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 5 Tue Aug 19 17:02:19 2008 MODEL 5 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 30.838 29.033 13.104 1.00 0.00 ATOM 2 CA LEU 18 29.800 29.443 14.034 1.00 0.00 ATOM 3 CB LEU 18 29.481 28.324 15.012 1.00 0.00 ATOM 4 CG LEU 18 28.572 27.249 14.451 1.00 0.00 ATOM 5 CD1 LEU 18 29.340 26.331 13.518 1.00 0.00 ATOM 6 CD2 LEU 18 28.034 26.457 15.620 1.00 0.00 ATOM 7 O LEU 18 31.591 30.372 15.219 1.00 0.00 ATOM 8 C LEU 18 30.423 30.511 14.899 1.00 0.00 ATOM 9 N SER 19 29.542 31.367 15.380 1.00 0.00 ATOM 10 CA SER 19 29.866 32.412 16.372 1.00 0.00 ATOM 11 CB SER 19 29.559 33.784 15.804 1.00 0.00 ATOM 12 OG SER 19 30.352 34.081 14.687 1.00 0.00 ATOM 13 O SER 19 27.948 31.648 17.592 1.00 0.00 ATOM 14 C SER 19 29.073 32.146 17.658 1.00 0.00 ATOM 15 N LEU 20 29.673 32.516 18.776 1.00 0.00 ATOM 16 CA LEU 20 28.971 32.441 20.066 1.00 0.00 ATOM 17 CB LEU 20 30.003 32.512 21.188 1.00 0.00 ATOM 18 CG LEU 20 29.374 32.362 22.572 1.00 0.00 ATOM 19 CD1 LEU 20 28.751 30.981 22.753 1.00 0.00 ATOM 20 CD2 LEU 20 30.432 32.566 23.634 1.00 0.00 ATOM 21 O LEU 20 28.338 34.731 19.947 1.00 0.00 ATOM 22 C LEU 20 27.971 33.594 20.198 1.00 0.00 ATOM 23 N LEU 21 26.745 33.237 20.595 1.00 0.00 ATOM 24 CA LEU 21 25.676 34.229 20.816 1.00 0.00 ATOM 25 CB LEU 21 24.333 33.521 21.036 1.00 0.00 ATOM 26 CG LEU 21 23.682 32.947 19.771 1.00 0.00 ATOM 27 CD1 LEU 21 22.320 32.356 20.106 1.00 0.00 ATOM 28 CD2 LEU 21 23.551 34.044 18.725 1.00 0.00 ATOM 29 O LEU 21 26.392 34.721 23.069 1.00 0.00 ATOM 30 C LEU 21 25.975 35.145 21.994 1.00 0.00 ATOM 31 N GLU 22 25.772 36.436 21.809 1.00 0.00 ATOM 32 CA GLU 22 26.105 37.333 22.911 1.00 0.00 ATOM 33 CB GLU 22 26.525 38.705 22.378 1.00 0.00 ATOM 34 CG GLU 22 27.784 38.688 21.522 1.00 0.00 ATOM 35 CD GLU 22 28.152 40.072 21.066 1.00 0.00 ATOM 36 OE1 GLU 22 27.421 40.989 21.357 1.00 0.00 ATOM 37 OE2 GLU 22 29.221 40.233 20.524 1.00 0.00 ATOM 38 O GLU 22 23.816 36.910 23.525 1.00 0.00 ATOM 39 C GLU 22 24.890 37.435 23.832 1.00 0.00 ATOM 40 N SER 23 25.205 37.711 25.092 1.00 0.00 ATOM 41 CA SER 23 24.196 37.643 26.168 1.00 0.00 ATOM 42 CB SER 23 24.714 38.336 27.414 1.00 0.00 ATOM 43 OG SER 23 25.849 37.700 27.936 1.00 0.00 ATOM 44 O SER 23 21.757 37.667 26.034 1.00 0.00 ATOM 45 C SER 23 22.824 38.244 25.824 1.00 0.00 ATOM 46 N LYS 24 22.860 39.358 25.097 1.00 0.00 ATOM 47 CA LYS 24 21.642 40.036 24.636 1.00 0.00 ATOM 48 CB LYS 24 21.991 41.362 23.960 1.00 0.00 ATOM 49 CG LYS 24 20.786 42.165 23.489 1.00 0.00 ATOM 50 CD LYS 24 21.206 43.504 22.902 1.00 0.00 ATOM 51 CE LYS 24 20.005 44.292 22.400 1.00 0.00 ATOM 52 NZ LYS 24 20.405 45.594 21.800 1.00 0.00 ATOM 53 O LYS 24 19.635 39.037 23.861 1.00 0.00 ATOM 54 C LYS 24 20.834 39.169 23.678 1.00 0.00 ATOM 55 N GLY 25 21.556 38.535 22.742 1.00 0.00 ATOM 56 CA GLY 25 20.957 37.612 21.767 1.00 0.00 ATOM 57 O GLY 25 19.212 36.006 22.157 1.00 0.00 ATOM 58 C GLY 25 20.340 36.385 22.446 1.00 0.00 ATOM 59 N LEU 26 21.029 35.894 23.472 1.00 0.00 ATOM 60 CA LEU 26 20.533 34.734 24.242 1.00 0.00 ATOM 61 CB LEU 26 21.639 34.202 25.160 1.00 0.00 ATOM 62 CG LEU 26 22.811 33.583 24.411 1.00 0.00 ATOM 63 CD1 LEU 26 23.975 33.390 25.377 1.00 0.00 ATOM 64 CD2 LEU 26 22.393 32.231 23.840 1.00 0.00 ATOM 65 O LEU 26 18.307 34.310 25.038 1.00 0.00 ATOM 