PFRMAT TS TARGET T0348 AUTHOR 5370-1100-4902 METHOD The SAM-T06 hand predictions use methods similar to SAM_T04 in CASP6 and METHOD the SAM-T02 method in CASP5. METHOD METHOD We start with a fully automated method (implemented as the SAM_T06 server): METHOD METHOD Use the SAM-T2K and SAM-T04 methods for finding homologs of the METHOD target and aligning them. The hand method also uses the METHOD experimental new SAM-T06 alignment method, which we hope is both METHOD more sensitive and lass prone to contamination by unrelated sequences. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. METHOD METHOD We currently use 10 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 O_NOTOR2 an alphabet for predicting characteristics of hydrogen METHOD bonds from the carbonyl oxygen METHOD N_NOTOR2 an alphabet for predicting characteristics of hydrogen METHOD bonds from the amide nitrogen METHOD We hope to add more networks for other alphabets over the summer. METHOD METHOD We make 2-track HMMs with each alphabet (1.0 amino acid + 0.3 METHOD local structure) and use them to score a template library of about METHOD 8000 (t06), 10000 (t04), or 15000 (t2k) templates. METHOD The template libraries are expanded weekly, but old template HMMs METHOD are not rebuilt. METHOD 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 One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence. METHOD METHOD All the logs of e-values were combined in a weighted average (with METHOD rather arbitrary weights, since we still have not taken the time METHOD to optimize them), and the best templates ranked. 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 which tested METHOD best for alignment. METHOD METHOD Residue-residue contact predictions are made using mutual METHOD information, pairwise contact potentials, joint entropy, and other METHOD signals combined by a neural net. The contact prediction method METHOD is expected to evolve over the summer, as new features are METHOD selected and new networks trained. METHOD METHOD Then the "undertaker" program (named because it optimizes burial) METHOD is used to try to combine the alignments and the fragments into a METHOD consistent 3D model. No single alignment or parent template was METHOD used as a frozen core, though in many cases one had much more METHOD influence than the others. The alignment scores were not passed METHOD to undertaker, but were used only to pick the set of alignments METHOD and fragments that undertaker would see. Helix and strand METHOD constraints generated from the secondary-structure predictions are METHOD passed to undertaker to use in the cost function, as are the METHOD residue-residue contact prediction. 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. METHOD METHOD After the automatic prediction is done, we examine it by hand and try METHOD to fix any flaws that we see. This generally involves rerunning METHOD undertaker with new cost functions, increasing the weights for METHOD features we want to see and decreasing the weights where we think the METHOD optimization has gone overboard. Sometimes we will add new templates METHOD or remove ones that we think are misleading the optimization process. METHOD METHOD Another new trick is to optimize models with gromacs to knock them out METHOD of a local minimum. The gromacs optimization does terrible things to METHOD the model (messing up sidechains and peptide planes), but is good at METHOD removing clashes. The resulting models are only a small distance from METHOD the pre-optimization models, but score much worse with the undertaker METHOD cost functions, so undertaker can move them more freely than models it METHOD has optimized itself. METHOD METHOD METHOD For T0348, we mostly just ran optimizations from the set of possible METHOD alignments to templates, with different variations on the cost function. METHOD We did also try doing a couple of optimizations without the HIS tag, METHOD but when we stuck the