PFRMAT TS TARGET T0474 AUTHOR 4008-1775-0004 METHOD The SAM-T08 hand predictions use methods similar to SAM_T06 in CASP7. METHOD METHOD We start with a fully automated method (implemented as the SAM-T08-server): METHOD METHOD Use the SAM-T2K, SAM-T04, and SAM-T06 methods for finding homologs METHOD of the target and aligning them. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. These neural nets have been newly trained METHOD for CASP8 with an improved training protocol. The neural nets for METHOD the 3 different multiple sequence alignments are independently METHOD trained, so combining them should offer improved performance. METHOD METHOD We currently use 15 local-structure alphabets: METHOD STR2 an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) METHOD STR4 an attempt at an alphabet like STR2, but not requiring DSSP. METHOD This alphabet may be trying to make some irrelevant METHOD distinctions as well. 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 PB de Brevern's protein blocks METHOD METHOD N_NOTOR METHOD N_NOTOR2 METHOD O_NOTOR METHOD O_NOTOR2 alphabets based on the torsion angle of METHOD backbone hydrogen bonds METHOD METHOD N_SEP METHOD O_SEP alphabets based on the separation of donor and METHOD acceptor for backbone hydrogen bonds METHOD 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 METHOD DSSP_EHL2 CASP's collapse of the DSSP alphabet METHOD DSSP_EHL2 is not predicted directly by a METHOD neural net, but is computed as a weighted METHOD average of the other backbone alphabet predictions. METHOD METHOD We make 2-track HMMs with each alphabet with the amino-acid track METHOD having a weight of 1 and the local structure track having a weight METHOD of 0.1 (for backbone alphabets) or 0.3 (for burial alphabets). METHOD We use these HMMs to score a template library of about METHOD 14000 (t06), 16000 (t04), or 18000 (t2k) templates. METHOD The template libraries are expanded weekly, but old template HMMs METHOD are not rebuilt. The target HMMs are used to score consensus METHOD sequences for the templates, to get a cheap approximation of METHOD profile-profile scoring, which does not yet work in the SAM package. METHOD METHOD We also used single-track HMMs to score not just the template METHOD library, but a non-redundant copy of the entire PDB. This scoring METHOD is done with real sequences, not consensus sequences. METHOD METHOD All the target HMMs use a new calibration method the provides more METHOD accurate E-values than before, and can be used even with METHOD local-structure alphabets that used to give us trouble (such as METHOD protein blocks). METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence. Later this summer, we METHOD hope to be able to use multi-track template HMMs, but we have not METHOD had time to calibrate such models while keeping the code METHOD compatible with the old libraries, so the template libraries METHOD currently use old calibrations, with somewhat optimistic E-values. 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 settings on the SAM alignment software. 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. Two different neural net METHOD methods were used, and the results submitted separately. METHOD METHOD CB-CB constraints were extracted from the alignments and a METHOD combinatorial optimization done to choose a most-believable METHOD subset. METHOD METHOD Then the "undertaker" program (named because it originally METHOD optimized burial) is used to try to combine the alignments and the METHOD fragments into a consistent 3D model. No single alignment or METHOD parent template was used as a frozen core, though in many cases METHOD one had much more influence than the others. The alignment scores METHOD were not used by undertaker, but were used only to pick the set METHOD of alignments and fragments that undertaker would see. METHOD METHOD The cost functions used by undertaker rely heavily on the METHOD alignment constraints, on helix and strand constraints generated METHOD from the secondary-structure predictions, and on the neural-net METHOD predictions of local properties that undertaker can measure. METHOD The residue-residue contact predictions are also given to METHOD undertaker, but have less weight. There are also a number of METHOD built-in cost functions (breaks, clashes, burial, ...) that are METHOD included in the cost function. METHOD METHOD The automatic script runs the undertaker-optimized model through METHOD gromacs (to fix small clashes and breaks) and repacks the METHOD sidechains using Rosetta, but these post-undertaker optimizations METHOD are not included in the server predictions. They can be used in METHOD subsequent re-optimization. 