PFRMAT TS TARGET T0263 AUTHOR 4204-4258-2837 METHOD The SAM-T04 human predictions for CASP6 use a very similar method to METHOD the SAM-T02 method in CASP5. METHOD METHOD We start with a fully automated method: METHOD METHOD Use the SAM-T2K and SAM-T04 methods for finding homologs of the METHOD target and aligning them. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. Different neural nets are used for the METHOD SAM-T2K alignments and the SAM-T04 alignments. METHOD We currently use 7 local-structure alphabets: METHOD DSSP METHOD STRIDE METHOD STR2 an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) 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 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 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 (1.0 amino acid + 0.3 local structure) METHOD and use them to score a template library of 6400 (t04) or 9900 (t2k) templates METHOD We also used a single-track HMM to score not just the template METHOD library, but a non-redundant copy of the entire PDB. METHOD METHOD We also made a few 3-track HMMs (AA, str2, CB_burial_14_7) for METHOD finding and aligning more remote homologs. METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence (for early targets, only METHOD t2k template library was searched this way). METHOD METHOD All the logs of e-values were combined in a weighted average (with METHOD rather arbitrary weights, since we did not have time to METHOD optimize them), and the best templates ranked. Ranking was METHOD separate for predictions from the t2k and t04 multiple alignments. METHOD METHOD Alignments of the target to the top templates were made using METHOD several different alignment methods (mainly using the SAM hmmscore METHOD program, but a few alignments were made with Bob Edgar's MUSCLE METHOD profile-profile aligner). METHOD METHOD Generate fragments (short 9-residue alignments for each position) METHOD using SAM's "fragfinder" program and the 3-track HMM. METHOD METHOD Then the "undertaker" program (named because it optimizes burial) METHOD is used to try to combine the alignments and the fragments into METHOD a consistent 3D model. No single alignment or parent template METHOD was used, though in many cases one had much more influence than METHOD the others. The alignment scores were not passed to undertaker, METHOD but were used only to pick the set of alignments and fragments METHOD that undertaker would see. METHOD METHOD After the initial automatic run was finished, the results were METHOD examined by hand, and various tweaks were made to the undertaker METHOD cost function to improve the models. Many of the tweaks consisted of METHOD adding specific Hbonds, SSbonds, or distance constraints, to make the METHOD model look better to us. METHOD METHOD Undertaker uses a genetic algorithm with about 28 different operators METHOD to minimize its cost function. The cost function has many components, METHOD including various definitions of burial and compactness, sidechain METHOD rotamer preferences, steric clashes, chain breaks, predicted local METHOD backbone conformation, hydrogen bonding, disulfide bonds, and user METHOD specified constraints. The relative weights of these components were METHOD tweaked for each target, as we have not found a generally applicable METHOD set of weights. METHOD METHOD Because undertaker does not (yet) handle multimers, we sometimes added METHOD "scaffolding" constraints by hand to try to retain structure in METHOD dimerization interfaces. METHOD METHOD For multiple-domain models, we generally broke the sequence into METHOD chunks (often somewhat arbitrary overlapping chunks), and did the full METHOD method for each subchain. The alignments found were all tossed into METHOD the undertaker conformation search. In some cases, we performed METHOD undertaker runs for the subchains, and cut-and-pasted the pieces into METHOD one PDB file (with bad breaks) and let undertaker try to assemble the METHOD pieces. METHOD METHOD T0263 has moderately strong fold-recognition hits on ferredoxin-like METHOD folds particularly the dimeric alpha+beta barrel. METHOD METHOD We spent some time on the last day before the target was due, trying METHOD to get the C-terminal piece to form an edge sheet on the other METHOD monomer. Because undertaker does not yet understand multimers, we had METHOD to make a double-length sequence, optimize it, split it apart, METHOD redimerize, merge the dimer into a double-length sequence, and iterate. METHOD METHOD This is from-dimer-try4A.repack-nonPC, the monomer from the first half METHOD of a double-length chain optimized by undertaker. The sidechains were METHOD repacked by Rosetta, but as a monomer, not as a dimer. It has the METHOD lowest Rosetta energy of any of our repacked monomers. METHOD METHOD REMARK 6 REMARK 6 T0263 model 3 Thu Aug 26 22:57:08 2004 MODEL 3 PARENT 1iuj_A 1lq9_A 1q8b_A 1cvj_A 1q4r_A REMARK 7 REMARK 7 ALLPARENTS 1iuj_A 1lq9_A 1q8b_A 1cvj_A 1q4r_A 1fjc_A 1qys_A REMARK 7 ALLPARENTS 1q53_A 1edt 1bm9_A 1fxl_A 1g60_A 1dmg_A ATOM 1 N MET 1 41.867 42.224 -11.184 1.00 0.00 ATOM 2 CA MET 1 42.509 41.115 -11.947 1.00 0.00 ATOM 3 CB MET 1 44.030 41.215 -11.845 1.00 0.00 ATOM 4 CG MET 1 44.786 40.260 -12.757 1.00 0.00 ATOM 5 SD MET 1 46.569 40.530 -12.722 1.00 0.00 ATOM 6 CE MET 1 46.707 42.011 -13.719 1.00 0.00 ATOM 7 O MET 1 42.071 38.775 -12.231 1.00 0.00 ATOM 8 C MET 1 42.052 39.738 -11.465 1.00 0.00 ATOM 9 N ALA 2 41.651 39.599 -10.205 1.00 0.00 ATOM 10 CA ALA 2 41.216 38.309 -9.681 1.00 0.00 ATOM 11 CB ALA 2 