PFRMAT TS TARGET T0564 AUTHOR SAM-T06-server METHOD The SAM-T06 server uses methods similar to SAM_T04 in CASP6 and 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 8 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 near-backbone-11 an 11-state discretization of the number of METHOD residues (represented by near-backbone points) in a METHOD 9.65 Angstrom radius sphere around the sidechain proxy METHOD spot for the residue. 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 and METHOD AA, str2, near-backbone-11) for finding and aligning more remote METHOD 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. Helix and strand constraints METHOD generated from the secondary-structure predictions are passed to METHOD undertaker to use in the cost function. METHOD METHOD One important change in this server over previous methods is that METHOD sheet constraints are extracted from the top few alignments and METHOD passed to undertaker. REMARK 6 REMARK 6 T0564 model 3 Fri May 28 05:43:53 2010 MODEL 3 PARENT N/A ATOM 2 N GLN 5 1.602 8.120 -3.193 1.00 0.00 ATOM 3 CA GLN 5 1.060 8.528 -1.932 1.00 0.00 ATOM 4 CB GLN 5 -0.469 8.481 -1.967 1.00 0.00 ATOM 5 CG GLN 5 -1.101 9.511 -2.890 1.00 0.00 ATOM 6 CD GLN 5 -2.616 9.452 -2.877 1.00 0.00 ATOM 7 OE1 GLN 5 -3.238 9.438 -1.815 1.00 0.00 ATOM 8 NE2 GLN 5 -3.215 9.420 -4.062 1.00 0.00 ATOM 9 O GLN 5 1.919 6.474 -1.089 1.00 0.00 ATOM 10 C GLN 5 1.610 7.627 -0.835 1.00 0.00 ATOM 11 N GLN 6 1.740 8.181 0.370 1.00 0.00 ATOM 12 CA GLN 6 2.238 7.477 1.556 1.00 0.00 ATOM 13 CB GLN 6 3.435 8.215 2.155 1.00 0.00 ATOM 14 CG GLN 6 4.661 8.243 1.258 1.00 0.00 ATOM 15 CD GLN 6 4.551 9.272 0.150 1.00 0.00 ATOM 16 OE1 GLN 6 4.170 10.417 0.389 1.00 0.00 ATOM 17 NE2 GLN 6 4.887 8.865 -1.070 1.00 0.00 ATOM 18 O GLN 6 0.585 8.400 3.072 1.00 0.00 ATOM 19 C GLN 6 1.059 7.380 2.528 1.00 0.00 ATOM 20 N LYS 7 0.535 6.172 2.708 1.00 0.00 ATOM 21 CA LYS 7 -0.709 5.961 3.495 1.00 0.00 ATOM 22 CB LYS 7 -1.795 5.329 2.621 1.00 0.00 ATOM 23 CG LYS 7 -2.263 6.214 1.476 1.00 0.00 ATOM 24 CD LYS 7 -3.378 5.549 0.686 1.00 0.00 ATOM 25 CE LYS 7 -3.813 6.411 -0.488 1.00 0.00 ATOM 26 NZ LYS 7 -4.893 5.764 -1.282 1.00 0.00 ATOM 27 O LYS 7 0.247 4.060 4.594 1.00 0.00 ATOM 28 C LYS 7 -0.420 5.087 4.704 1.00 0.00 ATOM 29 N GLN 8 -0.930 5.511 5.858 1.00 0.00 ATOM 30 CA GLN 8 -0.740 4.813 7.128 1.00 0.00 ATOM 31 CB GLN 8 -0.237 5.781 8.201 1.00 0.00 ATOM 32 CG GLN 8 1.139 6.362 7.916 1.00 0.00 ATOM 33 CD GLN 8 1.611 7.303 9.007 1.00 0.00 ATOM 34 OE1 GLN 8 1.006 8.348 9.244 1.00 0.00 ATOM 35 NE2 GLN 8 2.698 6.932 9.676 1.00 0.00 ATOM 36 O GLN 8 -3.115 4.773 7.309 1.00 0.00 ATOM 37 C GLN 8 -2.061 4.179 7.522 1.00 0.00 ATOM 38 N VAL 9 -2.012 2.979 8.094 1.00 0.00 ATOM 39 CA VAL 9 -3.241 2.225 8.419 1.00 0.00 ATOM 40 CB VAL 9 -4.108 1.993 7.168 1.00 0.00 ATOM 41 CG1 VAL 9 -4.564 3.320 6.581 1.00 0.00 ATOM 42 CG2 VAL 9 -3.343 1.183 6.132 1.00 0.00 ATOM 43 O VAL 9 -1.823 0.561 9.358 1.00 