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 3 Sat Aug 16 10:54:17 2008 MODEL 3 PARENT N/A ATOM 1 N SER 1 26.023 32.746 38.882 1.00 0.00 ATOM 2 CA SER 1 24.733 32.056 39.009 1.00 0.00 ATOM 3 CB SER 1 23.713 32.980 39.675 1.00 0.00 ATOM 4 OG SER 1 23.346 34.000 38.765 1.00 0.00 ATOM 5 O SER 1 24.716 32.205 36.659 1.00 0.00 ATOM 6 C SER 1 24.234 31.662 37.637 1.00 0.00 ATOM 7 N MET 2 23.244 30.783 37.611 1.00 0.00 ATOM 8 CA MET 2 22.635 30.378 36.339 1.00 0.00 ATOM 9 CB MET 2 21.550 29.318 36.589 1.00 0.00 ATOM 10 CG MET 2 20.936 28.736 35.219 1.00 0.00 ATOM 11 SD MET 2 19.740 27.449 35.533 1.00 0.00 ATOM 12 CE MET 2 20.838 26.106 35.945 1.00 0.00 ATOM 13 O MET 2 21.356 32.429 36.226 1.00 0.00 ATOM 14 C MET 2 21.997 31.581 35.613 1.00 0.00 ATOM 15 N GLU 3 22.358 31.646 34.354 1.00 0.00 ATOM 16 CA GLU 3 21.830 32.620 33.387 1.00 0.00 ATOM 17 CB GLU 3 22.952 33.520 32.865 1.00 0.00 ATOM 18 CG GLU 3 23.613 34.383 33.930 1.00 0.00 ATOM 19 CD GLU 3 22.669 35.433 34.446 1.00 0.00 ATOM 20 OE1 GLU 3 22.044 36.087 33.647 1.00 0.00 ATOM 21 OE2 GLU 3 22.486 35.504 35.639 1.00 0.00 ATOM 22 O GLU 3 21.742 30.928 31.689 1.00 0.00 ATOM 23 C GLU 3 21.184 31.892 32.214 1.00 0.00 ATOM 24 N ILE 4 20.008 32.356 31.802 1.00 0.00 ATOM 25 CA ILE 4 19.329 31.748 30.716 1.00 0.00 ATOM 26 CB ILE 4 17.821 31.590 30.998 1.00 0.00 ATOM 27 CG1 ILE 4 17.621 30.651 32.195 1.00 0.00 ATOM 28 CG2 ILE 4 17.091 31.044 29.768 1.00 0.00 ATOM 29 CD1 ILE 4 16.242 30.735 32.825 1.00 0.00 ATOM 30 O ILE 4 19.414 33.795 29.479 1.00 0.00 ATOM 31 C ILE 4 19.545 32.570 29.460 1.00 0.00 ATOM 32 N LEU 5 19.876 31.898 28.362 1.00 0.00 ATOM 33 CA LEU 5 20.105 32.585 27.096 1.00 0.00 ATOM 34 CB LEU 5 21.539 32.476 26.645 1.00 0.00 ATOM 35 CG LEU 5 21.886 33.056 25.272 1.00 0.00 ATOM 36 CD1 LEU 5 21.742 34.549 25.208 1.00 0.00 ATOM 37 CD2 LEU 5 23.304 32.642 24.907 1.00 0.00 ATOM 38 O LEU 5 19.252 30.769 25.860 1.00 0.00 ATOM 39 C LEU 5 19.343 31.990 25.993 1.00 0.00 ATOM 40 N GLN 6 18.766 32.851 25.161 1.00 0.00 ATOM 41 CA GLN 6 17.981 32.390 24.021 1.00 0.00 ATOM 42 CB GLN 6 16.818 33.351 23.757 1.00 0.00 ATOM 43 CG GLN 6 15.944 32.967 22.545 1.00 0.00 ATOM 44 CD GLN 6 14.781 33.935 22.410 1.00 0.00 ATOM 45 OE1 GLN 6 14.287 34.459 23.414 1.00 0.00 ATOM 46 NE2 GLN 6 14.302 34.124 21.206 1.00 0.00 ATOM 47 O GLN 6 19.666 33.290 22.547 1.00 0.00 ATOM 48 C GLN 6 18.907 32.353 22.816 1.00 0.00 ATOM 49 N VAL 7 18.951 31.178 22.215 1.00 0.00 ATOM 50 CA VAL 7 19.844 30.921 21.077 1.00 0.00 ATOM 51 CB VAL 7 20.969 29.853 21.404 1.00 0.00 ATOM 52 CG1 VAL 7 21.896 29.658 20.170 1.00 0.00 ATOM 53 CG2 VAL 7 21.797 30.263 22.585 1.00 0.00 ATOM 54 O VAL 7 18.305 29.416 20.010 1.00 0.00 ATOM 55 C VAL 7 18.996 30.426 19.915 1.00 0.00 ATOM 56 N ALA 8 19.067 31.200 18.837 1.00 0.00 ATOM 57 CA ALA 8 18.369 30.866 17.595 1.00 0.00 ATOM 58 CB ALA 8 17.720 32.127 16.977 1.00 0.00 ATOM 59 O ALA 8 20.430 30.869 16.398 1.00 0.00 ATOM 60 C ALA 8 19.390 30.279 16.645 1.00 0.00 ATOM 61 N LEU 9 18.990 29.141 16.109 1.00 0.00 ATOM 62 CA LEU 9 19.851 28.445 15.167 1.00 0.00 ATOM 63 CB LEU 9 20.319 27.152 15.833 1.00 0.00 ATOM 64 CG LEU 9 21.208 27.306 17.065 1.00 0.00 ATOM 65 CD1 LEU 9 20.376 27.191 18.333 1.00 0.00 ATOM 66 CD2 LEU 9 22.358 26.295 17.063 1.00 0.00 ATOM 67 O LEU 9 17.903 27.831 13.892 1.00 0.00 ATOM 68 C LEU 9 19.073 28.220 13.876 1.00 0.00 ATOM 69 N HIS 10 19.694 28.664 12.788 1.00 0.00 ATOM 70 CA HIS 10 19.085 28.540 11.437 1.00 0.00 ATOM 71 CB HIS 10 19.446 29.752 10.633 1.00 0.00 ATOM 72 CG HIS 10 18.827 30.974 11.230 1.00 0.00 ATOM 73 CD2 HIS 10 17.558 31.216 11.639 1.00 0.00 ATOM 74 ND1 HIS 10 19.541 32.121 11.507 1.00 0.00 ATOM 75 CE1 HIS 10 18.739 33.020 12.050 1.00 0.00 ATOM 76 NE2 HIS 10 17.529 32.496 12.143 1.00 0.00 ATOM 77 O HIS 10 20.687 27.425 10.035 1.00 0.00 ATOM 78 C HIS 10 19.676 27.322 10.723 1.00 0.00 ATOM 79 N LYS 11 18.966 26.193 10.857 1.00 0.00 ATOM 80 CA LYS 11 19.385 24.874 10.332 1.00 0.00 ATOM 81 CB LYS 11 19.095 23.774 11.354 1.00 0.00 ATOM 82 CG LYS 11 17.633 23.360 11.436 1.00 0.00 ATOM 83 CD LYS 11 17.466 22.069 12.221 1.00 0.00 ATOM 84 CE LYS 11 15.998 21.699 12.375 1.00 0.00 ATOM 85 NZ LYS 11 15.365 21.376 11.067 1.00 0.00 ATOM 86 O LYS 11 19.269 23.379 8.460 1.00 0.00 ATOM 87 C LYS 11 18.806 24.378 9.012 1.00 0.00 ATOM 88 N ARG 12 17.794 25.077 8.508 1.00 0.00 ATOM 89 CA ARG 12 17.150 24.693 7.229 1.00 0.00 ATOM 90 CB ARG 12 16.059 25.691 6.872 1.00 0.00 ATOM 91 CG ARG 12 15.338 25.409 5.562 1.00 0.00 ATOM 92 CD ARG 12 14.541 