42.300 37.501 -8.996 1.00 0.00 ATOM 12 O ALA 2 40.256 39.536 -7.847 1.00 0.00 ATOM 13 C ALA 2 40.171 38.559 -8.599 1.00 0.00 ATOM 14 N THR 3 39.239 37.619 -8.464 1.00 0.00 ATOM 15 CA THR 3 38.198 37.725 -7.459 1.00 0.00 ATOM 16 CB THR 3 36.817 37.362 -8.035 1.00 0.00 ATOM 17 CG2 THR 3 35.729 37.593 -6.999 1.00 0.00 ATOM 18 OG1 THR 3 36.551 38.168 -9.190 1.00 0.00 ATOM 19 O THR 3 38.952 35.621 -6.575 1.00 0.00 ATOM 20 C THR 3 38.600 36.776 -6.306 1.00 0.00 ATOM 21 N LEU 4 38.740 37.287 -5.094 1.00 0.00 ATOM 22 CA LEU 4 39.184 36.494 -3.966 1.00 0.00 ATOM 23 CB LEU 4 40.276 37.242 -3.190 1.00 0.00 ATOM 24 CG LEU 4 40.808 36.513 -1.950 1.00 0.00 ATOM 25 CD1 LEU 4 41.555 35.252 -2.364 1.00 0.00 ATOM 26 CD2 LEU 4 41.719 37.446 -1.165 1.00 0.00 ATOM 27 O LEU 4 37.094 37.061 -2.917 1.00 0.00 ATOM 28 C LEU 4 37.962 36.200 -3.110 1.00 0.00 ATOM 29 N LEU 5 37.774 34.868 -2.691 1.00 0.00 ATOM 30 CA LEU 5 36.665 34.476 -1.844 1.00 0.00 ATOM 31 CB LEU 5 35.589 33.763 -2.674 1.00 0.00 ATOM 32 CG LEU 5 34.736 34.679 -3.561 1.00 0.00 ATOM 33 CD1 LEU 5 35.486 35.011 -4.843 1.00 0.00 ATOM 34 CD2 LEU 5 33.413 33.997 -3.872 1.00 0.00 ATOM 35 O LEU 5 37.769 32.565 -0.874 1.00 0.00 ATOM 36 C LEU 5 37.092 33.580 -0.689 1.00 0.00 ATOM 37 N GLN 6 36.714 33.960 0.521 1.00 0.00 ATOM 38 CA GLN 6 37.012 33.174 1.706 1.00 0.00 ATOM 39 CB GLN 6 37.941 33.951 2.644 1.00 0.00 ATOM 40 CG GLN 6 38.342 33.186 3.895 1.00 0.00 ATOM 41 CD GLN 6 39.319 33.963 4.757 1.00 0.00 ATOM 42 OE1 GLN 6 39.604 35.135 4.496 1.00 0.00 ATOM 43 NE2 GLN 6 39.839 33.312 5.792 1.00 0.00 ATOM 44 O GLN 6 34.908 33.843 2.623 1.00 0.00 ATOM 45 C GLN 6 35.629 32.911 2.271 1.00 0.00 ATOM 46 N LEU 7 35.312 31.642 2.493 1.00 0.00 ATOM 47 CA LEU 7 34.004 31.309 3.012 1.00 0.00 ATOM 48 CB LEU 7 33.079 30.864 1.872 1.00 0.00 ATOM 49 CG LEU 7 33.740 29.993 0.796 1.00 0.00 ATOM 50 CD1 LEU 7 33.799 28.545 1.260 1.00 0.00 ATOM 51 CD2 LEU 7 32.961 30.112 -0.505 1.00 0.00 ATOM 52 O LEU 7 35.022 29.435 4.097 1.00 0.00 ATOM 53 C LEU 7 34.087 30.228 4.072 1.00 0.00 ATOM 54 N HIS 8 33.146 30.272 4.999 1.00 0.00 ATOM 55 CA HIS 8 33.075 29.285 6.055 1.00 0.00 ATOM 56 CB HIS 8 33.189 29.953 7.429 1.00 0.00 ATOM 57 CG HIS 8 34.522 30.587 7.681 1.00 0.00 ATOM 58 CD2 HIS 8 35.590 30.161 8.396 1.00 0.00 ATOM 59 ND1 HIS 8 34.872 31.815 7.162 1.00 0.00 ATOM 60 CE1 HIS 8 36.099 32.119 7.547 1.00 0.00 ATOM 61 NE2 HIS 8 36.557 31.132 8.296 1.00 0.00 ATOM 62 O HIS 8 30.672 29.239 5.742 1.00 0.00 ATOM 63 C HIS 8 31.733 28.593 5.812 1.00 0.00 ATOM 64 N PHE 9 31.783 27.279 5.677 1.00 0.00 ATOM 65 CA PHE 9 30.576 26.504 5.492 1.00 0.00 ATOM 66 CB PHE 9 30.767 25.475 4.376 1.00 0.00 ATOM 67 CG PHE 9 30.636 26.050 2.994 1.00 0.00 ATOM 68 CD1 PHE 9 30.579 27.422 2.800 1.00 0.00 ATOM 69 CD2 PHE 9 30.570 25.221 1.885 1.00 0.00 ATOM 70 CE1 PHE 9 30.459 27.953 1.530 1.00 0.00 ATOM 71 CE2 PHE 9 30.451 25.747 0.614 1.00 0.00 ATOM 72 CZ PHE 9 30.395 27.115 0.436 1.00 0.00 ATOM 73 O PHE 9 30.953 25.008 7.303 1.00 0.00 ATOM 74 C PHE 9 30.173 25.810 6.784 1.00 0.00 ATOM 75 N ALA 10 28.877 25.802 7.058 1.00 0.00 ATOM 76 CA ALA 10 28.367 25.118 8.230 1.00 0.00 ATOM 77 CB ALA 10 27.210 25.909 8.840 1.00 0.00 ATOM 78 O ALA 10 27.194 23.651 6.701 1.00 0.00 ATOM 79 C ALA 10 27.919 23.748 7.703 1.00 0.00 ATOM 80 N PHE 11 28.422 22.614 8.346 1.00 0.00 ATOM 81 CA PHE 11 27.991 21.273 7.980 1.00 0.00 ATOM 82 CB PHE 11 29.039 20.251 8.434 1.00 0.00 ATOM 83 CG PHE 11 30.305 20.078 7.659 1.00 0.00 ATOM 84 CD1 PHE 11 30.371 20.288 6.295 1.00 0.00 ATOM 85 CD2 PHE 11 31.448 19.643 8.325 1.00 0.00 ATOM 86 CE1 PHE 11 31.566 20.091 5.613 1.00 0.00 ATOM 87 CE2 PHE 11 32.642 19.455 7.651 1.00 0.00 ATOM 88 CZ PHE 11 32.687 19.674 6.284 1.00 0.00 ATOM 89 O PHE 11 26.469 21.111 9.829 1.00 0.00 ATOM 90 C PHE 11 26.627 21.003 8.614 1.00 0.00 ATOM 91 N ASN 12 25.622 20.732 7.761 1.00 0.00 ATOM 92 CA ASN 12 24.300 20.456 8.281 1.00 0.00 ATOM 93 CB ASN 12 23.218 20.966 7.346 1.00 0.00 ATOM 94 CG ASN 12 21.858 21.043 7.980 1.00 0.00 ATOM 95 ND2 ASN 12 20.927 20.325 7.406 1.00 0.00 ATOM 96 OD1 ASN 12 21.670 21.686 9.019 1.00 0.00 ATOM 97 O ASN 12 23.011 18.602 8.921 1.00 0.00 ATOM 98 C ASN 12 24.127 18.966 8.538 1.00 0.00 ATOM 99 N GLY 13 25.143 18.058 8.367 1.00 0.00 ATOM 100 CA GLY 13 25.029 16.607 8.587 1.00 0.00 ATOM 101 O GLY 13 27.322 16.919 9.272 1.00 0.00 ATOM 102 C GLY 13 26.402 16.123 9.039 1.00 0.00 ATOM 103 N PRO 14 26.471 14.769 9.618 1.00 0.00 ATOM 104 CA PRO 14 27.632 14.234 10.301 1.00 0.00 ATOM 105 CB PRO 14 26.616 12.898 10.903 1.00 0.00 ATOM 106 CG PRO 14 26.464 12.411 9.492 1.00 0.00 ATOM 107 CD PRO 14 26.128 13.677 8.748 1.00 0.00 ATOM 108 O PRO 14 29.953 13.657 10.145 1.00 0.00 ATOM 109 C PRO 14 28.987 14.174 9.602 1.00 0.00 ATOM 110 N PHE 15 29.073 14.822 8.447 1.00 0.00 ATOM 111 CA PHE 15 30.320 14.835 7.696 1.00 0.00 ATOM 112 CB PHE 15 30.070 15.283 6.254 1.00 0.00 ATOM 113 CG PHE 15 29.443 14.225 5.391 1.00 0.00 ATOM 114 CD1 PHE 15 29.054 13.009 5.933 1.00 0.00 ATOM 115 CD2 PHE 15 29.241 14.443 4.037 1.00 0.00 ATOM 116 CE1 PHE 15 28.476 12.035 5.140 1.00 0.00 ATOM 117 CE2 PHE 15 28.663 13.472 3.242 1.00 0.00 ATOM 118 CZ PHE 15 28.281 12.267 3.795 1.00 0.00 ATOM 119 O PHE 15 31.040 16.441 9.315 1.00 0.00 ATOM 120 C PHE 15 31.344 15.738 8.353 1.00 0.00 ATOM 121 N GLY 16 32.595 15.585 7.921 1.00 0.00 ATOM 122 CA GLY 16 33.712 16.370 8.426 1.00 0.00 ATOM 123 O GLY 16 35.440 16.018 6.832 1.00 0.00 ATOM 124 C GLY 16 34.678 15.499 7.647 1.00 0.00 ATOM 125 N ASP 17 34.718 14.000 8.016 1.00 0.00 ATOM 126 CA ASP 17 35.623 13.053 7.358 1.00 0.00 ATOM 127 CB ASP 17 35.900 11.853 8.268 