PFRMAT TS TARGET TR488 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 The provided model is MULTICOM-CLUSTER_TS5. The SAM-T08-server_TS2 METHOD model was quite similar (GDT 91.8%), but other server models were even METHOD more similar. Since this was a server-only target, I had no previous METHOD prediction work on this target to draw on. METHOD I did the prediction from scratch, and got a very similar model to the METHOD provided one, except for the loop around residue 14. METHOD METHOD The provided model has bad clashes, so I did an optimization run with METHOD undertaker to clean it up. I then copied residues K11-L18 from my METHOD initial model into the cleaned up model and tried optimizing that. METHOD METHOD In addition to the targeted loop, undertaker changed the C-terminus, METHOD trying to pack I93 and L95 tighter, adding a helix which was not METHOD predicted by the neural nets nor part of the provided model. METHOD METHOD Model METHOD 1 TR488.try6-opt3.pdb # < try5-opt3.gromacs0.repack-nonPC < try3-opt3.gromacs0 < chimera-try2-try1 METHOD This was the best scoring with various undertaker cost METHOD functions, with no detected clashes and only tiny chain breaks. METHOD METHOD 2 TR488.try6-opt3.gromacs0.repack-nonPC.pdb # < try5-opt3.gromacs0.repack-nonPC < try3-opt3.gromacs0 < chimera-try2-try1 METHOD This was the best scoring with the rosetta cost function. METHOD It is derived from the first model by doing a quick energy METHOD minimization with gromacs followed by repacking sidechains METHOD (except PRO and CYS) with rosetta. METHOD METHOD 3 TR488.try7-opt3.pdb # < try6-opt3.gromacs0.repack-nonPC < try5-opt3.gromacs0.repack-nonPC < try3-opt3.gromacs0 < chimera-try2-try1 METHOD This is a further optimization of model 2, but did not score METHOD as well as model 1. The failure to improve probably indicates METHOD approximate convergence of the optimization strategy being METHOD used---the local minimum for model 1 is difficult to beat. METHOD METHOD 4 TR488.try4-opt3.pdb # < try3-opt3.gromacs0 < chimera-try2-try1 METHOD This is an earlier optimization that was not selected in METHOD subsequent optimization runs. It has a slightly different C-terminus. METHOD METHOD 5 TR488.try2-opt3.gromacs0.repack-nonPC.pdb # < TR488 METHOD This was optimized directly from the provided model, without METHOD replacing the targeted loop. It has already changed the METHOD C-terminal conformation. REMARK 6 REMARK 6 TR488 model 4 Sat Aug 16 10:54:17 2008 MODEL 4 PARENT N/A ATOM 1 N SER 1 25.054 33.363 39.486 1.00 0.00 ATOM 2 CA SER 1 23.799 32.621 39.325 1.00 0.00 ATOM 3 CB SER 1 22.583 33.492 39.641 1.00 0.00 ATOM 4 OG SER 1 22.538 34.557 38.701 1.00 0.00 ATOM 5 O SER 1 24.343 32.650 36.990 1.00 0.00 ATOM 6 C SER 1 23.660 32.173 37.884 1.00 0.00 ATOM 7 N MET 2 22.750 31.217 37.713 1.00 0.00 ATOM 8 CA MET 2 22.431 30.714 36.373 1.00 0.00 ATOM 9 CB MET 2 21.488 29.515 36.446 1.00 0.00 ATOM 10 CG MET 2 22.195 28.323 37.098 1.00 0.00 ATOM 11 SD MET 2 21.171 26.816 37.157 1.00 0.00 ATOM 12 CE MET 2 21.492 26.286 35.494 1.00 0.00 ATOM 13 O MET 2 21.099 32.701 36.056 1.00 0.00 ATOM 14 C MET 2 21.797 31.834 35.544 1.00 0.00 ATOM 15 N GLU 3 22.170 31.820 34.284 1.00 0.00 ATOM 16 CA GLU 3 21.673 32.800 33.321 1.00 0.00 ATOM 17 CB GLU 3 22.858 33.600 32.805 1.00 0.00 ATOM 18 CG GLU 3 23.546 34.432 33.894 1.00 0.00 ATOM 19 CD GLU 3 22.744 35.647 34.330 1.00 0.00 ATOM 20 OE1 GLU 3 21.820 35.947 33.554 1.00 0.00 ATOM 21 OE2 GLU 3 23.154 36.351 35.282 1.00 0.00 ATOM 22 O GLU 3 21.607 31.089 31.644 1.00 0.00 ATOM 23 C GLU 3 21.043 32.061 32.149 1.00 0.00 ATOM 24 N ILE 4 19.908 32.510 31.750 1.00 0.00 ATOM 25 CA ILE 4 19.222 31.897 30.623 1.00 0.00 ATOM 26 CB ILE 4 17.743 31.812 30.984 1.00 0.00 ATOM 27 CG1 ILE 4 17.533 31.010 32.279 1.00 0.00 ATOM 28 CG2 ILE 4 17.022 31.108 29.855 1.00 0.00 ATOM 29 CD1 ILE 4 16.101 31.105 32.823 1.00 0.00 ATOM 30 O ILE 4 19.530 33.976 29.415 1.00 0.00 ATOM 31 C ILE 4 19.507 32.740 29.384 1.00 0.00 ATOM 32 N LEU 5 19.752 32.027 28.304 1.00 0.00 ATOM 33 CA LEU 5 20.031 32.647 27.007 1.00 0.00 ATOM 34 CB LEU 5 21.463 32.356 26.578 1.00 0.00 ATOM 35 CG LEU 5 21.849 32.776 25.162 1.00 0.00 ATOM 36 CD1 LEU 5 21.840 34.293 25.030 1.00 0.00 ATOM 37 CD2 LEU 5 23.189 32.189 24.770 1.00 0.00 ATOM 38 O LEU 5 18.995 30.823 25.859 1.00 0.00 ATOM 39 C LEU 5 19.120 32.047 25.940 1.00 0.00 ATOM 40 N GLN 6 18.718 32.909 25.019 1.00 0.00 ATOM 41 CA GLN 6 18.011 32.461 23.820 1.00 0.00 ATOM 42 CB GLN 6 16.902 33.429 23.460 1.00 0.00 ATOM 43 CG GLN 6 16.104 32.901 22.259 1.00 0.00 ATOM 44 CD GLN 6 15.004 33.889 21.899 1.00 0.00 ATOM 45 OE1 GLN 6 14.846 34.948 22.460 1.00 0.00 ATOM 46 NE2 GLN 6 14.278 33.579 20.863 1.00 0.00 ATOM 47 O GLN 6 19.666 33.368 22.303 1.00 0.00 ATOM 48 C GLN 6 18.981 32.405 