PFRMAT TS TARGET T0201 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 Our fold-recognition was pretty useless for this protein, picking up METHOD only a single helix or single hairpin. METHOD METHOD We ended up constructing this one mostly by adding sheet constraints METHOD for our predicted strands and helix constraints for the predicted helices. METHOD With only 5 strands and 2 helices, the number of possilbe topologies METHOD seemed limited, but we couldn't get any of the obvious ones to click METHOD into place easily. METHOD METHOD We tried using contact prediction to aid in the choice of toplogy, but METHOD ended up with several adequate and no really good models. METHOD METHOD This is model try18-opt2. Topology is s2^vs1||s5^vs3^vs4. METHOD Strand5 is broken but otherwise this looks good. METHOD REMARK 6 REMARK 6 T0201 model 4 Thu Aug 5 00:12:48 2004 MODEL 4 PARENT 1g9g_A 1ohv_A 1ogi_A 1fae_A 1k3s_A REMARK 7 REMARK 7 ALLPARENTS 1g9g_A 1ohv_A 1ogi_A 1fae_A 1k3s_A 1h16_A 1v7o_A REMARK 7 ALLPARENTS 1lxn_A 1go2_A 1que 1osd_A 1cm5_A 3fru_A 1kfu_S REMARK 7 ALLPARENTS 1alv_A 1aj5_A 1bup_A ATOM 1 N MET 1 11.155 -11.332 -1.038 1.00 0.00 ATOM 2 CA MET 1 11.339 -10.072 -0.358 1.00 0.00 ATOM 3 CB MET 1 12.507 -9.296 -0.971 1.00 0.00 ATOM 4 CG MET 1 13.850 -9.996 -0.843 1.00 0.00 ATOM 5 SD MET 1 14.376 -10.185 0.871 1.00 0.00 ATOM 6 CE MET 1 15.816 -11.231 0.670 1.00 0.00 ATOM 7 O MET 1 9.801 -8.610 -1.460 1.00 0.00 ATOM 8 C MET 1 10.037 -9.294 -0.464 1.00 0.00 ATOM 9 N ILE 2 9.164 -9.483 0.503 1.00 0.00 ATOM 10 CA ILE 2 7.903 -8.749 0.514 1.00 0.00 ATOM 11 CB ILE 2 6.670 -9.629 0.230 1.00 0.00 ATOM 12 CG1 ILE 2 6.581 -10.767 1.248 1.00 0.00 ATOM 13 CG2 ILE 2 6.756 -10.232 -1.163 1.00 0.00 ATOM 14 CD1 ILE 2 5.294 -11.557 1.169 1.00 0.00 ATOM 15 O ILE 2 8.438 -8.501 2.866 1.00 0.00 ATOM 16 C ILE 2 7.756 -8.113 1.897 1.00 0.00 ATOM 17 N LYS 3 6.865 -7.029 1.895 1.00 0.00 ATOM 18 CA LYS 3 6.588 -6.359 3.170 1.00 0.00 ATOM 19 CB LYS 3 6.959 -4.879 3.045 1.00 0.00 ATOM 20 CG LYS 3 8.440 -4.628 2.812 1.00 0.00 ATOM 21 CD LYS 3 9.268 -5.059 4.010 1.00 0.00 ATOM 22 CE LYS 3 8.876 -4.288 5.259 1.00 0.00 ATOM 23 NZ LYS 3 9.769 -4.600 6.409 1.00 0.00 ATOM 24 O LYS 3 4.258 -6.262 2.578 1.00 0.00 ATOM 25 C LYS 3 5.089 -6.500 3.459 1.00 0.00 ATOM 26 N VAL 4 4.737 -6.909 4.687 1.00 0.00 ATOM 27 CA VAL 4 3.348 -7.141 5.019 1.00 0.00 ATOM 28 CB VAL 4 3.189 -8.607 5.413 1.00 0.00 ATOM 29 CG1 VAL 4 1.779 -8.893 5.879 1.00 0.00 ATOM 30 CG2 VAL 4 3.546 -9.475 4.194 1.00 0.00 ATOM 31 O VAL 4 3.730 -6.254 7.229 1.00 0.00 ATOM 32 C VAL 4 2.961 -6.356 6.251 1.00 0.00 ATOM 33 N THR 5 1.585 -5.727 6.262 1.00 0.00 ATOM 34 CA THR 5 0.997 -5.067 7.430 1.00 0.00 ATOM 35 CB THR 5 0.694 -3.573 7.260 1.00 0.00 ATOM 36 CG2 THR 5 1.912 -2.717 6.958 1.00 0.00 ATOM 37 OG1 THR 5 -0.235 -3.374 6.190 1.00 0.00 ATOM 38 O THR 5 -1.117 -6.066 6.856 1.00 0.00 ATOM 39 C THR 5 -0.301 -5.786 7.765 1.00 0.00 ATOM 40 N VAL 6 -0.418 -5.999 9.063 1.00 0.00 ATOM 41 CA VAL 6 -1.612 -6.658 9.530 1.00 0.00 ATOM 42 CB VAL 6 -1.294 -8.058 10.097 1.00 0.00 ATOM 43 CG1 VAL 6 -2.576 -8.720 10.631 1.00 0.00 ATOM 44 CG2 VAL 6 -0.646 -8.913 9.029 1.00 0.00 ATOM 45 O VAL 6 -1.406 -5.267 11.482 1.00 0.00 ATOM 46 C VAL 6 -2.173 -5.795 10.662 1.00 0.00 ATOM 47 N THR 7 -3.472 -5.537 10.630 1.00 0.00 ATOM 48 CA THR 7 -4.114 -4.770 11.690 1.00 0.00 ATOM 49 CB THR 7 -4.782 -3.489 11.210 1.00 0.00 ATOM 50 CG2 THR 7 -5.377 -2.679 12.350 1.00 0.00 ATOM 51 OG1 THR 7 -3.879 -2.581 10.687 1.00 0.00 ATOM 52 O THR 7 -6.076 -6.127 11.534 1.00 0.00 ATOM 53 C THR 7 -5.209 -5.640 12.262 1.00 0.00 ATOM 54 N ASN 8 -5.140 -5.837 13.574 1.00 0.00 ATOM 55 CA ASN 8 -6.174 -6.601 14.260 1.00 0.00 ATOM 56 CB ASN 8 -5.758 -6.923 15.702 1.00 0.00 ATOM 57 CG ASN 8 -4.873 -8.158 15.794 1.00 0.00 ATOM 58 ND2 ASN 8 -3.832 -8.083 16.612 1.00 0.00 ATOM 59 OD1 ASN 8 -5.138 -9.175 15.148 1.00 0.00 ATOM 60 O ASN 8 -8.600 -6.362 14.136 1.00 0.00 ATOM 61 C ASN 8 -7.494 -5.836 14.255 1.00 0.00 ATOM 62 N SER 9 -7.813 -6.404 11.869 1.00 0.00 ATOM 63 CA SER 9 -8.940 -6.310 10.921 1.00 0.00 ATOM 64 CB SER 9 -9.837 -5.120 11.269 1.00 0.00 ATOM 65 OG SER 9 -10.446 -5.296 12.536 1.00 0.00 ATOM 66 O SER 9 -9.653 -6.512 8.640 1.00 0.00 ATOM 67 C SER 9 -8.760 -6.120 9.405 1.00 0.00 ATOM 68 N PHE 10 -7.581 -5.657 8.977 1.00 0.00 ATOM 69 CA PHE 10 -7.253 -5.492 7.547 1.00 0.00 ATOM 70 CB PHE 10 -7.293 -4.014 7.156 1.00 0.00 ATOM 71 CG PHE 10 -8.645 -3.378 7.323 1.00 0.00 ATOM 72 CD1 PHE 10 -8.979 -2.728 8.497 1.00 0.00 ATOM 73 CD2 PHE 10 -9.580 -3.431 6.304 1.00 0.00 ATOM 74 CE1 PHE 10 -10.222 -2.144 8.651 1.00 0.00 ATOM 75 CE2 PHE 10 -10.824 -2.847 6.458 1.00 0.00 ATOM 76 CZ PHE 10 -11.146 -2.205 7.625 1.00 0.00 ATOM 77 O PHE 10 -4.981 -5.908 8.095 1.00 0.00 ATOM 78 C PHE 10 -5.861 -6.032 7.265 1.00 0.00 ATOM 79 N PHE 11 -5.656 -6.621 6.096 1.00 0.00 ATOM 80 CA PHE 11 -4.321 -7.086 5.714 1.00 0.00 ATOM 81 CB PHE 11 -4.333 -8.594 5.450 1.00 0.00 ATOM 82 CG PHE 11 -4.659 -9.418 6.662 1.00 0.00 ATOM 83 CD1 PHE 11 -5.964 -9.787 6.937 1.00 0.00 ATOM 84 CD2 PHE 11 -3.660 -9.826 7.529 1.00 0.00 ATOM 85 CE1 PHE 11 -6.264 -10.546 8.052 1.00 0.00 ATOM 86 CE2 PHE 11 -3.959 -10.584 8.645 1.00 0.00 ATOM 87 CZ PHE 11 -5.256 -10.945 8.907 1.00 0.00 ATOM 88 O PHE 11 -4.720 -6.183 3.510 1.00 0.00 ATOM 89 C PHE 11 -3.907 -6.352 4.454 1.00 0.00 ATOM 90 N GLU 12 -2.676 -5.707 4.408 1.00 0.00 ATOM 91 CA GLU 12 -2.047 -5.168 3.213 1.00 0.00 ATOM 92 CB GLU 12 -1.911 -3.648 3.317 1.00 0.00 ATOM 93 CG GLU 12 -3.231 -2.919 3.508 1.00 0.00 ATOM 94 CD GLU 12 -4.065 -2.883 2.243 1.00 0.00 ATOM 95 OE1 GLU 12 -3.524 -3.209 1.166 1.00 0.00 ATOM 96 OE2 GLU 12 -5.260 -2.531 2.329 1.00 0.00 ATOM 97 O GLU 12 0.071 -6.041 3.849 1.00 0.00 ATOM 98 C GLU 12 -0.655 -5.693 2.926 1.00 0.00 ATOM 99 N VAL 13 -0.305 -5.798 1.645 1.00 0.00 ATOM 100 CA VAL 13 1.014 -6.316 1.292 1.00 0.00 ATOM 101 CB VAL 13 0.857 -7.651 0.542 1.00 0.00 ATOM 102 CG1 VAL 13 2.215 -8.183 0.109 1.00 0.00 ATOM 103 CG2 VAL 13 0.171 -8.711 1.416 1.00 0.00 ATOM 104 O VAL 13 1.085 -4.853 -0.591 1.00 0.00 ATOM 105 C VAL 13 1.711 -5.387 0.326 1.00 0.00 ATOM 106 N THR 14 2.995 -5.171 0.527 1.00 0.00 ATOM 107 CA THR 14 3.783 -4.311 -0.346 1.00 0.00 ATOM 108 CB THR 14 5.003 -3.727 0.391 1.00 0.00 ATOM 109 CG2 THR 14 5.832 -2.867 -0.550 1.00 0.00 ATOM 110 OG1 THR 14 4.560 -2.918 1.488 1.00 0.00 ATOM 111 O THR 14 4.206 -4.612 -2.706 1.00 0.00 ATOM 112 C THR 14 4.309 -5.081 -1.566 1.00 0.00 ATOM 113 N GLY 15 4.813 -6.382 -1.246 1.00 0.00 ATOM 114 CA GLY 15 5.397 -7.214 -2.287 1.00 0.00 ATOM 115 O GLY 15 4.765 -7.915 -4.481 1.00 0.00 ATOM 116 C GLY 15 4.410 -7.752 -3.312 1.00 0.00 ATOM 117 N HIS 16 3.184 -8.036 -2.875 1.00 0.00 ATOM 118 CA HIS 16 2.169 -8.555 -3.784 1.00 0.00 ATOM 119 CB HIS 16 1.977 -7.608 -4.970 1.00 0.00 ATOM 120 CG HIS 16 1.400 -6.279 -4.596 1.00 0.00 ATOM 121 CD2 HIS 16 0.718 -5.735 -3.431 1.00 0.00 ATOM 122 ND1 HIS 16 1.437 -5.187 -5.437 1.00 0.00 ATOM 123 CE1 HIS 16 0.846 -4.145 -4.826 1.00 0.00 ATOM 124 NE2 HIS 16 0.412 -4.466 -3.623 1.00 0.00 ATOM 125 O HIS 16 3.229 -10.709 -3.956 1.00 0.00 ATOM 126 C HIS 16 2.405 -9.923 -4.427 1.00 0.00 ATOM 127 N ALA 17 2.002 -9.718 -5.758 1.00 0.00 ATOM 128 CA ALA 17 2.177 -10.960 -6.507 1.00 0.00 ATOM 129 CB ALA 17 1.204 -11.017 -7.675 1.00 0.00 ATOM 130 O ALA 17 4.261 -9.934 -7.084 1.00 0.00 ATOM 131 C ALA 17 3.614 -10.976 -7.017 1.00 0.00 ATOM 132 N PRO 18 4.160 -12.169 -7.296 1.00 0.00 ATOM 133 CA PRO 18 5.541 -12.292 -7.770 1.00 0.00 ATOM 134 CB PRO 18 5.647 -13.750 -8.223 1.00 0.00 ATOM 135 CG PRO 18 4.694 -14.486 -7.342 1.00 0.00 ATOM 136 CD PRO 18 3.484 -13.603 -7.208 1.00 0.00 ATOM 137 O PRO 18 6.930 -10.688 -8.866 1.00 0.00 ATOM 138 C PRO 18 5.909 -11.364 -8.923 1.00 0.00 ATOM 139 N ASP 19 5.060 -11.300 -9.950 1.00 0.00 ATOM 140 CA ASP 19 5.360 -10.448 -11.096 1.00 0.00 ATOM 141 CB ASP 19 4.386 -10.710 -12.249 1.00 0.00 ATOM 142 CG ASP 19 4.620 -12.045 -12.932 1.00 0.00 ATOM 143 OD1 ASP 19 5.609 -12.731 -12.606 1.00 0.00 ATOM 144 OD2 ASP 19 3.822 -12.401 -13.817 1.00 0.00 ATOM 145 O ASP 19 5.994 -8.130 -11.398 1.00 0.00 ATOM 146 C ASP 19 5.324 -8.944 -10.738 1.00 0.00 ATOM 147 N LYS 20 5.076 -8.703 -9.270 1.00 0.00 ATOM 148 CA LYS 20 4.995 -7.356 -8.700 1.00 0.00 ATOM 149 CB LYS 20 3.563 -7.047 -8.259 1.00 0.00 ATOM 150 CG LYS 20 2.551 -7.039 -9.394 1.00 0.00 ATOM 151 CD LYS 20 1.169 -6.651 -8.899 1.00 0.00 ATOM 152 CE LYS 20 0.152 -6.664 -10.030 1.00 0.00 ATOM 153 NZ LYS 20 -1.209 -6.289 -9.557 1.00 0.00 ATOM 154 O LYS 20 5.834 -6.091 -6.848 1.00 0.00 ATOM 155 C LYS 20 5.885 -7.142 -7.473 1.00 0.00 ATOM 156 N THR 21 6.737 -8.106 -7.134 1.00 0.00 ATOM 157 CA THR 21 7.577 -7.919 -5.949 1.00 0.00 ATOM 158 CB THR 21 7.793 -9.245 -5.197 1.00 0.00 ATOM 159 CG2 THR 21 6.459 -9.839 -4.768 1.00 0.00 ATOM 160 OG1 THR 21 8.463 -10.179 -6.053 1.00 0.00 ATOM 161 O THR 21 9.649 -6.905 -5.366 1.00 0.00 ATOM 162 C THR 21 8.962 -7.375 -6.289 1.00 0.00 ATOM 163 N LEU 22 9.365 -7.487 -7.546 1.00 0.00 ATOM 164 CA LEU 22 10.675 -7.017 -8.010 1.00 0.00 ATOM 165 CB LEU 22 10.829 -7.254 -9.514 1.00 0.00 ATOM 166 CG LEU 22 10.954 -8.712 -9.962 1.00 0.00 ATOM 167 CD1 LEU 22 10.915 -8.814 -11.479 1.00 0.00 ATOM 168 CD2 LEU 22 12.262 -9.314 -9.477 1.00 0.00 ATOM 169 O LEU 22 11.967 -5.078 -7.367 1.00 