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 2 Sun Jul 13 07:46:43 2008 MODEL 2 PARENT N/A ATOM 1 N MET 1 26.592 28.302 9.210 1.00 0.00 ATOM 2 CA MET 1 26.448 27.151 8.272 1.00 0.00 ATOM 3 CB MET 1 26.021 27.645 6.885 1.00 0.00 ATOM 4 CG MET 1 24.523 27.883 6.734 1.00 0.00 ATOM 5 SD MET 1 23.775 29.088 8.047 1.00 0.00 ATOM 6 CE MET 1 23.069 27.777 9.282 1.00 0.00 ATOM 7 O MET 1 27.705 25.200 7.686 1.00 0.00 ATOM 8 C MET 1 27.733 26.345 8.132 1.00 0.00 ATOM 9 N ASN 2 28.851 26.937 8.560 1.00 0.00 ATOM 10 CA ASN 2 30.136 26.255 8.479 1.00 0.00 ATOM 11 CB ASN 2 31.257 27.323 8.679 1.00 0.00 ATOM 12 CG ASN 2 31.493 28.233 7.469 1.00 0.00 ATOM 13 ND2 ASN 2 31.078 27.807 6.278 1.00 0.00 ATOM 14 OD1 ASN 2 32.064 29.301 7.622 1.00 0.00 ATOM 15 O ASN 2 31.120 24.171 9.109 1.00 0.00 ATOM 16 C ASN 2 30.237 25.009 9.291 1.00 0.00 ATOM 17 N SER 3 29.344 24.865 10.194 1.00 0.00 ATOM 18 CA SER 3 29.391 23.686 10.981 1.00 0.00 ATOM 19 CB SER 3 28.563 23.961 12.269 1.00 0.00 ATOM 20 OG SER 3 28.568 22.865 13.177 1.00 0.00 ATOM 21 O SER 3 29.490 21.347 10.459 1.00 0.00 ATOM 22 C SER 3 29.081 22.461 10.129 1.00 0.00 ATOM 23 N LEU 4 28.358 22.666 9.031 1.00 0.00 ATOM 24 CA LEU 4 28.018 21.585 8.166 1.00 0.00 ATOM 25 CB LEU 4 26.610 22.443 7.438 1.00 0.00 ATOM 26 CG LEU 4 27.053 22.952 6.076 1.00 0.00 ATOM 27 CD1 LEU 4 26.958 21.841 5.008 1.00 0.00 ATOM 28 CD2 LEU 4 26.193 24.160 5.682 1.00 0.00 ATOM 29 O LEU 4 29.083 19.959 6.794 1.00 0.00 ATOM 30 C LEU 4 29.161 21.050 7.359 1.00 0.00 ATOM 31 N ALA 5 30.244 21.818 7.296 1.00 0.00 ATOM 32 CA ALA 5 31.421 21.403 6.542 1.00 0.00 ATOM 33 CB ALA 5 31.689 22.444 5.410 1.00 0.00 ATOM 34 O ALA 5 33.613 20.424 6.845 1.00 0.00 ATOM 35 C ALA 5 32.751 21.169 7.311 1.00 0.00 ATOM 36 N GLY 6 32.896 21.804 8.469 1.00 0.00 ATOM 37 CA GLY 6 34.105 21.650 9.270 1.00 0.00 ATOM 38 O GLY 6 33.010 22.974 10.916 1.00 0.00 ATOM 39 C GLY 6 34.019 22.346 10.594 1.00 0.00 ATOM 40 N ILE 7 35.085 22.244 11.381 1.00 0.00 ATOM 41 CA ILE 7 35.121 22.881 12.692 1.00 0.00 ATOM 42 CB ILE 7 35.333 21.807 13.774 1.00 0.00 ATOM 43 CG1 ILE 7 36.639 21.050 13.528 1.00 0.00 ATOM 44 CG2 ILE 7 34.188 20.807 13.766 1.00 0.00 ATOM 45 CD1 ILE 7 37.054 20.157 14.675 1.00 0.00 ATOM 46 O ILE 7 36.639 24.284 13.910 1.00 0.00 ATOM 47 C ILE 7 36.226 23.927 12.807 1.00 0.00 ATOM 48 N ASP 8 36.700 24.417 11.666 1.00 0.00 ATOM 49 CA ASP 8 37.777 25.447 11.648 1.00 0.00 ATOM 50 CB ASP 8 38.250 25.732 10.220 1.00 0.00 ATOM 51 CG ASP 8 39.037 24.581 9.627 1.00 0.00 ATOM 52 OD1 ASP 8 39.431 23.674 10.389 1.00 0.00 ATOM 53 OD2 ASP 8 39.261 24.585 8.397 1.00 0.00 ATOM 54 O ASP 8 38.299 27.465 12.852 1.00 0.00 ATOM 55 C ASP 8 37.416 26.733 12.405 1.00 0.00 ATOM 56 N MET 9 36.120 26.999 12.545 1.00 0.00 ATOM 57 CA MET 9 35.667 28.192 13.249 1.00 0.00 ATOM 58 CB MET 9 34.406 28.773 12.571 1.00 0.00 ATOM 59 CG MET 9 34.647 29.372 11.199 1.00 0.00 ATOM 60 SD MET 9 33.103 29.915 10.468 1.00 0.00 ATOM 61 CE MET 9 32.764 31.414 11.439 1.00 0.00 ATOM 62 O MET 9 34.938 28.857 15.438 1.00 0.00 ATOM 63 C MET 9 35.233 27.925 14.687 1.00 0.00 ATOM 64 N GLY 10 35.198 26.655 15.065 1.00 0.00 ATOM 65 CA GLY 10 34.800 26.283 16.418 1.00 0.00 ATOM 66 O GLY 10 32.785 25.801 17.639 1.00 0.00 ATOM 67 C GLY 10 33.335 25.852 16.537 1.00 0.00 ATOM 68 N ARG 11 32.709 25.545 15.405 1.00 0.00 ATOM 69 CA ARG 11 31.314 25.121 15.404 1.00 0.00 ATOM 70 CB ARG 11 30.625 25.416 14.065 1.00 0.00 ATOM 71 CG ARG 11 30.594 26.889 13.663 1.00 0.00 ATOM 72 CD ARG 11 29.710 27.184 12.429 1.00 0.00 ATOM 73 NE ARG 11 29.967 28.541 11.948 1.00 0.00 ATOM 74 CZ ARG 11 29.219 29.602 12.227 1.00 0.00 ATOM 75 NH1 ARG 11 28.130 29.475 12.964 1.00 0.00 ATOM 76 NH2 ARG 11 29.571 30.809 11.768 1.00 0.00 ATOM 77 O ARG 11 32.182 22.890 15.241 1.00 0.00 ATOM 78 C ARG 11 31.256 23.611 15.614 1.00 0.00 ATOM 79 N ILE 12 30.169 23.135 16.213 1.00 0.00 ATOM 80 CA ILE 12 30.008 21.712 16.462 1.00 0.00 ATOM 81 CB ILE 12 29.798 22.002 18.245 1.00 0.00 ATOM 82 CG1 ILE 12 28.268 22.041 18.352 1.00 0.00 ATOM 83 CG2 ILE 12 30.447 