PFRMAT TS TARGET T0387 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 METHOD For T0387, all the core models were essentially indistinguisable, so METHOD the interesting task is to figure out how the C-terminal tail lies in METHOD the multimer. METHOD METHOD We were not certain whether this was a pair of dimers or a cyclic METHOD tetramer, but the dimers we constructed from existing templates had METHOD bad buried charges, so we believe it is a cyclic tetramer. We were METHOD unable to build a convincing tetramer, due to lack of appropriate METHOD tools and lack of time. Thus we are simply submitting monomers, METHOD knowing that the C-terminal tail is wrong. METHOD METHOD Model METHOD 1 T0387.MQAU1-opt3.pdb a metaserver model METHOD 2 T0387.try3-opt3.pdb a native SAM/undertaker model METHOD 3 T0387.MQAC1-opt3.pdb a metaserver model (from consensus scoring) METHOD 4 alignment T0387-1g9oA-t06-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m METHOD 5 alignment T0387-2ozfA-t06-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m METHOD REMARK 6 REMARK 6 T0387 model 1 Sat May 24 18:34:58 2008 MODEL 1 PARENT 2eej_A 2ocs_A 1i92_A 1gq4_A 1g9o_A REMARK 7 REMARK 7 ALLPARENTS 2eej_A 2ocs_A 1i92_A 1gq4_A 1g9o_A 1gq5_A ATOM 1 N SER 1 -6.113 4.017 6.046 1.00 0.00 ATOM 2 CA SER 1 -4.966 4.426 5.196 1.00 0.00 ATOM 3 CB SER 1 -4.573 5.872 5.484 1.00 0.00 ATOM 4 OG SER 1 -4.074 6.003 6.806 1.00 0.00 ATOM 5 O SER 1 -3.730 2.803 6.450 1.00 0.00 ATOM 6 C SER 1 -3.785 3.506 5.438 1.00 0.00 ATOM 7 N MET 2 -2.810 3.511 4.514 1.00 0.00 ATOM 8 CA MET 2 -1.641 2.652 4.654 1.00 0.00 ATOM 9 CB MET 2 -0.752 2.768 3.407 1.00 0.00 ATOM 10 CG MET 2 -1.386 2.173 2.156 1.00 0.00 ATOM 11 SD MET 2 -1.860 0.462 2.358 1.00 0.00 ATOM 12 CE MET 2 -0.251 -0.382 2.542 1.00 0.00 ATOM 13 O MET 2 -0.325 2.170 6.578 1.00 0.00 ATOM 14 C MET 2 -0.826 3.033 5.875 1.00 0.00 ATOM 15 N LYS 3 -0.595 4.329 6.072 1.00 0.00 ATOM 16 CA LYS 3 0.169 4.750 7.233 1.00 0.00 ATOM 17 CB LYS 3 0.710 6.173 7.043 1.00 0.00 ATOM 18 CG LYS 3 1.889 6.310 6.096 1.00 0.00 ATOM 19 CD LYS 3 1.482 6.193 4.636 1.00 0.00 ATOM 20 CE LYS 3 2.711 6.339 3.734 1.00 0.00 ATOM 21 NZ LYS 3 3.649 7.353 4.322 1.00 0.00 ATOM 22 O LYS 3 -1.955 4.910 8.327 1.00 0.00 ATOM 23 C LYS 3 -0.739 4.688 8.442 1.00 0.00 ATOM 24 N PRO 4 -0.182 4.406 9.623 1.00 0.00 ATOM 25 CA PRO 4 -0.963 4.333 10.884 1.00 0.00 ATOM 26 CB PRO 4 0.083 4.015 11.952 1.00 0.00 ATOM 27 CG PRO 4 1.145 3.280 11.194 1.00 0.00 ATOM 28 CD PRO 4 1.213 3.953 9.846 1.00 0.00 ATOM 29 O PRO 4 -1.083 6.744 11.179 1.00 0.00 ATOM 30 C PRO 4 -1.651 5.641 11.256 1.00 0.00 ATOM 31 N LYS 5 -2.952 5.509 11.668 1.00 0.00 ATOM 32 CA LYS 5 -3.801 6.583 12.144 1.00 0.00 ATOM 33 CB LYS 5 -4.874 6.875 11.092 1.00 0.00 ATOM 34 CG LYS 5 -4.328 7.376 9.762 1.00 0.00 ATOM 35 CD LYS 5 -3.849 8.816 9.859 1.00 0.00 ATOM 36 CE LYS 5 -3.323 9.315 8.527 1.00 0.00 ATOM 37 NZ LYS 5 -2.585 10.601 8.667 1.00 0.00 ATOM 38 O LYS 5 -4.960 5.082 13.598 1.00 0.00 ATOM 39 C LYS 5 -4.533 6.222 13.423 1.00 0.00 ATOM 40 N LEU 6 -4.709 7.186 14.317 1.00 0.00 ATOM 41 CA LEU 6 -5.412 6.945 15.569 1.00 0.00 ATOM 42 CB LEU 6 -4.788 7.757 16.706 1.00 0.00 ATOM 43 CG LEU 6 -3.325 7.451 17.035 1.00 0.00 ATOM 44 CD1 LEU 6 -2.804 8.400 18.101 1.00 0.00 ATOM 45 CD2 LEU 6 -3.179 6.028 17.552 1.00 0.00 ATOM 46 O LEU 6 -7.179 8.521 15.213 1.00 0.00 ATOM 47 C LEU 6 -6.875 7.351 15.454 1.00 0.00 ATOM 48 N CYS 7 -7.787 6.412 15.706 1.00 0.00 ATOM 49 CA CYS 7 -9.209 6.713 15.741 1.00 0.00 ATOM 50 CB CYS 7 -9.975 5.774 14.808 1.00 0.00 ATOM 51 SG CYS 7 -9.510 5.909 13.067 1.00 0.00 ATOM 52 O CYS 7 -9.496 5.564 17.823 1.00 0.00 ATOM 53 C CYS 7 -9.758 6.567 17.156 1.00 0.00 ATOM 54 N ARG 8 -10.351 7.636 17.678 1.00 0.00 ATOM 55 CA ARG 8 -10.920 7.611 19.034 1.00 0.00 ATOM 56 CB ARG 8 -10.344 8.201 20.076 1.00 0.00 ATOM 57 CG ARG 8 -11.333 8.233 21.266 1.00 0.00 ATOM 58 CD ARG 8 -11.290 9.459 22.133 1.00 0.00 ATOM 59 NE ARG 8 -12.173 9.201 23.273 1.00 0.00 ATOM 60 CZ ARG 8 -12.791 10.128 24.002 1.00 0.00 ATOM 61 NH1 ARG 8 -13.569 9.749 25.012 1.00 0.00 ATOM 62 NH2 ARG 8 -12.641 11.425 23.729 1.00 0.00 ATOM 63 O ARG 8 -13.120 8.239 18.289 1.00 0.00 ATOM 64 C ARG 8 -12.433 7.406 18.883 1.00 0.00 ATOM 65 N LEU 9 -12.946 6.314 19.440 1.00 0.00 ATOM 66 CA LEU 9 -14.372 6.020 19.356 1.00 0.00 ATOM 67 CB LEU 9 -14.618 4.600 18.843 1.00 0.00 ATOM 68 CG LEU 9 -14.545 4.405 17.327 1.00 0.00 ATOM 