0.00 ATOM 44 C VAL 9 -2.953 0.883 9.072 1.00 0.00 ATOM 45 N VAL 10 -3.999 0.116 9.332 1.00 0.00 ATOM 46 CA VAL 10 -3.852 -1.177 9.946 1.00 0.00 ATOM 47 CB VAL 10 -4.832 -1.356 11.122 1.00 0.00 ATOM 48 CG1 VAL 10 -4.714 -2.757 11.703 1.00 0.00 ATOM 49 CG2 VAL 10 -4.575 -0.308 12.193 1.00 0.00 ATOM 50 O VAL 10 -5.086 -2.212 8.182 1.00 0.00 ATOM 51 C VAL 10 -4.070 -2.220 8.874 1.00 0.00 ATOM 52 N VAL 11 -3.103 -3.125 8.760 1.00 0.00 ATOM 53 CA VAL 11 -3.153 -4.183 7.804 1.00 0.00 ATOM 54 CB VAL 11 -1.764 -4.807 7.580 1.00 0.00 ATOM 55 CG1 VAL 11 -1.864 -6.008 6.652 1.00 0.00 ATOM 56 CG2 VAL 11 -0.799 -3.773 7.018 1.00 0.00 ATOM 57 O VAL 11 -4.067 -5.622 9.476 1.00 0.00 ATOM 58 C VAL 11 -4.163 -5.195 8.329 1.00 0.00 ATOM 59 N SER 12 -5.134 -5.547 7.488 1.00 0.00 ATOM 60 CA SER 12 -6.159 -6.513 7.839 1.00 0.00 ATOM 61 CB SER 12 -7.547 -5.872 7.764 1.00 0.00 ATOM 62 OG SER 12 -7.848 -5.463 6.441 1.00 0.00 ATOM 63 O SER 12 -6.867 -8.729 7.230 1.00 0.00 ATOM 64 C SER 12 -6.142 -7.767 6.956 1.00 0.00 ATOM 65 N ASN 13 -5.360 -7.762 5.885 1.00 0.00 ATOM 66 CA ASN 13 -5.232 -8.966 5.099 1.00 0.00 ATOM 67 CB ASN 13 -6.481 -9.183 4.243 1.00 0.00 ATOM 68 CG ASN 13 -6.499 -10.542 3.573 1.00 0.00 ATOM 69 ND2 ASN 13 -6.876 -11.568 4.327 1.00 0.00 ATOM 70 OD1 ASN 13 -6.179 -10.667 2.391 1.00 0.00 ATOM 71 O ASN 13 -3.672 -7.830 3.701 1.00 0.00 ATOM 72 C ASN 13 -3.983 -8.876 4.252 1.00 0.00 ATOM 73 N LYS 14 -3.286 -10.008 4.160 1.00 0.00 ATOM 74 CA LYS 14 -2.089 -10.187 3.362 1.00 0.00 ATOM 75 CB LYS 14 -0.843 -10.145 4.250 1.00 0.00 ATOM 76 CG LYS 14 0.465 -10.309 3.493 1.00 0.00 ATOM 77 CD LYS 14 1.661 -10.049 4.392 1.00 0.00 ATOM 78 CE LYS 14 1.797 -11.129 5.455 1.00 0.00 ATOM 79 NZ LYS 14 3.028 -10.950 6.274 1.00 0.00 ATOM 80 O LYS 14 -2.653 -12.510 3.338 1.00 0.00 ATOM 81 C LYS 14 -2.316 -11.531 2.671 1.00 0.00 ATOM 82 N ARG 15 -2.067 -11.612 1.374 1.00 0.00 ATOM 83 CA ARG 15 -2.423 -12.799 0.660 1.00 0.00 ATOM 84 CB ARG 15 -3.902 -12.769 0.273 1.00 0.00 ATOM 85 CG ARG 15 -4.454 -14.112 -0.174 1.00 0.00 ATOM 86 CD ARG 15 -5.964 -14.059 -0.345 1.00 0.00 ATOM 87 NE ARG 15 -6.661 -14.031 0.938 1.00 0.00 ATOM 88 CZ ARG 15 -7.264 -15.080 1.484 1.00 0.00 ATOM 89 NH1 ARG 15 -7.873 -14.961 2.656 1.00 0.00 ATOM 90 NH2 ARG 15 -7.257 -16.249 0.858 1.00 0.00 ATOM 91 O ARG 15 -1.350 -11.993 -1.288 1.00 0.00 ATOM 92 C ARG 15 -1.563 -12.956 -0.565 1.00 0.00 ATOM 93 N GLU 16 -1.039 -14.151 -0.777 1.00 0.00 ATOM 94 CA GLU 16 -0.279 -14.445 -1.963 1.00 0.00 ATOM 95 CB GLU 16 0.835 -15.447 -1.650 1.00 0.00 ATOM 96 CG GLU 16 1.748 -15.745 -2.827 1.00 0.00 ATOM 97 CD GLU 16 2.865 -16.706 -2.469 1.00 0.00 ATOM 98 OE1 GLU 16 3.913 -16.242 -1.976 1.00 0.00 ATOM 99 OE2 GLU 16 2.690 -17.926 -2.681 1.00 0.00 ATOM 100 O GLU 16 -2.182 -15.772 -2.648 1.00 0.00 ATOM 101 C GLU 16 -1.277 -14.978 -2.990 1.00 0.00 ATOM 102 N LYS 17 -1.119 -14.526 -4.239 1.00 0.00 ATOM 103 CA LYS 17 -2.036 -14.867 -5.294 1.00 0.00 ATOM 104 CB LYS 17 -2.932 -13.675 -5.632 1.00 0.00 ATOM 105 CG LYS 17 -4.026 -13.410 -4.609 1.00 0.00 ATOM 106 CD LYS 17 -5.257 -12.803 -5.261 1.00 0.00 ATOM 107 CE LYS 17 -6.531 -13.461 -4.754 1.00 0.00 ATOM 108 NZ LYS 17 -6.807 -14.747 -5.453 1.00 0.00 ATOM 109 O LYS 17 -0.264 -14.877 -6.901 1.00 0.00 ATOM 110 C LYS 17 -1.353 -15.340 -6.572 1.00 0.00 ATOM 111 N PRO 18 -2.012 -16.293 -7.249 1.00 0.00 ATOM 112 CA PRO 18 -1.573 -16.844 -8.506 1.00 0.00 ATOM 113 CB PRO 18 -2.510 -18.031 -8.737 1.00 0.00 ATOM 114 CG PRO 18 -3.740 -17.693 -7.962 1.00 0.00 ATOM 115 CD PRO 18 -3.276 -16.906 -6.768 1.00 0.00 ATOM 116 O PRO 18 -2.794 -15.219 -9.778 1.00 0.00 ATOM 117 C PRO 18 -1.702 -15.801 -9.569 1.00 0.00 ATOM 118 N VAL 19 -0.611 -15.591 -10.283 1.00 0.00 ATOM 119 CA VAL 19 -0.617 -14.642 -11.375 1.00 0.00 ATOM 120 CB VAL 19 0.650 -13.767 -11.369 1.00 0.00 ATOM 121 CG1 VAL 19 0.650 -12.823 -12.561 1.00 0.00 ATOM 122 CG2 VAL 19 0.753 -12.987 -10.067 1.00 0.00 ATOM 123 O VAL 19 -0.725 -16.538 -12.874 1.00 0.00 ATOM 124 C VAL 19 -0.745 -15.307 -12.729 1.00 0.00 ATOM 125 N ASN 20 -0.871 -14.455 -13.725 1.00 0.00 ATOM 126 CA ASN 20 -0.944 -14.881 -15.111 1.00 0.00 ATOM 127 CB ASN 20 -1.801 -13.910 -15.926 1.00 0.00 ATOM 128 CG ASN 20 -3.261 -13.939 -15.519 1.00 0.00 ATOM 129 ND2 ASN 20 -3.838 -12.762 -15.303 1.00 0.00 ATOM 130 OD1 ASN 20 -3.862 -15.007 -15.404 1.00 0.00 ATOM 131 O ASN 20 1.411 -14.218 -15.273 1.00 0.00 ATOM 132 C ASN 20 0.505 -14.987 -15.650 1.00 0.00 ATOM 136 N GLY 33 0.711 -15.924 -16.545 1.00 0.00 ATOM 137 CA GLY 33 2.019 -16.095 -17.197 1.00 0.00 ATOM 138 O GLY 33 4.146 -15.496 -16.188 1.00 0.00 ATOM 139 C GLY 33 3.191 -16.311 -16.213 1.00 0.00 ATOM 140 N THR 34 3.076 -17.415 -15.442 1.00 0.00 ATOM 141 CA THR 34 4.103 -17.903 -14.491 1.00 0.00 ATOM 142 CB THR 34 5.488 -18.000 -15.158 1.00 0.00 ATOM 143 CG2 THR 34 5.363 -18.566 -16.564 1.00 0.00 ATOM 144 OG1 THR 34 6.074 -16.695 -15.240 1.00 0.00 ATOM 145 O THR 34 4.956 -17.488 -12.277 1.00 0.00 ATOM 146 C THR 34 4.291 -17.080 -13.219 1.00 0.00 ATOM 147 N SER 35 3.642 -15.936 -13.151 1.00 0.00 ATOM 148 CA SER 35 3.832 -15.054 -12.025 1.00 0.00 ATOM 149 CB SER 35 3.587 -13.601 -12.436 1.00 0.00 ATOM 150 OG SER 35 2.275 -13.429 -12.943 1.00 0.00 ATOM 151 O SER 35 2.005 -16.130 -10.849 1.00 0.00 ATOM 152 C SER 35 2.953 -15.347 -10.799 1.00 0.00 ATOM 153 N MET 36 3.320 -14.694 -9.694 1.00 0.00 ATOM 154 CA MET 36 2.495 -14.631 -8.520 1.00 0.00 ATOM 155 CB MET 36 2.906 -15.712 -7.519 1.00 0.00 ATOM 156 CG MET 36 2.742 -17.132 -8.037 1.00 0.00 ATOM 157 SD MET 36 3.206 -18.375 -6.817 1.00 0.00 ATOM 158 CE MET 36 1.836 -18.251 -5.670 1.00 0.00 ATOM 159 O MET 36 3.619 -12.509 -8.416 1.00 0.00 ATOM 160 C MET 36 2.688 -13.226 -8.007 1.00 0.00 ATOM 161 N ARG 37 1.798 -12.818 -7.124 1.00 0.00 ATOM 162 CA ARG 37 1.855 -11.477 -6.583 1.00 0.00 ATOM 163 CB ARG 37 1.213 -10.482 -7.552 1.00 0.00 ATOM 164 CG ARG 37 -0.267 -10.724 -7.801 1.00 0.00 ATOM 165 CD ARG 37 -0.861 -9.647 -8.693 1.00 0.00 ATOM 166 NE ARG 37 -2.268 -9.897 -8.991 1.00 0.00 ATOM 167 CZ ARG 37 -3.274 -9.563 -8.189 1.00 0.00 ATOM 168 NH1 ARG 37 -4.522 -9.830 -8.543 1.00 0.00 ATOM 169 NH2 ARG 37 -3.027 -8.962 -7.032 1.00 0.00 ATOM 170 O ARG 37 0.680 -12.522 -4.818 1.00 0.00 ATOM 171 C ARG 37 1.145 -11.502 -5.230 1.00 0.00 ATOM 172 N TYR 38 1.089 -10.362 -4.529 1.00 0.00 ATOM 173 CA TYR 38 0.480 -10.295 -3.231 1.00 0.00 ATOM 174 CB TYR 38 1.550 -10.192 -2.142 1.00 0.00 ATOM 175 CG TYR 38 2.470 -11.390 -2.072 1.00 0.00 ATOM 176 CD1 TYR 38 3.617 -11.452 -2.851 1.00 0.00 ATOM 177 CD2 TYR 38 2.188 -12.454 -1.225 1.00 0.00 ATOM 178 CE1 TYR 38 4.464 -12.543 -2.794 1.00 0.00 ATOM 179 CE2 TYR 38 3.022 -13.554 -1.154 1.00 0.00 ATOM 180 CZ TYR 38 4.168 -13.590 -1.948 1.00 0.00 ATOM 181 OH TYR 38 5.009 -14.678 -1.890 1.00 0.00 ATOM 182 O TYR 38 -0.141 -8.093 -3.711 1.00 0.00 ATOM 183 C TYR 38 -0.455 -9.126 -3.168 1.00 0.00 ATOM 184 N GLU 39 -1.590 -9.284 -2.497 1.00 0.00 ATOM 185 CA GLU 39 -2.505 -8.193 -2.196 1.00 0.00 ATOM 186 CB GLU 39 -3.923 -8.541 -2.652 1.00 0.00 ATOM 187 CG GLU 39 -4.069 -8.698 -4.157 1.00 0.00 ATOM 188 CD GLU 39 -5.487 -9.036 -4.573 1.00 0.00 ATOM 189 OE1 GLU 39 -6.335 -9.243 -3.679 1.00 0.00 ATOM 190 OE2 GLU 39 -5.752 -9.093 -5.793 1.00 0.00 ATOM 191 O GLU 39 -2.544 -8.898 0.148 1.00 0.00 ATOM 192 C GLU 39 -2.414 -7.955 -0.665 1.00 0.00 ATOM 193 N ALA 40 -2.198 -6.695 -0.292 1.00 0.00 ATOM 194 CA ALA 40 -2.156 -6.241 1.104 1.00 0.00 ATOM 195 CB ALA 40 -0.803 -5.619 1.420 1.00 0.00 ATOM 196 O ALA 40 -3.459 -4.334 0.463 1.00 0.00 ATOM 197 C ALA 40 -3.313 -5.257 1.260 1.00 0.00 ATOM 198 N SER 41 -4.183 -5.514 2.236 1.00 0.00 ATOM 199 CA SER 41 -5.375 -4.708 2.456 1.00 0.00 ATOM 200 CB SER 41 -6.624 -5.591 2.461 1.00 0.00 ATOM 201 OG SER 41 -6.832 -6.185 1.192 1.00 0.00 ATOM 202 O SER 41 -4.827 -4.556 4.778 1.00 0.00 ATOM 203 C SER 41 -5.217 -3.964 3.768 1.00 0.00 ATOM 204 N PHE 42 -5.613 -2.692 3.763 1.00 0.00 ATOM 205 CA PHE 42 -5.388 -1.787 4.881 1.00 0.00 ATOM 206 CB PHE 42 -4.301 -0.768 4.534 1.00 0.00 ATOM 207 CG PHE 42 -2.956 -1.382 4.271 1.00 0.00 ATOM 208 CD1 PHE 42 -2.600 -1.782 2.994 1.00 0.00 ATOM 209 CD2 PHE 42 -2.047 -1.561 5.298 1.00 0.00 ATOM 210 CE1 PHE 42 -1.362 -2.348 2.752 1.00 0.00 ATOM 211 CE2 PHE 42 -0.809 -2.126 5.057 1.00 0.00 ATOM 212 CZ PHE 42 -0.465 -2.519 3.790 1.00 0.00 ATOM 213 O PHE 42 -7.402 -0.649 4.357 1.00 0.00 ATOM 214 C PHE 42 -6.670 -1.087 5.252 1.00 0.00 ATOM 215 N LYS 43 -6.956 -0.980 6.554 1.00 0.00 ATOM 216 CA LYS 43 -8.110 -0.189 6.994 1.00 0.00 ATOM 217 CB LYS 43 -9.013 -1.019 7.908 1.00 0.00 ATOM 218 CG LYS 43 -9.663 -2.212 7.223 1.00 0.00 ATOM 219 CD LYS 43 -10.575 -2.966 8.176 1.00 0.00 ATOM 220 CE LYS 43 -11.224 -4.157 7.491 1.00 0.00 ATOM 221 NZ LYS 43 -12.098 -4.925 8.421 1.00 0.00 ATOM 222 O LYS 43 -6.489 1.129 8.181 1.00 0.00 ATOM 223 C LYS 43 -7.629 1.078 7.710 1.00 0.00 ATOM 224 N PRO 44 -8.506 2.077 7.828 1.00 0.00 