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 5 Sun Jul 13 07:46:43 2008 MODEL 5 PARENT N/A ATOM 1 N MET 1 23.411 31.430 18.328 1.00 0.00 ATOM 2 CA MET 1 23.770 32.564 17.428 1.00 0.00 ATOM 3 CB MET 1 25.489 32.583 17.540 1.00 0.00 ATOM 4 CG MET 1 26.307 33.847 17.582 1.00 0.00 ATOM 5 SD MET 1 27.943 33.690 16.827 1.00 0.00 ATOM 6 CE MET 1 28.597 32.294 17.728 1.00 0.00 ATOM 7 O MET 1 23.442 33.236 15.159 1.00 0.00 ATOM 8 C MET 1 23.203 32.391 16.022 1.00 0.00 ATOM 9 N ASN 2 22.541 31.286 15.744 1.00 0.00 ATOM 10 CA ASN 2 21.978 31.005 14.434 1.00 0.00 ATOM 11 CB ASN 2 21.081 32.183 14.041 1.00 0.00 ATOM 12 CG ASN 2 20.005 32.457 15.071 1.00 0.00 ATOM 13 ND2 ASN 2 19.874 33.717 15.468 1.00 0.00 ATOM 14 OD1 ASN 2 19.294 31.547 15.502 1.00 0.00 ATOM 15 O ASN 2 22.596 30.481 12.175 1.00 0.00 ATOM 16 C ASN 2 22.979 30.693 13.326 1.00 0.00 ATOM 17 N SER 3 24.262 30.664 13.676 1.00 0.00 ATOM 18 CA SER 3 25.314 30.371 12.693 1.00 0.00 ATOM 19 CB SER 3 26.263 31.567 12.513 1.00 0.00 ATOM 20 OG SER 3 27.324 31.241 11.629 1.00 0.00 ATOM 21 O SER 3 26.592 28.928 14.124 1.00 0.00 ATOM 22 C SER 3 26.004 29.057 13.051 1.00 0.00 ATOM 23 N LEU 4 25.929 28.083 12.148 1.00 0.00 ATOM 24 CA LEU 4 26.553 26.786 12.383 1.00 0.00 ATOM 25 CB LEU 4 25.764 25.665 11.697 1.00 0.00 ATOM 26 CG LEU 4 26.169 24.241 12.084 1.00 0.00 ATOM 27 CD1 LEU 4 25.950 24.024 13.576 1.00 0.00 ATOM 28 CD2 LEU 4 25.342 23.239 11.287 1.00 0.00 ATOM 29 O LEU 4 28.103 26.814 10.550 1.00 0.00 ATOM 30 C LEU 4 27.944 26.803 11.773 1.00 0.00 ATOM 31 N ALA 5 28.951 26.848 12.654 1.00 0.00 ATOM 32 CA ALA 5 30.346 26.912 12.239 1.00 0.00 ATOM 33 CB ALA 5 31.123 27.575 13.367 1.00 0.00 ATOM 34 O ALA 5 30.228 24.524 12.041 1.00 0.00 ATOM 35 C ALA 5 30.904 25.541 11.875 1.00 0.00 ATOM 36 N GLY 6 32.138 25.514 11.381 1.00 0.00 ATOM 37 CA GLY 6 32.773 24.256 11.002 1.00 0.00 ATOM 38 O GLY 6 33.880 24.586 13.113 1.00 0.00 ATOM 39 C GLY 6 33.724 23.852 12.138 1.00 0.00 ATOM 40 N ILE 7 34.354 22.688 12.003 1.00 0.00 ATOM 41 CA ILE 7 35.281 22.210 13.022 1.00 0.00 ATOM 42 CB ILE 7 35.776 20.770 12.741 1.00 0.00 ATOM 43 CG1 ILE 7 34.618 19.774 12.893 1.00 0.00 ATOM 44 CG2 ILE 7 36.960 20.398 13.689 1.00 0.00 ATOM 45 CD1 ILE 7 34.969 18.315 12.451 1.00 0.00 ATOM 46 O ILE 7 36.818 23.574 14.289 1.00 0.00 ATOM 47 C ILE 7 36.441 23.195 13.161 1.00 0.00 ATOM 48 N ASP 8 37.022 23.665 12.037 1.00 0.00 ATOM 49 CA ASP 8 38.115 24.656 11.973 1.00 0.00 ATOM 50 CB ASP 8 38.581 24.900 10.537 1.00 0.00 ATOM 51 CG ASP 8 39.310 23.707 9.950 1.00 0.00 ATOM 52 OD1 ASP 8 39.672 22.794 10.721 1.00 0.00 ATOM 53 OD2 ASP 8 39.517 23.683 8.717 1.00 0.00 ATOM 54 O ASP 8 38.572 26.699 13.146 1.00 0.00 ATOM 55 C ASP 8 37.717 25.958 12.659 1.00 0.00 ATOM 56 N MET 9 36.418 26.236 12.696 1.00 0.00 ATOM 57 CA MET 9 35.916 27.462 13.332 1.00 0.00 ATOM 58 CB MET 9 34.727 27.932 12.539 1.00 0.00 ATOM 59 CG MET 9 35.034 28.452 11.150 1.00 0.00 ATOM 60 SD MET 9 33.535 28.473 10.127 1.00 0.00 ATOM 61 CE MET 9 32.651 29.891 10.756 1.00 0.00 ATOM 62 O MET 9 35.331 28.232 15.516 1.00 0.00 ATOM 63 C MET 9 35.555 27.266 14.785 1.00 0.00 ATOM 64 N GLY 10 35.501 26.009 15.215 1.00 0.00 ATOM 65 CA GLY 10 35.165 25.697 16.600 1.00 0.00 ATOM 66 O GLY 10 33.195 25.280 17.903 1.00 0.00 ATOM 67 C GLY 10 33.701 25.309 16.782 1.00 0.00 ATOM 68 N ARG 11 33.025 25.010 15.676 1.00 0.00 ATOM 69 CA ARG 11 31.611 24.620 15.731 1.00 0.00 ATOM 70 CB ARG 11 31.079 24.381 14.314 1.00 0.00 ATOM 71 CG ARG 11 29.613 23.891 14.392 1.00 0.00 ATOM 72 CD ARG 11 29.165 23.392 13.037 1.00 0.00 ATOM 73 NE ARG 11 29.540 21.979 12.856 1.00 0.00 ATOM 74 CZ ARG 11 29.047 21.274 11.820 1.00 0.00 ATOM 75 NH1 ARG 11 28.257 21.905 10.934 1.00 0.00 ATOM 76 NH2 ARG 11 29.299 19.973 11.708 1.00 0.00 ATOM 77 O ARG 11 32.534 22.409 15.747 1.00 0.00 ATOM 78 C ARG 11 31.560 23.122 15.989 1.00 0.00 ATOM 79 N ILE 12 30.421 22.644 16.482 1.00 0.00 ATOM 80 CA ILE 12 30.258 21.222 16.766 1.00 0.00 ATOM 81 CB ILE 12 30.302 21.025 18.242 1.00 0.00 ATOM 82 CG1 ILE 12 28.949 21.384 18.780 1.00 0.00 