 286 CE MET 38 0.683 -11.317 2.536 1.00 0.00 ATOM 287 O MET 38 -1.825 -10.646 -1.504 1.00 0.00 ATOM 288 C MET 38 -2.399 -11.713 -1.233 1.00 0.00 ATOM 289 N SER 39 -2.912 -12.485 -2.193 1.00 0.00 ATOM 290 CA SER 39 -2.913 -12.049 -3.593 1.00 0.00 ATOM 291 CB SER 39 -3.308 -13.205 -4.514 1.00 0.00 ATOM 292 OG SER 39 -4.649 -13.601 -4.288 1.00 0.00 ATOM 293 O SER 39 -3.667 -9.998 -4.587 1.00 0.00 ATOM 294 C SER 39 -3.910 -10.908 -3.784 1.00 0.00 ATOM 295 N ALA 40 -5.026 -10.891 -3.033 1.00 0.00 ATOM 296 CA ALA 40 -6.018 -9.835 -3.170 1.00 0.00 ATOM 297 CB ALA 40 -7.311 -10.228 -2.474 1.00 0.00 ATOM 298 O ALA 40 -5.570 -7.462 -3.073 1.00 0.00 ATOM 299 C ALA 40 -5.462 -8.576 -2.537 1.00 0.00 ATOM 300 N TYR 41 -4.789 -8.769 -1.407 1.00 0.00 ATOM 301 CA TYR 41 -4.152 -7.667 -0.719 1.00 0.00 ATOM 302 CB TYR 41 -3.545 -8.140 0.603 1.00 0.00 ATOM 303 CG TYR 41 -2.844 -7.049 1.381 1.00 0.00 ATOM 304 CD1 TYR 41 -3.572 -6.121 2.114 1.00 0.00 ATOM 305 CD2 TYR 41 -1.459 -6.951 1.380 1.00 0.00 ATOM 306 CE1 TYR 41 -2.941 -5.120 2.829 1.00 0.00 ATOM 307 CE2 TYR 41 -0.811 -5.956 2.088 1.00 0.00 ATOM 308 CZ TYR 41 -1.565 -5.038 2.816 1.00 0.00 ATOM 309 OH TYR 41 -0.935 -4.042 3.526 1.00 0.00 ATOM 310 O TYR 41 -2.882 -5.847 -1.606 1.00 0.00 ATOM 311 C TYR 41 -3.033 -7.073 -1.586 1.00 0.00 ATOM 312 N ILE 42 -2.259 -7.899 -2.259 1.00 0.00 ATOM 313 CA ILE 42 -1.216 -7.427 -3.155 1.00 0.00 ATOM 314 CB ILE 42 -0.366 -8.592 -3.696 1.00 0.00 ATOM 315 CG1 ILE 42 0.438 -9.236 -2.564 1.00 0.00 ATOM 316 CG2 ILE 42 0.606 -8.096 -4.756 1.00 0.00 ATOM 317 CD1 ILE 42 1.108 -10.535 -2.953 1.00 0.00 ATOM 318 O ILE 42 -1.316 -5.606 -4.737 1.00 0.00 ATOM 319 C ILE 42 -1.806 -6.693 -4.361 1.00 0.00 ATOM 320 N ARG 43 -2.893 -7.264 -4.901 1.00 0.00 ATOM 321 CA ARG 43 -3.630 -6.745 -6.060 1.00 0.00 ATOM 322 CB ARG 43 -4.772 -7.690 -6.436 1.00 0.00 ATOM 323 CG ARG 43 -5.574 -7.244 -7.648 1.00 0.00 ATOM 324 CD ARG 43 -6.639 -8.265 -8.012 1.00 0.00 ATOM 325 NE ARG 43 -7.427 -7.846 -9.168 1.00 0.00 ATOM 326 CZ ARG 43 -8.460 -8.525 -9.654 1.00 0.00 ATOM 327 NH1 ARG 43 -9.118 -8.067 -10.711 1.00 0.00 ATOM 328 NH2 ARG 43 -8.834 -9.663 -9.083 1.00 0.00 ATOM 329 O ARG 43 -3.991 -4.377 -6.408 1.00 0.00 ATOM 330 C ARG 43 -4.205 -5.381 -5.713 1.00 0.00 ATOM 331 N ARG 44 -4.862 -5.392 -4.539 1.00 0.00 ATOM 332 CA ARG 44 -5.528 -4.184 -4.043 1.00 0.00 ATOM 333 CB ARG 44 -6.413 -4.455 -2.810 1.00 0.00 ATOM 334 CG ARG 44 -7.620 -5.360 -3.137 1.00 0.00 ATOM 335 CD ARG 44 -8.510 -5.476 -1.910 1.00 0.00 ATOM 336 NE ARG 44 -9.758 -6.205 -2.104 1.00 0.00 ATOM 337 CZ ARG 44 -10.618 -6.519 -1.142 1.00 0.00 ATOM 338 NH1 ARG 44 -10.381 -6.177 0.114 1.00 0.00 ATOM 339 NH2 ARG 44 -11.731 -7.195 -1.437 1.00 0.00 ATOM 340 O ARG 44 -4.663 -1.955 -4.141 1.00 0.00 ATOM 341 C ARG 44 -4.485 -3.112 -3.782 1.00 0.00 ATOM 342 N ILE 45 -3.340 -3.449 -3.177 1.00 0.00 ATOM 343 CA ILE 45 -2.293 -2.446 -2.938 1.00 0.00 ATOM 344 CB ILE 45 -1.168 -3.006 -2.047 1.00 0.00 ATOM 345 CG1 ILE 45 -1.692 -3.283 -0.637 1.00 0.00 ATOM 346 CG2 ILE 45 -0.021 -2.012 -1.950 1.00 0.00 ATOM 347 CD1 ILE 45 -2.218 -2.054 0.071 1.00 0.00 ATOM 348 O ILE 45 -1.467 -0.788 -4.495 1.00 0.00 ATOM 349 C ILE 45 -1.662 -1.992 -4.254 1.00 0.00 ATOM 350 N ILE 46 -1.330 -2.915 -5.164 1.00 0.00 ATOM 351 CA ILE 46 -0.686 -2.588 -6.441 1.00 0.00 ATOM 352 CB ILE 46 -0.412 -3.853 -7.275 1.00 0.00 ATOM 353 CG1 ILE 46 0.650 -4.721 -6.595 1.00 0.00 ATOM 354 CG2 ILE 46 0.089 -3.479 -8.661 1.00 0.00 ATOM 355 CD1 ILE 46 0.803 -6.094 -7.211 1.00 0.00 ATOM 356 O ILE 46 -1.098 -0.635 -7.712 1.00 0.00 ATOM 357 C ILE 46 -1.585 -1.667 -7.255 1.00 0.00 ATOM 358 N LEU 47 -2.868 -1.988 -7.386 1.00 0.00 ATOM 359 CA LEU 47 -3.770 -1.190 -8.211 1.00 0.00 ATOM 360 CB LEU 47 -5.128 -1.881 -8.344 1.00 0.00 ATOM 361 CG LEU 47 -5.161 -3.153 -9.196 1.00 0.00 ATOM 362 CD1 LEU 47 -6.535 -3.803 -9.138 1.00 0.00 ATOM 363 CD2 LEU 47 -4.846 -2.834 -10.649 1.00 0.00 ATOM 364 O LEU 47 -3.952 1.178 -8.321 1.00 0.00 ATOM 365 C LEU 47 -3.984 0.169 -7.592 1.00 0.00 ATOM 366 N ASN 48 -4.109 0.227 -6.260 1.00 0.00 ATOM 367 CA ASN 48 -4.186 1.532 -5.570 1.00 0.00 ATOM 368 CB ASN 48 -4.539 1.338 -4.094 1.00 0.00 ATOM 369 CG ASN 48 -5.991 0.952 -3.888 1.00 0.00 ATOM 370 ND2 ASN 48 -6.691 0.684 -4.984 1.00 0.00 ATOM 371 OD1 ASN 48 -6.474 0.897 -2.757 1.00 0.00 ATOM 372 O ASN 48 -2.795 3.465 -5.808 1.00 0.00 