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 1 Tue Aug 19 17:02:19 2008 MODEL 1 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 28.712 28.523 14.592 1.00 0.00 ATOM 2 CA LEU 18 29.561 29.452 13.848 1.00 0.00 ATOM 3 CB LEU 18 28.756 30.124 12.729 1.00 0.00 ATOM 4 CG LEU 18 29.540 31.131 11.876 1.00 0.00 ATOM 5 CD1 LEU 18 30.686 30.428 11.162 1.00 0.00 ATOM 6 CD2 LEU 18 28.602 31.787 10.874 1.00 0.00 ATOM 7 O LEU 18 31.357 30.507 14.938 1.00 0.00 ATOM 8 C LEU 18 30.147 30.483 14.804 1.00 0.00 ATOM 9 N SER 19 29.295 31.293 15.410 1.00 0.00 ATOM 10 CA SER 19 29.733 32.253 16.448 1.00 0.00 ATOM 11 CB SER 19 29.625 33.672 15.925 1.00 0.00 ATOM 12 OG SER 19 30.466 33.894 14.827 1.00 0.00 ATOM 13 O SER 19 27.750 31.638 17.635 1.00 0.00 ATOM 14 C SER 19 28.903 32.070 17.704 1.00 0.00 ATOM 15 N LEU 20 29.544 32.344 18.828 1.00 0.00 ATOM 16 CA LEU 20 28.861 32.325 20.122 1.00 0.00 ATOM 17 CB LEU 20 29.874 32.476 21.265 1.00 0.00 ATOM 18 CG LEU 20 29.022 32.393 22.530 1.00 0.00 ATOM 19 CD1 LEU 20 28.721 30.961 22.897 1.00 0.00 ATOM 20 CD2 LEU 20 29.472 33.303 23.659 1.00 0.00 ATOM 21 O LEU 20 28.168 34.591 19.941 1.00 0.00 ATOM 22 C LEU 20 27.830 33.447 20.215 1.00 0.00 ATOM 23 N LEU 21 26.649 33.120 20.725 1.00 0.00 ATOM 24 CA LEU 21 25.651 34.165 21.019 1.00 0.00 ATOM 25 CB LEU 21 24.285 33.527 21.306 1.00 0.00 ATOM 26 CG LEU 21 23.540 32.997 20.074 1.00 0.00 ATOM 27 CD1 LEU 21 22.167 32.480 20.478 1.00 0.00 ATOM 28 CD2 LEU 21 23.417 34.105 19.039 1.00 0.00 ATOM 29 O LEU 21 26.536 34.514 23.231 1.00 0.00 ATOM 30 C LEU 21 26.101 35.026 22.198 1.00 0.00 ATOM 31 N GLU 22 25.966 36.332 22.015 1.00 0.00 ATOM 32 CA GLU 22 26.264 37.269 23.113 1.00 0.00 ATOM 33 CB GLU 22 26.352 38.702 22.586 1.00 0.00 ATOM 34 CG GLU 22 27.501 38.947 21.617 1.00 0.00 ATOM 35 CD GLU 22 27.537 40.379 21.163 1.00 0.00 ATOM 36 OE1 GLU 22 26.693 41.136 21.578 1.00 0.00 ATOM 37 OE2 GLU 22 28.472 40.744 20.489 1.00 0.00 ATOM 38 O GLU 22 24.122 36.558 23.972 1.00 0.00 ATOM 39 C GLU 22 25.182 37.140 24.190 1.00 0.00 ATOM 40 N SER 23 25.458 37.727 25.343 1.00 0.00 ATOM 41 CA SER 23 24.474 37.710 26.438 1.00 0.00 ATOM 42 CB SER 23 25.052 38.378 27.670 1.00 0.00 ATOM 43 OG SER 23 26.136 37.664 28.197 1.00 0.00 ATOM 44 O SER 23 22.081 37.804 26.299 1.00 0.00 ATOM 45 C SER 23 23.139 38.392 26.068 1.00 0.00 ATOM 46 N LYS 24 23.225 39.465 25.286 1.00 0.00 ATOM 47 CA LYS 24 22.039 40.158 24.735 1.00 0.00 ATOM 48 CB LYS 24 22.453 41.446 24.022 1.00 0.00 ATOM 49 CG LYS 24 22.941 42.549 24.952 1.00 0.00 ATOM 50 CD LYS 24 23.334 43.796 24.173 1.00 0.00 ATOM 51 CE LYS 24 23.851 44.888 25.097 1.00 0.00 ATOM 52 NZ LYS 24 24.265 46.103 24.345 1.00 0.00 ATOM 53 O LYS 24 20.013 39.130 23.866 1.00 0.00 ATOM 54 C LYS 24 21.230 39.272 23.758 1.00 0.00 ATOM 55 N GLY 25 21.928 38.556 22.892 1.00 0.00 ATOM 56 CA GLY 25 21.349 37.704 21.834 1.00 0.00 ATOM 57 O GLY 25 19.416 36.322 22.219 1.00 0.00 ATOM 58 C GLY 25 20.603 36.536 22.470 1.00 0.00 ATOM 59 N LEU 26 21.240 35.969 23.493 1.00 0.00 ATOM 60 CA LEU 26 20.624 34.875 24.268 1.00 0.00 ATOM 61 CB LEU 26 21.653 34.259 25.225 1.00 0.00 ATOM 62 CG LEU 26 22.782 33.471 24.550 1.00 0.00 ATOM 63 CD1 LEU 26 23.920 33.242 25.535 1.00 0.00 ATOM 64 CD2 LEU 26 22.240 32.145 24.036 1.00 0.00 ATOM 65 O LEU 26 18.351 34.691 25.051 1.00 0.00 ATOM 