PFRMAT TS TARGET T0251 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 the result of doing sidechain replacement on our top template METHOD (1egr). The sidechains were optimized with SCWRL. METHOD METHOD The alignment was created with a 3-track HMM: METHOD T0251-1egr-t04-local-str2+CB_burial_14_7-0.4+0.4-adpstyle5 METHOD REMARK 6 REMARK 6 T0251 model 5 Thu Aug 12 12:03:28 2004 MODEL 5 PARENT 1egr ATOM 2 N VAL 2 -8.121 0.319 -4.377 1.00 0.00 ATOM 3 CA VAL 2 -7.909 1.671 -4.965 1.00 0.00 ATOM 4 CB VAL 2 -9.246 2.387 -5.234 1.00 0.00 ATOM 5 CG1 VAL 2 -9.002 3.813 -5.704 1.00 0.00 ATOM 6 CG2 VAL 2 -10.034 1.654 -6.309 1.00 0.00 ATOM 7 O VAL 2 -7.342 2.551 -2.818 1.00 0.00 ATOM 8 C VAL 2 -7.091 2.542 -4.012 1.00 0.00 ATOM 9 N VAL 3 -6.125 3.217 -4.577 1.00 0.00 ATOM 10 CA VAL 3 -5.271 4.134 -3.788 1.00 0.00 ATOM 11 CB VAL 3 -3.777 3.911 -4.088 1.00 0.00 ATOM 12 CG1 VAL 3 -2.923 4.889 -3.295 1.00 0.00 ATOM 13 CG2 VAL 3 -3.363 2.496 -3.712 1.00 0.00 ATOM 14 O VAL 3 -5.676 5.823 -5.398 1.00 0.00 ATOM 15 C VAL 3 -5.706 5.529 -4.211 1.00 0.00 ATOM 16 N TYR 4 -6.144 6.321 -3.266 1.00 0.00 ATOM 17 CA TYR 4 -6.557 7.722 -3.561 1.00 0.00 ATOM 18 CB TYR 4 -7.986 7.972 -3.075 1.00 0.00 ATOM 19 CG TYR 4 -9.025 7.109 -3.755 1.00 0.00 ATOM 20 CD1 TYR 4 -9.511 5.963 -3.139 1.00 0.00 ATOM 21 CD2 TYR 4 -9.516 7.443 -5.011 1.00 0.00 ATOM 22 CE1 TYR 4 -10.460 5.168 -3.753 1.00 0.00 ATOM 23 CE2 TYR 4 -10.463 6.659 -5.640 1.00 0.00 ATOM 24 CZ TYR 4 -10.935 5.514 -4.999 1.00 0.00 ATOM 25 OH TYR 4 -11.880 4.726 -5.612 1.00 0.00 ATOM 26 O TYR 4 -5.694 8.780 -1.599 1.00 0.00 ATOM 27 C TYR 4 -5.536 8.549 -2.792 1.00 0.00 ATOM 28 N GLY 5 -4.458 8.891 -3.448 1.00 0.00 ATOM 29 CA GLY 5 -3.397 9.652 -2.729 1.00 0.00 ATOM 30 O GLY 5 -3.577 11.393 -4.364 1.00 0.00 ATOM 31 C GLY 5 -2.955 10.926 -3.429 1.00 0.00 ATOM 32 N ALA 6 -1.857 11.447 -2.939 1.00 0.00 ATOM 33 CA ALA 6 -1.304 12.716 -3.496 1.00 0.00 ATOM 34 CB ALA 6 -1.054 13.720 -2.381 1.00 0.00 ATOM 35 O ALA 6 1.080 12.401 -3.606 1.00 0.00 ATOM 36 C ALA 6 0.024 12.458 -4.222 1.00 0.00 ATOM 40 N VAL 14 -0.057 12.280 -5.520 1.00 0.00 ATOM 41 CA VAL 14 1.182 12.051 -6.317 1.00 0.00 ATOM 42 CB VAL 14 0.885 12.030 -7.827 1.00 0.00 ATOM 43 CG1 VAL 14 0.408 13.397 -8.295 1.00 0.00 ATOM 44 CG2 VAL 14 2.137 11.665 -8.612 1.00 0.00 ATOM 45 O VAL 14 1.737 14.314 -5.805 1.00 0.00 ATOM 46 C VAL 14 2.155 13.187 -6.010 1.00 0.00 ATOM 47 N ASN 15 3.418 12.882 -5.973 1.00 0.00 ATOM 48 CA ASN 15 4.421 13.939 -5.649 1.00 0.00 ATOM 49 CB ASN 15 3.748 15.312 -5.576 1.00 0.00 ATOM 50 CG ASN 15 3.349 15.838 -6.941 1.00 0.00 ATOM 51 ND2 ASN 15 2.410 16.777 -6.961 1.00 0.00 ATOM 52 OD1 ASN 15 3.879 15.403 -7.964 1.00 0.00 ATOM 53 O ASN 15 6.201 13.783 -4.059 1.00 0.00 ATOM 54 C ASN 15 5.028 13.581 -4.298 1.00 0.00 ATOM 55 N ALA 16 4.193 13.041 -3.444 1.00 0.00 ATOM 56 CA ALA 16 4.682 12.630 -2.098 1.00 0.00 ATOM 57 CB ALA 16 3.629 12.918 -1.040 1.00 0.00 ATOM 58 O ALA 16 4.169 10.353 -2.634 1.00 0.00 ATOM 59 C ALA 16 4.980 11.118 -2.135 1.00 0.00 ATOM 60 N PRO 17 6.124 10.704 -1.612 1.00 0.00 ATOM 61 CA PRO 17 6.434 9.260 -1.409 1.00 0.00 ATOM 62 CB PRO 17 7.918 9.249 -1.032 1.00 0.00 ATOM 63 CG PRO 17 8.110 10.500 -0.241 1.00 0.00 ATOM 64 CD PRO 17 7.301 11.560 -0.934 1.00 0.00 ATOM 65 O PRO 17 6.071 8.004 0.611 1.00 0.00 ATOM 66 C PRO 17 5.573 8.649 -0.295 1.00 0.00 ATOM 67 N THR 18 4.290 8.854 -0.406 1.00 0.00 ATOM 68 CA THR 18 3.358 8.310 0.621 1.00 0.00 ATOM 69 CB THR 18 2.420 9.403 1.166 1.00 0.00 ATOM 70 CG2 THR 18 3.211 10.442 1.946 1.00 0.00 ATOM 71 OG1 THR 18 1.750 10.050 0.078 1.00 0.00 ATOM 72 O THR 18 2.659 6.048 0.279 1.00 0.00 ATOM 73 C THR 18 2.524 7.214 -0.033 1.00 0.00 ATOM 74 N SER 19 1.733 7.616 -0.996 1.00 