22.651 1.00 0.00 ATOM 49 N VAL 7 19.054 31.210 22.106 1.00 0.00 ATOM 50 CA VAL 7 19.940 30.943 20.970 1.00 0.00 ATOM 51 CB VAL 7 21.061 29.957 21.389 1.00 0.00 ATOM 52 CG1 VAL 7 22.024 29.687 20.271 1.00 0.00 ATOM 53 CG2 VAL 7 21.808 30.417 22.706 1.00 0.00 ATOM 54 O VAL 7 18.369 29.493 19.902 1.00 0.00 ATOM 55 C VAL 7 19.098 30.481 19.799 1.00 0.00 ATOM 56 N ALA 8 19.234 31.178 18.714 1.00 0.00 ATOM 57 CA ALA 8 18.503 30.841 17.500 1.00 0.00 ATOM 58 CB ALA 8 17.890 32.103 16.928 1.00 0.00 ATOM 59 O ALA 8 20.386 30.959 16.013 1.00 0.00 ATOM 60 C ALA 8 19.505 30.262 16.510 1.00 0.00 ATOM 61 N LEU 9 19.190 29.046 16.105 1.00 0.00 ATOM 62 CA LEU 9 20.038 28.340 15.152 1.00 0.00 ATOM 63 CB LEU 9 20.432 26.958 15.696 1.00 0.00 ATOM 64 CG LEU 9 21.134 26.993 17.044 1.00 0.00 ATOM 65 CD1 LEU 9 21.409 25.593 17.560 1.00 0.00 ATOM 66 CD2 LEU 9 22.501 27.652 16.931 1.00 0.00 ATOM 67 O LEU 9 18.123 27.889 13.779 1.00 0.00 ATOM 68 C LEU 9 19.311 28.210 13.818 1.00 0.00 ATOM 69 N HIS 10 20.025 28.463 12.725 1.00 0.00 ATOM 70 CA HIS 10 19.435 28.367 11.417 1.00 0.00 ATOM 71 CB HIS 10 19.629 29.671 10.623 1.00 0.00 ATOM 72 CG HIS 10 19.448 30.898 11.463 1.00 0.00 ATOM 73 CD2 HIS 10 18.343 31.639 11.732 1.00 0.00 ATOM 74 ND1 HIS 10 20.475 31.460 12.200 1.00 0.00 ATOM 75 CE1 HIS 10 20.023 32.511 12.854 1.00 0.00 ATOM 76 NE2 HIS 10 18.734 32.647 12.582 1.00 0.00 ATOM 77 O HIS 10 21.174 27.167 10.272 1.00 0.00 ATOM 78 C HIS 10 20.040 27.124 10.755 1.00 0.00 ATOM 79 N LYS 11 19.278 25.973 10.772 1.00 0.00 ATOM 80 CA LYS 11 19.729 24.707 10.183 1.00 0.00 ATOM 81 CB LYS 11 19.469 23.453 11.007 1.00 0.00 ATOM 82 CG LYS 11 18.157 23.311 11.732 1.00 0.00 ATOM 83 CD LYS 11 18.377 22.078 12.601 1.00 0.00 ATOM 84 CE LYS 11 17.014 21.737 13.152 1.00 0.00 ATOM 85 NZ LYS 11 17.058 20.511 13.941 1.00 0.00 ATOM 86 O LYS 11 19.470 23.219 8.317 1.00 0.00 ATOM 87 C LYS 11 19.102 24.267 8.861 1.00 0.00 ATOM 88 N ARG 12 18.172 24.995 8.343 1.00 0.00 ATOM 89 CA ARG 12 17.449 24.671 7.111 1.00 0.00 ATOM 90 CB ARG 12 16.342 25.698 6.893 1.00 0.00 ATOM 91 CG ARG 12 15.384 25.460 5.729 1.00 0.00 ATOM 92 CD ARG 12 14.733 24.079 5.694 1.00 0.00 ATOM 93 NE ARG 12 13.934 23.835 6.893 1.00 0.00 ATOM 94 CZ ARG 12 13.482 22.641 7.242 1.00 0.00 ATOM 95 NH1 ARG 12 12.887 22.515 8.387 1.00 0.00 ATOM 96 NH2 ARG 12 13.506 21.595 6.428 1.00 0.00 ATOM 97 O ARG 12 17.835 24.041 4.829 1.00 0.00 ATOM 98 C ARG 12 18.319 24.479 5.874 1.00 0.00 ATOM 99 N ASP 13 19.602 24.806 5.992 1.00 0.00 ATOM 100 CA ASP 13 20.556 24.660 4.852 1.00 0.00 ATOM 101 CB ASP 13 21.432 26.008 4.820 1.00 0.00 ATOM 102 CG ASP 13 22.157 26.243 6.137 1.00 0.00 ATOM 103 OD1 ASP 13 21.614 25.906 7.213 1.00 0.00 ATOM 104 OD2 ASP 13 23.276 26.798 6.092 1.00 0.00 ATOM 105 O ASP 13 21.913 22.964 3.837 1.00 0.00 ATOM 106 C ASP 13 21.289 23.326 4.835 1.00 0.00 ATOM 107 N SER 14 21.211 22.594 5.943 1.00 0.00 ATOM 108 CA SER 14 21.871 21.298 6.038 1.00 0.00 ATOM 109 CB SER 14 23.180 21.401 6.815 1.00 0.00 ATOM 110 OG SER 14 24.047 22.317 6.166 1.00 0.00 ATOM 111 O SER 14 21.135 19.884 7.802 1.00 0.00 ATOM 112 C SER 14 20.977 20.263 6.641 1.00 0.00 ATOM 113 N GLY 15 20.015 19.791 5.854 1.00 0.00 ATOM 114 CA GLY 15 19.080 18.776 6.327 1.00 0.00 ATOM 115 O GLY 15 17.974 20.062 8.017 1.00 0.00 ATOM 116 C GLY 15 18.572 19.033 7.730 1.00 0.00 ATOM 117 N GLU 16 18.796 18.075 8.589 1.00 0.00 ATOM 118 CA GLU 16 18.370 18.213 9.980 1.00 0.00 ATOM 119 CB GLU 16 17.109 17.327 10.109 1.00 0.00 ATOM 120 CG GLU 16 16.052 17.600 9.001 1.00 0.00 ATOM 121 CD GLU 16 14.889 16.598 8.910 1.00 0.00 ATOM 122 OE1 GLU 16 14.866 15.796 7.961 1.00 0.00 ATOM 123 OE2 GLU 16 13.960 16.728 9.741 1.00 0.00 ATOM 124 O GLU 16 19.695 17.186 11.785 1.00 0.00 ATOM 125 C GLU 16 19.600 18.044 10.901 1.00 0.00 ATOM 126 N GLN 17 20.556 18.936 10.656 1.00 0.00 ATOM 127 CA GLN 17 21.823 18.956 11.388 1.00 0.00 ATOM 128 CB GLN 17 22.839 18.048 10.487 1.00 0.00 ATOM 129 CG GLN 17 22.373 16.676 10.046 1.00 0.00 ATOM 130 CD GLN 17 22.363 15.659 11.188 1.00 0.00 ATOM 131 OE1 GLN 17 23.374 15.446 11.865 1.00 0.00 ATOM 132 NE2 GLN 17 21.219 15.011 11.391 1.00 0.00 ATOM 133 O GLN 17 22.790 21.146 11.744 1.00 0.00 ATOM 134 C GLN 17 22.043 20.253 12.136 1.00 0.00 ATOM 135 N LEU 18 21.534 20.202 13.352 1.00 0.00 ATOM 136 CA LEU 18 21.753 21.300 14.302 1.00 0.00 ATOM 137 CB LEU 18 20.740 21.179 15.434 1.00 0.00 ATOM 138 CG LEU 18 20.530 22.492 16.203 1.00 0.00 ATOM 139 CD1 LEU 18 19.941 23.579 15.323 1.00 0.00 ATOM 140 CD2 LEU 18 19.468 22.329 17.274 1.00 0.00 ATOM 141 O LEU 18 23.712 22.397 15.227 1.00 0.00 ATOM 142 C LEU 18 23.229 21.365 14.764 1.00 0.00 ATOM 143 N GLY 19 23.914 20.244 14.564 1.00 0.00 ATOM 144 CA GLY 19 25.335 20.081 14.912 1.00 0.00 ATOM 145 O GLY 19 26.499 20.674 16.923 1.00 0.00 ATOM 146 C GLY 19 25.536 20.108 16.418 1.00 