ATOM 83 CG2 ILE 12 31.355 21.937 18.870 1.00 0.00 ATOM 84 CD1 ILE 12 28.668 20.661 20.074 1.00 0.00 ATOM 85 O ILE 12 29.035 19.327 15.897 1.00 0.00 ATOM 86 C ILE 12 28.993 20.515 16.216 1.00 0.00 ATOM 87 N LEU 13 27.787 21.209 16.107 1.00 0.00 ATOM 88 CA LEU 13 26.546 20.641 15.591 1.00 0.00 ATOM 89 CB LEU 13 26.767 20.164 14.148 1.00 0.00 ATOM 90 CG LEU 13 25.524 19.635 13.440 1.00 0.00 ATOM 91 CD1 LEU 13 25.663 19.706 11.940 1.00 0.00 ATOM 92 CD2 LEU 13 25.241 18.218 13.892 1.00 0.00 ATOM 93 O LEU 13 26.669 18.538 16.741 1.00 0.00 ATOM 94 C LEU 13 26.035 19.579 16.558 1.00 0.00 ATOM 95 N LEU 14 24.887 19.841 17.175 1.00 0.00 ATOM 96 CA LEU 14 24.300 18.892 18.122 1.00 0.00 ATOM 97 CB LEU 14 24.288 19.515 19.511 1.00 0.00 ATOM 98 CG LEU 14 25.668 19.822 20.095 1.00 0.00 ATOM 99 CD1 LEU 14 25.508 20.617 21.381 1.00 0.00 ATOM 100 CD2 LEU 14 26.424 18.527 20.350 1.00 0.00 ATOM 101 O LEU 14 22.218 19.326 17.055 1.00 0.00 ATOM 102 C LEU 14 22.870 18.589 17.796 1.00 0.00 ATOM 103 N ASP 15 22.362 17.492 18.349 1.00 0.00 ATOM 104 CA ASP 15 20.980 17.094 18.108 1.00 0.00 ATOM 105 CB ASP 15 20.925 15.630 17.643 1.00 0.00 ATOM 106 CG ASP 15 19.535 15.169 17.247 1.00 0.00 ATOM 107 OD1 ASP 15 18.579 15.537 17.936 1.00 0.00 ATOM 108 OD2 ASP 15 19.417 14.398 16.263 1.00 0.00 ATOM 109 O ASP 15 20.664 16.612 20.437 1.00 0.00 ATOM 110 C ASP 15 20.237 17.190 19.436 1.00 0.00 ATOM 111 N LEU 16 19.126 17.919 19.444 1.00 0.00 ATOM 112 CA LEU 16 18.332 18.079 20.661 1.00 0.00 ATOM 113 CB LEU 16 18.646 19.425 21.334 1.00 0.00 ATOM 114 CG LEU 16 20.005 19.810 21.940 1.00 0.00 ATOM 115 CD1 LEU 16 20.324 18.946 23.163 1.00 0.00 ATOM 116 CD2 LEU 16 21.176 19.738 20.972 1.00 0.00 ATOM 117 O LEU 16 16.288 17.958 19.420 1.00 0.00 ATOM 118 C LEU 16 16.935 17.552 20.387 1.00 0.00 ATOM 119 N SER 17 16.467 16.644 21.239 1.00 0.00 ATOM 120 CA SER 17 15.137 16.070 21.076 1.00 0.00 ATOM 121 CB SER 17 14.884 15.010 22.116 1.00 0.00 ATOM 122 OG SER 17 14.825 15.554 23.428 1.00 0.00 ATOM 123 O SER 17 14.468 18.325 21.575 1.00 0.00 ATOM 124 C SER 17 14.140 17.233 21.110 1.00 0.00 ATOM 125 N ASN 18 12.928 16.994 20.618 1.00 0.00 ATOM 126 CA ASN 18 11.901 18.028 20.604 1.00 0.00 ATOM 127 CB ASN 18 10.454 17.125 20.571 1.00 0.00 ATOM 128 CG ASN 18 10.475 15.762 19.910 1.00 0.00 ATOM 129 ND2 ASN 18 10.883 15.723 18.651 1.00 0.00 ATOM 130 OD1 ASN 18 10.101 14.751 20.524 1.00 0.00 ATOM 131 O ASN 18 11.435 19.818 22.131 1.00 0.00 ATOM 132 C ASN 18 11.580 18.605 21.978 1.00 0.00 ATOM 133 N GLU 19 11.471 17.735 22.977 1.00 0.00 ATOM 134 CA GLU 19 11.170 18.175 24.328 1.00 0.00 ATOM 135 CB GLU 19 10.864 16.982 25.216 1.00 0.00 ATOM 136 CG GLU 19 9.517 16.335 24.893 1.00 0.00 ATOM 137 CD GLU 19 8.347 17.322 24.968 1.00 0.00 ATOM 138 OE1 GLU 19 8.273 18.111 25.931 1.00 0.00 ATOM 139 OE2 GLU 19 7.490 17.314 24.059 1.00 0.00 ATOM 140 O GLU 19 12.032 20.011 25.612 1.00 0.00 ATOM 141 C GLU 19 12.291 19.030 24.912 1.00 0.00 ATOM 142 N VAL 20 13.534 18.659 24.623 1.00 0.00 ATOM 143 CA VAL 20 14.662 19.398 25.122 1.00 0.00 ATOM 144 CB VAL 20 15.996 18.695 24.888 1.00 0.00 ATOM 145 CG1 VAL 20 17.129 19.536 25.442 1.00 0.00 ATOM 146 CG2 VAL 20 15.973 17.332 25.561 1.00 0.00 ATOM 147 O VAL 20 14.950 21.774 25.295 1.00 0.00 ATOM 148 C VAL 20 14.670 20.819 24.568 1.00 0.00 ATOM 149 N ILE 21 14.361 20.958 23.283 1.00 0.00 ATOM 150 CA ILE 21 14.334 22.278 22.644 1.00 0.00 ATOM 151 CB ILE 21 14.113 22.174 21.100 1.00 0.00 ATOM 152 CG1 ILE 21 14.565 23.468 20.416 1.00 0.00 ATOM 153 CG2 ILE 21 12.649 21.883 20.768 1.00 0.00 ATOM 154 CD1 ILE 21 14.489 23.406 18.892 1.00 0.00 ATOM 155 O ILE 21 13.564 24.377 23.515 1.00 0.00 ATOM 156 C ILE 21 13.304 23.193 23.299 1.00 0.00 ATOM 157 N LYS 22 12.136 22.641 23.615 1.00 0.00 ATOM 158 CA LYS 22 11.044 23.435 24.266 1.00 0.00 ATOM 159 CB LYS 22 9.811 22.565 24.516 1.00 0.00 ATOM 160 CG LYS 22 9.047 22.192 23.257 1.00 0.00 ATOM 161 CD LYS 22 7.837 21.332 23.578 1.00 0.00 ATOM 162 CE LYS 22 7.086 20.939 22.315 1.00 0.00 ATOM 163 NZ LYS 22 5.916 20.067 22.613 1.00 0.00 ATOM 164 