69 CD1 LEU 9 -13.211 4.893 16.785 1.00 0.00 ATOM 70 CD2 LEU 9 -14.694 2.933 16.967 1.00 0.00 ATOM 71 O LEU 9 -14.515 5.593 21.701 1.00 0.00 ATOM 72 C LEU 9 -15.027 6.137 20.720 1.00 0.00 ATOM 73 N ALA 10 -16.142 6.865 20.796 1.00 0.00 ATOM 74 CA ALA 10 -16.946 6.907 22.007 1.00 0.00 ATOM 75 CB ALA 10 -17.451 8.318 22.258 1.00 0.00 ATOM 76 O ALA 10 -18.847 6.066 20.846 1.00 0.00 ATOM 77 C ALA 10 -18.148 5.983 21.860 1.00 0.00 ATOM 78 N LYS 11 -18.355 5.038 22.785 1.00 0.00 ATOM 79 CA LYS 11 -19.426 4.051 22.680 1.00 0.00 ATOM 80 CB LYS 11 -19.373 3.081 23.862 1.00 0.00 ATOM 81 CG LYS 11 -20.392 1.955 23.786 1.00 0.00 ATOM 82 CD LYS 11 -20.227 0.982 24.942 1.00 0.00 ATOM 83 CE LYS 11 -21.256 -0.134 24.876 1.00 0.00 ATOM 84 NZ LYS 11 -21.096 -1.103 25.995 1.00 0.00 ATOM 85 O LYS 11 -21.192 5.451 23.529 1.00 0.00 ATOM 86 C LYS 11 -20.812 4.686 22.642 1.00 0.00 ATOM 87 N GLY 12 -21.622 4.238 21.683 1.00 0.00 ATOM 88 CA GLY 12 -22.975 4.744 21.528 1.00 0.00 ATOM 89 O GLY 12 -23.665 2.788 22.751 1.00 0.00 ATOM 90 C GLY 12 -23.996 3.738 22.036 1.00 0.00 ATOM 91 N GLU 13 -25.266 4.018 21.724 1.00 0.00 ATOM 92 CA GLU 13 -26.414 3.247 22.202 1.00 0.00 ATOM 93 CB GLU 13 -27.696 3.708 21.506 1.00 0.00 ATOM 94 CG GLU 13 -28.950 2.984 21.971 1.00 0.00 ATOM 95 CD GLU 13 -30.208 3.510 21.307 1.00 0.00 ATOM 96 OE1 GLU 13 -30.100 4.456 20.498 1.00 0.00 ATOM 97 OE2 GLU 13 -31.299 2.976 21.593 1.00 0.00 ATOM 98 O GLU 13 -26.536 0.979 22.852 1.00 0.00 ATOM 99 C GLU 13 -26.289 1.774 21.961 1.00 0.00 ATOM 100 N ASN 14 -25.862 1.365 20.740 1.00 0.00 ATOM 101 CA ASN 14 -25.735 -0.049 20.405 1.00 0.00 ATOM 102 CB ASN 14 -27.057 -0.503 19.632 1.00 0.00 ATOM 103 CG ASN 14 -27.429 0.452 18.511 1.00 0.00 ATOM 104 ND2 ASN 14 -28.651 0.309 18.007 1.00 0.00 ATOM 105 OD1 ASN 14 -26.634 1.296 18.096 1.00 0.00 ATOM 106 O ASN 14 -24.018 -1.643 19.874 1.00 0.00 ATOM 107 C ASN 14 -24.306 -0.581 20.424 1.00 0.00 ATOM 108 N GLY 15 -23.370 0.178 20.999 1.00 0.00 ATOM 109 CA GLY 15 -21.968 -0.198 20.989 1.00 0.00 ATOM 110 O GLY 15 -21.291 1.923 20.130 1.00 0.00 ATOM 111 C GLY 15 -21.128 0.712 20.122 1.00 0.00 ATOM 112 N TYR 16 -20.150 0.095 19.542 1.00 0.00 ATOM 113 CA TYR 16 -19.197 0.841 18.743 1.00 0.00 ATOM 114 CB TYR 16 -17.792 0.237 18.800 1.00 0.00 ATOM 115 CG TYR 16 -17.118 0.383 20.144 1.00 0.00 ATOM 116 CD1 TYR 16 -17.074 -0.682 21.037 1.00 0.00 ATOM 117 CD2 TYR 16 -16.524 1.581 20.517 1.00 0.00 ATOM 118 CE1 TYR 16 -16.459 -0.558 22.269 1.00 0.00 ATOM 119 CE2 TYR 16 -15.904 1.723 21.744 1.00 0.00 ATOM 120 CZ TYR 16 -15.877 0.638 22.621 1.00 0.00 ATOM 121 OH TYR 16 -15.264 0.764 23.847 1.00 0.00 ATOM 122 O TYR 16 -19.331 1.819 16.550 1.00 0.00 ATOM 123 C TYR 16 -19.599 0.856 17.272 1.00 0.00 ATOM 124 N GLY 17 -20.249 -0.222 16.826 1.00 0.00 ATOM 125 CA GLY 17 -20.802 -0.298 15.482 1.00 0.00 ATOM 126 O GLY 17 -19.785 -0.084 13.319 1.00 0.00 ATOM 127 C GLY 17 -19.811 -0.690 14.392 1.00 0.00 ATOM 128 N PHE 18 -18.996 -1.703 14.666 1.00 0.00 ATOM 129 CA PHE 18 -18.003 -2.170 13.692 1.00 0.00 ATOM 130 CB PHE 18 -16.598 -1.594 13.884 1.00 0.00 ATOM 131 CG PHE 18 -15.947 -2.002 15.174 1.00 0.00 ATOM 132 CD1 PHE 18 -15.154 -3.136 15.237 1.00 0.00 ATOM 133 CD2 PHE 18 -16.126 -1.254 16.325 1.00 0.00 ATOM 134 CE1 PHE 18 -14.554 -3.513 16.424 1.00 0.00 ATOM 135 CE2 PHE 18 -15.526 -1.632 17.511 1.00 0.00 ATOM 136 CZ PHE 18 -14.743 -2.755 17.565 1.00 0.00 ATOM 137 O PHE 18 -18.271 -4.301 14.785 1.00 0.00 ATOM 138 C PHE 18 -17.900 -3.704 13.774 1.00 0.00 ATOM 139 N HIS 19 -17.397 -4.328 12.713 1.00 0.00 ATOM 140 CA HIS 19 -17.253 -5.779 12.687 1.00 0.00 ATOM 141 CB HIS 19 -18.223 -6.402 11.682 1.00 0.00 ATOM 142 CG HIS 19 -19.666 -6.159 12.004 1.00 0.00 ATOM 143 CD2 HIS 19 -20.674 -5.195 11.586 1.00 0.00 ATOM 144 ND1 HIS 19 -20.372 -6.939 12.893 1.00 0.00 ATOM 145 CE1 HIS 19 -21.632 -6.479 12.974 1.00 0.00 ATOM 146 NE2 HIS 19 -21.822 -5.432 12.191 1.00 0.00 ATOM 147 O HIS 19 -15.275 -5.518 11.362 1.00 0.00 ATOM 148 C HIS 19 -15.843 -6.147 12.259 1.00 0.00 ATOM 149 N LEU 20 -15.283 -7.168 12.908 1.00 0.00 ATOM 150 CA LEU 20 -13.913 -7.599 12.667 1.00 0.00 ATOM 151 CB LEU 20 -13.162 -7.713 13.995 1.00 0.00 ATOM 152 CG LEU 20 -13.110 -6.447 14.855 1.00 0.00 ATOM 153 CD1 LEU 20 -12.422 -6.728 16.182 1.00 0.00 ATOM 154 CD2 LEU 20 -12.339 -5.346 14.144 1.00 0.00 ATOM 155 O LEU 20 -14.737 -9.763 12.034 1.00 0.00 ATOM 156 C LEU 20 -13.808 -8.952 11.978 1.00 0.00 ATOM 