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 try60-opt2. Topology is s1^vs2^vs4^vs3^vs5. Only Strand5 METHOD fails to bond to the Strand3. This topology is one which satisfies an METHOD extra residue-residue contact constraint. REMARK 6 REMARK 6 T0201 model 3 Thu Aug 5 00:12:48 2004 MODEL 3 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 3.483 -10.826 -0.808 1.00 0.00 ATOM 2 CA MET 1 4.905 -10.799 -0.365 1.00 0.00 ATOM 3 CB MET 1 5.415 -9.394 -1.351 1.00 0.00 ATOM 4 CG MET 1 6.740 -9.230 -2.039 1.00 0.00 ATOM 5 SD MET 1 6.878 -7.667 -2.871 1.00 0.00 ATOM 6 CE MET 1 7.547 -6.662 -1.608 1.00 0.00 ATOM 7 O MET 1 5.866 -10.826 1.835 1.00 0.00 ATOM 8 C MET 1 5.033 -10.328 1.079 1.00 0.00 ATOM 9 N ILE 2 4.210 -9.360 1.462 1.00 0.00 ATOM 10 CA ILE 2 4.289 -8.827 2.807 1.00 0.00 ATOM 11 CB ILE 2 5.327 -7.670 2.865 1.00 0.00 ATOM 12 CG1 ILE 2 5.383 -7.069 4.271 1.00 0.00 ATOM 13 CG2 ILE 2 4.987 -6.609 1.822 1.00 0.00 ATOM 14 CD1 ILE 2 6.549 -6.109 4.484 1.00 0.00 ATOM 15 O ILE 2 2.162 -7.701 2.553 1.00 0.00 ATOM 16 C ILE 2 2.892 -8.429 3.273 1.00 0.00 ATOM 17 N LYS 3 2.589 -8.866 4.506 1.00 0.00 ATOM 18 CA LYS 3 1.347 -8.425 5.170 1.00 0.00 ATOM 19 CB LYS 3 0.650 -9.619 5.824 1.00 0.00 ATOM 20 CG LYS 3 -0.729 -9.275 6.377 1.00 0.00 ATOM 21 CD LYS 3 -1.565 -10.464 6.819 1.00 0.00 ATOM 22 CE LYS 3 -2.877 -9.966 7.413 1.00 0.00 ATOM 23 NZ LYS 3 -3.809 -11.085 7.711 1.00 0.00 ATOM 24 O LYS 3 2.588 -7.450 6.987 1.00 0.00 ATOM 25 C LYS 3 1.688 -7.315 6.161 1.00 0.00 ATOM 26 N VAL 4 0.981 -6.191 6.072 1.00 0.00 ATOM 27 CA VAL 4 1.216 -5.074 6.984 1.00 0.00 ATOM 28 CB VAL 4 2.116 -4.001 6.349 1.00 0.00 ATOM 29 CG1 VAL 4 2.383 -2.892 7.384 1.00 0.00 ATOM 30 CG2 VAL 4 3.398 -4.569 5.814 1.00 0.00 ATOM 31 O VAL 4 -0.912 -4.056 6.674 1.00 0.00 ATOM 32 C VAL 4 -0.095 -4.476 7.502 1.00 0.00 ATOM 33 N THR 5 -0.268 -4.431 8.813 1.00 0.00 ATOM 34 CA THR 5 -1.433 -3.914 9.511 1.00 0.00 ATOM 35 CB THR 5 -2.319 -5.078 10.023 1.00 0.00 ATOM 36 CG2 THR 5 -2.644 -6.033 8.892 1.00 0.00 ATOM 37 OG1 THR 5 -1.614 -5.818 11.037 1.00 0.00 ATOM 38 O THR 5 0.004 -3.040 11.214 1.00 0.00 ATOM 39 C THR 5 -1.140 -3.090 10.762 1.00 0.00 ATOM 40 N VAL 6 -2.193 -2.500 11.344 1.00 0.00 ATOM 41 CA VAL 6 -2.146 -1.966 12.714 1.00 0.00 ATOM 42 CB VAL 6 -2.812 -0.588 12.750 1.00 0.00 ATOM 43 CG1 VAL 6 -2.926 -0.097 14.203 1.00 0.00 ATOM 44 CG2 VAL 6 -1.999 0.383 11.909 1.00 0.00 ATOM 45 O VAL 6 -4.103 -3.144 13.359 1.00 0.00 ATOM 46 C VAL 6 -2.947 -2.882 13.678 1.00 0.00 ATOM 47 N THR 7 -2.359 -3.183 14.799 1.00 0.00 ATOM 48 CA THR 7 -3.044 -4.018 15.857 1.00 0.00 ATOM 49 CB THR 7 -2.212 -5.229 16.117 1.00 0.00 ATOM 50 CG2 THR 7 -2.820 -6.016 17.270 1.00 0.00 ATOM 51 OG1 THR 7 -2.259 -6.026 14.926 1.00 0.00 ATOM 52 O THR 7 -1.864 -2.659 17.539 1.00 0.00 ATOM 53 C THR 7 -2.922 -3.130 17.078 1.00 0.00 ATOM 54 N ASN 8 -4.102 -2.686 17.658 1.00 0.00 ATOM 55 CA ASN 8 -3.984 -1.717 18.795 1.00 0.00 ATOM 56 CB ASN 8 -3.483 -2.266 20.055 1.00 0.00 ATOM 57 CG ASN 8 -4.401 -3.404 20.504 1.00 0.00 ATOM 58 ND2 ASN 8 -3.809 -4.429 21.101 1.00 0.00 ATOM 59 OD1 ASN 8 -5.614 -3.355 20.288 1.00 0.00 ATOM 60 O ASN 8 -3.842 0.015 17.237 1.00 0.00 ATOM 61 C ASN 8 -3.380 -0.406 18.318 1.00 0.00 ATOM 62 N SER 9 -2.393 0.158 18.985 1.00 0.00 ATOM 63 CA SER 9 -1.692 1.336 18.510 1.00 0.00 ATOM 64 CB SER 9 -1.765 2.402 19.588 1.00 0.00 ATOM 65 OG SER 9 -1.233 1.945 20.816 1.00 0.00 ATOM 66 O SER 9 0.663 1.870 18.172 1.00 0.00 ATOM 67 C SER 9 -0.205 0.986 18.194 1.00 0.00 ATOM 68 N PHE 10 -0.172 -0.323 17.719 1.00 0.00 ATOM 69 CA PHE 10 1.135 -0.814 17.271 1.00 0.00 ATOM 70 CB PHE 10 1.524 -2.040 18.137 1.00 0.00 ATOM 71 CG PHE 10 1.567 -1.736 19.605 1.00 0.00 ATOM 72 CD1 PHE 10 0.403 -1.744 20.365 1.00 0.00 ATOM 73 CD2 PHE 10 2.772 -1.410 20.225 1.00 0.00 ATOM 74 CE1 PHE 10 0.431 -1.432 21.724 1.00 0.00 ATOM 75 CE2 PHE 10 2.811 -1.095 21.585 1.00 0.00 ATOM 76 CZ PHE 10 1.638 -1.106 22.335 1.00 0.00 ATOM 77 O PHE 10 -0.058 -1.629 15.336 1.00 0.00 ATOM 78 C PHE 10 1.028 -1.304 15.821 1.00 0.00 ATOM 79 N PHE 11 2.186 -1.465 15.151 1.00 0.00 ATOM 80 CA PHE 11 2.172 -2.069 13.827 1.00 0.00 ATOM 81 CB PHE 11 3.291 -1.498 12.949 1.00 0.00 ATOM 82 CG PHE 11 3.032 -0.118 12.409 1.00 0.00 ATOM 83 CD1 PHE 11 2.996 0.993 13.219 1.00 0.00 ATOM 84 CD2 PHE 11 2.830 0.036 11.046 1.00 0.00 ATOM 85 CE1 PHE 11 2.781 2.266 12.741 1.00 0.00 ATOM 86 CE2 PHE 11 2.589 1.307 10.529 1.00 0.00 ATOM 87 CZ PHE 11 2.579 2.398 11.366 1.00 0.00 ATOM 88 O PHE 11 3.124 -4.094 14.712 1.00 0.00 ATOM 89 C PHE 11 2.386 -3.593 