23.311 18.758 1.00 0.00 ATOM 84 CD1 ILE 12 27.727 22.188 19.783 1.00 0.00 ATOM 85 O ILE 12 27.809 22.494 17.094 1.00 0.00 ATOM 86 C ILE 12 28.458 21.709 16.402 1.00 0.00 ATOM 87 N LEU 13 27.889 20.830 15.584 1.00 0.00 ATOM 88 CA LEU 13 26.438 20.744 15.457 1.00 0.00 ATOM 89 CB LEU 13 26.677 20.237 14.010 1.00 0.00 ATOM 90 CG LEU 13 25.551 19.628 13.154 1.00 0.00 ATOM 91 CD1 LEU 13 25.151 18.272 13.693 1.00 0.00 ATOM 92 CD2 LEU 13 24.367 20.568 13.112 1.00 0.00 ATOM 93 O LEU 13 26.722 18.740 16.753 1.00 0.00 ATOM 94 C LEU 13 25.995 19.696 16.480 1.00 0.00 ATOM 95 N LEU 14 24.803 19.878 17.039 1.00 0.00 ATOM 96 CA LEU 14 24.280 18.939 18.026 1.00 0.00 ATOM 97 CB LEU 14 23.840 19.557 19.328 1.00 0.00 ATOM 98 CG LEU 14 24.886 20.021 20.335 1.00 0.00 ATOM 99 CD1 LEU 14 24.148 20.548 21.566 1.00 0.00 ATOM 100 CD2 LEU 14 25.820 18.867 20.698 1.00 0.00 ATOM 101 O LEU 14 22.137 19.470 17.086 1.00 0.00 ATOM 102 C LEU 14 22.807 18.668 17.736 1.00 0.00 ATOM 103 N ASP 15 22.306 17.536 18.220 1.00 0.00 ATOM 104 CA ASP 15 20.913 17.177 18.006 1.00 0.00 ATOM 105 CB ASP 15 20.883 15.697 17.712 1.00 0.00 ATOM 106 CG ASP 15 19.588 15.314 17.024 1.00 0.00 ATOM 107 OD1 ASP 15 18.602 16.078 17.096 1.00 0.00 ATOM 108 OD2 ASP 15 19.472 14.243 16.389 1.00 0.00 ATOM 109 O ASP 15 20.738 16.793 20.371 1.00 0.00 ATOM 110 C ASP 15 20.219 17.280 19.365 1.00 0.00 ATOM 111 N LEU 16 19.050 17.911 19.391 1.00 0.00 ATOM 112 CA LEU 16 18.302 18.065 20.632 1.00 0.00 ATOM 113 CB LEU 16 18.359 19.517 21.095 1.00 0.00 ATOM 114 CG LEU 16 19.746 20.055 21.460 1.00 0.00 ATOM 115 CD1 LEU 16 19.625 21.535 21.823 1.00 0.00 ATOM 116 CD2 LEU 16 20.345 19.244 22.623 1.00 0.00 ATOM 117 O LEU 16 16.249 17.900 19.413 1.00 0.00 ATOM 118 C LEU 16 16.900 17.536 20.393 1.00 0.00 ATOM 119 N SER 17 16.431 16.674 21.290 1.00 0.00 ATOM 120 CA SER 17 15.096 16.102 21.163 1.00 0.00 ATOM 121 CB SER 17 14.875 15.084 22.250 1.00 0.00 ATOM 122 OG SER 17 14.847 15.682 23.541 1.00 0.00 ATOM 123 O SER 17 14.514 18.377 21.657 1.00 0.00 ATOM 124 C SER 17 14.144 17.293 21.206 1.00 0.00 ATOM 125 N ASN 18 12.917 17.088 20.737 1.00 0.00 ATOM 126 CA ASN 18 11.928 18.152 20.733 1.00 0.00 ATOM 127 CB ASN 18 10.642 17.619 20.095 1.00 0.00 ATOM 128 CG ASN 18 10.755 17.469 18.590 1.00 0.00 ATOM 129 ND2 ASN 18 9.828 16.725 18.000 1.00 0.00 ATOM 130 OD1 ASN 18 11.666 18.020 17.969 1.00 0.00 ATOM 131 O ASN 18 11.455 19.871 22.337 1.00 0.00 ATOM 132 C ASN 18 11.603 18.666 22.131 1.00 0.00 ATOM 133 N GLU 19 11.494 17.753 23.089 1.00 0.00 ATOM 134 CA GLU 19 11.189 18.132 24.457 1.00 0.00 ATOM 135 CB GLU 19 10.883 16.982 25.403 1.00 0.00 ATOM 136 CG GLU 19 9.518 16.348 25.141 1.00 0.00 ATOM 137 CD GLU 19 8.369 17.359 25.206 1.00 0.00 ATOM 138 OE1 GLU 19 8.333 18.189 26.136 1.00 0.00 ATOM 139 OE2 GLU 19 7.488 17.330 24.318 1.00 0.00 ATOM 140 O GLU 19 12.115 19.993 25.628 1.00 0.00 ATOM 141 C GLU 19 12.327 18.981 24.960 1.00 0.00 ATOM 142 N VAL 20 13.551 18.573 24.639 1.00 0.00 ATOM 143 CA VAL 20 14.731 19.314 25.068 1.00 0.00 ATOM 144 CB VAL 20 16.082 18.664 24.789 1.00 0.00 ATOM 145 CG1 VAL 20 17.201 19.565 25.269 1.00 0.00 ATOM 146 CG2 VAL 20 16.150 17.319 25.493 1.00 0.00 ATOM 147 O VAL 20 14.952 21.717 25.124 1.00 0.00 ATOM 148 C VAL 20 14.639 20.731 24.458 1.00 0.00 ATOM 149 N ILE 21 14.209 20.815 23.202 1.00 0.00 ATOM 150 CA ILE 21 14.083 22.105 22.533 1.00 0.00 ATOM 151 CB ILE 21 13.608 21.961 21.086 1.00 0.00 ATOM 152 CG1 ILE 21 14.705 21.297 20.238 1.00 0.00 ATOM 153 CG2 ILE 21 13.253 23.345 20.481 1.00 0.00 ATOM 154 CD1 ILE 21 14.189 20.850 18.852 1.00 0.00 ATOM 155 O ILE 21 13.459 24.169 23.589 1.00 0.00 ATOM 156 C ILE 21 13.138 23.019 23.319 1.00 0.00 ATOM 157 N LYS 22 11.996 22.495 23.732 1.00 0.00 ATOM 158 CA LYS 22 11.000 23.349 24.409 1.00 0.00 ATOM 159 CB LYS 22 9.688 22.594 24.537 1.00 0.00 ATOM 160 CG LYS 22 8.945 22.596 23.182 1.00 0.00 ATOM 161 CD LYS 22 7.669 21.718 23.146 1.00 0.00 ATOM 162 CE LYS 22 6.823 22.037 21.904 1.00 0.00 ATOM 163 NZ LYS 22 5.492 21.356 21.938 1.00 0.00 ATOM 164 O LYS 22 11.273 25.048 