0.00 ATOM 147 N ILE 20 24.594 19.480 17.114 1.00 0.00 ATOM 148 CA ILE 20 24.618 19.422 18.574 1.00 0.00 ATOM 149 CB ILE 20 23.670 20.519 19.079 1.00 0.00 ATOM 150 CG1 ILE 20 23.990 20.805 20.523 1.00 0.00 ATOM 151 CG2 ILE 20 22.174 20.188 18.916 1.00 0.00 ATOM 152 CD1 ILE 20 23.231 22.041 20.969 1.00 0.00 ATOM 153 O ILE 20 23.270 17.439 18.531 1.00 0.00 ATOM 154 C ILE 20 24.168 18.063 19.098 1.00 0.00 ATOM 155 N LYS 21 24.791 17.606 20.179 1.00 0.00 ATOM 156 CA LYS 21 24.441 16.311 20.771 1.00 0.00 ATOM 157 CB LYS 21 25.609 15.315 20.548 1.00 0.00 ATOM 158 CG LYS 21 25.894 14.976 19.090 1.00 0.00 ATOM 159 CD LYS 21 24.717 14.232 18.464 1.00 0.00 ATOM 160 CE LYS 21 24.982 13.847 17.013 1.00 0.00 ATOM 161 NZ LYS 21 25.146 15.043 16.146 1.00 0.00 ATOM 162 O LYS 21 24.708 17.249 22.963 1.00 0.00 ATOM 163 C LYS 21 23.997 16.591 22.202 1.00 0.00 ATOM 164 N LEU 22 22.820 16.093 22.567 1.00 0.00 ATOM 165 CA LEU 22 22.314 16.297 23.887 1.00 0.00 ATOM 166 CB LEU 22 20.894 16.822 23.808 1.00 0.00 ATOM 167 CG LEU 22 20.742 18.179 23.121 1.00 0.00 ATOM 168 CD1 LEU 22 19.262 18.532 23.190 1.00 0.00 ATOM 169 CD2 LEU 22 21.485 19.277 23.857 1.00 0.00 ATOM 170 O LEU 22 22.280 13.906 24.076 1.00 0.00 ATOM 171 C LEU 22 22.308 14.986 24.666 1.00 0.00 ATOM 172 N VAL 23 22.334 15.082 25.991 1.00 0.00 ATOM 173 CA VAL 23 22.329 13.898 26.831 1.00 0.00 ATOM 174 CB VAL 23 23.766 13.439 27.127 1.00 0.00 ATOM 175 CG1 VAL 23 24.601 14.481 27.888 1.00 0.00 ATOM 176 CG2 VAL 23 23.782 12.089 27.852 1.00 0.00 ATOM 177 O VAL 23 21.510 15.369 28.566 1.00 0.00 ATOM 178 C VAL 23 21.526 14.227 28.097 1.00 0.00 ATOM 179 N ARG 24 20.972 13.171 28.690 1.00 0.00 ATOM 180 CA ARG 24 20.325 13.280 30.006 1.00 0.00 ATOM 181 CB ARG 24 19.145 12.327 30.243 1.00 0.00 ATOM 182 CG ARG 24 19.525 10.841 30.276 1.00 0.00 ATOM 183 CD ARG 24 18.504 9.998 31.019 1.00 0.00 ATOM 184 NE ARG 24 19.066 8.657 31.198 1.00 0.00 ATOM 185 CZ ARG 24 19.109 7.732 30.239 1.00 0.00 ATOM 186 NH1 ARG 24 18.713 8.004 29.017 1.00 0.00 ATOM 187 NH2 ARG 24 19.539 6.515 30.473 1.00 0.00 ATOM 188 O ARG 24 22.124 11.989 30.890 1.00 0.00 ATOM 189 C ARG 24 21.329 12.902 31.083 1.00 0.00 ATOM 190 N ARG 25 21.190 13.549 32.268 1.00 0.00 ATOM 191 CA ARG 25 22.127 13.280 33.347 1.00 0.00 ATOM 192 CB ARG 25 22.561 14.584 33.998 1.00 0.00 ATOM 193 CG ARG 25 23.368 15.430 33.020 1.00 0.00 ATOM 194 CD ARG 25 24.159 16.558 33.693 1.00 0.00 ATOM 195 NE ARG 25 25.503 16.072 34.024 1.00 0.00 ATOM 196 CZ ARG 25 26.288 16.583 34.976 1.00 0.00 ATOM 197 NH1 ARG 25 25.871 17.603 35.715 1.00 0.00 ATOM 198 NH2 ARG 25 27.410 15.971 35.339 1.00 0.00 ATOM 199 O ARG 25 20.306 12.430 34.687 1.00 0.00 ATOM 200 C ARG 25 21.510 12.373 34.408 1.00 0.00 ATOM 201 N THR 26 22.381 11.562 34.990 1.00 0.00 ATOM 202 CA THR 26 21.992 10.631 36.076 1.00 0.00 ATOM 203 CB THR 26 23.181 9.784 36.585 1.00 0.00 ATOM 204 CG2 THR 26 22.797 8.777 37.658 1.00 0.00 ATOM 205 OG1 THR 26 23.818 9.135 35.483 1.00 0.00 ATOM 206 O THR 26 20.360 10.942 37.771 1.00 0.00 ATOM 207 C THR 26 21.390 11.364 37.277 1.00 0.00 ATOM 208 N ASP 27 22.055 12.425 37.724 1.00 0.00 ATOM 209 CA ASP 27 21.659 13.108 38.981 1.00 0.00 ATOM 210 CB ASP 27 22.929 13.333 39.779 1.00 0.00 ATOM 211 CG ASP 27 23.878 14.358 39.221 1.00 0.00 ATOM 212 OD1 ASP 27 23.592 14.993 38.191 1.00 0.00 ATOM 213 OD2 ASP 27 24.931 14.544 39.862 1.00 0.00 ATOM 214 O ASP 27 20.617 15.151 39.666 1.00 0.00 ATOM 215 C ASP 27 20.871 14.382 38.738 1.00 0.00 ATOM 216 N GLU 28 20.481 14.607 37.488 1.00 0.00 ATOM 217 CA GLU 28 19.715 15.798 37.139 1.00 0.00 ATOM 218 CB GLU 28 20.653 16.850 36.528 1.00 0.00 ATOM 219 CG GLU 28 21.798 17.260 37.456 1.00 0.00 ATOM 220 CD GLU 28 21.308 17.872 38.769 1.00 0.00 ATOM 221 OE1 GLU 28 20.043 17.996 38.991 1.00 0.00 ATOM 222 OE2 GLU 28 22.159 18.264 39.656 1.00 0.00 ATOM 223 O GLU 28 18.773 14.536 35.323 1.00 0.00 ATOM 224 C GLU 28 18.604 15.435 36.148 1.00 0.00 ATOM 225 N PRO 29 17.453 16.205 36.184 1.00 0.00 ATOM 226 CA PRO 29 16.305 15.792 35.372 1.00 0.00 ATOM 227 CB PRO 29 15.116 16.344 36.147 1.00 0.00 ATOM 228 CG PRO 29 15.661 17.569 36.795 1.00 0.00 ATOM 229 CD PRO 29 17.062 17.195 37.205 1.00 0.00 ATOM 230 O PRO 29 15.636 15.628 33.091 1.00 0.00 ATOM 231 C PRO 29 16.312 16.247 33.906 1.00 0.00 ATOM 232 N GLY 30 17.065 17.275 33.538 1.00 0.00 ATOM 233 CA GLY 30 16.900 17.877 32.214 1.00 0.00 ATOM 234 O GLY 30 18.623 16.399 31.410 1.00 0.00 ATOM 235 C GLY 30 17.856 17.331 31.157 1.00 0.00 ATOM 236 N VAL 31 17.762 18.065 30.011 1.00 0.00 ATOM 237 CA VAL 31 18.679 17.691 28.908 1.00 0.00 ATOM 238 CB VAL 31 17.854 17.665 27.617 1.00 0.00 ATOM 239 CG1 VAL 31 18.729 17.262 26.443 1.00 0.00 ATOM 240 CG2 VAL 31 16.720 16.650 27.701 1.00 0.00 ATOM 241 O VAL 31 19.542 19.941 28.998 1.00 0.00 ATOM 242 C VAL 31 19.782 18.749 28.831 1.00 0.00 ATOM 