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 4 Tue Aug 19 17:02:19 2008 MODEL 4 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 30.700 29.550 12.574 1.00 0.00 ATOM 2 CA LEU 18 29.927 29.443 13.848 1.00 0.00 ATOM 3 CB LEU 18 30.053 28.033 14.429 1.00 0.00 ATOM 4 CG LEU 18 29.271 27.746 15.713 1.00 0.00 ATOM 5 CD1 LEU 18 27.778 27.821 15.434 1.00 0.00 ATOM 6 CD2 LEU 18 29.642 26.373 16.256 1.00 0.00 ATOM 7 O LEU 18 31.637 30.561 15.108 1.00 0.00 ATOM 8 C LEU 18 30.437 30.492 14.835 1.00 0.00 ATOM 9 N SER 19 29.532 31.300 15.362 1.00 0.00 ATOM 10 CA SER 19 29.877 32.361 16.325 1.00 0.00 ATOM 11 CB SER 19 29.483 33.737 15.785 1.00 0.00 ATOM 12 OG SER 19 29.973 34.732 16.693 1.00 0.00 ATOM 13 O SER 19 27.935 31.701 17.570 1.00 0.00 ATOM 14 C SER 19 29.069 32.179 17.606 1.00 0.00 ATOM 15 N LEU 20 29.654 32.563 18.736 1.00 0.00 ATOM 16 CA LEU 20 28.977 32.435 20.009 1.00 0.00 ATOM 17 CB LEU 20 30.003 32.408 21.150 1.00 0.00 ATOM 18 CG LEU 20 29.338 32.361 22.526 1.00 0.00 ATOM 19 CD1 LEU 20 28.564 31.073 22.802 1.00 0.00 ATOM 20 CD2 LEU 20 30.440 32.625 23.543 1.00 0.00 ATOM 21 O LEU 20 28.350 34.748 19.891 1.00 0.00 ATOM 22 C LEU 20 28.002 33.599 20.162 1.00 0.00 ATOM 23 N LEU 21 26.782 33.298 20.596 1.00 0.00 ATOM 24 CA LEU 21 25.770 34.331 20.780 1.00 0.00 ATOM 25 CB LEU 21 24.397 33.698 21.024 1.00 0.00 ATOM 26 CG LEU 21 23.829 32.949 19.814 1.00 0.00 ATOM 27 CD1 LEU 21 22.493 32.302 20.172 1.00 0.00 ATOM 28 CD2 LEU 21 23.532 33.879 18.659 1.00 0.00 ATOM 29 O LEU 21 26.682 34.766 22.972 1.00 0.00 ATOM 30 C LEU 21 26.162 35.228 21.944 1.00 0.00 ATOM 31 N GLU 22 25.974 36.526 21.757 1.00 0.00 ATOM 32 CA GLU 22 26.211 37.519 22.827 1.00 0.00 ATOM 33 CB GLU 22 26.125 38.974 22.347 1.00 0.00 ATOM 34 CG GLU 22 27.265 39.370 21.424 1.00 0.00 ATOM 35 CD GLU 22 26.850 39.340 19.969 1.00 0.00 ATOM 36 OE1 GLU 22 26.295 38.306 19.559 1.00 0.00 ATOM 37 OE2 GLU 22 27.149 40.359 19.311 1.00 0.00 ATOM 38 O GLU 22 24.053 36.816 23.604 1.00 0.00 ATOM 39 C GLU 22 25.128 37.348 23.886 1.00 0.00 ATOM 40 N SER 23 25.410 37.800 25.104 1.00 0.00 ATOM 41 CA SER 23 24.437 37.692 26.213 1.00 0.00 ATOM 42 CB SER 23 24.920 38.362 27.469 1.00 0.00 ATOM 43 OG SER 23 25.048 39.767 27.320 1.00 0.00 ATOM 44 O SER 23 22.038 37.781 26.123 1.00 0.00 ATOM 45 C SER 23 23.105 38.329 25.833 1.00 0.00 ATOM 46 N LYS 24 23.160 39.490 25.165 1.00 0.00 ATOM 47 CA LYS 24 21.956 40.196 24.744 1.00 0.00 ATOM 48 CB LYS 24 22.312 41.515 24.078 1.00 0.00 ATOM 49 CG LYS 24 22.996 42.435 25.076 1.00 0.00 ATOM 50 CD LYS 24 23.174 43.810 24.453 1.00 0.00 ATOM 51 CE LYS 24 24.126 44.616 25.311 1.00 0.00 ATOM 52 NZ LYS 24 24.243 45.984 24.817 1.00 0.00 ATOM 53 O LYS 24 19.925 39.159 23.944 1.00 0.00 ATOM 54 C LYS 24 21.135 39.312 23.773 1.00 0.00 ATOM 55 N GLY 25 21.799 38.742 22.772 1.00 0.00 ATOM 56 CA GLY 25 21.120 37.889 21.804 1.00 0.00 ATOM 57 O GLY 25 19.337 36.322 22.147 1.00 0.00 ATOM 58 C GLY 25 20.464 36.689 22.479 1.00 0.00 ATOM 59 N LEU 26 21.171 36.081 23.426 1.00 0.00 ATOM 60 CA LEU 26 20.638 34.903 24.156 1.00 0.00 ATOM 61 CB LEU 26 21.706 34.304 25.061 1.00 0.00 ATOM 62 CG LEU 26 22.780 33.516 24.316 1.00 0.00 ATOM 63 CD1 LEU 26 23.958 33.248 25.219 1.00 0.00 ATOM 64 CD2 LEU 26 22.246 32.220 23.753 1.00 0.00 ATOM 65 O LEU 26 18.418 34.531 25.024 1.00 0.00 