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 try9-opt2, which has the best score with an unconstrained METHOD undertkaer costfcn. No attempt was made on this model to create a METHOD dimer---undertaker optimized it as a monomer---hence the awkward METHOD positioning of the C-terminal strand. REMARK 6 REMARK 6 T0263 model 2 Thu Aug 26 22:57:08 2004 MODEL 2 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 42.568 42.087 -10.906 1.00 0.00 ATOM 2 CA MET 1 42.601 41.104 -11.953 1.00 0.00 ATOM 3 CB MET 1 43.886 41.342 -12.861 1.00 0.00 ATOM 4 CG MET 1 44.151 40.245 -13.886 1.00 0.00 ATOM 5 SD MET 1 45.864 39.697 -13.943 1.00 0.00 ATOM 6 CE MET 1 45.800 38.488 -15.263 1.00 0.00 ATOM 7 O MET 1 41.981 38.744 -12.251 1.00 0.00 ATOM 8 C MET 1 42.066 39.720 -11.455 1.00 0.00 ATOM 9 N ALA 2 41.734 39.541 -10.177 1.00 0.00 ATOM 10 CA ALA 2 41.224 38.261 -9.681 1.00 0.00 ATOM 11 CB ALA 2 42.296 37.454 -8.975 1.00 0.00 ATOM 12 O ALA 2 40.160 39.493 -7.906 1.00 0.00 ATOM 13 C ALA 2 40.143 38.490 -8.627 1.00 0.00 ATOM 14 N THR 3 39.218 37.541 -8.529 1.00 0.00 ATOM 15 CA THR 3 38.149 37.625 -7.553 1.00 0.00 ATOM 16 CB THR 3 36.723 37.508 -8.167 1.00 0.00 ATOM 17 CG2 THR 3 35.602 37.311 -7.128 1.00 0.00 ATOM 18 OG1 THR 3 36.377 38.689 -8.915 1.00 0.00 ATOM 19 O THR 3 38.698 35.464 -6.641 1.00 0.00 ATOM 20 C THR 3 38.525 36.665 -6.401 1.00 0.00 ATOM 21 N LEU 4 38.625 37.162 -5.180 1.00 0.00 ATOM 22 CA LEU 4 39.047 36.355 -4.049 1.00 0.00 ATOM 23 CB LEU 4 40.250 36.933 -3.265 1.00 0.00 ATOM 24 CG LEU 4 41.469 37.334 -4.110 1.00 0.00 ATOM 25 CD1 LEU 4 42.515 37.936 -3.185 1.00 0.00 ATOM 26 CD2 LEU 4 42.006 36.114 -4.847 1.00 0.00 ATOM 27 O LEU 4 36.920 36.890 -3.057 1.00 0.00 ATOM 28 C LEU 4 37.801 36.041 -3.233 1.00 0.00 ATOM 29 N LEU 5 37.731 34.811 -2.742 1.00 0.00 ATOM 30 CA LEU 5 36.617 34.409 -1.905 1.00 0.00 ATOM 31 CB LEU 5 35.585 33.621 -2.721 1.00 0.00 ATOM 32 CG LEU 5 34.726 34.448 -3.619 1.00 0.00 ATOM 33 CD1 LEU 5 33.858 33.458 -4.500 1.00 0.00 ATOM 34 CD2 LEU 5 33.798 35.341 -2.694 1.00 0.00 ATOM 35 O LEU 5 37.709 32.498 -0.921 1.00 0.00 ATOM 36 C LEU 5 37.033 33.517 -0.743 1.00 0.00 ATOM 37 N GLN 6 36.623 33.885 0.456 1.00 0.00 ATOM 38 CA GLN 6 36.907 33.101 1.645 1.00 0.00 ATOM 39 CB GLN 6 37.760 33.961 2.576 1.00 0.00 ATOM 40 CG GLN 6 38.036 33.349 3.924 1.00 0.00 ATOM 41 CD GLN 6 38.509 34.365 4.951 1.00 0.00 ATOM 42 OE1 GLN 6 39.245 35.233 4.524 1.00 0.00 ATOM 43 NE2 GLN 6 38.102 34.265 6.210 1.00 0.00 ATOM 44 O GLN 6 34.803 33.746 2.572 1.00 0.00 ATOM 45 C GLN 6 35.526 32.820 2.198 1.00 0.00 ATOM 46 N LEU 7 35.220 31.549 2.419 1.00 0.00 ATOM 47 CA LEU 7 33.909 31.201 2.924 1.00 0.00 ATOM 48 CB LEU 7 33.132 30.354 1.929 1.00 0.00 ATOM 49 CG LEU 7 32.469 31.111 0.782 1.00 0.00 ATOM 50 CD1 LEU 7 33.424 31.984 0.043 1.00 0.00 ATOM 51 CD2 LEU 7 31.847 30.145 -0.156 1.00 0.00 ATOM 52 O LEU 7 34.934 29.335 4.020 1.00 0.00 ATOM 53 C LEU 7 33.992 30.126 3.986 1.00 0.00 ATOM 54 N HIS 8 33.040 30.161 4.903 1.00 0.00 ATOM 55 CA HIS 8 32.968 29.176 5.959 1.00 0.00 ATOM 56 CB HIS 8 33.126 29.792 7.321 1.00 0.00 ATOM 57 CG HIS 8 34.306 30.707 7.442 1.00 0.00 ATOM 58 CD2 HIS 8 34.390 32.057 7.446 1.00 0.00 ATOM 59 ND1 HIS 8 35.597 30.240 7.558 1.00 0.00 ATOM 60 CE1 HIS 8 36.427 31.266 7.632 1.00 0.00 ATOM 61 NE2 HIS 8 35.722 32.378 7.565 1.00 0.00 ATOM 62 O HIS 8 30.572 29.104 5.606 1.00 0.00 ATOM 63 C HIS 8 31.635 28.466 5.717 1.00 0.00 ATOM 64 N PHE 9 31.700 27.150 5.598 1.00 0.00 ATOM 65 CA PHE 9 30.502 26.361 5.416 1.00 0.00 ATOM 66 CB PHE 9 30.875 25.195 4.417 1.00 0.00 ATOM 67 CG PHE 9 31.257 25.695 3.037 1.00 0.00 ATOM 68 CD1 PHE 9 32.565 26.068 2.771 1.00 0.00 ATOM 69 CD2 PHE 9 30.289 25.781 2.067 1.00 0.00 ATOM 70 CE1 PHE 9 32.891 26.542 1.511 1.00 0.00 ATOM 71 CE2 PHE 9 30.623 26.259 0.813 1.00 0.00 ATOM 72 CZ PHE 9 31.923 26.638 0.535 1.00 0.00 ATOM 73 O PHE 9 30.888 24.904 7.266 1.00 0.00 ATOM 74 C PHE 9 30.093 25.664 6.706 1.00 0.00 ATOM 75 N ALA 10 28.795 25.643 6.967 1.00 0.00 ATOM 76 CA ALA 10 28.280 24.955 8.133 1.00 0.00 ATOM 77 CB ALA 10 27.109 25.735 8.730 1.00 0.00 ATOM 78 O ALA 10 27.072 23.464 6.658 1.00 0.00 ATOM 79 C ALA 10 27.860 23.575 7.609 1.00 0.00 ATOM 80 N PHE 11 28.360 22.446 8.259 1.00 0.00 ATOM 81 CA PHE 11 27.956 21.101 7.874 1.00 0.00 ATOM 82 CB PHE 11 29.013 20.088 8.341 1.00 0.00 ATOM 83 CG PHE 11 30.286 19.930 7.577 1.00 0.00 ATOM 84 CD1 PHE 11 30.367 20.142 6.216 1.00 0.00 ATOM 85 CD2 PHE 11 31.429 19.505 8.256 1.00 0.00 ATOM 86 CE1 PHE 11 31.568 19.958 5.544 1.00 0.00 ATOM 87 CE2 PHE 11 32.630 19.330 7.593 1.00 0.00 ATOM 88 CZ PHE 11 32.690 19.551 6.229 1.00 0.00 ATOM 89 O PHE 11 26.408 20.969 9.703 1.00 0.00 ATOM 90 C PHE 11 26.591 20.814 8.497 1.00 0.00 ATOM 91 N ASN 12 25.598 20.535 7.635 1.00 0.00 ATOM 92 CA ASN 12 24.275 20.246 8.139 1.00 0.00 ATOM 93 CB ASN 12 23.264 20.507 6.820 1.00 0.00 ATOM 94 CG ASN 12 23.732 21.497 5.770 1.00 0.00 ATOM 95 ND2 ASN 12 23.950 22.726 6.208 1.00 0.00 ATOM 96 OD1 ASN 12 23.897 21.149 4.597 1.00 0.00 ATOM 97 O ASN 12 