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 This is try1-opt2, the result of fully automatic prediction. REMARK 6 REMARK 6 T0263 model 4 Thu Aug 26 22:57:08 2004 MODEL 4 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 43.357 35.087 -8.691 1.00 0.00 ATOM 2 CA MET 1 43.659 36.177 -7.719 1.00 0.00 ATOM 3 CB MET 1 45.162 36.539 -7.937 1.00 0.00 ATOM 4 CG MET 1 46.060 35.418 -7.428 1.00 0.00 ATOM 5 SD MET 1 47.798 35.753 -7.607 1.00 0.00 ATOM 6 CE MET 1 47.991 37.116 -6.387 1.00 0.00 ATOM 7 O MET 1 42.457 38.145 -7.061 1.00 0.00 ATOM 8 C MET 1 42.730 37.370 -7.956 1.00 0.00 ATOM 9 N ALA 2 42.274 37.548 -9.167 1.00 0.00 ATOM 10 CA ALA 2 41.366 38.694 -9.460 1.00 0.00 ATOM 11 CB ALA 2 40.920 38.485 -10.908 1.00 0.00 ATOM 12 O ALA 2 39.555 39.837 -8.388 1.00 0.00 ATOM 13 C ALA 2 40.081 38.756 -8.651 1.00 0.00 ATOM 14 N THR 3 39.465 37.503 -8.431 1.00 0.00 ATOM 15 CA THR 3 38.313 37.459 -7.543 1.00 0.00 ATOM 16 CB THR 3 37.097 36.860 -8.274 1.00 0.00 ATOM 17 CG2 THR 3 35.903 36.765 -7.336 1.00 0.00 ATOM 18 OG1 THR 3 36.746 37.695 -9.386 1.00 0.00 ATOM 19 O THR 3 39.254 35.527 -6.531 1.00 0.00 ATOM 20 C THR 3 38.775 36.642 -6.368 1.00 0.00 ATOM 21 N LEU 4 38.633 37.170 -5.174 1.00 0.00 ATOM 22 CA LEU 4 39.130 36.520 -3.974 1.00 0.00 ATOM 23 CB LEU 4 40.022 37.404 -3.100 1.00 0.00 ATOM 24 CG LEU 4 40.495 36.793 -1.779 1.00 0.00 ATOM 25 CD1 LEU 4 41.451 35.637 -2.032 1.00 0.00 ATOM 26 CD2 LEU 4 41.216 37.831 -0.934 1.00 0.00 ATOM 27 O LEU 4 37.054 36.984 -2.905 1.00 0.00 ATOM 28 C LEU 4 37.944 36.145 -3.086 1.00 0.00 ATOM 29 N LEU 5 37.903 34.824 -2.599 1.00 0.00 ATOM 30 CA LEU 5 36.724 34.429 -1.814 1.00 0.00 ATOM 31 CB LEU 5 35.712 33.609 -2.618 1.00 0.00 ATOM 32 CG LEU 5 34.425 33.218 -1.889 1.00 0.00 ATOM 33 CD1 LEU 5 33.341 32.831 -2.883 1.00 0.00 ATOM 34 CD2 LEU 5 34.667 32.036 -0.963 1.00 0.00 ATOM 35 O LEU 5 37.939 32.625 -0.818 1.00 0.00 ATOM 36 C LEU 5 37.186 33.582 -0.642 1.00 0.00 ATOM 37 N GLN 6 36.729 33.946 0.553 1.00 0.00 ATOM 38 CA GLN 6 37.016 33.175 1.756 1.00 0.00 ATOM 39 CB GLN 6 37.680 34.027 2.823 1.00 0.00 ATOM 40 CG GLN 6 39.135 34.366 2.505 1.00 0.00 ATOM 41 CD GLN 6 39.882 35.021 3.661 1.00 0.00 ATOM 42 OE1 GLN 6 39.397 35.047 4.800 1.00 0.00 ATOM 43 NE2 GLN 6 41.048 35.572 3.358 1.00 0.00 ATOM 44 O GLN 6 34.780 33.807 2.391 1.00 0.00 ATOM 45 C GLN 6 35.598 32.877 2.279 1.00 0.00 ATOM 46 N LEU 7 35.260 31.525 2.436 1.00 0.00 ATOM 47 CA LEU 7 33.902 31.081 2.831 1.00 0.00 ATOM 48 CB LEU 7 33.328 30.317 1.625 1.00 0.00 ATOM 49 CG LEU 7 31.983 29.600 1.884 1.00 0.00 ATOM 50 CD1 LEU 7 30.891 30.605 2.208 1.00 0.00 ATOM 51 CD2 LEU 7 31.649 28.826 0.591 1.00 0.00 ATOM 52 O LEU 7 34.944 29.237 3.945 1.00 0.00 ATOM 53 C LEU 7 33.990 30.012 3.897 1.00 0.00 ATOM 54 N HIS 8 33.014 30.018 4.792 1.00 0.00 ATOM 55 CA HIS 8 32.947 29.034 5.847 1.00 0.00 ATOM 56 CB HIS 8 32.960 29.714 7.217 1.00 0.00 ATOM 57 CG HIS 8 34.192 30.524 7.478 1.00 0.00 ATOM 58 CD2 HIS 8 34.560 31.928 7.350 1.00 0.00 ATOM 59 ND1 HIS 8 35.358 29.970 7.958 1.00 0.00 ATOM 60 CE1 HIS 8 36.283 30.939 8.089 1.00 0.00 ATOM 61 NE2 HIS 8 35.809 32.116 7.727 1.00 0.00 ATOM 62 O HIS 8 30.559 28.882 5.466 1.00 0.00 ATOM 63 C HIS 8 31.644 28.282 5.574 1.00 0.00 ATOM 64 N PHE 9 31.753 26.969 5.462 1.00 0.00 ATOM 65 CA PHE 9 30.585 26.140 5.252 1.00 0.00 ATOM 66 CB PHE 9 30.881 25.071 4.199 1.00 0.00 ATOM 67 CG PHE 9 29.729 24.144 3.936 1.00 0.00 ATOM 68 CD1 PHE 9 28.674 24.537 3.131 1.00 0.00 ATOM 69 CD2 PHE 9 29.699 22.878 4.495 1.00 0.00 ATOM 70 CE1 PHE 9 27.614 23.684 2.890 1.00 0.00 ATOM 71 CE2 PHE 9 28.639 22.024 4.254 1.00 0.00 ATOM 72 CZ PHE 9 27.599 22.422 3.455 1.00 0.00 ATOM 73 O PHE 9 30.993 24.855 7.241 1.00 0.00 ATOM 74 C PHE 9 30.165 25.434 6.533 1.00 0.00 ATOM 75 N ALA 10 28.814 25.470 6.857 1.00 0.00 ATOM 76 CA ALA 10 28.289 24.771 8.011 1.00 0.00 ATOM 77 CB ALA 10 27.127 25.543 8.617 1.00 0.00 ATOM 78 O ALA 10 27.079 23.338 6.514 1.00 0.00 ATOM 79 C ALA 10 27.827 23.405 7.490 1.00 0.00 ATOM 80 N PHE 11 28.292 22.321 8.108 1.00 0.00 ATOM 81 CA PHE 11 27.872 20.986 7.677 1.00 0.00 ATOM 82 CB PHE 11 28.936 19.948 8.034 1.00 0.00 ATOM 83 CG PHE 11 30.222 20.110 7.274 1.00 0.00 ATOM 84 CD1 PHE 11 31.275 20.829 7.812 1.00 0.00 ATOM 85 CD2 PHE 11 30.378 19.543 6.022 1.00 0.00 ATOM 86 CE1 PHE 11 32.457 20.979 7.113 1.00 0.00 ATOM 87 CE2 PHE 11 31.560 19.693 5.322 1.00 0.00 ATOM 88 CZ PHE 11 32.597 20.406 5.862 1.00 0.00 ATOM 89 O PHE 11 26.561 19.890 9.358 1.00 0.00 ATOM 90 C PHE 11 26.584 20.419 8.251 1.00 0.00 ATOM 91 N ASN 12 25.409 20.526 7.506 1.00 0.00 ATOM 92 CA ASN 12 24.125 20.074 8.016 1.00 0.00 ATOM 93 CB ASN 12 23.027 20.786 7.185 1.00 0.00 ATOM 94 CG ASN 12 23.023 22.292 7.407 1.00 0.00 ATOM 95 ND2 ASN 12 23.338 23.068 6.376 1.00 0.00 ATOM 96 OD1 ASN 12 22.670 22.705 8.516 1.00 0.00 ATOM 97 O ASN 12 22.832 18.086 8.395 1.00 0.00 ATOM 98 C ASN 12 23.855 18.575 7.923 1.00 0.00 ATOM 99 N GLY 13 24.792 17.856 7.317 1.00 0.00 ATOM 100 CA GLY 13 24.706 16.408 