PFRMAT TS TARGET T0335 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 Comment by Grant Thiltgen about the 5 models we are submitting: METHOD METHOD METHOD Model 1: T0335.try21-opt2 is our best scoring model by the METHOD unconstrained costfcn. I made this model by using the secondary METHOD structure predictions from the t2k alignments, because I felt they METHOD were more specific to this protein with the amount of conserved METHOD residues. I used the t2k alignments for the top scoring models to METHOD make the model as well. I used the str2, notor, and separation METHOD alphabets in order to determine the hydrogen bonding patterns for the METHOD sheet and the motif for the final helix. I then attempted to make the METHOD model less foamy in order to pack the helices tighter. I also made it METHOD from a subdomain model removing the HIS tag, then adding in a HIS tag METHOD from another model (try9-opt2, because this model didn't include the METHOD HIS tag in the final helix). METHOD METHOD Model 2: T0335.try6-opt2 also scores well in the unconstrained METHOD costfcn. I attempted to make a model from the t06 information. I METHOD attempted to add a small two-strand sheet at the bottom of the helix. METHOD This two-strand sheet didn't really form well, because the predictions METHOD for the model didn't allow enough space, but there was enough room for METHOD a beta bridge and a hairpin that was predicted from the notor METHOD alphabet. METHOD METHOD Model 3: T0335.try25-opt2 is a polished model of the best model from METHOD the Robetta server. I liked the way that the strands were formed in METHOD the predicted region of the protein. However, the hairpin didn't METHOD match our predictions that well. It also doesn't score as well on our METHOD costfcn as some of the other models with the hairpin in place. METHOD METHOD Model 4: T0335.try33-opt2 is an attempt to make a four helix bundle METHOD out of this protein. One of our models (try8-opt2) had a three-helix METHOD protein with a kinked helix, so I used ProteinShop to remove the helix METHOD from residues E36-G40. I then rotated the helices in order to pack METHOD residues I10 and L13 against L67. I sent it to undertaker, then when METHOD that was finished, I rotated the third helix in the bundle in order to METHOD bury some predicted buried residues, and I moved the helices closer METHOD together. I added some distance constraints to keep the helices as a METHOD bundle. The beta bridge was added in an attempt to pack the helices METHOD tighter together. The original try8-opt2 model that this came from METHOD was a polish of the best scoring SAM model. METHOD METHOD Model 5: T0335.try29-opt2.gromacs0.repack-nonPC is the model we METHOD created that scores the best with the rosetta scoring after repacking METHOD the sidechains by rosetta. It was also originally created from METHOD try8-opt2 which was a polish of the best scoring SAM model, but I left METHOD the three helices together the way SAM created them. I optimized the METHOD try8-opt2 model with gromacs and repacked the sidechains with rosetta, METHOD then reoptimized with undertaker, then once again with gromacs and METHOD sidechain repacking by rosetta. METHOD REMARK 6 REMARK 6 T0335 model 3 Wed Jul 26 19:23:23 2006 MODEL 3 PARENT 2au5_A 1f47_B 1y96_B 1v3w_A 1b5s_A REMARK 7 REMARK 7 ALLPARENTS 2au5_A 1f47_B 1y96_B 1v3w_A 1b5s_A 1t3w_A 1f46_A REMARK 7 ALLPARENTS 1y1x_A 1lj9_A 1a7w 1aj4 1ap4 1avs_A 1eij_A REMARK 7 ALLPARENTS 1g4y_R 1gzq_A 1jix_A 1m1e_B 1ock_A 1p9q_C 1pmz_A REMARK 7 ALLPARENTS 1pvy_A 1snn_A 1t95_A 1tn4 1wdt_A 1wmh_A 1xeq_A REMARK 7 ALLPARENTS 1xfx_O 1xhd_A 1zac 2aex_A 2amy_A 2auc_A 2beq_D REMARK 7 ALLPARENTS 2c5k_T 2fue_A ATOM 1 N MET 1 -1.346 -4.596 -7.016 1.00 0.00 ATOM 2 CA MET 1 -1.585 -4.867 -5.569 1.00 0.00 ATOM 3 CB MET 1 -1.986 -6.348 -5.516 1.00 0.00 ATOM 4 CG MET 1 -3.211 -6.548 -4.601 1.00 0.00 ATOM 5 SD MET 1 -2.914 -8.111 -3.721 1.00 0.00 ATOM 6 CE MET 1 -1.308 -7.595 -3.042 1.00 0.00 ATOM 7 O MET 1 0.777 -5.199 -5.305 1.00 0.00 ATOM 8 C MET 1 -0.280 -4.840 -4.784 1.00 0.00 ATOM 9 N ILE 2 -0.365 -4.440 -3.519 1.00 0.00 ATOM 10 CA ILE 2 0.804 -4.398 -2.649 1.00 0.00 ATOM 11 CB ILE 2 1.328 -2.953 -2.476 1.00 0.00 ATOM 12 CG1 ILE 2 0.311 -2.107 -1.705 1.00 0.00 ATOM 13 CG2 ILE 2 1.593 -2.331 -3.840 1.00 0.00 ATOM 14 CD1 ILE 2 0.801 -0.708 -1.378 1.00 0.00 ATOM 15 O ILE 2 -0.712 -5.066 -0.918 1.00 0.00 ATOM 16 C ILE 2 0.458 -5.003 -1.298 1.00 0.00 ATOM 17 N SER 3 1.474 -5.473 -0.587 1.00 0.00 ATOM 18 CA SER 3 1.278 -6.061 0.734 1.00 0.00 ATOM 19 CB SER 3 2.600 -6.641 1.267 1.00 0.00 ATOM 20 OG SER 3 3.482 -5.596 1.643 1.00 0.00 ATOM 21 O SER 3 1.054 -3.853 1.647 1.00 0.00 ATOM 22 C SER 3 0.732 -5.039 1.724 1.00 0.00 ATOM 23 N ASN 4 -0.094 -5.506 2.654 1.00 0.00 ATOM 24 CA ASN 4 -0.737 -4.625 3.621 1.00 0.00 ATOM 25 CB ASN 4 -1.731 -5.412 4.467 1.00 0.00 ATOM 26 CG ASN 4 -2.952 -5.827 3.676 1.00 0.00 ATOM 27 ND2 ASN 4 -3.716 -6.771 4.210 1.00 0.00 ATOM 28 OD1 ASN 4 -3.198 -5.306 2.585 1.00 0.00 ATOM 29 O ASN 4 0.162 -2.765 4.845 1.00 0.00 ATOM 30 C ASN 4 0.281 -3.950 4.536 1.00 0.00 ATOM 31 N ALA 5 1.275 -4.717 4.972 1.00 0.00 ATOM 32 CA ALA 5 2.304 -4.200 5.867 1.00 0.00 ATOM 33 CB ALA 5 3.335 -5.229 6.220 1.00 0.00 ATOM 34 O ALA 5 3.321 -2.025 5.818 1.00 0.00 ATOM 35 C ALA 5 3.081 -3.074 5.202 1.00 0.00 ATOM 36 N LYS 6 3.479 -3.298 3.950 1.00 0.00 ATOM 37 CA LYS 6 4.238 -2.300 3.226 1.00 0.00 ATOM 38 CB LYS 6 4.846 -2.900 1.928 1.00 0.00 ATOM 39 CG LYS 6 5.849 -4.002 2.187 1.00 0.00 ATOM 40 CD LYS 6 6.467 -4.487 0.880 1.00 0.00 ATOM 41 CE LYS 6 7.337 -5.732 1.009 1.00 0.00 ATOM 42 NZ LYS 6 7.763 -6.236 -0.343 1.00 0.00 ATOM 43 O LYS 6 3.957 0.088 2.995 1.00 0.00 ATOM 44 C LYS 6 3.427 -1.032 2.955 1.00 0.00 ATOM 45 N ILE 7 2.125 -1.207 2.616 1.00 0.00 ATOM 46 CA ILE 7 1.265 -0.074 2.324 1.00 0.00 ATOM 47 CB ILE 7 -0.102 -0.430 1.747 1.00 0.00 ATOM 48 CG1 ILE 7 -0.897 0.835 1.356 1.00 0.00 ATOM 49 CG2 ILE 7 -0.942 -1.171 2.695 1.00 0.00 ATOM 50 CD1 ILE 7 -0.229 1.773 0.259 1.00 0.00 ATOM 51 O ILE 7 1.166 2.050 3.443 1.00 0.00 ATOM 52 C ILE 7 1.143 0.825 3.566 1.00 0.00 ATOM 53 N ALA 8 1.037 0.208 4.745 1.00 0.00 ATOM 54 CA ALA 8 0.986 0.941 6.010 1.00 0.00 ATOM 55 CB ALA 8 0.727 -0.008 7.163 1.00 0.00 ATOM 56 O ALA 8 2.245 2.820 6.813 1.00 0.00 ATOM 57 C ALA 8 2.287 1.713 6.247 1.00 0.00 ATOM 58 N ARG 9 3.422 1.138 5.820 1.00 0.00 ATOM 59 CA ARG 9 4.725 1.832 5.990 1.00 0.00 ATOM 60 CB ARG 9 5.908 0.949 5.643 1.00 0.00 ATOM 61 CG ARG 9 6.144 -0.205 6.605 1.00 0.00 ATOM 62 CD ARG 9 7.157 -1.214 6.076 1.00 0.00 ATOM 63 NE ARG 9 8.491 -0.625 5.917 1.00 0.00 ATOM 64 CZ ARG 9 9.279 -0.819 4.878 1.00 0.00 ATOM 65 NH1 ARG 9 8.892 -1.574 3.850 1.00 0.00 ATOM 66 NH2 ARG 9 10.486 -0.255 4.865 1.00 0.00 ATOM 67 O ARG 9 5.218 4.146 5.601 1.00 0.00 ATOM 68 C ARG 9 4.751 3.092 5.143 1.00 0.00 ATOM 69 N ILE 10 4.219 3.005 3.921 1.00 0.00 ATOM 70 CA ILE 10 4.128 4.177 3.053 1.00 0.00 ATOM 71 CB ILE 10 3.639 3.814 1.622 1.00 0.00 ATOM 72 CG1 ILE 10 4.654 2.860 0.972 1.00 0.00 ATOM 73 CG2 ILE 10 3.463 5.090 0.752 1.00 0.00 ATOM 74 CD1 ILE 10 4.124 2.124 -0.249 1.00 0.00 ATOM 75 O ILE 10 3.555 6.409 3.711 1.00 0.00 ATOM 76 C ILE 10 3.224 5.232 3.684 1.00 0.00 ATOM 77 N ASN 11 2.068 4.815 4.192 1.00 0.00 ATOM 78 CA ASN 11 1.146 5.738 4.843 1.00 0.00 ATOM 79 CB ASN 11 -0.102 5.027 5.287 1.00 0.00 ATOM 80 CG ASN 11 -1.005 4.824 4.086 1.00 0.00 ATOM 81 ND2 ASN 11 -1.672 3.662 4.039 1.00 0.00 ATOM 82 OD1 ASN 11 -1.143 5.647 3.160 1.00 0.00 ATOM 83 O ASN 11 1.658 7.588 6.284 1.00 0.00 ATOM 84 C ASN 11 1.764 6.379 6.081 1.00 0.00 ATOM 85 N GLU 12 2.410 5.561 6.906 1.00 0.00 ATOM 86 CA GLU 12 3.024 6.043 8.137 1.00 0.00 ATOM 87 CB GLU 12 3.534 4.870 8.978 1.00 0.00 ATOM 88 CG GLU 12 2.435 4.035 9.622 1.00 0.00 ATOM 89 CD GLU 12 3.005 2.837 10.332 1.00 0.00 ATOM 90 OE1 GLU 12 4.193 2.636 10.257 1.00 0.00 ATOM 91 OE2 GLU 12 2.272 2.187 11.038 1.00 0.00 ATOM 92 O GLU 12 4.292 8.064 8.378 1.00 0.00 ATOM 93 C GLU 12 4.158 6.999 7.772 1.00 0.00 ATOM 94 N LEU 13 4.942 6.654 6.761 1.00 0.00 ATOM 95 CA LEU 13 6.036 7.529 6.353 1.00 0.00 ATOM 96 CB LEU 13 6.810 6.952 5.182 1.00 0.00 ATOM 97 CG LEU 13 7.941 7.824 4.624 1.00 0.00 ATOM 98 CD1 LEU 13 8.965 8.102 5.719 1.00 0.00 ATOM 99 CD2 LEU 13 8.601 7.121 3.443 1.00 0.00 ATOM 100 O LEU 13 5.959 9.920 6.374 1.00 0.00 ATOM 101 C LEU 13 5.472 8.878 5.908 1.00 0.00 ATOM 102 N ALA 14 4.469 8.873 5.052 1.00 0.00 ATOM 103 CA ALA 14 3.894 10.109 4.537 1.00 0.00 ATOM 104 CB ALA 14 3.137 9.766 3.261 1.00 0.00 ATOM 105 O ALA 14 2.433 11.888 5.193 1.00 0.00 ATOM 106 C ALA 14 2.982 10.836 5.518 1.00 0.00 ATOM 107 N ALA 15 2.728 10.206 6.662 1.00 0.00 ATOM 108 CA ALA 15 1.733 10.700 7.605 1.00 0.00 ATOM 109 CB ALA 15 1.541 9.708 8.741 1.00 0.00 ATOM 110 O ALA 15 1.287 12.963 8.255 1.00 0.00 ATOM 111 C ALA 15 2.123 12.067 8.159 1.00 0.00 ATOM 112 N LYS 16 3.416 12.251 8.405 1.00 0.00 ATOM 113 CA LYS 16 3.928 13.528 8.889 1.00 0.00 ATOM 114 CB LYS 16 5.413 13.410 9.247 1.00 0.00 ATOM 115 CG LYS 16 5.682 12.592 10.497 1.00 0.00 ATOM 116 CD LYS 16 6.871 12.916 11.142 1.00 0.00 ATOM 117 CE LYS 16 7.935 11.898 10.763 1.00 0.00 ATOM 118 NZ LYS 16 9.309 12.399 11.050 1.00 0.00 ATOM 119 O LYS 16 3.394 15.747 8.150 1.00 0.00 ATOM 120 C LYS 16 3.767 14.617 7.835 1.00 0.00 ATOM 121 N ALA 17 4.005 14.258 6.578 1.00 0.00 ATOM 122 CA ALA 17 3.823 15.185 5.468 