PFRMAT TS TARGET T0366 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 New this year, we are also occasionally using ProteinShop to METHOD manipulate proteins by hand, to produce starting points for undertaker METHOD optimization. We expect this to be most useful in new-fold all-alpha METHOD proteins, where undertaker often gets trapped in poor local minima by METHOD extending helices too far. 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 We had excellent fold recognition hits to PDZ domains, including 2fneA METHOD as our top hit. Since this was also BLAST's top hit, with an E-value METHOD of 2.2e-20, we are quite confident of the fold recognition. METHOD METHOD The guts of the fold remained essentially unchanged during our METHOD optimization, so we are mainly sampling minor variations on the METHOD termini and the small loops. METHOD METHOD We tried making dimers with 1tp5 and 1g9o as templates for the METHOD dimerization, and optimized the monomers in the dimeric context. METHOD The try3-opt2 monomer that we started with had some conflicts in the METHOD termini when superimposed on the 1g9o dimer, so ProteinShop was used METHOD to move the termini out of the dimerization interface. METHOD METHOD We do not believe that the dimerization in the crystal is biologically METHOD meaningful, and we did not see much signal for it in the multiple METHOD alignments or monomer models. Because there was not much signal to METHOD work from, we did not spend a lot of time trying to optimize the dimers. METHOD METHOD Model 1 is try3-opt2, our best-scoring monomer, the result of two METHOD rounds of polishing the automatic with undertaker. METHOD METHOD Model 2 is try4-opt2.gromacs0.repack-nonPC, the monomer that rosetta METHOD liked best of those it repacked sidechains for. It was optimized by METHOD undertaker from try2-opt2.gromacs0.repack-nonPC, then reoptimized with METHOD gromacs and with sidechains repacked by rosetta. METHOD METHOD Model 3 is chain A of dimer/try5-opt2, a dimer based on the monomer METHOD try3-opt2 superimposed on the 1g9o dimer, then reoptimized by METHOD undertaker in the dimer context. METHOD METHOD Model 4 is chain A of dimer/try2-opt2, a dimer based on the monomer METHOD try3-opt2 superimposed on the 1tp5 dimer, then reoptimized by METHOD undertaker in the dimer context. METHOD METHOD Model 5 is sidechain replacement by SCWRL on an alignment to 2fneA. REMARK 6 REMARK 6 T0366 model 3 Sat Jul 29 16:23:12 2006 MODEL 3 PARENT 2fne_A 2fe5_A 1tp5_A 1g9o_A 2fcf_A REMARK 7 REMARK 7 ALLPARENTS 2fne_A 2fe5_A 1tp5_A 1g9o_A 2fcf_A 1qav_A 2h2b_A REMARK 7 ALLPARENTS 1n7e_A 1q3o_A 1ihj_A 2h3l_A 1mfg_A 1wf7_A 1n7f_A REMARK 7 ALLPARENTS 2f0a_A 1kwa_A 1nf3_C 1qau_A 2f5y_A 1r6j_A 1be9_A REMARK 7 ALLPARENTS 1l6o_A ATOM 1 N THR 1 13.879 -3.587 -6.400 1.00 0.00 ATOM 2 CA THR 1 14.733 -3.309 -7.592 1.00 0.00 ATOM 3 CB THR 1 16.184 -3.793 -7.379 1.00 0.00 ATOM 4 CG2 THR 1 16.788 -3.157 -6.136 1.00 0.00 ATOM 5 OG1 THR 1 16.198 -5.219 -7.242 1.00 0.00 ATOM 6 O THR 1 13.408 -5.002 -8.679 1.00 0.00 ATOM 7 C THR 1 14.176 -4.039 -8.806 1.00 0.00 ATOM 8 N GLU 2 14.569 -3.599 -10.010 1.00 0.00 ATOM 9 CA GLU 2 14.130 -4.239 -11.240 1.00 0.00 ATOM 10 CB GLU 2 14.722 -3.528 -12.470 1.00 0.00 ATOM 11 CG GLU 2 16.221 -3.182 -12.409 1.00 0.00 ATOM 12 CD GLU 2 16.523 -1.877 -11.642 1.00 0.00 ATOM 13 OE1 GLU 2 15.782 -1.551 -10.691 1.00 0.00 ATOM 14 OE2 GLU 2 17.520 -1.186 -11.985 1.00 0.00 ATOM 15 O GLU 2 13.986 -6.555 -11.862 1.00 0.00 ATOM 16 C GLU 2 14.621 -5.686 -11.257 1.00 0.00 ATOM 17 N ASN 3 15.732 -5.925 -10.582 1.00 0.00 ATOM 18 CA ASN 3 16.284 -7.273 -10.529 1.00 0.00 ATOM 19 CB ASN 3 17.572 -7.411 -9.856 1.00 0.00 ATOM 20 CG ASN 3 18.689 -6.779 -10.689 1.00 0.00 ATOM 21 ND2 ASN 3 19.751 -6.348 -10.027 1.00 0.00 ATOM 22 OD1 ASN 3 18.587 -6.687 -11.910 1.00 0.00 ATOM 23 O ASN 3 14.876 -9.198 -10.236 1.00 0.00 ATOM 24 C ASN 3 15.264 -8.136 -9.781 1.00 0.00 ATOM 25 N LEU 4 14.816 -7.672 -8.616 1.00 0.00 ATOM 26 CA LEU 4 14.001 -8.525 -7.793 1.00 0.00 ATOM 27 CB LEU 4 13.854 -7.929 -6.411 1.00 0.00 ATOM 28 CG LEU 4 15.117 -7.881 -5.581 1.00 0.00 ATOM 29 CD1 LEU 4 14.868 -7.195 -4.286 1.00 0.00 ATOM 30 CD2 LEU 4 15.727 -9.223 -5.340 1.00 0.00 ATOM 31 O LEU 4 12.010 -9.756 -8.152 1.00 0.00 ATOM 32 C LEU 4 12.618 -8.739 -8.377 1.00 0.00 ATOM 33 N TYR 5 12.140 -7.766 -9.152 1.00 0.00 ATOM 34 CA TYR 5 10.769 -7.816 -9.615 1.00 0.00 ATOM 35 CB TYR 5 10.483 -6.651 -10.569 1.00 0.00 ATOM 36 CG TYR 5 9.134 -6.709 -11.265 1.00 0.00 ATOM 37 CD1 TYR 5 9.034 -7.088 -12.602 1.00 0.00 ATOM 38 CD2 TYR 5 7.960 -6.376 -10.586 1.00 0.00 ATOM 39 CE1 TYR 5 7.796 -7.131 -13.254 1.00 0.00 ATOM 40 CE2 TYR 5 6.714 -6.419 -11.233 1.00 0.00 ATOM 41 CZ TYR 5 6.647 -6.795 -12.561 1.00 0.00 ATOM 42 OH TYR 5 5.428 -6.829 -13.208 1.00 0.00 ATOM 43 O TYR 5 10.966 -9.218 -11.522 1.00 0.00 ATOM 44 C TYR 5 10.418 -9.047 -10.435 1.00 0.00 ATOM 45 N PHE 6 9.596 -9.898 -9.917 1.00 0.00 ATOM 46 CA PHE 6 9.213 -11.148 -10.578 1.00 0.00 