26.080 1.00 0.00 ATOM 165 C LYS 22 11.528 23.895 25.732 1.00 0.00 ATOM 166 N GLN 23 12.263 23.066 26.467 1.00 0.00 ATOM 167 CA GLN 23 12.816 23.483 27.741 1.00 0.00 ATOM 168 CB GLN 23 13.557 22.341 28.430 1.00 0.00 ATOM 169 CG GLN 23 12.629 21.215 28.850 1.00 0.00 ATOM 170 CD GLN 23 11.601 21.692 29.835 1.00 0.00 ATOM 171 OE1 GLN 23 10.463 21.999 29.470 1.00 0.00 ATOM 172 NE2 GLN 23 12.002 21.788 31.103 1.00 0.00 ATOM 173 O GLN 23 13.880 25.554 28.289 1.00 0.00 ATOM 174 C GLN 23 13.852 24.580 27.545 1.00 0.00 ATOM 175 N LEU 24 14.687 24.415 26.548 1.00 0.00 ATOM 176 CA LEU 24 15.717 25.412 26.299 1.00 0.00 ATOM 177 CB LEU 24 16.661 24.930 25.168 1.00 0.00 ATOM 178 CG LEU 24 17.611 23.812 25.653 1.00 0.00 ATOM 179 CD1 LEU 24 18.384 23.293 24.535 1.00 0.00 ATOM 180 CD2 LEU 24 18.556 24.309 26.786 1.00 0.00 ATOM 181 O LEU 24 15.621 27.804 26.255 1.00 0.00 ATOM 182 C LEU 24 15.116 26.743 25.885 1.00 0.00 ATOM 183 N ASP 25 14.033 26.690 25.116 1.00 0.00 ATOM 184 CA ASP 25 13.370 27.906 24.661 1.00 0.00 ATOM 185 CB ASP 25 12.112 27.574 23.855 1.00 0.00 ATOM 186 CG ASP 25 12.432 26.992 22.492 1.00 0.00 ATOM 187 OD1 ASP 25 13.609 27.058 22.078 1.00 0.00 ATOM 188 OD2 ASP 25 11.506 26.471 21.835 1.00 0.00 ATOM 189 O ASP 25 13.252 29.951 25.916 1.00 0.00 ATOM 190 C ASP 25 12.968 28.753 25.869 1.00 0.00 ATOM 191 N ASP 26 12.310 28.130 26.841 1.00 0.00 ATOM 192 CA ASP 26 11.882 28.839 28.040 1.00 0.00 ATOM 193 CB ASP 26 11.199 27.845 28.981 1.00 0.00 ATOM 194 CG ASP 26 9.831 27.417 28.483 1.00 0.00 ATOM 195 OD1 ASP 26 9.316 28.055 27.540 1.00 0.00 ATOM 196 OD2 ASP 26 9.275 26.445 29.036 1.00 0.00 ATOM 197 O ASP 26 13.040 30.625 29.138 1.00 0.00 ATOM 198 C ASP 26 13.045 29.437 28.814 1.00 0.00 ATOM 199 N LEU 27 14.045 28.614 29.110 1.00 0.00 ATOM 200 CA LEU 27 15.215 29.079 29.847 1.00 0.00 ATOM 201 CB LEU 27 16.172 27.900 29.965 1.00 0.00 ATOM 202 CG LEU 27 17.055 27.795 31.160 1.00 0.00 ATOM 203 CD1 LEU 27 16.234 27.922 32.448 1.00 0.00 ATOM 204 CD2 LEU 27 17.777 26.481 31.080 1.00 0.00 ATOM 205 O LEU 27 16.333 31.208 29.789 1.00 0.00 ATOM 206 C LEU 27 15.930 30.230 29.147 1.00 0.00 ATOM 207 N GLU 28 16.078 30.102 27.857 1.00 0.00 ATOM 208 CA GLU 28 16.739 31.154 27.086 1.00 0.00 ATOM 209 CB GLU 28 17.040 30.701 25.643 1.00 0.00 ATOM 210 CG GLU 28 16.066 30.930 24.553 1.00 0.00 ATOM 211 CD GLU 28 16.695 30.553 23.207 1.00 0.00 ATOM 212 OE1 GLU 28 17.471 31.359 22.632 1.00 0.00 ATOM 213 OE2 GLU 28 16.438 29.431 22.737 1.00 0.00 ATOM 214 O GLU 28 16.508 33.535 27.254 1.00 0.00 ATOM 215 C GLU 28 15.943 32.455 27.080 1.00 0.00 ATOM 216 N VAL 29 14.633 32.350 26.881 1.00 0.00 ATOM 217 CA VAL 29 13.773 33.531 26.858 1.00 0.00 ATOM 218 CB VAL 29 12.313 33.166 26.527 1.00 0.00 ATOM 219 CG1 VAL 29 11.402 34.366 26.736 1.00 0.00 ATOM 220 CG2 VAL 29 12.191 32.718 25.078 1.00 0.00 ATOM 221 O VAL 29 13.986 35.424 28.317 1.00 0.00 ATOM 222 C VAL 29 13.867 34.200 28.224 1.00 0.00 ATOM 223 N GLN 30 13.815 33.400 29.285 1.00 0.00 ATOM 224 CA GLN 30 13.902 33.936 30.685 1.00 0.00 ATOM 225 CB GLN 30 13.604 32.750 31.659 1.00 0.00 ATOM 226 CG GLN 30 12.222 32.165 31.510 1.00 0.00 ATOM 227 CD GLN 30 11.148 33.235 31.447 1.00 0.00 ATOM 228 OE1 GLN 30 11.016 34.052 32.366 1.00 0.00 ATOM 229 NE2 GLN 30 10.382 33.248 30.355 1.00 0.00 ATOM 230 O GLN 30 15.189 35.602 31.802 1.00 0.00 ATOM 231 C GLN 30 15.184 34.640 31.032 1.00 0.00 ATOM 232 N ARG 31 16.288 34.165 30.466 1.00 0.00 ATOM 233 CA ARG 31 17.591 34.769 30.726 1.00 0.00 ATOM 234 CB ARG 31 18.456 33.558 31.338 1.00 0.00 ATOM 235 CG ARG 31 19.784 34.026 31.940 1.00 0.00 ATOM 236 CD ARG 31 20.610 32.882 32.499 1.00 0.00 ATOM 237 NE ARG 31 20.063 32.316 33.729 1.00 0.00 ATOM 238 CZ ARG 31 20.085 32.915 34.914 1.00 0.00 ATOM 239 NH1 ARG 31 20.628 34.118 35.048 1.00 0.00 ATOM 240 NH2 ARG 31 19.581 32.296 35.973 1.00 0.00 ATOM 241 O ARG 31 19.132 36.305 29.718 1.00 0.00 ATOM 242 C ARG 31 18.026 35.767 29.659 1.00 0.00 ATOM 243 N ASN 32 17.155 36.014 28.685 1.00 0.00 ATOM 244 CA ASN 32 17.465 36.962 27.601 1.00 0.00 ATOM 245 CB ASN 