243 N PHE 32 20.974 18.254 28.530 1.00 0.00 ATOM 244 CA PHE 32 22.166 19.108 28.447 1.00 0.00 ATOM 245 CB PHE 32 23.155 18.713 29.544 1.00 0.00 ATOM 246 CG PHE 32 22.504 18.850 30.913 1.00 0.00 ATOM 247 CD1 PHE 32 21.754 17.814 31.442 1.00 0.00 ATOM 248 CD2 PHE 32 22.622 20.037 31.613 1.00 0.00 ATOM 249 CE1 PHE 32 21.131 17.946 32.673 1.00 0.00 ATOM 250 CE2 PHE 32 22.000 20.158 32.845 1.00 0.00 ATOM 251 CZ PHE 32 21.258 19.122 33.384 1.00 0.00 ATOM 252 O PHE 32 22.754 17.848 26.497 1.00 0.00 ATOM 253 C PHE 32 22.845 18.922 27.101 1.00 0.00 ATOM 254 N ILE 33 23.587 19.943 26.702 1.00 0.00 ATOM 255 CA ILE 33 24.391 19.858 25.469 1.00 0.00 ATOM 256 CB ILE 33 24.672 21.230 24.848 1.00 0.00 ATOM 257 CG1 ILE 33 23.360 21.962 24.540 1.00 0.00 ATOM 258 CG2 ILE 33 25.448 21.013 23.550 1.00 0.00 ATOM 259 CD1 ILE 33 23.497 23.437 24.167 1.00 0.00 ATOM 260 O ILE 33 26.538 19.590 26.520 1.00 0.00 ATOM 261 C ILE 33 25.693 19.106 25.779 1.00 0.00 ATOM 262 N LEU 34 25.765 17.892 25.251 1.00 0.00 ATOM 263 CA LEU 34 26.967 17.062 25.346 1.00 0.00 ATOM 264 CB LEU 34 26.696 15.636 24.940 1.00 0.00 ATOM 265 CG LEU 34 27.879 14.673 24.988 1.00 0.00 ATOM 266 CD1 LEU 34 28.513 14.551 26.372 1.00 0.00 ATOM 267 CD2 LEU 34 27.399 13.344 24.472 1.00 0.00 ATOM 268 O LEU 34 29.228 17.684 24.921 1.00 0.00 ATOM 269 C LEU 34 28.092 17.643 24.483 1.00 0.00 ATOM 270 N ASP 35 27.847 17.799 23.189 1.00 0.00 ATOM 271 CA ASP 35 28.905 18.244 22.275 1.00 0.00 ATOM 272 CB ASP 35 29.567 17.043 21.592 1.00 0.00 ATOM 273 CG ASP 35 30.916 17.351 20.927 1.00 0.00 ATOM 274 OD1 ASP 35 31.472 18.450 21.136 1.00 0.00 ATOM 275 OD2 ASP 35 31.446 16.387 20.337 1.00 0.00 ATOM 276 O ASP 35 27.165 19.071 20.855 1.00 0.00 ATOM 277 C ASP 35 28.325 19.195 21.205 1.00 0.00 ATOM 278 N LEU 36 29.220 20.043 20.733 1.00 0.00 ATOM 279 CA LEU 36 28.859 20.932 19.615 1.00 0.00 ATOM 280 CB LEU 36 29.033 22.414 19.966 1.00 0.00 ATOM 281 CG LEU 36 28.017 22.894 20.989 1.00 0.00 ATOM 282 CD1 LEU 36 28.367 24.316 21.412 1.00 0.00 ATOM 283 CD2 LEU 36 26.633 22.956 20.372 1.00 0.00 ATOM 284 O LEU 36 31.012 20.648 18.562 1.00 0.00 ATOM 285 C LEU 36 29.794 20.567 18.463 1.00 0.00 ATOM 286 N LEU 37 29.171 20.116 17.381 1.00 0.00 ATOM 287 CA LEU 37 29.929 19.753 16.178 1.00 0.00 ATOM 288 CB LEU 37 29.009 19.148 15.126 1.00 0.00 ATOM 289 CG LEU 37 28.282 17.878 15.555 1.00 0.00 ATOM 290 CD1 LEU 37 27.523 17.343 14.349 1.00 0.00 ATOM 291 CD2 LEU 37 29.200 16.812 16.135 1.00 0.00 ATOM 292 O LEU 37 29.921 21.998 15.396 1.00 0.00 ATOM 293 C LEU 37 30.568 20.967 15.585 1.00 0.00 ATOM 294 N GLU 38 31.857 20.859 15.280 1.00 0.00 ATOM 295 CA GLU 38 32.591 21.974 14.692 1.00 0.00 ATOM 296 CB GLU 38 34.097 21.750 14.719 1.00 0.00 ATOM 297 CG GLU 38 34.601 20.536 13.947 1.00 0.00 ATOM 298 CD GLU 38 36.116 20.457 14.079 1.00 0.00 ATOM 299 OE1 GLU 38 36.773 21.511 14.202 1.00 0.00 ATOM 300 OE2 GLU 38 36.589 19.314 14.144 1.00 0.00 ATOM 301 O GLU 38 31.710 21.255 12.569 1.00 0.00 ATOM 302 C GLU 38 32.032 22.209 13.279 1.00 0.00 ATOM 303 N GLY 39 31.925 23.473 12.882 1.00 0.00 ATOM 304 CA GLY 39 31.410 23.807 11.559 1.00 0.00 ATOM 305 O GLY 39 29.334 23.868 10.359 1.00 0.00 ATOM 306 C GLY 39 29.900 23.644 11.430 1.00 0.00 ATOM 307 N GLY 40 29.248 23.256 12.522 1.00 0.00 ATOM 308 CA GLY 40 27.792 23.070 12.516 1.00 0.00 ATOM 309 O GLY 40 27.738 25.396 13.043 1.00 0.00 ATOM 310 C GLY 40 27.095 24.377 12.793 1.00 0.00 ATOM 311 N LEU 41 25.767 24.355 12.753 1.00 0.00 ATOM 312 CA LEU 41 24.983 25.558 13.008 1.00 0.00 ATOM 313 CB LEU 41 23.525 25.308 13.058 1.00 0.00 ATOM 314 CG LEU 41 23.056 24.310 12.069 1.00 0.00 ATOM 315 CD1 LEU 41 21.758 24.226 12.784 1.00 0.00 ATOM 316 CD2 LEU 41 22.981 24.788 10.620 1.00 0.00 ATOM 317 O LEU 41 25.412 27.286 14.621 1.00 0.00 ATOM 318 C LEU 41 25.232 26.086 14.417 1.00 0.00 ATOM 319 N ALA 42 25.211 25.193 15.372 1.00 0.00 ATOM 320 CA ALA 42 25.431 25.573 16.761 1.00 0.00 ATOM 321 CB ALA 42 25.250 24.328 17.605 1.00 0.00 ATOM 322 O ALA 42 26.965 27.302 17.462 1.00 0.00 ATOM 323 C ALA 42 26.823 26.242 16.850 1.00 0.00 ATOM 324 N ALA 43 27.828 25.620 16.243 1.00 0.00 ATOM 325 CA ALA 43 29.179 26.168 16.264 1.00 0.00 ATOM 326 CB ALA 43 30.133 25.207 15.546 1.00 0.00 ATOM 327 O ALA 43 29.874 28.462 16.096 1.00 0.00 ATOM 328 C ALA 43 29.204 27.549 15.609 1.00 0.00 ATOM 329 N GLN 44 28.475 27.699 14.508 1.00 0.00 ATOM 330 CA GLN 44 28.423 28.975 13.803 1.00 0.00 ATOM 331 CB GLN 44 27.538 28.921 12.579 1.00 0.00 ATOM 332 CG GLN 44 28.066 27.937 11.559 1.00 0.00 ATOM 333 CD GLN 44 29.548 28.134 11.281 1.00 0.00 ATOM 334 OE1 GLN 44 30.372 27.239 11.435 1.00 0.00 ATOM 335 NE2 GLN 44 29.886 29.277 10.767 1.00 0.00 ATOM 336 O GLN 44 28.389 31.156 14.802 1.00 0.00 ATOM 337 C GLN 44 27.836 30.061 14.699 1.00 0.00 ATOM 338 N ASP 45 26.717 29.755 15.348 1.00 0.00 ATOM 