ATOM 225 CA PRO 44 -8.164 3.282 8.563 1.00 0.00 ATOM 226 CB PRO 44 -9.437 4.128 8.497 1.00 0.00 ATOM 227 CG PRO 44 -10.144 3.647 7.276 1.00 0.00 ATOM 228 CD PRO 44 -9.889 2.167 7.203 1.00 0.00 ATOM 229 O PRO 44 -8.444 2.173 10.707 1.00 0.00 ATOM 230 C PRO 44 -7.777 2.944 10.024 1.00 0.00 ATOM 231 N LEU 45 -6.702 3.545 10.492 1.00 0.00 ATOM 232 CA LEU 45 -6.220 3.319 11.849 1.00 0.00 ATOM 233 CB LEU 45 -4.941 4.119 12.102 1.00 0.00 ATOM 234 CG LEU 45 -4.292 3.940 13.477 1.00 0.00 ATOM 235 CD1 LEU 45 -3.901 2.489 13.703 1.00 0.00 ATOM 236 CD2 LEU 45 -3.077 4.844 13.619 1.00 0.00 ATOM 237 O LEU 45 -7.203 3.066 14.013 1.00 0.00 ATOM 238 C LEU 45 -7.225 3.666 12.943 1.00 0.00 ATOM 239 N ASN 46 -8.082 4.644 12.712 1.00 0.00 ATOM 240 CA ASN 46 -9.064 5.006 13.722 1.00 0.00 ATOM 241 CB ASN 46 -8.942 6.490 14.079 1.00 0.00 ATOM 242 CG ASN 46 -7.655 6.807 14.815 1.00 0.00 ATOM 243 ND2 ASN 46 -6.715 7.434 14.117 1.00 0.00 ATOM 244 OD1 ASN 46 -7.511 6.494 15.996 1.00 0.00 ATOM 245 O ASN 46 -11.436 5.240 13.730 1.00 0.00 ATOM 246 C ASN 46 -10.487 4.672 13.238 1.00 0.00 ATOM 247 N GLY 47 -10.630 3.764 12.269 1.00 0.00 ATOM 248 CA GLY 47 -11.946 3.435 11.697 1.00 0.00 ATOM 249 O GLY 47 -13.959 4.757 11.290 1.00 0.00 ATOM 250 C GLY 47 -12.736 4.705 11.242 1.00 0.00 ATOM 251 N GLY 48 -14.997 2.997 6.701 1.00 0.00 ATOM 252 CA GLY 48 -15.052 1.528 6.687 1.00 0.00 ATOM 253 O GLY 48 -14.351 -0.255 5.238 1.00 0.00 ATOM 254 C GLY 48 -14.482 0.950 5.389 1.00 0.00 ATOM 255 N LEU 49 -14.104 1.823 4.466 1.00 0.00 ATOM 256 CA LEU 49 -13.552 1.395 3.218 1.00 0.00 ATOM 257 CB LEU 49 -13.658 2.509 2.174 1.00 0.00 ATOM 258 CG LEU 49 -15.074 2.949 1.796 1.00 0.00 ATOM 259 CD1 LEU 49 -15.031 4.132 0.839 1.00 0.00 ATOM 260 CD2 LEU 49 -15.850 1.796 1.179 1.00 0.00 ATOM 261 O LEU 49 -11.353 1.573 4.148 1.00 0.00 ATOM 262 C LEU 49 -12.099 0.968 3.386 1.00 0.00 ATOM 263 N GLU 50 -11.695 -0.066 2.656 1.00 0.00 ATOM 264 CA GLU 50 -10.342 -0.559 2.721 1.00 0.00 ATOM 265 CB GLU 50 -10.331 -2.086 2.822 1.00 0.00 ATOM 266 CG GLU 50 -10.958 -2.628 4.095 1.00 0.00 ATOM 267 CD GLU 50 -10.909 -4.142 4.168 1.00 0.00 ATOM 268 OE1 GLU 50 -9.830 -4.716 3.912 1.00 0.00 ATOM 269 OE2 GLU 50 -11.952 -4.756 4.481 1.00 0.00 ATOM 270 O GLU 50 -10.055 0.106 0.417 1.00 0.00 ATOM 271 C GLU 50 -9.520 -0.119 1.520 1.00 0.00 ATOM 272 N LYS 51 -8.209 -0.014 1.719 1.00 0.00 ATOM 273 CA LYS 51 -7.314 0.331 0.636 1.00 0.00 ATOM 274 CB LYS 51 -6.472 1.555 1.006 1.00 0.00 ATOM 275 CG LYS 51 -7.280 2.829 1.190 1.00 0.00 ATOM 276 CD LYS 51 -6.379 4.011 1.510 1.00 0.00 ATOM 277 CE LYS 51 -7.189 5.278 1.734 1.00 0.00 ATOM 278 NZ LYS 51 -6.323 6.435 2.093 1.00 0.00 ATOM 279 O LYS 51 -6.028 -1.569 1.353 1.00 0.00 ATOM 280 C LYS 51 -6.465 -0.922 0.382 1.00 0.00 ATOM 281 N THR 52 -6.236 -1.278 -0.880 1.00 0.00 ATOM 282 CA THR 52 -5.420 -2.436 -1.187 1.00 0.00 ATOM 283 CB THR 52 -6.206 -3.485 -1.995 1.00 0.00 ATOM 284 CG2 THR 52 -7.355 -4.042 -1.168 1.00 0.00 ATOM 