66 C LEU 26 19.389 35.350 25.059 1.00 0.00 ATOM 67 N GLU 27 19.480 36.548 25.616 1.00 0.00 ATOM 68 CA GLU 27 18.352 37.155 26.346 1.00 0.00 ATOM 69 CB GLU 27 18.798 38.439 27.049 1.00 0.00 ATOM 70 CG GLU 27 19.730 38.217 28.231 1.00 0.00 ATOM 71 CD GLU 27 20.226 39.522 28.789 1.00 0.00 ATOM 72 OE1 GLU 27 19.911 40.543 28.228 1.00 0.00 ATOM 73 OE2 GLU 27 20.824 39.508 29.839 1.00 0.00 ATOM 74 O GLU 27 16.018 37.186 25.777 1.00 0.00 ATOM 75 C GLU 27 17.162 37.463 25.438 1.00 0.00 ATOM 76 N ALA 28 17.465 38.007 24.251 1.00 0.00 ATOM 77 CA ALA 28 16.444 38.307 23.233 1.00 0.00 ATOM 78 CB ALA 28 17.135 38.998 22.072 1.00 0.00 ATOM 79 O ALA 28 14.485 37.025 22.707 1.00 0.00 ATOM 80 C ALA 28 15.715 37.038 22.760 1.00 0.00 ATOM 81 N LEU 29 16.503 35.981 22.547 1.00 0.00 ATOM 82 CA LEU 29 15.956 34.666 22.154 1.00 0.00 ATOM 83 CB LEU 29 17.095 33.692 21.833 1.00 0.00 ATOM 84 CG LEU 29 16.667 32.234 21.618 1.00 0.00 ATOM 85 CD1 LEU 29 15.576 32.162 20.559 1.00 0.00 ATOM 86 CD2 LEU 29 17.875 31.405 21.205 1.00 0.00 ATOM 87 O LEU 29 13.928 33.686 22.945 1.00 0.00 ATOM 88 C LEU 29 15.052 34.070 23.235 1.00 0.00 ATOM 89 N ASN 30 15.488 34.151 24.492 1.00 0.00 ATOM 90 CA ASN 30 14.663 33.638 25.602 1.00 0.00 ATOM 91 CB ASN 30 15.426 33.653 26.914 1.00 0.00 ATOM 92 CG ASN 30 16.491 32.595 27.006 1.00 0.00 ATOM 93 ND2 ASN 30 17.382 32.773 27.948 1.00 0.00 ATOM 94 OD1 ASN 30 16.464 31.593 26.282 1.00 0.00 ATOM 95 O ASN 30 12.292 33.797 25.982 1.00 0.00 ATOM 96 C ASN 30 13.340 34.405 25.780 1.00 0.00 ATOM 97 N LYS 31 13.414 35.704 25.516 1.00 0.00 ATOM 98 CA LYS 31 12.218 36.572 25.543 1.00 0.00 ATOM 99 CB LYS 31 12.589 38.047 25.356 1.00 0.00 ATOM 100 CG LYS 31 13.285 38.653 26.566 1.00 0.00 ATOM 101 CD LYS 31 13.626 40.107 26.269 1.00 0.00 ATOM 102 CE LYS 31 14.413 40.654 27.459 1.00 0.00 ATOM 103 NZ LYS 31 14.716 42.059 27.343 1.00 0.00 ATOM 104 O LYS 31 10.086 35.874 24.732 1.00 0.00 ATOM 105 C LYS 31 11.239 36.162 24.443 1.00 0.00 ATOM 106 N ALA 32 11.777 35.960 23.232 1.00 0.00 ATOM 107 CA ALA 32 10.990 35.443 22.101 1.00 0.00 ATOM 108 CB ALA 32 11.844 35.436 20.837 1.00 0.00 ATOM 109 O ALA 32 9.270 33.769 21.988 1.00 0.00 ATOM 110 C ALA 32 10.407 34.044 22.359 1.00 0.00 ATOM 111 N ILE 33 11.127 33.216 23.124 1.00 0.00 ATOM 112 CA ILE 33 10.614 31.890 23.541 1.00 0.00 ATOM 113 CB ILE 33 11.714 31.040 24.203 1.00 0.00 ATOM 114 CG1 ILE 33 12.785 30.661 23.177 1.00 0.00 ATOM 115 CG2 ILE 33 11.115 29.796 24.837 1.00 0.00 ATOM 116 CD1 ILE 33 14.087 30.204 23.795 1.00 0.00 ATOM 117 O ILE 33 8.385 31.477 24.317 1.00 0.00 ATOM 118 C ILE 33 9.445 32.068 24.505 1.00 0.00 ATOM 119 N ALA 34 9.625 32.932 25.485 1.00 0.00 ATOM 120 CA ALA 34 8.605 33.194 26.528 1.00 0.00 ATOM 121 CB ALA 34 9.174 34.126 27.595 1.00 0.00 ATOM 122 O ALA 34 6.237 33.620 26.475 1.00 0.00 ATOM 123 C ALA 34 7.321 33.784 25.928 1.00 0.00 ATOM 124 N SER 35 7.504 34.375 24.761 1.00 0.00 ATOM 125 CA SER 35 6.409 34.917 23.941 1.00 0.00 ATOM 126 CB SER 35 6.856 36.189 23.248 1.00 0.00 ATOM 127 OG SER 35 7.168 37.205 24.162 1.00 0.00 ATOM 128 O SER 35 5.090 34.302 22.054 1.00 0.00 ATOM 129 C SER 35 5.892 33.926 22.894 1.00 0.00 ATOM 130 N GLY 36 6.532 32.766 22.743 1.00 0.00 ATOM 131 CA GLY 36 6.077 31.717 21.806 1.00 0.00 ATOM 132 O GLY 36 6.145 31.124 19.492 1.00 0.00 ATOM 133 C GLY 36 