0.00 ATOM 75 CA SER 19 0.854 6.646 -1.721 1.00 0.00 ATOM 76 CB SER 19 0.127 7.341 -2.874 1.00 0.00 ATOM 77 OG SER 19 1.045 7.802 -3.851 1.00 0.00 ATOM 78 O SER 19 1.263 4.400 -2.442 1.00 0.00 ATOM 79 C SER 19 1.714 5.518 -2.276 1.00 0.00 ATOM 80 N LYS 20 2.938 5.871 -2.576 1.00 0.00 ATOM 81 CA LYS 20 3.905 4.879 -3.117 1.00 0.00 ATOM 82 CB LYS 20 5.337 5.400 -2.986 1.00 0.00 ATOM 83 CG LYS 20 6.385 4.505 -3.628 1.00 0.00 ATOM 84 CD LYS 20 7.769 5.128 -3.543 1.00 0.00 ATOM 85 CE LYS 20 8.835 4.177 -4.064 1.00 0.00 ATOM 86 NZ LYS 20 10.196 4.781 -4.002 1.00 0.00 ATOM 87 O LYS 20 3.718 2.510 -2.940 1.00 0.00 ATOM 88 C LYS 20 3.789 3.561 -2.344 1.00 0.00 ATOM 89 N ASP 21 3.702 3.652 -1.039 1.00 0.00 ATOM 90 CA ASP 21 3.602 2.403 -0.229 1.00 0.00 ATOM 91 CB ASP 21 3.596 2.731 1.265 1.00 0.00 ATOM 92 CG ASP 21 4.955 3.180 1.768 1.00 0.00 ATOM 93 OD1 ASP 21 5.948 3.009 1.029 1.00 0.00 ATOM 94 OD2 ASP 21 5.027 3.699 2.902 1.00 0.00 ATOM 95 O ASP 21 2.354 0.466 -0.860 1.00 0.00 ATOM 96 C ASP 21 2.313 1.638 -0.556 1.00 0.00 ATOM 97 N ILE 22 1.208 2.316 -0.494 1.00 0.00 ATOM 98 CA ILE 22 -0.086 1.638 -0.799 1.00 0.00 ATOM 99 CB ILE 22 -1.274 2.612 -0.680 1.00 0.00 ATOM 100 CG1 ILE 22 -1.474 3.035 0.777 1.00 0.00 ATOM 101 CG2 ILE 22 -2.554 1.951 -1.171 1.00 0.00 ATOM 102 CD1 ILE 22 -2.437 4.187 0.952 1.00 0.00 ATOM 103 O ILE 22 -0.508 -0.038 -2.449 1.00 0.00 ATOM 104 C ILE 22 -0.078 1.077 -2.222 1.00 0.00 ATOM 105 N TYR 23 0.385 1.870 -3.155 1.00 0.00 ATOM 106 CA TYR 23 0.426 1.386 -4.569 1.00 0.00 ATOM 107 CB TYR 23 0.971 2.477 -5.493 1.00 0.00 ATOM 108 CG TYR 23 1.083 2.053 -6.940 1.00 0.00 ATOM 109 CD1 TYR 23 -0.033 2.038 -7.766 1.00 0.00 ATOM 110 CD2 TYR 23 2.307 1.669 -7.476 1.00 0.00 ATOM 111 CE1 TYR 23 0.060 1.653 -9.090 1.00 0.00 ATOM 112 CE2 TYR 23 2.419 1.280 -8.797 1.00 0.00 ATOM 113 CZ TYR 23 1.281 1.274 -9.604 1.00 0.00 ATOM 114 OH TYR 23 1.377 0.891 -10.922 1.00 0.00 ATOM 115 O TYR 23 0.952 -0.837 -5.183 1.00 0.00 ATOM 116 C TYR 23 1.330 0.166 -4.644 1.00 0.00 ATOM 117 N ASP 24 2.525 0.299 -4.134 1.00 0.00 ATOM 118 CA ASP 24 3.480 -0.846 -4.147 1.00 0.00 ATOM 119 CB ASP 24 4.744 -0.498 -3.358 1.00 0.00 ATOM 120 CG ASP 24 5.630 0.492 -4.087 1.00 0.00 ATOM 121 OD1 ASP 24 5.389 0.734 -5.288 1.00 0.00 ATOM 122 OD2 ASP 24 6.568 1.026 -3.456 1.00 0.00 ATOM 123 O ASP 24 2.793 -3.124 -4.113 1.00 0.00 ATOM 124 C ASP 24 2.827 -2.071 -3.515 1.00 0.00 ATOM 125 N TRP 25 2.331 -1.900 -2.321 1.00 0.00 ATOM 126 CA TRP 25 1.667 -3.043 -1.636 1.00 0.00 ATOM 127 CB TRP 25 1.065 -2.593 -0.304 1.00 0.00 ATOM 128 CG TRP 25 2.089 -2.257 0.735 1.00 0.00 ATOM 129 CD1 TRP 25 2.458 -1.010 1.151 1.00 0.00 ATOM 130 CD2 TRP 25 2.880 -3.183 1.493 1.00 0.00 ATOM 131 CE2 TRP 25 3.705 -2.426 2.347 1.00 0.00 ATOM 132 CE3 TRP 25 2.970 -4.578 1.530 1.00 0.00 ATOM 133 NE1 TRP 25 3.428 -1.101 2.120 1.00 0.00 ATOM 134 CZ2 TRP 25 4.609 -3.017 3.229 1.00 0.00 ATOM 135 CZ3 TRP 25 3.867 -5.160 2.408 1.00 0.00 ATOM 136 CH2 TRP 25 4.674 -4.383 3.246 1.00 0.00 ATOM 137 O TRP 25 0.670 -4.671 -3.027 1.00 0.00 ATOM 138 C TRP 25 0.562 -3.580 -2.528 1.00 0.00 ATOM 139 N LEU 26 -0.451 -2.785 -2.745 1.00 0.00 ATOM 140 CA LEU 26 -1.583 -3.239 -3.594 1.00 0.00 ATOM 141 CB LEU 26 -2.474 -2.055 -3.978 1.00 0.00 ATOM 142 CG LEU 26 -3.321 -1.452 -2.856 1.00 0.00 ATOM 143 CD1 LEU 26 -4.006 -0.177 -3.324 1.00 0.00 ATOM 144 CD2 LEU 26 -4.394 -2.431 -2.406 1.00 0.00 ATOM 145 O LEU 26 -1.487 -4.957 -5.244 1.00 0.00 ATOM 146 C LEU 26 -1.060 -3.889 -4.879 1.00 0.00 ATOM 147 N GLN 27 -0.125 -3.241 -5.497 1.00 0.00 ATOM 148 CA GLN 27 0.462 -3.762 -6.764 1.00 0.00 ATOM 149 CB GLN 27 1.562 -2.826 -7.268 1.00 0.00 ATOM 150 CG GLN 27 2.193 -3.261 -8.581 1.00 0.00 ATOM 151 CD GLN 27 3.264 -2.301 -9.060 1.00 0.00 ATOM 152 OE1 GLN 27 3.605 -1.342 -8.367 1.00 0.00 ATOM 153 NE2 GLN 27 3.798 -2.557 -10.249 1.00 0.00 ATOM 154 O GLN 27 0.803 -6.077 -7.286 1.00 0.00 ATOM 155 C GLN 27 1.073 -5.138 -6.565 1.00 0.00 ATOM 156 N PRO 28 1.935 -5.189 -5.609 1.00 0.00 ATOM 157 CA PRO 28 2.629 -6.449 -5.309 1.00 0.00 ATOM 158 CB PRO 28 3.439 -6.135 -4.050 1.00 0.00 ATOM 159 CG PRO 28 3.754 -4.681 -4.162 1.00 0.00 ATOM 160 CD PRO 28 2.513 -4.025 -4.697 1.00 0.00 ATOM 161 O PRO 28 1.572 -8.524 -5.719 1.00 0.00 ATOM 162 C PRO 28 1.557 -7.497 -5.085 1.00 0.00 ATOM 163 N LEU 29 0.615 -7.176 -4.248 1.00 0.00 ATOM 164 CA LEU 29 -0.483 -8.146 -4.009 1.00 0.00 ATOM 165 CB LEU 29 -1.568 -7.522 -3.128 1.00 0.00 ATOM 166 CG LEU 29 -1.201 -7.296 -1.661 1.00 0.00 ATOM 167 CD1 LEU 29 -2.289 -6.504 -0.950 1.00 0.00 ATOM 168 CD2 LEU 29 -1.034 -8.624 -0.939 1.00 0.00 ATOM 169 O LEU 29 -1.237 -9.670 -5.677 1.00 0.00 ATOM 170 C LEU 29 -1.065 -8.518 -5.376 1.00 0.00 ATOM 171 N LEU 30 -1.385 -7.513 -6.142 1.00 0.00 ATOM 172 CA LEU 30 -1.935 -7.706 -7.525 1.00 0.00 ATOM 173 CB LEU 30 -1.840 -6.405 -8.324 1.00 0.00 ATOM 174 CG LEU 30 -2.450 -6.425 -9.728 1.00 0.00 ATOM 175 CD1 LEU 30 -3.943 -6.711 -9.660 1.00 0.00 ATOM 176 CD2 LEU 30 -2.253 -5.085 -10.419 1.00 0.00 ATOM 177 O LEU 30 -1.689 -9.349 -9.265 1.00 0.00 ATOM 178 C LEU 30 -1.177 -8.786 -8.315 1.00 0.00 ATOM 179 N LYS 31 0.053 -9.004 -7.932 1.00 0.00 ATOM 180 CA LYS 31 0.910 -10.019 -8.619 1.00 0.00 ATOM 181 CB LYS 31 2.291 -9.435 -8.924 1.00 0.00 ATOM 182 CG LYS 31 2.272 -8.285 -9.920 1.00 0.00 ATOM 183 CD LYS 31 3.668 -7.732 -10.150 1.00 0.00 ATOM 184 CE LYS 31 3.647 -6.571 -11.132 1.00 0.00 ATOM 185 NZ LYS 31 4.990 -5.946 -11.283 1.00 0.00 ATOM 186 O LYS 31 1.213 -12.366 -8.245 1.00 0.00 ATOM 187 C LYS 31 1.100 -11.265 -7.735 1.00 0.00 ATOM 191 N PRO 35 1.101 -11.075 -6.440 1.00 0.00 ATOM 192 CA PRO 35 1.273 -12.235 -5.515 1.00 0.00 ATOM 193 CB PRO 35 1.488 -11.586 -4.146 1.00 0.00 ATOM 194 CG PRO 35 1.994 -10.218 -4.455 1.00 0.00 ATOM 195 CD PRO 35 1.303 -9.795 -5.723 1.00 0.00 ATOM 196 O PRO 35 0.058 -14.295 -5.503 1.00 0.00 ATOM 197 C PRO 35 -0.001 -13.083 -5.574 1.00 0.00 ATOM 198 N ASN 36 -1.122 -12.417 -5.703 1.00 0.00 ATOM 199 CA ASN 36 -2.427 -13.136 -5.784 1.00 0.00 ATOM 200 CB ASN 36 -3.354 -12.692 -4.651 1.00 0.00 ATOM 201 CG ASN 36 -2.791 -13.007 -3.278 1.00 0.00 ATOM 202 ND2 ASN 36 -2.450 -11.966 -2.527 1.00 0.00 ATOM 203 OD1 ASN 36 -2.664 -14.173 -2.902 1.00 0.00 ATOM 204 O ASN 36 -3.522 -11.718 -7.387 1.00 0.00 ATOM 205 C ASN 36 -3.101 -12.829 -7.127 1.00 0.00 ATOM 206 N ILE 37 -3.281 -13.860 -7.906 1.00 0.00 ATOM 207 CA ILE 37 -3.884 -13.718 -9.271 1.00 0.00 ATOM 208 CB ILE 37 -3.901 -15.062 -10.021 1.00 0.00 ATOM 209 CG1 ILE 37 -4.793 -16.070 -9.294 1.00 0.00 ATOM 210 CG2 ILE 37 -2.497 -15.638 -10.113 1.00 0.00 ATOM 211 CD1 ILE 37 -5.026 -17.349 -10.067 1.00 0.00 ATOM 212 O ILE 37 -5.944 -13.087 -10.310 1.00 0.00 ATOM 213 C ILE 37 -5.338 -13.218 -9.262 1.00 0.00 ATOM 214 N SER 38 -5.856 -12.906 -8.101 1.00 0.00 ATOM 215 CA SER 38 -7.265 -12.402 -7.999 1.00 0.00 ATOM 216 CB SER 38 -8.069 -13.255 -7.014 1.00 0.00 ATOM 217 OG SER 38 -7.511 -13.195 -5.713 1.00 0.00 ATOM 218 O SER 38 -8.285 -10.362 -7.220 1.00 0.00 ATOM 219 C SER 38 -7.243 -10.951 -7.505 1.00 0.00 ATOM 220 N PHE 39 -6.061 -10.396 -7.425 1.00 0.00 ATOM 221 CA PHE 39 -5.928 -9.011 -6.907 1.00 0.00 ATOM 222 CB PHE 39 -4.842 -8.943 -5.831 1.00 0.00 ATOM 223 CG PHE 39 -4.623 -7.565 -5.279 1.00 0.00 ATOM 224 CD1 PHE 39 -5.508 -7.020 -4.366 1.00 0.00 ATOM 225 CD2 PHE 39 -3.530 -6.811 -5.671 1.00 0.00 ATOM 226 CE1 PHE 39 -5.307 -5.751 -3.856 1.00 0.00 ATOM 227 CE2 PHE 39 -3.328 -5.542 -5.162 1.00 0.00 ATOM 228 CZ PHE 39 -4.210 -5.012 -4.258 1.00 0.00 ATOM 229 O PHE 39 -4.632 -8.210 -8.769 1.00 0.00 ATOM 230 C PHE 39 -5.551 -7.998 -8.001 1.00 0.00 ATOM 231 N LYS 40 -6.299 -6.920 -8.062 1.00 0.00 ATOM 232 CA LYS 40 -6.020 -5.837 -9.056 1.00 0.00 ATOM 233 CB LYS 40 -7.113 -5.797 -10.126 1.00 0.00 ATOM 234 CG LYS 40 -7.167 -7.036 -11.006 1.00 0.00 ATOM 235 CD LYS 40 -8.241 -6.909 -12.072 1.00 0.00 ATOM 236 CE LYS 40 -8.315 -8.159 -12.934 1.00 0.00 ATOM 237 NZ LYS 40 -9.372 -8.053 -13.978 1.00 0.00 ATOM 238 O LYS 40 -6.671 -4.415 -7.268 1.00 0.00 ATOM 239 C LYS 40 -5.989 -4.523 -8.276 1.00 0.00 ATOM 240 N TYR 41 -5.238 -3.545 -8.717 1.00 0.00 ATOM 241 CA TYR 41 -5.223 -2.261 -7.952 1.00 0.00 ATOM 242 CB TYR 41 -3.911 -2.111 -7.181 1.00 0.00 ATOM 243 CG TYR 41 -2.692 -1.973 -8.065 1.00 0.00 ATOM 244 CD1 TYR 41 -2.218 -0.720 -8.432 1.00 0.00 ATOM 245 CD2 TYR 41 -2.022 -3.095 -8.532 1.00 0.00 ATOM 246 CE1 TYR 41 -1.105 -0.584 -9.240 1.00 0.00 ATOM 247 CE2 TYR 41 -0.907 -2.980 -9.341 1.00 0.00 ATOM 248 CZ TYR 41 -0.452 -1.709 -9.693 1.00 0.00 ATOM 249 OH TYR 41 0.657 -1.577 -10.499 1.00 0.00 ATOM 250 O TYR 41 -5.135 -1.184 -10.083 1.00 0.00 ATOM 251 C TYR 41 -5.364 -1.063 -8.896 1.00 0.00 ATOM 252 N THR 42 -5.765 0.050 -8.346 1.00 0.00 ATOM 253 CA THR 42 -5.930 1.286 -9.166 1.00 0.00 ATOM 254 CB THR 42 -7.416 1.606 -9.411 1.00 0.00 ATOM 255 CG2 THR 42 -7.558 2.862 -10.258 1.00 0.00 ATOM 256 OG1 THR 42 -8.036 0.512 -10.096 1.00 0.00 ATOM 257 O THR 42 -5.534 2.666 -7.273 1.00 0.00 ATOM 258 C THR 42 -5.303 2.480 -8.456 1.00 0.00 ATOM 259 N TYR 43 -4.572 3.281 -9.189 1.00 0.00 ATOM 260 CA TYR 43 -3.960 4.491 -8.569 1.00 0.00 ATOM 261 CB TYR 43 -2.479 4.592 -8.941 1.00 0.00 ATOM 262 CG TYR 43 -1.757 5.741 -8.272 1.00 0.00 ATOM 263 CD1 TYR 43 -1.317 5.636 -6.959 1.00 0.00 ATOM 264 CD2 TYR 43 -1.517 6.925 -8.957 1.00 0.00 ATOM 265 CE1 TYR 43 -0.656 6.681 -6.340 1.00 0.00 ATOM 266 CE2 TYR 43 -0.860 7.980 -8.354 1.00 0.00 ATOM 267 CZ TYR 43 -0.428 7.849 -7.035 1.00 0.00 ATOM 268 OH TYR 43 0.229 8.890 -6.421 1.00 0.00 ATOM 269 O TYR 43 -4.668 5.964 -10.300 1.00 0.00 ATOM 270 C TYR 43 -4.733 5.678 -9.117 1.00 0.00 ATOM 271 N ILE 44 -5.496 6.286 -8.263 1.00 0.00 ATOM 272 CA ILE 44 -6.292 7.455 -8.693 1.00 0.00 ATOM 273 CB ILE 44 -7.796 7.240 -8.436 1.00 0.00 ATOM 274 CG1 ILE 44 -8.306 6.036 -9.230 1.00 0.00 ATOM 275 CG2 ILE 44 -8.589 8.467 -8.857 1.00 0.00 ATOM 276 CD1 ILE 44 -9.702 5.600 -8.848 1.00 0.00 ATOM 277 O ILE 44 -5.511 8.509 -6.691 1.00 0.00 ATOM 278 C ILE 44 -5.787 8.643 -7.881 1.00 0.00 ATOM 279 N ASP 45 -5.707 9.772 -8.511 1.00 0.00 ATOM 280 CA ASP 45 -5.188 10.963 -7.794 1.00 0.00 ATOM 281 CB ASP 45 -4.093 11.646 -8.613 1.00 0.00 ATOM 282 CG ASP 45 -2.863 10.776 -8.784 1.00 0.00 ATOM 283 OD1 ASP 45 -2.390 10.214 -7.775 1.00 0.00 ATOM 284 OD2 ASP 45 -2.374 10.656 -9.928 1.00 0.00 ATOM 285 O ASP 45 -7.247 12.067 -8.301 1.00 0.00 ATOM 286 C ASP 45 -6.294 11.967 -7.550 1.00 0.00 ATOM 287 N ILE 46 -6.103 12.758 -6.545 1.00 0.00 ATOM 288 CA ILE 46 -7.153 13.754 -6.236 1.00 0.00 ATOM 289 CB ILE 46 -7.103 14.186 -4.758 1.00 0.00 ATOM 290 CG1 ILE 46 -7.479 13.014 -3.848 1.00 0.00 ATOM 291 CG2 ILE 46 -8.078 15.325 -4.503 1.00 0.00 ATOM 292 CD1 ILE 46 -7.219 13.274 -2.380 1.00 0.00 ATOM 293 O ILE 46 -8.010 15.609 -7.446 1.00 0.00 ATOM 294 C ILE 46 -7.016 15.022 -7.071 1.00 0.00 ATOM 298 N ASP 49 -5.818 15.429 -7.369 1.00 0.00 ATOM 299 CA ASP 49 -5.699 16.672 -8.184 1.00 0.00 ATOM 300 CB ASP 49 -4.515 17.514 -7.707 1.00 0.00 ATOM 301 CG ASP 49 -4.695 18.022 -6.289 1.00 0.00 ATOM 302 OD1 ASP 49 -5.769 18.587 -5.992 1.00 0.00 ATOM 303 OD2 ASP 49 -3.762 17.855 -5.476 1.00 0.00 ATOM 304 O ASP 49 -6.247 16.690 -10.491 1.00 0.00 ATOM 305 C ASP 49 -5.489 16.289 -9.634 1.00 