PFRMAT TS TARGET T0207 AUTHOR 4204-4258-2837 METHOD The SAM-T04 human predictions for CASP6 use a very similar method to METHOD the SAM-T02 method in CASP5. METHOD METHOD We start with a fully automated method: METHOD METHOD Use the SAM-T2K and SAM-T04 methods for finding homologs of the METHOD target and aligning them. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. Different neural nets are used for the METHOD SAM-T2K alignments and the SAM-T04 alignments. METHOD We currently use 7 local-structure alphabets: METHOD DSSP METHOD STRIDE METHOD STR2 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 BYS a discretization of Ramachandran plots, due to Bystroff METHOD CB_burial_14_7 a 7-state discretization of the number of C_beta METHOD atoms in a 14 Angstrom radius sphere around the C_beta. METHOD DSSP_EHL2 CASP's collapse of the DSSP alphabet METHOD DSSP_EHL2 is not predicted directly by a METHOD neural net, but is computed as a weighted METHOD average of the other backbone alphabet predictions. METHOD METHOD We make 2-track HMMs with each alphabet (1.0 amino acid + 0.3 local structure) METHOD and use them to score a template library of 6400 (t04) or 9900 (t2k) 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 We also made a few 3-track HMMs (AA, str2, CB_burial_14_7) for METHOD finding and aligning more remote homologs. METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence (for early targets, only METHOD t2k template library was searched this way). 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. Ranking was METHOD separate for predictions from the t2k and t04 multiple alignments. METHOD METHOD Alignments of the target to the top templates were made using METHOD several different alignment methods (mainly using the SAM hmmscore METHOD program, but a few alignments were made with Bob Edgar's MUSCLE METHOD profile-profile aligner). METHOD METHOD Generate fragments (short 9-residue alignments for each position) METHOD using SAM's "fragfinder" program and the 3-track HMM. METHOD METHOD Then the "undertaker" program (named because it optimizes burial) METHOD is used to try to combine the alignments and the fragments into METHOD a consistent 3D model. No single alignment or parent template METHOD was used, though in many cases one had much more influence than METHOD the others. The alignment scores were not passed to undertaker, METHOD but were used only to pick the set of alignments and fragments METHOD that undertaker would see. METHOD METHOD After the initial automatic run was finished, the results were METHOD examined by hand, and various tweaks were made to the undertaker METHOD cost function to improve the models. Many of the tweaks consisted of METHOD adding specific Hbonds, SSbonds, or distance constraints, to make the METHOD model look better to us. METHOD METHOD Undertaker uses a genetic algorithm with about 28 different operators METHOD to minimize its cost function. The cost function has many components, METHOD including various definitions of burial and compactness, sidechain METHOD rotamer preferences, steric clashes, chain breaks, predicted local METHOD backbone conformation, hydrogen bonding, disulfide bonds, and user METHOD specified constraints. The relative weights of these components were METHOD tweaked for each target, as we have not found a generally applicable METHOD set of weights. METHOD METHOD Because undertaker does not (yet) handle multimers, we sometimes added METHOD "scaffolding" constraints by hand to try to retain structure in METHOD dimerization interfaces. METHOD METHOD For multiple-domain models, we generally broke the sequence into METHOD chunks (often somewhat arbitrary overlapping chunks), and did the full METHOD method for each subchain. The alignments found were all tossed into METHOD the undertaker conformation search. In some cases, we performed METHOD undertaker runs for the subchains, and cut-and-pasted the