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 3 Tue Aug 19 17:02:19 2008 MODEL 3 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 30.681 29.667 12.462 1.00 0.00 ATOM 2 CA LEU 18 29.911 29.527 13.734 1.00 0.00 ATOM 3 CB LEU 18 30.034 28.100 14.274 1.00 0.00 ATOM 4 CG LEU 18 29.254 27.778 15.552 1.00 0.00 ATOM 5 CD1 LEU 18 27.760 27.868 15.280 1.00 0.00 ATOM 6 CD2 LEU 18 29.620 26.390 16.053 1.00 0.00 ATOM 7 O LEU 18 31.626 30.585 15.038 1.00 0.00 ATOM 8 C LEU 18 30.430 30.544 14.750 1.00 0.00 ATOM 9 N SER 19 29.532 31.349 15.293 1.00 0.00 ATOM 10 CA SER 19 29.882 32.371 16.296 1.00 0.00 ATOM 11 CB SER 19 29.516 33.770 15.797 1.00 0.00 ATOM 12 OG SER 19 30.012 34.726 16.744 1.00 0.00 ATOM 13 O SER 19 27.883 31.803 17.495 1.00 0.00 ATOM 14 C SER 19 29.050 32.193 17.561 1.00 0.00 ATOM 15 N LEU 20 29.651 32.476 18.712 1.00 0.00 ATOM 16 CA LEU 20 28.951 32.344 19.972 1.00 0.00 ATOM 17 CB LEU 20 29.909 32.331 21.164 1.00 0.00 ATOM 18 CG LEU 20 29.341 32.320 22.578 1.00 0.00 ATOM 19 CD1 LEU 20 28.552 31.028 22.806 1.00 0.00 ATOM 20 CD2 LEU 20 30.470 32.495 23.534 1.00 0.00 ATOM 21 O LEU 20 28.354 34.668 19.933 1.00 0.00 ATOM 22 C LEU 20 27.989 33.514 20.156 1.00 0.00 ATOM 23 N LEU 21 26.759 33.214 20.564 1.00 0.00 ATOM 24 CA LEU 21 25.759 34.252 20.774 1.00 0.00 ATOM 25 CB LEU 21 24.377 33.637 21.010 1.00 0.00 ATOM 26 CG LEU 21 23.791 32.924 19.787 1.00 0.00 ATOM 27 CD1 LEU 21 22.448 32.291 20.137 1.00 0.00 ATOM 28 CD2 LEU 21 23.505 33.882 18.654 1.00 0.00 ATOM 29 O LEU 21 26.687 34.627 22.970 1.00 0.00 ATOM 30 C LEU 21 26.169 35.118 21.955 1.00 0.00 ATOM 31 N GLU 22 26.003 36.423 21.797 1.00 0.00 ATOM 32 CA GLU 22 26.259 37.388 22.886 1.00 0.00 ATOM 33 CB GLU 22 26.198 38.855 22.437 1.00 0.00 ATOM 34 CG GLU 22 27.342 39.249 21.520 1.00 0.00 ATOM 35 CD GLU 22 26.923 39.258 20.066 1.00 0.00 ATOM 36 OE1 GLU 22 26.349 38.243 19.636 1.00 0.00 ATOM 37 OE2 GLU 22 27.238 40.285 19.429 1.00 0.00 ATOM 38 O GLU 22 24.132 36.616 23.683 1.00 0.00 ATOM 39 C GLU 22 25.188 37.192 23.952 1.00 0.00 ATOM 40 N SER 23 25.458 37.671 25.162 1.00 0.00 ATOM 41 CA SER 23 24.494 37.540 26.278 1.00 0.00 ATOM 42 CB SER 23 25.001 38.141 27.555 1.00 0.00 ATOM 43 OG SER 23 25.157 39.548 27.469 1.00 0.00 ATOM 44 O SER 23 22.100 37.678 26.221 1.00 0.00 ATOM 45 C SER 23 23.169 38.198 25.911 1.00 0.00 ATOM 46 N LYS 24 23.250 39.357 25.230 1.00 0.00 ATOM 47 CA LYS 24 22.059 40.093 24.816 1.00 0.00 ATOM 48 CB LYS 24 22.440 41.410 24.163 1.00 0.00 ATOM 49 CG LYS 24 23.143 42.307 25.170 1.00 0.00 ATOM 50 CD LYS 24 23.348 43.685 24.560 1.00 0.00 ATOM 51 CE LYS 24 24.315 44.464 25.426 1.00 0.00 ATOM 52 NZ LYS 24 24.459 45.834 24.945 1.00 0.00 ATOM 53 O LYS 24 20.007 39.104 24.007 1.00 0.00 ATOM 54 C LYS 24 21.221 39.235 23.837 1.00 0.00 ATOM 55 N GLY 25 21.872 38.663 22.827 1.00 0.00 ATOM 56 CA GLY 25 21.176 37.835 21.851 1.00 0.00 ATOM 57 O GLY 25 19.358 36.305 22.189 1.00 0.00 ATOM 58 C GLY 25 20.497 36.641 22.515 1.00 0.00 ATOM 59 N LEU 26 21.197 36.003 23.449 1.00 0.00 ATOM 60 CA LEU 26 20.643 34.827 24.165 1.00 0.00 ATOM 61 CB LEU 26 21.682 34.218 25.064 1.00 0.00 ATOM 62 CG LEU 26 22.764 33.463 24.303 1.00 0.00 ATOM 63 CD1 LEU 26 23.934 33.093 25.193 1.00 0.00 ATOM 64 CD2 LEU 26 22.196 32.208 23.602 1.00 0.00 ATOM 65 O LEU 26 18.415 34.480 25.021 1.00 0.00 