6.465 31.949 20.341 1.00 0.00 ATOM 134 N THR 37 7.264 32.982 20.096 1.00 0.00 ATOM 135 CA THR 37 7.984 33.182 18.831 1.00 0.00 ATOM 136 CB THR 37 8.473 34.635 18.683 1.00 0.00 ATOM 137 CG2 THR 37 7.293 35.589 18.591 1.00 0.00 ATOM 138 OG1 THR 37 9.281 34.987 19.813 1.00 0.00 ATOM 139 O THR 37 10.221 32.450 19.387 1.00 0.00 ATOM 140 C THR 37 9.143 32.184 18.855 1.00 0.00 ATOM 141 N VAL 38 8.704 30.953 18.590 1.00 0.00 ATOM 142 CA VAL 38 9.478 29.708 18.709 1.00 0.00 ATOM 143 CB VAL 38 8.713 28.591 19.465 1.00 0.00 ATOM 144 CG1 VAL 38 8.453 28.992 20.922 1.00 0.00 ATOM 145 CG2 VAL 38 7.407 28.140 18.787 1.00 0.00 ATOM 146 O VAL 38 9.228 29.548 16.312 1.00 0.00 ATOM 147 C VAL 38 9.850 29.210 17.313 1.00 0.00 ATOM 148 N GLN 39 10.905 28.419 17.296 1.00 0.00 ATOM 149 CA GLN 39 11.261 27.753 16.051 1.00 0.00 ATOM 150 CB GLN 39 12.404 28.437 15.297 1.00 0.00 ATOM 151 CG GLN 39 11.782 29.304 14.211 1.00 0.00 ATOM 152 CD GLN 39 10.959 28.587 13.133 1.00 0.00 ATOM 153 OE1 GLN 39 10.641 27.411 13.127 1.00 0.00 ATOM 154 NE2 GLN 39 10.741 29.272 12.047 1.00 0.00 ATOM 155 O GLN 39 10.985 25.679 17.194 1.00 0.00 ATOM 156 C GLN 39 11.379 26.246 16.176 1.00 0.00 ATOM 157 N ARG 40 11.433 25.685 14.991 1.00 0.00 ATOM 158 CA ARG 40 11.430 24.232 14.807 1.00 0.00 ATOM 159 CB ARG 40 10.522 23.801 13.664 1.00 0.00 ATOM 160 CG ARG 40 9.041 24.062 13.890 1.00 0.00 ATOM 161 CD ARG 40 8.163 23.596 12.786 1.00 0.00 ATOM 162 NE ARG 40 6.765 23.968 12.933 1.00 0.00 ATOM 163 CZ ARG 40 5.794 23.657 12.051 1.00 0.00 ATOM 164 NH1 ARG 40 6.070 23.006 10.942 1.00 0.00 ATOM 165 NH2 ARG 40 4.560 24.047 12.317 1.00 0.00 ATOM 166 O ARG 40 13.702 24.416 14.013 1.00 0.00 ATOM 167 C ARG 40 12.868 23.757 14.634 1.00 0.00 ATOM 168 N ALA 41 13.102 22.608 15.235 1.00 0.00 ATOM 169 CA ALA 41 14.435 21.983 15.305 1.00 0.00 ATOM 170 CB ALA 41 14.949 22.158 16.731 1.00 0.00 ATOM 171 O ALA 41 13.819 19.737 15.852 1.00 0.00 ATOM 172 C ALA 41 14.351 20.488 15.041 1.00 0.00 ATOM 173 N ASP 42 14.561 20.129 13.774 1.00 0.00 ATOM 174 CA ASP 42 14.434 18.731 13.309 1.00 0.00 ATOM 175 CB ASP 42 15.514 17.854 13.947 1.00 0.00 ATOM 176 CG ASP 42 15.693 16.495 13.284 1.00 0.00 ATOM 177 OD1 ASP 42 15.694 16.440 12.077 1.00 0.00 ATOM 178 OD2 ASP 42 15.982 15.551 13.980 1.00 0.00 ATOM 179 O ASP 42 12.868 17.151 14.184 1.00 0.00 ATOM 180 C ASP 42 13.036 18.209 13.642 1.00 0.00 ATOM 181 N GLY 43 11.989 18.997 13.379 1.00 0.00 ATOM 182 CA GLY 43 10.598 18.593 13.651 1.00 0.00 ATOM 183 O GLY 43 9.000 18.972 15.405 1.00 0.00 ATOM 184 C GLY 43 10.183 18.761 15.121 1.00 0.00 ATOM 185 N SER 44 11.167 18.799 16.026 1.00 0.00 ATOM 186 CA SER 44 10.940 19.070 17.454 1.00 0.00 ATOM 187 CB SER 44 12.030 18.426 18.287 1.00 0.00 ATOM 188 OG SER 44 11.924 18.762 19.643 1.00 0.00 ATOM 189 O SER 44 11.767 21.334 17.286 1.00 0.00 ATOM 190 C SER 44 10.883 20.581 17.688 1.00 0.00 ATOM 191 N ILE 45 9.757 21.026 18.230 1.00 0.00 ATOM 192 CA ILE 45 9.593 22.437 18.596 1.00 0.00 ATOM 193 CB ILE 45 8.179 22.720 19.136 1.00 0.00 ATOM 194 CG1 ILE 45 7.933 24.228 19.221 1.00 0.00 ATOM 195 CG2 ILE 45 7.989 22.068 20.496 1.00 0.00 ATOM 196 CD1 ILE 45 6.488 24.597 19.474 1.00 0.00 ATOM 197 O ILE 45 10.851 22.062 20.603 1.00 0.00 ATOM 198 C ILE 45 10.652 22.798 19.646 1.00 0.00 ATOM 199 N GLN 46 11.098 24.045 19.521 1.00 0.00 ATOM 