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 4 Sun Jul 13 07:46:43 2008 MODEL 4 PARENT N/A ATOM 1 N MET 1 26.350 28.365 9.125 1.00 0.00 ATOM 2 CA MET 1 26.226 27.149 8.270 1.00 0.00 ATOM 3 CB MET 1 25.773 27.537 6.858 1.00 0.00 ATOM 4 CG MET 1 24.268 27.727 6.708 1.00 0.00 ATOM 5 SD MET 1 23.503 28.999 7.946 1.00 0.00 ATOM 6 CE MET 1 22.842 27.759 9.274 1.00 0.00 ATOM 7 O MET 1 27.535 25.213 7.748 1.00 0.00 ATOM 8 C MET 1 27.533 26.374 8.153 1.00 0.00 ATOM 9 N ASN 2 28.635 27.010 8.555 1.00 0.00 ATOM 10 CA ASN 2 29.938 26.361 8.493 1.00 0.00 ATOM 11 CB ASN 2 31.053 27.488 8.556 1.00 0.00 ATOM 12 CG ASN 2 31.045 28.353 7.306 1.00 0.00 ATOM 13 ND2 ASN 2 31.567 29.567 7.415 1.00 0.00 ATOM 14 OD1 ASN 2 30.540 27.953 6.252 1.00 0.00 ATOM 15 O ASN 2 30.966 24.335 9.236 1.00 0.00 ATOM 16 C ASN 2 30.075 25.173 9.382 1.00 0.00 ATOM 17 N SER 3 29.203 25.076 10.311 1.00 0.00 ATOM 18 CA SER 3 29.284 23.952 11.171 1.00 0.00 ATOM 19 CB SER 3 28.513 24.290 12.515 1.00 0.00 ATOM 20 OG SER 3 28.674 23.197 13.425 1.00 0.00 ATOM 21 O SER 3 29.267 21.570 10.879 1.00 0.00 ATOM 22 C SER 3 28.947 22.668 10.421 1.00 0.00 ATOM 23 N LEU 4 28.302 22.807 9.267 1.00 0.00 ATOM 24 CA LEU 4 27.944 21.667 8.487 1.00 0.00 ATOM 25 CB LEU 4 26.524 22.459 7.708 1.00 0.00 ATOM 26 CG LEU 4 26.961 22.894 6.320 1.00 0.00 ATOM 27 CD1 LEU 4 26.885 21.722 5.319 1.00 0.00 ATOM 28 CD2 LEU 4 26.084 24.064 5.854 1.00 0.00 ATOM 29 O LEU 4 29.057 19.985 7.223 1.00 0.00 ATOM 30 C LEU 4 29.102 21.114 7.715 1.00 0.00 ATOM 31 N ALA 5 30.163 21.908 7.600 1.00 0.00 ATOM 32 CA ALA 5 31.353 21.480 6.873 1.00 0.00 ATOM 33 CB ALA 5 31.576 22.472 5.689 1.00 0.00 ATOM 34 O ALA 5 33.528 20.573 7.216 1.00 0.00 ATOM 35 C ALA 5 32.632 21.309 7.657 1.00 0.00 ATOM 36 N GLY 6 32.818 21.971 8.793 1.00 0.00 ATOM 37 CA GLY 6 34.044 21.951 9.563 1.00 0.00 ATOM 38 O GLY 6 32.928 23.363 11.150 1.00 0.00 ATOM 39 C GLY 6 33.953 22.744 10.863 1.00 0.00 ATOM 40 N ILE 7 35.026 22.724 11.648 1.00 0.00 ATOM 41 CA ILE 7 35.042 23.436 12.889 1.00 0.00 ATOM 42 CB ILE 7 35.294 22.443 14.038 1.00 0.00 ATOM 43 CG1 ILE 7 36.622 21.712 13.830 1.00 0.00 ATOM 44 CG2 ILE 7 34.180 21.410 14.104 1.00 0.00 ATOM 45 CD1 ILE 7 37.071 20.910 15.031 1.00 0.00 ATOM 46 O ILE 7 36.684 24.783 14.004 1.00 0.00 ATOM 47 C ILE 7 36.165 24.468 12.933 1.00 0.00 ATOM 48 N ASP 8 36.536 24.992 11.770 1.00 0.00 ATOM 49 CA ASP 8 37.600 25.992 11.694 1.00 0.00 ATOM 50 CB ASP 8 38.044 26.304 10.263 1.00 0.00 ATOM 51 CG ASP 8 38.846 25.177 9.643 1.00 0.00 ATOM 52 OD1 ASP 8 39.271 24.271 10.387 1.00 0.00 ATOM 53 OD2 ASP 8 39.049 25.202 8.410 1.00 0.00 ATOM 54 O ASP 8 38.098 28.029 12.874 1.00 0.00 ATOM 55 C ASP 8 37.224 27.268 12.461 1.00 0.00 ATOM 56 N MET 9 35.926 27.491 12.647 1.00 0.00 ATOM 57 CA MET 9 35.458 28.671 13.365 1.00 0.00 ATOM 58 CB MET 9 34.182 29.243 12.708 1.00 0.00 ATOM 59 CG MET 9 34.400 29.872 11.345 1.00 0.00 ATOM 60 SD MET 9 32.841 30.403 10.641 1.00 0.00 ATOM 61 CE MET 9 32.486 31.877 11.642 1.00 0.00 ATOM 62 O MET 9 34.866 29.286 15.607 1.00 0.00 ATOM 63 C MET 9 35.081 28.371 14.811 1.00 0.00 ATOM 64 N GLY 10 35.003 27.087 15.151 1.00 0.00 ATOM 65 CA GLY 10 34.656 26.693 16.494 1.00 0.00 ATOM 66 O GLY 10 32.654 26.149 17.712 1.00 0.00 ATOM 67 C GLY 10 33.198 26.234 16.609 1.00 0.00 ATOM 68 N ARG 11 32.574 25.938 15.473 1.00 0.00 ATOM 69 CA ARG 11 31.187 25.488 15.468 1.00 0.00 ATOM 70 CB ARG 11 30.546 25.700 14.098 1.00 0.00 ATOM 71 CG ARG 11 30.455 27.158 13.668 1.00 0.00 ATOM 72 CD ARG 11 29.902 27.287 12.251 1.00 0.00 ATOM 73 NE ARG 11 29.923 28.665 11.757 1.00 0.00 ATOM 74 CZ ARG 11 29.126 29.638 12.194 1.00 0.00 ATOM 75 NH1 ARG 11 28.229 29.395 13.142 1.00 0.00 ATOM 76 NH2 ARG 11 29.225 30.860 11.686 1.00 0.00 ATOM 77 O ARG 11 32.097 23.282 15.255 1.00 0.00 ATOM 78 C ARG 11 31.159 23.979 15.647 1.00 0.00 ATOM 79 N ILE 12 30.083 23.471 16.239 1.00 0.00 ATOM 80 CA ILE 12 29.948 22.036 16.460 1.00 0.00 ATOM 81 CB ILE 12 29.736 22.285 18.250 1.00 0.00 ATOM 82 CG1 ILE 12 28.207 22.295 18.362 1.00 0.00 ATOM 83 CG2 