ATOM 66 C LEU 26 19.420 35.222 24.994 1.00 0.00 ATOM 67 N GLU 27 19.476 36.352 25.667 1.00 0.00 ATOM 68 CA GLU 27 18.343 36.835 26.476 1.00 0.00 ATOM 69 CB GLU 27 18.665 38.091 27.215 1.00 0.00 ATOM 70 CG GLU 27 17.521 38.570 28.087 1.00 0.00 ATOM 71 CD GLU 27 17.856 39.832 28.849 1.00 0.00 ATOM 72 OE1 GLU 27 18.944 39.886 29.459 1.00 0.00 ATOM 73 OE2 GLU 27 17.029 40.764 28.842 1.00 0.00 ATOM 74 O GLU 27 16.031 36.692 25.812 1.00 0.00 ATOM 75 C GLU 27 17.147 37.149 25.565 1.00 0.00 ATOM 76 N ALA 28 17.428 37.826 24.450 1.00 0.00 ATOM 77 CA ALA 28 16.407 38.089 23.416 1.00 0.00 ATOM 78 CB ALA 28 17.003 38.930 22.279 1.00 0.00 ATOM 79 O ALA 28 14.590 36.660 22.752 1.00 0.00 ATOM 80 C ALA 28 15.807 36.773 22.929 1.00 0.00 ATOM 81 N LEU 29 16.662 35.748 22.738 1.00 0.00 ATOM 82 CA LEU 29 16.201 34.437 22.284 1.00 0.00 ATOM 83 CB LEU 29 17.429 33.612 21.826 1.00 0.00 ATOM 84 CG LEU 29 18.198 34.151 20.620 1.00 0.00 ATOM 85 CD1 LEU 29 19.385 33.253 20.334 1.00 0.00 ATOM 86 CD2 LEU 29 17.274 34.229 19.410 1.00 0.00 ATOM 87 O LEU 29 14.313 33.157 22.980 1.00 0.00 ATOM 88 C LEU 29 15.334 33.761 23.313 1.00 0.00 ATOM 89 N ASN 30 15.733 33.861 24.577 1.00 0.00 ATOM 90 CA ASN 30 14.970 33.250 25.660 1.00 0.00 ATOM 91 CB ASN 30 15.599 33.385 26.977 1.00 0.00 ATOM 92 CG ASN 30 16.659 32.328 27.177 1.00 0.00 ATOM 93 ND2 ASN 30 17.889 32.758 27.435 1.00 0.00 ATOM 94 OD1 ASN 30 16.372 31.131 27.098 1.00 0.00 ATOM 95 O ASN 30 12.597 33.200 25.934 1.00 0.00 ATOM 96 C ASN 30 13.598 33.896 25.763 1.00 0.00 ATOM 97 N LYS 31 13.594 35.208 25.571 1.00 0.00 ATOM 98 CA LYS 31 12.343 35.994 25.539 1.00 0.00 ATOM 99 CB LYS 31 12.622 37.482 25.393 1.00 0.00 ATOM 100 CG LYS 31 13.220 38.091 26.653 1.00 0.00 ATOM 101 CD LYS 31 13.499 39.588 26.467 1.00 0.00 ATOM 102 CE LYS 31 14.082 40.195 27.752 1.00 0.00 ATOM 103 NZ LYS 31 14.507 41.587 27.516 1.00 0.00 ATOM 104 O LYS 31 10.320 35.123 24.586 1.00 0.00 ATOM 105 C LYS 31 11.461 35.518 24.375 1.00 0.00 ATOM 106 N ALA 32 12.081 35.362 23.204 1.00 0.00 ATOM 107 CA ALA 32 11.411 34.836 22.001 1.00 0.00 ATOM 108 CB ALA 32 12.363 34.950 20.813 1.00 0.00 ATOM 109 O ALA 32 9.823 33.053 21.777 1.00 0.00 ATOM 110 C ALA 32 10.910 33.415 22.228 1.00 0.00 ATOM 111 N ILE 33 11.702 32.611 22.931 1.00 0.00 ATOM 112 CA ILE 33 11.321 31.198 23.223 1.00 0.00 ATOM 113 CB ILE 33 12.463 30.441 23.900 1.00 0.00 ATOM 114 CG1 ILE 33 13.601 30.254 22.889 1.00 0.00 ATOM 115 CG2 ILE 33 11.968 29.086 24.396 1.00 0.00 ATOM 116 CD1 ILE 33 14.887 29.709 23.480 1.00 0.00 ATOM 117 O ILE 33 9.102 30.522 23.816 1.00 0.00 ATOM 118 C ILE 33 10.085 31.209 24.102 1.00 0.00 ATOM 119 N ALA 34 10.129 31.991 25.175 1.00 0.00 ATOM 120 CA ALA 34 8.998 32.084 26.090 1.00 0.00 ATOM 121 CB ALA 34 9.363 32.942 27.271 1.00 0.00 ATOM 122 O ALA 34 6.624 32.225 25.737 1.00 0.00 ATOM 123 C ALA 34 7.740 32.591 25.371 1.00 0.00 ATOM 124 N SER 35 7.975 33.273 24.250 1.00 0.00 ATOM 125 CA SER 35 6.895 33.762 23.379 1.00 0.00 ATOM 126 CB SER 35 7.152 35.282 23.088 1.00 0.00 ATOM 127 OG SER 35 8.292 35.432 22.256 1.00 0.00 ATOM 128 O SER 35 5.654 33.092 21.439 1.00 0.00 ATOM 129 C SER 35 6.611 32.864 22.179 1.00 0.00 ATOM 130 N GLY 36 7.443 31.845 21.990 1.00 0.00 ATOM 131 CA GLY 36 7.271 30.878 20.838 1.00 0.00 ATOM 132 O GLY 36 7.286 30.814 18.429 1.00 0.00 ATOM 133 C