1.00 0.00 ATOM 123 CB ALA 17 4.041 14.467 4.147 1.00 0.00 ATOM 124 O ALA 17 2.197 16.942 5.225 1.00 0.00 ATOM 125 C ALA 17 2.404 15.742 5.443 1.00 0.00 ATOM 126 N LYS 18 1.433 14.857 5.661 1.00 0.00 ATOM 127 CA LYS 18 0.026 15.278 5.669 1.00 0.00 ATOM 128 CB LYS 18 -0.872 13.991 5.729 1.00 0.00 ATOM 129 CG LYS 18 -2.305 14.210 6.200 1.00 0.00 ATOM 130 CD LYS 18 -3.432 13.660 5.347 1.00 0.00 ATOM 131 CE LYS 18 -4.335 12.734 6.149 1.00 0.00 ATOM 132 NZ LYS 18 -4.453 11.391 5.522 1.00 0.00 ATOM 133 O LYS 18 -1.140 17.161 6.591 1.00 0.00 ATOM 134 C LYS 18 -0.260 16.315 6.748 1.00 0.00 ATOM 135 N ALA 19 0.521 16.274 7.823 1.00 0.00 ATOM 136 CA ALA 19 0.369 17.226 8.919 1.00 0.00 ATOM 137 CB ALA 19 0.308 16.490 10.249 1.00 0.00 ATOM 138 O ALA 19 1.595 19.074 9.837 1.00 0.00 ATOM 139 C ALA 19 1.451 18.305 8.886 1.00 0.00 ATOM 140 N GLY 20 2.187 18.378 7.772 1.00 0.00 ATOM 141 CA GLY 20 3.236 19.376 7.640 1.00 0.00 ATOM 142 O GLY 20 4.760 20.314 9.242 1.00 0.00 ATOM 143 C GLY 20 4.252 19.289 8.778 1.00 0.00 ATOM 144 N VAL 21 4.477 18.055 9.248 1.00 0.00 ATOM 145 CA VAL 21 5.335 17.835 10.413 1.00 0.00 ATOM 146 CB VAL 21 4.621 17.060 11.531 1.00 0.00 ATOM 147 CG1 VAL 21 3.507 17.926 12.097 1.00 0.00 ATOM 148 CG2 VAL 21 4.085 15.718 11.103 1.00 0.00 ATOM 149 O VAL 21 7.059 16.170 10.566 1.00 0.00 ATOM 150 C VAL 21 6.620 17.147 9.960 1.00 0.00 ATOM 151 N ILE 22 7.206 17.653 8.880 1.00 0.00 ATOM 152 CA ILE 22 8.476 17.133 8.384 1.00 0.00 ATOM 153 CB ILE 22 8.379 16.531 6.970 1.00 0.00 ATOM 154 CG1 ILE 22 7.687 17.511 6.018 1.00 0.00 ATOM 155 CG2 ILE 22 7.639 15.204 7.005 1.00 0.00 ATOM 156 CD1 ILE 22 7.585 17.012 4.596 1.00 0.00 ATOM 157 O ILE 22 9.300 19.302 7.752 1.00 0.00 ATOM 158 C ILE 22 9.574 18.188 8.200 1.00 0.00 ATOM 159 N THR 23 10.816 17.857 8.560 1.00 0.00 ATOM 160 CA THR 23 11.916 18.816 8.430 1.00 0.00 ATOM 161 CB THR 23 13.101 18.418 9.314 1.00 0.00 ATOM 162 CG2 THR 23 12.650 18.229 10.754 1.00 0.00 ATOM 163 OG1 THR 23 13.677 17.192 8.839 1.00 0.00 ATOM 164 O THR 23 11.769 17.998 6.176 1.00 0.00 ATOM 165 C THR 23 12.268 18.819 6.945 1.00 0.00 ATOM 166 N GLU 24 13.097 19.775 6.540 1.00 0.00 ATOM 167 CA GLU 24 13.671 19.774 5.200 1.00 0.00 ATOM 168 CB GLU 24 14.594 20.980 5.013 1.00 0.00 ATOM 169 CG GLU 24 15.208 21.094 3.624 1.00 0.00 ATOM 170 CD GLU 24 16.057 22.328 3.502 1.00 0.00 ATOM 171 OE1 GLU 24 16.141 23.065 4.454 1.00 0.00 ATOM 172 OE2 GLU 24 16.713 22.476 2.496 1.00 0.00 ATOM 173 O GLU 24 14.146 17.773 3.958 1.00 0.00 ATOM 174 C GLU 24 14.400 18.455 4.953 1.00 0.00 ATOM 175 N GLU 25 15.177 18.074 5.907 1.00 0.00 ATOM 176 CA GLU 25 15.937 16.838 5.780 1.00 0.00 ATOM 177 CB GLU 25 16.864 16.623 6.946 1.00 0.00 ATOM 178 CG GLU 25 17.910 17.707 6.936 1.00 0.00 ATOM 179 CD GLU 25 17.660 19.092 7.495 1.00 0.00 ATOM 180 OE1 GLU 25 16.557 19.503 7.991 1.00 0.00 ATOM 181 OE2 GLU 25 18.727 19.780 7.382 1.00 0.00 ATOM 182 O GLU 25 15.152 14.730 4.938 1.00 0.00 ATOM 183 C GLU 25 14.996 15.637 5.758 1.00 0.00 ATOM 184 N GLU 26 14.002 15.646 6.639 1.00 0.00 ATOM 185 CA GLU 26 13.042 14.552 6.712 1.00 0.00 ATOM 186 CB GLU 26 12.137 14.730 7.933 1.00 0.00 ATOM 187 CG GLU 26 12.842 14.550 9.269 1.00 0.00 ATOM 188 CD GLU 26 11.924 14.867 10.417 1.00 0.00 ATOM 189 OE1 GLU 26 10.815 15.277 10.171 1.00 0.00 ATOM 190 OE2 GLU 26 12.291 14.595 11.537 1.00 0.00 ATOM 191 O GLU 26 11.902 13.321 5.006 1.00 0.00 ATOM 192 C GLU 26 12.183 14.428 5.469 1.00 0.00 ATOM 193 N LYS 27 11.771 15.580 4.909 1.00 0.00 ATOM 194 CA LYS 27 10.954 15.589 3.707 1.00 0.00 ATOM 195 CB LYS 27 10.564 17.015 3.313 1.00 0.00 ATOM 196 CG LYS 27 9.758 17.101 2.039 1.00 0.00 ATOM 197 CD LYS 27 9.584 18.538 1.588 1.00 0.00 ATOM 198 CE LYS 27 8.804 18.682 0.294 1.00 0.00 ATOM 199 NZ LYS 27 8.782 20.152 0.021 1.00 0.00 ATOM 200 O LYS 27 11.207 14.134 1.813 1.00 0.00 ATOM 201 C LYS 27 11.736 14.960 2.556 1.00 0.00 ATOM 202 N ALA 28 12.986 15.381 2.400 1.00 0.00 ATOM 203 CA ALA 28 13.840 14.865 1.337 1.00 0.00 ATOM 204 CB ALA 28 15.163 15.616 1.307 1.00 0.00 ATOM 205 O ALA 28 14.064 12.596 0.542 1.00 0.00 ATOM 206 C ALA 28 14.075 13.367 1.513 1.00 0.00 ATOM 207 N GLU 29 14.247 12.938 2.749 1.00 0.00 ATOM 208 CA GLU 29 14.418 11.519 3.049 1.00 0.00 ATOM 209 CB GLU 29 14.818 11.329 4.514 1.00 0.00 ATOM 210 CG GLU 29 16.229 11.792 4.847 1.00 0.00 ATOM 211 CD GLU 29 16.502 11.693 6.321 1.00 0.00 ATOM 212 OE1 GLU 29 15.604 11.348 7.052 1.00 0.00 ATOM 213 OE2 GLU 29 17.636 11.851 6.707 1.00 0.00 ATOM 214 O GLU 29 13.197 9.639 2.190 1.00 0.00 ATOM 215 C GLU 29 13.145 10.737 2.746 1.00 0.00 ATOM 216 N GLN 30 12.002 11.311 3.106 1.00 0.00 ATOM 217 CA GLN 30 10.712 10.697 2.821 1.00 0.00 ATOM 218 CB GLN 30 9.583 11.483 3.493 1.00 0.00 ATOM 219 CG