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 1ego, METHOD using SCWRL to optimize the sidechains. METHOD METHOD REMARK 6 T0207 model 4 Sun Jun 20 18:48:55 2004 MODEL 4 PARENT 1ego ATOM 1 N MET 1 6.599 118.315 53.891 1.00 0.00 ATOM 2 CA MET 1 6.029 119.465 53.152 1.00 0.00 ATOM 3 CB MET 1 7.119 120.492 52.835 1.00 0.00 ATOM 4 CG MET 1 7.669 121.208 54.057 1.00 0.00 ATOM 5 SD MET 1 8.995 122.359 53.649 1.00 0.00 ATOM 6 CE MET 1 8.074 123.662 52.837 1.00 0.00 ATOM 7 O MET 1 5.671 117.795 51.479 1.00 0.00 ATOM 8 C MET 1 5.426 118.938 51.852 1.00 0.00 ATOM 9 N ALA 2 4.696 119.789 51.165 1.00 0.00 ATOM 10 CA ALA 2 4.035 119.379 49.903 1.00 0.00 ATOM 11 CB ALA 2 2.523 119.457 50.048 1.00 0.00 ATOM 12 O ALA 2 4.696 121.466 48.948 1.00 0.00 ATOM 13 C ALA 2 4.463 120.294 48.756 1.00 0.00 ATOM 14 N LEU 3 4.549 119.758 47.576 1.00 0.00 ATOM 15 CA LEU 3 4.926 120.615 46.415 1.00 0.00 ATOM 16 CB LEU 3 6.315 120.235 45.898 1.00 0.00 ATOM 17 CG LEU 3 7.502 120.654 46.768 1.00 0.00 ATOM 18 CD1 LEU 3 7.605 119.765 47.999 1.00 0.00 ATOM 19 CD2 LEU 3 8.804 120.545 45.991 1.00 0.00 ATOM 20 O LEU 3 3.247 119.404 45.239 1.00 0.00 ATOM 21 C LEU 3 3.906 120.422 45.296 1.00 0.00 ATOM 22 N THR 4 3.769 121.409 44.460 1.00 0.00 ATOM 23 CA THR 4 2.799 121.323 43.327 1.00 0.00 ATOM 24 CB THR 4 1.553 122.192 43.584 1.00 0.00 ATOM 25 CG2 THR 4 0.576 122.077 42.424 1.00 0.00 ATOM 26 OG1 THR 4 0.902 121.753 44.783 1.00 0.00 ATOM 27 O THR 4 4.121 122.879 42.112 1.00 0.00 ATOM 28 C THR 4 3.511 121.817 42.069 1.00 0.00 ATOM 29 N LEU 5 3.459 121.036 41.015 1.00 0.00 ATOM 30 CA LEU 5 4.117 121.474 39.747 1.00 0.00 ATOM 31 CB LEU 5 5.041 120.376 39.217 1.00 0.00 ATOM 32 CG LEU 5 6.184 119.946 40.138 1.00 0.00 ATOM 33 CD1 LEU 5 6.974 118.803 39.519 1.00 0.00 ATOM 34 CD2 LEU 5 7.136 121.104 40.388 1.00 0.00 ATOM 35 O LEU 5 2.276 120.875 38.360 1.00 0.00 ATOM 36 C LEU 5 3.022 121.766 38.718 1.00 0.00 ATOM 37 N TYR 6 2.975 122.986 38.237 1.00 0.00 ATOM 38 CA TYR 6 1.936 123.371 37.236 1.00 0.00 ATOM 39 CB TYR 6 1.372 124.757 37.556 1.00 0.00 ATOM 40 CG TYR 6 0.150 125.123 36.746 1.00 0.00 ATOM 41 CD1 TYR 6 -1.101 124.614 37.072 1.00 0.00 ATOM 42 CD2 TYR 6 0.251 125.977 35.654 1.00 0.00 ATOM 43 CE1 TYR 6 -2.223 124.945 36.336 1.00 0.00 ATOM 44 CE2 TYR 6 -0.861 126.318 34.907 1.00 0.00 ATOM 45 CZ TYR 6 -2.104 125.793 35.256 1.00 0.00 ATOM 46 OH TYR 6 -3.219 126.123 34.522 1.00 0.00 ATOM 47 O TYR 6 2.872 124.445 35.326 1.00 0.00 ATOM 48 C TYR 6 2.594 123.388 35.860 1.00 0.00 ATOM 49 N GLN 7 2.855 122.237 35.324 1.00 0.00 ATOM 50 CA GLN 7 3.515 122.192 33.988 1.00 0.00 ATOM 51 CB GLN 7 5.035 122.096 34.145 1.00 0.00 ATOM 52 CG GLN 7 5.511 120.809 34.800 1.00 0.00 ATOM 53 CD GLN 7 5.594 120.920 36.310 1.00 0.00 ATOM 54 OE1 GLN 7 4.744 121.548 36.942 1.00 0.00 ATOM 55 NE2 GLN 7 6.618 120.307 36.891 1.00 0.00 ATOM 56 O GLN 7 2.126 120.308 33.656 1.00 0.00 ATOM 57 C GLN 7 3.028 120.984 33.217 1.00 0.00 ATOM 58 N ARG 8 3.618 120.736 32.088 1.00 0.00 ATOM 59 CA ARG 8 3.184 119.556 31.286 1.00 0.00 ATOM 60 CB ARG 8 2.615 120.003 29.939 1.00 0.00 ATOM 61 CG ARG 8 1.340 120.825 30.047 1.00 0.00 ATOM 62 CD ARG 8 0.860 121.282 28.678 1.00 0.00 ATOM 63 NE ARG 8 -0.381 122.049 28.761 1.00 0.00 ATOM 64 CZ ARG 8 -0.944 122.672 27.731 1.00 0.00 ATOM 65 NH1 ARG 8 -2.073 123.346 27.901 