GLY 36 7.677 31.391 19.445 1.00 0.00 ATOM 134 N THR 37 8.457 32.468 19.407 1.00 0.00 ATOM 135 CA THR 37 8.902 33.034 18.140 1.00 0.00 ATOM 136 CB THR 37 8.041 34.536 18.256 1.00 0.00 ATOM 137 CG2 THR 37 6.562 34.343 18.595 1.00 0.00 ATOM 138 OG1 THR 37 8.535 35.209 19.425 1.00 0.00 ATOM 139 O THR 37 10.621 32.847 16.477 1.00 0.00 ATOM 140 C THR 37 10.137 32.395 17.516 1.00 0.00 ATOM 141 N VAL 38 10.646 31.342 18.149 1.00 0.00 ATOM 142 CA VAL 38 11.847 30.632 17.637 1.00 0.00 ATOM 143 CB VAL 38 13.001 30.637 18.656 1.00 0.00 ATOM 144 CG1 VAL 38 12.557 30.176 20.027 1.00 0.00 ATOM 145 CG2 VAL 38 14.124 29.765 18.140 1.00 0.00 ATOM 146 O VAL 38 10.931 28.515 18.307 1.00 0.00 ATOM 147 C VAL 38 11.471 29.168 17.413 1.00 0.00 ATOM 148 N GLN 39 11.760 28.654 16.221 1.00 0.00 ATOM 149 CA GLN 39 11.449 27.267 15.900 1.00 0.00 ATOM 150 CB GLN 39 11.885 26.891 14.482 1.00 0.00 ATOM 151 CG GLN 39 11.770 25.368 14.241 1.00 0.00 ATOM 152 CD GLN 39 12.138 24.932 12.839 1.00 0.00 ATOM 153 OE1 GLN 39 12.520 25.746 11.993 1.00 0.00 ATOM 154 NE2 GLN 39 12.011 23.633 12.582 1.00 0.00 ATOM 155 O GLN 39 13.364 26.608 17.198 1.00 0.00 ATOM 156 C GLN 39 12.243 26.302 16.788 1.00 0.00 ATOM 157 N ARG 40 11.642 25.118 17.109 1.00 0.00 ATOM 158 CA ARG 40 12.332 24.119 17.917 1.00 0.00 ATOM 159 CB ARG 40 11.361 23.243 18.722 1.00 0.00 ATOM 160 CG ARG 40 10.692 23.956 19.875 1.00 0.00 ATOM 161 CD ARG 40 9.945 22.983 20.781 1.00 0.00 ATOM 162 NE ARG 40 10.846 21.972 21.331 1.00 0.00 ATOM 163 CZ ARG 40 10.518 21.116 22.295 1.00 0.00 ATOM 164 NH1 ARG 40 9.304 21.145 22.831 1.00 0.00 ATOM 165 NH2 ARG 40 11.406 20.231 22.721 1.00 0.00 ATOM 166 O ARG 40 12.549 23.045 15.818 1.00 0.00 ATOM 167 C ARG 40 13.001 23.143 16.964 1.00 0.00 ATOM 168 N ALA 41 14.019 22.418 17.422 1.00 0.00 ATOM 169 CA ALA 41 14.586 21.313 16.660 1.00 0.00 ATOM 170 CB ALA 41 15.689 20.796 17.984 1.00 0.00 ATOM 171 O ALA 41 13.635 19.653 15.212 1.00 0.00 ATOM 172 C ALA 41 13.551 20.258 16.282 1.00 0.00 ATOM 173 N ASP 42 12.576 20.041 17.158 1.00 0.00 ATOM 174 CA ASP 42 11.544 19.068 16.897 1.00 0.00 ATOM 175 CB ASP 42 10.829 18.628 18.191 1.00 0.00 ATOM 176 CG ASP 42 9.982 19.753 18.765 1.00 0.00 ATOM 177 OD1 ASP 42 9.856 20.845 18.266 1.00 0.00 ATOM 178 OD2 ASP 42 9.383 19.420 19.863 1.00 0.00 ATOM 179 O ASP 42 9.516 18.765 15.637 1.00 0.00 ATOM 180 C ASP 42 10.435 19.521 15.951 1.00 0.00 ATOM 181 N GLY 43 10.540 20.708 15.475 1.00 0.00 ATOM 182 CA GLY 43 9.570 21.212 14.547 1.00 0.00 ATOM 183 O GLY 43 7.650 22.645 14.459 1.00 0.00 ATOM 184 C GLY 43 8.428 22.031 15.173 1.00 0.00 ATOM 185 N SER 44 8.354 22.017 16.486 1.00 0.00 ATOM 186 CA SER 44 7.361 22.821 17.174 1.00 0.00 ATOM 187 CB SER 44 7.108 22.291 18.568 1.00 0.00 ATOM 188 OG SER 44 6.170 23.096 19.241 1.00 0.00 ATOM 189 O SER 44 9.123 24.416 17.226 1.00 0.00 ATOM 190 C SER 44 7.930 24.182 17.419 1.00 0.00 ATOM 191 N ILE 45 7.076 25.105 17.850 1.00 0.00 ATOM 192 CA ILE 45 7.512 26.468 18.127 1.00 0.00 ATOM 193 CB ILE 45 7.625 27.249 16.676 1.00 0.00 ATOM 194 CG1 ILE 45 8.340 28.574 16.853 1.00 0.00 ATOM 195 CG2 ILE 45 6.289 27.421 16.034 1.00 0.00 ATOM 196 CD1 ILE 45 8.614 29.306 15.539 1.00 0.00 ATOM 197 O ILE 45 7.524 28.082 19.908 1.00 0.00 ATOM 198 C ILE 45 7.331 26.910 19.581 1.00 0.00 ATOM 199 N GLN 46 6.963 25.972 20.447 1.00 