GLN 30 9.558 11.366 5.007 1.00 0.00 ATOM 220 CD GLN 30 8.316 11.988 5.616 1.00 0.00 ATOM 221 OE1 GLN 30 7.495 12.583 4.913 1.00 0.00 ATOM 222 NE2 GLN 30 8.173 11.859 6.931 1.00 0.00 ATOM 223 O GLN 30 10.060 9.574 0.804 1.00 0.00 ATOM 224 C GLN 30 10.539 10.595 1.309 1.00 0.00 ATOM 225 N GLN 31 10.947 11.613 0.596 1.00 0.00 ATOM 226 CA GLN 31 10.869 11.609 -0.864 1.00 0.00 ATOM 227 CB GLN 31 11.265 12.962 -1.434 1.00 0.00 ATOM 228 CG GLN 31 10.396 14.094 -0.945 1.00 0.00 ATOM 229 CD GLN 31 10.753 15.436 -1.564 1.00 0.00 ATOM 230 OE1 GLN 31 11.889 15.656 -2.002 1.00 0.00 ATOM 231 NE2 GLN 31 9.795 16.356 -1.568 1.00 0.00 ATOM 232 O GLN 31 11.363 9.707 -2.241 1.00 0.00 ATOM 233 C GLN 31 11.790 10.539 -1.443 1.00 0.00 ATOM 234 N LYS 32 13.061 10.588 -1.056 1.00 0.00 ATOM 235 CA LYS 32 14.030 9.586 -1.481 1.00 0.00 ATOM 236 CB LYS 32 15.417 9.913 -0.925 1.00 0.00 ATOM 237 CG LYS 32 16.085 11.118 -1.573 1.00 0.00 ATOM 238 CD LYS 32 17.460 11.375 -0.977 1.00 0.00 ATOM 239 CE LYS 32 18.123 12.590 -1.612 1.00 0.00 ATOM 240 NZ LYS 32 19.454 12.876 -1.011 1.00 0.00 ATOM 241 O LYS 32 13.688 7.213 -1.780 1.00 0.00 ATOM 242 C LYS 32 13.588 8.187 -1.022 1.00 0.00 ATOM 243 N LEU 33 13.072 8.069 0.219 1.00 0.00 ATOM 244 CA LEU 33 12.627 6.779 0.748 1.00 0.00 ATOM 245 CB LEU 33 12.328 6.867 2.254 1.00 0.00 ATOM 246 CG LEU 33 13.543 7.062 3.138 1.00 0.00 ATOM 247 CD1 LEU 33 13.065 7.360 4.563 1.00 0.00 ATOM 248 CD2 LEU 33 14.499 5.842 3.083 1.00 0.00 ATOM 249 O LEU 33 11.301 5.057 -0.255 1.00 0.00 ATOM 250 C LEU 33 11.419 6.255 -0.021 1.00 0.00 ATOM 251 N ARG 34 10.517 7.141 -0.399 1.00 0.00 ATOM 252 CA ARG 34 9.325 6.744 -1.142 1.00 0.00 ATOM 253 CB ARG 34 8.429 7.984 -1.357 1.00 0.00 ATOM 254 CG ARG 34 7.125 7.676 -2.074 1.00 0.00 ATOM 255 CD ARG 34 6.186 8.865 -2.008 1.00 0.00 ATOM 256 NE ARG 34 6.708 10.007 -2.748 1.00 0.00 ATOM 257 CZ ARG 34 6.202 11.232 -2.685 1.00 0.00 ATOM 258 NH1 ARG 34 5.153 11.483 -1.906 1.00 0.00 ATOM 259 NH2 ARG 34 6.740 12.204 -3.406 1.00 0.00 ATOM 260 O ARG 34 9.097 5.169 -2.938 1.00 0.00 ATOM 261 C ARG 34 9.716 6.131 -2.481 1.00 0.00 ATOM 262 N GLN 35 10.710 6.727 -3.132 1.00 0.00 ATOM 263 CA GLN 35 11.176 6.246 -4.427 1.00 0.00 ATOM 264 CB GLN 35 12.230 7.195 -5.003 1.00 0.00 ATOM 265 CG GLN 35 11.681 8.539 -5.450 1.00 0.00 ATOM 266 CD GLN 35 12.772 9.485 -5.915 1.00 0.00 ATOM 267 OE1 GLN 35 13.961 9.171 -5.830 1.00 0.00 ATOM 268 NE2 GLN 35 12.372 10.651 -6.409 1.00 0.00 ATOM 269 O GLN 35 11.432 3.955 -5.097 1.00 0.00 ATOM 270 C GLN 35 11.712 4.822 -4.274 1.00 0.00 ATOM 271 N GLU 36 12.458 4.585 -3.206 1.00 0.00 ATOM 272 CA GLU 36 13.023 3.258 -2.969 1.00 0.00 ATOM 273 CB GLU 36 13.896 3.255 -1.718 1.00 0.00 ATOM 274 CG GLU 36 14.517 1.903 -1.401 1.00 0.00 ATOM 275 CD GLU 36 15.324 1.921 -0.120 1.00 0.00 ATOM 276 OE1 GLU 36 16.225 2.779 0.001 1.00 0.00 ATOM 277 OE2 GLU 36 15.064 1.075 0.761 1.00 0.00 ATOM 278 O GLU 36 11.858 1.152 -3.326 1.00 0.00 ATOM 279 C GLU 36 11.918 2.236 -2.724 1.00 0.00 ATOM 280 N TYR 37 10.987 2.585 -1.853 1.00 0.00 ATOM 281 CA TYR 37 9.889 1.682 -1.499 1.00 0.00 ATOM 282 CB TYR 37 9.076 2.265 -0.342 1.00 0.00 ATOM 283 CG TYR 37 9.854 2.396 0.950 1.00 0.00 ATOM 284 CD1 TYR 37 11.058 1.731 1.126 1.00 0.00 ATOM 285 CD2 TYR 37 9.383 3.184 1.987 1.00 0.00 ATOM 286 CE1 TYR 37 11.772 1.844 2.302 1.00 0.00 ATOM 287 CE2 TYR 37 10.088 3.307 3.169 1.00 0.00 ATOM 288 CZ TYR 37 11.284 2.634 3.324 1.00 0.00 ATOM 289 OH TYR 37 11.991 2.753 4.496 1.00 0.00 ATOM 290 O TYR 37 8.489 0.275 -2.840 1.00 0.00 ATOM 291 C TYR 37 8.939 1.407 -2.660 1.00 0.00 ATOM 292 N LEU 38 8.648 2.430 -3.447 1.00 0.00 ATOM 293 CA LEU 38 7.740 2.280 -4.581 1.00 0.00 ATOM 294 CB LEU 38 7.355 3.584 -5.170 1.00 0.00 ATOM 295 CG LEU 38 6.593 4.574 -4.270 1.00 0.00 ATOM 296 CD1 LEU 38 6.141 5.694 -5.152 1.00 0.00 ATOM 297 CD2 LEU 38 5.429 3.964 -3.523 1.00 0.00 ATOM 298 O LEU 38 7.653 0.508 -6.186 1.00 0.00 ATOM 299 C LEU 38 8.345 1.369 -5.642 1.00 0.00 ATOM 300 N LYS 39 9.658 1.474 -5.853 1.00 0.00 ATOM 301 CA LYS 39 10.320 0.630 -6.840 1.00 0.00 ATOM 302 CB LYS 39 11.738 1.146 -7.082 1.00 0.00 ATOM 303 CG LYS 39 12.686 0.957 -5.905 1.00 0.00 ATOM 304 CD LYS 39 14.083 1.463 -6.232 1.00 0.00 ATOM 305 CE LYS 39 15.035 1.260 -5.063 1.00 0.00 ATOM 306 NZ LYS 39 16.392 1.799 -5.350 1.00 0.00 ATOM 307 O LYS 39 10.218 -1.736 -7.216 1.00 0.00 ATOM 308 C LYS 39 10.359 -0.829 -6.396 1.00 0.00 ATOM 309 N GLY 40 10.449 -1.041 -5.088 1.00 0.00 ATOM 310 CA GLY 40 10.420 -2.387 -4.526 1.00 0.00 ATOM 311 O GLY 40 8.989 -4.222 -5.101 1.00 0.00 ATOM 312 C GLY 40 9.066 -3.038 -4.773 1.00 0.00 ATOM 313 N PHE 41 7.992 -2.265 -4.591 1.00 0.00 ATOM 314 CA PHE 41 6.645 -2.776 -4.790 1.00 0.00 ATOM 315 CB PHE 41 5.613 -1.744 -4.334 1.00 0.00 ATOM 316 CG PHE 41 5.233 -1.866 -2.886 1.00 0.00 ATOM 317 CD1 PHE 41 5.446 -0.814 -2.008 1.00 0.00 ATOM 318 CD2 PHE 41 4.662 -3.032 -2.400 1.00 0.00 ATOM 319 CE1 PHE 41 5.096 -0.925 -0.675 1.00 0.00 ATOM 320 CE2 PHE 41 4.311 -3.145 -1.069 1.00 0.00 ATOM 321 CZ PHE 41 4.528 -2.090 -0.205 1.00 0.00 ATOM 322 O PHE 41 5.850 -4.133 -6.616 1.00 0.00 ATOM 323 C PHE 41 6.463 -3.116 -6.273 1.00 0.00 ATOM 324 N ARG 42 7.091 -2.318 -7.119 1.00 0.00 ATOM 325 CA ARG 42 7.002 -2.559 -8.547 1.00 0.00 ATOM 326 CB ARG 42 7.727 -1.516 -9.331 1.00 0.00 ATOM 327 CG ARG 42 7.337 -1.444 -10.791 1.00 0.00 ATOM 328 CD ARG 42 7.648 -0.059 -11.354 1.00 0.00 ATOM 329 NE ARG 42 7.219 0.038 -12.740 1.00 0.00 ATOM 330 CZ ARG 42 7.846 -0.556 -13.750 1.00 0.00 ATOM 331 NH1 ARG 42 8.938 -1.277 -13.515 1.00 0.00 ATOM 332 NH2 ARG 42 7.373 -0.448 -14.985 1.00 0.00 ATOM 333 O ARG 42 7.060 -4.809 -9.406 1.00 0.00 ATOM 334 C ARG 42 7.677 -3.897 -8.853 1.00 0.00 ATOM 335 N SER 43 8.911 -4.038 -8.455 1.00 0.00 ATOM 336 CA SER 43 9.684 -5.254 -8.688 1.00 0.00 ATOM 337 CB SER 43 11.155 -5.018 -8.318 1.00 0.00 ATOM 338 OG SER 43 11.286 -4.603 -6.971 1.00 0.00 ATOM 339 O SER 43 9.092 -7.552 -8.380 1.00 0.00 ATOM 340 C SER 43 9.155 -6.434 -7.874 1.00 0.00 ATOM 341 N SER 44 8.699 -6.195 -6.660 1.00 0.00 ATOM 342 CA SER 44 8.170 -7.295 -5.858 1.00 0.00 ATOM 343 CB SER 44 8.130 -6.909 -4.382 1.00 0.00 ATOM 344 OG SER 44 7.171 -5.894 -4.146 1.00 0.00 ATOM 345 O SER 44 6.517 -8.964 -6.349 1.00 0.00 ATOM 346 C SER 44 6.846 -7.781 -6.437 1.00 0.00 ATOM 347 N MET 45 6.111 -6.871 -7.069 1.00 0.00 ATOM 348 CA MET 45 4.835 -7.210 -7.686 1.00 0.00 ATOM 349 CB MET 45 4.170 -5.940 -8.214 1.00 0.00 ATOM 350 CG MET 45 2.887 -6.164 -8.984 1.00 0.00 ATOM 351 SD MET 45 3.245 -6.536 -10.706 1.00 0.00 ATOM 352 CE MET 45 3.619 -4.934 -11.325 1.00 0.00 ATOM 353 O MET 45 4.861 -9.417 -8.531 1.00 0.00 ATOM 354 C MET 45 5.094 -8.235 -8.785 1.00 0.00 ATOM 355 N LYS 46 5.995 -7.900 -9.700 1.00 0.00 ATOM 356 CA LYS 46 6.369 -8.807 -10.778 1.00 0.00 ATOM 357 CB LYS 46 7.345 -8.032 -11.735 1.00 0.00 ATOM 358 CG LYS 46 7.674 -8.829 -12.986 1.00 0.00 ATOM 359 CD LYS 46 8.607 -8.057 -13.927 1.00 0.00 ATOM 360 CE LYS 46 8.853 -8.839 -15.207 1.00 0.00 ATOM 361 NZ LYS 46 9.982 -8.245 -16.013 1.00 0.00 ATOM 362 O LYS 46 6.737 -11.142 -10.880 1.00 0.00 ATOM 363 C LYS 46 6.979 -10.126 -10.270 1.00 0.00 ATOM 364 N ASN 47 7.725 -10.081 -9.209 1.00 0.00 ATOM 365 CA ASN 47 8.194 -11.326 -8.589 1.00 0.00 ATOM 366 CB ASN 47 9.093 -11.082 -7.403 1.00 0.00 ATOM 367 CG ASN 47 10.499 -10.650 -7.827 1.00 0.00 ATOM 368 ND2 ASN 47 11.070 -9.720 -7.089 1.00 0.00 ATOM 369 OD1 ASN 47 11.062 -11.164 -8.804 1.00 0.00 ATOM 370 O ASN 47 7.087 -13.446 -8.341 1.00 0.00 ATOM 371 C ASN 47 7.050 -12.241 -8.135 1.00 0.00 ATOM 372 N THR 48 5.950 -11.700 -7.469 1.00 0.00 ATOM 373 CA THR 48 4.809 -12.488 -6.984 1.00 0.00 ATOM 374 CB THR 48 4.889 -12.442 -5.372 1.00 0.00 ATOM 375 CG2 THR 48 3.657 -13.108 -4.772 1.00 0.00 ATOM 376 OG1 THR 48 6.063 -13.120 -4.895 1.00 0.00 ATOM 377 O THR 48 2.639 -12.940 -7.746 1.00 0.00 ATOM 378 C THR 48 3.496 -12.065 -7.575 1.00 0.00 ATOM 379 N LEU 49 3.240 -10.935 -8.005 1.00 0.00 ATOM 380 CA LEU 49 2.004 -10.402 -8.566 1.00 0.00 ATOM 381 CB LEU 49 1.541 -9.196 -7.717 1.00 0.00 ATOM 382 CG LEU 49 1.164 -9.526 -6.274 1.00 0.00 ATOM 383 CD1 LEU 49 0.949 -8.255 -5.424 1.00 0.00 ATOM 384 CD2 LEU 49 -0.134 -10.370 -6.267 1.00 0.00 ATOM 385 O LEU 49 3.331 -9.765 -10.462 1.00 0.00 ATOM 386 C LEU 49 2.202 -9.927 -10.002 1.00 0.00 ATOM 387 N LYS 50 1.096 -9.737 -10.715 1.00 0.00 ATOM 388 CA LYS 50 1.144 -9.239 -12.085 1.00 0.00 ATOM 389 CB LYS 50 0.453 -10.646 -12.895 1.00 0.00 ATOM 390 CG LYS 50 0.497 -11.970 -12.135 1.00 0.00 ATOM 391 CD LYS 50 -0.559 -12.961 -12.620 1.00 0.00 ATOM 392 CE LYS 50 -0.170 -13.683 -13.871 1.00 0.00 ATOM 393 NZ LYS 50 -1.186 -14.751 -14.189 1.00 0.00 ATOM 394 O LYS 50 0.632 -7.187 -13.218 1.00 0.00 ATOM 395 C LYS 50 0.680 -7.789 -12.144 1.00 0.00 ATOM 396 N SER 51 0.400 -7.213 -10.979 1.00 0.00 ATOM 397 CA SER 51 -0.015 -5.816 -10.894 1.00 0.00 ATOM 398 CB SER 51 -1.527 -5.653 -11.138 1.00 0.00 ATOM 399 OG SER 51 -2.317 -6.311 -10.148 1.00 0.00 ATOM 400 O SER 51 0.239 -5.913 -8.509 1.00 0.00 ATOM 401 C SER 51 0.301 -5.222 -9.525 1.00 0.00 ATOM 402 N VAL 52 0.546 -3.916 -9.497 1.00 0.00 ATOM 403 CA VAL 52 0.854 -3.220 -8.252 1.00 0.00 ATOM 404 CB VAL 52 2.368 -2.977 -8.098 1.00 0.00 ATOM 405 CG1 VAL 52 2.852 -1.970 -9.131 1.00 0.00 ATOM 406 CG2 VAL 52 2.689 -2.492 -6.692 1.00 0.00 ATOM 407 O VAL 52 0.042 -1.197 -9.244 1.00 0.00 ATOM 408 C VAL 52 0.240 -1.834 -8.204 1.00 0.00 ATOM 409 N LYS 53 -0.026 -1.350 -6.992 1.00 0.00 ATOM 410 