200 CA GLN 46 11.963 24.652 20.540 1.00 0.00 ATOM 201 CB GLN 46 12.370 26.068 20.123 1.00 0.00 ATOM 202 CG GLN 46 13.151 26.829 21.182 1.00 0.00 ATOM 203 CD GLN 46 13.516 28.231 20.735 1.00 0.00 ATOM 204 OE1 GLN 46 12.673 29.132 20.718 1.00 0.00 ATOM 205 NE2 GLN 46 14.778 28.423 20.367 1.00 0.00 ATOM 206 O GLN 46 11.321 23.702 22.614 1.00 0.00 ATOM 207 C GLN 46 11.189 24.652 21.854 1.00 0.00 ATOM 208 N ASN 47 10.223 25.575 21.989 1.00 0.00 ATOM 209 CA ASN 47 9.406 25.763 23.202 1.00 0.00 ATOM 210 CB ASN 47 8.187 24.858 23.196 1.00 0.00 ATOM 211 CG ASN 47 7.140 25.245 24.203 1.00 0.00 ATOM 212 ND2 ASN 47 6.465 24.253 24.725 1.00 0.00 ATOM 213 OD1 ASN 47 6.996 26.421 24.557 1.00 0.00 ATOM 214 O ASN 47 9.682 25.002 25.488 1.00 0.00 ATOM 215 C ASN 47 10.177 25.541 24.520 1.00 0.00 ATOM 216 N GLN 48 11.450 25.914 24.500 1.00 0.00 ATOM 217 CA GLN 48 12.371 25.683 25.617 1.00 0.00 ATOM 218 CB GLN 48 13.107 24.353 25.440 1.00 0.00 ATOM 219 CG GLN 48 14.034 24.309 24.236 1.00 0.00 ATOM 220 CD GLN 48 14.733 22.972 24.092 1.00 0.00 ATOM 221 OE1 GLN 48 14.593 22.088 24.942 1.00 0.00 ATOM 222 NE2 GLN 48 15.495 22.817 23.015 1.00 0.00 ATOM 223 O GLN 48 13.745 27.339 24.633 1.00 0.00 ATOM 224 C GLN 48 13.340 26.842 25.680 1.00 0.00 ATOM 225 N SER 49 13.832 27.094 26.885 1.00 0.00 ATOM 226 CA SER 49 14.874 28.106 27.089 1.00 0.00 ATOM 227 CB SER 49 14.913 28.529 28.544 1.00 0.00 ATOM 228 OG SER 49 15.343 27.491 29.383 1.00 0.00 ATOM 229 O SER 49 16.573 26.423 26.668 1.00 0.00 ATOM 230 C SER 49 16.261 27.617 26.657 1.00 0.00 ATOM 231 N LEU 50 17.091 28.600 26.382 1.00 0.00 ATOM 232 CA LEU 50 18.514 28.393 26.077 1.00 0.00 ATOM 233 CB LEU 50 18.805 28.778 24.621 1.00 0.00 ATOM 234 CG LEU 50 18.359 27.752 23.572 1.00 0.00 ATOM 235 CD1 LEU 50 16.971 28.104 23.055 1.00 0.00 ATOM 236 CD2 LEU 50 19.367 27.719 22.434 1.00 0.00 ATOM 237 O LEU 50 19.184 30.369 27.293 1.00 0.00 ATOM 238 C LEU 50 19.414 29.190 27.024 1.00 0.00 ATOM 239 N HIS 51 20.489 28.545 27.465 1.00 0.00 ATOM 240 CA HIS 51 21.481 29.212 28.333 1.00 0.00 ATOM 241 CB HIS 51 22.044 28.230 29.366 1.00 0.00 ATOM 242 CG HIS 51 23.048 28.843 30.293 1.00 0.00 ATOM 243 CD2 HIS 51 24.390 28.691 30.383 1.00 0.00 ATOM 244 ND1 HIS 51 22.697 29.739 31.282 1.00 0.00 ATOM 245 CE1 HIS 51 23.781 30.110 31.940 1.00 0.00 ATOM 246 NE2 HIS 51 24.820 29.488 31.414 1.00 0.00 ATOM 247 O HIS 51 22.894 31.001 27.567 1.00 0.00 ATOM 248 C HIS 51 22.606 29.805 27.491 1.00 0.00 ATOM 249 N GLU 52 23.107 28.955 26.607 1.00 0.00 ATOM 250 CA GLU 52 24.165 29.335 25.678 1.00 0.00 ATOM 251 CB GLU 52 25.540 29.130 26.318 1.00 0.00 ATOM 252 CG GLU 52 25.988 30.269 27.224 1.00 0.00 ATOM 253 CD GLU 52 27.355 30.009 27.794 1.00 0.00 ATOM 254 OE1 GLU 52 27.517 29.023 28.472 1.00 0.00 ATOM 255 OE2 GLU 52 28.263 30.734 27.460 1.00 0.00 ATOM 256 O GLU 52 23.494 27.408 24.382 1.00 0.00 ATOM 257 C GLU 52 24.024 28.519 24.407 1.00 0.00 ATOM 258 N ALA 53 24.315 29.233 23.338 1.00 0.00 ATOM 259 CA ALA 53 24.219 28.637 22.015 1.00 0.00 ATOM 260 CB ALA 53 22.782 28.815 21.520 1.00 0.00 ATOM 261 O ALA 53 25.692 30.408 21.298 1.00 0.00 ATOM 262 C ALA 53 25.221 29.306 21.072 1.00 0.00 ATOM 263 N LEU 54 25.581 28.512 20.079 1.00 0.00 ATOM 264 CA LEU 54 26.416 28.996 18.969 1.00 0.00 ATOM 265 CB LEU 54 27.523 28.003 18.644 1.00 0.00 ATOM 266 CG LEU 