32 17.819 38.345 28.148 1.00 0.00 ATOM 246 CG ASN 32 16.622 39.057 28.747 1.00 0.00 ATOM 247 ND2 ASN 32 16.882 39.972 29.674 1.00 0.00 ATOM 248 OD1 ASN 32 15.478 38.788 28.379 1.00 0.00 ATOM 249 O ASN 32 19.570 37.261 26.435 1.00 0.00 ATOM 250 C ASN 32 18.712 36.460 26.812 1.00 0.00 ATOM 251 N LEU 33 18.793 35.154 26.577 1.00 0.00 ATOM 252 CA LEU 33 19.919 34.586 25.844 1.00 0.00 ATOM 253 CB LEU 33 20.624 33.530 26.698 1.00 0.00 ATOM 254 CG LEU 33 21.215 34.015 28.024 1.00 0.00 ATOM 255 CD1 LEU 33 21.810 32.851 28.804 1.00 0.00 ATOM 256 CD2 LEU 33 22.317 35.036 27.779 1.00 0.00 ATOM 257 O LEU 33 18.431 33.252 24.510 1.00 0.00 ATOM 258 C LEU 33 19.496 33.860 24.569 1.00 0.00 ATOM 259 N PRO 34 20.364 33.880 23.561 1.00 0.00 ATOM 260 CA PRO 34 20.189 32.978 22.408 1.00 0.00 ATOM 261 CB PRO 34 21.296 33.393 21.436 1.00 0.00 ATOM 262 CG PRO 34 21.699 34.757 21.888 1.00 0.00 ATOM 263 CD PRO 34 21.510 34.774 23.379 1.00 0.00 ATOM 264 O PRO 34 21.073 31.306 23.884 1.00 0.00 ATOM 265 C PRO 34 20.411 31.543 22.872 1.00 0.00 ATOM 266 N ARG 35 19.860 30.587 22.133 1.00 0.00 ATOM 267 CA ARG 35 20.010 29.156 22.482 1.00 0.00 ATOM 268 CB ARG 35 19.486 28.434 20.984 1.00 0.00 ATOM 269 CG ARG 35 18.700 27.117 20.980 1.00 0.00 ATOM 270 CD ARG 35 18.129 26.728 19.612 1.00 0.00 ATOM 271 NE ARG 35 19.173 26.624 18.599 1.00 0.00 ATOM 272 CZ ARG 35 18.958 26.438 17.286 1.00 0.00 ATOM 273 NH1 ARG 35 17.712 26.309 16.771 1.00 0.00 ATOM 274 NH2 ARG 35 20.003 26.370 16.463 1.00 0.00 ATOM 275 O ARG 35 21.923 28.075 23.465 1.00 0.00 ATOM 276 C ARG 35 21.507 28.828 22.584 1.00 0.00 ATOM 277 N ALA 36 22.305 29.396 21.685 1.00 0.00 ATOM 278 CA ALA 36 23.743 29.155 21.692 1.00 0.00 ATOM 279 CB ALA 36 24.441 29.938 20.625 1.00 0.00 ATOM 280 O ALA 36 25.078 28.752 23.615 1.00 0.00 ATOM 281 C ALA 36 24.406 29.556 22.968 1.00 0.00 ATOM 282 N ASP 37 24.223 30.816 23.350 1.00 0.00 ATOM 283 CA ASP 37 24.817 31.326 24.581 1.00 0.00 ATOM 284 CB ASP 37 24.541 32.825 24.708 1.00 0.00 ATOM 285 CG ASP 37 25.302 33.645 23.684 1.00 0.00 ATOM 286 OD1 ASP 37 26.221 33.091 23.043 1.00 0.00 ATOM 287 OD2 ASP 37 24.979 34.842 23.522 1.00 0.00 ATOM 288 O ASP 37 25.138 30.259 26.673 1.00 0.00 ATOM 289 C ASP 37 24.348 30.615 25.798 1.00 0.00 ATOM 290 N LEU 38 23.039 30.392 25.874 1.00 0.00 ATOM 291 CA LEU 38 22.457 29.701 27.017 1.00 0.00 ATOM 292 CB LEU 38 20.913 29.709 26.922 1.00 0.00 ATOM 293 CG LEU 38 20.078 29.270 28.135 1.00 0.00 ATOM 294 CD1 LEU 38 20.149 27.765 28.324 1.00 0.00 ATOM 295 CD2 LEU 38 20.568 29.999 29.370 1.00 0.00 ATOM 296 O LEU 38 23.402 27.747 28.127 1.00 0.00 ATOM 297 C LEU 38 23.012 28.218 27.068 1.00 0.00 ATOM 298 N LEU 39 23.085 27.465 25.932 1.00 0.00 ATOM 299 CA LEU 39 23.635 26.095 25.928 1.00 0.00 ATOM 300 CB LEU 39 23.582 25.474 24.563 1.00 0.00 ATOM 301 CG LEU 39 22.154 25.157 24.106 1.00 0.00 ATOM 302 CD1 LEU 39 22.177 24.576 22.704 1.00 0.00 ATOM 303 CD2 LEU 39 21.510 24.179 25.082 1.00 0.00 ATOM 304 O LEU 39 25.501 25.275 27.197 1.00 0.00 ATOM 305 C LEU 39 25.087 26.115 26.396 1.00 0.00 ATOM 306 N ARG 40 25.857 27.076 25.898 1.00 0.00 ATOM 307 CA ARG 40 27.285 27.201 26.281 1.00 0.00 ATOM 308 CB ARG 40 27.943 28.272 25.418 1.00 0.00 ATOM 309 CG ARG 40 29.400 28.254 25.439 1.00 0.00 ATOM 310 CD ARG 40 29.982 29.297 24.524 1.00 0.00 ATOM 311 NE ARG 40 29.754 30.596 25.119 1.00 0.00 ATOM 312 CZ ARG 40 29.302 31.647 24.464 1.00 0.00 ATOM 313 NH1 ARG 40 29.022 31.584 23.191 1.00 0.00 ATOM 314 NH2 ARG 40 29.135 32.756 25.092 1.00 0.00 ATOM 315 O ARG 40 28.273 26.903 28.446 1.00 0.00 ATOM 316 C ARG 40 27.407 27.467 27.777 1.00 0.00 ATOM 317 N GLU 41 26.537 28.327 28.300 1.00 0.00 ATOM 318 CA GLU 41 26.562 28.651 29.714 1.00 0.00 ATOM 319 CB GLU 41 25.483 29.701 30.049 1.00 0.00 ATOM 320 CG GLU 41 25.880 30.743 31.105 1.00 0.00 ATOM 321 CD GLU 41 24.985 31.996 31.169 1.00 0.00 ATOM 322 OE1 GLU 41 24.493 32.510 30.122 1.00 0.00 ATOM 323 OE2 GLU 41 24.764 32.481 32.295 1.00 0.00 ATOM 324 O GLU 41 26.895 27.205 31.546 1.00 0.00 ATOM 325 C GLU 41 26.265 27.459 30.518 1.00 