23.140 18.376 9.108 1.00 0.00 ATOM 98 C ASN 12 24.105 18.764 8.447 1.00 0.00 ATOM 99 N GLY 13 25.088 17.906 8.120 1.00 0.00 ATOM 100 CA GLY 13 24.996 16.487 8.416 1.00 0.00 ATOM 101 O GLY 13 27.142 16.824 9.456 1.00 0.00 ATOM 102 C GLY 13 26.266 16.021 9.122 1.00 0.00 ATOM 103 N PRO 14 26.477 14.614 9.480 1.00 0.00 ATOM 104 CA PRO 14 27.635 14.072 10.177 1.00 0.00 ATOM 105 CB PRO 14 26.604 12.734 10.757 1.00 0.00 ATOM 106 CG PRO 14 26.475 12.254 9.343 1.00 0.00 ATOM 107 CD PRO 14 26.147 13.526 8.602 1.00 0.00 ATOM 108 O PRO 14 29.943 13.443 10.019 1.00 0.00 ATOM 109 C PRO 14 28.994 14.017 9.493 1.00 0.00 ATOM 110 N PHE 15 29.097 14.671 8.345 1.00 0.00 ATOM 111 CA PHE 15 30.349 14.689 7.608 1.00 0.00 ATOM 112 CB PHE 15 30.032 15.568 6.303 1.00 0.00 ATOM 113 CG PHE 15 28.910 15.016 5.470 1.00 0.00 ATOM 114 CD1 PHE 15 27.692 15.685 5.394 1.00 0.00 ATOM 115 CD2 PHE 15 29.078 13.843 4.741 1.00 0.00 ATOM 116 CE1 PHE 15 26.656 15.198 4.602 1.00 0.00 ATOM 117 CE2 PHE 15 28.044 13.345 3.943 1.00 0.00 ATOM 118 CZ PHE 15 26.834 14.024 3.875 1.00 0.00 ATOM 119 O PHE 15 31.052 16.287 9.244 1.00 0.00 ATOM 120 C PHE 15 31.371 15.585 8.285 1.00 0.00 ATOM 121 N GLY 16 32.624 15.437 7.864 1.00 0.00 ATOM 122 CA GLY 16 33.737 16.216 8.391 1.00 0.00 ATOM 123 O GLY 16 35.495 15.876 6.827 1.00 0.00 ATOM 124 C GLY 16 34.711 15.347 7.617 1.00 0.00 ATOM 125 N ASP 17 34.751 14.000 7.959 1.00 0.00 ATOM 126 CA ASP 17 35.689 13.086 7.300 1.00 0.00 ATOM 127 CB ASP 17 35.835 11.795 8.009 1.00 0.00 ATOM 128 CG ASP 17 36.959 10.959 7.420 1.00 0.00 ATOM 129 OD1 ASP 17 36.810 9.727 7.345 1.00 0.00 ATOM 130 OD2 ASP 17 38.000 11.544 7.044 1.00 0.00 ATOM 131 O ASP 17 35.735 12.875 4.926 1.00 0.00 ATOM 132 C ASP 17 35.141 12.606 5.968 1.00 0.00 ATOM 133 N ALA 18 33.988 12.036 5.944 1.00 0.00 ATOM 134 CA ALA 18 33.398 11.533 4.710 1.00 0.00 ATOM 135 CB ALA 18 32.133 10.811 5.047 1.00 0.00 ATOM 136 O ALA 18 33.400 12.741 2.633 1.00 0.00 ATOM 137 C ALA 18 33.111 12.749 3.828 1.00 0.00 ATOM 138 N MET 19 32.609 13.801 4.441 1.00 0.00 ATOM 139 CA MET 19 32.290 15.021 3.708 1.00 0.00 ATOM 140 CB MET 19 31.652 16.022 4.693 1.00 0.00 ATOM 141 CG MET 19 31.126 17.321 4.087 1.00 0.00 ATOM 142 SD MET 19 29.729 17.107 2.947 1.00 0.00 ATOM 143 CE MET 19 30.556 16.499 1.468 1.00 0.00 ATOM 144 O MET 19 33.595 16.004 1.957 1.00 0.00 ATOM 145 C MET 19 33.555 15.641 3.132 1.00 0.00 ATOM 146 N ALA 20 34.605 15.735 3.941 1.00 0.00 ATOM 147 CA ALA 20 35.849 16.320 3.464 1.00 0.00 ATOM 148 CB ALA 20 36.905 16.338 4.579 1.00 0.00 ATOM 149 O ALA 20 37.099 16.155 1.440 1.00 0.00 ATOM 150 C ALA 20 36.481 15.550 2.310 1.00 0.00 ATOM 151 N GLU 21 36.279 14.235 2.261 1.00 0.00 ATOM 152 CA GLU 21 36.837 13.446 1.164 1.00 0.00 ATOM 153 CB GLU 21 36.706 11.961 1.348 1.00 0.00 ATOM 154 CG GLU 21 37.596 11.414 2.440 1.00 0.00 ATOM 155 CD GLU 21 37.367 9.931 2.704 1.00 0.00 ATOM 156 OE1 GLU 21 36.404 9.297 2.194 1.00 0.00 ATOM 157 OE2 GLU 21 38.144 9.321 3.444 1.00 0.00 ATOM 158 O GLU 21 36.760 14.104 -1.141 1.00 0.00 ATOM 159 C GLU 21 36.106 13.873 -0.116 1.00 0.00 ATOM 160 N GLN 22 34.760 14.091 -0.034 1.00 0.00 ATOM 161 CA GLN 22 33.958 14.575 -1.191 1.00 0.00 ATOM 162 CB GLN 22 32.505 14.521 -0.872 1.00 0.00 ATOM 163 CG GLN 22 31.973 13.103 -0.855 1.00 0.00 ATOM 164 CD GLN 22 30.556 13.083 -0.397 1.00 0.00 ATOM 165 OE1 GLN 22 30.184 12.514 0.625 1.00 0.00 ATOM 166 NE2 GLN 22 29.731 13.688 -1.191 1.00 0.00 ATOM 167 O GLN 22 34.644 16.247 -2.760 1.00 0.00 ATOM 168 C GLN 22 34.494 15.941 -1.574 1.00 0.00 ATOM 169 N LEU 23 34.915 16.708 -0.573 1.00 0.00 ATOM 170 CA LEU 23 35.462 18.025 -0.852 1.00 0.00 ATOM 171 CB LEU 23 35.434 18.802 0.536 1.00 0.00 ATOM 172 CG LEU 23 34.079 18.955 1.217 1.00 0.00 ATOM 173 CD1 LEU 23 34.275 19.457 2.640 1.00 0.00 ATOM 174 CD2 LEU 23 33.210 19.909 0.410 1.00 0.00 ATOM 175 O LEU 23 37.095 18.717 -2.468 1.00 0.00 ATOM 176 C LEU 23 36.812 17.927 -1.551 1.00 0.00 ATOM 177 N LYS 24 37.541 16.911 -1.383 1.00 0.00 ATOM 178 CA LYS 24 38.839 16.794 -2.056 1.00 0.00 ATOM 179 CB LYS 24 39.744 15.788 -1.349 1.00 0.00 ATOM 180 CG LYS 24 40.285 16.330 -0.031 1.00 0.00 ATOM 181 CD LYS 24 41.042 17.635 -0.274 1.00 0.00 ATOM 182 CE LYS 24 41.324 18.404 1.004 1.00 0.00 ATOM 183 NZ LYS 24 42.008 19.690 0.675 1.00 0.00 ATOM 184 O LYS 24 39.144 17.056 -4.414 1.00 0.00 ATOM 185 C LYS 24 38.602 16.407 -3.520 1.00 0.00 ATOM 186 N PRO 25 37.663 15.482 -3.795 1.00 0.00 ATOM 187 CA PRO 25 37.460 15.142 -5.205 1.00 0.00 ATOM 188 CB PRO 25 36.720 13.811 -5.136 1.00 0.00 ATOM 189 CG PRO 25 35.949 13.925 -3.856 1.00 0.00 ATOM 190 CD PRO 25 36.984 14.499 -2.923 1.00 0.00 ATOM 191 O PRO 25 37.115 16.574 -7.094 1.00 0.00 ATOM 192 C PRO 25 36.813 16.349 -5.914 1.00 0.00 ATOM 193 N LEU 26 35.983 17.125 -5.234 1.00 0.00 ATOM 194 CA LEU 26 35.400 18.296 -5.864 1.00 0.00 ATOM 195 CB LEU 26 34.333 18.878 -4.952 1.00 0.00 ATOM 196 CG LEU 26 33.618 20.149 -5.417 1.00 0.00 ATOM 197 CD1 LEU 26 32.879 19.971 -6.770 1.00 0.00 ATOM 198 CD2 LEU 26 32.626 20.488 -4.295 1.00 0.00 