ATOM 66 C LEU 26 19.416 35.284 24.992 1.00 0.00 ATOM 67 N GLU 27 19.459 36.408 25.667 1.00 0.00 ATOM 68 CA GLU 27 18.324 36.877 26.481 1.00 0.00 ATOM 69 CB GLU 27 18.635 38.133 27.227 1.00 0.00 ATOM 70 CG GLU 27 17.486 38.597 28.102 1.00 0.00 ATOM 71 CD GLU 27 17.813 39.858 28.870 1.00 0.00 ATOM 72 OE1 GLU 27 18.898 39.917 29.481 1.00 0.00 ATOM 73 OE2 GLU 27 16.978 40.784 28.868 1.00 0.00 ATOM 74 O GLU 27 16.007 36.745 25.832 1.00 0.00 ATOM 75 C GLU 27 17.124 37.195 25.577 1.00 0.00 ATOM 76 N ALA 28 17.402 37.867 24.458 1.00 0.00 ATOM 77 CA ALA 28 16.377 38.132 23.428 1.00 0.00 ATOM 78 CB ALA 28 16.979 38.929 22.268 1.00 0.00 ATOM 79 O ALA 28 14.574 36.693 22.749 1.00 0.00 ATOM 80 C ALA 28 15.789 36.817 22.926 1.00 0.00 ATOM 81 N LEU 29 16.656 35.804 22.714 1.00 0.00 ATOM 82 CA LEU 29 16.208 34.495 22.243 1.00 0.00 ATOM 83 CB LEU 29 17.416 33.630 21.857 1.00 0.00 ATOM 84 CG LEU 29 17.030 32.229 21.355 1.00 0.00 ATOM 85 CD1 LEU 29 15.989 32.256 20.232 1.00 0.00 ATOM 86 CD2 LEU 29 18.287 31.481 20.940 1.00 0.00 ATOM 87 O LEU 29 14.357 33.154 22.931 1.00 0.00 ATOM 88 C LEU 29 15.355 33.794 23.268 1.00 0.00 ATOM 89 N ASN 30 15.741 33.909 24.535 1.00 0.00 ATOM 90 CA ASN 30 14.992 33.277 25.614 1.00 0.00 ATOM 91 CB ASN 30 15.596 33.392 26.931 1.00 0.00 ATOM 92 CG ASN 30 16.628 32.327 27.103 1.00 0.00 ATOM 93 ND2 ASN 30 17.839 32.683 27.497 1.00 0.00 ATOM 94 OD1 ASN 30 16.355 31.164 26.775 1.00 0.00 ATOM 95 O ASN 30 12.617 33.200 25.882 1.00 0.00 ATOM 96 C ASN 30 13.611 33.907 25.704 1.00 0.00 ATOM 97 N LYS 31 13.589 35.215 25.493 1.00 0.00 ATOM 98 CA LYS 31 12.327 35.983 25.447 1.00 0.00 ATOM 99 CB LYS 31 12.588 37.475 25.282 1.00 0.00 ATOM 100 CG LYS 31 13.171 38.107 26.536 1.00 0.00 ATOM 101 CD LYS 31 13.432 39.605 26.330 1.00 0.00 ATOM 102 CE LYS 31 14.002 40.236 27.609 1.00 0.00 ATOM 103 NZ LYS 31 14.409 41.632 27.357 1.00 0.00 ATOM 104 O LYS 31 10.321 35.073 24.499 1.00 0.00 ATOM 105 C LYS 31 11.457 35.481 24.286 1.00 0.00 ATOM 106 N ALA 32 12.083 35.317 23.119 1.00 0.00 ATOM 107 CA ALA 32 11.426 34.767 21.921 1.00 0.00 ATOM 108 CB ALA 32 12.470 34.798 20.767 1.00 0.00 ATOM 109 O ALA 32 9.816 32.996 21.748 1.00 0.00 ATOM 110 C ALA 32 10.915 33.353 22.175 1.00 0.00 ATOM 111 N ILE 33 11.715 32.548 22.868 1.00 0.00 ATOM 112 CA ILE 33 11.327 31.140 23.179 1.00 0.00 ATOM 113 CB ILE 33 12.437 30.362 23.869 1.00 0.00 ATOM 114 CG1 ILE 33 13.566 29.970 22.893 1.00 0.00 ATOM 115 CG2 ILE 33 11.896 29.141 24.595 1.00 0.00 ATOM 116 CD1 ILE 33 14.826 29.422 23.535 1.00 0.00 ATOM 117 O ILE 33 9.135 30.393 23.793 1.00 0.00 ATOM 118 C ILE 33 10.088 31.127 24.059 1.00 0.00 ATOM 119 N ALA 34 10.120 31.940 25.132 1.00 0.00 ATOM 120 CA ALA 34 8.992 32.036 26.051 1.00 0.00 ATOM 121 CB ALA 34 9.346 32.917 27.246 1.00 0.00 ATOM 122 O ALA 34 6.629 32.057 25.623 1.00 0.00 ATOM 123 C ALA 34 7.735 32.484 25.294 1.00 0.00 ATOM 124 N SER 35 7.970 33.183 24.185 1.00 0.00 ATOM 125 CA SER 35 6.895 33.622 23.283 1.00 0.00 ATOM 126 CB SER 35 7.157 35.127 22.922 1.00 0.00 ATOM 127 OG SER 35 8.299 35.234 22.087 1.00 0.00 ATOM 128 O SER 35 5.611 32.824 21.426 1.00 0.00 ATOM 129 C SER 35 6.629 32.686 22.092 1.00 0.00 ATOM 130 N GLY 36 7.413 31.609 21.985 1.00 0.00 ATOM 131 CA GLY 36 7.316 30.609 20.903 1.00 0.00 ATOM 132 O GLY 36 7.391 30.524 18.496 1.00 0.00 ATOM 133 C