7.179 1.00 0.00 ATOM 101 O GLY 13 26.002 16.429 9.197 1.00 0.00 ATOM 102 C GLY 13 25.237 15.793 8.470 1.00 0.00 ATOM 103 N PRO 14 24.852 14.553 8.750 1.00 0.00 ATOM 104 CA PRO 14 25.327 13.882 9.956 1.00 0.00 ATOM 105 CB PRO 14 24.063 13.266 10.558 1.00 0.00 ATOM 106 CG PRO 14 23.264 12.821 9.379 1.00 0.00 ATOM 107 CD PRO 14 23.497 13.848 8.306 1.00 0.00 ATOM 108 O PRO 14 26.770 12.024 10.433 1.00 0.00 ATOM 109 C PRO 14 26.355 12.820 9.593 1.00 0.00 ATOM 110 N PHE 15 26.718 12.823 8.196 1.00 0.00 ATOM 111 CA PHE 15 27.718 11.867 7.753 1.00 0.00 ATOM 112 CB PHE 15 27.883 11.930 6.233 1.00 0.00 ATOM 113 CG PHE 15 26.727 11.345 5.473 1.00 0.00 ATOM 114 CD1 PHE 15 25.722 12.158 4.980 1.00 0.00 ATOM 115 CD2 PHE 15 26.644 9.981 5.251 1.00 0.00 ATOM 116 CE1 PHE 15 24.658 11.620 4.282 1.00 0.00 ATOM 117 CE2 PHE 15 25.580 9.443 4.553 1.00 0.00 ATOM 118 CZ PHE 15 24.590 10.257 4.068 1.00 0.00 ATOM 119 O PHE 15 29.287 13.223 8.951 1.00 0.00 ATOM 120 C PHE 15 29.069 12.151 8.386 1.00 0.00 ATOM 121 N GLY 16 29.963 11.173 8.285 1.00 0.00 ATOM 122 CA GLY 16 31.313 11.268 8.825 1.00 0.00 ATOM 123 O GLY 16 32.114 12.511 6.915 1.00 0.00 ATOM 124 C GLY 16 32.081 12.398 8.139 1.00 0.00 ATOM 125 N ASP 17 34.046 12.000 7.882 1.00 0.00 ATOM 126 CA ASP 17 35.012 11.451 6.936 1.00 0.00 ATOM 127 CB ASP 17 35.558 10.114 7.442 1.00 0.00 ATOM 128 CG ASP 17 36.507 10.278 8.613 1.00 0.00 ATOM 129 OD1 ASP 17 36.930 11.423 8.879 1.00 0.00 ATOM 130 OD2 ASP 17 36.830 9.262 9.264 1.00 0.00 ATOM 131 O ASP 17 34.896 11.566 4.552 1.00 0.00 ATOM 132 C ASP 17 34.340 11.231 5.593 1.00 0.00 ATOM 133 N ALA 18 33.140 10.657 5.623 1.00 0.00 ATOM 134 CA ALA 18 32.398 10.408 4.397 1.00 0.00 ATOM 135 CB ALA 18 31.082 9.711 4.705 1.00 0.00 ATOM 136 O ALA 18 32.204 11.858 2.479 1.00 0.00 ATOM 137 C ALA 18 32.108 11.743 3.700 1.00 0.00 ATOM 138 N MET 19 31.759 12.752 4.477 1.00 0.00 ATOM 139 CA MET 19 31.472 14.054 3.892 1.00 0.00 ATOM 140 CB MET 19 30.954 15.018 4.961 1.00 0.00 ATOM 141 CG MET 19 29.569 14.676 5.487 1.00 0.00 ATOM 142 SD MET 19 28.309 14.702 4.198 1.00 0.00 ATOM 143 CE MET 19 28.243 16.452 3.823 1.00 0.00 ATOM 144 O MET 19 32.713 15.149 2.161 1.00 0.00 ATOM 145 C MET 19 32.738 14.638 3.280 1.00 0.00 ATOM 146 N ALA 20 33.852 14.553 3.999 1.00 0.00 ATOM 147 CA ALA 20 35.101 15.092 3.484 1.00 0.00 ATOM 148 CB ALA 20 36.155 15.028 4.663 1.00 0.00 ATOM 149 O ALA 20 36.207 15.066 1.373 1.00 0.00 ATOM 150 C ALA 20 35.571 14.423 2.200 1.00 0.00 ATOM 151 N GLU 21 35.252 13.143 2.018 1.00 0.00 ATOM 152 CA GLU 21 35.651 12.452 0.793 1.00 0.00 ATOM 153 CB GLU 21 35.262 10.950 0.856 1.00 0.00 ATOM 154 CG GLU 21 36.199 10.166 1.790 1.00 0.00 ATOM 155 CD GLU 21 35.809 8.707 1.971 1.00 0.00 ATOM 156 OE1 GLU 21 34.611 8.384 1.527 1.00 0.00 ATOM 157 OE2 GLU 21 36.535 7.870 2.522 1.00 0.00 ATOM 158 O GLU 21 35.571 13.324 -1.449 1.00 0.00 ATOM 159 C GLU 21 34.971 13.134 -0.397 1.00 0.00 ATOM 160 N GLN 22 33.738 13.527 -0.212 1.00 0.00 ATOM 161 CA GLN 22 32.985 14.200 -1.270 1.00 0.00 ATOM 162 CB GLN 22 31.549 14.491 -0.849 1.00 0.00 ATOM 163 CG GLN 22 30.775 13.145 -0.857 1.00 0.00 ATOM 164 CD GLN 22 29.389 13.342 -0.274 1.00 0.00 ATOM 165 OE1 GLN 22 29.107 14.242 0.502 1.00 0.00 ATOM 166 NE2 GLN 22 28.496 12.430 -0.653 1.00 0.00 ATOM 167 O GLN 22 33.771 15.922 -2.734 1.00 0.00 ATOM 168 C GLN 22 33.654 15.533 -1.573 1.00 0.00 ATOM 169 N LEU 23 34.087 16.203 -0.533 1.00 0.00 ATOM 170 CA LEU 23 34.757 17.488 -0.708 1.00 0.00 ATOM 171 CB LEU 23 34.981 18.182 0.637 1.00 0.00 ATOM 172 CG LEU 23 33.725 18.644 1.378 1.00 0.00 ATOM 173 CD1 LEU 23 34.080 19.174 2.760 1.00 0.00 ATOM 174 CD2 LEU 23 33.025 19.755 0.611 1.00 0.00 ATOM 175 O LEU 23 36.428 18.054 -2.322 1.00 0.00 ATOM 176 C LEU 23 36.088 17.292 -1.430 1.00 0.00 ATOM 177 N LYS 24 36.830 16.265 -1.046 1.00 0.00 ATOM 178 CA LYS 24 38.105 15.995 -1.702 1.00 0.00 ATOM 179 CB LYS 24 38.787 14.794 -1.044 1.00 0.00 ATOM 180 CG LYS 24 39.242 15.044 0.384 1.00 0.00 ATOM 181 CD LYS 24 39.914 13.816 0.974 1.00 0.00 ATOM 182 CE LYS 24 40.340 14.054 2.414 1.00 0.00 ATOM 183 NZ LYS 24 40.978 12.851 3.012 1.00 0.00 ATOM 184 O LYS 24 38.752 16.151 -4.000 1.00 0.00 ATOM 185 C LYS 24 37.942 15.712 -3.188 1.00 0.00 ATOM 186 N PRO 25 36.887 14.992 -3.556 1.00 0.00 ATOM 187 CA PRO 25 36.654 14.714 -4.967 1.00 0.00 ATOM 188 CB PRO 25 35.478 13.804 -5.024 1.00 0.00 ATOM 189 CG PRO 25 35.615 12.998 -3.759 1.00 0.00 ATOM 190 CD PRO 25 36.058 14.024 -2.724 1.00 0.00 ATOM 191 O PRO 25 36.765 16.296 -6.774 1.00 0.00 ATOM 192 C PRO 25 36.317 16.032 -5.652 1.00 0.00 ATOM 193 N LEU 26 35.578 16.819 -5.024 1.00 0.00 ATOM 194 CA LEU 26 35.217 18.105 -5.616 1.00 0.00 ATOM 195 CB LEU 26 34.238 18.856 -4.711 1.00 0.00 ATOM 196 CG LEU 26 32.830 18.268 -4.598 1.00 0.00 ATOM 197 CD1 LEU 26 32.025 19.000 -3.536 1.00 0.00 ATOM 198 CD2 LEU 26 32.091 18.387 -5.922 1.00 0.00 ATOM 199 O LEU 26 36.695 19.565 -6.833 1.00 0.00 ATOM 200 C LEU 26 36.487 18.934 -5.789 1.00 0.00 ATOM 201 N ALA 27 37.339 18.924 -4.763 1.00 0.00 ATOM 202 CA ALA 27 38.582 19.693 -4.836 1.00 0.00 ATOM 203 CB ALA 27 39.361 19.595 -3.578 1.00 0.00 ATOM 204 O ALA 27 40.098 20.034 -6.660 1.00 0.00 ATOM 205 C ALA 27 39.467 19.227 -5.986 1.00 0.00 ATOM 206 N GLU 28 39.482 17.934 -6.187 1.00 0.00 ATOM 207 CA GLU 28 40.303 17.366 -7.251 1.00 0.00 ATOM 208 CB GLU 28 40.272 15.837 -7.199 1.00 0.00 ATOM 209 CG GLU 28 41.024 15.240 -6.022 1.00 0.00 ATOM 210 CD GLU 28 40.869 13.734 -5.934 1.00 0.00 ATOM 211 OE1 GLU 28 40.112 13.167 -6.749 1.00 0.00 ATOM 212 OE2 GLU 28 41.504 13.122 -5.050 1.00 0.00 ATOM 213 O GLU 28 40.616 18.143 -9.500 1.00 0.00 ATOM 214 C GLU 28 39.817 17.785 -8.631 1.00 0.00 ATOM 215 N SER 29 38.505 17.750 -8.832 1.00 0.00 ATOM 216 CA SER 29 37.933 18.122 -10.117 1.00 0.00 ATOM 217 CB SER 29 36.478 17.661 -10.210 1.00 0.00 ATOM 218 OG SER 29 36.391 16.246 -10.212 1.00 0.00 ATOM 219 O SER 29 38.377 20.059 -11.502 1.00 0.00 ATOM 220 C SER 29 38.027 19.609 -10.394 1.00 0.00 ATOM 221 N ILE 30 37.669 20.423 -9.402 1.00 0.00 ATOM 222 CA ILE 30 37.693 21.864 -9.642 1.00 0.00 ATOM 223 CB ILE 30 37.152 22.640 -8.428 1.00 0.00 ATOM 224 CG1 ILE 30 35.709 22.226 -8.128 1.00 0.00 ATOM 225 CG2 ILE 30 37.177 24.137 -8.697 1.00 0.00 ATOM 226 CD1 ILE 30 34.759 22.450 -9.284 1.00 0.00 ATOM 227 O ILE 30 39.216 23.320 -10.752 1.00 0.00 ATOM 228 C ILE 30 39.083 22.386 -9.969 1.00 0.00 ATOM 229 N ASN 31 40.121 21.828 -9.386 1.00 0.00 ATOM 230 CA ASN 31 41.496 22.221 -9.671 1.00 0.00 ATOM 231 CB ASN 31 42.471 21.392 -8.833 1.00 0.00 ATOM 232 CG ASN 31 42.481 21.803 -7.374 1.00 0.00 ATOM 233 ND2 ASN 31 42.962 20.913 -6.514 1.00 0.00 ATOM 234 OD1 ASN 31 42.061 22.908 -7.027 1.00 0.00 ATOM 235 O ASN 31 42.783 22.576 -11.664 1.00 0.00 ATOM 236 C ASN 31 41.836 22.000 -11.141 1.00 0.00 ATOM 237 N GLN 32 41.019 20.968 -11.729 1.00 0.00 ATOM 238 CA GLN 32 41.235 20.690 -13.145 1.00 0.00 ATOM 239 CB GLN 32 40.727 19.291 -13.500 1.00 0.00 ATOM 240 CG GLN 32 41.437 18.166 -12.765 1.00 0.00 ATOM 241 CD GLN 32 40.885 16.799 -13.117 1.00 0.00 ATOM 242 OE1 GLN 32 40.000 16.677 -13.964 1.00 0.00 ATOM 243 NE2 GLN 32 41.406 15.767 -12.465 1.00 0.00 ATOM 244 O GLN 32 40.725 21.752 -15.226 1.00 0.00 ATOM 245 C GLN 32 40.497 21.702 -14.019 1.00 0.00 ATOM 246 N GLU 33 39.589 22.477 -13.411 1.00 0.00 ATOM 247 CA GLU 33 38.880 23.460 -14.194 1.00 0.00 ATOM 248 CB GLU 33 37.669 23.988 -13.424 1.00 0.00 ATOM 249 CG GLU 33 36.563 22.963 -13.228 1.00 0.00 ATOM 250 CD GLU 33 35.379 23.522 -12.464 1.00 0.00 ATOM 251 OE1 GLU 33 35.440 24.700 -12.052 1.00 0.00 ATOM 252 OE2 GLU 33 34.390 22.783 -12.276 1.00 0.00 ATOM 253 O GLU 33 40.662 24.928 -13.686 1.00 0.00 ATOM 254 C GLU 33 39.818 24.589 -14.490 1.00 0.00 ATOM 255 N PRO 34 39.596 25.255 -15.614 1.00 0.00 ATOM 256 CA PRO 34 40.314 26.508 -15.846 1.00 0.00 ATOM 257 CB PRO 34 39.690 27.026 -17.137 1.00 0.00 ATOM 258 CG PRO 34 39.389 25.748 -17.874 1.00 0.00 ATOM 259 CD PRO 34 38.781 24.889 -16.786 1.00 0.00 ATOM 260 O PRO 34 39.001 27.583 -14.152 1.00 0.00 ATOM 261 C PRO 34 40.106 27.463 -14.679 1.00 0.00 ATOM 262 N GLY 35 41.171 28.110 -14.251 1.00 0.00 ATOM 263 CA GLY 35 41.118 29.059 -13.176 1.00 0.00 ATOM 264 O GLY 35 41.207 27.190 -11.657 1.00 0.00 ATOM 265 C GLY 35 41.152 28.391 -11.809 1.00 0.00 ATOM 266 N PHE 36 41.879 30.034 -10.959 1.00 0.00 ATOM 267 CA PHE 36 43.294 30.164 -10.627 1.00 0.00 ATOM 268 CB PHE 36 43.618 31.602 -10.219 1.00 0.00 ATOM 269 CG PHE 36 45.072 31.835 -9.920 1.00 0.00 ATOM 270 CD1 PHE 36 45.994 31.949 -10.945 1.00 0.00 ATOM 271 CD2 PHE 36 45.516 31.938 -8.613 1.00 0.00 ATOM 272 CE1 PHE 36 47.331 32.164 -10.671 1.00 0.00 ATOM 273 CE2 PHE 36 46.854 32.152 -8.338 1.00 0.00 ATOM 274 CZ PHE 36 47.760 32.265 -9.360 1.00 0.00 ATOM 275 O PHE 36 44.462 28.391 -9.516 1.00 0.00 ATOM 276 C PHE 36 43.543 29.199 -9.464 1.00 0.00 ATOM 277 N LEU 37 42.695 29.247 -8.441 1.00 0.00 ATOM 278 CA LEU 37 42.819 28.324 -7.317 1.00 0.00 ATOM 279 CB LEU 37 43.773 28.889 -6.263 1.00 0.00 ATOM 280 CG LEU 37 45.244 29.001 -6.670 1.00 0.00 ATOM 281 CD1 LEU 37 46.029 29.796 -5.637 1.00 0.00 ATOM 282 CD2 LEU 37 45.875 27.622 -6.789 1.00 0.00 ATOM 283 O LEU 37 40.710 28.944 -6.377 1.00 0.00 ATOM 284 C LEU 37 41.527 28.042 -6.561 1.00 0.00 ATOM 285 N TRP 38 41.355 26.769 -6.214 1.00 0.00 ATOM 286 CA TRP 38 40.199 26.436 -5.392 1.00 0.00 ATOM 287 CB TRP 38 39.057 26.093 -6.381 1.00 0.00 ATOM 288 CG TRP 38 37.735 25.655 -5.820 1.00 0.00 ATOM 289 CD1 TRP 38 36.650 26.453 -5.680 1.00 0.00 ATOM 290 CD2 TRP 38 37.324 24.327 -5.440 1.00 0.00 ATOM 291 CE2 TRP 38 35.980 24.423 -5.043 1.00 0.00 ATOM 292 CE3 TRP 38 37.983 23.102 -5.335 1.00 0.00 ATOM 293 NE1 TRP 38 35.588 25.722 -5.186 1.00 0.00 ATOM 294 CZ2 TRP 38 35.260 23.312 -4.585 1.00 0.00 ATOM 295 CZ3 TRP 38 37.253 21.987 -4.914 1.00 0.00 ATOM 296 CH2 TRP 38 35.915 22.119 -4.528 1.00 0.00 ATOM 297 O TRP 38 41.288 24.391 -4.803 1.00 0.00 ATOM 298 C TRP 38 40.710 25.402 -4.405 1.00 0.00 ATOM 299 N LYS 39 40.615 25.739 -3.058 1.00 0.00 