ATOM 199 O LEU 26 36.567 19.885 -7.224 1.00 0.00 ATOM 200 C LEU 26 36.494 19.319 -6.137 1.00 0.00 ATOM 201 N ALA 27 37.386 19.499 -5.166 1.00 0.00 ATOM 202 CA ALA 27 38.473 20.463 -5.301 1.00 0.00 ATOM 203 CB ALA 27 39.333 20.466 -4.036 1.00 0.00 ATOM 204 O ALA 27 39.793 21.015 -7.222 1.00 0.00 ATOM 205 C ALA 27 39.375 20.128 -6.482 1.00 0.00 ATOM 206 N GLU 28 39.650 18.842 -6.680 1.00 0.00 ATOM 207 CA GLU 28 40.502 18.413 -7.783 1.00 0.00 ATOM 208 CB GLU 28 40.902 16.945 -7.642 1.00 0.00 ATOM 209 CG GLU 28 42.280 16.744 -7.038 1.00 0.00 ATOM 210 CD GLU 28 42.636 15.278 -6.870 1.00 0.00 ATOM 211 OE1 GLU 28 42.373 14.497 -7.803 1.00 0.00 ATOM 212 OE2 GLU 28 43.192 14.915 -5.812 1.00 0.00 ATOM 213 O GLU 28 40.389 19.088 -10.093 1.00 0.00 ATOM 214 C GLU 28 39.790 18.620 -9.116 1.00 0.00 ATOM 215 N SER 29 38.503 18.299 -9.156 1.00 0.00 ATOM 216 CA SER 29 37.746 18.488 -10.388 1.00 0.00 ATOM 217 CB SER 29 36.363 17.952 -10.241 1.00 0.00 ATOM 218 OG SER 29 35.698 18.138 -11.466 1.00 0.00 ATOM 219 O SER 29 38.005 20.385 -11.865 1.00 0.00 ATOM 220 C SER 29 37.723 19.984 -10.741 1.00 0.00 ATOM 221 N ILE 30 37.383 20.812 -9.745 1.00 0.00 ATOM 222 CA ILE 30 37.286 22.237 -9.989 1.00 0.00 ATOM 223 CB ILE 30 36.488 22.887 -8.765 1.00 0.00 ATOM 224 CG1 ILE 30 37.120 22.592 -7.403 1.00 0.00 ATOM 225 CG2 ILE 30 35.051 22.403 -8.839 1.00 0.00 ATOM 226 CD1 ILE 30 36.464 23.334 -6.231 1.00 0.00 ATOM 227 O ILE 30 38.753 23.709 -11.145 1.00 0.00 ATOM 228 C ILE 30 38.646 22.852 -10.274 1.00 0.00 ATOM 229 N ASN 31 39.703 22.347 -9.667 1.00 0.00 ATOM 230 CA ASN 31 41.055 22.833 -9.913 1.00 0.00 ATOM 231 CB ASN 31 42.036 21.641 -9.268 1.00 0.00 ATOM 232 CG ASN 31 43.391 22.033 -8.764 1.00 0.00 ATOM 233 ND2 ASN 31 44.435 21.614 -9.473 1.00 0.00 ATOM 234 OD1 ASN 31 43.507 22.753 -7.764 1.00 0.00 ATOM 235 O ASN 31 42.345 23.292 -11.878 1.00 0.00 ATOM 236 C ASN 31 41.452 22.624 -11.370 1.00 0.00 ATOM 237 N GLN 32 40.711 21.645 -12.068 1.00 0.00 ATOM 238 CA GLN 32 40.978 21.371 -13.474 1.00 0.00 ATOM 239 CB GLN 32 40.919 19.810 -13.693 1.00 0.00 ATOM 240 CG GLN 32 41.857 18.954 -12.866 1.00 0.00 ATOM 241 CD GLN 32 41.664 17.485 -13.252 1.00 0.00 ATOM 242 OE1 GLN 32 41.554 17.193 -14.440 1.00 0.00 ATOM 243 NE2 GLN 32 41.626 16.631 -12.247 1.00 0.00 ATOM 244 O GLN 32 40.392 22.310 -15.592 1.00 0.00 ATOM 245 C GLN 32 40.219 22.344 -14.373 1.00 0.00 ATOM 246 N GLU 33 39.270 23.077 -13.812 1.00 0.00 ATOM 247 CA GLU 33 38.517 24.040 -14.600 1.00 0.00 ATOM 248 CB GLU 33 37.455 24.596 -13.733 1.00 0.00 ATOM 249 CG GLU 33 36.232 23.688 -13.831 1.00 0.00 ATOM 250 CD GLU 33 35.588 23.615 -15.212 1.00 0.00 ATOM 251 OE1 GLU 33 35.817 24.510 -16.055 1.00 0.00 ATOM 252 OE2 GLU 33 34.799 22.640 -15.399 1.00 0.00 ATOM 253 O GLU 33 39.908 25.847 -13.867 1.00 0.00 ATOM 254 C GLU 33 39.402 25.264 -14.825 1.00 0.00 ATOM 255 N PRO 34 39.720 25.587 -16.086 1.00 0.00 ATOM 256 CA PRO 34 40.563 26.738 -16.378 1.00 0.00 ATOM 257 CB PRO 34 40.535 26.828 -17.908 1.00 0.00 ATOM 258 CG PRO 34 40.323 25.403 -18.333 1.00 0.00 ATOM 259 CD PRO 34 39.335 24.873 -17.327 1.00 0.00 ATOM 260 O PRO 34 38.825 28.254 -15.731 1.00 0.00 ATOM 261 C PRO 34 40.015 27.981 -15.696 1.00 0.00 ATOM 262 N GLY 35 40.913 28.676 -15.018 1.00 0.00 ATOM 263 CA GLY 35 40.604 29.947 -14.381 1.00 0.00 ATOM 264 O GLY 35 39.934 30.932 -12.445 1.00 0.00 ATOM 265 C GLY 35 40.001 29.851 -12.987 1.00 0.00 ATOM 266 N PHE 36 41.168 29.469 -10.882 1.00 0.00 ATOM 267 CA PHE 36 42.578 29.741 -10.616 1.00 0.00 ATOM 268 CB PHE 36 42.748 31.221 -10.305 1.00 0.00 ATOM 269 CG PHE 36 44.142 31.409 -9.806 1.00 0.00 ATOM 270 CD1 PHE 36 45.247 31.300 -10.705 1.00 0.00 ATOM 271 CD2 PHE 36 44.385 31.645 -8.516 1.00 0.00 ATOM 272 CE1 PHE 36 46.508 31.462 -10.251 1.00 0.00 ATOM 273 CE2 PHE 36 45.726 31.814 -8.002 1.00 0.00 ATOM 274 CZ PHE 36 46.746 31.729 -8.842 1.00 0.00 ATOM 275 O PHE 36 43.867 28.028 -9.562 1.00 0.00 ATOM 276 C PHE 36 42.962 28.844 -9.438 1.00 0.00 ATOM 277 N LEU 37 42.155 28.848 -8.379 1.00 0.00 ATOM 278 CA LEU 37 42.410 27.979 -7.234 1.00 0.00 ATOM 279 CB LEU 37 43.685 28.520 -6.441 1.00 0.00 ATOM 280 CG LEU 37 44.352 27.794 -5.263 1.00 0.00 ATOM 281 CD1 LEU 37 44.970 26.476 -5.701 1.00 0.00 ATOM 282 CD2 LEU 37 45.423 28.697 -4.662 1.00 0.00 ATOM 283 O LEU 37 40.469 28.509 -5.969 1.00 0.00 ATOM 284 C LEU 37 41.184 27.611 -6.408 1.00 0.00 ATOM 285 N TRP 38 41.106 26.367 -5.942 1.00 0.00 ATOM 286 CA TRP 38 39.973 25.999 -5.105 1.00 0.00 ATOM 287 CB TRP 38 38.909 25.256 -5.914 1.00 0.00 ATOM 288 CG TRP 38 38.215 26.093 -6.949 1.00 0.00 ATOM 289 CD1 TRP 38 37.054 26.801 -6.798 1.00 0.00 ATOM 290 CD2 TRP 38 38.624 26.283 -8.307 1.00 0.00 ATOM 291 CE2 TRP 38 37.661 27.110 -8.924 1.00 0.00 ATOM 292 CE3 TRP 38 39.711 25.829 -9.064 1.00 0.00 ATOM 293 NE1 TRP 38 36.715 27.414 -7.981 1.00 0.00 ATOM 294 CZ2 TRP 38 37.753 27.494 -10.265 1.00 0.00 ATOM 295 CZ3 TRP 38 39.802 26.212 -10.397 1.00 0.00 ATOM 296 CH2 TRP 38 38.828 27.035 -10.981 1.00 0.00 ATOM 297 O TRP 38 41.306 24.127 -4.465 1.00 