339 CA ASP 45 26.071 30.714 16.231 1.00 0.00 ATOM 340 CB ASP 45 24.842 30.115 16.915 1.00 0.00 ATOM 341 CG ASP 45 23.934 31.221 17.483 1.00 0.00 ATOM 342 OD1 ASP 45 24.461 32.208 18.003 1.00 0.00 ATOM 343 OD2 ASP 45 22.694 31.110 17.421 1.00 0.00 ATOM 344 O ASP 45 27.113 32.314 17.661 1.00 0.00 ATOM 345 C ASP 45 27.024 31.134 17.319 1.00 0.00 ATOM 346 N GLY 46 27.749 30.167 17.871 1.00 0.00 ATOM 347 CA GLY 46 28.708 30.453 18.932 1.00 0.00 ATOM 348 O GLY 46 28.870 30.605 21.302 1.00 0.00 ATOM 349 C GLY 46 28.120 30.581 20.330 1.00 0.00 ATOM 350 N ARG 47 26.790 30.681 20.437 1.00 0.00 ATOM 351 CA ARG 47 26.193 30.935 21.754 1.00 0.00 ATOM 352 CB ARG 47 24.764 31.427 21.604 1.00 0.00 ATOM 353 CG ARG 47 24.680 32.771 20.919 1.00 0.00 ATOM 354 CD ARG 47 23.202 33.111 20.722 1.00 0.00 ATOM 355 NE ARG 47 23.121 34.244 19.795 1.00 0.00 ATOM 356 CZ ARG 47 22.124 34.502 18.970 1.00 0.00 ATOM 357 NH1 ARG 47 21.064 33.724 18.959 1.00 0.00 ATOM 358 NH2 ARG 47 22.112 35.580 18.210 1.00 0.00 ATOM 359 O ARG 47 26.285 29.712 23.811 1.00 0.00 ATOM 360 C ARG 47 26.080 29.665 22.594 1.00 0.00 ATOM 361 N LEU 48 25.770 28.552 21.973 1.00 0.00 ATOM 362 CA LEU 48 25.697 27.288 22.695 1.00 0.00 ATOM 363 CB LEU 48 25.150 26.166 21.806 1.00 0.00 ATOM 364 CG LEU 48 23.777 26.488 21.217 1.00 0.00 ATOM 365 CD1 LEU 48 23.285 25.318 20.395 1.00 0.00 ATOM 366 CD2 LEU 48 22.740 26.748 22.304 1.00 0.00 ATOM 367 O LEU 48 28.114 27.217 22.622 1.00 0.00 ATOM 368 C LEU 48 27.075 26.914 23.206 1.00 0.00 ATOM 369 N SER 49 27.034 26.192 24.301 1.00 0.00 ATOM 370 CA SER 49 28.253 25.605 24.831 1.00 0.00 ATOM 371 CB SER 49 28.893 26.522 25.877 1.00 0.00 ATOM 372 OG SER 49 28.122 26.503 27.060 1.00 0.00 ATOM 373 O SER 49 26.775 23.907 25.644 1.00 0.00 ATOM 374 C SER 49 27.947 24.259 25.482 1.00 0.00 ATOM 375 N SER 50 29.022 23.549 25.746 1.00 0.00 ATOM 376 CA SER 50 28.784 22.251 26.364 1.00 0.00 ATOM 377 CB SER 50 30.043 21.474 26.492 1.00 0.00 ATOM 378 OG SER 50 30.963 22.163 27.300 1.00 0.00 ATOM 379 O SER 50 28.612 23.539 28.381 1.00 0.00 ATOM 380 C SER 50 28.317 22.497 27.794 1.00 0.00 ATOM 381 N ASN 51 27.588 21.536 28.355 1.00 0.00 ATOM 382 CA ASN 51 27.097 21.665 29.709 1.00 0.00 ATOM 383 CB ASN 51 28.218 21.988 30.701 1.00 0.00 ATOM 384 CG ASN 51 29.239 20.859 30.679 1.00 0.00 ATOM 385 ND2 ASN 51 28.773 19.653 30.571 1.00 0.00 ATOM 386 OD1 ASN 51 30.421 21.023 30.531 1.00 0.00 ATOM 387 O ASN 51 25.543 22.876 31.057 1.00 0.00 ATOM 388 C ASN 51 26.013 22.707 29.921 1.00 0.00 ATOM 389 N ASP 52 25.570 23.327 28.845 1.00 0.00 ATOM 390 CA ASP 52 24.370 24.143 28.984 1.00 0.00 ATOM 391 CB ASP 52 24.229 25.202 27.899 1.00 0.00 ATOM 392 CG ASP 52 25.393 26.197 27.901 1.00 0.00 ATOM 393 OD1 ASP 52 25.582 26.733 26.797 1.00 0.00 ATOM 394 OD2 ASP 52 26.041 26.415 28.951 1.00 0.00 ATOM 395 O ASP 52 23.150 22.150 28.390 1.00 0.00 ATOM 396 C ASP 52 23.161 23.213 29.027 1.00 0.00 ATOM 397 N ARG 53 22.150 23.647 29.699 1.00 0.00 ATOM 398 CA ARG 53 20.922 22.879 29.801 1.00 0.00 ATOM 399 CB ARG 53 20.392 22.816 31.226 1.00 0.00 ATOM 400 CG ARG 53 20.148 24.186 31.823 1.00 0.00 ATOM 401 CD ARG 53 19.716 24.073 33.265 1.00 0.00 ATOM 402 NE ARG 53 18.354 23.573 33.344 1.00 0.00 ATOM 403 CZ ARG 53 17.798 23.239 34.487 1.00 0.00 ATOM 404 NH1 ARG 53 18.437 23.240 35.649 1.00 0.00 ATOM 405 NH2 ARG 53 16.523 22.965 34.480 1.00 0.00 ATOM 406 O ARG 53 19.730 24.709 28.809 1.00 0.00 ATOM 407 C ARG 53 19.889 23.489 28.861 1.00 0.00 ATOM 408 N VAL 54 19.187 22.639 28.117 1.00 0.00 ATOM 409 CA VAL 54 18.187 23.110 27.201 1.00 0.00 ATOM 410 CB VAL 54 18.231 22.343 25.850 1.00 0.00 ATOM 411 CG1 VAL 54 17.269 22.921 24.851 1.00 0.00 ATOM 412 CG2 VAL 54 19.614 22.331 25.273 1.00 0.00 ATOM 413 O VAL 54 16.347 21.999 28.266 1.00 0.00 ATOM 414 C VAL 54 16.864 23.074 27.958 1.00 0.00 ATOM 415 N LEU 55 16.317 24.249 28.254 1.00 0.00 ATOM 416 CA LEU 55 15.077 24.323 28.960 1.00 0.00 ATOM 417 CB LEU 55 14.927 25.664 29.668 1.00 0.00 ATOM 418 CG LEU 55 15.848 25.761 30.861 1.00 0.00 ATOM 419 CD1 LEU 55 15.712 27.194 31.347 1.00 0.00 ATOM 420 CD2 LEU 55 15.459 24.779 31.982 1.00 0.00 ATOM 421 O LEU 55 12.849 23.584 28.467 1.00 0.00 ATOM 422 C LEU 55 13.839 24.204 28.079 1.00 0.00 ATOM 423 N ALA 56 13.896 24.799 26.891 1.00 0.00 ATOM 424 CA ALA 56 12.770 24.748 25.965 1.00 0.00 ATOM 425 CB ALA 56 11.750 25.841 26.334 1.00 0.00 ATOM 426 O ALA 56 14.278 25.603 24.294 1.00 0.00 ATOM 427 C ALA 56 13.248 24.966 24.544 1.00 0.00 ATOM 428 N ILE 57 12.523 24.327 23.638 1.00 0.00 ATOM 429 CA ILE 57 12.779 24.483 22.199 1.00 0.00 ATOM 430 CB ILE 57 13.251 23.190 21.511 1.00 0.00 ATOM 431 CG1 ILE 57 14.500 22.603 22.171 1.00 0.00 ATOM 432 CG2 ILE 57 13.439 23.376 19.997 1.00 0.00 ATOM 433 CD1 ILE 57 15.745 23.466 22.011 1.00 0.00 ATOM 434 O ILE 57 10.552 24.081 21.468 1.00 0.00 ATOM 435 