GLY 36 7.727 31.122 19.514 1.00 0.00 ATOM 134 N THR 37 8.652 32.068 19.524 1.00 0.00 ATOM 135 CA THR 37 9.171 32.699 18.290 1.00 0.00 ATOM 136 CB THR 37 10.043 33.908 18.698 1.00 0.00 ATOM 137 CG2 THR 37 10.822 34.571 17.560 1.00 0.00 ATOM 138 OG1 THR 37 9.225 34.848 19.388 1.00 0.00 ATOM 139 O THR 37 9.700 31.614 16.210 1.00 0.00 ATOM 140 C THR 37 9.911 31.680 17.424 1.00 0.00 ATOM 141 N VAL 38 10.792 30.919 18.053 1.00 0.00 ATOM 142 CA VAL 38 11.501 29.848 17.342 1.00 0.00 ATOM 143 CB VAL 38 12.737 29.340 18.124 1.00 0.00 ATOM 144 CG1 VAL 38 13.393 28.203 17.362 1.00 0.00 ATOM 145 CG2 VAL 38 13.748 30.472 18.334 1.00 0.00 ATOM 146 O VAL 38 9.920 28.180 18.031 1.00 0.00 ATOM 147 C VAL 38 10.514 28.714 17.092 1.00 0.00 ATOM 148 N GLN 39 10.340 28.345 15.827 1.00 0.00 ATOM 149 CA GLN 39 9.416 27.262 15.468 1.00 0.00 ATOM 150 CB GLN 39 8.424 27.683 14.386 1.00 0.00 ATOM 151 CG GLN 39 7.453 28.785 14.805 1.00 0.00 ATOM 152 CD GLN 39 6.701 29.217 13.548 1.00 0.00 ATOM 153 OE1 GLN 39 7.057 30.139 12.828 1.00 0.00 ATOM 154 NE2 GLN 39 5.725 28.437 13.178 1.00 0.00 ATOM 155 O GLN 39 11.324 26.092 14.554 1.00 0.00 ATOM 156 C GLN 39 10.170 26.029 14.959 1.00 0.00 ATOM 157 N ARG 40 9.443 24.914 15.077 1.00 0.00 ATOM 158 CA ARG 40 9.907 23.596 14.620 1.00 0.00 ATOM 159 CB ARG 40 9.127 22.443 15.234 1.00 0.00 ATOM 160 CG ARG 40 9.340 22.301 16.738 1.00 0.00 ATOM 161 CD ARG 40 8.370 21.264 17.263 1.00 0.00 ATOM 162 NE ARG 40 8.530 21.185 18.720 1.00 0.00 ATOM 163 CZ ARG 40 9.414 20.409 19.347 1.00 0.00 ATOM 164 NH1 ARG 40 10.247 19.606 18.733 1.00 0.00 ATOM 165 NH2 ARG 40 9.496 20.408 20.649 1.00 0.00 ATOM 166 O ARG 40 9.160 24.441 12.502 1.00 0.00 ATOM 167 C ARG 40 9.735 23.534 13.106 1.00 0.00 ATOM 168 N ALA 41 10.231 22.463 12.495 1.00 0.00 ATOM 169 CA ALA 41 10.118 22.313 11.092 1.00 0.00 ATOM 170 CB ALA 41 10.517 20.608 10.937 1.00 0.00 ATOM 171 O ALA 41 8.347 22.864 9.525 1.00 0.00 ATOM 172 C ALA 41 8.628 22.375 10.619 1.00 0.00 ATOM 173 N ASP 42 7.710 21.883 11.447 1.00 0.00 ATOM 174 CA ASP 42 6.293 21.897 11.099 1.00 0.00 ATOM 175 CB ASP 42 5.504 20.665 11.644 1.00 0.00 ATOM 176 CG ASP 42 5.449 20.689 13.150 1.00 0.00 ATOM 177 OD1 ASP 42 6.059 21.468 13.833 1.00 0.00 ATOM 178 OD2 ASP 42 4.636 19.808 13.628 1.00 0.00 ATOM 179 O ASP 42 4.337 23.310 11.321 1.00 0.00 ATOM 180 C ASP 42 5.551 23.205 11.503 1.00 0.00 ATOM 181 N GLY 43 6.287 24.175 12.037 1.00 0.00 ATOM 182 CA GLY 43 5.687 25.440 12.446 1.00 0.00 ATOM 183 O GLY 43 4.606 26.471 14.325 1.00 0.00 ATOM 184 C GLY 43 5.179 25.473 13.884 1.00 0.00 ATOM 185 N SER 44 5.390 24.381 14.614 1.00 0.00 ATOM 186 CA SER 44 4.951 24.305 15.997 1.00 0.00 ATOM 187 CB SER 44 4.651 22.878 16.455 1.00 0.00 ATOM 188 OG SER 44 3.493 22.401 15.775 1.00 0.00 ATOM 189 O SER 44 7.207 24.807 16.643 1.00 0.00 ATOM 190 C SER 44 6.014 24.853 16.945 1.00 0.00 ATOM 191 N ILE 45 5.580 25.370 18.091 1.00 0.00 ATOM 192 CA ILE 45 6.508 25.920 19.072 1.00 0.00 ATOM 193 CB ILE 45 5.785 26.651 20.223 1.00 0.00 ATOM 194 CG1 ILE 45 5.038 27.878 19.678 1.00 0.00 ATOM 195 CG2 ILE 45 6.767 27.068 21.325 1.00 0.00 ATOM 196 CD1 ILE 45 4.119 28.548 20.701 1.00 0.00 ATOM 197 O ILE 45 6.823 23.702 20.053 1.00 0.00 ATOM 198 C ILE 45 7.327 24.763 19.671 1.00 0.00 ATOM 199 N GLN 46 8.625 24.999 19.717 1.00 0.00 ATOM 200 CA GLN 46 