O LYS 22 11.392 25.165 25.891 1.00 0.00 ATOM 165 C LYS 22 11.558 23.982 25.592 1.00 0.00 ATOM 166 N GLN 23 12.185 23.119 26.386 1.00 0.00 ATOM 167 CA GLN 23 12.721 23.533 27.677 1.00 0.00 ATOM 168 CB GLN 23 13.357 22.356 28.420 1.00 0.00 ATOM 169 CG GLN 23 12.358 21.320 28.911 1.00 0.00 ATOM 170 CD GLN 23 13.029 20.115 29.537 1.00 0.00 ATOM 171 OE1 GLN 23 14.256 20.004 29.535 1.00 0.00 ATOM 172 NE2 GLN 23 12.227 19.209 30.083 1.00 0.00 ATOM 173 O GLN 23 13.879 25.544 28.287 1.00 0.00 ATOM 174 C GLN 23 13.811 24.588 27.514 1.00 0.00 ATOM 175 N LEU 24 14.660 24.413 26.506 1.00 0.00 ATOM 176 CA LEU 24 15.737 25.360 26.255 1.00 0.00 ATOM 177 CB LEU 24 16.674 24.737 25.125 1.00 0.00 ATOM 178 CG LEU 24 17.774 25.648 24.554 1.00 0.00 ATOM 179 CD1 LEU 24 18.692 26.117 25.677 1.00 0.00 ATOM 180 CD2 LEU 24 18.565 24.899 23.476 1.00 0.00 ATOM 181 O LEU 24 15.795 27.744 26.303 1.00 0.00 ATOM 182 C LEU 24 15.244 26.729 25.872 1.00 0.00 ATOM 183 N ASP 25 14.197 26.771 25.054 1.00 0.00 ATOM 184 CA ASP 25 13.631 28.041 24.615 1.00 0.00 ATOM 185 CB ASP 25 12.487 27.781 23.643 1.00 0.00 ATOM 186 CG ASP 25 12.954 27.351 22.280 1.00 0.00 ATOM 187 OD1 ASP 25 14.149 27.504 21.942 1.00 0.00 ATOM 188 OD2 ASP 25 12.094 26.903 21.516 1.00 0.00 ATOM 189 O ASP 25 13.349 30.040 25.910 1.00 0.00 ATOM 190 C ASP 25 13.124 28.834 25.816 1.00 0.00 ATOM 191 N ASP 26 12.443 28.153 26.732 1.00 0.00 ATOM 192 CA ASP 26 11.912 28.810 27.927 1.00 0.00 ATOM 193 CB ASP 26 11.211 27.778 28.812 1.00 0.00 ATOM 194 CG ASP 26 9.855 27.372 28.270 1.00 0.00 ATOM 195 OD1 ASP 26 9.357 28.047 27.344 1.00 0.00 ATOM 196 OD2 ASP 26 9.289 26.377 28.772 1.00 0.00 ATOM 197 O ASP 26 12.988 30.578 29.131 1.00 0.00 ATOM 198 C ASP 26 13.034 29.405 28.761 1.00 0.00 ATOM 199 N LEU 27 14.045 28.594 29.058 1.00 0.00 ATOM 200 CA LEU 27 15.177 29.057 29.851 1.00 0.00 ATOM 201 CB LEU 27 16.136 27.890 30.153 1.00 0.00 ATOM 202 CG LEU 27 17.369 28.244 30.971 1.00 0.00 ATOM 203 CD1 LEU 27 17.024 28.842 32.306 1.00 0.00 ATOM 204 CD2 LEU 27 18.161 27.044 31.457 1.00 0.00 ATOM 205 O LEU 27 16.252 31.202 29.813 1.00 0.00 ATOM 206 C LEU 27 15.895 30.217 29.166 1.00 0.00 ATOM 207 N GLU 28 16.104 30.096 27.860 1.00 0.00 ATOM 208 CA GLU 28 16.759 31.120 27.137 1.00 0.00 ATOM 209 CB GLU 28 16.978 30.834 25.664 1.00 0.00 ATOM 210 CG GLU 28 15.828 31.145 24.749 1.00 0.00 ATOM 211 CD GLU 28 16.214 30.904 23.301 1.00 0.00 ATOM 212 OE1 GLU 28 17.061 31.664 22.782 1.00 0.00 ATOM 213 OE2 GLU 28 15.695 29.944 22.701 1.00 0.00 ATOM 214 O GLU 28 16.536 33.502 27.324 1.00 0.00 ATOM 215 C GLU 28 15.969 32.425 27.135 1.00 0.00 ATOM 216 N VAL 29 14.661 32.328 26.921 1.00 0.00 ATOM 217 CA VAL 29 13.808 33.510 26.902 1.00 0.00 ATOM 218 CB VAL 29 12.350 33.150 26.560 1.00 0.00 ATOM 219 CG1 VAL 29 11.443 34.354 26.758 1.00 0.00 ATOM 220 CG2 VAL 29 12.237 32.697 25.112 1.00 0.00 ATOM 221 O VAL 29 13.891 35.454 28.305 1.00 0.00 ATOM 222 C VAL 29 13.845 34.225 28.248 1.00 0.00 ATOM 223 N GLN 30 13.824 33.454 29.330 1.00 0.00 ATOM 224 CA GLN 30 13.859 34.036 30.714 1.00 0.00 ATOM 225 CB GLN 30 13.480 32.881 31.699 1.00 0.00 ATOM 226 CG GLN 30 12.073 32.364 31.527 1.00 0.00 ATOM 227 CD GLN 30 11.057 33.485 31.423 1.00 0.00 ATOM 228 OE1 GLN 30 10.946 34.323 32.327 1.00 0.00 ATOM 229 NE2 GLN 30 10.317 33.519 30.313 1.00 0.00 ATOM 230 O GLN 30 15.246 35.625 31.859 1.00 0.00 ATOM 231 C GLN 30 15.195 34.674 31.078 1.00 0.00 ATOM 232 N ARG 31 16.278 34.149 30.511 1.00 0.00 ATOM 233 CA ARG 31 17.608 34.682 30.785 1.00 0.00 ATOM 234 CB ARG 31 18.411 33.451 31.425 1.00 0.00 ATOM 235 CG ARG 31 17.921 33.024 32.805 1.00 0.00 ATOM 236 CD ARG 31 18.582 31.737 33.287 1.00 0.00 ATOM 237 NE ARG 31 18.225 31.432 34.672 1.00 0.00 ATOM 238 CZ ARG 31 18.570 30.315 35.306 1.00 0.00 ATOM 239 NH1 ARG 31 19.281 29.386 34.680 1.00 0.00 ATOM 240 NH2 ARG 31 18.206 30.126 36.566 1.00 0.00 ATOM 241 O ARG 31 19.180 36.213 29.815 1.00 0.00 ATOM 242 C ARG 31 18.067 35.692 29.738 1.00 0.00 ATOM 243 N ASN 32 17.208 35.968 28.762 1.00 0.00 ATOM 244 CA ASN 32 17.540 36.929 27.697 1.00 