PFRMAT TS TARGET TR464 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 Although the provided base model is not one of the server models, it METHOD appears to be based on the BAKER-ROBETTA models (TS1 and TS2) and has METHOD the usual problem of being a bit foamy. METHOD METHOD I used some of my previously generated models that were close to the METHOD provided model to produce other plausible models for the suspect METHOD regions around residues A41 and R59. None of my close models had a METHOD different loop for R59, so I concentrated mainly on the loop around A41. METHOD METHOD I pasted in a hairpin from one of my models aroudn A41, but I didn't METHOD like it, because it had a rare separation=4 Hbond, yet had the METHOD canonical DG residues for a separation=3 Hbond. I added constraints METHOD to force the more conventional hairpin and generated a new model METHOD (try7) from alignments, pasting the loop from this model into the METHOD model optimized from the provided model (try2), optimizing to close METHOD breaks. This ended up moving the loop (try9), so I added still more METHOD constraints to hold the hairpin close to the sheet---indeed extending METHOD the sheet. METHOD METHOD When I was satisfied with that loop, I tried tweaking the R59 loop METHOD without success (I was too deeply into the local minimum to move METHOD around). So I tried generating a new model from alignments with the METHOD same constraints that I'd been using to try to tweak the R59 loop, and METHOD generated a slightly different loop. I pasted this in an reoptimized METHOD the model. METHOD METHOD Finally, I tried supreposing my monomer on the dimers in 2hf1 and 2pk7. METHOD This probably doesn't help, since the experimental model is an NMR METHOD model, and the thus more likely to be monomeric. The resulting METHOD changes for optimizing in a dimeric context were fairly small, though, METHOD so I decided to keep them. METHOD METHOD Model METHOD 1 from-dimer-try23-repack.pdb.gz # < dimer-try20-try22 METHOD dimer-try20-try22 has the try20-opt3 monomers arranged METHOD as in the try22-opt3 dimer METHOD dimer/try22-opt3 < dimer/try21-opt3 < dimer-try20-2pk7 METHOD try20-opt3.pdb < try18-opt3 < chimera-try16-try17 METHOD METHOD chimera-try16-try17 is mostly try16, but L54-Q61 from try17-opt3 METHOD try17-opt3 < align(2pk7A) METHOD METHOD 2 TR464.try16-opt3.pdb # < try15-opt3 < try14-opt3.gromacs0.repack-nonPC < try13-opt3.gromacs0 < chimera-try5-try12 METHOD chimera-try5-try12 is mostly try5-opt3, but V38-N47 from try12-opt3 METHOD try12-opt3.pdb < chimera-try5-try9 METHOD chimera-try5-try9 is mostly try5-opt3, but v38-Q46 from try9-opt3 METHOD METHOD 3 TR464.try11-opt3.pdb # < try10-opt3 < chimera-try5-try9 METHOD chimera-try5-try9 is mostly try5-opt3, but V38-Q46 are copied METHOD from try9-opt3 METHOD try9-opt3 < try8-opt3 < chimera-try2-try7 METHOD chimera-try2-try7 is mostly try2-opt3, but T37-N47 from try7-opt3 METHOD try7-opt3 < align(2hf1A) METHOD METHOD 4 TR464.try5-opt3.pdb # < try4-opt3.gromacs0 < chimera-try2-MQAU1 METHOD G36-N47 copied from MQAU1-opt3, which was optimized from the METHOD SAM-T06-server_TS1 model METHOD METHOD 5 TR464.try2-opt3.gromacs0.repack-nonPC.pdb # < TR464 METHOD # best rosetta score METHOD optimized from the initial model with undertaker, followed by METHOD gromacs, followed by sidechain repacking with Rosetta. METHOD Still quite foamy. REMARK 6 REMARK 6 TR464 model 2 Tue Aug 19 17:02:19 2008 MODEL 2 PARENT 2hf1_A 2pk7_A 2jr6_A 2jny_A REMARK 7 REMARK 7 ALLPARENTS 2hf1_A 2pk7_A 2jr6_A 2jny_A ATOM 1 N LEU 18 28.887 28.600 14.385 1.00 0.00 ATOM 2 CA LEU 18 29.791 29.555 13.752 1.00 0.00 ATOM 3 CB LEU 18 29.069 30.301 12.623 1.00 0.00 ATOM 