1.00 0.00 ATOM 128 CG ASP 17 36.815 12.155 9.447 1.00 0.00 ATOM 129 OD1 ASP 17 37.433 13.193 9.442 1.00 0.00 ATOM 130 OD2 ASP 17 36.771 11.427 10.409 1.00 0.00 ATOM 131 O ASP 17 35.736 12.645 5.011 1.00 0.00 ATOM 132 C ASP 17 35.054 12.582 6.033 1.00 0.00 ATOM 133 N ALA 18 33.893 12.041 6.019 1.00 0.00 ATOM 134 CA ALA 18 33.277 11.552 4.789 1.00 0.00 ATOM 135 CB ALA 18 31.999 10.880 4.937 1.00 0.00 ATOM 136 O ALA 18 33.243 12.728 2.692 1.00 0.00 ATOM 137 C ALA 18 33.021 12.772 3.900 1.00 0.00 ATOM 138 N MET 19 32.559 13.838 4.512 1.00 0.00 ATOM 139 CA MET 19 32.268 15.065 3.769 1.00 0.00 ATOM 140 CB MET 19 31.582 16.083 4.678 1.00 0.00 ATOM 141 CG MET 19 31.232 17.399 3.999 1.00 0.00 ATOM 142 SD MET 19 29.963 17.210 2.730 1.00 0.00 ATOM 143 CE MET 19 30.956 17.304 1.244 1.00 0.00 ATOM 144 O MET 19 33.577 16.057 2.026 1.00 0.00 ATOM 145 C MET 19 33.552 15.642 3.184 1.00 0.00 ATOM 146 N ALA 20 34.608 15.709 3.990 1.00 0.00 ATOM 147 CA ALA 20 35.865 16.256 3.501 1.00 0.00 ATOM 148 CB ALA 20 36.930 16.224 4.567 1.00 0.00 ATOM 149 O ALA 20 37.070 16.095 1.451 1.00 0.00 ATOM 150 C ALA 20 36.424 15.497 2.315 1.00 0.00 ATOM 151 N GLU 21 36.272 14.127 2.368 1.00 0.00 ATOM 152 CA GLU 21 36.776 13.286 1.253 1.00 0.00 ATOM 153 CB GLU 21 36.555 11.803 1.558 1.00 0.00 ATOM 154 CG GLU 21 37.446 11.248 2.661 1.00 0.00 ATOM 155 CD GLU 21 37.086 9.827 2.990 1.00 0.00 ATOM 156 OE1 GLU 21 36.136 9.330 2.434 1.00 0.00 ATOM 157 OE2 GLU 21 37.826 9.200 3.712 1.00 0.00 ATOM 158 O GLU 21 36.742 13.936 -1.051 1.00 0.00 ATOM 159 C GLU 21 36.065 13.703 -0.040 1.00 0.00 ATOM 160 N GLN 22 34.725 13.954 0.025 1.00 0.00 ATOM 161 CA GLN 22 33.947 14.431 -1.149 1.00 0.00 ATOM 162 CB GLN 22 32.459 14.526 -0.802 1.00 0.00 ATOM 163 CG GLN 22 31.775 13.182 -0.619 1.00 0.00 ATOM 164 CD GLN 22 30.329 13.323 -0.187 1.00 0.00 ATOM 165 OE1 GLN 22 29.841 14.433 0.045 1.00 0.00 ATOM 166 NE2 GLN 22 29.634 12.197 -0.071 1.00 0.00 ATOM 167 O GLN 22 34.677 16.056 -2.744 1.00 0.00 ATOM 168 C GLN 22 34.515 15.777 -1.554 1.00 0.00 ATOM 169 N LEU 23 34.945 16.554 -0.567 1.00 0.00 ATOM 170 CA LEU 23 35.525 17.851 -0.867 1.00 0.00 ATOM 171 CB LEU 23 35.662 18.681 0.416 1.00 0.00 ATOM 172 CG LEU 23 34.618 19.791 0.591 1.00 0.00 ATOM 173 CD1 LEU 23 33.387 19.487 -0.252 1.00 0.00 ATOM 174 CD2 LEU 23 34.248 19.915 2.061 1.00 0.00 ATOM 175 O LEU 23 37.148 18.421 -2.534 1.00 0.00 ATOM 176 C LEU 23 36.880 17.708 -1.552 1.00 0.00 ATOM 177 N LYS 24 37.586 16.678 -1.358 1.00 0.00 ATOM 178 CA LYS 24 38.885 16.518 -2.014 1.00 0.00 ATOM 179 CB LYS 24 39.738 15.488 -1.271 1.00 0.00 ATOM 180 CG LYS 24 40.211 15.938 0.105 1.00 0.00 ATOM 181 CD LYS 24 41.083 14.881 0.763 1.00 0.00 ATOM 182 CE LYS 24 41.534 15.318 2.150 1.00 0.00 ATOM 183 NZ LYS 24 42.374 14.284 2.814 1.00 0.00 ATOM 184 O LYS 24 39.181 16.751 -4.377 1.00 0.00 ATOM 185 C LYS 24 38.652 16.105 -3.473 1.00 0.00 ATOM 186 N PRO 25 37.694 15.196 -3.737 1.00 0.00 ATOM 187 CA PRO 25 37.491 14.833 -5.144 1.00 0.00 ATOM 188 CB PRO 25 36.684 13.532 -5.051 1.00 0.00 ATOM 189 CG PRO 25 37.101 12.943 -3.731 1.00 0.00 ATOM 190 CD PRO 25 37.237 14.170 -2.837 1.00 0.00 ATOM 191 O PRO 25 37.297 16.305 -7.017 1.00 0.00 ATOM 192 C PRO 25 36.882 16.038 -5.881 1.00 0.00 ATOM 193 N LEU 26 36.061 16.848 -5.226 1.00 0.00 ATOM 194 CA LEU 26 35.508 18.019 -5.885 1.00 0.00 ATOM 195 CB LEU 26 34.411 18.648 -5.016 1.00 0.00 ATOM 196 CG LEU 26 33.889 20.005 -5.504 1.00 0.00 ATOM 197 CD1 LEU 26 33.278 19.861 -6.891 1.00 0.00 ATOM 198 CD2 LEU 26 32.864 20.541 -4.516 1.00 0.00 ATOM 199 O LEU 26 36.675 19.625 -7.237 1.00 0.00 ATOM 200 C LEU 26 36.627 19.007 -6.170 1.00 0.00 ATOM 201 N ALA 27 37.541 19.167 -5.199 1.00 0.00 ATOM 202 CA ALA 27 38.655 20.092 -5.358 1.00 0.00 ATOM 203 CB ALA 27 39.506 20.101 -4.085 1.00 0.00 ATOM 204 O ALA 27 39.983 20.568 -7.293 1.00 0.00 ATOM 205 C ALA 27 39.556 19.711 -6.524 1.00 0.00 ATOM 206 N GLU 28 39.807 18.413 -6.691 1.00 0.00 ATOM 207 CA GLU 28 40.659 17.943 -7.778 1.00 0.00 ATOM 208 CB GLU 28 41.026 16.471 -7.572 1.00 0.00 ATOM 209 CG GLU 28 41.980 16.218 -6.414 1.00 0.00 ATOM 210 CD GLU 28 42.194 14.745 -6.195 1.00 0.00 ATOM 211 OE1 GLU 28 41.569 13.966 -6.873 1.00 0.00 ATOM 212 OE2 GLU 28 43.064 14.400 -5.431 1.00 0.00 ATOM 213 O GLU 28 40.576 18.583 -10.097 1.00 0.00 ATOM 214 C GLU 28 39.960 18.139 -9.122 1.00 0.00 ATOM 215 N SER 29 38.669 17.845 -9.165 1.00 0.00 ATOM 216 CA SER 29 37.924 18.025 -10.408 1.00 0.00 ATOM 217 CB SER 29 36.509 17.504 -10.248 1.00 0.00 ATOM 218 OG SER 29 36.476 16.115 -10.069 1.00 0.00 ATOM 219 O SER 29 38.217 19.881 -11.930 1.00 0.00 ATOM 220 C SER 29 37.935 19.513 -10.793 1.00 0.00 ATOM 221 N ILE 30 37.605 20.371 -9.818 1.00 0.00 ATOM 222 CA ILE 30 37.538 21.792 -10.094 1.00 0.00 ATOM 223 CB ILE 30 36.904 22.566 -8.924 1.00 0.00 ATOM 224 CG1 ILE 30 36.364 23.915 -9.407 1.00 0.00 ATOM 225 CG2 ILE 30 37.915 22.762 -7.805 1.00 0.00 ATOM 226 CD1 ILE 30 35.411 23.809 -10.576 1.00 0.00 ATOM 227 O ILE 30 39.045 23.202 -11.273 1.00 0.00 ATOM 228 C ILE 30 38.916 22.369 -10.378 1.00 0.00 ATOM 229 N ASN 31 39.952 21.853 -9.754 1.00 0.00 ATOM 230 CA ASN 31 41.322 22.303 -9.997 1.00 0.00 ATOM 231 CB ASN 31 42.301 21.631 -9.052 1.00 0.00 ATOM 232 CG ASN 31 42.222 22.136 -7.638 1.00 0.00 ATOM 233 ND2 ASN 31 42.800 21.384 -6.737 1.00 0.00 ATOM 234 OD1 ASN 31 41.708 23.229 -7.376 1.00 0.00 ATOM 235 O ASN 31 42.540 22.783 -11.997 1.00 0.00 ATOM 236 C ASN 31 41.724 22.055 -11.447 1.00 0.00 ATOM 237 N GLN 32 40.990 21.179 -12.119 1.00 0.00 ATOM 238 CA GLN 32 41.259 20.873 -13.519 1.00 0.00 ATOM 239 CB GLN 32 40.883 19.422 -13.833 1.00 0.00 ATOM 240 