66 C LEU 26 19.282 35.058 25.062 1.00 0.00 ATOM 67 N GLU 27 19.271 36.234 25.699 1.00 0.00 ATOM 68 CA GLU 27 18.090 36.673 26.475 1.00 0.00 ATOM 69 CB GLU 27 18.417 37.932 27.282 1.00 0.00 ATOM 70 CG GLU 27 17.278 38.427 28.163 1.00 0.00 ATOM 71 CD GLU 27 17.688 39.636 28.957 1.00 0.00 ATOM 72 OE1 GLU 27 18.812 40.056 28.826 1.00 0.00 ATOM 73 OE2 GLU 27 16.846 40.207 29.609 1.00 0.00 ATOM 74 O GLU 27 15.804 36.414 25.786 1.00 0.00 ATOM 75 C GLU 27 16.896 36.930 25.548 1.00 0.00 ATOM 76 N ALA 28 17.175 37.622 24.439 1.00 0.00 ATOM 77 CA ALA 28 16.189 37.840 23.382 1.00 0.00 ATOM 78 CB ALA 28 16.880 38.625 22.273 1.00 0.00 ATOM 79 O ALA 28 14.443 36.299 22.749 1.00 0.00 ATOM 80 C ALA 28 15.648 36.511 22.820 1.00 0.00 ATOM 81 N LEU 29 16.561 35.552 22.661 1.00 0.00 ATOM 82 CA LEU 29 16.225 34.195 22.203 1.00 0.00 ATOM 83 CB LEU 29 17.505 33.395 21.932 1.00 0.00 ATOM 84 CG LEU 29 17.294 31.903 21.647 1.00 0.00 ATOM 85 CD1 LEU 29 16.286 31.722 20.520 1.00 0.00 ATOM 86 CD2 LEU 29 18.625 31.259 21.289 1.00 0.00 ATOM 87 O LEU 29 14.321 32.901 22.848 1.00 0.00 ATOM 88 C LEU 29 15.350 33.461 23.216 1.00 0.00 ATOM 89 N ASN 30 15.683 33.612 24.493 1.00 0.00 ATOM 90 CA ASN 30 14.893 33.014 25.578 1.00 0.00 ATOM 91 CB ASN 30 15.570 33.199 26.923 1.00 0.00 ATOM 92 CG ASN 30 16.782 32.330 27.116 1.00 0.00 ATOM 93 ND2 ASN 30 17.577 32.679 28.095 1.00 0.00 ATOM 94 OD1 ASN 30 16.956 31.314 26.434 1.00 0.00 ATOM 95 O ASN 30 12.511 32.830 25.751 1.00 0.00 ATOM 96 C ASN 30 13.479 33.578 25.630 1.00 0.00 ATOM 97 N LYS 31 13.414 34.894 25.429 1.00 0.00 ATOM 98 CA LYS 31 12.134 35.607 25.330 1.00 0.00 ATOM 99 CB LYS 31 12.370 37.109 25.159 1.00 0.00 ATOM 100 CG LYS 31 12.916 37.804 26.399 1.00 0.00 ATOM 101 CD LYS 31 13.124 39.292 26.153 1.00 0.00 ATOM 102 CE LYS 31 13.693 39.982 27.384 1.00 0.00 ATOM 103 NZ LYS 31 13.934 41.431 27.147 1.00 0.00 ATOM 104 O LYS 31 10.176 34.612 24.341 1.00 0.00 ATOM 105 C LYS 31 11.309 35.056 24.165 1.00 0.00 ATOM 106 N ALA 32 11.984 34.878 23.020 1.00 0.00 ATOM 107 CA ALA 32 11.351 34.300 21.826 1.00 0.00 ATOM 108 CB ALA 32 12.303 34.384 20.632 1.00 0.00 ATOM 109 O ALA 32 9.852 32.444 21.576 1.00 0.00 ATOM 110 C ALA 32 10.909 32.850 22.048 1.00 0.00 ATOM 111 N ILE 33 11.677 32.098 22.830 1.00 0.00 ATOM 112 CA ILE 33 11.361 30.702 23.171 1.00 0.00 ATOM 113 CB ILE 33 12.550 30.006 23.861 1.00 0.00 ATOM 114 CG1 ILE 33 13.713 29.839 22.880 1.00 0.00 ATOM 115 CG2 ILE 33 12.125 28.658 24.422 1.00 0.00 ATOM 116 CD1 ILE 33 15.006 29.410 23.533 1.00 0.00 ATOM 117 O ILE 33 9.200 29.912 23.752 1.00 0.00 ATOM 118 C ILE 33 10.138 30.637 24.079 1.00 0.00 ATOM 119 N ALA 34 10.079 31.513 25.071 1.00 0.00 ATOM 120 CA ALA 34 8.910 31.557 25.959 1.00 0.00 ATOM 121 CB ALA 34 9.226 32.545 27.081 1.00 0.00 ATOM 122 O ALA 34 6.588 31.339 25.350 1.00 0.00 ATOM 123 C ALA 34 7.655 31.925 25.163 1.00 0.00 ATOM 124 N SER 35 7.792 32.863 24.231 1.00 0.00 ATOM 125 CA SER 35 6.697 33.241 23.337 1.00 0.00 ATOM 126 CB SER 35 6.984 34.587 22.700 1.00 0.00 ATOM 127 OG SER 35 7.035 35.618 23.648 1.00 0.00 ATOM 128 O SER 35 5.384 32.253 21.538 1.00 0.00 ATOM 129 C SER 35 6.412 32.210 22.221 1.00 0.00 ATOM 130 N GLY 36 7.351 31.285 22.038 1.00 0.00 ATOM 131 CA GLY 36 7.323 30.218 21.020 1.00 0.00 ATOM 132 O GLY 36 7.274 29.998 18.647 1.00 0.00 ATOM 133 C GLY 