4 CG LEU 18 29.919 31.339 11.879 1.00 0.00 ATOM 5 CD1 LEU 18 31.101 30.659 11.204 1.00 0.00 ATOM 6 CD2 LEU 18 29.056 32.062 10.855 1.00 0.00 ATOM 7 O LEU 18 31.495 30.474 15.171 1.00 0.00 ATOM 8 C LEU 18 30.330 30.536 14.807 1.00 0.00 ATOM 9 N SER 19 29.454 31.360 15.359 1.00 0.00 ATOM 10 CA SER 19 29.840 32.325 16.414 1.00 0.00 ATOM 11 CB SER 19 29.498 33.747 15.986 1.00 0.00 ATOM 12 OG SER 19 29.879 34.665 16.997 1.00 0.00 ATOM 13 O SER 19 27.864 31.681 17.612 1.00 0.00 ATOM 14 C SER 19 29.013 32.120 17.678 1.00 0.00 ATOM 15 N LEU 20 29.597 32.440 18.829 1.00 0.00 ATOM 16 CA LEU 20 28.897 32.286 20.104 1.00 0.00 ATOM 17 CB LEU 20 29.911 32.187 21.244 1.00 0.00 ATOM 18 CG LEU 20 29.292 32.134 22.633 1.00 0.00 ATOM 19 CD1 LEU 20 28.521 30.846 22.843 1.00 0.00 ATOM 20 CD2 LEU 20 30.386 32.257 23.689 1.00 0.00 ATOM 21 O LEU 20 28.349 34.621 20.176 1.00 0.00 ATOM 22 C LEU 20 27.955 33.465 20.330 1.00 0.00 ATOM 23 N LEU 21 26.712 33.169 20.695 1.00 0.00 ATOM 24 CA LEU 21 25.721 34.219 20.943 1.00 0.00 ATOM 25 CB LEU 21 24.355 33.579 21.218 1.00 0.00 ATOM 26 CG LEU 21 23.710 32.877 20.016 1.00 0.00 ATOM 27 CD1 LEU 21 22.327 32.364 20.393 1.00 0.00 ATOM 28 CD2 LEU 21 23.625 33.845 18.845 1.00 0.00 ATOM 29 O LEU 21 26.548 34.495 23.169 1.00 0.00 ATOM 30 C LEU 21 26.125 35.040 22.148 1.00 0.00 ATOM 31 N GLU 22 25.994 36.358 22.037 1.00 0.00 ATOM 32 CA GLU 22 26.350 37.248 23.135 1.00 0.00 ATOM 33 CB GLU 22 26.295 38.714 22.718 1.00 0.00 ATOM 34 CG GLU 22 27.376 39.093 21.692 1.00 0.00 ATOM 35 CD GLU 22 28.787 39.110 22.262 1.00 0.00 ATOM 36 OE1 GLU 22 28.949 38.880 23.478 1.00 0.00 ATOM 37 OE2 GLU 22 29.741 39.367 21.492 1.00 0.00 ATOM 38 O GLU 22 24.222 36.502 23.952 1.00 0.00 ATOM 39 C GLU 22 25.257 37.124 24.191 1.00 0.00 ATOM 40 N SER 23 25.489 37.715 25.359 1.00 0.00 ATOM 41 CA SER 23 24.498 37.664 26.466 1.00 0.00 ATOM 42 CB SER 23 25.000 38.399 27.696 1.00 0.00 ATOM 43 OG SER 23 26.135 37.702 28.190 1.00 0.00 ATOM 44 O SER 23 22.095 37.766 26.303 1.00 0.00 ATOM 45 C SER 23 23.168 38.319 26.054 1.00 0.00 ATOM 46 N LYS 24 23.237 39.419 25.306 1.00 0.00 ATOM 47 CA LYS 24 22.067 40.120 24.756 1.00 0.00 ATOM 48 CB LYS 24 22.487 41.359 23.980 1.00 0.00 ATOM 49 CG LYS 24 23.076 42.448 24.868 1.00 0.00 ATOM 50 CD LYS 24 23.409 43.673 24.032 1.00 0.00 ATOM 51 CE LYS 24 24.121 44.728 24.874 1.00 0.00 ATOM 52 NZ LYS 24 24.385 45.970 24.068 1.00 0.00 ATOM 53 O LYS 24 20.068 39.092 23.872 1.00 0.00 ATOM 54 C LYS 24 21.289 39.215 23.771 1.00 0.00 ATOM 55 N GLY 25 22.001 38.595 22.835 1.00 0.00 ATOM 56 CA GLY 25 21.365 37.718 21.859 1.00 0.00 ATOM 57 O GLY 25 19.500 36.241 22.169 1.00 0.00 ATOM 58 C GLY 25 20.629 36.568 22.539 1.00 0.00 ATOM 59 N LEU 26 21.268 35.958 23.532 1.00 0.00 ATOM 60 CA LEU 26 20.660 34.862 24.243 1.00 0.00 ATOM 61 CB LEU 26 21.624 34.138 25.165 1.00 0.00 ATOM 62 CG LEU 26 22.772 33.427 24.410 1.00 0.00 ATOM 63 CD1 LEU 26 23.830 33.005 25.425 1.00 0.00 ATOM 64 CD2 LEU 26 22.268 32.208 23.662 1.00 0.00 ATOM 65 O LEU 26 18.415 34.597 25.080 1.00 0.00 ATOM 66 C LEU 26 19.419 35.318 25.017 1.00 0.00 ATOM 67 N GLU 27 19.496 36.515 25.588 1.00 0.00 ATOM 68 CA GLU 27 18.372 37.083 26.337 1.00 0.00 ATOM 69 CB GLU 27 18.750 38.375 27.018 1.00 0.00 ATOM 70 CG GLU 27 19.642 38.191 28.250 1.00 0.00 ATOM 71 CD GLU 27 20.149 39.373 29.001 1.00 0.00 ATOM 72 OE1 GLU 27 19.953 40.478 28.448 1.00 0.00 ATOM 73 OE2 GLU 27 20.728 39.284 30.088 1.00 0.00 ATOM 74 O GLU 27 16.047 37.042 25.737 1.00 0.00 ATOM 75 C GLU 27 17.185 37.376 25.408 1.00 0.00 ATOM 76 N ALA 28 17.473 37.941 24.238 1.00 0.00 ATOM 77 CA ALA 28 16.426 38.210 23.244 1.00 0.00 ATOM 78 CB ALA 28 16.984 38.927 22.010 1.00 0.00 ATOM 79 O ALA 28 14.500 36.854 22.749 1.00 0.00 ATOM 80 C ALA 28 15.727 36.908 