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 We often do "polishing" runs, where all the current models are read in METHOD and optimization with undertaker's genetic algorithm is done with high METHOD crossover. METHOD METHOD Some improvements in undertaker include better communication with METHOD SCWRL for initial model building form alignments (now using the METHOD standard protocol that identical residues have fixed rotamers, rather METHOD than being reoptimized by SCWRL), more cost functions based on the METHOD neural net predictions, multiple constraint sets (for easier METHOD weighting of the importance of different constraints), and some new METHOD conformation-change operators (Backrub and BigBackrub). METHOD METHOD We also created model-quality-assessment methods for CASP8, which we METHOD are applying to the server predictions. We do two optimizations from the METHOD top 10 models with two of the MQA methods, and consider these models METHOD as possible alternatives to our natively-generated models. METHOD METHOD My initial attempts to model this protein as a monomer failed miserably. METHOD Eventually I realized that this was an obligate dimer, and managed to METHOD get decent models up to N49. Beyond that, the molecule is likely to METHOD be floppy (based on such templates as 2an7A), but I only worked on two METHOD models. The C-terminal helices may be real, but their positioning METHOD relative to the N-terminal domain is uncertain. METHOD METHOD All these models are from SAM+UNDERTAKER models. METHOD If CASP had not been so very rushed at the end, I would have tried METHOD building and optimizing dimers from several of the metaserver models, METHOD to get a wider range of models. METHOD METHOD 1 T0474.try16-opt3.unpack.gromacs0.repack-nonPC.pdb chain A # < chimera-try12-try13 METHOD 2 T0474.try14-opt3.unpack.pdb chain A # < chimera-try12-try13 METHOD 3 T0474.try15-opt3.unpack.pdb chain A # < try12-opt3 METHOD 4 T0474.try12-opt3.unpack.pdb chain A # < dimer-try3-2cpg METHOD 5 T0474.try13-opt3.unpack.pdb chain A # < try9-opt3 < dimer-try3-2cpg METHOD METHOD (try3 from 3cpgA) REMARK 6 REMARK 6 T0474 model 3 Sun Jul 13 07:46:43 2008 MODEL 3 PARENT N/A ATOM 1 N MET 1 26.454 28.117 8.891 1.00 0.00 ATOM 2 CA MET 1 26.327 26.895 8.046 1.00 0.00 ATOM 3 CB MET 1 25.889 27.274 6.626 1.00 0.00 ATOM 4 CG MET 1 24.388 27.478 6.462 1.00 0.00 ATOM 5 SD MET 1 23.624 28.769 7.680 1.00 0.00 ATOM 6 CE MET 1 22.939 27.548 9.014 1.00 0.00 ATOM 7 O MET 1 27.612 24.921 7.613 1.00 0.00 ATOM 8 C MET 1 27.623 26.099 7.967 1.00 0.00 ATOM 9 N ASN 2 28.733 26.739 8.341 1.00 0.00 ATOM 10 CA ASN 2 30.027 26.072 8.310 1.00 0.00 ATOM 11 CB ASN 2 31.153 27.188 8.373 1.00 0.00 ATOM 12 CG ASN 2 31.166 28.041 7.115 1.00 0.00 ATOM 13 ND2 ASN 2 31.698 29.251 7.218 1.00 0.00 ATOM 14 OD1 ASN 2 30.665 27.637 6.061 1.00 0.00 ATOM 15 O ASN 2 31.078 24.090 9.135 1.00 0.00 ATOM 16 C ASN 2 30.160 24.904 9.227 1.00 0.00 ATOM 17 N SER 3 29.252 24.799 10.120 1.00 0.00 ATOM 18 CA SER 3 29.325 23.693 11.004 1.00 0.00 ATOM 19 CB SER 3 28.546 24.052 12.337 1.00 0.00 ATOM 20 OG SER 3 28.688 22.966 13.259 1.00 0.00 ATOM 21 O SER 3 29.423 21.311 10.741 1.00 0.00 ATOM 22 C SER 3 29.028 22.384 10.282 1.00 0.00 ATOM 23 N LEU 4 28.333 22.472 9.153 1.00 0.00 ATOM 24 CA LEU 4 28.005 21.305 8.402 1.00 0.00 ATOM 25 CB LEU 4 26.612 22.078 7.560 1.00 0.00 ATOM 26 CG LEU 4 27.079 22.444 6.162 1.00 0.00 ATOM 27 CD1 LEU 4 27.007 21.227 5.215 1.00 0.00 ATOM 28 CD2 LEU 4 26.226 23.602 5.627 1.00 0.00 ATOM 29 O LEU 4 29.104 19.569 7.200 1.00 0.00 ATOM 30 C LEU 4 29.167 20.708 7.666 1.00 0.00 ATOM 31 N ALA 5 30.247 21.473 7.556 1.00 0.00 ATOM 32 CA ALA 5 31.441 21.001 6.864 1.00 0.00 ATOM 33 CB ALA 5 31.726 21.941 5.650 1.00 0.00 ATOM 34 O ALA 5 33.579 20.050 7.304 1.00 0.00 ATOM 35 C ALA 5 32.693 20.826 7.691 1.00 0.00 ATOM 36 N GLY 6 32.866 21.526 8.805 1.00 0.00 ATOM 37 CA GLY 6 34.069 21.502 9.611 1.00 0.00 ATOM 38 O GLY 6 32.940 23.004 11.102 1.00 0.00 ATOM 39 C GLY 6 33.956 22.346 10.875 1.00 0.00 ATOM 40 N ILE 7 35.001 22.329 11.697 1.00 0.00 ATOM 41 CA ILE 7 34.996 23.090 12.910 1.00 0.00 ATOM 42 CB ILE 7 35.173 22.136 14.105 1.00 0.00 ATOM 43 CG1 ILE 7 36.483 21.356 13.976 1.00 0.00 ATOM 44 CG2 ILE 7 34.024 21.142 14.171 1.00 0.00 ATOM 45 CD1 ILE 7 36.861 20.589 15.224 1.00 0.00 ATOM 46 O ILE 7 36.637 24.469 13.989 1.00 0.00 ATOM 47 C ILE 7 36.139 24.099 12.924 1.00 0.00 ATOM 48 N ASP 8 36.552 24.546 11.742 1.00 0.00 ATOM 49 CA ASP 8 37.638 25.518 11.636 1.00 0.00 ATOM 50 CB ASP 8 38.065 25.762 10.191 1.00 0.00 ATOM 51 CG ASP 8 38.675 24.521 9.537 1.00 0.00 ATOM 52 OD1 ASP 8 39.088 23.598 10.256 1.00 0.00 ATOM 53 OD2 ASP 8 38.709 24.475 8.292 1.00 0.00 ATOM 54 O ASP 8 38.156 27.553 12.814 1.00 0.00 ATOM 55 C ASP 8 37.273 26.819 12.368 1.00 0.00 ATOM 56 N MET 9 35.978 27.095 12.486 1.00 0.00 ATOM 57 CA MET 9 35.522 28.302 13.165 1.00 0.00 ATOM 58 CB MET 9 34.253 28.862 12.485 1.00 0.00 ATOM 59 CG MET 9 34.481 29.443 11.102 1.00 0.00 ATOM 60 