13.845 1.00 0.00 ATOM 90 N GLU 12 1.731 -4.276 12.906 1.00 0.00 ATOM 91 CA GLU 12 1.932 -5.720 12.703 1.00 0.00 ATOM 92 CB GLU 12 0.590 -6.467 12.817 1.00 0.00 ATOM 93 CG GLU 12 0.768 -7.983 12.838 1.00 0.00 ATOM 94 CD GLU 12 -0.543 -8.695 12.540 1.00 0.00 ATOM 95 OE1 GLU 12 -0.985 -8.658 11.372 1.00 0.00 ATOM 96 OE2 GLU 12 -1.117 -9.272 13.484 1.00 0.00 ATOM 97 O GLU 12 2.113 -5.634 10.302 1.00 0.00 ATOM 98 C GLU 12 2.666 -5.902 11.365 1.00 0.00 ATOM 99 N VAL 13 3.970 -6.298 11.474 1.00 0.00 ATOM 100 CA VAL 13 4.810 -6.429 10.281 1.00 0.00 ATOM 101 CB VAL 13 6.065 -5.539 10.359 1.00 0.00 ATOM 102 CG1 VAL 13 6.879 -5.699 9.074 1.00 0.00 ATOM 103 CG2 VAL 13 5.685 -4.084 10.577 1.00 0.00 ATOM 104 O VAL 13 5.790 -8.469 11.109 1.00 0.00 ATOM 105 C VAL 13 5.168 -7.921 10.153 1.00 0.00 ATOM 106 N THR 14 4.721 -8.563 9.073 1.00 0.00 ATOM 107 CA THR 14 4.955 -9.981 8.844 1.00 0.00 ATOM 108 CB THR 14 4.321 -10.656 7.743 1.00 0.00 ATOM 109 CG2 THR 14 2.817 -10.501 7.790 1.00 0.00 ATOM 110 OG1 THR 14 4.845 -10.084 6.535 1.00 0.00 ATOM 111 O THR 14 6.909 -11.304 9.228 1.00 0.00 ATOM 112 C THR 14 6.435 -10.297 8.696 1.00 0.00 ATOM 113 N GLY 15 7.173 -9.449 7.985 1.00 0.00 ATOM 114 CA GLY 15 8.598 -9.683 7.806 1.00 0.00 ATOM 115 O GLY 15 8.106 -8.665 5.698 1.00 0.00 ATOM 116 C GLY 15 8.976 -9.086 6.460 1.00 0.00 ATOM 117 N HIS 16 10.357 -9.078 6.171 1.00 0.00 ATOM 118 CA HIS 16 10.727 -8.494 4.878 1.00 0.00 ATOM 119 CB HIS 16 12.264 -8.354 4.769 1.00 0.00 ATOM 120 CG HIS 16 12.880 -7.380 5.727 1.00 0.00 ATOM 121 CD2 HIS 16 13.190 -6.068 5.588 1.00 0.00 ATOM 122 ND1 HIS 16 13.306 -7.741 6.989 1.00 0.00 ATOM 123 CE1 HIS 16 13.858 -6.698 7.581 1.00 0.00 ATOM 124 NE2 HIS 16 13.801 -5.670 6.756 1.00 0.00 ATOM 125 O HIS 16 10.149 -10.464 3.609 1.00 0.00 ATOM 126 C HIS 16 10.054 -9.236 3.736 1.00 0.00 ATOM 127 N ALA 17 9.361 -8.483 2.879 1.00 0.00 ATOM 128 CA ALA 17 8.702 -9.120 1.754 1.00 0.00 ATOM 129 CB ALA 17 7.505 -8.229 1.385 1.00 0.00 ATOM 130 O ALA 17 10.253 -8.214 0.199 1.00 0.00 ATOM 131 C ALA 17 9.646 -9.233 0.562 1.00 0.00 ATOM 132 N PRO 18 9.712 -10.366 -0.080 1.00 0.00 ATOM 133 CA PRO 18 8.988 -11.590 0.133 1.00 0.00 ATOM 134 CB PRO 18 8.378 -11.479 -1.536 1.00 0.00 ATOM 135 CG PRO 18 9.690 -11.571 -2.086 1.00 0.00 ATOM 136 CD PRO 18 10.510 -10.692 -1.200 1.00 0.00 ATOM 137 O PRO 18 9.308 -13.849 0.885 1.00 0.00 ATOM 138 C PRO 18 9.785 -12.707 0.777 1.00 0.00 ATOM 139 N ASP 19 11.009 -12.354 1.188 1.00 0.00 ATOM 140 CA ASP 19 12.031 -13.364 1.442 1.00 0.00 ATOM 141 CB ASP 19 13.394 -12.682 1.558 1.00 0.00 ATOM 142 CG ASP 19 13.318 -11.331 2.236 1.00 0.00 ATOM 143 OD1 ASP 19 12.746 -11.257 3.343 1.00 0.00 ATOM 144 OD2 ASP 19 13.829 -10.345 1.665 1.00 0.00 ATOM 145 O ASP 19 12.609 -14.884 3.143 1.00 0.00 ATOM 146 C ASP 19 11.851 -13.981 2.822 1.00 0.00 ATOM 147 N LYS 20 10.837 -13.470 3.646 1.00 0.00 ATOM 148 CA LYS 20 10.678 -13.925 5.021 1.00 0.00 ATOM 149 CB LYS 20 10.024 -15.289 5.189 1.00 0.00 ATOM 150 CG LYS 20 8.624 -15.406 4.613 1.00 0.00 ATOM 151 CD LYS 20 8.627 -16.038 3.234 1.00 0.00 ATOM 152 CE LYS 20 7.245 -16.404 2.726 1.00 0.00 ATOM 153 NZ LYS 20 6.939 -17.834 2.859 1.00 0.00 ATOM 154 O LYS 20 12.311 -14.937 6.446 1.00 0.00 ATOM 155 C LYS 20 12.035 -13.990 5.694 1.00 0.00 ATOM 156 N THR 21 12.867 -12.977 5.460 1.00 0.00 ATOM 157 CA THR 21 14.205 -13.007 6.006 1.00 0.00 ATOM 158 CB THR 21 15.123 -13.312 4.804 1.00 0.00 ATOM 159 CG2 THR 21 16.607 -13.252 5.151 1.00 0.00 ATOM 160 OG1 THR 21 14.776 -14.576 4.303 1.00 0.00 ATOM 161 O THR 21 14.189 -10.640 5.972 1.00 0.00 ATOM 162 C THR 21 14.604 -11.655 6.534 1.00 0.00 ATOM 163 N LEU 22 15.330 -11.658 7.648 1.00 0.00 ATOM 164 CA LEU 22 15.838 -10.447 8.242 1.00 0.00 ATOM 165 CB LEU 22 15.725 -10.535 9.762 1.00 0.00 ATOM 166 CG LEU 22 16.452 -9.423 10.533 1.00 0.00 ATOM 167 CD1 LEU 22 15.797 -8.063 10.285 1.00 0.00 ATOM 168 CD2 LEU 22 16.423 -9.771 12.024 1.00 0.00 ATOM 169 O LEU 22 18.073 -11.219 8.115 1.00 0.00 ATOM 170 C LEU 22 17.290 -10.320 7.810 1.00 0.00 ATOM 171 N CYS 23 17.670 -9.271 7.094 1.00 0.00 ATOM 172 CA CYS 23 19.059 -9.040 6.700 1.00 0.00 ATOM 173 CB CYS 23 19.124 -8.833 5.156 1.00 0.00 ATOM 174 SG CYS 23 18.328 -7.295 4.574 1.00 0.00 ATOM 175 O CYS 23 18.643 -7.046 7.988 1.00 0.00 ATOM 176 C CYS 23 19.513 -7.868 7.576 1.00 0.00 ATOM 177 N ALA 24 20.820 -7.856 7.906 1.00 0.00 ATOM 178 CA ALA 24 21.345 -6.954 8.904 1.00 0.00 ATOM 179 CB ALA 24 22.844 -7.200 9.164 1.00 0.00 ATOM 180 O ALA 24 21.119 -4.695 9.572 1.00 0.00 ATOM 181 C ALA 24 21.123 -5.470 8.605 1.00 