0.00 ATOM 326 N ALA 42 25.284 26.687 30.064 1.00 0.00 ATOM 327 CA ALA 42 24.892 25.471 30.768 1.00 0.00 ATOM 328 CB ALA 42 23.713 24.919 30.100 1.00 0.00 ATOM 329 O ALA 42 26.347 23.896 31.784 1.00 0.00 ATOM 330 C ALA 42 26.032 24.468 30.738 1.00 0.00 ATOM 331 N VAL 43 26.635 24.256 29.567 1.00 0.00 ATOM 332 CA VAL 43 27.743 23.303 29.484 1.00 0.00 ATOM 333 CB VAL 43 28.229 23.172 28.036 1.00 0.00 ATOM 334 CG1 VAL 43 29.573 22.490 27.939 1.00 0.00 ATOM 335 CG2 VAL 43 27.225 22.373 27.233 1.00 0.00 ATOM 336 O VAL 43 29.481 22.997 31.157 1.00 0.00 ATOM 337 C VAL 43 28.892 23.797 30.412 1.00 0.00 ATOM 338 N ASP 44 29.250 25.128 30.416 1.00 0.00 ATOM 339 CA ASP 44 30.309 25.614 31.293 1.00 0.00 ATOM 340 CB ASP 44 30.440 27.105 30.978 1.00 0.00 ATOM 341 CG ASP 44 31.098 27.362 29.636 1.00 0.00 ATOM 342 OD1 ASP 44 31.667 26.408 29.062 1.00 0.00 ATOM 343 OD2 ASP 44 31.050 28.517 29.160 1.00 0.00 ATOM 344 O ASP 44 30.855 25.014 33.551 1.00 0.00 ATOM 345 C ASP 44 29.984 25.393 32.766 1.00 0.00 ATOM 346 N GLN 45 28.730 25.629 33.140 1.00 0.00 ATOM 347 CA GLN 45 28.288 25.446 34.554 1.00 0.00 ATOM 348 CB GLN 45 26.853 25.915 34.720 1.00 0.00 ATOM 349 CG GLN 45 26.351 25.818 36.153 1.00 0.00 ATOM 350 CD GLN 45 27.176 26.654 37.117 1.00 0.00 ATOM 351 OE1 GLN 45 27.209 27.880 37.023 1.00 0.00 ATOM 352 NE2 GLN 45 27.852 25.988 38.049 1.00 0.00 ATOM 353 O GLN 45 28.855 23.671 36.066 1.00 0.00 ATOM 354 C GLN 45 28.421 23.981 34.955 1.00 0.00 ATOM 355 N TYR 46 28.049 23.083 34.051 1.00 0.00 ATOM 356 CA TYR 46 28.134 21.633 34.325 1.00 0.00 ATOM 357 CB TYR 46 27.566 20.851 33.142 1.00 0.00 ATOM 358 CG TYR 46 27.731 19.348 33.277 1.00 0.00 ATOM 359 CD1 TYR 46 26.934 18.585 34.115 1.00 0.00 ATOM 360 CD2 TYR 46 28.700 18.646 32.556 1.00 0.00 ATOM 361 CE1 TYR 46 27.079 17.231 34.230 1.00 0.00 ATOM 362 CE2 TYR 46 28.856 17.288 32.641 1.00 0.00 ATOM 363 CZ TYR 46 28.041 16.580 33.504 1.00 0.00 ATOM 364 OH TYR 46 28.165 15.228 33.624 1.00 0.00 ATOM 365 O TYR 46 29.916 20.619 35.579 1.00 0.00 ATOM 366 C TYR 46 29.599 21.277 34.588 1.00 0.00 ATOM 367 N LEU 47 30.486 21.714 33.698 1.00 0.00 ATOM 368 CA LEU 47 31.908 21.431 33.849 1.00 0.00 ATOM 369 CB LEU 47 32.635 21.909 32.550 1.00 0.00 ATOM 370 CG LEU 47 34.168 21.832 32.641 1.00 0.00 ATOM 371 CD1 LEU 47 34.588 20.380 32.736 1.00 0.00 ATOM 372 CD2 LEU 47 34.807 22.495 31.434 1.00 0.00 ATOM 373 O LEU 47 33.073 21.277 35.926 1.00 0.00 ATOM 374 C LEU 47 32.388 21.964 35.179 1.00 0.00 ATOM 375 N ILE 48 32.038 23.220 35.506 1.00 0.00 ATOM 376 CA ILE 48 32.485 23.856 36.732 1.00 0.00 ATOM 377 CB ILE 48 32.311 25.418 36.649 1.00 0.00 ATOM 378 CG1 ILE 48 33.182 26.122 37.692 1.00 0.00 ATOM 379 CG2 ILE 48 30.845 25.835 36.797 1.00 0.00 ATOM 380 CD1 ILE 48 33.426 27.583 37.411 1.00 0.00 ATOM 381 O ILE 48 32.327 23.543 39.104 1.00 0.00 ATOM 382 C ILE 48 31.804 23.332 38.000 1.00 0.00 ATOM 383 N ASN 49 30.601 22.652 38.049 1.00 0.00 ATOM 384 CA ASN 49 29.954 22.065 39.224 1.00 0.00 ATOM 385 CB ASN 49 28.442 22.325 39.213 1.00 0.00 ATOM 386 CG ASN 49 27.722 21.707 40.411 1.00 0.00 ATOM 387 ND2 ASN 49 26.388 21.810 40.404 1.00 0.00 ATOM 388 OD1 ASN 49 28.356 21.155 41.329 1.00 0.00 ATOM 389 O ASN 49 29.610 19.825 38.437 1.00 0.00 ATOM 390 C ASN 49 30.224 20.565 39.208 1.00 0.00 ATOM 391 N GLN 50 31.141 20.116 40.059 1.00 0.00 ATOM 392 CA GLN 50 31.503 18.649 40.141 1.00 0.00 ATOM 393 CB GLN 50 33.105 18.562 40.159 1.00 0.00 ATOM 394 CG GLN 50 33.741 18.959 38.808 1.00 0.00 ATOM 395 CD GLN 50 33.396 17.933 37.720 1.00 0.00 ATOM 396 OE1 GLN 50 33.441 16.697 37.930 1.00 0.00 ATOM 397 NE2 GLN 50 32.990 18.450 36.570 1.00 0.00 ATOM 398 O GLN 50 30.579 16.657 41.168 1.00 0.00 ATOM 399 C GLN 50 30.546 17.898 41.090 1.00 0.00 ATOM 400 N SER 51 29.719 18.645 41.831 1.00 0.00 ATOM 401 CA SER 51 28.658 18.039 42.611 1.00 0.00 ATOM 402 CB SER 51 27.727 17.171 41.723 1.00 0.00 ATOM 403 OG SER 51 27.047 17.926 40.720 1.00 0.00 ATOM 404 O SER 51 28.670 18.059 44.999 1.00 0.00 ATOM 405 C SER 51 28.933 17.425 43.977 1.00 0.00 ATOM 406 N GLN 52 29.433 