22.827 1.00 0.00 ATOM 81 N LEU 29 16.511 35.867 22.564 1.00 0.00 ATOM 82 CA LEU 29 15.952 34.581 22.163 1.00 0.00 ATOM 83 CB LEU 29 17.088 33.605 21.831 1.00 0.00 ATOM 84 CG LEU 29 16.629 32.167 21.511 1.00 0.00 ATOM 85 CD1 LEU 29 15.630 32.113 20.366 1.00 0.00 ATOM 86 CD2 LEU 29 17.867 31.335 21.168 1.00 0.00 ATOM 87 O LEU 29 13.974 33.513 23.004 1.00 0.00 ATOM 88 C LEU 29 15.068 34.009 23.267 1.00 0.00 ATOM 89 N ASN 30 15.550 34.075 24.511 1.00 0.00 ATOM 90 CA ASN 30 14.761 33.571 25.631 1.00 0.00 ATOM 91 CB ASN 30 15.549 33.662 26.943 1.00 0.00 ATOM 92 CG ASN 30 16.601 32.579 27.066 1.00 0.00 ATOM 93 ND2 ASN 30 17.763 32.940 27.605 1.00 0.00 ATOM 94 OD1 ASN 30 16.370 31.428 26.697 1.00 0.00 ATOM 95 O ASN 30 12.418 33.737 26.082 1.00 0.00 ATOM 96 C ASN 30 13.455 34.327 25.779 1.00 0.00 ATOM 97 N LYS 31 13.486 35.647 25.539 1.00 0.00 ATOM 98 CA LYS 31 12.282 36.468 25.584 1.00 0.00 ATOM 99 CB LYS 31 12.657 37.941 25.415 1.00 0.00 ATOM 100 CG LYS 31 13.345 38.558 26.624 1.00 0.00 ATOM 101 CD LYS 31 13.686 40.020 26.380 1.00 0.00 ATOM 102 CE LYS 31 14.403 40.629 27.577 1.00 0.00 ATOM 103 NZ LYS 31 14.769 42.053 27.341 1.00 0.00 ATOM 104 O LYS 31 10.153 35.748 24.778 1.00 0.00 ATOM 105 C LYS 31 11.310 36.020 24.489 1.00 0.00 ATOM 106 N ALA 32 11.844 35.834 23.277 1.00 0.00 ATOM 107 CA ALA 32 11.047 35.333 22.147 1.00 0.00 ATOM 108 CB ALA 32 11.883 35.358 20.873 1.00 0.00 ATOM 109 O ALA 32 9.307 33.674 22.084 1.00 0.00 ATOM 110 C ALA 32 10.435 33.973 22.478 1.00 0.00 ATOM 111 N ILE 33 11.193 33.120 23.222 1.00 0.00 ATOM 112 CA ILE 33 10.721 31.800 23.617 1.00 0.00 ATOM 113 CB ILE 33 11.811 30.958 24.228 1.00 0.00 ATOM 114 CG1 ILE 33 12.851 30.570 23.164 1.00 0.00 ATOM 115 CG2 ILE 33 11.236 29.694 24.894 1.00 0.00 ATOM 116 CD1 ILE 33 14.174 30.128 23.765 1.00 0.00 ATOM 117 O ILE 33 8.489 31.372 24.411 1.00 0.00 ATOM 118 C ILE 33 9.565 31.930 24.617 1.00 0.00 ATOM 119 N ALA 34 9.774 32.751 25.634 1.00 0.00 ATOM 120 CA ALA 34 8.731 33.003 26.650 1.00 0.00 ATOM 121 CB ALA 34 9.242 33.720 27.841 1.00 0.00 ATOM 122 O ALA 34 6.384 33.506 26.576 1.00 0.00 ATOM 123 C ALA 34 7.466 33.624 26.030 1.00 0.00 ATOM 124 N SER 35 7.631 34.190 24.827 1.00 0.00 ATOM 125 CA SER 35 6.497 34.737 24.054 1.00 0.00 ATOM 126 CB SER 35 6.822 36.084 23.436 1.00 0.00 ATOM 127 OG SER 35 7.679 35.978 22.316 1.00 0.00 ATOM 128 O SER 35 4.979 34.070 22.283 1.00 0.00 ATOM 129 C SER 35 5.967 33.785 22.959 1.00 0.00 ATOM 130 N GLY 36 6.621 32.628 22.792 1.00 0.00 ATOM 131 CA GLY 36 6.202 31.565 21.862 1.00 0.00 ATOM 132 O GLY 36 6.257 30.961 19.530 1.00 0.00 ATOM 133 C GLY 36 6.548 31.807 20.389 1.00 0.00 ATOM 134 N THR 37 7.366 32.827 20.180 1.00 0.00 ATOM 135 CA THR 37 8.064 33.036 18.896 1.00 0.00 ATOM 136 CB THR 37 8.391 34.555 18.671 1.00 0.00 ATOM 137 CG2 THR 37 8.945 34.820 17.278 1.00 0.00 ATOM 138 OG1 THR 37 7.219 35.350 18.880 1.00 0.00 ATOM 139 O THR 37 10.266 32.331 19.454 1.00 0.00 ATOM 140 C THR 37 9.201 32.019 18.910 1.00 0.00 ATOM 141 N VAL 38 8.744 30.798 18.685 1.00 0.00 ATOM 142 CA VAL 38 9.540 29.557 18.762 1.00 0.00 ATOM 143 CB VAL 38 8.801 28.362 19.387 1.00 0.00 ATOM 144 CG1 VAL 38 8.555 28.614 20.876 1.00 0.00 ATOM 145 CG2 VAL 38 7.504 28.068 18.639 1.00 0.00 ATOM 146 O VAL 38 9.436 29.538 16.365 1.00 0.00 ATOM 147 C VAL 38 9.975 29.088 17.378 1.00 0.00 ATOM 148 N GLN 39 10.947 28.183 17.336 1.00 0.00 ATOM 149 CA GLN 39 11.422 27.683 16.093 1.00 0.00 ATOM 150 CB GLN 39 12.491 28.444 15.306 1.00 0.00 ATOM 151 CG GLN 39 11.780 29.318 14.263 1.00 0.00 ATOM 152 CD GLN 39 10.947 28.572 13.237 1.00 0.00 ATOM 153 OE1 GLN 39 10.670 27.388 13.281 1.00 0.00 ATOM 154 NE2 GLN 39 10.781 29.205 12.119 1.00 0.00 ATOM 155 O GLN 39 11.696 25.612 17.270 1.00 0.00 ATOM 156 C GLN 39 11.712 