0.00 ATOM 182 N SER 25 21.102 -4.973 7.252 1.00 0.00 ATOM 183 CA SER 25 20.905 -3.566 6.926 1.00 0.00 ATOM 184 CB SER 25 22.198 -3.472 5.699 1.00 0.00 ATOM 185 OG SER 25 21.466 -3.630 4.493 1.00 0.00 ATOM 186 O SER 25 19.027 -2.099 6.400 1.00 0.00 ATOM 187 C SER 25 19.382 -3.226 6.596 1.00 0.00 ATOM 188 N VAL 26 18.588 -4.264 6.469 1.00 0.00 ATOM 189 CA VAL 26 17.169 -4.247 6.137 1.00 0.00 ATOM 190 CB VAL 26 16.573 -5.619 6.141 1.00 0.00 ATOM 191 CG1 VAL 26 16.835 -6.381 4.854 1.00 0.00 ATOM 192 CG2 VAL 26 16.862 -6.398 7.415 1.00 0.00 ATOM 193 O VAL 26 15.439 -2.668 6.558 1.00 0.00 ATOM 194 C VAL 26 16.378 -3.338 7.036 1.00 0.00 ATOM 195 N SER 27 16.681 -3.298 8.361 1.00 0.00 ATOM 196 CA SER 27 15.987 -2.291 9.218 1.00 0.00 ATOM 197 CB SER 27 16.534 -2.443 10.645 1.00 0.00 ATOM 198 OG SER 27 15.998 -1.472 11.500 1.00 0.00 ATOM 199 O SER 27 15.195 -0.099 8.606 1.00 0.00 ATOM 200 C SER 27 16.157 -0.882 8.650 1.00 0.00 ATOM 201 N LEU 28 17.359 -0.578 8.198 1.00 0.00 ATOM 202 CA LEU 28 17.613 0.756 7.707 1.00 0.00 ATOM 203 CB LEU 28 19.118 1.060 7.770 1.00 0.00 ATOM 204 CG LEU 28 19.671 1.061 9.193 1.00 0.00 ATOM 205 CD1 LEU 28 21.186 1.223 9.141 1.00 0.00 ATOM 206 CD2 LEU 28 19.022 2.179 10.005 1.00 0.00 ATOM 207 O LEU 28 16.539 2.148 6.075 1.00 0.00 ATOM 208 C LEU 28 17.016 1.031 6.339 1.00 0.00 ATOM 209 N LEU 29 16.932 0.000 5.551 1.00 0.00 ATOM 210 CA LEU 29 16.333 0.062 4.265 1.00 0.00 ATOM 211 CB LEU 29 16.529 -1.209 3.482 1.00 0.00 ATOM 212 CG LEU 29 17.958 -1.482 3.030 1.00 0.00 ATOM 213 CD1 LEU 29 18.064 -2.943 2.603 1.00 0.00 ATOM 214 CD2 LEU 29 18.452 -0.552 1.926 1.00 0.00 ATOM 215 O LEU 29 14.331 1.273 3.690 1.00 0.00 ATOM 216 C LEU 29 14.866 0.434 4.422 1.00 0.00 ATOM 217 N THR 30 14.198 -0.203 5.396 1.00 0.00 ATOM 218 CA THR 30 12.794 0.034 5.666 1.00 0.00 ATOM 219 CB THR 30 12.248 -1.127 6.591 1.00 0.00 ATOM 220 CG2 THR 30 10.787 -0.891 6.950 1.00 0.00 ATOM 221 OG1 THR 30 12.376 -2.390 5.927 1.00 0.00 ATOM 222 O THR 30 11.584 2.084 5.928 1.00 0.00 ATOM 223 C THR 30 12.533 1.397 6.293 1.00 0.00 ATOM 224 N GLN 31 13.378 1.788 7.240 1.00 0.00 ATOM 225 CA GLN 31 13.218 3.083 7.875 1.00 0.00 ATOM 226 CB GLN 31 14.233 3.335 8.937 1.00 0.00 ATOM 227 CG GLN 31 14.156 4.690 9.572 1.00 0.00 ATOM 228 CD GLN 31 15.210 4.971 10.565 1.00 0.00 ATOM 229 OE1 GLN 31 16.436 4.880 10.296 1.00 0.00 ATOM 230 NE2 GLN 31 14.861 5.367 11.774 1.00 0.00 ATOM 231 O GLN 31 12.547 5.158 6.857 1.00 0.00 ATOM 232 C GLN 31 13.308 4.191 6.835 1.00 0.00 ATOM 233 N HIS 32 14.310 4.111 5.876 1.00 0.00 ATOM 234 CA HIS 32 14.482 5.164 4.884 1.00 0.00 ATOM 235 CB HIS 32 15.814 4.120 4.367 1.00 0.00 ATOM 236 CG HIS 32 15.813 3.582 2.972 1.00 0.00 ATOM 237 CD2 HIS 32 14.780 3.140 2.216 1.00 0.00 ATOM 238 ND1 HIS 32 16.869 3.449 2.103 1.00 0.00 ATOM 239 CE1 HIS 32 16.466 2.959 0.942 1.00 0.00 ATOM 240 NE2 HIS 32 15.164 2.767 0.962 1.00 0.00 ATOM 241 O HIS 32 12.748 6.333 3.721 1.00 0.00 ATOM 242 C HIS 32 13.244 5.247 4.002 1.00 0.00 ATOM 243 N VAL 33 12.738 4.104 3.561 1.00 0.00 ATOM 244 CA VAL 33 11.581 4.122 2.685 1.00 0.00 ATOM 245 CB VAL 33 11.138 2.769 2.192 1.00 0.00 ATOM 246 CG1 VAL 33 10.410 1.987 3.259 1.00 0.00 ATOM 247 CG2 VAL 33 10.284 2.946 0.944 1.00 0.00 ATOM 248 O VAL 33 9.791 5.696 2.702 1.00 0.00 ATOM 249 C VAL 33 10.412 4.846 3.335 1.00 0.00 ATOM 250 N ALA 34 10.134 4.556 4.602 1.00 0.00 ATOM 251 CA ALA 34 9.005 5.151 5.300 1.00 0.00 ATOM 252 CB ALA 34 8.775 4.436 6.602 1.00 0.00 ATOM 253 O ALA 34 8.360 7.469 5.334 1.00 0.00 ATOM 254 C ALA 34 9.238 6.637 5.578 1.00 0.00 ATOM 255 N ASN 35 10.389 6.923 6.081 1.00 0.00 ATOM 256 CA ASN 35 10.717 8.309 6.404 1.00 0.00 ATOM 257 CB ASN 35 11.833 8.688 7.166 1.00 0.00 ATOM 258 CG ASN 35 11.801 8.095 8.574 1.00 0.00 ATOM 259 ND2 ASN 35 12.451 6.962 8.814 1.00 0.00 ATOM 260 OD1 ASN 35 11.237 8.725 9.469 1.00 0.00 ATOM 261 O ASN 35 10.314 10.477 5.474 1.00 0.00 ATOM 262 C ASN 35 10.597 9.304 5.243 1.00 0.00 ATOM 263 N PHE 36 10.838 8.828 4.013 1.00 0.00 ATOM 264 CA PHE 36 10.624 9.621 2.796 1.00 0.00 ATOM 265 CB PHE 36 11.373 8.511 1.668 1.00 0.00 ATOM 266 CG PHE 36 11.800 9.005 0.325 1.00 0.00 ATOM 267 CD1 PHE 36 13.088 9.474 0.125 1.00 0.00 ATOM 268 CD2 PHE 36 10.893 9.055 -0.731 1.00 0.00 ATOM 269 CE1 PHE 36 13.473 9.990 -1.109 1.00 0.00 ATOM 270 CE2 PHE 36 11.268 9.569 -1.969 1.00 0.00 ATOM 271 CZ PHE 36 12.559 10.039 -2.156 1.00 0.00 ATOM 272 O PHE 36 8.906 10.720 1.535 1.00 0.00 ATOM 273 C PHE 36 9.171 9.930 2.435 1.00 0.00 ATOM 274 N LEU 37 8.173 9.208 3.174 1.00 0.00 ATOM 275 CA LEU 37 6.760 