ATOM 373 C ASN 48 -2.849 2.236 -5.666 1.00 0.00 ATOM 374 N HIS 49 -1.737 1.504 -5.540 1.00 0.00 ATOM 375 CA HIS 49 -0.409 2.095 -5.682 1.00 0.00 ATOM 376 CB HIS 49 0.670 1.072 -5.314 1.00 0.00 ATOM 377 CG HIS 49 2.064 1.607 -5.430 1.00 0.00 ATOM 378 CD2 HIS 49 2.993 1.463 -6.404 1.00 0.00 ATOM 379 ND1 HIS 49 2.627 2.434 -4.481 1.00 0.00 ATOM 380 CE1 HIS 49 3.844 2.778 -4.867 1.00 0.00 ATOM 381 NE2 HIS 49 4.091 2.203 -6.031 1.00 0.00 ATOM 382 O HIS 49 0.356 3.736 -7.268 1.00 0.00 ATOM 383 C HIS 49 -0.141 2.619 -7.096 1.00 0.00 ATOM 384 N LEU 50 -0.456 1.814 -8.107 1.00 0.00 ATOM 385 CA LEU 50 -0.223 2.234 -9.482 1.00 0.00 ATOM 386 CB LEU 50 -0.357 1.051 -10.446 1.00 0.00 ATOM 387 CG LEU 50 0.715 -0.037 -10.314 1.00 0.00 ATOM 388 CD1 LEU 50 0.529 -1.043 -11.444 1.00 0.00 ATOM 389 CD2 LEU 50 2.119 0.573 -10.388 1.00 0.00 ATOM 390 O LEU 50 -0.791 4.216 -10.680 1.00 0.00 ATOM 391 C LEU 50 -1.165 3.353 -9.893 1.00 0.00 ATOM 392 N GLU 51 -2.393 3.345 -9.371 1.00 0.00 ATOM 393 CA GLU 51 -3.342 4.395 -9.683 1.00 0.00 ATOM 394 CB GLU 51 -4.770 3.929 -9.427 1.00 0.00 ATOM 395 CG GLU 51 -5.182 2.863 -10.440 1.00 0.00 ATOM 396 CD GLU 51 -6.644 2.498 -10.372 1.00 0.00 ATOM 397 OE1 GLU 51 -7.478 3.260 -10.909 1.00 0.00 ATOM 398 OE2 GLU 51 -6.952 1.433 -9.798 1.00 0.00 ATOM 399 O GLU 51 -2.348 5.477 -7.792 1.00 0.00 ATOM 400 C GLU 51 -2.949 5.610 -8.859 1.00 0.00 ATOM 401 N ASP 52 -3.256 6.790 -9.379 1.00 0.00 ATOM 402 CA ASP 52 -2.886 8.050 -8.747 1.00 0.00 ATOM 403 CB ASP 52 -3.586 9.211 -9.466 1.00 0.00 ATOM 404 CG ASP 52 -3.215 9.296 -10.955 1.00 0.00 ATOM 405 OD1 ASP 52 -2.416 8.460 -11.448 1.00 0.00 ATOM 406 OD2 ASP 52 -3.731 10.200 -11.644 1.00 0.00 ATOM 407 O ASP 52 -2.206 8.732 -6.558 1.00 0.00 ATOM 408 C ASP 52 -3.052 8.148 -7.233 1.00 0.00 ATOM 409 N ASP 53 -4.078 7.519 -6.680 1.00 0.00 ATOM 410 CA ASP 53 -4.339 7.560 -5.242 1.00 0.00 ATOM 411 CB ASP 53 -5.648 6.834 -4.911 1.00 0.00 ATOM 412 CG ASP 53 -6.830 7.363 -5.711 1.00 0.00 ATOM 413 OD1 ASP 53 -6.785 8.540 -6.141 1.00 0.00 ATOM 414 OD2 ASP 53 -7.808 6.603 -5.918 1.00 0.00 ATOM 415 O ASP 53 -2.915 7.383 -3.321 1.00 0.00 ATOM 416 C ASP 53 -3.203 6.937 -4.433 1.00 0.00 TER END