CA LYS 53 -0.552 -0.018 -6.764 1.00 0.00 ATOM 411 CB LYS 53 -2.069 -0.118 -6.591 1.00 0.00 ATOM 412 CG LYS 53 -2.510 -0.878 -5.348 1.00 0.00 ATOM 413 CD LYS 53 -4.027 -0.944 -5.249 1.00 0.00 ATOM 414 CE LYS 53 -4.470 -1.674 -3.990 1.00 0.00 ATOM 415 NZ LYS 53 -5.952 -1.719 -3.864 1.00 0.00 ATOM 416 O LYS 53 0.244 0.028 -4.510 1.00 0.00 ATOM 417 C LYS 53 -0.002 0.675 -5.528 1.00 0.00 ATOM 418 N ILE 54 0.085 2.003 -5.591 1.00 0.00 ATOM 419 CA ILE 54 0.554 2.800 -4.465 1.00 0.00 ATOM 420 CB ILE 54 1.955 3.408 -4.739 1.00 0.00 ATOM 421 CG1 ILE 54 2.986 2.281 -4.938 1.00 0.00 ATOM 422 CG2 ILE 54 2.356 4.349 -3.590 1.00 0.00 ATOM 423 CD1 ILE 54 3.256 1.417 -3.670 1.00 0.00 ATOM 424 O ILE 54 -0.865 4.621 -5.121 1.00 0.00 ATOM 425 C ILE 54 -0.449 3.917 -4.201 1.00 0.00 ATOM 426 N ILE 55 -0.841 4.071 -2.939 1.00 0.00 ATOM 427 CA ILE 55 -1.780 5.117 -2.556 1.00 0.00 ATOM 428 CB ILE 55 -2.968 4.498 -1.808 1.00 0.00 ATOM 429 CG1 ILE 55 -3.644 3.475 -2.729 1.00 0.00 ATOM 430 CG2 ILE 55 -3.945 5.593 -1.402 1.00 0.00 ATOM 431 CD1 ILE 55 -4.777 2.703 -2.089 1.00 0.00 ATOM 432 O ILE 55 -0.640 5.659 -0.514 1.00 0.00 ATOM 433 C ILE 55 -1.046 6.058 -1.606 1.00 0.00 ATOM 434 N ASP 56 -0.922 7.318 -2.009 1.00 0.00 ATOM 435 CA ASP 56 -0.229 8.315 -1.201 1.00 0.00 ATOM 436 CB ASP 56 0.075 9.566 -2.030 1.00 0.00 ATOM 437 CG ASP 56 1.199 9.390 -3.043 1.00 0.00 ATOM 438 OD1 ASP 56 1.876 8.392 -2.982 1.00 0.00 ATOM 439 OD2 ASP 56 1.272 10.173 -3.960 1.00 0.00 ATOM 440 O ASP 56 -2.224 8.280 0.123 1.00 0.00 ATOM 441 C ASP 56 -1.067 8.690 0.017 1.00 0.00 ATOM 442 N PRO 57 -0.417 9.273 1.019 1.00 0.00 ATOM 443 CA PRO 57 -1.092 9.645 2.256 1.00 0.00 ATOM 444 CB PRO 57 -0.083 10.440 3.012 1.00 0.00 ATOM 445 CG PRO 57 0.679 11.133 1.926 1.00 0.00 ATOM 446 CD PRO 57 0.870 10.032 0.894 1.00 0.00 ATOM 447 O PRO 57 -3.141 10.770 2.801 1.00 0.00 ATOM 448 C PRO 57 -2.230 10.625 1.987 1.00 0.00 ATOM 449 N GLU 58 -2.145 11.329 0.863 1.00 0.00 ATOM 450 CA GLU 58 -3.164 12.301 0.488 1.00 0.00 ATOM 451 CB GLU 58 -2.564 13.363 -0.377 1.00 0.00 ATOM 452 CG GLU 58 -1.524 14.206 0.403 1.00 0.00 ATOM 453 CD GLU 58 -2.083 14.820 1.689 1.00 0.00 ATOM 454 OE1 GLU 58 -3.162 15.500 1.654 1.00 0.00 ATOM 455 OE2 GLU 58 -1.451 14.635 2.748 1.00 0.00 ATOM 456 O GLU 58 -5.279 12.307 -0.647 1.00 0.00 ATOM 457 C GLU 58 -4.355 11.632 -0.192 1.00 0.00 ATOM 458 N GLY 59 -4.362 10.303 -0.189 1.00 0.00 ATOM 459 CA GLY 59 -5.473 9.542 -0.750 1.00 0.00 ATOM 460 O GLY 59 -6.121 8.687 -2.898 1.00 0.00 ATOM 461 C GLY 59 -5.314 9.358 -2.256 1.00 0.00 ATOM 462 N ASN 60 -4.242 9.920 -2.806 1.00 0.00 ATOM 463 CA ASN 60 -3.964 9.806 -4.232 1.00 0.00 ATOM 464 CB ASN 60 -2.845 10.741 -4.655 1.00 0.00 ATOM 465 CG ASN 60 -3.217 12.196 -4.597 1.00 0.00 ATOM 466 ND2 ASN 60 -2.213 13.035 -4.596 1.00 0.00 ATOM 467 OD1 ASN 60 -4.399 12.558 -4.627 1.00 0.00 ATOM 468 O ASN 60 -2.717 7.770 -4.112 1.00 0.00 ATOM 469 C ASN 60 -3.616 8.390 -4.678 1.00 0.00 ATOM 470 N ASP 61 -4.242 7.905 -5.693 1.00 0.00 ATOM 471 CA ASP 61 -3.959 6.575 -6.230 1.00 0.00 ATOM 472 CB ASP 61 -5.068 6.032 -7.122 1.00 0.00 ATOM 473 CG ASP 61 -4.899 4.575 -7.493 1.00 0.00 ATOM 474 OD1 ASP 61 -3.810 4.178 -7.920 1.00 0.00 ATOM 475 OD2 ASP 61 -5.888 3.832 -7.375 1.00 0.00 ATOM 476 O ASP 61 -2.728 7.466 -8.086 1.00 0.00 ATOM 477 C ASP 61 -2.730 6.697 -7.125 1.00 0.00 ATOM 478 N VAL 62 -1.712 5.895 -6.836 1.00 0.00 ATOM 479 CA VAL 62 -0.522 5.834 -7.675 1.00 0.00 ATOM 480 CB VAL 62 0.766 6.093 -6.833 1.00 0.00 ATOM 481 CG1 VAL 62 2.015 6.262 -7.721 1.00 0.00 ATOM 482 CG2 VAL 62 0.607 7.309 -5.905 1.00 0.00 ATOM 483 O VAL 62 -0.427 3.459 -8.007 1.00 0.00 ATOM 484 C VAL 62 -0.544 4.570 -8.526 1.00 0.00 ATOM 485 N THR 63 -0.683 4.744 -9.836 1.00 0.00 ATOM 486 CA THR 63 -0.699 3.620 -10.763 1.00 0.00 ATOM 487 CB THR 63 -1.653 3.883 -11.976 1.00 0.00 ATOM 488 CG2 THR 63 -3.021 4.344 -11.512 1.00 0.00 ATOM 489 OG1 THR 63 -1.076 4.889 -12.810 1.00 0.00 ATOM 490 O THR 63 1.622 4.080 -11.121 1.00 0.00 ATOM 491 C THR 63 0.703 3.276 -11.245 1.00 0.00 ATOM 492 N PRO 64 0.872 2.062 -11.769 1.00 0.00 ATOM 493 CA PRO 64 2.187 1.644 -12.260 1.00 0.00 ATOM 494 CB PRO 64 1.943 0.211 -12.732 1.00 0.00 ATOM 495 CG PRO 64 0.832 -0.260 -11.841 1.00 0.00 ATOM 496 CD PRO 64 -0.083 0.936 -11.795 1.00 0.00 ATOM 497 O PRO 64 3.864 2.909 -13.435 1.00 0.00 ATOM 498 C PRO 64 2.684 2.579 -13.369 1.00 0.00 ATOM 499 N GLU 65 1.757 2.989 -14.239 1.00 0.00 ATOM 500 CA GLU 65 2.083 3.889 -15.340 1.00 0.00 ATOM 501 CB GLU 65 0.929 4.090 -16.271 1.00 0.00 ATOM 502 CG GLU 65 0.652 2.865 -17.121 1.00 0.00 ATOM 503 CD GLU 65 1.889 2.396 -17.864 1.00 0.00 ATOM 504 OE1 GLU 65 2.463 3.201 -18.632 1.00 0.00 ATOM 505 OE2 GLU 65 2.290 1.229 -17.679 1.00 0.00 