pieces into METHOD one PDB file (with bad breaks) and let undertaker try to assemble the METHOD pieces. METHOD METHOD This (incomplete) model is taken directly from alignment to 1h75A, METHOD using SCWRL to optimize the sidechains. METHOD REMARK 6 REMARK 6 T0207 model 3 Sun Jun 20 18:48:55 2004 MODEL 3 PARENT 1h75_A ATOM 1 N MET 1 4.274 120.117 54.229 1.00 0.00 ATOM 2 CA MET 1 4.148 121.247 53.261 1.00 0.00 ATOM 3 CB MET 1 5.439 122.066 53.223 1.00 0.00 ATOM 4 CG MET 1 5.729 122.827 54.507 1.00 0.00 ATOM 5 SD MET 1 7.233 123.816 54.406 1.00 0.00 ATOM 6 CE MET 1 8.484 122.557 54.638 1.00 0.00 ATOM 7 O MET 1 4.646 119.927 51.329 1.00 0.00 ATOM 8 C MET 1 3.873 120.716 51.861 1.00 0.00 ATOM 9 N ALA 2 2.777 121.173 51.270 1.00 0.00 ATOM 10 CA ALA 2 2.381 120.747 49.937 1.00 0.00 ATOM 11 CB ALA 2 0.901 121.018 49.712 1.00 0.00 ATOM 12 O ALA 2 3.303 122.706 48.905 1.00 0.00 ATOM 13 C ALA 2 3.163 121.488 48.848 1.00 0.00 ATOM 14 N LEU 3 3.676 120.739 47.875 1.00 0.00 ATOM 15 CA LEU 3 4.406 121.311 46.737 1.00 0.00 ATOM 16 CB LEU 3 5.812 120.713 46.648 1.00 0.00 ATOM 17 CG LEU 3 6.671 121.173 45.469 1.00 0.00 ATOM 18 CD1 LEU 3 6.964 122.662 45.564 1.00 0.00 ATOM 19 CD2 LEU 3 7.997 120.428 45.446 1.00 0.00 ATOM 20 O LEU 3 3.296 119.777 45.263 1.00 0.00 ATOM 21 C LEU 3 3.580 120.955 45.504 1.00 0.00 ATOM 22 N THR 4 3.140 121.961 44.761 1.00 0.00 ATOM 23 CA THR 4 2.371 121.699 43.551 1.00 0.00 ATOM 24 CB THR 4 0.990 122.381 43.603 1.00 0.00 ATOM 25 CG2 THR 4 0.209 122.100 42.328 1.00 0.00 ATOM 26 OG1 THR 4 0.248 121.880 44.721 1.00 0.00 ATOM 27 O THR 4 3.642 123.371 42.405 1.00 0.00 ATOM 28 C THR 4 3.146 122.241 42.360 1.00 0.00 ATOM 29 N LEU 5 3.267 121.430 41.312 1.00 0.00 ATOM 30 CA LEU 5 3.964 121.879 40.110 1.00 0.00 ATOM 31 CB LEU 5 5.044 120.872 39.710 1.00 0.00 ATOM 32 CG LEU 5 5.824 121.186 38.431 1.00 0.00 ATOM 33 CD1 LEU 5 6.635 122.461 38.595 1.00 0.00 ATOM 34 CD2 LEU 5 6.780 120.052 38.093 1.00 0.00 ATOM 35 O LEU 5 2.280 120.985 38.681 1.00 0.00 ATOM 36 C LEU 5 2.910 121.991 39.018 1.00 0.00 ATOM 37 N TYR 6 2.703 123.203 38.498 1.00 0.00 ATOM 38 CA TYR 6 1.744 123.413 37.400 1.00 0.00 ATOM 39 CB TYR 6 1.173 124.833 37.451 1.00 0.00 ATOM 40 CG TYR 6 0.241 125.075 38.616 1.00 0.00 ATOM 41 CD1 TYR 6 0.714 125.614 39.807 1.00 0.00 ATOM 42 CD2 TYR 6 -1.110 124.763 38.523 1.00 0.00 ATOM 43 CE1 TYR 6 -0.132 125.839 40.875 1.00 0.00 ATOM 44 CE2 TYR 6 -1.970 124.982 39.583 1.00 0.00 ATOM 45 CZ TYR 6 -1.468 125.525 40.765 1.00 0.00 ATOM 46 OH TYR 6 -2.313 125.748 41.830 1.00 0.00 ATOM 47 O TYR 6 3.575 123.874 35.907 1.00 0.00 ATOM 48 C TYR 6 2.572 123.184 36.153 1.00 0.00 ATOM 49 N GLN 7 2.115 122.249 35.322 1.00 0.00 ATOM 50 CA GLN 7 2.914 121.831 34.191 1.00 0.00 ATOM 51 CB GLN 7 3.526 120.454 34.447 1.00 0.00 ATOM 52 CG GLN 7 2.508 119.328 34.534 1.00 0.00 ATOM 53 CD GLN 7 3.146 117.987 34.840 1.00 0.00 ATOM 54 OE1 GLN 7 4.370 117.870 34.897 1.00 0.00 ATOM 55 NE2 GLN 7 2.315 116.971 35.041 1.00 0.00 ATOM 56 O GLN 7 1.016 121.889 32.711 1.00 0.00 ATOM 57 C GLN 7 2.221 121.694 32.830 1.00 0.00 ATOM 58 N ARG 8 3.015 121.340 31.824 1.00 0.00 ATOM 59 CA ARG 8 2.549 121.148 30.448 1.00 0.00 ATOM 60 CB ARG 8 2.672 122.449 29.654 1.00 0.00 ATOM 61 CG ARG 8 2.122 122.368 28.240 1.00 0.00 ATOM 62 CD ARG 8 2.188 123.717 27.542 1.00 0.00 ATOM 63 NE ARG 8 1.569 123.681 26.219 1.00 0.00 ATOM 64 CZ ARG 8 1.264 124.761 25.508 1.00 0.00 ATOM 65 NH1 ARG 8 0.702 124.632 24.314 1.00 0.00 ATOM 66 NH2 ARG 8 1.522 125.969 25.992 1.00 0.00 ATOM 67 O ARG 8 4.593 119.935 30.137 1.00 0.00 ATOM 68 C ARG 8 3.419 120.062 29.802 1.00 0.00 ATOM 69 N ASP 9 2.852 119.271 28.890 1.00 0.00 ATOM 70 CA ASP 9 3.640 118.231 28.225 1.00 0.00 ATOM 71 CB ASP 9 2.721 117.248 27.495 1.00 0.00 ATOM 72 CG ASP 9 1.965 116.341 28.445 1.00 0.00 ATOM 73 OD1 ASP 9 2.304 116.326 29.647 1.00 0.00 ATOM 74 OD2 ASP 9 1.034 115.647 27.988 1.00 0.00 ATOM 75 O ASP 9 4.296 120.036 26.798 1.00 0.00 ATOM 76 C ASP 9 4.564 118.920 27.224 