0.00 ATOM 298 C TRP 38 40.534 25.013 -4.098 1.00 0.00 ATOM 299 N LYS 39 40.309 25.277 -2.817 1.00 0.00 ATOM 300 CA LYS 39 40.810 24.394 -1.774 1.00 0.00 ATOM 301 CB LYS 39 42.076 25.073 -1.160 1.00 0.00 ATOM 302 CG LYS 39 42.768 24.142 -0.149 1.00 0.00 ATOM 303 CD LYS 39 43.473 23.035 -0.884 1.00 0.00 ATOM 304 CE LYS 39 44.437 22.119 -0.175 1.00 0.00 ATOM 305 NZ LYS 39 45.105 22.895 0.867 1.00 0.00 ATOM 306 O LYS 39 39.263 25.335 -0.205 1.00 0.00 ATOM 307 C LYS 39 39.802 24.319 -0.641 1.00 0.00 ATOM 308 N VAL 40 39.541 23.106 -0.175 1.00 0.00 ATOM 309 CA VAL 40 38.592 22.888 0.904 1.00 0.00 ATOM 310 CB VAL 40 37.504 21.918 0.465 1.00 0.00 ATOM 311 CG1 VAL 40 36.570 21.598 1.621 1.00 0.00 ATOM 312 CG2 VAL 40 36.723 22.558 -0.676 1.00 0.00 ATOM 313 O VAL 40 40.165 21.343 1.853 1.00 0.00 ATOM 314 C VAL 40 39.285 22.187 2.046 1.00 0.00 ATOM 315 N TRP 41 38.951 22.582 3.296 1.00 0.00 ATOM 316 CA TRP 41 39.557 21.969 4.464 1.00 0.00 ATOM 317 CB TRP 41 41.040 22.371 4.564 1.00 0.00 ATOM 318 CG TRP 41 41.301 23.808 4.871 1.00 0.00 ATOM 319 CD1 TRP 41 41.646 24.305 6.098 1.00 0.00 ATOM 320 CD2 TRP 41 41.260 24.953 4.016 1.00 0.00 ATOM 321 CE2 TRP 41 41.577 26.087 4.784 1.00 0.00 ATOM 322 CE3 TRP 41 40.951 25.141 2.669 1.00 0.00 ATOM 323 NE1 TRP 41 41.818 25.662 6.052 1.00 0.00 ATOM 324 CZ2 TRP 41 41.633 27.370 4.254 1.00 0.00 ATOM 325 CZ3 TRP 41 40.997 26.423 2.167 1.00 0.00 ATOM 326 CH2 TRP 41 41.360 27.525 2.937 1.00 0.00 ATOM 327 O TRP 41 38.173 23.177 5.941 1.00 0.00 ATOM 328 C TRP 41 38.589 22.074 5.617 1.00 0.00 ATOM 329 N THR 42 38.562 21.021 6.527 1.00 0.00 ATOM 330 CA THR 42 37.691 21.093 7.688 1.00 0.00 ATOM 331 CB THR 42 37.131 19.651 7.962 1.00 0.00 ATOM 332 CG2 THR 42 36.710 18.946 6.692 1.00 0.00 ATOM 333 OG1 THR 42 38.202 18.917 8.584 1.00 0.00 ATOM 334 O THR 42 39.388 21.634 9.287 1.00 0.00 ATOM 335 C THR 42 38.220 21.794 8.926 1.00 0.00 ATOM 336 N GLU 43 37.341 22.530 9.602 1.00 0.00 ATOM 337 CA GLU 43 37.711 23.178 10.856 1.00 0.00 ATOM 338 CB GLU 43 37.282 24.064 11.594 1.00 0.00 ATOM 339 CG GLU 43 38.177 25.287 11.418 1.00 0.00 ATOM 340 CD GLU 43 39.540 25.066 10.826 1.00 0.00 ATOM 341 OE1 GLU 43 40.229 24.065 10.975 1.00 0.00 ATOM 342 OE2 GLU 43 39.919 26.046 10.133 1.00 0.00 ATOM 343 O GLU 43 37.561 20.853 11.426 1.00 0.00 ATOM 344 C GLU 43 37.631 22.007 11.847 1.00 0.00 ATOM 345 N SER 44 37.688 21.996 13.310 1.00 0.00 ATOM 346 CA SER 44 37.617 20.846 14.216 1.00 0.00 ATOM 347 CB SER 44 37.421 21.288 15.648 1.00 0.00 ATOM 348 OG SER 44 38.573 21.958 16.106 1.00 0.00 ATOM 349 O SER 44 35.421 20.652 13.264 1.00 0.00 ATOM 350 C SER 44 36.348 20.091 13.854 1.00 0.00 ATOM 351 N GLU 45 36.341 18.815 14.221 1.00 0.00 ATOM 352 CA GLU 45 35.196 17.961 13.950 1.00 0.00 ATOM 353 CB GLU 45 35.407 16.747 15.115 1.00 0.00 ATOM 354 CG GLU 45 36.822 16.308 15.485 1.00 0.00 ATOM 355 CD GLU 45 37.847 17.181 16.138 1.00 0.00 ATOM 356 OE1 GLU 45 37.764 17.650 17.311 1.00 0.00 ATOM 357 OE2 GLU 45 38.916 17.467 15.520 1.00 0.00 ATOM 358 O GLU 45 32.875 18.554 14.004 1.00 0.00 ATOM 359 C GLU 45 33.931 18.477 14.630 1.00 0.00 ATOM 360 N LYS 46 34.034 18.836 15.904 1.00 0.00 ATOM 361 CA LYS 46 32.877 19.325 16.651 1.00 0.00 ATOM 362 CB LYS 46 33.403 19.703 18.091 1.00 0.00 ATOM 363 CG LYS 46 33.708 18.487 18.955 1.00 0.00 ATOM 364 CD LYS 46 34.342 18.884 20.271 1.00 0.00 ATOM 365 CE LYS 46 34.589 17.658 21.145 1.00 0.00 ATOM 366 NZ LYS 46 35.264 18.013 22.423 1.00 0.00 ATOM 367 O LYS 46 31.013 20.763 16.192 1.00 0.00 ATOM 368 C LYS 46 32.210 20.542 16.011 1.00 0.00 ATOM 369 N ASN 47 32.977 21.317 15.254 1.00 0.00 ATOM 370 CA ASN 47 32.452 22.517 14.610 1.00 0.00 ATOM 371 CB ASN 47 33.687 23.483 14.402 1.00 0.00 ATOM 372 CG ASN 47 34.324 23.909 15.712 1.00 0.00 ATOM 373 ND2 ASN 47 35.657 23.923 15.758 1.00 0.00 ATOM 374 OD1 ASN 47 33.618 24.221 16.677 1.00 0.00 ATOM 375 O ASN 47 30.603 22.994 13.187 1.00 0.00 ATOM 376 C ASN 47 31.520 22.222 13.453 1.00 0.00 ATOM 377 N HIS 48 31.757 21.111 12.764 1.00 0.00 ATOM 378 CA HIS 48 30.953 20.751 11.598 1.00 0.00 ATOM 379 CB HIS 48 29.554 20.540 12.097 1.00 0.00 ATOM 380 CG HIS 48 29.527 19.275 12.895 1.00 0.00 ATOM 381 CD2 HIS 48 29.871 18.020 12.521 1.00 0.00 ATOM 382 ND1 HIS 48 29.151 19.232 14.240 1.00 0.00 ATOM 383 CE1 HIS 48 29.210 18.000 14.681 1.00 0.00 ATOM 384 NE2 HIS 48 29.625 17.253 13.660 1.00 0.00 ATOM 385 O HIS 48 30.064 22.589 10.361 1.00 0.00 ATOM 386 C HIS 48 31.060 21.922 10.637 1.00 0.00 ATOM 387 N GLU 49 32.369 22.354 10.422 1.00 0.00 ATOM 388 CA GLU 49 32.476 23.420 9.436 1.00 0.00 ATOM 389 CB GLU 49 32.446 24.823 10.098 1.00 0.00 ATOM 390 CG GLU 49 33.373 25.047 11.262 1.00 0.00 ATOM 391 CD GLU 49 33.207 26.454 11.807 1.00 0.00 ATOM 392 OE1 GLU 49 33.731 27.389 11.166 1.00 0.00 ATOM 393 OE2 GLU 49 32.532 26.637 12.847 1.00 0.00 ATOM 394 O GLU 49 34.460 22.252 8.776 1.00 0.00 ATOM 395 C GLU 49 33.575 23.047 8.456 1.00 0.00 ATOM 396 N ALA 50 33.486 23.595 7.247 1.00 0.00 ATOM 397 CA ALA 50 34.463 23.342 6.200 1.00 0.00 ATOM 398 CB ALA 50 33.812 