ATOM 506 O GLU 65 3.487 5.831 -15.297 1.00 0.00 ATOM 507 C GLU 65 2.544 5.230 -14.784 1.00 0.00 ATOM 508 N LYS 66 1.967 5.637 -13.657 1.00 0.00 ATOM 509 CA LYS 66 2.336 6.894 -13.026 1.00 0.00 ATOM 510 CB LYS 66 1.357 7.266 -11.933 1.00 0.00 ATOM 511 CG LYS 66 -0.028 7.561 -12.528 1.00 0.00 ATOM 512 CD LYS 66 -1.054 7.848 -11.444 1.00 0.00 ATOM 513 CE LYS 66 -2.362 8.342 -12.053 1.00 0.00 ATOM 514 NZ LYS 66 -3.225 9.008 -11.030 1.00 0.00 ATOM 515 O LYS 66 4.524 7.760 -12.535 1.00 0.00 ATOM 516 C LYS 66 3.738 6.813 -12.432 1.00 0.00 ATOM 517 N LEU 67 4.067 5.667 -11.840 1.00 0.00 ATOM 518 CA LEU 67 5.393 5.474 -11.253 1.00 0.00 ATOM 519 CB LEU 67 5.467 4.124 -10.537 1.00 0.00 ATOM 520 CG LEU 67 4.851 4.105 -9.140 1.00 0.00 ATOM 521 CD1 LEU 67 4.512 2.679 -8.762 1.00 0.00 ATOM 522 CD2 LEU 67 5.822 4.720 -8.144 1.00 0.00 ATOM 523 O LEU 67 7.477 6.214 -12.199 1.00 0.00 ATOM 524 C LEU 67 6.461 5.531 -12.346 1.00 0.00 ATOM 525 N LYS 68 6.177 4.892 -13.476 1.00 0.00 ATOM 526 CA LYS 68 7.094 4.863 -14.608 1.00 0.00 ATOM 527 CB LYS 68 6.574 3.910 -15.677 1.00 0.00 ATOM 528 CG LYS 68 7.630 2.980 -16.223 1.00 0.00 ATOM 529 CD LYS 68 8.108 3.447 -17.581 1.00 0.00 ATOM 530 CE LYS 68 8.293 2.269 -18.523 1.00 0.00 ATOM 531 NZ LYS 68 9.572 1.556 -18.237 1.00 0.00 ATOM 532 O LYS 68 8.409 6.641 -15.535 1.00 0.00 ATOM 533 C LYS 68 7.291 6.248 -15.214 1.00 0.00 ATOM 534 N ARG 69 6.209 6.985 -15.393 1.00 0.00 ATOM 535 CA ARG 69 6.292 8.321 -15.971 1.00 0.00 ATOM 536 CB ARG 69 4.920 8.892 -16.300 1.00 0.00 ATOM 537 CG ARG 69 4.217 8.232 -17.476 1.00 0.00 ATOM 538 CD ARG 69 2.856 8.757 -17.748 1.00 0.00 ATOM 539 NE ARG 69 2.171 8.111 -18.856 1.00 0.00 ATOM 540 CZ ARG 69 0.908 8.385 -19.239 1.00 0.00 ATOM 541 NH1 ARG 69 0.179 9.264 -18.591 1.00 0.00 ATOM 542 NH2 ARG 69 0.415 7.728 -20.275 1.00 0.00 ATOM 543 O ARG 69 7.928 10.026 -15.546 1.00 0.00 ATOM 544 C ARG 69 7.080 9.269 -15.072 1.00 0.00 ATOM 545 N GLU 70 6.809 9.207 -13.773 1.00 0.00 ATOM 546 CA GLU 70 7.492 10.059 -12.806 1.00 0.00 ATOM 547 CB GLU 70 6.766 9.970 -11.429 1.00 0.00 ATOM 548 CG GLU 70 7.345 10.870 -10.333 1.00 0.00 ATOM 549 CD GLU 70 7.291 12.356 -10.677 1.00 0.00 ATOM 550 OE1 GLU 70 6.295 12.809 -11.283 1.00 0.00 ATOM 551 OE2 GLU 70 8.252 13.075 -10.330 1.00 0.00 ATOM 552 O GLU 70 9.818 10.571 -12.487 1.00 0.00 ATOM 553 C GLU 70 8.973 9.702 -12.696 1.00 0.00 ATOM 554 N GLN 71 9.274 8.416 -12.826 1.00 0.00 ATOM 555 CA GLN 71 10.653 7.943 -12.737 1.00 0.00 ATOM 556 CB GLN 71 10.695 6.413 -12.686 1.00 0.00 ATOM 557 CG GLN 71 10.204 5.819 -11.378 1.00 0.00 ATOM 558 CD GLN 71 10.145 4.304 -11.417 1.00 0.00 ATOM 559 OE1 GLN 71 10.383 3.685 -12.457 1.00 0.00 ATOM 560 NE2 GLN 71 9.821 3.697 -10.279 1.00 0.00 ATOM 561 O GLN 71 12.503 9.061 -13.785 1.00 0.00 ATOM 562 C GLN 71 11.461 8.424 -13.928 1.00 0.00 ATOM 563 N ARG 72 10.970 8.203 -15.145 1.00 0.00 ATOM 564 CA ARG 72 11.575 8.782 -16.310 1.00 0.00 ATOM 565 CB ARG 72 10.933 8.340 -17.579 1.00 0.00 ATOM 566 CG ARG 72 11.121 6.857 -17.886 1.00 0.00 ATOM 567 CD ARG 72 12.527 6.515 -18.348 1.00 0.00 ATOM 568 NE ARG 72 12.820 7.115 -19.655 1.00 0.00 ATOM 569 CZ ARG 72 12.449 6.602 -20.831 1.00 0.00 ATOM 570 NH1 ARG 72 11.761 5.464 -20.886 1.00 0.00 ATOM 571 NH2 ARG 72 12.769 7.233 -21.965 1.00 0.00 ATOM 572 O ARG 72 12.618 10.933 -16.475 1.00 0.00 ATOM 573 C ARG 72 11.603 10.309 -16.196 1.00 0.00 ATOM 574 N ASN 73 10.501 10.917 -15.767 1.00 0.00 ATOM 575 CA ASN 73 10.429 12.379 -15.613 1.00 0.00 ATOM 576 CB ASN 73 8.937 12.783 -15.412 1.00 0.00 ATOM 577 CG ASN 73 8.071 12.571 -16.637 1.00 0.00 ATOM 578 ND2 ASN 73 6.762 12.551 -16.423 1.00 0.00 ATOM 579 OD1 ASN 73 8.560 12.446 -17.760 1.00 0.00 ATOM 580 O ASN 73 11.709 14.075 -14.506 1.00 0.00 ATOM 581 C ASN 73 11.374 12.902 -14.533 1.00 0.00 ATOM 582 N ASN 74 11.813 12.046 -13.615 1.00 0.00 ATOM 583 CA ASN 74 12.749 12.455 -12.574 1.00 0.00 ATOM 584 CB ASN 74 12.399 11.871 -11.218 1.00 0.00 ATOM 585 CG ASN 74 11.165 12.468 -10.603 1.00 0.00 ATOM 586 ND2 ASN 74 10.557 11.721 -9.715 1.00 0.00 ATOM 587 OD1 ASN 74 10.808 13.622 -10.871 1.00 0.00 ATOM 588 O ASN 74 15.110 12.224 -12.206 1.00 0.00 ATOM 589 C ASN 74 14.168 12.066 -12.980 1.00 0.00 ATOM 590 N LYS 75 14.310 11.561 -14.201 1.00 0.00 ATOM 591 CA LYS 75 15.615 11.167 -14.718 1.00 0.00 ATOM 592 CB LYS 75 16.566 12.364 -14.776 1.00 0.00 ATOM 593 CG LYS 75 16.096 13.499 -15.677 1.00 0.00 ATOM 594 CD LYS 75 17.132 14.612 -15.752 1.00 0.00 ATOM 595 CE LYS 75 16.618 15.794 -16.558 1.00 0.00 ATOM 596 NZ LYS 75 17.621 16.890 -16.639 1.00 0.00 ATOM 597 O LYS 75 17.407 10.278 -13.380 1.00 0.00 ATOM 598 C LYS 75 16.233 10.173 -13.740 1.00 0.00 ATOM 599 N LEU 76 15.338 9.174 -13.352 1.00 0.00 ATOM 600 CA LEU 76 