16.103 44.214 1.00 0.00 ATOM 407 CA GLN 52 29.611 15.444 45.498 1.00 0.00 ATOM 408 CB GLN 52 29.309 13.928 44.935 1.00 0.00 ATOM 409 CG GLN 52 27.808 13.739 44.694 1.00 0.00 ATOM 410 CD GLN 52 27.379 12.324 44.437 1.00 0.00 ATOM 411 OE1 GLN 52 28.144 11.501 43.938 1.00 0.00 ATOM 412 NE2 GLN 52 26.130 12.037 44.761 1.00 0.00 ATOM 413 O GLN 52 31.515 16.519 46.488 1.00 0.00 ATOM 414 C GLN 52 31.099 15.574 45.817 1.00 0.00 ATOM 415 N THR 53 31.893 14.625 45.336 1.00 0.00 ATOM 416 CA THR 53 33.320 14.651 45.577 1.00 0.00 ATOM 417 CB THR 53 33.980 13.374 45.061 1.00 0.00 ATOM 418 CG2 THR 53 33.418 12.152 45.773 1.00 0.00 ATOM 419 OG1 THR 53 33.745 13.254 43.654 1.00 0.00 ATOM 420 O THR 53 35.083 16.267 45.375 1.00 0.00 ATOM 421 C THR 53 34.013 15.848 44.932 1.00 0.00 ATOM 422 N ALA 54 33.401 16.396 43.887 1.00 0.00 ATOM 423 CA ALA 54 33.974 17.554 43.188 1.00 0.00 ATOM 424 CB ALA 54 34.117 17.224 41.688 1.00 0.00 ATOM 425 O ALA 54 33.683 19.945 43.043 1.00 0.00 ATOM 426 C ALA 54 33.372 18.906 43.628 1.00 0.00 ATOM 427 N ARG 55 32.522 18.881 44.649 1.00 0.00 ATOM 428 CA ARG 55 31.900 20.103 45.145 1.00 0.00 ATOM 429 CB ARG 55 30.801 19.685 46.178 1.00 0.00 ATOM 430 CG ARG 55 30.188 20.845 46.957 1.00 0.00 ATOM 431 CD ARG 55 29.291 21.750 46.156 1.00 0.00 ATOM 432 NE ARG 55 27.923 21.239 46.093 1.00 0.00 ATOM 433 CZ ARG 55 27.144 21.102 45.025 1.00 0.00 ATOM 434 NH1 ARG 55 27.615 21.262 43.808 1.00 0.00 ATOM 435 NH2 ARG 55 25.885 20.751 45.186 1.00 0.00 ATOM 436 O ARG 55 32.798 22.261 45.687 1.00 0.00 ATOM 437 C ARG 55 32.974 21.041 45.684 1.00 0.00 ATOM 438 N THR 56 34.085 20.473 46.143 1.00 0.00 ATOM 439 CA THR 56 35.187 21.277 46.684 1.00 0.00 ATOM 440 CB THR 56 36.182 20.449 47.509 1.00 0.00 ATOM 441 CG2 THR 56 35.519 19.887 48.762 1.00 0.00 ATOM 442 OG1 THR 56 36.640 19.372 46.684 1.00 0.00 ATOM 443 O THR 56 36.695 22.988 45.963 1.00 0.00 ATOM 444 C THR 56 35.950 22.064 45.636 1.00 0.00 ATOM 445 N SER 57 35.765 21.700 44.371 1.00 0.00 ATOM 446 CA SER 57 36.446 22.388 43.280 1.00 0.00 ATOM 447 CB SER 57 36.685 21.494 42.088 1.00 0.00 ATOM 448 OG SER 57 35.464 21.129 41.466 1.00 0.00 ATOM 449 O SER 57 36.099 24.362 41.977 1.00 0.00 ATOM 450 C SER 57 35.627 23.600 42.820 1.00 0.00 ATOM 451 N VAL 58 34.399 23.763 43.320 1.00 0.00 ATOM 452 CA VAL 58 33.575 24.875 42.871 1.00 0.00 ATOM 453 CB VAL 58 32.069 24.522 42.898 1.00 0.00 ATOM 454 CG1 VAL 58 31.232 25.728 42.473 1.00 0.00 ATOM 455 CG2 VAL 58 31.806 23.339 41.980 1.00 0.00 ATOM 456 O VAL 58 33.532 25.974 45.018 1.00 0.00 ATOM 457 C VAL 58 33.734 26.078 43.804 1.00 0.00 ATOM 458 N PRO 59 34.101 27.221 43.233 1.00 0.00 ATOM 459 CA PRO 59 34.278 28.436 44.017 1.00 0.00 ATOM 460 CB PRO 59 35.342 29.221 43.301 1.00 0.00 ATOM 461 CG PRO 59 35.413 28.646 41.934 1.00 0.00 ATOM 462 CD PRO 59 35.046 27.205 42.072 1.00 0.00 ATOM 463 O PRO 59 32.704 29.910 45.069 1.00 0.00 ATOM 464 C PRO 59 33.047 29.338 44.035 1.00 0.00 ATOM 465 N GLY 60 32.386 29.461 42.888 1.00 0.00 ATOM 466 CA GLY 60 31.197 30.293 42.792 1.00 0.00 ATOM 467 O GLY 60 29.326 30.680 44.274 1.00 0.00 ATOM 468 C GLY 60 30.072 29.844 43.758 1.00 0.00 ATOM 469 N ILE 61 29.962 28.540 43.990 1.00 0.00 ATOM 470 CA ILE 61 28.938 28.015 44.886 1.00 0.00 ATOM 471 CB ILE 61 28.942 26.512 45.018 1.00 0.00 ATOM 472 CG1 ILE 61 28.498 25.879 43.692 1.00 0.00 ATOM 473 CG2 ILE 61 27.996 26.068 46.133 1.00 0.00 ATOM 474 CD1 ILE 61 28.589 24.365 43.689 1.00 0.00 ATOM 475 O ILE 61 28.154 29.141 46.856 1.00 0.00 ATOM 476 C ILE 61 29.109 28.621 46.276 1.00 0.00 ATOM 477 N TRP 62 30.325 28.554 46.808 1.00 0.00 ATOM 478 CA TRP 62 30.602 29.102 48.131 1.00 0.00 ATOM 479 CB TRP 62 31.914 28.666 48.777 1.00 0.00 ATOM 480 CG TRP 62 32.124 27.175 48.877 1.00 0.00 ATOM 481 CD1 TRP 62 33.355 26.583 48.920 1.00 0.00 ATOM 482 CD2 TRP 62 31.162 26.122 48.937 1.00 0.00 ATOM 483 CE2 TRP 62 31.890 24.905 49.023 1.00 0.00 ATOM 484 CE3 TRP 62 29.774 25.963 48.943 1.00 0.00 ATOM 485 NE1 TRP 62 33.222 25.211 49.010 1.00 0.00 ATOM 486 CZ2 TRP 62 31.256 23.682 49.103 1.00 0.00 ATOM 