0.00 ATOM 200 CA GLN 46 6.766 26.281 21.858 1.00 0.00 ATOM 201 CB GLN 46 5.806 25.234 22.475 1.00 0.00 ATOM 202 CG GLN 46 6.351 23.837 22.446 1.00 0.00 ATOM 203 CD GLN 46 5.291 22.810 22.695 1.00 0.00 ATOM 204 OE1 GLN 46 4.500 22.515 21.740 1.00 0.00 ATOM 205 NE2 GLN 46 5.197 22.307 23.863 1.00 0.00 ATOM 206 O GLN 46 8.152 27.202 23.574 1.00 0.00 ATOM 207 C GLN 46 8.052 26.406 22.637 1.00 0.00 ATOM 208 N ASN 47 9.062 25.624 22.256 1.00 0.00 ATOM 209 CA ASN 47 10.166 25.417 23.179 1.00 0.00 ATOM 210 CB ASN 47 10.006 23.963 23.830 1.00 0.00 ATOM 211 CG ASN 47 8.810 23.822 24.771 1.00 0.00 ATOM 212 ND2 ASN 47 8.277 24.939 25.236 1.00 0.00 ATOM 213 OD1 ASN 47 8.374 22.708 25.066 1.00 0.00 ATOM 214 O ASN 47 12.433 26.067 23.355 1.00 0.00 ATOM 215 C ASN 47 11.464 25.930 22.631 1.00 0.00 ATOM 216 N GLN 48 11.629 25.503 25.345 1.00 0.00 ATOM 217 CA GLN 48 12.764 25.343 26.273 1.00 0.00 ATOM 218 CB GLN 48 13.706 24.310 25.708 1.00 0.00 ATOM 219 CG GLN 48 15.044 24.256 26.438 1.00 0.00 ATOM 220 CD GLN 48 14.885 23.819 27.878 1.00 0.00 ATOM 221 OE1 GLN 48 15.468 24.407 28.794 1.00 0.00 ATOM 222 NE2 GLN 48 14.102 22.778 28.084 1.00 0.00 ATOM 223 O GLN 48 13.869 27.227 25.282 1.00 0.00 ATOM 224 C GLN 48 13.649 26.584 26.309 1.00 0.00 ATOM 225 N SER 49 14.157 26.917 27.491 1.00 0.00 ATOM 226 CA SER 49 15.027 28.093 27.646 1.00 0.00 ATOM 227 CB SER 49 14.962 28.601 29.083 1.00 0.00 ATOM 228 OG SER 49 15.300 27.579 30.002 1.00 0.00 ATOM 229 O SER 49 16.902 26.572 27.558 1.00 0.00 ATOM 230 C SER 49 16.499 27.716 27.345 1.00 0.00 ATOM 231 N LEU 50 17.290 28.686 26.899 1.00 0.00 ATOM 232 CA LEU 50 18.704 28.447 26.632 1.00 0.00 ATOM 233 CB LEU 50 19.035 28.661 25.143 1.00 0.00 ATOM 234 CG LEU 50 18.191 27.821 24.175 1.00 0.00 ATOM 235 CD1 LEU 50 18.645 28.127 22.754 1.00 0.00 ATOM 236 CD2 LEU 50 18.343 26.326 24.430 1.00 0.00 ATOM 237 O LEU 50 19.240 30.537 27.705 1.00 0.00 ATOM 238 C LEU 50 19.586 29.369 27.486 1.00 0.00 ATOM 239 N HIS 51 20.722 28.847 27.907 1.00 0.00 ATOM 240 CA HIS 51 21.735 29.640 28.636 1.00 0.00 ATOM 241 CB HIS 51 22.539 28.834 29.639 1.00 0.00 ATOM 242 CG HIS 51 21.641 28.279 30.731 1.00 0.00 ATOM 243 CD2 HIS 51 21.563 28.715 31.979 1.00 0.00 ATOM 244 ND1 HIS 51 20.784 27.276 30.567 1.00 0.00 ATOM 245 CE1 HIS 51 20.184 27.080 31.729 1.00 0.00 ATOM 246 NE2 HIS 51 20.651 27.974 32.597 1.00 0.00 ATOM 247 O HIS 51 22.795 31.463 27.506 1.00 0.00 ATOM 248 C HIS 51 22.687 30.240 27.621 1.00 0.00 ATOM 249 N GLU 52 23.381 29.382 26.881 1.00 0.00 ATOM 250 CA GLU 52 24.324 29.847 25.871 1.00 0.00 ATOM 251 CB GLU 52 25.711 30.214 26.477 1.00 0.00 ATOM 252 CG GLU 52 26.316 29.087 27.323 1.00 0.00 ATOM 253 CD GLU 52 27.379 29.567 28.299 1.00 0.00 ATOM 254 OE1 GLU 52 28.389 28.870 28.490 1.00 0.00 ATOM 255 OE2 GLU 52 27.204 30.609 28.974 1.00 0.00 ATOM 256 O GLU 52 23.613 27.876 24.701 1.00 0.00 ATOM 257 C GLU 52 24.097 29.005 24.619 1.00 0.00 ATOM 258 N ALA 53 24.445 29.558 23.461 1.00 0.00 ATOM 259 CA ALA 53 24.274 28.849 22.220 1.00 0.00 ATOM 260 CB ALA 53 22.836 28.919 21.768 1.00 0.00 ATOM 261 O ALA 53 25.583 30.593 21.234 1.00 0.00 ATOM 262 C ALA 53 25.151 29.444 21.136 1.00 0.00 ATOM 263 N LEU 54 25.416 28.661 20.095 1.00 0.00 ATOM 264 CA LEU 54 26.247 29.127 18.990 1.00 0.00 ATOM 265 CB LEU 54 27.375 28.155 18.638 1.00 0.00 ATOM 266 