0.00 ATOM 245 CB ASN 32 17.922 38.295 28.266 1.00 0.00 ATOM 246 CG ASN 32 16.745 39.010 28.902 1.00 0.00 ATOM 247 ND2 ASN 32 17.034 39.902 29.843 1.00 0.00 ATOM 248 OD1 ASN 32 15.592 38.763 28.549 1.00 0.00 ATOM 249 O ASN 32 19.639 37.221 26.521 1.00 0.00 ATOM 250 C ASN 32 18.769 36.427 26.881 1.00 0.00 ATOM 251 N LEU 33 18.819 35.128 26.604 1.00 0.00 ATOM 252 CA LEU 33 19.926 34.560 25.843 1.00 0.00 ATOM 253 CB LEU 33 20.708 33.541 26.666 1.00 0.00 ATOM 254 CG LEU 33 21.313 34.016 27.953 1.00 0.00 ATOM 255 CD1 LEU 33 21.784 32.827 28.793 1.00 0.00 ATOM 256 CD2 LEU 33 22.472 34.977 27.695 1.00 0.00 ATOM 257 O LEU 33 18.377 33.310 24.499 1.00 0.00 ATOM 258 C LEU 33 19.463 33.877 24.559 1.00 0.00 ATOM 259 N PRO 34 20.322 33.885 23.541 1.00 0.00 ATOM 260 CA PRO 34 20.100 33.013 22.372 1.00 0.00 ATOM 261 CB PRO 34 21.188 33.408 21.426 1.00 0.00 ATOM 262 CG PRO 34 22.337 33.838 22.324 1.00 0.00 ATOM 263 CD PRO 34 21.625 34.633 23.445 1.00 0.00 ATOM 264 O PRO 34 20.903 31.311 23.860 1.00 0.00 ATOM 265 C PRO 34 20.302 31.569 22.816 1.00 0.00 ATOM 266 N ARG 35 19.802 30.627 22.021 1.00 0.00 ATOM 267 CA ARG 35 19.939 29.190 22.347 1.00 0.00 ATOM 268 CB ARG 35 19.375 28.512 20.843 1.00 0.00 ATOM 269 CG ARG 35 18.573 27.204 20.822 1.00 0.00 ATOM 270 CD ARG 35 17.971 26.859 19.458 1.00 0.00 ATOM 271 NE ARG 35 18.992 26.768 18.420 1.00 0.00 ATOM 272 CZ ARG 35 18.748 26.618 17.109 1.00 0.00 ATOM 273 NH1 ARG 35 17.491 26.517 16.617 1.00 0.00 ATOM 274 NH2 ARG 35 19.775 26.558 16.262 1.00 0.00 ATOM 275 O ARG 35 21.848 28.082 23.307 1.00 0.00 ATOM 276 C ARG 35 21.432 28.840 22.430 1.00 0.00 ATOM 277 N ALA 36 22.225 29.392 21.517 1.00 0.00 ATOM 278 CA ALA 36 23.659 29.129 21.506 1.00 0.00 ATOM 279 CB ALA 36 24.372 29.761 20.375 1.00 0.00 ATOM 280 O ALA 36 25.103 28.788 23.391 1.00 0.00 ATOM 281 C ALA 36 24.373 29.568 22.779 1.00 0.00 ATOM 282 N ASP 37 24.159 30.819 23.179 1.00 0.00 ATOM 283 CA ASP 37 24.777 31.324 24.358 1.00 0.00 ATOM 284 CB ASP 37 24.509 32.805 24.531 1.00 0.00 ATOM 285 CG ASP 37 25.097 33.639 23.392 1.00 0.00 ATOM 286 OD1 ASP 37 25.974 33.138 22.654 1.00 0.00 ATOM 287 OD2 ASP 37 24.689 34.811 23.239 1.00 0.00 ATOM 288 O ASP 37 25.077 30.327 26.519 1.00 0.00 ATOM 289 C ASP 37 24.292 30.603 25.611 1.00 0.00 ATOM 290 N LEU 38 22.998 30.300 25.659 1.00 0.00 ATOM 291 CA LEU 38 22.433 29.614 26.803 1.00 0.00 ATOM 292 CB LEU 38 20.892 29.588 26.697 1.00 0.00 ATOM 293 CG LEU 38 20.060 29.091 27.889 1.00 0.00 ATOM 294 CD1 LEU 38 20.166 27.584 28.035 1.00 0.00 ATOM 295 CD2 LEU 38 20.523 29.796 29.149 1.00 0.00 ATOM 296 O LEU 38 23.406 27.815 28.058 1.00 0.00 ATOM 297 C LEU 38 23.043 28.224 26.954 1.00 0.00 ATOM 298 N LEU 39 23.158 27.502 25.844 1.00 0.00 ATOM 299 CA LEU 39 23.731 26.160 25.870 1.00 0.00 ATOM 300 CB LEU 39 23.471 25.443 24.554 1.00 0.00 ATOM 301 CG LEU 39 24.049 24.028 24.434 1.00 0.00 ATOM 302 CD1 LEU 39 23.424 23.130 25.488 1.00 0.00 ATOM 303 CD2 LEU 39 23.780 23.477 23.031 1.00 0.00 ATOM 304 O LEU 39 25.642 25.351 27.088 1.00 0.00 ATOM 305 C LEU 39 25.198 26.206 26.320 1.00 0.00 ATOM 306 N ARG 40 25.939 27.200 25.841 1.00 0.00 ATOM 307 CA ARG 40 27.344 27.339 26.205 1.00 0.00 ATOM 308 CB ARG 40 27.979 28.515 25.507 1.00 0.00 ATOM 309 CG ARG 40 28.173 28.317 24.089 1.00 0.00 ATOM 310 CD ARG 40 28.881 29.509 23.461 1.00 0.00 ATOM 311 NE ARG 40 28.899 29.337 22.060 1.00 0.00 ATOM 312 CZ ARG 40 28.156 30.004 21.146 1.00 0.00 ATOM 313 NH1 ARG 40 27.353 31.031 21.411 1.00 0.00 ATOM 314 NH2 ARG 40 28.278 29.626 19.919 1.00 0.00 ATOM 315 O ARG 40 28.217 26.876 28.391 1.00 0.00 ATOM 316 C ARG 40 27.404 27.511 27.720 1.00 0.00 ATOM 317 N GLU 41 26.541 28.369 28.254 1.00 0.00 ATOM 318 CA GLU 41 26.502 28.618 29.713 1.00 0.00 ATOM 319 CB GLU 41 25.570 29.849 29.985 1.00 0.00 ATOM 320 CG GLU 41 25.286 30.144 31.453 1.00 0.00 ATOM 321 CD GLU 41 24.446 31.395 31.678 1.00 0.00 ATOM 322 OE1 GLU 41 24.233 32.173 30.721 1.00 0.00 ATOM 323 OE2 GLU 41 23.993 31.607 32.825 1.00 0.00 ATOM 324 O GLU 41 26.701 27.077 31.545 1.00 0.00 ATOM 325 C GLU 41 26.118 