54 28.473 27.803 19.801 1.00 0.00 ATOM 267 CD1 LEU 54 29.470 26.767 19.327 1.00 0.00 ATOM 268 CD2 LEU 54 29.211 29.090 20.094 1.00 0.00 ATOM 269 O LEU 54 25.063 28.122 17.196 1.00 0.00 ATOM 270 C LEU 54 25.547 29.117 17.733 1.00 0.00 ATOM 271 N ILE 55 25.332 30.359 17.331 1.00 0.00 ATOM 272 CA ILE 55 24.540 30.622 16.122 1.00 0.00 ATOM 273 CB ILE 55 24.013 32.068 16.094 1.00 0.00 ATOM 274 CG1 ILE 55 23.054 32.265 14.918 1.00 0.00 ATOM 275 CG2 ILE 55 25.168 33.054 16.014 1.00 0.00 ATOM 276 CD1 ILE 55 22.308 33.580 14.951 1.00 0.00 ATOM 277 O ILE 55 26.605 30.547 14.842 1.00 0.00 ATOM 278 C ILE 55 25.389 30.355 14.880 1.00 0.00 ATOM 279 N THR 56 24.682 29.901 13.868 1.00 0.00 ATOM 280 CA THR 56 25.258 29.698 12.548 1.00 0.00 ATOM 281 CB THR 56 25.454 28.202 12.240 1.00 0.00 ATOM 282 CG2 THR 56 26.184 28.020 10.918 1.00 0.00 ATOM 283 OG1 THR 56 26.214 27.590 13.290 1.00 0.00 ATOM 284 O THR 56 23.429 29.708 10.987 1.00 0.00 ATOM 285 C THR 56 24.321 30.350 11.535 1.00 0.00 ATOM 286 N ARG 57 24.565 31.643 11.321 1.00 0.00 ATOM 287 CA ARG 57 23.756 32.418 10.356 1.00 0.00 ATOM 288 CB ARG 57 24.140 33.890 10.336 1.00 0.00 ATOM 289 CG ARG 57 23.741 34.672 11.577 1.00 0.00 ATOM 290 CD ARG 57 24.182 36.090 11.575 1.00 0.00 ATOM 291 NE ARG 57 23.829 36.833 12.774 1.00 0.00 ATOM 292 CZ ARG 57 24.210 38.100 13.029 1.00 0.00 ATOM 293 NH1 ARG 57 24.987 38.755 12.194 1.00 0.00 ATOM 294 NH2 ARG 57 23.803 38.660 14.155 1.00 0.00 ATOM 295 O ARG 57 22.756 31.797 8.288 1.00 0.00 ATOM 296 C ARG 57 23.789 31.843 8.942 1.00 0.00 ATOM 297 N ASP 58 24.947 31.291 8.592 1.00 0.00 ATOM 298 CA ASP 58 25.143 30.641 7.288 1.00 0.00 ATOM 299 CB ASP 58 26.596 30.192 7.124 1.00 0.00 ATOM 300 CG ASP 58 27.583 31.328 6.890 1.00 0.00 ATOM 301 OD1 ASP 58 27.146 32.423 6.627 1.00 0.00 ATOM 302 OD2 ASP 58 28.751 31.133 7.129 1.00 0.00 ATOM 303 O ASP 58 23.682 29.230 5.990 1.00 0.00 ATOM 304 C ASP 58 24.214 29.431 7.075 1.00 0.00 ATOM 305 N ARG 59 23.821 28.795 8.184 1.00 0.00 ATOM 306 CA ARG 59 22.882 27.657 8.151 1.00 0.00 ATOM 307 CB ARG 59 23.465 26.413 8.804 1.00 0.00 ATOM 308 CG ARG 59 24.671 25.822 8.092 1.00 0.00 ATOM 309 CD ARG 59 25.369 24.754 8.853 1.00 0.00 ATOM 310 NE ARG 59 26.439 24.094 8.122 1.00 0.00 ATOM 311 CZ ARG 59 27.676 24.601 7.954 1.00 0.00 ATOM 312 NH1 ARG 59 27.994 25.785 8.427 1.00 0.00 ATOM 313 NH2 ARG 59 28.558 23.884 7.277 1.00 0.00 ATOM 314 O ARG 59 20.666 27.093 8.889 1.00 0.00 ATOM 315 C ARG 59 21.519 27.978 8.755 1.00 0.00 ATOM 316 N LYS 60 21.348 29.239 9.122 1.00 0.00 ATOM 317 CA LYS 60 20.120 29.802 9.693 1.00 0.00 ATOM 318 CB LYS 60 19.047 29.953 8.613 1.00 0.00 ATOM 319 CG LYS 60 19.432 30.883 7.470 1.00 0.00 ATOM 320 CD LYS 60 18.320 30.977 6.436 1.00 0.00 ATOM 321 CE LYS 60 18.730 31.853 5.260 1.00 0.00 ATOM 322 NZ LYS 60 17.700 31.859 4.185 1.00 0.00 ATOM 323 O LYS 60 18.470 28.575 11.034 1.00 0.00 ATOM 324 C LYS 60 19.644 28.865 10.855 1.00 0.00 ATOM 325 N GLN 61 20.637 28.392 11.615 1.00 0.00 ATOM 326 CA GLN 61 20.450 27.480 12.766 1.00 0.00 ATOM 327 CB GLN 61 20.961 26.077 12.427 1.00 0.00 ATOM 328 CG GLN 61 20.047 25.288 11.506 1.00 0.00 ATOM 329 CD GLN 61 20.704 24.024 10.983 1.00 0.00 ATOM 330 OE1 GLN 61 21.894 23.790 11.204 1.00 0.00 ATOM 331 NE2 GLN 61 19.930 23.203 10.281 1.00 0.00 ATOM 332 O GLN 61 22.164 28.695 13.954 1.00 