9.453 2.908 1.00 0.00 ATOM 276 CB LEU 37 5.924 8.262 3.361 1.00 0.00 ATOM 277 CG LEU 37 6.205 6.956 2.630 1.00 0.00 ATOM 278 CD1 LEU 37 5.388 5.834 3.273 1.00 0.00 ATOM 279 CD2 LEU 37 5.741 7.091 1.197 1.00 0.00 ATOM 280 O LEU 37 6.560 10.855 4.790 1.00 0.00 ATOM 281 C LEU 37 6.392 10.727 3.590 1.00 0.00 ATOM 282 N LYS 38 5.977 11.683 2.765 1.00 0.00 ATOM 283 CA LYS 38 5.517 12.973 3.246 1.00 0.00 ATOM 284 CB LYS 38 5.050 13.841 2.061 1.00 0.00 ATOM 285 CG LYS 38 6.268 14.292 1.218 1.00 0.00 ATOM 286 CD LYS 38 5.915 14.748 -0.212 1.00 0.00 ATOM 287 CE LYS 38 5.077 16.000 -0.272 1.00 0.00 ATOM 288 NZ LYS 38 5.822 17.262 0.069 1.00 0.00 ATOM 289 O LYS 38 3.385 12.068 4.048 1.00 0.00 ATOM 290 C LYS 38 4.406 12.748 4.306 1.00 0.00 ATOM 291 N ALA 39 4.717 13.243 5.492 1.00 0.00 ATOM 292 CA ALA 39 3.740 13.353 6.561 1.00 0.00 ATOM 293 CB ALA 39 2.374 13.113 6.026 1.00 0.00 ATOM 294 O ALA 39 3.529 12.424 8.725 1.00 0.00 ATOM 295 C ALA 39 4.126 12.416 7.670 1.00 0.00 ATOM 296 N GLU 40 5.179 11.621 7.424 1.00 0.00 ATOM 297 CA GLU 40 5.745 10.828 8.496 1.00 0.00 ATOM 298 CB GLU 40 6.350 9.530 7.999 1.00 0.00 ATOM 299 CG GLU 40 5.339 8.599 7.325 1.00 0.00 ATOM 300 CD GLU 40 5.952 7.282 6.879 1.00 0.00 ATOM 301 OE1 GLU 40 6.987 6.883 7.451 1.00 0.00 ATOM 302 OE2 GLU 40 5.387 6.637 5.969 1.00 0.00 ATOM 303 O GLU 40 7.620 12.365 8.890 1.00 0.00 ATOM 304 C GLU 40 6.750 11.634 9.378 1.00 0.00 ATOM 305 N LYS 41 6.627 11.426 10.683 1.00 0.00 ATOM 306 CA LYS 41 7.428 12.067 11.756 1.00 0.00 ATOM 307 CB LYS 41 6.396 12.384 12.921 1.00 0.00 ATOM 308 CG LYS 41 5.244 13.292 12.521 1.00 0.00 ATOM 309 CD LYS 41 4.089 13.330 13.558 1.00 0.00 ATOM 310 CE LYS 41 4.545 13.821 14.949 1.00 0.00 ATOM 311 NZ LYS 41 5.073 15.218 14.931 1.00 0.00 ATOM 312 O LYS 41 9.560 11.842 12.809 1.00 0.00 ATOM 313 C LYS 41 8.563 11.262 12.331 1.00 0.00 ATOM 314 N LYS 42 8.353 9.970 12.421 1.00 0.00 ATOM 315 CA LYS 42 9.271 9.108 13.167 1.00 0.00 ATOM 316 CB LYS 42 9.017 9.219 14.673 1.00 0.00 ATOM 317 CG LYS 42 10.153 8.712 15.565 1.00 0.00 ATOM 318 CD LYS 42 9.727 8.699 17.061 1.00 0.00 ATOM 319 CE LYS 42 10.737 7.947 18.016 1.00 0.00 ATOM 320 NZ LYS 42 12.161 8.472 18.085 1.00 0.00 ATOM 321 O LYS 42 7.849 7.271 12.536 1.00 0.00 ATOM 322 C LYS 42 9.027 7.679 12.707 1.00 0.00 ATOM 323 N ALA 43 10.131 6.994 12.425 1.00 0.00 ATOM 324 CA ALA 43 10.173 5.580 12.151 1.00 0.00 ATOM 325 CB ALA 43 10.356 5.293 10.723 1.00 0.00 ATOM 326 O ALA 43 12.500 5.238 12.935 1.00 0.00 ATOM 327 C ALA 43 11.282 4.870 12.962 1.00 0.00 ATOM 328 N LYS 44 10.864 3.872 13.744 1.00 0.00 ATOM 329 CA LYS 44 11.857 3.020 14.393 1.00 0.00 ATOM 330 CB LYS 44 11.988 3.196 15.841 1.00 0.00 ATOM 331 CG LYS 44 12.281 4.575 16.340 1.00 0.00 ATOM 332 CD LYS 44 12.546 4.590 17.827 1.00 0.00 ATOM 333 CE LYS 44 11.287 4.446 18.692 1.00 0.00 ATOM 334 NZ LYS 44 11.578 4.598 20.185 1.00 0.00 ATOM 335 O LYS 44 10.453 1.085 14.056 1.00 0.00 ATOM 336 C LYS 44 11.604 1.582 13.983 1.00 0.00 ATOM 337 N ILE 45 12.679 0.896 13.644 1.00 0.00 ATOM 338 CA ILE 45 12.602 -0.471 13.139 1.00 0.00 ATOM 339 CB ILE 45 13.283 -0.572 11.741 1.00 0.00 ATOM 340 CG1 ILE 45 12.701 0.479 10.787 1.00 0.00 ATOM 341 CG2 ILE 45 13.115 -1.984 11.172 1.00 0.00 ATOM 342 CD1 ILE 45 11.242 0.268 10.426 1.00 0.00 ATOM 343 O ILE 45 14.320 -1.053 14.641 1.00 0.00 ATOM 344 C ILE 45 13.275 -1.400 14.095 1.00 0.00 ATOM 345 N LYS 46 12.784 -2.612 14.145 1.00 0.00 ATOM 346 CA LYS 46 13.345 -3.689 14.999 1.00 0.00 ATOM 347 CB LYS 46 12.549 -3.765 16.315 1.00 0.00 ATOM 348 CG LYS 46 13.032 -4.849 17.269 1.00 0.00 ATOM 349 CD LYS 46 12.159 -4.930 18.509 1.00 0.00 ATOM 350 CE LYS 46 12.631 -6.036 19.438 1.00 0.00 ATOM 351 NZ LYS 46 14.024 -5.809 19.913 1.00 0.00 ATOM 352 O LYS 46 12.568 -5.571 13.713 1.00 0.00 ATOM 353 C LYS 46 13.525 -4.954 14.254 1.00 0.00 ATOM 354 N LYS 47 14.793 -5.317 14.116 1.00 0.00 ATOM 355 CA LYS 47 15.171 -6.527 13.333 1.00 0.00 ATOM 356 CB LYS 47 16.761 -6.856 13.780 1.00 0.00 ATOM 357 CG LYS 47 17.632 -5.632 14.112 1.00 0.00 ATOM 358 CD LYS 47 19.057 -6.127 14.501 1.00 0.00 ATOM 359 CE LYS 47 20.004 -4.917 14.397 1.00 0.00 ATOM 360 NZ LYS 47 20.646 -4.784 13.047 1.00 0.00 ATOM 361 O LYS 47 13.989 -8.657 13.313 1.00 0.00 ATOM 362 C LYS 47 14.584 -7.807 13.989 1.00 0.00 ATOM 363 N GLU 48 14.722 -7.919 15.302 1.00 0.00 ATOM 364 CA GLU 48 14.379 -9.100 15.951 1.00 0.00 ATOM 365 CB GLU 48 14.463 -9.030 17.435 1.00 0.00 ATOM 366 CG GLU 48 15.916 -9.166 17.880 1.00 0.00 ATOM 367 CD GLU 48 16.131 -9.027 19.371 1.00 0.00 ATOM 368 OE1 GLU 48 