1.00 0.00 ATOM 66 NH2 ARG 8 -0.376 122.620 26.535 1.00 0.00 ATOM 67 O ARG 8 5.515 119.077 30.956 1.00 0.00 ATOM 68 C ARG 8 4.382 118.635 31.037 1.00 0.00 ATOM 69 N ASP 9 4.104 117.384 30.823 1.00 0.00 ATOM 70 CA ASP 9 5.209 116.419 30.591 1.00 0.00 ATOM 71 CB ASP 9 4.692 114.980 30.665 1.00 0.00 ATOM 72 CG ASP 9 5.805 113.955 30.584 1.00 0.00 ATOM 73 OD1 ASP 9 6.986 114.361 30.567 1.00 0.00 ATOM 74 OD2 ASP 9 5.497 112.746 30.536 1.00 0.00 ATOM 75 O ASP 9 5.598 115.864 28.291 1.00 0.00 ATOM 76 C ASP 9 5.846 116.622 29.209 1.00 0.00 ATOM 77 N ASP 10 6.660 117.638 29.086 1.00 0.00 ATOM 78 CA ASP 10 7.331 117.889 27.766 1.00 0.00 ATOM 79 CB ASP 10 6.511 117.281 26.625 1.00 0.00 ATOM 80 CG ASP 10 7.234 117.342 25.294 1.00 0.00 ATOM 81 OD1 ASP 10 8.364 117.871 25.254 1.00 0.00 ATOM 82 OD2 ASP 10 6.670 116.861 24.288 1.00 0.00 ATOM 83 O ASP 10 7.636 119.750 26.302 1.00 0.00 ATOM 84 C ASP 10 7.502 119.379 27.452 1.00 0.00 ATOM 88 N LEU 13 11.183 123.103 31.225 1.00 0.00 ATOM 89 CA LEU 13 11.089 123.516 32.671 1.00 0.00 ATOM 90 CB LEU 13 10.501 124.924 32.791 1.00 0.00 ATOM 91 CG LEU 13 11.391 126.072 32.312 1.00 0.00 ATOM 92 CD1 LEU 13 10.620 127.383 32.307 1.00 0.00 ATOM 93 CD2 LEU 13 12.598 126.234 33.224 1.00 0.00 ATOM 94 O LEU 13 10.548 122.164 34.573 1.00 0.00 ATOM 95 C LEU 13 10.196 122.569 33.484 1.00 0.00 ATOM 96 N CYS 14 9.064 122.248 32.910 1.00 0.00 ATOM 97 CA CYS 14 8.087 121.347 33.584 1.00 0.00 ATOM 98 CB CYS 14 6.947 120.983 32.631 1.00 0.00 ATOM 99 SG CYS 14 7.477 120.133 31.126 1.00 0.00 ATOM 100 O CYS 14 8.816 119.732 35.205 1.00 0.00 ATOM 101 C CYS 14 8.787 120.070 34.025 1.00 0.00 ATOM 102 N ASP 15 9.391 119.434 33.060 1.00 0.00 ATOM 103 CA ASP 15 10.104 118.175 33.351 1.00 0.00 ATOM 104 CB ASP 15 10.770 117.631 32.085 1.00 0.00 ATOM 105 CG ASP 15 9.768 117.062 31.100 1.00 0.00 ATOM 106 OD1 ASP 15 8.597 116.868 31.487 1.00 0.00 ATOM 107 OD2 ASP 15 10.156 116.809 29.940 1.00 0.00 ATOM 108 O ASP 15 11.284 117.755 35.359 1.00 0.00 ATOM 109 C ASP 15 11.162 118.464 34.401 1.00 0.00 ATOM 110 N GLN 16 11.887 119.534 34.204 1.00 0.00 ATOM 111 CA GLN 16 12.960 119.896 35.190 1.00 0.00 ATOM 112 CB GLN 16 13.605 121.232 34.813 1.00 0.00 ATOM 113 CG GLN 16 14.471 121.173 33.564 1.00 0.00 ATOM 114 CD GLN 16 14.983 122.536 33.147 1.00 0.00 ATOM 115 OE1 GLN 16 14.631 123.554 33.745 1.00 0.00 ATOM 116 NE2 GLN 16 15.820 122.562 32.115 1.00 0.00 ATOM 117 O GLN 16 12.977 119.476 37.546 1.00 0.00 ATOM 118 C GLN 16 12.418 120.032 36.615 1.00 0.00 ATOM 119 N ALA 17 11.385 120.813 36.771 1.00 0.00 ATOM 120 CA ALA 17 10.771 120.970 38.120 1.00 0.00 ATOM 121 CB ALA 17 9.492 121.786 38.027 1.00 0.00 ATOM 122 O ALA 17 10.820 119.225 39.742 1.00 0.00 ATOM 123 C ALA 17 10.465 119.569 38.639 1.00 0.00 ATOM 124 N VAL 18 9.809 118.799 37.803 1.00 0.00 ATOM 125 CA VAL 18 9.477 117.403 38.186 1.00 0.00 ATOM 126 CB VAL 18 8.845 116.629 37.013 1.00 0.00 ATOM 127 CG1 VAL 18 8.702 115.157 37.361 1.00 0.00 ATOM 128 CG2 VAL 18 7.465 117.185 36.694 1.00 0.00 ATOM 129 O VAL 18 10.800 116.141 39.685 1.00 0.00 ATOM 130 C VAL 18 10.755 116.677 38.613 1.00 0.00 ATOM 131 N GLU 19 11.746 116.660 37.774 1.00 0.00 ATOM 132 CA GLU 19 13.026 115.992 38.125 1.00 0.00 ATOM 133 CB GLU 19 14.117 116.364 37.119 1.00 0.00 ATOM 134 CG GLU 19 15.455 115.688 37.376 1.00 0.00 ATOM 