22.595 5.056 1.00 0.00 ATOM 399 O ALA 50 34.050 25.520 5.307 1.00 0.00 ATOM 400 C ALA 50 34.889 24.683 5.631 1.00 0.00 ATOM 401 N GLY 51 36.234 25.052 5.570 1.00 0.00 ATOM 402 CA GLY 51 36.682 26.327 5.038 1.00 0.00 ATOM 403 O GLY 51 37.615 25.237 3.122 1.00 0.00 ATOM 404 C GLY 51 37.049 26.240 3.562 1.00 0.00 ATOM 405 N GLY 52 36.717 27.285 2.803 1.00 0.00 ATOM 406 CA GLY 52 37.031 27.324 1.375 1.00 0.00 ATOM 407 O GLY 52 37.494 29.681 1.295 1.00 0.00 ATOM 408 C GLY 52 37.867 28.546 1.004 1.00 0.00 ATOM 409 N ILE 53 38.957 28.297 0.285 1.00 0.00 ATOM 410 CA ILE 53 39.852 29.349 -0.197 1.00 0.00 ATOM 411 CB ILE 53 40.958 29.717 0.358 1.00 0.00 ATOM 412 CG1 ILE 53 40.487 30.824 1.305 1.00 0.00 ATOM 413 CG2 ILE 53 41.928 30.265 -0.683 1.00 0.00 ATOM 414 CD1 ILE 53 41.460 31.086 2.424 1.00 0.00 ATOM 415 O ILE 53 39.951 28.251 -2.307 1.00 0.00 ATOM 416 C ILE 53 39.683 29.292 -1.705 1.00 0.00 ATOM 417 N TYR 54 39.223 30.380 -2.316 1.00 0.00 ATOM 418 CA TYR 54 38.999 30.379 -3.760 1.00 0.00 ATOM 419 CB TYR 54 37.494 30.144 -4.045 1.00 0.00 ATOM 420 CG TYR 54 36.920 28.888 -3.456 1.00 0.00 ATOM 421 CD1 TYR 54 37.091 27.662 -4.094 1.00 0.00 ATOM 422 CD2 TYR 54 36.201 28.916 -2.261 1.00 0.00 ATOM 423 CE1 TYR 54 36.565 26.491 -3.563 1.00 0.00 ATOM 424 CE2 TYR 54 35.671 27.742 -1.717 1.00 0.00 ATOM 425 CZ TYR 54 35.859 26.536 -2.379 1.00 0.00 ATOM 426 OH TYR 54 35.360 25.364 -1.864 1.00 0.00 ATOM 427 O TYR 54 39.304 32.738 -4.002 1.00 0.00 ATOM 428 C TYR 54 39.501 31.622 -4.479 1.00 0.00 ATOM 429 N LEU 55 40.041 31.422 -5.676 1.00 0.00 ATOM 430 CA LEU 55 40.493 32.523 -6.529 1.00 0.00 ATOM 431 CB LEU 55 42.016 32.640 -6.548 1.00 0.00 ATOM 432 CG LEU 55 42.642 33.322 -5.325 1.00 0.00 ATOM 433 CD1 LEU 55 42.557 32.424 -4.096 1.00 0.00 ATOM 434 CD2 LEU 55 44.089 33.697 -5.604 1.00 0.00 ATOM 435 O LEU 55 40.244 31.026 -8.418 1.00 0.00 ATOM 436 C LEU 55 39.930 32.118 -7.904 1.00 0.00 ATOM 437 N PHE 56 39.452 33.414 -8.247 1.00 0.00 ATOM 438 CA PHE 56 38.921 33.295 -9.593 1.00 0.00 ATOM 439 CB PHE 56 37.384 33.490 -9.564 1.00 0.00 ATOM 440 CG PHE 56 36.661 32.368 -8.913 1.00 0.00 ATOM 441 CD1 PHE 56 36.506 32.301 -7.543 1.00 0.00 ATOM 442 CD2 PHE 56 36.147 31.340 -9.714 1.00 0.00 ATOM 443 CE1 PHE 56 35.828 31.201 -6.967 1.00 0.00 ATOM 444 CE2 PHE 56 35.479 30.248 -9.163 1.00 0.00 ATOM 445 CZ PHE 56 35.314 30.172 -7.804 1.00 0.00 ATOM 446 O PHE 56 39.904 35.380 -10.126 1.00 0.00 ATOM 447 C PHE 56 39.467 34.324 -10.567 1.00 0.00 ATOM 448 N THR 57 39.446 33.928 -11.904 1.00 0.00 ATOM 449 CA THR 57 39.937 34.911 -12.859 1.00 0.00 ATOM 450 CB THR 57 40.094 34.300 -14.241 1.00 0.00 ATOM 451 CG2 THR 57 40.828 35.260 -15.163 1.00 0.00 ATOM 452 OG1 THR 57 40.850 33.087 -14.130 1.00 0.00 ATOM 453 O THR 57 39.476 37.217 -12.606 1.00 0.00 ATOM 454 C THR 57 38.992 36.100 -12.764 1.00 0.00 ATOM 455 N ASP 58 37.756 35.828 -12.353 1.00 0.00 ATOM 456 CA ASP 58 36.741 36.868 -12.226 1.00 0.00 ATOM 457 CB ASP 58 36.626 37.697 -13.527 1.00 0.00 ATOM 458 CG ASP 58 35.919 37.014 -14.641 1.00 0.00 ATOM 459 OD1 ASP 58 35.259 35.969 -14.414 1.00 0.00 ATOM 460 OD2 ASP 58 35.982 37.497 -15.809 1.00 0.00 ATOM 461 O ASP 58 35.356 35.091 -11.391 1.00 0.00 ATOM 462 C ASP 58 35.455 36.293 -11.639 1.00 0.00 ATOM 463 N GLU 59 34.462 37.154 -11.456 1.00 0.00 ATOM 464 CA GLU 59 33.190 36.739 -10.892 1.00 0.00 ATOM 465 CB GLU 59 32.406 38.073 -10.492 1.00 0.00 ATOM 466 CG GLU 59 31.048 37.773 -9.890 1.00 0.00 ATOM 467 CD GLU 59 30.291 39.024 -9.501 1.00 0.00 ATOM 468 OE1 GLU 59 30.002 39.851 -10.394 1.00 0.00 ATOM 469 OE2 GLU 59 29.985 39.185 -8.301 1.00 0.00 ATOM 470 O GLU 59 31.714 34.883 -11.161 1.00 0.00 ATOM 471 C GLU 59 32.409 35.731 -11.724 1.00 0.00 ATOM 472 N LYS 60 32.509 35.827 -13.129 1.00 0.00 ATOM 473 CA LYS 60 31.779 34.878 -13.967 1.00 0.00 ATOM 474 CB LYS 60 31.792 35.346 -15.434 1.00 0.00 ATOM 475 CG LYS 60 31.060 36.667 -15.629 1.00 0.00 ATOM 476 CD LYS 60 29.562 36.386 -15.498 1.00 0.00 ATOM 477 CE LYS 60 28.759 37.607 -15.052 1.00 0.00 ATOM 478 NZ LYS 60 27.304 37.294 -15.271 1.00 0.00 ATOM 479 O LYS 60 31.577 32.498 -13.952 1.00 0.00 ATOM 480 C LYS 60 32.314 33.466 -13.774 1.00 0.00 ATOM 481 N SER 61 33.620 33.347 -13.535 1.00 0.00 ATOM 482 CA SER 61 34.227 32.034 -13.333 1.00 0.00 ATOM 483 CB SER 61 35.736 32.198 -13.063 1.00 0.00 ATOM 484 OG SER 61 36.397 32.695 -14.210 1.00 0.00 ATOM 485 O SER 61 33.382 30.093 -12.204 1.00 0.00 ATOM 486 C SER 61 33.568 31.309 -12.168 1.00 0.00 ATOM 487 N ALA 62 33.252 32.054 -11.101 1.00 0.00 ATOM 488 CA ALA 62 32.611 31.463 -9.936 1.00 0.00 ATOM 489 CB ALA 62 32.421 32.412 -8.812 1.00 0.00 ATOM 490 O ALA 62 30.909 29.770 -10.017 1.00 0.00 ATOM 491 C ALA 62 31.254 30.900 -10.360 1.00 0.00 ATOM 492 N LEU 63 30.499 31.695 -11.098 1.00 0.00 ATOM 493 CA LEU 63 29.187 31.268 -11.577 1.00 0.00 ATOM 494 CB LEU 63 28.454 32.388 -12.292 1.00 0.00 ATOM 495 CG LEU 63 28.007 33.554 -11.398 1.00 0.00 ATOM 496 CD1 LEU 63 27.450 34.682 -12.254 1.00 0.00 ATOM 497 CD2 LEU 63 26.964 33.061 -10.408 