36 7.493 30.732 19.587 1.00 0.00 ATOM 134 N THR 37 7.952 31.979 19.453 1.00 0.00 ATOM 135 CA THR 37 8.189 32.602 18.135 1.00 0.00 ATOM 136 CB THR 37 8.659 34.061 18.275 1.00 0.00 ATOM 137 CG2 THR 37 7.552 34.925 18.859 1.00 0.00 ATOM 138 OG1 THR 37 9.806 34.115 19.134 1.00 0.00 ATOM 139 O THR 37 8.916 31.223 16.306 1.00 0.00 ATOM 140 C THR 37 9.229 31.799 17.352 1.00 0.00 ATOM 141 N VAL 38 10.440 31.705 17.909 1.00 0.00 ATOM 142 CA VAL 38 11.540 30.947 17.284 1.00 0.00 ATOM 143 CB VAL 38 12.855 31.108 18.070 1.00 0.00 ATOM 144 CG1 VAL 38 13.414 32.512 17.889 1.00 0.00 ATOM 145 CG2 VAL 38 12.635 30.810 19.545 1.00 0.00 ATOM 146 O VAL 38 11.538 28.830 16.152 1.00 0.00 ATOM 147 C VAL 38 11.237 29.443 17.162 1.00 0.00 ATOM 148 N GLN 39 10.424 28.948 18.080 1.00 0.00 ATOM 149 CA GLN 39 9.967 27.540 18.029 1.00 0.00 ATOM 150 CB GLN 39 9.252 27.161 19.329 1.00 0.00 ATOM 151 CG GLN 39 10.107 27.312 20.576 1.00 0.00 ATOM 152 CD GLN 39 11.339 26.428 20.543 1.00 0.00 ATOM 153 OE1 GLN 39 11.263 25.245 20.201 1.00 0.00 ATOM 154 NE2 GLN 39 12.483 26.996 20.904 1.00 0.00 ATOM 155 O GLN 39 9.198 26.280 16.142 1.00 0.00 ATOM 156 C GLN 39 9.031 27.254 16.855 1.00 0.00 ATOM 157 N ARG 40 8.102 28.176 16.623 1.00 0.00 ATOM 158 CA ARG 40 7.194 28.039 15.475 1.00 0.00 ATOM 159 CB ARG 40 6.013 28.996 15.559 1.00 0.00 ATOM 160 CG ARG 40 4.992 28.659 16.633 1.00 0.00 ATOM 161 CD ARG 40 3.885 29.641 16.756 1.00 0.00 ATOM 162 NE ARG 40 2.912 29.328 17.790 1.00 0.00 ATOM 163 CZ ARG 40 1.881 30.122 18.137 1.00 0.00 ATOM 164 NH1 ARG 40 1.706 31.292 17.566 1.00 0.00 ATOM 165 NH2 ARG 40 1.063 29.704 19.087 1.00 0.00 ATOM 166 O ARG 40 7.723 27.407 13.224 1.00 0.00 ATOM 167 C ARG 40 7.927 28.191 14.134 1.00 0.00 ATOM 168 N ALA 41 8.892 29.103 14.157 1.00 0.00 ATOM 169 CA ALA 41 9.897 29.279 13.089 1.00 0.00 ATOM 170 CB ALA 41 10.894 30.280 13.622 1.00 0.00 ATOM 171 O ALA 41 11.018 27.670 11.656 1.00 0.00 ATOM 172 C ALA 41 10.682 27.990 12.798 1.00 0.00 ATOM 173 N ASP 42 11.028 27.303 13.872 1.00 0.00 ATOM 174 CA ASP 42 11.780 26.046 13.807 1.00 0.00 ATOM 175 CB ASP 42 12.475 25.772 15.140 1.00 0.00 ATOM 176 CG ASP 42 13.455 24.603 15.033 1.00 0.00 ATOM 177 OD1 ASP 42 14.412 24.750 14.238 1.00 0.00 ATOM 178 OD2 ASP 42 13.254 23.644 15.802 1.00 0.00 ATOM 179 O ASP 42 11.346 23.831 13.101 1.00 0.00 ATOM 180 C ASP 42 10.863 24.876 13.476 1.00 0.00 ATOM 181 N GLY 43 9.552 25.044 13.613 1.00 0.00 ATOM 182 CA GLY 43 8.560 23.968 13.456 1.00 0.00 ATOM 183 O GLY 43 8.343 21.738 14.341 1.00 0.00 ATOM 184 C GLY 43 8.710 22.894 14.546 1.00 0.00 ATOM 185 N SER 44 9.069 23.316 15.754 1.00 0.00 ATOM 186 CA SER 44 9.180 22.383 16.878 1.00 0.00 ATOM 187 CB SER 44 10.316 21.408 16.638 1.00 0.00 ATOM 188 OG SER 44 10.497 20.535 17.718 1.00 0.00 ATOM 189 O SER 44 10.147 24.131 18.237 1.00 0.00 ATOM 190 C SER 44 9.386 23.167 18.178 1.00 0.00 ATOM 191 N ILE 45 8.605 22.805 19.182 1.00 0.00 ATOM 192 CA ILE 45 8.680 23.487 20.494 1.00 0.00 ATOM 193 CB ILE 45 7.278 23.818 21.039 1.00 0.00 ATOM 194 CG1 ILE 45 6.537 24.748 20.075 1.00 0.00 ATOM 195 CG2 ILE 45 7.380 24.448 22.419 1.00 0.00 ATOM 196 CD1 ILE 45 5.079 24.951 20.422 1.00 0.00 ATOM 197 O ILE 45 8.994 21.513 21.907 1.00 0.00 ATOM 198 C ILE 45 9.437 22.579 21.464 1.00 0.00 ATOM 199 N GLN 46 10.572 23.097 21.890 1.00 0.00 ATOM 200 CA