26.198 16.195 1.00 0.00 ATOM 157 N ARG 40 11.445 25.619 15.047 1.00 0.00 ATOM 158 CA ARG 40 11.568 24.172 14.843 1.00 0.00 ATOM 159 CB ARG 40 10.670 23.720 13.652 1.00 0.00 ATOM 160 CG ARG 40 9.178 24.050 13.868 1.00 0.00 ATOM 161 CD ARG 40 8.429 23.458 12.660 1.00 0.00 ATOM 162 NE ARG 40 8.457 22.004 12.645 1.00 0.00 ATOM 163 CZ ARG 40 7.544 21.240 13.240 1.00 0.00 ATOM 164 NH1 ARG 40 6.536 21.814 13.897 1.00 0.00 ATOM 165 NH2 ARG 40 7.660 19.926 13.166 1.00 0.00 ATOM 166 O ARG 40 13.834 24.395 14.206 1.00 0.00 ATOM 167 C ARG 40 12.969 23.711 14.755 1.00 0.00 ATOM 168 N ALA 41 13.225 22.526 15.300 1.00 0.00 ATOM 169 CA ALA 41 14.568 21.959 15.276 1.00 0.00 ATOM 170 CB ALA 41 15.103 22.026 16.668 1.00 0.00 ATOM 171 O ALA 41 14.112 19.687 15.898 1.00 0.00 ATOM 172 C ALA 41 14.422 20.467 14.997 1.00 0.00 ATOM 173 N ASP 42 14.647 20.072 13.747 1.00 0.00 ATOM 174 CA ASP 42 14.538 18.646 13.355 1.00 0.00 ATOM 175 CB ASP 42 15.747 17.802 13.944 1.00 0.00 ATOM 176 CG ASP 42 15.866 16.383 13.417 1.00 0.00 ATOM 177 OD1 ASP 42 15.698 16.183 12.197 1.00 0.00 ATOM 178 OD2 ASP 42 16.146 15.469 14.223 1.00 0.00 ATOM 179 O ASP 42 13.066 16.989 14.270 1.00 0.00 ATOM 180 C ASP 42 13.169 18.091 13.731 1.00 0.00 ATOM 181 N GLY 43 12.119 18.854 13.445 1.00 0.00 ATOM 182 CA GLY 43 10.793 18.423 13.754 1.00 0.00 ATOM 183 O GLY 43 9.234 18.810 15.536 1.00 0.00 ATOM 184 C GLY 43 10.413 18.667 15.212 1.00 0.00 ATOM 185 N SER 44 11.413 18.714 16.085 1.00 0.00 ATOM 186 CA SER 44 11.169 18.949 17.531 1.00 0.00 ATOM 187 CB SER 44 12.241 18.233 18.347 1.00 0.00 ATOM 188 OG SER 44 12.147 18.563 19.713 1.00 0.00 ATOM 189 O SER 44 11.986 21.211 17.476 1.00 0.00 ATOM 190 C SER 44 11.068 20.456 17.799 1.00 0.00 ATOM 191 N ILE 45 9.955 20.884 18.386 1.00 0.00 ATOM 192 CA ILE 45 9.756 22.297 18.689 1.00 0.00 ATOM 193 CB ILE 45 8.300 22.503 19.238 1.00 0.00 ATOM 194 CG1 ILE 45 7.267 22.137 18.166 1.00 0.00 ATOM 195 CG2 ILE 45 8.039 23.927 19.790 1.00 0.00 ATOM 196 CD1 ILE 45 7.320 23.028 16.950 1.00 0.00 ATOM 197 O ILE 45 10.972 21.993 20.696 1.00 0.00 ATOM 198 C ILE 45 10.790 22.701 19.720 1.00 0.00 ATOM 199 N GLN 46 11.191 23.962 19.588 1.00 0.00 ATOM 200 CA GLN 46 12.064 24.586 20.590 1.00 0.00 ATOM 201 CB GLN 46 12.457 25.987 20.181 1.00 0.00 ATOM 202 CG GLN 46 13.533 26.597 21.071 1.00 0.00 ATOM 203 CD GLN 46 14.033 27.937 20.556 1.00 0.00 ATOM 204 OE1 GLN 46 14.891 28.571 21.173 1.00 0.00 ATOM 205 NE2 GLN 46 13.499 28.373 19.419 1.00 0.00 ATOM 206 O GLN 46 11.413 23.607 22.628 1.00 0.00 ATOM 207 C GLN 46 11.277 24.561 21.899 1.00 0.00 ATOM 208 N ASN 47 10.268 25.449 22.046 1.00 0.00 ATOM 209 CA ASN 47 9.449 25.610 23.264 1.00 0.00 ATOM 210 CB ASN 47 8.141 24.842 23.235 1.00 0.00 ATOM 211 CG ASN 47 7.196 25.216 24.343 1.00 0.00 ATOM 212 ND2 ASN 47 6.386 24.268 24.739 1.00 0.00 ATOM 213 OD1 ASN 47 7.251 26.327 24.884 1.00 0.00 ATOM 214 O ASN 47 9.768 24.691 25.457 1.00 0.00 ATOM 215 C ASN 47 10.262 25.324 24.523 1.00 0.00 ATOM 216 N GLN 48 11.506 25.790 24.545 1.00 0.00 ATOM 217 CA GLN 48 12.377 25.578 25.704 1.00 0.00 ATOM 218 CB GLN 48 13.267 24.375 25.454 1.00 0.00 ATOM 219 CG GLN 48 12.556 23.065 25.634 1.00 0.00 ATOM 220 CD GLN 48 13.335 21.912 25.102 1.00 0.00 ATOM 221 OE1 GLN 48 14.270 21.437 25.756 1.00 0.00 ATOM 222 NE2 GLN 48 12.995 21.479 23.895 1.00 0.00 ATOM 223 O GLN 48 13.718 27.305 24.731 1.00 0.00 ATOM 224 C GLN 48 13.386 26.709 25.757 1.00 0.00 ATOM 225 N SER 49 13.877 27.008 26.955 1.00 0.00 ATOM 226 CA SER 49 14.855 28.077 27.126 1.00 0.00 ATOM 227 CB SER 49 14.877 28.610 28.546 1.00 0.00 ATOM 228 OG SER 49 15.323 27.649 29.462 1.00 0.00 ATOM 229 O SER 49 16.648 26.401 26.706 1.00 0.00 ATOM 230 C SER 49 16.298 27.593 26.739 1.00 0.00 ATOM 231 N LEU 50 17.114 28.633 