HIS tag back on and reoptimized, we got models METHOD almost identical to models built with the HIS tag in the first place. METHOD METHOD METHOD Model 1 is try20-opt2, the best-scoring with several of the cost METHOD functions we tried. METHOD METHOD Model 2 is try11-opt2.gromacs0.repack-nonPC, the rather similar model METHOD that scored best with rosetta's cost function, after rosetta METHOD repacked sidechains. METHOD METHOD Model 3 is try19-opt1, a somewhat different model that is still high scoring. METHOD METHOD Model 4 is try21-opt2, the model optimized without the HIS tag (just METHOD M1-K60), then reoptimized with the HIS tag added. It comes METHOD out surprisingly close to the automatic try1-opt2 model, but METHOD both undertaker and rosetta like it better. METHOD METHOD Model 5 is try3-opt2, a rather different model that does not score all METHOD that well but gives us some diversity in our set of submissions. REMARK 6 REMARK 6 T0348 model 5 Sun Jul 16 00:03:57 2006 MODEL 5 PARENT 2ct7_A 1pft 1vk6_A 1g8k_B 1s72_Z REMARK 7 REMARK 7 ALLPARENTS 2ct7_A 1pft 1vk6_A 1g8k_B 1s72_Z 1vqo_Z 1dl6_A REMARK 7 ALLPARENTS 1rly_A 1vck_A 1jj2_Y ATOM 1 N MET 1 27.778 29.360 27.955 1.00 0.00 ATOM 2 CA MET 1 28.847 30.061 27.186 1.00 0.00 ATOM 3 CB MET 1 30.223 29.487 27.474 1.00 0.00 ATOM 4 CG MET 1 30.504 28.136 26.842 1.00 0.00 ATOM 5 SD MET 1 32.187 27.583 27.191 1.00 0.00 ATOM 6 CE MET 1 32.114 27.452 28.974 1.00 0.00 ATOM 7 O MET 1 27.751 29.237 25.216 1.00 0.00 ATOM 8 C MET 1 28.554 30.035 25.687 1.00 0.00 ATOM 9 N ASP 2 29.173 30.947 24.948 1.00 0.00 ATOM 10 CA ASP 2 28.892 31.071 23.522 1.00 0.00 ATOM 11 CB ASP 2 29.664 32.252 22.928 1.00 0.00 ATOM 12 CG ASP 2 29.097 33.591 23.356 1.00 0.00 ATOM 13 OD1 ASP 2 27.975 33.615 23.904 1.00 0.00 ATOM 14 OD2 ASP 2 29.775 34.619 23.143 1.00 0.00 ATOM 15 O ASP 2 28.648 29.504 21.727 1.00 0.00 ATOM 16 C ASP 2 29.281 29.822 22.733 1.00 0.00 ATOM 17 N ALA 3 30.392 29.137 23.240 1.00 0.00 ATOM 18 CA ALA 3 30.819 27.916 22.569 1.00 0.00 ATOM 19 CB ALA 3 32.183 27.482 23.089 1.00 0.00 ATOM 20 O ALA 3 29.476 26.074 21.834 1.00 0.00 ATOM 21 C ALA 3 29.800 26.800 22.771 1.00 0.00 ATOM 22 N LYS 4 29.284 26.696 23.987 1.00 0.00 ATOM 23 CA LYS 4 28.306 25.660 24.287 1.00 0.00 ATOM 24 CB LYS 4 28.037 25.595 25.791 1.00 0.00 ATOM 25 CG LYS 4 29.196 25.049 26.607 1.00 0.00 ATOM 26 CD LYS 4 28.859 25.009 28.089 1.00 0.00 ATOM 27 CE LYS 4 30.032 24.495 28.908 1.00 0.00 ATOM 28 NZ LYS 4 29.724 24.472 30.365 1.00 0.00 ATOM 29 O LYS 4 26.304 25.080 23.100 1.00 0.00 ATOM 30 C LYS 4 26.995 25.976 23.576 1.00 0.00 ATOM 31 N PHE 5 26.651 27.257 23.492 1.00 0.00 ATOM 32 CA PHE 5 25.421 27.634 22.830 1.00 0.00 ATOM 33 CB PHE 5 25.237 29.153 22.864 1.00 0.00 ATOM 34 CG PHE 5 24.009 29.632 22.144 1.00 0.00 ATOM 35 CD1 PHE 5 22.764 29.551 22.743 1.00 0.00 ATOM 36 CD2 PHE 5 24.099 30.162 20.870 1.00 0.00 ATOM 37 CE1 PHE 5 21.633 29.991 22.082 1.00 0.00 ATOM 38 CE2 PHE 5 22.967 30.603 20.209 1.00 0.00 ATOM 39 CZ PHE 5 21.739 30.520 20.808 1.00 0.00 ATOM 40 O PHE 5 24.513 26.558 20.864 1.00 0.00 ATOM 41 C PHE 5 25.466 27.168 21.369 1.00 0.00 ATOM 42 N LEU 6 26.593 27.453 20.720 1.00 0.00 ATOM 43 CA LEU 6 26.750 27.094 19.335 1.00 0.00 ATOM 44 CB LEU 6 28.043 27.685 18.773 1.00 0.00 ATOM 45 CG LEU 6 28.094 29.210 18.650 1.00 0.00 ATOM 46 CD1 LEU 6 29.482 29.669 18.228 1.00 0.00 ATOM 47 CD2 LEU 6 27.095 29.699 17.612 1.00 0.00 ATOM 48 O LEU 6 26.280 25.057 18.202 1.00 0.00 ATOM 49 C LEU 6 26.781 25.566 19.161 1.00 0.00 ATOM 50 N GLU 7 27.397 24.863 20.106 1.00 0.00 ATOM 51 CA GLU 7 27.468 23.403 20.062 1.00 0.00 ATOM 52 CB GLU 7 28.304 22.875 21.229 1.00 0.00 ATOM 53 CG GLU 7 29.786 23.195 21.126 1.00 0.00 ATOM 54 CD GLU 7 30.562 22.765 22.354 1.00 0.00 ATOM 55 OE1 GLU 7 29.931 22.280 23.317 1.00 0.00 ATOM 56 OE2 GLU 7 31.804 22.911 22.356 1.00 0.00 ATOM 57 O GLU 7 25.797 21.881 19.378 1.00 0.00 ATOM 58 C GLU 7 26.084 22.820 20.142 1.00 0.00 ATOM 59 N ILE 8 25.223 23.358 21.009 1.00 0.00 ATOM 60 CA ILE 8 23.783 