27.363 30.497 1.00 0.00 ATOM 326 N ALA 42 25.141 26.619 29.989 1.00 0.00 ATOM 327 CA ALA 42 24.695 25.400 30.654 1.00 0.00 ATOM 328 CB ALA 42 23.512 24.844 29.876 1.00 0.00 ATOM 329 O ALA 42 26.045 23.709 31.684 1.00 0.00 ATOM 330 C ALA 42 25.813 24.363 30.668 1.00 0.00 ATOM 331 N VAL 43 26.545 24.265 29.564 1.00 0.00 ATOM 332 CA VAL 43 27.700 23.357 29.491 1.00 0.00 ATOM 333 CB VAL 43 28.272 23.255 28.031 1.00 0.00 ATOM 334 CG1 VAL 43 29.555 22.407 27.995 1.00 0.00 ATOM 335 CG2 VAL 43 27.233 22.670 27.124 1.00 0.00 ATOM 336 O VAL 43 29.416 22.958 31.118 1.00 0.00 ATOM 337 C VAL 43 28.816 23.789 30.443 1.00 0.00 ATOM 338 N ASP 44 29.084 25.078 30.506 1.00 0.00 ATOM 339 CA ASP 44 30.077 25.580 31.449 1.00 0.00 ATOM 340 CB ASP 44 30.197 27.097 31.279 1.00 0.00 ATOM 341 CG ASP 44 30.819 27.488 29.955 1.00 0.00 ATOM 342 OD1 ASP 44 31.376 26.600 29.274 1.00 0.00 ATOM 343 OD2 ASP 44 30.756 28.684 29.597 1.00 0.00 ATOM 344 O ASP 44 30.586 24.862 33.681 1.00 0.00 ATOM 345 C ASP 44 29.721 25.253 32.896 1.00 0.00 ATOM 346 N GLN 45 28.449 25.412 33.245 1.00 0.00 ATOM 347 CA GLN 45 27.966 25.122 34.648 1.00 0.00 ATOM 348 CB GLN 45 26.495 25.426 34.773 1.00 0.00 ATOM 349 CG GLN 45 25.963 25.201 36.181 1.00 0.00 ATOM 350 CD GLN 45 26.667 26.061 37.215 1.00 0.00 ATOM 351 OE1 GLN 45 26.575 27.288 37.184 1.00 0.00 ATOM 352 NE2 GLN 45 27.379 25.420 38.135 1.00 0.00 ATOM 353 O GLN 45 28.681 23.330 36.066 1.00 0.00 ATOM 354 C GLN 45 28.176 23.654 34.993 1.00 0.00 ATOM 355 N TYR 46 27.783 22.771 34.077 1.00 0.00 ATOM 356 CA TYR 46 27.942 21.335 34.296 1.00 0.00 ATOM 357 CB TYR 46 27.077 20.624 33.216 1.00 0.00 ATOM 358 CG TYR 46 27.163 19.117 33.322 1.00 0.00 ATOM 359 CD1 TYR 46 26.502 18.416 34.286 1.00 0.00 ATOM 360 CD2 TYR 46 28.016 18.427 32.525 1.00 0.00 ATOM 361 CE1 TYR 46 26.631 17.013 34.375 1.00 0.00 ATOM 362 CE2 TYR 46 28.153 17.076 32.598 1.00 0.00 ATOM 363 CZ TYR 46 27.462 16.359 33.519 1.00 0.00 ATOM 364 OH TYR 46 27.623 15.000 33.569 1.00 0.00 ATOM 365 O TYR 46 29.799 20.159 35.272 1.00 0.00 ATOM 366 C TYR 46 29.426 20.978 34.431 1.00 0.00 ATOM 367 N LEU 47 30.265 21.592 33.603 1.00 0.00 ATOM 368 CA LEU 47 31.698 21.328 33.646 1.00 0.00 ATOM 369 CB LEU 47 32.374 22.060 32.476 1.00 0.00 ATOM 370 CG LEU 47 31.886 21.646 31.082 1.00 0.00 ATOM 371 CD1 LEU 47 32.677 22.398 30.023 1.00 0.00 ATOM 372 CD2 LEU 47 32.049 20.141 30.905 1.00 0.00 ATOM 373 O LEU 47 33.436 21.225 35.315 1.00 0.00 ATOM 374 C LEU 47 32.401 21.770 34.945 1.00 0.00 ATOM 375 N ILE 48 31.845 22.757 35.621 1.00 0.00 ATOM 376 CA ILE 48 32.537 23.346 36.775 1.00 0.00 ATOM 377 CB ILE 48 32.413 24.882 36.785 1.00 0.00 ATOM 378 CG1 ILE 48 30.947 25.294 36.941 1.00 0.00 ATOM 379 CG2 ILE 48 32.943 25.469 35.487 1.00 0.00 ATOM 380 CD1 ILE 48 30.753 26.775 37.181 1.00 0.00 ATOM 381 O ILE 48 32.627 23.040 39.155 1.00 0.00 ATOM 382 C ILE 48 31.998 22.858 38.115 1.00 0.00 ATOM 383 N ASN 49 30.762 22.498 38.102 1.00 0.00 ATOM 384 CA ASN 49 30.156 21.920 39.297 1.00 0.00 ATOM 385 CB ASN 49 28.655 22.236 39.323 1.00 0.00 ATOM 386 CG ASN 49 27.953 21.690 40.564 1.00 0.00 ATOM 387 ND2 ASN 49 26.623 21.842 40.595 1.00 0.00 ATOM 388 OD1 ASN 49 28.595 21.150 41.482 1.00 0.00 ATOM 389 O ASN 49 29.652 19.661 38.666 1.00 0.00 ATOM 390 C ASN 49 30.355 20.409 39.347 1.00 0.00 ATOM 391 N GLN 50 31.311 19.962 40.155 1.00 0.00 ATOM 392 CA GLN 50 31.609 18.486 40.295 1.00 0.00 ATOM 393 CB GLN 50 33.208 18.343 40.319 1.00 0.00 ATOM 394 CG GLN 50 33.858 18.676 38.958 1.00 0.00 ATOM 395 CD GLN 50 33.479 17.631 37.900 1.00 0.00 ATOM 396 OE1 GLN 50 33.480 16.401 38.148 1.00 0.00 ATOM 397 NE2 GLN 50 33.092 18.126 36.734 1.00 0.00 ATOM 398 O GLN 50 30.655 16.565 41.424 1.00 0.00 ATOM 399 C GLN 50 30.638 17.799 41.278 1.00 0.00 ATOM 400 N SER 51 29.817 18.597 41.972 1.00 0.00 ATOM 401 CA SER 51 28.742 18.048 42.778 1.00 0.00 ATOM 402 CB SER 51 27.784 17.185 41.915 1.00 0.00 ATOM 403 OG SER 51 27.130 17.932 40.888 1.00 0.00 ATOM 404 O SER 51 28.882 18.066 45.161 1.00 0.00 ATOM 405 C SER 51 29.102 17.437 44.127 1.00 0.00 ATOM 406 N