SD MET 9 32.928 29.962 10.374 1.00 0.00 ATOM 61 CE MET 9 32.584 31.472 11.323 1.00 0.00 ATOM 62 O MET 9 34.914 29.006 15.365 1.00 0.00 ATOM 63 C MET 9 35.136 28.062 14.605 1.00 0.00 ATOM 64 N GLY 10 35.054 26.792 14.990 1.00 0.00 ATOM 65 CA GLY 10 34.692 26.438 16.357 1.00 0.00 ATOM 66 O GLY 10 32.688 25.926 17.585 1.00 0.00 ATOM 67 C GLY 10 33.232 25.989 16.481 1.00 0.00 ATOM 68 N ARG 11 32.605 25.678 15.351 1.00 0.00 ATOM 69 CA ARG 11 31.216 25.236 15.354 1.00 0.00 ATOM 70 CB ARG 11 30.574 25.428 13.982 1.00 0.00 ATOM 71 CG ARG 11 30.491 26.880 13.528 1.00 0.00 ATOM 72 CD ARG 11 29.936 26.989 12.109 1.00 0.00 ATOM 73 NE ARG 11 29.965 28.358 11.593 1.00 0.00 ATOM 74 CZ ARG 11 29.173 29.342 12.015 1.00 0.00 ATOM 75 NH1 ARG 11 28.276 29.120 12.968 1.00 0.00 ATOM 76 NH2 ARG 11 29.279 30.555 11.486 1.00 0.00 ATOM 77 O ARG 11 32.112 23.017 15.178 1.00 0.00 ATOM 78 C ARG 11 31.178 23.725 15.559 1.00 0.00 ATOM 79 N ILE 12 30.100 23.234 16.161 1.00 0.00 ATOM 80 CA ILE 12 29.959 21.808 16.406 1.00 0.00 ATOM 81 CB ILE 12 29.749 22.088 18.191 1.00 0.00 ATOM 82 CG1 ILE 12 28.221 22.107 18.302 1.00 0.00 ATOM 83 CG2 ILE 12 30.384 23.405 18.705 1.00 0.00 ATOM 84 CD1 ILE 12 27.683 22.242 19.735 1.00 0.00 ATOM 85 O ILE 12 27.752 22.512 17.042 1.00 0.00 ATOM 86 C ILE 12 28.432 21.734 16.361 1.00 0.00 ATOM 87 N LEU 13 27.860 20.868 15.523 1.00 0.00 ATOM 88 CA LEU 13 26.410 20.770 15.396 1.00 0.00 ATOM 89 CB LEU 13 26.661 20.252 13.955 1.00 0.00 ATOM 90 CG LEU 13 25.549 19.615 13.102 1.00 0.00 ATOM 91 CD1 LEU 13 25.170 18.258 13.654 1.00 0.00 ATOM 92 CD2 LEU 13 24.349 20.533 13.047 1.00 0.00 ATOM 93 O LEU 13 26.693 18.747 16.663 1.00 0.00 ATOM 94 C LEU 13 25.971 19.714 16.412 1.00 0.00 ATOM 95 N LEU 14 24.791 19.901 16.994 1.00 0.00 ATOM 96 CA LEU 14 24.273 18.955 17.976 1.00 0.00 ATOM 97 CB LEU 14 23.833 19.561 19.285 1.00 0.00 ATOM 98 CG LEU 14 24.876 20.035 20.288 1.00 0.00 ATOM 99 CD1 LEU 14 24.138 20.546 21.526 1.00 0.00 ATOM 100 CD2 LEU 14 25.827 18.892 20.641 1.00 0.00 ATOM 101 O LEU 14 22.120 19.464 17.046 1.00 0.00 ATOM 102 C LEU 14 22.803 18.667 17.692 1.00 0.00 ATOM 103 N ASP 15 22.318 17.527 18.173 1.00 0.00 ATOM 104 CA ASP 15 20.929 17.151 17.964 1.00 0.00 ATOM 105 CB ASP 15 20.916 15.674 17.662 1.00 0.00 ATOM 106 CG ASP 15 19.623 15.277 16.980 1.00 0.00 ATOM 107 OD1 ASP 15 18.629 16.028 17.059 1.00 0.00 ATOM 108 OD2 ASP 15 19.517 14.208 16.341 1.00 0.00 ATOM 109 O ASP 15 20.731 16.719 20.318 1.00 0.00 ATOM 110 C ASP 15 20.225 17.232 19.319 1.00 0.00 ATOM 111 N LEU 16 19.063 17.875 19.349 1.00 0.00 ATOM 112 CA LEU 16 18.305 18.011 20.587 1.00 0.00 ATOM 113 CB LEU 16 18.345 19.481 21.017 1.00 0.00 ATOM 114 CG LEU 16 19.639 20.093 21.540 1.00 0.00 ATOM 115 CD1 LEU 16 19.558 21.612 21.542 1.00 0.00 ATOM 116 CD2 LEU 16 19.999 19.606 22.943 1.00 0.00 ATOM 117 O LEU 16 16.238 17.872 19.376 1.00 0.00 ATOM 118 C LEU 16 16.900 17.473 20.335 1.00 0.00 ATOM 119 N SER 17 16.447 16.569 21.198 1.00 0.00 ATOM 120 CA SER 17 15.123 15.994 21.054 1.00 0.00 ATOM 121 CB SER 17 14.889 14.966 22.132 1.00 0.00 ATOM 122 OG SER 17 14.823 15.557 23.425 1.00 0.00 ATOM 123 O SER 17 14.421 18.235 21.543 1.00 0.00 ATOM 124 C SER 17 14.121 17.143 21.058 1.00 0.00 ATOM 125 N ASN 18 12.933 16.896 20.515 1.00 0.00 ATOM 126 CA ASN 18 11.903 17.919 20.468 1.00 0.00 ATOM 127 CB ASN 18 10.656 17.307 19.823 1.00 0.00 ATOM 128 CG ASN 18 10.821 17.079 18.334 1.00 0.00 ATOM 129 ND2 ASN 18 9.937 16.271 17.761 1.00 0.00 ATOM 130 OD1 ASN 18 11.733 17.624 17.710 1.00 0.00 ATOM 131 O ASN 18 11.430 19.671 22.038 1.00 0.00 ATOM 132 C ASN 18 11.574 18.462 21.854 1.00 0.00 ATOM 133 N GLU 19 11.455 17.566 22.830 1.00 0.00 ATOM 134 CA GLU 19 11.146 17.973 24.188 1.00 0.00 ATOM 135 CB GLU 19 10.997 16.665 25.074 1.00 0.00 ATOM 136 CG GLU 19 9.775 15.789 24.804 1.00 0.00 ATOM 137 CD GLU 19 9.786 15.146 23.425 1.00 0.00 ATOM 138 OE1 GLU 19 10.850 14.649 23.001 1.00 0.00 ATOM 139 OE2 GLU 19 8.720 15.122 22.769 1.00 0.00 ATOM 140 O GLU 19 11.959 19.837 25.433 1.00 0.00 ATOM 141 C GLU 19 12.234 18.842 24.762 1.00 0.00 ATOM 142 N VAL 20 13.482 18.471 24.499 1.00 0.00 ATOM 143 CA VAL 20 14.619 19.237 24.999 1.00 0.00 ATOM 144 CB VAL 20 15.983 18.590 24.782 1.00 0.00 ATOM 145 CG1 VAL 20 17.074 19.483 25.338 1.00 0.00 ATOM 146 CG2 VAL 20 16.014 17.233 25.465 1.00 0.00 ATOM 147 O VAL 20 14.959 21.624 25.074 1.00 0.00 ATOM 148 C VAL 20 14.594 20.660 24.401 1.00 0.00 ATOM 149 N ILE 21 14.165 20.776 23.149 1.00 0.00 ATOM 150 CA ILE 21 14.099 22.076 22.489 1.00 0.00 ATOM 151 CB ILE 21 13.623 21.940 21.043 1.00 0.00 ATOM 152 CG1 ILE 21 14.722 21.288 20.187 1.00 0.00 ATOM 153 CG2 ILE 21 13.260 23.325 20.447 1.00 0.00 ATOM 154 CD1 ILE 21 14.205 20.847 18.800 1.00 0.00 ATOM 155 O ILE 21 13.446 24.145 23.516 1.00 0.00 ATOM 156 C ILE 21 13.146 22.986 23.271 1.00 0.00 ATOM 157 N LYS 22 12.020 22.445 23.707 1.00 0.00 ATOM 158 CA LYS 22 11.015 23.290 