ILE 12 30.364 23.596 18.787 1.00 0.00 ATOM 84 CD1 ILE 12 27.668 22.403 19.796 1.00 0.00 ATOM 85 O ILE 12 27.737 22.719 17.107 1.00 0.00 ATOM 86 C ILE 12 28.421 21.956 16.414 1.00 0.00 ATOM 87 N LEU 13 27.854 21.102 15.561 1.00 0.00 ATOM 88 CA LEU 13 26.404 20.998 15.432 1.00 0.00 ATOM 89 CB LEU 13 26.657 20.507 13.982 1.00 0.00 ATOM 90 CG LEU 13 25.549 19.880 13.118 1.00 0.00 ATOM 91 CD1 LEU 13 25.177 18.511 13.646 1.00 0.00 ATOM 92 CD2 LEU 13 24.344 20.792 13.079 1.00 0.00 ATOM 93 O LEU 13 26.630 18.888 16.559 1.00 0.00 ATOM 94 C LEU 13 25.950 19.902 16.399 1.00 0.00 ATOM 95 N LEU 14 24.804 20.109 17.038 1.00 0.00 ATOM 96 CA LEU 14 24.276 19.130 17.980 1.00 0.00 ATOM 97 CB LEU 14 23.830 19.711 19.298 1.00 0.00 ATOM 98 CG LEU 14 24.870 20.174 20.310 1.00 0.00 ATOM 99 CD1 LEU 14 24.129 20.662 21.555 1.00 0.00 ATOM 100 CD2 LEU 14 25.827 19.031 20.645 1.00 0.00 ATOM 101 O LEU 14 22.126 19.637 17.050 1.00 0.00 ATOM 102 C LEU 14 22.812 18.837 17.688 1.00 0.00 ATOM 103 N ASP 15 22.331 17.690 18.157 1.00 0.00 ATOM 104 CA ASP 15 20.941 17.306 17.936 1.00 0.00 ATOM 105 CB ASP 15 20.939 15.833 17.612 1.00 0.00 ATOM 106 CG ASP 15 19.649 15.440 16.922 1.00 0.00 ATOM 107 OD1 ASP 15 18.650 16.183 17.011 1.00 0.00 ATOM 108 OD2 ASP 15 19.550 14.380 16.266 1.00 0.00 ATOM 109 O ASP 15 20.745 16.835 20.280 1.00 0.00 ATOM 110 C ASP 15 20.240 17.361 19.288 1.00 0.00 ATOM 111 N LEU 16 19.073 17.997 19.326 1.00 0.00 ATOM 112 CA LEU 16 18.310 18.110 20.568 1.00 0.00 ATOM 113 CB LEU 16 18.329 19.510 21.218 1.00 0.00 ATOM 114 CG LEU 16 19.720 20.132 21.404 1.00 0.00 ATOM 115 CD1 LEU 16 19.619 21.524 22.026 1.00 0.00 ATOM 116 CD2 LEU 16 20.617 19.227 22.238 1.00 0.00 ATOM 117 O LEU 16 16.259 17.926 19.339 1.00 0.00 ATOM 118 C LEU 16 16.912 17.556 20.315 1.00 0.00 ATOM 119 N SER 17 16.456 16.671 21.195 1.00 0.00 ATOM 120 CA SER 17 15.137 16.083 21.051 1.00 0.00 ATOM 121 CB SER 17 14.903 15.070 22.142 1.00 0.00 ATOM 122 OG SER 17 14.831 15.678 23.426 1.00 0.00 ATOM 123 O SER 17 14.351 18.288 21.571 1.00 0.00 ATOM 124 C SER 17 14.104 17.204 21.043 1.00 0.00 ATOM 125 N ASN 18 12.946 16.940 20.446 1.00 0.00 ATOM 126 CA ASN 18 11.889 17.935 20.383 1.00 0.00 ATOM 127 CB ASN 18 10.657 17.299 19.734 1.00 0.00 ATOM 128 CG ASN 18 10.836 17.066 18.247 1.00 0.00 ATOM 129 ND2 ASN 18 9.970 16.240 17.671 1.00 0.00 ATOM 130 OD1 ASN 18 11.741 17.625 17.626 1.00 0.00 ATOM 131 O ASN 18 11.316 19.664 21.946 1.00 0.00 ATOM 132 C ASN 18 11.503 18.462 21.762 1.00 0.00 ATOM 133 N GLU 19 11.400 17.588 22.729 1.00 0.00 ATOM 134 CA GLU 19 11.041 17.987 24.084 1.00 0.00 ATOM 135 CB GLU 19 10.708 16.772 24.933 1.00 0.00 ATOM 136 CG GLU 19 9.372 16.134 24.556 1.00 0.00 ATOM 137 CD GLU 19 8.201 17.118 24.621 1.00 0.00 ATOM 138 OE1 GLU 19 8.096 17.884 25.600 1.00 0.00 ATOM 139 OE2 GLU 19 7.370 17.131 23.686 1.00 0.00 ATOM 140 O GLU 19 11.804 19.853 25.376 1.00 0.00 ATOM 141 C GLU 19 12.118 18.854 24.720 1.00 0.00 ATOM 142 N VAL 20 13.363 18.472 24.505 1.00 0.00 ATOM 143 CA VAL 20 14.482 19.238 25.034 1.00 0.00 ATOM 144 CB VAL 20 15.849 18.584 24.863 1.00 0.00 ATOM 145 CG1 VAL 20 16.925 19.465 25.466 1.00 0.00 ATOM 146 CG2 VAL 20 15.844 17.222 25.537 1.00 0.00 ATOM 147 O VAL 20 14.865 21.619 25.124 1.00 0.00 ATOM 148 C VAL 20 14.500 20.663 24.440 1.00 0.00 ATOM 149 N ILE 21 14.106 20.791 23.176 1.00 0.00 ATOM 150 CA ILE 21 14.083 22.093 22.520 1.00 0.00 ATOM 151 CB ILE 21 13.641 21.964 21.062 1.00 0.00 ATOM 152 CG1 ILE 21 14.757 21.307 20.231 1.00 0.00 ATOM 153 CG2 ILE 21 13.301 23.354 20.461 1.00 0.00 ATOM 154 CD1 ILE 21 14.271 20.874 18.831 1.00 0.00 ATOM 155 O ILE 21 13.437 24.148 23.581 1.00 0.00 ATOM 156 C ILE 21 13.122 23.002 23.294 1.00 0.00 ATOM 157 N LYS 22 11.971 22.474 23.676 1.00 0.00 ATOM 158 CA LYS 22 10.960 23.322 24.338 1.00 0.00 ATOM 159 CB LYS 22 9.646 22.568 24.429 1.00 0.00 ATOM 160 CG LYS 22 8.933 22.584 23.059 1.00 0.00 ATOM 161 CD LYS 22 7.658 21.707 22.985 1.00 0.00 ATOM 162 CE LYS 22 6.839 22.038 21.728 1.00 0.00 ATOM 163 NZ LYS 22 5.508 21.359 21.726 1.00 0.00 ATOM 