0.00 ATOM 170 C LEU 22 10.891 -5.537 -7.765 1.00 0.00 ATOM 171 N CYS 23 9.800 -4.689 -7.930 1.00 0.00 ATOM 172 CA CYS 23 9.886 -3.251 -7.694 1.00 0.00 ATOM 173 CB CYS 23 8.522 -2.583 -7.988 1.00 0.00 ATOM 174 SG CYS 23 7.176 -3.191 -6.920 1.00 0.00 ATOM 175 O CYS 23 10.873 -1.833 -5.981 1.00 0.00 ATOM 176 C CYS 23 10.349 -2.907 -6.289 1.00 0.00 ATOM 177 N ALA 24 9.903 -0.110 -6.638 1.00 0.00 ATOM 178 CA ALA 24 8.742 0.606 -7.160 1.00 0.00 ATOM 179 CB ALA 24 8.622 0.399 -8.662 1.00 0.00 ATOM 180 O ALA 24 6.620 0.891 -6.099 1.00 0.00 ATOM 181 C ALA 24 7.473 0.108 -6.506 1.00 0.00 ATOM 182 N SER 25 7.364 -1.212 -6.407 1.00 0.00 ATOM 183 CA SER 25 6.208 -1.847 -5.795 1.00 0.00 ATOM 184 CB SER 25 6.286 -3.357 -5.882 1.00 0.00 ATOM 185 OG SER 25 6.269 -3.778 -7.238 1.00 0.00 ATOM 186 O SER 25 5.094 -1.032 -3.858 1.00 0.00 ATOM 187 C SER 25 6.166 -1.416 -4.331 1.00 0.00 ATOM 188 N VAL 26 7.288 -1.426 -3.653 1.00 0.00 ATOM 189 CA VAL 26 7.271 -1.005 -2.266 1.00 0.00 ATOM 190 CB VAL 26 8.599 -1.301 -1.611 1.00 0.00 ATOM 191 CG1 VAL 26 8.653 -0.663 -0.205 1.00 0.00 ATOM 192 CG2 VAL 26 8.784 -2.839 -1.512 1.00 0.00 ATOM 193 O VAL 26 6.220 0.815 -1.215 1.00 0.00 ATOM 194 C VAL 26 7.007 0.479 -2.089 1.00 0.00 ATOM 195 N SER 27 7.576 1.434 -2.972 1.00 0.00 ATOM 196 CA SER 27 7.265 2.841 -2.813 1.00 0.00 ATOM 197 CB SER 27 7.977 3.671 -3.885 1.00 0.00 ATOM 198 OG SER 27 9.381 3.637 -3.707 1.00 0.00 ATOM 199 O SER 27 5.127 3.620 -2.062 1.00 0.00 ATOM 200 C SER 27 5.761 3.026 -2.948 1.00 0.00 ATOM 201 N LEU 28 5.213 2.473 -4.032 1.00 0.00 ATOM 202 CA LEU 28 3.805 2.736 -4.313 1.00 0.00 ATOM 203 CB LEU 28 3.448 2.277 -5.728 1.00 0.00 ATOM 204 CG LEU 28 4.060 3.081 -6.877 1.00 0.00 ATOM 205 CD1 LEU 28 3.773 2.416 -8.213 1.00 0.00 ATOM 206 CD2 LEU 28 3.488 4.489 -6.913 1.00 0.00 ATOM 207 O LEU 28 1.971 2.659 -2.752 1.00 0.00 ATOM 208 C LEU 28 2.914 2.050 -3.271 1.00 0.00 ATOM 209 N LEU 29 3.167 0.783 -2.980 1.00 0.00 ATOM 210 CA LEU 29 2.348 0.029 -2.037 1.00 0.00 ATOM 211 CB LEU 29 2.867 -1.422 -1.935 1.00 0.00 ATOM 212 CG LEU 29 2.772 -2.257 -3.222 1.00 0.00 ATOM 213 CD1 LEU 29 3.406 -3.621 -2.945 1.00 0.00 ATOM 214 CD2 LEU 29 1.309 -2.415 -3.662 1.00 0.00 ATOM 215 O LEU 29 1.263 0.719 -0.032 1.00 0.00 ATOM 216 C LEU 29 2.299 0.732 -0.690 1.00 0.00 ATOM 217 N THR 30 3.390 1.364 -0.280 1.00 0.00 ATOM 218 CA THR 30 3.340 2.070 0.999 1.00 0.00 ATOM 219 CB THR 30 4.738 2.492 1.527 1.00 0.00 ATOM 220 CG2 THR 30 5.767 1.325 1.521 1.00 0.00 ATOM 221 OG1 THR 30 5.276 3.582 0.778 1.00 0.00 ATOM 222 O THR 30 1.830 3.683 1.871 1.00 0.00 ATOM 223 C THR 30 2.444 3.311 0.880 1.00 0.00 ATOM 224 N GLN 31 2.353 3.918 -0.302 1.00 0.00 ATOM 225 CA GLN 31 1.376 5.017 -0.454 1.00 0.00 ATOM 226 CB GLN 31 1.647 5.684 -1.807 1.00 0.00 ATOM 227 CG GLN 31 3.071 6.295 -1.769 1.00 0.00 ATOM 228 CD GLN 31 3.376 7.102 -2.997 1.00 0.00 ATOM 229 OE1 GLN 31 4.117 8.062 -2.831 1.00 0.00 ATOM 230 NE2 GLN 31 2.884 6.824 -4.173 1.00 0.00 ATOM 231 O GLN 31 -0.948 5.242 0.059 1.00 0.00 ATOM 232 C GLN 31 -0.045 4.511 -0.402 1.00 0.00 ATOM 233 N HIS 32 -0.291 3.284 -0.910 1.00 0.00 ATOM 234 CA HIS 32 -1.619 2.700 -0.757 1.00 0.00 ATOM 235 CB HIS 32 -1.729 1.287 -1.347 1.00 0.00 ATOM 236 CG HIS 32 -1.805 1.252 -2.854 1.00 0.00 ATOM 237 CD2 HIS 32 -0.848 1.304 -3.809 1.00 0.00 ATOM 238 ND1 HIS 32 -3.018 1.145 -3.496 1.00 0.00 ATOM 239 CE1 HIS 32 -2.801 1.129 -4.814 1.00 0.00 ATOM 240 NE2 HIS 32 -1.506 1.228 -5.028 1.00 0.00 ATOM 241 O HIS 32 -3.018 2.945 1.161 1.00 0.00 ATOM 242 C HIS 32 -1.946 2.554 0.722 1.00 0.00 ATOM 243 N VAL 33 -1.014 1.986 1.498 1.00 0.00 ATOM 244 CA VAL 33 -1.204 1.865 2.949 1.00 0.00 ATOM 245 CB VAL 33 -0.034 1.096 3.595 1.00 0.00 ATOM 246 CG1 VAL 33 -0.236 0.965 5.103 1.00 0.00 ATOM 247 CG2 VAL 33 0.107 -0.298 2.976 1.00 0.00 ATOM 248 O VAL 33 -2.261 3.452 4.425 1.00 0.00 ATOM 249 C VAL 33 -1.370 3.247 3.581 1.00 0.00 ATOM 250 N ALA 34 -0.528 4.204 3.194 1.00 0.00 ATOM 251 CA ALA 34 -0.660 5.546 3.781 1.00 0.00 ATOM 252 CB ALA 34 0.504 6.415 3.206 1.00 0.00 ATOM 253 O ALA 34 -2.705 6.662 4.373 1.00 0.00 ATOM 254 C ALA 34 -2.014 6.190 3.469 1.00 0.00 ATOM 255 N ASN 35 -2.448 6.247 2.191 1.00 0.00 ATOM 256 CA ASN 35 -3.729 6.846 1.805 1.00 0.00 ATOM 257 CB ASN 35 -3.928 6.818 0.288 1.00 0.00 ATOM 258 CG ASN 35 -2.985 7.753 -0.441 1.00 0.00 ATOM 259 ND2 ASN 35 -2.791 7.507 -1.731 1.00 0.00 ATOM 260 OD1 ASN 35 -2.440 8.685 0.151 1.00 0.00 ATOM 261 O ASN 35 -5.918 6.896 2.802 1.00 0.00 ATOM 262 C ASN 35 -4.969 6.203 2.442 1.00 0.00 ATOM 263 N PHE 36 -4.953 4.882 2.588 1.00 0.00 ATOM 264 CA PHE 36 -6.085 4.199 3.196 1.00 0.00 ATOM 265 CB PHE 36 -5.888 2.684 3.142 1.00 