24.381 1.00 0.00 ATOM 159 CB LYS 22 9.707 22.529 24.505 1.00 0.00 ATOM 160 CG LYS 22 8.962 22.537 23.153 1.00 0.00 ATOM 161 CD LYS 22 7.690 21.652 23.113 1.00 0.00 ATOM 162 CE LYS 22 6.839 21.976 21.875 1.00 0.00 ATOM 163 NZ LYS 22 5.512 21.288 21.907 1.00 0.00 ATOM 164 O LYS 22 11.330 24.935 26.106 1.00 0.00 ATOM 165 C LYS 22 11.548 23.781 25.735 1.00 0.00 ATOM 166 N GLN 23 12.240 22.902 26.429 1.00 0.00 ATOM 167 CA GLN 23 12.792 23.273 27.735 1.00 0.00 ATOM 168 CB GLN 23 13.489 22.127 28.412 1.00 0.00 ATOM 169 CG GLN 23 12.518 21.122 29.018 1.00 0.00 ATOM 170 CD GLN 23 13.214 19.900 29.580 1.00 0.00 ATOM 171 OE1 GLN 23 14.330 19.587 29.189 1.00 0.00 ATOM 172 NE2 GLN 23 12.554 19.211 30.508 1.00 0.00 ATOM 173 O GLN 23 13.774 25.366 28.388 1.00 0.00 ATOM 174 C GLN 23 13.806 24.405 27.613 1.00 0.00 ATOM 175 N LEU 24 14.690 24.267 26.656 1.00 0.00 ATOM 176 CA LEU 24 15.707 25.291 26.451 1.00 0.00 ATOM 177 CB LEU 24 16.684 24.746 25.341 1.00 0.00 ATOM 178 CG LEU 24 17.830 25.669 24.907 1.00 0.00 ATOM 179 CD1 LEU 24 18.666 26.035 26.112 1.00 0.00 ATOM 180 CD2 LEU 24 18.690 24.966 23.854 1.00 0.00 ATOM 181 O LEU 24 15.617 27.683 26.482 1.00 0.00 ATOM 182 C LEU 24 15.135 26.638 26.045 1.00 0.00 ATOM 183 N ASP 25 14.105 26.615 25.205 1.00 0.00 ATOM 184 CA ASP 25 13.474 27.849 24.749 1.00 0.00 ATOM 185 CB ASP 25 12.239 27.553 23.897 1.00 0.00 ATOM 186 CG ASP 25 12.592 26.985 22.536 1.00 0.00 ATOM 187 OD1 ASP 25 13.784 27.034 22.164 1.00 0.00 ATOM 188 OD2 ASP 25 11.679 26.492 21.842 1.00 0.00 ATOM 189 O ASP 25 13.310 29.925 25.942 1.00 0.00 ATOM 190 C ASP 25 13.036 28.723 25.919 1.00 0.00 ATOM 191 N ASP 26 12.358 28.120 26.889 1.00 0.00 ATOM 192 CA ASP 26 11.890 28.860 28.062 1.00 0.00 ATOM 193 CB ASP 26 11.195 27.897 29.026 1.00 0.00 ATOM 194 CG ASP 26 9.821 27.477 28.541 1.00 0.00 ATOM 195 OD1 ASP 26 9.312 28.101 27.585 1.00 0.00 ATOM 196 OD2 ASP 26 9.252 26.525 29.118 1.00 0.00 ATOM 197 O ASP 26 13.058 30.646 29.148 1.00 0.00 ATOM 198 C ASP 26 13.062 29.459 28.821 1.00 0.00 ATOM 199 N LEU 27 14.060 28.633 29.115 1.00 0.00 ATOM 200 CA LEU 27 15.231 29.095 29.853 1.00 0.00 ATOM 201 CB LEU 27 16.196 27.922 29.970 1.00 0.00 ATOM 202 CG LEU 27 17.082 27.824 31.164 1.00 0.00 ATOM 203 CD1 LEU 27 16.263 27.950 32.454 1.00 0.00 ATOM 204 CD2 LEU 27 17.811 26.514 31.084 1.00 0.00 ATOM 205 O LEU 27 16.364 31.220 29.792 1.00 0.00 ATOM 206 C LEU 27 15.936 30.256 29.156 1.00 0.00 ATOM 207 N GLU 28 16.041 30.136 27.861 1.00 0.00 ATOM 208 CA GLU 28 16.736 31.137 27.056 1.00 0.00 ATOM 209 CB GLU 28 17.011 30.675 25.612 1.00 0.00 ATOM 210 CG GLU 28 16.020 30.901 24.536 1.00 0.00 ATOM 211 CD GLU 28 16.625 30.514 23.183 1.00 0.00 ATOM 212 OE1 GLU 28 17.396 31.313 22.589 1.00 0.00 ATOM 213 OE2 GLU 28 16.358 29.389 22.724 1.00 0.00 ATOM 214 O GLU 28 16.559 33.520 27.208 1.00 0.00 ATOM 215 C GLU 28 15.967 32.454 27.044 1.00 0.00 ATOM 216 N VAL 29 14.647 32.394 26.850 1.00 0.00 ATOM 217 CA VAL 29 13.845 33.609 26.848 1.00 0.00 ATOM 218 CB VAL 29 12.380 33.275 26.509 1.00 0.00 ATOM 219 CG1 VAL 29 11.497 34.500 26.695 1.00 0.00 ATOM 220 CG2 VAL 29 12.260 32.814 25.064 1.00 0.00 ATOM 221 O VAL 29 14.093 35.504 28.297 1.00 0.00 ATOM 222 C VAL 29 13.940 34.286 28.212 1.00 0.00 ATOM 223 N GLN 30 13.851 33.494 29.275 1.00 0.00 ATOM 224 CA GLN 30 13.933 34.038 30.674 1.00 0.00 ATOM 225 CB GLN 30 13.610 32.861 31.652 1.00 0.00 ATOM 226 CG GLN 30 12.223 32.292 31.490 1.00 0.00 ATOM 227 CD GLN 30 11.162 33.374 31.407 1.00 0.00 ATOM 228 OE1 GLN 30 11.029 34.199 32.319 1.00 0.00 ATOM 229 NE2 GLN 30 10.409 33.388 30.305 1.00 0.00 ATOM 230 O GLN 30 15.311 35.664 31.775 1.00 0.00 ATOM 231 C GLN 30 15.265 34.699 31.011 1.00 0.00 ATOM 232 N ARG 31 16.348 34.178 30.442 1.00 0.00 ATOM 233 CA ARG 31 17.650 34.728 30.693 1.00 0.00 ATOM 234 CB ARG 31 18.488 33.478 31.264 1.00 0.00 ATOM 235 CG ARG 31 19.845 33.891 31.842 1.00 0.00 ATOM 236 CD ARG 31 20.644 32.708 32.361 1.00 0.00 ATOM 237 NE ARG 31 20.106 32.139 33.594 1.00 0.00 ATOM 238 CZ ARG 31 20.178 32.717 34.789 1.00 0.00 ATOM 239 NH1 ARG 31 20.764 33.898 34.929 1.00 0.00 ATOM 240 NH2 ARG 31 19.677 32.096 35.849 1.00 0.00 ATOM 241 O ARG 31 19.204 36.275 29.695 1.00 0.00 ATOM 242 C ARG 31 18.092 35.751 29.631 1.00 0.00 ATOM 243 N ASN 32 17.219 36.026 28.667 1.00 0.00 ATOM 244 CA ASN 32 17.535 36.983 27.612 1.00 0.00 ATOM 245 CB ASN 32 17.906 38.364 28.152 1.00 0.00 ATOM 246 CG ASN 32 16.720 39.089 28.757 1.00 0.00 ATOM 247 ND2 ASN 32 16.996 40.005 29.679 1.00 0.00 ATOM 248 OD1 ASN 32 15.572 38.832 28.397 1.00 0.00 ATOM 249 O ASN 32 19.604 37.262 26.382 1.00 0.00 ATOM 250 C ASN 32 18.762 36.468 26.801 1.00 0.00 ATOM 251 N LEU 33 18.841 35.158 26.594 1.00 0.00 ATOM 252 CA LEU 33 19.949 34.576 25.844 1.00 0.00 ATOM 253 CB LEU 33 20.656 33.520 26.695 1.00 0.00 ATOM 254 CG LEU 33 21.263 34.006 28.013 1.00 0.00 ATOM 255 CD1 LEU 33 21.857 32.842 28.792 1.00 0.00 ATOM 256 