26.531 1.00 0.00 ATOM 232 CA LEU 50 18.517 28.391 26.179 1.00 0.00 ATOM 233 CB LEU 50 18.737 28.817 24.742 1.00 0.00 ATOM 234 CG LEU 50 17.953 28.008 23.688 1.00 0.00 ATOM 235 CD1 LEU 50 18.316 28.507 22.354 1.00 0.00 ATOM 236 CD2 LEU 50 18.104 26.572 23.748 1.00 0.00 ATOM 237 O LEU 50 19.187 30.341 27.406 1.00 0.00 ATOM 238 C LEU 50 19.443 29.174 27.104 1.00 0.00 ATOM 239 N HIS 51 20.518 28.534 27.550 1.00 0.00 ATOM 240 CA HIS 51 21.474 29.187 28.438 1.00 0.00 ATOM 241 CB HIS 51 22.181 28.327 29.357 1.00 0.00 ATOM 242 CG HIS 51 21.251 27.761 30.384 1.00 0.00 ATOM 243 CD2 HIS 51 21.046 28.092 31.682 1.00 0.00 ATOM 244 ND1 HIS 51 20.331 26.779 30.089 1.00 0.00 ATOM 245 CE1 HIS 51 19.596 26.531 31.161 1.00 0.00 ATOM 246 NE2 HIS 51 20.010 27.315 32.140 1.00 0.00 ATOM 247 O HIS 51 22.887 31.011 27.677 1.00 0.00 ATOM 248 C HIS 51 22.590 29.840 27.618 1.00 0.00 ATOM 249 N GLU 52 23.143 28.982 26.767 1.00 0.00 ATOM 250 CA GLU 52 24.199 29.396 25.856 1.00 0.00 ATOM 251 CB GLU 52 25.571 29.292 26.508 1.00 0.00 ATOM 252 CG GLU 52 26.173 27.922 26.663 1.00 0.00 ATOM 253 CD GLU 52 25.769 27.144 27.893 1.00 0.00 ATOM 254 OE1 GLU 52 24.686 27.412 28.468 1.00 0.00 ATOM 255 OE2 GLU 52 26.547 26.248 28.297 1.00 0.00 ATOM 256 O GLU 52 23.577 27.533 24.432 1.00 0.00 ATOM 257 C GLU 52 24.003 28.689 24.505 1.00 0.00 ATOM 258 N ALA 53 24.346 29.391 23.434 1.00 0.00 ATOM 259 CA ALA 53 24.220 28.767 22.157 1.00 0.00 ATOM 260 CB ALA 53 22.797 28.747 21.656 1.00 0.00 ATOM 261 O ALA 53 25.811 30.477 21.514 1.00 0.00 ATOM 262 C ALA 53 25.154 29.492 21.194 1.00 0.00 ATOM 263 N LEU 54 25.408 28.758 20.126 1.00 0.00 ATOM 264 CA LEU 54 26.169 29.258 18.977 1.00 0.00 ATOM 265 CB LEU 54 27.272 28.271 18.572 1.00 0.00 ATOM 266 CG LEU 54 28.196 27.823 19.710 1.00 0.00 ATOM 267 CD1 LEU 54 29.079 26.672 19.242 1.00 0.00 ATOM 268 CD2 LEU 54 29.044 28.998 20.174 1.00 0.00 ATOM 269 O LEU 54 24.144 28.855 17.781 1.00 0.00 ATOM 270 C LEU 54 25.226 29.444 17.817 1.00 0.00 ATOM 271 N ILE 55 25.629 30.271 16.857 1.00 0.00 ATOM 272 CA ILE 55 24.799 30.530 15.686 1.00 0.00 ATOM 273 CB ILE 55 24.056 31.859 15.828 1.00 0.00 ATOM 274 CG1 ILE 55 23.058 31.964 14.665 1.00 0.00 ATOM 275 CG2 ILE 55 25.012 33.068 15.888 1.00 0.00 ATOM 276 CD1 ILE 55 22.026 33.064 14.776 1.00 0.00 ATOM 277 O ILE 55 26.760 31.046 14.404 1.00 0.00 ATOM 278 C ILE 55 25.641 30.536 14.411 1.00 0.00 ATOM 279 N THR 56 25.093 29.924 13.370 1.00 0.00 ATOM 280 CA THR 56 25.726 29.971 12.040 1.00 0.00 ATOM 281 CB THR 56 25.919 28.557 11.493 1.00 0.00 ATOM 282 CG2 THR 56 26.634 28.538 10.140 1.00 0.00 ATOM 283 OG1 THR 56 26.690 27.785 12.417 1.00 0.00 ATOM 284 O THR 56 23.759 30.397 10.795 1.00 0.00 ATOM 285 C THR 56 24.853 30.831 11.124 1.00 0.00 ATOM 286 N ARG 57 25.523 31.762 10.445 1.00 0.00 ATOM 287 CA ARG 57 24.808 32.721 9.579 1.00 0.00 ATOM 288 CB ARG 57 25.668 33.762 8.997 1.00 0.00 ATOM 289 CG ARG 57 24.888 34.806 8.212 1.00 0.00 ATOM 290 CD ARG 57 25.778 35.916 7.646 1.00 0.00 ATOM 291 NE ARG 57 26.476 35.524 6.422 1.00 0.00 ATOM 292 CZ ARG 57 27.558 34.753 6.378 1.00 0.00 ATOM 293 NH1 ARG 57 28.087 34.275 7.498 1.00 0.00 ATOM 294 NH2 ARG 57 28.115 34.455 5.210 1.00 0.00 ATOM 295 O ARG 57 22.989 31.916 8.253 1.00 0.00 ATOM 296 C ARG 57 24.209 31.970 8.388 1.00 0.00 ATOM 297 N ASP 58 25.059 31.183 7.735 1.00 0.00 ATOM 298 CA ASP 58 24.676 30.471 6.506 1.00 0.00 ATOM 299 CB ASP 58 25.834 29.845 5.801 1.00 0.00 ATOM 300 CG ASP 58 26.828 30.822 5.217 1.00 0.00 ATOM 301 OD1 ASP 58 26.639 32.048 5.305 1.00 0.00 ATOM 302 OD2 ASP 58 27.843 30.351 4.644 1.00 0.00 ATOM 303 O ASP 58 22.619 29.280 6.173 1.00 0.00 ATOM 304 C ASP 58 23.656 29.385 6.830 1.00 0.00 ATOM 305 N ARG 59 23.950 28.577 7.844 1.00 0.00 ATOM 306 CA ARG 59 23.049 27.509 8.243 