ATOM 47 CB PHE 6 9.286 -12.213 -9.493 1.00 0.00 ATOM 48 CG PHE 6 10.694 -12.682 -9.397 1.00 0.00 ATOM 49 CD1 PHE 6 11.408 -12.602 -8.197 1.00 0.00 ATOM 50 CD2 PHE 6 11.325 -13.198 -10.519 1.00 0.00 ATOM 51 CE1 PHE 6 12.724 -13.038 -8.128 1.00 0.00 ATOM 52 CE2 PHE 6 12.686 -13.644 -10.449 1.00 0.00 ATOM 53 CZ PHE 6 13.367 -13.557 -9.242 1.00 0.00 ATOM 54 O PHE 6 6.909 -11.152 -9.974 1.00 0.00 ATOM 55 C PHE 6 7.710 -11.280 -10.897 1.00 0.00 ATOM 56 N GLN 7 7.389 -11.495 -12.193 1.00 0.00 ATOM 57 CA GLN 7 5.984 -11.743 -12.466 1.00 0.00 ATOM 58 CB GLN 7 5.749 -11.921 -13.963 1.00 0.00 ATOM 59 CG GLN 7 6.089 -10.721 -14.819 1.00 0.00 ATOM 60 CD GLN 7 6.234 -11.043 -16.275 1.00 0.00 ATOM 61 OE1 GLN 7 6.542 -12.115 -16.773 1.00 0.00 ATOM 62 NE2 GLN 7 6.042 -9.991 -17.098 1.00 0.00 ATOM 63 O GLN 7 4.414 -12.929 -11.168 1.00 0.00 ATOM 64 C GLN 7 5.511 -12.969 -11.700 1.00 0.00 ATOM 65 N SER 8 6.304 -14.034 -11.693 1.00 0.00 ATOM 66 CA SER 8 5.965 -15.265 -11.021 1.00 0.00 ATOM 67 CB SER 8 7.055 -16.308 -11.202 1.00 0.00 ATOM 68 OG SER 8 7.132 -16.628 -12.577 1.00 0.00 ATOM 69 O SER 8 4.832 -15.602 -8.943 1.00 0.00 ATOM 70 C SER 8 5.743 -15.033 -9.533 1.00 0.00 ATOM 71 N MET 9 6.594 -14.233 -8.895 1.00 0.00 ATOM 72 CA MET 9 6.461 -13.946 -7.459 1.00 0.00 ATOM 73 CB MET 9 7.718 -13.311 -6.940 1.00 0.00 ATOM 74 CG MET 9 8.931 -14.223 -7.021 1.00 0.00 ATOM 75 SD MET 9 8.976 -15.363 -5.645 1.00 0.00 ATOM 76 CE MET 9 9.364 -14.216 -4.280 1.00 0.00 ATOM 77 O MET 9 4.939 -12.846 -5.939 1.00 0.00 ATOM 78 C MET 9 5.246 -13.091 -7.131 1.00 0.00 ATOM 79 N GLY 10 4.744 -12.351 -8.095 1.00 0.00 ATOM 80 CA GLY 10 3.643 -11.418 -7.952 1.00 0.00 ATOM 81 O GLY 10 3.345 -9.321 -6.865 1.00 0.00 ATOM 82 C GLY 10 4.145 -10.075 -7.460 1.00 0.00 ATOM 83 N LEU 11 5.371 -9.727 -7.750 1.00 0.00 ATOM 84 CA LEU 11 5.986 -8.423 -7.442 1.00 0.00 ATOM 85 CB LEU 11 7.482 -8.591 -7.207 1.00 0.00 ATOM 86 CG LEU 11 7.887 -9.200 -5.862 1.00 0.00 ATOM 87 CD1 LEU 11 9.319 -9.690 -5.912 1.00 0.00 ATOM 88 CD2 LEU 11 7.703 -8.147 -4.776 1.00 0.00 ATOM 89 O LEU 11 5.729 -8.044 -9.772 1.00 0.00 ATOM 90 C LEU 11 5.756 -7.550 -8.656 1.00 0.00 ATOM 91 N ARG 12 5.439 -6.290 -8.420 1.00 0.00 ATOM 92 CA ARG 12 5.159 -5.320 -9.473 1.00 0.00 ATOM 93 CB ARG 12 3.716 -4.829 -9.456 1.00 0.00 ATOM 94 CG ARG 12 3.175 -4.696 -10.881 1.00 0.00 ATOM 95 CD ARG 12 2.016 -3.720 -11.033 1.00 0.00 ATOM 96 NE ARG 12 0.781 -4.161 -10.397 1.00 0.00 ATOM 97 CZ ARG 12 0.282 -3.626 -9.287 1.00 0.00 ATOM 98 NH1 ARG 12 0.914 -2.631 -8.690 1.00 0.00 ATOM 99 NH2 ARG 12 -0.860 -4.075 -8.787 1.00 0.00 ATOM 100 O ARG 12 6.254 -3.659 -8.120 1.00 0.00 ATOM 101 C ARG 12 5.960 -4.040 -9.258 1.00 0.00 ATOM 102 N THR 13 6.295 -3.369 -10.353 1.00 0.00 ATOM 103 CA THR 13 7.065 -2.137 -10.284 1.00 0.00 ATOM 104 CB THR 13 8.312 -2.213 -11.185 1.00 0.00 ATOM 105 CG2 THR 13 9.110 -0.922 -11.101 1.00 0.00 ATOM 106 OG1 THR 13 9.144 -3.300 -10.760 1.00 0.00 ATOM 107 O THR 13 5.613 -1.029 -11.839 1.00 0.00 ATOM 108 C THR 13 6.173 -0.985 -10.748 1.00 0.00 ATOM 109 N VAL 14 6.059 0.043 -9.919 1.00 0.00 ATOM 110 CA VAL 14 5.236 1.199 -10.254 1.00 0.00 ATOM 111 CB VAL 14 3.941 1.214 -9.420 1.00 0.00 ATOM 112 CG1 VAL 14 3.093 2.427 -9.771 1.00 0.00 ATOM 113 CG2 VAL 14 3.120 -0.038 -9.688 1.00 0.00 ATOM 114 O VAL 14 6.534 2.687 -8.902 1.00 0.00 ATOM 115 C VAL 14 5.981 2.496 -9.986 1.00 0.00 ATOM 116 N GLU 15 5.978 3.393 -10.963 1.00 0.00 ATOM 117 CA GLU 15 6.642 4.676 -10.790 1.00 0.00 ATOM 118 CB GLU 15 7.371 5.084 -12.075 1.00 0.00 ATOM 119 CG GLU 15 8.080 6.425 -11.985 1.00 0.00 ATOM 120 CD GLU 15 8.778 6.799 -13.278 1.00 0.00 ATOM 121 OE1 GLU 15 8.703 6.012 -14.245 1.00 0.00 ATOM 122 OE2 GLU 15 9.399 7.884 -13.326 1.00 0.00 ATOM 123 O GLU 15 4.567 5.846 -11.117 1.00 0.00 ATOM 124 C GLU 15 5.593 5.724 -10.441 1.00 0.00 ATOM 125 N MET 16 5.802 6.393 -9.314 1.00 0.00 ATOM 126 CA MET 16 4.891 7.432 -8.850 1.00 0.00 ATOM 127 CB MET 16 4.541 7.212 -7.373 1.00 0.00 ATOM 128 CG MET 16 3.837 5.903 -7.070 1.00 0.00 ATOM 129 SD MET 16 3.699 5.591 -5.287 1.00 0.00 ATOM 130 CE MET 16 2.432 6.784 -4.833 1.00 0.00 ATOM 131 O MET 16 6.811 8.908 -8.894 1.00 0.00 ATOM 132 C MET 16 5.605 8.757 -9.126 1.00 0.00 ATOM 133 N LYS 17 4.900 9.722 -9.679 1.00 0.00 ATOM 134 CA LYS 17 5.448 11.036 -9.893 1.00 0.00 ATOM 135 CB LYS 17 5.409 11.395 -11.380 1.00 0.00 ATOM 136 CG LYS 17 6.252 10.487 -12.259 1.00 0.00 ATOM 137 CD LYS 17 6.197 10.922 -13.717 1.00 0.00 ATOM 138 CE LYS 17 7.071 10.038 -14.590 1.00 0.00 ATOM 139 NZ LYS 17 7.127 10.526 -15.996 1.00 0.00 ATOM 140 O LYS 17 3.453 12.304 -9.371 1.00 0.00 ATOM 141 C LYS 17 4.644 12.052 -9.091 1.00 0.00 ATOM 142 N LYS 18 5.404 12.541 -8.026 1.00 0.00 ATOM 143 CA LYS 18 4.759 13.468 -7.116 1.00 0.00 ATOM 144 CB LYS 18 4.757 12.978 -5.665 1.00 0.00 ATOM 145 CG LYS 18 6.141 12.693 -5.105 1.00 0.00 ATOM 146 CD LYS 18 6.066 12.249 -3.653 1.00 0.00 ATOM 147 CE LYS 18 7.449 11.985 -3.084 1.00 0.00 ATOM 148 NZ LYS 18 7.394 11.530 -1.668 1.00 0.00 ATOM 149 O LYS 18 6.640 14.980 -7.095 