9.539 24.063 20.371 1.00 0.00 ATOM 201 CB GLN 46 10.709 23.858 19.453 1.00 0.00 ATOM 202 CG GLN 46 11.659 22.805 20.002 1.00 0.00 ATOM 203 CD GLN 46 12.579 22.399 18.871 1.00 0.00 ATOM 204 OE1 GLN 46 13.241 23.218 18.268 1.00 0.00 ATOM 205 NE2 GLN 46 12.823 21.128 18.796 1.00 0.00 ATOM 206 O GLN 46 10.115 25.896 21.799 1.00 0.00 ATOM 207 C GLN 46 9.953 24.694 21.692 1.00 0.00 ATOM 208 N ASN 47 10.149 23.821 22.664 1.00 0.00 ATOM 209 CA ASN 47 10.367 24.326 24.016 1.00 0.00 ATOM 210 CB ASN 47 9.466 23.553 25.000 1.00 0.00 ATOM 211 CG ASN 47 8.025 24.018 24.825 1.00 0.00 ATOM 212 ND2 ASN 47 7.124 23.154 24.384 1.00 0.00 ATOM 213 OD1 ASN 47 7.726 25.192 25.067 1.00 0.00 ATOM 214 O ASN 47 12.580 23.434 23.920 1.00 0.00 ATOM 215 C ASN 47 11.835 24.269 24.435 1.00 0.00 ATOM 216 N GLN 48 11.808 25.072 25.650 1.00 0.00 ATOM 217 CA GLN 48 12.927 25.040 26.610 1.00 0.00 ATOM 218 CB GLN 48 13.601 23.659 26.652 1.00 0.00 ATOM 219 CG GLN 48 12.643 22.604 27.212 1.00 0.00 ATOM 220 CD GLN 48 13.021 21.164 26.836 1.00 0.00 ATOM 221 OE1 GLN 48 13.052 20.228 27.620 1.00 0.00 ATOM 222 NE2 GLN 48 13.244 20.937 25.569 1.00 0.00 ATOM 223 O GLN 48 13.895 26.842 25.356 1.00 0.00 ATOM 224 C GLN 48 13.755 26.310 26.459 1.00 0.00 ATOM 225 N SER 49 14.305 26.795 27.568 1.00 0.00 ATOM 226 CA SER 49 15.125 28.017 27.544 1.00 0.00 ATOM 227 CB SER 49 14.951 28.848 28.831 1.00 0.00 ATOM 228 OG SER 49 15.613 28.223 29.882 1.00 0.00 ATOM 229 O SER 49 16.983 26.471 27.479 1.00 0.00 ATOM 230 C SER 49 16.605 27.629 27.295 1.00 0.00 ATOM 231 N LEU 50 17.418 28.596 26.880 1.00 0.00 ATOM 232 CA LEU 50 18.829 28.336 26.619 1.00 0.00 ATOM 233 CB LEU 50 19.182 28.485 25.128 1.00 0.00 ATOM 234 CG LEU 50 18.361 27.594 24.185 1.00 0.00 ATOM 235 CD1 LEU 50 18.835 27.839 22.759 1.00 0.00 ATOM 236 CD2 LEU 50 18.525 26.114 24.512 1.00 0.00 ATOM 237 O LEU 50 19.367 30.503 27.528 1.00 0.00 ATOM 238 C LEU 50 19.700 29.315 27.422 1.00 0.00 ATOM 239 N HIS 51 20.814 28.815 27.920 1.00 0.00 ATOM 240 CA HIS 51 21.817 29.653 28.612 1.00 0.00 ATOM 241 CB HIS 51 22.615 28.902 29.662 1.00 0.00 ATOM 242 CG HIS 51 21.706 28.385 30.763 1.00 0.00 ATOM 243 CD2 HIS 51 21.605 28.875 31.990 1.00 0.00 ATOM 244 ND1 HIS 51 20.864 27.366 30.632 1.00 0.00 ATOM 245 CE1 HIS 51 20.248 27.215 31.794 1.00 0.00 ATOM 246 NE2 HIS 51 20.693 28.153 32.628 1.00 0.00 ATOM 247 O HIS 51 22.957 31.406 27.435 1.00 0.00 ATOM 248 C HIS 51 22.811 30.192 27.589 1.00 0.00 ATOM 249 N GLU 52 23.494 29.291 26.891 1.00 0.00 ATOM 250 CA GLU 52 24.461 29.695 25.892 1.00 0.00 ATOM 251 CB GLU 52 25.870 29.956 26.503 1.00 0.00 ATOM 252 CG GLU 52 26.404 28.768 27.313 1.00 0.00 ATOM 253 CD GLU 52 27.499 29.152 28.297 1.00 0.00 ATOM 254 OE1 GLU 52 28.463 28.386 28.463 1.00 0.00 ATOM 255 OE2 GLU 52 27.393 30.184 29.002 1.00 0.00 ATOM 256 O GLU 52 23.764 27.759 24.659 1.00 0.00 ATOM 257 C GLU 52 24.214 28.904 24.611 1.00 0.00 ATOM 258 N ALA 53 24.510 29.516 23.470 1.00 0.00 ATOM 259 CA ALA 53 24.316 28.858 22.204 1.00 0.00 ATOM 260 CB ALA 53 22.839 29.028 21.863 1.00 0.00 ATOM 261 O ALA 53 25.595 30.611 21.193 1.00 0.00 ATOM 262 C ALA 53 25.192 29.450 21.115 1.00 0.00 ATOM 263 N LEU 54 25.488 28.651 20.095 1.00 0.00 ATOM 264 CA LEU 54 26.319 29.114 18.990 1.00 0.00 ATOM 265 CB LEU 54 27.462 28.158 18.633 1.00 0.00 ATOM 266 CG LEU 54 28.497 