24.157 5.559 1.00 0.00 ATOM 93 NE ARG 12 13.719 23.968 4.376 1.00 0.00 ATOM 94 CZ ARG 12 13.043 22.839 4.085 1.00 0.00 ATOM 95 NH1 ARG 12 13.117 21.785 4.868 1.00 0.00 ATOM 96 NH2 ARG 12 12.321 22.810 2.978 1.00 0.00 ATOM 97 O ARG 12 17.612 24.023 4.982 1.00 0.00 ATOM 98 C ARG 12 18.072 24.545 6.001 1.00 0.00 ATOM 99 N ASP 13 19.314 25.000 6.072 1.00 0.00 ATOM 100 CA ASP 13 20.316 24.953 4.984 1.00 0.00 ATOM 101 CB ASP 13 21.370 26.021 5.128 1.00 0.00 ATOM 102 CG ASP 13 20.795 27.424 4.897 1.00 0.00 ATOM 103 OD1 ASP 13 20.002 27.564 3.978 1.00 0.00 ATOM 104 OD2 ASP 13 21.225 28.323 5.659 1.00 0.00 ATOM 105 O ASP 13 21.591 23.244 3.902 1.00 0.00 ATOM 106 C ASP 13 21.070 23.629 4.950 1.00 0.00 ATOM 107 N SER 14 21.126 22.953 6.082 1.00 0.00 ATOM 108 CA SER 14 21.831 21.661 6.177 1.00 0.00 ATOM 109 CB SER 14 23.140 21.768 6.957 1.00 0.00 ATOM 110 OG SER 14 23.966 22.774 6.392 1.00 0.00 ATOM 111 O SER 14 21.191 20.079 7.901 1.00 0.00 ATOM 112 C SER 14 20.935 20.597 6.799 1.00 0.00 ATOM 113 N GLY 15 19.906 20.238 6.049 1.00 0.00 ATOM 114 CA GLY 15 18.910 19.233 6.461 1.00 0.00 ATOM 115 O GLY 15 17.911 20.608 8.146 1.00 0.00 ATOM 116 C GLY 15 18.447 19.543 7.868 1.00 0.00 ATOM 117 N GLU 16 18.639 18.590 8.795 1.00 0.00 ATOM 118 CA GLU 16 18.252 18.778 10.190 1.00 0.00 ATOM 119 CB GLU 16 16.701 18.106 10.240 1.00 0.00 ATOM 120 CG GLU 16 15.795 18.340 9.038 1.00 0.00 ATOM 121 CD GLU 16 14.639 17.359 9.008 1.00 0.00 ATOM 122 OE1 GLU 16 14.617 16.475 8.162 1.00 0.00 ATOM 123 OE2 GLU 16 13.745 17.445 9.867 1.00 0.00 ATOM 124 O GLU 16 19.533 17.888 12.013 1.00 0.00 ATOM 125 C GLU 16 19.503 18.659 11.054 1.00 0.00 ATOM 126 N GLN 17 20.536 19.422 10.711 1.00 0.00 ATOM 127 CA GLN 17 21.759 19.388 11.459 1.00 0.00 ATOM 128 CB GLN 17 22.928 19.181 10.505 1.00 0.00 ATOM 129 CG GLN 17 22.810 17.818 9.768 1.00 0.00 ATOM 130 CD GLN 17 23.972 17.551 8.834 1.00 0.00 ATOM 131 OE1 GLN 17 24.390 18.448 8.081 1.00 0.00 ATOM 132 NE2 GLN 17 24.506 16.319 8.874 1.00 0.00 ATOM 133 O GLN 17 22.814 21.516 11.967 1.00 0.00 ATOM 134 C GLN 17 21.986 20.664 12.277 1.00 0.00 ATOM 135 N LEU 18 21.383 20.628 13.455 1.00 0.00 ATOM 136 CA LEU 18 21.603 21.695 14.443 1.00 0.00 ATOM 137 CB LEU 18 20.340 21.584 15.444 1.00 0.00 ATOM 138 CG LEU 18 20.223 22.616 16.568 1.00 0.00 ATOM 139 CD1 LEU 18 20.138 24.015 15.984 1.00 0.00 ATOM 140 CD2 LEU 18 18.989 22.317 17.397 1.00 0.00 ATOM 141 O LEU 18 23.543 22.732 15.399 1.00 0.00 ATOM 142 C LEU 18 23.064 21.724 14.876 1.00 0.00 ATOM 143 N GLY 19 23.772 20.619 14.660 1.00 0.00 ATOM 144 CA GLY 19 25.235 20.519 15.042 1.00 0.00 ATOM 145 O GLY 19 26.489 20.672 17.095 1.00 0.00 ATOM 146 C GLY 19 25.418 20.374 16.564 1.00 0.00 ATOM 147 N ILE 20 24.375 19.919 17.252 1.00 0.00 ATOM 148 CA ILE 20 24.442 19.742 18.697 1.00 0.00 ATOM 149 CB ILE 20 23.456 20.712 19.374 1.00 0.00 ATOM 150 CG1 ILE 20 22.013 20.330 19.033 1.00 0.00 ATOM 151 CG2 ILE 20 23.745 22.144 18.949 1.00 0.00 ATOM 152 CD1 ILE 20 20.977 21.123 19.797 1.00 0.00 ATOM 153 O ILE 20 23.194 17.691 18.589 1.00 0.00 ATOM 154 C ILE 20 24.103 18.317 19.130 1.00 0.00 ATOM 155 N LYS 21 24.756 17.910 20.204 1.00 0.00 ATOM 156 CA LYS 21 24.485 16.608 20.827 1.00 0.00 ATOM 157 CB LYS 21 25.741 15.735 20.811 1.00 0.00 ATOM 158 CG LYS 21 26.215 15.339 19.418 1.00 0.00 ATOM 159 CD LYS 21 27.427 14.424 19.485 1.00 0.00 ATOM 160 CE LYS 21 27.916 14.047 18.095 1.00 0.00 ATOM 161 NZ LYS 21 29.071 13.111 18.145 1.00 0.00 ATOM 162 O LYS 21 24.615 17.565 23.023 1.00 0.00 ATOM 163 C LYS 21 23.978 16.855 22.243 1.00 0.00 ATOM 164 N LEU 22 22.832 16.268 22.575 1.00 0.00 ATOM 165 CA LEU 22 22.254 16.433 23.907 1.00 0.00 ATOM 166 CB LEU 22 20.782 16.869 23.797 1.00 0.00 ATOM 167 CG LEU 22 20.442 18.152 22.960 1.00 0.00 ATOM 168 CD1 LEU 22 18.970 18.487 23.010 1.00 0.00 ATOM 169 CD2 LEU 22 21.240 19.407 23.323 1.00 0.00 ATOM 170 O LEU 22 22.294 14.053 24.056 1.00 0.00 ATOM 171 C LEU 22 22.300 15.116 24.673 1.00 0.00 ATOM 172 N VAL 23 22.261 15.250 25.992 1.00 0.00 ATOM 173 CA VAL 23 22.291 14.094 26.886 1.00 0.00 ATOM 174 CB VAL 23 23.750 13.667 27.094 1.00 0.00 ATOM 175 CG1 VAL 23 24.606 14.658 27.895 1.00 0.00 ATOM 176 CG2 VAL 23 23.807 12.269 27.710 1.00 0.00 ATOM 177 O VAL 23 21.648 15.556 28.726 1.00 0.00 ATOM 178 C VAL 23 21.597 14.439 28.209 1.00 0.00 ATOM 179 N ARG 24 20.845 13.457 28.668 1.00 0.00 ATOM 180 CA ARG 24 20.332 13.425 30.050 1.00 0.00 ATOM 181 CB ARG 24 19.334 12.278 30.221 1.00 0.00 ATOM 182 CG ARG 24 19.027 11.972 31.689 1.00 0.00 ATOM 183 CD ARG 