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 1 Sat Aug 16 10:54:17 2008 MODEL 1 PARENT N/A ATOM 1 N SER 1 25.931 32.947 38.891 1.00 0.00 ATOM 2 CA SER 1 24.643 32.279 38.970 1.00 0.00 ATOM 3 CB SER 1 23.611 33.197 39.625 1.00 0.00 ATOM 4 OG SER 1 23.268 34.236 38.727 1.00 0.00 ATOM 5 O SER 1 24.715 32.353 36.558 1.00 0.00 ATOM 6 C SER 1 24.217 31.869 37.574 1.00 0.00 ATOM 7 N MET 2 23.197 31.040 37.576 1.00 0.00 ATOM 8 CA MET 2 22.634 30.550 36.318 1.00 0.00 ATOM 9 CB MET 2 21.640 29.422 36.584 1.00 0.00 ATOM 10 CG MET 2 22.268 28.142 37.120 1.00 0.00 ATOM 11 SD MET 2 23.507 27.455 36.005 1.00 0.00 ATOM 12 CE MET 2 22.470 26.875 34.666 1.00 0.00 ATOM 13 O MET 2 21.365 32.594 36.186 1.00 0.00 ATOM 14 C MET 2 21.958 31.698 35.574 1.00 0.00 ATOM 15 N GLU 3 22.317 31.768 34.305 1.00 0.00 ATOM 16 CA GLU 3 21.763 32.752 33.375 1.00 0.00 ATOM 17 CB GLU 3 22.867 33.572 32.724 1.00 0.00 ATOM 18 CG GLU 3 23.526 34.556 33.626 1.00 0.00 ATOM 19 CD GLU 3 22.659 35.767 33.930 1.00 0.00 ATOM 20 OE1 GLU 3 21.789 36.150 33.099 1.00 0.00 ATOM 21 OE2 GLU 3 22.882 36.326 35.023 1.00 0.00 ATOM 22 O GLU 3 21.615 30.980 31.765 1.00 0.00 ATOM 23 C GLU 3 21.097 31.996 32.230 1.00 0.00 ATOM 24 N ILE 4 19.951 32.495 31.776 1.00 0.00 ATOM 25 CA ILE 4 19.253 31.863 30.707 1.00 0.00 ATOM 26 CB ILE 4 17.782 31.744 31.073 1.00 0.00 ATOM 27 CG1 ILE 4 17.615 30.877 32.312 1.00 0.00 ATOM 28 CG2 ILE 4 17.047 31.080 29.922 1.00 0.00 ATOM 29 CD1 ILE 4 16.201 30.931 32.835 1.00 0.00 ATOM 30 O ILE 4 19.397 33.906 29.467 1.00 0.00 ATOM 31 C ILE 4 19.484 32.678 29.448 1.00 0.00 ATOM 32 N LEU 5 19.778 31.994 28.346 1.00 0.00 ATOM 33 CA LEU 5 20.018 32.672 27.077 1.00 0.00 ATOM 34 CB LEU 5 21.517 32.601 26.699 1.00 0.00 ATOM 35 CG LEU 5 21.916 33.083 25.301 1.00 0.00 ATOM 36 CD1 LEU 5 21.786 34.598 25.198 1.00 0.00 ATOM 37 CD2 LEU 5 23.341 32.650 24.975 1.00 0.00 ATOM 38 O LEU 5 19.213 30.851 25.816 1.00 0.00 ATOM 39 C LEU 5 19.275 32.073 25.964 1.00 0.00 ATOM 40 N GLN 6 18.680 32.930 25.141 1.00 0.00 ATOM 41 CA GLN 6 17.912 32.465 23.992 1.00 0.00 ATOM 42 CB GLN 6 16.724 33.389 23.750 1.00 0.00 ATOM 43 CG GLN 6 16.986 34.852 24.050 1.00 0.00 ATOM 44 CD GLN 6 15.712 35.671 24.196 1.00 0.00 ATOM 45 OE1 GLN 6 15.753 36.822 24.627 1.00 0.00 ATOM 46 NE2 GLN 6 14.577 35.083 23.835 1.00 0.00 ATOM 47 O GLN 6 19.609 33.303 22.519 1.00 0.00 ATOM 48 C GLN 6 18.889 32.353 22.827 1.00 0.00 ATOM 49 N VAL 7 18.912 31.191 22.181 1.00 0.00 ATOM 50 CA VAL 7 19.798 30.980 21.062 1.00 0.00 ATOM 51 CB VAL 7 20.912 29.977 21.409 1.00 0.00 ATOM 52 CG1 VAL 7 21.881 29.832 20.245 1.00 0.00 ATOM 53 CG2 VAL 7 21.653 30.417 22.664 1.00 0.00 ATOM 54 O VAL 7 18.317 29.463 19.991 1.00 0.00 ATOM 55 C VAL 7 18.998 30.485 19.903 1.00 0.00 ATOM 56 N ALA 8 19.072 31.208 18.790 1.00 0.00 ATOM 57 CA ALA 8 18.338 30.824 17.590 1.00 0.00 ATOM 58 CB ALA 8 17.692 32.043 17.021 1.00 0.00 ATOM 59 O ALA 8 20.392 30.801 16.358 1.00 0.00 ATOM 60 C ALA 8 19.333 30.228 16.606 1.00 0.00 ATOM 61 N LEU 9 18.959 29.120 16.111 1.00 0.00 ATOM 62 CA LEU 9 19.826 28.443 15.166 1.00 0.00 ATOM 63 CB LEU 9 20.330 27.141 15.800 1.00 0.00 ATOM 64 CG LEU 9 21.214 27.318 17.041 1.00 0.00 ATOM 65 CD1 LEU 9 20.363 27.239 18.303 1.00 0.00 ATOM 66 CD2 LEU 9 22.296 26.249 17.053 1.00 0.00 ATOM 67 O LEU 9 17.861 27.829 13.867 1.00 0.00 ATOM 68 C LEU 9 19.032 28.268 13.880 1.00 0.00 ATOM 69 N HIS 10 19.684 28.706 12.773 1.00 0.00 ATOM 70 CA HIS 10 19.052 28.518 11.461 1.00 0.00 ATOM 71 CB HIS 10 19.276 29.776 10.618 1.00 0.00 ATOM 72 CG HIS 10 18.571 30.988 11.147 1.00 0.00 ATOM 73 CD2 HIS 10 17.399 31.565 10.790 1.00 0.00 ATOM 74 ND1 HIS 10 19.079 31.753 12.175 1.00 0.00 ATOM 75 CE1 HIS 10 18.247 32.750 12.429 1.00 0.00 ATOM 76 NE2 HIS 10 17.222 32.658 11.602 1.00 0.00 ATOM 77 O HIS 10 20.577 27.495 9.996 1.00 0.00 ATOM 78 C HIS 10 19.589 27.314 10.705 1.00 0.00 ATOM 79 N LYS 11 18.984 26.138 10.863 1.00 0.00 ATOM 80 CA LYS 11 19.484 24.858 10.308 1.00 0.00 ATOM 81 CB LYS 11 19.351 23.782 11.387 1.00 0.00 ATOM 82 CG LYS 11 17.923 23.315 11.638 1.00 0.00 ATOM 83 CD LYS 11 17.895 22.061 12.499 1.00 0.00 ATOM 84 CE LYS 11 16.469 21.610 12.776 1.00 0.00 ATOM 85 NZ LYS 11 16.425 20.316 13.509 1.00 0.00 ATOM 86 O LYS 11 19.208 23.326 8.481 1.00 0.00 ATOM 87 C LYS 11 18.843 24.385 9.003 1.00 0.00 ATOM 88 N ARG 12 17.906 25.114 8.478 1.00 0.00 ATOM 89 CA ARG 12 17.169 24.760 7.265 1.00 0.00 ATOM 90 CB ARG 12 16.009 25.717 6.959 1.00 0.00 ATOM 91 CG ARG 12 16.427 27.165 6.692 1.00 0.00 ATOM 92 CD ARG 12 15.226 