22.957 21.097 1.00 0.00 ATOM 61 CB ILE 8 23.009 23.840 22.093 1.00 0.00 ATOM 62 CG1 ILE 8 23.509 23.599 23.519 1.00 0.00 ATOM 63 CG2 ILE 8 21.522 23.523 22.043 1.00 0.00 ATOM 64 CD1 ILE 8 23.017 24.622 24.520 1.00 0.00 ATOM 65 O ILE 8 22.516 22.256 19.204 1.00 0.00 ATOM 66 C ILE 8 23.191 23.120 19.709 1.00 0.00 ATOM 67 N LEU 9 23.337 24.320 19.125 1.00 0.00 ATOM 68 CA LEU 9 22.697 24.536 17.826 1.00 0.00 ATOM 69 CB LEU 9 22.925 25.971 17.346 1.00 0.00 ATOM 70 CG LEU 9 22.208 27.070 18.132 1.00 0.00 ATOM 71 CD1 LEU 9 22.651 28.447 17.659 1.00 0.00 ATOM 72 CD2 LEU 9 20.701 26.967 17.950 1.00 0.00 ATOM 73 O LEU 9 22.419 23.289 15.801 1.00 0.00 ATOM 74 C LEU 9 23.185 23.646 16.693 1.00 0.00 ATOM 75 N VAL 10 24.526 23.287 16.834 1.00 0.00 ATOM 76 CA VAL 10 25.140 22.459 15.807 1.00 0.00 ATOM 77 CB VAL 10 26.662 22.678 15.727 1.00 0.00 ATOM 78 CG1 VAL 10 27.277 21.766 14.678 1.00 0.00 ATOM 79 CG2 VAL 10 26.973 24.119 15.354 1.00 0.00 ATOM 80 O VAL 10 25.303 20.402 17.037 1.00 0.00 ATOM 81 C VAL 10 24.917 20.963 16.013 1.00 0.00 ATOM 82 N CYS 11 24.185 20.341 15.092 1.00 0.00 ATOM 83 CA CYS 11 23.912 18.916 15.203 1.00 0.00 ATOM 84 CB CYS 11 23.151 18.440 13.965 1.00 0.00 ATOM 85 SG CYS 11 22.760 16.676 13.960 1.00 0.00 ATOM 86 O CYS 11 26.130 18.313 14.543 1.00 0.00 ATOM 87 C CYS 11 25.187 18.081 15.289 1.00 0.00 ATOM 88 N PRO 12 25.238 17.113 16.223 1.00 0.00 ATOM 89 CA PRO 12 26.415 16.251 16.379 1.00 0.00 ATOM 90 CB PRO 12 26.137 15.478 17.671 1.00 0.00 ATOM 91 CG PRO 12 24.657 15.558 17.842 1.00 0.00 ATOM 92 CD PRO 12 24.238 16.873 17.249 1.00 0.00 ATOM 93 O PRO 12 27.731 15.002 14.802 1.00 0.00 ATOM 94 C PRO 12 26.601 15.296 15.197 1.00 0.00 ATOM 95 N LEU 13 25.538 14.809 14.625 1.00 0.00 ATOM 96 CA LEU 13 25.451 13.879 13.494 1.00 0.00 ATOM 97 CB LEU 13 24.005 13.421 13.286 1.00 0.00 ATOM 98 CG LEU 13 23.768 12.419 12.156 1.00 0.00 ATOM 99 CD1 LEU 13 24.505 11.116 12.427 1.00 0.00 ATOM 100 CD2 LEU 13 22.286 12.107 12.016 1.00 0.00 ATOM 101 O LEU 13 27.032 14.306 11.732 1.00 0.00 ATOM 102 C LEU 13 25.936 14.581 12.218 1.00 0.00 ATOM 103 N CYS 14 25.120 15.474 11.671 1.00 0.00 ATOM 104 CA CYS 14 25.541 16.235 10.501 1.00 0.00 ATOM 105 CB CYS 14 24.331 16.649 9.661 1.00 0.00 ATOM 106 SG CYS 14 23.177 17.755 10.507 1.00 0.00 ATOM 107 O CYS 14 26.636 17.278 12.339 1.00 0.00 ATOM 108 C CYS 14 26.233 17.410 11.186 1.00 0.00 ATOM 109 N LYS 15 26.467 18.634 10.569 1.00 0.00 ATOM 110 CA LYS 15 27.090 19.765 11.243 1.00 0.00 ATOM 111 CB LYS 15 28.421 20.118 10.576 1.00 0.00 ATOM 112 CG LYS 15 29.477 19.030 10.683 1.00 0.00 ATOM 113 CD LYS 15 30.788 19.468 10.051 1.00 0.00 ATOM 114 CE LYS 15 31.798 18.333 10.033 1.00 0.00 ATOM 115 NZ LYS 15 33.074 18.737 9.380 1.00 0.00 ATOM 116 O LYS 15 26.495 22.073 11.622 1.00 0.00 ATOM 117 C LYS 15 26.138 20.977 11.194 1.00 0.00 ATOM 118 N GLY 16 24.965 20.713 10.610 1.00 0.00 ATOM 119 CA GLY 16 23.976 21.774 10.496 1.00 0.00 ATOM 120 O GLY 16 23.229 21.632 12.793 1.00 0.00 ATOM 121 C GLY 16 23.484 22.362 11.827 1.00 0.00 ATOM 122 N PRO 17 23.474 23.759 11.901 1.00 0.00 ATOM 123 CA PRO 17 22.948 24.442 13.088 1.00 0.00 ATOM 124 CB PRO 17 23.345 25.905 12.879 1.00 0.00 ATOM 125 CG PRO 17 23.280 26.103 11.402 1.00 0.00 ATOM 126 CD PRO 17 23.834 24.847 10.789 1.00 0.00 ATOM 127 O PRO 17 20.693 25.271 13.172 1.00 0.00 ATOM 128 C PRO 17 21.431 24.281 13.192 1.00 0.00 ATOM 129 N LEU 18 20.971 23.036 13.285 1.00 0.00 ATOM 130 CA LEU 18 19.544 22.764 13.367 1.00 0.00 ATOM 131 CB LEU 18 19.067 22.046 12.102 1.00 0.00 ATOM 132 CG LEU 18 19.112 22.856 10.805 1.00 0.00 ATOM 133 CD1 LEU 18 18.830 21.964 9.604 1.00 0.00 ATOM 134 CD2 LEU 18 18.072 23.966 10.828 1.00 0.00 ATOM 135 O LEU 18 18.161 21.070 14.368 1.00 0.00 ATOM 136 C LEU 18 19.109 21.844 14.506 1.00 0.00 ATOM 137 N VAL 19 19.869 21.963 15.714 1.00 0.00 ATOM 138 CA VAL 19 19.536 21.181 16.901 1.00 0.00 ATOM 139 CB VAL 19 20.775 20.733 17.698 1.00 0.00 ATOM 140 CG1 VAL 19 20.359 19.941 18.929 1.00 0.00 ATOM 141 CG2 VAL 19 21.669 19.850 16.840 1.00 