PFRMAT TS TARGET T0306 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 8 local-structure alphabets: METHOD DSSP METHOD STRIDE METHOD STR2 an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) METHOD ALPHA an discretization of the alpha torsion angle: METHOD CA(i-i), CA(i), CA(i+1), CA(i+2) METHOD BYS a discretization of Ramachandran plots, due to Bystroff METHOD CB_burial_14_7 a 7-state discretization of the number of C_beta METHOD atoms in a 14 Angstrom radius sphere around the C_beta. METHOD near-backbone-11 an 11-state discretization of the number of METHOD residues (represented by near-backbone points) in a METHOD 9.65 Angstrom radius sphere around the sidechain proxy METHOD spot for the residue. METHOD DSSP_EHL2 CASP's collapse of the DSSP alphabet METHOD DSSP_EHL2 is not predicted directly by a METHOD neural net, but is computed as a weighted METHOD average of the other backbone alphabet predictions. METHOD 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 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 Model 1 is try20-opt2, which started out from alignments without METHOD constraints, but was later polished. METHOD METHOD Model 2 is try13-opt2, a somewhat different fold. METHOD METHOD Model 3 is try23-opt2, a model lightly optimized from a model METHOD hand-built using ProteinShop. Undertaker was unable to curl METHOD the sheets in a realistic manner.n METHOD METHOD Model 4 is try27-opt2, optimized from RAPTOR-ACE_TS1, which appeared METHOD to have a model similar to what we were trying to get with METHOD ProteinShop. (We looked at the server models very late---the METHOD day before the deadline.) METHOD METHOD Model 5 is try26-opt2, a model optimized from SPARKS_TS1, another METHOD server model that scored well with our cost functions.n REMARK 6 REMARK 6 T0306 model 1 Tue Jul 11 07:58:26 2006 MODEL 1 PARENT 2ae0_X 2gae_A 2c3m_A 1v04_A 1b0p_A REMARK 7 REMARK 7 ALLPARENTS 2ae0_X 2gae_A 2c3m_A 1v04_A 1b0p_A 1kek_A 1wuc_A REMARK 7 ALLPARENTS 1wi1_A 1pgl_1 1mrj 1s5u_A 1seo_B 1k2x_B ATOM 1 N MET 1 2.265 9.473 -9.004 1.00 0.00 ATOM 2 CA MET 1 2.457 8.026 -9.054 1.00 0.00 ATOM 3 CB MET 1 3.104 7.527 -7.773 1.00 0.00 ATOM 4 CG MET 1 4.525 8.042 -7.603 1.00 0.00 ATOM 5 SD MET 1 5.592 7.545 -8.971 1.00 0.00 ATOM 6 CE MET 1 7.158 8.269 -8.443 1.00 0.00 ATOM 7 O MET 1 0.041 8.070 -9.082 1.00 0.00 ATOM 8 C MET 1 1.066 7.376 -9.062 1.00 0.00 ATOM 9 N LYS 2 1.041 6.053 -9.183 1.00 0.00 ATOM 10 CA LYS 2 -0.222 5.336 -9.291 1.00 0.00 ATOM 11 CB LYS 2 -0.060 3.977 -9.974 1.00 0.00 ATOM 12 CG LYS 2 0.201 4.060 -11.470 1.00 0.00 ATOM 13 CD LYS 2 0.356 2.678 -12.080 1.00 0.00 ATOM 14 CE LYS 2 0.554 2.758 -13.585 1.00 0.00 ATOM 15 NZ LYS 2 0.713 1.411 -14.197 1.00 0.00 ATOM 16 O LYS 2 0.210 4.977 -6.979 1.00 0.00 ATOM 17 C LYS 2 -0.641 5.087 -7.859 1.00 0.00 ATOM 18 N LEU 3 -1.959 4.869 -7.665 1.00 0.00 ATOM 19 CA LEU 3 -2.476 4.635 -6.312 1.00 0.00 ATOM 20 CB LEU 3 -3.506 5.692 -5.913 1.00 0.00 ATOM 21 CG LEU 3 -4.177 5.503 -4.550 1.00 0.00 ATOM 22 CD1 LEU 3 -3.176 5.713 -3.424 1.00 0.00 ATOM 23 CD2 LEU 3 -5.312 6.499 -4.369 1.00 0.00 ATOM 24 O LEU 3 -4.235 3.154 -6.995 1.00 0.00 ATOM 25 C LEU 3 -3.289 3.354 -6.232 1.00 0.00 ATOM 26 N ALA 4 -2.977 2.507 -5.246 1.00 0.00 ATOM 27 CA ALA 4 -3.686 1.270 -5.033 1.00 0.00 ATOM 28 CB ALA 4 -2.735 0.057 -5.222 1.00 0.00 ATOM 29 O ALA 4 -3.885 1.752 -2.713 1.00 0.00 ATOM 30 C ALA 4 -4.425 1.273 -3.702 1.00 0.00 ATOM 31 N VAL 5 -5.659 0.783 -3.686 1.00 0.00 ATOM 32 CA VAL 5 -6.419 0.745 -2.436 1.00 0.00 ATOM 33 CB VAL 5 -7.597 1.732 -2.535 1.00 0.00 ATOM 34 CG1 VAL 5 -8.438 1.633 -1.259 1.00 0.00 ATOM 35 CG2 VAL 5 -7.025 3.113 -2.749 1.00 0.00 ATOM 36 O VAL 5 -7.636 -1.166 -3.201 1.00 0.00 ATOM 37 C VAL 5 -7.076 -0.619 -2.251 1.00 0.00 ATOM 38 N VAL 6 -7.015 -1.151 -1.032 1.00 0.00 ATOM 39 CA VAL 6 -7.601 -2.452 -0.705 1.00 0.00 ATOM 40 CB VAL 6 -6.530 -3.535 -0.484 1.00 0.00 ATOM 41 CG1 VAL 6 -7.041 -4.772 0.234 1.00 0.00 ATOM 42 CG2 VAL 6 -5.923 -3.860 -1.840 1.00 0.00 ATOM 43 O VAL 6 -7.849 -1.681 1.558 1.00 0.00 ATOM 44 C VAL 6 -8.302 -2.393 0.649 1.00 0.00 ATOM 45 N THR 7 -9.386 -3.158 0.786 1.00 0.00 ATOM 46 CA THR 7 -10.206 -3.119 1.997 1.00 0.00 ATOM 47 CB THR 7 -11.507 -2.331 1.756 1.00 0.00 ATOM 48 CG2 THR 7 -12.335 -2.269 3.031 1.00 0.00 ATOM 49 OG1 THR 7 -11.192 -0.996 1.341 1.00 0.00 ATOM 50 O THR 7 -10.685 -5.468 1.658 1.00 0.00 ATOM 51 C THR 7 -10.546 -4.534 2.445 1.00 0.00 ATOM 52 N GLY 8 -10.627 -4.734 3.804 1.00 0.00 ATOM 53 CA GLY 8 -11.014 -6.006 4.406 1.00 0.00 ATOM 54 O GLY 8 -11.292 -4.831 6.466 1.00 0.00 ATOM 55 C GLY 8 -11.589 -5.825 5.796 1.00 0.00 ATOM 56 N GLN 9 -12.477 -6.805 6.234 1.00 0.00 ATOM 57 CA GLN 9 -13.069 -6.706 7.560 1.00 0.00 ATOM 58 CB GLN 9 -14.260 -7.651 7.674 1.00 0.00 ATOM 59 CG GLN 9 -14.670 -7.952 9.106 1.00 0.00 ATOM 60 CD GLN 9 -15.183 -6.739 9.851 1.00 0.00 ATOM 61 OE1 GLN 9 -15.058 -6.655 11.073 1.00 0.00 ATOM 62 NE2 GLN 9 -15.777 -5.797 9.125 1.00 0.00 ATOM 63 O GLN 9 -11.366 -8.192 8.372 1.00 0.00 ATOM 64 C GLN 9 -12.004 -7.142 8.550 1.00 0.00 ATOM 65 N ILE 10 -11.779 -6.259 9.603 1.00 0.00 ATOM 66 CA ILE 10 -10.792 -6.526 10.661 1.00 0.00 ATOM 67 CB ILE 10 -10.501 -8.032 10.794 1.00 0.00 ATOM 68 CG1 ILE 10 -11.759 -8.781 11.242 1.00 0.00 ATOM 69 CG2 ILE 10 -9.406 -8.275 11.821 1.00 0.00 ATOM 70 CD1 ILE 10 -11.636 -10.286 11.156 1.00 0.00 ATOM 71 O ILE 10 -8.914 -5.852 9.306 1.00 0.00 ATOM 72 C ILE 10 -9.440 -5.886 10.431 1.00 0.00 ATOM 73 N VAL 11 -8.879 -5.368 11.517 1.00 0.00 ATOM 74 CA VAL 11 -7.580 -4.726 11.499 1.00 0.00 ATOM 75 CB VAL 11 -7.287 -4.016 12.833 1.00 0.00 ATOM 76 CG1 VAL 11 -5.858 -3.494 12.855 1.00 0.00 ATOM 77 CG2 VAL 11 -8.231 -2.840 13.031 1.00 0.00 ATOM 78 O VAL 11 -5.404 -5.281 10.590 1.00 0.00 ATOM 79 C VAL 11 -6.393 -5.653 11.269 1.00 0.00 ATOM 80 N CYS 12 -6.426 -6.878 11.815 1.00 0.00 ATOM 81 CA CYS 12 -5.353 -7.837 11.583 1.00 0.00 ATOM 82 CB CYS 12 -5.612 -9.188 12.252 1.00 0.00 ATOM 83 SG CYS 12 -5.610 -9.139 14.060 1.00 0.00 ATOM 84 O CYS 12 -4.009 -8.226 9.642 1.00 0.00 ATOM 85 C CYS 12 -5.147 -8.105 10.099 1.00 0.00 ATOM 86 N THR 13 -6.238 -8.157 9.318 1.00 0.00 ATOM 87 CA THR 13 -6.131 -8.368 7.871 1.00 0.00 ATOM 88 CB THR 13 -7.616 -8.534 7.344 1.00 0.00 ATOM 89 CG2 THR 13 -7.588 -8.848 5.849 1.00 0.00 ATOM 90 OG1 THR 13 -8.234 -9.691 7.955 1.00 0.00 ATOM 91 O THR 13 -4.668 -7.483 6.202 1.00 0.00 ATOM 92 C THR 13 -5.394 -7.246 7.161 1.00 0.00 ATOM 93 N VAL 14 -5.542 -5.962 7.686 1.00 0.00 ATOM 94 CA VAL 14 -4.857 -4.813 7.091 1.00 0.00 ATOM 95 CB VAL 14 -5.579 -3.501 7.534 1.00 0.00 ATOM 96 CG1 VAL 14 -4.691 -2.264 7.184 1.00 0.00 ATOM 97 CG2 VAL 14 -6.966 -3.413 6.896 1.00 0.00 ATOM 98 O VAL 14 -2.553 -4.469 6.621 1.00 0.00 ATOM 99 C VAL 14 -3.381 -4.808 7.446 1.00 0.00 ATOM 100 N ARG 15 -3.064 -5.145 8.701 1.00 0.00 ATOM 101 CA ARG 15 -1.677 -5.154 9.159 1.00 0.00 ATOM 102 CB ARG 15 -1.535 -5.657 10.597 1.00 0.00 ATOM 103 CG ARG 15 -2.011 -4.670 11.651 1.00 0.00 ATOM 104 CD ARG 15 -1.884 -5.251 13.049 1.00 0.00 ATOM 105 NE ARG 15 -2.383 -4.335 14.070 1.00 0.00 ATOM 106 CZ ARG 15 -2.439 -4.619 15.368 1.00 0.00 ATOM 107 NH1 ARG 15 -2.908 -3.721 16.223 1.00 0.00 ATOM 108 NH2 ARG 15 -2.023 -5.799 15.806 1.00 0.00 ATOM 109 O ARG 15 0.207 -5.744 7.790 1.00 0.00 ATOM 110 C ARG 15 -0.884 -6.084 8.247 1.00 0.00 ATOM 111 N HIS 16 -1.455 -7.280 7.948 1.00 0.00 ATOM 112 CA HIS 16 -0.792 -8.254 7.090 1.00 0.00 ATOM 113 CB HIS 16 -1.668 -9.505 7.011 1.00 0.00 ATOM 114 CG HIS 16 -1.140 -10.556 6.085 1.00 0.00 ATOM 115 CD2 HIS 16 -1.519 -11.071 4.777 1.00 0.00 ATOM 116 ND1 HIS 16 -0.033 -11.319 6.378 1.00 0.00 ATOM 117 CE1 HIS 16 0.195 -12.170 5.362 1.00 0.00 ATOM 118 NE2 HIS 16 -0.694 -12.027 4.397 1.00 0.00 ATOM 119 O HIS 16 0.408 -7.746 5.069 1.00 0.00 ATOM 120 C HIS 16 -0.661 -7.690 5.674 1.00 0.00 ATOM 121 N HIS 17 -1.810 -7.158 5.101 1.00 0.00 ATOM 122 CA HIS 17 -1.753 -6.595 3.752 1.00 0.00 ATOM 123 CB HIS 17 -3.042 -5.839 3.430 1.00 0.00 ATOM 124 CG HIS 17 -4.238 -6.726 3.261 1.00 0.00 ATOM 125 CD2 HIS 17 -4.454 -8.159 3.110 1.00 0.00 ATOM 126 ND1 HIS 17 -5.525 -6.240 3.217 1.00 0.00 ATOM 127 CE1 HIS 17 -6.377 -7.269 3.059 1.00 0.00 ATOM 128 NE2 HIS 17 -5.740 -8.423 2.993 1.00 0.00 ATOM 129 O HIS 17 0.149 -5.615 2.652 1.00 0.00 ATOM 130 C HIS 17 -0.578 -5.608 3.647 1.00 0.00 ATOM 131 N GLY 18 -0.440 -4.723 4.626 1.00 0.00 ATOM 132 CA GLY 18 0.571 -3.681 4.531 1.00 0.00 ATOM 133 O GLY 18 2.777 -3.812 3.615 1.00 0.00 ATOM 134 C GLY 18 1.979 -4.224 4.463 1.00 0.00 ATOM 135 N LEU 19 2.283 -5.171 5.351 1.00 0.00 ATOM 136 CA LEU 19 3.627 -5.718 5.436 1.00 0.00 ATOM 137 CB LEU 19 3.759 -6.631 6.655 1.00 0.00 ATOM 138 CG LEU 19 3.714 -5.947 8.023 1.00 0.00 ATOM 139 CD1 LEU 19 3.675 -6.979 9.140 1.00 0.00 ATOM 140 CD2 LEU 19 4.941 -5.072 8.227 1.00 0.00 ATOM 141 O LEU 19 5.054 -6.313 3.600 1.00 0.00 ATOM 142 C LEU 19 3.967 -6.479 4.156 1.00 0.00 ATOM 143 N ALA 20 3.026 -7.309 3.672 1.00 0.00 ATOM 144 CA ALA 20 3.246 -8.081 2.457 1.00 0.00 ATOM 145 CB ALA 20 2.050 -8.981 2.185 1.00 0.00 ATOM 