157 N ASN 21 -12.672 -9.195 11.323 1.00 0.00 ATOM 158 CA ASN 21 -12.348 -10.499 10.755 1.00 0.00 ATOM 159 CB ASN 21 -13.009 -10.667 9.386 1.00 0.00 ATOM 160 CG ASN 21 -12.563 -9.613 8.391 1.00 0.00 ATOM 161 ND2 ASN 21 -13.514 -8.828 7.898 1.00 0.00 ATOM 162 OD1 ASN 21 -11.379 -9.510 8.071 1.00 0.00 ATOM 163 O ASN 21 -10.081 -9.711 10.765 1.00 0.00 ATOM 164 C ASN 21 -10.843 -10.663 10.577 1.00 0.00 ATOM 165 N ALA 22 -10.390 -11.861 10.214 1.00 0.00 ATOM 166 CA ALA 22 -9.035 -12.043 9.709 1.00 0.00 ATOM 167 CB ALA 22 -8.450 -13.350 10.222 1.00 0.00 ATOM 168 O ALA 22 -10.141 -11.936 7.596 1.00 0.00 ATOM 169 C ALA 22 -9.060 -11.982 8.186 1.00 0.00 ATOM 170 N ILE 23 -7.915 -11.979 7.498 1.00 0.00 ATOM 171 CA ILE 23 -7.948 -12.008 6.041 1.00 0.00 ATOM 172 CB ILE 23 -7.438 -10.723 5.363 1.00 0.00 ATOM 173 CG1 ILE 23 -5.992 -10.440 5.775 1.00 0.00 ATOM 174 CG2 ILE 23 -8.296 -9.534 5.765 1.00 0.00 ATOM 175 CD1 ILE 23 -5.346 -9.314 4.999 1.00 0.00 ATOM 176 O ILE 23 -6.368 -13.799 6.347 1.00 0.00 ATOM 177 C ILE 23 -7.096 -13.174 5.568 1.00 0.00 ATOM 178 N ARG 24 -7.195 -13.463 4.266 1.00 0.00 ATOM 179 CA ARG 24 -6.410 -14.510 3.631 1.00 0.00 ATOM 180 CB ARG 24 -7.246 -15.062 2.373 1.00 0.00 ATOM 181 CG ARG 24 -8.586 -15.523 2.760 1.00 0.00 ATOM 182 CD ARG 24 -9.271 -16.290 1.635 1.00 0.00 ATOM 183 NE ARG 24 -8.359 -17.125 0.861 1.00 0.00 ATOM 184 CZ ARG 24 -7.793 -18.243 1.282 1.00 0.00 ATOM 185 NH1 ARG 24 -8.023 -18.677 2.508 1.00 0.00 ATOM 186 NH2 ARG 24 -7.060 -18.979 0.450 1.00 0.00 ATOM 187 O ARG 24 -4.463 -13.183 3.081 1.00 0.00 ATOM 188 C ARG 24 -4.918 -14.182 3.645 1.00 0.00 ATOM 189 N GLY 25 -4.164 -15.059 4.309 1.00 0.00 ATOM 190 CA GLY 25 -2.710 -15.011 4.281 1.00 0.00 ATOM 191 O GLY 25 -0.826 -13.848 5.162 1.00 0.00 ATOM 192 C GLY 25 -2.038 -14.044 5.234 1.00 0.00 ATOM 193 N LEU 26 -2.802 -13.399 6.153 1.00 0.00 ATOM 194 CA LEU 26 -2.264 -12.435 7.109 1.00 0.00 ATOM 195 CB LEU 26 -2.808 -11.056 6.824 1.00 0.00 ATOM 196 CG LEU 26 -2.354 -10.419 5.515 1.00 0.00 ATOM 197 CD1 LEU 26 -3.058 -9.085 5.314 1.00 0.00 ATOM 198 CD2 LEU 26 -0.838 -10.245 5.516 1.00 0.00 ATOM 199 O LEU 26 -3.727 -13.286 8.783 1.00 0.00 ATOM 200 C LEU 26 -2.645 -12.741 8.556 1.00 0.00 ATOM 201 N PRO 27 -1.816 -12.422 9.569 1.00 0.00 ATOM 202 CA PRO 27 -2.081 -12.729 10.978 1.00 0.00 ATOM 203 CB PRO 27 -0.746 -12.452 11.673 1.00 0.00 ATOM 204 CG PRO 27 -0.020 -11.542 10.741 1.00 0.00 ATOM 205 CD PRO 27 -0.466 -11.922 9.357 1.00 0.00 ATOM 206 O PRO 27 -3.784 -12.553 12.649 1.00 0.00 ATOM 207 C PRO 27 -3.145 -11.969 11.771 1.00 0.00 ATOM 208 N GLY 28 -3.358 -10.682 11.487 1.00 0.00 ATOM 209 CA GLY 28 -4.101 -9.805 12.385 1.00 0.00 ATOM 210 O GLY 28 -6.150 -10.350 11.220 1.00 0.00 ATOM 211 C GLY 28 -5.581 -9.651 12.060 1.00 0.00 ATOM 212 N SER 29 -6.194 -8.693 12.764 1.00 0.00 ATOM 213 CA SER 29 -7.607 -8.387 12.602 1.00 0.00 ATOM 214 CB SER 29 -8.250 -8.124 13.966 1.00 0.00 ATOM 215 OG SER 29 -9.602 -7.727 13.823 1.00 0.00 ATOM 216 O SER 29 -6.957 -6.270 11.543 1.00 0.00 ATOM 217 C SER 29 -7.769 -7.210 11.617 1.00 0.00 ATOM 218 N PHE 30 -8.880 -7.242 10.874 1.00 0.00 ATOM 219 CA PHE 30 -9.233 -6.200 9.950 1.00 0.00 ATOM 220 CB PHE 30 -9.022 -6.759 8.542 1.00 0.00 ATOM 221 CG PHE 30 -7.603 -7.158 8.254 1.00 0.00 ATOM 222 CD1 PHE 30 -7.178 -8.458 8.461 1.00 0.00 ATOM 223 CD2 PHE 30 -6.694 -6.232 7.774 1.00 0.00 ATOM 224 CE1 PHE 30 -5.872 -8.825 8.196 1.00 0.00 ATOM 225 CE2 PHE 30 -5.387 -6.598 7.509 1.00 0.00 ATOM 226 CZ PHE 30 -4.975 -7.889 7.719 1.00 0.00 ATOM 227 O PHE 30 -11.511 -6.588 10.602 1.00 0.00 ATOM 228 C PHE 30 -10.689 -5.791 10.133 1.00 0.00 ATOM 229 N ILE 31 -11.043 -4.553 9.772 1.00 0.00 ATOM 230 CA ILE 31 -12.433 -4.121 9.837 1.00 0.00 ATOM 231 CB ILE 31 -12.549 -2.585 9.872 1.00 0.00 ATOM 232 CG1 ILE 31 -11.864 -2.028 11.121 1.00 0.00 ATOM 233 CG2 ILE 31 -14.010 -2.161 9.894 1.00 0.00 ATOM 234 CD1 ILE 31 -11.733 -0.520 11.123 1.00 0.00 ATOM 235 O ILE 31 -12.861 -4.290 7.466 1.00 0.00 ATOM 236 C ILE 31 -13.173 -4.643 8.609 1.00 0.00 ATOM 237 N LYS 32 -14.166 -5.492 8.866 1.00 0.00 ATOM 238 CA LYS 32 -15.050 -6.012 7.835 1.00 0.00 ATOM 239 CB LYS 32 -15.768 -7.270 8.327 1.00 0.00 ATOM 240 CG LYS 32 -16.690 -7.901 7.296 1.00 0.00 ATOM 241 CD LYS 32 -17.245 -9.227 7.790 1.00 0.00 ATOM 242 CE LYS 32 -18.116 -9.890 6.735 1.00 0.00 ATOM 243 NZ LYS 32 -18.639 -11.206 7.194 1.00 0.00 ATOM 244 O LYS 32 -16.282 -4.625 6.304 1.00 0.00 ATOM 