1.00 0.00 ATOM 498 O LEU 63 28.557 29.085 -12.373 1.00 0.00 ATOM 499 C LEU 63 29.322 30.051 -12.494 1.00 0.00 ATOM 500 N ALA 64 30.308 30.074 -13.380 1.00 0.00 ATOM 501 CA ALA 64 30.533 28.939 -14.286 1.00 0.00 ATOM 502 CB ALA 64 31.545 29.292 -15.396 1.00 0.00 ATOM 503 O ALA 64 30.497 26.590 -13.841 1.00 0.00 ATOM 504 C ALA 64 30.965 27.689 -13.539 1.00 0.00 ATOM 505 N TYR 65 31.737 27.896 -12.446 1.00 0.00 ATOM 506 CA TYR 65 32.086 26.763 -11.599 1.00 0.00 ATOM 507 CB TYR 65 33.025 27.311 -10.512 1.00 0.00 ATOM 508 CG TYR 65 33.069 26.551 -9.187 1.00 0.00 ATOM 509 CD1 TYR 65 33.510 25.222 -9.103 1.00 0.00 ATOM 510 CD2 TYR 65 32.609 27.155 -8.042 1.00 0.00 ATOM 511 CE1 TYR 65 33.494 24.532 -7.886 1.00 0.00 ATOM 512 CE2 TYR 65 32.547 26.475 -6.843 1.00 0.00 ATOM 513 CZ TYR 65 32.978 25.193 -6.755 1.00 0.00 ATOM 514 OH TYR 65 32.952 24.499 -5.559 1.00 0.00 ATOM 515 O TYR 65 30.621 24.968 -11.008 1.00 0.00 ATOM 516 C TYR 65 30.830 26.159 -10.938 1.00 0.00 ATOM 517 N LEU 66 29.929 27.004 -10.433 1.00 0.00 ATOM 518 CA LEU 66 28.735 26.378 -9.773 1.00 0.00 ATOM 519 CB LEU 66 28.300 27.464 -8.748 1.00 0.00 ATOM 520 CG LEU 66 27.641 27.025 -7.470 1.00 0.00 ATOM 521 CD1 LEU 66 28.366 25.804 -6.871 1.00 0.00 ATOM 522 CD2 LEU 66 27.651 28.222 -6.521 1.00 0.00 ATOM 523 O LEU 66 27.033 24.887 -10.534 1.00 0.00 ATOM 524 C LEU 66 27.769 25.807 -10.830 1.00 0.00 ATOM 525 N GLU 67 27.719 26.378 -12.050 1.00 0.00 ATOM 526 CA GLU 67 26.911 25.817 -13.140 1.00 0.00 ATOM 527 CB GLU 67 26.945 26.703 -14.409 1.00 0.00 ATOM 528 CG GLU 67 26.134 27.963 -14.197 1.00 0.00 ATOM 529 CD GLU 67 26.380 28.978 -15.305 1.00 0.00 ATOM 530 OE1 GLU 67 27.488 28.976 -15.920 1.00 0.00 ATOM 531 OE2 GLU 67 25.517 29.784 -15.555 1.00 0.00 ATOM 532 O GLU 67 26.801 23.740 -14.329 1.00 0.00 ATOM 533 C GLU 67 27.400 24.405 -13.475 1.00 0.00 ATOM 534 N LYS 68 28.664 24.011 -13.047 1.00 0.00 ATOM 535 CA LYS 68 29.317 22.801 -13.496 1.00 0.00 ATOM 536 CB LYS 68 30.781 22.799 -13.056 1.00 0.00 ATOM 537 CG LYS 68 31.572 24.031 -13.454 1.00 0.00 ATOM 538 CD LYS 68 31.846 24.096 -14.942 1.00 0.00 ATOM 539 CE LYS 68 32.771 25.262 -15.270 1.00 0.00 ATOM 540 NZ LYS 68 33.155 25.311 -16.709 1.00 0.00 ATOM 541 O LYS 68 28.185 21.672 -11.700 1.00 0.00 ATOM 542 C LYS 68 28.701 21.585 -12.813 1.00 0.00 ATOM 543 N HIS 69 28.907 20.419 -13.428 1.00 0.00 ATOM 544 CA HIS 69 28.416 19.135 -12.943 1.00 0.00 ATOM 545 CB HIS 69 28.421 18.475 -14.625 1.00 0.00 ATOM 546 CG HIS 69 29.787 18.070 -15.109 1.00 0.00 ATOM 547 CD2 HIS 69 30.520 16.980 -14.836 1.00 0.00 ATOM 548 ND1 HIS 69 30.574 18.870 -15.906 1.00 0.00 ATOM 549 CE1 HIS 69 31.745 18.282 -16.106 1.00 0.00 ATOM 550 NE2 HIS 69 31.728 17.122 -15.448 1.00 0.00 ATOM 551 O HIS 69 28.454 18.173 -10.756 1.00 0.00 ATOM 552 C HIS 69 29.110 18.679 -11.662 1.00 0.00 ATOM 553 N THR 70 30.435 18.808 -11.595 1.00 0.00 ATOM 554 CA THR 70 31.154 18.384 -10.394 1.00 0.00 ATOM 555 CB THR 70 32.658 18.523 -10.597 1.00 0.00 ATOM 556 CG2 THR 70 33.402 18.166 -9.312 1.00 0.00 ATOM 557 OG1 THR 70 33.016 17.642 -11.662 1.00 0.00 ATOM 558 O THR 70 30.340 18.644 -8.134 1.00 0.00 ATOM 559 C THR 70 30.630 19.191 -9.205 1.00 0.00 ATOM 560 N ALA 71 30.430 20.464 -9.429 1.00 0.00 ATOM 561 CA ALA 71 29.936 21.360 -8.388 1.00 0.00 ATOM 562 CB ALA 71 29.818 22.781 -8.910 1.00 0.00 ATOM 563 O ALA 71 28.173 20.940 -6.821 1.00 0.00 ATOM 564 C ALA 71 28.511 21.011 -7.988 1.00 0.00 ATOM 565 N ARG 72 27.650 20.826 -8.983 1.00 0.00 ATOM 566 CA ARG 72 26.242 20.529 -8.676 1.00 0.00 ATOM 567 CB ARG 72 25.379 20.215 -9.876 1.00 0.00 ATOM 568 CG ARG 72 25.425 21.255 -10.994 1.00 0.00 ATOM 569 CD ARG 72 25.208 22.677 -10.464 1.00 0.00 ATOM 570 NE ARG 72 23.869 22.888 -9.903 1.00 0.00 ATOM 571 CZ ARG 72 23.642 23.364 -8.677 1.00 0.00 ATOM 572 NH1 ARG 72 24.663 23.658 -7.878 1.00 0.00 ATOM 573 NH2 ARG 72 22.394 23.593 -8.270 1.00 0.00 ATOM 574 O ARG 72 25.216 18.974 -7.158 1.00 0.00 ATOM 575 C ARG 72 26.107 19.168 -7.985 1.00 0.00 ATOM 576 N LEU 73 27.275 18.459 -8.331 1.00 0.00 ATOM 577 CA LEU 73 27.256 17.101 -7.794 1.00 0.00 ATOM 578 CB LEU 73 28.415 16.248 -8.318 1.00 0.00 ATOM 579 CG LEU 73 28.165 15.567 -9.671 1.00 0.00 ATOM 580 CD1 LEU 73 29.441 14.986 -10.241 1.00 0.00 ATOM 581 CD2 LEU 73 27.136 14.452 -9.495 1.00 0.00 ATOM 582 O LEU 73 26.568 16.445 -5.591 1.00 0.00 ATOM 583 C LEU 73 27.337 17.124 -6.266 1.00 0.00 ATOM 584 N LYS 74 28.227 17.935 -5.715 1.00 0.00 ATOM 585 CA LYS 74 28.387 18.036 -4.272 1.00 0.00 ATOM 586 CB LYS 74 29.484 18.731 -3.706 1.00 0.00 ATOM 587 CG LYS 74 30.755 17.903 -3.822 1.00 0.00 ATOM 588 CD LYS 74 30.512 16.471 -3.385 1.00 0.00 ATOM 589 CE LYS 74 31.674 15.576 -3.764 1.00 0.00 ATOM 590 NZ LYS 74 31.360 14.143 -3.518 1.00 0.00 ATOM 591 O LYS 74 26.629 18.398 -2.648 1.00 0.00 ATOM 592 C LYS 74 27.187 18.757 -3.685 1.00 0.00 ATOM 593 N ASN 75 26.714 19.817 -4.383 1.00 0.00 ATOM 594 CA ASN 75 25.532 20.531 -3.952 1.00 0.00 ATOM 595 CB ASN 75 25.224 21.627 -4.983 1.00 0.00 ATOM 596 CG ASN 75 24.056 22.499 -4.546 