ATOM 300 CA LYS 39 41.055 24.835 -2.006 1.00 0.00 ATOM 301 CB LYS 39 42.364 25.327 -1.388 1.00 0.00 ATOM 302 CG LYS 39 42.966 24.376 -0.366 1.00 0.00 ATOM 303 CD LYS 39 44.307 24.883 0.138 1.00 0.00 ATOM 304 CE LYS 39 44.862 23.981 1.229 1.00 0.00 ATOM 305 NZ LYS 39 46.199 24.440 1.701 1.00 0.00 ATOM 306 O LYS 39 39.409 25.778 -0.542 1.00 0.00 ATOM 307 C LYS 39 39.995 24.764 -0.918 1.00 0.00 ATOM 308 N VAL 40 39.693 23.550 -0.480 1.00 0.00 ATOM 309 CA VAL 40 38.693 23.337 0.552 1.00 0.00 ATOM 310 CB VAL 40 37.518 22.487 0.033 1.00 0.00 ATOM 311 CG1 VAL 40 36.514 22.229 1.145 1.00 0.00 ATOM 312 CG2 VAL 40 36.805 23.203 -1.104 1.00 0.00 ATOM 313 O VAL 40 40.256 21.828 1.539 1.00 0.00 ATOM 314 C VAL 40 39.324 22.609 1.737 1.00 0.00 ATOM 315 N TRP 41 38.997 23.021 2.910 1.00 0.00 ATOM 316 CA TRP 41 39.696 22.530 4.083 1.00 0.00 ATOM 317 CB TRP 41 40.973 23.337 4.323 1.00 0.00 ATOM 318 CG TRP 41 40.730 24.801 4.515 1.00 0.00 ATOM 319 CD1 TRP 41 40.713 25.764 3.548 1.00 0.00 ATOM 320 CD2 TRP 41 40.467 25.473 5.755 1.00 0.00 ATOM 321 CE2 TRP 41 40.302 26.840 5.462 1.00 0.00 ATOM 322 CE3 TRP 41 40.356 25.051 7.083 1.00 0.00 ATOM 323 NE1 TRP 41 40.457 26.993 4.107 1.00 0.00 ATOM 324 CZ2 TRP 41 40.032 27.789 6.446 1.00 0.00 ATOM 325 CZ3 TRP 41 40.088 25.994 8.056 1.00 0.00 ATOM 326 CH2 TRP 41 39.928 27.346 7.737 1.00 0.00 ATOM 327 O TRP 41 38.039 23.521 5.480 1.00 0.00 ATOM 328 C TRP 41 38.734 22.543 5.246 1.00 0.00 ATOM 329 N THR 42 38.756 21.479 6.208 1.00 0.00 ATOM 330 CA THR 42 37.939 21.485 7.410 1.00 0.00 ATOM 331 CB THR 42 37.362 20.059 7.779 1.00 0.00 ATOM 332 CG2 THR 42 36.574 19.502 6.615 1.00 0.00 ATOM 333 OG1 THR 42 38.434 19.178 8.059 1.00 0.00 ATOM 334 O THR 42 39.756 22.023 8.872 1.00 0.00 ATOM 335 C THR 42 38.559 22.171 8.614 1.00 0.00 ATOM 336 N GLU 43 37.737 22.911 9.354 1.00 0.00 ATOM 337 CA GLU 43 38.201 23.543 10.587 1.00 0.00 ATOM 338 CB GLU 43 37.259 24.677 10.993 1.00 0.00 ATOM 339 CG GLU 43 37.229 25.840 10.016 1.00 0.00 ATOM 340 CD GLU 43 36.247 26.921 10.424 1.00 0.00 ATOM 341 OE1 GLU 43 35.553 26.736 11.445 1.00 0.00 ATOM 342 OE2 GLU 43 36.170 27.950 9.721 1.00 0.00 ATOM 343 O GLU 43 37.945 21.232 11.152 1.00 0.00 ATOM 344 C GLU 43 38.172 22.364 11.570 1.00 0.00 ATOM 345 N SER 44 38.330 22.619 12.865 1.00 0.00 ATOM 346 CA SER 44 38.298 21.522 13.837 1.00 0.00 ATOM 347 CB SER 44 38.381 22.069 15.263 1.00 0.00 ATOM 348 OG SER 44 37.204 22.779 15.608 1.00 0.00 ATOM 349 O SER 44 36.032 21.342 13.063 1.00 0.00 ATOM 350 C SER 44 36.982 20.791 13.624 1.00 0.00 ATOM 351 N GLU 45 37.081 19.516 14.295 1.00 0.00 ATOM 352 CA GLU 45 35.984 18.587 14.079 1.00 0.00 ATOM 353 CB GLU 45 36.341 17.202 14.621 1.00 0.00 ATOM 354 CG GLU 45 35.266 16.151 14.395 1.00 0.00 ATOM 355 CD GLU 45 35.667 14.785 14.914 1.00 0.00 ATOM 356 OE1 GLU 45 36.794 14.658 15.440 1.00 0.00 ATOM 357 OE2 GLU 45 34.855 13.843 14.796 1.00 0.00 ATOM 358 O GLU 45 33.628 19.012 14.177 1.00 0.00 ATOM 359 C GLU 45 34.703 19.038 14.774 1.00 0.00 ATOM 360 N LYS 46 34.809 19.438 16.036 1.00 0.00 ATOM 361 CA LYS 46 33.638 19.872 16.795 1.00 0.00 ATOM 362 CB LYS 46 34.049 20.347 18.190 1.00 0.00 ATOM 363 CG LYS 46 34.512 19.233 19.113 1.00 0.00 ATOM 364 CD LYS 46 34.911 19.775 20.476 1.00 0.00 ATOM 365 CE LYS 46 35.379 18.660 21.398 1.00 0.00 ATOM 366 NZ LYS 46 35.802 19.180 22.728 1.00 0.00 ATOM 367 O LYS 46 31.683 21.193 16.371 1.00 0.00 ATOM 368 C LYS 46 32.881 21.026 16.140 1.00 0.00 ATOM 369 N ASN 47 33.661 21.850 15.336 1.00 0.00 ATOM 370 CA ASN 47 33.065 23.009 14.679 1.00 0.00 ATOM 371 CB ASN 47 34.152 23.892 14.062 1.00 0.00 ATOM 372 CG ASN 47 34.946 24.654 15.104 1.00 0.00 ATOM 373 ND2 ASN 47 36.143 25.092 14.732 1.00 0.00 ATOM 374 OD1 ASN 47 34.486 24.846 16.230 1.00 0.00 ATOM 375 O ASN 47 31.152 23.369 13.307 1.00 0.00 ATOM 376 C ASN 47 32.108 22.644 13.562 1.00 0.00 ATOM 377 N HIS 48 32.355 21.573 12.899 1.00 0.00 ATOM 378 CA HIS 48 31.531 21.133 11.774 1.00 0.00 ATOM 379 CB HIS 48 30.117 20.793 12.246 1.00 0.00 ATOM 380 CG HIS 48 30.069 19.720 13.287 1.00 0.00 ATOM 381 CD2 HIS 48 29.670 19.645 14.686 1.00 0.00 ATOM 382 ND1 HIS 48 30.461 18.422 13.038 1.00 0.00 ATOM 383 CE1 HIS 48 30.305 17.694 14.158 1.00 0.00 ATOM 384 NE2 HIS 48 29.831 18.421 15.150 1.00 0.00 ATOM 385 O HIS 48 30.396 22.690 10.305 1.00 0.00 ATOM 386 C HIS 48 31.474 22.273 10.751 1.00 0.00 ATOM 387 N GLU 49 32.752 22.839 10.474 1.00 0.00 ATOM 388 CA GLU 49 32.857 23.899 9.476 1.00 0.00 ATOM 389 CB GLU 49 33.130 25.245 10.150 1.00 0.00 ATOM 390 CG GLU 49 32.004 25.726 11.052 1.00 0.00 ATOM 391 CD GLU 49 32.299 27.074 11.681 1.00 0.00 ATOM 392 OE1 GLU 49 33.399 27.614 11.441 1.00 0.00 ATOM 393 OE2 GLU 49 31.428 27.589 12.414 1.00 0.00 ATOM 394 O GLU 49 34.934 22.878 8.855 1.00 0.00 ATOM 395 C GLU 49 33.994 23.599 8.513 1.00 0.00 ATOM 396 N ALA 50 33.895 24.150 7.307 1.00 0.00 ATOM 397 CA ALA 50 34.904 23.961 6.278 1.00 0.00 ATOM 398 CB ALA 50 34.366 23.077 5.164 1.00 0.00 ATOM 399 O ALA 50 34.382 26.142 5.451 