245 C LYS 32 -16.102 -4.964 7.476 1.00 0.00 ATOM 246 N GLU 33 -16.811 -4.440 8.480 1.00 0.00 ATOM 247 CA GLU 33 -17.929 -3.545 8.235 1.00 0.00 ATOM 248 CB GLU 33 -19.246 -4.325 8.226 1.00 0.00 ATOM 249 CG GLU 33 -20.474 -3.465 7.972 1.00 0.00 ATOM 250 CD GLU 33 -21.739 -4.287 7.822 1.00 0.00 ATOM 251 OE1 GLU 33 -21.644 -5.532 7.840 1.00 0.00 ATOM 252 OE2 GLU 33 -22.825 -3.685 7.688 1.00 0.00 ATOM 253 O GLU 33 -17.810 -2.766 10.498 1.00 0.00 ATOM 254 C GLU 33 -17.978 -2.473 9.311 1.00 0.00 ATOM 255 N VAL 34 -18.206 -1.230 8.892 1.00 0.00 ATOM 256 CA VAL 34 -18.491 -0.124 9.793 1.00 0.00 ATOM 257 CB VAL 34 -17.612 1.104 9.493 1.00 0.00 ATOM 258 CG1 VAL 34 -17.982 2.260 10.408 1.00 0.00 ATOM 259 CG2 VAL 34 -16.143 0.772 9.707 1.00 0.00 ATOM 260 O VAL 34 -20.408 0.432 8.460 1.00 0.00 ATOM 261 C VAL 34 -19.959 0.235 9.590 1.00 0.00 ATOM 262 N GLN 35 -20.706 0.323 10.687 1.00 0.00 ATOM 263 CA GLN 35 -22.131 0.665 10.614 1.00 0.00 ATOM 264 CB GLN 35 -22.848 0.248 11.899 1.00 0.00 ATOM 265 CG GLN 35 -24.338 0.547 11.903 1.00 0.00 ATOM 266 CD GLN 35 -25.039 0.008 13.134 1.00 0.00 ATOM 267 OE1 GLN 35 -24.417 -0.634 13.982 1.00 0.00 ATOM 268 NE2 GLN 35 -26.337 0.267 13.237 1.00 0.00 ATOM 269 O GLN 35 -21.671 2.986 11.008 1.00 0.00 ATOM 270 C GLN 35 -22.354 2.158 10.404 1.00 0.00 ATOM 271 N LYS 36 -23.312 2.501 9.548 1.00 0.00 ATOM 272 CA LYS 36 -23.614 3.903 9.271 1.00 0.00 ATOM 273 CB LYS 36 -24.685 3.997 8.182 1.00 0.00 ATOM 274 CG LYS 36 -25.092 5.419 7.832 1.00 0.00 ATOM 275 CD LYS 36 -26.090 5.441 6.688 1.00 0.00 ATOM 276 CE LYS 36 -26.511 6.862 6.349 1.00 0.00 ATOM 277 NZ LYS 36 -27.479 6.901 5.217 1.00 0.00 ATOM 278 O LYS 36 -25.066 4.041 11.175 1.00 0.00 ATOM 279 C LYS 36 -24.158 4.567 10.529 1.00 0.00 ATOM 280 N GLY 37 -23.605 5.724 10.876 1.00 0.00 ATOM 281 CA GLY 37 -24.050 6.450 12.061 1.00 0.00 ATOM 282 O GLY 37 -23.728 6.487 14.431 1.00 0.00 ATOM 283 C GLY 37 -23.446 5.941 13.364 1.00 0.00 ATOM 284 N GLY 38 -22.611 4.897 13.308 1.00 0.00 ATOM 285 CA GLY 38 -21.991 4.343 14.501 1.00 0.00 ATOM 286 O GLY 38 -20.173 5.857 14.167 1.00 0.00 ATOM 287 C GLY 38 -20.776 5.138 14.966 1.00 0.00 ATOM 288 N PRO 39 -20.378 5.041 16.246 1.00 0.00 ATOM 289 CA PRO 39 -19.158 5.640 16.803 1.00 0.00 ATOM 290 CB PRO 39 -19.017 4.983 18.177 1.00 0.00 ATOM 291 CG PRO 39 -20.417 4.672 18.588 1.00 0.00 ATOM 292 CD PRO 39 -21.124 4.210 17.345 1.00 0.00 ATOM 293 O PRO 39 -17.066 6.268 15.810 1.00 0.00 ATOM 294 C PRO 39 -17.932 5.399 15.929 1.00 0.00 ATOM 295 N ALA 40 -17.856 4.219 15.323 1.00 0.00 ATOM 296 CA ALA 40 -16.723 3.878 14.456 1.00 0.00 ATOM 297 CB ALA 40 -16.810 2.513 13.890 1.00 0.00 ATOM 298 O ALA 40 -15.632 5.444 13.010 1.00 0.00 ATOM 299 C ALA 40 -16.680 4.870 13.300 1.00 0.00 ATOM 300 N ASP 41 -17.821 5.083 12.640 1.00 0.00 ATOM 301 CA ASP 41 -17.891 6.020 11.522 1.00 0.00 ATOM 302 CB ASP 41 -19.281 5.998 10.883 1.00 0.00 ATOM 303 CG ASP 41 -19.355 6.830 9.619 1.00 0.00 ATOM 304 OD1 ASP 41 -18.631 6.509 8.654 1.00 0.00 ATOM 305 OD2 ASP 41 -20.138 7.803 9.592 1.00 0.00 ATOM 306 O ASP 41 -16.862 8.176 11.295 1.00 0.00 ATOM 307 C ASP 41 -17.593 7.449 11.969 1.00 0.00 ATOM 308 N LEU 42 -18.153 7.828 13.091 1.00 0.00 ATOM 309 CA LEU 42 -17.918 9.181 13.592 1.00 0.00 ATOM 310 CB LEU 42 -18.644 9.364 14.927 1.00 0.00 ATOM 311 CG LEU 42 -20.169 9.469 14.862 1.00 0.00 ATOM 312 CD1 LEU 42 -20.769 9.464 16.258 1.00 0.00 ATOM 313 CD2 LEU 42 -20.588 10.757 14.168 1.00 0.00 ATOM 314 O LEU 42 -15.963 10.570 13.638 1.00 0.00 ATOM 315 C LEU 42 -16.437 9.455 13.845 1.00 0.00 ATOM 316 N ALA 43 -15.692 8.439 14.295 1.00 0.00 ATOM 317 CA ALA 43 -14.253 8.558 14.492 1.00 0.00 ATOM 318 CB ALA 43 -13.784 7.566 15.546 1.00 0.00 ATOM 319 O ALA 43 -12.162 8.319 13.337 1.00 0.00 ATOM 320 C ALA 43 -13.391 8.300 13.255 1.00 0.00 ATOM 321 N GLY 44 -14.007 8.056 12.094 1.00 0.00 ATOM 322 CA GLY 44 -13.272 7.907 10.847 1.00 0.00 ATOM 323 O GLY 44 -11.885 6.343 9.697 1.00 0.00 ATOM 324 C GLY 44 -12.767 6.503 10.544 1.00 0.00 ATOM 325 N LEU 45 -13.293 5.464 11.203 1.00 0.00 ATOM 326 CA LEU 45 -12.948 4.092 10.852 1.00 0.00 ATOM 327 CB LEU 45 -13.475 3.121 11.910 1.00 0.00 ATOM 328 CG LEU 45 -12.883 3.261 13.314 1.00 0.00 ATOM 329 CD1 LEU 45 -13.576 2.318 14.287 1.00 0.00 ATOM 330 CD2 LEU 45 -11.399 2.929 13.307 1.00 0.00 ATOM 331 O LEU 45 -14.645 4.058 9.140 1.00 0.00 ATOM 332 C LEU 45 -13.513 3.715 9.494 1.00 0.00 ATOM 333 N GLU 46 -12.702 2.997 8.725 