CD2 LEU 33 22.369 35.018 27.754 1.00 0.00 ATOM 257 O LEU 33 18.459 33.205 24.551 1.00 0.00 ATOM 258 C LEU 33 19.513 33.834 24.583 1.00 0.00 ATOM 259 N PRO 34 20.359 33.862 23.557 1.00 0.00 ATOM 260 CA PRO 34 20.176 32.949 22.413 1.00 0.00 ATOM 261 CB PRO 34 21.278 33.348 21.431 1.00 0.00 ATOM 262 CG PRO 34 21.699 34.710 21.872 1.00 0.00 ATOM 263 CD PRO 34 21.521 34.737 23.364 1.00 0.00 ATOM 264 O PRO 34 21.043 31.265 23.879 1.00 0.00 ATOM 265 C PRO 34 20.367 31.511 22.879 1.00 0.00 ATOM 266 N ARG 35 19.802 30.536 22.150 1.00 0.00 ATOM 267 CA ARG 35 19.957 29.129 22.489 1.00 0.00 ATOM 268 CB ARG 35 19.421 28.411 20.993 1.00 0.00 ATOM 269 CG ARG 35 18.620 27.102 20.992 1.00 0.00 ATOM 270 CD ARG 35 18.042 26.720 19.626 1.00 0.00 ATOM 271 NE ARG 35 19.082 26.605 18.611 1.00 0.00 ATOM 272 CZ ARG 35 18.861 26.421 17.297 1.00 0.00 ATOM 273 NH1 ARG 35 17.613 26.305 16.787 1.00 0.00 ATOM 274 NH2 ARG 35 19.902 26.342 16.471 1.00 0.00 ATOM 275 O ARG 35 21.846 28.027 23.493 1.00 0.00 ATOM 276 C ARG 35 21.448 28.777 22.601 1.00 0.00 ATOM 277 N ALA 36 22.259 29.321 21.699 1.00 0.00 ATOM 278 CA ALA 36 23.692 29.054 21.714 1.00 0.00 ATOM 279 CB ALA 36 24.371 29.791 20.510 1.00 0.00 ATOM 280 O ALA 36 25.062 28.687 23.649 1.00 0.00 ATOM 281 C ALA 36 24.385 29.487 23.002 1.00 0.00 ATOM 282 N ASP 37 24.214 30.751 23.372 1.00 0.00 ATOM 283 CA ASP 37 24.817 31.253 24.560 1.00 0.00 ATOM 284 CB ASP 37 24.566 32.756 24.685 1.00 0.00 ATOM 285 CG ASP 37 25.332 33.561 23.652 1.00 0.00 ATOM 286 OD1 ASP 37 26.238 32.991 23.006 1.00 0.00 ATOM 287 OD2 ASP 37 25.027 34.762 23.489 1.00 0.00 ATOM 288 O ASP 37 25.135 30.209 26.665 1.00 0.00 ATOM 289 C ASP 37 24.346 30.560 25.787 1.00 0.00 ATOM 290 N LEU 38 23.036 30.347 25.869 1.00 0.00 ATOM 291 CA LEU 38 22.450 29.674 27.022 1.00 0.00 ATOM 292 CB LEU 38 20.906 29.691 26.945 1.00 0.00 ATOM 293 CG LEU 38 20.084 29.239 28.162 1.00 0.00 ATOM 294 CD1 LEU 38 20.149 27.732 28.330 1.00 0.00 ATOM 295 CD2 LEU 38 20.592 29.948 29.401 1.00 0.00 ATOM 296 O LEU 38 23.392 27.831 28.273 1.00 0.00 ATOM 297 C LEU 38 22.989 28.226 27.178 1.00 0.00 ATOM 298 N LEU 39 23.014 27.482 26.079 1.00 0.00 ATOM 299 CA LEU 39 23.627 26.154 26.074 1.00 0.00 ATOM 300 CB LEU 39 23.569 25.543 24.679 1.00 0.00 ATOM 301 CG LEU 39 22.161 25.104 24.259 1.00 0.00 ATOM 302 CD1 LEU 39 22.129 24.792 22.774 1.00 0.00 ATOM 303 CD2 LEU 39 21.741 23.887 25.071 1.00 0.00 ATOM 304 O LEU 39 25.550 25.353 27.263 1.00 0.00 ATOM 305 C LEU 39 25.095 26.192 26.486 1.00 0.00 ATOM 306 N ARG 40 25.833 27.166 25.962 1.00 0.00 ATOM 307 CA ARG 40 27.272 27.307 26.290 1.00 0.00 ATOM 308 CB ARG 40 27.880 28.389 25.402 1.00 0.00 ATOM 309 CG ARG 40 29.336 28.392 25.364 1.00 0.00 ATOM 310 CD ARG 40 29.865 29.444 24.428 1.00 0.00 ATOM 311 NE ARG 40 29.643 30.739 25.033 1.00 0.00 ATOM 312 CZ ARG 40 29.149 31.784 24.399 1.00 0.00 ATOM 313 NH1 ARG 40 28.819 31.718 23.139 1.00 0.00 ATOM 314 NH2 ARG 40 28.992 32.890 25.036 1.00 0.00 ATOM 315 O ARG 40 28.324 26.966 28.413 1.00 0.00 ATOM 316 C ARG 40 27.446 27.552 27.778 1.00 0.00 ATOM 317 N GLU 41 26.607 28.418 28.339 1.00 0.00 ATOM 318 CA GLU 41 26.679 28.728 29.761 1.00 0.00 ATOM 319 CB GLU 41 25.686 29.783 30.144 1.00 0.00 ATOM 320 CG GLU 41 25.917 30.282 31.577 1.00 0.00 ATOM 321 CD GLU 41 25.050 31.479 31.921 1.00 0.00 ATOM 322 OE1 GLU 41 24.033 31.322 32.624 1.00 0.00 ATOM 323 OE2 GLU 41 25.376 32.590 31.459 1.00 0.00 ATOM 324 O GLU 41 27.001 27.253 31.573 1.00 0.00 ATOM 325 C GLU 41 26.344 27.552 30.574 1.00 0.00 ATOM 326 N ALA 42 25.297 26.845 30.161 1.00 0.00 ATOM 327 CA ALA 42 24.860 25.653 30.879 1.00 0.00 ATOM 328 CB ALA 42 23.648 25.147 30.237 1.00 0.00 ATOM 329 O ALA 42 26.245 24.014 31.894 1.00 0.00 ATOM 330 C ALA 42 25.954 24.598 30.848 1.00 0.00 ATOM 331 N VAL 43 26.542 24.357 29.676 1.00 0.00 ATOM 332 CA VAL 43 27.605 23.355 29.591 1.00 0.00 ATOM 333 CB VAL 43 28.128 23.121 28.209 1.00 0.00 ATOM 334 CG1 VAL 43 29.308 22.143 28.221 1.00 0.00 ATOM 335 CG2 VAL 43 27.000 22.561 27.362 1.00 0.00 ATOM 336 O VAL 43 29.383 22.974 31.207 1.00 0.00 ATOM 337 C VAL 43 28.802 23.800 30.482 1.00 0.00 ATOM 338 N ASP 44 29.199 25.128 30.484 1.00 0.00 ATOM 339 CA ASP 44 30.302 25.569 31.329 1.00 0.00 ATOM 340 CB ASP 44 30.497 27.048 30.990 1.00 0.00 ATOM 341 CG ASP 44 31.146 27.255 29.636 1.00 0.00 ATOM 342 OD1 ASP 44 31.662 26.268 29.067 1.00 0.00 ATOM 343 OD2 ASP 44 31.144 28.404 29.143 1.00 0.00 ATOM 344 O ASP 44 30.849 24.956 33.583 1.00 0.00 ATOM 345 C ASP 44 29.985 25.367 32.807 1.00 0.00 ATOM 346 N GLN 45 28.747 25.655 33.193 1.00 0.00 ATOM 347 CA GLN 45 28.315 25.496 34.613 1.00 0.00 ATOM 348 CB GLN 45 26.914 26.074 34.854 1.00 0.00 ATOM 349 CG GLN 45 26.481 25.980 36.296 1.00 0.00 ATOM 350 CD GLN 45 27.371 26.671 37.303 1.00 0.00 ATOM 351 OE1 GLN 45 27.517 26.236 38.461 1.00 0.00 ATOM 352 NE2 GLN 45 27.994 27.788 36.900 1.00 0.00 ATOM 353 O GLN 45 28.802 23.713 36.142 