164 O LYS 22 11.225 25.023 26.010 1.00 0.00 ATOM 165 C LYS 22 11.448 23.857 25.680 1.00 0.00 ATOM 166 N GLN 23 12.114 23.005 26.453 1.00 0.00 ATOM 167 CA GLN 23 12.626 23.409 27.749 1.00 0.00 ATOM 168 CB GLN 23 13.394 22.474 28.555 1.00 0.00 ATOM 169 CG GLN 23 12.519 21.299 28.967 1.00 0.00 ATOM 170 CD GLN 23 13.330 20.039 29.129 1.00 0.00 ATOM 171 OE1 GLN 23 14.362 19.894 28.480 1.00 0.00 ATOM 172 NE2 GLN 23 12.876 19.131 29.983 1.00 0.00 ATOM 173 O GLN 23 13.589 25.537 28.297 1.00 0.00 ATOM 174 C GLN 23 13.663 24.518 27.608 1.00 0.00 ATOM 175 N LEU 24 14.627 24.320 26.715 1.00 0.00 ATOM 176 CA LEU 24 15.643 25.300 26.506 1.00 0.00 ATOM 177 CB LEU 24 16.671 24.781 25.504 1.00 0.00 ATOM 178 CG LEU 24 17.538 23.657 26.118 1.00 0.00 ATOM 179 CD1 LEU 24 18.422 23.097 25.108 1.00 0.00 ATOM 180 CD2 LEU 24 18.358 24.163 27.341 1.00 0.00 ATOM 181 O LEU 24 15.596 27.698 26.501 1.00 0.00 ATOM 182 C LEU 24 15.095 26.656 26.076 1.00 0.00 ATOM 183 N ASP 25 14.069 26.642 25.232 1.00 0.00 ATOM 184 CA ASP 25 13.467 27.876 24.761 1.00 0.00 ATOM 185 CB ASP 25 12.233 27.582 23.904 1.00 0.00 ATOM 186 CG ASP 25 12.592 27.023 22.541 1.00 0.00 ATOM 187 OD1 ASP 25 13.784 27.077 22.171 1.00 0.00 ATOM 188 OD2 ASP 25 11.681 26.532 21.841 1.00 0.00 ATOM 189 O ASP 25 13.294 29.944 25.965 1.00 0.00 ATOM 190 C ASP 25 13.024 28.742 25.934 1.00 0.00 ATOM 191 N ASP 26 12.344 28.133 26.900 1.00 0.00 ATOM 192 CA ASP 26 11.872 28.864 28.075 1.00 0.00 ATOM 193 CB ASP 26 11.177 27.894 29.032 1.00 0.00 ATOM 194 CG ASP 26 9.805 27.473 28.542 1.00 0.00 ATOM 195 OD1 ASP 26 9.297 28.101 27.589 1.00 0.00 ATOM 196 OD2 ASP 26 9.238 26.517 29.112 1.00 0.00 ATOM 197 O ASP 26 13.045 30.653 29.152 1.00 0.00 ATOM 198 C ASP 26 13.041 29.462 28.840 1.00 0.00 ATOM 199 N LEU 27 14.034 28.633 29.144 1.00 0.00 ATOM 200 CA LEU 27 15.208 29.097 29.875 1.00 0.00 ATOM 201 CB LEU 27 16.166 27.920 30.008 1.00 0.00 ATOM 202 CG LEU 27 17.052 27.831 31.201 1.00 0.00 ATOM 203 CD1 LEU 27 16.235 27.979 32.490 1.00 0.00 ATOM 204 CD2 LEU 27 17.773 26.515 31.138 1.00 0.00 ATOM 205 O LEU 27 16.356 31.214 29.786 1.00 0.00 ATOM 206 C LEU 27 15.920 30.244 29.163 1.00 0.00 ATOM 207 N GLU 28 16.023 30.106 27.869 1.00 0.00 ATOM 208 CA GLU 28 16.724 31.093 27.051 1.00 0.00 ATOM 209 CB GLU 28 16.996 30.610 25.614 1.00 0.00 ATOM 210 CG GLU 28 16.005 30.829 24.535 1.00 0.00 ATOM 211 CD GLU 28 16.607 30.420 23.186 1.00 0.00 ATOM 212 OE1 GLU 28 17.381 31.206 22.583 1.00 0.00 ATOM 213 OE2 GLU 28 16.331 29.291 22.743 1.00 0.00 ATOM 214 O GLU 28 16.575 33.483 27.070 1.00 0.00 ATOM 215 C GLU 28 15.968 32.416 26.992 1.00 0.00 ATOM 216 N VAL 29 14.639 32.359 26.855 1.00 0.00 ATOM 217 CA VAL 29 13.849 33.580 26.814 1.00 0.00 ATOM 218 CB VAL 29 12.382 33.253 26.480 1.00 0.00 ATOM 219 CG1 VAL 29 11.507 34.485 26.651 1.00 0.00 ATOM 220 CG2 VAL 29 12.258 32.772 25.041 1.00 0.00 ATOM 221 O VAL 29 14.102 35.503 28.227 1.00 0.00 ATOM 222 C VAL 29 13.951 34.282 28.164 1.00 0.00 ATOM 223 N GLN 30 13.872 33.509 29.243 1.00 0.00 ATOM 224 CA GLN 30 13.962 34.078 30.630 1.00 0.00 ATOM 225 CB GLN 30 13.620 32.926 31.631 1.00 0.00 ATOM 226 CG GLN 30 12.222 32.381 31.484 1.00 0.00 ATOM 227 CD GLN 30 11.182 33.481 31.385 1.00 0.00 ATOM 228 OE1 GLN 30 11.068 34.325 32.283 1.00 0.00 ATOM 229 NE2 GLN 30 10.424 33.490 30.287 1.00 0.00 ATOM 230 O GLN 30 15.350 35.687 31.742 1.00 0.00 ATOM 231 C GLN 30 15.299 34.728 30.971 1.00 0.00 ATOM 232 N ARG 31 16.377 34.208 30.395 1.00 0.00 ATOM 233 CA ARG 31 17.683 34.748 30.648 1.00 0.00 ATOM 234 CB ARG 31 18.529 33.518 31.249 1.00 0.00 ATOM 235 CG ARG 31 19.882 33.954 31.820 1.00 0.00 ATOM 236 CD ARG 31 20.690 32.791 32.368 1.00 0.00 ATOM 237 NE ARG 31 20.153 32.246 33.612 1.00 0.00 ATOM 238 CZ ARG 31 20.217 32.851 34.794 1.00 0.00 ATOM 239 NH1 ARG 31 20.794 34.040 34.908 1.00 0.00 ATOM 240 NH2 ARG 31 19.720 32.251 35.866 1.00 0.00 ATOM 241 O ARG 31 19.207 36.368 29.721 1.00 0.00 ATOM 242 C ARG 31 18.129 35.785 29.601 1.00 0.00 ATOM 243 N ASN 32 17.297 36.007 28.588 1.00 0.00 ATOM 244 CA ASN 32 17.620 