GLN 46 11.410 22.434 22.908 1.00 0.00 ATOM 201 CB GLN 46 12.855 22.839 22.707 1.00 0.00 ATOM 202 CG GLN 46 13.439 22.285 21.423 1.00 0.00 ATOM 203 CD GLN 46 14.918 22.663 21.282 1.00 0.00 ATOM 204 OE1 GLN 46 15.595 23.167 22.167 1.00 0.00 ATOM 205 NE2 GLN 46 15.411 22.458 20.092 1.00 0.00 ATOM 206 O GLN 46 11.186 22.007 25.277 1.00 0.00 ATOM 207 C GLN 46 10.980 22.774 24.333 1.00 0.00 ATOM 208 N ASN 47 10.358 23.947 24.473 1.00 0.00 ATOM 209 CA ASN 47 9.850 24.430 25.755 1.00 0.00 ATOM 210 CB ASN 47 8.663 23.611 26.226 1.00 0.00 ATOM 211 CG ASN 47 7.857 24.276 27.307 1.00 0.00 ATOM 212 ND2 ASN 47 7.295 23.470 28.171 1.00 0.00 ATOM 213 OD1 ASN 47 7.805 25.509 27.400 1.00 0.00 ATOM 214 O ASN 47 10.744 23.909 27.940 1.00 0.00 ATOM 215 C ASN 47 10.928 24.444 26.844 1.00 0.00 ATOM 216 N GLN 48 12.095 24.962 26.437 1.00 0.00 ATOM 217 CA GLN 48 13.228 25.113 27.352 1.00 0.00 ATOM 218 CB GLN 48 14.111 23.863 27.325 1.00 0.00 ATOM 219 CG GLN 48 14.777 23.600 25.986 1.00 0.00 ATOM 220 CD GLN 48 15.598 22.325 25.987 1.00 0.00 ATOM 221 OE1 GLN 48 15.801 21.702 27.033 1.00 0.00 ATOM 222 NE2 GLN 48 16.079 21.929 24.814 1.00 0.00 ATOM 223 O GLN 48 14.340 26.659 25.884 1.00 0.00 ATOM 224 C GLN 48 14.108 26.330 27.048 1.00 0.00 ATOM 225 N SER 49 14.612 26.908 28.133 1.00 0.00 ATOM 226 CA SER 49 15.527 28.048 28.038 1.00 0.00 ATOM 227 CB SER 49 15.461 28.877 29.306 1.00 0.00 ATOM 228 OG SER 49 15.958 28.181 30.416 1.00 0.00 ATOM 229 O SER 49 17.335 26.455 27.946 1.00 0.00 ATOM 230 C SER 49 16.972 27.623 27.777 1.00 0.00 ATOM 231 N LEU 50 17.748 28.560 27.236 1.00 0.00 ATOM 232 CA LEU 50 19.160 28.299 26.938 1.00 0.00 ATOM 233 CB LEU 50 19.455 28.440 25.440 1.00 0.00 ATOM 234 CG LEU 50 18.568 27.578 24.538 1.00 0.00 ATOM 235 CD1 LEU 50 18.967 27.764 23.069 1.00 0.00 ATOM 236 CD2 LEU 50 18.686 26.106 24.888 1.00 0.00 ATOM 237 O LEU 50 19.703 30.455 27.792 1.00 0.00 ATOM 238 C LEU 50 20.055 29.273 27.687 1.00 0.00 ATOM 239 N HIS 51 21.217 28.789 28.112 1.00 0.00 ATOM 240 CA HIS 51 22.232 29.650 28.744 1.00 0.00 ATOM 241 CB HIS 51 22.985 28.885 29.838 1.00 0.00 ATOM 242 CG HIS 51 23.918 29.742 30.637 1.00 0.00 ATOM 243 CD2 HIS 51 24.099 31.084 30.658 1.00 0.00 ATOM 244 ND1 HIS 51 24.806 29.220 31.553 1.00 0.00 ATOM 245 CE1 HIS 51 25.496 30.204 32.102 1.00 0.00 ATOM 246 NE2 HIS 51 25.085 31.344 31.577 1.00 0.00 ATOM 247 O HIS 51 23.440 31.395 27.669 1.00 0.00 ATOM 248 C HIS 51 23.218 30.193 27.730 1.00 0.00 ATOM 249 N GLU 52 23.819 29.273 26.994 1.00 0.00 ATOM 250 CA GLU 52 24.752 29.645 25.936 1.00 0.00 ATOM 251 CB GLU 52 26.196 29.503 26.422 1.00 0.00 ATOM 252 CG GLU 52 26.566 30.424 27.576 1.00 0.00 ATOM 253 CD GLU 52 28.002 30.242 27.981 1.00 0.00 ATOM 254 OE1 GLU 52 28.661 29.408 27.407 1.00 0.00 ATOM 255 OE2 GLU 52 28.473 31.012 28.785 1.00 0.00 ATOM 256 O GLU 52 23.921 27.720 24.762 1.00 0.00 ATOM 257 C GLU 52 24.521 28.793 24.696 1.00 0.00 ATOM 258 N ALA 53 24.741 29.445 23.555 1.00 0.00 ATOM 259 CA ALA 53 24.440 28.834 22.258 1.00 0.00 ATOM 260 CB ALA 53 22.958 29.026 21.944 1.00 0.00 ATOM 261 O ALA 53 25.810 30.559 21.249 1.00 0.00 ATOM 262 C ALA 53 25.324 29.430 21.156 1.00 0.00 ATOM 263 N LEU 54 25.562 28.617 20.133 1.00 0.00 ATOM 264 CA LEU 54 26.328 29.068 18.968 1.00 0.00 ATOM 265 CB LEU 54 27.422 28.049 18.627 1.00 0.00 ATOM 266 CG LEU 54 