135 CD GLU 19 16.502 116.055 36.344 1.00 0.00 ATOM 136 OE1 GLU 19 16.175 116.823 35.414 1.00 0.00 ATOM 137 OE2 GLU 19 17.648 115.574 36.463 1.00 0.00 ATOM 138 O GLU 19 13.642 115.623 40.396 1.00 0.00 ATOM 139 C GLU 19 13.466 116.429 39.511 1.00 0.00 ATOM 140 N ALA 20 13.604 117.713 39.665 1.00 0.00 ATOM 141 CA ALA 20 14.045 118.270 40.973 1.00 0.00 ATOM 142 CB ALA 20 14.021 119.791 40.939 1.00 0.00 ATOM 143 O ALA 20 13.596 117.212 43.071 1.00 0.00 ATOM 144 C ALA 20 13.134 117.808 42.117 1.00 0.00 ATOM 145 N LEU 21 11.861 118.081 42.011 1.00 0.00 ATOM 146 CA LEU 21 10.927 117.667 43.104 1.00 0.00 ATOM 147 CB LEU 21 9.481 117.988 42.723 1.00 0.00 ATOM 148 CG LEU 21 8.408 117.603 43.744 1.00 0.00 ATOM 149 CD1 LEU 21 8.617 118.352 45.051 1.00 0.00 ATOM 150 CD2 LEU 21 7.021 117.940 43.220 1.00 0.00 ATOM 151 O LEU 21 11.332 115.736 44.453 1.00 0.00 ATOM 152 C LEU 21 11.053 116.172 43.343 1.00 0.00 ATOM 153 N ALA 22 10.887 115.420 42.290 1.00 0.00 ATOM 154 CA ALA 22 10.980 113.951 42.423 1.00 0.00 ATOM 155 CB ALA 22 11.061 113.298 41.053 1.00 0.00 ATOM 156 O ALA 22 12.179 112.843 44.159 1.00 0.00 ATOM 157 C ALA 22 12.233 113.616 43.222 1.00 0.00 ATOM 158 N GLN 23 13.320 114.231 42.839 1.00 0.00 ATOM 159 CA GLN 23 14.602 113.996 43.558 1.00 0.00 ATOM 160 CB GLN 23 15.687 114.943 43.042 1.00 0.00 ATOM 161 CG GLN 23 17.039 114.763 43.713 1.00 0.00 ATOM 162 CD GLN 23 18.096 115.694 43.153 1.00 0.00 ATOM 163 OE1 GLN 23 17.822 116.493 42.257 1.00 0.00 ATOM 164 NE2 GLN 23 19.311 115.594 43.680 1.00 0.00 ATOM 165 O GLN 23 14.547 113.301 45.822 1.00 0.00 ATOM 166 C GLN 23 14.427 114.234 45.059 1.00 0.00 ATOM 167 N ALA 24 14.128 115.457 45.437 1.00 0.00 ATOM 168 CA ALA 24 13.956 115.787 46.897 1.00 0.00 ATOM 169 CB ALA 24 13.127 117.051 47.060 1.00 0.00 ATOM 170 O ALA 24 13.659 114.347 48.761 1.00 0.00 ATOM 171 C ALA 24 13.253 114.680 47.675 1.00 0.00 ATOM 172 N ARG 25 10.086 114.255 54.222 1.00 0.00 ATOM 173 CA ARG 25 8.825 115.027 54.395 1.00 0.00 ATOM 174 CB ARG 25 8.882 115.867 55.673 1.00 0.00 ATOM 175 CG ARG 25 8.887 115.049 56.954 1.00 0.00 ATOM 176 CD ARG 25 8.971 115.941 58.180 1.00 0.00 ATOM 177 NE ARG 25 9.004 115.168 59.419 1.00 0.00 ATOM 178 CZ ARG 25 9.140 115.701 60.629 1.00 0.00 ATOM 179 NH1 ARG 25 9.160 114.920 61.701 1.00 0.00 ATOM 180 NH2 ARG 25 9.256 117.016 60.766 1.00 0.00 ATOM 181 O ARG 25 8.584 117.141 53.260 1.00 0.00 ATOM 182 C ARG 25 8.690 115.937 53.166 1.00 0.00 ATOM 183 N ALA 26 8.716 115.324 52.016 1.00 0.00 ATOM 184 CA ALA 26 8.609 116.091 50.745 1.00 0.00 ATOM 185 CB ALA 26 9.986 116.300 50.136 1.00 0.00 ATOM 186 O ALA 26 8.232 114.503 48.993 1.00 0.00 ATOM 187 C ALA 26 7.742 115.327 49.747 1.00 0.00 ATOM 188 N GLY 27 6.479 115.610 49.751 1.00 0.00 ATOM 189 CA GLY 27 5.577 114.910 48.794 1.00 0.00 ATOM 190 O GLY 27 4.677 117.009 48.124 1.00 0.00 ATOM 191 C GLY 27 5.135 115.945 47.762 1.00 0.00 ATOM 192 N ALA 28 5.285 115.642 46.502 1.00 0.00 ATOM 193 CA ALA 28 4.875 116.636 45.461 1.00 0.00 ATOM 194 CB ALA 28 6.003 116.858 44.467 1.00 0.00 ATOM 195 O ALA 28 3.316 114.970 44.736 1.00 0.00 ATOM 196 C ALA 28 3.643 116.138 44.696 1.00 0.00 ATOM 197 N PHE 29 2.963 117.047 44.056 1.00 0.00 ATOM 198 CA PHE 29 1.765 116.675 43.250 1.00 0.00 ATOM 199 CB PHE 29 0.504 117.312 43.838 1.00 0.00 ATOM 200 CG PHE 29 0.165 116.824 