1.00 0.00 ATOM 150 C LYS 18 5.417 14.827 -6.989 1.00 0.00 ATOM 151 N GLY 19 4.574 15.865 -6.809 1.00 0.00 ATOM 152 CA GLY 19 5.013 17.221 -6.598 1.00 0.00 ATOM 153 O GLY 19 4.346 16.791 -4.334 1.00 0.00 ATOM 154 C GLY 19 4.937 17.551 -5.104 1.00 0.00 ATOM 155 N PRO 20 5.514 18.678 -4.695 1.00 0.00 ATOM 156 CA PRO 20 5.490 19.070 -3.284 1.00 0.00 ATOM 157 CB PRO 20 6.272 20.384 -3.250 1.00 0.00 ATOM 158 CG PRO 20 7.237 20.273 -4.383 1.00 0.00 ATOM 159 CD PRO 20 6.487 19.607 -5.503 1.00 0.00 ATOM 160 O PRO 20 3.817 19.189 -1.571 1.00 0.00 ATOM 161 C PRO 20 4.115 19.426 -2.765 1.00 0.00 ATOM 162 N THR 21 3.224 19.944 -3.578 1.00 0.00 ATOM 163 CA THR 21 1.886 20.293 -3.111 1.00 0.00 ATOM 164 CB THR 21 1.117 21.135 -4.173 1.00 0.00 ATOM 165 CG2 THR 21 1.774 22.509 -4.315 1.00 0.00 ATOM 166 OG1 THR 21 1.034 20.397 -5.350 1.00 0.00 ATOM 167 O THR 21 0.011 19.204 -2.079 1.00 0.00 ATOM 168 C THR 21 1.024 19.077 -2.772 1.00 0.00 ATOM 169 N ASP 22 1.401 17.822 -3.238 1.00 0.00 ATOM 170 CA ASP 22 0.595 16.641 -2.980 1.00 0.00 ATOM 171 CB ASP 22 -0.172 16.185 -4.299 1.00 0.00 ATOM 172 CG ASP 22 0.732 15.641 -5.371 1.00 0.00 ATOM 173 OD1 ASP 22 1.982 15.767 -5.217 1.00 0.00 ATOM 174 OD2 ASP 22 0.256 15.079 -6.411 1.00 0.00 ATOM 175 O ASP 22 0.470 14.633 -1.705 1.00 0.00 ATOM 176 C ASP 22 1.197 15.424 -2.304 1.00 0.00 ATOM 177 N SER 23 2.500 15.219 -2.459 1.00 0.00 ATOM 178 CA SER 23 3.120 14.057 -1.847 1.00 0.00 ATOM 179 CB SER 23 2.589 13.899 -0.384 1.00 0.00 ATOM 180 OG SER 23 3.427 13.038 0.370 1.00 0.00 ATOM 181 O SER 23 2.010 12.728 -3.501 1.00 0.00 ATOM 182 C SER 23 2.675 12.739 -2.461 1.00 0.00 ATOM 183 N LEU 24 3.076 11.634 -1.842 1.00 0.00 ATOM 184 CA LEU 24 2.738 10.298 -2.328 1.00 0.00 ATOM 185 CB LEU 24 3.399 9.226 -1.456 1.00 0.00 ATOM 186 CG LEU 24 4.921 9.110 -1.559 1.00 0.00 ATOM 187 CD1 LEU 24 5.457 8.142 -0.515 1.00 0.00 ATOM 188 CD2 LEU 24 5.330 8.604 -2.931 1.00 0.00 ATOM 189 O LEU 24 0.698 9.479 -3.294 1.00 0.00 ATOM 190 C LEU 24 1.235 10.052 -2.346 1.00 0.00 ATOM 191 N GLY 25 0.549 10.490 -1.299 1.00 0.00 ATOM 192 CA GLY 25 -0.890 10.303 -1.229 1.00 0.00 ATOM 193 O GLY 25 -2.345 8.407 -1.076 1.00 0.00 ATOM 194 C GLY 25 -1.314 8.957 -0.673 1.00 0.00 ATOM 195 N ILE 26 -0.562 8.455 0.304 1.00 0.00 ATOM 196 CA ILE 26 -0.874 7.174 0.929 1.00 0.00 ATOM 197 CB ILE 26 -0.068 6.020 0.280 1.00 0.00 ATOM 198 CG1 ILE 26 1.436 6.280 0.419 1.00 0.00 ATOM 199 CG2 ILE 26 -0.448 5.881 -1.195 1.00 0.00 ATOM 200 CD1 ILE 26 2.298 5.074 0.050 1.00 0.00 ATOM 201 O ILE 26 0.133 7.989 2.951 1.00 0.00 ATOM 202 C ILE 26 -0.599 7.146 2.431 1.00 0.00 ATOM 203 N SER 27 -1.170 6.163 3.102 1.00 0.00 ATOM 204 CA SER 27 -0.989 6.005 4.543 1.00 0.00 ATOM 205 CB SER 27 -2.325 6.116 5.279 1.00 0.00 ATOM 206 OG SER 27 -2.891 7.403 5.125 1.00 0.00 ATOM 207 O SER 27 -0.721 3.728 3.839 1.00 0.00 ATOM 208 C SER 27 -0.403 4.603 4.647 1.00 0.00 ATOM 209 N ILE 28 0.444 4.344 5.648 1.00 0.00 ATOM 210 CA ILE 28 1.061 3.036 5.790 1.00 0.00 ATOM 211 CB ILE 28 2.589 3.078 5.608 1.00 0.00 ATOM 212 CG1 ILE 28 3.220 4.029 6.627 1.00 0.00 ATOM 213 CG2 ILE 28 2.946 3.564 4.211 1.00 0.00 ATOM 214 CD1 ILE 28 4.733 3.980 6.653 1.00 0.00 ATOM 215 O ILE 28 0.323 3.189 8.085 1.00 0.00 ATOM 216 C ILE 28 0.719 2.461 7.161 1.00 0.00 ATOM 217 N ALA 29 0.803 1.137 7.259 1.00 0.00 ATOM 218 CA ALA 29 0.762 0.404 8.519 1.00 0.00 ATOM 219 CB ALA 29 -0.562 -0.285 8.695 1.00 0.00 ATOM 220 O ALA 29 2.372 -0.936 7.332 1.00 0.00 ATOM 221 C ALA 29 1.855 -0.673 8.418 1.00 0.00 ATOM 222 N GLY 30 2.257 -1.203 9.566 1.00 0.00 ATOM 223 CA GLY 30 3.247 -2.321 9.611 1.00 0.00 ATOM 224 O GLY 30 4.753 -0.708 10.604 1.00 0.00 ATOM 225 C GLY 30 4.606 -1.839 10.077 1.00 0.00 ATOM 226 N GLY 31 5.620 -2.674 9.886 1.00 0.00 ATOM 227 CA GLY 31 6.931 -2.325 10.392 1.00 0.00 ATOM 228 O GLY 31 6.577 -4.033 12.028 1.00 0.00 ATOM 229 C GLY 31 7.395 -3.358 11.395 1.00 0.00 ATOM 230 N VAL 32 8.747 -3.541 11.432 1.00 0.00 ATOM 231 CA VAL 32 9.318 -4.383 12.469 1.00 0.00 ATOM 232 CB VAL 32 10.855 -4.396 12.387 1.00 0.00 ATOM 233 CG1 VAL 32 11.443 -5.186 13.546 1.00 0.00 ATOM 234 CG2 VAL 32 11.313 -5.036 11.084 1.00 0.00 ATOM 235 O VAL 32 9.229 -2.702 14.184 1.00 0.00 ATOM 236 C VAL 32 8.972 -3.865 13.867 1.00 0.00 ATOM 237 N GLY 33 8.362 -4.754 14.715 1.00 0.00 ATOM 238 CA GLY 33 7.989 -4.352 16.063 1.00 0.00 ATOM 239 O GLY 33 6.496 -2.804 17.127 1.00 0.00 ATOM 240 C GLY 33 6.755 -3.463 16.108 1.00 0.00 ATOM 241 N SER 34 5.969 -3.463 15.015 1.00 0.00 ATOM 242 CA SER 34 4.707 -2.685 14.916 1.00 0.00 ATOM 243 CB SER 34 4.163 -2.722 13.487 1.00 0.00 ATOM 244 OG SER 34 3.724 -4.025 13.142 1.00 0.00 ATOM 245 O SER 34 3.762 -4.422 16.277 1.00 0.00 ATOM 246 C SER 34 3.644 -3.276 15.843 1.00 0.00 ATOM 247 N PRO 35 2.584 -2.498 16.183 1.00 0.00 ATOM 248 CA PRO 35 1.530 -3.016 17.063 1.00 0.00 ATOM 249 CB PRO 35 0.596 -1.752 17.170 1.00 0.00 ATOM 250 CG PRO 35 1.494 -0.597 16.910 1.00 0.00 ATOM 251 CD PRO 35 2.459 -1.087 15.865 1.00 0.00 ATOM 252 O PRO 35 0.475 -5.107 17.367 1.00 0.00 ATOM 253 C