GLN 52 29.492 15.965 44.566 1.00 0.00 ATOM 407 CA GLN 52 29.723 15.321 45.850 1.00 0.00 ATOM 408 CB GLN 52 29.342 13.801 45.346 1.00 0.00 ATOM 409 CG GLN 52 27.828 13.666 45.159 1.00 0.00 ATOM 410 CD GLN 52 27.336 12.262 44.960 1.00 0.00 ATOM 411 OE1 GLN 52 28.051 11.393 44.464 1.00 0.00 ATOM 412 NE2 GLN 52 26.087 12.034 45.333 1.00 0.00 ATOM 413 O GLN 52 31.706 16.381 46.685 1.00 0.00 ATOM 414 C GLN 52 31.226 15.410 46.100 1.00 0.00 ATOM 415 N THR 53 31.963 14.399 45.655 1.00 0.00 ATOM 416 CA THR 53 33.398 14.382 45.836 1.00 0.00 ATOM 417 CB THR 53 33.990 13.064 45.342 1.00 0.00 ATOM 418 CG2 THR 53 33.405 11.888 46.111 1.00 0.00 ATOM 419 OG1 THR 53 33.705 12.911 43.948 1.00 0.00 ATOM 420 O THR 53 35.178 15.959 45.517 1.00 0.00 ATOM 421 C THR 53 34.091 15.537 45.122 1.00 0.00 ATOM 422 N ALA 54 33.459 16.048 44.069 1.00 0.00 ATOM 423 CA ALA 54 34.030 17.165 43.304 1.00 0.00 ATOM 424 CB ALA 54 34.071 16.775 41.812 1.00 0.00 ATOM 425 O ALA 54 33.890 19.552 43.110 1.00 0.00 ATOM 426 C ALA 54 33.536 18.545 43.726 1.00 0.00 ATOM 427 N ARG 55 32.721 18.590 44.775 1.00 0.00 ATOM 428 CA ARG 55 32.181 19.871 45.277 1.00 0.00 ATOM 429 CB ARG 55 31.100 19.530 46.356 1.00 0.00 ATOM 430 CG ARG 55 30.561 20.738 47.117 1.00 0.00 ATOM 431 CD ARG 55 29.675 21.655 46.317 1.00 0.00 ATOM 432 NE ARG 55 28.287 21.200 46.313 1.00 0.00 ATOM 433 CZ ARG 55 27.469 21.063 45.275 1.00 0.00 ATOM 434 NH1 ARG 55 27.905 21.167 44.039 1.00 0.00 ATOM 435 NH2 ARG 55 26.201 20.770 45.485 1.00 0.00 ATOM 436 O ARG 55 33.184 22.005 45.723 1.00 0.00 ATOM 437 C ARG 55 33.310 20.779 45.752 1.00 0.00 ATOM 438 N THR 56 34.412 20.178 46.191 1.00 0.00 ATOM 439 CA THR 56 35.563 20.951 46.670 1.00 0.00 ATOM 440 CB THR 56 36.552 20.107 47.487 1.00 0.00 ATOM 441 CG2 THR 56 35.910 19.609 48.777 1.00 0.00 ATOM 442 OG1 THR 56 36.938 18.990 46.680 1.00 0.00 ATOM 443 O THR 56 37.113 22.579 45.851 1.00 0.00 ATOM 444 C THR 56 36.321 21.677 45.576 1.00 0.00 ATOM 445 N SER 57 36.079 21.286 44.329 1.00 0.00 ATOM 446 CA SER 57 36.748 21.914 43.196 1.00 0.00 ATOM 447 CB SER 57 36.912 20.977 42.024 1.00 0.00 ATOM 448 OG SER 57 35.657 20.645 41.454 1.00 0.00 ATOM 449 O SER 57 36.477 23.916 41.918 1.00 0.00 ATOM 450 C SER 57 35.975 23.159 42.749 1.00 0.00 ATOM 451 N VAL 58 34.750 23.358 43.246 1.00 0.00 ATOM 452 CA VAL 58 33.967 24.505 42.807 1.00 0.00 ATOM 453 CB VAL 58 32.451 24.213 42.895 1.00 0.00 ATOM 454 CG1 VAL 58 31.649 25.439 42.462 1.00 0.00 ATOM 455 CG2 VAL 58 32.110 23.017 42.022 1.00 0.00 ATOM 456 O VAL 58 34.065 25.657 44.924 1.00 0.00 ATOM 457 C VAL 58 34.214 25.723 43.699 1.00 0.00 ATOM 458 N PRO 59 34.595 26.837 43.082 1.00 0.00 ATOM 459 CA PRO 59 34.850 28.064 43.824 1.00 0.00 ATOM 460 CB PRO 59 35.922 28.784 43.050 1.00 0.00 ATOM 461 CG PRO 59 35.923 28.169 41.700 1.00 0.00 ATOM 462 CD PRO 59 35.502 26.748 41.892 1.00 0.00 ATOM 463 O PRO 59 33.373 29.629 44.878 1.00 0.00 ATOM 464 C PRO 59 33.662 29.010 43.851 1.00 0.00 ATOM 465 N GLY 60 32.968 29.124 42.724 1.00 0.00 ATOM 466 CA GLY 60 31.806 30.001 42.634 1.00 0.00 ATOM 467 O GLY 60 29.983 30.521 44.094 1.00 0.00 ATOM 468 C GLY 60 30.708 29.651 43.612 1.00 0.00 ATOM 469 N ILE 61 30.537 28.327 43.935 1.00 0.00 ATOM 470 CA ILE 61 29.532 27.895 44.886 1.00 0.00 ATOM 471 CB ILE 61 29.477 26.397 45.066 1.00 0.00 ATOM 472 CG1 ILE 61 28.955 25.747 43.776 1.00 0.00 ATOM 473 CG2 ILE 61 28.557 26.028 46.227 1.00 0.00 ATOM 474 CD1 ILE 61 28.980 24.230 43.815 1.00 0.00 ATOM 475 O ILE 61 28.882 29.021 46.894 1.00 0.00 ATOM 476 C ILE 61 29.805 28.489 46.246 1.00 0.00 ATOM 477 N TRP 62 31.029 28.417 46.765 1.00 0.00 ATOM 478 CA TRP 62 31.366 29.002 48.032 1.00 0.00 ATOM 479 CB TRP 62 32.684 28.533 48.640 1.00 0.00 ATOM 480 CG TRP 62 32.839 27.038 48.777 1.00 0.00 ATOM 481 CD1 TRP 62 34.048 26.399 48.793 1.00 0.00 ATOM 482 CD2 TRP 62 31.840 26.026 48.907 1.00 0.00 ATOM 483 CE2 TRP 62 32.525 24.785 49.001 1.00 0.00 ATOM 484 CE3 TRP 62 30.448 25.924 48.970 1.00 0.00 ATOM 485 NE1 TRP 62 33.866 25.037 48.929 1.00 0.00 ATOM 486 CZ2 TRP 62 31.845 23.591 49.142 1.00 