0.00 ATOM 306 N ASN 50 -4.435 15.537 -9.871 1.00 0.00 ATOM 307 CA ASN 50 -4.097 15.109 -11.262 1.00 0.00 ATOM 308 CB ASN 50 -3.194 13.874 -11.238 1.00 0.00 ATOM 309 CG ASN 50 -2.770 13.436 -12.627 1.00 0.00 ATOM 310 ND2 ASN 50 -1.874 14.201 -13.239 1.00 0.00 ATOM 311 OD1 ASN 50 -3.244 12.422 -13.140 1.00 0.00 ATOM 312 O ASN 50 -5.444 15.136 -13.201 1.00 0.00 ATOM 313 C ASN 50 -5.349 14.762 -12.051 1.00 0.00 ATOM 314 N ASP 51 -6.301 14.109 -11.424 1.00 0.00 ATOM 315 CA ASP 51 -7.532 13.753 -12.190 1.00 0.00 ATOM 316 CB ASP 51 -7.986 12.334 -11.844 1.00 0.00 ATOM 317 CG ASP 51 -6.959 11.285 -12.225 1.00 0.00 ATOM 318 OD1 ASP 51 -6.591 11.219 -13.417 1.00 0.00 ATOM 319 OD2 ASP 51 -6.524 10.529 -11.331 1.00 0.00 ATOM 320 O ASP 51 -9.457 15.030 -12.730 1.00 0.00 ATOM 321 C ASP 51 -8.674 14.715 -11.861 1.00 0.00 ATOM 322 N ASN 52 -8.775 15.148 -10.632 1.00 0.00 ATOM 323 CA ASN 52 -9.873 16.119 -10.305 1.00 0.00 ATOM 324 CB ASN 52 -10.550 16.613 -11.586 1.00 0.00 ATOM 325 CG ASN 52 -11.508 17.760 -11.332 1.00 0.00 ATOM 326 ND2 ASN 52 -12.457 17.949 -12.241 1.00 0.00 ATOM 327 OD1 ASN 52 -11.392 18.469 -10.331 1.00 0.00 ATOM 328 O ASN 52 -12.069 15.303 -9.871 1.00 0.00 ATOM 329 C ASN 52 -10.963 15.517 -9.425 1.00 0.00 ATOM 330 N LEU 53 -10.633 15.255 -8.202 1.00 0.00 ATOM 331 CA LEU 53 -11.635 14.690 -7.255 1.00 0.00 ATOM 332 CB LEU 53 -11.116 13.391 -6.637 1.00 0.00 ATOM 333 CG LEU 53 -10.777 12.264 -7.615 1.00 0.00 ATOM 334 CD1 LEU 53 -10.154 11.085 -6.881 1.00 0.00 ATOM 335 CD2 LEU 53 -12.028 11.773 -8.326 1.00 0.00 ATOM 336 O LEU 53 -10.966 16.572 -5.966 1.00 0.00 ATOM 337 C LEU 53 -11.848 15.753 -6.176 1.00 0.00 ATOM 338 N THR 54 -12.971 15.724 -5.496 1.00 0.00 ATOM 339 CA THR 54 -13.197 16.756 -4.436 1.00 0.00 ATOM 340 CB THR 54 -14.596 17.389 -4.553 1.00 0.00 ATOM 341 CG2 THR 54 -14.802 18.430 -3.462 1.00 0.00 ATOM 342 OG1 THR 54 -14.731 18.024 -5.831 1.00 0.00 ATOM 343 O THR 54 -13.620 15.056 -2.799 1.00 0.00 ATOM 344 C THR 54 -13.080 16.129 -3.049 1.00 0.00 ATOM 345 N ASP 55 -12.417 16.824 -2.161 1.00 0.00 ATOM 346 CA ASP 55 -12.270 16.296 -0.778 1.00 0.00 ATOM 347 CB ASP 55 -11.569 17.321 0.118 1.00 0.00 ATOM 348 CG ASP 55 -10.089 17.445 -0.188 1.00 0.00 ATOM 349 OD1 ASP 55 -9.558 16.582 -0.920 1.00 0.00 ATOM 350 OD2 ASP 55 -9.459 18.403 0.306 1.00 0.00 ATOM 351 O ASP 55 -13.850 15.105 0.519 1.00 0.00 ATOM 352 C ASP 55 -13.665 16.008 -0.240 1.00 0.00 ATOM 353 N HIS 56 -14.613 16.780 -0.680 1.00 0.00 ATOM 354 CA HIS 56 -16.024 16.571 -0.241 1.00 0.00 ATOM 355 CB HIS 56 -16.949 17.593 -0.907 1.00 0.00 ATOM 356 CG HIS 56 -18.398 17.398 -0.581 1.00 0.00 ATOM 357 CD2 HIS 56 -19.555 16.863 -1.282 1.00 0.00 ATOM 358 ND1 HIS 56 -18.943 17.757 0.632 1.00 0.00 ATOM 359 CE1 HIS 56 -20.255 17.462 0.627 1.00 0.00 ATOM 360 NE2 HIS 56 -20.629 16.925 -0.518 1.00 0.00 ATOM 361 O HIS 56 -16.729 14.315 0.211 1.00 0.00 ATOM 362 C HIS 56 -16.475 15.147 -0.639 1.00 0.00 ATOM 363 N ASP 57 -16.543 14.896 -1.928 1.00 0.00 ATOM 364 CA ASP 57 -16.959 13.542 -2.435 1.00 0.00 ATOM 365 CB ASP 57 -16.675 13.420 -3.933 1.00 0.00 ATOM 366 CG ASP 57 -17.636 14.238 -4.776 1.00 0.00 ATOM 367 OD1 ASP 57 -18.653 14.709 -4.227 1.00 0.00 ATOM 368 OD2 ASP 57 -17.370 14.405 -5.985 1.00 0.00 ATOM 369 O ASP 57 -16.760 11.426 -1.295 1.00 0.00 ATOM 370 C ASP 57 -16.199 12.426 -1.717 1.00 0.00 ATOM 371 N LEU 58 -14.918 12.590 -1.670 1.00 0.00 ATOM 372 CA LEU 58 -14.071 11.575 -0.999 1.00 0.00 ATOM 373 CB LEU 58 -12.593 11.955 -1.106 1.00 0.00 ATOM 374 CG LEU 58 -11.964 11.851 -2.496 1.00 0.00 ATOM 375 CD1 LEU 58 -10.560 12.435 -2.499 1.00 0.00 ATOM 376 CD2 LEU 58 -11.876 10.399 -2.940 1.00 0.00 ATOM 377 O LEU 58 -14.766 10.438 0.967 1.00 0.00 ATOM 378 C LEU 58 -14.457 