27.919 19.748 1.00 0.00 ATOM 267 CD1 LEU 54 29.571 26.928 19.317 1.00 0.00 ATOM 268 CD2 LEU 54 29.241 29.202 20.050 1.00 0.00 ATOM 269 O LEU 54 24.262 28.768 17.778 1.00 0.00 ATOM 270 C LEU 54 25.369 29.301 17.799 1.00 0.00 ATOM 271 N ILE 55 25.796 30.109 16.855 1.00 0.00 ATOM 272 CA ILE 55 24.988 30.445 15.670 1.00 0.00 ATOM 273 CB ILE 55 24.357 31.847 15.838 1.00 0.00 ATOM 274 CG1 ILE 55 23.357 32.121 14.711 1.00 0.00 ATOM 275 CG2 ILE 55 25.446 32.937 15.990 1.00 0.00 ATOM 276 CD1 ILE 55 22.464 33.343 14.901 1.00 0.00 ATOM 277 O ILE 55 27.034 30.585 14.427 1.00 0.00 ATOM 278 C ILE 55 25.840 30.298 14.411 1.00 0.00 ATOM 279 N THR 56 25.174 29.820 13.361 1.00 0.00 ATOM 280 CA THR 56 25.782 29.727 12.008 1.00 0.00 ATOM 281 CB THR 56 25.742 28.313 11.442 1.00 0.00 ATOM 282 CG2 THR 56 26.543 28.244 10.142 1.00 0.00 ATOM 283 OG1 THR 56 26.308 27.422 12.386 1.00 0.00 ATOM 284 O THR 56 23.818 30.362 10.816 1.00 0.00 ATOM 285 C THR 56 24.985 30.632 11.053 1.00 0.00 ATOM 286 N ARG 57 25.714 31.493 10.344 1.00 0.00 ATOM 287 CA ARG 57 25.111 32.534 9.509 1.00 0.00 ATOM 288 CB ARG 57 26.063 33.478 8.907 1.00 0.00 ATOM 289 CG ARG 57 25.366 34.509 7.999 1.00 0.00 ATOM 290 CD ARG 57 26.371 35.243 7.103 1.00 0.00 ATOM 291 NE ARG 57 27.111 34.298 6.238 1.00 0.00 ATOM 292 CZ ARG 57 28.292 34.533 5.677 1.00 0.00 ATOM 293 NH1 ARG 57 28.914 35.700 5.849 1.00 0.00 ATOM 294 NH2 ARG 57 28.866 33.579 4.937 1.00 0.00 ATOM 295 O ARG 57 23.236 32.040 8.189 1.00 0.00 ATOM 296 C ARG 57 24.443 31.901 8.291 1.00 0.00 ATOM 297 N ASP 58 25.150 30.942 7.705 1.00 0.00 ATOM 298 CA ASP 58 24.654 30.256 6.502 1.00 0.00 ATOM 299 CB ASP 58 25.784 29.565 5.750 1.00 0.00 ATOM 300 CG ASP 58 26.778 30.584 5.171 1.00 0.00 ATOM 301 OD1 ASP 58 26.398 31.759 4.979 1.00 0.00 ATOM 302 OD2 ASP 58 27.943 30.170 5.036 1.00 0.00 ATOM 303 O ASP 58 22.465 29.311 6.229 1.00 0.00 ATOM 304 C ASP 58 23.521 29.301 6.865 1.00 0.00 ATOM 305 N ARG 59 23.739 28.480 7.886 1.00 0.00 ATOM 306 CA ARG 59 22.726 27.531 8.318 1.00 0.00 ATOM 307 CB ARG 59 23.305 26.523 9.321 1.00 0.00 ATOM 308 CG ARG 59 24.236 25.592 8.554 1.00 0.00 ATOM 309 CD ARG 59 24.782 24.503 9.454 1.00 0.00 ATOM 310 NE ARG 59 25.848 24.976 10.336 1.00 0.00 ATOM 311 CZ ARG 59 27.122 24.946 9.951 1.00 0.00 ATOM 312 NH1 ARG 59 27.472 24.503 8.749 1.00 0.00 ATOM 313 NH2 ARG 59 28.088 25.269 10.804 1.00 0.00 ATOM 314 O ARG 59 20.401 27.698 8.887 1.00 0.00 ATOM 315 C ARG 59 21.507 28.242 8.894 1.00 0.00 ATOM 316 N LYS 60 21.708 29.458 9.392 1.00 0.00 ATOM 317 CA LYS 60 20.589 30.261 9.984 1.00 0.00 ATOM 318 CB LYS 60 19.616 30.656 8.906 1.00 0.00 ATOM 319 CG LYS 60 20.243 31.566 7.858 1.00 0.00 ATOM 320 CD LYS 60 19.227 31.990 6.807 1.00 0.00 ATOM 321 CE LYS 60 19.857 32.916 5.776 1.00 0.00 ATOM 322 NZ LYS 60 18.875 33.351 4.741 1.00 0.00 ATOM 323 O LYS 60 18.737 29.730 11.426 1.00 0.00 ATOM 324 C LYS 60 19.926 29.541 11.167 1.00 0.00 ATOM 325 N GLN 61 20.698 28.724 11.877 1.00 0.00 ATOM 326 CA GLN 61 20.170 27.993 13.023 1.00 0.00 ATOM 327 CB GLN 61 20.090 26.515 12.718 1.00 0.00 ATOM 328 CG GLN 61 18.977 26.175 11.725 1.00 0.00 ATOM 329 CD GLN 61 18.868 24.662 11.628 1.00 0.00 ATOM 330 OE1 GLN 61 19.834 23.922 11.801 1.00 0.00 ATOM 331 NE2 GLN 61 17.697 24.212 11.282 1.00 0.00 ATOM 332 O GLN 61 22.275 28.416 14.095 1.00 0.00 ATOM 