146 O ALA 20 4.241 -7.432 0.349 1.00 0.00 ATOM 147 C ALA 20 3.414 -7.166 1.226 1.00 0.00 ATOM 148 N HIS 21 2.652 -6.079 1.170 1.00 0.00 ATOM 149 CA HIS 21 2.693 -5.192 0.001 1.00 0.00 ATOM 150 CB HIS 21 1.689 -4.066 0.204 1.00 0.00 ATOM 151 CG HIS 21 0.283 -4.546 0.080 1.00 0.00 ATOM 152 CD2 HIS 21 -0.212 -5.753 -0.281 1.00 0.00 ATOM 153 ND1 HIS 21 -0.805 -3.737 0.353 1.00 0.00 ATOM 154 CE1 HIS 21 -1.910 -4.429 0.129 1.00 0.00 ATOM 155 NE2 HIS 21 -1.584 -5.647 -0.258 1.00 0.00 ATOM 156 O HIS 21 4.687 -4.528 -1.194 1.00 0.00 ATOM 157 C HIS 21 4.050 -4.501 -0.127 1.00 0.00 ATOM 158 N ASP 22 4.497 -3.882 0.959 1.00 0.00 ATOM 159 CA ASP 22 5.760 -3.137 0.928 1.00 0.00 ATOM 160 CB ASP 22 5.976 -2.393 2.249 1.00 0.00 ATOM 161 CG ASP 22 5.052 -1.202 2.403 1.00 0.00 ATOM 162 OD1 ASP 22 4.425 -0.803 1.401 1.00 0.00 ATOM 163 OD2 ASP 22 4.956 -0.665 3.528 1.00 0.00 ATOM 164 O ASP 22 8.026 -3.581 0.205 1.00 0.00 ATOM 165 C ASP 22 6.997 -4.038 0.713 1.00 0.00 ATOM 166 N LYS 23 6.833 -5.372 1.077 1.00 0.00 ATOM 167 CA LYS 23 7.920 -6.323 0.884 1.00 0.00 ATOM 168 CB LYS 23 7.857 -7.431 1.936 1.00 0.00 ATOM 169 CG LYS 23 8.098 -6.950 3.357 1.00 0.00 ATOM 170 CD LYS 23 7.980 -8.093 4.354 1.00 0.00 ATOM 171 CE LYS 23 8.232 -7.614 5.776 1.00 0.00 ATOM 172 NZ LYS 23 8.147 -8.729 6.759 1.00 0.00 ATOM 173 O LYS 23 8.924 -7.568 -0.905 1.00 0.00 ATOM 174 C LYS 23 7.919 -6.994 -0.482 1.00 0.00 ATOM 175 N LEU 24 6.780 -6.945 -1.223 1.00 0.00 ATOM 176 CA LEU 24 6.677 -7.572 -2.532 1.00 0.00 ATOM 177 CB LEU 24 5.255 -8.091 -2.755 1.00 0.00 ATOM 178 CG LEU 24 4.754 -9.145 -1.766 1.00 0.00 ATOM 179 CD1 LEU 24 3.301 -9.495 -2.040 1.00 0.00 ATOM 180 CD2 LEU 24 5.579 -10.419 -1.876 1.00 0.00 ATOM 181 O LEU 24 7.684 -6.946 -4.641 1.00 0.00 ATOM 182 C LEU 24 7.063 -6.574 -3.645 1.00 0.00 ATOM 183 N LEU 25 6.667 -5.322 -3.485 1.00 0.00 ATOM 184 CA LEU 25 6.915 -4.304 -4.493 1.00 0.00 ATOM 185 CB LEU 25 5.606 -3.762 -5.113 1.00 0.00 ATOM 186 CG LEU 25 4.652 -4.822 -5.687 1.00 0.00 ATOM 187 CD1 LEU 25 3.439 -4.126 -6.297 1.00 0.00 ATOM 188 CD2 LEU 25 5.331 -5.770 -6.714 1.00 0.00 ATOM 189 O LEU 25 7.591 -2.786 -2.758 1.00 0.00 ATOM 190 C LEU 25 7.597 -3.049 -3.959 1.00 0.00 ATOM 191 N MET 26 8.165 -2.289 -4.983 1.00 0.00 ATOM 192 CA MET 26 8.839 -1.040 -4.654 1.00 0.00 ATOM 193 CB MET 26 10.376 -1.319 -5.149 1.00 0.00 ATOM 194 CG MET 26 10.468 -1.035 -6.641 1.00 0.00 ATOM 195 SD MET 26 12.025 -1.598 -7.381 1.00 0.00 ATOM 196 CE MET 26 13.159 -0.332 -6.785 1.00 0.00 ATOM 197 O MET 26 7.530 0.728 -5.625 1.00 0.00 ATOM 198 C MET 26 7.756 0.025 -4.630 1.00 0.00 ATOM 199 N VAL 27 7.075 0.106 -3.492 1.00 0.00 ATOM 200 CA VAL 27 5.948 1.018 -3.299 1.00 0.00 ATOM 201 CB VAL 27 4.605 0.264 -3.350 1.00 0.00 ATOM 202 CG1 VAL 27 4.412 -0.387 -4.712 1.00 0.00 ATOM 203 CG2 VAL 27 4.566 -0.824 -2.289 1.00 0.00 ATOM 204 O VAL 27 6.760 1.256 -1.046 1.00 0.00 ATOM 205 C VAL 27 6.030 1.702 -1.933 1.00 0.00 ATOM 206 N GLU 28 5.249 2.770 -1.773 1.00 0.00 ATOM 207 CA GLU 28 5.117 3.495 -0.505 1.00 0.00 ATOM 208 CB GLU 28 5.569 4.971 -0.606 1.00 0.00 ATOM 209 CG GLU 28 6.897 5.065 -1.273 1.00 0.00 ATOM 210 CD GLU 28 8.014 5.022 -0.227 1.00 0.00 ATOM 211 OE1 GLU 28 7.835 5.382 0.955 1.00 0.00 ATOM 212 OE2 GLU 28 9.083 4.589 -0.675 1.00 0.00 ATOM 213 O GLU 28 2.735 3.680 -0.704 1.00 0.00 ATOM 214 C GLU 28 3.685 3.278 -0.034 1.00 0.00 ATOM 215 N MET 29 3.616 2.737 1.246 1.00 0.00 ATOM 216 CA MET 29 2.327 2.710 1.927 1.00 0.00 ATOM 217 CB MET 29 2.349 1.701 3.078 1.00 0.00 ATOM 218 CG MET 29 1.065 1.659 3.891 1.00 0.00 ATOM 219 SD MET 29 1.015 0.270 5.038 1.00 0.00 ATOM 220 CE MET 29 -0.347 0.753 6.097 1.00 0.00 ATOM 221 O MET 29 3.012 4.644 3.108 1.00 0.00 ATOM 222 C MET 29 2.130 4.128 2.442 1.00 0.00 ATOM 223 N ILE 30 1.056 4.785 2.013 1.00 0.00 ATOM 224 CA ILE 30 0.847 6.205 2.322 1.00 0.00 ATOM 225 CB ILE 30 0.174 6.943 1.150 1.00 0.00 ATOM 226 CG1 ILE 30 1.025 6.823 -0.115 1.00 0.00 ATOM 227 CG2 ILE 30 0.004 8.419 1.478 1.00 0.00 ATOM 228 CD1 ILE 30 2.421 7.389 0.032 1.00 0.00 ATOM 229 O ILE 30 0.344 7.081 4.503 1.00 0.00 ATOM 230 C ILE 30 -0.040 6.398 3.553 1.00 0.00 ATOM 231 N ASP 31 -1.160 5.635 3.574 1.00 0.00 ATOM 232 CA ASP 31 -2.117 5.709 4.673 1.00 0.00 ATOM 233 CB ASP 31 -2.841 7.057 4.689 1.00 0.00 ATOM 234 CG ASP 31 -3.686 7.289 3.462 1.00 0.00 ATOM 235 OD1 ASP 31 -3.818 6.370 2.637 1.00 0.00 ATOM 236 OD2 ASP 31 -4.258 8.385 3.262 1.00 0.00 ATOM 237 O ASP 31 -3.059 3.655 3.859 1.00 0.00 ATOM 238 C ASP 31 -3.041 4.512 4.763 1.00 0.00 ATOM 239 N PRO 32 -3.853 4.506 5.907 1.00 0.00 ATOM 240 CA PRO 32 -4.944 3.548 6.061 1.00 0.00 ATOM 241 CB PRO 32 -4.406 2.532 7.071 1.00 0.00 ATOM 242 CG PRO 32 -3.434 3.307 7.898 1.00 0.00 ATOM 243 CD PRO 32 -2.791 4.296 6.966 1.00 0.00 ATOM 244 O PRO 32 -6.026 5.305 7.240 1.00 0.00 ATOM 245 C PRO 32 -6.172 4.275 6.589 1.00 0.00 ATOM 246 N GLN 33 -7.321 3.669 6.349 1.00 0.00 ATOM 247 CA GLN 33 -8.597 4.238 6.821 1.00 0.00 ATOM 248 CB GLN 33 -9.483 4.726 5.662 1.00 0.00 ATOM 249 CG GLN 33 -8.795 5.778 4.860 1.00 0.00 ATOM 250 CD GLN 33 -9.402 6.051 3.461 1.00 0.00 ATOM 251 OE1 GLN 33 -10.356 5.375 3.087 1.00 0.00 ATOM 252 NE2 GLN 33 -8.793 7.065 2.862 1.00 0.00 ATOM 253 O GLN 33 -9.611 2.108 7.191 1.00 0.00 ATOM 254 C GLN 33 -9.383 3.219 7.646 1.00 0.00 ATOM 255 N GLY 34 -9.842 3.642 8.820 1.00 0.00 ATOM 256 CA GLY 34 -10.843 2.915 9.581 1.00 0.00 ATOM 257 O GLY 34 -13.147 3.677 9.765 1.00 0.00 ATOM 258 C GLY 34 -12.256 3.150 9.060 1.00 0.00 ATOM 259 N ASN 35 -12.462 2.719 7.802 1.00 0.00 ATOM 260 CA ASN 35 -13.811 2.854 7.189 1.00 0.00 ATOM 261 CB ASN 35 -13.775 2.442 5.742 1.00 0.00 ATOM 262 CG ASN 35 -12.797 3.274 4.946 1.00 0.00 ATOM 263 ND2 ASN 35 -11.988 2.616 4.125 1.00 0.00 ATOM 264 OD1 ASN 35 -12.773 4.499 5.061 1.00 0.00 ATOM 265 O ASN 35 -14.201 1.051 8.754 1.00 0.00 ATOM 266 C ASN 35 -14.648 2.050 8.172 1.00 0.00 ATOM 267 N PRO 36 -15.937 2.499 8.499 1.00 0.00 ATOM 268 CA PRO 36 -16.752 1.809 9.471 1.00 0.00 ATOM 269 CB PRO 36 -18.066 2.594 9.473 1.00 0.00 ATOM 270 CG PRO 36 -17.697 3.945 8.962 1.00 0.00 ATOM 271 CD PRO 36 -16.598 3.725 7.959 1.00 0.00 ATOM 272 O PRO 36 -16.635 -0.304 8.337 1.00 0.00 ATOM 273 C PRO 36 -17.124 0.348 9.260 1.00 0.00 ATOM 274 N ASP 37 -17.914 -0.164 10.177 1.00 0.00 ATOM 275 CA ASP 37 -18.386 -1.544 10.149 1.00 0.00 ATOM 276 CB ASP 37 -20.024 -0.903 9.555 1.00 0.00 ATOM 277 CG ASP 37 -19.874 -0.788 8.035 1.00 0.00 ATOM 278 OD1 ASP 37 -18.808 -1.107 7.469 1.00 0.00 ATOM 279 OD2 ASP 37 -20.859 -0.362 7.391 1.00 0.00 ATOM 280 O ASP 37 -17.276 -3.591 9.537 1.00 0.00 ATOM 281 C ASP 37 -17.221 -2.536 10.174 1.00 0.00 ATOM 282 N GLY 38 -16.168 -2.153 10.911 1.00 0.00 ATOM 283 CA GLY 38 -15.003 -3.012 11.027 1.00 0.00 ATOM 284 O GLY 38 -13.209 -3.923 9.726 1.00 0.00 ATOM 285 C GLY 38 -14.186 -3.169 9.756 1.00 0.00 ATOM 286 N GLN 39 -14.578 -2.366 8.696 1.00 0.00 ATOM 287 CA GLN 39 -13.832 -2.454 7.449 1.00 0.00 ATOM 288 CB GLN 39 -14.678 -1.811 6.419 1.00 0.00 ATOM 289 CG GLN 39 -15.536 -2.917 5.821 1.00 0.00 ATOM 290 CD GLN 39 -16.541 -2.384 4.818 1.00 0.00 ATOM 291 OE1 GLN 39 -16.170 -1.768 3.820 1.00 0.00 ATOM 292 NE2 GLN 39 -17.826 -2.609 5.071 1.00 0.00 ATOM 293 O GLN 39 -12.862 -0.283 7.483 1.00 0.00 ATOM 294 C GLN 39 -12.615 -1.505 7.358 1.00 0.00 ATOM 295 N CYS 40 -11.464 -1.998 6.997 1.00 0.00 ATOM 296 CA CYS 40 -10.290 -1.100 6.910 1.00 0.00 ATOM 297 CB CYS 40 -9.216 -1.696 7.820 1.00 0.00 ATOM 298 SG CYS 40 -9.650 -1.716 9.574 1.00 0.00 ATOM 299 O CYS 40 -9.743 -2.054 4.782 1.00 0.00 ATOM 300 C CYS 40 -9.777 -1.030 5.476 1.00 0.00 ATOM 301 N ALA 41 -9.239 0.135 5.107 1.00 0.00 ATOM 302 CA ALA 41 -8.655 0.404 3.775 1.00 0.00 ATOM 303 CB ALA 41 -9.315 1.606 3.119 1.00 0.00 ATOM 304 O ALA 41 -6.776 1.364 4.867 1.00 0.00 ATOM 305 C ALA 41 -7.175 0.720 3.908 1.00 0.00 ATOM 306 N VAL 42 -6.372 0.245 2.947 1.00 0.00 ATOM 307 CA VAL 42 -4.961 0.555 2.862 1.00 0.00 ATOM 308 CB VAL 42 -4.078 -0.722 2.958 1.00 0.00 ATOM 309 CG1 VAL 42 -2.599 -0.391 2.791 1.00 0.00 ATOM 310 CG2 VAL 42 -4.300 -1.395 4.280 1.00 0.00 ATOM 311 O VAL 42 -5.155 0.748 0.480 1.00 0.00 ATOM 312 C VAL 42 -4.677 1.215 1.516 1.00 0.00 ATOM 313 N ALA 43 -3.904 2.314 1.533 1.00 0.00 ATOM 314 CA ALA 43 -3.545 3.022 0.307 1.00 0.00 ATOM 315 CB ALA 43 -4.028 4.460 0.403 1.00 0.00 ATOM 316 O ALA 43 -1.296 3.562 0.940 1.00 0.00 ATOM 317 C ALA 43 -2.042 3.083 0.085 1.00 0.00 ATOM 318 N ILE 44 -1.647 2.635 -1.176 1.00 0.00 ATOM 319 CA ILE 44 -0.253 2.559 -1.589 1.00 0.00 ATOM 320 CB ILE 44 0.202 1.117 -1.880 1.00 0.00 ATOM 321 CG1 ILE 44 -0.653 0.500 -2.989 1.00 0.00 ATOM 322 CG2 ILE 44 0.069 0.255 -0.633 1.00 0.00 ATOM 323 CD1 ILE 44 -0.144 -0.837 -3.482 1.00 0.00 ATOM 324 O ILE 44 -0.989 3.613 -3.630 1.00 0.00 ATOM 325 C ILE 44 -0.041 3.372 -2.872 1.00 0.00 ATOM 326 N ASP 45 1.217 3.754 -3.117 1.00 0.00 ATOM 327 CA ASP 45 1.634 4.486 -4.318 1.00 0.00 ATOM 328 CB ASP 45 1.740 5.931 -3.966 1.00 0.00 ATOM 329 CG ASP 45 0.403 6.504 -3.513 1.00 0.00 ATOM 330 OD1 ASP 45 -0.510 6.704 -4.370 1.00 0.00 ATOM 331 OD2 ASP 45 0.185 6.782 -2.324 