0.00 ATOM 266 CG PHE 36 -6.997 1.904 3.788 1.00 0.00 ATOM 267 CD1 PHE 36 -8.192 1.689 3.123 1.00 0.00 ATOM 268 CD2 PHE 36 -6.848 1.386 5.064 1.00 0.00 ATOM 269 CE1 PHE 36 -9.212 0.972 3.717 1.00 0.00 ATOM 270 CE2 PHE 36 -7.868 0.670 5.659 1.00 0.00 ATOM 271 CZ PHE 36 -9.047 0.462 4.991 1.00 0.00 ATOM 272 O PHE 36 -7.360 4.926 5.104 1.00 0.00 ATOM 273 C PHE 36 -6.254 4.607 4.656 1.00 0.00 ATOM 274 N LEU 37 -5.150 4.603 5.401 1.00 0.00 ATOM 275 CA LEU 37 -5.205 4.995 6.803 1.00 0.00 ATOM 276 CB LEU 37 -3.826 4.853 7.452 1.00 0.00 ATOM 277 CG LEU 37 -3.308 3.425 7.640 1.00 0.00 ATOM 278 CD1 LEU 37 -1.866 3.436 8.121 1.00 0.00 ATOM 279 CD2 LEU 37 -4.148 2.680 8.667 1.00 0.00 ATOM 280 O LEU 37 -6.581 6.781 7.666 1.00 0.00 ATOM 281 C LEU 37 -5.680 6.451 6.887 1.00 0.00 ATOM 282 N LYS 38 -5.130 7.302 6.031 1.00 0.00 ATOM 283 CA LYS 38 -5.497 8.711 5.997 1.00 0.00 ATOM 284 CB LYS 38 -4.581 9.483 5.044 1.00 0.00 ATOM 285 CG LYS 38 -4.857 10.976 4.992 1.00 0.00 ATOM 286 CD LYS 38 -3.853 11.691 4.100 1.00 0.00 ATOM 287 CE LYS 38 -4.143 13.182 4.030 1.00 0.00 ATOM 288 NZ LYS 38 -3.182 13.893 3.143 1.00 0.00 ATOM 289 O LYS 38 -7.649 9.777 6.036 1.00 0.00 ATOM 290 C LYS 38 -6.950 8.882 5.556 1.00 0.00 ATOM 291 N ALA 39 -7.391 8.020 4.646 1.00 0.00 ATOM 292 CA ALA 39 -8.766 8.079 4.155 1.00 0.00 ATOM 293 CB ALA 39 -8.991 7.044 3.063 1.00 0.00 ATOM 294 O ALA 39 -10.742 8.566 5.410 1.00 0.00 ATOM 295 C ALA 39 -9.766 7.830 5.277 1.00 0.00 ATOM 296 N GLU 40 -9.496 6.817 6.102 1.00 0.00 ATOM 297 CA GLU 40 -10.366 6.482 7.229 1.00 0.00 ATOM 298 CB GLU 40 -9.858 5.228 7.943 1.00 0.00 ATOM 299 CG GLU 40 -9.917 3.966 7.098 1.00 0.00 ATOM 300 CD GLU 40 -9.446 2.738 7.852 1.00 0.00 ATOM 301 OE1 GLU 40 -8.317 2.763 8.385 1.00 0.00 ATOM 302 OE2 GLU 40 -10.208 1.749 7.911 1.00 0.00 ATOM 303 O GLU 40 -11.467 7.909 8.807 1.00 0.00 ATOM 304 C GLU 40 -10.411 7.617 8.242 1.00 0.00 ATOM 305 N LYS 41 -9.141 8.209 8.199 1.00 0.00 ATOM 306 CA LYS 41 -8.667 9.149 9.210 1.00 0.00 ATOM 307 CB LYS 41 -9.720 10.226 9.475 1.00 0.00 ATOM 308 CG LYS 41 -9.959 11.163 8.302 1.00 0.00 ATOM 309 CD LYS 41 -11.001 12.216 8.640 1.00 0.00 ATOM 310 CE LYS 41 -11.251 13.143 7.461 1.00 0.00 ATOM 311 NZ LYS 41 -12.279 14.174 7.773 1.00 0.00 ATOM 312 O LYS 41 -8.480 9.053 11.613 1.00 0.00 ATOM 313 C LYS 41 -8.332 8.479 10.532 1.00 0.00 ATOM 314 N LYS 42 -7.748 7.061 10.559 1.00 0.00 ATOM 315 CA LYS 42 -7.328 6.307 11.737 1.00 0.00 ATOM 316 CB LYS 42 -7.737 4.840 11.581 1.00 0.00 ATOM 317 CG LYS 42 -9.228 4.631 11.372 1.00 0.00 ATOM 318 CD LYS 42 -10.021 5.034 12.605 1.00 0.00 ATOM 319 CE LYS 42 -11.490 4.672 12.459 1.00 0.00 ATOM 320 NZ LYS 42 -12.297 5.152 13.614 1.00 0.00 ATOM 321 O LYS 42 -5.122 6.648 10.906 1.00 0.00 ATOM 322 C LYS 42 -5.813 6.397 11.897 1.00 0.00 ATOM 323 N ALA 43 -5.391 6.364 13.199 1.00 0.00 ATOM 324 CA ALA 43 -3.962 6.495 13.546 1.00 0.00 ATOM 325 CB ALA 43 -3.755 6.268 15.036 1.00 0.00 ATOM 326 O ALA 43 -3.456 4.394 12.466 1.00 0.00 ATOM 327 C ALA 43 -3.056 5.522 12.803 1.00 0.00 ATOM 328 N LYS 44 -1.540 5.289 13.045 1.00 0.00 ATOM 329 CA LYS 44 -0.796 4.388 12.195 1.00 0.00 ATOM 330 CB LYS 44 -0.126 5.147 11.047 1.00 0.00 ATOM 331 CG LYS 44 -1.096 5.667 9.999 1.00 0.00 ATOM 332 CD LYS 44 -0.364 6.391 8.882 1.00 0.00 ATOM 333 CE LYS 44 -1.333 6.897 7.825 1.00 0.00 ATOM 334 NZ LYS 44 -0.630 7.623 6.729 1.00 0.00 ATOM 335 O LYS 44 0.935 4.312 13.854 1.00 0.00 ATOM 336 C LYS 44 0.313 3.706 12.974 1.00 0.00 ATOM 337 N ILE 45 0.621 2.481 12.562 1.00 0.00 ATOM 338 CA ILE 45 1.700 1.698 13.145 1.00 0.00 ATOM 339 CB ILE 45 1.203 0.511 14.008 1.00 0.00 ATOM 340 CG1 ILE 45 0.333 1.025 15.164 1.00 0.00 ATOM 341 CG2 ILE 45 2.395 -0.235 14.609 1.00 0.00 ATOM 342 CD1 ILE 45 -0.235 -0.081 16.066 1.00 0.00 ATOM 343 O ILE 45 1.949 0.708 10.965 1.00 0.00 ATOM 344 C ILE 45 2.512 1.216 11.946 1.00 0.00 ATOM 345 N LYS 46 3.722 1.315 12.117 1.00 0.00 ATOM 346 CA LYS 46 4.646 0.977 11.037 1.00 0.00 ATOM 347 CB LYS 46 5.287 2.244 10.482 1.00 0.00 ATOM 348 CG LYS 46 4.294 3.228 9.884 1.00 0.00 ATOM 349 CD LYS 46 5.003 4.350 9.145 1.00 0.00 ATOM 350 CE LYS 46 4.007 5.337 8.555 1.00 0.00 ATOM 351 NZ LYS 46 4.686 6.441 7.824 1.00 0.00 ATOM 352 O LYS 46 6.019 -0.069 12.704 1.00 0.00 ATOM 353 C LYS 46 5.772 0.073 11.508 1.00 0.00 ATOM 354 N LYS 47 5.779 -1.218 10.983 1.00 0.00 ATOM 355 CA LYS 47 6.947 -2.073 11.109 1.00 0.00 ATOM 356 CB LYS 47 6.771 -3.347 10.281 1.00 0.00 ATOM 357 CG LYS 47 7.908 -4.343 10.427 1.00 0.00 ATOM 358 CD LYS 47 7.603 -5.641 9.695 1.00 0.00 ATOM 359 CE LYS 47 8.788 -6.592 9.739 1.00 0.00 ATOM 360 NZ LYS 47 8.469 -7.906 9.116 1.00 0.00 ATOM 361 O LYS 47 8.441 -1.426 9.404 1.00 0.00 ATOM 362 C LYS 47 8.248 -1.558 10.621 1.00 0.00 ATOM 363 N GLU 48 9.511 -1.189 11.200 1.00 0.00 ATOM 364 CA GLU 48 10.812 -0.589 11.165 1.00 0.00 ATOM 365 CB GLU 48 10.863 0.489 12.250 1.00 0.00 ATOM 366 CG GLU 48 9.925 1.659 12.005 1.00 0.00 ATOM 367 CD GLU 48 9.818 2.581 13.205 1.00 0.00 ATOM 368 OE1 GLU 48 10.446 2.280 14.242 1.00 0.00 ATOM 369 OE2 GLU 48 9.108 3.602 13.109 1.00 0.00 ATOM 370 O GLU 48 12.176 -1.994 12.537 1.00 0.00 ATOM 371 C GLU 48 11.928 -1.592 11.394 1.00 0.00 ATOM 372 N SER 49 12.506 -2.029 10.330 1.00 0.00 ATOM 373 CA SER 49 13.431 -3.149 10.400 1.00 0.00 ATOM 374 CB SER 49 14.702 -2.747 11.150 1.00 0.00 ATOM 375 OG SER 49 15.402 -1.727 10.459 1.00 0.00 ATOM 376 O SER 49 13.484 -5.029 11.899 1.00 0.00 ATOM 377 C SER 49 12.808 -4.340 11.130 1.00 0.00 ATOM 378 N GLY 50 11.516 -4.562 10.932 1.00 0.00 ATOM 379 CA GLY 50 10.859 -5.676 11.589 1.00 0.00 ATOM 380 O GLY 50 9.369 -6.108 13.405 1.00 0.00 ATOM 381 C GLY 50 10.152 -5.312 12.884 1.00 0.00 ATOM 382 N TYR 51 10.470 -4.101 13.489 1.00 0.00 ATOM 383 CA TYR 51 9.839 -3.718 14.752 1.00 0.00 ATOM 384 CB TYR 51 10.862 -3.110 15.712 1.00 0.00 ATOM 385 CG TYR 51 11.876 -4.102 16.238 1.00 0.00 ATOM 386 CD1 TYR 51 13.088 -4.291 15.588 1.00 0.00 ATOM 387 CD2 TYR 51 11.616 -4.846 17.381 1.00 0.00 ATOM 388 CE1 TYR 51 14.020 -5.195 16.061 1.00 0.00 ATOM 389 CE2 TYR 51 12.535 -5.755 17.869 1.00 0.00 ATOM 390 CZ TYR 51 13.745 -5.925 17.197 1.00 0.00 ATOM 391 OH TYR 51 14.672 -6.826 17.669 1.00 0.00 ATOM 392 O TYR 51 8.916 -1.710 13.822 1.00 0.00 ATOM 393 C TYR 51 8.738 -2.683 14.551 1.00 0.00 ATOM 394 N LEU 52 7.581 -2.880 15.203 1.00 0.00 ATOM 395 CA LEU 52 6.473 -1.933 15.065 1.00 0.00 ATOM 396 CB LEU 52 5.185 -2.529 15.632 1.00 0.00 ATOM 397 CG LEU 52 4.627 -3.753 14.903 1.00 0.00 ATOM 398 CD1 LEU 52 3.416 -4.310 15.636 1.00 0.00 ATOM 399 CD2 LEU 52 4.199 -3.390 13.489 1.00 0.00 ATOM 400 O LEU 52 7.345 -0.585 16.866 1.00 0.00 ATOM 401 C LEU 52 6.722 -0.609 15.803 1.00 0.00 ATOM 402 N LYS 53 6.258 0.490 15.225 1.00 0.00 ATOM 403 CA LYS 53 6.390 1.794 15.863 1.00 0.00 ATOM 404 CB LYS 53 7.614 2.534 15.320 1.00 0.00 ATOM 405 CG LYS 53 7.908 3.849 16.024 1.00 0.00 ATOM 406 CD LYS 53 8.799 3.639 17.237 1.00 0.00 ATOM 407 CE LYS 53 9.213 4.964 17.856 1.00 0.00 ATOM 408 NZ LYS 53 10.230 4.783 18.927 1.00 0.00 ATOM 409 O LYS 53 4.600 2.612 14.432 1.00 0.00 ATOM 410 C LYS 53 5.096 2.575 15.563 1.00 0.00 ATOM 411 N VAL 54 4.550 3.447 16.556 1.00 0.00 ATOM 412 CA VAL 54 3.412 4.313 16.297 1.00 0.00 ATOM 413 CB VAL 54 2.594 4.509 17.613 1.00 0.00 ATOM 414 CG1 VAL 54 1.306 5.256 17.305 1.00 0.00 ATOM 415 CG2 VAL 54 2.330 3.172 18.280 1.00 0.00 ATOM 416 O VAL 54 4.588 6.395 16.214 1.00 0.00 ATOM 417 C VAL 54 3.751 5.675 15.680 1.00 0.00 ATOM 418 N LYS 55 3.096 5.963 14.542 1.00 0.00 ATOM 419 CA LYS 55 3.411 7.166 13.787 1.00 0.00 ATOM 420 CB LYS 55 4.075 7.172 12.663 1.00 0.00 ATOM 421 CG LYS 55 3.839 8.408 11.827 1.00 0.00 ATOM 422 CD LYS 55 4.862 8.502 10.686 1.00 0.00 ATOM 423 CE LYS 55 4.591 9.654 9.714 1.00 0.00 ATOM 424 NZ LYS 55 5.579 9.691 8.573 1.00 0.00 ATOM 425 O LYS 55 1.188 8.004 13.655 1.00 0.00 ATOM 426 C LYS 55 2.356 8.228 13.974 1.00 0.00 ATOM 427 N PHE 56 2.788 9.421 14.375 1.00 0.00 ATOM 428 CA PHE 56 1.881 10.539 14.614 1.00 0.00 ATOM 429 CB PHE 56 1.666 10.744 16.114 1.00 0.00 ATOM 430 CG PHE 56 1.114 9.537 16.819 1.00 0.00 ATOM 431 CD1 PHE 56 1.959 8.613 17.406 1.00 0.00 ATOM 432 CD2 PHE 56 -0.252 9.327 16.894 1.00 0.00 ATOM 433 CE1 PHE 56 1.451 7.503 18.052 1.00 0.00 ATOM 434 CE2 PHE 56 -0.761 8.217 17.542 1.00 0.00 ATOM 435 CZ PHE 56 0.086 7.307 18.119 1.00 0.00 ATOM 436 O PHE 56 3.581 11.879 13.566 1.00 0.00 ATOM 437 C PHE 56 2.440 11.831 14.034 1.00 0.00 ATOM 438 N GLU 57 1.600 12.861 14.059 1.00 0.00 ATOM 439 CA GLU 57 2.013 14.185 13.603 1.00 0.00 ATOM 440 CB GLU 57 0.851 15.175 13.710 1.00 0.00 ATOM 441 CG GLU 57 -0.260 14.939 12.700 1.00 0.00 ATOM 442 CD GLU 57 -1.447 15.858 12.914 1.00 0.00 ATOM 443 OE1 GLU 57 -1.431 16.629 13.896 1.00 0.00 ATOM 444 OE2 GLU 57 -2.391 15.807 12.100 1.00 0.00 ATOM 445 O GLU 57 4.104 15.328 13.882 1.00 0.00 ATOM 446 C GLU 57 3.165 14.731 14.430 1.00 0.00 ATOM 447 N GLU 58 3.083 14.534 15.742 1.00 0.00 ATOM 448 CA GLU 58 4.113 15.008 16.665 1.00 0.00 ATOM 449 CB GLU 58 3.693 14.756 18.114 1.00 0.00 ATOM 450 CG GLU 58 2.542 15.629 18.587 1.00 0.00 ATOM 451 CD GLU 58 2.072 15.268 19.984 1.00 0.00 ATOM 452 OE1 GLU 58 2.599 14.289 20.552 1.00 0.00 ATOM 453 OE2 GLU 58 1.179 15.965 20.508 1.00 0.00 ATOM 454 O GLU 58 6.501 14.964 16.477 1.00 0.00 ATOM 455 C GLU 58 5.453 14.312 16.452 1.00 0.00 ATOM 456 N