28.301 27.614 19.807 1.00 0.00 ATOM 267 CD1 LEU 54 29.157 26.420 19.409 1.00 0.00 ATOM 268 CD2 LEU 54 29.174 28.781 20.248 1.00 0.00 ATOM 269 O LEU 54 24.288 28.714 17.738 1.00 0.00 ATOM 270 C LEU 54 25.377 29.279 17.794 1.00 0.00 ATOM 271 N ILE 55 25.803 30.131 16.879 1.00 0.00 ATOM 272 CA ILE 55 25.007 30.478 15.692 1.00 0.00 ATOM 273 CB ILE 55 24.406 31.891 15.808 1.00 0.00 ATOM 274 CG1 ILE 55 23.358 32.117 14.715 1.00 0.00 ATOM 275 CG2 ILE 55 25.502 32.943 15.725 1.00 0.00 ATOM 276 CD1 ILE 55 22.508 33.348 14.930 1.00 0.00 ATOM 277 O ILE 55 26.973 30.899 14.350 1.00 0.00 ATOM 278 C ILE 55 25.849 30.394 14.419 1.00 0.00 ATOM 279 N THR 56 25.221 29.858 13.388 1.00 0.00 ATOM 280 CA THR 56 25.842 29.806 12.059 1.00 0.00 ATOM 281 CB THR 56 25.819 28.382 11.477 1.00 0.00 ATOM 282 CG2 THR 56 26.653 28.323 10.189 1.00 0.00 ATOM 283 OG1 THR 56 26.355 27.451 12.414 1.00 0.00 ATOM 284 O THR 56 23.873 30.437 10.872 1.00 0.00 ATOM 285 C THR 56 25.041 30.706 11.132 1.00 0.00 ATOM 286 N ARG 57 25.737 31.626 10.475 1.00 0.00 ATOM 287 CA ARG 57 25.090 32.576 9.553 1.00 0.00 ATOM 288 CB ARG 57 26.037 33.682 9.110 1.00 0.00 ATOM 289 CG ARG 57 26.390 34.692 10.189 1.00 0.00 ATOM 290 CD ARG 57 27.360 35.732 9.761 1.00 0.00 ATOM 291 NE ARG 57 27.721 36.683 10.799 1.00 0.00 ATOM 292 CZ ARG 57 28.624 37.672 10.650 1.00 0.00 ATOM 293 NH1 ARG 57 29.287 37.821 9.525 1.00 0.00 ATOM 294 NH2 ARG 57 28.845 38.476 11.676 1.00 0.00 ATOM 295 O ARG 57 23.308 32.217 8.014 1.00 0.00 ATOM 296 C ARG 57 24.451 31.917 8.326 1.00 0.00 ATOM 297 N ASP 58 25.201 30.998 7.725 1.00 0.00 ATOM 298 CA ASP 58 24.744 30.303 6.513 1.00 0.00 ATOM 299 CB ASP 58 25.915 29.593 5.828 1.00 0.00 ATOM 300 CG ASP 58 26.896 30.527 5.134 1.00 0.00 ATOM 301 OD1 ASP 58 26.571 31.677 4.961 1.00 0.00 ATOM 302 OD2 ASP 58 28.018 30.129 4.924 1.00 0.00 ATOM 303 O ASP 58 22.571 29.331 6.192 1.00 0.00 ATOM 304 C ASP 58 23.639 29.297 6.823 1.00 0.00 ATOM 305 N ARG 59 23.844 28.535 7.884 1.00 0.00 ATOM 306 CA ARG 59 22.817 27.587 8.359 1.00 0.00 ATOM 307 CB ARG 59 23.357 26.643 9.423 1.00 0.00 ATOM 308 CG ARG 59 24.340 25.601 8.914 1.00 0.00 ATOM 309 CD ARG 59 24.919 24.737 9.974 1.00 0.00 ATOM 310 NE ARG 59 25.873 23.750 9.492 1.00 0.00 ATOM 311 CZ ARG 59 26.602 22.940 10.284 1.00 0.00 ATOM 312 NH1 ARG 59 26.519 23.020 11.595 1.00 0.00 ATOM 313 NH2 ARG 59 27.422 22.078 9.710 1.00 0.00 ATOM 314 O ARG 59 20.440 27.746 8.871 1.00 0.00 ATOM 315 C ARG 59 21.551 28.286 8.854 1.00 0.00 ATOM 316 N LYS 60 21.747 29.476 9.400 1.00 0.00 ATOM 317 CA LYS 60 20.666 30.294 9.987 1.00 0.00 ATOM 318 CB LYS 60 19.651 30.690 8.913 1.00 0.00 ATOM 319 CG LYS 60 20.235 31.504 7.766 1.00 0.00 ATOM 320 CD LYS 60 19.152 31.943 6.792 1.00 0.00 ATOM 321 CE LYS 60 19.746 32.666 5.591 1.00 0.00 ATOM 322 NZ LYS 60 18.697 33.105 4.631 1.00 0.00 ATOM 323 O LYS 60 18.761 29.719 11.371 1.00 0.00 ATOM 324 C LYS 60 19.949 29.559 11.133 1.00 0.00 ATOM 325 N GLN 61 20.715 28.715 11.837 1.00 0.00 ATOM 326 CA GLN 61 20.200 27.969 12.996 1.00 0.00 ATOM 327 CB GLN 61 20.055 26.483 12.656 1.00 0.00 ATOM 328 CG GLN 61 19.028 26.190 11.575 1.00 0.00 ATOM 329 CD GLN 61 18.896 24.705 11.292 1.00 0.00 ATOM 330 OE1 GLN 61 19.742 24.109 10.619 1.00 0.00 ATOM 331 NE2 GLN 61 17.828 24.099 11.799 1.00 0.00 ATOM 332 O GLN 61 22.343 28.327 14.039 1.00 0.00 