1.00 0.00 ATOM 597 ND2 ASN 75 22.991 22.498 -5.339 1.00 0.00 ATOM 598 OD1 ASN 75 24.131 23.143 -3.500 1.00 0.00 ATOM 599 O ASN 75 23.490 19.881 -2.852 1.00 0.00 ATOM 600 C ASN 75 24.286 19.659 -3.767 1.00 0.00 ATOM 601 N LEU 76 24.058 18.754 -4.713 1.00 0.00 ATOM 602 CA LEU 76 22.907 17.861 -4.671 1.00 0.00 ATOM 603 CB LEU 76 23.070 17.030 -6.058 1.00 0.00 ATOM 604 CG LEU 76 22.787 17.848 -7.324 1.00 0.00 ATOM 605 CD1 LEU 76 23.122 17.027 -8.562 1.00 0.00 ATOM 606 CD2 LEU 76 21.324 18.271 -7.338 1.00 0.00 ATOM 607 O LEU 76 21.835 16.686 -2.905 1.00 0.00 ATOM 608 C LEU 76 22.900 17.006 -3.418 1.00 0.00 ATOM 609 N GLY 77 24.060 16.715 -2.871 1.00 0.00 ATOM 610 CA GLY 77 24.185 15.921 -1.642 1.00 0.00 ATOM 611 O GLY 77 25.384 17.753 -0.612 1.00 0.00 ATOM 612 C GLY 77 24.296 17.137 -0.716 1.00 0.00 ATOM 613 N VAL 78 23.194 17.630 -0.001 1.00 0.00 ATOM 614 CA VAL 78 23.202 18.854 0.813 1.00 0.00 ATOM 615 CB VAL 78 22.252 19.885 0.485 1.00 0.00 ATOM 616 CG1 VAL 78 22.042 20.839 1.694 1.00 0.00 ATOM 617 CG2 VAL 78 22.835 20.670 -0.682 1.00 0.00 ATOM 618 O VAL 78 23.456 18.433 3.156 1.00 0.00 ATOM 619 C VAL 78 24.016 18.612 2.076 1.00 0.00 ATOM 620 N GLU 79 25.335 18.656 1.952 1.00 0.00 ATOM 621 CA GLU 79 26.214 18.421 3.088 1.00 0.00 ATOM 622 CB GLU 79 27.671 18.014 2.122 1.00 0.00 ATOM 623 CG GLU 79 27.511 17.681 0.629 1.00 0.00 ATOM 624 CD GLU 79 27.270 16.201 0.319 1.00 0.00 ATOM 625 OE1 GLU 79 27.176 15.354 1.240 1.00 0.00 ATOM 626 OE2 GLU 79 27.174 15.872 -0.884 1.00 0.00 ATOM 627 O GLU 79 26.594 19.639 5.109 1.00 0.00 ATOM 628 C GLU 79 26.482 19.688 3.886 1.00 0.00 ATOM 629 N GLU 80 26.382 20.833 3.219 1.00 0.00 ATOM 630 CA GLU 80 26.666 22.116 3.856 1.00 0.00 ATOM 631 CB GLU 80 27.896 22.712 3.208 1.00 0.00 ATOM 632 CG GLU 80 29.106 21.765 3.351 1.00 0.00 ATOM 633 CD GLU 80 30.136 21.985 2.251 1.00 0.00 ATOM 634 OE1 GLU 80 29.887 22.779 1.347 1.00 0.00 ATOM 635 OE2 GLU 80 31.187 21.336 2.268 1.00 0.00 ATOM 636 O GLU 80 25.622 23.349 2.091 1.00 0.00 ATOM 637 C GLU 80 26.049 23.363 3.246 1.00 0.00 ATOM 638 N VAL 81 25.775 24.344 4.121 1.00 0.00 ATOM 639 CA VAL 81 25.204 25.612 3.689 1.00 0.00 ATOM 640 CB VAL 81 23.977 26.064 4.474 1.00 0.00 ATOM 641 CG1 VAL 81 22.804 25.181 4.050 1.00 0.00 ATOM 642 CG2 VAL 81 24.158 26.002 5.978 1.00 0.00 ATOM 643 O VAL 81 27.338 26.170 4.612 1.00 0.00 ATOM 644 C VAL 81 26.353 26.570 3.981 1.00 0.00 ATOM 645 N VAL 82 26.317 27.746 3.421 1.00 0.00 ATOM 646 CA VAL 82 27.343 28.768 3.652 1.00 0.00 ATOM 647 CB VAL 82 27.522 29.752 2.469 1.00 0.00 ATOM 648 CG1 VAL 82 28.507 30.848 2.840 1.00 0.00 ATOM 649 CG2 VAL 82 28.006 29.005 1.248 1.00 0.00 ATOM 650 O VAL 82 25.843 30.126 4.933 1.00 0.00 ATOM 651 C VAL 82 26.927 29.550 4.891 1.00 0.00 ATOM 652 N ALA 83 27.878 29.539 5.930 1.00 0.00 ATOM 653 CA ALA 83 27.683 30.237 7.192 1.00 0.00 ATOM 654 CB ALA 83 28.520 29.596 8.299 1.00 0.00 ATOM 655 O ALA 83 27.333 32.610 7.320 1.00 0.00 ATOM 656 C ALA 83 28.089 31.696 6.992 1.00 0.00 ATOM 657 N LYS 84 29.244 31.912 6.376 1.00 0.00 ATOM 658 CA LYS 84 29.689 33.267 6.080 1.00 0.00 ATOM 659 CB LYS 84 30.484 33.917 7.218 1.00 0.00 ATOM 660 CG LYS 84 29.725 35.098 8.008 1.00 0.00 ATOM 661 CD LYS 84 29.261 36.353 7.137 1.00 0.00 ATOM 662 CE LYS 84 30.451 37.136 6.408 1.00 0.00 ATOM 663 NZ LYS 84 30.047 38.107 5.298 1.00 0.00 ATOM 664 O LYS 84 31.179 32.244 4.500 1.00 0.00 ATOM 665 C LYS 84 30.571 33.259 4.838 1.00 0.00 ATOM 666 N VAL 85 30.564 34.394 4.129 1.00 0.00 ATOM 667 CA VAL 85 31.357 34.499 2.922 1.00 0.00 ATOM 668 CB VAL 85 30.594 33.928 1.689 1.00 0.00 ATOM 669 CG1 VAL 85 29.189 34.489 1.614 1.00 0.00 ATOM 670 CG2 VAL 85 31.353 34.235 0.407 1.00 0.00 ATOM 671 O VAL 85 31.189 36.879 3.191 1.00 0.00 ATOM 672 C VAL 85 31.819 35.935 2.706 1.00 0.00 ATOM 673 N PHE 86 33.084 36.066 2.219 1.00 0.00 ATOM 674 CA PHE 86 33.651 37.370 1.916 1.00 0.00 ATOM 675 CB PHE 86 34.934 37.370 2.729 1.00 0.00 ATOM 676 CG PHE 86 35.468 38.784 2.770 1.00 0.00 ATOM 677 CD1 PHE 86 36.497 39.107 3.657 1.00 0.00 ATOM 678 CD2 PHE 86 34.967 39.778 1.942 1.00 0.00 ATOM 679 CE1 PHE 86 37.019 40.400 3.714 1.00 0.00 ATOM 680 CE2 PHE 86 35.484 41.083 1.989 1.00 0.00 ATOM 681 CZ PHE 86 36.509 41.392 2.875 1.00 0.00 ATOM 682 O PHE 86 34.977 36.390 0.182 1.00 0.00 ATOM 683 C PHE 86 34.306 37.362 0.538 1.00 0.00 ATOM 684 N ASP 87 33.783 38.238 -0.326 1.00 0.00 ATOM 685 CA ASP 87 34.243 38.375 -1.692 1.00 0.00 ATOM 686 CB ASP 87 33.053 39.117 -2.300 1.00 0.00 ATOM 687 CG ASP 87 33.429 39.523 -3.748 1.00 0.00 ATOM 688 OD1 ASP 87 34.404 38.979 -4.302 1.00 0.00 ATOM 689 OD2 ASP 87 32.698 40.411 -4.227 1.00 0.00 ATOM 690 O ASP 87 34.915 40.562 -0.958 1.00 0.00 ATOM 691 C ASP 87 35.168 39.590 -1.654 1.00 0.00 ATOM 692 N VAL 88 36.184 39.432 -2.422 1.00 0.00 ATOM 693 CA VAL 88 37.122 40.554 -2.551 1.00 0.00 ATOM 694 CB VAL 88 38.335 40.433 -1.568 1.00 0.00 ATOM 695 CG1 VAL 88 37.872 40.575 -0.115 1.00 0.00 ATOM 696 CG2 VAL 88 39.090 39.103 -1.761 1.00 0.00 ATOM 697 O VAL 88 37.414 39.635 -4.719 1.00 0.00 ATOM 698 