36.972 27.543 1.00 0.00 ATOM 245 CB ASN 32 18.037 38.342 28.077 1.00 0.00 ATOM 246 CG ASN 32 16.876 39.109 28.681 1.00 0.00 ATOM 247 ND2 ASN 32 17.183 40.019 29.599 1.00 0.00 ATOM 248 OD1 ASN 32 15.720 38.888 28.323 1.00 0.00 ATOM 249 O ASN 32 19.665 37.185 26.259 1.00 0.00 ATOM 250 C ASN 32 18.819 36.416 26.718 1.00 0.00 ATOM 251 N LEU 33 18.871 35.099 26.542 1.00 0.00 ATOM 252 CA LEU 33 19.952 34.481 25.782 1.00 0.00 ATOM 253 CB LEU 33 20.654 33.434 26.648 1.00 0.00 ATOM 254 CG LEU 33 21.267 33.938 27.958 1.00 0.00 ATOM 255 CD1 LEU 33 21.856 32.783 28.755 1.00 0.00 ATOM 256 CD2 LEU 33 22.379 34.938 27.679 1.00 0.00 ATOM 257 O LEU 33 18.434 33.132 24.497 1.00 0.00 ATOM 258 C LEU 33 19.505 33.732 24.529 1.00 0.00 ATOM 259 N PRO 34 20.361 33.721 23.509 1.00 0.00 ATOM 260 CA PRO 34 20.160 32.796 22.378 1.00 0.00 ATOM 261 CB PRO 34 21.263 33.172 21.387 1.00 0.00 ATOM 262 CG PRO 34 21.693 34.539 21.804 1.00 0.00 ATOM 263 CD PRO 34 21.519 34.591 23.297 1.00 0.00 ATOM 264 O PRO 34 21.021 31.131 23.869 1.00 0.00 ATOM 265 C PRO 34 20.344 31.364 22.867 1.00 0.00 ATOM 266 N ARG 35 19.770 30.382 22.155 1.00 0.00 ATOM 267 CA ARG 35 19.918 28.979 22.517 1.00 0.00 ATOM 268 CB ARG 35 19.374 28.240 21.034 1.00 0.00 ATOM 269 CG ARG 35 18.566 26.937 21.056 1.00 0.00 ATOM 270 CD ARG 35 17.983 26.536 19.698 1.00 0.00 ATOM 271 NE ARG 35 19.019 26.398 18.682 1.00 0.00 ATOM 272 CZ ARG 35 18.794 26.194 17.373 1.00 0.00 ATOM 273 NH1 ARG 35 17.544 26.076 16.867 1.00 0.00 ATOM 274 NH2 ARG 35 19.833 26.094 16.546 1.00 0.00 ATOM 275 O ARG 35 21.804 27.882 23.535 1.00 0.00 ATOM 276 C ARG 35 21.407 28.620 22.632 1.00 0.00 ATOM 277 N ALA 36 22.219 29.143 21.719 1.00 0.00 ATOM 278 CA ALA 36 23.651 28.868 21.735 1.00 0.00 ATOM 279 CB ALA 36 24.363 29.512 20.537 1.00 0.00 ATOM 280 O ALA 36 25.007 28.513 23.651 1.00 0.00 ATOM 281 C ALA 36 24.349 29.307 22.978 1.00 0.00 ATOM 282 N ASP 37 24.157 30.571 23.341 1.00 0.00 ATOM 283 CA ASP 37 24.785 31.117 24.538 1.00 0.00 ATOM 284 CB ASP 37 24.534 32.623 24.637 1.00 0.00 ATOM 285 CG ASP 37 25.297 33.409 23.587 1.00 0.00 ATOM 286 OD1 ASP 37 26.201 32.827 22.949 1.00 0.00 ATOM 287 OD2 ASP 37 24.991 34.607 23.403 1.00 0.00 ATOM 288 O ASP 37 25.084 30.083 26.682 1.00 0.00 ATOM 289 C ASP 37 24.291 30.425 25.804 1.00 0.00 ATOM 290 N LEU 38 22.981 30.220 25.897 1.00 0.00 ATOM 291 CA LEU 38 22.425 29.582 27.035 1.00 0.00 ATOM 292 CB LEU 38 20.882 29.608 26.961 1.00 0.00 ATOM 293 CG LEU 38 20.059 29.181 28.187 1.00 0.00 ATOM 294 CD1 LEU 38 20.116 27.676 28.379 1.00 0.00 ATOM 295 CD2 LEU 38 20.574 29.908 29.413 1.00 0.00 ATOM 296 O LEU 38 23.278 27.726 28.329 1.00 0.00 ATOM 297 C LEU 38 22.931 28.126 27.216 1.00 0.00 ATOM 298 N LEU 39 22.991 27.380 26.119 1.00 0.00 ATOM 299 CA LEU 39 23.580 26.041 26.143 1.00 0.00 ATOM 300 CB LEU 39 23.556 25.381 24.816 1.00 0.00 ATOM 301 CG LEU 39 22.163 25.142 24.226 1.00 0.00 ATOM 302 CD1 LEU 39 22.288 24.306 22.960 1.00 0.00 ATOM 303 CD2 LEU 39 21.273 24.431 25.245 1.00 0.00 ATOM 304 O LEU 39 25.468 25.234 27.385 1.00 0.00 ATOM 305 C LEU 39 25.044 26.056 26.572 1.00 0.00 ATOM 306 N ARG 40 25.813 26.993 26.026 1.00 0.00 ATOM 307 CA ARG 40 27.251 27.109 26.367 1.00 0.00 ATOM 308 CB ARG 40 27.899 28.147 25.456 1.00 0.00 ATOM 309 CG ARG 40 29.355 28.111 25.439 1.00 0.00 ATOM 310 CD ARG 40 29.925 29.121 24.480 1.00 0.00 ATOM 311 NE ARG 40 29.728 30.438 25.044 1.00 0.00 ATOM 312 CZ ARG 40 29.271 31.476 24.373 1.00 0.00 ATOM 313 NH1 ARG 40 28.957 31.382 23.111 1.00 0.00 ATOM 314 NH2 ARG 40 29.135 32.605 24.975 1.00 0.00 ATOM 315 O ARG 40 28.269 26.874 28.526 1.00 0.00 ATOM 316 C ARG 40 27.403 27.431 27.849 1.00 0.00 ATOM 317 N GLU 41 26.561 28.328 28.352 1.00 0.00 ATOM 318 CA GLU 41 26.615 28.707 29.752 1.00 0.00 ATOM 319 CB GLU 41 25.517 29.673 30.134 1.00 0.00 ATOM 320 CG GLU 41 25.570 30.148 31.579 1.00 0.00 ATOM 321 CD GLU 41 24.396 31.043 31.944 1.00 0.00 ATOM 322 OE1 GLU 41 24.185 32.069 31.258 1.00 0.00 ATOM 323 OE2 GLU 41 23.684 30.721 32.920 1.00 0.00 ATOM 324 O GLU 41 27.017 27.305 31.605 1.00 