24 17.830 11.044 31.832 1.00 0.00 ATOM 184 NE ARG 24 16.580 11.714 31.492 1.00 0.00 ATOM 185 CZ ARG 24 15.382 11.257 31.841 1.00 0.00 ATOM 186 NH1 ARG 24 14.286 11.919 31.499 1.00 0.00 ATOM 187 NH2 ARG 24 15.291 10.132 32.539 1.00 0.00 ATOM 188 O ARG 24 22.366 12.433 30.798 1.00 0.00 ATOM 189 C ARG 24 21.392 13.131 31.078 1.00 0.00 ATOM 190 N ARG 25 21.208 13.665 32.281 1.00 0.00 ATOM 191 CA ARG 25 22.167 13.447 33.358 1.00 0.00 ATOM 192 CB ARG 25 22.600 14.790 33.979 1.00 0.00 ATOM 193 CG ARG 25 23.348 15.691 33.003 1.00 0.00 ATOM 194 CD ARG 25 24.091 16.798 33.715 1.00 0.00 ATOM 195 NE ARG 25 25.103 16.272 34.644 1.00 0.00 ATOM 196 CZ ARG 25 26.303 15.802 34.289 1.00 0.00 ATOM 197 NH1 ARG 25 26.685 15.793 33.012 1.00 0.00 ATOM 198 NH2 ARG 25 27.137 15.355 35.221 1.00 0.00 ATOM 199 O ARG 25 20.348 12.481 34.605 1.00 0.00 ATOM 200 C ARG 25 21.558 12.500 34.398 1.00 0.00 ATOM 201 N THR 26 22.439 11.726 35.033 1.00 0.00 ATOM 202 CA THR 26 22.021 10.762 36.085 1.00 0.00 ATOM 203 CB THR 26 23.208 9.916 36.579 1.00 0.00 ATOM 204 CG2 THR 26 22.767 8.977 37.692 1.00 0.00 ATOM 205 OG1 THR 26 23.736 9.147 35.491 1.00 0.00 ATOM 206 O THR 26 20.270 11.129 37.658 1.00 0.00 ATOM 207 C THR 26 21.386 11.466 37.291 1.00 0.00 ATOM 208 N ASP 27 22.038 12.537 37.730 1.00 0.00 ATOM 209 CA ASP 27 21.653 13.245 38.977 1.00 0.00 ATOM 210 CB ASP 27 22.893 13.575 39.812 1.00 0.00 ATOM 211 CG ASP 27 23.880 14.510 39.128 1.00 0.00 ATOM 212 OD1 ASP 27 23.642 14.873 38.000 1.00 0.00 ATOM 213 OD2 ASP 27 24.779 14.977 39.785 1.00 0.00 ATOM 214 O ASP 27 20.528 15.269 39.657 1.00 0.00 ATOM 215 C ASP 27 20.862 14.542 38.731 1.00 0.00 ATOM 216 N GLU 28 20.523 14.762 37.459 1.00 0.00 ATOM 217 CA GLU 28 19.686 15.908 37.053 1.00 0.00 ATOM 218 CB GLU 28 20.586 17.033 36.446 1.00 0.00 ATOM 219 CG GLU 28 21.619 17.609 37.400 1.00 0.00 ATOM 220 CD GLU 28 21.025 18.457 38.480 1.00 0.00 ATOM 221 OE1 GLU 28 19.820 18.790 38.423 1.00 0.00 ATOM 222 OE2 GLU 28 21.791 18.775 39.414 1.00 0.00 ATOM 223 O GLU 28 18.824 14.618 35.218 1.00 0.00 ATOM 224 C GLU 28 18.605 15.502 36.048 1.00 0.00 ATOM 225 N PRO 29 17.383 16.179 36.091 1.00 0.00 ATOM 226 CA PRO 29 16.264 15.719 35.263 1.00 0.00 ATOM 227 CB PRO 29 15.044 16.227 36.090 1.00 0.00 ATOM 228 CG PRO 29 15.560 16.248 37.485 1.00 0.00 ATOM 229 CD PRO 29 16.924 16.851 37.295 1.00 0.00 ATOM 230 O PRO 29 15.592 15.641 32.951 1.00 0.00 ATOM 231 C PRO 29 16.281 16.205 33.802 1.00 0.00 ATOM 232 N GLY 30 17.015 17.266 33.511 1.00 0.00 ATOM 233 CA GLY 30 16.958 17.951 32.199 1.00 0.00 ATOM 234 O GLY 30 18.531 16.411 31.261 1.00 0.00 ATOM 235 C GLY 30 17.841 17.416 31.088 1.00 0.00 ATOM 236 N VAL 31 17.822 18.089 29.941 1.00 0.00 ATOM 237 CA VAL 31 18.632 17.667 28.805 1.00 0.00 ATOM 238 CB VAL 31 17.801 17.568 27.504 1.00 0.00 ATOM 239 CG1 VAL 31 16.960 16.297 27.565 1.00 0.00 ATOM 240 CG2 VAL 31 16.938 18.790 27.242 1.00 0.00 ATOM 241 O VAL 31 19.461 19.915 28.960 1.00 0.00 ATOM 242 C VAL 31 19.707 18.734 28.703 1.00 0.00 ATOM 243 N PHE 32 20.906 18.268 28.427 1.00 0.00 ATOM 244 CA PHE 32 22.049 19.183 28.366 1.00 0.00 ATOM 245 CB PHE 32 22.947 18.964 29.588 1.00 0.00 ATOM 246 CG PHE 32 22.244 19.041 30.927 1.00 0.00 ATOM 247 CD1 PHE 32 21.539 17.935 31.400 1.00 0.00 ATOM 248 CD2 PHE 32 22.317 20.203 31.674 1.00 0.00 ATOM 249 CE1 PHE 32 20.878 18.001 32.619 1.00 0.00 ATOM 250 CE2 PHE 32 21.645 20.240 32.882 1.00 0.00 ATOM 251 CZ PHE 32 20.930 19.164 33.364 1.00 0.00 ATOM 252 O PHE 32 22.729 17.914 26.452 1.00 0.00 ATOM 253 C PHE 32 22.821 18.975 27.058 1.00 0.00 ATOM 254 N ILE 33 23.666 19.951 26.727 1.00 0.00 ATOM 255 CA ILE 33 24.528 19.884 25.529 1.00 0.00 ATOM 256 CB ILE 33 24.844 21.305 24.972 1.00 0.00 ATOM 257 CG1 ILE 33 23.568 22.130 24.790 1.00 0.00 ATOM 258 CG2 ILE 33 25.609 21.210 23.654 1.00 0.00 ATOM 259 CD1 ILE 33 23.810 23.554 24.320 1.00 0.00 ATOM 260 O ILE 33 26.700 19.528 26.484 1.00 0.00 ATOM 261 C ILE 33 25.788 19.068 25.795 1.00 0.00 ATOM 262 N LEU 34 25.838 17.857 25.249 1.00 0.00 ATOM 263 CA LEU 34 27.001 16.985 25.435 1.00 0.00 ATOM 264 CB LEU 34 26.652 15.569 24.962 1.00 0.00 ATOM 265 CG LEU 34 27.808 14.560 25.014 1.00 0.00 ATOM 266 CD1 LEU 34 28.292 14.395 26.449 1.00 0.00 ATOM 267 CD2 LEU 34 27.346 13.228 24.443 1.00 0.00 ATOM 268 O LEU 34 29.310 17.586 25.178 1.00 0.00 ATOM 269 C LEU 34 28.212 17.501 24.645 1.00 0.00 ATOM 270 N ASP 35 27.975 17.842 23.382 1.00 0.00 ATOM 271 CA ASP 35 29.047 18.327 22.501 1.00 0.00 ATOM 272 CB ASP 35 29.830 17.124 21.982 1.00 0.00 ATOM 273 CG