PRO 35 0.915 -4.319 16.554 1.00 0.00 ATOM 254 N LEU 36 0.905 -4.557 15.242 1.00 0.00 ATOM 255 CA LEU 36 0.340 -5.783 14.667 1.00 0.00 ATOM 256 CB LEU 36 -0.204 -5.498 13.285 1.00 0.00 ATOM 257 CG LEU 36 -1.154 -4.321 13.161 1.00 0.00 ATOM 258 CD1 LEU 36 -1.757 -4.295 11.765 1.00 0.00 ATOM 259 CD2 LEU 36 -2.222 -4.372 14.216 1.00 0.00 ATOM 260 O LEU 36 0.913 -8.076 14.302 1.00 0.00 ATOM 261 C LEU 36 1.322 -6.970 14.639 1.00 0.00 ATOM 262 N GLY 37 2.592 -6.733 14.985 1.00 0.00 ATOM 263 CA GLY 37 3.643 -7.771 14.918 1.00 0.00 ATOM 264 O GLY 37 4.907 -6.066 13.803 1.00 0.00 ATOM 265 C GLY 37 4.796 -7.269 14.069 1.00 0.00 ATOM 266 N ASP 38 5.690 -8.133 13.667 1.00 0.00 ATOM 267 CA ASP 38 6.799 -7.814 12.772 1.00 0.00 ATOM 268 CB ASP 38 8.060 -8.669 13.070 1.00 0.00 ATOM 269 CG ASP 38 8.538 -8.575 14.476 1.00 0.00 ATOM 270 OD1 ASP 38 8.266 -7.538 15.128 1.00 0.00 ATOM 271 OD2 ASP 38 9.199 -9.500 15.023 1.00 0.00 ATOM 272 O ASP 38 6.147 -9.068 10.814 1.00 0.00 ATOM 273 C ASP 38 6.238 -7.959 11.347 1.00 0.00 ATOM 274 N VAL 39 5.889 -6.833 10.796 1.00 0.00 ATOM 275 CA VAL 39 5.320 -6.784 9.444 1.00 0.00 ATOM 276 CB VAL 39 3.832 -6.333 9.433 1.00 0.00 ATOM 277 CG1 VAL 39 3.002 -7.140 10.446 1.00 0.00 ATOM 278 CG2 VAL 39 3.678 -4.860 9.792 1.00 0.00 ATOM 279 O VAL 39 6.798 -5.020 8.885 1.00 0.00 ATOM 280 C VAL 39 6.133 -5.966 8.476 1.00 0.00 ATOM 281 N PRO 40 6.024 -6.285 7.190 1.00 0.00 ATOM 282 CA PRO 40 6.478 -5.392 6.144 1.00 0.00 ATOM 283 CB PRO 40 6.209 -6.091 4.872 1.00 0.00 ATOM 284 CG PRO 40 6.440 -7.524 5.240 1.00 0.00 ATOM 285 CD PRO 40 5.781 -7.635 6.587 1.00 0.00 ATOM 286 O PRO 40 4.516 -4.097 6.755 1.00 0.00 ATOM 287 C PRO 40 5.576 -4.156 6.078 1.00 0.00 ATOM 288 N ILE 41 6.002 -3.183 5.287 1.00 0.00 ATOM 289 CA ILE 41 5.250 -1.919 5.155 1.00 0.00 ATOM 290 CB ILE 41 6.213 -0.776 4.779 1.00 0.00 ATOM 291 CG1 ILE 41 7.377 -0.716 5.770 1.00 0.00 ATOM 292 CG2 ILE 41 5.489 0.560 4.802 1.00 0.00 ATOM 293 CD1 ILE 41 6.949 -0.483 7.202 1.00 0.00 ATOM 294 O ILE 41 4.430 -2.198 2.931 1.00 0.00 ATOM 295 C ILE 41 4.147 -2.061 4.115 1.00 0.00 ATOM 296 N PHE 42 2.872 -1.864 4.524 1.00 0.00 ATOM 297 CA PHE 42 1.754 -1.985 3.609 1.00 0.00 ATOM 298 CB PHE 42 1.008 -3.321 3.928 1.00 0.00 ATOM 299 CG PHE 42 0.285 -3.293 5.245 1.00 0.00 ATOM 300 CD1 PHE 42 -1.066 -2.958 5.304 1.00 0.00 ATOM 301 CD2 PHE 42 0.946 -3.632 6.423 1.00 0.00 ATOM 302 CE1 PHE 42 -1.755 -2.967 6.523 1.00 0.00 ATOM 303 CE2 PHE 42 0.269 -3.642 7.644 1.00 0.00 ATOM 304 CZ PHE 42 -1.081 -3.312 7.693 1.00 0.00 ATOM 305 O PHE 42 0.804 0.060 4.404 1.00 0.00 ATOM 306 C PHE 42 0.978 -0.690 3.450 1.00 0.00 ATOM 307 N ILE 43 0.514 -0.449 2.254 1.00 0.00 ATOM 308 CA ILE 43 -0.298 0.730 1.998 1.00 0.00 ATOM 309 CB ILE 43 -0.295 1.121 0.482 1.00 0.00 ATOM 310 CG1 ILE 43 1.093 1.615 0.053 1.00 0.00 ATOM 311 CG2 ILE 43 -1.358 2.170 0.202 1.00 0.00 ATOM 312 CD1 ILE 43 1.232 1.873 -1.452 1.00 0.00 ATOM 313 O ILE 43 -2.226 -0.673 2.306 1.00 0.00 ATOM 314 C ILE 43 -1.652 0.387 2.577 1.00 0.00 ATOM 315 N ALA 44 -2.229 1.331 3.407 1.00 0.00 ATOM 316 CA ALA 44 -3.480 1.134 4.078 1.00 0.00 ATOM 317 CB ALA 44 -3.341 1.374 5.587 1.00 0.00 ATOM 318 O ALA 44 -5.809 1.625 3.490 1.00 0.00 ATOM 319 C ALA 44 -4.623 1.998 3.482 1.00 0.00 ATOM 320 N MET 45 -4.339 3.166 3.055 1.00 0.00 ATOM 321 CA MET 45 -5.351 4.022 2.460 1.00 0.00 ATOM 322 CB MET 45 -5.923 4.986 3.491 1.00 0.00 ATOM 323 CG MET 45 -7.177 5.653 2.908 1.00 0.00 ATOM 324 SD MET 45 -7.891 6.854 4.118 1.00 0.00 ATOM 325 CE MET 45 -6.620 8.142 4.063 1.00 0.00 ATOM 326 O MET 45 -3.453 5.110 1.497 1.00 0.00 ATOM 327 C MET 45 -4.633 4.780 1.361 1.00 0.00 ATOM 328 N MET 46 -5.330 5.042 0.249 1.00 0.00 ATOM 329 CA MET 46 -4.828 5.875 -0.843 1.00 0.00 ATOM 330 CB MET 46 -4.894 5.201 -2.198 1.00 0.00 ATOM 331 CG MET 46 -4.186 3.867 -2.229 1.00 0.00 ATOM 332 SD MET 46 -4.148 3.118 -3.857 1.00 0.00 ATOM 333 CE MET 46 -2.886 4.160 -4.642 1.00 0.00 ATOM 334 O MET 46 -6.960 6.916 -1.162 1.00 0.00 ATOM 335 C MET 46 -5.749 7.070 -1.032 1.00 0.00 ATOM 336 N HIS 47 -5.135 8.231 -1.034 1.00 0.00 ATOM 337 CA HIS 47 -5.890 9.466 -1.217 1.00 0.00 ATOM 338 CB HIS 47 -5.137 10.731 -0.795 1.00 0.00 ATOM 339 CG HIS 47 -4.691 10.746 0.628 1.00 0.00 ATOM 340 CD2 HIS 47 -5.032 9.977 1.690 1.00 0.00 ATOM 341 ND1 HIS 47 -3.837 11.701 1.111 1.00 0.00 ATOM 342 CE1 HIS 47 -3.623 11.497 2.395 1.00 0.00 ATOM 343 NE2 HIS 47 -4.346 10.461 2.777 1.00 0.00 ATOM 344 O HIS 47 -5.516 9.573 -3.593 1.00 0.00 ATOM 345 C HIS 47 -6.320 9.660 -2.662 1.00 0.00 ATOM 346 N PRO 48 -7.598 9.979 -2.820 1.00 0.00 ATOM 347 CA PRO 48 -8.203 10.200 -4.124 1.00 0.00 ATOM 348 CB PRO 48 -9.652 10.562 -3.800 1.00 0.00 ATOM 349 CG PRO 48 -9.939 9.854 -2.518 1.00 0.00 ATOM 350 CD PRO 48 -8.678 9.944 -1.702 1.00 0.00 ATOM 351 O PRO 48 -7.201 12.408 -4.263 1.00 0.00 ATOM 352 C PRO 48 -7.496 11.362 -4.876 1.00 0.00 ATOM 353 N THR 49 -7.229 11.082 -6.121 1.00 0.00 ATOM 354 CA THR 49 -6.545 12.045 -7.001 1.00 0.00 ATOM 355 CB THR 49 -7.489 13.232 -7.224 1.00 0.00 ATOM 356 CG2 THR 