1.00 0.00 ATOM 77 N ASP 10 5.671 118.274 26.878 1.00 0.00 ATOM 78 CA ASP 10 6.613 118.851 25.921 1.00 0.00 ATOM 79 CB ASP 10 5.901 119.207 24.614 1.00 0.00 ATOM 80 CG ASP 10 5.307 117.994 23.925 1.00 0.00 ATOM 81 OD1 ASP 10 6.023 116.980 23.789 1.00 0.00 ATOM 82 OD2 ASP 10 4.127 118.059 23.519 1.00 0.00 ATOM 83 O ASP 10 7.762 120.961 25.701 1.00 0.00 ATOM 84 C ASP 10 7.263 120.126 26.463 1.00 0.00 ATOM 85 N CYS 11 7.255 120.266 27.786 1.00 0.00 ATOM 86 CA CYS 11 7.840 121.431 28.445 1.00 0.00 ATOM 87 CB CYS 11 6.869 122.006 29.479 1.00 0.00 ATOM 88 SG CYS 11 7.458 123.503 30.303 1.00 0.00 ATOM 89 O CYS 11 9.076 120.210 30.120 1.00 0.00 ATOM 90 C CYS 11 9.124 120.944 29.127 1.00 0.00 ATOM 91 N HIS 12 10.270 121.336 28.578 1.00 0.00 ATOM 92 CA HIS 12 11.563 120.905 29.112 1.00 0.00 ATOM 93 CB HIS 12 12.705 121.422 28.237 1.00 0.00 ATOM 94 CG HIS 12 12.809 120.735 26.911 1.00 0.00 ATOM 95 CD2 HIS 12 12.676 121.139 25.518 1.00 0.00 ATOM 96 ND1 HIS 12 13.096 119.393 26.789 1.00 0.00 ATOM 97 CE1 HIS 12 13.122 119.067 25.484 1.00 0.00 ATOM 98 NE2 HIS 12 12.872 120.110 24.717 1.00 0.00 ATOM 99 O HIS 12 12.323 120.636 31.378 1.00 0.00 ATOM 100 C HIS 12 11.835 121.402 30.534 1.00 0.00 ATOM 101 N LEU 13 11.521 122.666 30.802 1.00 0.00 ATOM 102 CA LEU 13 11.749 123.207 32.144 1.00 0.00 ATOM 103 CB LEU 13 11.453 124.707 32.176 1.00 0.00 ATOM 104 CG LEU 13 12.407 125.604 31.385 1.00 0.00 ATOM 105 CD1 LEU 13 11.910 127.041 31.374 1.00 0.00 ATOM 106 CD2 LEU 13 13.797 125.585 32.001 1.00 0.00 ATOM 107 O LEU 13 11.224 122.455 34.367 1.00 0.00 ATOM 108 C LEU 13 10.861 122.538 33.180 1.00 0.00 ATOM 109 N CYS 14 9.697 122.063 32.745 1.00 0.00 ATOM 110 CA CYS 14 8.778 121.375 33.639 1.00 0.00 ATOM 111 CB CYS 14 7.427 121.156 32.955 1.00 0.00 ATOM 112 SG CYS 14 6.464 122.668 32.706 1.00 0.00 ATOM 113 O CYS 14 9.375 119.615 35.182 1.00 0.00 ATOM 114 C CYS 14 9.377 120.020 34.014 1.00 0.00 ATOM 115 N ASP 15 9.866 119.304 33.006 1.00 0.00 ATOM 116 CA ASP 15 10.470 117.994 33.238 1.00 0.00 ATOM 117 CB ASP 15 10.884 117.351 31.913 1.00 0.00 ATOM 118 CG ASP 15 9.698 116.867 31.106 1.00 0.00 ATOM 119 OD1 ASP 15 8.581 116.809 31.664 1.00 0.00 ATOM 120 OD2 ASP 15 9.883 116.543 29.913 1.00 0.00 ATOM 121 O ASP 15 11.917 117.335 35.048 1.00 0.00 ATOM 122 C ASP 15 11.710 118.134 34.120 1.00 0.00 ATOM 123 N GLN 16 12.524 119.158 33.856 1.00 0.00 ATOM 124 CA GLN 16 13.730 119.381 34.656 1.00 0.00 ATOM 125 CB GLN 16 14.476 120.624 34.168 1.00 0.00 ATOM 126 CG GLN 16 15.143 120.455 32.813 1.00 0.00 ATOM 127 CD GLN 16 15.773 121.738 32.310 1.00 0.00 ATOM 128 OE1 GLN 16 15.640 122.792 32.931 1.00 0.00 ATOM 129 NE2 GLN 16 16.464 121.653 31.179 1.00 0.00 ATOM 130 O GLN 16 13.998 119.070 37.043 1.00 0.00 ATOM 131 C GLN 16 13.343 119.579 36.124 1.00 0.00 ATOM 132 N ALA 17 12.273 120.327 36.344 1.00 0.00 ATOM 133 CA ALA 17 11.812 120.595 37.705 1.00 0.00 ATOM 134 CB ALA 17 10.637 121.561 37.686 1.00 0.00 ATOM 135 O ALA 17 11.696 119.116 39.599 1.00 0.00 ATOM 136 C ALA 17 11.350 119.330 38.431 1.00 0.00 ATOM 137 N VAL 18 10.569 118.497 37.749 1.00 0.00 ATOM 138 CA VAL 18 10.067 117.251 38.320 1.00 0.00 ATOM 139 CB VAL 18 9.179 116.490 37.319 1.00 0.00 ATOM 140 CG1 VAL 18 8.831 115.109 37.857 1.00 0.00 ATOM 141 CG2 VAL 18 7.885 117.248 37.070 1.00 0.00 ATOM 142 O VAL 18 11.310 115.824 39.814 1.00 0.00 ATOM 143 C VAL 18 11.245 116.353 38.703 1.00 0.00 ATOM 144 N GLU 19 12.167 116.190 37.769 1.00 0.00 ATOM 145 CA GLU 19 13.356 115.374 37.980 1.00 0.00 ATOM 146 CB GLU 19 14.246 115.392 36.735 1.00 0.00 ATOM 147 CG GLU 19 13.670 114.630 35.551 1.00 0.00 ATOM 148 CD GLU 19 14.517 114.772 34.302 1.00 0.00 ATOM 149 OE1 GLU 19 15.513 115.525 34.339 1.00 0.00 ATOM 150 OE2 GLU 19 14.184 114.130 33.282 1.00 0.00 ATOM 151 O GLU 19 14.693 115.115 39.966 1.00 0.00 ATOM 152 C GLU 19 14.183 115.895 39.161 1.00 0.00 ATOM 153 N ALA 20 14.322 117.214 39.254 1.00 0.00 ATOM 154 CA ALA 20 15.098 117.820 40.336 1.00 0.00 ATOM 155 CB ALA 20 