1.00 0.00 ATOM 334 CA GLU 46 -13.096 2.571 7.398 1.00 0.00 ATOM 335 CB GLU 46 -12.200 3.195 6.327 1.00 0.00 ATOM 336 CG GLU 46 -12.315 4.707 6.224 1.00 0.00 ATOM 337 CD GLU 46 -11.453 5.282 5.119 1.00 0.00 ATOM 338 OE1 GLU 46 -10.732 4.504 4.461 1.00 0.00 ATOM 339 OE2 GLU 46 -11.498 6.513 4.911 1.00 0.00 ATOM 340 O GLU 46 -12.259 0.425 8.086 1.00 0.00 ATOM 341 C GLU 46 -13.010 1.058 7.337 1.00 0.00 ATOM 342 N ASP 47 -13.785 0.486 6.412 1.00 0.00 ATOM 343 CA ASP 47 -13.665 -0.928 6.063 1.00 0.00 ATOM 344 CB ASP 47 -14.730 -1.310 5.032 1.00 0.00 ATOM 345 CG ASP 47 -16.117 -1.406 5.635 1.00 0.00 ATOM 346 OD1 ASP 47 -16.229 -1.359 6.878 1.00 0.00 ATOM 347 OD2 ASP 47 -17.092 -1.527 4.863 1.00 0.00 ATOM 348 O ASP 47 -11.579 -0.190 5.191 1.00 0.00 ATOM 349 C ASP 47 -12.280 -1.164 5.487 1.00 0.00 ATOM 350 N GLU 48 -11.784 -2.390 5.689 1.00 0.00 ATOM 351 CA GLU 48 -10.472 -2.871 5.263 1.00 0.00 ATOM 352 CB GLU 48 -10.449 -2.777 3.697 1.00 0.00 ATOM 353 CG GLU 48 -10.479 -4.193 3.095 1.00 0.00 ATOM 354 CD GLU 48 -9.604 -4.213 1.857 1.00 0.00 ATOM 355 OE1 GLU 48 -9.116 -3.139 1.449 1.00 0.00 ATOM 356 OE2 GLU 48 -9.360 -5.288 1.312 1.00 0.00 ATOM 357 O GLU 48 -8.146 -2.729 5.818 1.00 0.00 ATOM 358 C GLU 48 -9.289 -2.351 6.084 1.00 0.00 ATOM 359 N ASP 49 -9.527 -1.574 7.152 1.00 0.00 ATOM 360 CA ASP 49 -8.453 -1.093 8.019 1.00 0.00 ATOM 361 CB ASP 49 -8.980 -0.028 8.983 1.00 0.00 ATOM 362 CG ASP 49 -9.255 1.294 8.297 1.00 0.00 ATOM 363 OD1 ASP 49 -8.867 1.445 7.119 1.00 0.00 ATOM 364 OD2 ASP 49 -9.858 2.182 8.937 1.00 0.00 ATOM 365 O ASP 49 -8.539 -2.974 9.499 1.00 0.00 ATOM 366 C ASP 49 -7.830 -2.189 8.867 1.00 0.00 ATOM 367 N VAL 50 -6.495 -2.189 8.917 1.00 0.00 ATOM 368 CA VAL 50 -5.713 -3.144 9.699 1.00 0.00 ATOM 369 CB VAL 50 -4.311 -3.318 9.146 1.00 0.00 ATOM 370 CG1 VAL 50 -3.480 -4.220 10.057 1.00 0.00 ATOM 371 CG2 VAL 50 -4.387 -3.955 7.779 1.00 0.00 ATOM 372 O VAL 50 -5.176 -1.525 11.334 1.00 0.00 ATOM 373 C VAL 50 -5.671 -2.638 11.136 1.00 0.00 ATOM 374 N ILE 51 -6.007 -3.423 12.167 1.00 0.00 ATOM 375 CA ILE 51 -5.816 -2.943 13.529 1.00 0.00 ATOM 376 CB ILE 51 -6.805 -3.580 14.503 1.00 0.00 ATOM 377 CG1 ILE 51 -8.218 -3.136 14.110 1.00 0.00 ATOM 378 CG2 ILE 51 -6.513 -3.171 15.969 1.00 0.00 ATOM 379 CD1 ILE 51 -9.340 -3.877 14.815 1.00 0.00 ATOM 380 O ILE 51 -4.050 -4.450 14.158 1.00 0.00 ATOM 381 C ILE 51 -4.395 -3.278 13.974 1.00 0.00 ATOM 382 N ILE 52 -3.655 -2.236 14.344 1.00 0.00 ATOM 383 CA ILE 52 -2.330 -2.381 14.927 1.00 0.00 ATOM 384 CB ILE 52 -1.370 -1.278 14.544 1.00 0.00 ATOM 385 CG1 ILE 52 -1.285 -1.178 13.010 1.00 0.00 ATOM 386 CG2 ILE 52 -0.011 -1.537 15.183 1.00 0.00 ATOM 387 CD1 ILE 52 -0.987 -2.491 12.283 1.00 0.00 ATOM 388 O ILE 52 -1.801 -3.211 17.111 1.00 0.00 ATOM 389 C ILE 52 -2.434 -2.385 16.451 1.00 0.00 ATOM 390 N GLU 53 -3.154 -1.425 17.038 1.00 0.00 ATOM 391 CA GLU 53 -3.245 -1.306 18.487 1.00 0.00 ATOM 392 CB GLU 53 -2.397 -0.133 18.984 1.00 0.00 ATOM 393 CG GLU 53 -0.907 -0.294 18.732 1.00 0.00 ATOM 394 CD GLU 53 -0.101 0.887 19.238 1.00 0.00 ATOM 395 OE1 GLU 53 -0.710 1.836 19.772 1.00 0.00 ATOM 396 OE2 GLU 53 1.141 0.861 19.098 1.00 0.00 ATOM 397 O GLU 53 -5.326 -0.158 18.452 1.00 0.00 ATOM 398 C GLU 53 -4.664 -1.060 18.970 1.00 0.00 ATOM 399 N VAL 54 -5.041 -1.705 20.079 1.00 0.00 ATOM 400 CA VAL 54 -6.280 -1.398 20.784 1.00 0.00 ATOM 401 CB VAL 54 -7.170 -2.648 20.917 1.00 0.00 ATOM 402 CG1 VAL 54 -8.443 -2.315 21.680 1.00 0.00 ATOM 403 CG2 VAL 54 -7.558 -3.175 19.544 1.00 0.00 ATOM 404 O VAL 54 -5.240 -1.586 22.933 1.00 0.00 ATOM 405 C VAL 54 -5.904 -0.890 22.171 1.00 0.00 ATOM 406 N ASN 55 -6.260 0.355 22.459 1.00 0.00 ATOM 407 CA ASN 55 -5.936 0.966 23.736 1.00 0.00 ATOM 408 CB ASN 55 -6.708 0.290 24.887 1.00 0.00 ATOM 409 CG ASN 55 -8.210 0.278 24.673 1.00 0.00 ATOM 410 ND2 ASN 55 -8.884 -0.765 25.166 1.00 0.00 ATOM 411 OD1 ASN 55 -8.744 1.177 24.027 1.00 0.00 ATOM 412 O ASN 55 -4.082 0.975 25.253 1.00 0.00 ATOM 413 C ASN 55 -4.451 0.981 24.077 1.00 0.00 ATOM 414 N GLY 56 -3.610 1.166 23.064 1.00 0.00 ATOM 415 CA GLY 56 -2.161 1.200 23.275 1.00 0.00 ATOM 416 O GLY 56 -0.245 -0.206 23.208 1.00 0.00 ATOM 417 C GLY 56 -1.473 -0.149 23.262 1.00 0.00 ATOM 418 N VAL 57 -2.251 -1.272 23.175 1.00 0.00 ATOM 419 CA VAL 57 -1.669 -2.608 23.178 1.00 0.00 ATOM 420 CB VAL 57 -2.458 -3.589 24.066 1.00 0.00 ATOM 421 CG1 VAL 57 -1.861 -4.986 23.978 1.00 0.00 ATOM 422 CG2 VAL 57 -2.420 -3.141 