1.00 0.00 ATOM 400 C ALA 50 35.262 25.329 5.724 1.00 0.00 ATOM 401 N GLY 51 36.630 25.608 5.610 1.00 0.00 ATOM 402 CA GLY 51 37.066 26.883 5.069 1.00 0.00 ATOM 403 O GLY 51 38.030 25.787 3.169 1.00 0.00 ATOM 404 C GLY 51 37.441 26.783 3.595 1.00 0.00 ATOM 405 N GLY 52 37.101 27.818 2.821 1.00 0.00 ATOM 406 CA GLY 52 37.423 27.844 1.394 1.00 0.00 ATOM 407 O GLY 52 37.907 30.199 1.365 1.00 0.00 ATOM 408 C GLY 52 38.246 29.071 1.014 1.00 0.00 ATOM 409 N ILE 53 39.342 28.826 0.304 1.00 0.00 ATOM 410 CA ILE 53 40.228 29.882 -0.186 1.00 0.00 ATOM 411 CB ILE 53 41.687 29.637 0.237 1.00 0.00 ATOM 412 CG1 ILE 53 41.803 29.613 1.764 1.00 0.00 ATOM 413 CG2 ILE 53 42.590 30.740 -0.296 1.00 0.00 ATOM 414 CD1 ILE 53 43.158 29.168 2.267 1.00 0.00 ATOM 415 O ILE 53 40.394 28.781 -2.288 1.00 0.00 ATOM 416 C ILE 53 40.067 29.808 -1.694 1.00 0.00 ATOM 417 N TYR 54 39.599 30.884 -2.318 1.00 0.00 ATOM 418 CA TYR 54 39.381 30.864 -3.762 1.00 0.00 ATOM 419 CB TYR 54 37.876 30.725 -4.135 1.00 0.00 ATOM 420 CG TYR 54 37.248 29.550 -3.429 1.00 0.00 ATOM 421 CD1 TYR 54 36.751 29.677 -2.105 1.00 0.00 ATOM 422 CD2 TYR 54 37.161 28.281 -3.988 1.00 0.00 ATOM 423 CE1 TYR 54 36.193 28.597 -1.431 1.00 0.00 ATOM 424 CE2 TYR 54 36.610 27.218 -3.327 1.00 0.00 ATOM 425 CZ TYR 54 36.127 27.351 -2.041 1.00 0.00 ATOM 426 OH TYR 54 35.568 26.317 -1.327 1.00 0.00 ATOM 427 O TYR 54 39.693 33.226 -4.017 1.00 0.00 ATOM 428 C TYR 54 39.873 32.107 -4.492 1.00 0.00 ATOM 429 N LEU 55 40.563 31.782 -5.660 1.00 0.00 ATOM 430 CA LEU 55 40.986 32.893 -6.511 1.00 0.00 ATOM 431 CB LEU 55 42.510 33.023 -6.506 1.00 0.00 ATOM 432 CG LEU 55 43.157 33.362 -5.161 1.00 0.00 ATOM 433 CD1 LEU 55 44.674 33.282 -5.259 1.00 0.00 ATOM 434 CD2 LEU 55 42.782 34.769 -4.724 1.00 0.00 ATOM 435 O LEU 55 40.695 31.462 -8.425 1.00 0.00 ATOM 436 C LEU 55 40.471 32.561 -7.919 1.00 0.00 ATOM 437 N PHE 56 39.730 33.482 -8.524 1.00 0.00 ATOM 438 CA PHE 56 39.185 33.253 -9.857 1.00 0.00 ATOM 439 CB PHE 56 37.655 33.224 -9.813 1.00 0.00 ATOM 440 CG PHE 56 37.094 32.104 -8.986 1.00 0.00 ATOM 441 CD1 PHE 56 36.773 32.300 -7.655 1.00 0.00 ATOM 442 CD2 PHE 56 36.887 30.851 -9.539 1.00 0.00 ATOM 443 CE1 PHE 56 36.257 31.269 -6.892 1.00 0.00 ATOM 444 CE2 PHE 56 36.370 29.820 -8.778 1.00 0.00 ATOM 445 CZ PHE 56 36.056 30.024 -7.460 1.00 0.00 ATOM 446 O PHE 56 39.921 35.465 -10.414 1.00 0.00 ATOM 447 C PHE 56 39.604 34.349 -10.829 1.00 0.00 ATOM 448 N THR 57 39.550 34.041 -12.123 1.00 0.00 ATOM 449 CA THR 57 39.898 35.003 -13.163 1.00 0.00 ATOM 450 CB THR 57 39.823 34.370 -14.565 1.00 0.00 ATOM 451 CG2 THR 57 40.151 35.402 -15.633 1.00 0.00 ATOM 452 OG1 THR 57 40.763 33.293 -14.657 1.00 0.00 ATOM 453 O THR 57 39.280 37.298 -13.455 1.00 0.00 ATOM 454 C THR 57 38.929 36.174 -13.107 1.00 0.00 ATOM 455 N ASP 58 37.569 35.779 -12.729 1.00 0.00 ATOM 456 CA ASP 58 36.593 36.853 -12.579 1.00 0.00 ATOM 457 CB ASP 58 36.248 37.457 -13.942 1.00 0.00 ATOM 458 CG ASP 58 35.625 38.835 -13.828 1.00 0.00 ATOM 459 OD1 ASP 58 35.426 39.304 -12.688 1.00 0.00 ATOM 460 OD2 ASP 58 35.338 39.445 -14.879 1.00 0.00 ATOM 461 O ASP 58 35.211 35.149 -11.600 1.00 0.00 ATOM 462 C ASP 58 35.308 36.327 -11.948 1.00 0.00 ATOM 463 N GLU 59 34.357 37.228 -11.677 1.00 0.00 ATOM 464 CA GLU 59 33.115 36.858 -11.026 1.00 0.00 ATOM 465 CB GLU 59 32.260 38.100 -10.758 1.00 0.00 ATOM 466 CG GLU 59 32.808 39.007 -9.668 1.00 0.00 ATOM 467 CD GLU 59 31.988 40.270 -9.495 1.00 0.00 ATOM 468 OE1 GLU 59 31.033 40.470 -10.276 1.00 0.00 ATOM 469 OE2 GLU 59 32.300 41.061 -8.582 1.00 0.00 ATOM 470 O GLU 59 31.543 35.073 -11.208 1.00 0.00 ATOM 471 C GLU 59 32.229 35.904 -11.810 1.00 0.00 ATOM 472 N LYS 60 32.229 36.023 -13.155 1.00 0.00 ATOM 473 CA LYS 60 31.386 35.124 -13.933 1.00 0.00 ATOM 474 CB LYS 60 31.349 35.516 -15.406 1.00 0.00 ATOM 475 CG LYS 60 30.890 36.950 -15.666 1.00 0.00 ATOM 476 CD LYS 60 30.708 37.206 -17.149 1.00 0.00 ATOM 477 CE LYS 60 30.421 38.654 -17.437 1.00 0.00 ATOM 478 NZ LYS 60 30.398 38.955 -18.924 1.00 0.00 ATOM 479 O LYS 60 30.960 32.786 -13.607 1.00 0.00 ATOM 480 C LYS 60 31.805 33.672 -13.733 1.00 0.00 ATOM 481 N SER 61 33.147 33.412 -13.707 1.00 0.00 ATOM 482 CA SER 61 33.653 32.058 -13.524 1.00 0.00 ATOM 483 CB SER 61 35.143 31.982 -13.725 1.00 0.00 ATOM 484 OG SER 61 35.425 32.202 -15.101 1.00 0.00 ATOM 485 O SER 61 32.922 30.378 -11.928 1.00 0.00 ATOM 486 C SER 61 33.334 31.531 -12.129 1.00 0.00 ATOM 487 N ALA 62 33.424 32.359 -11.093 1.00 0.00 ATOM 488 CA ALA 62 33.182 31.955 -9.716 1.00 0.00 ATOM 489 CB ALA 62 33.446 33.152 -8.814 1.00 0.00 ATOM 490 O ALA 62 31.383 30.510 -9.027 1.00 0.00 ATOM 491 C ALA 62 31.707 31.571 -9.571 1.00 0.00 ATOM 492 N LEU 63 30.862 32.422 -10.071 1.00 0.00 ATOM 493 CA LEU 63 29.430 32.153 -9.986 1.00 0.00 ATOM 494 CB LEU 63 28.658 33.387 -10.460 1.00 0.00 ATOM 495 CG LEU 63 28.774 34.635 -9.586 1.00 0.00 ATOM 496 CD1 LEU 63 28.121 35.830 -10.265 1.00 0.00 ATOM 497 CD2 LEU 63 28.090 34.419 -8.245 1.00 0.00 ATOM 498 O LEU 63 28.238 