0.00 ATOM 325 C GLU 41 26.348 27.537 30.596 1.00 0.00 ATOM 326 N ALA 42 25.348 26.755 30.200 1.00 0.00 ATOM 327 CA ALA 42 24.981 25.559 30.948 1.00 0.00 ATOM 328 CB ALA 42 23.781 25.003 30.325 1.00 0.00 ATOM 329 O ALA 42 26.433 23.981 31.966 1.00 0.00 ATOM 330 C ALA 42 26.110 24.543 30.916 1.00 0.00 ATOM 331 N VAL 43 26.694 24.309 29.741 1.00 0.00 ATOM 332 CA VAL 43 27.791 23.343 29.655 1.00 0.00 ATOM 333 CB VAL 43 28.237 23.168 28.199 1.00 0.00 ATOM 334 CG1 VAL 43 29.572 22.468 28.087 1.00 0.00 ATOM 335 CG2 VAL 43 27.206 22.361 27.443 1.00 0.00 ATOM 336 O VAL 43 29.566 23.061 31.292 1.00 0.00 ATOM 337 C VAL 43 28.968 23.847 30.540 1.00 0.00 ATOM 338 N ASP 44 29.341 25.175 30.500 1.00 0.00 ATOM 339 CA ASP 44 30.427 25.670 31.337 1.00 0.00 ATOM 340 CB ASP 44 30.566 27.150 30.980 1.00 0.00 ATOM 341 CG ASP 44 31.193 27.364 29.616 1.00 0.00 ATOM 342 OD1 ASP 44 31.736 26.390 29.053 1.00 0.00 ATOM 343 OD2 ASP 44 31.145 28.507 29.111 1.00 0.00 ATOM 344 O ASP 44 31.024 25.123 33.597 1.00 0.00 ATOM 345 C ASP 44 30.138 25.491 32.824 1.00 0.00 ATOM 346 N GLN 45 28.896 25.752 33.223 1.00 0.00 ATOM 347 CA GLN 45 28.489 25.612 34.652 1.00 0.00 ATOM 348 CB GLN 45 27.064 26.124 34.898 1.00 0.00 ATOM 349 CG GLN 45 26.650 26.033 36.345 1.00 0.00 ATOM 350 CD GLN 45 27.514 26.783 37.331 1.00 0.00 ATOM 351 OE1 GLN 45 27.692 26.376 38.494 1.00 0.00 ATOM 352 NE2 GLN 45 28.078 27.923 36.904 1.00 0.00 ATOM 353 O GLN 45 29.074 23.869 36.196 1.00 0.00 ATOM 354 C GLN 45 28.616 24.155 35.088 1.00 0.00 ATOM 355 N TYR 46 28.210 23.237 34.217 1.00 0.00 ATOM 356 CA TYR 46 28.286 21.795 34.527 1.00 0.00 ATOM 357 CB TYR 46 27.679 20.990 33.380 1.00 0.00 ATOM 358 CG TYR 46 27.831 19.488 33.550 1.00 0.00 ATOM 359 CD1 TYR 46 27.047 18.757 34.428 1.00 0.00 ATOM 360 CD2 TYR 46 28.773 18.757 32.824 1.00 0.00 ATOM 361 CE1 TYR 46 27.181 17.405 34.575 1.00 0.00 ATOM 362 CE2 TYR 46 28.917 17.399 32.941 1.00 0.00 ATOM 363 CZ TYR 46 28.117 16.724 33.843 1.00 0.00 ATOM 364 OH TYR 46 28.228 15.374 33.995 1.00 0.00 ATOM 365 O TYR 46 30.081 20.747 35.734 1.00 0.00 ATOM 366 C TYR 46 29.751 21.415 34.754 1.00 0.00 ATOM 367 N LEU 47 30.624 21.843 33.846 1.00 0.00 ATOM 368 CA LEU 47 32.046 21.541 33.965 1.00 0.00 ATOM 369 CB LEU 47 32.745 21.975 32.635 1.00 0.00 ATOM 370 CG LEU 47 34.278 21.887 32.693 1.00 0.00 ATOM 371 CD1 LEU 47 34.689 20.434 32.820 1.00 0.00 ATOM 372 CD2 LEU 47 34.894 22.509 31.452 1.00 0.00 ATOM 373 O LEU 47 33.478 21.535 35.897 1.00 0.00 ATOM 374 C LEU 47 32.638 22.151 35.238 1.00 0.00 ATOM 375 N ILE 48 32.201 23.360 35.579 1.00 0.00 ATOM 376 CA ILE 48 32.695 24.034 36.773 1.00 0.00 ATOM 377 CB ILE 48 33.818 25.203 35.983 1.00 0.00 ATOM 378 CG1 ILE 48 34.333 24.800 34.594 1.00 0.00 ATOM 379 CG2 ILE 48 34.973 25.713 36.818 1.00 0.00 ATOM 380 CD1 ILE 48 34.886 25.921 33.744 1.00 0.00 ATOM 381 O ILE 48 31.938 25.063 38.755 1.00 0.00 ATOM 382 C ILE 48 31.635 24.417 37.760 1.00 0.00 ATOM 383 N ASN 49 29.705 22.368 38.319 1.00 0.00 ATOM 384 CA ASN 49 28.781 22.565 39.427 1.00 0.00 ATOM 385 CB ASN 49 27.701 21.550 39.217 1.00 0.00 ATOM 386 CG ASN 49 26.576 22.416 38.644 1.00 0.00 ATOM 387 ND2 ASN 49 26.036 23.297 39.476 1.00 0.00 ATOM 388 OD1 ASN 49 26.241 22.320 37.459 1.00 0.00 ATOM 389 O ASN 49 29.746 20.621 40.449 1.00 0.00 ATOM 390 C ASN 49 28.933 21.537 40.550 1.00 0.00 ATOM 391 N GLN 50 28.234 21.755 41.601 1.00 0.00 ATOM 392 CA GLN 50 28.397 20.957 42.835 1.00 0.00 ATOM 393 CB GLN 50 28.860 22.161 43.885 1.00 0.00 ATOM 394 CG GLN 50 29.194 21.619 45.250 1.00 0.00 ATOM 395 CD GLN 50 29.423 22.693 46.296 1.00 0.00 ATOM 396 OE1 GLN 50 28.893 23.823 46.225 1.00 0.00 ATOM 397 NE2 GLN 50 30.230 22.351 47.297 1.00 0.00 ATOM 398 O GLN 50 27.731 18.940 43.891 1.00 0.00 ATOM 399 C GLN 50 27.701 19.640 42.880 1.00 0.00 ATOM 400 N SER 51 27.001 19.315 41.797 1.00 0.00 ATOM 401 CA SER 51 26.279 18.051 41.718 1.00 0.00 ATOM 402 CB SER 51 27.264 17.003 41.061 1.00 0.00 ATOM 403 OG SER 51 26.843 15.670 41.317 1.00 0.00 ATOM 404 O SER 51 24.619 16.861 42.978 1.00 0.00 ATOM 405 