CG LEU 54 28.404 27.903 19.758 1.00 0.00 ATOM 267 CD1 LEU 54 29.464 26.894 19.331 1.00 0.00 ATOM 268 CD2 LEU 54 29.167 29.175 20.056 1.00 0.00 ATOM 269 O LEU 54 24.176 28.882 17.787 1.00 0.00 ATOM 270 C LEU 54 25.300 29.385 17.807 1.00 0.00 ATOM 271 N ILE 55 25.758 30.167 16.835 1.00 0.00 ATOM 272 CA ILE 55 24.940 30.478 15.667 1.00 0.00 ATOM 273 CB ILE 55 24.282 31.867 15.833 1.00 0.00 ATOM 274 CG1 ILE 55 23.288 32.125 14.697 1.00 0.00 ATOM 275 CG2 ILE 55 25.350 32.977 15.996 1.00 0.00 ATOM 276 CD1 ILE 55 22.370 33.329 14.883 1.00 0.00 ATOM 277 O ILE 55 26.959 30.792 14.410 1.00 0.00 ATOM 278 C ILE 55 25.797 30.392 14.405 1.00 0.00 ATOM 279 N THR 56 25.173 29.837 13.367 1.00 0.00 ATOM 280 CA THR 56 25.781 29.784 12.011 1.00 0.00 ATOM 281 CB THR 56 25.773 28.370 11.441 1.00 0.00 ATOM 282 CG2 THR 56 26.586 28.321 10.148 1.00 0.00 ATOM 283 OG1 THR 56 26.347 27.487 12.388 1.00 0.00 ATOM 284 O THR 56 23.820 30.377 10.793 1.00 0.00 ATOM 285 C THR 56 24.977 30.673 11.047 1.00 0.00 ATOM 286 N ARG 57 25.695 31.554 10.351 1.00 0.00 ATOM 287 CA ARG 57 25.080 32.583 9.511 1.00 0.00 ATOM 288 CB ARG 57 26.020 33.546 8.920 1.00 0.00 ATOM 289 CG ARG 57 25.312 34.568 8.010 1.00 0.00 ATOM 290 CD ARG 57 26.311 35.322 7.123 1.00 0.00 ATOM 291 NE ARG 57 27.072 34.390 6.261 1.00 0.00 ATOM 292 CZ ARG 57 28.253 34.648 5.708 1.00 0.00 ATOM 293 NH1 ARG 57 28.853 35.825 5.888 1.00 0.00 ATOM 294 NH2 ARG 57 28.847 33.705 4.969 1.00 0.00 ATOM 295 O ARG 57 23.207 32.002 8.228 1.00 0.00 ATOM 296 C ARG 57 24.420 31.927 8.303 1.00 0.00 ATOM 297 N ASP 58 25.165 31.011 7.694 1.00 0.00 ATOM 298 CA ASP 58 24.681 30.310 6.496 1.00 0.00 ATOM 299 CB ASP 58 25.830 29.657 5.736 1.00 0.00 ATOM 300 CG ASP 58 26.791 30.711 5.165 1.00 0.00 ATOM 301 OD1 ASP 58 26.377 31.877 4.983 1.00 0.00 ATOM 302 OD2 ASP 58 27.969 30.333 5.026 1.00 0.00 ATOM 303 O ASP 58 22.498 29.339 6.269 1.00 0.00 ATOM 304 C ASP 58 23.578 29.321 6.860 1.00 0.00 ATOM 305 N ARG 59 23.837 28.461 7.844 1.00 0.00 ATOM 306 CA ARG 59 22.841 27.493 8.272 1.00 0.00 ATOM 307 CB ARG 59 23.436 26.504 9.284 1.00 0.00 ATOM 308 CG ARG 59 24.408 25.603 8.531 1.00 0.00 ATOM 309 CD ARG 59 24.974 24.531 9.440 1.00 0.00 ATOM 310 NE ARG 59 26.010 25.038 10.340 1.00 0.00 ATOM 311 CZ ARG 59 27.291 25.049 9.975 1.00 0.00 ATOM 312 NH1 ARG 59 27.674 24.619 8.779 1.00 0.00 ATOM 313 NH2 ARG 59 28.233 25.402 10.844 1.00 0.00 ATOM 314 O ARG 59 20.554 27.482 9.000 1.00 0.00 ATOM 315 C ARG 59 21.599 28.128 8.886 1.00 0.00 ATOM 316 N LYS 60 21.711 29.391 9.281 1.00 0.00 ATOM 317 CA LYS 60 20.560 30.128 9.898 1.00 0.00 ATOM 318 CB LYS 60 19.555 30.513 8.804 1.00 0.00 ATOM 319 CG LYS 60 20.186 31.351 7.711 1.00 0.00 ATOM 320 CD LYS 60 19.177 31.800 6.675 1.00 0.00 ATOM 321 CE LYS 60 19.818 32.763 5.698 1.00 0.00 ATOM 322 NZ LYS 60 20.779 32.083 4.781 1.00 0.00 ATOM 323 O LYS 60 18.713 29.378 11.233 1.00 0.00 ATOM 324 C LYS 60 19.928 29.337 11.040 1.00 0.00 ATOM 325 N GLN 61 20.755 28.617 11.792 1.00 0.00 ATOM 326 CA GLN 61 20.258 27.817 12.921 1.00 0.00 ATOM 327 CB GLN 61 20.317 26.340 12.611 1.00 0.00 ATOM 328 CG GLN 61 19.267 25.908 11.586 1.00 0.00 ATOM 329 CD GLN 61 19.295 24.391 11.482 1.00 0.00 ATOM 330 OE1 GLN 61 20.317 23.740 11.683 1.00 0.00 ATOM 331 NE2 GLN 61 18.178 23.842 11.104 1.00 0.00 ATOM 332 O GLN 61 22.310 28.449 14.011 