30.123 -10.356 1.00 0.00 ATOM 499 C LEU 63 29.031 30.951 -10.815 1.00 0.00 ATOM 500 N ALA 64 29.559 30.852 -12.029 1.00 0.00 ATOM 501 CA ALA 64 29.216 29.718 -12.886 1.00 0.00 ATOM 502 CB ALA 64 29.887 29.868 -14.243 1.00 0.00 ATOM 503 O ALA 64 28.940 27.454 -12.133 1.00 0.00 ATOM 504 C ALA 64 29.678 28.440 -12.185 1.00 0.00 ATOM 505 N TYR 65 30.839 28.504 -11.540 1.00 0.00 ATOM 506 CA TYR 65 31.357 27.345 -10.818 1.00 0.00 ATOM 507 CB TYR 65 32.800 27.619 -10.391 1.00 0.00 ATOM 508 CG TYR 65 33.766 27.753 -11.547 1.00 0.00 ATOM 509 CD1 TYR 65 33.418 27.318 -12.819 1.00 0.00 ATOM 510 CD2 TYR 65 35.023 28.317 -11.362 1.00 0.00 ATOM 511 CE1 TYR 65 34.293 27.437 -13.882 1.00 0.00 ATOM 512 CE2 TYR 65 35.912 28.443 -12.413 1.00 0.00 ATOM 513 CZ TYR 65 35.536 27.997 -13.679 1.00 0.00 ATOM 514 OH TYR 65 36.410 28.118 -14.735 1.00 0.00 ATOM 515 O TYR 65 30.406 25.803 -9.274 1.00 0.00 ATOM 516 C TYR 65 30.571 26.978 -9.582 1.00 0.00 ATOM 517 N LEU 66 30.105 27.993 -8.864 1.00 0.00 ATOM 518 CA LEU 66 29.323 27.760 -7.666 1.00 0.00 ATOM 519 CB LEU 66 28.996 29.084 -6.974 1.00 0.00 ATOM 520 CG LEU 66 28.185 28.991 -5.680 1.00 0.00 ATOM 521 CD1 LEU 66 28.942 28.195 -4.628 1.00 0.00 ATOM 522 CD2 LEU 66 27.906 30.376 -5.118 1.00 0.00 ATOM 523 O LEU 66 27.551 26.184 -7.378 1.00 0.00 ATOM 524 C LEU 66 28.031 27.060 -8.080 1.00 0.00 ATOM 525 N GLU 67 27.478 27.436 -9.226 1.00 0.00 ATOM 526 CA GLU 67 26.262 26.799 -9.710 1.00 0.00 ATOM 527 CB GLU 67 25.693 27.529 -10.969 1.00 0.00 ATOM 528 CG GLU 67 25.102 28.871 -10.587 1.00 0.00 ATOM 529 CD GLU 67 24.812 29.720 -11.815 1.00 0.00 ATOM 530 OE1 GLU 67 25.495 29.553 -12.868 1.00 0.00 ATOM 531 OE2 GLU 67 23.948 30.562 -11.749 1.00 0.00 ATOM 532 O GLU 67 25.747 24.453 -9.706 1.00 0.00 ATOM 533 C GLU 67 26.558 25.332 -10.008 1.00 0.00 ATOM 534 N LYS 68 27.741 25.062 -10.580 1.00 0.00 ATOM 535 CA LYS 68 28.133 23.691 -10.901 1.00 0.00 ATOM 536 CB LYS 68 29.315 23.617 -11.776 1.00 0.00 ATOM 537 CG LYS 68 29.141 24.257 -13.160 1.00 0.00 ATOM 538 CD LYS 68 30.479 24.175 -13.894 1.00 0.00 ATOM 539 CE LYS 68 30.630 25.040 -15.127 1.00 0.00 ATOM 540 NZ LYS 68 31.871 24.765 -15.861 1.00 0.00 ATOM 541 O LYS 68 27.758 21.780 -9.486 1.00 0.00 ATOM 542 C LYS 68 28.305 22.872 -9.625 1.00 0.00 ATOM 543 N HIS 69 29.126 23.419 -8.632 1.00 0.00 ATOM 544 CA HIS 69 29.362 22.746 -7.379 1.00 0.00 ATOM 545 CB HIS 69 30.293 23.573 -6.492 1.00 0.00 ATOM 546 CG HIS 69 30.719 22.869 -5.241 1.00 0.00 ATOM 547 CD2 HIS 69 30.483 23.048 -3.816 1.00 0.00 ATOM 548 ND1 HIS 69 31.538 21.760 -5.254 1.00 0.00 ATOM 549 CE1 HIS 69 31.744 21.354 -3.989 1.00 0.00 ATOM 550 NE2 HIS 69 31.115 22.122 -3.121 1.00 0.00 ATOM 551 O HIS 69 28.001 21.586 -5.788 1.00 0.00 ATOM 552 C HIS 69 28.084 22.509 -6.597 1.00 0.00 ATOM 553 N THR 70 27.093 23.351 -6.785 1.00 0.00 ATOM 554 CA THR 70 25.837 23.197 -6.065 1.00 0.00 ATOM 555 CB THR 70 24.842 24.318 -6.420 1.00 0.00 ATOM 556 CG2 THR 70 23.526 24.113 -5.687 1.00 0.00 ATOM 557 OG1 THR 70 25.392 25.586 -6.040 1.00 0.00 ATOM 558 O THR 70 24.663 21.172 -5.528 1.00 0.00 ATOM 559 C THR 70 25.168 21.871 -6.409 1.00 0.00 ATOM 560 N ALA 71 25.162 21.527 -7.686 1.00 0.00 ATOM 561 CA ALA 71 24.569 20.276 -8.139 1.00 0.00 ATOM 562 CB ALA 71 24.584 20.264 -9.690 1.00 0.00 ATOM 563 O ALA 71 24.702 18.078 -7.192 1.00 0.00 ATOM 564 C ALA 71 25.311 19.085 -7.551 1.00 0.00 ATOM 565 N ARG 72 26.652 19.165 -7.529 1.00 0.00 ATOM 566 CA ARG 72 27.464 18.088 -6.981 1.00 0.00 ATOM 567 CB ARG 72 28.941 18.352 -7.275 1.00 0.00 ATOM 568 CG ARG 72 29.243 18.228 -8.767 1.00 0.00 ATOM 569 CD ARG 72 30.687 18.521 -9.140 1.00 0.00 ATOM 570 NE ARG 72 30.932 18.155 -10.537 1.00 0.00 ATOM 571 CZ ARG 72 31.984 18.551 -11.251 1.00 0.00 ATOM 572 NH1 ARG 72 32.900 19.338 -10.705 1.00 0.00 ATOM 573 NH2 ARG 72 32.120 18.154 -12.512 1.00 0.00 ATOM 574 O ARG 72 27.113 16.778 -5.006 1.00 0.00 ATOM 575 C ARG 72 27.116 17.899 -5.511 1.00 0.00 ATOM 576 N LEU 73 26.856 19.002 -4.816 1.00 0.00 ATOM 577 CA LEU 73 26.477 18.930 -3.412 1.00 0.00 ATOM 578 CB LEU 73 26.351 20.293 -2.776 1.00 0.00 ATOM 579 CG LEU 73 25.793 20.332 -1.347 1.00 0.00 ATOM 580 CD1 LEU 73 26.755 19.660 -0.381 1.00 0.00 ATOM 581 CD2 LEU 73 25.526 21.757 -0.921 1.00 0.00 ATOM 582 O LEU 73 25.050 17.236 -2.480 1.00 0.00 ATOM 583 C LEU 73 25.178 18.141 -3.306 1.00 0.00 ATOM 584 N LYS 74 24.174 18.552 -4.168 1.00 0.00 ATOM 585 CA LYS 74 22.888 17.860 -4.148 1.00 0.00 ATOM 586 CB LYS 74 21.927 18.486 -5.161 1.00 0.00 ATOM 587 CG LYS 74 21.438 19.873 -4.778 1.00 0.00 ATOM 588 CD LYS 74 20.489 20.433 -5.824 1.00 0.00 ATOM 589 CE LYS 74 20.018 21.829 -5.452 1.00 0.00 ATOM 590 NZ LYS 74 19.114 22.405 -6.486 1.00 0.00 ATOM 591 O LYS 74 22.530 15.499 -3.896 1.00 0.00 ATOM 592 C LYS 74 23.126 16.388 -4.503 1.00 0.00 ATOM 593 N ASN 75 23.983 16.139 -5.493 1.00 0.00 ATOM 594 CA ASN 75 24.308 14.773 -5.899 1.00 0.00 ATOM 595 CB ASN 75 25.276 14.782 -7.084 1.00 0.00 ATOM 596 CG ASN 75 24.609 15.205 -8.378 1.00 0.00 ATOM 597 