27.908 6.120 1.00 0.00 ATOM 93 NE ARG 12 15.510 29.338 6.000 1.00 0.00 ATOM 94 CZ ARG 12 16.349 29.866 5.100 1.00 0.00 ATOM 95 NH1 ARG 12 17.014 29.123 4.240 1.00 0.00 ATOM 96 NH2 ARG 12 16.581 31.146 5.062 1.00 0.00 ATOM 97 O ARG 12 17.617 24.052 5.016 1.00 0.00 ATOM 98 C ARG 12 18.053 24.592 6.033 1.00 0.00 ATOM 99 N ASP 13 19.296 25.054 6.128 1.00 0.00 ATOM 100 CA ASP 13 20.262 24.947 4.988 1.00 0.00 ATOM 101 CB ASP 13 21.262 26.104 5.055 1.00 0.00 ATOM 102 CG ASP 13 20.645 27.480 4.830 1.00 0.00 ATOM 103 OD1 ASP 13 19.924 27.637 3.876 1.00 0.00 ATOM 104 OD2 ASP 13 20.774 28.312 5.696 1.00 0.00 ATOM 105 O ASP 13 21.644 23.276 3.944 1.00 0.00 ATOM 106 C ASP 13 21.065 23.638 4.968 1.00 0.00 ATOM 107 N SER 14 21.094 22.938 6.099 1.00 0.00 ATOM 108 CA SER 14 21.824 21.680 6.189 1.00 0.00 ATOM 109 CB SER 14 23.086 21.905 7.000 1.00 0.00 ATOM 110 OG SER 14 23.978 22.773 6.356 1.00 0.00 ATOM 111 O SER 14 21.182 20.108 7.877 1.00 0.00 ATOM 112 C SER 14 20.926 20.611 6.781 1.00 0.00 ATOM 113 N GLY 15 19.869 20.257 6.056 1.00 0.00 ATOM 114 CA GLY 15 18.938 19.237 6.524 1.00 0.00 ATOM 115 O GLY 15 17.830 20.551 8.199 1.00 0.00 ATOM 116 C GLY 15 18.438 19.511 7.939 1.00 0.00 ATOM 117 N GLU 16 18.693 18.577 8.850 1.00 0.00 ATOM 118 CA GLU 16 18.270 18.741 10.197 1.00 0.00 ATOM 119 CB GLU 16 17.149 17.772 10.579 1.00 0.00 ATOM 120 CG GLU 16 15.850 17.980 9.813 1.00 0.00 ATOM 121 CD GLU 16 14.838 16.923 10.157 1.00 0.00 ATOM 122 OE1 GLU 16 15.157 16.050 10.928 1.00 0.00 ATOM 123 OE2 GLU 16 13.711 17.048 9.738 1.00 0.00 ATOM 124 O GLU 16 19.527 17.772 11.960 1.00 0.00 ATOM 125 C GLU 16 19.490 18.585 11.035 1.00 0.00 ATOM 126 N GLN 17 20.517 19.368 10.723 1.00 0.00 ATOM 127 CA GLN 17 21.767 19.310 11.472 1.00 0.00 ATOM 128 CB GLN 17 22.921 19.112 10.486 1.00 0.00 ATOM 129 CG GLN 17 22.877 17.792 9.734 1.00 0.00 ATOM 130 CD GLN 17 24.072 17.609 8.817 1.00 0.00 ATOM 131 OE1 GLN 17 24.954 18.469 8.744 1.00 0.00 ATOM 132 NE2 GLN 17 24.105 16.486 8.109 1.00 0.00 ATOM 133 O GLN 17 22.867 21.398 11.981 1.00 0.00 ATOM 134 C GLN 17 22.006 20.574 12.274 1.00 0.00 ATOM 135 N LEU 18 21.426 20.555 13.466 1.00 0.00 ATOM 136 CA LEU 18 21.658 21.643 14.434 1.00 0.00 ATOM 137 CB LEU 18 20.563 21.523 15.508 1.00 0.00 ATOM 138 CG LEU 18 20.498 22.669 16.529 1.00 0.00 ATOM 139 CD1 LEU 18 20.361 24.000 15.830 1.00 0.00 ATOM 140 CD2 LEU 18 19.248 22.596 17.397 1.00 0.00 ATOM 141 O LEU 18 23.664 22.644 15.393 1.00 0.00 ATOM 142 C LEU 18 23.173 21.641 14.874 1.00 0.00 ATOM 143 N GLY 19 23.867 20.528 14.658 1.00 0.00 ATOM 144 CA GLY 19 25.275 20.432 15.028 1.00 0.00 ATOM 145 O GLY 19 26.552 20.576 17.067 1.00 0.00 ATOM 146 C GLY 19 25.476 20.277 16.546 1.00 0.00 ATOM 147 N ILE 20 24.444 19.811 17.242 1.00 0.00 ATOM 148 CA ILE 20 24.529 19.624 18.686 1.00 0.00 ATOM 149 CB ILE 20 23.545 20.603 19.361 1.00 0.00 ATOM 150 CG1 ILE 20 22.088 20.345 18.986 1.00 0.00 ATOM 151 CG2 ILE 20 23.895 22.031 18.973 1.00 0.00 ATOM 152 CD1 ILE 20 21.112 21.099 19.906 1.00 0.00 ATOM 153 O ILE 20 23.230 17.602 18.578 1.00 0.00 ATOM 154 C ILE 20 24.168 18.206 19.093 1.00 0.00 ATOM 155 N LYS 21 24.765 17.776 20.188 1.00 0.00 ATOM 156 CA LYS 21 24.428 16.482 20.794 1.00 0.00 ATOM 157 CB LYS 21 25.641 15.552 20.781 1.00 0.00 ATOM 158 CG LYS 21 26.098 15.135 19.389 1.00 0.00 ATOM 159 CD LYS 21 27.252 14.144 19.459 1.00 0.00 ATOM 160 CE LYS 21 27.734 13.755 18.069 1.00 0.00 ATOM 161 NZ LYS 21 28.841 12.763 18.122 1.00 0.00 ATOM 162 O LYS 21 24.663 17.395 23.000 1.00 0.00 ATOM 163 C LYS 21 23.970 16.734 22.226 1.00 0.00 ATOM 164 N LEU 22 22.801 16.206 22.579 1.00 0.00 ATOM 165 CA LEU 22 22.259 16.381 23.938 1.00 0.00 ATOM 166 CB LEU 22 20.808 16.834 23.829 1.00 0.00 ATOM 167 CG LEU 22 20.662 18.182 23.118 1.00 0.00 ATOM 168 CD1 LEU 22 19.195 18.499 22.966 1.00 0.00 ATOM 169 CD2 LEU 22 21.377 19.303 23.844 1.00 0.00 ATOM 170 O LEU 22 22.322 13.995 24.096 1.00 0.00 ATOM 171 C LEU 22 22.283 15.070 24.696 1.00 0.00 ATOM 172 N VAL 23 22.261 15.154 26.023 1.00 0.00 ATOM 173 CA VAL 23 22.279 13.958 26.856 1.00 0.00 ATOM 174 CB VAL 23 23.740 13.513 27.085 1.00 0.00 ATOM 175 CG1 VAL 23 24.575 14.530 27.849 1.00 0.00 ATOM 176 CG2 VAL 23 23.851 12.157 27.783 1.00 0.00 ATOM 177 O VAL 23 21.578 15.419 28.651 1.00 0.00 ATOM 178 C VAL 23 21.535 14.292 28.154 1.00 0.00 ATOM 179 N ARG 24 20.867 13.275 28.650 1.00 0.00 ATOM 180 CA ARG 24 20.322 13.311 30.027 1.00 0.00 ATOM 181 CB ARG 24 19.153 12.354 30.205 1.00 0.00 ATOM 182 CG ARG 24 18.679 12.185 31.640 1.00 0.00 ATOM 183 CD