0.00 ATOM 487 CZ3 TRP 62 29.766 24.732 49.108 1.00 0.00 ATOM 488 CH2 TRP 62 30.486 23.546 49.198 1.00 0.00 ATOM 489 O TRP 62 30.794 31.132 48.987 1.00 0.00 ATOM 490 C TRP 62 31.219 30.523 47.994 1.00 0.00 ATOM 491 N GLN 63 31.563 31.105 46.838 1.00 0.00 ATOM 492 CA GLN 63 31.409 32.549 46.668 1.00 0.00 ATOM 493 CB GLN 63 31.957 33.105 45.348 1.00 0.00 ATOM 494 CG GLN 63 32.123 34.622 45.322 1.00 0.00 ATOM 495 CD GLN 63 33.051 35.080 46.415 1.00 0.00 ATOM 496 OE1 GLN 63 34.155 34.585 46.602 1.00 0.00 ATOM 497 NE2 GLN 63 32.562 36.046 47.159 1.00 0.00 ATOM 498 O GLN 63 29.706 33.992 47.549 1.00 0.00 ATOM 499 C GLN 63 29.963 32.976 46.902 1.00 0.00 ATOM 500 N GLY 64 29.021 32.199 46.375 1.00 0.00 ATOM 501 CA GLY 64 27.600 32.511 46.538 1.00 0.00 ATOM 502 O GLY 64 25.772 32.203 48.071 1.00 0.00 ATOM 503 C GLY 64 26.986 32.107 47.884 1.00 0.00 ATOM 504 N CYS 65 27.825 31.660 48.812 1.00 0.00 ATOM 505 CA CYS 65 27.348 31.251 50.129 1.00 0.00 ATOM 506 CB CYS 65 28.352 30.347 50.826 1.00 0.00 ATOM 507 SG CYS 65 28.708 28.860 49.856 1.00 0.00 ATOM 508 O CYS 65 27.969 33.387 51.040 1.00 0.00 ATOM 509 C CYS 65 27.163 32.454 51.032 1.00 0.00 ATOM 510 N GLU 66 26.074 32.322 51.564 1.00 0.00 ATOM 511 CA GLU 66 25.873 33.272 52.635 1.00 0.00 ATOM 512 CB GLU 66 24.467 33.153 53.214 1.00 0.00 ATOM 513 CG GLU 66 23.362 33.579 52.251 1.00 0.00 ATOM 514 CD GLU 66 23.329 35.082 52.026 1.00 0.00 ATOM 515 OE1 GLU 66 24.385 35.659 51.692 1.00 0.00 ATOM 516 OE2 GLU 66 22.244 35.686 52.180 1.00 0.00 ATOM 517 O GLU 66 27.160 31.852 54.079 1.00 0.00 ATOM 518 C GLU 66 27.019 32.977 53.596 1.00 0.00 ATOM 519 N GLU 67 27.835 33.988 53.875 1.00 0.00 ATOM 520 CA GLU 67 28.944 33.816 54.770 1.00 0.00 ATOM 521 CB GLU 67 29.614 35.162 55.039 1.00 0.00 ATOM 522 CG GLU 67 30.239 35.780 53.779 1.00 0.00 ATOM 523 CD GLU 67 29.278 36.532 52.828 1.00 0.00 ATOM 524 OE1 GLU 67 29.852 37.063 51.840 1.00 0.00 ATOM 525 OE2 GLU 67 28.009 36.634 52.996 1.00 0.00 ATOM 526 O GLU 67 29.346 32.482 56.743 1.00 0.00 ATOM 527 C GLU 67 28.549 33.196 56.131 1.00 0.00 ATOM 528 N ASP 68 27.331 33.471 56.585 1.00 0.00 ATOM 529 CA ASP 68 26.859 32.933 57.856 1.00 0.00 ATOM 530 CB ASP 68 25.506 33.525 58.209 1.00 0.00 ATOM 531 CG ASP 68 24.429 33.153 57.208 1.00 0.00 ATOM 532 OD1 ASP 68 24.483 33.742 56.111 1.00 0.00 ATOM 533 OD2 ASP 68 23.541 32.319 57.539 1.00 0.00 ATOM 534 O ASP 68 27.175 30.776 58.932 1.00 0.00 ATOM 535 C ASP 68 26.869 31.365 57.894 1.00 0.00 ATOM 536 N GLY 69 26.542 30.729 56.774 1.00 0.00 ATOM 537 CA GLY 69 26.524 29.272 56.709 1.00 0.00 ATOM 538 O GLY 69 27.748 27.463 55.742 1.00 0.00 ATOM 539 C GLY 69 27.736 28.662 56.014 1.00 0.00 ATOM 540 N VAL 70 28.767 29.463 55.725 1.00 0.00 ATOM 541 CA VAL 70 29.910 28.952 54.981 1.00 0.00 ATOM 542 CB VAL 70 30.865 30.144 54.613 1.00 0.00 ATOM 543 CG1 VAL 70 32.214 29.641 54.123 1.00 0.00 ATOM 544 CG2 VAL 70 30.204 31.054 53.601 1.00 0.00 ATOM 545 O VAL 70 31.101 26.888 55.253 1.00 0.00 ATOM 546 C VAL 70 30.670 27.908 55.792 1.00 0.00 ATOM 547 N GLU 71 30.832 28.163 57.086 1.00 0.00 ATOM 548 CA GLU 71 31.553 27.218 57.981 1.00 0.00 ATOM 549 CB GLU 71 31.673 27.809 59.385 1.00 0.00 ATOM 550 CG GLU 71 32.545 29.062 59.496 1.00 0.00 ATOM 551 CD GLU 71 34.029 28.784 59.394 1.00 0.00 ATOM 552 OE1 GLU 71 34.409 27.624 59.105 1.00 0.00 ATOM 553 OE2 GLU 71 34.821 29.736 59.601 1.00 0.00 ATOM 554 O GLU 71 31.433 24.814 57.919 1.00 0.00 ATOM 555 C GLU 71 30.810 25.873 58.013 1.00 0.00 ATOM 556 N TYR 72 29.488 25.922 58.147 1.00 0.00 ATOM 557 CA TYR 72 28.687 24.704 58.187 1.00 0.00 ATOM 558 CB TYR 72 27.212 25.061 58.503 1.00 0.00 ATOM 559 CG TYR 72 26.914 25.723 59.837 1.00 0.00 ATOM 560 CD1 TYR 72 25.704 26.375 60.007 1.00 0.00 ATOM 561 CD2 TYR 72 27.776 25.682 60.923 1.00 0.00 ATOM 562 CE1 TYR 72 25.380 27.002 61.205 1.00 0.00 ATOM 563 CE2 TYR 72 27.470 26.286 62.100 1.00 0.00 ATOM 564 CZ TYR 72 26.271 26.957 62.274 1.00 0.00 ATOM 565 OH TYR 72 25.978 27.599 63.457 1.00 0.00 ATOM 566 O TYR 72 28.987 22.728 56.859 1.00 0.00 ATOM 567 C TYR 72 28.833 23.950 