C VAL 88 37.437 40.648 -4.014 1.00 0.00 ATOM 699 N ASN 89 37.771 41.848 -4.473 1.00 0.00 ATOM 700 CA ASN 89 38.058 42.067 -5.883 1.00 0.00 ATOM 701 CB ASN 89 36.994 42.912 -6.528 1.00 0.00 ATOM 702 CG ASN 89 36.823 44.298 -5.934 1.00 0.00 ATOM 703 ND2 ASN 89 36.390 45.243 -6.761 1.00 0.00 ATOM 704 OD1 ASN 89 37.061 44.515 -4.746 1.00 0.00 ATOM 705 O ASN 89 39.687 43.521 -6.889 1.00 0.00 ATOM 706 C ASN 89 39.460 42.631 -6.064 1.00 0.00 ATOM 707 N GLU 90 40.395 42.132 -5.275 1.00 0.00 ATOM 708 CA GLU 90 41.780 42.573 -5.365 1.00 0.00 ATOM 709 CB GLU 90 42.596 42.294 -4.334 1.00 0.00 ATOM 710 CG GLU 90 42.767 43.654 -3.663 1.00 0.00 ATOM 711 CD GLU 90 41.472 44.197 -3.079 1.00 0.00 ATOM 712 OE1 GLU 90 40.876 43.527 -2.207 1.00 0.00 ATOM 713 OE2 GLU 90 41.051 45.300 -3.496 1.00 0.00 ATOM 714 O GLU 90 42.209 40.742 -6.815 1.00 0.00 ATOM 715 C GLU 90 42.426 41.927 -6.582 1.00 0.00 ATOM 716 N PRO 91 42.910 42.741 -7.532 1.00 0.00 ATOM 717 CA PRO 91 43.552 42.223 -8.745 1.00 0.00 ATOM 718 CB PRO 91 44.301 43.431 -9.292 1.00 0.00 ATOM 719 CG PRO 91 44.473 44.355 -8.134 1.00 0.00 ATOM 720 CD PRO 91 43.405 44.076 -7.123 1.00 0.00 ATOM 721 O PRO 91 45.491 41.450 -7.538 1.00 0.00 ATOM 722 C PRO 91 44.672 41.227 -8.433 1.00 0.00 ATOM 723 N LEU 92 44.699 40.129 -9.201 1.00 0.00 ATOM 724 CA LEU 92 45.698 39.092 -9.025 1.00 0.00 ATOM 725 CB LEU 92 45.478 37.928 -9.929 1.00 0.00 ATOM 726 CG LEU 92 46.424 36.735 -9.770 1.00 0.00 ATOM 727 CD1 LEU 92 46.383 36.219 -8.335 1.00 0.00 ATOM 728 CD2 LEU 92 46.014 35.635 -10.738 1.00 0.00 ATOM 729 O LEU 92 48.046 39.301 -8.606 1.00 0.00 ATOM 730 C LEU 92 47.102 39.596 -9.332 1.00 0.00 ATOM 731 N SER 93 47.281 40.366 -10.479 1.00 0.00 ATOM 732 CA SER 93 48.579 40.888 -10.866 1.00 0.00 ATOM 733 CB SER 93 48.587 41.634 -12.155 1.00 0.00 ATOM 734 OG SER 93 47.496 42.518 -12.285 1.00 0.00 ATOM 735 O SER 93 50.009 41.670 -9.150 1.00 0.00 ATOM 736 C SER 93 49.111 41.964 -9.936 1.00 0.00 ATOM 737 N GLN 94 48.271 42.954 -9.649 1.00 0.00 ATOM 738 CA GLN 94 48.659 44.093 -8.819 1.00 0.00 ATOM 739 CB GLN 94 47.753 45.326 -9.277 1.00 0.00 ATOM 740 CG GLN 94 47.865 45.712 -10.748 1.00 0.00 ATOM 741 CD GLN 94 47.047 46.942 -11.105 1.00 0.00 ATOM 742 OE1 GLN 94 45.948 47.146 -10.577 1.00 0.00 ATOM 743 NE2 GLN 94 47.569 47.761 -12.024 1.00 0.00 ATOM 744 O GLN 94 49.578 44.136 -6.618 1.00 0.00 ATOM 745 C GLN 94 48.591 43.890 -7.315 1.00 0.00 ATOM 746 N ILE 95 47.618 43.195 -6.806 1.00 0.00 ATOM 747 CA ILE 95 47.451 42.994 -5.375 1.00 0.00 ATOM 748 CB ILE 95 46.250 43.757 -4.891 1.00 0.00 ATOM 749 CG1 ILE 95 46.489 45.259 -5.057 1.00 0.00 ATOM 750 CG2 ILE 95 45.984 43.398 -3.432 1.00 0.00 ATOM 751 CD1 ILE 95 47.738 45.765 -4.393 1.00 0.00 ATOM 752 O ILE 95 45.977 41.113 -5.511 1.00 0.00 ATOM 753 C ILE 95 47.104 41.529 -5.159 1.00 0.00 ATOM 754 N ASN 96 47.761 40.928 -4.167 1.00 0.00 ATOM 755 CA ASN 96 47.524 39.513 -3.916 1.00 0.00 ATOM 756 CB ASN 96 48.853 38.748 -3.797 1.00 0.00 ATOM 757 CG ASN 96 49.624 39.040 -2.499 1.00 0.00 ATOM 758 ND2 ASN 96 50.886 38.583 -2.436 1.00 0.00 ATOM 759 OD1 ASN 96 49.115 39.659 -1.575 1.00 0.00 ATOM 760 O ASN 96 46.015 40.245 -2.217 1.00 0.00 ATOM 761 C ASN 96 46.597 39.292 -2.747 1.00 0.00 ATOM 762 N GLN 97 46.424 37.945 -2.436 1.00 0.00 ATOM 763 CA GLN 97 45.509 37.595 -1.354 1.00 0.00 ATOM 764 CB GLN 97 45.959 36.363 -0.545 1.00 0.00 ATOM 765 CG GLN 97 46.199 35.099 -1.385 1.00 0.00 ATOM 766 CD GLN 97 47.621 35.019 -1.882 1.00 0.00 ATOM 767 OE1 GLN 97 48.559 35.142 -1.090 1.00 0.00 ATOM 768 NE2 GLN 97 47.799 34.809 -3.180 1.00 0.00 ATOM 769 O GLN 97 45.155 38.697 0.744 1.00 0.00 ATOM 770 C GLN 97 45.959 38.135 0.001 1.00 0.00 ATOM 771 N ALA 98 47.261 38.122 0.231 1.00 0.00 ATOM 772 CA ALA 98 47.829 38.610 1.482 1.00 0.00 ATOM 773 CB ALA 98 49.331 38.287 1.577 1.00 0.00 ATOM 774 O ALA 98 47.713 40.610 2.807 1.00 0.00 ATOM 775 C ALA 98 47.743 40.114 1.673 1.00 0.00 ATOM 776 N LYS 99 47.718 40.864 0.502 1.00 0.00 ATOM 777 CA LYS 99 47.654 42.320 0.601 1.00 0.00 ATOM 778 CB LYS 99 48.871 42.797 -0.105 1.00 0.00 ATOM 779 CG LYS 99 49.885 43.038 1.006 1.00 0.00 ATOM 780 CD LYS 99 50.839 41.863 1.179 1.00 0.00 ATOM 781 CE LYS 99 51.787 41.717 -0.014 1.00 0.00 ATOM 782 NZ LYS 99 51.094 41.253 -1.260 1.00 0.00 ATOM 783 O LYS 99 46.800 42.532 -1.607 1.00 0.00 ATOM 784 C LYS 99 46.604 42.743 -0.409 1.00 0.00 ATOM 785 N LEU 100 45.439 43.263 0.057 1.00 0.00 ATOM 786 CA LEU 100 44.395 43.635 -0.896 1.00 0.00 ATOM 787 CB LEU 100 43.012 43.341 -0.297 1.00 0.00 ATOM 788 CG LEU 100 42.883 41.869 0.113 1.00 0.00 ATOM 789 CD1 LEU 100 41.482 41.571 0.706 1.00 0.00 ATOM 790 CD2 LEU 100 43.184 40.986 -1.093 1.00 0.00 ATOM 791 O LEU 100 44.659 45.860 -0.114 1.00 0.00 ATOM 792 C LEU 100 44.491 45.121 -1.095 1.00 0.00 ATOM 793 N ALA 101 44.353 45.598 -2.328 1.00 0.00 ATOM 794 CA ALA 101 44.446 47.030 -2.591 1.00 0.00 ATOM 795 CB ALA 101 44.390 47.295 -4.097 1.00 0.00 ATOM 796 O ALA 101 42.184 47.334 -1.765 1.00 0.00 ATOM 797 C ALA 101 43.325 47.815 -1.877 1.00 0.00 TER END