C SER 51 25.033 17.955 42.593 1.00 0.00 ATOM 406 N GLN 52 24.437 19.102 42.905 1.00 0.00 ATOM 407 CA GLN 52 23.241 19.127 43.731 1.00 0.00 ATOM 408 CB GLN 52 23.364 20.313 44.692 1.00 0.00 ATOM 409 CG GLN 52 24.611 20.281 45.560 1.00 0.00 ATOM 410 CD GLN 52 24.633 19.101 46.508 1.00 0.00 ATOM 411 OE1 GLN 52 23.656 18.838 47.210 1.00 0.00 ATOM 412 NE2 GLN 52 25.750 18.384 46.534 1.00 0.00 ATOM 413 O GLN 52 22.087 20.046 41.799 1.00 0.00 ATOM 414 C GLN 52 22.045 19.309 42.807 1.00 0.00 ATOM 415 N THR 53 20.855 18.697 43.127 1.00 0.00 ATOM 416 CA THR 53 19.663 18.764 42.318 1.00 0.00 ATOM 417 CB THR 53 18.513 18.012 42.983 1.00 0.00 ATOM 418 CG2 THR 53 17.253 18.097 42.138 1.00 0.00 ATOM 419 OG1 THR 53 18.896 16.647 43.177 1.00 0.00 ATOM 420 O THR 53 18.879 20.859 43.156 1.00 0.00 ATOM 421 C THR 53 19.023 20.150 42.183 1.00 0.00 ATOM 422 N ALA 54 18.640 20.507 40.960 1.00 0.00 ATOM 423 CA ALA 54 17.968 21.779 40.687 1.00 0.00 ATOM 424 CB ALA 54 18.799 22.584 39.763 1.00 0.00 ATOM 425 O ALA 54 15.937 22.441 39.633 1.00 0.00 ATOM 426 C ALA 54 16.564 21.549 40.206 1.00 0.00 ATOM 427 N ARG 55 16.054 20.344 40.437 1.00 0.00 ATOM 428 CA ARG 55 14.699 20.003 40.018 1.00 0.00 ATOM 429 CB ARG 55 14.424 18.515 40.261 1.00 0.00 ATOM 430 CG ARG 55 15.246 17.589 39.353 1.00 0.00 ATOM 431 CD ARG 55 14.825 16.147 39.484 1.00 0.00 ATOM 432 NE ARG 55 15.028 15.572 40.812 1.00 0.00 ATOM 433 CZ ARG 55 16.121 14.917 41.197 1.00 0.00 ATOM 434 NH1 ARG 55 17.149 14.762 40.366 1.00 0.00 ATOM 435 NH2 ARG 55 16.193 14.397 42.419 1.00 0.00 ATOM 436 O ARG 55 12.804 21.425 40.111 1.00 0.00 ATOM 437 C ARG 55 13.721 20.888 40.740 1.00 0.00 ATOM 438 N THR 56 13.897 21.081 42.045 1.00 0.00 ATOM 439 CA THR 56 12.975 21.919 42.802 1.00 0.00 ATOM 440 CB THR 56 13.252 22.031 44.246 1.00 0.00 ATOM 441 CG2 THR 56 13.053 20.652 44.884 1.00 0.00 ATOM 442 OG1 THR 56 14.595 22.470 44.480 1.00 0.00 ATOM 443 O THR 56 11.895 23.940 41.999 1.00 0.00 ATOM 444 C THR 56 12.961 23.320 42.181 1.00 0.00 ATOM 445 N SER 57 14.124 23.859 41.857 1.00 0.00 ATOM 446 CA SER 57 14.198 25.161 41.228 1.00 0.00 ATOM 447 CB SER 57 15.595 25.660 41.083 1.00 0.00 ATOM 448 OG SER 57 16.196 25.927 42.319 1.00 0.00 ATOM 449 O SER 57 12.724 26.052 39.561 1.00 0.00 ATOM 450 C SER 57 13.513 25.148 39.876 1.00 0.00 ATOM 451 N VAL 58 13.804 24.114 39.089 1.00 0.00 ATOM 452 CA VAL 58 13.169 23.914 37.791 1.00 0.00 ATOM 453 CB VAL 58 13.677 22.691 37.044 1.00 0.00 ATOM 454 CG1 VAL 58 12.839 22.433 35.800 1.00 0.00 ATOM 455 CG2 VAL 58 15.141 22.888 36.660 1.00 0.00 ATOM 456 O VAL 58 10.908 24.536 37.251 1.00 0.00 ATOM 457 C VAL 58 11.650 23.836 37.942 1.00 0.00 ATOM 458 N PRO 59 11.183 22.972 38.837 1.00 0.00 ATOM 459 CA PRO 59 9.755 22.704 38.959 1.00 0.00 ATOM 460 CB PRO 59 9.679 21.546 39.951 1.00 0.00 ATOM 461 CG PRO 59 10.967 20.829 39.703 1.00 0.00 ATOM 462 CD PRO 59 11.987 21.913 39.495 1.00 0.00 ATOM 463 O PRO 59 7.962 24.291 38.803 1.00 0.00 ATOM 464 C PRO 59 8.996 23.957 39.383 1.00 0.00 ATOM 465 N GLY 60 9.512 24.649 40.393 1.00 0.00 ATOM 466 CA GLY 60 8.871 25.871 40.884 1.00 0.00 ATOM 467 O GLY 60 7.820 27.609 39.606 1.00 0.00 ATOM 468 C GLY 60 8.832 26.930 39.787 1.00 0.00 ATOM 469 N ILE 61 9.934 27.070 39.057 1.00 0.00 ATOM 470 CA ILE 61 10.005 28.043 37.991 1.00 0.00 ATOM 471 CB ILE 61 11.359 28.319 37.444 1.00 0.00 ATOM 472 CG1 ILE 61 11.335 29.567 36.558 1.00 0.00 ATOM 473 CG2 ILE 61 11.840 27.123 36.638 1.00 0.00 ATOM 474 CD1 ILE 61 12.714 29.999 36.083 1.00 0.00 ATOM 475 O ILE 61 8.196 28.577 36.512 1.00 0.00 ATOM 476 C ILE 61 8.995 27.724 36.898 1.00 0.00 ATOM 477 N TRP 62 9.031 26.492 36.400 1.00 0.00 ATOM 478 CA TRP 62 8.108 26.074 35.350 1.00 0.00 ATOM 479 CB TRP 62 7.971 24.436 35.460 1.00 0.00 ATOM 480 CG TRP 62 7.927 23.532 34.254 1.00 0.00 ATOM 481 CD1 TRP 62 6.854 22.815 33.806 1.00 0.00 ATOM 482 CD2 TRP 62 8.998 23.269 33.335 1.00 0.00 ATOM 483 CE2 TRP 62 8.497 22.383 32.351 1.00 0.00 ATOM 484 CE3 TRP 62 10.333 23.699 33.246 1.00 0.00 ATOM 485 NE1 TRP 62 7.189 22.119 32.664 1.00 