ATOM 333 C GLN 61 21.127 28.150 14.187 1.00 0.00 ATOM 334 N VAL 62 20.507 28.104 15.364 1.00 0.00 ATOM 335 CA VAL 62 21.283 28.221 16.600 1.00 0.00 ATOM 336 CB VAL 62 20.642 29.230 17.552 1.00 0.00 ATOM 337 CG1 VAL 62 21.324 29.268 18.919 1.00 0.00 ATOM 338 CG2 VAL 62 20.558 30.647 16.973 1.00 0.00 ATOM 339 O VAL 62 20.408 26.129 17.447 1.00 0.00 ATOM 340 C VAL 62 21.391 26.824 17.228 1.00 0.00 ATOM 341 N PHE 63 22.629 26.517 17.596 1.00 0.00 ATOM 342 CA PHE 63 22.967 25.257 18.263 1.00 0.00 ATOM 343 CB PHE 63 24.144 24.579 17.560 1.00 0.00 ATOM 344 CG PHE 63 23.898 24.292 16.107 1.00 0.00 ATOM 345 CD1 PHE 63 23.938 25.312 15.167 1.00 0.00 ATOM 346 CD2 PHE 63 23.625 23.003 15.675 1.00 0.00 ATOM 347 CE1 PHE 63 23.712 25.049 13.830 1.00 0.00 ATOM 348 CE2 PHE 63 23.400 22.736 14.338 1.00 0.00 ATOM 349 CZ PHE 63 23.443 23.762 13.415 1.00 0.00 ATOM 350 O PHE 63 24.250 26.202 20.086 1.00 0.00 ATOM 351 C PHE 63 23.292 25.507 19.738 1.00 0.00 ATOM 352 N ARG 64 22.394 25.046 20.602 1.00 0.00 ATOM 353 CA ARG 64 22.526 25.165 22.069 1.00 0.00 ATOM 354 CB ARG 64 21.298 24.641 22.800 1.00 0.00 ATOM 355 CG ARG 64 21.008 23.165 22.586 1.00 0.00 ATOM 356 CD ARG 64 19.847 22.651 23.356 1.00 0.00 ATOM 357 NE ARG 64 19.620 21.221 23.223 1.00 0.00 ATOM 358 CZ ARG 64 20.269 20.275 23.928 1.00 0.00 ATOM 359 NH1 ARG 64 21.209 20.597 24.789 1.00 0.00 ATOM 360 NH2 ARG 64 19.952 19.009 23.716 1.00 0.00 ATOM 361 O ARG 64 24.305 23.504 22.059 1.00 0.00 ATOM 362 C ARG 64 23.804 24.493 22.598 1.00 0.00 ATOM 363 N ILE 65 24.275 25.062 23.691 1.00 0.00 ATOM 364 CA ILE 65 25.469 24.550 24.396 1.00 0.00 ATOM 365 CB ILE 65 26.481 25.675 24.682 1.00 0.00 ATOM 366 CG1 ILE 65 26.961 26.307 23.373 1.00 0.00 ATOM 367 CG2 ILE 65 27.660 25.140 25.481 1.00 0.00 ATOM 368 CD1 ILE 65 27.787 27.559 23.565 1.00 0.00 ATOM 369 O ILE 65 24.491 24.572 26.585 1.00 0.00 ATOM 370 C ILE 65 24.980 23.894 25.699 1.00 0.00 ATOM 371 N GLU 66 25.318 22.619 25.837 1.00 0.00 ATOM 372 CA GLU 66 24.958 21.856 27.043 1.00 0.00 ATOM 373 CB GLU 66 24.330 20.530 26.644 1.00 0.00 ATOM 374 CG GLU 66 23.780 19.782 27.866 1.00 0.00 ATOM 375 CD GLU 66 23.068 18.510 27.426 1.00 0.00 ATOM 376 OE1 GLU 66 22.008 18.649 26.779 1.00 0.00 ATOM 377 OE2 GLU 66 23.555 17.425 27.772 1.00 0.00 ATOM 378 O GLU 66 27.108 20.936 27.571 1.00 0.00 ATOM 379 C GLU 66 26.157 21.631 27.952 1.00 0.00 ATOM 380 N ASP 67 26.150 22.321 29.088 1.00 0.00 ATOM 381 CA ASP 67 27.216 22.171 30.112 1.00 0.00 ATOM 382 CB ASP 67 27.172 20.772 30.731 1.00 0.00 ATOM 383 CG ASP 67 25.908 20.476 31.527 1.00 0.00 ATOM 384 OD1 ASP 67 25.555 21.273 32.363 1.00 0.00 ATOM 385 OD2 ASP 67 25.223 19.540 31.188 1.00 0.00 ATOM 386 O ASP 67 29.471 21.573 29.470 1.00 0.00 ATOM 387 C ASP 67 28.592 22.441 29.499 1.00 0.00 ATOM 388 N SER 68 28.679 23.548 28.766 1.00 0.00 ATOM 389 CA SER 68 29.931 23.954 28.074 1.00 0.00 ATOM 390 CB SER 68 31.064 24.076 29.074 1.00 0.00 ATOM 391 OG SER 68 30.805 25.053 30.045 1.00 0.00 ATOM 392 O SER 68 31.480 23.083 26.424 1.00 0.00 ATOM 393 C SER 68 30.362 22.999 26.949 1.00 0.00 ATOM 394 N ILE 69 29.436 22.170 26.507 1.00 0.00 ATOM 395 CA ILE 69 29.628 21.263 25.355 1.00 0.00 ATOM 396 CB ILE 69 29.453 19.790 25.759 1.00 0.00 ATOM 397 CG1 ILE 69 30.458 19.424 26.860 1.00 0.00 ATOM 398 CG2 ILE 69 29.605 18.881 24.524 1.00 