1.00 0.00 ATOM 333 C GLN 61 21.126 28.108 14.150 1.00 0.00 ATOM 334 N VAL 62 20.511 27.982 15.292 1.00 0.00 ATOM 335 CA VAL 62 21.256 28.185 16.556 1.00 0.00 ATOM 336 CB VAL 62 20.488 29.070 17.550 1.00 0.00 ATOM 337 CG1 VAL 62 21.157 29.095 18.922 1.00 0.00 ATOM 338 CG2 VAL 62 20.365 30.517 17.066 1.00 0.00 ATOM 339 O VAL 62 20.456 26.104 17.441 1.00 0.00 ATOM 340 C VAL 62 21.428 26.834 17.242 1.00 0.00 ATOM 341 N PHE 63 22.663 26.504 17.604 1.00 0.00 ATOM 342 CA PHE 63 22.933 25.255 18.258 1.00 0.00 ATOM 343 CB PHE 63 24.160 24.659 17.580 1.00 0.00 ATOM 344 CG PHE 63 23.844 24.221 16.152 1.00 0.00 ATOM 345 CD1 PHE 63 23.947 25.155 15.135 1.00 0.00 ATOM 346 CD2 PHE 63 23.482 22.908 15.887 1.00 0.00 ATOM 347 CE1 PHE 63 23.697 24.792 13.820 1.00 0.00 ATOM 348 CE2 PHE 63 23.244 22.540 14.581 1.00 0.00 ATOM 349 CZ PHE 63 23.342 23.474 13.584 1.00 0.00 ATOM 350 O PHE 63 24.062 26.256 20.137 1.00 0.00 ATOM 351 C PHE 63 23.144 25.528 19.758 1.00 0.00 ATOM 352 N ARG 64 22.288 24.950 20.597 1.00 0.00 ATOM 353 CA ARG 64 22.394 25.146 22.038 1.00 0.00 ATOM 354 CB ARG 64 21.168 24.589 22.758 1.00 0.00 ATOM 355 CG ARG 64 20.986 23.080 22.684 1.00 0.00 ATOM 356 CD ARG 64 19.716 22.654 23.425 1.00 0.00 ATOM 357 NE ARG 64 19.581 21.197 23.412 1.00 0.00 ATOM 358 CZ ARG 64 20.191 20.340 24.235 1.00 0.00 ATOM 359 NH1 ARG 64 21.040 20.736 25.178 1.00 0.00 ATOM 360 NH2 ARG 64 19.932 19.045 24.141 1.00 0.00 ATOM 361 O ARG 64 24.133 23.494 22.120 1.00 0.00 ATOM 362 C ARG 64 23.638 24.498 22.636 1.00 0.00 ATOM 363 N ILE 65 24.142 25.071 23.726 1.00 0.00 ATOM 364 CA ILE 65 25.340 24.531 24.393 1.00 0.00 ATOM 365 CB ILE 65 26.336 25.704 24.665 1.00 0.00 ATOM 366 CG1 ILE 65 26.589 26.415 23.327 1.00 0.00 ATOM 367 CG2 ILE 65 27.596 25.150 25.314 1.00 0.00 ATOM 368 CD1 ILE 65 27.668 27.501 23.301 1.00 0.00 ATOM 369 O ILE 65 24.346 24.754 26.566 1.00 0.00 ATOM 370 C ILE 65 24.883 24.004 25.751 1.00 0.00 ATOM 371 N GLU 66 25.099 22.715 25.991 1.00 0.00 ATOM 372 CA GLU 66 24.706 22.106 27.256 1.00 0.00 ATOM 373 CB GLU 66 24.017 20.810 26.868 1.00 0.00 ATOM 374 CG GLU 66 23.616 19.942 28.067 1.00 0.00 ATOM 375 CD GLU 66 23.180 18.612 27.467 1.00 0.00 ATOM 376 OE1 GLU 66 23.891 17.624 27.675 1.00 0.00 ATOM 377 OE2 GLU 66 22.127 18.651 26.778 1.00 0.00 ATOM 378 O GLU 66 26.890 21.104 27.637 1.00 0.00 ATOM 379 C GLU 66 25.994 21.808 28.103 1.00 0.00 ATOM 380 N ASP 67 26.058 22.344 29.318 1.00 0.00 ATOM 381 CA ASP 67 27.213 22.123 30.182 1.00 0.00 ATOM 382 CB ASP 67 26.419 21.060 31.327 1.00 0.00 ATOM 383 CG ASP 67 26.552 19.671 30.745 1.00 0.00 ATOM 384 OD1 ASP 67 27.496 19.403 29.938 1.00 0.00 ATOM 385 OD2 ASP 67 25.675 18.869 31.112 1.00 0.00 ATOM 386 O ASP 67 29.446 21.727 29.385 1.00 0.00 ATOM 387 C ASP 67 28.509 22.521 29.468 1.00 0.00 ATOM 388 N SER 68 28.556 23.749 28.960 1.00 0.00 ATOM 389 CA SER 68 29.742 24.233 28.263 1.00 0.00 ATOM 390 CB SER 68 30.866 24.456 29.265 1.00 0.00 ATOM 391 OG SER 68 31.451 23.235 29.674 1.00 0.00 ATOM 392 O SER 68 31.145 23.700 26.345 1.00 0.00 ATOM 393 C SER 68 30.132 23.407 26.981 1.00 0.00 ATOM 394 N ILE 69 29.329 22.406 26.637 1.00 0.00 ATOM 395 CA ILE 69 29.605 21.584 25.464 1.00 0.00 ATOM 396 CB ILE 69 29.170 20.160 25.812 1.00 0.00 ATOM 397 CG1 ILE 69 30.118 19.659 26.907 1.00 0.00 ATOM 398 CG2 ILE 69 29.318 19.309 