45.218 1.00 0.00 ATOM 201 CD1 PHE 29 0.615 117.502 46.337 1.00 0.00 ATOM 202 CD2 PHE 29 -0.603 115.686 45.397 1.00 0.00 ATOM 203 CE1 PHE 29 0.304 117.053 47.606 1.00 0.00 ATOM 204 CE2 PHE 29 -0.915 115.237 46.666 1.00 0.00 ATOM 205 CZ PHE 29 -0.464 115.916 47.768 1.00 0.00 ATOM 206 O PHE 29 2.579 118.240 41.639 1.00 0.00 ATOM 207 C PHE 29 1.994 117.184 41.835 1.00 0.00 ATOM 211 N SER 31 1.489 116.458 40.882 1.00 0.00 ATOM 212 CA SER 31 1.677 116.887 39.476 1.00 0.00 ATOM 213 CB SER 31 2.014 115.686 38.590 1.00 0.00 ATOM 214 OG SER 31 2.092 116.064 37.225 1.00 0.00 ATOM 215 O SER 31 -0.694 117.009 39.232 1.00 0.00 ATOM 216 C SER 31 0.379 117.530 38.992 1.00 0.00 ATOM 217 N VAL 32 0.510 118.676 38.383 1.00 0.00 ATOM 218 CA VAL 32 -0.667 119.405 37.842 1.00 0.00 ATOM 219 CB VAL 32 -0.976 120.668 38.665 1.00 0.00 ATOM 220 CG1 VAL 32 -2.152 121.423 38.063 1.00 0.00 ATOM 221 CG2 VAL 32 -1.325 120.298 40.098 1.00 0.00 ATOM 222 O VAL 32 0.765 120.268 36.135 1.00 0.00 ATOM 223 C VAL 32 -0.332 119.803 36.391 1.00 0.00 ATOM 224 N PHE 33 -1.275 119.603 35.488 1.00 0.00 ATOM 225 CA PHE 33 -1.059 119.929 34.032 1.00 0.00 ATOM 226 CB PHE 33 -1.446 118.738 33.154 1.00 0.00 ATOM 227 CG PHE 33 -0.568 117.535 33.341 1.00 0.00 ATOM 228 CD1 PHE 33 -0.871 116.579 34.295 1.00 0.00 ATOM 229 CD2 PHE 33 0.564 117.359 32.563 1.00 0.00 ATOM 230 CE1 PHE 33 -0.061 115.472 34.467 1.00 0.00 ATOM 231 CE2 PHE 33 1.374 116.253 32.736 1.00 0.00 ATOM 232 CZ PHE 33 1.065 115.311 33.682 1.00 0.00 ATOM 233 O PHE 33 -3.152 121.078 33.563 1.00 0.00 ATOM 234 C PHE 33 -1.924 121.141 33.632 1.00 0.00 ATOM 235 N ILE 34 -1.241 122.223 33.364 1.00 0.00 ATOM 236 CA ILE 34 -1.917 123.500 32.971 1.00 0.00 ATOM 237 CB ILE 34 -0.905 124.533 32.440 1.00 0.00 ATOM 238 CG1 ILE 34 -0.200 123.996 31.193 1.00 0.00 ATOM 239 CG2 ILE 34 0.147 124.840 33.495 1.00 0.00 ATOM 240 CD1 ILE 34 0.650 125.026 30.481 1.00 0.00 ATOM 241 O ILE 34 -3.980 124.041 31.870 1.00 0.00 ATOM 242 C ILE 34 -2.976 123.336 31.867 1.00 0.00 ATOM 246 N ASP 36 -5.514 129.689 32.667 1.00 0.00 ATOM 247 CA ASP 36 -5.335 130.669 31.547 1.00 0.00 ATOM 248 CB ASP 36 -6.609 131.492 31.349 1.00 0.00 ATOM 249 CG ASP 36 -6.543 132.378 30.119 1.00 0.00 ATOM 250 OD1 ASP 36 -5.511 132.343 29.415 1.00 0.00 ATOM 251 OD2 ASP 36 -7.523 133.108 29.860 1.00 0.00 ATOM 252 O ASP 36 -3.026 131.298 31.614 1.00 0.00 ATOM 253 C ASP 36 -4.172 131.630 31.861 1.00 0.00 ATOM 254 N ASP 37 -4.485 132.788 32.360 1.00 0.00 ATOM 255 CA ASP 37 -3.430 133.782 32.733 1.00 0.00 ATOM 256 CB ASP 37 -3.327 134.876 31.670 1.00 0.00 ATOM 257 CG ASP 37 -2.174 135.828 31.923 1.00 0.00 ATOM 258 OD1 ASP 37 -1.487 135.667 32.954 1.00 0.00 ATOM 259 OD2 ASP 37 -1.956 136.734 31.091 1.00 0.00 ATOM 260 O ASP 37 -3.113 134.409 35.016 1.00 0.00 ATOM 261 C ASP 37 -3.867 134.365 34.066 1.00 0.00 ATOM 262 N ALA 38 -5.102 134.790 34.074 1.00 0.00 ATOM 263 CA ALA 38 -5.709 135.378 35.299 1.00 0.00 ATOM 264 CB ALA 38 -7.202 135.590 35.101 1.00 0.00 ATOM 265 O ALA 38 -5.042 134.831 37.528 1.00 0.00 ATOM 266 C ALA 38 -5.484 134.417 36.475 1.00 0.00 ATOM 267 N ALA 39 -5.819 133.158 36.273 1.00 0.00 ATOM 268 CA ALA 39 -5.609 132.130 37.344 1.00 0.00 ATOM 269 CB ALA 39 -5.753 130.729 36.768 1.00 0.00 ATOM 270 O ALA 39 -4.031 132.596 39.084 1.00 0.00 ATOM 271 C ALA 39 -4.214 132.286 37.928 