11.490 0.472 1.00 0.00 ATOM 379 N GLN 59 -14.432 12.607 1.130 1.00 0.00 ATOM 380 CA GLN 59 -14.809 12.673 2.570 1.00 0.00 ATOM 381 CB GLN 59 -15.064 14.122 2.989 1.00 0.00 ATOM 382 CG GLN 59 -15.453 14.286 4.450 1.00 0.00 ATOM 383 CD GLN 59 -15.644 15.738 4.843 1.00 0.00 ATOM 384 OE1 GLN 59 -15.656 16.626 3.991 1.00 0.00 ATOM 385 NE2 GLN 59 -15.797 15.983 6.140 1.00 0.00 ATOM 386 O GLN 59 -16.197 11.051 3.676 1.00 0.00 ATOM 387 C GLN 59 -16.082 11.850 2.757 1.00 0.00 ATOM 391 N GLU 62 -16.995 12.082 1.859 1.00 0.00 ATOM 392 CA GLU 62 -18.287 11.354 1.865 1.00 0.00 ATOM 393 CB GLU 62 -19.173 11.823 0.708 1.00 0.00 ATOM 394 CG GLU 62 -20.534 11.151 0.657 1.00 0.00 ATOM 395 CD GLU 62 -21.362 11.601 -0.531 1.00 0.00 ATOM 396 OE1 GLU 62 -20.875 12.453 -1.305 1.00 0.00 ATOM 397 OE2 GLU 62 -22.497 11.104 -0.687 1.00 0.00 ATOM 398 O GLU 62 -18.439 9.069 2.575 1.00 0.00 ATOM 399 C GLU 62 -18.066 9.838 1.718 1.00 0.00 ATOM 400 N ARG 63 -17.442 9.453 0.641 1.00 0.00 ATOM 401 CA ARG 63 -17.211 7.993 0.375 1.00 0.00 ATOM 402 CB ARG 63 -16.678 7.785 -1.043 1.00 0.00 ATOM 403 CG ARG 63 -17.700 8.052 -2.136 1.00 0.00 ATOM 404 CD ARG 63 -17.091 7.875 -3.517 1.00 0.00 ATOM 405 NE ARG 63 -18.045 8.187 -4.579 1.00 0.00 ATOM 406 CZ ARG 63 -17.718 8.322 -5.861 1.00 0.00 ATOM 407 NH1 ARG 63 -18.653 8.607 -6.757 1.00 0.00 ATOM 408 NH2 ARG 63 -16.456 8.174 -6.242 1.00 0.00 ATOM 409 O ARG 63 -16.176 6.103 1.364 1.00 0.00 ATOM 410 C ARG 63 -16.208 7.316 1.304 1.00 0.00 ATOM 411 N ILE 64 -15.404 8.077 1.970 1.00 0.00 ATOM 412 CA ILE 64 -14.389 7.467 2.876 1.00 0.00 ATOM 413 CB ILE 64 -13.123 8.338 2.972 1.00 0.00 ATOM 414 CG1 ILE 64 -12.419 8.405 1.615 1.00 0.00 ATOM 415 CG2 ILE 64 -12.153 7.757 3.988 1.00 0.00 ATOM 416 CD1 ILE 64 -11.310 9.433 1.552 1.00 0.00 ATOM 417 O ILE 64 -14.657 6.325 4.957 1.00 0.00 ATOM 418 C ILE 64 -14.942 7.302 4.289 1.00 0.00 ATOM 419 N GLU 65 -15.705 8.260 4.728 1.00 0.00 ATOM 420 CA GLU 65 -16.276 8.168 6.105 1.00 0.00 ATOM 421 CB GLU 65 -15.971 6.801 6.722 1.00 0.00 ATOM 422 CG GLU 65 -16.671 5.641 6.035 1.00 0.00 ATOM 423 CD GLU 65 -16.289 4.298 6.626 1.00 0.00 ATOM 424 OE1 GLU 65 -15.447 4.272 7.547 1.00 0.00 ATOM 425 OE2 GLU 65 -16.834 3.271 6.168 1.00 0.00 ATOM 426 O GLU 65 -15.057 8.985 7.986 1.00 0.00 ATOM 427 C GLU 65 -15.649 9.260 6.955 1.00 0.00 ATOM 428 N GLN 66 -15.826 10.481 6.489 1.00 0.00 ATOM 429 CA GLN 66 -15.264 11.692 7.178 1.00 0.00 ATOM 430 CB GLN 66 -16.186 12.137 8.315 1.00 0.00 ATOM 431 CG GLN 66 -17.545 12.635 7.853 1.00 0.00 ATOM 432 CD GLN 66 -17.467 13.973 7.145 1.00 0.00 ATOM 433 OE1 GLN 66 -16.888 14.927 7.663 1.00 0.00 ATOM 434 NE2 GLN 66 -18.051 14.046 5.955 1.00 0.00 ATOM 435 O GLN 66 -13.723 11.232 8.978 1.00 0.00 ATOM 436 C GLN 66 -13.871 11.408 7.782 1.00 0.00 ATOM 437 N ASP 67 -12.863 11.366 6.917 1.00 0.00 ATOM 438 CA ASP 67 -11.436 11.353 7.339 1.00 0.00 ATOM 439 CB ASP 67 -10.585 10.584 6.328 1.00 0.00 ATOM 440 CG ASP 67 -10.598 11.219 4.951 1.00 0.00 ATOM 441 OD1 ASP 67 -11.409 12.144 4.732 1.00 0.00 ATOM 442 OD2 ASP 67 -9.798 10.793 4.092 1.00 0.00 ATOM 443 O ASP 67 -9.716 13.043 7.170 1.00 0.00 ATOM 444 C ASP 67 -10.877 12.784 7.446 1.00 0.00 ATOM 445 N GLU 68 -11.754 13.660 7.842 1.00 0.00 ATOM 446 CA GLU 68 -11.424 15.108 8.035 1.00 0.00 ATOM 447 CB GLU 68 -10.904 15.354 9.453 1.00 0.00 ATOM 448 CG GLU 68 -11.950 15.159 10.540 1.00 0.00 ATOM 449 CD GLU 68 -11.386 15.362 11.932 1.00 0.00 ATOM 450 OE1 GLU 68 -10.168 15.615 12.050 1.00 0.00 ATOM 451 OE2 GLU 68 -12.163 15.270 12.907 1.00 0.00 ATOM 452 O GLU 68 -10.621 15.890 5.905 1.00 0.00 ATOM 453 C GLU 68 -10.338 15.637 7.065 1.00 0.00 ATOM 454 N LEU 69 -9.126 15.778 7.549 1.00 0.00 ATOM 455 CA LEU 69 -8.021 16.314 6.693 1.00 0.00 