49 -8.769 12.755 -7.897 1.00 0.00 ATOM 357 OG1 THR 49 -7.811 13.844 -5.970 1.00 0.00 ATOM 358 O THR 49 -4.663 13.527 -7.112 1.00 0.00 ATOM 359 C THR 49 -5.120 12.472 -6.666 1.00 0.00 ATOM 360 N GLY 50 -4.409 11.723 -5.899 1.00 0.00 ATOM 361 CA GLY 50 -3.047 12.059 -5.534 1.00 0.00 ATOM 362 O GLY 50 -2.581 10.633 -7.383 1.00 0.00 ATOM 363 C GLY 50 -2.126 11.235 -6.419 1.00 0.00 ATOM 364 N VAL 51 -0.822 11.187 -6.072 1.00 0.00 ATOM 365 CA VAL 51 0.135 10.448 -6.908 1.00 0.00 ATOM 366 CB VAL 51 1.569 10.693 -6.427 1.00 0.00 ATOM 367 CG1 VAL 51 2.605 9.827 -7.121 1.00 0.00 ATOM 368 CG2 VAL 51 1.948 12.174 -6.597 1.00 0.00 ATOM 369 O VAL 51 -0.118 8.370 -8.026 1.00 0.00 ATOM 370 C VAL 51 -0.156 8.967 -6.951 1.00 0.00 ATOM 371 N ALA 52 -0.312 8.313 -5.784 1.00 0.00 ATOM 372 CA ALA 52 -0.529 6.880 -5.734 1.00 0.00 ATOM 373 CB ALA 52 -0.698 6.412 -4.293 1.00 0.00 ATOM 374 O ALA 52 -1.684 5.581 -7.355 1.00 0.00 ATOM 375 C ALA 52 -1.753 6.501 -6.539 1.00 0.00 ATOM 376 N ALA 53 -2.859 7.198 -6.306 1.00 0.00 ATOM 377 CA ALA 53 -4.121 6.916 -6.992 1.00 0.00 ATOM 378 CB ALA 53 -5.204 7.871 -6.513 1.00 0.00 ATOM 379 O ALA 53 -4.645 6.428 -9.287 1.00 0.00 ATOM 380 C ALA 53 -3.976 7.102 -8.501 1.00 0.00 ATOM 381 N GLN 54 -3.141 8.057 -8.903 1.00 0.00 ATOM 382 CA GLN 54 -2.938 8.334 -10.322 1.00 0.00 ATOM 383 CB GLN 54 -2.008 9.535 -10.506 1.00 0.00 ATOM 384 CG GLN 54 -2.634 10.869 -10.128 1.00 0.00 ATOM 385 CD GLN 54 -1.673 12.029 -10.287 1.00 0.00 ATOM 386 OE1 GLN 54 -0.537 11.851 -10.729 1.00 0.00 ATOM 387 NE2 GLN 54 -2.128 13.223 -9.929 1.00 0.00 ATOM 388 O GLN 54 -2.599 6.970 -12.257 1.00 0.00 ATOM 389 C GLN 54 -2.344 7.139 -11.071 1.00 0.00 ATOM 390 N THR 55 -1.548 6.317 -10.393 1.00 0.00 ATOM 391 CA THR 55 -0.951 5.157 -11.061 1.00 0.00 ATOM 392 CB THR 55 0.062 4.412 -10.183 1.00 0.00 ATOM 393 CG2 THR 55 1.173 5.339 -9.737 1.00 0.00 ATOM 394 OG1 THR 55 -0.588 3.671 -9.140 1.00 0.00 ATOM 395 O THR 55 -1.659 3.321 -12.428 1.00 0.00 ATOM 396 C THR 55 -1.949 4.090 -11.506 1.00 0.00 ATOM 397 N GLN 56 -3.117 4.055 -10.869 1.00 0.00 ATOM 398 CA GLN 56 -4.126 3.035 -11.170 1.00 0.00 ATOM 399 CB GLN 56 -4.936 3.746 -12.461 1.00 0.00 ATOM 400 CG GLN 56 -4.773 5.224 -12.535 1.00 0.00 ATOM 401 CD GLN 56 -4.732 5.700 -13.950 1.00 0.00 ATOM 402 OE1 GLN 56 -3.703 5.599 -14.646 1.00 0.00 ATOM 403 NE2 GLN 56 -5.868 6.213 -14.415 1.00 0.00 ATOM 404 O GLN 56 -3.878 0.703 -11.714 1.00 0.00 ATOM 405 C GLN 56 -3.466 1.662 -11.057 1.00 0.00 ATOM 406 N LYS 57 -2.463 1.557 -10.190 1.00 0.00 ATOM 407 CA LYS 57 -1.742 0.301 -10.033 1.00 0.00 ATOM 408 CB LYS 57 -0.415 0.377 -10.792 1.00 0.00 ATOM 409 CG LYS 57 -0.570 0.514 -12.299 1.00 0.00 ATOM 410 CD LYS 57 0.784 0.581 -12.990 1.00 0.00 ATOM 411 CE LYS 57 0.632 0.885 -14.470 1.00 0.00 ATOM 412 NZ LYS 57 1.943 0.881 -15.174 1.00 0.00 ATOM 413 O LYS 57 -1.535 -1.315 -8.268 1.00 0.00 ATOM 414 C LYS 57 -1.670 -0.126 -8.577 1.00 0.00 ATOM 415 N LEU 58 -1.609 0.833 -7.722 1.00 0.00 ATOM 416 CA LEU 58 -1.453 0.530 -6.312 1.00 0.00 ATOM 417 CB LEU 58 -0.714 1.697 -5.653 1.00 0.00 ATOM 418 CG LEU 58 0.646 2.062 -6.251 1.00 0.00 ATOM 419 CD1 LEU 58 1.208 3.308 -5.586 1.00 0.00 ATOM 420 CD2 LEU 58 1.640 0.928 -6.055 1.00 0.00 ATOM 421 O LEU 58 -3.915 0.743 -6.205 1.00 0.00 ATOM 422 C LEU 58 -2.847 0.261 -5.725 1.00 0.00 ATOM 423 N ARG 59 -2.792 -0.544 -4.590 1.00 0.00 ATOM 424 CA ARG 59 -3.965 -0.905 -3.867 1.00 0.00 ATOM 425 CB ARG 59 -4.418 -2.332 -4.193 1.00 0.00 ATOM 426 CG ARG 59 -4.915 -2.537 -5.631 1.00 0.00 ATOM 427 CD ARG 59 -6.220 -1.838 -5.932 1.00 0.00 ATOM 428 NE ARG 59 -6.694 -2.012 -7.311 1.00 0.00 ATOM 429 CZ ARG 59 -6.446 -1.184 -8.356 1.00 0.00 ATOM 430 NH1 ARG 59 -5.684 -0.095 -8.244 1.00 0.00 ATOM 431 NH2 ARG 59 -7.000 -1.453 -9.552 1.00 0.00 ATOM 432 O ARG 59 -2.600 -1.359 -1.955 1.00 0.00 ATOM 433 C ARG 59 -3.716 -1.073 -2.378 1.00 0.00 ATOM 434 N VAL 60 -4.753 -0.818 -1.590 1.00 0.00 ATOM 435 CA VAL 60 -4.676 -0.995 -0.149 1.00 0.00 ATOM 436 CB VAL 60 -5.981 -0.541 0.543 1.00 0.00 ATOM 437 CG1 VAL 60 -5.908 -0.847 2.031 1.00 0.00 ATOM 438 CG2 VAL 60 -6.194 0.955 0.311 1.00 0.00 ATOM 439 O VAL 60 -4.987 -3.307 -0.718 1.00 0.00 ATOM 440 C VAL 60 -4.427 -2.491 0.019 1.00 0.00 ATOM 441 N GLY 61 -3.543 -2.843 0.943 1.00 0.00 ATOM 442 CA GLY 61 -3.224 -4.239 1.167 1.00 0.00 ATOM 443 O GLY 61 -1.237 -5.561 0.984 1.00 0.00 ATOM 444 C GLY 61 -1.891 -4.620 0.536 1.00 0.00 ATOM 445 N ASP 62 -1.404 -3.782 -0.393 1.00 0.00 ATOM 446 CA ASP 62 -0.115 -4.061 -1.034 1.00 0.00 ATOM 447 CB ASP 62 0.094 -3.100 -2.208 1.00 0.00 ATOM 448 CG ASP 62 -0.822 -3.404 -3.376 1.00 0.00 ATOM 449 OD1 ASP 62 -1.449 -4.482 -3.375 1.00 0.00 ATOM 450 OD2 ASP 62 -0.913 -2.562 -4.293 1.00 0.00 ATOM 451 O ASP 62 1.047 -2.796 0.650 1.00 0.00 ATOM 452 C ASP 62 1.014 -3.828 -0.039 1.00 0.00 ATOM 453 N ARG 63 1.962 -4.740 -0.036 1.00 0.00 ATOM 454 CA ARG 63 3.138 -4.618 0.824 1.00 0.00 ATOM 455 CB ARG 63 3.805 -5.894 0.687 1.00 0.00 ATOM 456 CG ARG 63 3.515 -6.467 2.098 1.00 0.00 ATOM 457 CD ARG 63 3.941 -7.949 