25.519 1.00 0.00 ATOM 423 O VAL 57 -2.620 -3.033 21.034 1.00 0.00 ATOM 424 C VAL 57 -1.649 -3.164 21.775 1.00 0.00 ATOM 425 N ASN 58 -0.524 -3.805 21.364 1.00 0.00 ATOM 426 CA ASN 58 -0.365 -4.277 20.003 1.00 0.00 ATOM 427 CB ASN 58 1.074 -4.761 19.813 1.00 0.00 ATOM 428 CG ASN 58 2.062 -3.616 19.691 1.00 0.00 ATOM 429 ND2 ASN 58 3.337 -3.911 19.916 1.00 0.00 ATOM 430 OD1 ASN 58 1.681 -2.482 19.402 1.00 0.00 ATOM 431 O ASN 58 -1.346 -6.390 20.645 1.00 0.00 ATOM 432 C ASN 58 -1.301 -5.473 19.817 1.00 0.00 ATOM 433 N VAL 59 -2.012 -5.498 18.691 1.00 0.00 ATOM 434 CA VAL 59 -2.910 -6.599 18.356 1.00 0.00 ATOM 435 CB VAL 59 -4.337 -6.098 18.067 1.00 0.00 ATOM 436 CG1 VAL 59 -4.923 -5.419 19.295 1.00 0.00 ATOM 437 CG2 VAL 59 -4.328 -5.096 16.921 1.00 0.00 ATOM 438 O VAL 59 -3.355 -8.155 16.613 1.00 0.00 ATOM 439 C VAL 59 -2.525 -7.373 17.098 1.00 0.00 ATOM 440 N LEU 60 -1.409 -7.039 16.439 1.00 0.00 ATOM 441 CA LEU 60 -1.058 -7.558 15.114 1.00 0.00 ATOM 442 CB LEU 60 0.202 -6.664 14.630 1.00 0.00 ATOM 443 CG LEU 60 0.807 -6.971 13.254 1.00 0.00 ATOM 444 CD1 LEU 60 -0.243 -6.765 12.173 1.00 0.00 ATOM 445 CD2 LEU 60 2.016 -6.078 13.005 1.00 0.00 ATOM 446 O LEU 60 -1.178 -9.676 13.974 1.00 0.00 ATOM 447 C LEU 60 -0.916 -9.075 15.017 1.00 0.00 ATOM 448 N ASP 61 -0.648 -9.718 16.152 1.00 0.00 ATOM 449 CA ASP 61 -0.449 -11.158 16.218 1.00 0.00 ATOM 450 CB ASP 61 0.879 -11.485 16.904 1.00 0.00 ATOM 451 CG ASP 61 0.926 -11.006 18.341 1.00 0.00 ATOM 452 OD1 ASP 61 -0.071 -10.408 18.801 1.00 0.00 ATOM 453 OD2 ASP 61 1.959 -11.227 19.008 1.00 0.00 ATOM 454 O ASP 61 -1.325 -13.016 17.412 1.00 0.00 ATOM 455 C ASP 61 -1.545 -11.878 16.997 1.00 0.00 ATOM 456 N GLU 62 -2.584 -11.164 17.432 1.00 0.00 ATOM 457 CA GLU 62 -3.604 -11.726 18.300 1.00 0.00 ATOM 458 CB GLU 62 -4.191 -10.644 19.207 1.00 0.00 ATOM 459 CG GLU 62 -3.181 -10.003 20.145 1.00 0.00 ATOM 460 CD GLU 62 -3.806 -8.964 21.054 1.00 0.00 ATOM 461 OE1 GLU 62 -5.021 -8.711 20.919 1.00 0.00 ATOM 462 OE2 GLU 62 -3.082 -8.404 21.903 1.00 0.00 ATOM 463 O GLU 62 -5.182 -11.761 16.496 1.00 0.00 ATOM 464 C GLU 62 -4.816 -12.280 17.550 1.00 0.00 ATOM 465 N PRO 63 -5.429 -13.321 18.042 1.00 0.00 ATOM 466 CA PRO 63 -6.602 -13.853 17.337 1.00 0.00 ATOM 467 CB PRO 63 -6.867 -15.180 18.058 1.00 0.00 ATOM 468 CG PRO 63 -6.371 -14.922 19.464 1.00 0.00 ATOM 469 CD PRO 63 -5.069 -14.166 19.199 1.00 0.00 ATOM 470 O PRO 63 -7.721 -11.816 18.002 1.00 0.00 ATOM 471 C PRO 63 -7.788 -12.883 17.378 1.00 0.00 ATOM 472 N TYR 64 -8.798 -13.164 16.545 1.00 0.00 ATOM 473 CA TYR 64 -10.017 -12.371 16.451 1.00 0.00 ATOM 474 CB TYR 64 -11.045 -13.103 15.585 1.00 0.00 ATOM 475 CG TYR 64 -12.387 -12.410 15.508 1.00 0.00 ATOM 476 CD1 TYR 64 -12.587 -11.341 14.645 1.00 0.00 ATOM 477 CD2 TYR 64 -13.448 -12.827 16.300 1.00 0.00 ATOM 478 CE1 TYR 64 -13.809 -10.701 14.567 1.00 0.00 ATOM 479 CE2 TYR 64 -14.678 -12.199 16.237 1.00 0.00 ATOM 480 CZ TYR 64 -14.852 -11.129 15.361 1.00 0.00 ATOM 481 OH TYR 64 -16.070 -10.494 15.287 1.00 0.00 ATOM 482 O TYR 64 -11.241 -11.120 18.090 1.00 0.00 ATOM 483 C TYR 64 -10.730 -12.199 17.790 1.00 0.00 ATOM 484 N GLU 65 -10.843 -13.291 18.579 1.00 0.00 ATOM 485 CA GLU 65 -11.529 -13.213 19.861 1.00 0.00 ATOM 486 CB GLU 65 -11.703 -14.612 20.445 1.00 0.00 ATOM 487 CG GLU 65 -12.728 -15.448 19.691 1.00 0.00 ATOM 488 CD GLU 65 -12.663 -16.944 20.018 1.00 0.00 ATOM 489 OE1 GLU 65 -11.701 -17.403 20.702 1.00 0.00 ATOM 490 OE2 GLU 65 -13.571 -17.687 19.556 1.00 0.00 ATOM 491 O GLU 65 -11.479 -11.516 21.559 1.00 0.00 ATOM 492 C GLU 65 -10.830 -12.264 20.840 1.00 0.00 ATOM 493 N LYS 66 -9.480 -12.252 20.839 1.00 0.00 ATOM 494 CA LYS 66 -8.731 -11.398 21.738 1.00 0.00 ATOM 495 CB LYS 66 -7.256 -11.721 21.689 1.00 0.00 ATOM 496 CG LYS 66 -6.935 -13.074 22.322 1.00 0.00 ATOM 497 CD LYS 66 -5.456 -13.429 22.122 1.00 0.00 ATOM 498 CE LYS 66 -5.098 -14.728 22.835 1.00 0.00 ATOM 499 NZ LYS 66 -3.657 -15.081 22.594 1.00 0.00 ATOM 500 O LYS 66 -9.090 -9.061 22.276 1.00 0.00 ATOM 501 C LYS 66 -8.930 -9.915 21.392 1.00 0.00 ATOM 502 N VAL 67 -8.860 -9.580 20.094 1.00 0.00 ATOM 503 CA VAL 67 -9.023 -8.198 19.649 1.00 0.00 ATOM 504 CB VAL 67 -8.797 -8.071 18.131 1.00 0.00 ATOM 505 CG1 VAL 67 -9.171 -6.676 17.652 1.00 0.00 ATOM 506 CG2 VAL 67 -7.338 -8.322 17.787 1.00 0.00 ATOM 507 O VAL 67 -10.647 -6.672 20.561 1.00 0.00 ATOM 508 C VAL 67 -10.455 -7.737 19.973 1.00 0.00 ATOM 509 N VAL 68 -11.438 -8.579 