C ILE 57 11.521 24.840 21.470 1.00 0.00 ATOM 436 N ASN 58 11.524 26.009 20.836 1.00 0.00 ATOM 437 CA ASN 58 10.358 26.465 20.089 1.00 0.00 ATOM 438 CB ASN 58 10.221 25.686 18.765 1.00 0.00 ATOM 439 CG ASN 58 11.318 26.063 17.802 1.00 0.00 ATOM 440 ND2 ASN 58 11.558 25.236 16.782 1.00 0.00 ATOM 441 OD1 ASN 58 11.971 27.106 17.942 1.00 0.00 ATOM 442 O ASN 58 8.015 26.011 20.464 1.00 0.00 ATOM 443 C ASN 58 9.089 26.396 20.936 1.00 0.00 ATOM 444 N GLY 59 9.276 26.758 22.160 1.00 0.00 ATOM 445 CA GLY 59 8.149 26.791 23.073 1.00 0.00 ATOM 446 O GLY 59 6.983 25.545 24.681 1.00 0.00 ATOM 447 C GLY 59 7.806 25.478 23.779 1.00 0.00 ATOM 448 N HIS 60 8.460 24.447 23.447 1.00 0.00 ATOM 449 CA HIS 60 8.173 23.180 24.155 1.00 0.00 ATOM 450 CB HIS 60 8.617 22.028 23.255 1.00 0.00 ATOM 451 CG HIS 60 8.534 20.645 23.929 1.00 0.00 ATOM 452 CD2 HIS 60 7.934 20.327 25.059 1.00 0.00 ATOM 453 ND1 HIS 60 9.007 19.527 23.402 1.00 0.00 ATOM 454 CE1 HIS 60 8.650 18.523 24.204 1.00 0.00 ATOM 455 NE2 HIS 60 7.991 19.013 25.237 1.00 0.00 ATOM 456 O HIS 60 10.234 23.277 25.378 1.00 0.00 ATOM 457 C HIS 60 9.015 23.103 25.423 1.00 0.00 ATOM 458 N ASP 61 8.366 22.841 26.552 1.00 0.00 ATOM 459 CA ASP 61 9.070 22.742 27.816 1.00 0.00 ATOM 460 CB ASP 61 8.070 22.644 28.946 1.00 0.00 ATOM 461 CG ASP 61 8.741 22.870 30.293 1.00 0.00 ATOM 462 OD1 ASP 61 9.859 22.329 30.460 1.00 0.00 ATOM 463 OD2 ASP 61 8.153 23.593 31.153 1.00 0.00 ATOM 464 O ASP 61 9.321 20.370 28.071 1.00 0.00 ATOM 465 C ASP 61 9.879 21.451 27.881 1.00 0.00 ATOM 466 N LEU 62 11.195 21.567 27.723 1.00 0.00 ATOM 467 CA LEU 62 12.089 20.379 27.768 1.00 0.00 ATOM 468 CB LEU 62 13.288 20.498 26.821 1.00 0.00 ATOM 469 CG LEU 62 12.932 20.292 25.355 1.00 0.00 ATOM 470 CD1 LEU 62 14.247 20.146 24.596 1.00 0.00 ATOM 471 CD2 LEU 62 12.043 19.071 25.123 1.00 0.00 ATOM 472 O LEU 62 13.536 19.200 29.244 1.00 0.00 ATOM 473 C LEU 62 12.753 20.141 29.114 1.00 0.00 ATOM 474 N LYS 63 12.401 20.960 30.098 1.00 0.00 ATOM 475 CA LYS 63 12.938 20.872 31.467 1.00 0.00 ATOM 476 CB LYS 63 12.018 21.641 32.403 1.00 0.00 ATOM 477 CG LYS 63 12.443 21.505 33.858 1.00 0.00 ATOM 478 CD LYS 63 11.737 20.403 34.634 1.00 0.00 ATOM 479 CE LYS 63 12.253 20.315 36.052 1.00 0.00 ATOM 480 NZ LYS 63 12.072 21.597 36.760 1.00 0.00 ATOM 481 O LYS 63 14.154 18.939 32.140 1.00 0.00 ATOM 482 C LYS 63 13.059 19.419 31.911 1.00 0.00 ATOM 483 N TYR 64 11.951 18.725 32.083 1.00 0.00 ATOM 484 CA TYR 64 12.167 17.328 32.471 1.00 0.00 ATOM 485 CB TYR 64 11.898 17.111 33.958 1.00 0.00 ATOM 486 CG TYR 64 11.870 15.657 34.378 1.00 0.00 ATOM 487 CD1 TYR 64 12.930 14.805 34.124 1.00 0.00 ATOM 488 CD2 TYR 64 10.728 15.194 34.981 1.00 0.00 ATOM 489 CE1 TYR 64 12.867 13.479 34.476 1.00 0.00 ATOM 490 CE2 TYR 64 10.657 13.868 35.323 1.00 0.00 ATOM 491 CZ TYR 64 11.716 13.016 35.080 1.00 0.00 ATOM 492 OH TYR 64 11.612 11.721 35.448 1.00 0.00 ATOM 493 O TYR 64 10.887 15.520 31.438 1.00 0.00 ATOM 494 C TYR 64 11.767 16.377 31.369 1.00 0.00 ATOM 495 N GLY 65 12.591 16.524 30.360 1.00 0.00 ATOM 496 CA GLY 65 12.486 15.669 29.190 1.00 0.00 ATOM 497 O GLY 65 14.781 15.180 29.495 1.00 0.00 ATOM 498 C GLY 65 13.696 14.833 29.028 1.00 0.00 ATOM 499 N THR 66 13.531 13.699 28.352 1.00 0.00 ATOM 500 CA THR 66 14.647 12.789 28.122 1.00 0.00 ATOM 501 CB THR 66 14.171 11.361 27.841 1.00 0.00 ATOM 502 CG2 THR 66 13.394 10.757 29.013 1.00 0.00 ATOM 503 OG1 THR 66 13.515 11.298 26.571 1.00 0.00 ATOM 504 O THR 66 14.990 14.065 26.105 1.00 0.00 ATOM 505 C THR 66 15.484 13.303 26.938 1.00 0.00 ATOM 506 N PRO 67 16.729 12.803 26.812 1.00 0.00 ATOM 507 CA PRO 67 17.602 13.169 25.686 1.00 0.00 ATOM 508 CB PRO 67 18.911 12.434 25.954 1.00 0.00 ATOM 509 CG PRO 67 18.465 11.179 26.701 1.00 0.00 ATOM 510 CD PRO 67 17.306 11.676 27.554 1.00 0.00 ATOM 511 O PRO 67 17.061 13.533 23.393 1.00 0.00 ATOM 512 C PRO 67 16.978 12.761 24.342 1.00 0.00 ATOM 513 N GLU 68 16.226 11.659 24.342 1.00 0.00 ATOM 514 CA GLU 68 15.544 11.187 23.118 1.00 0.00 ATOM 515 CB GLU 68 14.901 9.837 23.277 1.00 0.00 ATOM 516 CG GLU 68 15.908 8.710 23.512 1.00 0.00 ATOM 517 CD GLU 68 16.571 8.754 24.895 1.00 0.00 ATOM 518 OE1 GLU 68 15.972 9.283 25.876 1.00 0.00 ATOM 519 OE2 GLU 68 17.714 8.259 24.994 1.00 0.00 ATOM 520 O GLU 68 14.304 12.523 21.557 1.00 0.00 ATOM 521 C GLU 68 14.421 12.138 22.722 1.00 0.00 ATOM 522 N LEU 69 13.595 12.518 23.691 1.00 0.00 ATOM 523 CA LEU 69 12.484 13.430 23.427 1.00 0.00 ATOM 524 CB LEU 69 11.621 13.691 24.644 1.00 0.00 ATOM 525 CG LEU 69 10.465 14.681 24.413 1.00 0.00 ATOM 526 CD1 LEU 69 9.528 14.232 23.299 1.00 0.00 ATOM 527 CD2 LEU 69 9.677 14.823 25.708 1.00 0.00 ATOM 528 O LEU 69 12.543 15.251 21.875 1.00 0.00 ATOM 529 C LEU 69 13.012 14.762 22.892 1.00 0.00 ATOM 530 N ALA 70 14.087 15.240 23.521 1.00 0.00 ATOM 531 CA ALA 70 14.727 16.484 23.105 