285 OG1 THR 52 -6.745 -2.876 -3.176 1.00 0.00 ATOM 286 O THR 52 -4.228 -0.947 -2.632 1.00 0.00 ATOM 287 C THR 52 -4.192 -1.980 -1.954 1.00 0.00 ATOM 288 N PHE 53 -3.127 -2.771 -1.832 1.00 0.00 ATOM 289 CA PHE 53 -1.875 -2.551 -2.479 1.00 0.00 ATOM 290 CB PHE 53 -0.813 -2.126 -1.463 1.00 0.00 ATOM 291 CG PHE 53 -1.121 -0.828 -0.771 1.00 0.00 ATOM 292 CD1 PHE 53 -2.037 -0.779 0.266 1.00 0.00 ATOM 293 CD2 PHE 53 -0.496 0.344 -1.159 1.00 0.00 ATOM 294 CE1 PHE 53 -2.319 0.416 0.901 1.00 0.00 ATOM 295 CE2 PHE 53 -0.779 1.537 -0.523 1.00 0.00 ATOM 296 CZ PHE 53 -1.686 1.578 0.502 1.00 0.00 ATOM 297 O PHE 53 -1.650 -4.910 -2.674 1.00 0.00 ATOM 298 C PHE 53 -1.486 -3.830 -3.196 1.00 0.00 ATOM 299 N ARG 54 -0.880 -3.708 -4.353 1.00 0.00 ATOM 300 CA ARG 54 -0.529 -4.875 -5.152 1.00 0.00 ATOM 301 CB ARG 54 -1.181 -4.795 -6.533 1.00 0.00 ATOM 302 CG ARG 54 -0.818 -5.944 -7.459 1.00 0.00 ATOM 303 CD ARG 54 -1.612 -5.883 -8.754 1.00 0.00 ATOM 304 NE ARG 54 -3.033 -6.140 -8.536 1.00 0.00 ATOM 305 CZ ARG 54 -3.978 -5.942 -9.449 1.00 0.00 ATOM 306 NH1 ARG 54 -5.244 -6.204 -9.163 1.00 0.00 ATOM 307 NH2 ARG 54 -3.652 -5.482 -10.650 1.00 0.00 ATOM 308 O ARG 54 1.585 -4.101 -5.921 1.00 0.00 ATOM 309 C ARG 54 0.974 -4.935 -5.245 1.00 0.00 ATOM 310 N LEU 55 1.553 -5.936 -4.573 1.00 0.00 ATOM 311 CA LEU 55 3.009 -6.130 -4.555 1.00 0.00 ATOM 312 CB LEU 55 3.492 -6.437 -3.136 1.00 0.00 ATOM 313 CG LEU 55 4.987 -6.709 -2.973 1.00 0.00 ATOM 314 CD1 LEU 55 5.801 -5.472 -3.320 1.00 0.00 ATOM 315 CD2 LEU 55 5.300 -7.165 -1.554 1.00 0.00 ATOM 316 O LEU 55 2.986 -8.370 -5.331 1.00 0.00 ATOM 317 C LEU 55 3.431 -7.232 -5.486 1.00 0.00 ATOM 318 N GLN 56 4.304 -6.910 -6.444 1.00 0.00 ATOM 319 CA GLN 56 4.872 -7.914 -7.360 1.00 0.00 ATOM 320 CB GLN 56 5.649 -7.232 -8.488 1.00 0.00 ATOM 321 CG GLN 56 4.801 -6.330 -9.370 1.00 0.00 ATOM 322 CD GLN 56 3.733 -7.092 -10.126 1.00 0.00 ATOM 323 OE1 GLN 56 4.026 -8.066 -10.821 1.00 0.00 ATOM 324 NE2 GLN 56 2.488 -6.652 -9.994 1.00 0.00 ATOM 325 O GLN 56 6.177 -8.618 -5.435 1.00 0.00 ATOM 326 C GLN 56 5.774 -8.878 -6.590 1.00 0.00 ATOM 327 N ALA 57 6.116 -9.983 -7.241 1.00 0.00 ATOM 328 CA ALA 57 6.886 -11.037 -6.627 1.00 0.00 ATOM 329 CB ALA 57 7.023 -12.216 -7.579 1.00 0.00 ATOM 330 O ALA 57 8.822 -11.179 -5.253 1.00 0.00 ATOM 331 C ALA 57 8.253 -10.602 -6.192 1.00 0.00 ATOM 332 N GLN 58 8.780 -9.583 -6.847 1.00 0.00 ATOM 333 CA GLN 58 10.104 -9.064 -6.523 1.00 0.00 ATOM 334 CB GLN 58 10.608 -8.149 -7.641 1.00 0.00 ATOM 335 CG GLN 58 10.744 -8.835 -8.990 1.00 0.00 ATOM 336 CD GLN 58 11.752 -9.969 -8.968 1.00 0.00 ATOM 337 OE1 GLN 58 12.945 -9.746 -8.761 1.00 0.00 ATOM 338 NE2 GLN 58 11.273 -11.189 -9.184 1.00 0.00 ATOM 339 O GLN 58 11.195 -7.927 -4.728 1.00 0.00 ATOM 340 C GLN 58 10.128 -8.299 -5.195 1.00 0.00 ATOM 341 N GLN 59 9.213 -7.194 1.499 1.00 0.00 ATOM 342 CA GLN 59 8.423 -6.205 2.196 1.00 0.00 ATOM 343 CB GLN 59 8.100 -5.029 1.273 1.00 0.00 ATOM 344 CG GLN 59 9.299 -4.159 