ATOM 456 CB LEU 69 -7.533 17.662 7.230 1.00 0.00 ATOM 457 CG LEU 69 -8.547 18.807 7.208 1.00 0.00 ATOM 458 CD1 LEU 69 -8.017 20.008 7.977 1.00 0.00 ATOM 459 CD2 LEU 69 -8.833 19.245 5.781 1.00 0.00 ATOM 460 O LEU 69 -5.701 15.738 6.832 1.00 0.00 ATOM 461 C LEU 69 -6.840 15.337 6.679 1.00 0.00 ATOM 462 N PHE 70 -7.124 14.073 6.495 1.00 0.00 ATOM 463 CA PHE 70 -6.005 13.074 6.489 1.00 0.00 ATOM 464 CB PHE 70 -6.212 12.032 7.589 1.00 0.00 ATOM 465 CG PHE 70 -6.164 12.600 8.980 1.00 0.00 ATOM 466 CD1 PHE 70 -7.318 13.042 9.602 1.00 0.00 ATOM 467 CD2 PHE 70 -4.964 12.692 9.664 1.00 0.00 ATOM 468 CE1 PHE 70 -7.273 13.566 10.880 1.00 0.00 ATOM 469 CE2 PHE 70 -4.920 13.215 10.942 1.00 0.00 ATOM 470 CZ PHE 70 -6.068 13.651 11.551 1.00 0.00 ATOM 471 O PHE 70 -6.796 11.668 4.701 1.00 0.00 ATOM 472 C PHE 70 -5.860 12.290 5.167 1.00 0.00 ATOM 473 N TYR 71 -4.676 12.350 4.594 1.00 0.00 ATOM 474 CA TYR 71 -4.382 11.610 3.318 1.00 0.00 ATOM 475 CB TYR 71 -4.290 12.582 2.141 1.00 0.00 ATOM 476 CG TYR 71 -3.137 13.556 2.240 1.00 0.00 ATOM 477 CD1 TYR 71 -1.916 13.274 1.642 1.00 0.00 ATOM 478 CD2 TYR 71 -3.275 14.754 2.929 1.00 0.00 ATOM 479 CE1 TYR 71 -0.857 14.158 1.725 1.00 0.00 ATOM 480 CE2 TYR 71 -2.227 15.649 3.023 1.00 0.00 ATOM 481 CZ TYR 71 -1.011 15.341 2.415 1.00 0.00 ATOM 482 OH TYR 71 0.042 16.223 2.501 1.00 0.00 ATOM 483 O TYR 71 -2.318 11.205 4.441 1.00 0.00 ATOM 484 C TYR 71 -3.036 10.886 3.511 1.00 0.00 ATOM 485 N PRO 72 -2.692 9.947 2.643 1.00 0.00 ATOM 486 CA PRO 72 -3.560 9.403 1.561 1.00 0.00 ATOM 487 CB PRO 72 -2.575 8.763 0.581 1.00 0.00 ATOM 488 CG PRO 72 -1.446 8.296 1.438 1.00 0.00 ATOM 489 CD PRO 72 -1.279 9.335 2.511 1.00 0.00 ATOM 490 O PRO 72 -4.439 7.980 3.264 1.00 0.00 ATOM 491 C PRO 72 -4.548 8.375 2.116 1.00 0.00 ATOM 492 N LEU 73 -5.490 7.963 1.297 1.00 0.00 ATOM 493 CA LEU 73 -6.494 6.955 1.763 1.00 0.00 ATOM 494 CB LEU 73 -7.880 7.594 1.880 1.00 0.00 ATOM 495 CG LEU 73 -8.015 8.742 2.882 1.00 0.00 ATOM 496 CD1 LEU 73 -9.384 9.395 2.770 1.00 0.00 ATOM 497 CD2 LEU 73 -7.846 8.234 4.306 1.00 0.00 ATOM 498 O LEU 73 -6.381 5.943 -0.410 1.00 0.00 ATOM 499 C LEU 73 -6.592 5.782 0.786 1.00 0.00 ATOM 500 N ILE 74 -6.926 4.639 1.327 1.00 0.00 ATOM 501 CA ILE 74 -7.057 3.409 0.485 1.00 0.00 ATOM 502 CB ILE 74 -6.089 2.303 0.946 1.00 0.00 ATOM 503 CG1 ILE 74 -6.215 1.074 0.044 1.00 0.00 ATOM 504 CG2 ILE 74 -6.399 1.886 2.376 1.00 0.00 ATOM 505 CD1 ILE 74 -5.103 0.065 0.228 1.00 0.00 ATOM 506 O ILE 74 -9.084 2.833 1.632 1.00 0.00 ATOM 507 C ILE 74 -8.477 2.858 0.569 1.00 0.00 ATOM 508 N THR 75 -8.946 2.390 -0.551 1.00 0.00 ATOM 509 CA THR 75 -10.313 1.809 -0.638 1.00 0.00 ATOM 510 CB THR 75 -11.195 2.588 -1.631 1.00 0.00 ATOM 511 CG2 THR 75 -12.604 2.014 -1.656 1.00 0.00 ATOM 512 OG1 THR 75 -11.263 3.964 -1.238 1.00 0.00 ATOM 513 O THR 75 -9.283 0.012 -1.813 1.00 0.00 ATOM 514 C THR 75 -10.213 0.365 -1.107 1.00 0.00 ATOM 515 N MET 76 -11.192 -0.410 -0.739 1.00 0.00 ATOM 516 CA MET 76 -11.253 -1.839 -1.138 1.00 0.00 ATOM 517 CB MET 76 -11.014 -2.744 0.073 1.00 0.00 ATOM 518 CG MET 76 -11.081 -4.230 -0.240 1.00 0.00 ATOM 519 SD MET 76 -9.716 -4.784 -1.280 1.00 0.00 ATOM 520 CE MET 76 -8.433 -5.026 -0.054 1.00 0.00 ATOM 521 O MET 76 -13.609 -2.229 -0.961 1.00 0.00 ATOM 522 C MET 76 -12.648 -2.084 -1.714 1.00 0.00 ATOM 523 N ASN 77 -12.723 -2.099 -3.023 1.00 0.00 ATOM 524 CA ASN 77 -14.018 -2.321 -3.732 1.00 0.00 ATOM 525 CB ASN 77 -14.547 -3.729 -3.453 1.00 0.00 ATOM 526 CG ASN 77 -15.734 -4.089 -4.324 1.00 0.00 ATOM 527 ND2 ASN 77 -16.539 -5.038 -3.862 1.00 0.00 ATOM 528 OD1 ASN 77 -15.923 -3.520 -5.400 1.00 0.00 ATOM 529 O ASN 77 -15.380 -0.353 -3.971 1.00 0.00 ATOM 530 C ASN 77 -15.105 -1.333 -3.300 1.00 0.00 ATOM 531 N ASP 