15.171 119.329 40.156 1.00 0.00 ATOM 156 O ALA 20 15.145 117.234 42.677 1.00 0.00 ATOM 157 C ALA 20 14.451 117.522 41.681 1.00 0.00 ATOM 158 N LEU 21 13.126 117.602 41.726 1.00 0.00 ATOM 159 CA LEU 21 12.432 117.318 42.980 1.00 0.00 ATOM 160 CB LEU 21 10.945 117.655 42.857 1.00 0.00 ATOM 161 CG LEU 21 10.595 119.140 42.737 1.00 0.00 ATOM 162 CD1 LEU 21 9.112 119.320 42.444 1.00 0.00 ATOM 163 CD2 LEU 21 10.916 119.874 44.030 1.00 0.00 ATOM 164 O LEU 21 12.762 115.485 44.510 1.00 0.00 ATOM 165 C LEU 21 12.565 115.834 43.344 1.00 0.00 ATOM 166 N ALA 22 12.456 114.963 42.347 1.00 0.00 ATOM 167 CA ALA 22 12.585 113.537 42.598 1.00 0.00 ATOM 168 CB ALA 22 12.297 112.747 41.330 1.00 0.00 ATOM 169 O ALA 22 14.192 112.337 43.925 1.00 0.00 ATOM 170 C ALA 22 14.000 113.206 43.065 1.00 0.00 ATOM 171 N GLN 23 14.986 113.911 42.516 1.00 0.00 ATOM 172 CA GLN 23 16.372 113.674 42.880 1.00 0.00 ATOM 173 CB GLN 23 17.306 114.534 42.026 1.00 0.00 ATOM 174 CG GLN 23 17.385 114.104 40.570 1.00 0.00 ATOM 175 CD GLN 23 18.288 115.001 39.746 1.00 0.00 ATOM 176 OE1 GLN 23 18.902 115.931 40.272 1.00 0.00 ATOM 177 NE2 GLN 23 18.372 114.726 38.451 1.00 0.00 ATOM 178 O GLN 23 17.545 113.490 44.963 1.00 0.00 ATOM 179 C GLN 23 16.619 114.018 44.352 1.00 0.00 ATOM 180 N ALA 24 15.774 114.879 44.914 1.00 0.00 ATOM 181 CA ALA 24 15.910 115.304 46.316 1.00 0.00 ATOM 182 CB ALA 24 15.689 116.804 46.439 1.00 0.00 ATOM 183 O ALA 24 14.818 115.021 48.442 1.00 0.00 ATOM 184 C ALA 24 14.925 114.644 47.265 1.00 0.00 ATOM 185 N ARG 25 14.190 113.667 46.749 1.00 0.00 ATOM 186 CA ARG 25 13.221 112.954 47.562 1.00 0.00 ATOM 187 CB ARG 25 13.881 112.416 48.833 1.00 0.00 ATOM 188 CG ARG 25 15.013 111.433 48.577 1.00 0.00 ATOM 189 CD ARG 25 15.652 110.976 49.878 1.00 0.00 ATOM 190 NE ARG 25 16.827 110.139 49.645 1.00 0.00 ATOM 191 CZ ARG 25 17.579 109.622 50.612 1.00 0.00 ATOM 192 NH1 ARG 25 18.628 108.872 50.305 1.00 0.00 ATOM 193 NH2 ARG 25 17.280 109.857 51.881 1.00 0.00 ATOM 194 O ARG 25 11.475 113.515 49.104 1.00 0.00 ATOM 195 C ARG 25 12.029 113.774 48.031 1.00 0.00 ATOM 196 N ALA 26 11.619 114.764 47.238 1.00 0.00 ATOM 197 CA ALA 26 10.466 115.589 47.599 1.00 0.00 ATOM 198 CB ALA 26 10.589 116.972 46.979 1.00 0.00 ATOM 199 O ALA 26 9.080 114.341 46.076 1.00 0.00 ATOM 200 C ALA 26 9.140 114.985 47.117 1.00 0.00 ATOM 201 N GLY 27 8.076 115.189 47.884 1.00 0.00 ATOM 202 CA GLY 27 6.772 114.708 47.449 1.00 0.00 ATOM 203 O GLY 27 6.156 117.002 47.432 1.00 0.00 ATOM 204 C GLY 27 6.082 115.923 46.865 1.00 0.00 ATOM 205 N ALA 28 5.425 115.747 45.722 1.00 0.00 ATOM 206 CA ALA 28 4.723 116.859 45.092 1.00 0.00 ATOM 207 CB ALA 28 5.668 117.640 44.189 1.00 0.00 ATOM 208 O ALA 28 3.495 115.163 43.938 1.00 0.00 ATOM 209 C ALA 28 3.572 116.351 44.256 1.00 0.00 ATOM 210 N PHE 29 2.665 117.262 43.922 1.00 0.00 ATOM 211 CA PHE 29 1.526 116.945 43.084 1.00 0.00 ATOM 212 CB PHE 29 0.223 117.347 43.778 1.00 0.00 ATOM 213 CG PHE 29 -0.074 116.552 45.016 1.00 0.00 ATOM 214 CD1 PHE 29 0.323 117.010 46.261 1.00 0.00 ATOM 215 CD2 PHE 29 -0.751 115.348 44.938 1.00 0.00 ATOM 216 CE1 PHE 29 0.048 116.276 47.402 1.00 0.00 ATOM 217 CE2 PHE 29 -1.025 114.616 46.078 1.00 0.00 ATOM 218 CZ PHE 29 -0.628 115.076 47.306 1.00 0.00 ATOM 219 O PHE 29 2.364 118.789 41.792 1.00 0.00 ATOM 220 C PHE 29 1.716 117.735 41.802 1.00 0.00 ATOM 221 N PHE 30 1.192 117.207 40.706 1.00 0.00 ATOM 222 CA PHE 30 1.315 117.902 39.444 1.00 0.00 ATOM 223 CB PHE 30 2.065 117.039 38.427 1.00 0.00 ATOM 224 CG PHE 30 3.489 116.752 38.809 1.00 0.00 ATOM 225 CD1 PHE 30 3.813 115.612 39.523 1.00 0.00 ATOM 226 CD2 PHE 30 4.504 117.621 38.453 1.00 0.00 ATOM 227 CE1 PHE 30 5.123 115.347 39.875 1.00 0.00 ATOM 228 CE2 PHE 30 5.815 117.358 38.805 1.00 0.00 ATOM 229 CZ PHE 30 6.126 116.226 39.512 1.00 0.00 ATOM 230 O PHE 30 -0.999 117.426 39.128 1.00 0.00 ATOM 231 C PHE 30 -0.066 118.205 38.921 1.00 0.00 ATOM 235 N VAL 32 -0.197 119.355 38.276 1.00 0.00 ATOM 236 CA VAL 32 -1.465 119.755 