1.00 0.00 ATOM 532 CB ALA 70 15.832 16.865 24.091 1.00 0.00 ATOM 533 O ALA 70 15.156 17.249 20.849 1.00 0.00 ATOM 534 C ALA 70 15.301 16.341 21.667 1.00 0.00 ATOM 535 N ALA 71 15.939 15.210 21.383 1.00 0.00 ATOM 536 CA ALA 71 16.512 14.977 20.063 1.00 0.00 ATOM 537 CB ALA 71 17.255 13.646 20.011 1.00 0.00 ATOM 538 O ALA 71 15.551 15.685 17.982 1.00 0.00 ATOM 539 C ALA 71 15.426 14.976 18.976 1.00 0.00 ATOM 540 N GLN 72 14.297 14.371 19.324 1.00 0.00 ATOM 541 CA GLN 72 13.149 14.298 18.406 1.00 0.00 ATOM 542 CB GLN 72 12.050 13.456 18.959 1.00 0.00 ATOM 543 CG GLN 72 10.824 13.403 18.047 1.00 0.00 ATOM 544 CD GLN 72 11.100 12.775 16.687 1.00 0.00 ATOM 545 OE1 GLN 72 11.068 11.561 16.571 1.00 0.00 ATOM 546 NE2 GLN 72 11.375 13.590 15.674 1.00 0.00 ATOM 547 O GLN 72 12.284 16.056 17.011 1.00 0.00 ATOM 548 C GLN 72 12.572 15.692 18.154 1.00 0.00 ATOM 549 N ILE 73 12.420 16.446 19.219 1.00 0.00 ATOM 550 CA ILE 73 11.876 17.793 19.111 1.00 0.00 ATOM 551 CB ILE 73 11.637 18.426 20.474 1.00 0.00 ATOM 552 CG1 ILE 73 10.764 17.544 21.374 1.00 0.00 ATOM 553 CG2 ILE 73 11.025 19.813 20.324 1.00 0.00 ATOM 554 CD1 ILE 73 9.425 17.173 20.769 1.00 0.00 ATOM 555 O ILE 73 12.311 19.439 17.420 1.00 0.00 ATOM 556 C ILE 73 12.785 18.684 18.269 1.00 0.00 ATOM 557 N ILE 74 14.089 18.592 18.507 1.00 0.00 ATOM 558 CA ILE 74 15.045 19.392 17.762 1.00 0.00 ATOM 559 CB ILE 74 16.471 19.189 18.299 1.00 0.00 ATOM 560 CG1 ILE 74 16.617 19.919 19.645 1.00 0.00 ATOM 561 CG2 ILE 74 17.528 19.632 17.248 1.00 0.00 ATOM 562 CD1 ILE 74 17.992 19.757 20.324 1.00 0.00 ATOM 563 O ILE 74 14.907 19.885 15.410 1.00 0.00 ATOM 564 C ILE 74 14.963 19.011 16.277 1.00 0.00 ATOM 565 N GLN 75 14.957 17.713 15.994 1.00 0.00 ATOM 566 CA GLN 75 14.879 17.240 14.616 1.00 0.00 ATOM 567 CB GLN 75 14.990 15.720 14.511 1.00 0.00 ATOM 568 CG GLN 75 16.413 15.257 14.857 1.00 0.00 ATOM 569 CD GLN 75 17.438 15.890 13.909 1.00 0.00 ATOM 570 OE1 GLN 75 18.089 16.892 14.191 1.00 0.00 ATOM 571 NE2 GLN 75 17.613 15.269 12.767 1.00 0.00 ATOM 572 O GLN 75 13.646 18.249 12.815 1.00 0.00 ATOM 573 C GLN 75 13.606 17.781 13.953 1.00 0.00 ATOM 574 N ALA 76 12.487 17.716 14.668 1.00 0.00 ATOM 575 CA ALA 76 11.221 18.204 14.135 1.00 0.00 ATOM 576 CB ALA 76 10.114 17.905 15.149 1.00 0.00 ATOM 577 O ALA 76 10.537 20.234 13.031 1.00 0.00 ATOM 578 C ALA 76 11.219 19.728 13.924 1.00 0.00 ATOM 579 N SER 77 11.979 20.446 14.745 1.00 0.00 ATOM 580 CA SER 77 12.053 21.897 14.632 1.00 0.00 ATOM 581 CB SER 77 13.051 22.535 15.590 1.00 0.00 ATOM 582 OG SER 77 12.662 22.346 16.947 1.00 0.00 ATOM 583 O SER 77 13.228 21.591 12.542 1.00 0.00 ATOM 584 C SER 77 12.444 22.288 13.209 1.00 0.00 ATOM 585 N GLY 78 11.907 23.432 12.811 1.00 0.00 ATOM 586 CA GLY 78 12.094 23.946 11.448 1.00 0.00 ATOM 587 O GLY 78 14.359 24.476 12.149 1.00 0.00 ATOM 588 C GLY 78 13.471 24.583 11.317 1.00 0.00 ATOM 589 N GLU 79 13.569 25.307 10.209 1.00 0.00 ATOM 590 CA GLU 79 14.692 26.188 9.841 1.00 0.00 ATOM 591 CB GLU 79 14.184 27.244 8.852 1.00 0.00 ATOM 592 CG GLU 79 12.741 27.062 8.348 1.00 0.00 ATOM 593 CD GLU 79 12.524 27.657 6.965 1.00 0.00 ATOM 594 OE1 GLU 79 12.908 28.826 6.789 1.00 0.00 ATOM 595 OE2 GLU 79 11.915 26.912 6.177 1.00 0.00 ATOM 596 O GLU 79 16.333 26.585 11.590 1.00 0.00 ATOM 597 C GLU 79 15.256 26.907 11.062 1.00 0.00 ATOM 598 N ARG 80 14.422 27.794 11.564 1.00 0.00 ATOM 599 CA ARG 80 14.788 28.638 12.692 1.00 0.00 ATOM 600 CB ARG 80 14.305 30.095 12.466 1.00 0.00 ATOM 601 CG ARG 80 14.545 31.012 13.631 1.00 0.00 ATOM 602 CD ARG 80 14.080 32.466 13.449 1.00 0.00 ATOM 603 NE ARG 80 14.288 33.195 14.718 1.00 0.00 ATOM 604 CZ ARG 80 15.412 33.842 15.084 1.00 0.00 ATOM 605 NH1 ARG 80 16.477 33.938 14.275 1.00 0.00 ATOM 606 NH2 ARG 80 15.452 34.440 16.278 1.00 0.00 ATOM 607 O ARG 80 13.201 27.740 14.249 1.00 0.00 ATOM 608 C ARG 80 14.386 27.956 13.995 1.00 0.00 ATOM 609 N VAL 81 15.373 27.618 14.818 1.00 0.00 ATOM 610 CA VAL 81 15.104 26.963 16.093 1.00 0.00 ATOM 611 CB VAL 81 15.997 25.721 16.251 1.00 0.00 ATOM 612 CG1 VAL 81 15.687 25.030 17.579 1.00 0.00 ATOM 613 CG2 VAL 81 15.752 24.760 15.083 1.00 0.00 ATOM 614 O VAL 81 16.557 28.452 17.299 1.00 0.00 ATOM 615 C VAL 81 15.441 27.941 17.212 1.00 0.00 ATOM 616 N ASN 82 14.414 28.239 17.996 1.00 0.00 ATOM 617 CA ASN 82 14.606 29.078 19.191 1.00 0.00 ATOM 618 CB ASN 82 13.386 29.951 19.425 1.00 0.00 ATOM 619 CG ASN 82 13.329 31.097 18.449 1.00 0.00 ATOM 620 ND2 ASN 82 12.122 31.426 17.996 1.00 0.00 ATOM 621 OD1 ASN 82 14.350 31.696 18.112 1.00 0.00 ATOM 622 O ASN 82 13.820 27.523 20.841 1.00 0.00 ATOM 623 C ASN 82 14.767 28.177 20.403 1.00 0.00 ATOM 624 N LEU 83 15.991 28.131 20.875 1.00 0.00 ATOM 625 CA LEU 83 16.253 27.329 22.070 1.00 0.00 ATOM 626 CB LEU 83 17.352 26.306 21.776 1.00 0.00 ATOM 627 CG LEU 83 18.594 26.811 21.069 1.00 0.00 ATOM 