1.00 0.00 ATOM 307 CB ARG 59 23.632 26.714 9.432 1.00 0.00 ATOM 308 CG ARG 59 24.780 25.767 9.136 1.00 0.00 ATOM 309 CD ARG 59 25.039 24.920 10.381 1.00 0.00 ATOM 310 NE ARG 59 26.118 23.950 10.221 1.00 0.00 ATOM 311 CZ ARG 59 27.393 24.182 10.516 1.00 0.00 ATOM 312 NH1 ARG 59 28.301 23.231 10.334 1.00 0.00 ATOM 313 NH2 ARG 59 27.765 25.360 10.999 1.00 0.00 ATOM 314 O ARG 59 20.737 27.302 8.878 1.00 0.00 ATOM 315 C ARG 59 21.727 28.033 8.822 1.00 0.00 ATOM 316 N LYS 60 21.719 29.291 9.249 1.00 0.00 ATOM 317 CA LYS 60 20.516 29.890 9.815 1.00 0.00 ATOM 318 CB LYS 60 19.652 30.512 8.506 1.00 0.00 ATOM 319 CG LYS 60 20.512 30.774 7.257 1.00 0.00 ATOM 320 CD LYS 60 19.733 31.269 6.076 1.00 0.00 ATOM 321 CE LYS 60 20.687 32.104 5.164 1.00 0.00 ATOM 322 NZ LYS 60 21.194 33.459 5.716 1.00 0.00 ATOM 323 O LYS 60 18.720 28.989 11.127 1.00 0.00 ATOM 324 C LYS 60 19.938 29.060 10.957 1.00 0.00 ATOM 325 N GLN 61 20.812 28.435 11.738 1.00 0.00 ATOM 326 CA GLN 61 20.371 27.590 12.896 1.00 0.00 ATOM 327 CB GLN 61 20.683 26.115 12.688 1.00 0.00 ATOM 328 CG GLN 61 19.815 25.463 11.621 1.00 0.00 ATOM 329 CD GLN 61 20.036 23.965 11.515 1.00 0.00 ATOM 330 OE1 GLN 61 21.144 23.505 11.228 1.00 0.00 ATOM 331 NE2 GLN 61 18.978 23.194 11.750 1.00 0.00 ATOM 332 O GLN 61 22.431 28.226 13.961 1.00 0.00 ATOM 333 C GLN 61 21.245 27.924 14.100 1.00 0.00 ATOM 334 N VAL 62 20.638 27.675 15.255 1.00 0.00 ATOM 335 CA VAL 62 21.306 27.879 16.551 1.00 0.00 ATOM 336 CB VAL 62 20.419 28.730 17.483 1.00 0.00 ATOM 337 CG1 VAL 62 21.090 28.977 18.833 1.00 0.00 ATOM 338 CG2 VAL 62 20.045 30.068 16.847 1.00 0.00 ATOM 339 O VAL 62 20.702 25.678 17.259 1.00 0.00 ATOM 340 C VAL 62 21.588 26.528 17.169 1.00 0.00 ATOM 341 N PHE 63 22.829 26.324 17.601 1.00 0.00 ATOM 342 CA PHE 63 23.217 25.061 18.219 1.00 0.00 ATOM 343 CB PHE 63 24.511 24.540 17.592 1.00 0.00 ATOM 344 CG PHE 63 24.399 24.248 16.124 1.00 0.00 ATOM 345 CD1 PHE 63 24.696 25.223 15.184 1.00 0.00 ATOM 346 CD2 PHE 63 23.996 22.998 15.678 1.00 0.00 ATOM 347 CE1 PHE 63 24.591 24.957 13.831 1.00 0.00 ATOM 348 CE2 PHE 63 23.894 22.727 14.327 1.00 0.00 ATOM 349 CZ PHE 63 24.193 23.708 13.402 1.00 0.00 ATOM 350 O PHE 63 24.425 25.903 20.113 1.00 0.00 ATOM 351 C PHE 63 23.466 25.247 19.710 1.00 0.00 ATOM 352 N ARG 64 22.587 24.692 20.546 1.00 0.00 ATOM 353 CA ARG 64 22.649 24.893 21.998 1.00 0.00 ATOM 354 CB ARG 64 21.645 24.007 22.718 1.00 0.00 ATOM 355 CG ARG 64 21.594 24.254 24.217 1.00 0.00 ATOM 356 CD ARG 64 20.476 23.500 24.942 1.00 0.00 ATOM 357 NE ARG 64 20.679 23.570 26.382 1.00 0.00 ATOM 358 CZ ARG 64 19.778 23.996 27.246 1.00 0.00 ATOM 359 NH1 ARG 64 18.566 24.350 26.834 1.00 0.00 ATOM 360 NH2 ARG 64 20.090 24.045 28.538 1.00 0.00 ATOM 361 O ARG 64 24.570 23.431 21.989 1.00 0.00 ATOM 362 C ARG 64 23.968 24.333 22.557 1.00 0.00 ATOM 363 N ILE 65 24.407 24.919 23.665 1.00 0.00 ATOM 364 CA ILE 65 25.650 24.506 24.339 1.00 0.00 ATOM 365 CB ILE 65 26.607 25.659 24.493 1.00 0.00 ATOM 366 CG1 ILE 65 26.936 26.276 23.143 1.00 0.00 ATOM 367 CG2 ILE 65 27.886 25.155 25.141 1.00 0.00 ATOM 368 CD1 ILE 65 27.799 27.518 23.277 1.00 0.00 ATOM 369 O ILE 65 24.750 24.640 26.559 1.00 0.00 ATOM 370 C ILE 65 25.275 23.929 25.700 1.00 0.00 ATOM 371 N GLU 66 25.543 22.642 25.895 1.00 0.00 ATOM 372 CA GLU 66 25.226 21.976 27.171 1.00 0.00 ATOM 373 CB GLU 66 24.509 20.671 26.907 1.00 0.00 ATOM 374 CG GLU 66 24.409 19.760 28.122 1.00 0.00 ATOM 375 CD GLU 66 23.604 18.519 27.832 1.00 0.00 ATOM 376 OE1 GLU 66 23.558 18.050 26.663 1.00 0.00 ATOM 377 OE2 GLU 66 23.002 18.012 28.788 1.00 0.00 ATOM 378 O GLU 66 27.469 21.107 27.418 1.00 0.00 ATOM 379 C GLU 66 26.544 21.723 27.948 1.00 0.00 ATOM 380 N ASP 67 26.611 22.197 29.189 1.00 0.00 ATOM 381 CA ASP 67 27.804 