0.00 ATOM 399 CD1 ILE 69 30.218 18.068 27.535 1.00 0.00 ATOM 400 O ILE 69 27.406 21.419 24.430 1.00 0.00 ATOM 401 C ILE 69 28.613 21.664 24.284 1.00 0.00 ATOM 402 N PRO 70 29.068 22.331 23.224 1.00 0.00 ATOM 403 CA PRO 70 28.182 22.728 22.114 1.00 0.00 ATOM 404 CB PRO 70 29.054 23.574 21.204 1.00 0.00 ATOM 405 CG PRO 70 30.149 24.124 22.121 1.00 0.00 ATOM 406 CD PRO 70 30.365 23.028 23.167 1.00 0.00 ATOM 407 O PRO 70 28.321 20.590 20.990 1.00 0.00 ATOM 408 C PRO 70 27.612 21.503 21.398 1.00 0.00 ATOM 409 N VAL 71 26.301 21.540 21.188 1.00 0.00 ATOM 410 CA VAL 71 25.586 20.443 20.503 1.00 0.00 ATOM 411 CB VAL 71 24.258 20.107 21.208 1.00 0.00 ATOM 412 CG1 VAL 71 23.537 18.984 20.477 1.00 0.00 ATOM 413 CG2 VAL 71 24.506 19.725 22.658 1.00 0.00 ATOM 414 O VAL 71 24.380 21.591 18.743 1.00 0.00 ATOM 415 C VAL 71 25.333 20.860 19.042 1.00 0.00 ATOM 416 N LEU 72 26.197 20.383 18.163 1.00 0.00 ATOM 417 CA LEU 72 26.048 20.664 16.723 1.00 0.00 ATOM 418 CB LEU 72 27.426 20.740 16.052 1.00 0.00 ATOM 419 CG LEU 72 28.369 21.809 16.616 1.00 0.00 ATOM 420 CD1 LEU 72 29.707 21.760 15.892 1.00 0.00 ATOM 421 CD2 LEU 72 27.727 23.181 16.470 1.00 0.00 ATOM 422 O LEU 72 25.643 18.823 15.215 1.00 0.00 ATOM 423 C LEU 72 25.178 19.603 16.037 1.00 0.00 ATOM 424 N LEU 73 23.907 19.615 16.412 1.00 0.00 ATOM 425 CA LEU 73 22.938 18.670 15.837 1.00 0.00 ATOM 426 CB LEU 73 22.373 17.714 16.871 1.00 0.00 ATOM 427 CG LEU 73 23.403 16.748 17.436 1.00 0.00 ATOM 428 CD1 LEU 73 22.624 15.916 18.437 1.00 0.00 ATOM 429 CD2 LEU 73 23.997 15.815 16.372 1.00 0.00 ATOM 430 O LEU 73 21.169 20.241 15.871 1.00 0.00 ATOM 431 C LEU 73 21.781 19.421 15.190 1.00 0.00 ATOM 432 N PRO 74 21.631 19.290 13.874 1.00 0.00 ATOM 433 CA PRO 74 20.576 19.987 13.125 1.00 0.00 ATOM 434 CB PRO 74 20.741 19.468 11.696 1.00 0.00 ATOM 435 CG PRO 74 22.224 19.148 11.599 1.00 0.00 ATOM 436 CD PRO 74 22.521 18.539 12.964 1.00 0.00 ATOM 437 O PRO 74 18.299 20.526 13.607 1.00 0.00 ATOM 438 C PRO 74 19.187 19.691 13.696 1.00 0.00 ATOM 439 N GLU 75 19.046 18.515 14.317 1.00 0.00 ATOM 440 CA GLU 75 17.801 18.086 14.983 1.00 0.00 ATOM 441 CB GLU 75 17.833 16.583 15.264 1.00 0.00 ATOM 442 CG GLU 75 17.755 15.708 14.020 1.00 0.00 ATOM 443 CD GLU 75 17.878 14.251 14.369 1.00 0.00 ATOM 444 OE1 GLU 75 18.065 13.949 15.523 1.00 0.00 ATOM 445 OE2 GLU 75 17.674 13.434 13.502 1.00 0.00 ATOM 446 O GLU 75 16.438 19.253 16.584 1.00 0.00 ATOM 447 C GLU 75 17.553 18.846 16.286 1.00 0.00 ATOM 448 N GLU 76 18.625 19.268 16.946 1.00 0.00 ATOM 449 CA GLU 76 18.530 20.104 18.164 1.00 0.00 ATOM 450 CB GLU 76 19.681 19.766 19.111 1.00 0.00 ATOM 451 CG GLU 76 19.584 18.333 19.635 1.00 0.00 ATOM 452 CD GLU 76 18.286 18.174 20.423 1.00 0.00 ATOM 453 OE1 GLU 76 18.184 18.917 21.427 1.00 0.00 ATOM 454 OE2 GLU 76 17.394 17.440 19.954 1.00 0.00 ATOM 455 O GLU 76 18.217 22.432 18.726 1.00 0.00 ATOM 456 C GLU 76 18.524 21.616 17.872 1.00 0.00 ATOM 457 N ALA 77 19.034 21.939 16.677 1.00 0.00 ATOM 458 CA ALA 77 19.155 23.338 16.225 1.00 0.00 ATOM 459 CB ALA 77 19.851 23.377 14.856 1.00 0.00 ATOM 460 O ALA 77 16.812 23.355 15.734 1.00 0.00 ATOM 461 C ALA 77 17.782 23.991 16.111 1.00 0.00 ATOM 462 N ILE 78 17.756 25.262 16.482 1.00 0.00 ATOM 463 CA ILE 78 16.516 26.057 16.384 1.00 0.00 ATOM 464 CB ILE 78 16.174 26.737 17.722 1.00 0.00 ATOM 