ASP 35 31.220 17.482 21.463 1.00 0.00 ATOM 274 OD1 ASP 35 31.689 18.633 21.627 1.00 0.00 ATOM 275 OD2 ASP 35 31.843 16.510 21.011 1.00 0.00 ATOM 276 O ASP 35 27.383 18.979 20.912 1.00 0.00 ATOM 277 C ASP 35 28.527 19.146 21.338 1.00 0.00 ATOM 278 N LEU 36 29.367 20.035 20.820 1.00 0.00 ATOM 279 CA LEU 36 28.976 20.878 19.695 1.00 0.00 ATOM 280 CB LEU 36 29.102 22.352 20.057 1.00 0.00 ATOM 281 CG LEU 36 28.228 22.767 21.239 1.00 0.00 ATOM 282 CD1 LEU 36 28.654 24.166 21.662 1.00 0.00 ATOM 283 CD2 LEU 36 26.749 22.762 20.890 1.00 0.00 ATOM 284 O LEU 36 31.109 20.690 18.601 1.00 0.00 ATOM 285 C LEU 36 29.890 20.532 18.515 1.00 0.00 ATOM 286 N LEU 37 29.300 20.060 17.422 1.00 0.00 ATOM 287 CA LEU 37 30.075 19.702 16.240 1.00 0.00 ATOM 288 CB LEU 37 29.174 19.114 15.158 1.00 0.00 ATOM 289 CG LEU 37 28.331 17.910 15.569 1.00 0.00 ATOM 290 CD1 LEU 37 27.494 17.430 14.362 1.00 0.00 ATOM 291 CD2 LEU 37 29.231 16.813 16.160 1.00 0.00 ATOM 292 O LEU 37 30.165 21.917 15.348 1.00 0.00 ATOM 293 C LEU 37 30.800 20.906 15.634 1.00 0.00 ATOM 294 N GLU 38 32.090 20.748 15.367 1.00 0.00 ATOM 295 CA GLU 38 32.926 21.822 14.783 1.00 0.00 ATOM 296 CB GLU 38 34.401 21.415 14.785 1.00 0.00 ATOM 297 CG GLU 38 35.352 22.493 14.286 1.00 0.00 ATOM 298 CD GLU 38 36.783 22.039 14.366 1.00 0.00 ATOM 299 OE1 GLU 38 37.013 20.934 14.798 1.00 0.00 ATOM 300 OE2 GLU 38 37.638 22.751 13.895 1.00 0.00 ATOM 301 O GLU 38 32.141 21.272 12.570 1.00 0.00 ATOM 302 C GLU 38 32.399 22.155 13.386 1.00 0.00 ATOM 303 N GLY 39 32.233 23.446 13.136 1.00 0.00 ATOM 304 CA GLY 39 31.737 23.887 11.845 1.00 0.00 ATOM 305 O GLY 39 29.759 23.958 10.584 1.00 0.00 ATOM 306 C GLY 39 30.247 23.612 11.656 1.00 0.00 ATOM 307 N GLY 40 29.574 23.091 12.679 1.00 0.00 ATOM 308 CA GLY 40 28.112 22.877 12.679 1.00 0.00 ATOM 309 O GLY 40 27.981 25.237 13.122 1.00 0.00 ATOM 310 C GLY 40 27.362 24.193 12.908 1.00 0.00 ATOM 311 N LEU 41 26.035 24.138 12.864 1.00 0.00 ATOM 312 CA LEU 41 25.222 25.331 13.071 1.00 0.00 ATOM 313 CB LEU 41 23.747 25.000 13.028 1.00 0.00 ATOM 314 CG LEU 41 22.756 26.139 13.285 1.00 0.00 ATOM 315 CD1 LEU 41 22.976 27.258 12.276 1.00 0.00 ATOM 316 CD2 LEU 41 21.336 25.607 13.186 1.00 0.00 ATOM 317 O LEU 41 25.762 27.150 14.548 1.00 0.00 ATOM 318 C LEU 41 25.522 25.946 14.441 1.00 0.00 ATOM 319 N ALA 42 25.507 25.119 15.482 1.00 0.00 ATOM 320 CA ALA 42 25.781 25.597 16.832 1.00 0.00 ATOM 321 CB ALA 42 25.629 24.474 17.846 1.00 0.00 ATOM 322 O ALA 42 27.342 27.244 17.597 1.00 0.00 ATOM 323 C ALA 42 27.172 26.205 16.964 1.00 0.00 ATOM 324 N ALA 43 28.142 25.576 16.294 1.00 0.00 ATOM 325 CA ALA 43 29.522 26.075 16.256 1.00 0.00 ATOM 326 CB ALA 43 30.422 25.066 15.555 1.00 0.00 ATOM 327 O ALA 43 30.224 28.354 16.131 1.00 0.00 ATOM 328 C ALA 43 29.614 27.446 15.579 1.00 0.00 ATOM 329 N GLN 44 28.855 27.609 14.499 1.00 0.00 ATOM 330 CA GLN 44 28.747 28.891 13.771 1.00 0.00 ATOM 331 CB GLN 44 27.963 28.731 12.487 1.00 0.00 ATOM 332 CG GLN 44 28.760 28.047 11.375 1.00 0.00 ATOM 333 CD GLN 44 27.976 27.919 10.080 1.00 0.00 ATOM 334 OE1 GLN 44 27.293 28.856 9.662 1.00 0.00 ATOM 335 NE2 GLN 44 28.083 26.765 9.428 1.00 0.00 ATOM 336 O GLN 44 28.548 31.119 14.656 1.00 0.00 ATOM 337 C GLN 44 28.087 29.980 14.623 1.00 0.00 ATOM 338 N ASP 45 27.046 29.599 15.342 1.00 0.00 ATOM 339 CA ASP 45 26.346 30.528 16.243 1.00 0.00 ATOM 340 CB ASP 45 25.091 29.905 16.732 1.00 0.00 ATOM 341 CG ASP 45 23.989 29.920 15.694 1.00 0.00 ATOM 342 OD1 ASP 45 24.190 30.503 14.618 1.00 0.00 ATOM 343 OD2 ASP 45 22.900 29.344 15.878 1.00 0.00 ATOM 344 O ASP 45 27.239 32.044 17.874 1.00 0.00 ATOM 345 C ASP 45 27.227 30.894 17.432 1.00 0.00 ATOM 346 N GLY 46 27.965 29.917 17.949 1.00 0.00 ATOM 347 CA GLY 46 28.864 30.151 19.107 1.00 0.00 ATOM 348 O GLY 46 28.781 30.557 21.474 1.00 0.00 ATOM 349 C GLY 46 28.147 30.487 20.431 1.00 0.00 ATOM 350 N ARG 47 26.836 30.699 20.374 1.00 0.00 ATOM 351 CA ARG 47 26.058 30.983 21.588 1.00 0.00 ATOM 352 CB ARG 47 24.643 31.367 21.272 1.00 0.00 ATOM 353 CG ARG 47 24.549 32.744 20.641 1.00 0.00 ATOM 354 CD ARG 47 23.159 33.064 20.168 1.00 0.00 ATOM 355 NE ARG 47 23.104 34.338 19.435 1.00 0.00 ATOM 356 CZ ARG 47 23.068 35.527 20.037 1.00 0.00 ATOM 357 NH1 ARG 47 23.039 35.643 21.343 1.00 0.00 ATOM 358 NH2 ARG 47 23.017 36.613 19.324 1.00 0.00 ATOM 359 O ARG 47 25.944 29.888 23.715 1.00 0.00 ATOM 360 C ARG 47 25.910 29.749 22.486 1.00 0.00 ATOM 361 N LEU 48 25.730 28.593 21.853 1.00 0.00 ATOM 362 CA LEU 48 25.654 27.318 22.571 1.00 0.00 ATOM 363 CB LEU 