22.009 30.007 1.00 0.00 ATOM 382 CB ASP 67 27.781 20.886 30.897 1.00 0.00 ATOM 383 CG ASP 67 29.130 20.609 31.538 1.00 0.00 ATOM 384 OD1 ASP 67 29.738 21.553 32.095 1.00 0.00 ATOM 385 OD2 ASP 67 29.578 19.442 31.488 1.00 0.00 ATOM 386 O ASP 67 30.102 21.897 29.232 1.00 0.00 ATOM 387 C ASP 67 29.077 22.577 29.300 1.00 0.00 ATOM 388 N SER 68 28.991 23.803 28.792 1.00 0.00 ATOM 389 CA SER 68 30.124 24.423 28.117 1.00 0.00 ATOM 390 CB SER 68 31.225 24.690 29.124 1.00 0.00 ATOM 391 OG SER 68 30.802 25.542 30.153 1.00 0.00 ATOM 392 O SER 68 31.683 23.992 26.305 1.00 0.00 ATOM 393 C SER 68 30.704 23.604 26.926 1.00 0.00 ATOM 394 N ILE 69 29.879 22.652 26.475 1.00 0.00 ATOM 395 CA ILE 69 30.120 21.789 25.302 1.00 0.00 ATOM 396 CB ILE 69 29.922 20.320 25.677 1.00 0.00 ATOM 397 CG1 ILE 69 30.925 19.942 26.768 1.00 0.00 ATOM 398 CG2 ILE 69 30.126 19.452 24.438 1.00 0.00 ATOM 399 CD1 ILE 69 30.709 18.553 27.346 1.00 0.00 ATOM 400 O ILE 69 27.890 21.829 24.369 1.00 0.00 ATOM 401 C ILE 69 29.064 22.144 24.230 1.00 0.00 ATOM 402 N PRO 70 29.542 22.768 23.143 1.00 0.00 ATOM 403 CA PRO 70 28.697 23.103 21.981 1.00 0.00 ATOM 404 CB PRO 70 29.662 23.643 20.905 1.00 0.00 ATOM 405 CG PRO 70 30.717 24.230 21.787 1.00 0.00 ATOM 406 CD PRO 70 30.956 23.176 22.903 1.00 0.00 ATOM 407 O PRO 70 28.774 20.842 21.185 1.00 0.00 ATOM 408 C PRO 70 28.093 21.856 21.346 1.00 0.00 ATOM 409 N VAL 71 26.816 21.932 20.984 1.00 0.00 ATOM 410 CA VAL 71 26.141 20.803 20.368 1.00 0.00 ATOM 411 CB VAL 71 24.815 20.490 21.083 1.00 0.00 ATOM 412 CG1 VAL 71 24.147 19.273 20.460 1.00 0.00 ATOM 413 CG2 VAL 71 25.048 20.267 22.569 1.00 0.00 ATOM 414 O VAL 71 24.949 21.760 18.505 1.00 0.00 ATOM 415 C VAL 71 25.911 21.111 18.897 1.00 0.00 ATOM 416 N LEU 72 26.894 20.710 18.089 1.00 0.00 ATOM 417 CA LEU 72 26.805 20.993 16.661 1.00 0.00 ATOM 418 CB LEU 72 28.204 21.242 16.081 1.00 0.00 ATOM 419 CG LEU 72 28.978 22.402 16.723 1.00 0.00 ATOM 420 CD1 LEU 72 30.358 22.522 16.090 1.00 0.00 ATOM 421 CD2 LEU 72 28.193 23.694 16.555 1.00 0.00 ATOM 422 O LEU 72 26.666 19.011 15.221 1.00 0.00 ATOM 423 C LEU 72 26.097 19.817 15.938 1.00 0.00 ATOM 424 N LEU 73 24.836 19.642 16.310 1.00 0.00 ATOM 425 CA LEU 73 23.993 18.580 15.744 1.00 0.00 ATOM 426 CB LEU 73 23.428 17.661 16.828 1.00 0.00 ATOM 427 CG LEU 73 24.504 16.994 17.695 1.00 0.00 ATOM 428 CD1 LEU 73 23.858 16.212 18.837 1.00 0.00 ATOM 429 CD2 LEU 73 25.409 16.098 16.861 1.00 0.00 ATOM 430 O LEU 73 22.076 19.942 15.661 1.00 0.00 ATOM 431 C LEU 73 22.803 19.199 15.021 1.00 0.00 ATOM 432 N PRO 74 22.758 19.057 13.697 1.00 0.00 ATOM 433 CA PRO 74 21.662 19.619 12.900 1.00 0.00 ATOM 434 CB PRO 74 21.943 18.993 11.517 1.00 0.00 ATOM 435 CG PRO 74 23.444 18.968 11.463 1.00 0.00 ATOM 436 CD PRO 74 23.816 18.458 12.852 1.00 0.00 ATOM 437 O PRO 74 19.469 20.114 13.523 1.00 0.00 ATOM 438 C PRO 74 20.281 19.208 13.418 1.00 0.00 ATOM 439 N GLU 75 20.220 18.034 14.036 1.00 0.00 ATOM 440 CA GLU 75 19.031 17.466 14.708 1.00 0.00 ATOM 441 CB GLU 75 19.223 15.900 14.739 1.00 0.00 ATOM 442 CG GLU 75 18.874 15.163 13.462 1.00 0.00 ATOM 443 CD GLU 75 18.980 13.658 13.631 1.00 0.00 ATOM 444 OE1 GLU 75 18.392 13.127 14.598 1.00 0.00 ATOM 445 OE2 GLU 75 19.646 13.009 12.797 1.00 0.00 ATOM 446 O GLU 75 17.504 18.213 16.470 1.00 0.00 ATOM 447 C GLU 75 18.662 18.184 16.018 1.00 0.00 ATOM 448 N GLU 76 19.670 18.738 16.683 1.00 0.00 ATOM 449 CA GLU 76 19.493 19.550 17.899 1.00 0.00 ATOM 450 CB GLU 76 20.675 19.346 18.849 1.00 0.00 ATOM 451 CG GLU 76 20.797 17.934 19.407 1.00 0.00 ATOM 452 CD GLU 76 19.575 17.549 20.192 1.00 0.00 ATOM 453 OE1 GLU 76 19.206 18.282 21.078 1.00 0.00 ATOM 454 OE2 GLU 76 18.944 16.582 19.834 1.00 0.00 ATOM 455 O GLU 76 18.896 21.817 18.502 1.00 0.00 ATOM 456 C GLU 