19.671 1.00 0.00 ATOM 510 CA VAL 68 -12.831 -8.242 19.939 1.00 0.00 ATOM 511 CB VAL 68 -13.760 -9.363 19.435 1.00 0.00 ATOM 512 CG1 VAL 68 -15.182 -9.135 19.925 1.00 0.00 ATOM 513 CG2 VAL 68 -13.774 -9.402 17.916 1.00 0.00 ATOM 514 O VAL 68 -13.835 -7.174 21.870 1.00 0.00 ATOM 515 C VAL 68 -13.097 -8.083 21.450 1.00 0.00 ATOM 516 N ASP 69 -12.532 -8.973 22.267 1.00 0.00 ATOM 517 CA ASP 69 -12.651 -8.859 23.727 1.00 0.00 ATOM 518 CB ASP 69 -11.955 -10.033 24.417 1.00 0.00 ATOM 519 CG ASP 69 -12.699 -11.341 24.237 1.00 0.00 ATOM 520 OD1 ASP 69 -13.863 -11.303 23.787 1.00 0.00 ATOM 521 OD2 ASP 69 -12.119 -12.403 24.546 1.00 0.00 ATOM 522 O ASP 69 -12.583 -7.044 25.275 1.00 0.00 ATOM 523 C ASP 69 -12.055 -7.583 24.302 1.00 0.00 ATOM 524 N ARG 70 -10.895 -7.153 23.780 1.00 0.00 ATOM 525 CA ARG 70 -10.268 -5.888 24.162 1.00 0.00 ATOM 526 CB ARG 70 -8.927 -5.718 23.449 1.00 0.00 ATOM 527 CG ARG 70 -7.842 -6.669 23.930 1.00 0.00 ATOM 528 CD ARG 70 -6.533 -6.430 23.195 1.00 0.00 ATOM 529 NE ARG 70 -5.497 -7.374 23.605 1.00 0.00 ATOM 530 CZ ARG 70 -4.732 -7.223 24.682 1.00 0.00 ATOM 531 NH1 ARG 70 -3.815 -8.133 24.976 1.00 0.00 ATOM 532 NH2 ARG 70 -4.889 -6.163 25.462 1.00 0.00 ATOM 533 O ARG 70 -11.445 -3.894 24.813 1.00 0.00 ATOM 534 C ARG 70 -11.220 -4.714 23.922 1.00 0.00 ATOM 535 N ILE 71 -11.901 -4.744 22.773 1.00 0.00 ATOM 536 CA ILE 71 -12.836 -3.681 22.420 1.00 0.00 ATOM 537 CB ILE 71 -13.217 -3.781 20.898 1.00 0.00 ATOM 538 CG1 ILE 71 -11.990 -3.494 20.029 1.00 0.00 ATOM 539 CG2 ILE 71 -14.347 -2.808 20.568 1.00 0.00 ATOM 540 CD1 ILE 71 -12.171 -3.851 18.570 1.00 0.00 ATOM 541 O ILE 71 -14.627 -2.736 23.716 1.00 0.00 ATOM 542 C ILE 71 -14.095 -3.772 23.313 1.00 0.00 ATOM 543 N GLN 72 -14.627 -4.974 23.503 1.00 0.00 ATOM 544 CA GLN 72 -15.865 -5.161 24.278 1.00 0.00 ATOM 545 CB GLN 72 -16.292 -6.630 24.252 1.00 0.00 ATOM 546 CG GLN 72 -16.870 -7.085 22.920 1.00 0.00 ATOM 547 CD GLN 72 -17.210 -8.562 22.907 1.00 0.00 ATOM 548 OE1 GLN 72 -16.978 -9.271 23.886 1.00 0.00 ATOM 549 NE2 GLN 72 -17.762 -9.030 21.794 1.00 0.00 ATOM 550 O GLN 72 -16.542 -4.008 26.266 1.00 0.00 ATOM 551 C GLN 72 -15.664 -4.666 25.708 1.00 0.00 ATOM 552 N SER 73 -14.498 -4.964 26.349 1.00 0.00 ATOM 553 CA SER 73 -14.229 -4.554 27.723 1.00 0.00 ATOM 554 CB SER 73 -12.885 -5.103 28.209 1.00 0.00 ATOM 555 OG SER 73 -11.811 -4.555 27.466 1.00 0.00 ATOM 556 O SER 73 -13.963 -2.562 28.994 1.00 0.00 ATOM 557 C SER 73 -14.191 -3.038 27.881 1.00 0.00 ATOM 558 N SER 74 -13.973 -2.331 26.776 1.00 0.00 ATOM 559 CA SER 74 -13.919 -0.858 26.806 1.00 0.00 ATOM 560 CB SER 74 -13.318 -0.289 25.519 1.00 0.00 ATOM 561 OG SER 74 -12.023 -0.811 25.285 1.00 0.00 ATOM 562 O SER 74 -16.080 -0.260 25.982 1.00 0.00 ATOM 563 C SER 74 -15.362 -0.436 26.968 1.00 0.00 ATOM 564 N GLY 75 -15.758 -0.146 28.203 1.00 0.00 ATOM 565 CA GLY 75 -17.127 0.275 28.479 1.00 0.00 ATOM 566 O GLY 75 -18.678 2.055 28.164 1.00 0.00 ATOM 567 C GLY 75 -17.509 1.686 28.054 1.00 0.00 ATOM 568 N LYS 76 -16.518 2.539 27.770 1.00 0.00 ATOM 569 CA LYS 76 -16.776 3.939 27.462 1.00 0.00 ATOM 570 CB LYS 76 -16.197 4.874 28.525 1.00 0.00 ATOM 571 CG LYS 76 -16.875 4.767 29.881 1.00 0.00 ATOM 572 CD LYS 76 -16.245 5.712 30.891 1.00 0.00 ATOM 573 CE LYS 76 -16.904 5.586 32.255 1.00 0.00 ATOM 574 NZ LYS 76 -16.302 6.512 33.251 1.00 0.00 ATOM 575 O LYS 76 -16.888 4.912 25.281 1.00 0.00 ATOM 576 C LYS 76 -16.179 4.377 26.131 1.00 0.00 ATOM 577 N ASN 77 -14.870 4.199 25.928 1.00 0.00 ATOM 578 CA ASN 77 -14.172 4.756 24.773 1.00 0.00 ATOM 579 CB ASN 77 -13.505 6.084 25.139 1.00 0.00 ATOM 580 CG ASN 77 -14.511 7.167 25.478 1.00 0.00 ATOM 581 ND2 ASN 77 -14.668 7.445 26.767 1.00 0.00 ATOM 582 OD1 ASN 77 -15.137 7.744 24.589 1.00 0.00 ATOM 583 O ASN 77 -12.541 3.087 25.166 1.00 0.00 ATOM 584 C ASN 77 -13.107 3.773 24.317 1.00 0.00 ATOM 585 N VAL 78 -12.753 3.737 23.028 1.00 0.00 ATOM 586 CA VAL 78 -11.661 2.896 22.561 1.00 0.00 ATOM 587 CB VAL 78 -12.197 1.638 21.864 1.00 0.00 ATOM 588 CG1 VAL 78 -13.004 2.008 20.603 1.00 0.00 ATOM 589 CG2 VAL 78 -11.105 0.657 21.525 1.00 0.00 ATOM 590 O VAL 78 -11.204 4.554 20.882 1.00 0.00 ATOM 591 C VAL 78 -10.744 3.709 21.656 1.00 0.00 ATOM 592 N THR 79 -9.432 3.528 21.811 1.00 0.00 ATOM 593 CA THR 79 -8.477 4.095 20.874 1.00 0.00 ATOM 594 CB THR 79 -7.267 4.706 21.605 1.00 0.00 ATOM 595 CG2 THR 79 -6.274 5.277 20.604 1.00 0.00 ATOM 596 OG1 THR 79 -7.708 5.755 22.471 1.00 