15.781 8.135 -12.428 1.00 0.00 ATOM 601 CB LEU 76 14.577 7.299 -11.975 1.00 0.00 ATOM 602 CG LEU 76 14.908 6.142 -11.021 1.00 0.00 ATOM 603 CD1 LEU 76 15.446 6.691 -9.706 1.00 0.00 ATOM 604 CD2 LEU 76 13.659 5.304 -10.787 1.00 0.00 ATOM 605 O LEU 76 16.440 6.701 -14.237 1.00 0.00 ATOM 606 C LEU 76 16.768 7.258 -13.188 1.00 0.00 ATOM 607 N HIS 77 17.983 7.148 -12.659 1.00 0.00 ATOM 608 CA HIS 77 18.993 6.270 -13.237 1.00 0.00 ATOM 609 CB HIS 77 20.329 6.422 -12.524 1.00 0.00 ATOM 610 CG HIS 77 21.003 7.722 -12.806 1.00 0.00 ATOM 611 CD2 HIS 77 21.599 8.192 -13.931 1.00 0.00 ATOM 612 ND1 HIS 77 21.056 8.746 -11.887 1.00 0.00 ATOM 613 CE1 HIS 77 21.650 9.795 -12.432 1.00 0.00 ATOM 614 NE2 HIS 77 21.988 9.483 -13.673 1.00 0.00 ATOM 615 O HIS 77 17.929 4.471 -12.053 1.00 0.00 ATOM 616 C HIS 77 18.561 4.812 -13.054 1.00 0.00 ATOM 617 N LEU 78 18.854 3.997 -14.047 1.00 0.00 ATOM 618 CA LEU 78 18.508 2.575 -13.983 1.00 0.00 ATOM 619 CB LEU 78 18.908 1.841 -15.247 1.00 0.00 ATOM 620 CG LEU 78 18.187 2.309 -16.509 1.00 0.00 ATOM 621 CD1 LEU 78 18.734 1.571 -17.722 1.00 0.00 ATOM 622 CD2 LEU 78 16.689 2.166 -16.444 1.00 0.00 ATOM 623 O LEU 78 18.609 1.126 -12.062 1.00 0.00 ATOM 624 C LEU 78 19.219 1.928 -12.782 1.00 0.00 ATOM 625 N GLU 79 20.479 2.215 -12.595 1.00 0.00 ATOM 626 CA GLU 79 21.240 1.635 -11.489 1.00 0.00 ATOM 627 CB GLU 79 22.699 2.017 -11.589 1.00 0.00 ATOM 628 CG GLU 79 23.448 1.239 -12.670 1.00 0.00 ATOM 629 CD GLU 79 23.113 -0.247 -12.668 1.00 0.00 ATOM 630 OE1 GLU 79 22.714 -0.776 -13.728 1.00 0.00 ATOM 631 OE2 GLU 79 23.253 -0.888 -11.606 1.00 0.00 ATOM 632 O GLU 79 20.844 1.367 -9.149 1.00 0.00 ATOM 633 C GLU 79 20.669 2.068 -10.139 1.00 0.00 ATOM 634 N HIS 80 20.211 3.314 -10.059 1.00 0.00 ATOM 635 CA HIS 80 19.644 3.835 -8.817 1.00 0.00 ATOM 636 CB HIS 80 19.428 5.360 -8.936 1.00 0.00 ATOM 637 CG HIS 80 18.820 5.989 -7.723 1.00 0.00 ATOM 638 CD2 HIS 80 17.537 6.044 -7.284 1.00 0.00 ATOM 639 ND1 HIS 80 19.572 6.684 -6.796 1.00 0.00 ATOM 640 CE1 HIS 80 18.781 7.105 -5.824 1.00 0.00 ATOM 641 NE2 HIS 80 17.534 6.764 -6.112 1.00 0.00 ATOM 642 O HIS 80 18.114 2.611 -7.386 1.00 0.00 ATOM 643 C HIS 80 18.317 3.106 -8.506 1.00 0.00 ATOM 644 N HIS 81 17.495 2.962 -9.533 1.00 0.00 ATOM 645 CA HIS 81 16.223 2.267 -9.372 1.00 0.00 ATOM 646 CB HIS 81 15.469 2.287 -10.681 1.00 0.00 ATOM 647 CG HIS 81 14.198 1.501 -10.658 1.00 0.00 ATOM 648 CD2 HIS 81 13.900 0.273 -11.141 1.00 0.00 ATOM 649 ND1 HIS 81 13.037 1.985 -10.092 1.00 0.00 ATOM 650 CE1 HIS 81 12.080 1.084 -10.222 1.00 0.00 ATOM 651 NE2 HIS 81 12.578 0.035 -10.852 1.00 0.00 ATOM 652 O HIS 81 15.617 0.280 -8.165 1.00 0.00 ATOM 653 C HIS 81 16.395 0.811 -8.959 1.00 0.00 ATOM 654 N HIS 82 17.488 0.204 -9.575 1.00 0.00 ATOM 655 CA HIS 82 17.777 -1.167 -9.174 1.00 0.00 ATOM 656 CB HIS 82 18.018 -2.046 -10.405 1.00 0.00 ATOM 657 CG HIS 82 16.828 -2.150 -11.310 1.00 0.00 ATOM 658 CD2 HIS 82 16.575 -1.594 -12.516 1.00 0.00 ATOM 659 ND1 HIS 82 15.721 -2.910 -10.997 1.00 0.00 ATOM 660 CE1 HIS 82 14.836 -2.814 -11.974 1.00 0.00 ATOM 661 NE2 HIS 82 15.330 -2.021 -12.908 1.00 0.00 ATOM 662 O HIS 82 19.525 -2.312 -7.989 1.00 0.00 ATOM 663 C HIS 82 18.971 -1.239 -8.227 1.00 0.00 ATOM 664 N HIS 83 19.382 -0.038 -7.730 1.00 0.00 ATOM 665 CA HIS 83 20.509 -0.030 -6.787 1.00 0.00 ATOM 666 CB HIS 83 20.773 1.323 -6.235 1.00 0.00 ATOM 667 CG HIS 83 21.834 1.349 -5.177 1.00 0.00 ATOM 668 CD2 HIS 83 21.773 1.673 -3.864 1.00 0.00 ATOM 669 ND1 HIS 83 23.149 1.020 -5.430 1.00 0.00 ATOM 670 CE1 HIS 83 23.851 1.142 -4.319 1.00 0.00 ATOM 671 NE2 HIS 83 23.041 1.536 -3.353 1.00 0.00 ATOM 672 O HIS 83 21.051 -1.736 -5.181 1.00 0.00 ATOM 673 C HIS 83 20.210 -0.932 -5.603 1.00 0.00 ATOM 674 N HIS 84 18.988 -0.857 -5.094 1.00 0.00 ATOM 675 CA HIS 84 18.583 -1.705 -3.976 1.00 0.00 ATOM 676 CB HIS 84 17.153 -1.348 -3.556 1.00 0.00 ATOM 677 CG HIS 84 16.611 -2.217 -2.462 1.00 0.00 ATOM 678 CD2 HIS 84 15.707 -3.226 -2.491 1.00 0.00 ATOM 679 ND1 HIS 84 17.023 -2.108 -1.153 1.00 0.00 ATOM 680 CE1 HIS 84 16.398 -3.013 -0.420 1.00 0.00 ATOM 681 NE2 HIS 84 15.594 -3.704 -1.208 1.00 0.00 ATOM 682 O HIS 84 19.117 -4.011 -3.516 1.00 0.00 ATOM 683 C HIS 84 18.672 -3.190 -4.325 1.00 0.00 ATOM 684 N HIS 85 18.223 -3.535 -5.533 1.00 0.00 ATOM 685 CA HIS 85 18.242 -4.924 -5.993 1.00 0.00 ATOM 686 CB HIS 85 17.379 -5.080 -7.243 1.00 0.00 ATOM 687 CG HIS 85 15.953 -5.400 -6.947 1.00 0.00 ATOM 688 CD2 HIS 85 14.933 -4.618 -6.523 1.00 0.00 ATOM 689 ND1 HIS 85 15.428 -6.663 -7.116 1.00 0.00 ATOM 690 CE1 HIS 85 14.142 -6.645 -6.802 1.00 0.00 ATOM 691 NE2 HIS 85 13.814 -5.415 -6.447 1.00 0.00 ATOM 692 O HIS 85 19.892 -6.639 -6.031 1.00 0.00 ATOM 693 C HIS 85 19.649 -5.463 -6.259 1.00 0.00 TER END