1.00 0.00 ATOM 272 N LEU 40 -3.249 132.051 37.081 1.00 0.00 ATOM 273 CA LEU 40 -1.831 132.157 37.515 1.00 0.00 ATOM 274 CB LEU 40 -0.894 132.084 36.308 1.00 0.00 ATOM 275 CG LEU 40 -0.773 130.721 35.625 1.00 0.00 ATOM 276 CD1 LEU 40 0.032 130.832 34.341 1.00 0.00 ATOM 277 CD2 LEU 40 -0.077 129.724 36.539 1.00 0.00 ATOM 278 O LEU 40 -1.087 133.508 39.318 1.00 0.00 ATOM 279 C LEU 40 -1.603 133.487 38.231 1.00 0.00 ATOM 280 N GLU 41 -1.999 134.574 37.636 1.00 0.00 ATOM 281 CA GLU 41 -1.777 135.882 38.331 1.00 0.00 ATOM 282 CB GLU 41 -2.390 137.028 37.525 1.00 0.00 ATOM 283 CG GLU 41 -1.651 137.343 36.235 1.00 0.00 ATOM 284 CD GLU 41 -2.355 138.399 35.403 1.00 0.00 ATOM 285 OE1 GLU 41 -3.459 138.830 35.799 1.00 0.00 ATOM 286 OE2 GLU 41 -1.803 138.795 34.355 1.00 0.00 ATOM 287 O GLU 41 -1.875 136.416 40.660 1.00 0.00 ATOM 288 C GLU 41 -2.424 135.874 39.727 1.00 0.00 ATOM 289 N SER 42 -3.553 135.238 39.834 1.00 0.00 ATOM 290 CA SER 42 -4.268 135.176 41.146 1.00 0.00 ATOM 291 CB SER 42 -5.717 134.729 40.944 1.00 0.00 ATOM 292 OG SER 42 -6.443 135.679 40.184 1.00 0.00 ATOM 293 O SER 42 -3.521 134.426 43.304 1.00 0.00 ATOM 294 C SER 42 -3.605 134.184 42.120 1.00 0.00 ATOM 295 N ALA 43 -3.170 133.081 41.594 1.00 0.00 ATOM 296 CA ALA 43 -2.542 132.011 42.446 1.00 0.00 ATOM 297 CB ALA 43 -2.731 130.644 41.806 1.00 0.00 ATOM 298 O ALA 43 -0.501 131.683 43.655 1.00 0.00 ATOM 299 C ALA 43 -1.031 132.177 42.671 1.00 0.00 ATOM 300 N TYR 44 -0.381 132.782 41.728 1.00 0.00 ATOM 301 CA TYR 44 1.102 132.982 41.788 1.00 0.00 ATOM 302 CB TYR 44 1.779 132.341 40.576 1.00 0.00 ATOM 303 CG TYR 44 1.516 130.859 40.440 1.00 0.00 ATOM 304 CD1 TYR 44 0.647 130.376 39.468 1.00 0.00 ATOM 305 CD2 TYR 44 2.137 129.945 41.282 1.00 0.00 ATOM 306 CE1 TYR 44 0.402 129.023 39.337 1.00 0.00 ATOM 307 CE2 TYR 44 1.904 128.589 41.165 1.00 0.00 ATOM 308 CZ TYR 44 1.026 128.133 40.182 1.00 0.00 ATOM 309 OH TYR 44 0.783 126.784 40.052 1.00 0.00 ATOM 310 O TYR 44 2.484 134.839 42.411 1.00 0.00 ATOM 311 C TYR 44 1.497 134.457 41.802 1.00 0.00 ATOM 315 N LEU 46 5.778 138.474 33.973 1.00 0.00 ATOM 316 CA LEU 46 5.336 138.215 32.570 1.00 0.00 ATOM 317 CB LEU 46 5.628 139.426 31.683 1.00 0.00 ATOM 318 CG LEU 46 4.975 140.745 32.100 1.00 0.00 ATOM 319 CD1 LEU 46 5.446 141.883 31.209 1.00 0.00 ATOM 320 CD2 LEU 46 3.461 140.653 31.994 1.00 0.00 ATOM 321 O LEU 46 6.749 137.070 30.978 1.00 0.00 ATOM 322 C LEU 46 6.074 136.998 31.993 1.00 0.00 ATOM 323 N ARG 47 5.884 135.898 32.672 1.00 0.00 ATOM 324 CA ARG 47 6.508 134.602 32.266 1.00 0.00 ATOM 325 CB ARG 47 7.074 133.873 33.486 1.00 0.00 ATOM 326 CG ARG 47 8.280 134.554 34.111 1.00 0.00 ATOM 327 CD ARG 47 8.827 133.745 35.276 1.00 0.00 ATOM 328 NE ARG 47 7.897 133.709 36.402 1.00 0.00 ATOM 329 CZ ARG 47 7.077 132.695 36.659 1.00 0.00 ATOM 330 NH1 ARG 47 6.264 132.749 37.707 1.00 0.00 ATOM 331 NH2 ARG 47 7.070 131.630 35.870 1.00 0.00 ATOM 332 O ARG 47 4.270 134.171 31.557 1.00 0.00 ATOM 333 C ARG 47 5.414 133.750 31.607 1.00 0.00 ATOM 334 N VAL 48 4.923 129.346 30.849 1.00 0.00 ATOM 335 CA VAL 48 4.760 128.082 31.613 1.00 0.00 ATOM 336 CB VAL 48 3.651 127.198 31.013 1.00 0.00 ATOM 337 CG1 VAL 48 2.316 127.925 31.041 1.00 0.00 ATOM 338 CG2 VAL 48 3.976 126.843 29.570 1.00 0.00 ATOM 339 O VAL 48 6.862 127.408 30.667 1.00 0.00 ATOM 340 