ARG 24 17.455 11.357 31.787 1.00 0.00 ATOM 184 NE ARG 24 17.663 9.931 31.589 1.00 0.00 ATOM 185 CZ ARG 24 16.675 9.021 31.483 1.00 0.00 ATOM 186 NH1 ARG 24 15.414 9.375 31.596 1.00 0.00 ATOM 187 NH2 ARG 24 17.009 7.758 31.290 1.00 0.00 ATOM 188 O ARG 24 22.366 12.289 30.776 1.00 0.00 ATOM 189 C ARG 24 21.446 13.071 31.029 1.00 0.00 ATOM 190 N ARG 25 21.202 13.567 32.231 1.00 0.00 ATOM 191 CA ARG 25 22.142 13.340 33.338 1.00 0.00 ATOM 192 CB ARG 25 22.587 14.659 33.965 1.00 0.00 ATOM 193 CG ARG 25 23.501 15.434 33.025 1.00 0.00 ATOM 194 CD ARG 25 23.954 16.695 33.744 1.00 0.00 ATOM 195 NE ARG 25 24.755 17.580 32.879 1.00 0.00 ATOM 196 CZ ARG 25 25.327 18.716 33.283 1.00 0.00 ATOM 197 NH1 ARG 25 25.246 19.169 34.533 1.00 0.00 ATOM 198 NH2 ARG 25 25.960 19.469 32.406 1.00 0.00 ATOM 199 O ARG 25 20.364 12.408 34.650 1.00 0.00 ATOM 200 C ARG 25 21.569 12.406 34.396 1.00 0.00 ATOM 201 N THR 26 22.433 11.605 35.014 1.00 0.00 ATOM 202 CA THR 26 21.996 10.662 36.056 1.00 0.00 ATOM 203 CB THR 26 23.182 9.800 36.527 1.00 0.00 ATOM 204 CG2 THR 26 22.755 8.876 37.656 1.00 0.00 ATOM 205 OG1 THR 26 23.670 9.017 35.430 1.00 0.00 ATOM 206 O THR 26 20.281 11.026 37.669 1.00 0.00 ATOM 207 C THR 26 21.389 11.390 37.264 1.00 0.00 ATOM 208 N ASP 27 22.055 12.444 37.715 1.00 0.00 ATOM 209 CA ASP 27 21.667 13.146 38.957 1.00 0.00 ATOM 210 CB ASP 27 22.914 13.499 39.770 1.00 0.00 ATOM 211 CG ASP 27 23.722 12.295 40.239 1.00 0.00 ATOM 212 OD1 ASP 27 23.135 11.379 40.764 1.00 0.00 ATOM 213 OD2 ASP 27 24.888 12.231 39.930 1.00 0.00 ATOM 214 O ASP 27 20.498 15.118 39.651 1.00 0.00 ATOM 215 C ASP 27 20.840 14.397 38.712 1.00 0.00 ATOM 216 N GLU 28 20.518 14.657 37.450 1.00 0.00 ATOM 217 CA GLU 28 19.725 15.828 37.097 1.00 0.00 ATOM 218 CB GLU 28 20.607 16.893 36.432 1.00 0.00 ATOM 219 CG GLU 28 21.718 17.463 37.321 1.00 0.00 ATOM 220 CD GLU 28 21.196 18.000 38.646 1.00 0.00 ATOM 221 OE1 GLU 28 20.134 18.655 38.647 1.00 0.00 ATOM 222 OE2 GLU 28 21.860 17.772 39.682 1.00 0.00 ATOM 223 O GLU 28 18.868 14.570 35.237 1.00 0.00 ATOM 224 C GLU 28 18.647 15.440 36.080 1.00 0.00 ATOM 225 N PRO 29 17.446 16.137 36.116 1.00 0.00 ATOM 226 CA PRO 29 16.330 15.693 35.276 1.00 0.00 ATOM 227 CB PRO 29 15.109 16.193 36.036 1.00 0.00 ATOM 228 CG PRO 29 15.597 17.430 36.704 1.00 0.00 ATOM 229 CD PRO 29 17.005 17.104 37.134 1.00 0.00 ATOM 230 O PRO 29 15.534 15.651 33.018 1.00 0.00 ATOM 231 C PRO 29 16.289 16.192 33.816 1.00 0.00 ATOM 232 N GLY 30 17.085 17.196 33.481 1.00 0.00 ATOM 233 CA GLY 30 16.966 17.872 32.174 1.00 0.00 ATOM 234 O GLY 30 18.553 16.335 31.255 1.00 0.00 ATOM 235 C GLY 30 17.860 17.336 31.072 1.00 0.00 ATOM 236 N VAL 31 17.847 18.004 29.923 1.00 0.00 ATOM 237 CA VAL 31 18.668 17.582 28.795 1.00 0.00 ATOM 238 CB VAL 31 17.926 17.468 27.452 1.00 0.00 ATOM 239 CG1 VAL 31 17.067 16.219 27.427 1.00 0.00 ATOM 240 CG2 VAL 31 17.046 18.691 27.136 1.00 0.00 ATOM 241 O VAL 31 19.501 19.837 28.962 1.00 0.00 ATOM 242 C VAL 31 19.758 18.654 28.713 1.00 0.00 ATOM 243 N PHE 32 20.963 18.210 28.441 1.00 0.00 ATOM 244 CA PHE 32 22.107 19.125 28.376 1.00 0.00 ATOM 245 CB PHE 32 23.020 18.923 29.587 1.00 0.00 ATOM 246 CG PHE 32 22.307 19.012 30.905 1.00 0.00 ATOM 247 CD1 PHE 32 21.604 17.925 31.406 1.00 0.00 ATOM 248 CD2 PHE 32 22.337 20.182 31.650 1.00 0.00 ATOM 249 CE1 PHE 32 20.947 18.007 32.618 1.00 0.00 ATOM 250 CE2 PHE 32 21.682 20.265 32.863 1.00 0.00 ATOM 251 CZ PHE 32 20.986 19.176 33.348 1.00 0.00 ATOM 252 O PHE 32 22.780 17.913 26.418 1.00 0.00 ATOM 253 C PHE 32 22.896 18.943 27.084 1.00 0.00 ATOM 254 N ILE 33 23.697 19.944 26.732 1.00 0.00 ATOM 255 CA ILE 33 24.504 19.878 25.511 1.00 0.00 ATOM 256 CB ILE 33 24.854 21.291 25.007 1.00 0.00 ATOM 257 CG1 ILE 33 23.588 22.032 24.575 1.00 0.00 ATOM 258 CG2 ILE 33 25.850 21.214 23.861 1.00 0.00 ATOM 259 CD1 ILE 33 23.816 23.490 24.246 1.00 0.00 ATOM 260 O ILE 33 26.712 19.578 26.400 1.00 0.00 ATOM 261 C ILE 33 25.783 19.086 25.757 1.00 0.00 ATOM 262 N LEU 34 25.831 17.860 25.245 1.00 0.00 ATOM 263 CA LEU 34 27.012 17.010 25.416 1.00 0.00 ATOM 264 CB LEU 34 26.682 15.590 24.939 1.00 0.00 ATOM 265 CG LEU 34 27.858 14.604 24.964 1.00 0.00 ATOM 266 CD1 LEU 34 28.365 14.431 26.388 1.00 0.00 ATOM 267 CD2 LEU 34 27.414 13.270 24.382 1.00 0.00 ATOM 268 O LEU 34 29.349 17.545 25.118 1.00 0.00 ATOM 269 C LEU 34 28.234 17.494 24.598 1.00 0.00 ATOM 270 N ASP 35 28.011 17.843 23.336 1.00 0.00 ATOM 271 CA ASP 35 29.093 18.316 22.480 1.00 0.00 ATOM 272 CB ASP 35 29.897 17.135 21.930 1.00 0.00 ATOM 273 CG