37.686 1.00 0.00 ATOM 237 CB VAL 32 -2.148 120.861 38.512 1.00 0.00 ATOM 238 CG1 VAL 32 -3.457 121.281 37.863 1.00 0.00 ATOM 239 CG2 VAL 32 -2.444 120.367 39.921 1.00 0.00 ATOM 240 O VAL 32 -0.469 121.274 36.142 1.00 0.00 ATOM 241 C VAL 32 -1.159 120.263 36.303 1.00 0.00 ATOM 242 N PHE 33 -1.673 119.563 35.296 1.00 0.00 ATOM 243 CA PHE 33 -1.467 119.934 33.904 1.00 0.00 ATOM 244 CB PHE 33 -1.794 118.758 32.983 1.00 0.00 ATOM 245 CG PHE 33 -0.782 117.648 33.036 1.00 0.00 ATOM 246 CD1 PHE 33 -0.961 116.571 33.887 1.00 0.00 ATOM 247 CD2 PHE 33 0.346 117.679 32.236 1.00 0.00 ATOM 248 CE1 PHE 33 -0.031 115.548 33.936 1.00 0.00 ATOM 249 CE2 PHE 33 1.276 116.659 32.285 1.00 0.00 ATOM 250 CZ PHE 33 1.090 115.597 33.131 1.00 0.00 ATOM 251 O PHE 33 -3.605 120.948 33.566 1.00 0.00 ATOM 252 C PHE 33 -2.388 121.111 33.570 1.00 0.00 ATOM 253 N ILE 34 -1.809 122.279 33.283 1.00 0.00 ATOM 254 CA ILE 34 -2.590 123.482 33.004 1.00 0.00 ATOM 255 CB ILE 34 -1.691 124.726 32.889 1.00 0.00 ATOM 256 CG1 ILE 34 -0.725 124.578 31.712 1.00 0.00 ATOM 257 CG2 ILE 34 -0.875 124.912 34.160 1.00 0.00 ATOM 258 CD1 ILE 34 0.061 125.834 31.405 1.00 0.00 ATOM 259 O ILE 34 -4.329 124.259 31.533 1.00 0.00 ATOM 260 C ILE 34 -3.403 123.454 31.709 1.00 0.00 ATOM 261 N ASP 35 -3.069 122.539 30.809 1.00 0.00 ATOM 262 CA ASP 35 -3.826 122.422 29.561 1.00 0.00 ATOM 263 CB ASP 35 -2.984 121.734 28.486 1.00 0.00 ATOM 264 CG ASP 35 -1.871 122.619 27.962 1.00 0.00 ATOM 265 OD1 ASP 35 -1.906 123.840 28.228 1.00 0.00 ATOM 266 OD2 ASP 35 -0.961 122.094 27.287 1.00 0.00 ATOM 267 O ASP 35 -6.141 121.839 29.201 1.00 0.00 ATOM 268 C ASP 35 -5.095 121.591 29.816 1.00 0.00 ATOM 269 N ASP 36 -5.000 120.616 30.718 1.00 0.00 ATOM 270 CA ASP 36 -6.138 119.761 31.078 1.00 0.00 ATOM 271 CB ASP 36 -5.647 118.431 31.656 1.00 0.00 ATOM 272 CG ASP 36 -5.036 117.528 30.603 1.00 0.00 ATOM 273 OD1 ASP 36 -5.222 117.808 29.400 1.00 0.00 ATOM 274 OD2 ASP 36 -4.370 116.541 30.981 1.00 0.00 ATOM 275 O ASP 36 -8.192 120.054 32.296 1.00 0.00 ATOM 276 C ASP 36 -7.028 120.430 32.127 1.00 0.00 ATOM 277 N ASP 37 -6.475 121.427 32.823 1.00 0.00 ATOM 278 CA ASP 37 -7.209 122.132 33.881 1.00 0.00 ATOM 279 CB ASP 37 -6.619 121.801 35.254 1.00 0.00 ATOM 280 CG ASP 37 -6.746 120.330 35.602 1.00 0.00 ATOM 281 OD1 ASP 37 -7.889 119.854 35.763 1.00 0.00 ATOM 282 OD2 ASP 37 -5.701 119.657 35.715 1.00 0.00 ATOM 283 O ASP 37 -6.328 124.357 34.302 1.00 0.00 ATOM 284 C ASP 37 -7.108 123.654 33.643 1.00 0.00 ATOM 285 N ALA 38 -7.907 124.181 32.703 1.00 0.00 ATOM 286 CA ALA 38 -7.896 125.612 32.381 1.00 0.00 ATOM 287 CB ALA 38 -8.960 125.929 31.341 1.00 0.00 ATOM 288 O ALA 38 -7.757 127.690 33.552 1.00 0.00 ATOM 289 C ALA 38 -8.168 126.529 33.561 1.00 0.00 ATOM 290 N ALA 39 -8.868 126.028 34.568 1.00 0.00 ATOM 291 CA ALA 39 -9.137 126.835 35.753 1.00 0.00 ATOM 292 CB ALA 39 -9.966 126.047 36.755 1.00 0.00 ATOM 293 O ALA 39 -7.601 128.367 36.826 1.00 0.00 ATOM 294 C ALA 39 -7.786 127.227 36.395 1.00 0.00 ATOM 295 N LEU 40 -6.848 126.284 36.427 1.00 0.00 ATOM 296 CA LEU 40 -5.534 126.545 37.014 1.00 0.00 ATOM 297 CB LEU 40 -4.742 125.244 37.153 1.00 0.00 ATOM 298 CG LEU 40 -5.257 124.245 38.190 1.00 0.00 ATOM 299 CD1 LEU 40 -4.493 122.932 38.100 1.00 0.00 ATOM 300 CD2 LEU 40 -5.091 124.796 39.598 1.00 0.00 ATOM 301 O LEU 40 -4.092 128.429 36.604 1.00 0.00 ATOM 302 C LEU 40 -4.748 127.508 36.118 1.00 0.00 ATOM 303 N GLU 41 -4.822 127.295 34.803 1.00 0.00 ATOM 304 CA GLU 41 -4.119 128.169 33.863 1.00 0.00 ATOM 305 CB GLU 41 -4.417 127.753 32.420 1.00 0.00 ATOM 306 CG GLU 41 -3.690 128.581 31.372 1.00 0.00 ATOM 307 CD GLU 41 -3.984 128.117 29.959 1.00 0.00 ATOM 308 OE1 GLU 41 -4.745 127.140 29.799 1.00 0.00 ATOM 309 OE2 GLU 41 -3.452 128.733 29.010 1.00 0.00 ATOM 310 O GLU 41 -3.770 130.533 34.181 1.00 0.00 ATOM 311 C GLU 41 -4.591 129.610 34.081 1.00 0.00 ATOM 312 N SER 42 -5.913 129.793 34.179 1.00 0.00 ATOM 313 CA SER 42 -6.483 131.127 34.368 1.00 0.00 ATOM 314 CB