48 25.114 26.215 21.669 1.00 0.00 ATOM 364 CG LEU 48 23.683 26.411 21.152 1.00 0.00 ATOM 365 CD1 LEU 48 23.350 25.281 20.192 1.00 0.00 ATOM 366 CD2 LEU 48 22.689 26.483 22.298 1.00 0.00 ATOM 367 O LEU 48 28.055 27.131 22.474 1.00 0.00 ATOM 368 C LEU 48 27.023 26.879 23.092 1.00 0.00 ATOM 369 N SER 49 26.982 26.227 24.245 1.00 0.00 ATOM 370 CA SER 49 28.173 25.618 24.826 1.00 0.00 ATOM 371 CB SER 49 28.833 26.528 25.852 1.00 0.00 ATOM 372 OG SER 49 28.046 26.782 26.987 1.00 0.00 ATOM 373 O SER 49 26.678 23.895 25.630 1.00 0.00 ATOM 374 C SER 49 27.837 24.300 25.493 1.00 0.00 ATOM 375 N SER 50 28.900 23.537 25.663 1.00 0.00 ATOM 376 CA SER 50 28.803 22.292 26.441 1.00 0.00 ATOM 377 CB SER 50 30.148 21.594 26.443 1.00 0.00 ATOM 378 OG SER 50 31.069 22.314 27.234 1.00 0.00 ATOM 379 O SER 50 28.546 23.744 28.350 1.00 0.00 ATOM 380 C SER 50 28.355 22.629 27.868 1.00 0.00 ATOM 381 N ASN 51 27.657 21.679 28.470 1.00 0.00 ATOM 382 CA ASN 51 27.099 21.796 29.837 1.00 0.00 ATOM 383 CB ASN 51 28.293 22.111 30.816 1.00 0.00 ATOM 384 CG ASN 51 29.363 21.045 30.867 1.00 0.00 ATOM 385 ND2 ASN 51 30.609 21.442 30.635 1.00 0.00 ATOM 386 OD1 ASN 51 29.074 19.874 31.116 1.00 0.00 ATOM 387 O ASN 51 25.427 22.906 31.132 1.00 0.00 ATOM 388 C ASN 51 25.953 22.791 30.015 1.00 0.00 ATOM 389 N ASP 52 25.535 23.421 28.928 1.00 0.00 ATOM 390 CA ASP 52 24.310 24.235 28.987 1.00 0.00 ATOM 391 CB ASP 52 24.250 25.200 27.800 1.00 0.00 ATOM 392 CG ASP 52 25.357 26.246 27.782 1.00 0.00 ATOM 393 OD1 ASP 52 26.174 26.232 28.672 1.00 0.00 ATOM 394 OD2 ASP 52 25.469 26.945 26.805 1.00 0.00 ATOM 395 O ASP 52 23.214 22.106 28.630 1.00 0.00 ATOM 396 C ASP 52 23.122 23.280 29.024 1.00 0.00 ATOM 397 N ARG 53 22.095 23.734 29.710 1.00 0.00 ATOM 398 CA ARG 53 20.853 22.951 29.819 1.00 0.00 ATOM 399 CB ARG 53 20.296 22.989 31.236 1.00 0.00 ATOM 400 CG ARG 53 19.111 22.032 31.367 1.00 0.00 ATOM 401 CD ARG 53 18.554 22.110 32.783 1.00 0.00 ATOM 402 NE ARG 53 17.358 21.264 32.904 1.00 0.00 ATOM 403 CZ ARG 53 16.613 21.188 34.011 1.00 0.00 ATOM 404 NH1 ARG 53 16.904 21.866 35.108 1.00 0.00 ATOM 405 NH2 ARG 53 15.556 20.402 34.051 1.00 0.00 ATOM 406 O ARG 53 19.490 24.713 28.936 1.00 0.00 ATOM 407 C ARG 53 19.826 23.537 28.858 1.00 0.00 ATOM 408 N VAL 54 19.265 22.655 28.051 1.00 0.00 ATOM 409 CA VAL 54 18.196 23.068 27.115 1.00 0.00 ATOM 410 CB VAL 54 18.184 22.183 25.855 1.00 0.00 ATOM 411 CG1 VAL 54 17.057 22.599 24.922 1.00 0.00 ATOM 412 CG2 VAL 54 19.523 22.259 25.139 1.00 0.00 ATOM 413 O VAL 54 16.409 21.969 28.280 1.00 0.00 ATOM 414 C VAL 54 16.882 23.037 27.889 1.00 0.00 ATOM 415 N LEU 55 16.294 24.209 28.108 1.00 0.00 ATOM 416 CA LEU 55 15.037 24.295 28.832 1.00 0.00 ATOM 417 CB LEU 55 14.980 25.614 29.604 1.00 0.00 ATOM 418 CG LEU 55 15.886 25.716 30.827 1.00 0.00 ATOM 419 CD1 LEU 55 16.000 27.164 31.191 1.00 0.00 ATOM 420 CD2 LEU 55 15.426 24.904 32.032 1.00 0.00 ATOM 421 O LEU 55 12.811 23.543 28.287 1.00 0.00 ATOM 422 C LEU 55 13.813 24.151 27.906 1.00 0.00 ATOM 423 N ALA 56 13.902 24.707 26.702 1.00 0.00 ATOM 424 CA ALA 56 12.803 24.627 25.748 1.00 0.00 ATOM 425 CB ALA 56 11.774 25.729 26.050 1.00 0.00 ATOM 426 O ALA 56 14.214 25.407 23.972 1.00 0.00 ATOM 427 C ALA 56 13.231 24.735 24.289 1.00 0.00 ATOM 428 N ILE 57 12.494 24.074 23.402 1.00 0.00 ATOM 429 CA ILE 57 12.812 24.111 21.992 1.00 0.00 ATOM 430 CB ILE 57 13.337 22.761 21.483 1.00 0.00 ATOM 431 CG1 ILE 57 14.577 22.388 22.301 1.00 0.00 ATOM 432 CG2 ILE 57 13.620 22.815 19.971 1.00 0.00 ATOM 433 CD1 ILE 57 15.183 21.068 21.870 1.00 0.00 ATOM 434 O ILE 57 10.575 23.764 21.245 1.00 0.00 ATOM 435 C ILE 57 11.561 24.485 21.225 1.00 0.00 ATOM 436 N ASN 58 11.638 25.638 20.563 1.00 0.00 ATOM 437 CA ASN 58 10.539 26.160 19.743 1.00 0.00 ATOM 438 CB ASN 58 10.411 25.398 18.437 1.00 0.00 ATOM 439 CG ASN 58 9.600 26.116 17.395 1.00 0.00 ATOM 440 ND2 ASN 58 8.893 25.351 16.603 1.00 0.00 ATOM 441 OD1 ASN 58 9.556 27.351 17.354 1.00 0.00 ATOM 442 O ASN 58 8.205 25.735 20.171 1.00 0.00 ATOM 443 C ASN 58 9.275 26.145 20.623 1.00 0.00 ATOM 444 N GLY 59 9.406 26.591 21.868 1.00 0.00 ATOM 445 CA GLY 59 8.271 26.622 22.785 1.00 0.00 ATOM 446 O GLY 59 6.988 25.367 24.376 1.00 0.00 ATOM 447 C GLY 59 7.885 25.351 23.532 1.00 0.00 ATOM 448 N HIS 60 8.563 24.250 23.222 1.00 0.00 ATOM 449 CA HIS 60 8.280 22.948 23.886 1.00 0.00 ATOM 450 CB HIS 60 8.653 21.770 22.978 1.00 0.00 ATOM 451 CG HIS 60 7.809 21.670 21.746 1.00 0.00 ATOM 452 CD2 HIS 60 8.067 22.002 20.460 1.00 0.00 ATOM 453 ND1 HIS 60 6.522 21.173 