333 C GLN 61 21.073 28.190 14.236 1.00 0.00 ATOM 334 N VAL 62 20.492 28.105 15.429 1.00 0.00 ATOM 335 CA VAL 62 21.253 28.273 16.641 1.00 0.00 ATOM 336 CB VAL 62 20.501 29.155 17.650 1.00 0.00 ATOM 337 CG1 VAL 62 21.178 29.157 19.019 1.00 0.00 ATOM 338 CG2 VAL 62 20.390 30.609 17.183 1.00 0.00 ATOM 339 O VAL 62 20.392 26.254 17.569 1.00 0.00 ATOM 340 C VAL 62 21.385 26.940 17.322 1.00 0.00 ATOM 341 N PHE 63 22.620 26.558 17.632 1.00 0.00 ATOM 342 CA PHE 63 22.873 25.285 18.297 1.00 0.00 ATOM 343 CB PHE 63 24.051 24.625 17.589 1.00 0.00 ATOM 344 CG PHE 63 23.673 24.198 16.172 1.00 0.00 ATOM 345 CD1 PHE 63 23.796 25.122 15.147 1.00 0.00 ATOM 346 CD2 PHE 63 23.240 22.904 15.924 1.00 0.00 ATOM 347 CE1 PHE 63 23.491 24.766 13.842 1.00 0.00 ATOM 348 CE2 PHE 63 22.948 22.543 14.628 1.00 0.00 ATOM 349 CZ PHE 63 23.065 23.465 13.623 1.00 0.00 ATOM 350 O PHE 63 24.094 26.250 20.123 1.00 0.00 ATOM 351 C PHE 63 23.135 25.560 19.774 1.00 0.00 ATOM 352 N ARG 64 22.283 25.019 20.639 1.00 0.00 ATOM 353 CA ARG 64 22.434 25.218 22.091 1.00 0.00 ATOM 354 CB ARG 64 21.200 24.708 22.832 1.00 0.00 ATOM 355 CG ARG 64 20.958 23.206 22.758 1.00 0.00 ATOM 356 CD ARG 64 19.687 22.828 23.522 1.00 0.00 ATOM 357 NE ARG 64 19.495 21.377 23.508 1.00 0.00 ATOM 358 CZ ARG 64 20.088 20.495 24.317 1.00 0.00 ATOM 359 NH1 ARG 64 20.968 20.855 25.246 1.00 0.00 ATOM 360 NH2 ARG 64 19.777 19.212 24.226 1.00 0.00 ATOM 361 O ARG 64 24.141 23.533 22.134 1.00 0.00 ATOM 362 C ARG 64 23.670 24.537 22.669 1.00 0.00 ATOM 363 N ILE 65 24.193 25.084 23.763 1.00 0.00 ATOM 364 CA ILE 65 25.386 24.512 24.411 1.00 0.00 ATOM 365 CB ILE 65 26.391 25.667 24.716 1.00 0.00 ATOM 366 CG1 ILE 65 26.645 26.417 23.399 1.00 0.00 ATOM 367 CG2 ILE 65 27.649 25.085 25.342 1.00 0.00 ATOM 368 CD1 ILE 65 27.733 27.495 23.402 1.00 0.00 ATOM 369 O ILE 65 24.296 24.533 26.550 1.00 0.00 ATOM 370 C ILE 65 24.918 23.872 25.718 1.00 0.00 ATOM 371 N GLU 66 25.219 22.590 25.892 1.00 0.00 ATOM 372 CA GLU 66 24.824 21.880 27.103 1.00 0.00 ATOM 373 CB GLU 66 24.227 20.567 26.628 1.00 0.00 ATOM 374 CG GLU 66 23.852 19.612 27.768 1.00 0.00 ATOM 375 CD GLU 66 23.516 18.292 27.086 1.00 0.00 ATOM 376 OE1 GLU 66 24.284 17.341 27.264 1.00 0.00 ATOM 377 OE2 GLU 66 22.483 18.302 26.370 1.00 0.00 ATOM 378 O GLU 66 26.956 20.885 27.573 1.00 0.00 ATOM 379 C GLU 66 26.041 21.603 27.979 1.00 0.00 ATOM 380 N ASP 67 26.050 22.171 29.181 1.00 0.00 ATOM 381 CA ASP 67 27.177 21.973 30.121 1.00 0.00 ATOM 382 CB ASP 67 27.218 20.501 30.584 1.00 0.00 ATOM 383 CG ASP 67 25.969 20.118 31.369 1.00 0.00 ATOM 384 OD1 ASP 67 25.658 20.919 32.261 1.00 0.00 ATOM 385 OD2 ASP 67 25.306 19.115 31.008 1.00 0.00 ATOM 386 O ASP 67 29.429 21.494 29.423 1.00 0.00 ATOM 387 C ASP 67 28.506 22.310 29.435 1.00 0.00 ATOM 388 N SER 68 28.597 23.509 28.868 1.00 0.00 ATOM 389 CA SER 68 29.815 23.934 28.190 1.00 0.00 ATOM 390 CB SER 68 30.990 24.051 29.186 1.00 0.00 ATOM 391 OG SER 68 30.618 24.981 30.199 1.00 0.00 ATOM 392 O SER 68 31.309 23.232 26.448 1.00 0.00 ATOM 393 C SER 68 30.248 23.019 27.033 1.00 0.00 ATOM 394 N ILE 69 29.335 22.174 26.566 1.00 0.00 ATOM 395 CA ILE 69 29.507 21.291 25.399 1.00 0.00 ATOM 396 CB ILE 69 29.216 19.839 25.785 1.00 0.00 ATOM 397 CG1 ILE 69 30.186 19.399 26.881 1.00 0.00 ATOM 398 CG2 ILE 69 29.363 18.951 24.551 1.00 0.00 