0.00 ATOM 597 O THR 79 -7.300 2.054 20.384 1.00 0.00 ATOM 598 C THR 79 -7.969 2.997 19.945 1.00 0.00 ATOM 599 N LEU 80 -8.275 3.104 18.652 1.00 0.00 ATOM 600 CA LEU 80 -7.813 2.142 17.666 1.00 0.00 ATOM 601 CB LEU 80 -8.980 1.701 16.780 1.00 0.00 ATOM 602 CG LEU 80 -10.163 1.042 17.495 1.00 0.00 ATOM 603 CD1 LEU 80 -11.276 0.721 16.509 1.00 0.00 ATOM 604 CD2 LEU 80 -9.732 -0.253 18.164 1.00 0.00 ATOM 605 O LEU 80 -6.992 3.727 16.068 1.00 0.00 ATOM 606 C LEU 80 -6.736 2.752 16.780 1.00 0.00 ATOM 607 N LEU 81 -5.521 2.195 16.808 1.00 0.00 ATOM 608 CA LEU 81 -4.486 2.590 15.866 1.00 0.00 ATOM 609 CB LEU 81 -3.102 2.411 16.489 1.00 0.00 ATOM 610 CG LEU 81 -1.907 2.766 15.601 1.00 0.00 ATOM 611 CD1 LEU 81 -1.907 4.250 15.267 1.00 0.00 ATOM 612 CD2 LEU 81 -0.597 2.437 16.301 1.00 0.00 ATOM 613 O LEU 81 -4.459 0.486 14.771 1.00 0.00 ATOM 614 C LEU 81 -4.626 1.699 14.674 1.00 0.00 ATOM 615 N VAL 82 -4.876 2.301 13.557 1.00 0.00 ATOM 616 CA VAL 82 -5.219 1.622 12.315 1.00 0.00 ATOM 617 CB VAL 82 -6.522 2.196 11.713 1.00 0.00 ATOM 618 CG1 VAL 82 -6.839 1.524 10.389 1.00 0.00 ATOM 619 CG2 VAL 82 -7.677 2.004 12.696 1.00 0.00 ATOM 620 O VAL 82 -3.869 2.925 10.833 1.00 0.00 ATOM 621 C VAL 82 -4.089 1.814 11.319 1.00 0.00 ATOM 622 N CYS 83 -3.300 0.772 11.089 1.00 0.00 ATOM 623 CA CYS 83 -2.217 0.875 10.123 1.00 0.00 ATOM 624 CB CYS 83 -1.014 0.082 10.435 1.00 0.00 ATOM 625 SG CYS 83 -1.260 -1.701 10.568 1.00 0.00 ATOM 626 O CYS 83 -2.165 0.856 7.730 1.00 0.00 ATOM 627 C CYS 83 -2.688 0.405 8.747 1.00 0.00 ATOM 628 N GLY 84 -3.833 -0.263 8.697 1.00 0.00 ATOM 629 CA GLY 84 -4.326 -0.742 7.421 1.00 0.00 ATOM 630 O GLY 84 -2.471 -2.173 7.193 1.00 0.00 ATOM 631 C GLY 84 -3.691 -2.068 7.054 1.00 0.00 ATOM 632 N LYS 85 -4.313 -2.784 6.118 1.00 0.00 ATOM 633 CA LYS 85 -3.812 -4.085 5.693 1.00 0.00 ATOM 634 CB LYS 85 -4.947 -4.864 4.966 1.00 0.00 ATOM 635 CG LYS 85 -5.235 -4.474 3.603 1.00 0.00 ATOM 636 CD LYS 85 -6.557 -5.230 3.046 1.00 0.00 ATOM 637 CE LYS 85 -6.464 -6.692 2.676 1.00 0.00 ATOM 638 NZ LYS 85 -7.738 -7.285 2.098 1.00 0.00 ATOM 639 O LYS 85 -2.248 -3.269 4.075 1.00 0.00 ATOM 640 C LYS 85 -2.468 -4.069 4.980 1.00 0.00 ATOM 641 N LYS 86 -1.632 -5.022 5.373 1.00 0.00 ATOM 642 CA LYS 86 -0.303 -5.115 4.781 1.00 0.00 ATOM 643 CB LYS 86 0.534 -6.148 5.651 1.00 0.00 ATOM 644 CG LYS 86 0.753 -5.793 7.113 1.00 0.00 ATOM 645 CD LYS 86 1.568 -4.523 7.260 1.00 0.00 ATOM 646 CE LYS 86 1.865 -4.237 8.727 1.00 0.00 ATOM 647 NZ LYS 86 2.766 -3.062 8.884 1.00 0.00 ATOM 648 O LYS 86 0.270 -4.961 2.510 1.00 0.00 ATOM 649 C LYS 86 -0.389 -5.536 3.347 1.00 0.00 ATOM 650 N ALA 87 -1.325 -6.410 2.999 1.00 0.00 ATOM 651 CA ALA 87 -1.417 -6.938 1.648 1.00 0.00 ATOM 652 CB ALA 87 -0.319 -7.958 1.412 1.00 0.00 ATOM 653 O ALA 87 -3.151 -8.439 2.279 1.00 0.00 ATOM 654 C ALA 87 -2.758 -7.619 1.442 1.00 0.00 ATOM 655 N GLN 88 -3.338 -7.484 0.233 1.00 0.00 ATOM 656 CA GLN 88 -4.529 -8.245 -0.128 1.00 0.00 ATOM 657 CB GLN 88 -5.397 -7.245 -1.156 1.00 0.00 ATOM 658 CG GLN 88 -4.987 -5.787 -1.195 1.00 0.00 ATOM 659 CD GLN 88 -5.210 -5.218 -2.588 1.00 0.00 ATOM 660 OE1 GLN 88 -6.374 -5.021 -2.959 1.00 0.00 ATOM 661 NE2 GLN 88 -4.146 -4.967 -3.367 1.00 0.00 ATOM 662 O GLN 88 -5.175 -10.276 -1.256 1.00 0.00 ATOM 663 C GLN 88 -4.261 -9.596 -0.792 1.00 0.00 ATOM 664 N ASP 89 -3.056 -9.963 -0.949 1.00 0.00 ATOM 665 CA ASP 89 -2.578 -11.169 -1.603 1.00 0.00 ATOM 666 CB ASP 89 -1.101 -11.026 -1.975 1.00 0.00 ATOM 667 CG ASP 89 -0.563 -12.244 -2.700 1.00 0.00 ATOM 668 OD1 ASP 89 -1.303 -13.245 -2.812 1.00 0.00 ATOM 669 OD2 ASP 89 0.598 -12.199 -3.157 1.00 0.00 ATOM 670 O ASP 89 -2.019 -12.499 0.313 1.00 0.00 ATOM 671 C ASP 89 -2.734 -12.370 -0.682 1.00 0.00 ATOM 672 N THR 90 -3.679 -13.245 -1.026 1.00 0.00 ATOM 673 CA THR 90 -3.896 -14.461 -0.254 1.00 0.00 ATOM 674 CB THR 90 -5.387 -14.835 -0.199 1.00 0.00 ATOM 675 CG2 THR 90 -6.216 -13.676 0.326 1.00 0.00 ATOM 676 OG1 THR 90 -5.833 -15.175 -1.520 1.00 0.00 ATOM 677 O THR 90 -2.836 -15.631 -2.055 1.00 0.00 ATOM 678 C THR 90 -3.172 -15.644 -0.877 1.00 0.00 ATOM 679 N VAL 91 -2.984 -16.687 -0.079 1.00 0.00 ATOM 680 CA VAL 91 -2.353 -17.909 -0.550 1.00 0.00 ATOM 681 CB VAL 91 -1.864 -18.767 0.639 1.00 0.00 ATOM 682 CG1 VAL 91 -1.416 -20.144 0.152 1.00 0.00 ATOM 683 CG2 VAL 91 -0.726 -18.054 1.359 1.00 0.00 ATOM 684 O VAL 91 -4.611 -18.645 -0.866 1.00 0.00 ATOM 685 C VAL 91 -3.453 -18.672 -1.286 1.00 0.00 TER END