2.214 1.00 0.00 ATOM 458 NE ARG 63 5.306 -8.155 1.729 1.00 0.00 ATOM 459 CZ ARG 63 5.732 -9.269 1.138 1.00 0.00 ATOM 460 NH1 ARG 63 4.904 -10.306 0.957 1.00 0.00 ATOM 461 NH2 ARG 63 6.980 -9.335 0.697 1.00 0.00 ATOM 462 O ARG 63 4.352 -4.174 -1.195 1.00 0.00 ATOM 463 C ARG 63 4.181 -3.882 -0.013 1.00 0.00 ATOM 464 N ILE 64 4.851 -2.895 0.576 1.00 0.00 ATOM 465 CA ILE 64 5.882 -2.157 -0.131 1.00 0.00 ATOM 466 CB ILE 64 5.958 -0.691 0.343 1.00 0.00 ATOM 467 CG1 ILE 64 4.632 0.023 0.077 1.00 0.00 ATOM 468 CG2 ILE 64 7.063 0.049 -0.395 1.00 0.00 ATOM 469 CD1 ILE 64 4.541 1.394 0.711 1.00 0.00 ATOM 470 O ILE 64 7.433 -3.214 1.359 1.00 0.00 ATOM 471 C ILE 64 7.145 -2.947 0.194 1.00 0.00 ATOM 472 N VAL 65 7.833 -3.418 -0.840 1.00 0.00 ATOM 473 CA VAL 65 9.031 -4.230 -0.640 1.00 0.00 ATOM 474 CB VAL 65 9.016 -5.535 -1.440 1.00 0.00 ATOM 475 CG1 VAL 65 7.930 -6.422 -0.963 1.00 0.00 ATOM 476 CG2 VAL 65 8.779 -5.292 -2.885 1.00 0.00 ATOM 477 O VAL 65 11.362 -3.796 -0.433 1.00 0.00 ATOM 478 C VAL 65 10.309 -3.471 -0.965 1.00 0.00 ATOM 479 N THR 66 10.236 -2.537 -1.883 1.00 0.00 ATOM 480 CA THR 66 11.414 -1.748 -2.222 1.00 0.00 ATOM 481 CB THR 66 12.173 -2.438 -3.373 1.00 0.00 ATOM 482 CG2 THR 66 13.456 -1.689 -3.690 1.00 0.00 ATOM 483 OG1 THR 66 12.498 -3.781 -2.997 1.00 0.00 ATOM 484 O THR 66 10.098 -0.194 -3.482 1.00 0.00 ATOM 485 C THR 66 11.018 -0.331 -2.654 1.00 0.00 ATOM 486 N ILE 67 11.826 0.620 -2.284 1.00 0.00 ATOM 487 CA ILE 67 11.680 2.017 -2.748 1.00 0.00 ATOM 488 CB ILE 67 11.350 2.903 -1.531 1.00 0.00 ATOM 489 CG1 ILE 67 10.072 2.412 -0.846 1.00 0.00 ATOM 490 CG2 ILE 67 11.140 4.346 -1.963 1.00 0.00 ATOM 491 CD1 ILE 67 9.759 3.130 0.450 1.00 0.00 ATOM 492 O ILE 67 13.970 2.657 -2.704 1.00 0.00 ATOM 493 C ILE 67 12.968 2.490 -3.403 1.00 0.00 ATOM 494 N CYS 68 12.954 2.766 -4.684 1.00 0.00 ATOM 495 CA CYS 68 14.151 3.187 -5.389 1.00 0.00 ATOM 496 CB CYS 68 14.569 4.601 -4.977 1.00 0.00 ATOM 497 SG CYS 68 13.359 5.883 -5.377 1.00 0.00 ATOM 498 O CYS 68 16.477 2.703 -4.989 1.00 0.00 ATOM 499 C CYS 68 15.344 2.254 -5.165 1.00 0.00 ATOM 500 N GLY 69 15.079 0.954 -5.140 1.00 0.00 ATOM 501 CA GLY 69 16.148 -0.015 -4.963 1.00 0.00 ATOM 502 O GLY 69 17.196 -1.279 -3.225 1.00 0.00 ATOM 503 C GLY 69 16.450 -0.339 -3.514 1.00 0.00 ATOM 504 N THR 70 15.874 0.425 -2.598 1.00 0.00 ATOM 505 CA THR 70 16.107 0.185 -1.185 1.00 0.00 ATOM 506 CB THR 70 15.939 1.472 -0.356 1.00 0.00 ATOM 507 CG2 THR 70 16.163 1.186 1.121 1.00 0.00 ATOM 508 OG1 THR 70 16.892 2.450 -0.790 1.00 0.00 ATOM 509 O THR 70 13.903 -0.631 -0.692 1.00 0.00 ATOM 510 C THR 70 15.114 -0.834 -0.637 1.00 0.00 ATOM 511 N SER 71 15.640 -1.956 -0.167 1.00 0.00 ATOM 512 CA SER 71 14.817 -3.029 0.370 1.00 0.00 ATOM 513 CB SER 71 15.653 -4.306 0.549 1.00 0.00 ATOM 514 OG SER 71 16.195 -4.736 -0.701 1.00 0.00 ATOM 515 O SER 71 14.768 -2.260 2.646 1.00 0.00 ATOM 516 C SER 71 14.124 -2.675 1.686 1.00 0.00 ATOM 517 N THR 72 12.809 -2.858 1.730 1.00 0.00 ATOM 518 CA THR 72 12.032 -2.562 2.929 1.00 0.00 ATOM 519 CB THR 72 10.985 -1.446 2.705 1.00 0.00 ATOM 520 CG2 THR 72 11.672 -0.140 2.331 1.00 0.00 ATOM 521 OG1 THR 72 10.060 -1.839 1.675 1.00 0.00 ATOM 522 O THR 72 10.406 -3.685 4.275 1.00 0.00 ATOM 523 C THR 72 11.289 -3.796 3.427 1.00 0.00 ATOM 524 N GLU 73 11.633 -4.967 2.896 1.00 0.00 ATOM 525 CA GLU 73 10.953 -6.200 3.281 1.00 0.00 ATOM 526 CB GLU 73 11.542 -7.394 2.527 1.00 0.00 ATOM 527 CG GLU 73 11.192 -7.426 1.047 1.00 0.00 ATOM 528 CD GLU 73 11.862 -8.571 0.316 1.00 0.00 ATOM 529 OE1 GLU 73 12.669 -9.288 0.944 1.00 0.00 ATOM 530 OE2 GLU 73 11.583 -8.751 -0.887 1.00 0.00 ATOM 531 O GLU 73 10.278 -7.341 5.275 1.00 0.00 ATOM 532 C GLU 73 11.054 -6.534 4.767 1.00 0.00 ATOM 533 N GLY 74 12.034 -5.963 5.459 1.00 0.00 ATOM 534 CA GLY 74 12.177 -6.227 6.888 1.00 0.00 ATOM 535 O GLY 74 13.120 -4.891 8.649 1.00 0.00 ATOM 536 C GLY 74 12.405 -4.924 7.651 1.00 0.00 ATOM 537 N MET 75 11.912 -3.841 7.058 1.00 0.00 ATOM 538 CA MET 75 12.057 -2.529 7.674 1.00 0.00 ATOM 539 CB MET 75 11.797 -1.429 6.644 1.00 0.00 ATOM 540 CG MET 75 12.792 -1.405 5.495 1.00 0.00 ATOM 541 SD MET 75 14.458 -0.967 6.026 1.00 0.00 ATOM 542 CE MET 75 15.243 -2.577 6.038 1.00 0.00 ATOM 543 O MET 75 10.040 -2.930 8.916 1.00 0.00 ATOM 544 C MET 75 11.091 -2.287 8.821 1.00 0.00 ATOM 545 N THR 76 11.518 -1.448 9.759 1.00 0.00 ATOM 546 CA THR 76 10.682 -1.068 10.892 1.00 0.00 ATOM 547 CB THR 76 11.531 -0.545 12.066 1.00 0.00 ATOM 548 CG2 THR 76 12.557 -1.584 12.488 1.00 0.00 ATOM 549 OG1 THR 76 12.218 0.647 11.666 1.00 0.00 ATOM 550 O THR 76 10.039 0.552 9.260 1.00 0.00 ATOM 551 C THR 76 9.777 0.023 10.341 1.00 0.00 ATOM 552 N HIS 77 8.713 0.355 11.006 1.00 0.00 ATOM 553 CA HIS 77 7.811 1.393 10.508 1.00 0.00 ATOM 554 CB HIS 77 6.727 1.585 11.614 1.00 0.00 ATOM 555 CG HIS 77 5.732 2.665 11.323 1.00 0.00 ATOM 556 CD2 HIS 77 5.819 4.011 11.453 1.00 0.00 ATOM 557 ND1 HIS 77 4.464 2.405 10.864 1.00 0.00 ATOM 558 CE1 HIS 77 3.796 3.553 10.750 1.00 0.00 ATOM 559 NE2 HIS 77 4.607 4.553 11.094 1.00 0.00 