0.00 ATOM 333 C GLN 61 21.158 27.976 14.027 1.00 0.00 ATOM 334 N VAL 62 20.580 27.608 15.174 1.00 0.00 ATOM 335 CA VAL 62 21.213 27.853 16.478 1.00 0.00 ATOM 336 CB VAL 62 20.325 28.731 17.381 1.00 0.00 ATOM 337 CG1 VAL 62 20.982 28.934 18.738 1.00 0.00 ATOM 338 CG2 VAL 62 20.053 30.072 16.717 1.00 0.00 ATOM 339 O VAL 62 20.547 25.689 17.275 1.00 0.00 ATOM 340 C VAL 62 21.472 26.484 17.111 1.00 0.00 ATOM 341 N PHE 63 22.708 26.292 17.527 1.00 0.00 ATOM 342 CA PHE 63 23.085 25.025 18.158 1.00 0.00 ATOM 343 CB PHE 63 24.361 24.512 17.517 1.00 0.00 ATOM 344 CG PHE 63 24.288 24.235 16.020 1.00 0.00 ATOM 345 CD1 PHE 63 24.615 25.232 15.118 1.00 0.00 ATOM 346 CD2 PHE 63 23.919 22.973 15.576 1.00 0.00 ATOM 347 CE1 PHE 63 24.543 24.966 13.751 1.00 0.00 ATOM 348 CE2 PHE 63 23.847 22.717 14.219 1.00 0.00 ATOM 349 CZ PHE 63 24.153 23.714 13.306 1.00 0.00 ATOM 350 O PHE 63 24.258 25.967 20.043 1.00 0.00 ATOM 351 C PHE 63 23.339 25.235 19.655 1.00 0.00 ATOM 352 N ARG 64 22.475 24.627 20.456 1.00 0.00 ATOM 353 CA ARG 64 22.540 24.744 21.925 1.00 0.00 ATOM 354 CB ARG 64 21.376 24.042 22.609 1.00 0.00 ATOM 355 CG ARG 64 21.305 22.542 22.372 1.00 0.00 ATOM 356 CD ARG 64 20.206 21.859 23.100 1.00 0.00 ATOM 357 NE ARG 64 20.181 20.415 22.936 1.00 0.00 ATOM 358 CZ ARG 64 20.937 19.551 23.644 1.00 0.00 ATOM 359 NH1 ARG 64 21.803 19.981 24.535 1.00 0.00 ATOM 360 NH2 ARG 64 20.801 18.260 23.401 1.00 0.00 ATOM 361 O ARG 64 24.516 23.370 21.859 1.00 0.00 ATOM 362 C ARG 64 23.893 24.245 22.453 1.00 0.00 ATOM 363 N ILE 65 24.299 24.794 23.585 1.00 0.00 ATOM 364 CA ILE 65 25.541 24.344 24.263 1.00 0.00 ATOM 365 CB ILE 65 26.530 25.514 24.346 1.00 0.00 ATOM 366 CG1 ILE 65 26.780 26.175 22.988 1.00 0.00 ATOM 367 CG2 ILE 65 27.852 25.045 24.994 1.00 0.00 ATOM 368 CD1 ILE 65 27.587 27.471 23.100 1.00 0.00 ATOM 369 O ILE 65 24.520 24.468 26.447 1.00 0.00 ATOM 370 C ILE 65 25.178 23.792 25.651 1.00 0.00 ATOM 371 N GLU 66 25.423 22.498 25.814 1.00 0.00 ATOM 372 CA GLU 66 25.183 21.807 27.092 1.00 0.00 ATOM 373 CB GLU 66 24.473 20.473 26.855 1.00 0.00 ATOM 374 CG GLU 66 24.180 19.681 28.122 1.00 0.00 ATOM 375 CD GLU 66 23.495 18.380 27.808 1.00 0.00 ATOM 376 OE1 GLU 66 23.265 18.115 26.652 1.00 0.00 ATOM 377 OE2 GLU 66 23.305 17.600 28.710 1.00 0.00 ATOM 378 O GLU 66 27.439 21.020 27.269 1.00 0.00 ATOM 379 C GLU 66 26.521 21.599 27.818 1.00 0.00 ATOM 380 N ASP 67 26.578 22.103 29.042 1.00 0.00 ATOM 381 CA ASP 67 27.746 21.964 29.947 1.00 0.00 ATOM 382 CB ASP 67 27.897 20.513 30.409 1.00 0.00 ATOM 383 CG ASP 67 28.806 20.328 31.617 1.00 0.00 ATOM 384 OD1 ASP 67 29.086 21.300 32.279 1.00 0.00 ATOM 385 OD2 ASP 67 29.083 19.204 31.960 1.00 0.00 ATOM 386 O ASP 67 29.937 21.656 29.029 1.00 0.00 ATOM 387 C ASP 67 29.034 22.441 29.256 1.00 0.00 ATOM 388 N SER 68 28.998 23.675 28.723 1.00 0.00 ATOM 389 CA SER 68 30.133 24.289 27.970 1.00 0.00 ATOM 390 CB SER 68 31.350 24.406 28.866 1.00 0.00 ATOM 391 OG SER 68 31.807 23.154 29.300 1.00 0.00 ATOM 392 O SER 68 31.489 23.913 25.977 1.00 0.00 ATOM 393 C SER 68 30.550 23.543 26.686 1.00 0.00 ATOM 394 N ILE 69 29.716 22.573 26.321 1.00 0.00 ATOM 395 CA ILE 69 29.915 21.715 25.149 1.00 0.00 ATOM 396 CB ILE 69 29.694 20.275 25.595 1.00 0.00 ATOM 397 CG1 ILE 69 30.817 19.906 26.563 1.00 0.00 ATOM 398 CG2 ILE 69 29.456 19.328 24.406 1.00 