15.147 -9.007 20.138 1.00 0.00 ATOM 369 OE2 GLU 48 17.307 -8.950 19.791 1.00 0.00 ATOM 370 O GLU 48 12.605 -10.567 15.451 1.00 0.00 ATOM 371 C GLU 48 12.905 -9.458 15.702 1.00 0.00 ATOM 372 N SER 49 12.021 -8.482 15.739 1.00 0.00 ATOM 373 CA SER 49 10.586 -8.752 15.680 1.00 0.00 ATOM 374 CB SER 49 10.235 -7.716 17.101 1.00 0.00 ATOM 375 OG SER 49 9.934 -6.502 16.431 1.00 0.00 ATOM 376 O SER 49 9.023 -8.780 13.938 1.00 0.00 ATOM 377 C SER 49 10.124 -8.500 14.255 1.00 0.00 ATOM 378 N GLY 50 10.976 -7.972 13.410 1.00 0.00 ATOM 379 CA GLY 50 10.585 -7.748 12.036 1.00 0.00 ATOM 380 O GLY 50 8.396 -6.963 11.460 1.00 0.00 ATOM 381 C GLY 50 9.463 -6.765 12.050 1.00 0.00 ATOM 382 N TYR 51 9.708 -5.648 12.751 1.00 0.00 ATOM 383 CA TYR 51 8.713 -4.643 12.753 1.00 0.00 ATOM 384 CB TYR 51 7.983 -4.596 14.115 1.00 0.00 ATOM 385 CG TYR 51 7.278 -5.888 14.450 1.00 0.00 ATOM 386 CD1 TYR 51 7.642 -6.634 15.573 1.00 0.00 ATOM 387 CD2 TYR 51 6.238 -6.376 13.646 1.00 0.00 ATOM 388 CE1 TYR 51 6.993 -7.827 15.888 1.00 0.00 ATOM 389 CE2 TYR 51 5.582 -7.569 13.957 1.00 0.00 ATOM 390 CZ TYR 51 5.964 -8.288 15.081 1.00 0.00 ATOM 391 OH TYR 51 5.307 -9.463 15.399 1.00 0.00 ATOM 392 O TYR 51 10.416 -2.928 12.737 1.00 0.00 ATOM 393 C TYR 51 9.197 -3.202 12.603 1.00 0.00 ATOM 394 N LEU 52 8.282 -2.321 12.182 1.00 0.00 ATOM 395 CA LEU 52 8.508 -0.843 12.089 1.00 0.00 ATOM 396 CB LEU 52 8.446 -0.395 10.645 1.00 0.00 ATOM 397 CG LEU 52 8.404 1.120 10.383 1.00 0.00 ATOM 398 CD1 LEU 52 9.718 1.747 10.876 1.00 0.00 ATOM 399 CD2 LEU 52 8.133 1.401 8.895 1.00 0.00 ATOM 400 O LEU 52 6.190 -0.369 12.480 1.00 0.00 ATOM 401 C LEU 52 7.358 -0.110 12.772 1.00 0.00 ATOM 402 N LYS 53 7.697 0.790 13.694 1.00 0.00 ATOM 403 CA LYS 53 6.711 1.630 14.371 1.00 0.00 ATOM 404 CB LYS 53 6.959 1.697 15.882 1.00 0.00 ATOM 405 CG LYS 53 6.714 0.390 16.617 1.00 0.00 ATOM 406 CD LYS 53 7.909 -0.542 16.520 1.00 0.00 ATOM 407 CE LYS 53 7.673 -1.814 17.315 1.00 0.00 ATOM 408 NZ LYS 53 8.863 -2.700 17.294 1.00 0.00 ATOM 409 O LYS 53 7.887 3.693 13.790 1.00 0.00 ATOM 410 C LYS 53 6.801 3.054 13.769 1.00 0.00 ATOM 411 N VAL 54 5.691 3.505 13.165 1.00 0.00 ATOM 412 CA VAL 54 5.661 4.718 12.345 1.00 0.00 ATOM 413 CB VAL 54 5.281 4.411 10.873 1.00 0.00 ATOM 414 CG1 VAL 54 5.228 5.681 10.043 1.00 0.00 ATOM 415 CG2 VAL 54 6.224 3.392 10.267 1.00 0.00 ATOM 416 O VAL 54 3.523 5.326 13.125 1.00 0.00 ATOM 417 C VAL 54 4.693 5.654 12.949 1.00 0.00 ATOM 418 N LYS 55 5.189 6.853 13.237 1.00 0.00 ATOM 419 CA LYS 55 4.383 7.974 13.735 1.00 0.00 ATOM 420 CB LYS 55 5.008 8.510 15.051 1.00 0.00 ATOM 421 CG LYS 55 5.064 7.468 16.169 1.00 0.00 ATOM 422 CD LYS 55 5.583 8.020 17.461 1.00 0.00 ATOM 423 CE LYS 55 5.581 6.905 18.501 1.00 0.00 ATOM 424 NZ LYS 55 5.489 7.423 19.892 1.00 0.00 ATOM 425 O LYS 55 5.155 9.311 11.832 1.00 0.00 ATOM 426 C LYS 55 4.205 8.969 12.547 1.00 0.00 ATOM 427 N PHE 56 2.963 9.285 12.280 1.00 0.00 ATOM 428 CA PHE 56 2.669 10.013 11.061 1.00 0.00 ATOM 429 CB PHE 56 2.570 9.038 9.874 1.00 0.00 ATOM 430 CG PHE 56 1.542 7.917 10.037 1.00 0.00 ATOM 431 CD1 PHE 56 0.255 8.038 9.548 1.00 0.00 ATOM 432 CD2 PHE 56 1.864 6.724 10.692 1.00 0.00 ATOM 433 CE1 PHE 56 -0.671 7.017 9.702 1.00 0.00 ATOM 434 CE2 PHE 56 0.975 5.699 10.854 1.00 0.00 ATOM 435 CZ PHE 56 -0.311 5.851 10.350 1.00 0.00 ATOM 436 O PHE 56 0.523 10.629 12.134 1.00 0.00 ATOM 437 C PHE 56 1.384 10.836 11.201 1.00 0.00 ATOM 438 N GLU 57 1.233 11.758 10.231 1.00 0.00 ATOM 439 CA GLU 57 0.030 12.559 10.180 1.00 0.00 ATOM 440 CB GLU 57 0.056 13.836 10.546 1.00 0.00 ATOM 441 CG GLU 57 -1.063 14.716 10.033 1.00 0.00 ATOM 442 CD GLU 57 -0.858 16.161 10.514 1.00 0.00 ATOM 443 OE1 GLU 57 -0.853 16.375 11.734 1.00 0.00 ATOM 444 OE2 GLU 57 -0.604 17.082 9.678 1.00 0.00 ATOM 445 O GLU 57 -0.695 12.048 8.004 1.00 0.00 ATOM 446 C GLU 57 -0.985 12.052 9.187 1.00 0.00 ATOM 447 N GLU 58 -2.143 11.613 9.723 1.00 0.00 ATOM 448 CA GLU 58 -3.137 10.900 8.926 1.00 0.00 ATOM 449 CB GLU 58 -4.322 10.524 9.840 1.00 0.00 ATOM 450 CG GLU 58 -5.435 9.775 9.167 1.00 0.00 ATOM 451 CD GLU 58 -6.518 9.336 10.086 1.00 0.00 ATOM 452 OE1 GLU 58 -6.377 9.482 11.321 1.00 0.00 ATOM 453 OE2 GLU 58 -7.545 8.800 9.593 1.00 0.00 ATOM 454 O GLU 58 -3.897 11.227 6.677 1.00 0.00 ATOM 455 C GLU 58 -3.659 11.741 7.770 1.00 0.00 ATOM 456 N LEU 59 -3.868 13.029 8.020 1.00 0.00 ATOM 457 CA LEU 59 -4.400 13.937 7.001 1.00 0.00 ATOM 458 CB LEU 59 -4.765 15.275 7.649 1.00 0.00 ATOM 459 CG LEU 59 -6.227 15.646 7.957 1.00 0.00 ATOM 460 CD1 LEU 59 -7.164 14.452 7.753 1.00 0.00 ATOM 461 CD2 