0.00 ATOM 142 O VAL 19 18.944 23.080 18.243 1.00 0.00 ATOM 143 C VAL 19 18.627 21.952 17.847 1.00 0.00 ATOM 144 N PHE 20 17.462 21.390 18.166 1.00 0.00 ATOM 145 CA PHE 20 16.517 22.049 19.058 1.00 0.00 ATOM 146 CB PHE 20 15.220 22.413 18.332 1.00 0.00 ATOM 147 CG PHE 20 15.397 23.441 17.251 1.00 0.00 ATOM 148 CD1 PHE 20 15.619 23.057 15.940 1.00 0.00 ATOM 149 CD2 PHE 20 15.342 24.792 17.546 1.00 0.00 ATOM 150 CE1 PHE 20 15.783 24.002 14.947 1.00 0.00 ATOM 151 CE2 PHE 20 15.504 25.738 16.552 1.00 0.00 ATOM 152 CZ PHE 20 15.724 25.348 15.257 1.00 0.00 ATOM 153 O PHE 20 16.150 19.892 20.026 1.00 0.00 ATOM 154 C PHE 20 16.135 21.112 20.186 1.00 0.00 ATOM 155 N ASP 21 15.807 21.685 21.319 1.00 0.00 ATOM 156 CA ASP 21 15.424 20.890 22.475 1.00 0.00 ATOM 157 CB ASP 21 14.981 21.862 23.494 1.00 0.00 ATOM 158 CG ASP 21 14.484 23.277 23.242 1.00 0.00 ATOM 159 OD1 ASP 21 14.306 23.676 22.076 1.00 0.00 ATOM 160 OD2 ASP 21 14.264 23.995 24.243 1.00 0.00 ATOM 161 O ASP 21 13.131 21.088 21.875 1.00 0.00 ATOM 162 C ASP 21 14.012 20.320 22.270 1.00 0.00 ATOM 163 N LYS 22 13.860 19.041 22.501 1.00 0.00 ATOM 164 CA LYS 22 12.537 18.413 22.395 1.00 0.00 ATOM 165 CB LYS 22 12.598 17.031 21.794 1.00 0.00 ATOM 166 CG LYS 22 12.610 17.056 20.266 1.00 0.00 ATOM 167 CD LYS 22 11.245 17.462 19.732 1.00 0.00 ATOM 168 CE LYS 22 11.228 17.579 18.209 1.00 0.00 ATOM 169 NZ LYS 22 11.872 18.823 17.742 1.00 0.00 ATOM 170 O LYS 22 10.767 18.654 23.983 1.00 0.00 ATOM 171 C LYS 22 11.956 18.392 23.805 1.00 0.00 ATOM 172 N SER 23 12.741 18.177 24.826 1.00 0.00 ATOM 173 CA SER 23 12.300 18.125 26.215 1.00 0.00 ATOM 174 CB SER 23 11.416 16.898 26.451 1.00 0.00 ATOM 175 OG SER 23 12.171 15.702 26.370 1.00 0.00 ATOM 176 O SER 23 14.726 18.301 26.452 1.00 0.00 ATOM 177 C SER 23 13.623 18.088 26.991 1.00 0.00 ATOM 178 N LYS 24 13.405 17.972 28.448 1.00 0.00 ATOM 179 CA LYS 24 14.574 17.960 29.288 1.00 0.00 ATOM 180 CB LYS 24 14.142 17.548 30.697 1.00 0.00 ATOM 181 CG LYS 24 15.259 17.592 31.728 1.00 0.00 ATOM 182 CD LYS 24 14.729 17.328 33.127 1.00 0.00 ATOM 183 CE LYS 24 15.840 17.403 34.162 1.00 0.00 ATOM 184 NZ LYS 24 15.314 17.310 35.550 1.00 0.00 ATOM 185 O LYS 24 15.506 15.767 28.905 1.00 0.00 ATOM 186 C LYS 24 15.689 16.986 28.890 1.00 0.00 ATOM 187 N ASP 25 16.845 17.545 28.534 1.00 0.00 ATOM 188 CA ASP 25 17.989 16.736 28.141 1.00 0.00 ATOM 189 CB ASP 25 18.271 15.675 29.207 1.00 0.00 ATOM 190 CG ASP 25 18.567 16.279 30.566 1.00 0.00 ATOM 191 OD1 ASP 25 19.364 17.238 30.629 1.00 0.00 ATOM 192 OD2 ASP 25 18.003 15.792 31.568 1.00 0.00 ATOM 193 O ASP 25 18.664 15.082 26.561 1.00 0.00 ATOM 194 C ASP 25 17.823 15.928 26.865 1.00 0.00 ATOM 195 N GLU 26 16.806 16.257 26.072 1.00 0.00 ATOM 196 CA GLU 26 16.580 15.625 24.787 1.00 0.00 ATOM 197 CB GLU 26 15.207 14.956 24.697 1.00 0.00 ATOM 198 CG GLU 26 15.039 13.759 25.620 1.00 0.00 ATOM 199 CD GLU 26 13.693 13.082 25.455 1.00 0.00 ATOM 200 OE1 GLU 26 12.914 13.513 24.579 1.00 0.00 ATOM 201 OE2 GLU 26 13.417 12.119 26.201 1.00 0.00 ATOM 202 O GLU 26 15.892 17.525 23.552 1.00 0.00 ATOM 203 C GLU 26 16.656 16.548 23.620 1.00 0.00 ATOM 204 N LEU 27 17.549 16.251 22.656 1.00 0.00 ATOM 205 CA LEU 27 17.858 17.191 21.565 1.00 0.00 ATOM 206 CB LEU 27 19.307 17.670 21.669 1.00 0.00 ATOM 207 CG LEU 27 19.679 18.439 22.938 1.00 0.00 ATOM 208 CD1 LEU 27 21.177 18.698 22.992 1.00 0.00 ATOM 209 CD2 LEU 27 18.962 19.780 22.983 1.00 0.00 ATOM 210 O LEU 27 17.760 15.271 20.117 1.00 0.00 ATOM 211 C LEU 27 17.659 16.500 20.222 1.00 0.00 ATOM 212 N ILE 28 17.237 17.271 19.224 1.00 0.00 ATOM 213 CA ILE 28 17.006 16.709 17.902 1.00 0.00 ATOM 214 CB ILE 28 15.542 16.264 17.725 1.00 0.00 ATOM 215 CG1 ILE 28 15.365 15.530 16.395 1.00 0.00 ATOM 216 CG2 ILE 28 14.614 17.469 17.737 1.00 0.00 ATOM 217 CD1 ILE 28 14.050 14.792 16.275 1.00 0.00 ATOM 218 O ILE 28 17.037 18.879 16.859 1.00 0.00 ATOM 219 C ILE 28 17.291 17.676 16.755 1.00 0.00 ATOM 220 N CYS 29 17.840 17.131 15.669 1.00 0.00 ATOM 221 CA CYS 29 18.170 17.904 14.473 1.00 0.00 