SER 42 -8.011 131.061 34.379 1.00 0.00 ATOM 315 OG SER 42 -8.514 130.667 33.114 1.00 0.00 ATOM 316 O SER 42 -5.656 132.923 35.734 1.00 0.00 ATOM 317 C SER 42 -6.026 131.733 35.684 1.00 0.00 ATOM 318 N ALA 43 -6.035 130.918 36.738 1.00 0.00 ATOM 319 CA ALA 43 -5.611 131.392 38.061 1.00 0.00 ATOM 320 CB ALA 43 -5.768 130.287 39.095 1.00 0.00 ATOM 321 O ALA 43 -3.789 132.852 38.629 1.00 0.00 ATOM 322 C ALA 43 -4.144 131.825 38.030 1.00 0.00 ATOM 323 N TYR 44 -3.292 131.041 37.366 1.00 0.00 ATOM 324 CA TYR 44 -1.871 131.392 37.276 1.00 0.00 ATOM 325 CB TYR 44 -1.085 130.274 36.585 1.00 0.00 ATOM 326 CG TYR 44 -0.991 129.001 37.394 1.00 0.00 ATOM 327 CD1 TYR 44 -1.908 127.975 37.215 1.00 0.00 ATOM 328 CD2 TYR 44 0.016 128.830 38.336 1.00 0.00 ATOM 329 CE1 TYR 44 -1.829 126.807 37.951 1.00 0.00 ATOM 330 CE2 TYR 44 0.111 127.671 39.082 1.00 0.00 ATOM 331 CZ TYR 44 -0.824 126.655 38.881 1.00 0.00 ATOM 332 OH TYR 44 -0.743 125.494 39.615 1.00 0.00 ATOM 333 O TYR 44 -0.882 133.538 36.813 1.00 0.00 ATOM 334 C TYR 44 -1.696 132.683 36.469 1.00 0.00 ATOM 335 N GLY 45 -0.054 136.669 37.440 1.00 0.00 ATOM 336 CA GLY 45 1.037 137.218 36.655 1.00 0.00 ATOM 337 O GLY 45 3.016 136.783 35.419 1.00 0.00 ATOM 338 C GLY 45 2.079 136.303 36.048 1.00 0.00 ATOM 339 N LEU 46 1.923 134.996 36.204 1.00 0.00 ATOM 340 CA LEU 46 2.905 134.091 35.650 1.00 0.00 ATOM 341 CB LEU 46 2.659 132.665 36.146 1.00 0.00 ATOM 342 CG LEU 46 2.842 132.428 37.646 1.00 0.00 ATOM 343 CD1 LEU 46 2.456 131.003 38.016 1.00 0.00 ATOM 344 CD2 LEU 46 4.292 132.648 38.052 1.00 0.00 ATOM 345 O LEU 46 1.728 134.195 33.554 1.00 0.00 ATOM 346 C LEU 46 2.825 134.098 34.135 1.00 0.00 ATOM 347 N ARG 47 3.986 133.984 33.498 1.00 0.00 ATOM 348 CA ARG 47 4.053 134.020 32.032 1.00 0.00 ATOM 349 CB ARG 47 4.747 135.299 31.558 1.00 0.00 ATOM 350 CG ARG 47 3.968 136.572 31.849 1.00 0.00 ATOM 351 CD ARG 47 4.725 137.802 31.378 1.00 0.00 ATOM 352 NE ARG 47 4.053 139.041 31.766 1.00 0.00 ATOM 353 CZ ARG 47 4.522 140.257 31.510 1.00 0.00 ATOM 354 NH1 ARG 47 3.841 141.325 31.900 1.00 0.00 ATOM 355 NH2 ARG 47 5.670 140.402 30.864 1.00 0.00 ATOM 356 O ARG 47 5.012 132.779 30.205 1.00 0.00 ATOM 357 C ARG 47 4.824 132.851 31.421 1.00 0.00 ATOM 358 N VAL 48 6.049 128.399 32.141 1.00 0.00 ATOM 359 CA VAL 48 5.887 127.180 32.918 1.00 0.00 ATOM 360 CB VAL 48 4.993 126.161 32.187 1.00 0.00 ATOM 361 CG1 VAL 48 3.602 126.734 31.964 1.00 0.00 ATOM 362 CG2 VAL 48 5.588 125.806 30.834 1.00 0.00 ATOM 363 O VAL 48 8.213 126.800 32.457 1.00 0.00 ATOM 364 C VAL 48 7.235 126.535 33.163 1.00 0.00 ATOM 365 N PRO 49 7.318 125.707 34.204 1.00 0.00 ATOM 366 CA PRO 49 6.244 125.377 35.139 1.00 0.00 ATOM 367 CB PRO 49 6.716 124.081 35.802 1.00 0.00 ATOM 368 CG PRO 49 8.203 124.187 35.814 1.00 0.00 ATOM 369 CD PRO 49 8.584 124.865 34.527 1.00 0.00 ATOM 370 O PRO 49 6.825 127.449 36.210 1.00 0.00 ATOM 371 C PRO 49 6.056 126.496 36.162 1.00 0.00 ATOM 372 N VAL 50 5.014 126.370 36.967 1.00 0.00 ATOM 373 CA VAL 50 4.838 127.275 38.081 1.00 0.00 ATOM 374 CB VAL 50 3.510 128.048 37.976 1.00 0.00 ATOM 375 CG1 VAL 50 3.327 128.959 39.181 1.00 0.00 ATOM 376 CG2 VAL 50 3.490 128.904 36.719 1.00 0.00 ATOM 377 O VAL 50 4.147 125.339 39.338 1.00 0.00 ATOM 378 C VAL 50 4.853 126.356 39.297 1.00 0.00 ATOM 379 N LEU 51 5.684 126.683 40.278 1.00 0.00 ATOM 380 CA LEU 51 5.748 125.888 41.490 1.00 0.00 ATOM 381 CB LEU 51 7.193 125.486 41.790 1.00 0.00 ATOM 382 CG LEU 51 7.901 124.649 40.723 1.00 0.00 ATOM 383 CD1 LEU 51 9.350 124.395 41.110 1.00 0.00 ATOM 384 CD2 LEU 51 7.212 123.302 40.552 1.00 0.00 ATOM 385 O LEU 51 5.604 127.870 42.812 1.00 0.00 ATOM 386 C LEU 51 5.209 126.707 42.633 1.00 0.00 ATOM 387 N ARG 52 4.277 126.127 43.380 1.00 0.00 ATOM 388 CA ARG 52 3.701 126.804 44.545 1.00 0.00 ATOM 389 CB ARG 52 2.199 127.022 44.348 1.00 0.00 ATOM 390 CG ARG 52 1.514 127.706 45.520 1.00 0.00 ATOM 391 CD ARG 52 0.038 127.936 45.238 1.00 0.00 ATOM 392 NE ARG 52 -0.650 128.539 46.376 1.00 0.00 