1.00 0.00 ATOM 354 C GLN 45 28.367 24.032 35.035 1.00 0.00 ATOM 355 N TYR 46 27.924 23.143 34.151 1.00 0.00 ATOM 356 CA TYR 46 27.927 21.696 34.446 1.00 0.00 ATOM 357 CB TYR 46 27.289 20.934 33.288 1.00 0.00 ATOM 358 CG TYR 46 27.365 19.425 33.444 1.00 0.00 ATOM 359 CD1 TYR 46 26.541 18.724 34.309 1.00 0.00 ATOM 360 CD2 TYR 46 28.275 18.654 32.715 1.00 0.00 ATOM 361 CE1 TYR 46 26.607 17.365 34.442 1.00 0.00 ATOM 362 CE2 TYR 46 28.351 17.291 32.819 1.00 0.00 ATOM 363 CZ TYR 46 27.513 16.647 33.708 1.00 0.00 ATOM 364 OH TYR 46 27.558 15.291 33.848 1.00 0.00 ATOM 365 O TYR 46 29.642 20.528 35.658 1.00 0.00 ATOM 366 C TYR 46 29.364 21.230 34.685 1.00 0.00 ATOM 367 N LEU 47 30.272 21.621 33.796 1.00 0.00 ATOM 368 CA LEU 47 31.673 21.237 33.927 1.00 0.00 ATOM 369 CB LEU 47 32.419 21.637 32.612 1.00 0.00 ATOM 370 CG LEU 47 33.944 21.464 32.696 1.00 0.00 ATOM 371 CD1 LEU 47 34.271 19.990 32.823 1.00 0.00 ATOM 372 CD2 LEU 47 34.615 22.057 31.470 1.00 0.00 ATOM 373 O LEU 47 33.003 21.114 35.925 1.00 0.00 ATOM 374 C LEU 47 32.258 21.800 35.224 1.00 0.00 ATOM 375 N ILE 48 31.915 23.045 35.542 1.00 0.00 ATOM 376 CA ILE 48 32.409 23.678 36.759 1.00 0.00 ATOM 377 CB ILE 48 33.612 24.793 36.011 1.00 0.00 ATOM 378 CG1 ILE 48 34.131 24.381 34.626 1.00 0.00 ATOM 379 CG2 ILE 48 34.776 25.224 36.876 1.00 0.00 ATOM 380 CD1 ILE 48 34.765 25.481 33.805 1.00 0.00 ATOM 381 O ILE 48 31.669 24.718 38.742 1.00 0.00 ATOM 382 C ILE 48 31.352 24.105 37.731 1.00 0.00 ATOM 383 N ASN 49 29.721 22.495 38.277 1.00 0.00 ATOM 384 CA ASN 49 28.797 22.715 39.381 1.00 0.00 ATOM 385 CB ASN 49 27.338 22.654 38.872 1.00 0.00 ATOM 386 CG ASN 49 26.899 21.238 38.488 1.00 0.00 ATOM 387 ND2 ASN 49 25.614 20.907 38.761 1.00 0.00 ATOM 388 OD1 ASN 49 27.677 20.456 37.904 1.00 0.00 ATOM 389 O ASN 49 29.751 20.779 40.425 1.00 0.00 ATOM 390 C ASN 49 28.948 21.704 40.518 1.00 0.00 ATOM 391 N GLN 50 28.232 21.938 41.566 1.00 0.00 ATOM 392 CA GLN 50 28.397 21.158 42.810 1.00 0.00 ATOM 393 CB GLN 50 28.603 22.302 43.953 1.00 0.00 ATOM 394 CG GLN 50 28.773 21.775 45.306 1.00 0.00 ATOM 395 CD GLN 50 30.084 21.034 45.484 1.00 0.00 ATOM 396 OE1 GLN 50 31.179 21.477 44.969 1.00 0.00 ATOM 397 NE2 GLN 50 30.000 19.919 46.229 1.00 0.00 ATOM 398 O GLN 50 27.764 19.134 43.872 1.00 0.00 ATOM 399 C GLN 50 27.702 19.842 42.867 1.00 0.00 ATOM 400 N SER 51 26.967 19.525 41.805 1.00 0.00 ATOM 401 CA SER 51 26.241 18.262 41.741 1.00 0.00 ATOM 402 CB SER 51 27.212 17.193 41.097 1.00 0.00 ATOM 403 OG SER 51 26.775 15.868 41.373 1.00 0.00 ATOM 404 O SER 51 24.582 17.088 43.016 1.00 0.00 ATOM 405 C SER 51 25.000 18.178 42.622 1.00 0.00 ATOM 406 N GLN 52 24.409 19.329 42.929 1.00 0.00 ATOM 407 CA GLN 52 23.218 19.365 43.761 1.00 0.00 ATOM 408 CB GLN 52 23.358 20.542 44.732 1.00 0.00 ATOM 409 CG GLN 52 24.604 20.484 45.601 1.00 0.00 ATOM 410 CD GLN 52 24.607 19.296 46.539 1.00 0.00 ATOM 411 OE1 GLN 52 23.627 19.040 47.237 1.00 0.00 ATOM 412 NE2 GLN 52 25.714 18.561 46.559 1.00 0.00 ATOM 413 O GLN 52 22.059 20.280 41.817 1.00 0.00 ATOM 414 C GLN 52 21.966 19.566 42.816 1.00 0.00 ATOM 415 N THR 53 20.843 18.939 43.152 1.00 0.00 ATOM 416 CA THR 53 19.636 19.067 42.344 1.00 0.00 ATOM 417 CB THR 53 18.531 18.114 42.889 1.00 0.00 ATOM 418 CG2 THR 53 17.267 18.206 42.075 1.00 0.00 ATOM 419 OG1 THR 53 19.002 16.766 42.893 1.00 0.00 ATOM 420 O THR 53 18.738 21.043 43.367 1.00 0.00 ATOM 421 C THR 53 18.924 20.415 42.324 1.00 0.00 ATOM 422 N ALA 54 18.527 20.860 41.136 1.00 0.00 ATOM 423 CA ALA 54 17.825 22.152 40.992 1.00 0.00 ATOM 424 CB ALA 54 18.571 23.166 40.026 1.00 0.00 ATOM 425 O ALA 54 15.889 22.757 39.745 1.00 0.00 ATOM 426 C ALA 54 16.475 21.887 40.389 1.00 0.00 ATOM 427 N ARG 55 15.968 20.676 40.595 1.00 0.00 ATOM 428 CA ARG 55 14.663 20.303 40.061 1.00 0.00 ATOM 429 CB ARG 55 14.385 18.819 40.321 1.00 0.00 ATOM 430 CG ARG 55 15.212 17.880 39.431 1.00 0.00 ATOM 431 CD ARG 55 14.790 16.441 39.577 1.00 0.00 ATOM 432 NE ARG 55 14.980 15.883 40.914 1.00 0.00 ATOM 433 CZ ARG 55 16.071 15.231 41.317 1.00 0.00 ATOM 434 NH1 ARG 55 17.105 15.065 40.496 1.00 0.00 ATOM 435 NH2 ARG 55 16.132 14.727 42.546 1.00 0.00 ATOM 436 O ARG 55 12.690 21.665 40.147 1.00 0.00 ATOM 437 C ARG 55 13.644 21.192 40.766 1.00 0.00 ATOM 438 N THR 56 13.847 21.418 42.060 1.00 0.00 ATOM 439 CA THR 56 12.942 22.250 42.825 1.00 0.00 ATOM 440 CB THR 56 13.375 22.578 44.169 1.00 0.00 ATOM 441 CG2 THR 56 13.372 21.319 44.970 1.00 0.00 ATOM 442 OG1 THR 56 14.736 23.023 44.217 1.00 0.00 ATOM 443 O THR 56 11.841 24.184 41.929 1.00 0.00 ATOM 444 C THR 56 12.912 23.621 42.159 1.00 0.00 ATOM 445 N SER 57 14.088 24.156 41.847 1.00 0.00 ATOM 446 CA SER 57 14.178 25.463 41.203 1.00 0.00 ATOM 447 CB SER 57 15.582 25.938 41.045 1.00 0.00 ATOM 448 OG SER 57 16.198 26.198 42.276 1.00 0.00 ATOM 449 O SER 57 12.624 26.296 39.583 1.00 0.00 ATOM 450 C SER 57 13.452 25.430 39.870 1.00 0.00 ATOM 451 N