ASP 35 31.288 17.499 21.431 1.00 0.00 ATOM 274 OD1 ASP 35 31.665 18.640 21.559 1.00 0.00 ATOM 275 OD2 ASP 35 32.021 16.608 21.074 1.00 0.00 ATOM 276 O ASP 35 27.422 19.017 20.922 1.00 0.00 ATOM 277 C ASP 35 28.573 19.159 21.338 1.00 0.00 ATOM 278 N LEU 36 29.421 20.043 20.822 1.00 0.00 ATOM 279 CA LEU 36 29.031 20.908 19.715 1.00 0.00 ATOM 280 CB LEU 36 29.147 22.387 20.078 1.00 0.00 ATOM 281 CG LEU 36 28.302 22.793 21.286 1.00 0.00 ATOM 282 CD1 LEU 36 28.740 24.185 21.713 1.00 0.00 ATOM 283 CD2 LEU 36 26.822 22.802 20.945 1.00 0.00 ATOM 284 O LEU 36 31.161 20.739 18.626 1.00 0.00 ATOM 285 C LEU 36 29.945 20.568 18.543 1.00 0.00 ATOM 286 N LEU 37 29.358 20.085 17.453 1.00 0.00 ATOM 287 CA LEU 37 30.131 19.733 16.283 1.00 0.00 ATOM 288 CB LEU 37 29.199 19.102 15.240 1.00 0.00 ATOM 289 CG LEU 37 28.614 17.738 15.629 1.00 0.00 ATOM 290 CD1 LEU 37 27.609 17.282 14.579 1.00 0.00 ATOM 291 CD2 LEU 37 29.740 16.724 15.774 1.00 0.00 ATOM 292 O LEU 37 30.223 21.953 15.378 1.00 0.00 ATOM 293 C LEU 37 30.845 20.928 15.661 1.00 0.00 ATOM 294 N GLU 38 32.150 20.796 15.450 1.00 0.00 ATOM 295 CA GLU 38 32.941 21.881 14.854 1.00 0.00 ATOM 296 CB GLU 38 34.445 21.595 14.878 1.00 0.00 ATOM 297 CG GLU 38 35.308 22.722 14.326 1.00 0.00 ATOM 298 CD GLU 38 36.771 22.390 14.430 1.00 0.00 ATOM 299 OE1 GLU 38 37.087 21.329 14.911 1.00 0.00 ATOM 300 OE2 GLU 38 37.568 23.147 13.927 1.00 0.00 ATOM 301 O GLU 38 32.150 21.266 12.659 1.00 0.00 ATOM 302 C GLU 38 32.408 22.185 13.437 1.00 0.00 ATOM 303 N GLY 39 32.247 23.466 13.118 1.00 0.00 ATOM 304 CA GLY 39 31.751 23.861 11.806 1.00 0.00 ATOM 305 O GLY 39 29.717 23.944 10.559 1.00 0.00 ATOM 306 C GLY 39 30.253 23.667 11.636 1.00 0.00 ATOM 307 N GLY 40 29.559 23.177 12.696 1.00 0.00 ATOM 308 CA GLY 40 28.122 22.951 12.641 1.00 0.00 ATOM 309 O GLY 40 27.978 25.309 13.068 1.00 0.00 ATOM 310 C GLY 40 27.368 24.256 12.872 1.00 0.00 ATOM 311 N LEU 41 26.040 24.188 12.850 1.00 0.00 ATOM 312 CA LEU 41 25.220 25.372 13.061 1.00 0.00 ATOM 313 CB LEU 41 23.752 25.062 13.044 1.00 0.00 ATOM 314 CG LEU 41 22.816 26.262 13.222 1.00 0.00 ATOM 315 CD1 LEU 41 23.113 27.318 12.148 1.00 0.00 ATOM 316 CD2 LEU 41 21.368 25.798 13.134 1.00 0.00 ATOM 317 O LEU 41 25.664 27.200 14.561 1.00 0.00 ATOM 318 C LEU 41 25.484 25.987 14.442 1.00 0.00 ATOM 319 N ALA 42 25.507 25.150 15.474 1.00 0.00 ATOM 320 CA ALA 42 25.752 25.628 16.829 1.00 0.00 ATOM 321 CB ALA 42 25.615 24.493 17.810 1.00 0.00 ATOM 322 O ALA 42 27.344 27.271 17.567 1.00 0.00 ATOM 323 C ALA 42 27.150 26.242 16.915 1.00 0.00 ATOM 324 N ALA 43 28.121 25.613 16.264 1.00 0.00 ATOM 325 CA ALA 43 29.483 26.136 16.268 1.00 0.00 ATOM 326 CB ALA 43 30.407 25.134 15.560 1.00 0.00 ATOM 327 O ALA 43 30.188 28.435 16.074 1.00 0.00 ATOM 328 C ALA 43 29.514 27.523 15.593 1.00 0.00 ATOM 329 N GLN 44 28.789 27.668 14.488 1.00 0.00 ATOM 330 CA GLN 44 28.747 28.937 13.773 1.00 0.00 ATOM 331 CB GLN 44 27.954 28.843 12.469 1.00 0.00 ATOM 332 CG GLN 44 28.741 28.082 11.405 1.00 0.00 ATOM 333 CD GLN 44 27.890 27.810 10.178 1.00 0.00 ATOM 334 OE1 GLN 44 26.687 27.965 10.075 1.00 0.00 ATOM 335 NE2 GLN 44 28.546 27.359 9.137 1.00 0.00 ATOM 336 O GLN 44 28.573 31.134 14.720 1.00 0.00 ATOM 337 C GLN 44 28.096 30.001 14.652 1.00 0.00 ATOM 338 N ASP 45 27.010 29.634 15.323 1.00 0.00 ATOM 339 CA ASP 45 26.303 30.571 16.200 1.00 0.00 ATOM 340 CB ASP 45 25.033 30.014 16.753 1.00 0.00 ATOM 341 CG ASP 45 23.943 29.947 15.686 1.00 0.00 ATOM 342 OD1 ASP 45 24.062 30.637 14.649 1.00 0.00 ATOM 343 OD2 ASP 45 22.954 29.213 15.892 1.00 0.00 ATOM 344 O ASP 45 27.295 32.142 17.743 1.00 0.00 ATOM 345 C ASP 45 27.224 30.968 17.376 1.00 0.00 ATOM 346 N GLY 46 27.918 29.990 17.950 1.00 0.00 ATOM 347 CA GLY 46 28.819 30.257 19.066 1.00 0.00 ATOM 348 O GLY 46 28.758 30.577 21.442 1.00 0.00 ATOM 349 C GLY 46 28.118 30.535 20.391 1.00 0.00 ATOM 350 N ARG 47 26.803 30.724 20.339 1.00 0.00 ATOM 351 CA ARG 47 26.037 30.992 21.540 1.00 0.00 ATOM 352 CB ARG 47 24.659 31.557 21.236 1.00 0.00 ATOM 353 CG ARG 47 24.656 32.970 20.676 1.00 0.00 ATOM 354 CD ARG 47 23.310 33.481 20.308 1.00 0.00 ATOM 355 NE ARG 47 23.300 34.841 19.793 1.00 0.00 ATOM 356 CZ ARG 47 22.206 35.480 19.338 1.00 0.00 ATOM 357 NH1 ARG 47 21.038 34.878 19.297 1.00 0.00 ATOM 358 NH2 ARG 47 22.340 36.723 18.911 1.00 0.00 ATOM 359 O ARG 47 25.981 29.845 23.677 1.00 0.00 ATOM 360 C ARG 47 25.918 29.730 22.452 1.00 0.00 ATOM 361 N LEU 48 25.752 28.560 21.845 1.00 0.00 ATOM 362 CA LEU 48 25.633 27.323 22.609 1.00 0.00 ATOM 363 CB LEU 48 