CG GLN 32 41.668 18.391 -13.040 1.00 0.00 ATOM 241 CD GLN 32 43.162 18.489 -13.283 1.00 0.00 ATOM 242 OE1 GLN 32 43.614 18.579 -14.428 1.00 0.00 ATOM 243 NE2 GLN 32 43.939 18.466 -12.206 1.00 0.00 ATOM 244 O GLN 32 40.630 21.717 -15.661 1.00 0.00 ATOM 245 C GLN 32 40.492 21.817 -14.442 1.00 0.00 ATOM 246 N GLU 33 39.533 22.555 -13.902 1.00 0.00 ATOM 247 CA GLU 33 38.769 23.491 -14.714 1.00 0.00 ATOM 248 CB GLU 33 37.459 23.862 -14.016 1.00 0.00 ATOM 249 CG GLU 33 36.427 22.743 -13.979 1.00 0.00 ATOM 250 CD GLU 33 36.066 22.288 -15.366 1.00 0.00 ATOM 251 OE1 GLU 33 35.711 23.116 -16.170 1.00 0.00 ATOM 252 OE2 GLU 33 36.254 21.129 -15.657 1.00 0.00 ATOM 253 O GLU 33 40.150 25.324 -14.023 1.00 0.00 ATOM 254 C GLU 33 39.643 24.717 -14.967 1.00 0.00 ATOM 255 N PRO 34 39.958 25.015 -16.236 1.00 0.00 ATOM 256 CA PRO 34 40.797 26.163 -16.553 1.00 0.00 ATOM 257 CB PRO 34 40.710 26.221 -18.083 1.00 0.00 ATOM 258 CG PRO 34 40.488 24.806 -18.496 1.00 0.00 ATOM 259 CD PRO 34 39.516 24.287 -17.451 1.00 0.00 ATOM 260 O PRO 34 39.045 27.695 -15.974 1.00 0.00 ATOM 261 C PRO 34 40.236 27.417 -15.903 1.00 0.00 ATOM 262 N GLY 35 41.128 28.138 -15.243 1.00 0.00 ATOM 263 CA GLY 35 40.801 29.424 -14.637 1.00 0.00 ATOM 264 O GLY 35 40.135 30.456 -12.744 1.00 0.00 ATOM 265 C GLY 35 40.200 29.354 -13.241 1.00 0.00 ATOM 266 N PHE 36 41.031 29.364 -10.876 1.00 0.00 ATOM 267 CA PHE 36 42.448 29.613 -10.605 1.00 0.00 ATOM 268 CB PHE 36 42.688 31.101 -10.342 1.00 0.00 ATOM 269 CG PHE 36 44.140 31.487 -10.328 1.00 0.00 ATOM 270 CD1 PHE 36 44.849 31.620 -11.512 1.00 0.00 ATOM 271 CD2 PHE 36 44.800 31.717 -9.130 1.00 0.00 ATOM 272 CE1 PHE 36 46.185 31.974 -11.501 1.00 0.00 ATOM 273 CE2 PHE 36 46.135 32.072 -9.115 1.00 0.00 ATOM 274 CZ PHE 36 46.827 32.201 -10.303 1.00 0.00 ATOM 275 O PHE 36 43.685 27.888 -9.518 1.00 0.00 ATOM 276 C PHE 36 42.806 28.731 -9.409 1.00 0.00 ATOM 277 N LEU 37 41.992 28.773 -8.355 1.00 0.00 ATOM 278 CA LEU 37 42.224 27.922 -7.193 1.00 0.00 ATOM 279 CB LEU 37 43.263 28.564 -6.264 1.00 0.00 ATOM 280 CG LEU 37 43.562 27.781 -4.979 1.00 0.00 ATOM 281 CD1 LEU 37 44.273 26.478 -5.315 1.00 0.00 ATOM 282 CD2 LEU 37 44.411 28.635 -4.050 1.00 0.00 ATOM 283 O LEU 37 40.284 28.514 -5.954 1.00 0.00 ATOM 284 C LEU 37 40.992 27.594 -6.363 1.00 0.00 ATOM 285 N TRP 38 40.886 26.362 -5.875 1.00 0.00 ATOM 286 CA TRP 38 39.741 26.033 -5.036 1.00 0.00 ATOM 287 CB TRP 38 38.662 25.298 -5.839 1.00 0.00 ATOM 288 CG TRP 38 37.991 26.126 -6.891 1.00 0.00 ATOM 289 CD1 TRP 38 36.843 26.863 -6.761 1.00 0.00 ATOM 290 CD2 TRP 38 38.410 26.283 -8.251 1.00 0.00 ATOM 291 CE2 TRP 38 37.466 27.117 -8.890 1.00 0.00 ATOM 292 CE3 TRP 38 39.495 25.791 -8.991 1.00 0.00 ATOM 293 NE1 TRP 38 36.522 27.457 -7.955 1.00 0.00 ATOM 294 CZ2 TRP 38 37.574 27.472 -10.235 1.00 0.00 ATOM 295 CZ3 TRP 38 39.598 26.146 -10.331 1.00 0.00 ATOM 296 CH2 TRP 38 38.643 26.976 -10.937 1.00 0.00 ATOM 297 O TRP 38 41.043 24.153 -4.351 1.00 0.00 ATOM 298 C TRP 38 40.278 25.055 -4.006 1.00 0.00 ATOM 299 N LYS 39 40.051 25.351 -2.732 1.00 0.00 ATOM 300 CA LYS 39 40.526 24.479 -1.673 1.00 0.00 ATOM 301 CB LYS 39 41.893 24.945 -1.168 1.00 0.00 ATOM 302 CG LYS 39 42.533 24.019 -0.142 1.00 0.00 ATOM 303 CD LYS 39 43.925 24.498 0.243 1.00 0.00 ATOM 304 CE LYS 39 44.556 23.587 1.285 1.00 0.00 ATOM 305 NZ LYS 39 45.928 24.031 1.654 1.00 0.00 ATOM 306 O LYS 39 38.980 25.477 -0.142 1.00 0.00 ATOM 307 C LYS 39 39.513 24.447 -0.542 1.00 0.00 ATOM 308 N VAL 40 39.225 23.249 -0.055 1.00 0.00 ATOM 309 CA VAL 40 38.266 23.071 1.023 1.00 0.00 ATOM 310 CB VAL 40 37.047 22.248 0.565 1.00 0.00 ATOM 311 CG1 VAL 40 36.134 23.092 -0.311 1.00 0.00 ATOM 312 CG2 VAL 40 37.496 21.000 -0.180 1.00 0.00 ATOM 313 O VAL 40 39.695 21.333 1.848 1.00 0.00 ATOM 314 C VAL 40 39.107 22.385 2.088 1.00 0.00 ATOM 315 N TRP 41 39.276 22.984 3.430 1.00 0.00 ATOM 316 CA TRP 41 40.081 22.464 4.522 1.00 0.00 ATOM 317 CB TRP 41 41.021 23.547 5.054 1.00 0.00 ATOM 318 CG TRP 41 41.931 23.067 6.145 1.00 0.00 ATOM 319 CD1 TRP 41 41.806 23.318 7.479 1.00 0.00 ATOM 320 CD2 TRP 41 43.101 22.255 5.995 1.00 0.00 ATOM 321 CE2 TRP 41 43.635 22.052 7.279 1.00 0.00 ATOM 322 CE3 TRP 41 43.748 21.677 4.895 1.00 0.00 ATOM 323 NE1 TRP 41 42.828 22.714 8.170 1.00 0.00 ATOM 324 CZ2 TRP 41 44.781 21.304 7.499 1.00 0.00 ATOM 325 CZ3 TRP 41 44.897 20.926 5.115 1.00 0.00 ATOM 326 CH2 TRP 41 45.398 20.744 6.380 1.00 0.00 ATOM 327 O TRP 41 38.158 22.520 5.921 1.00 0.00 ATOM 328 C TRP 41 39.195 21.945 5.627 1.00 0.00 ATOM 329 N THR 42 39.692 20.927 6.311 1.00 0.00 ATOM 330 CA THR 42 38.965 20.440 7.474 1.00 0.00 ATOM 331 CB THR 42 39.374 19.000 7.834 1.00 0.00 ATOM 332 CG2 THR 42 39.079 18.057 6.678 1.00 0.00 ATOM 333 OG1 THR 42 40.775 18.960 8.133 1.00 0.00 ATOM 334 O THR 42 40.288 21.644 9.048 1.00 0.00 ATOM 335 C THR 42 39.158 21.301 8.706 1.00 0.00 ATOM 336 N GLU 43 38.153 21.538 9.701 1.00 0.00 ATOM 337 CA GLU 43 38.174 22.318 10.945 1.00 0.00 ATOM 338 CB GLU 43 37.183 23.481 10.863 1.00 0.00 ATOM 339 CG GLU 43 37.462 24.468 9.739 1.00 0.00 ATOM 340 CD GLU 43 38.709 25.264 10.009 1.00 0.00 ATOM 341 OE1 GLU 43 39.199 25.210 11.111 1.00 0.00 ATOM 342 OE2 GLU 43 39.235 25.837 9.084 1.00 0.00 ATOM 343 O GLU 43 37.524 20.138 11.710 1.00 0.00 ATOM 344 C GLU 43 37.840 21.291 12.018 1.00 0.00 ATOM 345 N SER 44 37.892 21.713 13.276 1.00 0.00 ATOM 346 CA SER 44 37.584 20.829 14.388 1.00 0.00 ATOM 347 CB SER 44 37.347 21.292 15.809 1.00 0.00 ATOM 348 OG SER 44 38.493 21.945 16.301 1.00 0.00 ATOM 349 O SER 44 35.425 20.663 13.361 1.00 0.00 ATOM 350 C SER 44 36.316 20.092 13.990 1.00 0.00 ATOM 351 N GLU 45 36.271 