24.553 1.00 0.00 ATOM 399 CD1 ILE 69 29.824 18.248 27.387 1.00 0.00 ATOM 400 O ILE 69 27.399 21.706 24.523 1.00 0.00 ATOM 401 C ILE 69 28.589 21.965 24.382 1.00 0.00 ATOM 402 N PRO 70 29.071 22.607 23.311 1.00 0.00 ATOM 403 CA PRO 70 28.189 22.975 22.196 1.00 0.00 ATOM 404 CB PRO 70 29.166 23.548 21.176 1.00 0.00 ATOM 405 CG PRO 70 30.200 24.214 22.052 1.00 0.00 ATOM 406 CD PRO 70 30.434 23.153 23.105 1.00 0.00 ATOM 407 O PRO 70 28.139 20.717 21.384 1.00 0.00 ATOM 408 C PRO 70 27.523 21.773 21.533 1.00 0.00 ATOM 409 N VAL 71 26.265 21.937 21.134 1.00 0.00 ATOM 410 CA VAL 71 25.522 20.849 20.480 1.00 0.00 ATOM 411 CB VAL 71 24.206 20.510 21.238 1.00 0.00 ATOM 412 CG1 VAL 71 23.500 19.270 20.701 1.00 0.00 ATOM 413 CG2 VAL 71 24.413 20.421 22.746 1.00 0.00 ATOM 414 O VAL 71 24.497 21.928 18.597 1.00 0.00 ATOM 415 C VAL 71 25.394 21.185 18.998 1.00 0.00 ATOM 416 N LEU 72 26.290 20.635 18.184 1.00 0.00 ATOM 417 CA LEU 72 26.260 20.884 16.752 1.00 0.00 ATOM 418 CB LEU 72 27.706 21.148 16.223 1.00 0.00 ATOM 419 CG LEU 72 28.536 22.197 16.962 1.00 0.00 ATOM 420 CD1 LEU 72 29.991 22.107 16.534 1.00 0.00 ATOM 421 CD2 LEU 72 27.971 23.576 16.671 1.00 0.00 ATOM 422 O LEU 72 26.005 19.041 15.233 1.00 0.00 ATOM 423 C LEU 72 25.460 19.789 16.045 1.00 0.00 ATOM 424 N LEU 73 24.172 19.700 16.356 1.00 0.00 ATOM 425 CA LEU 73 23.313 18.695 15.739 1.00 0.00 ATOM 426 CB LEU 73 22.714 17.734 16.756 1.00 0.00 ATOM 427 CG LEU 73 23.768 16.937 17.510 1.00 0.00 ATOM 428 CD1 LEU 73 23.102 16.101 18.606 1.00 0.00 ATOM 429 CD2 LEU 73 24.523 16.012 16.564 1.00 0.00 ATOM 430 O LEU 73 21.445 20.144 15.718 1.00 0.00 ATOM 431 C LEU 73 22.158 19.396 15.050 1.00 0.00 ATOM 432 N PRO 74 22.080 19.307 13.714 1.00 0.00 ATOM 433 CA PRO 74 21.017 19.968 12.946 1.00 0.00 ATOM 434 CB PRO 74 21.366 19.573 11.489 1.00 0.00 ATOM 435 CG PRO 74 22.826 19.314 11.509 1.00 0.00 ATOM 436 CD PRO 74 23.169 18.810 12.880 1.00 0.00 ATOM 437 O PRO 74 18.698 20.361 13.333 1.00 0.00 ATOM 438 C PRO 74 19.623 19.581 13.452 1.00 0.00 ATOM 439 N GLU 75 19.524 18.411 14.078 1.00 0.00 ATOM 440 CA GLU 75 18.272 17.897 14.659 1.00 0.00 ATOM 441 CB GLU 75 18.380 16.379 14.843 1.00 0.00 ATOM 442 CG GLU 75 18.535 15.569 13.542 1.00 0.00 ATOM 443 CD GLU 75 19.924 15.661 12.913 1.00 0.00 ATOM 444 OE1 GLU 75 20.874 16.112 13.584 1.00 0.00 ATOM 445 OE2 GLU 75 20.070 15.254 11.739 1.00 0.00 ATOM 446 O GLU 75 16.749 18.861 16.253 1.00 0.00 ATOM 447 C GLU 75 17.913 18.612 15.985 1.00 0.00 ATOM 448 N GLU 76 18.944 19.085 16.688 1.00 0.00 ATOM 449 CA GLU 76 18.797 19.882 17.926 1.00 0.00 ATOM 450 CB GLU 76 19.909 19.548 18.920 1.00 0.00 ATOM 451 CG GLU 76 19.861 18.099 19.388 1.00 0.00 ATOM 452 CD GLU 76 18.563 17.827 20.132 1.00 0.00 ATOM 453 OE1 GLU 76 18.372 18.500 21.166 1.00 0.00 ATOM 454 OE2 GLU 76 17.761 16.982 19.685 1.00 0.00 ATOM 455 O GLU 76 18.388 22.176 18.499 1.00 0.00 ATOM 456 C GLU 76 18.838 21.385 17.669 1.00 0.00 ATOM 457 N ALA 77 19.376 21.776 16.518 1.00 0.00 ATOM 458 CA ALA 77 19.470 23.213 16.154 1.00 0.00 ATOM 459 CB ALA 77 20.022 23.369 14.755 1.00 0.00 ATOM 460 O ALA 77 17.126 23.123 15.716 1.00 0.00 ATOM 461 C ALA 77 18.089 23.812 16.054 1.00 0.00 ATOM 462 N ILE 78 17.985 25.105 16.346 1.00 0.00 ATOM 463 CA ILE 78 16.701 25.792 16.281 1.00 0.00 ATOM 464 CB ILE 78 16.213 26.162 17.695 