25.066 26.204 21.729 1.00 0.00 ATOM 364 CG LEU 48 23.656 26.495 21.186 1.00 0.00 ATOM 365 CD1 LEU 48 23.149 25.290 20.400 1.00 0.00 ATOM 366 CD2 LEU 48 22.659 26.798 22.297 1.00 0.00 ATOM 367 O LEU 48 28.022 27.103 22.475 1.00 0.00 ATOM 368 C LEU 48 26.992 26.844 23.094 1.00 0.00 ATOM 369 N SER 49 26.962 26.184 24.228 1.00 0.00 ATOM 370 CA SER 49 28.180 25.640 24.813 1.00 0.00 ATOM 371 CB SER 49 28.798 26.623 25.795 1.00 0.00 ATOM 372 OG SER 49 28.004 26.737 26.959 1.00 0.00 ATOM 373 O SER 49 26.689 23.912 25.549 1.00 0.00 ATOM 374 C SER 49 27.845 24.324 25.470 1.00 0.00 ATOM 375 N SER 50 28.909 23.569 25.650 1.00 0.00 ATOM 376 CA SER 50 28.787 22.302 26.400 1.00 0.00 ATOM 377 CB SER 50 30.105 21.555 26.380 1.00 0.00 ATOM 378 OG SER 50 31.110 22.241 27.075 1.00 0.00 ATOM 379 O SER 50 28.484 23.741 28.303 1.00 0.00 ATOM 380 C SER 50 28.308 22.637 27.811 1.00 0.00 ATOM 381 N ASN 51 27.635 21.655 28.404 1.00 0.00 ATOM 382 CA ASN 51 27.077 21.769 29.765 1.00 0.00 ATOM 383 CB ASN 51 28.216 22.187 30.713 1.00 0.00 ATOM 384 CG ASN 51 29.236 21.081 30.949 1.00 0.00 ATOM 385 ND2 ASN 51 30.518 21.416 30.854 1.00 0.00 ATOM 386 OD1 ASN 51 28.869 19.937 31.219 1.00 0.00 ATOM 387 O ASN 51 25.453 22.945 31.027 1.00 0.00 ATOM 388 C ASN 51 25.965 22.796 29.915 1.00 0.00 ATOM 389 N ASP 52 25.577 23.438 28.880 1.00 0.00 ATOM 390 CA ASP 52 24.314 24.208 28.984 1.00 0.00 ATOM 391 CB ASP 52 24.207 25.221 27.841 1.00 0.00 ATOM 392 CG ASP 52 25.286 26.296 27.853 1.00 0.00 ATOM 393 OD1 ASP 52 26.116 26.270 28.731 1.00 0.00 ATOM 394 OD2 ASP 52 25.367 27.038 26.903 1.00 0.00 ATOM 395 O ASP 52 23.215 22.126 28.546 1.00 0.00 ATOM 396 C ASP 52 23.138 23.267 29.011 1.00 0.00 ATOM 397 N ARG 53 22.099 23.738 29.681 1.00 0.00 ATOM 398 CA ARG 53 20.875 22.943 29.792 1.00 0.00 ATOM 399 CB ARG 53 20.330 22.928 31.227 1.00 0.00 ATOM 400 CG ARG 53 19.119 22.005 31.346 1.00 0.00 ATOM 401 CD ARG 53 18.564 22.079 32.757 1.00 0.00 ATOM 402 NE ARG 53 17.361 21.236 32.895 1.00 0.00 ATOM 403 CZ ARG 53 16.626 21.169 34.014 1.00 0.00 ATOM 404 NH1 ARG 53 16.933 21.846 35.104 1.00 0.00 ATOM 405 NH2 ARG 53 15.566 20.385 34.053 1.00 0.00 ATOM 406 O ARG 53 19.588 24.717 28.814 1.00 0.00 ATOM 407 C ARG 53 19.831 23.510 28.836 1.00 0.00 ATOM 408 N VAL 54 19.215 22.636 28.045 1.00 0.00 ATOM 409 CA VAL 54 18.214 23.065 27.108 1.00 0.00 ATOM 410 CB VAL 54 18.201 22.264 25.791 1.00 0.00 ATOM 411 CG1 VAL 54 17.120 22.753 24.829 1.00 0.00 ATOM 412 CG2 VAL 54 19.526 22.185 25.075 1.00 0.00 ATOM 413 O VAL 54 16.372 21.964 28.187 1.00 0.00 ATOM 414 C VAL 54 16.882 23.036 27.857 1.00 0.00 ATOM 415 N LEU 55 16.323 24.211 28.125 1.00 0.00 ATOM 416 CA LEU 55 15.052 24.301 28.832 1.00 0.00 ATOM 417 CB LEU 55 14.911 25.657 29.501 1.00 0.00 ATOM 418 CG LEU 55 15.856 25.819 30.681 1.00 0.00 ATOM 419 CD1 LEU 55 15.815 27.271 31.111 1.00 0.00 ATOM 420 CD2 LEU 55 15.473 24.913 31.859 1.00 0.00 ATOM 421 O LEU 55 12.825 23.559 28.330 1.00 0.00 ATOM 422 C LEU 55 13.825 24.162 27.937 1.00 0.00 ATOM 423 N ALA 56 13.903 24.720 26.732 1.00 0.00 ATOM 424 CA ALA 56 12.784 24.647 25.783 1.00 0.00 ATOM 425 CB ALA 56 11.769 25.744 26.123 1.00 0.00 ATOM 426 O ALA 56 14.212 25.451 24.031 1.00 0.00 ATOM 427 C ALA 56 13.226 24.774 24.330 1.00 0.00 ATOM 428 N ILE 57 12.498 24.124 23.428 1.00 0.00 ATOM 429 CA ILE 57 12.829 24.178 22.012 1.00 0.00 ATOM 430 CB ILE 57 13.380 22.831 21.511 1.00 0.00 ATOM 431 CG1 ILE 57 14.587 22.403 22.349 1.00 0.00 ATOM 432 CG2 ILE 57 13.753 22.922 20.040 1.00 0.00 ATOM 433 CD1 ILE 57 15.207 21.096 21.905 1.00 0.00 ATOM 434 O ILE 57 10.605 23.812 21.190 1.00 0.00 ATOM 435 C ILE 57 11.588 24.553 21.208 1.00 0.00 ATOM 436 N ASN 58 11.637 25.702 20.541 1.00 0.00 ATOM 437 CA ASN 58 10.502 26.163 19.729 1.00 0.00 ATOM 438 CB ASN 58 10.379 25.361 18.446 1.00 0.00 ATOM 439 CG ASN 58 9.547 26.034 17.390 1.00 0.00 ATOM 440 ND2 ASN 58 8.852 25.231 16.625 1.00 0.00 ATOM 441 OD1 ASN 58 9.478 27.265 17.316 1.00 0.00 ATOM 442 O ASN 58 8.145 25.645 20.053 1.00 0.00 ATOM 443 C ASN 58 9.177 26.136 20.497 1.00 0.00 ATOM 444 N GLY 59 9.332 26.465 21.773 1.00 0.00 ATOM 445 CA GLY 59 8.170 26.544 22.645 1.00 0.00 ATOM 446 O GLY 59 6.938 25.350 24.330 1.00 0.00 ATOM 447 C GLY 59 7.817 25.301 23.469 1.00 0.00 ATOM 448 N HIS 60 8.503 24.195 23.202 1.00 0.00 ATOM 449 CA HIS 60 8.251 22.955 23.927 1.00 0.00 ATOM 450 CB HIS 60 8.679 21.775 23.085 1.00 0.00 ATOM 451 CG HIS 60 7.990 21.740 21.775 1.00 0.00 ATOM 452 CD2 HIS 60 8.464 21.865 20.517 1.00 0.00 ATOM 453 ND1 HIS 60 6.630 21.564 