ATOM 560 O HIS 77 8.346 3.385 9.260 1.00 0.00 ATOM 561 C HIS 77 8.609 2.674 10.235 1.00 0.00 ATOM 562 N THR 78 9.475 3.044 11.173 1.00 0.00 ATOM 563 CA THR 78 10.278 4.254 11.031 1.00 0.00 ATOM 564 CB THR 78 11.205 4.460 12.245 1.00 0.00 ATOM 565 CG2 THR 78 12.066 5.699 12.050 1.00 0.00 ATOM 566 OG1 THR 78 10.415 4.625 13.429 1.00 0.00 ATOM 567 O THR 78 11.355 5.241 9.139 1.00 0.00 ATOM 568 C THR 78 11.229 4.241 9.837 1.00 0.00 ATOM 569 N GLN 79 11.896 3.109 9.581 1.00 0.00 ATOM 570 CA GLN 79 12.812 3.017 8.445 1.00 0.00 ATOM 571 CB GLN 79 13.679 1.706 8.524 1.00 0.00 ATOM 572 CG GLN 79 14.785 1.810 9.595 1.00 0.00 ATOM 573 CD GLN 79 15.562 0.473 9.839 1.00 0.00 ATOM 574 OE1 GLN 79 15.283 -0.558 9.217 1.00 0.00 ATOM 575 NE2 GLN 79 16.553 0.535 10.713 1.00 0.00 ATOM 576 O GLN 79 12.493 3.808 6.200 1.00 0.00 ATOM 577 C GLN 79 12.033 3.155 7.136 1.00 0.00 ATOM 578 N ALA 80 10.822 2.615 7.100 1.00 0.00 ATOM 579 CA ALA 80 9.989 2.700 5.906 1.00 0.00 ATOM 580 CB ALA 80 8.757 1.932 6.034 1.00 0.00 ATOM 581 O ALA 80 9.539 4.610 4.528 1.00 0.00 ATOM 582 C ALA 80 9.563 4.142 5.665 1.00 0.00 ATOM 583 N VAL 81 9.200 4.841 6.734 1.00 0.00 ATOM 584 CA VAL 81 8.771 6.225 6.618 1.00 0.00 ATOM 585 CB VAL 81 8.324 6.780 7.983 1.00 0.00 ATOM 586 CG1 VAL 81 8.097 8.281 7.901 1.00 0.00 ATOM 587 CG2 VAL 81 7.029 6.120 8.428 1.00 0.00 ATOM 588 O VAL 81 9.718 7.955 5.251 1.00 0.00 ATOM 589 C VAL 81 9.916 7.101 6.113 1.00 0.00 ATOM 590 N ASN 82 11.119 6.872 6.631 1.00 0.00 ATOM 591 CA ASN 82 12.273 7.662 6.224 1.00 0.00 ATOM 592 CB ASN 82 13.496 7.300 7.067 1.00 0.00 ATOM 593 CG ASN 82 13.401 7.820 8.488 1.00 0.00 ATOM 594 ND2 ASN 82 14.164 7.216 9.390 1.00 0.00 ATOM 595 OD1 ASN 82 12.648 8.754 8.766 1.00 0.00 ATOM 596 O ASN 82 12.920 8.358 4.026 1.00 0.00 ATOM 597 C ASN 82 12.620 7.424 4.757 1.00 0.00 ATOM 598 N LEU 83 12.564 6.171 4.339 1.00 0.00 ATOM 599 CA LEU 83 12.858 5.820 2.948 1.00 0.00 ATOM 600 CB LEU 83 12.792 4.306 2.745 1.00 0.00 ATOM 601 CG LEU 83 13.895 3.483 3.415 1.00 0.00 ATOM 602 CD1 LEU 83 13.609 1.993 3.288 1.00 0.00 ATOM 603 CD2 LEU 83 15.243 3.765 2.771 1.00 0.00 ATOM 604 O LEU 83 12.218 7.139 1.042 1.00 0.00 ATOM 605 C LEU 83 11.848 6.497 2.031 1.00 0.00 ATOM 606 N LEU 84 10.561 6.393 2.365 1.00 0.00 ATOM 607 CA LEU 84 9.538 7.018 1.528 1.00 0.00 ATOM 608 CB LEU 84 8.117 6.639 1.977 1.00 0.00 ATOM 609 CG LEU 84 7.694 5.264 1.475 1.00 0.00 ATOM 610 CD1 LEU 84 6.535 4.720 2.265 1.00 0.00 ATOM 611 CD2 LEU 84 7.324 5.331 -0.052 1.00 0.00 ATOM 612 O LEU 84 9.411 9.193 0.521 1.00 0.00 ATOM 613 C LEU 84 9.592 8.542 1.548 1.00 0.00 ATOM 614 N LYS 85 9.913 9.103 2.706 1.00 0.00 ATOM 615 CA LYS 85 9.993 10.552 2.858 1.00 0.00 ATOM 616 CB LYS 85 10.262 10.924 4.318 1.00 0.00 ATOM 617 CG LYS 85 10.280 12.419 4.582 1.00 0.00 ATOM 618 CD LYS 85 10.452 12.713 6.063 1.00 0.00 ATOM 619 CE LYS 85 10.464 14.210 6.332 1.00 0.00 ATOM 620 NZ LYS 85 10.615 14.515 7.782 1.00 0.00 ATOM 621 O LYS 85 10.978 12.293 1.537 1.00 0.00 ATOM 622 C LYS 85 11.111 11.169 2.027 1.00 0.00 ATOM 623 N ASN 86 12.213 10.434 1.838 1.00 0.00 ATOM 624 CA ASN 86 13.347 10.943 1.077 1.00 0.00 ATOM 625 CB ASN 86 14.643 10.307 1.584 1.00 0.00 ATOM 626 CG ASN 86 15.035 10.803 2.962 1.00 0.00 ATOM 627 ND2 ASN 86 15.787 9.985 3.692 1.00 0.00 ATOM 628 OD1 ASN 86 14.667 11.904 3.365 1.00 0.00 ATOM 629 O ASN 86 14.196 11.268 -1.141 1.00 0.00 ATOM 630 C ASN 86 13.275 10.844 -0.440 1.00 0.00 ATOM 631 N ALA 87 12.193 10.283 -0.957 1.00 0.00 ATOM 632 CA ALA 87 12.024 10.107 -2.399 1.00 0.00 ATOM 633 CB ALA 87 10.872 9.150 -2.668 1.00 0.00 ATOM 634 O ALA 87 11.294 12.388 -2.635 1.00 0.00 ATOM 635 C ALA 87 11.781 11.395 -3.183 1.00 0.00 ATOM 636 N SER 88 12.128 11.367 -4.467 1.00 0.00 ATOM 637 CA SER 88 11.942 12.528 -5.315 1.00 0.00 ATOM 638 CB SER 88 13.097 12.665 -6.308 1.00 0.00 ATOM 639 OG SER 88 13.134 11.565 -7.203 1.00 0.00 ATOM 640 O SER 88 9.715 11.862 -5.758 1.00 0.00 ATOM 641 C SER 88 10.702 12.460 -6.170 1.00 0.00 ATOM 642 N GLY 89 10.613 13.364 -7.137 1.00 0.00 ATOM 643 CA GLY 89 9.457 13.370 -8.014 1.00 0.00 ATOM 644 O GLY 89 8.036 11.584 -8.751 1.00 0.00 ATOM 645 C GLY 89 9.187 12.002 -8.614 1.00 0.00 ATOM 646 N SER 90 10.408 11.320 -8.927 1.00 0.00 ATOM 647 CA SER 90 10.319 10.005 -9.541 1.00 0.00 ATOM 648 CB SER 90 11.352 9.866 -10.661 1.00 0.00 ATOM 649 OG SER 90 11.308 8.574 -11.237 1.00 0.00 ATOM 650 O SER 90 11.717 8.713 -8.081 1.00 0.00 ATOM 651 C SER 90 10.581 8.913 -8.510 1.00 0.00 ATOM 652 N ILE 91 9.519 8.233 -8.094 1.00 0.00 ATOM 653 CA ILE 91 9.627 7.180 -7.090 1.00 0.00 ATOM 654 CB ILE 91 8.690 7.456 -5.902 1.00 0.00 ATOM 655 CG1 ILE 91 9.037 8.796 -5.249 1.00 0.00 ATOM 656 CG2 ILE 91 8.825 6.362 -4.851 1.00 0.00 ATOM 657 CD1 ILE 91 8.054 9.227 -4.182 1.00 0.00 ATOM 658 O ILE 91 8.072 5.560 -7.942 1.00 0.00 ATOM 659 C ILE 91 9.241 5.808 -7.633 1.00 0.00 ATOM 660 N GLU 92 10.228 4.906 -7.737 1.00 0.00 ATOM 661 CA GLU 92 9.986 3.557 -8.231 1.00 0.00 ATOM 662 CB GLU 92 11.182 3.084 -9.059 1.00 0.00 ATOM 663 CG GLU 92 11.026 1.686 -9.636 1.00 0.00 ATOM 664 CD GLU 92 12.233 1.246 -10.436 1.00 0.00 ATOM 665 OE1 GLU 92 13.196 2.037 -10.542 1.00 0.00 ATOM 666 OE2 GLU 92 12.218 0.114 -10.960 1.00 0.00 ATOM 667 O GLU 92 10.668 2.373 -6.257 1.00 0.00 ATOM 668 C GLU 92 9.778 2.583 -7.077 1.00 0.00 ATOM 669 N MET 93 8.588 2.005 -6.998 1.00 0.00 ATOM 670 CA MET 93 8.277 1.074 -5.926 1.00 0.00 ATOM 671 CB MET 93 6.941 1.442 -5.285 1.00 0.00 ATOM 672 CG MET 93 6.830 2.890 -4.821 1.00 0.00 ATOM 673 SD MET 93 7.893 3.315 -3.424 1.00 0.00 ATOM 674 CE MET 93 6.812 2.915 -2.053 1.00 0.00 ATOM 675 O MET 93 7.434 -0.596 -7.414 1.00 0.00 ATOM 676 C MET 93 8.086 -0.354 -6.398 1.00 0.00 ATOM 677 N GLN 94 8.571 -1.295 -5.597 1.00 0.00 ATOM 678 CA GLN 94 8.377 -2.710 -5.873 1.00 0.00 ATOM 679 CB GLN 94 9.688 -3.481 -5.777 1.00 0.00 ATOM 680 CG GLN 94 9.526 -4.992 -6.055 1.00 0.00 ATOM 681 CD GLN 94 10.853 -5.704 -6.057 1.00 0.00 ATOM 682 OE1 GLN 94 11.545 -5.754 -5.048 1.00 0.00 ATOM 683 NE2 GLN 94 11.261 -6.181 -7.222 1.00 0.00 ATOM 684 O GLN 94 7.683 -2.950 -3.596 1.00 0.00 ATOM 685 C GLN 94 7.417 -3.150 -4.783 1.00 0.00 ATOM 686 N VAL 95 6.264 -3.667 -5.173 1.00 0.00 ATOM 687 CA VAL 95 5.197 -3.964 -4.233 1.00 0.00 ATOM 688 CB VAL 95 3.995 -3.004 -4.297 1.00 0.00 ATOM 689 CG1 VAL 95 4.424 -1.592 -3.927 1.00 0.00 ATOM 690 CG2 VAL 95 3.411 -2.977 -5.700 1.00 0.00 ATOM 691 O VAL 95 4.828 -5.868 -5.653 1.00 0.00 ATOM 692 C VAL 95 4.637 -5.345 -4.556 1.00 0.00 ATOM 693 N VAL 96 3.950 -5.914 -3.564 1.00 0.00 ATOM 694 CA VAL 96 3.305 -7.209 -3.737 1.00 0.00 ATOM 695 CB VAL 96 4.230 -8.376 -3.302 1.00 0.00 ATOM 696 CG1 VAL 96 5.469 -8.481 -4.123 1.00 0.00 ATOM 697 CG2 VAL 96 4.620 -8.225 -1.873 1.00 0.00 ATOM 698 O VAL 96 1.869 -6.804 -1.859 1.00 0.00 ATOM 699 C VAL 96 1.998 -7.336 -2.962 1.00 0.00 ATOM 700 N ALA 97 1.004 -7.957 -3.581 1.00 0.00 ATOM 701 CA ALA 97 -0.296 -8.139 -2.945 1.00 0.00 ATOM 702 CB ALA 97 -1.304 -8.629 -3.973 1.00 0.00 ATOM 703 O ALA 97 -1.127 -9.993 -1.625 1.00 0.00 ATOM 704 C ALA 97 -0.469 -8.949 -1.686 1.00 0.00 ATOM 705 N GLY 98 -0.020 -8.539 -0.604 1.00 0.00 ATOM 706 CA GLY 98 -0.047 -9.167 0.706 1.00 0.00 ATOM 707 O GLY 98 2.219 -9.917 1.050 1.00 0.00 ATOM 708 C GLY 98 1.096 -10.169 0.609 1.00 0.00 ATOM 709 N GLY 99 0.791 -11.275 -0.067 1.00 0.00 ATOM 710 CA GLY 99 1.814 -12.323 -0.219 1.00 0.00 ATOM 711 O GLY 99 2.453 -11.054 -2.181 1.00 0.00 ATOM 712 C GLY 99 2.532 -12.108 -1.540 1.00 0.00 ATOM 713 N ASP 100 3.329 -13.147 -1.871 1.00 0.00 ATOM 714 CA ASP 100 4.123 -13.109 -3.087 1.00 0.00 ATOM 715 CB ASP 100 5.056 -14.326 -3.187 1.00 0.00 ATOM 716 CG ASP 100 6.293 -14.201 -2.315 1.00 0.00 ATOM 717 OD1 ASP 100 6.567 -13.102 -1.736 1.00 0.00 ATOM 718 OD2 ASP 100 7.033 -15.233 -2.172 1.00 0.00 ATOM 719 O ASP 100 3.694 -12.521 -5.399 1.00 0.00 ATOM 720 C ASP 100 3.256 -13.060 -4.351 1.00 0.00 ATOM 721 N VAL 101 2.019 -13.553 -4.319 1.00 0.00 ATOM 722 CA VAL 101 1.113 -13.420 -5.464 1.00 0.00 ATOM 723 CB VAL 101 0.632 -14.854 -5.846 1.00 0.00 ATOM 724 CG1 VAL 101 -0.420 -14.801 -6.954 1.00 0.00 ATOM 725 CG2 VAL 101 1.843 -15.689 -6.286 1.00 0.00 ATOM 726 O VAL 101 -0.747 -12.728 -4.104 1.00 0.00 ATOM 727 C VAL 101 -0.096 -12.557 -5.113 1.00 0.00 ATOM 728 N SER 102 -0.467 -11.674 -6.057 1.00 0.00 ATOM 729 CA SER 102 -1.601 -10.786 -5.843 1.00 0.00 ATOM 730 CB SER 102 -1.670 -9.726 -6.948 1.00 0.00 ATOM 731 OG SER 102 -1.980 -10.309 -8.200 1.00 0.00 ATOM 732 O SER 102 -3.740 -11.218 -4.880 1.00 0.00 ATOM 733 C SER 102 -2.931 -11.519 -5.752 1.00 0.00 ATOM 734 N GLU 103 -3.185 -12.471 -6.628 1.00 0.00 ATOM 735 CA GLU 103 -4.435 -13.229 -6.594 1.00 0.00 ATOM 736 CB GLU 103 -4.588 -14.056 -7.877 1.00 0.00 ATOM 737 CG GLU 103 -4.821 -13.183 -9.102 1.00 0.00 ATOM 738 CD GLU 103 -5.134 -13.961 -10.371 1.00 0.00 ATOM 739 OE1 GLU 103 -5.134 -15.207 -10.345 1.00 0.00 ATOM 740 OE2 GLU 103 -5.364 -13.312 -11.410 1.00 0.00 ATOM 741 O GLU 103 -5.516 -14.123 -4.635 1.00 0.00 ATOM 742 C GLU 103 -4.516 -14.120 -5.357 1.00 0.00 ATOM 743 N THR 104 -3.401 -14.913 -5.079 1.00 0.00 ATOM 744 CA THR 104 -3.372 -15.786 -3.915 1.00 0.00 ATOM 745 CB THR 104 -1.954 -16.358 -3.724 1.00 0.00 ATOM 746 CG2 THR 104 -1.866 -17.250 -2.497 1.00 0.00 ATOM 747 OG1 THR 104 -1.631 -17.238 -4.809 1.00 0.00 ATOM 748 O THR 104 -4.692 -15.449 -1.923 1.00 0.00 ATOM 749 C THR 104 -3.819 -15.005 -2.678 1.00 0.00 ATOM 750 N SER 105 -3.210 -13.848 -2.453 1.00 0.00 ATOM 751 CA SER 105 -3.546 -13.017 -1.319 1.00 0.00 ATOM 752 CB SER 105 -2.702 -13.415 -0.099 1.00 0.00 ATOM 753 OG SER 105 -1.336 -13.123 -0.330 1.00 0.00 ATOM 754 O SER 105 -2.654 -11.169 -2.633 1.00 0.00 ATOM 755 C SER 105 -3.323 -11.532 -1.644 1.00 0.00 ATOM 756 N VAL 106 -4.050 -10.703 -0.903 1.00 0.00 ATOM 757 CA VAL 106 -4.054 -9.277 -1.092 1.00 0.00 ATOM 758 CB VAL 106 -5.476 -8.706 -1.249 1.00 0.00 ATOM 759 CG1 VAL 106 -6.106 -9.166 -2.568 1.00 0.00 ATOM 760 CG2 VAL 106 -6.359 -9.054 -0.064 1.00 0.00 ATOM 761 O VAL 106 -3.241 -9.145 1.179 1.00 0.00 ATOM 762 C VAL 106 -3.364 -8.575 0.087 1.00 0.00 TER END