1.00 0.00 ATOM 332 O ASP 45 3.756 3.355 -4.202 1.00 0.00 ATOM 333 C ASP 45 2.900 3.882 -4.920 1.00 0.00 ATOM 334 N ASN 46 3.029 3.978 -6.248 1.00 0.00 ATOM 335 CA ASN 46 4.190 3.431 -6.938 1.00 0.00 ATOM 336 CB ASN 46 3.817 3.031 -8.367 1.00 0.00 ATOM 337 CG ASN 46 4.951 2.337 -9.092 1.00 0.00 ATOM 338 ND2 ASN 46 5.333 2.876 -10.245 1.00 0.00 ATOM 339 OD1 ASN 46 5.478 1.328 -8.621 1.00 0.00 ATOM 340 O ASN 46 5.465 5.175 -7.998 1.00 0.00 ATOM 341 C ASN 46 5.355 4.412 -7.032 1.00 0.00 ATOM 342 N ILE 47 6.250 4.361 -6.055 1.00 0.00 ATOM 343 CA ILE 47 7.417 5.240 -6.023 1.00 0.00 ATOM 344 CB ILE 47 7.581 5.903 -4.636 1.00 0.00 ATOM 345 CG1 ILE 47 6.398 6.857 -4.381 1.00 0.00 ATOM 346 CG2 ILE 47 8.907 6.655 -4.562 1.00 0.00 ATOM 347 CD1 ILE 47 6.457 7.607 -3.032 1.00 0.00 ATOM 348 O ILE 47 8.911 3.391 -5.828 1.00 0.00 ATOM 349 C ILE 47 8.688 4.480 -6.354 1.00 0.00 ATOM 350 N GLY 48 9.524 5.086 -7.143 1.00 0.00 ATOM 351 CA GLY 48 10.800 4.485 -7.482 1.00 0.00 ATOM 352 O GLY 48 11.741 3.024 -9.086 1.00 0.00 ATOM 353 C GLY 48 10.707 3.412 -8.550 1.00 0.00 ATOM 354 N ALA 49 9.376 3.042 -8.868 1.00 0.00 ATOM 355 CA ALA 49 9.152 2.091 -9.951 1.00 0.00 ATOM 356 CB ALA 49 8.027 1.091 -9.729 1.00 0.00 ATOM 357 O ALA 49 8.577 4.174 -11.061 1.00 0.00 ATOM 358 C ALA 49 8.951 3.004 -11.162 1.00 0.00 ATOM 359 N GLY 50 9.190 2.401 -12.393 1.00 0.00 ATOM 360 CA GLY 50 9.000 3.163 -13.635 1.00 0.00 ATOM 361 O GLY 50 7.161 3.801 -15.031 1.00 0.00 ATOM 362 C GLY 50 7.671 2.915 -14.333 1.00 0.00 ATOM 363 N THR 51 7.125 1.703 -14.205 1.00 0.00 ATOM 364 CA THR 51 5.910 1.345 -14.940 1.00 0.00 ATOM 365 CB THR 51 6.175 0.028 -15.775 1.00 0.00 ATOM 366 CG2 THR 51 7.355 0.189 -16.725 1.00 0.00 ATOM 367 OG1 THR 51 6.442 -1.041 -14.860 1.00 0.00 ATOM 368 O THR 51 3.549 1.111 -14.704 1.00 0.00 ATOM 369 C THR 51 4.635 1.139 -14.135 1.00 0.00 ATOM 370 N GLY 52 4.776 0.935 -12.841 1.00 0.00 ATOM 371 CA GLY 52 3.605 0.701 -12.010 1.00 0.00 ATOM 372 O GLY 52 2.105 -1.067 -11.471 1.00 0.00 ATOM 373 C GLY 52 3.164 -0.754 -12.033 1.00 0.00 ATOM 374 N GLU 53 3.918 -1.619 -12.718 1.00 0.00 ATOM 375 CA GLU 53 3.580 -3.042 -12.753 1.00 0.00 ATOM 376 CB GLU 53 4.591 -3.852 -13.569 1.00 0.00 ATOM 377 CG GLU 53 4.228 -5.320 -13.721 1.00 0.00 ATOM 378 CD GLU 53 5.199 -6.069 -14.612 1.00 0.00 ATOM 379 OE1 GLU 53 6.174 -5.447 -15.084 1.00 0.00 ATOM 380 OE2 GLU 53 4.986 -7.279 -14.838 1.00 0.00 ATOM 381 O GLU 53 2.931 -4.385 -10.873 1.00 0.00 ATOM 382 C GLU 53 3.658 -3.482 -11.309 1.00 0.00 ATOM 383 N TRP 54 4.584 -2.781 -10.539 1.00 0.00 ATOM 384 CA TRP 54 4.730 -3.101 -9.117 1.00 0.00 ATOM 385 CB TRP 54 5.823 -2.240 -8.483 1.00 0.00 ATOM 386 CG TRP 54 7.208 -2.625 -8.901 1.00 0.00 ATOM 387 CD1 TRP 54 8.037 -1.930 -9.734 1.00 0.00 ATOM 388 CD2 TRP 54 7.930 -3.800 -8.507 1.00 0.00 ATOM 389 CE2 TRP 54 9.188 -3.749 -9.139 1.00 0.00 ATOM 390 CE3 TRP 54 7.634 -4.888 -7.680 1.00 0.00 ATOM 391 NE1 TRP 54 9.229 -2.598 -9.883 1.00 0.00 ATOM 392 CZ2 TRP 54 10.148 -4.745 -8.971 1.00 0.00 ATOM 393 CZ3 TRP 54 8.590 -5.873 -7.517 1.00 0.00 ATOM 394 CH2 TRP 54 9.832 -5.797 -8.157 1.00 0.00 ATOM 395 O TRP 54 2.958 -3.770 -7.637 1.00 0.00 ATOM 396 C TRP 54 3.380 -2.924 -8.424 1.00 0.00 ATOM 397 N VAL 55 2.712 -1.813 -8.710 1.00 0.00 ATOM 398 CA VAL 55 1.412 -1.509 -8.124 1.00 0.00 ATOM 399 CB VAL 55 0.879 -0.160 -8.604 1.00 0.00 ATOM 400 CG1 VAL 55 -0.573 0.032 -8.164 1.00 0.00 ATOM 401 CG2 VAL 55 1.752 0.947 -8.029 1.00 0.00 ATOM 402 O VAL 55 -0.302 -3.129 -7.539 1.00 0.00 ATOM 403 C VAL 55 0.338 -2.579 -8.444 1.00 0.00 ATOM 404 N LEU 56 0.090 -2.960 -9.771 1.00 0.00 ATOM 405 CA LEU 56 -0.883 -3.988 -10.153 1.00 0.00 ATOM 406 CB LEU 56 -0.898 -4.120 -11.676 1.00 0.00 ATOM 407 CG LEU 56 -1.517 -2.955 -12.452 1.00 0.00 ATOM 408 CD1 LEU 56 -1.306 -3.130 -13.947 1.00 0.00 ATOM 409 CD2 LEU 56 -3.015 -2.871 -12.191 1.00 0.00 ATOM 410 O LEU 56 -1.381 -6.125 -9.138 1.00 0.00 ATOM 411 C LEU 56 -0.510 -5.350 -9.570 1.00 0.00 ATOM 412 N LEU 57 0.779 -5.673 -9.622 1.00 0.00 ATOM 413 CA LEU 57 1.264 -6.938 -9.089 1.00 0.00 ATOM 414 CB LEU 57 2.758 -7.102 -9.372 1.00 0.00 ATOM 415 CG LEU 57 3.411 -8.385 -8.854 1.00 0.00 ATOM 416 CD1 LEU 57 2.780 -9.608 -9.504 1.00 0.00 ATOM 417 CD2 LEU 57 4.898 -8.396 -9.167 1.00 0.00 ATOM 418 O LEU 57 0.481 -8.084 -7.131 1.00 0.00 ATOM 419 C LEU 57 0.931 -7.041 -7.591 1.00 0.00 ATOM 420 N VAL 58 0.997 -5.881 -6.790 1.00 0.00 ATOM 421 CA VAL 58 0.565 -5.806 -5.388 1.00 0.00 ATOM 422 CB VAL 58 0.877 -4.457 -4.715 1.00 0.00 ATOM 423 CG1 VAL 58 0.288 -4.413 -3.313 1.00 0.00 ATOM 424 CG2 VAL 58 2.379 -4.248 -4.612 1.00 0.00 ATOM 425 O VAL 58 -1.326 -6.732 -4.259 1.00 0.00 ATOM 426 C VAL 58 -0.937 -6.028 -5.180 1.00 0.00 ATOM 427 N SER 59 -1.749 -5.410 -6.021 1.00 0.00 ATOM 428 CA SER 59 -3.203 -5.567 -5.921 1.00 0.00 ATOM 429 CB SER 59 -3.903 -4.649 -6.926 1.00 0.00 ATOM 430 OG SER 59 -3.650 -3.286 -6.633 1.00 0.00 ATOM 431 O SER 59 -4.469 -7.559 -5.431 1.00 0.00 ATOM 432 C SER 59 -3.639 -7.014 -6.169 1.00 0.00 ATOM 433 N GLY 60 -3.048 -7.649 -7.168 1.00 0.00 ATOM 434 CA GLY 60 -3.288 -9.059 -7.423 1.00 0.00 ATOM 435 O GLY 60 -3.568 -10.741 -5.745 1.00 0.00 ATOM 436 C GLY 60 -2.835 -9.885 -6.228 1.00 0.00 ATOM 437 N SER 61 -1.579 -9.641 -5.673 1.00 0.00 ATOM 438 CA SER 61 -1.069 -10.379 -4.511 1.00 0.00 ATOM 439 CB SER 61 0.339 -9.926 -4.123 1.00 0.00 ATOM 440 OG SER 61 1.281 -10.276 -5.122 1.00 0.00 ATOM 441 O SER 61 -2.257 -11.109 -2.538 1.00 0.00 ATOM 442 C SER 61 -1.974 -10.165 -3.286 1.00 0.00 ATOM 443 N SER 62 -2.438 -8.930 -3.094 1.00 0.00 ATOM 444 CA SER 62 -3.289 -8.579 -1.954 1.00 0.00 ATOM 445 CB SER 62 -3.540 -7.073 -1.925 1.00 0.00 ATOM 446 OG SER 62 -4.230 -6.644 -3.084 1.00 0.00 ATOM 447 O SER 62 -5.190 -9.707 -1.028 1.00 0.00 ATOM 448 C SER 62 -4.654 -9.243 -2.041 1.00 0.00 ATOM 449 N ALA 63 -5.227 -9.275 -3.245 1.00 0.00 ATOM 450 CA ALA 63 -6.496 -9.990 -3.483 1.00 0.00 ATOM 451 CB ALA 63 -6.864 -9.938 -4.958 1.00 0.00 ATOM 452 O ALA 63 -7.186 -12.002 -2.314 1.00 0.00 ATOM 453 C ALA 63 -6.374 -11.473 -3.090 1.00 0.00 ATOM 454 N ARG 64 -5.347 -12.116 -3.617 1.00 0.00 ATOM 455 CA ARG 64 -5.109 -13.523 -3.334 1.00 0.00 ATOM 456 CB ARG 64 -3.934 -14.063 -4.153 1.00 0.00 ATOM 457 CG ARG 64 -4.209 -14.153 -5.646 1.00 0.00 ATOM 458 CD ARG 64 -2.978 -14.620 -6.405 1.00 0.00 ATOM 459 NE ARG 64 -3.223 -14.708 -7.843 1.00 0.00 ATOM 460 CZ ARG 64 -2.294 -15.015 -8.742 1.00 0.00 ATOM 461 NH1 ARG 64 -2.609 -15.070 -10.029 1.00 0.00 ATOM 462 NH2 ARG 64 -1.051 -15.266 -8.353 1.00 0.00 ATOM 463 O ARG 64 -5.340 -14.751 -1.294 1.00 0.00 ATOM 464 C ARG 64 -4.857 -13.766 -1.851 1.00 0.00 ATOM 465 N GLN 65 -4.112 -12.881 -1.208 1.00 0.00 ATOM 466 CA GLN 65 -3.831 -13.041 0.219 1.00 0.00 ATOM 467 CB GLN 65 -2.843 -12.036 0.742 1.00 0.00 ATOM 468 CG GLN 65 -1.441 -12.217 0.172 1.00 0.00 ATOM 469 CD GLN 65 -0.969 -13.663 0.205 1.00 0.00 ATOM 470 OE1 GLN 65 -1.006 -14.317 1.244 1.00 0.00 ATOM 471 NE2 GLN 65 -0.527 -14.170 -0.940 1.00 0.00 ATOM 472 O GLN 65 -5.355 -13.736 1.942 1.00 0.00 ATOM 473 C GLN 65 -5.121 -12.942 1.030 1.00 0.00 ATOM 474 N ALA 66 -5.960 -11.982 0.676 1.00 0.00 ATOM 475 CA ALA 66 -7.222 -11.805 1.386 1.00 0.00 ATOM 476 CB ALA 66 -7.993 -10.641 0.784 1.00 0.00 ATOM 477 O ALA 66 -8.817 -13.402 2.225 1.00 0.00 ATOM 478 C ALA 66 -8.121 -13.038 1.271 1.00 0.00 ATOM 479 N HIS 67 -8.066 -13.621 0.116 1.00 0.00 ATOM 480 CA HIS 67 -8.858 -14.826 -0.127 1.00 0.00 ATOM 481 CB HIS 67 -8.779 -15.233 -1.600 1.00 0.00 ATOM 482 CG HIS 67 -9.505 -14.306 -2.524 1.00 0.00 ATOM 483 CD2 HIS 67 -9.127 -13.425 -3.620 1.00 0.00 ATOM 484 ND1 HIS 67 -10.869 -14.115 -2.466 1.00 0.00 ATOM 485 CE1 HIS 67 -11.228 -13.230 -3.414 1.00 0.00 ATOM 486 NE2 HIS 67 -10.188 -12.813 -4.109 1.00 0.00 ATOM 487 O HIS 67 -9.127 -16.902 1.047 1.00 0.00 ATOM 488 C HIS 67 -8.365 -15.996 0.727 1.00 0.00 ATOM 489 N LYS 68 -7.037 -16.012 1.186 1.00 0.00 ATOM 490 CA LYS 68 -6.482 -17.046 2.053 1.00 0.00 ATOM 491 CB LYS 68 -5.032 -16.781 2.370 1.00 0.00 ATOM 492 CG LYS 68 -4.131 -16.808 1.137 1.00 0.00 ATOM 493 CD LYS 68 -4.232 -18.134 0.390 1.00 0.00 ATOM 494 CE LYS 68 -3.851 -19.303 1.284 1.00 0.00 ATOM 495 NZ LYS 68 -3.753 -20.579 0.522 1.00 0.00 ATOM 496 O LYS 68 -7.272 -18.116 4.046 1.00 0.00 ATOM 497 C LYS 68 -7.086 -17.054 3.456 1.00 0.00 ATOM 498 N SER 69 -7.431 -15.876 3.963 1.00 0.00 ATOM 499 CA SER 69 -8.084 -15.752 5.258 1.00 0.00 ATOM 500 CB SER 69 -8.312 -14.267 5.595 1.00 0.00 ATOM 501 OG SER 69 -9.369 -13.750 4.806 1.00 0.00 ATOM 502 O SER 69 -9.968 -16.834 4.205 1.00 0.00 ATOM 503 C SER 69 -9.438 -16.475 5.268 1.00 0.00 ATOM 504 N GLU 70 -9.956 -16.745 6.460 1.00 0.00 ATOM 505 CA GLU 70 -11.188 -17.550 6.590 1.00 0.00 ATOM 506 CB GLU 70 -11.547 -17.829 7.999 1.00 0.00 ATOM 507 CG GLU 70 -10.620 -18.884 8.601 1.00 0.00 ATOM 508 CD GLU 70 -10.880 -19.251 10.048 1.00 0.00 ATOM 509 OE1 GLU 70 -11.632 -18.533 10.732 1.00 0.00 ATOM 510 OE2 GLU 70 -10.311 -20.273 10.511 1.00 0.00 ATOM 511 O GLU 70 -12.916 -17.316 4.983 1.00 0.00 ATOM 512 C GLU 70 -12.355 -16.811 5.946 1.00 0.00 ATOM 513 N