21.659 1.00 0.00 ATOM 454 CE1 HIS 60 6.338 21.376 20.384 1.00 0.00 ATOM 455 NE2 HIS 60 7.396 21.713 19.671 1.00 0.00 ATOM 456 O HIS 60 10.274 23.160 25.201 1.00 0.00 ATOM 457 C HIS 60 9.062 22.935 25.219 1.00 0.00 ATOM 458 N ASP 61 8.395 22.666 26.336 1.00 0.00 ATOM 459 CA ASP 61 9.075 22.616 27.643 1.00 0.00 ATOM 460 CB ASP 61 8.043 22.606 28.774 1.00 0.00 ATOM 461 CG ASP 61 8.671 22.763 30.147 1.00 0.00 ATOM 462 OD1 ASP 61 9.696 22.104 30.420 1.00 0.00 ATOM 463 OD2 ASP 61 8.131 23.540 30.961 1.00 0.00 ATOM 464 O ASP 61 9.343 20.231 27.844 1.00 0.00 ATOM 465 C ASP 61 9.901 21.322 27.718 1.00 0.00 ATOM 466 N LEU 62 11.221 21.451 27.641 1.00 0.00 ATOM 467 CA LEU 62 12.100 20.289 27.704 1.00 0.00 ATOM 468 CB LEU 62 12.973 20.205 26.442 1.00 0.00 ATOM 469 CG LEU 62 12.212 19.936 25.124 1.00 0.00 ATOM 470 CD1 LEU 62 13.172 20.062 23.951 1.00 0.00 ATOM 471 CD2 LEU 62 11.570 18.561 25.170 1.00 0.00 ATOM 472 O LEU 62 13.888 19.592 29.130 1.00 0.00 ATOM 473 C LEU 62 12.829 20.250 29.038 1.00 0.00 ATOM 474 N LYS 63 12.254 20.816 30.073 1.00 0.00 ATOM 475 CA LYS 63 12.852 20.875 31.420 1.00 0.00 ATOM 476 CB LYS 63 11.932 21.640 32.373 1.00 0.00 ATOM 477 CG LYS 63 12.486 21.807 33.783 1.00 0.00 ATOM 478 CD LYS 63 11.609 22.729 34.615 1.00 0.00 ATOM 479 CE LYS 63 12.033 22.727 36.077 1.00 0.00 ATOM 480 NZ LYS 63 11.312 23.763 36.867 1.00 0.00 ATOM 481 O LYS 63 14.163 18.910 31.798 1.00 0.00 ATOM 482 C LYS 63 13.039 19.412 31.821 1.00 0.00 ATOM 483 N TYR 64 11.992 18.733 32.247 1.00 0.00 ATOM 484 CA TYR 64 12.173 17.307 32.508 1.00 0.00 ATOM 485 CB TYR 64 11.812 17.120 33.986 1.00 0.00 ATOM 486 CG TYR 64 11.750 15.666 34.425 1.00 0.00 ATOM 487 CD1 TYR 64 12.801 14.796 34.178 1.00 0.00 ATOM 488 CD2 TYR 64 10.610 15.191 35.037 1.00 0.00 ATOM 489 CE1 TYR 64 12.731 13.470 34.551 1.00 0.00 ATOM 490 CE2 TYR 64 10.521 13.864 35.370 1.00 0.00 ATOM 491 CZ TYR 64 11.581 12.995 35.153 1.00 0.00 ATOM 492 OH TYR 64 11.461 11.709 35.533 1.00 0.00 ATOM 493 O TYR 64 10.772 15.803 31.271 1.00 0.00 ATOM 494 C TYR 64 11.820 16.449 31.298 1.00 0.00 ATOM 495 N GLY 65 12.696 16.443 30.299 1.00 0.00 ATOM 496 CA GLY 65 12.459 15.676 29.139 1.00 0.00 ATOM 497 O GLY 65 14.776 15.126 29.387 1.00 0.00 ATOM 498 C GLY 65 13.670 14.777 28.971 1.00 0.00 ATOM 499 N THR 66 13.464 13.615 28.360 1.00 0.00 ATOM 500 CA THR 66 14.555 12.672 28.141 1.00 0.00 ATOM 501 CB THR 66 14.054 11.282 27.747 1.00 0.00 ATOM 502 CG2 THR 66 13.163 10.723 28.848 1.00 0.00 ATOM 503 OG1 THR 66 13.313 11.345 26.521 1.00 0.00 ATOM 504 O THR 66 14.965 13.995 26.167 1.00 0.00 ATOM 505 C THR 66 15.429 13.180 26.979 1.00 0.00 ATOM 506 N PRO 67 16.658 12.662 26.833 1.00 0.00 ATOM 507 CA PRO 67 17.568 13.058 25.740 1.00 0.00 ATOM 508 CB PRO 67 18.855 12.284 26.010 1.00 0.00 ATOM 509 CG PRO 67 18.347 11.019 26.688 1.00 0.00 ATOM 510 CD PRO 67 17.224 11.522 27.577 1.00 0.00 ATOM 511 O PRO 67 17.081 13.510 23.433 1.00 0.00 ATOM 512 C PRO 67 16.981 12.709 24.372 1.00 0.00 ATOM 513 N GLU 68 16.238 11.607 24.313 1.00 0.00 ATOM 514 CA GLU 68 15.561 11.166 23.084 1.00 0.00 ATOM 515 CB GLU 68 15.056 9.730 23.239 1.00 0.00 ATOM 516 CG GLU 68 16.157 8.680 23.302 1.00 0.00 ATOM 517 CD GLU 68 15.593 7.313 23.568 1.00 0.00 ATOM 518 OE1 GLU 68 14.405 7.207 23.760 1.00 0.00 ATOM 519 OE2 GLU 68 16.329 6.358 23.469 1.00 0.00 ATOM 520 O GLU 68 14.309 12.548 21.573 1.00 0.00 ATOM 521 C GLU 68 14.440 12.137 22.726 1.00 0.00 ATOM 522 N LEU 69 13.633 12.503 23.717 1.00 0.00 ATOM 523 CA LEU 69 12.510 13.444 23.493 1.00 0.00 ATOM 524 CB LEU 69 11.746 13.734 24.737 1.00 0.00 ATOM 525 CG LEU 69 10.573 14.718 24.624 1.00 0.00 ATOM 526 CD1 LEU 69 9.536 14.188 23.656 1.00 0.00 ATOM 527 CD2 LEU 69 9.960 15.003 26.006 1.00 0.00 ATOM 528 O LEU 69 12.509 15.337 22.018 1.00 0.00 ATOM 529 C LEU 69 13.053 14.767 22.966 1.00 0.00 ATOM 530 N ALA 70 14.128 15.255 23.579 1.00 0.00 ATOM 531 CA ALA 70 14.740 16.521 23.155 1.00 0.00 ATOM 532 CB ALA 70 15.855 16.899 24.132 1.00 0.00 ATOM 533 O ALA 70 15.099 17.294 20.879 1.00 0.00 ATOM 534 C ALA 70 15.288 16.389 21.693 1.00 0.00 ATOM 535 N ALA 71 15.948 15.276 21.391 1.00 0.00 ATOM 536 CA ALA 71 16.494 15.058 20.056 1.00 0.00 ATOM 537 CB ALA 71 17.264 13.768 20.022 1.00 0.00 ATOM 538 O ALA 71 15.522 15.584 17.905 1.00 0.00 ATOM 539 C ALA 71 15.387 15.026 18.994 1.00 0.00 ATOM 540 N GLN 72 14.281 14.370 19.312 1.00 0.00 ATOM 541 CA GLN 72 13.155 14.284 18.402 1.00 0.00 ATOM 542 CB GLN 72 12.067 13.362 18.960 1.00 0.00 ATOM 543 CG GLN 72 12.426 11.886 18.933 1.00 0.00 