18.821 14.373 1.00 0.00 ATOM 352 CA GLU 45 35.121 17.987 14.069 1.00 0.00 ATOM 353 CB GLU 45 35.360 16.551 14.541 1.00 0.00 ATOM 354 CG GLU 45 34.228 15.585 14.218 1.00 0.00 ATOM 355 CD GLU 45 34.553 14.191 14.673 1.00 0.00 ATOM 356 OE1 GLU 45 35.621 13.992 15.203 1.00 0.00 ATOM 357 OE2 GLU 45 33.693 13.345 14.594 1.00 0.00 ATOM 358 O GLU 45 32.818 18.623 14.036 1.00 0.00 ATOM 359 C GLU 45 33.847 18.532 14.700 1.00 0.00 ATOM 360 N LYS 46 33.903 18.908 15.966 1.00 0.00 ATOM 361 CA LYS 46 32.738 19.425 16.670 1.00 0.00 ATOM 362 CB LYS 46 33.099 19.782 18.113 1.00 0.00 ATOM 363 CG LYS 46 33.396 18.582 19.003 1.00 0.00 ATOM 364 CD LYS 46 33.757 19.017 20.415 1.00 0.00 ATOM 365 CE LYS 46 34.052 17.818 21.306 1.00 0.00 ATOM 366 NZ LYS 46 34.428 18.229 22.685 1.00 0.00 ATOM 367 O LYS 46 30.923 20.900 16.138 1.00 0.00 ATOM 368 C LYS 46 32.120 20.649 15.994 1.00 0.00 ATOM 369 N ASN 47 32.926 21.400 15.252 1.00 0.00 ATOM 370 CA ASN 47 32.451 22.600 14.578 1.00 0.00 ATOM 371 CB ASN 47 33.604 23.475 14.123 1.00 0.00 ATOM 372 CG ASN 47 34.312 24.177 15.248 1.00 0.00 ATOM 373 ND2 ASN 47 35.497 24.651 14.963 1.00 0.00 ATOM 374 OD1 ASN 47 33.760 24.353 16.342 1.00 0.00 ATOM 375 O ASN 47 30.665 23.093 13.084 1.00 0.00 ATOM 376 C ASN 47 31.555 22.309 13.391 1.00 0.00 ATOM 377 N HIS 48 31.837 21.173 12.777 1.00 0.00 ATOM 378 CA HIS 48 31.045 20.824 11.601 1.00 0.00 ATOM 379 CB HIS 48 29.599 20.510 11.997 1.00 0.00 ATOM 380 CG HIS 48 29.475 19.394 12.987 1.00 0.00 ATOM 381 CD2 HIS 48 29.015 19.378 14.260 1.00 0.00 ATOM 382 ND1 HIS 48 29.853 18.099 12.699 1.00 0.00 ATOM 383 CE1 HIS 48 29.630 17.335 13.755 1.00 0.00 ATOM 384 NE2 HIS 48 29.122 18.086 14.714 1.00 0.00 ATOM 385 O HIS 48 30.149 22.672 10.377 1.00 0.00 ATOM 386 C HIS 48 31.152 22.008 10.657 1.00 0.00 ATOM 387 N GLU 49 32.452 22.454 10.457 1.00 0.00 ATOM 388 CA GLU 49 32.561 23.534 9.487 1.00 0.00 ATOM 389 CB GLU 49 32.835 24.864 10.194 1.00 0.00 ATOM 390 CG GLU 49 31.637 25.440 10.936 1.00 0.00 ATOM 391 CD GLU 49 31.977 26.750 11.588 1.00 0.00 ATOM 392 OE1 GLU 49 33.108 27.162 11.495 1.00 0.00 ATOM 393 OE2 GLU 49 31.082 27.395 12.083 1.00 0.00 ATOM 394 O GLU 49 34.547 22.383 8.817 1.00 0.00 ATOM 395 C GLU 49 33.667 23.179 8.507 1.00 0.00 ATOM 396 N ALA 50 33.580 23.747 7.307 1.00 0.00 ATOM 397 CA ALA 50 34.567 23.511 6.263 1.00 0.00 ATOM 398 CB ALA 50 33.921 22.780 5.100 1.00 0.00 ATOM 399 O ALA 50 34.147 25.699 5.390 1.00 0.00 ATOM 400 C ALA 50 34.990 24.861 5.714 1.00 0.00 ATOM 401 N GLY 51 36.250 25.135 5.586 1.00 0.00 ATOM 402 CA GLY 51 36.708 26.406 5.049 1.00 0.00 ATOM 403 O GLY 51 37.571 25.285 3.118 1.00 0.00 ATOM 404 C GLY 51 37.061 26.311 3.571 1.00 0.00 ATOM 405 N GLY 52 36.596 27.360 2.728 1.00 0.00 ATOM 406 CA GLY 52 36.936 27.393 1.306 1.00 0.00 ATOM 407 O GLY 52 37.430 29.744 1.226 1.00 0.00 ATOM 408 C GLY 52 37.795 28.602 0.948 1.00 0.00 ATOM 409 N ILE 53 38.892 28.339 0.246 1.00 0.00 ATOM 410 CA ILE 53 39.810 29.375 -0.222 1.00 0.00 ATOM 411 CB ILE 53 41.250 29.113 0.257 1.00 0.00 ATOM 412 CG1 ILE 53 41.310 29.098 1.786 1.00 0.00 ATOM 413 CG2 ILE 53 42.197 30.161 -0.307 1.00 0.00 ATOM 414 CD1 ILE 53 42.641 28.643 2.340 1.00 0.00 ATOM 415 O ILE 53 39.870 28.262 -2.323 1.00 0.00 ATOM 416 C ILE 53 39.662 29.324 -1.732 1.00 0.00 ATOM 417 N TYR 54 39.227 30.420 -2.349 1.00 0.00 ATOM 418 CA TYR 54 39.028 30.423 -3.796 1.00 0.00 ATOM 419 CB TYR 54 37.541 30.285 -4.133 1.00 0.00 ATOM 420 CG TYR 54 36.871 29.101 -3.471 1.00 0.00 ATOM 421 CD1 TYR 54 36.090 29.266 -2.337 1.00 0.00 ATOM 422 CD2 TYR 54 37.021 27.821 -3.985 1.00 0.00 ATOM 423 CE1 TYR 54 35.476 28.187 -1.729 1.00 0.00 ATOM 424 CE2 TYR 54 36.411 26.736 -3.386 1.00 0.00 ATOM 425 CZ TYR 54 35.640 26.923 -2.257 1.00 0.00 ATOM 426 OH TYR 54 35.029 25.846 -1.657 1.00 0.00 ATOM 427 O TYR 54 39.317 32.779 -4.058 1.00 0.00 ATOM 428 C TYR 54 39.562 31.659 -4.502 1.00 0.00 ATOM 429 N LEU 55 40.114 31.452 -5.694 1.00 0.00 ATOM 430 CA LEU 55 40.595 32.545 -6.539 1.00 0.00 ATOM 431 CB LEU 55 42.123 32.649 -6.452 1.00 0.00 ATOM 432 CG LEU 55 42.666 33.203 -5.129 1.00 0.00 ATOM 433 CD1 LEU 55 43.166 32.064 -4.252 1.00 0.00 ATOM 434 CD2 LEU 55 43.783 34.197 -5.413 1.00 0.00 ATOM 435 O LEU 55 40.340 31.052 -8.429 1.00 0.00 ATOM 436 C LEU 55 40.046 32.153 -7.923 1.00 0.00 ATOM 437 N PHE 56 39.505 33.335 -8.407 1.00 0.00 ATOM 438 CA PHE 56 38.919 33.242 -9.732 1.00 0.00 ATOM 439 CB PHE 56 37.435 33.564 -9.721 1.00 0.00 ATOM 440 CG PHE 56 36.561 32.662 -8.878 1.00 0.00 ATOM 441 CD1 PHE 56 35.893 33.119 -7.738 1.00 0.00 ATOM 442 CD2 PHE 56 36.388 31.317 -9.192 1.00 0.00 ATOM 443 CE1 PHE 56 35.110 32.275 -6.946 1.00 0.00 ATOM 444 CE2 PHE 56 35.587 30.499 -8.457 1.00 0.00 ATOM 445 CZ PHE 56 34.960 30.977 -7.338 1.00 0.00 ATOM 446 O PHE 56 39.809 35.364 -10.277 1.00 0.00 ATOM 447 C PHE 56 39.445 34.276 -10.709 1.00 0.00 ATOM 448 N THR 57 39.416 33.882 -12.086 1.00 0.00 ATOM 449 CA THR 57 39.883 34.868 -13.052 1.00 0.00 ATOM 450 CB THR 57 39.869 34.305 -14.485 1.00 0.00 ATOM 451 CG2 THR 57 40.296 35.373 -15.481 1.00 0.00 ATOM 452 OG1 THR 57 40.765 33.190 -14.572 1.00 0.00 ATOM 453 O THR 57 39.483 37.165 -12.707 1.00 0.00 ATOM 454 C THR 57 38.961 36.070 -12.908 1.00 0.00 ATOM 455 N ASP 58 37.744 35.813 -12.449 1.00 0.00 ATOM 456 CA ASP 58 36.751 36.869 -12.273 1.00 0.00 ATOM 457 CB ASP 58 36.433 37.535 -13.614 1.00 0.00 ATOM 458 CG ASP 58 36.029 36.567 -14.717 1.00 0.00 ATOM 459 OD1 ASP 58 35.117 35.804 -14.507 1.00 0.00 ATOM 460 OD2 ASP 58 36.526 36.703 -15.809 1.00 0.00 ATOM 461 O ASP 58 35.367 35.108 -11.398 1.00 0.00 ATOM 462 C ASP 58 35.479 36.311 -11.641 1.00 0.00 ATOM 