0.00 ATOM 486 CZ2 TRP 62 9.285 21.920 31.286 1.00 0.00 ATOM 487 CZ3 TRP 62 11.115 23.238 32.186 1.00 0.00 ATOM 488 CH2 TRP 62 10.585 22.357 31.220 1.00 0.00 ATOM 489 O TRP 62 5.769 26.560 35.039 1.00 0.00 ATOM 490 C TRP 62 6.646 26.179 35.812 1.00 0.00 ATOM 491 N GLN 63 6.237 25.902 37.097 1.00 0.00 ATOM 492 CA GLN 63 4.857 26.014 37.588 1.00 0.00 ATOM 493 CB GLN 63 4.965 25.656 39.137 1.00 0.00 ATOM 494 CG GLN 63 5.284 24.184 39.372 1.00 0.00 ATOM 495 CD GLN 63 5.679 23.901 40.807 1.00 0.00 ATOM 496 OE1 GLN 63 6.346 24.716 41.444 1.00 0.00 ATOM 497 NE2 GLN 63 5.291 22.734 41.314 1.00 0.00 ATOM 498 O GLN 63 3.060 27.582 37.324 1.00 0.00 ATOM 499 C GLN 63 4.279 27.408 37.361 1.00 0.00 ATOM 500 N GLY 64 5.154 28.396 37.209 1.00 0.00 ATOM 501 CA GLY 64 4.714 29.756 36.987 1.00 0.00 ATOM 502 O GLY 64 3.760 31.674 38.067 1.00 0.00 ATOM 503 C GLY 64 4.300 30.575 38.204 1.00 0.00 ATOM 504 N CYS 65 4.553 30.041 39.394 1.00 0.00 ATOM 505 CA CYS 65 4.205 30.734 40.613 1.00 0.00 ATOM 506 CB CYS 65 2.958 30.179 41.280 1.00 0.00 ATOM 507 SG CYS 65 2.484 31.184 42.716 1.00 0.00 ATOM 508 O CYS 65 5.951 29.668 41.865 1.00 0.00 ATOM 509 C CYS 65 5.403 30.726 41.556 1.00 0.00 ATOM 510 N GLU 66 5.807 31.908 42.012 1.00 0.00 ATOM 511 CA GLU 66 6.923 32.009 42.907 1.00 0.00 ATOM 512 CB GLU 66 7.143 33.414 43.329 1.00 0.00 ATOM 513 CG GLU 66 7.766 34.141 42.155 1.00 0.00 ATOM 514 CD GLU 66 8.116 35.562 42.452 1.00 0.00 ATOM 515 OE1 GLU 66 9.063 36.051 41.812 1.00 0.00 ATOM 516 OE2 GLU 66 7.446 36.177 43.309 1.00 0.00 ATOM 517 O GLU 66 7.500 30.507 44.689 1.00 0.00 ATOM 518 C GLU 66 6.644 31.245 44.200 1.00 0.00 ATOM 519 N GLU 67 5.447 31.422 44.750 1.00 0.00 ATOM 520 CA GLU 67 5.072 30.739 45.983 1.00 0.00 ATOM 521 CB GLU 67 3.695 31.214 46.444 1.00 0.00 ATOM 522 CG GLU 67 3.633 32.667 46.856 1.00 0.00 ATOM 523 CD GLU 67 2.206 33.128 47.108 1.00 0.00 ATOM 524 OE1 GLU 67 2.020 34.294 47.505 1.00 0.00 ATOM 525 OE2 GLU 67 1.271 32.327 46.903 1.00 0.00 ATOM 526 O GLU 67 5.637 28.469 46.518 1.00 0.00 ATOM 527 C GLU 67 5.067 29.234 45.737 1.00 0.00 ATOM 528 N ASP 68 4.426 28.811 44.653 1.00 0.00 ATOM 529 CA ASP 68 4.359 27.390 44.318 1.00 0.00 ATOM 530 CB ASP 68 3.528 27.181 43.055 1.00 0.00 ATOM 531 CG ASP 68 2.057 27.466 43.270 1.00 0.00 ATOM 532 OD1 ASP 68 1.626 27.581 44.443 1.00 0.00 ATOM 533 OD2 ASP 68 1.324 27.565 42.266 1.00 0.00 ATOM 534 O ASP 68 6.041 25.721 44.692 1.00 0.00 ATOM 535 C ASP 68 5.754 26.796 44.164 1.00 0.00 ATOM 536 N GLY 69 6.622 27.498 43.441 1.00 0.00 ATOM 537 CA GLY 69 7.978 27.027 43.232 1.00 0.00 ATOM 538 O GLY 69 9.511 26.037 44.805 1.00 0.00 ATOM 539 C GLY 69 8.824 27.017 44.517 1.00 0.00 ATOM 540 N VAL 70 8.766 28.105 45.279 1.00 0.00 ATOM 541 CA VAL 70 9.525 28.200 46.520 1.00 0.00 ATOM 542 CB VAL 70 9.401 29.566 47.211 1.00 0.00 ATOM 543 CG1 VAL 70 10.071 29.530 48.578 1.00 0.00 ATOM 544 CG2 VAL 70 10.036 30.648 46.342 1.00 0.00 ATOM 545 O VAL 70 9.974 26.435 48.096 1.00 0.00 ATOM 546 C VAL 70 9.145 27.096 47.471 1.00 0.00 ATOM 547 N GLU 71 7.842 26.858 47.612 1.00 0.00 ATOM 548 CA GLU 71 7.351 25.839 48.548 1.00 0.00 ATOM 549 CB GLU 71 5.833 25.946 48.735 1.00 0.00 ATOM 550 CG GLU 71 5.233 24.941 49.725 1.00 0.00 ATOM 551 CD GLU 71 5.601 25.203 51.187 1.00 0.00 ATOM 552 OE1 GLU 71 6.060 26.330 51.521 1.00 0.00 ATOM 553 OE2 GLU 71 5.416 24.266 52.001 1.00 0.00 ATOM 554 O GLU 71 8.272 23.686 48.922 1.00 0.00 ATOM 555 C GLU 71 7.838 24.481 48.086 1.00 0.00 ATOM 556 N TYR 72 7.750 24.217 46.771 1.00 0.00 ATOM 557 CA TYR 72 8.207 22.904 46.271 1.00 0.00 ATOM 558 CB TYR 72 7.917 22.756 44.764 1.00 0.00 ATOM 559 CG TYR 72 6.515 22.271 44.549 1.00 0.00 ATOM 560 CD1 TYR 72 5.458 23.171 44.464 1.00 0.00 ATOM 561 CD2 TYR 72 6.234 20.898 44.512 1.00 0.00 ATOM 562 CE1 TYR 72 4.146 22.727 44.317 1.00 0.00 ATOM 563 CE2 TYR 72 4.934 20.440 44.358 1.00 0.00 ATOM 564 CZ TYR 72 3.898 21.354 44.261 1.00 0.00 ATOM 565 OH TYR 72 2.612 20.912 44.130 1.00 0.00 ATOM 566 O TYR 72 10.137 21.664 47.010 1.00 0.00 ATOM 567 C TYR 72 9.693 22.744 46.544 