ATOM 393 CZ ARG 52 -1.925 128.916 46.366 1.00 0.00 ATOM 394 NH1 ARG 52 -2.465 129.457 47.450 1.00 0.00 ATOM 395 NH2 ARG 52 -2.656 128.752 45.272 1.00 0.00 ATOM 396 O ARG 52 3.594 124.705 45.717 1.00 0.00 ATOM 397 C ARG 52 3.962 125.886 45.732 1.00 0.00 ATOM 398 N ASP 53 4.595 126.426 46.765 1.00 0.00 ATOM 399 CA ASP 53 4.920 125.632 47.936 1.00 0.00 ATOM 400 CB ASP 53 6.277 124.948 47.761 1.00 0.00 ATOM 401 CG ASP 53 6.641 124.065 48.938 1.00 0.00 ATOM 402 OD1 ASP 53 5.791 123.248 49.352 1.00 0.00 ATOM 403 OD2 ASP 53 7.775 124.190 49.446 1.00 0.00 ATOM 404 O ASP 53 5.885 127.349 49.307 1.00 0.00 ATOM 405 C ASP 53 4.970 126.549 49.151 1.00 0.00 ATOM 406 N PRO 54 3.968 126.437 50.015 1.00 0.00 ATOM 407 CA PRO 54 3.950 127.317 51.165 1.00 0.00 ATOM 408 CB PRO 54 5.267 127.015 51.883 1.00 0.00 ATOM 409 CG PRO 54 6.181 126.544 50.804 1.00 0.00 ATOM 410 CD PRO 54 5.323 125.786 49.830 1.00 0.00 ATOM 411 O PRO 54 3.004 129.088 49.881 1.00 0.00 ATOM 412 C PRO 54 3.869 128.758 50.687 1.00 0.00 ATOM 413 N MET 55 4.791 129.601 51.157 1.00 0.00 ATOM 414 CA MET 55 4.831 131.021 50.780 1.00 0.00 ATOM 415 CB MET 55 5.521 131.845 51.869 1.00 0.00 ATOM 416 CG MET 55 4.797 131.839 53.206 1.00 0.00 ATOM 417 SD MET 55 3.113 132.471 53.088 1.00 0.00 ATOM 418 CE MET 55 3.425 134.195 52.711 1.00 0.00 ATOM 419 O MET 55 5.599 132.402 48.995 1.00 0.00 ATOM 420 C MET 55 5.586 131.275 49.482 1.00 0.00 ATOM 421 N GLY 56 6.254 130.250 48.956 1.00 0.00 ATOM 422 CA GLY 56 7.042 130.400 47.739 1.00 0.00 ATOM 423 O GLY 56 5.378 129.249 46.457 1.00 0.00 ATOM 424 C GLY 56 6.233 130.126 46.478 1.00 0.00 ATOM 425 N ARG 57 6.525 130.877 45.425 1.00 0.00 ATOM 426 CA ARG 57 5.831 130.700 44.152 1.00 0.00 ATOM 427 CB ARG 57 4.497 131.449 44.159 1.00 0.00 ATOM 428 CG ARG 57 3.599 131.128 42.975 1.00 0.00 ATOM 429 CD ARG 57 2.245 131.807 43.111 1.00 0.00 ATOM 430 NE ARG 57 1.402 131.582 41.938 1.00 0.00 ATOM 431 CZ ARG 57 0.116 131.914 41.869 1.00 0.00 ATOM 432 NH1 ARG 57 -0.572 131.671 40.761 1.00 0.00 ATOM 433 NH2 ARG 57 -0.478 132.487 42.906 1.00 0.00 ATOM 434 O ARG 57 7.073 132.440 43.082 1.00 0.00 ATOM 435 C ARG 57 6.729 131.253 43.063 1.00 0.00 ATOM 436 N GLU 58 7.113 130.403 42.120 1.00 0.00 ATOM 437 CA GLU 58 8.001 130.849 41.070 1.00 0.00 ATOM 438 CB GLU 58 9.457 130.570 41.446 1.00 0.00 ATOM 439 CG GLU 58 9.950 131.361 42.647 1.00 0.00 ATOM 440 CD GLU 58 10.003 132.852 42.381 1.00 0.00 ATOM 441 OE1 GLU 58 9.964 133.246 41.196 1.00 0.00 ATOM 442 OE2 GLU 58 10.086 133.627 43.356 1.00 0.00 ATOM 443 O GLU 58 6.973 129.122 39.763 1.00 0.00 ATOM 444 C GLU 58 7.693 130.126 39.775 1.00 0.00 ATOM 445 N LEU 59 8.276 130.633 38.700 1.00 0.00 ATOM 446 CA LEU 59 8.076 130.028 37.378 1.00 0.00 ATOM 447 CB LEU 59 7.318 130.987 36.459 1.00 0.00 ATOM 448 CG LEU 59 7.937 132.373 36.266 1.00 0.00 ATOM 449 CD1 LEU 59 9.087 132.315 35.273 1.00 0.00 ATOM 450 CD2 LEU 59 6.903 133.356 35.740 1.00 0.00 ATOM 451 O LEU 59 10.432 130.247 37.082 1.00 0.00 ATOM 452 C LEU 59 9.406 129.692 36.715 1.00 0.00 ATOM 453 N ASP 60 9.362 128.793 35.732 1.00 0.00 ATOM 454 CA ASP 60 10.573 128.373 35.032 1.00 0.00 ATOM 455 CB ASP 60 11.483 129.575 34.768 1.00 0.00 ATOM 456 CG ASP 60 10.921 130.511 33.715 1.00 0.00 ATOM 457 OD1 ASP 60 9.972 130.109 33.010 1.00 0.00 ATOM 458 OD2 ASP 60 11.431 131.645 33.595 1.00 0.00 ATOM 459 O ASP 60 10.924 127.044 36.974 1.00 0.00 ATOM 460 C ASP 60 11.342 127.364 35.860 1.00 0.00 ATOM 464 N PHE 63 12.435 126.838 35.308 1.00 0.00 ATOM 465 CA PHE 63 13.281 125.880 36.022 1.00 0.00 ATOM 466 CB PHE 63 14.086 125.035 35.034 1.00 0.00 ATOM 467 CG PHE 63 14.909 123.961 35.685 1.00 0.00 ATOM 468 CD1 PHE 63 14.324 122.777 36.102 1.00 0.00 ATOM 469 CD2 PHE 63 16.268 124.132 35.880 1.00 0.00 ATOM 470 CE1 PHE 63 15.079 121.789 36.701 1.00 0.00 ATOM 471 CE2 PHE 63 17.025 123.142 36.480 1.00 0.00 ATOM 472 CZ PHE 63 16.437 121.975 36.889 1.00 0.00 ATOM 473 O PHE 63 15.087 127.434 36.428 1.00 0.00 ATOM 474 C PHE 63 14.221 