ATOM 222 CB CYS 29 19.405 17.323 13.782 1.00 0.00 ATOM 223 SG CYS 29 19.909 18.205 12.287 1.00 0.00 ATOM 224 O CYS 29 16.614 16.800 13.007 1.00 0.00 ATOM 225 C CYS 29 16.992 17.867 13.497 1.00 0.00 ATOM 226 N LYS 30 16.459 19.040 13.172 1.00 0.00 ATOM 227 CA LYS 30 15.330 19.148 12.253 1.00 0.00 ATOM 228 CB LYS 30 15.160 20.803 12.008 1.00 0.00 ATOM 229 CG LYS 30 13.783 21.436 11.981 1.00 0.00 ATOM 230 CD LYS 30 13.737 22.629 11.072 1.00 0.00 ATOM 231 CE LYS 30 12.330 23.217 11.049 1.00 0.00 ATOM 232 NZ LYS 30 11.737 23.349 12.423 1.00 0.00 ATOM 233 O LYS 30 14.921 18.156 10.101 1.00 0.00 ATOM 234 C LYS 30 15.733 18.711 10.851 1.00 0.00 ATOM 235 N GLY 31 17.018 18.872 10.547 1.00 0.00 ATOM 236 CA GLY 31 17.569 18.521 9.246 1.00 0.00 ATOM 237 O GLY 31 16.947 16.489 8.137 1.00 0.00 ATOM 238 C GLY 31 17.659 17.017 8.992 1.00 0.00 ATOM 239 N ASP 32 18.478 16.315 9.774 1.00 0.00 ATOM 240 CA ASP 32 18.632 14.878 9.576 1.00 0.00 ATOM 241 CB ASP 32 20.097 14.469 9.734 1.00 0.00 ATOM 242 CG ASP 32 20.972 14.987 8.609 1.00 0.00 ATOM 243 OD1 ASP 32 20.420 15.357 7.551 1.00 0.00 ATOM 244 OD2 ASP 32 22.207 15.022 8.784 1.00 0.00 ATOM 245 O ASP 32 17.965 12.828 10.607 1.00 0.00 ATOM 246 C ASP 32 17.797 14.044 10.583 1.00 0.00 ATOM 247 N ARG 33 16.969 14.630 11.412 1.00 0.00 ATOM 248 CA ARG 33 16.188 13.910 12.429 1.00 0.00 ATOM 249 CB ARG 33 15.235 12.919 11.759 1.00 0.00 ATOM 250 CG ARG 33 14.319 13.543 10.719 1.00 0.00 ATOM 251 CD ARG 33 13.284 12.547 10.225 1.00 0.00 ATOM 252 NE ARG 33 13.897 11.307 9.757 1.00 0.00 ATOM 253 CZ ARG 33 14.363 11.121 8.525 1.00 0.00 ATOM 254 NH1 ARG 33 14.905 9.960 8.189 1.00 0.00 ATOM 255 NH2 ARG 33 14.286 12.101 7.634 1.00 0.00 ATOM 256 O ARG 33 16.418 12.135 14.019 1.00 0.00 ATOM 257 C ARG 33 16.954 13.095 13.466 1.00 0.00 ATOM 258 N LEU 34 18.264 13.508 13.680 1.00 0.00 ATOM 259 CA LEU 34 19.047 12.785 14.678 1.00 0.00 ATOM 260 CB LEU 34 20.514 13.082 14.446 1.00 0.00 ATOM 261 CG LEU 34 21.396 12.158 15.285 1.00 0.00 ATOM 262 CD1 LEU 34 21.225 10.758 14.826 1.00 0.00 ATOM 263 CD2 LEU 34 22.830 12.558 15.124 1.00 0.00 ATOM 264 O LEU 34 18.491 14.378 16.363 1.00 0.00 ATOM 265 C LEU 34 18.589 13.188 16.071 1.00 0.00 ATOM 266 N ALA 35 18.084 12.218 16.839 1.00 0.00 ATOM 267 CA ALA 35 17.598 12.485 18.182 1.00 0.00 ATOM 268 CB ALA 35 16.178 11.938 18.337 1.00 0.00 ATOM 269 O ALA 35 18.877 10.694 19.138 1.00 0.00 ATOM 270 C ALA 35 18.590 11.889 19.182 1.00 0.00 ATOM 271 N PHE 36 19.052 12.701 20.128 1.00 0.00 ATOM 272 CA PHE 36 20.041 12.222 21.089 1.00 0.00 ATOM 273 CB PHE 36 21.425 12.806 20.777 1.00 0.00 ATOM 274 CG PHE 36 22.076 12.271 19.518 1.00 0.00 ATOM 275 CD1 PHE 36 23.014 13.043 18.857 1.00 0.00 ATOM 276 CD2 PHE 36 21.801 11.005 19.028 1.00 0.00 ATOM 277 CE1 PHE 36 23.656 12.572 17.711 1.00 0.00 ATOM 278 CE2 PHE 36 22.446 10.533 17.878 1.00 0.00 ATOM 279 CZ PHE 36 23.363 11.325 17.228 1.00 0.00 ATOM 280 O PHE 36 19.073 13.682 22.729 1.00 0.00 ATOM 281 C PHE 36 19.906 12.808 22.491 1.00 0.00 ATOM 282 N PRO 37 20.507 11.900 23.387 1.00 0.00 ATOM 283 CA PRO 37 20.455 12.418 24.747 1.00 0.00 ATOM 284 CB PRO 37 20.451 11.154 25.600 1.00 0.00 ATOM 285 CG PRO 37 21.178 10.163 24.812 1.00 0.00 ATOM 286 CD PRO 37 20.773 10.445 23.397 1.00 0.00 ATOM 287 O PRO 37 22.811 12.919 24.602 1.00 0.00 ATOM 288 C PRO 37 21.710 13.238 25.061 1.00 0.00 ATOM 289 N ILE 38 21.462 14.304 25.926 1.00 0.00 ATOM 290 CA ILE 38 22.563 15.154 26.336 1.00 0.00 ATOM 291 CB ILE 38 22.940 16.161 25.234 1.00 0.00 ATOM 292 CG1 ILE 38 21.756 17.078 24.923 1.00 0.00 ATOM 293 CG2 ILE 38 23.332 15.432 23.958 1.00 0.00 ATOM 294 CD1 ILE 38 22.103 18.235 24.011 1.00 0.00 ATOM 295 O ILE 38 21.275 15.492 28.312 1.00 0.00 ATOM 296 C ILE 38 22.162 15.924 27.578 1.00 0.00 ATOM 297 N LYS 39 22.778 17.125 28.045 1.00 0.00 ATOM 298 CA LYS 39 22.453 17.956 29.199 1.00 0.00 ATOM 299 CB LYS 39 23.228 17.489 30.432 1.00 0.00 ATOM 300 CG LYS 39 22.843 18.208 31.715 1.00 0.00 ATOM 301 CD LYS 39 23.624 17.670 32.903 1.00 0.00 ATOM 302 CE LYS 39 23.169 