LEU 59 5.418 13.020 16.160 1.00 0.00 ATOM 457 CA LEU 59 6.632 12.253 15.896 1.00 0.00 ATOM 458 CB LEU 59 6.304 10.768 15.735 1.00 0.00 ATOM 459 CG LEU 59 7.491 9.834 15.482 1.00 0.00 ATOM 460 CD1 LEU 59 8.478 9.892 16.637 1.00 0.00 ATOM 461 CD2 LEU 59 7.020 8.396 15.329 1.00 0.00 ATOM 462 O LEU 59 8.511 12.813 14.509 1.00 0.00 ATOM 463 C LEU 59 7.282 12.757 14.614 1.00 0.00 ATOM 464 N GLU 60 6.453 12.907 13.547 1.00 0.00 ATOM 465 CA GLU 60 6.864 13.633 12.351 1.00 0.00 ATOM 466 CB GLU 60 7.239 15.074 12.702 1.00 0.00 ATOM 467 CG GLU 60 6.080 15.908 13.229 1.00 0.00 ATOM 468 CD GLU 60 6.501 17.312 13.614 1.00 0.00 ATOM 469 OE1 GLU 60 7.690 17.649 13.427 1.00 0.00 ATOM 470 OE2 GLU 60 5.642 18.077 14.100 1.00 0.00 ATOM 471 O GLU 60 8.546 13.805 10.673 1.00 0.00 ATOM 472 C GLU 60 8.058 13.116 11.567 1.00 0.00 ATOM 473 N ASN 61 8.900 11.706 11.196 1.00 0.00 ATOM 474 CA ASN 61 9.696 11.297 10.049 1.00 0.00 ATOM 475 CB ASN 61 11.110 10.911 10.489 1.00 0.00 ATOM 476 CG ASN 61 11.932 12.108 10.925 1.00 0.00 ATOM 477 ND2 ASN 61 12.979 11.855 11.703 1.00 0.00 ATOM 478 OD1 ASN 61 11.629 13.245 10.566 1.00 0.00 ATOM 479 O ASN 61 8.390 9.298 9.993 1.00 0.00 ATOM 480 C ASN 61 9.072 10.101 9.355 1.00 0.00 ATOM 481 N CYS 62 9.251 10.019 8.051 1.00 0.00 ATOM 482 CA CYS 62 8.731 8.916 7.254 1.00 0.00 ATOM 483 CB CYS 62 7.571 9.390 6.376 1.00 0.00 ATOM 484 SG CYS 62 7.995 10.725 5.234 1.00 0.00 ATOM 485 O CYS 62 10.541 9.131 5.700 1.00 0.00 ATOM 486 C CYS 62 9.832 8.366 6.357 1.00 0.00 ATOM 487 N GLU 63 8.410 7.486 8.327 1.00 0.00 ATOM 488 CA GLU 63 9.040 6.159 8.234 1.00 0.00 ATOM 489 CB GLU 63 8.420 5.199 9.251 1.00 0.00 ATOM 490 CG GLU 63 8.669 5.585 10.701 1.00 0.00 ATOM 491 CD GLU 63 10.146 5.657 11.038 1.00 0.00 ATOM 492 OE1 GLU 63 10.857 4.657 10.805 1.00 0.00 ATOM 493 OE2 GLU 63 10.590 6.712 11.538 1.00 0.00 ATOM 494 O GLU 63 9.612 4.457 6.577 1.00 0.00 ATOM 495 C GLU 63 8.977 5.469 6.886 1.00 0.00 ATOM 496 N VAL 64 8.150 5.977 5.949 1.00 0.00 ATOM 497 CA VAL 64 8.024 5.423 4.622 1.00 0.00 ATOM 498 CB VAL 64 7.073 6.180 3.809 1.00 0.00 ATOM 499 CG1 VAL 64 7.574 7.501 3.246 1.00 0.00 ATOM 500 CG2 VAL 64 6.664 5.320 2.658 1.00 0.00 ATOM 501 O VAL 64 9.727 4.534 3.153 1.00 0.00 ATOM 502 C VAL 64 9.361 5.450 3.886 1.00 0.00 ATOM 503 N LYS 65 10.104 6.553 4.049 1.00 0.00 ATOM 504 CA LYS 65 11.427 6.697 3.457 1.00 0.00 ATOM 505 CB LYS 65 11.950 8.141 3.730 1.00 0.00 ATOM 506 CG LYS 65 11.190 9.229 2.996 1.00 0.00 ATOM 507 CD LYS 65 11.819 10.599 3.209 1.00 0.00 ATOM 508 CE LYS 65 10.990 11.683 2.543 1.00 0.00 ATOM 509 NZ LYS 65 11.569 13.036 2.772 1.00 0.00 ATOM 510 O LYS 65 13.213 5.108 3.218 1.00 0.00 ATOM 511 C LYS 65 12.423 5.676 3.979 1.00 0.00 ATOM 512 N VAL 66 12.288 5.424 5.300 1.00 0.00 ATOM 513 CA VAL 66 13.130 4.424 5.942 1.00 0.00 ATOM 514 CB VAL 66 12.974 4.407 7.455 1.00 0.00 ATOM 515 CG1 VAL 66 13.628 3.181 8.093 1.00 0.00 ATOM 516 CG2 VAL 66 13.603 5.696 8.000 1.00 0.00 ATOM 517 O VAL 66 13.707 2.361 4.876 1.00 0.00 ATOM 518 C VAL 66 12.775 3.057 5.376 1.00 0.00 ATOM 519 N LEU 67 11.487 2.711 5.286 1.00 0.00 ATOM 520 CA LEU 67 11.110 1.420 4.734 1.00 0.00 ATOM 521 CB LEU 67 9.663 1.206 5.073 1.00 0.00 ATOM 522 CG LEU 67 9.069 -0.106 4.556 1.00 0.00 ATOM 523 CD1 LEU 67 9.828 -1.342 5.066 1.00 0.00 ATOM 524 CD2 LEU 67 7.600 -0.192 5.011 1.00 0.00 ATOM 525 O LEU 67 11.992 0.484 2.638 1.00 0.00 ATOM 526 C LEU 67 11.377 1.423 3.182 1.00 0.00 ATOM 527 N ALA 68 10.777 2.224 2.167 1.00 0.00 ATOM 528 CA ALA 68 10.985 2.181 0.702 1.00 0.00 ATOM 529 CB ALA 68 10.590 3.507 0.072 1.00 0.00 ATOM 530 O ALA 68 12.785 0.953 -0.308 1.00 0.00 ATOM 531 C ALA 68 12.460 1.908 0.406 1.00 0.00 ATOM 532 N ALA 69 13.311 2.731 1.012 1.00 0.00 ATOM 533 CA ALA 69 14.750 2.566 0.905 1.00 0.00 ATOM 534 CB ALA 69 15.469 3.730 1.570 1.00 0.00 ATOM 535 O ALA 69 16.000 0.515 0.962 1.00 0.00 ATOM 536 C ALA 69 15.178 1.241 1.535 1.00 0.00 ATOM 537 N MET 70 14.593 0.929 2.678 1.00 0.00 ATOM 538 CA MET 70 14.853 -0.343 3.341 1.00 0.00 ATOM 539 CB MET 70 14.104 -0.430 4.673 1.00 0.00 ATOM 540 CG MET 70 14.365 -1.712 5.448 1.00 0.00 ATOM 541 SD MET 70 16.082 -1.867 5.976 1.00 0.00 ATOM 542 CE MET 70 16.136 -0.673 7.310 1.00 0.00 ATOM 543 O MET 70 15.110 -2.493 2.303 1.00 0.00 ATOM 544 C MET 70 14.382 -1.502 2.470 1.00 0.00 ATOM 545 N VAL 71 13.196 -1.355 1.855 1.00 0.00 ATOM 546 CA VAL 71 12.655 -2.413 0.980 1.00 0.00 ATOM 547 CB VAL 71 11.213 -2.143 0.604 1.00 0.00 ATOM 548 CG1 VAL 71 10.756 -3.134 -0.445 1.00 0.00 ATOM 549 CG2 VAL 71 10.335 -2.289 1.871 1.00 0.00 ATOM 550 O VAL 71 13.783 -3.674 -0.771 1.00 0.00 ATOM 551 C VAL 71 13.497 -2.575 -0.292 1.00 0.00 ATOM 552 