126.691 36.913 1.00 0.00 ATOM 475 N ASP 64 14.032 126.561 38.223 1.00 0.00 ATOM 476 CA ASP 64 14.805 127.293 39.206 1.00 0.00 ATOM 477 CB ASP 64 13.928 128.326 39.918 1.00 0.00 ATOM 478 CG ASP 64 13.390 129.383 38.974 1.00 0.00 ATOM 479 OD1 ASP 64 14.202 130.161 38.430 1.00 0.00 ATOM 480 OD2 ASP 64 12.159 129.433 38.778 1.00 0.00 ATOM 481 O ASP 64 14.807 126.195 41.338 1.00 0.00 ATOM 482 C ASP 64 15.393 126.378 40.270 1.00 0.00 ATOM 483 N ALA 65 16.552 125.777 39.981 1.00 0.00 ATOM 484 CA ALA 65 17.230 124.878 40.921 1.00 0.00 ATOM 485 CB ALA 65 18.600 124.487 40.388 1.00 0.00 ATOM 486 O ALA 65 17.278 124.946 43.323 1.00 0.00 ATOM 487 C ALA 65 17.411 125.565 42.274 1.00 0.00 ATOM 488 N PRO 66 17.737 126.856 42.238 1.00 0.00 ATOM 489 CA PRO 66 17.963 127.580 43.482 1.00 0.00 ATOM 490 CB PRO 66 18.415 128.968 43.026 1.00 0.00 ATOM 491 CG PRO 66 19.022 128.740 41.681 1.00 0.00 ATOM 492 CD PRO 66 18.193 127.671 41.026 1.00 0.00 ATOM 493 O PRO 66 16.828 127.729 45.596 1.00 0.00 ATOM 494 C PRO 66 16.729 127.692 44.357 1.00 0.00 ATOM 498 N TRP 71 15.560 127.788 43.727 1.00 0.00 ATOM 499 CA TRP 71 14.327 127.866 44.504 1.00 0.00 ATOM 500 CB TRP 71 13.197 128.456 43.659 1.00 0.00 ATOM 501 CG TRP 71 13.384 129.906 43.337 1.00 0.00 ATOM 502 CD1 TRP 71 13.777 130.436 42.142 1.00 0.00 ATOM 503 CD2 TRP 71 13.184 131.015 44.222 1.00 0.00 ATOM 504 CE2 TRP 71 13.476 132.187 43.495 1.00 0.00 ATOM 505 CE3 TRP 71 12.788 131.133 45.556 1.00 0.00 ATOM 506 NE1 TRP 71 13.836 131.806 42.227 1.00 0.00 ATOM 507 CZ2 TRP 71 13.384 133.458 44.058 1.00 0.00 ATOM 508 CZ3 TRP 71 12.698 132.396 46.113 1.00 0.00 ATOM 509 CH2 TRP 71 12.993 133.542 45.367 1.00 0.00 ATOM 510 O TRP 71 13.340 126.307 46.058 1.00 0.00 ATOM 511 C TRP 71 13.906 126.464 44.975 1.00 0.00 ATOM 512 N LEU 72 14.194 125.459 44.154 1.00 0.00 ATOM 513 CA LEU 72 13.856 124.086 44.502 1.00 0.00 ATOM 514 CB LEU 72 14.243 123.135 43.367 1.00 0.00 ATOM 515 CG LEU 72 13.418 123.241 42.082 1.00 0.00 ATOM 516 CD1 LEU 72 14.018 122.378 40.985 1.00 0.00 ATOM 517 CD2 LEU 72 11.989 122.778 42.324 1.00 0.00 ATOM 518 O LEU 72 14.100 123.020 46.623 1.00 0.00 ATOM 519 C LEU 72 14.621 123.718 45.759 1.00 0.00 ATOM 520 N ASP 73 15.847 124.218 45.865 1.00 0.00 ATOM 521 CA ASP 73 16.662 123.941 47.029 1.00 0.00 ATOM 522 CB ASP 73 18.074 124.500 46.842 1.00 0.00 ATOM 523 CG ASP 73 18.889 123.703 45.842 1.00 0.00 ATOM 524 OD1 ASP 73 18.459 122.588 45.481 1.00 0.00 ATOM 525 OD2 ASP 73 19.956 124.196 45.420 1.00 0.00 ATOM 526 O ASP 73 16.464 124.149 49.391 1.00 0.00 ATOM 527 C ASP 73 16.092 124.557 48.291 1.00 0.00 ATOM 528 N ALA 74 15.182 125.522 48.147 1.00 0.00 ATOM 529 CA ALA 74 14.569 126.114 49.335 1.00 0.00 ATOM 530 CB ALA 74 13.956 127.464 48.999 1.00 0.00 ATOM 531 O ALA 74 12.884 125.553 50.943 1.00 0.00 ATOM 532 C ALA 74 13.461 125.228 49.907 1.00 0.00 ATOM 533 N ALA 75 13.181 124.113 49.238 1.00 0.00 ATOM 534 CA ALA 75 12.149 123.177 49.680 1.00 0.00 ATOM 535 CB ALA 75 11.487 122.513 48.482 1.00 0.00 ATOM 536 O ALA 75 11.885 121.174 50.976 1.00 0.00 ATOM 537 C ALA 75 12.666 122.038 50.577 1.00 0.00 ATOM 538 N PRO 76 13.962 122.021 50.885 1.00 0.00 ATOM 539 CA PRO 76 14.498 120.954 51.730 1.00 0.00 ATOM 540 CB PRO 76 15.991 121.274 51.828 1.00 0.00 ATOM 541 CG PRO 76 16.077 122.737 51.551 1.00 0.00 ATOM 542 CD PRO 76 14.987 123.040 50.564 1.00 0.00 ATOM 543 O PRO 76 13.553 122.080 53.623 1.00 0.00 ATOM 544 C PRO 76 13.802 121.011 53.075 1.00 0.00 ATOM 545 N HIS 77 13.479 119.845 53.627 1.00 0.00 ATOM 546 CA HIS 77 12.781 119.836 54.913 1.00 0.00 ATOM 547 CB HIS 77 12.358 118.413 55.283 1.00 0.00 ATOM 548 CG HIS 77 11.388 117.802 54.321 1.00 0.00 ATOM 549 CD2 HIS 77 11.422 116.699 53.370 1.00 0.00 ATOM 550 ND1 HIS 77 10.100 118.267 54.167 1.00 0.00 ATOM 551 CE1 HIS 77 9.474 117.522 53.238 1.00 0.00 ATOM 552 NE2 HIS 77 10.260 116.579 52.757 1.00 0.00 ATOM 553 O HIS 77 14.733 120.155 56.282 1.00 0.00 ATOM 554 C HIS 77 13.532 120.340 56.138 1.00 0.00 TER END