THR 71 -12.567 -15.542 6.325 1.00 0.00 ATOM 514 CA THR 71 -13.615 -14.724 5.714 1.00 0.00 ATOM 515 CB THR 71 -14.956 -14.888 6.454 1.00 0.00 ATOM 516 CG2 THR 71 -15.427 -16.331 6.388 1.00 0.00 ATOM 517 OG1 THR 71 -14.794 -14.514 7.829 1.00 0.00 ATOM 518 O THR 71 -13.944 -12.428 6.376 1.00 0.00 ATOM 519 C THR 71 -13.255 -13.239 5.743 1.00 0.00 ATOM 520 N SER 72 -12.141 -12.838 4.988 1.00 0.00 ATOM 521 CA SER 72 -11.798 -11.413 4.923 1.00 0.00 ATOM 522 CB SER 72 -10.754 -11.064 5.986 1.00 0.00 ATOM 523 OG SER 72 -11.286 -11.211 7.291 1.00 0.00 ATOM 524 O SER 72 -10.100 -10.439 3.482 1.00 0.00 ATOM 525 C SER 72 -11.231 -10.968 3.595 1.00 0.00 ATOM 526 N PRO 73 -12.039 -11.053 2.540 1.00 0.00 ATOM 527 CA PRO 73 -11.615 -10.639 1.210 1.00 0.00 ATOM 528 CB PRO 73 -12.714 -11.129 0.294 1.00 0.00 ATOM 529 CG PRO 73 -13.882 -11.426 1.179 1.00 0.00 ATOM 530 CD PRO 73 -13.289 -11.886 2.483 1.00 0.00 ATOM 531 O PRO 73 -12.458 -8.472 1.766 1.00 0.00 ATOM 532 C PRO 73 -11.767 -9.128 1.025 1.00 0.00 ATOM 533 N VAL 74 -11.196 -8.641 -0.063 1.00 0.00 ATOM 534 CA VAL 74 -11.378 -7.209 -0.414 1.00 0.00 ATOM 535 CB VAL 74 -10.092 -6.418 -0.075 1.00 0.00 ATOM 536 CG1 VAL 74 -9.683 -6.582 1.406 1.00 0.00 ATOM 537 CG2 VAL 74 -8.987 -6.772 -0.992 1.00 0.00 ATOM 538 O VAL 74 -11.285 -7.787 -2.741 1.00 0.00 ATOM 539 C VAL 74 -11.656 -6.981 -1.887 1.00 0.00 ATOM 540 N ASP 75 -12.610 -5.848 -1.505 1.00 0.00 ATOM 541 CA ASP 75 -12.645 -4.845 -2.549 1.00 0.00 ATOM 542 CB ASP 75 -13.592 -3.705 -2.166 1.00 0.00 ATOM 543 CG ASP 75 -15.050 -4.108 -2.249 1.00 0.00 ATOM 544 OD1 ASP 75 -15.336 -5.203 -2.779 1.00 0.00 ATOM 545 OD2 ASP 75 -15.909 -3.329 -1.786 1.00 0.00 ATOM 546 O ASP 75 -10.540 -3.963 -1.706 1.00 0.00 ATOM 547 C ASP 75 -11.267 -4.181 -2.710 1.00 0.00 ATOM 548 N LEU 76 -10.873 -3.953 -3.972 1.00 0.00 ATOM 549 CA LEU 76 -9.603 -3.286 -4.308 1.00 0.00 ATOM 550 CB LEU 76 -8.552 -4.377 -4.512 1.00 0.00 ATOM 551 CG LEU 76 -8.847 -5.406 -5.607 1.00 0.00 ATOM 552 CD1 LEU 76 -8.378 -4.898 -6.962 1.00 0.00 ATOM 553 CD2 LEU 76 -8.133 -6.718 -5.317 1.00 0.00 ATOM 554 O LEU 76 -10.524 -2.886 -6.495 1.00 0.00 ATOM 555 C LEU 76 -9.734 -2.526 -5.625 1.00 0.00 ATOM 556 N CYS 77 -8.916 -1.496 -5.747 1.00 0.00 ATOM 557 CA CYS 77 -8.889 -0.684 -6.956 1.00 0.00 ATOM 558 CB CYS 77 -9.891 0.501 -6.849 1.00 0.00 ATOM 559 SG CYS 77 -9.470 1.732 -5.573 1.00 0.00 ATOM 560 O CYS 77 -6.631 -0.123 -6.286 1.00 0.00 ATOM 561 C CYS 77 -7.462 -0.195 -7.214 1.00 0.00 ATOM 562 N VAL 78 -7.199 0.120 -8.487 1.00 0.00 ATOM 563 CA VAL 78 -5.973 0.819 -8.928 1.00 0.00 ATOM 564 CB VAL 78 -5.086 -0.091 -9.798 1.00 0.00 ATOM 565 CG1 VAL 78 -3.850 0.660 -10.267 1.00 0.00 ATOM 566 CG2 VAL 78 -4.636 -1.311 -9.009 1.00 0.00 ATOM 567 O VAL 78 -7.182 1.956 -10.661 1.00 0.00 ATOM 568 C VAL 78 -6.358 2.052 -9.740 1.00 0.00 ATOM 569 N ILE 79 -5.777 3.201 -9.372 1.00 0.00 ATOM 570 CA ILE 79 -5.944 4.474 -10.076 1.00 0.00 ATOM 571 CB ILE 79 -6.426 5.501 -9.040 1.00 0.00 ATOM 572 CG1 ILE 79 -7.747 5.007 -8.442 1.00 0.00 ATOM 573 CG2 ILE 79 -6.596 6.907 -9.663 1.00 0.00 ATOM 574 CD1 ILE 79 -8.171 5.776 -7.133 1.00 0.00 ATOM 575 O ILE 79 -3.624 5.070 -9.950 1.00 0.00 ATOM 576 C ILE 79 -4.572 4.785 -10.673 1.00 0.00 ATOM 577 N GLY 80 -4.431 4.649 -11.980 1.00 0.00 ATOM 578 CA GLY 80 -3.136 4.882 -12.625 1.00 0.00 ATOM 579 O GLY 80 -1.267 6.356 -12.400 1.00 0.00 ATOM 580 C GLY 80 -2.506 6.257 -12.389 1.00 0.00 ATOM 581 N ILE 81 -3.208 7.276 -12.354 1.00 0.00 ATOM 582 CA ILE 81 -2.757 8.663 -12.206 1.00 0.00 ATOM 583 CB ILE 81 -3.267 9.552 -13.356 1.00 0.00 ATOM 584 CG1 ILE 81 -2.795 9.000 -14.703 1.00 0.00 ATOM 585 CG2 ILE 81 -2.743 10.971 -13.205 1.00 0.00 ATOM 586 CD1 ILE 81 -3.358 9.739 -15.896 1.00 0.00 ATOM 587 O ILE 81 -4.147 10.131 -10.905 1.00 0.00 ATOM 588 C ILE 81 -3.253 9.289 -10.903 1.00 0.00 ATOM 589 N VAL 82 -2.586 8.976 -9.829 1.00 0.00 ATOM 590 CA VAL 82 -3.042 9.405 -8.508 1.00 0.00 ATOM 591 CB VAL 82 -2.671 8.427 -7.344 1.00 0.00 ATOM 592 CG1 VAL 82 -1.206 8.272 -7.294 1.00 0.00 ATOM 593 CG2 VAL 82 -3.099 8.999 -5.967 1.00 0.00 ATOM 594 O VAL 82 -1.759 11.396 -8.317 1.00 0.00 ATOM 595 C VAL 82 -2.825 10.830 -8.065 1.00 0.00 ATOM 596 N ASP 83 -3.788 11.397 -7.481 1.00 0.00 ATOM 597 CA ASP 83 -3.575 12.768 -7.015 1.00 0.00 ATOM 598 CB ASP 83 -4.849 13.320 -6.372 1.00 0.00 ATOM 599 CG ASP 83 -5.930 13.624 -7.389 1.00 0.00 ATOM 600 OD1 ASP 83 -5.632 13.587 -8.602 1.00 0.00 ATOM 601 OD2 ASP 83 -7.076 13.901 -6.975 1.00 0.00 ATOM 602 O ASP 83 -2.221 11.958 -5.209 1.00 0.00 