18.317 34.201 1.00 0.00 ATOM 303 NZ LYS 39 23.954 17.831 35.370 1.00 0.00 ATOM 304 O LYS 39 23.887 19.706 28.306 1.00 0.00 ATOM 305 C LYS 39 22.833 19.395 28.900 1.00 0.00 ATOM 306 N ASP 40 21.887 20.273 29.232 1.00 0.00 ATOM 307 CA ASP 40 22.047 21.708 28.985 1.00 0.00 ATOM 308 CB ASP 40 23.269 22.257 29.724 1.00 0.00 ATOM 309 CG ASP 40 23.120 22.181 31.231 1.00 0.00 ATOM 310 OD1 ASP 40 22.087 22.650 31.751 1.00 0.00 ATOM 311 OD2 ASP 40 24.038 21.650 31.893 1.00 0.00 ATOM 312 O ASP 40 22.877 22.943 27.065 1.00 0.00 ATOM 313 C ASP 40 22.231 21.978 27.486 1.00 0.00 ATOM 314 N GLY 41 21.677 21.142 26.613 1.00 0.00 ATOM 315 CA GLY 41 21.758 21.290 25.188 1.00 0.00 ATOM 316 O GLY 41 23.156 20.825 23.330 1.00 0.00 ATOM 317 C GLY 41 23.037 20.783 24.565 1.00 0.00 ATOM 318 N ILE 42 23.962 20.218 25.346 1.00 0.00 ATOM 319 CA ILE 42 25.246 19.743 24.853 1.00 0.00 ATOM 320 CB ILE 42 26.387 20.651 25.285 1.00 0.00 ATOM 321 CG1 ILE 42 26.558 20.725 26.816 1.00 0.00 ATOM 322 CG2 ILE 42 26.216 22.034 24.669 1.00 0.00 ATOM 323 CD1 ILE 42 27.718 21.497 27.314 1.00 0.00 ATOM 324 O ILE 42 24.952 17.918 26.397 1.00 0.00 ATOM 325 C ILE 42 25.518 18.342 25.367 1.00 0.00 ATOM 326 N PRO 43 26.433 17.597 24.737 1.00 0.00 ATOM 327 CA PRO 43 26.795 16.236 25.139 1.00 0.00 ATOM 328 CB PRO 43 27.427 15.633 23.883 1.00 0.00 ATOM 329 CG PRO 43 27.995 16.803 23.152 1.00 0.00 ATOM 330 CD PRO 43 27.072 17.956 23.430 1.00 0.00 ATOM 331 O PRO 43 28.992 16.288 26.090 1.00 0.00 ATOM 332 C PRO 43 27.777 16.235 26.298 1.00 0.00 ATOM 333 N MET 44 27.141 16.242 27.551 1.00 0.00 ATOM 334 CA MET 44 27.937 16.221 28.770 1.00 0.00 ATOM 335 CB MET 44 27.472 17.315 29.734 1.00 0.00 ATOM 336 CG MET 44 27.704 18.728 29.225 1.00 0.00 ATOM 337 SD MET 44 29.453 19.140 29.089 1.00 0.00 ATOM 338 CE MET 44 29.905 19.278 30.816 1.00 0.00 ATOM 339 O MET 44 28.626 14.715 30.464 1.00 0.00 ATOM 340 C MET 44 27.975 14.856 29.421 1.00 0.00 ATOM 341 N MET 45 27.321 13.869 28.900 1.00 0.00 ATOM 342 CA MET 45 27.304 12.549 29.535 1.00 0.00 ATOM 343 CB MET 45 25.855 12.074 29.661 1.00 0.00 ATOM 344 CG MET 45 25.699 10.729 30.349 1.00 0.00 ATOM 345 SD MET 45 23.975 10.224 30.509 1.00 0.00 ATOM 346 CE MET 45 23.409 11.355 31.776 1.00 0.00 ATOM 347 O MET 45 27.942 11.622 27.420 1.00 0.00 ATOM 348 C MET 45 28.141 11.663 28.634 1.00 0.00 ATOM 349 N LEU 46 29.023 10.858 29.249 1.00 0.00 ATOM 350 CA LEU 46 29.887 9.961 28.493 1.00 0.00 ATOM 351 CB LEU 46 30.850 9.241 29.438 1.00 0.00 ATOM 352 CG LEU 46 31.799 8.227 28.796 1.00 0.00 ATOM 353 CD1 LEU 46 32.714 8.909 27.790 1.00 0.00 ATOM 354 CD2 LEU 46 32.668 7.560 29.853 1.00 0.00 ATOM 355 O LEU 46 29.368 8.672 26.546 1.00 0.00 ATOM 356 C LEU 46 29.136 8.851 27.723 1.00 0.00 ATOM 357 N GLU 47 28.252 8.142 28.399 1.00 0.00 ATOM 358 CA GLU 47 27.468 7.092 27.722 1.00 0.00 ATOM 359 CB GLU 47 26.502 6.435 28.730 1.00 0.00 ATOM 360 CG GLU 47 27.092 5.241 29.478 1.00 0.00 ATOM 361 CD GLU 47 26.351 4.929 30.773 1.00 0.00 ATOM 362 OE1 GLU 47 26.799 4.023 31.512 1.00 0.00 ATOM 363 OE2 GLU 47 25.321 5.588 31.051 1.00 0.00 ATOM 364 O GLU 47 26.588 7.127 25.495 1.00 0.00 ATOM 365 C GLU 47 26.621 7.676 26.590 1.00 0.00 ATOM 366 N SER 48 25.990 8.791 26.870 1.00 0.00 ATOM 367 CA SER 48 25.147 9.444 25.869 1.00 0.00 ATOM 368 CB SER 48 24.382 10.635 26.496 1.00 0.00 ATOM 369 OG SER 48 25.242 11.724 26.792 1.00 0.00 ATOM 370 O SER 48 25.466 9.895 23.529 1.00 0.00 ATOM 371 C SER 48 25.957 9.926 24.659 1.00 0.00 ATOM 372 N GLU 49 27.212 10.398 24.865 1.00 0.00 ATOM 373 CA GLU 49 28.057 10.859 23.763 1.00 0.00 ATOM 374 CB GLU 49 29.353 11.397 24.372 1.00 0.00 ATOM 375 CG GLU 49 29.191 12.717 25.109 1.00 0.00 ATOM 376 CD GLU 49 30.465 13.157 25.802 1.00 0.00 ATOM 377 OE1 GLU 49 31.453 12.395 25.769 1.00 0.00 ATOM 378 OE2 GLU 49 30.474 14.265 26.381 1.00 0.00 ATOM 379 O GLU 49 28.425 9.910 21.592 1.00 0.00 ATOM 380 C GLU 49 28.361 9.711 22.803 1.00 0.00 ATOM 381 N ALA 50 28.614 8.503 23.341 1.00 0.00 ATOM 382 CA ALA 50 28.894 7.338 22.510 1.00 0.00 ATOM 383 CB