21.762 1.00 0.00 ATOM 454 CE1 HIS 60 6.026 21.204 20.538 1.00 0.00 ATOM 455 NE2 HIS 60 6.943 21.702 19.730 1.00 0.00 ATOM 456 O HIS 60 10.284 23.111 25.228 1.00 0.00 ATOM 457 C HIS 60 9.073 22.890 25.216 1.00 0.00 ATOM 458 N ASP 61 8.384 22.596 26.315 1.00 0.00 ATOM 459 CA ASP 61 9.036 22.515 27.616 1.00 0.00 ATOM 460 CB ASP 61 7.966 22.350 28.681 1.00 0.00 ATOM 461 CG ASP 61 8.561 22.441 30.066 1.00 0.00 ATOM 462 OD1 ASP 61 9.793 22.276 30.199 1.00 0.00 ATOM 463 OD2 ASP 61 7.791 22.677 31.020 1.00 0.00 ATOM 464 O ASP 61 9.365 20.175 27.944 1.00 0.00 ATOM 465 C ASP 61 9.881 21.279 27.763 1.00 0.00 ATOM 466 N LEU 62 11.191 21.449 27.626 1.00 0.00 ATOM 467 CA LEU 62 12.068 20.309 27.677 1.00 0.00 ATOM 468 CB LEU 62 12.966 20.252 26.441 1.00 0.00 ATOM 469 CG LEU 62 12.144 19.981 25.174 1.00 0.00 ATOM 470 CD1 LEU 62 13.080 20.025 23.998 1.00 0.00 ATOM 471 CD2 LEU 62 11.528 18.575 25.152 1.00 0.00 ATOM 472 O LEU 62 13.952 19.831 29.084 1.00 0.00 ATOM 473 C LEU 62 12.824 20.317 29.002 1.00 0.00 ATOM 474 N LYS 63 12.199 20.869 30.038 1.00 0.00 ATOM 475 CA LYS 63 12.833 20.936 31.385 1.00 0.00 ATOM 476 CB LYS 63 11.911 21.665 32.363 1.00 0.00 ATOM 477 CG LYS 63 12.505 21.874 33.750 1.00 0.00 ATOM 478 CD LYS 63 11.571 22.687 34.635 1.00 0.00 ATOM 479 CE LYS 63 12.152 22.876 36.029 1.00 0.00 ATOM 480 NZ LYS 63 11.261 23.692 36.897 1.00 0.00 ATOM 481 O LYS 63 14.267 19.071 31.823 1.00 0.00 ATOM 482 C LYS 63 13.121 19.503 31.832 1.00 0.00 ATOM 483 N TYR 64 12.096 18.770 32.258 1.00 0.00 ATOM 484 CA TYR 64 12.370 17.366 32.555 1.00 0.00 ATOM 485 CB TYR 64 11.879 17.128 33.982 1.00 0.00 ATOM 486 CG TYR 64 11.845 15.671 34.433 1.00 0.00 ATOM 487 CD1 TYR 64 12.895 14.815 34.168 1.00 0.00 ATOM 488 CD2 TYR 64 10.719 15.188 35.068 1.00 0.00 ATOM 489 CE1 TYR 64 12.860 13.477 34.548 1.00 0.00 ATOM 490 CE2 TYR 64 10.663 13.849 35.398 1.00 0.00 ATOM 491 CZ TYR 64 11.724 12.994 35.163 1.00 0.00 ATOM 492 OH TYR 64 11.628 11.705 35.543 1.00 0.00 ATOM 493 O TYR 64 10.809 15.954 31.381 1.00 0.00 ATOM 494 C TYR 64 11.911 16.471 31.396 1.00 0.00 ATOM 495 N GLY 65 12.700 16.495 30.338 1.00 0.00 ATOM 496 CA GLY 65 12.481 15.654 29.146 1.00 0.00 ATOM 497 O GLY 65 14.833 15.101 29.426 1.00 0.00 ATOM 498 C GLY 65 13.732 14.791 28.950 1.00 0.00 ATOM 499 N THR 66 13.504 13.624 28.390 1.00 0.00 ATOM 500 CA THR 66 14.606 12.688 28.115 1.00 0.00 ATOM 501 CB THR 66 14.081 11.283 27.769 1.00 0.00 ATOM 502 CG2 THR 66 13.238 10.732 28.910 1.00 0.00 ATOM 503 OG1 THR 66 13.284 11.348 26.579 1.00 0.00 ATOM 504 O THR 66 14.975 14.000 26.122 1.00 0.00 ATOM 505 C THR 66 15.466 13.234 26.953 1.00 0.00 ATOM 506 N PRO 67 16.702 12.741 26.804 1.00 0.00 ATOM 507 CA PRO 67 17.584 13.137 25.691 1.00 0.00 ATOM 508 CB PRO 67 18.770 12.233 25.750 1.00 0.00 ATOM 509 CG PRO 67 18.535 11.253 26.833 1.00 0.00 ATOM 510 CD PRO 67 17.304 11.621 27.586 1.00 0.00 ATOM 511 O PRO 67 17.053 13.593 23.394 1.00 0.00 ATOM 512 C PRO 67 16.996 12.788 24.320 1.00 0.00 ATOM 513 N GLU 68 16.282 11.667 24.285 1.00 0.00 ATOM 514 CA GLU 68 15.587 11.178 23.086 1.00 0.00 ATOM 515 CB GLU 68 15.094 9.745 23.299 1.00 0.00 ATOM 516 CG GLU 68 16.201 8.702 23.357 1.00 0.00 ATOM 517 CD GLU 68 15.653 7.344 23.697 1.00 0.00 ATOM 518 OE1 GLU 68 14.475 7.243 23.946 1.00 0.00 ATOM 519 OE2 GLU 68 16.387 6.388 23.600 1.00 0.00 ATOM 520 O GLU 68 14.354 12.571 21.571 1.00 0.00 ATOM 521 C GLU 68 14.466 12.145 22.721 1.00 0.00 ATOM 522 N LEU 69 13.637 12.491 23.701 1.00 0.00 ATOM 523 CA LEU 69 12.513 13.424 23.468 1.00 0.00 ATOM 524 CB LEU 69 11.766 13.716 24.741 1.00 0.00 ATOM 525 CG LEU 69 10.580 14.693 24.540 1.00 0.00 ATOM 526 CD1 LEU 69 9.500 14.095 23.660 1.00 0.00 ATOM 527 CD2 LEU 69 9.944 15.060 25.892 1.00 0.00 ATOM 528 O LEU 69 12.509 15.307 21.970 1.00 0.00 ATOM 529 C LEU 69 13.051 14.757 22.929 1.00 0.00 ATOM 530 N ALA 70 14.112 15.266 23.548 1.00 0.00 ATOM 531 CA ALA 70 14.706 16.526 23.116 1.00 0.00 ATOM 532 CB ALA 70 15.879 16.893 24.025 1.00 0.00 ATOM 533 O ALA 70 15.016 17.349 20.885 1.00 0.00 ATOM 534 C ALA 70 15.218 16.435 21.684 1.00 0.00 ATOM 535 N ALA 71 15.883 15.329 21.360 1.00 0.00 ATOM 536 CA ALA 71 16.434 15.118 19.981 1.00 0.00 ATOM 537 CB ALA 71 17.208 13.824 19.911 1.00 0.00 ATOM 538 O ALA 71 15.386 15.646 17.864 1.00 0.00 ATOM 539 C ALA 71 15.273 15.073 18.949 1.00 0.00 ATOM 540 N GLN 72 14.182 14.399 19.298 1.00 0.00 ATOM 541 CA GLN 72 13.036 14.299 18.403 1.00 0.00 ATOM 542 CB GLN 72 11.964 13.383 18.998 1.00 0.00 ATOM 543 CG GLN 72 12.328 11.908 18.987 1.00 0.00 