0.933 1.00 0.00 ATOM 345 CD GLN 59 8.965 -3.075 -0.073 1.00 0.00 ATOM 346 OE1 GLN 59 8.076 -3.241 -0.906 1.00 0.00 ATOM 347 NE2 GLN 59 9.683 -1.960 0.000 1.00 0.00 ATOM 348 O GLN 59 6.740 -6.566 3.865 1.00 0.00 ATOM 349 C GLN 59 7.150 -6.839 2.722 1.00 0.00 ATOM 350 N TYR 60 6.532 -7.679 1.882 1.00 0.00 ATOM 351 CA TYR 60 5.265 -8.309 2.225 1.00 0.00 ATOM 352 CB TYR 60 4.717 -9.097 1.031 1.00 0.00 ATOM 353 CG TYR 60 5.434 -10.402 0.778 1.00 0.00 ATOM 354 CD1 TYR 60 5.001 -11.578 1.375 1.00 0.00 ATOM 355 CD2 TYR 60 6.542 -10.455 -0.057 1.00 0.00 ATOM 356 CE1 TYR 60 5.650 -12.778 1.150 1.00 0.00 ATOM 357 CE2 TYR 60 7.203 -11.645 -0.294 1.00 0.00 ATOM 358 CZ TYR 60 6.748 -12.812 0.318 1.00 0.00 ATOM 359 OH TYR 60 7.395 -14.004 0.092 1.00 0.00 ATOM 360 O TYR 60 4.578 -9.244 4.307 1.00 0.00 ATOM 361 C TYR 60 5.426 -9.224 3.431 1.00 0.00 ATOM 362 N HIS 61 6.539 -9.940 3.480 1.00 0.00 ATOM 363 CA HIS 61 6.810 -10.873 4.561 1.00 0.00 ATOM 364 CB HIS 61 7.956 -11.813 4.183 1.00 0.00 ATOM 365 CG HIS 61 9.277 -11.125 4.034 1.00 0.00 ATOM 366 CD2 HIS 61 10.503 -11.051 4.816 1.00 0.00 ATOM 367 ND1 HIS 61 9.583 -10.325 2.955 1.00 0.00 ATOM 368 CE1 HIS 61 10.833 -9.851 3.100 1.00 0.00 ATOM 369 NE2 HIS 61 11.391 -10.281 4.215 1.00 0.00 ATOM 370 O HIS 61 7.257 -10.919 6.918 1.00 0.00 ATOM 371 C HIS 61 7.153 -10.224 5.898 1.00 0.00 ATOM 372 N ALA 62 7.298 -8.908 5.915 1.00 0.00 ATOM 373 CA ALA 62 7.642 -8.192 7.150 1.00 0.00 ATOM 374 CB ALA 62 8.737 -7.171 6.882 1.00 0.00 ATOM 375 O ALA 62 6.457 -6.940 8.791 1.00 0.00 ATOM 376 C ALA 62 6.411 -7.518 7.727 1.00 0.00 ATOM 377 N LEU 63 5.321 -7.504 6.983 1.00 0.00 ATOM 378 CA LEU 63 4.089 -6.952 7.514 1.00 0.00 ATOM 379 CB LEU 63 3.160 -6.525 6.375 1.00 0.00 ATOM 380 CG LEU 63 3.633 -5.349 5.519 1.00 0.00 ATOM 381 CD1 LEU 63 2.678 -5.107 4.361 1.00 0.00 ATOM 382 CD2 LEU 63 3.768 -4.090 6.363 1.00 0.00 ATOM 383 O LEU 63 3.825 -9.144 8.487 1.00 0.00 ATOM 384 C LEU 63 3.411 -7.976 8.409 1.00 0.00 ATOM 385 N THR 64 2.381 -7.524 9.105 1.00 0.00 ATOM 386 CA THR 64 1.615 -8.390 10.001 1.00 0.00 ATOM 387 CB THR 64 2.231 -8.429 11.411 1.00 0.00 ATOM 388 CG2 THR 64 1.442 -9.368 12.311 1.00 0.00 ATOM 389 OG1 THR 64 3.582 -8.897 11.334 1.00 0.00 ATOM 390 O THR 64 -0.158 -6.772 10.271 1.00 0.00 ATOM 391 C THR 64 0.133 -7.939 10.108 1.00 0.00 ATOM 392 N VAL 65 -0.810 -8.872 9.961 1.00 0.00 ATOM 393 CA VAL 65 -2.226 -8.558 10.097 1.00 0.00 ATOM 394 CB VAL 65 -3.108 -9.782 9.790 1.00 0.00 ATOM 395 CG1 VAL 65 -4.568 -9.472 10.081 1.00 0.00 ATOM 396 CG2 VAL 65 -2.929 -10.220 8.344 1.00 0.00 ATOM 397 O VAL 65 -2.046 -8.647 12.473 1.00 0.00 ATOM 398 C VAL 65 -2.480 -8.040 11.503 1.00 0.00 ATOM 399 N GLY 66 -3.181 -6.921 11.625 1.00 0.00 ATOM 400 CA GLY 66 -3.421 -6.344 12.934 1.00 0.00 ATOM 401 O GLY 66 -2.558 -4.628 14.348 1.00 0.00 ATOM 402 C GLY 66 -2.384 -5.289 13.329 1.00 0.00 ATOM 403 N ASP 67 -1.315 -5.129 12.531 1.00 0.00 ATOM 404 CA ASP 67 -0.257 -4.148 12.812 1.00 