628 CD1 LEU 83 19.447 27.485 22.118 1.00 0.00 ATOM 629 CD2 LEU 83 19.361 25.639 20.460 1.00 0.00 ATOM 630 O LEU 83 17.131 29.245 23.221 1.00 0.00 ATOM 631 C LEU 83 16.512 28.182 23.304 1.00 0.00 ATOM 632 N THR 84 16.032 27.723 24.420 1.00 0.00 ATOM 633 CA THR 84 16.389 28.408 25.659 1.00 0.00 ATOM 634 CB THR 84 15.120 28.712 26.489 1.00 0.00 ATOM 635 CG2 THR 84 15.396 29.477 27.764 1.00 0.00 ATOM 636 OG1 THR 84 14.274 29.571 25.716 1.00 0.00 ATOM 637 O THR 84 17.129 26.360 26.668 1.00 0.00 ATOM 638 C THR 84 17.399 27.529 26.378 1.00 0.00 ATOM 639 N ILE 85 18.545 28.136 26.681 1.00 0.00 ATOM 640 CA ILE 85 19.605 27.387 27.381 1.00 0.00 ATOM 641 CB ILE 85 20.876 27.209 26.518 1.00 0.00 ATOM 642 CG1 ILE 85 21.537 28.556 26.214 1.00 0.00 ATOM 643 CG2 ILE 85 20.525 26.403 25.265 1.00 0.00 ATOM 644 CD1 ILE 85 22.987 28.442 25.730 1.00 0.00 ATOM 645 O ILE 85 19.705 29.284 28.848 1.00 0.00 ATOM 646 C ILE 85 19.932 28.086 28.696 1.00 0.00 ATOM 647 N ALA 86 20.398 27.289 29.635 1.00 0.00 ATOM 648 CA ALA 86 20.857 27.866 30.902 1.00 0.00 ATOM 649 CB ALA 86 19.972 27.444 32.095 1.00 0.00 ATOM 650 O ALA 86 22.730 26.344 30.882 1.00 0.00 ATOM 651 C ALA 86 22.311 27.480 31.115 1.00 0.00 ATOM 652 N ARG 87 23.042 28.534 31.415 1.00 0.00 ATOM 653 CA ARG 87 24.476 28.427 31.672 1.00 0.00 ATOM 654 CB ARG 87 25.219 29.145 30.526 1.00 0.00 ATOM 655 CG ARG 87 25.021 30.644 30.561 1.00 0.00 ATOM 656 CD ARG 87 25.866 31.194 29.454 1.00 0.00 ATOM 657 NE ARG 87 25.365 32.528 29.169 1.00 0.00 ATOM 658 CZ ARG 87 25.794 33.214 28.138 1.00 0.00 ATOM 659 NH1 ARG 87 26.731 32.783 27.336 1.00 0.00 ATOM 660 NH2 ARG 87 25.275 34.378 27.898 1.00 0.00 ATOM 661 O ARG 87 23.819 29.667 33.628 1.00 0.00 ATOM 662 C ARG 87 24.738 29.054 33.049 1.00 0.00 ATOM 663 N PRO 88 25.947 28.950 33.561 1.00 0.00 ATOM 664 CA PRO 88 26.369 29.732 34.720 1.00 0.00 ATOM 665 CB PRO 88 27.805 29.304 35.002 1.00 0.00 ATOM 666 CG PRO 88 28.328 28.931 33.627 1.00 0.00 ATOM 667 CD PRO 88 27.118 28.223 33.027 1.00 0.00 ATOM 668 O PRO 88 26.082 31.550 33.121 1.00 0.00 ATOM 669 C PRO 88 26.314 31.188 34.275 1.00 0.00 ATOM 670 N GLY 89 26.482 32.001 35.271 1.00 0.00 ATOM 671 CA GLY 89 26.549 33.415 35.013 1.00 0.00 ATOM 672 O GLY 89 28.663 33.263 33.907 1.00 0.00 ATOM 673 C GLY 89 27.557 33.784 33.960 1.00 0.00 ATOM 674 N LYS 90 27.106 34.665 33.075 1.00 0.00 ATOM 675 CA LYS 90 27.981 35.212 32.024 1.00 0.00 ATOM 676 CB LYS 90 27.298 36.453 31.444 1.00 0.00 ATOM 677 CG LYS 90 28.122 37.209 30.405 1.00 0.00 ATOM 678 CD LYS 90 27.479 38.564 30.146 1.00 0.00 ATOM 679 CE LYS 90 27.745 39.075 28.727 1.00 0.00 ATOM 680 NZ LYS 90 28.092 40.500 28.682 1.00 0.00 ATOM 681 O LYS 90 29.109 36.416 33.727 1.00 0.00 ATOM 682 C LYS 90 29.251 35.716 32.724 1.00 0.00 ATOM 683 N PRO 91 30.431 35.474 32.154 1.00 0.00 ATOM 684 CA PRO 91 31.676 35.980 32.741 1.00 0.00 ATOM 685 CB PRO 91 32.729 35.748 31.664 1.00 0.00 ATOM 686 CG PRO 91 32.201 34.507 30.947 1.00 0.00 ATOM 687 CD PRO 91 30.689 34.737 30.899 1.00 0.00 ATOM 688 O PRO 91 32.118 37.861 34.164 1.00 0.00 ATOM 689 C PRO 91 31.564 37.447 33.145 1.00 0.00 ATOM 690 N GLU 92 30.846 38.229 32.346 1.00 0.00 ATOM 691 CA GLU 92 30.660 39.680 32.635 1.00 0.00 ATOM 692 CB GLU 92 29.920 40.416 31.586 1.00 0.00 ATOM 693 CG GLU 92 30.736 40.646 30.334 1.00 0.00 ATOM 694 CD GLU 92 31.933 41.555 30.564 1.00 0.00 ATOM 695 OE1 GLU 92 31.770 42.608 31.217 1.00 0.00 ATOM 696 OE2 GLU 92 33.034 41.235 30.086 1.00 0.00 ATOM 697 O GLU 92 30.224 40.695 34.772 1.00 0.00 ATOM 698 C GLU 92 29.876 39.855 33.941 1.00 0.00 ATOM 699 N ILE 93 28.823 39.062 34.117 1.00 0.00 ATOM 700 CA ILE 93 28.009 39.142 35.324 1.00 0.00 ATOM 701 CB ILE 93 26.549 39.526 35.029 1.00 0.00 ATOM 702 CG1 ILE 93 26.508 40.853 34.268 1.00 0.00 ATOM 703 CG2 ILE 93 25.770 39.644 36.340 1.00 0.00 ATOM 704 CD1 ILE 93 25.144 41.199 33.695 1.00 0.00 ATOM 705 O ILE 93 27.306 36.861 35.562 1.00 0.00 ATOM 706 C ILE 93 28.028 37.767 35.974 1.00 0.00 ATOM 707 N GLU 94 28.916 37.563 36.938 1.00 0.00 ATOM 708 CA GLU 94 28.957 36.300 37.701 1.00 0.00 ATOM 709 CB GLU 94 30.309 36.233 38.503 1.00 0.00 ATOM 710 CG GLU 94 30.576 37.371 39.467 1.00 0.00 ATOM 711 CD GLU 94 31.306 38.545 38.832 1.00 0.00 ATOM 712 OE1 GLU 94 32.019 39.250 39.568 1.00 0.00 ATOM 713 OE2 GLU 94 31.167 38.775 37.614 1.00 0.00 ATOM 714 O GLU 94 27.418 34.892 38.874 1.00 0.00 ATOM 715 C GLU 94 27.687 36.030 38.498 1.00 0.00 ATOM 716 N LEU 95 26.903 37.069 38.753 1.00 0.00 ATOM 717 CA LEU 95 25.695 36.927 39.552 1.00 0.00 ATOM 718 CB LEU 95 25.465 38.182 40.403 1.00 0.00 ATOM 719 CG LEU 95 26.341 38.146 41.647 1.00 0.00 ATOM 720 CD1 LEU 95 26.496 39.524 42.265 1.00 0.00 ATOM 721 CD2 LEU 95 25.662 37.313 42.702 1.00 0.00 ATOM 722 O LEU 95 24.734 36.747 37.355 1.00 0.00 ATOM 723 C LEU 95 24.514 36.739 38.589 1.00 0.00 TER END