0.00 ATOM 399 CD1 ILE 69 30.716 18.489 27.099 1.00 0.00 ATOM 400 O ILE 69 27.698 21.824 24.219 1.00 0.00 ATOM 401 C ILE 69 28.892 22.115 24.100 1.00 0.00 ATOM 402 N PRO 70 29.376 22.682 23.001 1.00 0.00 ATOM 403 CA PRO 70 28.503 23.004 21.852 1.00 0.00 ATOM 404 CB PRO 70 29.445 23.702 20.890 1.00 0.00 ATOM 405 CG PRO 70 30.337 24.429 21.878 1.00 0.00 ATOM 406 CD PRO 70 30.663 23.366 22.907 1.00 0.00 ATOM 407 O PRO 70 28.670 20.797 20.934 1.00 0.00 ATOM 408 C PRO 70 27.944 21.737 21.238 1.00 0.00 ATOM 409 N VAL 71 26.670 21.820 20.894 1.00 0.00 ATOM 410 CA VAL 71 25.958 20.660 20.320 1.00 0.00 ATOM 411 CB VAL 71 24.638 20.382 21.064 1.00 0.00 ATOM 412 CG1 VAL 71 23.934 19.174 20.465 1.00 0.00 ATOM 413 CG2 VAL 71 24.898 20.165 22.547 1.00 0.00 ATOM 414 O VAL 71 24.759 21.659 18.455 1.00 0.00 ATOM 415 C VAL 71 25.714 20.980 18.848 1.00 0.00 ATOM 416 N LEU 72 26.678 20.560 18.047 1.00 0.00 ATOM 417 CA LEU 72 26.603 20.954 16.633 1.00 0.00 ATOM 418 CB LEU 72 27.928 21.665 16.299 1.00 0.00 ATOM 419 CG LEU 72 28.326 22.665 17.426 1.00 0.00 ATOM 420 CD1 LEU 72 29.694 23.268 17.223 1.00 0.00 ATOM 421 CD2 LEU 72 27.473 23.920 17.527 1.00 0.00 ATOM 422 O LEU 72 26.580 19.066 15.053 1.00 0.00 ATOM 423 C LEU 72 25.971 19.783 15.839 1.00 0.00 ATOM 424 N LEU 73 24.706 19.584 16.207 1.00 0.00 ATOM 425 CA LEU 73 23.832 18.531 15.663 1.00 0.00 ATOM 426 CB LEU 73 23.365 17.597 16.786 1.00 0.00 ATOM 427 CG LEU 73 24.486 16.873 17.542 1.00 0.00 ATOM 428 CD1 LEU 73 23.902 16.073 18.699 1.00 0.00 ATOM 429 CD2 LEU 73 25.240 15.964 16.584 1.00 0.00 ATOM 430 O LEU 73 21.945 19.985 15.557 1.00 0.00 ATOM 431 C LEU 73 22.656 19.192 14.952 1.00 0.00 ATOM 432 N PRO 74 22.573 18.997 13.634 1.00 0.00 ATOM 433 CA PRO 74 21.498 19.558 12.794 1.00 0.00 ATOM 434 CB PRO 74 21.753 18.899 11.459 1.00 0.00 ATOM 435 CG PRO 74 23.273 18.867 11.432 1.00 0.00 ATOM 436 CD PRO 74 23.591 18.337 12.806 1.00 0.00 ATOM 437 O PRO 74 19.310 20.145 13.529 1.00 0.00 ATOM 438 C PRO 74 20.097 19.218 13.345 1.00 0.00 ATOM 439 N GLU 75 20.022 18.032 13.938 1.00 0.00 ATOM 440 CA GLU 75 18.815 17.506 14.610 1.00 0.00 ATOM 441 CB GLU 75 18.972 16.012 14.902 1.00 0.00 ATOM 442 CG GLU 75 18.947 15.125 13.666 1.00 0.00 ATOM 443 CD GLU 75 19.197 13.686 14.023 1.00 0.00 ATOM 444 OE1 GLU 75 19.438 13.411 15.175 1.00 0.00 ATOM 445 OE2 GLU 75 19.037 12.846 13.168 1.00 0.00 ATOM 446 O GLU 75 17.308 18.336 16.309 1.00 0.00 ATOM 447 C GLU 75 18.459 18.224 15.924 1.00 0.00 ATOM 448 N GLU 76 19.493 18.730 16.583 1.00 0.00 ATOM 449 CA GLU 76 19.344 19.540 17.806 1.00 0.00 ATOM 450 CB GLU 76 20.523 19.303 18.752 1.00 0.00 ATOM 451 CG GLU 76 20.599 17.892 19.320 1.00 0.00 ATOM 452 CD GLU 76 19.377 17.563 20.129 1.00 0.00 ATOM 453 OE1 GLU 76 19.069 18.302 21.033 1.00 0.00 ATOM 454 OE2 GLU 76 18.686 16.636 19.776 1.00 0.00 ATOM 455 O GLU 76 18.915 21.839 18.434 1.00 0.00 ATOM 456 C GLU 76 19.225 21.045 17.530 1.00 0.00 ATOM 457 N ALA 77 19.681 21.452 16.354 1.00 0.00 ATOM 458 CA ALA 77 19.682 22.868 15.929 1.00 0.00 ATOM 459 CB ALA 77 20.403 23.007 14.583 1.00 0.00 ATOM 460 O ALA 77 17.401 22.717 15.192 1.00 0.00 ATOM 461 C ALA 77 18.252 23.370 15.801 1.00 0.00 ATOM 462 N ILE 78 18.032 24.591 16.269 1.00 0.00 ATOM 463 CA ILE 78 16.719 25.246 16.179 1.00 0.00 ATOM 464 CB ILE 78 16.326 25.823 17.555 1.00 0.00 