0.00 ATOM 405 CB ASP 67 1.124 -4.782 12.630 1.00 0.00 ATOM 406 CG ASP 67 1.422 -5.838 13.676 1.00 0.00 ATOM 407 OD1 ASP 67 0.764 -5.827 14.736 1.00 0.00 ATOM 408 OD2 ASP 67 2.316 -6.678 13.433 1.00 0.00 ATOM 409 O ASP 67 -0.751 -3.022 10.742 1.00 0.00 ATOM 410 C ASP 67 -0.385 -2.927 11.928 1.00 0.00 ATOM 411 N GLN 68 -0.095 -1.776 12.516 1.00 0.00 ATOM 412 CA GLN 68 -0.128 -0.527 11.787 1.00 0.00 ATOM 413 CB GLN 68 -0.093 0.658 12.755 1.00 0.00 ATOM 414 CG GLN 68 -0.259 2.012 12.085 1.00 0.00 ATOM 415 CD GLN 68 -0.312 3.154 13.080 1.00 0.00 ATOM 416 OE1 GLN 68 -0.514 2.938 14.277 1.00 0.00 ATOM 417 NE2 GLN 68 -0.128 4.374 12.591 1.00 0.00 ATOM 418 O GLN 68 2.113 -1.029 11.188 1.00 0.00 ATOM 419 C GLN 68 1.058 -0.534 10.842 1.00 0.00 ATOM 420 N GLY 69 0.887 -0.050 9.625 1.00 0.00 ATOM 421 CA GLY 69 2.006 0.070 8.692 1.00 0.00 ATOM 422 O GLY 69 0.722 1.871 7.820 1.00 0.00 ATOM 423 C GLY 69 1.815 1.325 7.861 1.00 0.00 ATOM 424 N THR 70 2.885 1.741 7.191 1.00 0.00 ATOM 425 CA THR 70 2.888 2.867 6.300 1.00 0.00 ATOM 426 CB THR 70 3.654 4.061 6.901 1.00 0.00 ATOM 427 CG2 THR 70 3.543 5.277 5.994 1.00 0.00 ATOM 428 OG1 THR 70 3.102 4.391 8.181 1.00 0.00 ATOM 429 O THR 70 4.613 1.830 5.049 1.00 0.00 ATOM 430 C THR 70 3.507 2.370 5.038 1.00 0.00 ATOM 431 N LEU 71 2.798 2.583 3.937 1.00 0.00 ATOM 432 CA LEU 71 3.207 2.104 2.635 1.00 0.00 ATOM 433 CB LEU 71 2.392 0.873 2.235 1.00 0.00 ATOM 434 CG LEU 71 2.671 0.296 0.846 1.00 0.00 ATOM 435 CD1 LEU 71 4.087 -0.254 0.768 1.00 0.00 ATOM 436 CD2 LEU 71 1.664 -0.789 0.502 1.00 0.00 ATOM 437 O LEU 71 2.064 3.929 1.554 1.00 0.00 ATOM 438 C LEU 71 3.060 3.200 1.584 1.00 0.00 ATOM 439 N SER 72 4.089 3.352 0.760 1.00 0.00 ATOM 440 CA SER 72 4.089 4.279 -0.357 1.00 0.00 ATOM 441 CB SER 72 5.473 4.907 -0.531 1.00 0.00 ATOM 442 OG SER 72 5.517 5.735 -1.682 1.00 0.00 ATOM 443 O SER 72 4.121 2.352 -1.742 1.00 0.00 ATOM 444 C SER 72 3.653 3.469 -1.562 1.00 0.00 ATOM 445 N TYR 73 2.779 4.022 -2.390 1.00 0.00 ATOM 446 CA TYR 73 2.314 3.320 -3.564 1.00 0.00 ATOM 447 CB TYR 73 1.131 2.416 -3.215 1.00 0.00 ATOM 448 CG TYR 73 0.621 1.597 -4.379 1.00 0.00 ATOM 449 CD1 TYR 73 1.291 0.453 -4.791 1.00 0.00 ATOM 450 CD2 TYR 73 -0.527 1.972 -5.064 1.00 0.00 ATOM 451 CE1 TYR 73 0.833 -0.301 -5.855 1.00 0.00 ATOM 452 CE2 TYR 73 -1.001 1.231 -6.129 1.00 0.00 ATOM 453 CZ TYR 73 -0.309 0.085 -6.522 1.00 0.00 ATOM 454 OH TYR 73 -0.767 -0.664 -7.581 1.00 0.00 ATOM 455 O TYR 73 1.774 5.512 -4.291 1.00 0.00 ATOM 456 C TYR 73 1.940 4.315 -4.615 1.00 0.00 ATOM 457 N LYS 74 1.761 3.826 -5.852 1.00 0.00 ATOM 458 CA LYS 74 1.456 4.674 -7.003 1.00 0.00 ATOM 459 CB LYS 74 2.448 4.415 -8.138 1.00 0.00 ATOM 460 CG LYS 74 3.884 4.783 -7.803 1.00 0.00 ATOM 461 CD LYS 74 4.808 4.542 -8.986 1.00 0.00 ATOM 462 CE LYS 74 6.241 4.925 -8.655 1.00 0.00 ATOM 463 NZ LYS 74 7.158 4.686 -9.803 1.00 0.00 ATOM 464 O LYS 74 -0.421 3.342 -7.607 1.00 0.00 ATOM 465 C LYS 74 0.051 4.470 -7.514 1.00 0.00 TER END