ATOM 399 CD1 ILE 69 29.871 18.033 27.467 1.00 0.00 ATOM 400 O ILE 69 27.303 21.476 24.461 1.00 0.00 ATOM 401 C ILE 69 28.498 21.711 24.323 1.00 0.00 ATOM 402 N PRO 70 28.993 22.357 23.261 1.00 0.00 ATOM 403 CA PRO 70 28.119 22.761 22.154 1.00 0.00 ATOM 404 CB PRO 70 29.109 23.271 21.114 1.00 0.00 ATOM 405 CG PRO 70 30.199 23.874 21.968 1.00 0.00 ATOM 406 CD PRO 70 30.387 22.802 23.021 1.00 0.00 ATOM 407 O PRO 70 27.931 20.512 21.342 1.00 0.00 ATOM 408 C PRO 70 27.375 21.598 21.508 1.00 0.00 ATOM 409 N VAL 71 26.118 21.826 21.143 1.00 0.00 ATOM 410 CA VAL 71 25.301 20.779 20.508 1.00 0.00 ATOM 411 CB VAL 71 23.899 20.676 21.141 1.00 0.00 ATOM 412 CG1 VAL 71 23.053 19.597 20.463 1.00 0.00 ATOM 413 CG2 VAL 71 23.932 20.394 22.636 1.00 0.00 ATOM 414 O VAL 71 24.273 21.914 18.660 1.00 0.00 ATOM 415 C VAL 71 25.146 21.127 19.031 1.00 0.00 ATOM 416 N LEU 72 25.992 20.541 18.190 1.00 0.00 ATOM 417 CA LEU 72 25.931 20.799 16.760 1.00 0.00 ATOM 418 CB LEU 72 27.322 20.923 16.132 1.00 0.00 ATOM 419 CG LEU 72 28.212 22.063 16.596 1.00 0.00 ATOM 420 CD1 LEU 72 29.503 22.041 15.774 1.00 0.00 ATOM 421 CD2 LEU 72 27.515 23.401 16.448 1.00 0.00 ATOM 422 O LEU 72 25.559 18.881 15.364 1.00 0.00 ATOM 423 C LEU 72 25.062 19.718 16.119 1.00 0.00 ATOM 424 N LEU 73 23.768 19.738 16.422 1.00 0.00 ATOM 425 CA LEU 73 22.847 18.755 15.864 1.00 0.00 ATOM 426 CB LEU 73 22.236 17.839 16.913 1.00 0.00 ATOM 427 CG LEU 73 23.276 17.006 17.650 1.00 0.00 ATOM 428 CD1 LEU 73 22.606 16.217 18.778 1.00 0.00 ATOM 429 CD2 LEU 73 23.959 16.033 16.697 1.00 0.00 ATOM 430 O LEU 73 21.052 20.293 15.871 1.00 0.00 ATOM 431 C LEU 73 21.706 19.500 15.196 1.00 0.00 ATOM 432 N PRO 74 21.581 19.391 13.867 1.00 0.00 ATOM 433 CA PRO 74 20.527 20.087 13.118 1.00 0.00 ATOM 434 CB PRO 74 20.899 19.788 11.637 1.00 0.00 ATOM 435 CG PRO 74 22.268 19.358 11.653 1.00 0.00 ATOM 436 CD PRO 74 22.610 18.814 13.023 1.00 0.00 ATOM 437 O PRO 74 18.252 20.608 13.599 1.00 0.00 ATOM 438 C PRO 74 19.135 19.777 13.680 1.00 0.00 ATOM 439 N GLU 75 18.998 18.614 14.312 1.00 0.00 ATOM 440 CA GLU 75 17.745 18.169 14.944 1.00 0.00 ATOM 441 CB GLU 75 17.796 16.652 15.158 1.00 0.00 ATOM 442 CG GLU 75 17.906 15.823 13.868 1.00 0.00 ATOM 443 CD GLU 75 19.281 15.809 13.171 1.00 0.00 ATOM 444 OE1 GLU 75 20.292 16.216 13.791 1.00 0.00 ATOM 445 OE2 GLU 75 19.318 15.432 11.975 1.00 0.00 ATOM 446 O GLU 75 16.313 19.219 16.570 1.00 0.00 ATOM 447 C GLU 75 17.459 18.918 16.268 1.00 0.00 ATOM 448 N GLU 76 18.529 19.360 16.931 1.00 0.00 ATOM 449 CA GLU 76 18.454 20.178 18.160 1.00 0.00 ATOM 450 CB GLU 76 19.585 19.811 19.124 1.00 0.00 ATOM 451 CG GLU 76 19.492 18.372 19.614 1.00 0.00 ATOM 452 CD GLU 76 18.210 18.162 20.404 1.00 0.00 ATOM 453 OE1 GLU 76 18.079 18.857 21.433 1.00 0.00 ATOM 454 OE2 GLU 76 17.360 17.345 19.993 1.00 0.00 ATOM 455 O GLU 76 18.140 22.494 18.751 1.00 0.00 ATOM 456 C GLU 76 18.523 21.683 17.896 1.00 0.00 ATOM 457 N ALA 77 19.016 22.035 16.711 1.00 0.00 ATOM 458 CA ALA 77 19.180 23.437 16.281 1.00 0.00 ATOM 459 CB ALA 77 19.764 23.476 14.871 1.00 0.00 ATOM 460 O ALA 77 16.836 23.470 15.811 1.00 0.00 ATOM 461 C ALA 77 17.823 24.098 16.197 1.00 0.00 ATOM 462 N ILE 78 17.765 25.368 16.545 1.00 0.00 ATOM 463 CA ILE 78 16.501 26.107 16.478 1.00 0.00 ATOM 464 CB ILE 78 16.061 26.496 17.901 1.00 0.00 ATOM 