487 CZ3 TRP 62 29.134 24.742 49.021 1.00 0.00 ATOM 488 CH2 TRP 62 29.898 23.583 49.104 1.00 0.00 ATOM 489 O TRP 62 29.825 31.165 49.088 1.00 0.00 ATOM 490 C TRP 62 30.370 30.613 48.120 1.00 0.00 ATOM 491 N GLN 63 30.776 31.250 47.015 1.00 0.00 ATOM 492 CA GLN 63 30.553 32.687 46.870 1.00 0.00 ATOM 493 CB GLN 63 31.134 33.305 45.594 1.00 0.00 ATOM 494 CG GLN 63 31.240 34.827 45.620 1.00 0.00 ATOM 495 CD GLN 63 32.099 35.286 46.767 1.00 0.00 ATOM 496 OE1 GLN 63 33.215 34.831 46.988 1.00 0.00 ATOM 497 NE2 GLN 63 31.540 36.209 47.516 1.00 0.00 ATOM 498 O GLN 63 28.728 33.987 47.728 1.00 0.00 ATOM 499 C GLN 63 29.076 33.018 47.052 1.00 0.00 ATOM 500 N GLY 64 28.207 32.215 46.445 1.00 0.00 ATOM 501 CA GLY 64 26.763 32.436 46.551 1.00 0.00 ATOM 502 O GLY 64 24.894 32.141 48.037 1.00 0.00 ATOM 503 C GLY 64 26.109 32.023 47.876 1.00 0.00 ATOM 504 N CYS 65 26.917 31.540 48.815 1.00 0.00 ATOM 505 CA CYS 65 26.402 31.119 50.111 1.00 0.00 ATOM 506 CB CYS 65 27.409 30.233 50.826 1.00 0.00 ATOM 507 SG CYS 65 27.869 28.794 49.829 1.00 0.00 ATOM 508 O CYS 65 26.891 33.247 51.113 1.00 0.00 ATOM 509 C CYS 65 26.126 32.283 51.041 1.00 0.00 ATOM 510 N GLU 66 25.020 32.091 51.517 1.00 0.00 ATOM 511 CA GLU 66 24.731 32.996 52.607 1.00 0.00 ATOM 512 CB GLU 66 23.245 32.914 52.991 1.00 0.00 ATOM 513 CG GLU 66 22.267 33.279 51.876 1.00 0.00 ATOM 514 CD GLU 66 22.216 34.769 51.585 1.00 0.00 ATOM 515 OE1 GLU 66 23.277 35.365 51.307 1.00 0.00 ATOM 516 OE2 GLU 66 21.108 35.348 51.628 1.00 0.00 ATOM 517 O GLU 66 26.042 31.603 54.055 1.00 0.00 ATOM 518 C GLU 66 25.846 32.736 53.614 1.00 0.00 ATOM 519 N GLU 67 26.576 33.787 53.977 1.00 0.00 ATOM 520 CA GLU 67 27.647 33.650 54.921 1.00 0.00 ATOM 521 CB GLU 67 28.152 35.010 55.401 1.00 0.00 ATOM 522 CG GLU 67 28.724 35.937 54.330 1.00 0.00 ATOM 523 CD GLU 67 27.720 36.887 53.731 1.00 0.00 ATOM 524 OE1 GLU 67 26.508 36.563 53.696 1.00 0.00 ATOM 525 OE2 GLU 67 28.119 37.982 53.276 1.00 0.00 ATOM 526 O GLU 67 28.019 32.244 56.850 1.00 0.00 ATOM 527 C GLU 67 27.219 32.948 56.232 1.00 0.00 ATOM 528 N ASP 68 25.968 33.147 56.639 1.00 0.00 ATOM 529 CA ASP 68 25.465 32.529 57.859 1.00 0.00 ATOM 530 CB ASP 68 24.068 33.047 58.159 1.00 0.00 ATOM 531 CG ASP 68 23.062 32.660 57.091 1.00 0.00 ATOM 532 OD1 ASP 68 23.145 33.288 56.017 1.00 0.00 ATOM 533 OD2 ASP 68 22.198 31.777 57.349 1.00 0.00 ATOM 534 O ASP 68 25.768 30.350 58.895 1.00 0.00 ATOM 535 C ASP 68 25.528 30.962 57.853 1.00 0.00 ATOM 536 N GLY 69 25.315 30.350 56.692 1.00 0.00 ATOM 537 CA GLY 69 25.357 28.896 56.583 1.00 0.00 ATOM 538 O GLY 69 26.696 27.166 55.622 1.00 0.00 ATOM 539 C GLY 69 26.623 28.355 55.930 1.00 0.00 ATOM 540 N VAL 70 27.633 29.203 55.711 1.00 0.00 ATOM 541 CA VAL 70 28.829 28.761 55.008 1.00 0.00 ATOM 542 CB VAL 70 29.751 29.999 54.719 1.00 0.00 ATOM 543 CG1 VAL 70 31.141 29.564 54.277 1.00 0.00 ATOM 544 CG2 VAL 70 29.102 30.913 53.702 1.00 0.00 ATOM 545 O VAL 70 30.089 26.737 55.281 1.00 0.00 ATOM 546 C VAL 70 29.591 27.724 55.825 1.00 0.00 ATOM 547 N GLU 71 29.681 27.947 57.133 1.00 0.00 ATOM 548 CA GLU 71 30.397 27.006 58.036 1.00 0.00 ATOM 549 CB GLU 71 30.424 27.560 59.459 1.00 0.00 ATOM 550 CG GLU 71 31.237 28.843 59.649 1.00 0.00 ATOM 551 CD GLU 71 32.736 28.628 59.611 1.00 0.00 ATOM 552 OE1 GLU 71 33.176 27.494 59.310 1.00 0.00 ATOM 553 OE2 GLU 71 33.474 29.604 59.884 1.00 0.00 ATOM 554 O GLU 71 30.380 24.602 57.895 1.00 0.00 ATOM 555 C GLU 71 29.710 25.631 57.993 1.00 0.00 ATOM 556 N TYR 72 28.384 25.624 58.066 1.00 0.00 ATOM 557 CA TYR 72 27.632 24.374 58.031 1.00 0.00 ATOM 558 CB TYR 72 26.132 24.663 58.288 1.00 0.00 ATOM 559 CG TYR 72 25.747 25.272 59.625 1.00 0.00 ATOM 560 CD1 TYR 72 24.505 25.872 59.756 1.00 0.00 ATOM 561 CD2 TYR 72 26.560 25.233 60.747 1.00 0.00 ATOM 562 CE1 TYR 72 24.101 26.450 60.955 1.00 0.00 ATOM 563 CE2 TYR 72 26.175 25.788 61.926 1.00 0.00 ATOM 564 CZ TYR 72 24.944 26.408 62.063 1.00 0.00 ATOM 565 OH TYR 72 24.572 27.001 63.249 1.00 0.00 ATOM 566 O TYR 72 28.077 22.453 56.663 1.00 0.00 ATOM 567 C TYR 72 27.870 23.667 