C VAL 48 6.073 127.288 31.592 1.00 0.00 ATOM 341 N PRO 49 6.276 126.456 32.590 1.00 0.00 ATOM 342 CA PRO 49 5.363 126.237 33.738 1.00 0.00 ATOM 343 CB PRO 49 5.476 124.737 34.021 1.00 0.00 ATOM 344 CG PRO 49 6.890 124.400 33.682 1.00 0.00 ATOM 345 CD PRO 49 7.263 125.285 32.525 1.00 0.00 ATOM 346 O PRO 49 6.586 127.998 34.795 1.00 0.00 ATOM 347 C PRO 49 5.804 127.076 34.943 1.00 0.00 ATOM 348 N VAL 50 5.269 126.737 36.096 1.00 0.00 ATOM 349 CA VAL 50 5.643 127.461 37.354 1.00 0.00 ATOM 350 CB VAL 50 4.686 128.634 37.636 1.00 0.00 ATOM 351 CG1 VAL 50 4.775 129.673 36.529 1.00 0.00 ATOM 352 CG2 VAL 50 3.249 128.141 37.717 1.00 0.00 ATOM 353 O VAL 50 4.980 125.399 38.404 1.00 0.00 ATOM 354 C VAL 50 5.577 126.469 38.531 1.00 0.00 ATOM 355 N LEU 51 6.184 126.833 39.644 1.00 0.00 ATOM 356 CA LEU 51 6.168 125.908 40.824 1.00 0.00 ATOM 357 CB LEU 51 7.592 125.499 41.203 1.00 0.00 ATOM 358 CG LEU 51 8.209 124.360 40.389 1.00 0.00 ATOM 359 CD1 LEU 51 8.342 124.754 38.926 1.00 0.00 ATOM 360 CD2 LEU 51 9.594 124.013 40.915 1.00 0.00 ATOM 361 O LEU 51 5.573 127.772 42.240 1.00 0.00 ATOM 362 C LEU 51 5.530 126.560 42.046 1.00 0.00 ATOM 363 N ARG 52 4.967 125.699 42.839 1.00 0.00 ATOM 364 CA ARG 52 4.315 126.110 44.097 1.00 0.00 ATOM 365 CB ARG 52 2.792 126.029 43.964 1.00 0.00 ATOM 366 CG ARG 52 2.037 126.457 45.212 1.00 0.00 ATOM 367 CD ARG 52 0.534 126.394 44.994 1.00 0.00 ATOM 368 NE ARG 52 0.075 127.403 44.043 1.00 0.00 ATOM 369 CZ ARG 52 -1.117 127.390 43.457 1.00 0.00 ATOM 370 NH1 ARG 52 -1.449 128.350 42.604 1.00 0.00 ATOM 371 NH2 ARG 52 -1.978 126.417 43.726 1.00 0.00 ATOM 372 O ARG 52 4.794 123.977 45.010 1.00 0.00 ATOM 373 C ARG 52 4.773 125.181 45.210 1.00 0.00 ATOM 374 N ASP 53 5.189 125.738 46.309 1.00 0.00 ATOM 375 CA ASP 53 5.600 124.874 47.456 1.00 0.00 ATOM 376 CB ASP 53 7.074 125.101 47.797 1.00 0.00 ATOM 377 CG ASP 53 8.009 124.516 46.756 1.00 0.00 ATOM 378 OD1 ASP 53 7.530 123.756 45.887 1.00 0.00 ATOM 379 OD2 ASP 53 9.219 124.815 46.810 1.00 0.00 ATOM 380 O ASP 53 4.541 126.441 48.914 1.00 0.00 ATOM 381 C ASP 53 4.715 125.264 48.642 1.00 0.00 ATOM 382 N PRO 54 4.115 124.285 49.276 1.00 0.00 ATOM 383 CA PRO 54 3.226 124.581 50.452 1.00 0.00 ATOM 384 CB PRO 54 4.192 125.069 51.533 1.00 0.00 ATOM 385 CG PRO 54 5.335 125.655 50.775 1.00 0.00 ATOM 386 CD PRO 54 5.487 124.817 49.537 1.00 0.00 ATOM 387 O PRO 54 1.716 126.396 50.976 1.00 0.00 ATOM 388 C PRO 54 2.175 125.652 50.132 1.00 0.00 ATOM 389 N MET 55 1.905 125.708 48.879 1.00 0.00 ATOM 390 CA MET 55 0.889 126.637 48.267 1.00 0.00 ATOM 391 CB MET 55 -0.358 126.723 49.148 1.00 0.00 ATOM 392 CG MET 55 -1.115 125.412 49.283 1.00 0.00 ATOM 393 SD MET 55 -1.723 124.795 47.703 1.00 0.00 ATOM 394 CE MET 55 -2.993 126.002 47.333 1.00 0.00 ATOM 395 O MET 55 0.669 128.862 47.457 1.00 0.00 ATOM 396 C MET 55 1.377 128.073 48.071 1.00 0.00 ATOM 397 N GLY 56 2.548 128.395 48.556 1.00 0.00 ATOM 398 CA GLY 56 3.058 129.773 48.365 1.00 0.00 ATOM 399 O GLY 56 4.119 128.748 46.483 1.00 0.00 ATOM 400 C GLY 56 3.704 129.794 46.973 1.00 0.00 ATOM 404 N GLU 58 3.782 130.940 46.353 1.00 0.00 ATOM 405 CA GLU 58 4.388 130.944 44.993 1.00 0.00 ATOM 406 CB GLU 58 3.908 132.160 44.197 1.00 0.00 ATOM 407 CG GLU 58 4.450 133.486 44.702 1.00 0.00 ATOM 408 CD GLU 58 3.686 134.009 45.903 1.00 0.00 ATOM 409 OE1 