465 CG1 ILE 78 17.073 27.406 18.621 1.00 0.00 ATOM 466 CG2 ILE 78 15.665 25.224 18.675 1.00 0.00 ATOM 467 CD1 ILE 78 16.514 28.085 19.885 1.00 0.00 ATOM 468 O ILE 78 17.632 27.938 15.417 1.00 0.00 ATOM 469 C ILE 78 16.665 27.176 15.402 1.00 0.00 ATOM 470 N ALA 79 15.718 27.230 14.472 1.00 0.00 ATOM 471 CA ALA 79 15.767 28.226 13.374 1.00 0.00 ATOM 472 CB ALA 79 14.683 27.882 12.331 1.00 0.00 ATOM 473 O ALA 79 15.223 29.935 15.000 1.00 0.00 ATOM 474 C ALA 79 15.804 29.672 13.947 1.00 0.00 ATOM 475 N THR 80 16.481 30.579 13.250 1.00 0.00 ATOM 476 CA THR 80 16.574 31.962 13.700 1.00 0.00 ATOM 477 CB THR 80 17.816 32.638 13.126 1.00 0.00 ATOM 478 CG2 THR 80 19.115 32.075 13.714 1.00 0.00 ATOM 479 OG1 THR 80 17.792 32.557 11.699 1.00 0.00 ATOM 480 O THR 80 14.658 32.401 12.301 1.00 0.00 ATOM 481 C THR 80 15.375 32.774 13.221 1.00 0.00 ATOM 482 N ILE 81 15.224 33.946 13.824 1.00 0.00 ATOM 483 CA ILE 81 14.169 34.880 13.405 1.00 0.00 ATOM 484 CB ILE 81 13.049 34.907 14.454 1.00 0.00 ATOM 485 CG1 ILE 81 12.505 33.494 14.729 1.00 0.00 ATOM 486 CG2 ILE 81 11.960 35.925 14.089 1.00 0.00 ATOM 487 CD1 ILE 81 11.914 32.738 13.537 1.00 0.00 ATOM 488 O ILE 81 15.362 36.837 14.100 1.00 0.00 ATOM 489 C ILE 81 14.794 36.259 13.184 1.00 0.00 ATOM 490 N GLN 82 14.489 36.786 12.004 1.00 0.00 ATOM 491 CA GLN 82 14.968 38.086 11.490 1.00 0.00 ATOM 492 CB GLN 82 13.689 38.590 10.501 1.00 0.00 ATOM 493 CG GLN 82 12.659 37.544 10.067 1.00 0.00 ATOM 494 CD GLN 82 13.236 36.451 9.181 1.00 0.00 ATOM 495 OE1 GLN 82 14.116 36.696 8.351 1.00 0.00 ATOM 496 NE2 GLN 82 12.723 35.234 9.342 1.00 0.00 ATOM 497 O GLN 82 15.635 40.002 12.744 1.00 0.00 ATOM 498 C GLN 82 14.746 39.184 12.521 1.00 0.00 ATOM 499 N ILE 83 13.582 39.161 13.193 1.00 0.00 ATOM 500 CA ILE 83 13.277 40.170 14.219 1.00 0.00 ATOM 501 CB ILE 83 11.749 39.724 14.839 1.00 0.00 ATOM 502 CG1 ILE 83 10.796 39.040 13.797 1.00 0.00 ATOM 503 CG2 ILE 83 10.965 40.773 15.706 1.00 0.00 ATOM 504 CD1 ILE 83 9.681 38.229 14.516 1.00 0.00 ATOM 505 O ILE 83 14.541 40.796 16.164 1.00 0.00 ATOM 506 C ILE 83 14.033 39.879 15.516 1.00 0.00 ATOM 507 N ALA 84 14.105 38.606 15.890 1.00 0.00 ATOM 508 CA ALA 84 14.803 38.215 17.109 1.00 0.00 ATOM 509 CB ALA 84 14.546 36.736 17.376 1.00 0.00 ATOM 510 O ALA 84 16.860 38.264 15.876 1.00 0.00 ATOM 511 C ALA 84 16.299 38.467 16.953 1.00 0.00 ATOM 512 N ASN 85 16.942 38.908 18.029 1.00 0.00 ATOM 513 CA ASN 85 18.373 39.183 17.995 1.00 0.00 ATOM 514 CB ASN 85 18.723 40.413 18.811 1.00 0.00 ATOM 515 CG ASN 85 20.117 40.920 18.484 1.00 0.00 ATOM 516 ND2 ASN 85 21.120 40.364 19.153 1.00 0.00 ATOM 517 OD1 ASN 85 20.292 41.778 17.613 1.00 0.00 ATOM 518 O ASN 85 18.807 37.500 19.637 1.00 0.00 ATOM 519 C ASN 85 19.152 38.021 18.576 1.00 0.00 ATOM 520 N PHE 86 20.214 37.617 17.886 1.00 0.00 ATOM 521 CA PHE 86 21.044 36.514 18.355 1.00 0.00 ATOM 522 CB PHE 86 20.975 35.377 17.333 1.00 0.00 ATOM 523 CG PHE 86 19.587 34.756 17.207 1.00 0.00 ATOM 524 CD1 PHE 86 18.739 35.163 16.182 1.00 0.00 ATOM 525 CD2 PHE 86 19.154 33.788 18.105 1.00 0.00 ATOM 526 CE1 PHE 86 17.470 34.617 16.044 1.00 0.00 ATOM 527 CE2 PHE 86 17.881 33.246 17.950 1.00 0.00 ATOM 528 CZ PHE 86 17.034 33.650 16.933 1.00 0.00 ATOM 529 O PHE 86 22.668 38.264 18.254 1.00 0.00 ATOM 530 C PHE 86 22.478 37.053 18.516 1.00 0.00 TER END