ATOM 544 CD GLN 72 11.379 11.023 19.611 1.00 0.00 ATOM 545 OE1 GLN 72 10.418 11.531 20.193 1.00 0.00 ATOM 546 NE2 GLN 72 11.563 9.710 19.542 1.00 0.00 ATOM 547 O GLN 72 12.317 16.072 17.040 1.00 0.00 ATOM 548 C GLN 72 12.589 15.682 18.176 1.00 0.00 ATOM 549 N ILE 73 12.413 16.433 19.258 1.00 0.00 ATOM 550 CA ILE 73 11.875 17.803 19.163 1.00 0.00 ATOM 551 CB ILE 73 11.728 18.436 20.557 1.00 0.00 ATOM 552 CG1 ILE 73 10.599 17.755 21.337 1.00 0.00 ATOM 553 CG2 ILE 73 11.469 19.930 20.440 1.00 0.00 ATOM 554 CD1 ILE 73 9.240 17.892 20.691 1.00 0.00 ATOM 555 O ILE 73 12.351 19.427 17.440 1.00 0.00 ATOM 556 C ILE 73 12.805 18.677 18.299 1.00 0.00 ATOM 557 N ILE 74 14.108 18.576 18.524 1.00 0.00 ATOM 558 CA ILE 74 15.064 19.350 17.723 1.00 0.00 ATOM 559 CB ILE 74 16.516 19.062 18.145 1.00 0.00 ATOM 560 CG1 ILE 74 16.818 19.706 19.501 1.00 0.00 ATOM 561 CG2 ILE 74 17.488 19.562 17.088 1.00 0.00 ATOM 562 CD1 ILE 74 18.027 19.126 20.198 1.00 0.00 ATOM 563 O ILE 74 14.825 19.863 15.395 1.00 0.00 ATOM 564 C ILE 74 14.925 18.986 16.254 1.00 0.00 ATOM 565 N GLN 75 14.918 17.689 15.962 1.00 0.00 ATOM 566 CA GLN 75 14.786 17.223 14.587 1.00 0.00 ATOM 567 CB GLN 75 14.785 15.724 14.553 1.00 0.00 ATOM 568 CG GLN 75 16.111 15.140 14.958 1.00 0.00 ATOM 569 CD GLN 75 17.217 15.612 14.049 1.00 0.00 ATOM 570 OE1 GLN 75 17.113 15.468 12.820 1.00 0.00 ATOM 571 NE2 GLN 75 18.269 16.207 14.637 1.00 0.00 ATOM 572 O GLN 75 13.565 18.361 12.907 1.00 0.00 ATOM 573 C GLN 75 13.488 17.702 13.945 1.00 0.00 ATOM 574 N ALA 76 12.432 17.698 14.752 1.00 0.00 ATOM 575 CA ALA 76 11.107 18.246 14.380 1.00 0.00 ATOM 576 CB ALA 76 10.068 17.943 15.455 1.00 0.00 ATOM 577 O ALA 76 10.287 20.293 13.441 1.00 0.00 ATOM 578 C ALA 76 11.100 19.768 14.201 1.00 0.00 ATOM 579 N SER 77 12.033 20.470 14.850 1.00 0.00 ATOM 580 CA SER 77 12.053 21.930 14.753 1.00 0.00 ATOM 581 CB SER 77 13.089 22.454 15.728 1.00 0.00 ATOM 582 OG SER 77 12.738 22.192 17.060 1.00 0.00 ATOM 583 O SER 77 13.026 21.528 12.598 1.00 0.00 ATOM 584 C SER 77 12.359 22.284 13.304 1.00 0.00 ATOM 585 N GLY 78 11.894 23.483 12.952 1.00 0.00 ATOM 586 CA GLY 78 12.004 24.005 11.583 1.00 0.00 ATOM 587 O GLY 78 14.323 24.480 11.974 1.00 0.00 ATOM 588 C GLY 78 13.327 24.702 11.284 1.00 0.00 ATOM 589 N GLU 79 13.335 25.545 10.256 1.00 0.00 ATOM 590 CA GLU 79 14.545 26.267 9.882 1.00 0.00 ATOM 591 CB GLU 79 13.945 27.588 8.986 1.00 0.00 ATOM 592 CG GLU 79 12.631 27.276 8.257 1.00 0.00 ATOM 593 CD GLU 79 12.074 28.445 7.492 1.00 0.00 ATOM 594 OE1 GLU 79 12.829 29.359 7.156 1.00 0.00 ATOM 595 OE2 GLU 79 10.860 28.500 7.253 1.00 0.00 ATOM 596 O GLU 79 16.256 27.281 11.224 1.00 0.00 ATOM 597 C GLU 79 15.049 27.163 11.009 1.00 0.00 ATOM 598 N ARG 80 14.124 27.791 11.727 1.00 0.00 ATOM 599 CA ARG 80 14.492 28.676 12.838 1.00 0.00 ATOM 600 CB ARG 80 13.882 30.060 12.677 1.00 0.00 ATOM 601 CG ARG 80 14.321 31.077 13.718 1.00 0.00 ATOM 602 CD ARG 80 13.769 32.441 13.513 1.00 0.00 ATOM 603 NE ARG 80 14.222 33.427 14.481 1.00 0.00 ATOM 604 CZ ARG 80 13.765 34.692 14.556 1.00 0.00 ATOM 605 NH1 ARG 80 12.874 35.142 13.700 1.00 0.00 ATOM 606 NH2 ARG 80 14.257 35.478 15.497 1.00 0.00 ATOM 607 O ARG 80 13.028 27.624 14.373 1.00 0.00 ATOM 608 C ARG 80 14.183 27.943 14.088 1.00 0.00 ATOM 609 N VAL 81 15.222 27.657 14.867 1.00 0.00 ATOM 610 CA VAL 81 15.050 26.942 16.126 1.00 0.00 ATOM 611 CB VAL 81 15.947 25.690 16.163 1.00 0.00 ATOM 612 CG1 VAL 81 15.697 24.894 17.435 1.00 0.00 ATOM 613 CG2 VAL 81 15.704 24.823 14.937 1.00 0.00 ATOM 614 O VAL 81 16.476 28.385 17.418 1.00 0.00 ATOM 615 C VAL 81 15.365 27.876 17.280 1.00 0.00 ATOM 616 N ASN 82 14.337 28.183 18.076 1.00 0.00 ATOM 617 CA ASN 82 14.497 29.043 19.246 1.00 0.00 ATOM 618 CB ASN 82 13.302 29.961 19.430 1.00 0.00 ATOM 619 CG ASN 82 13.451 30.927 20.570 1.00 0.00 ATOM 620 ND2 ASN 82 12.623 31.941 20.565 1.00 0.00 ATOM 621 OD1 ASN 82 14.257 30.721 21.485 1.00 0.00 ATOM 622 O ASN 82 13.849 27.486 20.953 1.00 0.00 ATOM 623 C ASN 82 14.757 28.158 20.461 1.00 0.00 ATOM 624 N LEU 83 15.995 28.161 20.943 1.00 0.00 ATOM 625 CA LEU 83 16.343 27.367 22.083 1.00 0.00 ATOM 626 CB LEU 83 17.616 26.574 21.820 1.00 0.00 ATOM 627 CG LEU 83 17.574 25.683 20.577 1.00 0.00 ATOM 628 CD1 LEU 83 18.824 24.807 20.507 1.00 0.00 ATOM 629 CD2 LEU 83 16.391 24.749 20.647 1.00 0.00 ATOM 630 O LEU 83 17.166 29.351 23.164 1.00 0.00 ATOM 631 C LEU 83 16.593 28.276 23.279 1.00 0.00 ATOM 632 N THR 84 16.105 27.782 24.418 1.00 0.00 ATOM 633 CA THR 84 16.434 28.404 25.704 1.00 0.00 ATOM 