GLU 58 2.764 133.308 46.370 1.00 0.00 ATOM 410 OE2 GLU 58 4.009 135.118 46.377 1.00 0.00 ATOM 411 O GLU 58 6.432 131.595 46.039 1.00 0.00 ATOM 412 C GLU 58 5.906 130.999 45.114 1.00 0.00 ATOM 413 N LEU 59 6.561 130.377 44.174 1.00 0.00 ATOM 414 CA LEU 59 8.043 130.352 44.190 1.00 0.00 ATOM 415 CB LEU 59 8.555 128.909 44.182 1.00 0.00 ATOM 416 CG LEU 59 8.162 128.044 45.382 1.00 0.00 ATOM 417 CD1 LEU 59 8.632 126.611 45.187 1.00 0.00 ATOM 418 CD2 LEU 59 8.789 128.581 46.660 1.00 0.00 ATOM 419 O LEU 59 9.590 131.747 43.002 1.00 0.00 ATOM 420 C LEU 59 8.572 131.078 42.947 1.00 0.00 ATOM 421 N ASP 60 7.868 130.933 41.855 1.00 0.00 ATOM 422 CA ASP 60 8.302 131.610 40.598 1.00 0.00 ATOM 423 CB ASP 60 9.791 131.953 40.661 1.00 0.00 ATOM 424 CG ASP 60 10.243 132.806 39.492 1.00 0.00 ATOM 425 OD1 ASP 60 9.401 133.117 38.623 1.00 0.00 ATOM 426 OD2 ASP 60 11.439 133.163 39.443 1.00 0.00 ATOM 427 O ASP 60 7.060 130.002 39.332 1.00 0.00 ATOM 428 C ASP 60 8.066 130.697 39.396 1.00 0.00 ATOM 429 N TRP 61 9.003 130.698 38.487 1.00 0.00 ATOM 430 CA TRP 61 8.859 129.857 37.263 1.00 0.00 ATOM 431 CB TRP 61 9.383 130.606 36.034 1.00 0.00 ATOM 432 CG TRP 61 9.242 129.835 34.758 1.00 0.00 ATOM 433 CD1 TRP 61 8.383 128.805 34.512 1.00 0.00 ATOM 434 CD2 TRP 61 9.987 130.035 33.549 1.00 0.00 ATOM 435 CE2 TRP 61 9.524 129.089 32.614 1.00 0.00 ATOM 436 CE3 TRP 61 10.998 130.921 33.167 1.00 0.00 ATOM 437 NE1 TRP 61 8.544 128.349 33.226 1.00 0.00 ATOM 438 CZ2 TRP 61 10.039 129.004 31.321 1.00 0.00 ATOM 439 CZ3 TRP 61 11.505 130.832 31.885 1.00 0.00 ATOM 440 CH2 TRP 61 11.027 129.883 30.976 1.00 0.00 ATOM 441 O TRP 61 9.068 127.499 37.446 1.00 0.00 ATOM 442 C TRP 61 9.649 128.559 37.406 1.00 0.00 ATOM 443 N PRO 62 10.948 128.639 37.478 1.00 0.00 ATOM 444 CA PRO 62 11.731 127.366 37.625 1.00 0.00 ATOM 445 CB PRO 62 11.841 126.831 36.196 1.00 0.00 ATOM 446 CG PRO 62 10.667 127.417 35.486 1.00 0.00 ATOM 447 CD PRO 62 10.486 128.799 36.050 1.00 0.00 ATOM 448 O PRO 62 13.508 127.002 39.175 1.00 0.00 ATOM 449 C PRO 62 13.101 127.644 38.226 1.00 0.00 ATOM 453 N PRO 66 13.817 128.544 37.611 1.00 0.00 ATOM 454 CA PRO 66 15.165 128.915 38.137 1.00 0.00 ATOM 455 CB PRO 66 15.519 130.195 37.379 1.00 0.00 ATOM 456 CG PRO 66 14.830 130.054 36.063 1.00 0.00 ATOM 457 CD PRO 66 13.485 129.451 36.360 1.00 0.00 ATOM 458 O PRO 66 15.791 128.649 40.452 1.00 0.00 ATOM 459 C PRO 66 15.022 129.133 39.645 1.00 0.00 ATOM 460 N ARG 67 14.015 129.881 39.959 1.00 0.00 ATOM 461 CA ARG 67 13.689 130.172 41.378 1.00 0.00 ATOM 462 CB ARG 67 12.368 130.938 41.479 1.00 0.00 ATOM 463 CG ARG 67 11.977 131.316 42.897 1.00 0.00 ATOM 464 CD ARG 67 12.957 132.313 43.494 1.00 0.00 ATOM 465 NE ARG 67 12.568 132.725 44.840 1.00 0.00 ATOM 466 CZ ARG 67 13.362 133.382 45.678 1.00 0.00 ATOM 467 NH1 ARG 67 12.922 133.715 46.885 1.00 0.00 ATOM 468 NH2 ARG 67 14.594 133.704 45.310 1.00 0.00 ATOM 469 O ARG 67 14.280 128.655 43.086 1.00 0.00 ATOM 470 C ARG 67 13.560 128.859 42.153 1.00 0.00 ATOM 471 N LEU 68 12.656 128.003 41.752 1.00 0.00 ATOM 472 CA LEU 68 12.496 126.704 42.482 1.00 0.00 ATOM 473 CB LEU 68 11.537 125.781 41.728 1.00 0.00 ATOM 474 CG LEU 68 11.285 124.408 42.355 1.00 0.00 ATOM 475 CD1 LEU 68 10.624 124.553 43.717 1.00 0.00 ATOM 476 CD2 LEU 68 10.374 123.572 41.470 1.00 0.00 ATOM 477 O LEU 68 