76 19.346 21.052 17.628 1.00 0.00 ATOM 457 N ALA 77 19.816 21.471 16.466 1.00 0.00 ATOM 458 CA ALA 77 19.822 22.878 16.038 1.00 0.00 ATOM 459 CB ALA 77 20.514 23.023 14.684 1.00 0.00 ATOM 460 O ALA 77 17.515 22.677 15.413 1.00 0.00 ATOM 461 C ALA 77 18.391 23.387 15.910 1.00 0.00 ATOM 462 N ILE 78 18.157 24.616 16.359 1.00 0.00 ATOM 463 CA ILE 78 16.825 25.207 16.284 1.00 0.00 ATOM 464 CB ILE 78 16.388 25.776 17.645 1.00 0.00 ATOM 465 CG1 ILE 78 16.464 24.694 18.725 1.00 0.00 ATOM 466 CG2 ILE 78 14.981 26.348 17.556 1.00 0.00 ATOM 467 CD1 ILE 78 16.511 25.241 20.135 1.00 0.00 ATOM 468 O ILE 78 17.836 27.049 15.127 1.00 0.00 ATOM 469 C ILE 78 16.872 26.285 15.207 1.00 0.00 ATOM 470 N ALA 79 15.832 26.347 14.382 1.00 0.00 ATOM 471 CA ALA 79 15.770 27.343 13.316 1.00 0.00 ATOM 472 CB ALA 79 14.529 27.070 12.442 1.00 0.00 ATOM 473 O ALA 79 15.407 28.977 15.043 1.00 0.00 ATOM 474 C ALA 79 15.789 28.764 13.891 1.00 0.00 ATOM 475 N THR 80 16.230 29.726 13.088 1.00 0.00 ATOM 476 CA THR 80 16.288 31.114 13.533 1.00 0.00 ATOM 477 CB THR 80 17.184 32.008 12.613 1.00 0.00 ATOM 478 CG2 THR 80 18.643 31.569 12.660 1.00 0.00 ATOM 479 OG1 THR 80 16.686 31.943 11.272 1.00 0.00 ATOM 480 O THR 80 14.012 31.248 12.788 1.00 0.00 ATOM 481 C THR 80 14.924 31.784 13.419 1.00 0.00 ATOM 482 N ILE 81 14.784 32.956 14.030 1.00 0.00 ATOM 483 CA ILE 81 13.515 33.694 13.985 1.00 0.00 ATOM 484 CB ILE 81 12.789 33.564 15.345 1.00 0.00 ATOM 485 CG1 ILE 81 12.551 32.080 15.644 1.00 0.00 ATOM 486 CG2 ILE 81 11.467 34.330 15.325 1.00 0.00 ATOM 487 CD1 ILE 81 12.027 31.812 17.045 1.00 0.00 ATOM 488 O ILE 81 14.697 35.772 14.377 1.00 0.00 ATOM 489 C ILE 81 13.869 35.178 13.684 1.00 0.00 ATOM 490 N GLN 82 13.240 35.751 12.663 1.00 0.00 ATOM 491 CA GLN 82 13.498 37.139 12.300 1.00 0.00 ATOM 492 CB GLN 82 12.070 37.576 11.519 1.00 0.00 ATOM 493 CG GLN 82 11.300 36.490 10.824 1.00 0.00 ATOM 494 CD GLN 82 9.892 36.893 10.510 1.00 0.00 ATOM 495 OE1 GLN 82 8.966 36.618 11.307 1.00 0.00 ATOM 496 NE2 GLN 82 9.697 37.521 9.386 1.00 0.00 ATOM 497 O GLN 82 14.059 38.987 13.718 1.00 0.00 ATOM 498 C GLN 82 13.276 38.065 13.485 1.00 0.00 ATOM 499 N ILE 83 12.208 37.820 14.235 1.00 0.00 ATOM 500 CA ILE 83 11.897 38.642 15.400 1.00 0.00 ATOM 501 CB ILE 83 10.518 38.281 15.982 1.00 0.00 ATOM 502 CG1 ILE 83 9.406 38.683 15.010 1.00 0.00 ATOM 503 CG2 ILE 83 10.318 38.950 17.333 1.00 0.00 ATOM 504 CD1 ILE 83 8.048 38.126 15.371 1.00 0.00 ATOM 505 O ILE 83 13.146 39.402 17.314 1.00 0.00 ATOM 506 C ILE 83 12.941 38.481 16.503 1.00 0.00 ATOM 507 N ALA 84 13.233 37.225 16.768 1.00 0.00 ATOM 508 CA ALA 84 14.158 36.832 17.841 1.00 0.00 ATOM 509 CB ALA 84 14.093 35.329 18.095 1.00 0.00 ATOM 510 O ALA 84 16.046 36.914 16.360 1.00 0.00 ATOM 511 C ALA 84 15.587 37.212 17.464 1.00 0.00 ATOM 512 N ASN 85 16.290 37.868 18.383 1.00 0.00 ATOM 513 CA ASN 85 17.663 38.279 18.130 1.00 0.00 ATOM 514 CB ASN 85 17.742 39.790 18.464 1.00 0.00 ATOM 515 CG ASN 85 16.777 40.620 17.626 1.00 0.00 ATOM 516 ND2 ASN 85 15.938 41.416 18.315 1.00 0.00 ATOM 517 OD1 ASN 85 16.752 40.527 16.378 1.00 0.00 ATOM 518 O ASN 85 18.391 36.681 19.748 1.00 0.00 ATOM 519 C ASN 85 18.624 37.255 18.684 1.00 0.00 ATOM 520 N PHE 86 19.714 37.018 17.963 1.00 0.00 ATOM 521 CA PHE 86 20.715 36.051 18.398 1.00 0.00 ATOM 522 CB PHE 86 20.696 34.824 17.486 1.00 0.00 ATOM 523 CG PHE 86 19.359 34.142 17.414 1.00 0.00 ATOM 524 CD1 PHE 86 18.353 34.642 16.599 1.00 0.00 ATOM 525 CD2 PHE 86 19.104 33.003 18.161 1.00 0.00 ATOM 526 CE1 PHE 86 17.123 34.017 16.532 1.00 0.00 ATOM 527 CE2 PHE 86 17.874 32.374 18.094 1.00 0.00 ATOM 528 CZ PHE 86 16.883 32.882 17.279 1.00 0.00 ATOM 529 O PHE 86 22.141 37.961 18.048 1.00 0.00 ATOM 530 C PHE 86 22.089 36.756 18.351 1.00 0.00 TER END