LEU 59 -6.304 16.194 9.374 1.00 0.00 ATOM 462 O LEU 59 -3.863 14.459 4.716 1.00 0.00 ATOM 463 C LEU 59 -3.440 14.169 5.830 1.00 0.00 ATOM 464 N GLU 60 -2.142 14.018 6.070 1.00 0.00 ATOM 465 CA GLU 60 -1.172 14.209 5.004 1.00 0.00 ATOM 466 CB GLU 60 -0.014 15.067 5.507 1.00 0.00 ATOM 467 CG GLU 60 -0.370 16.557 5.618 1.00 0.00 ATOM 468 CD GLU 60 -0.433 17.253 4.266 1.00 0.00 ATOM 469 OE1 GLU 60 -0.703 16.581 3.255 1.00 0.00 ATOM 470 OE2 GLU 60 -0.210 18.475 4.206 1.00 0.00 ATOM 471 O GLU 60 -0.580 12.776 3.147 1.00 0.00 ATOM 472 C GLU 60 -0.868 12.849 4.345 1.00 0.00 ATOM 473 N ASN 61 -0.888 11.718 5.190 1.00 0.00 ATOM 474 CA ASN 61 -0.701 10.372 4.674 1.00 0.00 ATOM 475 CB ASN 61 0.822 10.026 4.704 1.00 0.00 ATOM 476 CG ASN 61 1.395 10.140 6.105 1.00 0.00 ATOM 477 ND2 ASN 61 2.712 10.272 6.192 1.00 0.00 ATOM 478 OD1 ASN 61 0.667 10.093 7.090 1.00 0.00 ATOM 479 O ASN 61 -2.316 9.679 6.303 1.00 0.00 ATOM 480 C ASN 61 -1.508 9.331 5.426 1.00 0.00 ATOM 481 N CYS 62 -1.327 8.052 5.089 1.00 0.00 ATOM 482 CA CYS 62 -2.137 6.997 5.719 1.00 0.00 ATOM 483 CB CYS 62 -3.385 6.678 4.867 1.00 0.00 ATOM 484 SG CYS 62 -3.081 5.826 3.320 1.00 0.00 ATOM 485 O CYS 62 -0.325 5.548 5.233 1.00 0.00 ATOM 486 C CYS 62 -1.417 5.688 5.787 1.00 0.00 ATOM 487 N GLU 63 -1.985 4.723 6.496 1.00 0.00 ATOM 488 CA GLU 63 -1.342 3.446 6.710 1.00 0.00 ATOM 489 CB GLU 63 -2.247 2.409 7.259 1.00 0.00 ATOM 490 CG GLU 63 -2.468 2.584 8.758 1.00 0.00 ATOM 491 CD GLU 63 -3.316 3.800 9.105 1.00 0.00 ATOM 492 OE1 GLU 63 -3.307 4.209 10.285 1.00 0.00 ATOM 493 OE2 GLU 63 -4.000 4.344 8.209 1.00 0.00 ATOM 494 O GLU 63 -0.070 2.105 5.194 1.00 0.00 ATOM 495 C GLU 63 -1.104 2.747 5.379 1.00 0.00 ATOM 496 N VAL 64 -2.060 2.891 4.472 1.00 0.00 ATOM 497 CA VAL 64 -1.923 2.271 3.156 1.00 0.00 ATOM 498 CB VAL 64 -3.282 2.358 2.401 1.00 0.00 ATOM 499 CG1 VAL 64 -3.211 1.833 0.965 1.00 0.00 ATOM 500 CG2 VAL 64 -4.385 1.598 3.134 1.00 0.00 ATOM 501 O VAL 64 -0.076 2.149 1.685 1.00 0.00 ATOM 502 C VAL 64 -0.773 2.860 2.359 1.00 0.00 ATOM 503 N LYS 65 -0.558 4.173 2.456 1.00 0.00 ATOM 504 CA LYS 65 0.548 4.782 1.777 1.00 0.00 ATOM 505 CB LYS 65 0.415 6.308 1.812 1.00 0.00 ATOM 506 CG LYS 65 -0.738 6.923 0.924 1.00 0.00 ATOM 507 CD LYS 65 -0.473 6.897 -0.610 1.00 0.00 ATOM 508 CE LYS 65 -1.658 7.490 -1.441 1.00 0.00 ATOM 509 NZ LYS 65 -2.074 8.791 -0.813 1.00 0.00 ATOM 510 O LYS 65 2.856 4.044 1.680 1.00 0.00 ATOM 511 C LYS 65 1.851 4.267 2.388 1.00 0.00 ATOM 512 N VAL 66 1.849 4.025 3.702 1.00 0.00 ATOM 513 CA VAL 66 3.052 3.566 4.373 1.00 0.00 ATOM 514 CB VAL 66 2.898 3.631 5.923 1.00 0.00 ATOM 515 CG1 VAL 66 4.062 2.953 6.638 1.00 0.00 ATOM 516 CG2 VAL 66 2.827 5.101 6.367 1.00 0.00 ATOM 517 O VAL 66 4.571 1.714 3.696 1.00 0.00 ATOM 518 C VAL 66 3.408 2.110 3.966 1.00 0.00 ATOM 519 N LEU 67 2.377 1.288 3.946 1.00 0.00 ATOM 520 CA LEU 67 2.606 -0.113 3.598 1.00 0.00 ATOM 521 CB LEU 67 1.415 -0.998 4.002 1.00 0.00 ATOM 522 CG LEU 67 1.074 -0.943 5.503 1.00 0.00 ATOM 523 CD1 LEU 67 -0.175 -1.741 5.678 1.00 0.00 ATOM 524 CD2 LEU 67 2.193 -1.532 6.344 1.00 0.00 ATOM 525 O LEU 67 3.674 -1.120 1.673 1.00 0.00 ATOM 526 C LEU 67 2.934 -0.199 2.089 1.00 0.00 ATOM 527 N ALA 68 2.445 0.716 1.252 1.00 0.00 ATOM 528 CA ALA 68 2.882 0.807 -0.132 1.00 0.00 ATOM 529 CB ALA 68 2.168 1.925 -0.847 1.00 0.00 ATOM 530 O ALA 68 5.066 0.270 -0.978 1.00 0.00 ATOM 531 C ALA 68 4.395 0.954 -0.201 1.00 0.00 ATOM 532 N ALA 69 4.964 1.809 0.620 1.00 0.00 ATOM 533 CA ALA 69 6.398 1.987 0.681 1.00 0.00 ATOM 534 CB ALA 69 6.715 3.212 1.596 1.00 0.00 ATOM 535 O ALA 69 8.236 0.495 0.726 1.00 0.00 ATOM 536 C ALA 69 7.114 0.738 1.134 1.00 0.00 ATOM 537 N MET 70 6.516 -0.002 2.085 1.00 0.00 ATOM 538 CA MET 70 7.162 -1.260 2.473 1.00 0.00 ATOM 539 CB MET 70 6.359 -1.969 3.552 1.00 0.00 ATOM 540 CG MET 70 6.428 -1.171 4.848 1.00 0.00 ATOM 541 SD MET 70 5.601 -1.897 6.259 1.00 0.00 ATOM 542 CE MET 70 6.546 -3.419 6.437 1.00 0.00 ATOM 543 O MET 70 8.312 -2.856 1.048 1.00 0.00 ATOM 544 C MET 70 7.283 -2.201 1.298 1.00 0.00 ATOM 545 N VAL 71 6.217 -2.270 0.491 1.00 0.00 ATOM 546 CA VAL 71 6.165 -3.161 -0.666 1.00 0.00 ATOM 547 CB VAL 71 4.739 -3.295 -1.216 1.00 0.00 ATOM 548 CG1 VAL 71 4.709 -4.134 -2.480 1.00 0.00 ATOM 549 CG2 VAL 71 3.829 -3.951 -0.182 1.00 0.00 ATOM 550 O VAL 71 7.904 -3.467 -2.292 1.00 0.00 ATOM 551 C VAL 71 7.129 -2.689 -1.736 1.00 0.00 ATOM 552 N ARG 72 7.170 -1.377 -1.989 1.00 0.00 ATOM 553 CA ARG 72 8.151 -0.818 -2.924 1.00 0.00 ATOM 554 CB ARG 72 7.894 0.693 -3.143 1.00 0.00 ATOM 555 CG ARG 72 6.740 