14.236 125.572 43.650 1.00 0.00 ATOM 478 C LEU 68 13.861 126.021 42.598 1.00 0.00 ATOM 479 N ARG 69 14.579 125.953 41.514 1.00 0.00 ATOM 480 CA ARG 69 15.928 125.315 41.569 1.00 0.00 ATOM 481 CB ARG 69 16.673 125.523 40.250 1.00 0.00 ATOM 482 CG ARG 69 18.042 124.865 40.200 1.00 0.00 ATOM 483 CD ARG 69 18.724 125.110 38.863 1.00 0.00 ATOM 484 NE ARG 69 20.032 124.462 38.789 1.00 0.00 ATOM 485 CZ ARG 69 20.905 124.653 37.807 1.00 0.00 ATOM 486 NH1 ARG 69 22.070 124.021 37.823 1.00 0.00 ATOM 487 NH2 ARG 69 20.613 125.477 36.811 1.00 0.00 ATOM 488 O ARG 69 17.158 125.261 43.641 1.00 0.00 ATOM 489 C ARG 69 16.753 125.935 42.705 1.00 0.00 ATOM 490 N ALA 70 16.951 127.222 42.614 1.00 0.00 ATOM 491 CA ALA 70 17.740 127.925 43.669 1.00 0.00 ATOM 492 CB ALA 70 17.856 129.407 43.344 1.00 0.00 ATOM 493 O ALA 70 17.578 127.156 45.921 1.00 0.00 ATOM 494 C ALA 70 17.043 127.766 45.018 1.00 0.00 ATOM 495 N TRP 71 15.862 128.313 45.108 1.00 0.00 ATOM 496 CA TRP 71 15.068 128.230 46.368 1.00 0.00 ATOM 497 CB TRP 71 13.587 128.498 46.090 1.00 0.00 ATOM 498 CG TRP 71 12.756 128.613 47.329 1.00 0.00 ATOM 499 CD1 TRP 71 11.879 127.685 47.817 1.00 0.00 ATOM 500 CD2 TRP 71 12.720 129.717 48.242 1.00 0.00 ATOM 501 CE2 TRP 71 11.800 129.390 49.258 1.00 0.00 ATOM 502 CE3 TRP 71 13.377 130.950 48.299 1.00 0.00 ATOM 503 NE1 TRP 71 11.299 128.145 48.976 1.00 0.00 ATOM 504 CZ2 TRP 71 11.521 130.251 50.317 1.00 0.00 ATOM 505 CZ3 TRP 71 13.096 131.801 49.351 1.00 0.00 ATOM 506 CH2 TRP 71 12.178 131.451 50.346 1.00 0.00 ATOM 507 O TRP 71 15.467 126.712 48.167 1.00 0.00 ATOM 508 C TRP 71 15.205 126.839 46.984 1.00 0.00 ATOM 509 N LEU 72 15.014 125.825 46.173 1.00 0.00 ATOM 510 CA LEU 72 15.141 124.439 46.697 1.00 0.00 ATOM 511 CB LEU 72 14.866 123.421 45.590 1.00 0.00 ATOM 512 CG LEU 72 13.413 123.298 45.126 1.00 0.00 ATOM 513 CD1 LEU 72 13.316 122.417 43.890 1.00 0.00 ATOM 514 CD2 LEU 72 12.550 122.685 46.217 1.00 0.00 ATOM 515 O LEU 72 16.752 123.914 48.361 1.00 0.00 ATOM 516 C LEU 72 16.548 124.255 47.215 1.00 0.00 ATOM 517 N ASP 73 17.488 124.438 46.330 1.00 0.00 ATOM 518 CA ASP 73 18.910 124.274 46.724 1.00 0.00 ATOM 519 CB ASP 73 19.829 124.965 45.715 1.00 0.00 ATOM 520 CG ASP 73 19.908 124.223 44.396 1.00 0.00 ATOM 521 OD1 ASP 73 19.404 123.083 44.325 1.00 0.00 ATOM 522 OD2 ASP 73 20.473 124.783 43.432 1.00 0.00 ATOM 523 O ASP 73 19.642 124.233 48.991 1.00 0.00 ATOM 524 C ASP 73 19.144 124.890 48.102 1.00 0.00 ATOM 525 N ALA 74 18.692 126.099 48.250 1.00 0.00 ATOM 526 CA ALA 74 18.891 126.842 49.524 1.00 0.00 ATOM 527 CB ALA 74 18.516 128.306 49.349 1.00 0.00 ATOM 528 O ALA 74 18.648 126.000 51.743 1.00 0.00 ATOM 529 C ALA 74 18.080 126.357 50.729 1.00 0.00 ATOM 530 N ALA 75 16.793 126.299 50.591 1.00 0.00 ATOM 531 CA ALA 75 15.955 125.919 51.766 1.00 0.00 ATOM 532 CB ALA 75 14.539 126.450 51.604 1.00 0.00 ATOM 533 O ALA 75 15.509 123.995 53.072 1.00 0.00 ATOM 534 C ALA 75 15.836 124.420 51.979 1.00 0.00 ATOM 535 N PRO 76 16.091 123.633 50.978 1.00 0.00 ATOM 536 CA PRO 76 15.941 122.164 51.187 1.00 0.00 ATOM 537 CB PRO 76 15.086 121.708 50.002 1.00 0.00 ATOM 538 CG PRO 76 15.571 122.526 48.854 1.00 0.00 ATOM 539 CD PRO 76 15.914 123.877 49.418 1.00 0.00 ATOM 540 O PRO 76 17.433 120.538 52.022 1.00 0.00 ATOM 541 C PRO 76 17.270 121.421 51.203 1.00 0.00 TER END