56.869 1.00 0.00 ATOM 568 N GLN 73 28.787 24.680 55.759 1.00 0.00 ATOM 569 CA GLN 73 28.920 24.062 54.432 1.00 0.00 ATOM 570 CB GLN 73 28.716 25.098 53.350 1.00 0.00 ATOM 571 CG GLN 73 27.382 25.820 53.507 1.00 0.00 ATOM 572 CD GLN 73 27.195 26.960 52.531 1.00 0.00 ATOM 573 OE1 GLN 73 26.499 26.772 51.528 1.00 0.00 ATOM 574 NE2 GLN 73 27.794 28.114 52.784 1.00 0.00 ATOM 575 O GLN 73 30.451 22.259 53.819 1.00 0.00 ATOM 576 C GLN 73 30.349 23.390 54.294 1.00 0.00 ATOM 577 N ARG 74 31.397 24.095 54.710 1.00 0.00 ATOM 578 CA ARG 74 32.750 23.558 54.626 1.00 0.00 ATOM 579 CB ARG 74 33.780 24.561 55.070 1.00 0.00 ATOM 580 CG ARG 74 34.021 25.641 54.027 1.00 0.00 ATOM 581 CD ARG 74 34.990 26.714 54.504 1.00 0.00 ATOM 582 NE ARG 74 35.246 27.690 53.449 1.00 0.00 ATOM 583 CZ ARG 74 35.822 28.872 53.638 1.00 0.00 ATOM 584 NH1 ARG 74 36.211 29.241 54.851 1.00 0.00 ATOM 585 NH2 ARG 74 36.001 29.692 52.611 1.00 0.00 ATOM 586 O ARG 74 33.433 21.302 55.075 1.00 0.00 ATOM 587 C ARG 74 32.830 22.297 55.479 1.00 0.00 ATOM 588 N LYS 75 32.221 22.340 56.659 1.00 0.00 ATOM 589 CA LYS 75 32.224 21.163 57.592 1.00 0.00 ATOM 590 CB LYS 75 31.491 21.531 58.916 1.00 0.00 ATOM 591 CG LYS 75 31.429 20.418 59.994 1.00 0.00 ATOM 592 CD LYS 75 30.694 20.935 61.277 1.00 0.00 ATOM 593 CE LYS 75 30.613 19.846 62.363 1.00 0.00 ATOM 594 NZ LYS 75 29.698 20.204 63.510 1.00 0.00 ATOM 595 O LYS 75 31.935 18.871 56.942 1.00 0.00 ATOM 596 C LYS 75 31.483 20.016 56.913 1.00 0.00 ATOM 597 N LEU 76 30.343 20.326 56.301 1.00 0.00 ATOM 598 CA LEU 76 29.554 19.310 55.617 1.00 0.00 ATOM 599 CB LEU 76 28.303 19.921 55.011 1.00 0.00 ATOM 600 CG LEU 76 27.285 20.214 56.109 1.00 0.00 ATOM 601 CD1 LEU 76 26.204 21.109 55.519 1.00 0.00 ATOM 602 CD2 LEU 76 26.686 18.938 56.689 1.00 0.00 ATOM 603 O LEU 76 30.358 17.501 54.262 1.00 0.00 ATOM 604 C LEU 76 30.381 18.711 54.484 1.00 0.00 ATOM 605 N ARG 77 31.111 19.562 53.768 1.00 0.00 ATOM 606 CA ARG 77 31.939 19.099 52.666 1.00 0.00 ATOM 607 CB ARG 77 32.830 20.459 52.278 1.00 0.00 ATOM 608 CG ARG 77 33.372 20.641 50.890 1.00 0.00 ATOM 609 CD ARG 77 34.166 21.910 50.698 1.00 0.00 ATOM 610 NE ARG 77 35.332 21.956 51.568 1.00 0.00 ATOM 611 CZ ARG 77 36.225 22.936 51.602 1.00 0.00 ATOM 612 NH1 ARG 77 36.092 24.006 50.835 1.00 0.00 ATOM 613 NH2 ARG 77 37.259 22.851 52.427 1.00 0.00 ATOM 614 O ARG 77 33.227 17.076 52.642 1.00 0.00 ATOM 615 C ARG 77 33.013 18.155 53.195 1.00 0.00 ATOM 616 N GLU 78 33.685 18.560 54.268 1.00 0.00 ATOM 617 CA GLU 78 34.754 17.725 54.880 1.00 0.00 ATOM 618 CB GLU 78 35.347 18.464 56.119 1.00 0.00 ATOM 619 CG GLU 78 36.362 19.562 55.798 1.00 0.00 ATOM 620 CD GLU 78 37.618 19.022 55.135 1.00 0.00 ATOM 621 OE1 GLU 78 38.223 18.076 55.684 1.00 0.00 ATOM 622 OE2 GLU 78 38.008 19.538 54.065 1.00 0.00 ATOM 623 O GLU 78 34.873 15.345 55.162 1.00 0.00 ATOM 624 C GLU 78 34.212 16.371 55.327 1.00 0.00 ATOM 625 N GLU 79 33.009 16.371 55.891 1.00 0.00 ATOM 626 CA GLU 79 32.371 15.112 56.366 1.00 0.00 ATOM 627 CB GLU 79 31.245 15.446 57.377 1.00 0.00 ATOM 628 CG GLU 79 31.777 16.007 58.700 1.00 0.00 ATOM 629 CD GLU 79 30.691 16.604 59.567 1.00 0.00 ATOM 630 OE1 GLU 79 29.504 16.239 59.392 1.00 0.00 ATOM 631 OE2 GLU 79 31.014 17.458 60.412 1.00 0.00 ATOM 632 O GLU 79 31.803 12.994 55.394 1.00 0.00 ATOM 633 C GLU 79 31.815 14.218 55.262 1.00 0.00 ATOM 634 N TRP 80 31.358 14.831 54.175 1.00 0.00 ATOM 635 CA TRP 80 30.806 14.075 53.057 1.00 0.00 ATOM 636 CB TRP 80 30.941 15.073 51.740 1.00 0.00 ATOM 637 CG TRP 80 30.208 14.674 50.493 1.00 0.00 ATOM 638 CD1 TRP 80 30.608 13.753 49.564 1.00 0.00 ATOM 639 CD2 TRP 80 28.935 15.164 50.049 1.00 0.00 ATOM 640 CE2 TRP 80 28.631 14.503 48.837 1.00 0.00 ATOM 641 CE3 TRP 80 28.029 16.106 50.550 1.00 0.00 ATOM 642 NE1 TRP 80 29.670 13.650 48.562 1.00 0.00 ATOM 643 CZ2 TRP 80 27.452 14.752 48.120 1.00 0.00 ATOM 644 CZ3 TRP 80 26.854 16.350 49.842 1.00 0.00 ATOM 645 CH2 TRP 80 26.580 15.678 48.636 1.00 0.00 ATOM 646 O TRP 80 31.572 11.924 52.154 1.00 0.00 ATOM 647 C TRP 80 31.832 13.097 52.448 1.00 0.00 TER END