ATOM 465 CG1 ILE 78 16.272 24.733 18.637 1.00 0.00 ATOM 466 CG2 ILE 78 14.962 26.526 17.455 1.00 0.00 ATOM 467 CD1 ILE 78 16.359 25.270 20.071 1.00 0.00 ATOM 468 O ILE 78 17.790 27.033 14.984 1.00 0.00 ATOM 469 C ILE 78 16.793 26.306 15.077 1.00 0.00 ATOM 470 N ALA 79 15.727 26.388 14.282 1.00 0.00 ATOM 471 CA ALA 79 15.623 27.384 13.182 1.00 0.00 ATOM 472 CB ALA 79 14.281 27.252 12.460 1.00 0.00 ATOM 473 O ALA 79 15.413 28.959 14.946 1.00 0.00 ATOM 474 C ALA 79 15.700 28.792 13.777 1.00 0.00 ATOM 475 N THR 80 16.198 29.754 13.004 1.00 0.00 ATOM 476 CA THR 80 16.244 31.169 13.429 1.00 0.00 ATOM 477 CB THR 80 17.231 31.984 12.574 1.00 0.00 ATOM 478 CG2 THR 80 18.656 31.498 12.795 1.00 0.00 ATOM 479 OG1 THR 80 16.893 31.847 11.187 1.00 0.00 ATOM 480 O THR 80 13.957 31.329 12.669 1.00 0.00 ATOM 481 C THR 80 14.861 31.823 13.349 1.00 0.00 ATOM 482 N ILE 81 14.753 32.988 13.967 1.00 0.00 ATOM 483 CA ILE 81 13.527 33.794 13.915 1.00 0.00 ATOM 484 CB ILE 81 12.755 33.737 15.246 1.00 0.00 ATOM 485 CG1 ILE 81 12.477 32.283 15.640 1.00 0.00 ATOM 486 CG2 ILE 81 11.457 34.522 15.142 1.00 0.00 ATOM 487 CD1 ILE 81 12.124 32.103 17.098 1.00 0.00 ATOM 488 O ILE 81 14.722 35.821 14.298 1.00 0.00 ATOM 489 C ILE 81 13.919 35.228 13.578 1.00 0.00 ATOM 490 N GLN 82 13.243 35.796 12.585 1.00 0.00 ATOM 491 CA GLN 82 13.374 37.214 12.160 1.00 0.00 ATOM 492 CB GLN 82 12.272 37.579 11.162 1.00 0.00 ATOM 493 CG GLN 82 12.345 39.006 10.647 1.00 0.00 ATOM 494 CD GLN 82 11.254 39.315 9.639 1.00 0.00 ATOM 495 OE1 GLN 82 10.376 38.486 9.381 1.00 0.00 ATOM 496 NE2 GLN 82 11.305 40.509 9.061 1.00 0.00 ATOM 497 O GLN 82 14.200 38.945 13.627 1.00 0.00 ATOM 498 C GLN 82 13.314 38.136 13.380 1.00 0.00 ATOM 499 N ILE 83 12.251 37.924 14.148 1.00 0.00 ATOM 500 CA ILE 83 11.933 38.731 15.341 1.00 0.00 ATOM 501 CB ILE 83 10.548 38.374 15.911 1.00 0.00 ATOM 502 CG1 ILE 83 9.445 38.791 14.935 1.00 0.00 ATOM 503 CG2 ILE 83 10.343 39.036 17.265 1.00 0.00 ATOM 504 CD1 ILE 83 8.081 38.242 15.283 1.00 0.00 ATOM 505 O ILE 83 13.201 39.405 17.288 1.00 0.00 ATOM 506 C ILE 83 12.992 38.542 16.438 1.00 0.00 ATOM 507 N ALA 84 13.218 37.269 16.720 1.00 0.00 ATOM 508 CA ALA 84 14.151 36.877 17.780 1.00 0.00 ATOM 509 CB ALA 84 14.050 35.378 18.046 1.00 0.00 ATOM 510 O ALA 84 16.052 36.927 16.289 1.00 0.00 ATOM 511 C ALA 84 15.572 37.249 17.378 1.00 0.00 ATOM 512 N ASN 85 16.255 37.882 18.298 1.00 0.00 ATOM 513 CA ASN 85 17.636 38.315 18.036 1.00 0.00 ATOM 514 CB ASN 85 17.863 39.747 18.485 1.00 0.00 ATOM 515 CG ASN 85 17.102 40.762 17.679 1.00 0.00 ATOM 516 ND2 ASN 85 16.866 41.899 18.282 1.00 0.00 ATOM 517 OD1 ASN 85 16.796 40.546 16.501 1.00 0.00 ATOM 518 O ASN 85 18.265 36.724 19.740 1.00 0.00 ATOM 519 C ASN 85 18.598 37.350 18.732 1.00 0.00 ATOM 520 N PHE 86 19.630 37.041 17.970 1.00 0.00 ATOM 521 CA PHE 86 20.689 36.125 18.414 1.00 0.00 ATOM 522 CB PHE 86 20.628 34.885 17.517 1.00 0.00 ATOM 523 CG PHE 86 19.280 34.178 17.432 1.00 0.00 ATOM 524 CD1 PHE 86 18.286 34.661 16.582 1.00 0.00 ATOM 525 CD2 PHE 86 19.035 33.031 18.175 1.00 0.00 ATOM 526 CE1 PHE 86 17.057 34.047 16.504 1.00 0.00 ATOM 527 CE2 PHE 86 17.806 32.407 18.078 1.00 0.00 ATOM 528 CZ PHE 86 16.812 32.910 17.258 1.00 0.00 ATOM 529 O PHE 86 22.051 37.995 17.767 1.00 0.00 ATOM 530 C PHE 86 22.045 36.860 18.289 1.00 0.00 TER END