0.981 -4.106 1.00 0.00 ATOM 556 CD ARG 72 6.658 2.475 -4.467 1.00 0.00 ATOM 557 NE ARG 72 6.280 3.293 -3.319 1.00 0.00 ATOM 558 CZ ARG 72 7.033 4.239 -2.782 1.00 0.00 ATOM 559 NH1 ARG 72 8.238 4.509 -3.295 1.00 0.00 ATOM 560 NH2 ARG 72 6.583 4.911 -1.725 1.00 0.00 ATOM 561 O ARG 72 10.467 -1.402 -3.126 1.00 0.00 ATOM 562 C ARG 72 9.572 -1.042 -2.383 1.00 0.00 ATOM 563 N SER 73 9.771 -0.799 -1.094 1.00 0.00 ATOM 564 CA SER 73 11.081 -1.004 -0.476 1.00 0.00 ATOM 565 CB SER 73 11.089 -0.384 0.908 1.00 0.00 ATOM 566 OG SER 73 12.270 -0.675 1.630 1.00 0.00 ATOM 567 O SER 73 12.576 -2.872 -0.746 1.00 0.00 ATOM 568 C SER 73 11.446 -2.488 -0.425 1.00 0.00 ATOM 569 N LEU 74 10.532 -3.295 0.044 1.00 0.00 ATOM 570 CA LEU 74 10.783 -4.729 0.139 1.00 0.00 ATOM 571 CB LEU 74 9.636 -5.432 0.874 1.00 0.00 ATOM 572 CG LEU 74 9.524 -5.043 2.349 1.00 0.00 ATOM 573 CD1 LEU 74 8.191 -5.482 2.937 1.00 0.00 ATOM 574 CD2 LEU 74 10.704 -5.601 3.144 1.00 0.00 ATOM 575 O LEU 74 11.877 -6.198 -1.378 1.00 0.00 ATOM 576 C LEU 74 11.027 -5.332 -1.248 1.00 0.00 ATOM 577 N LYS 75 10.271 -4.882 -2.243 1.00 0.00 ATOM 578 CA LYS 75 10.488 -5.351 -3.595 1.00 0.00 ATOM 579 CB LYS 75 9.377 -4.887 -4.515 1.00 0.00 ATOM 580 CG LYS 75 9.582 -5.249 -5.954 1.00 0.00 ATOM 581 CD LYS 75 8.567 -4.598 -6.860 1.00 0.00 ATOM 582 CE LYS 75 8.476 -5.376 -8.173 1.00 0.00 ATOM 583 NZ LYS 75 7.704 -4.650 -9.189 1.00 0.00 ATOM 584 O LYS 75 12.621 -5.731 -4.640 1.00 0.00 ATOM 585 C LYS 75 11.885 -4.933 -4.058 1.00 0.00 ATOM 586 N GLU 76 12.288 -3.674 -3.758 1.00 0.00 ATOM 587 CA GLU 76 13.607 -3.174 -4.138 1.00 0.00 ATOM 588 CB GLU 76 13.717 -1.732 -3.744 1.00 0.00 ATOM 589 CG GLU 76 15.114 -1.187 -3.933 1.00 0.00 ATOM 590 CD GLU 76 15.078 0.332 -3.925 1.00 0.00 ATOM 591 OE1 GLU 76 13.968 0.909 -3.892 1.00 0.00 ATOM 592 OE2 GLU 76 16.187 0.888 -3.945 1.00 0.00 ATOM 593 O GLU 76 15.735 -4.276 -3.977 1.00 0.00 ATOM 594 C GLU 76 14.703 -3.941 -3.396 1.00 0.00 ATOM 595 N LEU 77 14.460 -4.254 -2.124 1.00 0.00 ATOM 596 CA LEU 77 15.441 -5.004 -1.340 1.00 0.00 ATOM 597 CB LEU 77 14.939 -5.151 0.082 1.00 0.00 ATOM 598 CG LEU 77 15.817 -6.037 0.972 1.00 0.00 ATOM 599 CD1 LEU 77 17.193 -5.437 1.205 1.00 0.00 ATOM 600 CD2 LEU 77 15.106 -6.298 2.287 1.00 0.00 ATOM 601 O LEU 77 16.784 -6.915 -2.009 1.00 0.00 ATOM 602 C LEU 77 15.653 -6.423 -1.900 1.00 0.00 ATOM 603 N GLU 78 14.552 -7.047 -2.297 1.00 0.00 ATOM 604 CA GLU 78 14.525 -8.386 -2.882 1.00 0.00 ATOM 605 CB GLU 78 13.147 -8.790 -3.336 1.00 0.00 ATOM 606 CG GLU 78 13.129 -10.145 -4.033 1.00 0.00 ATOM 607 CD GLU 78 11.784 -10.479 -4.643 1.00 0.00 ATOM 608 OE1 GLU 78 11.271 -9.666 -5.444 1.00 0.00 ATOM 609 OE2 GLU 78 11.247 -11.560 -4.330 1.00 0.00 ATOM 610 O GLU 78 16.206 -9.278 -4.345 1.00 0.00 ATOM 611 C GLU 78 15.376 -8.382 -4.151 1.00 0.00 ATOM 612 N GLN 79 15.190 -7.371 -4.976 1.00 0.00 ATOM 613 CA GLN 79 15.948 -7.284 -6.238 1.00 0.00 ATOM 614 CB GLN 79 15.434 -6.153 -7.131 1.00 0.00 ATOM 615 CG GLN 79 13.987 -6.395 -7.538 1.00 0.00 ATOM 616 CD GLN 79 13.775 -7.631 -8.383 1.00 0.00 ATOM 617 OE1 GLN 79 14.342 -7.744 -9.467 1.00 0.00 ATOM 618 NE2 GLN 79 12.960 -8.558 -7.897 1.00 0.00 ATOM 619 O GLN 79 18.239 -7.847 -6.588 1.00 0.00 ATOM 620 C GLN 79 17.451 -7.110 -6.004 1.00 0.00 ATOM 621 N LYS 80 17.848 -6.168 -5.143 1.00 0.00 ATOM 622 CA LYS 80 19.256 -5.920 -4.883 1.00 0.00 ATOM 623 CB LYS 80 19.439 -4.630 -4.098 1.00 0.00 ATOM 624 CG LYS 80 19.520 -3.374 -4.935 1.00 0.00 ATOM 625 CD LYS 80 20.149 -2.261 -4.106 1.00 0.00 ATOM 626 CE LYS 80 20.234 -0.950 -4.860 1.00 0.00 ATOM 627 NZ LYS 80 18.903 -0.350 -5.066 1.00 0.00 ATOM 628 O LYS 80 19.192 -7.462 -3.035 1.00 0.00 ATOM 629 C LYS 80 19.848 -6.998 -3.956 1.00 0.00 ATOM 630 N PHE 81 21.283 -7.108 -3.948 1.00 0.00 ATOM 631 CA PHE 81 22.023 -8.020 -3.052 1.00 0.00 ATOM 632 CB PHE 81 23.120 -8.732 -3.654 1.00 0.00 ATOM 633 CG PHE 81 22.797 -9.506 -4.898 1.00 0.00 ATOM 634 CD1 PHE 81 21.902 -10.571 -4.857 1.00 0.00 ATOM 635 CD2 PHE 81 23.396 -9.178 -6.112 1.00 0.00 ATOM 636 CE1 PHE 81 21.606 -11.301 -6.009 1.00 0.00 ATOM 637 CE2 PHE 81 23.109 -9.900 -7.267 1.00 0.00 ATOM 638 CZ PHE 81 22.212 -10.965 -7.217 1.00 0.00 ATOM 639 O PHE 81 22.859 -6.432 -1.464 1.00 0.00 ATOM 640 C PHE 81 22.153 -7.420 -1.652 1.00 0.00 ATOM 641 N PRO 82 21.474 -8.017 -0.674 1.00 0.00 ATOM 642 CA PRO 82 21.498 -7.512 0.699 1.00 0.00 ATOM 643 CB PRO 82 20.579 -8.489 1.439 1.00 0.00 ATOM 644 CG PRO 82 20.685 -9.752 0.641 1.00 0.00 ATOM 645 CD PRO 82 20.667 -9.248 -0.782 1.00 0.00 ATOM 646 O PRO 82 23.112 -6.623 2.234 