ND2 ASN 75 25.414 15.632 -9.345 1.00 0.00 ATOM 598 OD1 ASN 75 23.385 15.148 -8.505 1.00 0.00 ATOM 599 O ASN 75 24.931 12.747 -4.801 1.00 0.00 ATOM 600 C ASN 75 24.960 13.972 -4.781 1.00 0.00 ATOM 601 N LEU 76 25.606 14.730 -3.791 1.00 0.00 ATOM 602 CA LEU 76 26.252 14.076 -2.664 1.00 0.00 ATOM 603 CB LEU 76 27.415 14.925 -2.146 1.00 0.00 ATOM 604 CG LEU 76 28.554 15.188 -3.132 1.00 0.00 ATOM 605 CD1 LEU 76 29.592 16.116 -2.520 1.00 0.00 ATOM 606 CD2 LEU 76 29.246 13.889 -3.515 1.00 0.00 ATOM 607 O LEU 76 25.637 13.561 -0.401 1.00 0.00 ATOM 608 C LEU 76 25.256 13.874 -1.530 1.00 0.00 ATOM 609 N GLY 77 23.977 14.075 -1.838 1.00 0.00 ATOM 610 CA GLY 77 22.934 13.889 -0.849 1.00 0.00 ATOM 611 O GLY 77 22.156 14.812 1.199 1.00 0.00 ATOM 612 C GLY 77 22.740 15.016 0.133 1.00 0.00 ATOM 613 N VAL 78 23.186 16.210 -0.136 1.00 0.00 ATOM 614 CA VAL 78 23.087 17.343 0.773 1.00 0.00 ATOM 615 CB VAL 78 24.352 18.220 0.819 1.00 0.00 ATOM 616 CG1 VAL 78 24.128 19.432 1.710 1.00 0.00 ATOM 617 CG2 VAL 78 25.530 17.431 1.369 1.00 0.00 ATOM 618 O VAL 78 21.802 18.486 -0.884 1.00 0.00 ATOM 619 C VAL 78 21.928 18.214 0.307 1.00 0.00 ATOM 620 N GLU 79 21.063 18.620 1.237 1.00 0.00 ATOM 621 CA GLU 79 19.980 19.524 0.884 1.00 0.00 ATOM 622 CB GLU 79 18.624 18.877 1.175 1.00 0.00 ATOM 623 CG GLU 79 18.339 17.636 0.345 1.00 0.00 ATOM 624 CD GLU 79 16.973 17.042 0.637 1.00 0.00 ATOM 625 OE1 GLU 79 16.237 17.624 1.460 1.00 0.00 ATOM 626 OE2 GLU 79 16.642 15.995 0.041 1.00 0.00 ATOM 627 O GLU 79 18.856 21.564 1.363 1.00 0.00 ATOM 628 C GLU 79 19.865 20.890 1.559 1.00 0.00 ATOM 629 N GLU 80 20.723 21.202 2.525 1.00 0.00 ATOM 630 CA GLU 80 20.697 22.537 3.133 1.00 0.00 ATOM 631 CB GLU 80 20.512 22.432 4.649 1.00 0.00 ATOM 632 CG GLU 80 19.194 21.805 5.071 1.00 0.00 ATOM 633 CD GLU 80 19.101 21.596 6.569 1.00 0.00 ATOM 634 OE1 GLU 80 20.083 21.912 7.275 1.00 0.00 ATOM 635 OE2 GLU 80 18.049 21.118 7.040 1.00 0.00 ATOM 636 O GLU 80 23.099 22.436 3.140 1.00 0.00 ATOM 637 C GLU 80 22.087 22.963 2.678 1.00 0.00 ATOM 638 N VAL 81 21.736 24.093 1.778 1.00 0.00 ATOM 639 CA VAL 81 22.928 24.543 1.083 1.00 0.00 ATOM 640 CB VAL 81 22.855 24.072 -0.359 1.00 0.00 ATOM 641 CG1 VAL 81 23.973 24.634 -1.154 1.00 0.00 ATOM 642 CG2 VAL 81 22.799 22.560 -0.417 1.00 0.00 ATOM 643 O VAL 81 22.154 26.799 0.843 1.00 0.00 ATOM 644 C VAL 81 23.096 26.058 1.096 1.00 0.00 ATOM 645 N VAL 82 24.232 26.513 1.584 1.00 0.00 ATOM 646 CA VAL 82 24.504 27.945 1.588 1.00 0.00 ATOM 647 CB VAL 82 25.038 28.415 2.953 1.00 0.00 ATOM 648 CG1 VAL 82 25.360 29.901 2.917 1.00 0.00 ATOM 649 CG2 VAL 82 24.003 28.174 4.042 1.00 0.00 ATOM 650 O VAL 82 26.595 27.557 0.508 1.00 0.00 ATOM 651 C VAL 82 25.543 28.189 0.514 1.00 0.00 ATOM 652 N ALA 83 25.249 29.124 -0.377 1.00 0.00 ATOM 653 CA ALA 83 26.165 29.487 -1.433 1.00 0.00 ATOM 654 CB ALA 83 25.501 29.318 -2.791 1.00 0.00 ATOM 655 O ALA 83 25.603 31.770 -1.037 1.00 0.00 ATOM 656 C ALA 83 26.497 30.935 -1.150 1.00 0.00 ATOM 657 N LYS 84 27.774 31.221 -0.967 1.00 0.00 ATOM 658 CA LYS 84 28.222 32.579 -0.686 1.00 0.00 ATOM 659 CB LYS 84 28.748 32.682 0.748 1.00 0.00 ATOM 660 CG LYS 84 27.689 32.457 1.815 1.00 0.00 ATOM 661 CD LYS 84 28.271 32.613 3.210 1.00 0.00 ATOM 662 CE LYS 84 27.235 32.306 4.279 1.00 0.00 ATOM 663 NZ LYS 84 27.792 32.448 5.652 1.00 0.00 ATOM 664 O LYS 84 30.286 32.227 -1.849 1.00 0.00 ATOM 665 C LYS 84 29.333 32.979 -1.633 1.00 0.00 ATOM 666 N VAL 85 29.183 34.127 -2.269 1.00 0.00 ATOM 667 CA VAL 85 30.240 34.587 -3.151 1.00 0.00 ATOM 668 CB VAL 85 29.676 35.100 -4.488 1.00 0.00 ATOM 669 CG1 VAL 85 30.794 35.635 -5.369 1.00 0.00 ATOM 670 CG2 VAL 85 28.971 33.977 -5.235 1.00 0.00 ATOM 671 O VAL 85 30.313 36.540 -1.781 1.00 0.00 ATOM 672 C VAL 85 30.950 35.708 -2.425 1.00 0.00 ATOM 673 N PHE 86 32.279 35.678 -2.478 1.00 0.00 ATOM 674 CA PHE 86 33.083 36.712 -1.853 1.00 0.00 ATOM 675 CB PHE 86 33.840 36.162 -0.642 1.00 0.00 ATOM 676 CG PHE 86 32.950 35.570 0.411 1.00 0.00 ATOM 677 CD1 PHE 86 32.447 34.283 0.273 1.00 0.00 ATOM 678 CD2 PHE 86 32.634 36.294 1.557 1.00 0.00 ATOM 679 CE1 PHE 86 31.642 33.720 1.262 1.00 0.00 ATOM 680 CE2 PHE 86 31.832 35.743 2.552 1.00 0.00 ATOM 681 CZ PHE 86 31.335 34.450 2.405 1.00 0.00 ATOM 682 O PHE 86 34.701 36.522 -3.630 1.00 0.00 ATOM 683 C PHE 86 34.020 37.274 -2.914 1.00 0.00 ATOM 684 N ASP 87 33.980 38.675 -2.928 1.00 0.00 ATOM 685 CA ASP 87 34.736 39.403 -3.929 1.00 0.00 ATOM 686 CB ASP 87 33.872 40.390 -4.718 1.00 0.00 ATOM 687 CG ASP 87 32.933 39.696 -5.686 1.00 0.00 ATOM 688 OD1 ASP 87 33.128 38.490 -5.944 1.00 0.00 ATOM 689 OD2 ASP 87 32.001 40.360 -6.186 1.00 0.00 ATOM 690 O ASP 87 35.609 40.604 -2.047 1.00 0.00 ATOM 691 C ASP 87 35.812 40.186 -3.187 1.00 0.00 ATOM 692 N VAL 88 36.974 40.453 -3.823 1.00 0.00 ATOM 693 CA VAL 88 38.050 41.203 -3.196 1.00 0.00 ATOM 694 CB VAL 88 39.343 41.100 -4.087 1.00 0.00 ATOM 695 CG1 VAL 88 40.352 42.150 -3.692 1.00 0.00 ATOM 696 CG2 VAL 88 39.957 39.717 -3.943 1.00 0.00 ATOM 697 O VAL 88 