ATOM 603 C ASP 83 -2.456 12.891 -5.978 1.00 0.00 ATOM 604 N GLU 84 -1.787 14.121 -5.944 1.00 0.00 ATOM 605 CA GLU 84 -0.671 14.333 -5.009 1.00 0.00 ATOM 606 CB GLU 84 0.659 13.962 -5.668 1.00 0.00 ATOM 607 CG GLU 84 1.021 14.825 -6.866 1.00 0.00 ATOM 608 CD GLU 84 2.289 14.364 -7.556 1.00 0.00 ATOM 609 OE1 GLU 84 2.893 13.376 -7.086 1.00 0.00 ATOM 610 OE2 GLU 84 2.675 14.986 -8.566 1.00 0.00 ATOM 611 O GLU 84 -0.810 16.677 -5.396 1.00 0.00 ATOM 612 C GLU 84 -0.554 15.784 -4.605 1.00 0.00 ATOM 613 N VAL 85 -0.047 16.000 -3.363 1.00 0.00 ATOM 614 CA VAL 85 0.354 17.324 -2.910 1.00 0.00 ATOM 615 CB VAL 85 -0.662 17.850 -1.878 1.00 0.00 ATOM 616 CG1 VAL 85 -2.059 17.896 -2.480 1.00 0.00 ATOM 617 CG2 VAL 85 -0.694 16.947 -0.655 1.00 0.00 ATOM 618 O VAL 85 2.210 16.144 -2.010 1.00 0.00 ATOM 619 C VAL 85 1.740 17.244 -2.282 1.00 0.00 ATOM 620 N VAL 86 2.396 18.385 -2.105 1.00 0.00 ATOM 621 CA VAL 86 3.739 18.376 -1.559 1.00 0.00 ATOM 622 CB VAL 86 4.724 19.085 -2.505 1.00 0.00 ATOM 623 CG1 VAL 86 6.123 19.094 -1.908 1.00 0.00 ATOM 624 CG2 VAL 86 4.781 18.372 -3.847 1.00 0.00 ATOM 625 O VAL 86 3.103 20.177 -0.127 1.00 0.00 ATOM 626 C VAL 86 3.679 19.102 -0.218 1.00 0.00 ATOM 627 N SER 87 4.164 18.445 0.833 1.00 0.00 ATOM 628 CA SER 87 4.170 19.043 2.145 1.00 0.00 ATOM 629 CB SER 87 3.151 18.363 3.062 1.00 0.00 ATOM 630 OG SER 87 3.190 18.914 4.366 1.00 0.00 ATOM 631 O SER 87 5.951 17.764 3.124 1.00 0.00 ATOM 632 C SER 87 5.519 18.885 2.828 1.00 0.00 ATOM 633 N GLY 88 6.186 19.998 3.124 1.00 0.00 ATOM 634 CA GLY 88 7.483 19.984 3.777 1.00 0.00 ATOM 635 O GLY 88 9.416 18.605 3.469 1.00 0.00 ATOM 636 C GLY 88 8.484 19.218 2.929 1.00 0.00 ATOM 637 N GLY 89 8.257 19.215 1.608 1.00 0.00 ATOM 638 CA GLY 89 9.146 18.561 0.670 1.00 0.00 ATOM 639 O GLY 89 9.407 16.507 -0.486 1.00 0.00 ATOM 640 C GLY 89 8.764 17.127 0.356 1.00 0.00 ATOM 641 N GLN 90 7.719 16.542 1.092 1.00 0.00 ATOM 642 CA GLN 90 7.286 15.145 0.914 1.00 0.00 ATOM 643 CB GLN 90 6.724 14.751 2.181 1.00 0.00 ATOM 644 CG GLN 90 7.784 13.775 2.668 1.00 0.00 ATOM 645 CD GLN 90 7.617 13.340 4.109 1.00 0.00 ATOM 646 OE1 GLN 90 6.512 13.308 4.657 1.00 0.00 ATOM 647 NE2 GLN 90 8.740 13.005 4.741 1.00 0.00 ATOM 648 O GLN 90 5.138 15.859 0.307 1.00 0.00 ATOM 649 C GLN 90 6.057 15.130 0.029 1.00 0.00 ATOM 650 N VAL 91 5.968 14.173 -0.896 1.00 0.00 ATOM 651 CA VAL 91 4.735 13.909 -1.646 1.00 0.00 ATOM 652 CB VAL 91 5.026 13.221 -2.992 1.00 0.00 ATOM 653 CG1 VAL 91 3.727 12.856 -3.695 1.00 0.00 ATOM 654 CG2 VAL 91 5.820 14.145 -3.903 1.00 0.00 ATOM 655 O VAL 91 4.096 11.894 -0.502 1.00 0.00 ATOM 656 C VAL 91 3.740 13.004 -0.956 1.00 0.00 ATOM 657 N ILE 92 2.473 13.426 -0.906 1.00 0.00 ATOM 658 CA ILE 92 1.473 12.629 -0.276 1.00 0.00 ATOM 659 CB ILE 92 0.934 13.304 1.000 1.00 0.00 ATOM 660 CG1 ILE 92 2.061 13.504 2.014 1.00 0.00 ATOM 661 CG2 ILE 92 -0.147 12.446 1.640 1.00 0.00 ATOM 662 CD1 ILE 92 1.670 14.363 3.199 1.00 0.00 ATOM 663 O ILE 92 -0.086 13.479 -1.902 1.00 0.00 ATOM 664 C ILE 92 0.382 12.484 -1.313 1.00 0.00 ATOM 665 N PHE 93 -0.016 11.225 -1.520 1.00 0.00 ATOM 666 CA PHE 93 -0.968 10.824 -2.567 1.00 0.00 ATOM 667 CB PHE 93 -0.548 9.495 -3.194 1.00 0.00 ATOM 668 CG PHE 93 0.732 9.572 -3.979 1.00 0.00 ATOM 669 CD1 PHE 93 1.939 9.220 -3.400 1.00 0.00 ATOM 670 CD2 PHE 93 0.729 9.997 -5.297 1.00 0.00 ATOM 671 CE1 PHE 93 3.115 9.293 -4.122 1.00 0.00 ATOM 672 CE2 PHE 93 1.904 10.067 -6.019 1.00 0.00 ATOM 673 CZ PHE 93 3.094 9.718 -5.436 1.00 0.00 ATOM 674 O PHE 93 -2.531 9.878 -1.010 1.00 0.00 ATOM 675 C PHE 93 -2.350 10.562 -2.021 1.00 0.00 ATOM 676 N HIS 94 -3.373 10.958 -2.822 1.00 0.00 ATOM 677 CA HIS 94 -4.769 10.813 -2.513 1.00 0.00 ATOM 678 CB HIS 94 -5.355 12.157 -2.076 1.00 0.00 ATOM 679 CG HIS 94 -4.711 12.728 -0.851 1.00 0.00 ATOM 680 CD2 HIS 94 -3.735 13.775 -0.584 1.00 0.00 ATOM 681 ND1 HIS 94 -4.990 12.272 0.419 1.00 0.00 ATOM 682 CE1 HIS 94 -4.262 12.975 1.305 1.00 0.00 ATOM 683 NE2 HIS 94 -3.506 13.877 0.710 1.00 0.00 ATOM 684 O HIS 94 -5.031 10.597 -4.841 1.00 0.00 ATOM 685 C HIS 94 -5.475 10.331 -3.742 1.00 0.00 ATOM 686 N LYS 95 -6.635 9.698 -3.546 1.00 0.00 ATOM 687 CA LYS 95 -7.442 9.195 -4.653 1.00 0.00 ATOM 688 CB LYS 95 -8.649 8.453 -4.089 1.00 0.00 ATOM 689 CG LYS 95 -9.731 9.300 -3.427 1.00 0.00 ATOM 690 CD LYS 95 -10.976 8.420 -3.270 1.00 0.00 ATOM 691 CE LYS 95 -11.357 8.305 -1.793 1.00 0.00 ATOM 692 NZ LYS 95 -12.406 7.238 -1.728 1.00 0.00 ATOM 693 O LYS 95 -8.271 11.422 -5.023 1.00 0.00 ATOM 694 C LYS 95 -7.921 10.350 -5.525 1.00 0.00 TER END