ATOM 544 CD GLN 72 11.295 11.052 19.696 1.00 0.00 ATOM 545 OE1 GLN 72 10.339 11.566 20.284 1.00 0.00 ATOM 546 NE2 GLN 72 11.483 9.739 19.647 1.00 0.00 ATOM 547 O GLN 72 12.321 16.152 17.020 1.00 0.00 ATOM 548 C GLN 72 12.520 15.744 18.166 1.00 0.00 ATOM 549 N ILE 73 12.311 16.492 19.244 1.00 0.00 ATOM 550 CA ILE 73 11.830 17.864 19.130 1.00 0.00 ATOM 551 CB ILE 73 11.676 18.568 20.478 1.00 0.00 ATOM 552 CG1 ILE 73 10.546 17.932 21.297 1.00 0.00 ATOM 553 CG2 ILE 73 11.466 20.074 20.346 1.00 0.00 ATOM 554 CD1 ILE 73 9.135 18.104 20.785 1.00 0.00 ATOM 555 O ILE 73 12.314 19.388 17.348 1.00 0.00 ATOM 556 C ILE 73 12.757 18.710 18.263 1.00 0.00 ATOM 557 N ILE 74 14.055 18.599 18.503 1.00 0.00 ATOM 558 CA ILE 74 15.042 19.335 17.688 1.00 0.00 ATOM 559 CB ILE 74 16.471 18.989 18.082 1.00 0.00 ATOM 560 CG1 ILE 74 16.760 19.627 19.440 1.00 0.00 ATOM 561 CG2 ILE 74 17.417 19.616 17.082 1.00 0.00 ATOM 562 CD1 ILE 74 18.093 19.204 20.067 1.00 0.00 ATOM 563 O ILE 74 14.766 19.911 15.415 1.00 0.00 ATOM 564 C ILE 74 14.843 18.993 16.214 1.00 0.00 ATOM 565 N GLN 75 14.858 17.700 15.923 1.00 0.00 ATOM 566 CA GLN 75 14.711 17.196 14.542 1.00 0.00 ATOM 567 CB GLN 75 14.600 15.733 14.498 1.00 0.00 ATOM 568 CG GLN 75 14.461 15.200 13.070 1.00 0.00 ATOM 569 CD GLN 75 14.482 13.685 13.003 1.00 0.00 ATOM 570 OE1 GLN 75 14.904 12.996 13.938 1.00 0.00 ATOM 571 NE2 GLN 75 14.020 13.111 11.893 1.00 0.00 ATOM 572 O GLN 75 13.544 18.473 12.899 1.00 0.00 ATOM 573 C GLN 75 13.436 17.726 13.862 1.00 0.00 ATOM 574 N ALA 76 12.380 17.720 14.674 1.00 0.00 ATOM 575 CA ALA 76 11.084 18.281 14.263 1.00 0.00 ATOM 576 CB ALA 76 9.973 17.821 15.236 1.00 0.00 ATOM 577 O ALA 76 10.161 20.373 13.475 1.00 0.00 ATOM 578 C ALA 76 11.048 19.826 14.131 1.00 0.00 ATOM 579 N SER 77 12.009 20.505 14.753 1.00 0.00 ATOM 580 CA SER 77 12.067 21.960 14.689 1.00 0.00 ATOM 581 CB SER 77 13.063 22.503 15.694 1.00 0.00 ATOM 582 OG SER 77 12.677 22.239 17.015 1.00 0.00 ATOM 583 O SER 77 13.153 21.587 12.566 1.00 0.00 ATOM 584 C SER 77 12.460 22.332 13.258 1.00 0.00 ATOM 585 N GLY 78 12.041 23.529 12.897 1.00 0.00 ATOM 586 CA GLY 78 12.121 24.059 11.538 1.00 0.00 ATOM 587 O GLY 78 14.445 24.518 11.915 1.00 0.00 ATOM 588 C GLY 78 13.442 24.761 11.243 1.00 0.00 ATOM 589 N GLU 79 13.442 25.630 10.238 1.00 0.00 ATOM 590 CA GLU 79 14.634 26.346 9.879 1.00 0.00 ATOM 591 CB GLU 79 13.976 27.532 8.790 1.00 0.00 ATOM 592 CG GLU 79 12.978 27.088 7.716 1.00 0.00 ATOM 593 CD GLU 79 12.470 28.216 6.816 1.00 0.00 ATOM 594 OE1 GLU 79 12.151 27.908 5.642 1.00 0.00 ATOM 595 OE2 GLU 79 12.367 29.389 7.263 1.00 0.00 ATOM 596 O GLU 79 16.322 27.287 11.252 1.00 0.00 ATOM 597 C GLU 79 15.120 27.195 10.998 1.00 0.00 ATOM 598 N ARG 80 14.185 27.834 11.695 1.00 0.00 ATOM 599 CA ARG 80 14.536 28.694 12.818 1.00 0.00 ATOM 600 CB ARG 80 13.860 30.068 12.714 1.00 0.00 ATOM 601 CG ARG 80 14.105 30.967 13.918 1.00 0.00 ATOM 602 CD ARG 80 13.534 32.362 13.704 1.00 0.00 ATOM 603 NE ARG 80 13.692 33.198 14.889 1.00 0.00 ATOM 604 CZ ARG 80 13.440 34.503 14.922 1.00 0.00 ATOM 605 NH1 ARG 80 13.017 35.123 13.829 1.00 0.00 ATOM 606 NH2 ARG 80 13.609 35.184 16.044 1.00 0.00 ATOM 607 O ARG 80 13.058 27.632 14.381 1.00 0.00 ATOM 608 C ARG 80 14.219 27.937 14.103 1.00 0.00 ATOM 609 N VAL 81 15.250 27.633 14.885 1.00 0.00 ATOM 610 CA VAL 81 15.057 26.929 16.108 1.00 0.00 ATOM 611 CB VAL 81 15.870 25.580 16.161 1.00 0.00 ATOM 612 CG1 VAL 81 15.559 24.799 17.426 1.00 0.00 ATOM 613 CG2 VAL 81 15.560 24.719 14.946 1.00 0.00 ATOM 614 O VAL 81 16.482 28.377 17.398 1.00 0.00 ATOM 615 C VAL 81 15.372 27.861 17.263 1.00 0.00 ATOM 616 N ASN 82 14.343 28.161 18.056 1.00 0.00 ATOM 617 CA ASN 82 14.504 29.019 19.229 1.00 0.00 ATOM 618 CB ASN 82 13.193 29.767 19.475 1.00 0.00 ATOM 619 CG ASN 82 13.372 31.251 19.638 1.00 0.00 ATOM 620 ND2 ASN 82 12.504 31.862 20.438 1.00 0.00 ATOM 621 OD1 ASN 82 14.239 31.857 19.012 1.00 0.00 ATOM 622 O ASN 82 13.849 27.453 20.926 1.00 0.00 ATOM 623 C ASN 82 14.757 28.132 20.443 1.00 0.00 ATOM 624 N LEU 83 15.993 28.138 20.935 1.00 0.00 ATOM 625 CA LEU 83 16.339 27.337 22.085 1.00 0.00 ATOM 626 CB LEU 83 17.606 26.518 21.830 1.00 0.00 ATOM 627 CG LEU 83 17.535 25.592 20.613 1.00 0.00 ATOM 628 CD1 LEU 83 18.760 24.687 20.540 1.00 0.00 ATOM 629 CD2 LEU 83 16.320 24.687 20.711 1.00 0.00 ATOM 630 O LEU 83 17.209 29.319 23.143 1.00 0.00 ATOM 631 C LEU 83 16.600 28.257 23.271 1.00 0.00 ATOM 632 N THR 84 16.102 27.796 24.400 1.00 0.00 ATOM 633 CA THR 84 16.434 28.405 25.699 1.00 0.00 ATOM 