634 CB THR 84 15.184 28.573 26.585 1.00 0.00 ATOM 635 CG2 THR 84 15.555 29.188 27.927 1.00 0.00 ATOM 636 OG1 THR 84 14.239 29.423 25.921 1.00 0.00 ATOM 637 O THR 84 17.223 26.331 26.576 1.00 0.00 ATOM 638 C THR 84 17.453 27.523 26.372 1.00 0.00 ATOM 639 N ILE 85 18.595 28.106 26.721 1.00 0.00 ATOM 640 CA ILE 85 19.658 27.355 27.378 1.00 0.00 ATOM 641 CB ILE 85 20.905 27.218 26.500 1.00 0.00 ATOM 642 CG1 ILE 85 21.418 28.620 26.143 1.00 0.00 ATOM 643 CG2 ILE 85 20.591 26.355 25.265 1.00 0.00 ATOM 644 CD1 ILE 85 22.826 28.580 25.597 1.00 0.00 ATOM 645 O ILE 85 19.746 29.250 28.874 1.00 0.00 ATOM 646 C ILE 85 19.974 28.044 28.697 1.00 0.00 ATOM 647 N ALA 86 20.512 27.261 29.614 1.00 0.00 ATOM 648 CA ALA 86 20.902 27.773 30.917 1.00 0.00 ATOM 649 CB ALA 86 20.009 27.169 31.988 1.00 0.00 ATOM 650 O ALA 86 22.713 26.212 31.071 1.00 0.00 ATOM 651 C ALA 86 22.355 27.381 31.161 1.00 0.00 ATOM 652 N ARG 87 23.121 28.423 31.402 1.00 0.00 ATOM 653 CA ARG 87 24.558 28.277 31.697 1.00 0.00 ATOM 654 CB ARG 87 25.412 28.562 30.471 1.00 0.00 ATOM 655 CG ARG 87 25.348 29.995 29.965 1.00 0.00 ATOM 656 CD ARG 87 26.108 30.235 28.712 1.00 0.00 ATOM 657 NE ARG 87 26.104 31.617 28.261 1.00 0.00 ATOM 658 CZ ARG 87 26.595 32.039 27.079 1.00 0.00 ATOM 659 NH1 ARG 87 27.161 31.197 26.243 1.00 0.00 ATOM 660 NH2 ARG 87 26.512 33.326 26.791 1.00 0.00 ATOM 661 O ARG 87 24.158 30.039 33.248 1.00 0.00 ATOM 662 C ARG 87 24.951 29.161 32.882 1.00 0.00 ATOM 663 N PRO 88 26.101 28.972 33.471 1.00 0.00 ATOM 664 CA PRO 88 26.560 29.813 34.586 1.00 0.00 ATOM 665 CB PRO 88 27.981 29.299 34.815 1.00 0.00 ATOM 666 CG PRO 88 27.931 27.858 34.395 1.00 0.00 ATOM 667 CD PRO 88 27.041 27.871 33.174 1.00 0.00 ATOM 668 O PRO 88 26.595 31.523 32.863 1.00 0.00 ATOM 669 C PRO 88 26.618 31.258 34.072 1.00 0.00 ATOM 670 N GLY 89 26.694 32.147 35.028 1.00 0.00 ATOM 671 CA GLY 89 26.740 33.599 34.804 1.00 0.00 ATOM 672 O GLY 89 29.005 33.356 33.991 1.00 0.00 ATOM 673 C GLY 89 27.936 33.954 33.917 1.00 0.00 ATOM 674 N LYS 90 27.722 34.954 33.076 1.00 0.00 ATOM 675 CA LYS 90 28.801 35.451 32.196 1.00 0.00 ATOM 676 CB LYS 90 28.292 36.598 31.320 1.00 0.00 ATOM 677 CG LYS 90 29.321 37.149 30.344 1.00 0.00 ATOM 678 CD LYS 90 28.724 38.243 29.471 1.00 0.00 ATOM 679 CE LYS 90 29.752 38.795 28.494 1.00 0.00 ATOM 680 NZ LYS 90 29.191 39.887 27.653 1.00 0.00 ATOM 681 O LYS 90 29.625 36.457 34.174 1.00 0.00 ATOM 682 C LYS 90 29.930 35.881 33.142 1.00 0.00 ATOM 683 N PRO 91 31.247 35.579 32.780 1.00 0.00 ATOM 684 CA PRO 91 32.403 36.007 33.580 1.00 0.00 ATOM 685 CB PRO 91 33.590 35.807 32.641 1.00 0.00 ATOM 686 CG PRO 91 33.182 34.557 31.888 1.00 0.00 ATOM 687 CD PRO 91 31.712 34.860 31.593 1.00 0.00 ATOM 688 O PRO 91 32.437 37.788 35.155 1.00 0.00 ATOM 689 C PRO 91 32.268 37.481 33.974 1.00 0.00 ATOM 690 N GLU 92 31.744 38.302 33.084 1.00 0.00 ATOM 691 CA GLU 92 31.444 39.717 33.399 1.00 0.00 ATOM 692 CB GLU 92 31.006 40.465 32.139 1.00 0.00 ATOM 693 CG GLU 92 30.727 41.946 32.351 1.00 0.00 ATOM 694 CD GLU 92 30.344 42.620 31.064 1.00 0.00 ATOM 695 OE1 GLU 92 30.310 41.957 30.055 1.00 0.00 ATOM 696 OE2 GLU 92 29.976 43.771 31.106 1.00 0.00 ATOM 697 O GLU 92 30.474 40.642 35.408 1.00 0.00 ATOM 698 C GLU 92 30.356 39.849 34.487 1.00 0.00 ATOM 699 N ILE 93 29.287 39.080 34.345 1.00 0.00 ATOM 700 CA ILE 93 28.233 39.028 35.375 1.00 0.00 ATOM 701 CB ILE 93 27.064 38.135 34.924 1.00 0.00 ATOM 702 CG1 ILE 93 26.351 38.752 33.712 1.00 0.00 ATOM 703 CG2 ILE 93 26.044 37.910 36.053 1.00 0.00 ATOM 704 CD1 ILE 93 25.318 37.812 33.070 1.00 0.00 ATOM 705 O ILE 93 28.343 39.002 37.766 1.00 0.00 ATOM 706 C ILE 93 28.800 38.558 36.731 1.00 0.00 ATOM 707 N GLU 94 29.541 37.458 36.698 1.00 0.00 ATOM 708 CA GLU 94 30.065 36.831 37.921 1.00 0.00 ATOM 709 CB GLU 94 30.732 35.489 37.513 1.00 0.00 ATOM 710 CG GLU 94 29.678 34.489 37.158 1.00 0.00 ATOM 711 CD GLU 94 30.220 33.111 36.895 1.00 0.00 ATOM 712 OE1 GLU 94 31.442 32.904 37.011 1.00 0.00 ATOM 713 OE2 GLU 94 29.408 32.233 36.554 1.00 0.00 ATOM 714 O GLU 94 31.056 37.756 39.863 1.00 0.00 ATOM 715 C GLU 94 31.082 37.717 38.633 1.00 0.00 ATOM 716 N LEU 95 32.020 38.276 37.888 1.00 0.00 ATOM 717 CA LEU 95 32.931 39.285 38.460 1.00 0.00 ATOM 718 CB LEU 95 33.942 39.746 37.404 1.00 0.00 ATOM 719 CG LEU 95 34.942 38.676 36.946 1.00 0.00 ATOM 720 CD1 LEU 95 35.799 39.214 35.808 1.00 0.00 ATOM 721 CD2 LEU 95 35.810 38.253 38.121 1.00 0.00 ATOM 722 O LEU 95 30.920 40.520 38.940 1.00 0.00 ATOM 723 C LEU 95 32.163 40.509 39.028 1.00 0.00 TER END