1.00 0.00 ATOM 465 CG1 ILE 78 17.183 27.092 18.445 1.00 0.00 ATOM 466 CG2 ILE 78 15.829 24.876 18.450 1.00 0.00 ATOM 467 CD1 ILE 78 16.575 27.749 19.698 1.00 0.00 ATOM 468 O ILE 78 17.763 27.678 15.335 1.00 0.00 ATOM 469 C ILE 78 16.824 26.904 15.261 1.00 0.00 ATOM 470 N ALA 79 15.895 26.956 14.241 1.00 0.00 ATOM 471 CA ALA 79 16.009 27.910 13.143 1.00 0.00 ATOM 472 CB ALA 79 15.024 27.552 12.048 1.00 0.00 ATOM 473 O ALA 79 15.201 29.538 14.707 1.00 0.00 ATOM 474 C ALA 79 15.874 29.323 13.699 1.00 0.00 ATOM 475 N THR 80 16.515 30.284 13.042 1.00 0.00 ATOM 476 CA THR 80 16.457 31.707 13.485 1.00 0.00 ATOM 477 CB THR 80 17.813 32.404 13.369 1.00 0.00 ATOM 478 CG2 THR 80 18.860 31.594 14.116 1.00 0.00 ATOM 479 OG1 THR 80 18.167 32.590 12.001 1.00 0.00 ATOM 480 O THR 80 15.350 33.787 12.977 1.00 0.00 ATOM 481 C THR 80 15.574 32.629 12.623 1.00 0.00 ATOM 482 N ILE 81 15.081 32.109 11.503 1.00 0.00 ATOM 483 CA ILE 81 14.230 32.893 10.616 1.00 0.00 ATOM 484 CB ILE 81 13.901 32.282 9.266 1.00 0.00 ATOM 485 CG1 ILE 81 13.108 30.972 9.381 1.00 0.00 ATOM 486 CG2 ILE 81 15.200 32.089 8.485 1.00 0.00 ATOM 487 CD1 ILE 81 11.593 31.134 9.189 1.00 0.00 ATOM 488 O ILE 81 12.488 34.442 11.255 1.00 0.00 ATOM 489 C ILE 81 12.926 33.294 11.324 1.00 0.00 ATOM 490 N GLN 82 12.371 32.358 12.073 1.00 0.00 ATOM 491 CA GLN 82 11.201 32.630 12.872 1.00 0.00 ATOM 492 CB GLN 82 10.728 31.388 13.604 1.00 0.00 ATOM 493 CG GLN 82 9.896 30.451 12.709 1.00 0.00 ATOM 494 CD GLN 82 8.654 31.154 12.184 1.00 0.00 ATOM 495 OE1 GLN 82 7.888 31.741 12.954 1.00 0.00 ATOM 496 NE2 GLN 82 8.436 31.083 10.864 1.00 0.00 ATOM 497 O GLN 82 10.762 34.615 14.134 1.00 0.00 ATOM 498 C GLN 82 11.520 33.684 13.934 1.00 0.00 ATOM 499 N ILE 83 12.682 33.585 14.566 1.00 0.00 ATOM 500 CA ILE 83 13.126 34.585 15.528 1.00 0.00 ATOM 501 CB ILE 83 14.498 34.236 16.091 1.00 0.00 ATOM 502 CG1 ILE 83 14.407 32.889 16.810 1.00 0.00 ATOM 503 CG2 ILE 83 14.974 35.335 17.052 1.00 0.00 ATOM 504 CD1 ILE 83 15.744 32.298 17.191 1.00 0.00 ATOM 505 O ILE 83 12.560 36.894 15.288 1.00 0.00 ATOM 506 C ILE 83 13.183 35.939 14.831 1.00 0.00 ATOM 507 N ALA 84 13.911 35.996 13.717 1.00 0.00 ATOM 508 CA ALA 84 14.125 37.247 12.978 1.00 0.00 ATOM 509 CB ALA 84 15.126 36.956 11.828 1.00 0.00 ATOM 510 O ALA 84 12.769 39.115 12.335 1.00 0.00 ATOM 511 C ALA 84 12.848 37.875 12.485 1.00 0.00 ATOM 512 N ASN 85 11.844 37.050 12.236 1.00 0.00 ATOM 513 CA ASN 85 10.567 37.546 11.756 1.00 0.00 ATOM 514 CB ASN 85 10.045 36.643 10.608 1.00 0.00 ATOM 515 CG ASN 85 10.941 36.636 9.386 1.00 0.00 ATOM 516 ND2 ASN 85 11.398 35.451 8.993 1.00 0.00 ATOM 517 OD1 ASN 85 11.218 37.682 8.797 1.00 0.00 ATOM 518 O ASN 85 8.408 38.140 12.570 1.00 0.00 ATOM 519 C ASN 85 9.534 37.751 12.852 1.00 0.00 ATOM 520 N PHE 86 9.934 37.541 14.101 1.00 0.00 ATOM 521 CA PHE 86 9.096 37.914 15.234 1.00 0.00 ATOM 522 CB PHE 86 8.394 36.863 15.943 1.00 0.00 ATOM 523 CG PHE 86 7.298 36.238 15.111 1.00 0.00 ATOM 524 CD1 PHE 86 6.348 37.035 14.471 1.00 0.00 ATOM 525 CD2 PHE 86 7.207 34.853 14.976 1.00 0.00 ATOM 526 CE1 PHE 86 5.322 36.462 13.708 1.00 0.00 ATOM 527 CE2 PHE 86 6.189 34.270 14.220 1.00 0.00 ATOM 528 CZ PHE 86 5.242 35.077 13.584 1.00 0.00 ATOM 529 O PHE 86 10.969 39.352 15.598 1.00 0.00 ATOM 530 C PHE 86 9.852 38.991 16.036 1.00 0.00 TER END