465 CG1 ILE 78 15.949 25.688 18.813 1.00 0.00 ATOM 466 CG2 ILE 78 14.947 27.622 17.569 1.00 0.00 ATOM 467 CD1 ILE 78 15.832 26.267 20.203 1.00 0.00 ATOM 468 O ILE 78 17.706 27.823 15.234 1.00 0.00 ATOM 469 C ILE 78 16.716 27.099 15.270 1.00 0.00 ATOM 470 N ALA 79 15.758 27.128 14.354 1.00 0.00 ATOM 471 CA ALA 79 15.783 28.055 13.209 1.00 0.00 ATOM 472 CB ALA 79 14.650 27.693 12.250 1.00 0.00 ATOM 473 O ALA 79 14.787 29.783 14.561 1.00 0.00 ATOM 474 C ALA 79 15.615 29.489 13.712 1.00 0.00 ATOM 475 N THR 80 16.470 30.375 13.193 1.00 0.00 ATOM 476 CA THR 80 16.470 31.807 13.572 1.00 0.00 ATOM 477 CB THR 80 17.715 32.526 13.059 1.00 0.00 ATOM 478 CG2 THR 80 18.959 32.038 13.786 1.00 0.00 ATOM 479 OG1 THR 80 17.809 32.396 11.639 1.00 0.00 ATOM 480 O THR 80 14.754 32.099 11.982 1.00 0.00 ATOM 481 C THR 80 15.275 32.547 12.987 1.00 0.00 ATOM 482 N ILE 81 14.971 33.733 13.479 1.00 0.00 ATOM 483 CA ILE 81 13.930 34.597 12.891 1.00 0.00 ATOM 484 CB ILE 81 12.741 34.783 13.851 1.00 0.00 ATOM 485 CG1 ILE 81 12.087 33.433 14.157 1.00 0.00 ATOM 486 CG2 ILE 81 11.725 35.748 13.259 1.00 0.00 ATOM 487 CD1 ILE 81 11.057 33.491 15.263 1.00 0.00 ATOM 488 O ILE 81 15.105 36.600 13.439 1.00 0.00 ATOM 489 C ILE 81 14.587 35.941 12.557 1.00 0.00 ATOM 490 N GLN 82 14.295 36.392 11.334 1.00 0.00 ATOM 491 CA GLN 82 14.736 37.689 10.781 1.00 0.00 ATOM 492 CB GLN 82 14.058 37.955 9.435 1.00 0.00 ATOM 493 CG GLN 82 14.487 39.252 8.767 1.00 0.00 ATOM 494 CD GLN 82 13.807 39.465 7.428 1.00 0.00 ATOM 495 OE1 GLN 82 12.945 38.683 7.022 1.00 0.00 ATOM 496 NE2 GLN 82 14.197 40.527 6.732 1.00 0.00 ATOM 497 O GLN 82 15.312 39.581 12.151 1.00 0.00 ATOM 498 C GLN 82 14.417 38.811 11.773 1.00 0.00 ATOM 499 N ILE 83 13.169 38.811 12.224 1.00 0.00 ATOM 500 CA ILE 83 12.617 39.787 13.176 1.00 0.00 ATOM 501 CB ILE 83 11.105 39.584 13.381 1.00 0.00 ATOM 502 CG1 ILE 83 10.342 39.918 12.096 1.00 0.00 ATOM 503 CG2 ILE 83 10.605 40.437 14.537 1.00 0.00 ATOM 504 CD1 ILE 83 8.893 39.487 12.117 1.00 0.00 ATOM 505 O ILE 83 13.668 40.670 15.162 1.00 0.00 ATOM 506 C ILE 83 13.349 39.669 14.524 1.00 0.00 ATOM 507 N ALA 84 13.356 38.443 15.041 1.00 0.00 ATOM 508 CA ALA 84 14.000 38.158 16.335 1.00 0.00 ATOM 509 CB ALA 84 13.843 36.681 16.702 1.00 0.00 ATOM 510 O ALA 84 16.146 38.338 15.270 1.00 0.00 ATOM 511 C ALA 84 15.483 38.530 16.277 1.00 0.00 ATOM 512 N ASN 85 15.973 39.049 17.377 1.00 0.00 ATOM 513 CA ASN 85 17.381 39.458 17.546 1.00 0.00 ATOM 514 CB ASN 85 17.490 40.780 18.282 1.00 0.00 ATOM 515 CG ASN 85 16.904 41.942 17.531 1.00 0.00 ATOM 516 ND2 ASN 85 15.942 42.583 18.142 1.00 0.00 ATOM 517 OD1 ASN 85 17.368 42.301 16.441 1.00 0.00 ATOM 518 O ASN 85 17.711 37.772 19.255 1.00 0.00 ATOM 519 C ASN 85 18.167 38.360 18.277 1.00 0.00 ATOM 520 N PHE 86 19.313 38.073 17.694 1.00 0.00 ATOM 521 CA PHE 86 20.255 37.077 18.227 1.00 0.00 ATOM 522 CB PHE 86 20.389 35.898 17.261 1.00 0.00 ATOM 523 CG PHE 86 19.116 35.125 17.069 1.00 0.00 ATOM 524 CD1 PHE 86 18.121 35.598 16.224 1.00 0.00 ATOM 525 CD2 PHE 86 18.909 33.925 17.731 1.00 0.00 ATOM 526 CE1 PHE 86 16.949 34.887 16.046 1.00 0.00 ATOM 527 CE2 PHE 86 17.739 33.211 17.554 1.00 0.00 ATOM 528 CZ PHE 86 16.758 33.694 16.711 1.00 0.00 ATOM 529 O PHE 86 21.852 38.858 18.194 1.00 0.00 ATOM 530 C PHE 86 21.640 37.660 18.505 1.00 0.00 TER END