ALA 50 29.212 6.138 23.394 1.00 0.00 ATOM 384 O ALA 50 27.767 6.855 20.421 1.00 0.00 ATOM 385 C ALA 50 27.669 7.053 21.634 1.00 0.00 ATOM 386 N ARG 51 26.505 6.994 22.242 1.00 0.00 ATOM 387 CA ARG 51 25.269 6.796 21.484 1.00 0.00 ATOM 388 CB ARG 51 24.088 6.638 22.492 1.00 0.00 ATOM 389 CG ARG 51 24.232 5.508 23.490 1.00 0.00 ATOM 390 CD ARG 51 24.175 4.146 22.820 1.00 0.00 ATOM 391 NE ARG 51 24.387 3.078 23.794 1.00 0.00 ATOM 392 CZ ARG 51 23.538 2.778 24.771 1.00 0.00 ATOM 393 NH1 ARG 51 23.818 1.795 25.617 1.00 0.00 ATOM 394 NH2 ARG 51 22.401 3.450 24.895 1.00 0.00 ATOM 395 O ARG 51 24.600 7.712 19.365 1.00 0.00 ATOM 396 C ARG 51 25.043 7.939 20.489 1.00 0.00 ATOM 397 N GLU 52 25.377 9.159 20.889 1.00 0.00 ATOM 398 CA GLU 52 25.208 10.314 20.008 1.00 0.00 ATOM 399 CB GLU 52 26.184 11.488 20.613 1.00 0.00 ATOM 400 CG GLU 52 25.891 12.924 20.170 1.00 0.00 ATOM 401 CD GLU 52 26.928 13.855 20.784 1.00 0.00 ATOM 402 OE1 GLU 52 28.143 13.557 20.733 1.00 0.00 ATOM 403 OE2 GLU 52 26.482 14.888 21.333 1.00 0.00 ATOM 404 O GLU 52 25.808 10.542 17.689 1.00 0.00 ATOM 405 C GLU 52 26.161 10.189 18.816 1.00 0.00 ATOM 406 N LEU 53 27.388 9.744 19.079 1.00 0.00 ATOM 407 CA LEU 53 28.371 9.560 18.015 1.00 0.00 ATOM 408 CB LEU 53 29.727 9.158 18.600 1.00 0.00 ATOM 409 CG LEU 53 30.461 10.229 19.410 1.00 0.00 ATOM 410 CD1 LEU 53 31.703 9.649 20.068 1.00 0.00 ATOM 411 CD2 LEU 53 30.891 11.380 18.513 1.00 0.00 ATOM 412 O LEU 53 28.340 8.553 15.844 1.00 0.00 ATOM 413 C LEU 53 27.980 8.478 17.017 1.00 0.00 ATOM 414 N ALA 54 27.266 7.417 17.584 1.00 0.00 ATOM 415 CA ALA 54 26.821 6.317 16.730 1.00 0.00 ATOM 416 CB ALA 54 26.179 5.193 17.575 1.00 0.00 ATOM 417 O ALA 54 25.001 7.752 16.087 1.00 0.00 ATOM 418 C ALA 54 25.788 6.867 15.748 1.00 0.00 ATOM 419 N PRO 55 25.812 6.386 14.501 1.00 0.00 ATOM 420 CA PRO 55 24.865 6.897 13.515 1.00 0.00 ATOM 421 CB PRO 55 25.494 6.455 12.195 1.00 0.00 ATOM 422 CG PRO 55 26.154 5.161 12.550 1.00 0.00 ATOM 423 CD PRO 55 26.737 5.397 13.926 1.00 0.00 ATOM 424 O PRO 55 23.187 5.385 14.293 1.00 0.00 ATOM 425 C PRO 55 23.455 6.388 13.600 1.00 0.00 ATOM 426 N GLU 56 22.542 7.099 12.922 1.00 0.00 ATOM 427 CA GLU 56 21.137 6.705 12.872 1.00 0.00 ATOM 428 CB GLU 56 20.358 7.614 11.918 1.00 0.00 ATOM 429 CG GLU 56 18.876 7.290 11.826 1.00 0.00 ATOM 430 CD GLU 56 18.131 8.237 10.905 1.00 0.00 ATOM 431 OE1 GLU 56 18.767 9.167 10.367 1.00 0.00 ATOM 432 OE2 GLU 56 16.910 8.048 10.720 1.00 0.00 ATOM 433 O GLU 56 20.199 4.492 12.926 1.00 0.00 ATOM 434 C GLU 56 20.984 5.267 12.377 1.00 0.00 ATOM 435 N GLU 57 21.697 4.969 11.351 1.00 0.00 ATOM 436 CA GLU 57 21.626 3.631 10.780 1.00 0.00 ATOM 437 CB GLU 57 22.401 3.554 9.463 1.00 0.00 ATOM 438 CG GLU 57 21.756 4.316 8.317 1.00 0.00 ATOM 439 CD GLU 57 22.612 4.320 7.065 1.00 0.00 ATOM 440 OE1 GLU 57 23.742 3.789 7.115 1.00 0.00 ATOM 441 OE2 GLU 57 22.153 4.854 6.034 1.00 0.00 ATOM 442 O GLU 57 21.698 1.462 11.781 1.00 0.00 ATOM 443 C GLU 57 22.187 2.593 11.731 1.00 0.00 ATOM 444 N GLU 58 23.253 2.946 12.452 1.00 0.00 ATOM 445 CA GLU 58 23.835 2.002 13.408 1.00 0.00 ATOM 446 CB GLU 58 25.172 2.449 13.923 1.00 0.00 ATOM 447 CG GLU 58 25.756 1.588 15.021 1.00 0.00 ATOM 448 CD GLU 58 26.161 0.190 14.653 1.00 0.00 ATOM 449 OE1 GLU 58 26.511 -0.069 13.475 1.00 0.00 ATOM 450 OE2 GLU 58 26.144 -0.720 15.522 1.00 0.00 ATOM 451 O GLU 58 22.638 0.549 14.898 1.00 0.00 ATOM 452 C GLU 58 22.812 1.702 14.497 1.00 0.00 ATOM 453 N VAL 59 22.137 2.744 14.964 1.00 0.00 ATOM 454 CA VAL 59 21.128 2.598 16.008 1.00 0.00 ATOM 455 CB VAL 59 21.694 2.956 17.394 1.00 0.00 ATOM 456 CG1 VAL 59 22.813 1.998 17.777 1.00 0.00 ATOM 457 CG2 VAL 59 22.253 4.371 17.392 1.00 0.00 ATOM 458 O VAL 59 20.171 4.667 15.378 1.00 0.00 ATOM 459 C VAL 59 19.975 3.496 15.734 1.00 0.00 ATOM 460 N LYS 60 18.696 2.990 15.955 1.00 0.00 ATOM 461 CA LYS 60 17.532 3.849 15.828 1.00 0.00 ATOM 462 CB LYS 60 16.265 3.010 15.639 1.00 0.00 ATOM 463 CG LYS 60 16.217 2.247 14.326 1.00 0.00 ATOM 464 CD LYS 60 14.953 1.407 14.222 1.00 