463 N GLU 59 34.509 37.185 -11.409 1.00 0.00 ATOM 464 CA GLU 59 33.252 36.786 -10.799 1.00 0.00 ATOM 465 CB GLU 59 32.381 38.013 -10.516 1.00 0.00 ATOM 466 CG GLU 59 32.892 38.901 -9.391 1.00 0.00 ATOM 467 CD GLU 59 32.046 40.134 -9.241 1.00 0.00 ATOM 468 OE1 GLU 59 31.147 40.314 -10.027 1.00 0.00 ATOM 469 OE2 GLU 59 32.224 40.839 -8.276 1.00 0.00 ATOM 470 O GLU 59 31.761 34.937 -11.027 1.00 0.00 ATOM 471 C GLU 59 32.423 35.801 -11.608 1.00 0.00 ATOM 472 N LYS 60 32.471 35.888 -12.955 1.00 0.00 ATOM 473 CA LYS 60 31.685 34.971 -13.783 1.00 0.00 ATOM 474 CB LYS 60 31.712 35.413 -15.246 1.00 0.00 ATOM 475 CG LYS 60 30.933 36.691 -15.532 1.00 0.00 ATOM 476 CD LYS 60 31.008 37.067 -17.004 1.00 0.00 ATOM 477 CE LYS 60 30.240 38.351 -17.288 1.00 0.00 ATOM 478 NZ LYS 60 30.328 38.745 -18.720 1.00 0.00 ATOM 479 O LYS 60 31.468 32.597 -13.888 1.00 0.00 ATOM 480 C LYS 60 32.212 33.546 -13.644 1.00 0.00 ATOM 481 N SER 61 33.525 33.402 -13.470 1.00 0.00 ATOM 482 CA SER 61 34.118 32.077 -13.327 1.00 0.00 ATOM 483 CB SER 61 35.627 32.188 -13.230 1.00 0.00 ATOM 484 OG SER 61 36.194 32.690 -14.408 1.00 0.00 ATOM 485 O SER 61 33.451 30.163 -12.060 1.00 0.00 ATOM 486 C SER 61 33.525 31.391 -12.092 1.00 0.00 ATOM 487 N ALA 62 33.089 32.179 -11.105 1.00 0.00 ATOM 488 CA ALA 62 32.502 31.552 -9.904 1.00 0.00 ATOM 489 CB ALA 62 32.355 32.594 -8.822 1.00 0.00 ATOM 490 O ALA 62 30.763 29.894 -9.903 1.00 0.00 ATOM 491 C ALA 62 31.128 31.004 -10.290 1.00 0.00 ATOM 492 N LEU 63 30.393 31.793 -11.045 1.00 0.00 ATOM 493 CA LEU 63 29.071 31.379 -11.509 1.00 0.00 ATOM 494 CB LEU 63 28.390 32.529 -12.261 1.00 0.00 ATOM 495 CG LEU 63 27.966 33.719 -11.390 1.00 0.00 ATOM 496 CD1 LEU 63 27.476 34.861 -12.269 1.00 0.00 ATOM 497 CD2 LEU 63 26.879 33.278 -10.422 1.00 0.00 ATOM 498 O LEU 63 28.408 29.182 -12.236 1.00 0.00 ATOM 499 C LEU 63 29.175 30.140 -12.399 1.00 0.00 ATOM 500 N ALA 64 30.153 30.123 -13.294 1.00 0.00 ATOM 501 CA ALA 64 30.350 28.964 -14.174 1.00 0.00 ATOM 502 CB ALA 64 31.373 29.275 -15.258 1.00 0.00 ATOM 503 O ALA 64 30.250 26.632 -13.665 1.00 0.00 ATOM 504 C ALA 64 30.760 27.722 -13.406 1.00 0.00 ATOM 505 N TYR 65 31.547 27.937 -12.322 1.00 0.00 ATOM 506 CA TYR 65 31.878 26.816 -11.453 1.00 0.00 ATOM 507 CB TYR 65 32.863 27.373 -10.402 1.00 0.00 ATOM 508 CG TYR 65 32.925 26.649 -9.059 1.00 0.00 ATOM 509 CD1 TYR 65 33.339 25.315 -8.951 1.00 0.00 ATOM 510 CD2 TYR 65 32.504 27.294 -7.920 1.00 0.00 ATOM 511 CE1 TYR 65 33.340 24.658 -7.714 1.00 0.00 ATOM 512 CE2 TYR 65 32.455 26.650 -6.703 1.00 0.00 ATOM 513 CZ TYR 65 32.867 25.360 -6.587 1.00 0.00 ATOM 514 OH TYR 65 32.857 24.697 -5.375 1.00 0.00 ATOM 515 O TYR 65 30.345 25.076 -10.882 1.00 0.00 ATOM 516 C TYR 65 30.619 26.250 -10.768 1.00 0.00 ATOM 517 N LEU 66 29.740 27.126 -10.275 1.00 0.00 ATOM 518 CA LEU 66 28.533 26.540 -9.595 1.00 0.00 ATOM 519 CB LEU 66 27.845 27.602 -8.727 1.00 0.00 ATOM 520 CG LEU 66 28.657 28.083 -7.518 1.00 0.00 ATOM 521 CD1 LEU 66 27.927 29.222 -6.819 1.00 0.00 ATOM 522 CD2 LEU 66 28.883 26.921 -6.563 1.00 0.00 ATOM 523 O LEU 66 26.767 25.098 -10.298 1.00 0.00 ATOM 524 C LEU 66 27.550 25.966 -10.630 1.00 0.00 ATOM 525 N GLU 67 27.501 26.513 -11.862 1.00 0.00 ATOM 526 CA GLU 67 26.676 25.943 -12.932 1.00 0.00 ATOM 527 CB GLU 67 26.746 26.817 -14.186 1.00 0.00 ATOM 528 CG GLU 67 26.030 28.154 -14.061 1.00 0.00 ATOM 529 CD GLU 67 26.219 28.993 -15.294 1.00 0.00 ATOM 530 OE1 GLU 67 26.939 28.574 -16.170 1.00 0.00 ATOM 531 OE2 GLU 67 25.557 29.997 -15.413 1.00 0.00 ATOM 532 O GLU 67 26.504 23.840 -14.061 1.00 0.00 ATOM 533 C GLU 67 27.130 24.514 -13.243 1.00 0.00 ATOM 534 N LYS 68 28.487 24.144 -12.949 1.00 0.00 ATOM 535 CA LYS 68 29.119 22.927 -13.408 1.00 0.00 ATOM 536 CB LYS 68 30.626 22.978 -13.154 1.00 0.00 ATOM 537 CG LYS 68 31.395 21.774 -13.684 1.00 0.00 ATOM 538 CD LYS 68 31.483 21.799 -15.203 1.00 0.00 ATOM 539 CE LYS 68 32.302 20.630 -15.730 1.00 0.00 ATOM 540 NZ LYS 68 32.356 20.615 -17.216 1.00 0.00 ATOM 541 O LYS 68 27.975 21.812 -11.610 1.00 0.00 ATOM 542 C LYS 68 28.499 21.717 -12.718 1.00 0.00 ATOM 543 N HIS 69 28.679 20.551 -13.340 1.00 0.00 ATOM 544 CA HIS 69 28.181 19.271 -12.850 1.00 0.00 ATOM 545 CB HIS 69 28.321 18.189 -13.925 1.00 0.00 ATOM 546 CG HIS 69 27.375 18.356 -15.074 1.00 0.00 ATOM 547 CD2 HIS 69 27.599 18.615 -16.384 1.00 0.00 ATOM 548 ND1 HIS 69 26.007 18.256 -14.931 1.00 0.00 ATOM 549 CE1 HIS 69 25.431 18.448 -16.105 1.00 0.00 ATOM 550 NE2 HIS 69 26.374 18.667 -17.002 1.00 0.00 ATOM 551 O HIS 69 28.229 18.323 -10.659 1.00 0.00 ATOM 552 C HIS 69 28.887 18.803 -11.580 1.00 0.00 ATOM 553 N THR 70 30.234 18.938 -11.456 1.00 0.00 ATOM 554 CA THR 70 30.963 18.532 -10.253 1.00 0.00 ATOM 555 CB THR 70 32.482 18.707 -10.426 1.00 0.00 ATOM 556 CG2 THR 70 32.993 17.843 -11.569 1.00 0.00 ATOM 557 OG1 THR 70 32.779 20.082 -10.702 1.00 0.00 ATOM 558 O THR 70 30.189 18.842 -7.983 1.00 0.00 ATOM 559 C THR 70 30.458 19.365 -9.071 1.00 0.00 ATOM 560 N ALA 71 30.277 20.639 -9.314 1.00 0.00 ATOM 561 CA ALA 71 29.805 21.558 -8.283 1.00 0.00 ATOM 562 CB ALA 71 29.694 22.967 -8.828 1.00 0.00 ATOM 563 O ALA 71 28.057 21.160 -6.694 1.00 0.00 ATOM 564 C ALA 71 28.384 21.224 -7.865 1.00 0.00 ATOM 565 N ARG 72 27.512 21.024 -8.847 1.00 0.00 ATOM 566 CA ARG 72 26.108 20.740 -8.522 1.00 0.00 ATOM 567 CB ARG 72 25.209 20.815 -9.748 1.00 0.00 ATOM 568 CG ARG 72 24.989 22.217 -10.294 1.00 0.00 ATOM 569 CD ARG 72 24.172 22.270 -11.533 1.00 0.00 ATOM 570 NE ARG 72 23.979 23.607 -12.072 1.00 0.00 ATOM 571 CZ ARG 72 23.395 23.879 -13.256 1.00 0.00 ATOM 572 NH1 ARG 72 22.980 22.912 -14.043 1.00 0.00 ATOM 573 