1.00 0.00 ATOM 568 N GLN 73 10.459 23.774 46.217 1.00 0.00 ATOM 569 CA GLN 73 11.918 23.697 46.306 1.00 0.00 ATOM 570 CB GLN 73 12.366 25.322 46.242 1.00 0.00 ATOM 571 CG GLN 73 13.154 25.920 45.095 1.00 0.00 ATOM 572 CD GLN 73 13.812 27.215 45.458 1.00 0.00 ATOM 573 OE1 GLN 73 13.385 28.275 45.013 1.00 0.00 ATOM 574 NE2 GLN 73 14.862 27.143 46.266 1.00 0.00 ATOM 575 O GLN 73 13.175 22.620 48.042 1.00 0.00 ATOM 576 C GLN 73 12.323 23.462 47.757 1.00 0.00 ATOM 577 N ARG 74 11.709 24.206 48.672 1.00 0.00 ATOM 578 CA ARG 74 12.016 24.063 50.094 1.00 0.00 ATOM 579 CB ARG 74 11.315 25.088 50.945 1.00 0.00 ATOM 580 CG ARG 74 11.844 26.502 50.739 1.00 0.00 ATOM 581 CD ARG 74 10.931 27.535 51.363 1.00 0.00 ATOM 582 NE ARG 74 10.912 27.434 52.818 1.00 0.00 ATOM 583 CZ ARG 74 9.988 27.995 53.589 1.00 0.00 ATOM 584 NH1 ARG 74 9.009 28.701 53.036 1.00 0.00 ATOM 585 NH2 ARG 74 10.039 27.856 54.906 1.00 0.00 ATOM 586 O ARG 74 12.421 22.053 51.360 1.00 0.00 ATOM 587 C ARG 74 11.659 22.655 50.601 1.00 0.00 ATOM 588 N LYS 75 10.507 22.140 50.181 1.00 0.00 ATOM 589 CA LYS 75 10.075 20.812 50.599 1.00 0.00 ATOM 590 CB LYS 75 8.632 20.497 50.237 1.00 0.00 ATOM 591 CG LYS 75 7.588 21.277 51.050 1.00 0.00 ATOM 592 CD LYS 75 7.730 21.039 52.556 1.00 0.00 ATOM 593 CE LYS 75 6.561 21.663 53.320 1.00 0.00 ATOM 594 NZ LYS 75 6.692 21.507 54.801 1.00 0.00 ATOM 595 O LYS 75 11.300 18.771 50.828 1.00 0.00 ATOM 596 C LYS 75 11.008 19.715 50.103 1.00 0.00 ATOM 597 N LEU 76 11.470 19.813 48.845 1.00 0.00 ATOM 598 CA LEU 76 12.370 18.809 48.291 1.00 0.00 ATOM 599 CB LEU 76 12.493 18.938 46.797 1.00 0.00 ATOM 600 CG LEU 76 11.321 18.427 45.990 1.00 0.00 ATOM 601 CD1 LEU 76 11.585 18.738 44.517 1.00 0.00 ATOM 602 CD2 LEU 76 11.166 16.941 46.196 1.00 0.00 ATOM 603 O LEU 76 14.293 17.852 49.389 1.00 0.00 ATOM 604 C LEU 76 13.703 18.890 49.054 1.00 0.00 ATOM 605 N ARG 77 14.164 20.109 49.341 1.00 0.00 ATOM 606 CA ARG 77 15.411 20.236 50.110 1.00 0.00 ATOM 607 CB ARG 77 15.800 21.720 50.210 1.00 0.00 ATOM 608 CG ARG 77 17.163 21.962 50.849 1.00 0.00 ATOM 609 CD ARG 77 17.439 23.453 51.089 1.00 0.00 ATOM 610 NE ARG 77 16.625 24.011 52.170 1.00 0.00 ATOM 611 CZ ARG 77 15.640 24.893 52.002 1.00 0.00 ATOM 612 NH1 ARG 77 14.963 25.341 53.053 1.00 0.00 ATOM 613 NH2 ARG 77 15.334 25.335 50.791 1.00 0.00 ATOM 614 O ARG 77 16.167 18.900 51.967 1.00 0.00 ATOM 615 C ARG 77 15.253 19.588 51.482 1.00 0.00 ATOM 616 N GLU 78 14.123 19.793 52.127 1.00 0.00 ATOM 617 CA GLU 78 13.896 19.223 53.459 1.00 0.00 ATOM 618 CB GLU 78 12.554 19.766 54.038 1.00 0.00 ATOM 619 CG GLU 78 12.620 21.182 54.614 1.00 0.00 ATOM 620 CD GLU 78 13.534 21.279 55.824 1.00 0.00 ATOM 621 OE1 GLU 78 13.364 20.478 56.767 1.00 0.00 ATOM 622 OE2 GLU 78 14.427 22.155 55.838 1.00 0.00 ATOM 623 O GLU 78 14.330 17.010 54.340 1.00 0.00 ATOM 624 C GLU 78 13.824 17.671 53.432 1.00 0.00 ATOM 625 N GLU 79 13.201 17.115 52.397 1.00 0.00 ATOM 626 CA GLU 79 13.081 15.667 52.277 1.00 0.00 ATOM 627 CB GLU 79 11.931 15.401 51.307 1.00 0.00 ATOM 628 CG GLU 79 11.592 13.938 51.110 1.00 0.00 ATOM 629 CD GLU 79 11.198 13.231 52.377 1.00 0.00 ATOM 630 OE1 GLU 79 11.230 11.964 52.368 1.00 0.00 ATOM 631 OE2 GLU 79 10.860 13.914 53.385 1.00 0.00 ATOM 632 O GLU 79 14.702 13.902 52.417 1.00 0.00 ATOM 633 C GLU 79 14.404 14.993 51.926 1.00 0.00 ATOM 634 N TRP 80 15.195 15.641 51.078 1.00 0.00 ATOM 635 CA TRP 80 16.484 15.091 50.675 1.00 0.00 ATOM 636 CB TRP 80 17.246 15.929 49.710 1.00 0.00 ATOM 637 CG TRP 80 16.548 16.164 48.423 1.00 0.00 ATOM 638 CD1 TRP 80 15.575 15.412 47.855 1.00 0.00 ATOM 639 CD2 TRP 80 16.780 17.261 47.530 1.00 0.00 ATOM 640 CE2 TRP 80 15.906 17.104 46.442 1.00 0.00 ATOM 641 CE3 TRP 80 17.635 18.365 47.552 1.00 0.00 ATOM 642 NE1 TRP 80 15.177 15.963 46.662 1.00 0.00 ATOM 643 CZ2 TRP 80 15.864 18.004 45.372 1.00 0.00 ATOM 644 CZ3 TRP 80 17.583 19.274 46.497 1.00 0.00 ATOM 645 CH2 TRP 80 16.714 19.075 45.418 1.00 0.00 ATOM 646 O TRP 80 18.103 13.901 52.031 1.00 0.00 ATOM 647 C TRP 80 17.425 14.926 51.887 1.00 0.00 TER END