VAL 58 13.758 24.427 39.053 1.00 0.00 ATOM 452 CA VAL 58 13.119 24.293 37.748 1.00 0.00 ATOM 453 CB VAL 58 13.767 23.206 36.958 1.00 0.00 ATOM 454 CG1 VAL 58 12.947 22.836 35.707 1.00 0.00 ATOM 455 CG2 VAL 58 15.118 23.684 36.436 1.00 0.00 ATOM 456 O VAL 58 10.881 24.936 37.145 1.00 0.00 ATOM 457 C VAL 58 11.597 24.244 37.870 1.00 0.00 ATOM 458 N PRO 59 11.097 23.410 38.777 1.00 0.00 ATOM 459 CA PRO 59 9.663 23.168 38.877 1.00 0.00 ATOM 460 CB PRO 59 9.493 22.000 39.771 1.00 0.00 ATOM 461 CG PRO 59 10.695 21.164 39.437 1.00 0.00 ATOM 462 CD PRO 59 11.805 22.202 39.411 1.00 0.00 ATOM 463 O PRO 59 7.895 24.797 38.828 1.00 0.00 ATOM 464 C PRO 59 8.953 24.440 39.347 1.00 0.00 ATOM 465 N GLY 60 9.521 25.128 40.340 1.00 0.00 ATOM 466 CA GLY 60 8.915 26.351 40.835 1.00 0.00 ATOM 467 O GLY 60 7.867 28.130 39.630 1.00 0.00 ATOM 468 C GLY 60 8.862 27.415 39.761 1.00 0.00 ATOM 469 N ILE 61 9.935 27.526 38.984 1.00 0.00 ATOM 470 CA ILE 61 9.996 28.514 37.914 1.00 0.00 ATOM 471 CB ILE 61 11.348 28.769 37.354 1.00 0.00 ATOM 472 CG1 ILE 61 11.336 30.021 36.473 1.00 0.00 ATOM 473 CG2 ILE 61 11.800 27.569 36.538 1.00 0.00 ATOM 474 CD1 ILE 61 12.717 30.431 35.985 1.00 0.00 ATOM 475 O ILE 61 8.218 29.101 36.416 1.00 0.00 ATOM 476 C ILE 61 8.980 28.221 36.818 1.00 0.00 ATOM 477 N TRP 62 8.969 26.982 36.336 1.00 0.00 ATOM 478 CA TRP 62 8.037 26.588 35.287 1.00 0.00 ATOM 479 CB TRP 62 7.878 24.952 35.392 1.00 0.00 ATOM 480 CG TRP 62 7.807 24.053 34.182 1.00 0.00 ATOM 481 CD1 TRP 62 6.720 23.353 33.744 1.00 0.00 ATOM 482 CD2 TRP 62 8.865 23.777 33.250 1.00 0.00 ATOM 483 CE2 TRP 62 8.342 22.904 32.268 1.00 0.00 ATOM 484 CE3 TRP 62 10.205 24.190 33.149 1.00 0.00 ATOM 485 NE1 TRP 62 7.033 22.657 32.596 1.00 0.00 ATOM 486 CZ2 TRP 62 9.110 22.434 31.193 1.00 0.00 ATOM 487 CZ3 TRP 62 10.970 23.722 32.079 1.00 0.00 ATOM 488 CH2 TRP 62 10.417 22.853 31.115 1.00 0.00 ATOM 489 O TRP 62 5.702 27.108 35.002 1.00 0.00 ATOM 490 C TRP 62 6.582 26.711 35.766 1.00 0.00 ATOM 491 N GLN 63 6.183 26.434 37.053 1.00 0.00 ATOM 492 CA GLN 63 4.810 26.565 37.559 1.00 0.00 ATOM 493 CB GLN 63 4.798 26.032 39.041 1.00 0.00 ATOM 494 CG GLN 63 5.169 24.557 39.203 1.00 0.00 ATOM 495 CD GLN 63 5.031 24.082 40.638 1.00 0.00 ATOM 496 OE1 GLN 63 5.867 23.307 41.127 1.00 0.00 ATOM 497 NE2 GLN 63 3.978 24.524 41.312 1.00 0.00 ATOM 498 O GLN 63 3.033 28.159 37.322 1.00 0.00 ATOM 499 C GLN 63 4.249 27.967 37.344 1.00 0.00 ATOM 500 N GLY 64 5.137 28.944 37.186 1.00 0.00 ATOM 501 CA GLY 64 4.714 30.311 36.975 1.00 0.00 ATOM 502 O GLY 64 3.799 32.236 38.075 1.00 0.00 ATOM 503 C GLY 64 4.325 31.129 38.201 1.00 0.00 ATOM 504 N CYS 65 4.584 30.586 39.386 1.00 0.00 ATOM 505 CA CYS 65 4.257 31.278 40.611 1.00 0.00 ATOM 506 CB CYS 65 3.012 30.736 41.290 1.00 0.00 ATOM 507 SG CYS 65 2.567 31.740 42.735 1.00 0.00 ATOM 508 O CYS 65 5.969 30.172 41.845 1.00 0.00 ATOM 509 C CYS 65 5.446 31.242 41.527 1.00 0.00 ATOM 510 N GLU 66 5.886 32.417 41.965 1.00 0.00 ATOM 511 CA GLU 66 7.032 32.508 42.862 1.00 0.00 ATOM 512 CB GLU 66 7.283 33.915 43.261 1.00 0.00 ATOM 513 CG GLU 66 7.884 34.619 42.062 1.00 0.00 ATOM 514 CD GLU 66 8.262 36.038 42.332 1.00 0.00 ATOM 515 OE1 GLU 66 9.199 36.505 41.661 1.00 0.00 ATOM 516 OE2 GLU 66 7.624 36.673 43.199 1.00 0.00 ATOM 517 O GLU 66 7.630 31.012 44.643 1.00 0.00 ATOM 518 C GLU 66 6.776 31.763 44.172 1.00 0.00 ATOM 519 N GLU 67 5.600 31.971 44.755 1.00 0.00 ATOM 520 CA GLU 67 5.249 31.309 46.006 1.00 0.00 ATOM 521 CB GLU 67 3.890 31.826 46.479 1.00 0.00 ATOM 522 CG GLU 67 3.875 33.281 46.887 1.00 0.00 ATOM 523 CD GLU 67 2.465 33.785 47.151 1.00 0.00 ATOM 524 OE1 GLU 67 2.317 34.957 47.548 1.00 0.00 ATOM 525 OE2 GLU 67 1.504 33.012 46.958 1.00 0.00 ATOM 526 O GLU 67 5.770 29.055 46.637 1.00 0.00 ATOM 527 C GLU 67 5.213 29.795 45.827 1.00 0.00 ATOM 528 N ASP 68 4.558 29.338 44.763 1.00 0.00 ATOM 529 CA ASP 68 4.462 27.907 44.490 1.00 0.00 ATOM 530 CB ASP 68 3.587 27.656 43.265 1.00 0.00 ATOM 531 CG ASP 68 2.124 27.957 43.522 1.00 0.00 ATOM 532 OD1 ASP 68 1.736 28.117 44.703 1.00 0.00 ATOM 533 OD2 ASP 68 1.357 28.024 42.541 1.00 0.00 ATOM 534 O ASP 68 6.140 26.242 44.867 1.00 0.00 ATOM 535 C ASP 68 5.841 27.300 44.311 1.00 0.00 ATOM 536 N GLY 69 6.686 27.970 43.534 1.00 0.00 ATOM 537 CA GLY 69 8.039 27.482 43.293 1.00 0.00 ATOM 538 O GLY 69 9.563 26.499 44.864 1.00 0.00 ATOM 539 C GLY 69 8.860 27.470 44.578 1.00 0.00 ATOM 540 N VAL 70 8.770 28.547 45.352 1.00 0.00 ATOM 541 CA VAL 70 9.514 28.645 46.617 1.00 0.00 ATOM 542 CB VAL 70 9.364 29.994 47.336 1.00 0.00 ATOM 543 CG1 VAL 70 9.987 29.927 48.723 1.00 0.00 ATOM 544 CG2 VAL 70 10.027 31.096 46.515 1.00 0.00 ATOM 545 O VAL 70 9.933 26.868 48.174 1.00 0.00 ATOM 546 C VAL 70 9.092 27.505 47.539 1.00 0.00 ATOM 547 N GLU 71 7.789 27.250 47.609 1.00 0.00 ATOM 548 CA GLU 71 7.279 26.186 48.453 1.00 0.00 ATOM 549 CB GLU 71 5.753 26.284 48.571 1.00 0.00 ATOM 550 CG GLU 71 