1.00 0.00 ATOM 647 C PRO 82 22.893 -7.405 1.308 1.00 0.00 ATOM 648 N SER 83 23.833 -8.189 0.793 1.00 0.00 ATOM 649 CA SER 83 25.203 -8.173 1.295 1.00 0.00 ATOM 650 CB SER 83 25.912 -9.451 0.779 1.00 0.00 ATOM 651 OG SER 83 25.898 -9.537 -0.633 1.00 0.00 ATOM 652 O SER 83 26.873 -6.470 1.507 1.00 0.00 ATOM 653 C SER 83 25.887 -6.880 0.873 1.00 0.00 ATOM 654 N GLN 84 25.450 -6.292 -0.253 1.00 0.00 ATOM 655 CA GLN 84 26.053 -5.054 -0.723 1.00 0.00 ATOM 656 CB GLN 84 25.976 -5.056 -2.251 1.00 0.00 ATOM 657 CG GLN 84 26.517 -6.314 -2.909 1.00 0.00 ATOM 658 CD GLN 84 26.673 -6.155 -4.408 1.00 0.00 ATOM 659 OE1 GLN 84 26.735 -5.038 -4.920 1.00 0.00 ATOM 660 NE2 GLN 84 26.732 -7.270 -5.119 1.00 0.00 ATOM 661 O GLN 84 25.836 -2.678 -0.439 1.00 0.00 ATOM 662 C GLN 84 25.373 -3.796 -0.196 1.00 0.00 ATOM 663 N ILE 85 24.281 -3.976 0.536 1.00 0.00 ATOM 664 CA ILE 85 23.522 -2.862 1.067 1.00 0.00 ATOM 665 CB ILE 85 22.013 -3.183 1.014 1.00 0.00 ATOM 666 CG1 ILE 85 21.596 -3.399 -0.444 1.00 0.00 ATOM 667 CG2 ILE 85 21.207 -2.058 1.653 1.00 0.00 ATOM 668 CD1 ILE 85 20.174 -3.895 -0.611 1.00 0.00 ATOM 669 O ILE 85 24.127 -3.377 3.327 1.00 0.00 ATOM 670 C ILE 85 23.920 -2.504 2.484 1.00 0.00 ATOM 671 N ARG 86 24.153 -1.214 2.701 1.00 0.00 ATOM 672 CA ARG 86 24.505 -0.708 4.016 1.00 0.00 ATOM 673 CB ARG 86 25.908 -0.099 4.006 1.00 0.00 ATOM 674 CG ARG 86 26.999 -1.158 3.838 1.00 0.00 ATOM 675 CD ARG 86 26.967 -2.162 4.993 1.00 0.00 ATOM 676 NE ARG 86 27.942 -3.243 4.841 1.00 0.00 ATOM 677 CZ ARG 86 27.764 -4.342 4.110 1.00 0.00 ATOM 678 NH1 ARG 86 26.634 -4.549 3.437 1.00 0.00 ATOM 679 NH2 ARG 86 28.734 -5.245 4.053 1.00 0.00 ATOM 680 O ARG 86 23.077 1.146 3.514 1.00 0.00 ATOM 681 C ARG 86 23.450 0.323 4.350 1.00 0.00 ATOM 682 N VAL 87 22.928 0.235 5.563 1.00 0.00 ATOM 683 CA VAL 87 21.856 1.121 5.989 1.00 0.00 ATOM 684 CB VAL 87 20.515 0.303 6.216 1.00 0.00 ATOM 685 CG1 VAL 87 20.177 -0.572 5.025 1.00 0.00 ATOM 686 CG2 VAL 87 20.727 -0.548 7.454 1.00 0.00 ATOM 687 O VAL 87 22.699 1.555 8.181 1.00 0.00 ATOM 688 C VAL 87 22.255 2.027 7.139 1.00 0.00 ATOM 689 N GLU 88 22.041 3.326 6.997 1.00 0.00 ATOM 690 CA GLU 88 22.399 4.241 8.066 1.00 0.00 ATOM 691 CB GLU 88 22.728 5.650 7.498 1.00 0.00 ATOM 692 CG GLU 88 23.867 5.623 6.489 1.00 0.00 ATOM 693 CD GLU 88 25.167 5.106 7.055 1.00 0.00 ATOM 694 OE1 GLU 88 25.374 5.115 8.296 1.00 0.00 ATOM 695 OE2 GLU 88 26.054 4.683 6.271 1.00 0.00 ATOM 696 O GLU 88 20.096 4.190 8.714 1.00 0.00 ATOM 697 C GLU 88 21.268 4.260 9.080 1.00 0.00 ATOM 698 N VAL 89 21.614 4.333 10.354 1.00 0.00 ATOM 699 CA VAL 89 20.621 4.395 11.412 1.00 0.00 ATOM 700 CB VAL 89 21.094 3.528 12.590 1.00 0.00 ATOM 701 CG1 VAL 89 20.152 3.712 13.777 1.00 0.00 ATOM 702 CG2 VAL 89 21.115 2.073 12.138 1.00 0.00 ATOM 703 O VAL 89 21.714 6.498 11.841 1.00 0.00 ATOM 704 C VAL 89 20.641 5.889 11.742 1.00 0.00 ATOM 705 N ILE 90 19.452 6.481 11.818 1.00 0.00 ATOM 706 CA ILE 90 19.349 7.903 12.138 1.00 0.00 ATOM 707 CB ILE 90 18.160 8.555 11.311 1.00 0.00 ATOM 708 CG1 ILE 90 16.801 7.819 11.518 1.00 0.00 ATOM 709 CG2 ILE 90 18.532 8.641 9.840 1.00 0.00 ATOM 710 CD1 ILE 90 15.675 8.625 10.906 1.00 0.00 ATOM 711 O ILE 90 18.781 7.100 14.334 1.00 0.00 ATOM 712 C ILE 90 19.086 8.064 13.632 1.00 0.00 ATOM 713 N ASP 91 19.063 9.366 14.126 1.00 0.00 ATOM 714 CA ASP 91 18.767 9.674 15.515 1.00 0.00 ATOM 715 CB ASP 91 19.047 11.177 15.790 1.00 0.00 ATOM 716 CG ASP 91 18.272 12.102 14.846 1.00 0.00 ATOM 717 OD1 ASP 91 18.164 11.811 13.650 1.00 0.00 ATOM 718 OD2 ASP 91 17.783 13.153 15.300 1.00 0.00 ATOM 719 O ASP 91 17.249 8.734 17.125 1.00 0.00 ATOM 720 C ASP 91 17.382 9.267 16.019 1.00 0.00 ATOM 721 N ASN 92 16.318 9.393 15.180 1.00 0.00 ATOM 722 CA ASN 92 14.964 9.014 15.557 1.00 0.00 ATOM 723 CB ASN 92 13.916 9.577 14.596 1.00 0.00 ATOM 724 CG ASN 92 13.917 11.085 14.547 1.00 0.00 ATOM 725 ND2 ASN 92 13.987 11.634 13.341 1.00 0.00 ATOM 726 OD1 ASN 92 13.848 11.753 15.573 1.00 0.00 ATOM 727 O ASN 92 13.968 6.974 16.393 1.00 0.00 ATOM 728 C ASN 92 14.801 7.486 15.628 1.00 0.00 ATOM 729 N GLY 93 15.637 6.773 14.859 1.00 0.00 ATOM 730 CA GLY 93 15.571 5.326 14.855 1.00 0.00 ATOM 731 O GLY 93 17.280 5.367 13.152 1.00 0.00 ATOM 732 C GLY 93 16.610 4.710 13.954 1.00 0.00 ATOM 733 N SER 94 16.777 3.412 14.099 1.00 0.00 ATOM 734 CA SER 94 17.402 2.596 13.088 1.00 0.00 ATOM 735 CB SER 94 17.975 1.432 13.849 1.00 0.00 ATOM 736 OG SER 94 16.928 0.748 14.468 1.00 0.00 ATOM 737 O SER 94 15.200 2.263 12.399 1.00 0.00 ATOM 738 C SER 94 16.366 2.196 12.053 1.00 0.00 TER END