56.701 1.00 0.00 ATOM 568 N GLN 73 27.841 24.426 55.611 1.00 0.00 ATOM 569 CA GLN 73 28.061 23.855 54.274 1.00 0.00 ATOM 570 CB GLN 73 27.867 24.915 53.214 1.00 0.00 ATOM 571 CG GLN 73 26.498 25.578 53.329 1.00 0.00 ATOM 572 CD GLN 73 26.311 26.740 52.377 1.00 0.00 ATOM 573 OE1 GLN 73 25.670 26.554 51.338 1.00 0.00 ATOM 574 NE2 GLN 73 26.851 27.907 52.691 1.00 0.00 ATOM 575 O GLN 73 29.690 22.131 53.683 1.00 0.00 ATOM 576 C GLN 73 29.522 23.242 54.185 1.00 0.00 ATOM 577 N ARG 74 30.521 23.975 54.669 1.00 0.00 ATOM 578 CA ARG 74 31.897 23.493 54.633 1.00 0.00 ATOM 579 CB ARG 74 32.863 24.522 55.153 1.00 0.00 ATOM 580 CG ARG 74 33.109 25.642 54.153 1.00 0.00 ATOM 581 CD ARG 74 34.010 26.736 54.706 1.00 0.00 ATOM 582 NE ARG 74 34.275 27.752 53.692 1.00 0.00 ATOM 583 CZ ARG 74 34.795 28.950 53.940 1.00 0.00 ATOM 584 NH1 ARG 74 35.113 29.297 55.181 1.00 0.00 ATOM 585 NH2 ARG 74 34.988 29.806 52.947 1.00 0.00 ATOM 586 O ARG 74 32.648 21.253 55.050 1.00 0.00 ATOM 587 C ARG 74 31.988 22.211 55.453 1.00 0.00 ATOM 588 N LYS 75 31.325 22.195 56.604 1.00 0.00 ATOM 589 CA LYS 75 31.333 20.992 57.504 1.00 0.00 ATOM 590 CB LYS 75 30.527 21.291 58.802 1.00 0.00 ATOM 591 CG LYS 75 30.463 20.146 59.845 1.00 0.00 ATOM 592 CD LYS 75 29.648 20.595 61.106 1.00 0.00 ATOM 593 CE LYS 75 29.564 19.473 62.156 1.00 0.00 ATOM 594 NZ LYS 75 28.582 19.760 63.270 1.00 0.00 ATOM 595 O LYS 75 31.173 18.713 56.779 1.00 0.00 ATOM 596 C LYS 75 30.674 19.838 56.760 1.00 0.00 ATOM 597 N LEU 76 29.551 20.117 56.108 1.00 0.00 ATOM 598 CA LEU 76 28.836 19.089 55.359 1.00 0.00 ATOM 599 CB LEU 76 27.591 19.679 54.719 1.00 0.00 ATOM 600 CG LEU 76 26.524 19.915 55.781 1.00 0.00 ATOM 601 CD1 LEU 76 25.439 20.793 55.171 1.00 0.00 ATOM 602 CD2 LEU 76 25.940 18.609 56.309 1.00 0.00 ATOM 603 O LEU 76 29.721 17.342 53.976 1.00 0.00 ATOM 604 C LEU 76 29.716 18.544 54.240 1.00 0.00 ATOM 605 N ARG 77 30.460 19.430 53.584 1.00 0.00 ATOM 606 CA ARG 77 31.339 19.020 52.500 1.00 0.00 ATOM 607 CB ARG 77 32.202 20.413 52.179 1.00 0.00 ATOM 608 CG ARG 77 32.792 20.644 50.818 1.00 0.00 ATOM 609 CD ARG 77 33.554 21.941 50.686 1.00 0.00 ATOM 610 NE ARG 77 34.684 21.999 51.602 1.00 0.00 ATOM 611 CZ ARG 77 35.546 23.002 51.694 1.00 0.00 ATOM 612 NH1 ARG 77 35.410 24.088 50.946 1.00 0.00 ATOM 613 NH2 ARG 77 36.549 22.929 52.556 1.00 0.00 ATOM 614 O ARG 77 32.686 17.036 52.480 1.00 0.00 ATOM 615 C ARG 77 32.418 18.094 53.049 1.00 0.00 ATOM 616 N GLU 78 33.035 18.493 54.157 1.00 0.00 ATOM 617 CA GLU 78 34.109 17.677 54.788 1.00 0.00 ATOM 618 CB GLU 78 34.631 18.401 56.067 1.00 0.00 ATOM 619 CG GLU 78 35.619 19.539 55.812 1.00 0.00 ATOM 620 CD GLU 78 36.917 19.057 55.185 1.00 0.00 ATOM 621 OE1 GLU 78 37.532 18.117 55.732 1.00 0.00 ATOM 622 OE2 GLU 78 37.329 19.614 54.142 1.00 0.00 ATOM 623 O GLU 78 34.327 15.306 55.096 1.00 0.00 ATOM 624 C GLU 78 33.606 16.298 55.204 1.00 0.00 ATOM 625 N GLU 79 32.367 16.239 55.685 1.00 0.00 ATOM 626 CA GLU 79 31.763 14.951 56.122 1.00 0.00 ATOM 627 CB GLU 79 30.594 15.222 57.103 1.00 0.00 ATOM 628 CG GLU 79 31.065 15.762 58.458 1.00 0.00 ATOM 629 CD GLU 79 29.933 16.300 59.304 1.00 0.00 ATOM 630 OE1 GLU 79 28.765 15.905 59.081 1.00 0.00 ATOM 631 OE2 GLU 79 30.202 17.140 60.182 1.00 0.00 ATOM 632 O GLU 79 31.393 12.846 55.031 1.00 0.00 ATOM 633 C GLU 79 31.300 14.073 54.964 1.00 0.00 ATOM 634 N TRP 80 30.806 14.700 53.902 1.00 0.00 ATOM 635 CA TRP 80 30.335 13.959 52.737 1.00 0.00 ATOM 636 CB TRP 80 30.482 14.997 51.452 1.00 0.00 ATOM 637 CG TRP 80 29.799 14.611 50.171 1.00 0.00 ATOM 638 CD1 TRP 80 30.256 13.729 49.232 1.00 0.00 ATOM 639 CD2 TRP 80 28.527 15.077 49.700 1.00 0.00 ATOM 640 CE2 TRP 80 28.281 14.439 48.462 1.00 0.00 ATOM 641 CE3 TRP 80 27.578 15.978 50.196 1.00 0.00 ATOM 642 NE1 TRP 80 29.353 13.626 48.198 1.00 0.00 ATOM 643 CZ2 TRP 80 27.118 14.675 47.714 1.00 0.00 ATOM 644 CZ3 TRP 80 26.420 16.207 49.458 1.00 0.00 ATOM 645 CH2 TRP 80 26.203 15.561 48.226 1.00 0.00 ATOM 646 O TRP 80 31.192 11.857 51.802 1.00 0.00 ATOM 647 C TRP 80 31.408 13.028 52.135 1.00 0.00 TER END