NH2 ARG 72 23.273 25.144 -13.615 1.00 0.00 ATOM 574 O ARG 72 25.074 19.210 -6.984 1.00 0.00 ATOM 575 C ARG 72 25.968 19.395 -7.807 1.00 0.00 ATOM 576 N LEU 73 27.008 18.486 -8.183 1.00 0.00 ATOM 577 CA LEU 73 26.992 17.131 -7.633 1.00 0.00 ATOM 578 CB LEU 73 28.118 16.294 -8.253 1.00 0.00 ATOM 579 CG LEU 73 28.205 14.846 -7.756 1.00 0.00 ATOM 580 CD1 LEU 73 26.921 14.100 -8.094 1.00 0.00 ATOM 581 CD2 LEU 73 29.408 14.162 -8.388 1.00 0.00 ATOM 582 O LEU 73 26.347 16.519 -5.405 1.00 0.00 ATOM 583 C LEU 73 27.123 17.165 -6.109 1.00 0.00 ATOM 584 N LYS 74 28.037 17.971 -5.591 1.00 0.00 ATOM 585 CA LYS 74 28.240 18.081 -4.154 1.00 0.00 ATOM 586 CB LYS 74 29.559 18.794 -3.852 1.00 0.00 ATOM 587 CG LYS 74 29.949 18.798 -2.380 1.00 0.00 ATOM 588 CD LYS 74 29.583 20.115 -1.713 1.00 0.00 ATOM 589 CE LYS 74 30.525 21.232 -2.140 1.00 0.00 ATOM 590 NZ LYS 74 30.110 22.551 -1.590 1.00 0.00 ATOM 591 O LYS 74 26.539 18.477 -2.479 1.00 0.00 ATOM 592 C LYS 74 27.067 18.816 -3.536 1.00 0.00 ATOM 593 N ASN 75 26.583 19.876 -4.229 1.00 0.00 ATOM 594 CA ASN 75 25.419 20.603 -3.770 1.00 0.00 ATOM 595 CB ASN 75 25.053 21.725 -4.724 1.00 0.00 ATOM 596 CG ASN 75 25.997 22.895 -4.673 1.00 0.00 ATOM 597 ND2 ASN 75 25.894 23.747 -5.662 1.00 0.00 ATOM 598 OD1 ASN 75 26.757 23.064 -3.714 1.00 0.00 ATOM 599 O ASN 75 23.409 19.972 -2.600 1.00 0.00 ATOM 600 C ASN 75 24.171 19.744 -3.543 1.00 0.00 ATOM 601 N LEU 76 23.906 18.835 -4.473 1.00 0.00 ATOM 602 CA LEU 76 22.752 17.949 -4.389 1.00 0.00 ATOM 603 CB LEU 76 22.690 17.042 -5.625 1.00 0.00 ATOM 604 CG LEU 76 22.370 17.757 -6.944 1.00 0.00 ATOM 605 CD1 LEU 76 22.495 16.784 -8.108 1.00 0.00 ATOM 606 CD2 LEU 76 20.967 18.341 -6.878 1.00 0.00 ATOM 607 O LEU 76 21.722 16.843 -2.558 1.00 0.00 ATOM 608 C LEU 76 22.771 17.107 -3.132 1.00 0.00 ATOM 609 N GLY 77 23.948 16.809 -2.613 1.00 0.00 ATOM 610 CA GLY 77 24.101 16.025 -1.384 1.00 0.00 ATOM 611 O GLY 77 25.342 17.855 -0.405 1.00 0.00 ATOM 612 C GLY 77 24.250 17.247 -0.471 1.00 0.00 ATOM 613 N VAL 78 23.091 17.679 0.221 1.00 0.00 ATOM 614 CA VAL 78 23.118 18.903 1.034 1.00 0.00 ATOM 615 CB VAL 78 21.697 19.346 1.435 1.00 0.00 ATOM 616 CG1 VAL 78 21.746 20.654 2.208 1.00 0.00 ATOM 617 CG2 VAL 78 20.817 19.489 0.204 1.00 0.00 ATOM 618 O VAL 78 23.430 18.484 3.371 1.00 0.00 ATOM 619 C VAL 78 23.961 18.659 2.275 1.00 0.00 ATOM 620 N GLU 79 25.277 18.702 2.118 1.00 0.00 ATOM 621 CA GLU 79 26.182 18.467 3.232 1.00 0.00 ATOM 622 CB GLU 79 27.500 17.869 2.733 1.00 0.00 ATOM 623 CG GLU 79 27.342 16.603 1.904 1.00 0.00 ATOM 624 CD GLU 79 26.672 15.513 2.693 1.00 0.00 ATOM 625 OE1 GLU 79 26.557 15.653 3.887 1.00 0.00 ATOM 626 OE2 GLU 79 26.174 14.590 2.091 1.00 0.00 ATOM 627 O GLU 79 26.650 19.677 5.243 1.00 0.00 ATOM 628 C GLU 79 26.470 19.732 4.026 1.00 0.00 ATOM 629 N GLU 80 26.356 20.878 3.364 1.00 0.00 ATOM 630 CA GLU 80 26.656 22.158 3.997 1.00 0.00 ATOM 631 CB GLU 80 28.166 22.405 4.017 1.00 0.00 ATOM 632 CG GLU 80 28.796 22.567 2.641 1.00 0.00 ATOM 633 CD GLU 80 28.901 21.245 1.930 1.00 0.00 ATOM 634 OE1 GLU 80 29.413 20.320 2.510 1.00 0.00 ATOM 635 OE2 GLU 80 28.369 21.132 0.850 1.00 0.00 ATOM 636 O GLU 80 25.453 23.340 2.316 1.00 0.00 ATOM 637 C GLU 80 26.023 23.408 3.402 1.00 0.00 ATOM 638 N VAL 81 25.775 24.385 4.286 1.00 0.00 ATOM 639 CA VAL 81 25.188 25.655 3.869 1.00 0.00 ATOM 640 CB VAL 81 23.905 25.972 4.659 1.00 0.00 ATOM 641 CG1 VAL 81 22.855 24.896 4.424 1.00 0.00 ATOM 642 CG2 VAL 81 24.211 26.098 6.145 1.00 0.00 ATOM 643 O VAL 81 27.356 26.206 4.727 1.00 0.00 ATOM 644 C VAL 81 26.349 26.613 4.136 1.00 0.00 ATOM 645 N VAL 82 26.297 27.790 3.580 1.00 0.00 ATOM 646 CA VAL 82 27.330 28.811 3.786 1.00 0.00 ATOM 647 CB VAL 82 27.458 29.740 2.564 1.00 0.00 ATOM 648 CG1 VAL 82 26.133 30.431 2.279 1.00 0.00 ATOM 649 CG2 VAL 82 28.556 30.768 2.788 1.00 0.00 ATOM 650 O VAL 82 25.860 30.173 5.101 1.00 0.00 ATOM 651 C VAL 82 26.943 29.591 5.036 1.00 0.00 ATOM 652 N ALA 83 27.970 29.637 6.015 1.00 0.00 ATOM 653 CA ALA 83 27.760 30.352 7.267 1.00 0.00 ATOM 654 CB ALA 83 28.620 29.750 8.380 1.00 0.00 ATOM 655 O ALA 83 27.406 32.722 7.453 1.00 0.00 ATOM 656 C ALA 83 28.127 31.818 7.040 1.00 0.00 ATOM 657 N LYS 84 29.278 32.051 6.418 1.00 0.00 ATOM 658 CA LYS 84 29.683 33.414 6.095 1.00 0.00 ATOM 659 CB LYS 84 30.413 34.050 7.279 1.00 0.00 ATOM 660 CG LYS 84 31.733 33.381 7.638 1.00 0.00 ATOM 661 CD LYS 84 32.408 34.081 8.808 1.00 0.00 ATOM 662 CE LYS 84 31.666 33.822 10.111 1.00 0.00 ATOM 663 NZ LYS 84 32.355 34.443 11.275 1.00 0.00 ATOM 664 O LYS 84 31.202 32.407 4.533 1.00 0.00 ATOM 665 C LYS 84 30.564 33.406 4.851 1.00 0.00 ATOM 666 N VAL 85 30.523 34.529 4.124 1.00 0.00 ATOM 667 CA VAL 85 31.308 34.635 2.911 1.00 0.00 ATOM 668 CB VAL 85 30.513 34.160 1.680 1.00 0.00 ATOM 669 CG1 VAL 85 29.288 35.038 1.467 1.00 0.00 ATOM 670 CG2 VAL 85 31.395 34.169 0.441 1.00 0.00 ATOM 671 O VAL 85 31.013 37.023 2.897 1.00 0.00 ATOM 672 C VAL 85 31.770 36.069 2.692 1.00 0.00 ATOM 673 N PHE 86 32.992 36.086 2.237 1.00 0.00 ATOM 674 CA PHE 86 33.578 37.387 1.958 1.00 0.00 ATOM 675 CB PHE 86 34.593 37.759 3.040 1.00 0.00 ATOM 676 CG PHE 86 34.004 37.843 4.420 1.00 0.00 ATOM 677 CD1 PHE 86 34.010 36.739 5.260 1.00 0.00 ATOM 678 CD2 PHE 86 33.443 39.024 4.881 1.00 0.00 ATOM 679 CE1 PHE 86 33.469 36.813 6.529 1.00 0.00 ATOM 680 CE2 PHE 86 32.902 39.102 6.149 1.00 0.00 ATOM 681 CZ PHE 86 32.915 37.995 6.974 1.00 0.00 ATOM 682 O PHE 86 34.965 36.438 0.249 1.00 0.00 ATOM 683 C PHE 86 34.233 37.374 0.580 1.00 0.00 ATOM 684 N ASP 87 33.670 38.208 -0.301 1.00 0.00 ATOM 685 CA ASP 87 34.117 38.333 -1.674 1.00 0.00 ATOM 686 CB