38.158 43.325 -2.071 1.00 0.00 ATOM 698 C VAL 88 37.592 42.639 -2.924 1.00 0.00 ATOM 699 N ASN 89 36.617 43.096 -3.652 1.00 0.00 ATOM 700 CA ASN 89 36.054 44.443 -3.531 1.00 0.00 ATOM 701 CB ASN 89 35.499 44.916 -4.876 1.00 0.00 ATOM 702 CG ASN 89 36.589 45.194 -5.891 1.00 0.00 ATOM 703 ND2 ASN 89 36.254 45.065 -7.169 1.00 0.00 ATOM 704 OD1 ASN 89 37.720 45.520 -5.528 1.00 0.00 ATOM 705 O ASN 89 34.332 45.563 -2.286 1.00 0.00 ATOM 706 C ASN 89 34.909 44.499 -2.512 1.00 0.00 ATOM 707 N GLU 90 34.507 43.355 -1.990 1.00 0.00 ATOM 708 CA GLU 90 33.425 43.279 -1.016 1.00 0.00 ATOM 709 CB GLU 90 32.261 42.456 -1.570 1.00 0.00 ATOM 710 CG GLU 90 31.082 42.328 -0.620 1.00 0.00 ATOM 711 CD GLU 90 29.935 41.537 -1.217 1.00 0.00 ATOM 712 OE1 GLU 90 30.086 41.036 -2.350 1.00 0.00 ATOM 713 OE2 GLU 90 28.885 41.417 -0.550 1.00 0.00 ATOM 714 O GLU 90 34.569 41.580 0.210 1.00 0.00 ATOM 715 C GLU 90 33.921 42.623 0.264 1.00 0.00 ATOM 716 N PRO 91 33.672 43.256 1.415 1.00 0.00 ATOM 717 CA PRO 91 34.133 42.661 2.670 1.00 0.00 ATOM 718 CB PRO 91 33.629 43.639 3.736 1.00 0.00 ATOM 719 CG PRO 91 33.501 44.921 3.029 1.00 0.00 ATOM 720 CD PRO 91 33.155 44.638 1.619 1.00 0.00 ATOM 721 O PRO 91 32.266 41.162 2.569 1.00 0.00 ATOM 722 C PRO 91 33.471 41.290 2.783 1.00 0.00 ATOM 723 N LEU 92 34.376 40.267 3.197 1.00 0.00 ATOM 724 CA LEU 92 33.951 38.881 3.326 1.00 0.00 ATOM 725 CB LEU 92 35.033 38.012 3.907 1.00 0.00 ATOM 726 CG LEU 92 36.220 37.798 2.921 1.00 0.00 ATOM 727 CD1 LEU 92 37.360 37.057 3.647 1.00 0.00 ATOM 728 CD2 LEU 92 35.788 37.107 1.630 1.00 0.00 ATOM 729 O LEU 92 31.895 37.814 3.939 1.00 0.00 ATOM 730 C LEU 92 32.728 38.670 4.218 1.00 0.00 ATOM 731 N SER 93 32.609 39.463 5.280 1.00 0.00 ATOM 732 CA SER 93 31.486 39.316 6.199 1.00 0.00 ATOM 733 CB SER 93 31.661 40.232 7.412 1.00 0.00 ATOM 734 OG SER 93 31.588 41.597 7.037 1.00 0.00 ATOM 735 O SER 93 29.103 39.229 6.032 1.00 0.00 ATOM 736 C SER 93 30.147 39.669 5.561 1.00 0.00 ATOM 737 N GLN 94 30.196 40.371 4.429 1.00 0.00 ATOM 738 CA GLN 94 28.972 40.771 3.752 1.00 0.00 ATOM 739 CB GLN 94 29.195 41.743 2.639 1.00 0.00 ATOM 740 CG GLN 94 29.755 43.098 3.087 1.00 0.00 ATOM 741 CD GLN 94 29.601 44.187 2.022 1.00 0.00 ATOM 742 OE1 GLN 94 28.882 44.012 1.002 1.00 0.00 ATOM 743 NE2 GLN 94 30.201 45.353 2.204 1.00 0.00 ATOM 744 O GLN 94 26.959 39.570 3.193 1.00 0.00 ATOM 745 C GLN 94 28.199 39.587 3.161 1.00 0.00 ATOM 746 N ILE 95 28.982 38.636 2.565 1.00 0.00 ATOM 747 CA ILE 95 28.329 37.461 1.970 1.00 0.00 ATOM 748 CB ILE 95 29.322 36.625 1.137 1.00 0.00 ATOM 749 CG1 ILE 95 29.972 37.477 0.049 1.00 0.00 ATOM 750 CG2 ILE 95 28.619 35.442 0.493 1.00 0.00 ATOM 751 CD1 ILE 95 28.980 38.103 -0.867 1.00 0.00 ATOM 752 O ILE 95 26.545 36.226 3.013 1.00 0.00 ATOM 753 C ILE 95 27.690 36.669 3.112 1.00 0.00 ATOM 754 N ASN 96 28.571 36.465 4.188 1.00 0.00 ATOM 755 CA ASN 96 28.053 35.701 5.317 1.00 0.00 ATOM 756 CB ASN 96 29.110 35.591 6.420 1.00 0.00 ATOM 757 CG ASN 96 30.234 34.641 6.057 1.00 0.00 ATOM 758 ND2 ASN 96 31.368 34.783 6.734 1.00 0.00 ATOM 759 OD1 ASN 96 30.083 33.791 5.179 1.00 0.00 ATOM 760 O ASN 96 25.889 35.661 6.347 1.00 0.00 ATOM 761 C ASN 96 26.815 36.353 5.922 1.00 0.00 ATOM 762 N GLN 97 26.847 37.672 6.090 1.00 0.00 ATOM 763 CA GLN 97 25.692 38.369 6.643 1.00 0.00 ATOM 764 CB GLN 97 25.992 39.862 6.800 1.00 0.00 ATOM 765 CG GLN 97 26.987 40.182 7.903 1.00 0.00 ATOM 766 CD GLN 97 27.345 41.654 7.955 1.00 0.00 ATOM 767 OE1 GLN 97 26.919 42.437 7.107 1.00 0.00 ATOM 768 NE2 GLN 97 28.132 42.036 8.955 1.00 0.00 ATOM 769 O GLN 97 23.367 37.966 6.220 1.00 0.00 ATOM 770 C GLN 97 24.475 38.202 5.739 1.00 0.00 ATOM 771 N ALA 98 24.715 38.216 4.427 1.00 0.00 ATOM 772 CA ALA 98 23.644 38.066 3.448 1.00 0.00 ATOM 773 CB ALA 98 24.150 38.346 2.041 1.00 0.00 ATOM 774 O ALA 98 21.830 36.523 3.157 1.00 0.00 ATOM 775 C ALA 98 23.028 36.678 3.421 1.00 0.00 ATOM 776 N LYS 99 24.046 35.730 3.428 1.00 0.00 ATOM 777 CA LYS 99 23.483 34.399 3.643 1.00 0.00 ATOM 778 CB LYS 99 23.535 33.580 2.352 1.00 0.00 ATOM 779 CG LYS 99 22.836 32.233 2.442 1.00 0.00 ATOM 780 CD LYS 99 22.834 31.520 1.101 1.00 0.00 ATOM 781 CE LYS 99 22.153 30.165 1.196 1.00 0.00 ATOM 782 NZ LYS 99 22.099 29.477 -0.124 1.00 0.00 ATOM 783 O LYS 99 25.566 33.728 4.638 1.00 0.00 ATOM 784 C LYS 99 24.329 33.743 4.726 1.00 0.00 ATOM 785 N LEU 100 23.702 33.187 5.744 1.00 0.00 ATOM 786 CA LEU 100 24.378 32.429 6.788 1.00 0.00 ATOM 787 CB LEU 100 23.482 32.298 8.020 1.00 0.00 ATOM 788 CG LEU 100 23.097 33.603 8.720 1.00 0.00 ATOM 789 CD1 LEU 100 22.128 33.336 9.861 1.00 0.00 ATOM 790 CD2 LEU 100 24.327 34.290 9.293 1.00 0.00 ATOM 791 O LEU 100 23.990 30.443 5.502 1.00 0.00 ATOM 792 C LEU 100 24.715 31.025 6.301 1.00 0.00 ATOM 793 N ALA 101 25.842 30.505 6.817 1.00 0.00 ATOM 794 CA ALA 101 26.323 29.209 6.421 1.00 0.00 ATOM 795 CB ALA 101 27.244 29.333 5.209 1.00 0.00 ATOM 796 O ALA 101 27.659 29.284 8.418 1.00 0.00 ATOM 797 C ALA 101 27.123 28.586 7.557 1.00 0.00 TER END