5.109 25.246 49.497 1.00 0.00 ATOM 551 CD GLU 71 5.407 25.459 50.983 1.00 0.00 ATOM 552 OE1 GLU 71 5.846 26.575 51.376 1.00 0.00 ATOM 553 OE2 GLU 71 5.186 24.494 51.755 1.00 0.00 ATOM 554 O GLU 71 8.198 23.998 48.803 1.00 0.00 ATOM 555 C GLU 71 7.793 24.828 47.988 1.00 0.00 ATOM 556 N TYR 72 7.778 24.604 46.678 1.00 0.00 ATOM 557 CA TYR 72 8.251 23.334 46.117 1.00 0.00 ATOM 558 CB TYR 72 7.869 23.285 44.618 1.00 0.00 ATOM 559 CG TYR 72 8.033 21.917 43.991 1.00 0.00 ATOM 560 CD1 TYR 72 7.338 20.817 44.490 1.00 0.00 ATOM 561 CD2 TYR 72 8.872 21.724 42.893 1.00 0.00 ATOM 562 CE1 TYR 72 7.472 19.554 43.913 1.00 0.00 ATOM 563 CE2 TYR 72 9.015 20.466 42.304 1.00 0.00 ATOM 564 CZ TYR 72 8.312 19.385 42.821 1.00 0.00 ATOM 565 OH TYR 72 8.444 18.140 42.248 1.00 0.00 ATOM 566 O TYR 72 10.158 22.057 46.815 1.00 0.00 ATOM 567 C TYR 72 9.735 23.141 46.414 1.00 0.00 ATOM 568 N GLN 73 10.522 24.194 46.215 1.00 0.00 ATOM 569 CA GLN 73 11.947 24.121 46.467 1.00 0.00 ATOM 570 CB GLN 73 12.623 25.440 46.173 1.00 0.00 ATOM 571 CG GLN 73 12.381 25.944 44.759 1.00 0.00 ATOM 572 CD GLN 73 13.192 27.185 44.436 1.00 0.00 ATOM 573 OE1 GLN 73 14.422 27.134 44.341 1.00 0.00 ATOM 574 NE2 GLN 73 12.506 28.314 44.270 1.00 0.00 ATOM 575 O GLN 73 13.055 22.950 48.247 1.00 0.00 ATOM 576 C GLN 73 12.231 23.811 47.936 1.00 0.00 ATOM 577 N ARG 74 11.546 24.511 48.835 1.00 0.00 ATOM 578 CA ARG 74 11.735 24.295 50.265 1.00 0.00 ATOM 579 CB ARG 74 10.986 25.280 51.119 1.00 0.00 ATOM 580 CG ARG 74 11.518 26.704 51.000 1.00 0.00 ATOM 581 CD ARG 74 10.568 27.708 51.617 1.00 0.00 ATOM 582 NE ARG 74 10.473 27.546 53.063 1.00 0.00 ATOM 583 CZ ARG 74 9.506 28.072 53.806 1.00 0.00 ATOM 584 NH1 ARG 74 8.553 28.798 53.231 1.00 0.00 ATOM 585 NH2 ARG 74 9.488 27.879 55.117 1.00 0.00 ATOM 586 O ARG 74 12.052 22.249 51.477 1.00 0.00 ATOM 587 C ARG 74 11.347 22.884 50.692 1.00 0.00 ATOM 588 N LYS 75 10.225 22.394 50.174 1.00 0.00 ATOM 589 CA LYS 75 9.751 21.041 50.512 1.00 0.00 ATOM 590 CB LYS 75 8.335 20.745 50.042 1.00 0.00 ATOM 591 CG LYS 75 7.238 21.479 50.827 1.00 0.00 ATOM 592 CD LYS 75 7.284 21.161 52.324 1.00 0.00 ATOM 593 CE LYS 75 6.067 21.742 53.043 1.00 0.00 ATOM 594 NZ LYS 75 6.104 21.507 54.520 1.00 0.00 ATOM 595 O LYS 75 11.106 19.065 50.786 1.00 0.00 ATOM 596 C LYS 75 10.763 19.980 50.036 1.00 0.00 ATOM 597 N LEU 76 11.232 20.112 48.799 1.00 0.00 ATOM 598 CA LEU 76 12.196 19.165 48.251 1.00 0.00 ATOM 599 CB LEU 76 12.338 19.333 46.763 1.00 0.00 ATOM 600 CG LEU 76 11.175 18.847 45.928 1.00 0.00 ATOM 601 CD1 LEU 76 11.460 19.196 44.468 1.00 0.00 ATOM 602 CD2 LEU 76 11.012 17.357 46.094 1.00 0.00 ATOM 603 O LEU 76 14.075 18.171 49.392 1.00 0.00 ATOM 604 C LEU 76 13.513 19.220 49.046 1.00 0.00 ATOM 605 N ARG 77 13.989 20.430 49.347 1.00 0.00 ATOM 606 CA ARG 77 15.219 20.532 50.146 1.00 0.00 ATOM 607 CB ARG 77 15.611 22.010 50.290 1.00 0.00 ATOM 608 CG ARG 77 16.967 22.232 50.952 1.00 0.00 ATOM 609 CD ARG 77 17.246 23.713 51.235 1.00 0.00 ATOM 610 NE ARG 77 16.419 24.247 52.320 1.00 0.00 ATOM 611 CZ ARG 77 15.441 25.136 52.162 1.00 0.00 ATOM 612 NH1 ARG 77 14.751 25.559 53.217 1.00 0.00 ATOM 613 NH2 ARG 77 15.152 25.612 50.959 1.00 0.00 ATOM 614 O ARG 77 15.946 19.144 51.976 1.00 0.00 ATOM 615 C ARG 77 15.041 19.848 51.498 1.00 0.00 ATOM 616 N GLU 78 13.904 20.042 52.134 1.00 0.00 ATOM 617 CA GLU 78 13.658 19.437 53.447 1.00 0.00 ATOM 618 CB GLU 78 12.311 19.970 54.023 1.00 0.00 ATOM 619 CG GLU 78 12.374 21.370 54.637 1.00 0.00 ATOM 620 CD GLU 78 13.273 21.432 55.862 1.00 0.00 ATOM 621 OE1 GLU 78 13.088 20.606 56.781 1.00 0.00 ATOM 622 OE2 GLU 78 14.169 22.303 55.910 1.00 0.00 ATOM 623 O GLU 78 14.108 17.218 54.243 1.00 0.00 ATOM 624 C GLU 78 13.593 17.915 53.367 1.00 0.00 ATOM 625 N GLU 79 12.962 17.402 52.316 1.00 0.00 ATOM 626 CA GLU 79 12.835 15.933 52.125 1.00 0.00 ATOM 627 CB GLU 79 11.691 15.715 51.135 1.00 0.00 ATOM 628 CG GLU 79 11.334 14.264 50.887 1.00 0.00 ATOM 629 CD GLU 79 10.918 13.520 52.127 1.00 0.00 ATOM 630 OE1 GLU 79 10.932 12.255 52.076 1.00 0.00 ATOM 631 OE2 GLU 79 10.579 14.175 53.152 1.00 0.00 ATOM 632 O GLU 79 14.447 14.160 52.252 1.00 0.00 ATOM 633 C GLU 79 14.157 15.257 51.773 1.00 0.00 ATOM 634 N TRP 80 14.956 15.912 50.938 1.00 0.00 ATOM 635 CA TRP 80 16.244 15.362 50.536 1.00 0.00 ATOM 636 CB TRP 80 17.020 16.202 49.584 1.00 0.00 ATOM 637 CG TRP 80 16.318 16.485 48.308 1.00 0.00 ATOM 638 CD1 TRP 80 15.320 15.771 47.731 1.00 0.00 ATOM 639 CD2 TRP 80 16.570 17.595 47.439 1.00 0.00 ATOM 640 CE2 TRP 80 15.684 17.485 46.355 1.00 0.00 ATOM 641 CE3 TRP 80 17.455 18.676 47.478 1.00 0.00 ATOM 642 NE1 TRP 80 14.929 16.359 46.554 1.00 0.00 ATOM 643 CZ2 TRP 80 15.658 18.410 45.305 1.00 0.00 ATOM 644 CZ3 TRP 80 17.418 19.609 46.445 1.00 0.00 ATOM 645 CH2 TRP 80 16.536 19.458 45.369 1.00 0.00 ATOM 646 O TRP 80 17.843 14.099 51.850 1.00 0.00 ATOM 647 C TRP 80 17.190 15.145 51.735 1.00 0.00 TER END