634 CB THR 84 15.179 28.601 26.570 1.00 0.00 ATOM 635 CG2 THR 84 15.551 29.201 27.917 1.00 0.00 ATOM 636 OG1 THR 84 14.262 29.475 25.899 1.00 0.00 ATOM 637 O THR 84 17.189 26.320 26.574 1.00 0.00 ATOM 638 C THR 84 17.441 27.508 26.363 1.00 0.00 ATOM 639 N ILE 85 18.598 28.069 26.699 1.00 0.00 ATOM 640 CA ILE 85 19.651 27.299 27.350 1.00 0.00 ATOM 641 CB ILE 85 20.902 27.163 26.471 1.00 0.00 ATOM 642 CG1 ILE 85 21.428 28.552 26.083 1.00 0.00 ATOM 643 CG2 ILE 85 20.588 26.266 25.270 1.00 0.00 ATOM 644 CD1 ILE 85 22.879 28.596 25.614 1.00 0.00 ATOM 645 O ILE 85 19.757 29.144 28.844 1.00 0.00 ATOM 646 C ILE 85 19.982 27.948 28.655 1.00 0.00 ATOM 647 N ALA 86 20.523 27.161 29.580 1.00 0.00 ATOM 648 CA ALA 86 20.890 27.680 30.891 1.00 0.00 ATOM 649 CB ALA 86 19.913 27.167 31.964 1.00 0.00 ATOM 650 O ALA 86 22.689 26.088 31.069 1.00 0.00 ATOM 651 C ALA 86 22.330 27.268 31.152 1.00 0.00 ATOM 652 N ARG 87 23.121 28.307 31.365 1.00 0.00 ATOM 653 CA ARG 87 24.550 28.165 31.675 1.00 0.00 ATOM 654 CB ARG 87 25.372 28.507 30.427 1.00 0.00 ATOM 655 CG ARG 87 25.293 29.958 29.980 1.00 0.00 ATOM 656 CD ARG 87 26.124 30.090 28.711 1.00 0.00 ATOM 657 NE ARG 87 26.076 31.501 28.304 1.00 0.00 ATOM 658 CZ ARG 87 26.507 31.953 27.135 1.00 0.00 ATOM 659 NH1 ARG 87 27.037 31.165 26.244 1.00 0.00 ATOM 660 NH2 ARG 87 26.469 33.224 26.818 1.00 0.00 ATOM 661 O ARG 87 24.120 29.902 33.269 1.00 0.00 ATOM 662 C ARG 87 24.920 29.052 32.878 1.00 0.00 ATOM 663 N PRO 88 26.089 28.840 33.488 1.00 0.00 ATOM 664 CA PRO 88 26.599 29.707 34.560 1.00 0.00 ATOM 665 CB PRO 88 28.029 29.245 34.821 1.00 0.00 ATOM 666 CG PRO 88 27.988 27.786 34.417 1.00 0.00 ATOM 667 CD PRO 88 27.029 27.740 33.237 1.00 0.00 ATOM 668 O PRO 88 26.622 31.411 32.834 1.00 0.00 ATOM 669 C PRO 88 26.651 31.138 34.034 1.00 0.00 ATOM 670 N GLY 89 26.751 32.026 35.006 1.00 0.00 ATOM 671 CA GLY 89 26.772 33.486 34.819 1.00 0.00 ATOM 672 O GLY 89 29.041 33.293 34.078 1.00 0.00 ATOM 673 C GLY 89 27.963 33.867 33.960 1.00 0.00 ATOM 674 N LYS 90 27.742 34.819 33.063 1.00 0.00 ATOM 675 CA LYS 90 28.836 35.320 32.205 1.00 0.00 ATOM 676 CB LYS 90 28.331 36.515 31.410 1.00 0.00 ATOM 677 CG LYS 90 29.374 37.034 30.446 1.00 0.00 ATOM 678 CD LYS 90 28.821 38.155 29.564 1.00 0.00 ATOM 679 CE LYS 90 29.905 38.588 28.585 1.00 0.00 ATOM 680 NZ LYS 90 29.393 39.550 27.573 1.00 0.00 ATOM 681 O LYS 90 29.686 36.303 34.191 1.00 0.00 ATOM 682 C LYS 90 29.989 35.751 33.138 1.00 0.00 ATOM 683 N PRO 91 31.257 35.498 32.807 1.00 0.00 ATOM 684 CA PRO 91 32.409 35.929 33.640 1.00 0.00 ATOM 685 CB PRO 91 33.615 35.731 32.736 1.00 0.00 ATOM 686 CG PRO 91 33.203 34.491 31.947 1.00 0.00 ATOM 687 CD PRO 91 31.723 34.718 31.656 1.00 0.00 ATOM 688 O PRO 91 32.433 37.708 35.230 1.00 0.00 ATOM 689 C PRO 91 32.283 37.399 34.060 1.00 0.00 ATOM 690 N GLU 92 31.753 38.227 33.149 1.00 0.00 ATOM 691 CA GLU 92 31.399 39.623 33.457 1.00 0.00 ATOM 692 CB GLU 92 30.996 40.385 32.214 1.00 0.00 ATOM 693 CG GLU 92 30.581 41.826 32.466 1.00 0.00 ATOM 694 CD GLU 92 31.652 42.696 33.124 1.00 0.00 ATOM 695 OE1 GLU 92 32.857 42.338 33.133 1.00 0.00 ATOM 696 OE2 GLU 92 31.273 43.769 33.640 1.00 0.00 ATOM 697 O GLU 92 30.370 40.510 35.459 1.00 0.00 ATOM 698 C GLU 92 30.283 39.744 34.511 1.00 0.00 ATOM 699 N ILE 93 29.215 38.987 34.350 1.00 0.00 ATOM 700 CA ILE 93 28.153 38.908 35.377 1.00 0.00 ATOM 701 CB ILE 93 27.012 37.989 34.876 1.00 0.00 ATOM 702 CG1 ILE 93 26.310 38.612 33.664 1.00 0.00 ATOM 703 CG2 ILE 93 25.982 37.701 35.985 1.00 0.00 ATOM 704 CD1 ILE 93 25.312 37.685 32.955 1.00 0.00 ATOM 705 O ILE 93 28.182 38.862 37.788 1.00 0.00 ATOM 706 C ILE 93 28.701 38.454 36.747 1.00 0.00 ATOM 707 N GLU 94 29.477 37.374 36.713 1.00 0.00 ATOM 708 CA GLU 94 30.021 36.728 37.923 1.00 0.00 ATOM 709 CB GLU 94 30.767 35.408 37.565 1.00 0.00 ATOM 710 CG GLU 94 29.863 34.320 37.009 1.00 0.00 ATOM 711 CD GLU 94 30.501 32.950 37.116 1.00 0.00 ATOM 712 OE1 GLU 94 31.648 32.888 37.614 1.00 0.00 ATOM 713 OE2 GLU 94 29.850 31.964 36.709 1.00 0.00 ATOM 714 O GLU 94 30.972 37.603 39.942 1.00 0.00 ATOM 715 C GLU 94 31.018 37.596 38.713 1.00 0.00 ATOM 716 N LEU 95 31.967 38.167 37.961 1.00 0.00 ATOM 717 CA LEU 95 32.834 39.211 38.513 1.00 0.00 ATOM 718 CB LEU 95 33.826 39.756 37.468 1.00 0.00 ATOM 719 CG LEU 95 34.983 38.796 37.125 1.00 0.00 ATOM 720 CD1 LEU 95 35.729 39.263 35.845 1.00 0.00 ATOM 721 CD2 LEU 95 35.906 38.712 38.280 1.00 0.00 ATOM 722 O LEU 95 32.395 40.915 40.110 1.00 0.00 ATOM 723 C LEU 95 32.025 40.401 39.088 1.00 0.00 TER END