0.00 ATOM 465 CE LYS 60 14.923 0.613 12.928 1.00 0.00 ATOM 466 NZ LYS 60 13.693 -0.218 12.813 1.00 0.00 ATOM 467 O LYS 60 17.701 4.231 18.190 1.00 0.00 ATOM 468 C LYS 60 17.391 4.690 17.091 1.00 0.00 ATOM 469 N LEU 61 16.930 5.881 16.878 1.00 0.00 ATOM 470 CA LEU 61 16.797 6.815 17.988 1.00 0.00 ATOM 471 CB LEU 61 16.481 8.183 17.457 1.00 0.00 ATOM 472 CG LEU 61 17.399 8.824 16.406 1.00 0.00 ATOM 473 CD1 LEU 61 16.877 10.167 15.989 1.00 0.00 ATOM 474 CD2 LEU 61 18.823 8.899 16.901 1.00 0.00 ATOM 475 O LEU 61 15.937 6.560 20.221 1.00 0.00 ATOM 476 C LEU 61 15.800 6.292 19.024 1.00 0.00 ATOM 477 N GLU 62 14.738 5.647 18.553 1.00 0.00 ATOM 478 CA GLU 62 13.734 5.098 19.459 1.00 0.00 ATOM 479 CB GLU 62 12.649 4.361 18.673 1.00 0.00 ATOM 480 CG GLU 62 11.731 5.273 17.876 1.00 0.00 ATOM 481 CD GLU 62 10.749 4.503 17.014 1.00 0.00 ATOM 482 OE1 GLU 62 10.836 3.258 16.983 1.00 0.00 ATOM 483 OE2 GLU 62 9.894 5.145 16.370 1.00 0.00 ATOM 484 O GLU 62 13.912 4.011 21.614 1.00 0.00 ATOM 485 C GLU 62 14.349 4.105 20.460 1.00 0.00 ATOM 486 N HIS 63 15.384 3.317 19.951 1.00 0.00 ATOM 487 CA HIS 63 16.042 2.357 20.818 1.00 0.00 ATOM 488 CB HIS 63 17.151 1.637 20.046 1.00 0.00 ATOM 489 CG HIS 63 16.644 0.707 18.987 1.00 0.00 ATOM 490 CD2 HIS 63 15.357 0.113 18.656 1.00 0.00 ATOM 491 ND1 HIS 63 17.456 0.188 18.002 1.00 0.00 ATOM 492 CE1 HIS 63 16.723 -0.608 17.205 1.00 0.00 ATOM 493 NE2 HIS 63 15.462 -0.657 17.590 1.00 0.00 ATOM 494 O HIS 63 16.784 2.474 23.102 1.00 0.00 ATOM 495 C HIS 63 16.654 3.061 22.026 1.00 0.00 ATOM 496 N HIS 64 17.017 4.324 21.839 1.00 0.00 ATOM 497 CA HIS 64 17.606 5.135 22.896 1.00 0.00 ATOM 498 CB HIS 64 18.640 6.052 22.279 1.00 0.00 ATOM 499 CG HIS 64 19.713 5.278 21.606 1.00 0.00 ATOM 500 CD2 HIS 64 20.690 4.499 22.118 1.00 0.00 ATOM 501 ND1 HIS 64 19.757 5.106 20.242 1.00 0.00 ATOM 502 CE1 HIS 64 20.762 4.309 19.937 1.00 0.00 ATOM 503 NE2 HIS 64 21.343 3.928 21.058 1.00 0.00 ATOM 504 O HIS 64 16.895 6.970 24.286 1.00 0.00 ATOM 505 C HIS 64 16.560 6.018 23.581 1.00 0.00 ATOM 506 N HIS 65 15.290 5.676 23.384 1.00 0.00 ATOM 507 CA HIS 65 14.175 6.408 23.977 1.00 0.00 ATOM 508 CB HIS 65 14.393 6.588 25.482 1.00 0.00 ATOM 509 CG HIS 65 14.598 5.302 26.221 1.00 0.00 ATOM 510 CD2 HIS 65 15.733 4.625 26.831 1.00 0.00 ATOM 511 ND1 HIS 65 13.571 4.421 26.477 1.00 0.00 ATOM 512 CE1 HIS 65 14.060 3.366 27.154 1.00 0.00 ATOM 513 NE2 HIS 65 15.356 3.481 27.368 1.00 0.00 ATOM 514 O HIS 65 13.386 8.668 24.120 1.00 0.00 ATOM 515 C HIS 65 13.934 7.811 23.425 1.00 0.00 ATOM 516 N HIS 66 14.411 8.037 22.134 1.00 0.00 ATOM 517 CA HIS 66 14.298 9.371 21.549 1.00 0.00 ATOM 518 CB HIS 66 15.739 9.921 21.292 1.00 0.00 ATOM 519 CG HIS 66 16.647 9.879 22.463 1.00 0.00 ATOM 520 CD2 HIS 66 17.661 9.039 22.783 1.00 0.00 ATOM 521 ND1 HIS 66 16.509 10.747 23.526 1.00 0.00 ATOM 522 CE1 HIS 66 17.424 10.460 24.436 1.00 0.00 ATOM 523 NE2 HIS 66 18.136 9.430 24.007 1.00 0.00 ATOM 524 O HIS 66 13.381 9.170 19.330 1.00 0.00 ATOM 525 C HIS 66 13.169 9.402 20.522 1.00 0.00 ATOM 526 N HIS 67 11.958 9.650 21.027 1.00 0.00 ATOM 527 CA HIS 67 10.747 9.692 20.212 1.00 0.00 ATOM 528 CB HIS 67 9.525 9.984 21.084 1.00 0.00 ATOM 529 CG HIS 67 8.238 10.044 20.322 1.00 0.00 ATOM 530 CD2 HIS 67 7.318 11.097 19.918 1.00 0.00 ATOM 531 ND1 HIS 67 7.630 8.924 19.800 1.00 0.00 ATOM 532 CE1 HIS 67 6.498 9.291 19.173 1.00 0.00 ATOM 533 NE2 HIS 67 6.305 10.594 19.240 1.00 0.00 ATOM 534 O HIS 67 10.170 10.543 18.047 1.00 0.00 ATOM 535 C HIS 67 10.746 10.753 19.115 1.00 0.00 ATOM 536 N HIS 68 11.330 11.911 19.385 1.00 0.00 ATOM 537 CA HIS 68 11.373 12.984 18.390 1.00 0.00 ATOM 538 CB HIS 68 11.261 14.346 19.041 1.00 0.00 ATOM 539 CG HIS 68 9.990 14.524 19.810 1.00 0.00 ATOM 540 CD2 HIS 68 9.736 14.473 21.139 1.00 0.00 ATOM 541 ND1 HIS 68 8.776 14.747 19.196 1.00 0.00 ATOM 542 CE1 HIS 68 7.833 14.845 20.115 1.00 0.00 ATOM 543 NE2 HIS 68 8.389 14.679 21.302 1.00 0.00 ATOM 544 O HIS 68 13.451 11.988 17.810 1.00 0.00 ATOM 545 C HIS 68 12.650 12.904 17.574 1.00 0.00 TER END