ASP 87 32.919 38.421 -2.622 1.00 0.00 ATOM 687 CG ASP 87 32.010 39.618 -2.377 1.00 0.00 ATOM 688 OD1 ASP 87 31.552 39.776 -1.269 1.00 0.00 ATOM 689 OD2 ASP 87 31.906 40.448 -3.249 1.00 0.00 ATOM 690 O ASP 87 34.698 40.564 -0.997 1.00 0.00 ATOM 691 C ASP 87 34.991 39.584 -1.667 1.00 0.00 ATOM 692 N VAL 88 36.013 39.495 -2.374 1.00 0.00 ATOM 693 CA VAL 88 36.936 40.628 -2.523 1.00 0.00 ATOM 694 CB VAL 88 38.196 40.447 -1.655 1.00 0.00 ATOM 695 CG1 VAL 88 39.169 41.593 -1.886 1.00 0.00 ATOM 696 CG2 VAL 88 37.821 40.357 -0.184 1.00 0.00 ATOM 697 O VAL 88 37.326 39.653 -4.650 1.00 0.00 ATOM 698 C VAL 88 37.261 40.690 -3.985 1.00 0.00 ATOM 699 N ASN 89 37.578 41.885 -4.473 1.00 0.00 ATOM 700 CA ASN 89 37.870 42.074 -5.884 1.00 0.00 ATOM 701 CB ASN 89 36.825 42.947 -6.556 1.00 0.00 ATOM 702 CG ASN 89 35.459 42.320 -6.612 1.00 0.00 ATOM 703 ND2 ASN 89 34.534 42.921 -5.907 1.00 0.00 ATOM 704 OD1 ASN 89 35.228 41.349 -7.341 1.00 0.00 ATOM 705 O ASN 89 39.487 43.518 -6.929 1.00 0.00 ATOM 706 C ASN 89 39.260 42.667 -6.065 1.00 0.00 ATOM 707 N GLU 90 40.198 42.208 -5.244 1.00 0.00 ATOM 708 CA GLU 90 41.575 42.678 -5.328 1.00 0.00 ATOM 709 CB GLU 90 42.325 42.372 -4.030 1.00 0.00 ATOM 710 CG GLU 90 43.704 43.010 -3.937 1.00 0.00 ATOM 711 CD GLU 90 43.607 44.491 -3.701 1.00 0.00 ATOM 712 OE1 GLU 90 42.524 44.962 -3.448 1.00 0.00 ATOM 713 OE2 GLU 90 44.628 45.135 -3.662 1.00 0.00 ATOM 714 O GLU 90 42.039 40.818 -6.731 1.00 0.00 ATOM 715 C GLU 90 42.231 42.014 -6.527 1.00 0.00 ATOM 716 N PRO 91 42.710 42.834 -7.493 1.00 0.00 ATOM 717 CA PRO 91 43.363 42.261 -8.673 1.00 0.00 ATOM 718 CB PRO 91 43.771 43.444 -9.527 1.00 0.00 ATOM 719 CG PRO 91 42.850 44.600 -9.142 1.00 0.00 ATOM 720 CD PRO 91 42.312 44.281 -7.758 1.00 0.00 ATOM 721 O PRO 91 45.307 41.924 -7.313 1.00 0.00 ATOM 722 C PRO 91 44.561 41.457 -8.173 1.00 0.00 ATOM 723 N LEU 92 44.701 40.257 -8.693 1.00 0.00 ATOM 724 CA LEU 92 45.789 39.376 -8.292 1.00 0.00 ATOM 725 CB LEU 92 45.792 38.109 -9.159 1.00 0.00 ATOM 726 CG LEU 92 46.873 37.080 -8.806 1.00 0.00 ATOM 727 CD1 LEU 92 46.667 36.572 -7.385 1.00 0.00 ATOM 728 CD2 LEU 92 46.826 35.931 -9.801 1.00 0.00 ATOM 729 O LEU 92 48.023 39.772 -7.518 1.00 0.00 ATOM 730 C LEU 92 47.169 40.028 -8.363 1.00 0.00 ATOM 731 N SER 93 47.396 40.865 -9.367 1.00 0.00 ATOM 732 CA SER 93 48.695 41.515 -9.525 1.00 0.00 ATOM 733 CB SER 93 48.743 42.272 -10.837 1.00 0.00 ATOM 734 OG SER 93 47.848 43.351 -10.856 1.00 0.00 ATOM 735 O SER 93 50.205 42.843 -8.230 1.00 0.00 ATOM 736 C SER 93 49.047 42.469 -8.390 1.00 0.00 ATOM 737 N GLN 94 47.848 42.872 -7.789 1.00 0.00 ATOM 738 CA GLN 94 48.008 43.774 -6.652 1.00 0.00 ATOM 739 CB GLN 94 46.822 44.738 -6.561 1.00 0.00 ATOM 740 CG GLN 94 46.660 45.641 -7.772 1.00 0.00 ATOM 741 CD GLN 94 47.869 46.528 -7.999 1.00 0.00 ATOM 742 OE1 GLN 94 48.383 47.151 -7.065 1.00 0.00 ATOM 743 NE2 GLN 94 48.327 46.595 -9.243 1.00 0.00 ATOM 744 O GLN 94 48.451 43.681 -4.292 1.00 0.00 ATOM 745 C GLN 94 48.147 43.054 -5.311 1.00 0.00 ATOM 746 N ILE 95 47.919 41.762 -5.297 1.00 0.00 ATOM 747 CA ILE 95 47.979 40.965 -4.084 1.00 0.00 ATOM 748 CB ILE 95 46.572 40.658 -3.540 1.00 0.00 ATOM 749 CG1 ILE 95 46.666 39.892 -2.217 1.00 0.00 ATOM 750 CG2 ILE 95 45.768 39.867 -4.560 1.00 0.00 ATOM 751 CD1 ILE 95 45.358 39.809 -1.465 1.00 0.00 ATOM 752 O ILE 95 48.100 38.791 -5.028 1.00 0.00 ATOM 753 C ILE 95 48.731 39.685 -4.415 1.00 0.00 ATOM 754 N ASN 96 49.643 39.310 -3.540 1.00 0.00 ATOM 755 CA ASN 96 50.458 38.112 -3.778 1.00 0.00 ATOM 756 CB ASN 96 51.779 38.182 -3.034 1.00 0.00 ATOM 757 CG ASN 96 52.730 39.208 -3.585 1.00 0.00 ATOM 758 ND2 ASN 96 53.674 39.600 -2.767 1.00 0.00 ATOM 759 OD1 ASN 96 52.657 39.585 -4.760 1.00 0.00 ATOM 760 O ASN 96 48.817 37.096 -2.368 1.00 0.00 ATOM 761 C ASN 96 49.564 36.963 -3.347 1.00 0.00 ATOM 762 N GLN 97 49.467 35.530 -4.104 1.00 0.00 ATOM 763 CA GLN 97 48.639 34.375 -3.806 1.00 0.00 ATOM 764 CB GLN 97 48.434 33.525 -5.062 1.00 0.00 ATOM 765 CG GLN 97 47.358 32.461 -4.925 1.00 0.00 ATOM 766 CD GLN 97 47.868 31.206 -4.241 1.00 0.00 ATOM 767 OE1 GLN 97 49.014 30.794 -4.444 1.00 0.00 ATOM 768 NE2 GLN 97 47.018 30.589 -3.429 1.00 0.00 ATOM 769 O GLN 97 48.681 33.113 -1.762 1.00 0.00 ATOM 770 C GLN 97 49.333 33.581 -2.693 1.00 0.00 ATOM 771 N ALA 98 50.661 33.453 -2.781 1.00 0.00 ATOM 772 CA ALA 98 51.423 32.720 -1.773 1.00 0.00 ATOM 773 CB ALA 98 52.866 32.548 -2.226 1.00 0.00 ATOM 774 O ALA 98 51.760 32.800 0.601 1.00 0.00 ATOM 775 C ALA 98 51.566 33.439 -0.434 1.00 0.00 ATOM 776 N LYS 99 51.449 34.757 -0.459 1.00 0.00 ATOM 777 CA LYS 99 51.582 35.569 0.750 1.00 0.00 ATOM 778 CB LYS 99 50.266 35.586 1.531 1.00 0.00 ATOM 779 CG LYS 99 49.093 36.194 0.773 1.00 0.00 ATOM 780 CD LYS 99 47.808 36.110 1.583 1.00 0.00 ATOM 781 CE LYS 99 46.628 36.682 0.811 1.00 0.00 ATOM 782 NZ LYS 99 45.346 36.506 1.546 1.00 0.00 ATOM 783 O LYS 99 52.563 34.995 2.865 1.00 0.00 ATOM 784 C LYS 99 52.711 35.064 1.645 1.00 0.00 ATOM 785 N LEU 100 53.834 34.702 1.029 1.00 0.00 ATOM 786 CA LEU 100 54.989 34.201 1.802 1.00 0.00 ATOM 787 CB LEU 100 55.917 33.380 0.898 1.00 0.00 ATOM 788 CG LEU 100 57.129 32.757 1.601 1.00 0.00 ATOM 789 CD1 LEU 100 56.669 31.714 2.611 1.00 0.00 ATOM 790 CD2 LEU 100 58.053 32.133 0.565 1.00 0.00 ATOM 791 O LEU 100 56.132 36.297 1.801 1.00 0.00 ATOM 792 C LEU 100 55.769 35.329 2.457 1.00 0.00 ATOM 793 N ALA 101 55.731 34.516 4.151 1.00 0.00 ATOM 794 CA ALA 101 56.588 35.371 4.941 1.00 0.00 ATOM 795 CB ALA 101 56.319 36.851 4.696 1.00 0.00 ATOM 796 O ALA 101 55.355 34.372 6.762 1.00 0.00 ATOM 797 C ALA 101 56.354 35.037 6.406 1.00 0.00 TER END