N ARG 72 13.833 -1.441 -0.902 1.00 0.00 ATOM 553 CA ARG 72 14.705 -1.496 -2.069 1.00 0.00 ATOM 554 CB ARG 72 14.936 -0.183 -2.669 1.00 0.00 ATOM 555 CG ARG 72 13.724 0.300 -3.385 1.00 0.00 ATOM 556 CD ARG 72 13.827 1.721 -3.933 1.00 0.00 ATOM 557 NE ARG 72 12.722 1.997 -4.773 1.00 0.00 ATOM 558 CZ ARG 72 12.179 3.175 -4.941 1.00 0.00 ATOM 559 NH1 ARG 72 12.618 4.263 -4.238 1.00 0.00 ATOM 560 NH2 ARG 72 11.380 3.310 -5.941 1.00 0.00 ATOM 561 O ARG 72 16.501 -3.030 -2.531 1.00 0.00 ATOM 562 C ARG 72 16.018 -2.209 -1.746 1.00 0.00 ATOM 563 N SER 73 16.600 -1.914 -0.569 1.00 0.00 ATOM 564 CA SER 73 17.856 -2.534 -0.149 1.00 0.00 ATOM 565 CB SER 73 18.321 -1.905 1.166 1.00 0.00 ATOM 566 OG SER 73 18.635 -0.534 0.992 1.00 0.00 ATOM 567 O SER 73 18.582 -4.812 -0.363 1.00 0.00 ATOM 568 C SER 73 17.708 -4.040 0.040 1.00 0.00 ATOM 569 N LEU 74 16.612 -4.455 0.662 1.00 0.00 ATOM 570 CA LEU 74 16.369 -5.878 0.905 1.00 0.00 ATOM 571 CB LEU 74 15.078 -6.057 1.709 1.00 0.00 ATOM 572 CG LEU 74 15.170 -5.597 3.169 1.00 0.00 ATOM 573 CD1 LEU 74 13.788 -5.572 3.804 1.00 0.00 ATOM 574 CD2 LEU 74 16.106 -6.528 3.935 1.00 0.00 ATOM 575 O LEU 74 16.751 -7.785 -0.479 1.00 0.00 ATOM 576 C LEU 74 16.239 -6.683 -0.381 1.00 0.00 ATOM 577 N LYS 75 15.559 -6.115 -1.365 1.00 0.00 ATOM 578 CA LYS 75 15.485 -6.788 -2.681 1.00 0.00 ATOM 579 CB LYS 75 14.568 -5.958 -3.645 1.00 0.00 ATOM 580 CG LYS 75 13.074 -5.985 -3.242 1.00 0.00 ATOM 581 CD LYS 75 12.332 -4.924 -4.066 1.00 0.00 ATOM 582 CE LYS 75 10.975 -4.579 -3.453 1.00 0.00 ATOM 583 NZ LYS 75 10.398 -3.386 -4.148 1.00 0.00 ATOM 584 O LYS 75 17.127 -8.088 -3.879 1.00 0.00 ATOM 585 C LYS 75 16.865 -7.034 -3.270 1.00 0.00 ATOM 586 N GLU 76 17.754 -6.068 -3.137 1.00 0.00 ATOM 587 CA GLU 76 19.133 -6.174 -3.586 1.00 0.00 ATOM 588 CB GLU 76 19.877 -4.859 -3.345 1.00 0.00 ATOM 589 CG GLU 76 19.325 -3.680 -4.131 1.00 0.00 ATOM 590 CD GLU 76 20.025 -2.378 -3.798 1.00 0.00 ATOM 591 OE1 GLU 76 20.931 -2.393 -2.938 1.00 0.00 ATOM 592 OE2 GLU 76 19.671 -1.342 -4.399 1.00 0.00 ATOM 593 O GLU 76 20.255 -8.232 -3.135 1.00 0.00 ATOM 594 C GLU 76 19.603 -7.348 -2.667 1.00 0.00 ATOM 595 N LEU 77 19.178 -7.542 -1.256 1.00 0.00 ATOM 596 CA LEU 77 19.464 -8.622 -0.326 1.00 0.00 ATOM 597 CB LEU 77 19.017 -8.205 1.069 1.00 0.00 ATOM 598 CG LEU 77 19.831 -7.112 1.778 1.00 0.00 ATOM 599 CD1 LEU 77 19.092 -6.681 3.051 1.00 0.00 ATOM 600 CD2 LEU 77 21.176 -7.696 2.183 1.00 0.00 ATOM 601 O LEU 77 19.367 -10.988 -0.605 1.00 0.00 ATOM 602 C LEU 77 18.834 -9.896 -0.821 1.00 0.00 ATOM 603 N GLU 78 17.648 -9.869 -1.434 1.00 0.00 ATOM 604 CA GLU 78 16.972 -11.030 -1.995 1.00 0.00 ATOM 605 CB GLU 78 15.636 -10.623 -2.620 1.00 0.00 ATOM 606 CG GLU 78 14.832 -11.787 -3.177 1.00 0.00 ATOM 607 CD GLU 78 13.491 -11.354 -3.735 1.00 0.00 ATOM 608 OE1 GLU 78 13.182 -10.145 -3.669 1.00 0.00 ATOM 609 OE2 GLU 78 12.747 -12.222 -4.238 1.00 0.00 ATOM 610 O GLU 78 18.002 -12.916 -3.094 1.00 0.00 ATOM 611 C GLU 78 17.854 -11.691 -3.052 1.00 0.00 ATOM 612 N GLN 79 18.431 -10.858 -3.933 1.00 0.00 ATOM 613 CA GLN 79 19.297 -11.337 -4.996 1.00 0.00 ATOM 614 CB GLN 79 19.759 -10.195 -5.904 1.00 0.00 ATOM 615 CG GLN 79 18.661 -9.616 -6.781 1.00 0.00 ATOM 616 CD GLN 79 19.127 -8.417 -7.582 1.00 0.00 ATOM 617 OE1 GLN 79 20.254 -7.949 -7.419 1.00 0.00 ATOM 618 NE2 GLN 79 18.257 -7.911 -8.450 1.00 0.00 ATOM 619 O GLN 79 20.957 -13.044 -4.974 1.00 0.00 ATOM 620 C GLN 79 20.537 -12.011 -4.436 1.00 0.00 ATOM 621 N LYS 80 21.090 -11.528 -3.340 1.00 0.00 ATOM 622 CA LYS 80 22.262 -12.062 -2.692 1.00 0.00 ATOM 623 CB LYS 80 23.402 -11.236 -2.524 1.00 0.00 ATOM 624 CG LYS 80 24.177 -11.226 -3.856 1.00 0.00 ATOM 625 CD LYS 80 25.638 -10.866 -3.605 1.00 0.00 ATOM 626 CE LYS 80 26.111 -9.776 -4.552 1.00 0.00 ATOM 627 NZ LYS 80 25.435 -8.488 -4.205 1.00 0.00 ATOM 628 O LYS 80 21.787 -13.371 -0.728 1.00 0.00 ATOM 629 C LYS 80 21.408 -12.476 -1.487 1.00 0.00 ATOM 630 N PHE 81 16.286 -11.726 2.948 1.00 0.00 ATOM 631 CA PHE 81 15.451 -11.991 4.120 1.00 0.00 ATOM 632 CB PHE 81 15.906 -11.122 5.295 1.00 0.00 ATOM 633 CG PHE 81 17.291 -11.438 5.783 1.00 0.00 ATOM 634 CD1 PHE 81 18.372 -10.672 5.383 1.00 0.00 ATOM 635 CD2 PHE 81 17.511 -12.500 6.641 1.00 0.00 ATOM 636 CE1 PHE 81 19.646 -10.964 5.833 1.00 0.00 ATOM 637 CE2 PHE 81 18.786 -12.792 7.091 1.00 0.00 ATOM 638 CZ PHE 81 19.850 -12.029 6.690 1.00 0.00 ATOM 639 O PHE 81 13.396 -10.821 4.589 1.00 0.00 ATOM 640 C PHE 81 13.964 -11.721 3.936 1.00 0.00 ATOM 641 N PRO 82 13.322 -12.477 3.047 1.00 0.00 ATOM 642 CA PRO 82 11.942 -12.178 2.659 1.00 0.00 ATOM 643 CB PRO 82 11.603 -13.261 1.633 1.00 0.00 ATOM 644 CG PRO 82 12.921 -13.650 1.051 1.00 0.00 ATOM 645 CD PRO 82 13.910 -13.590 2.181 1.00 0.00 ATOM 646 O PRO 82 10.033 -11.551 3.964 1.00 0.00 ATOM 647 C PRO 82 11.042 -12.250 3.891 1.00 0.00 ATOM 648 N SER 83 11.406 -13.147 4.897 1.00 0.00 ATOM 649 CA SER 83 10.614 -13.270 6.112 1.00 0.00 ATOM 650 CB SER 83 11.079 -14.472 6.936 1.00 0.00 ATOM 651 OG SER 83 10.822 -15.688 6.254 1.00 0.00 ATOM 652 O SER 83 9.746 -11.607 7.596 1.00 0.00 ATOM 653 C SER 83 10.735 -12.032 7.000 1.00 0.00 ATOM 654 N GLN 84 11.913 -11.427 7.055 1.00 0.00 ATOM 655 CA GLN 84 12.113 -10.219 7.860 1.00 0.00 ATOM 656 CB GLN 84 13.599 -9.870 7.953 1.00 0.00 ATOM 657 CG GLN 84 14.413 -10.840 8.796 1.00 0.00 ATOM 658 CD GLN 84 15.890 -10.499 8.813 1.00 0.00 ATOM 659 OE1 GLN 84 16.326 -9.552 8.159 1.00 0.00 ATOM 660 NE2 GLN 84 16.665 -11.270 9.566 1.00 0.00 ATOM 661 O GLN 84 11.036 -8.075 7.961 1.00 0.00 ATOM 662 C GLN 84 11.384 -9.006 7.249 1.00 0.00 ATOM 663 N ILE 85 11.401 -9.103 5.860 1.00 0.00 ATOM 664 CA ILE 85 10.789 -7.937 5.218 1.00 0.00 ATOM 665 CB ILE 85 11.018 -7.947 3.696 1.00 0.00 ATOM 666 CG1 ILE 85 12.515 -7.997 3.382 1.00 0.00 ATOM 667 CG2 ILE 85 10.435 -6.694 3.060 1.00 0.00 ATOM 668 CD1 ILE 85 12.826 -8.171 1.910 1.00 0.00 ATOM 669 O ILE 85 8.652 -6.985 5.784 1.00 0.00 ATOM 670 C ILE 85 9.289 -8.000 5.516 1.00 0.00 ATOM 671 N ARG 86 7.314 -0.687 9.119 1.00 0.00 ATOM 672 CA ARG 86 6.215 0.148 8.615 1.00 0.00 ATOM 673 CB ARG 86 6.740 1.178 7.614 1.00 0.00 ATOM 674 CG ARG 86 5.669 2.104 7.057 1.00 0.00 ATOM 675 CD ARG 86 6.271 3.147 6.130 1.00 0.00 ATOM 676 NE ARG 86 5.262 4.076 5.624 1.00 0.00 ATOM 677 CZ ARG 86 4.483 3.834 4.575 1.00 0.00 ATOM 678 NH1 ARG 86 3.594 4.739 4.188 1.00 0.00 ATOM 679 NH2 ARG 86 4.594 2.690 3.916 1.00 0.00 ATOM 680 O ARG 86 3.961 -0.549 8.116 1.00 0.00 ATOM 681 C ARG 86 5.157 -0.716 7.911 1.00 0.00 ATOM 682 N VAL 87 5.625 -1.650 7.090 1.00 0.00 ATOM 683 CA VAL 87 4.759 -2.549 6.351 1.00 0.00 ATOM 684 CB VAL 87 5.461 -3.455 5.398 1.00 0.00 ATOM 685 CG1 VAL 87 4.463 -4.396 4.745 1.00 0.00 ATOM 686 CG2 VAL 87 6.153 -2.610 4.339 1.00 0.00 ATOM 687 O VAL 87 2.750 -3.551 7.179 1.00 0.00 ATOM 688 C VAL 87 3.969 -3.447 7.299 1.00 0.00 ATOM 689 N GLU 88 4.649 -4.049 8.277 1.00 0.00 ATOM 690 CA GLU 88 3.984 -4.927 9.235 1.00 0.00 ATOM 691 CB GLU 88 5.013 -5.620 10.131 1.00 0.00 ATOM 692 CG GLU 88 4.417 -6.643 11.086 1.00 0.00 ATOM 693 CD GLU 88 5.472 -7.353 11.911 1.00 0.00 ATOM 694 OE1 GLU 88 6.672 -7.071 11.711 1.00 0.00 ATOM 695 OE2 GLU 88 5.098 -8.193 12.755 1.00 0.00 ATOM 696 O GLU 88 1.955 -4.760 10.472 1.00 0.00 ATOM 697 C GLU 88 3.010 -4.214 10.167 1.00 0.00 ATOM 698 N VAL 89 1.921 -3.007 10.630 1.00 0.00 ATOM 699 CA VAL 89 0.555 -2.944 11.159 1.00 0.00 ATOM 700 CB VAL 89 0.603 -2.753 12.705 1.00 0.00 ATOM 701 CG1 VAL 89 -0.803 -2.601 13.299 1.00 0.00 ATOM 702 CG2 VAL 89 1.335 -3.926 13.338 1.00 0.00 ATOM 703 O VAL 89 0.315 -0.718 10.313 1.00 0.00 ATOM 704 C VAL 89 -0.221 -1.800 10.495 1.00 0.00 ATOM 705 N ILE 90 -1.487 -2.035 10.148 1.00 0.00 ATOM 706 CA ILE 90 -2.396 -0.947 9.830 1.00 0.00 ATOM 707 CB ILE 90 -3.285 -1.289 8.619 1.00 0.00 ATOM 708 CG1 ILE 90 -2.424 -1.543 7.380 1.00 0.00 ATOM 709 CG2 ILE 90 -4.239 -0.144 8.317 1.00 0.00 ATOM 710 CD1 ILE 90 -3.196 -2.099 6.203 1.00 0.00 ATOM 711 O ILE 90 -4.077 -1.521 11.437 1.00 0.00 ATOM 712 C ILE 90 -3.316 -0.650 11.018 1.00 0.00 ATOM 713 N ASP 91 -3.235 0.568 11.560 1.00 0.00 ATOM 714 CA ASP 91 -4.079 0.933 12.700 1.00 0.00 ATOM 715 CB ASP 91 -3.335 1.890 13.632 1.00 0.00 ATOM 716 CG ASP 91 -4.151 2.265 14.854 1.00 0.00 ATOM 717 OD1 ASP 91 -5.336 1.875 14.920 1.00 0.00 ATOM 718 OD2 ASP 91 -3.606 2.950 15.746 1.00 0.00 ATOM 719 O ASP 91 -5.019 2.573 11.293 1.00 0.00 ATOM 720 C ASP 91 -5.220 1.565 11.970 1.00 0.00 ATOM 721 N ASN 92 -6.368 0.629 11.908 1.00 0.00 ATOM 722 CA ASN 92 -7.697 0.996 11.457 1.00 0.00 ATOM 723 CB ASN 92 -8.515 -0.253 11.125 1.00 0.00 ATOM 724 CG ASN 92 -8.786 -1.112 12.345 1.00 0.00 ATOM 725 ND2 ASN 92 -9.530 -2.196 12.150 1.00 0.00 ATOM 726 OD1 ASN 92 -8.333 -0.804 13.446 1.00 0.00 ATOM 727 O ASN 92 -9.683 1.993 12.350 1.00 0.00 ATOM 728 C ASN 92 -8.487 1.738 12.526 1.00 0.00 ATOM 729 N GLY 93 -7.786 2.016 13.526 1.00 0.00 ATOM 730 CA GLY 93 -8.372 2.696 14.668 1.00 0.00 ATOM 731 O GLY 93 -9.908 2.534 16.478 1.00 0.00 ATOM 732 C GLY 93 -9.275 1.925 15.615 1.00 0.00 ATOM 733 N SER 94 -9.384 0.610 15.428 1.00 0.00 ATOM 734 CA SER 94 -10.220 -0.225 16.294 1.00 0.00 ATOM 735 CB SER 94 -10.173 -1.686 15.839 1.00 0.00 ATOM 736 OG SER 94 -10.709 -1.831 14.536 1.00 0.00 ATOM 737 O SER 94 -10.556 -0.052 18.664 1.00 0.00 ATOM 738 C SER 94 -9.748 -0.169 17.744 1.00 0.00 TER END