78 -15.679 -1.624 -2.175 1.00 0.00 ATOM 532 CA ASP 78 -16.775 -0.781 -1.610 1.00 0.00 ATOM 533 CB ASP 78 -18.057 -1.602 -1.460 1.00 0.00 ATOM 534 CG ASP 78 -18.523 -2.200 -2.774 1.00 0.00 ATOM 535 OD1 ASP 78 -18.764 -1.429 -3.725 1.00 0.00 ATOM 536 OD2 ASP 78 -18.648 -3.440 -2.851 1.00 0.00 ATOM 537 O ASP 78 -16.945 0.826 0.146 1.00 0.00 ATOM 538 C ASP 78 -16.430 -0.214 -0.222 1.00 0.00 ATOM 539 N GLU 79 -15.554 -0.855 0.511 1.00 0.00 ATOM 540 CA GLU 79 -15.238 -0.354 1.878 1.00 0.00 ATOM 541 CB GLU 79 -14.968 -1.522 2.828 1.00 0.00 ATOM 542 CG GLU 79 -16.169 -2.429 3.054 1.00 0.00 ATOM 543 CD GLU 79 -15.860 -3.583 3.988 1.00 0.00 ATOM 544 OE1 GLU 79 -14.700 -3.685 4.443 1.00 0.00 ATOM 545 OE2 GLU 79 -16.777 -4.385 4.265 1.00 0.00 ATOM 546 O GLU 79 -13.149 0.456 1.011 1.00 0.00 ATOM 547 C GLU 79 -13.994 0.549 1.879 1.00 0.00 ATOM 548 N TYR 80 -13.930 1.413 2.862 1.00 0.00 ATOM 549 CA TYR 80 -12.760 2.332 2.997 1.00 0.00 ATOM 550 CB TYR 80 -13.226 3.742 3.366 1.00 0.00 ATOM 551 CG TYR 80 -12.096 4.721 3.592 1.00 0.00 ATOM 552 CD1 TYR 80 -11.441 5.311 2.518 1.00 0.00 ATOM 553 CD2 TYR 80 -11.689 5.054 4.878 1.00 0.00 ATOM 554 CE1 TYR 80 -10.407 6.207 2.715 1.00 0.00 ATOM 555 CE2 TYR 80 -10.658 5.948 5.093 1.00 0.00 ATOM 556 CZ TYR 80 -10.017 6.525 3.998 1.00 0.00 ATOM 557 OH TYR 80 -8.989 7.417 4.196 1.00 0.00 ATOM 558 O TYR 80 -12.447 1.252 5.085 1.00 0.00 ATOM 559 C TYR 80 -11.901 1.732 4.106 1.00 0.00 ATOM 560 N VAL 81 -10.609 1.753 3.954 1.00 0.00 ATOM 561 CA VAL 81 -9.765 1.133 5.022 1.00 0.00 ATOM 562 CB VAL 81 -8.630 0.281 4.421 1.00 0.00 ATOM 563 CG1 VAL 81 -7.710 -0.230 5.518 1.00 0.00 ATOM 564 CG2 VAL 81 -9.200 -0.914 3.673 1.00 0.00 ATOM 565 O VAL 81 -9.085 2.061 7.097 1.00 0.00 ATOM 566 C VAL 81 -9.129 2.201 5.895 1.00 0.00 ATOM 567 N ALA 82 -8.654 3.235 5.277 1.00 0.00 ATOM 568 CA ALA 82 -7.998 4.325 6.056 1.00 0.00 ATOM 569 CB ALA 82 -7.677 3.850 7.464 1.00 0.00 ATOM 570 O ALA 82 -6.706 4.941 4.158 1.00 0.00 ATOM 571 C ALA 82 -6.706 4.736 5.364 1.00 0.00 ATOM 572 N ASP 83 -5.630 4.786 6.109 1.00 0.00 ATOM 573 CA ASP 83 -4.333 5.205 5.505 1.00 0.00 ATOM 574 CB ASP 83 -3.598 6.172 6.435 1.00 0.00 ATOM 575 CG ASP 83 -3.178 5.521 7.738 1.00 0.00 ATOM 576 OD1 ASP 83 -3.271 4.280 7.839 1.00 0.00 ATOM 577 OD2 ASP 83 -2.757 6.253 8.660 1.00 0.00 ATOM 578 O ASP 83 -3.813 2.868 5.552 1.00 0.00 ATOM 579 C ASP 83 -3.441 3.993 5.266 1.00 0.00 ATOM 583 N THR 88 -2.282 4.241 4.711 1.00 0.00 ATOM 584 CA THR 88 -1.345 3.107 4.434 1.00 0.00 ATOM 585 CB THR 88 0.077 3.612 4.126 1.00 0.00 ATOM 586 CG2 THR 88 1.016 2.442 3.874 1.00 0.00 ATOM 587 OG1 THR 88 0.049 4.443 2.957 1.00 0.00 ATOM 588 O THR 88 -1.104 0.966 5.461 1.00 0.00 ATOM 589 C THR 88 -1.244 2.156 5.638 1.00 0.00 ATOM 590 N LYS 89 -1.292 2.691 6.829 1.00 0.00 ATOM 591 CA LYS 89 -1.213 1.816 8.034 1.00 0.00 ATOM 592 CB LYS 89 -1.316 2.653 9.311 1.00 0.00 ATOM 593 CG LYS 89 -1.242 1.839 10.592 1.00 0.00 ATOM 594 CD LYS 89 -1.314 2.733 11.819 1.00 0.00 ATOM 595 CE LYS 89 -1.256 1.919 13.102 1.00 0.00 ATOM 596 NZ LYS 89 -1.357 2.780 14.312 1.00 0.00 ATOM 597 O LYS 89 -2.153 -0.392 7.918 1.00 0.00 ATOM 598 C LYS 89 -2.362 0.807 8.006 1.00 0.00 ATOM 599 N GLN 90 -3.549 1.330 8.045 1.00 0.00 ATOM 600 CA GLN 90 -4.756 0.462 8.022 1.00 0.00 ATOM 601 CB GLN 90 -6.024 1.312 7.907 1.00 0.00 ATOM 602 CG GLN 90 -6.327 2.142 9.143 1.00 0.00 ATOM 603 CD GLN 90 -6.618 1.287 10.363 1.00 0.00 ATOM 604 OE1 GLN 90 -7.403 0.343 10.298 1.00 0.00 ATOM 605 NE2 GLN 90 -5.982 1.620 11.481 1.00 0.00 ATOM 606 O GLN 90 -5.031 -1.627 6.906 1.00 0.00 ATOM 607 C GLN 90 -4.673 -0.478 6.821 1.00 0.00 ATOM 608 N ILE 91 -4.212 0.043 5.719 1.00 0.00 ATOM 609 CA ILE 91 -4.080 -0.818 4.506 1.00 0.00 ATOM 610 CB ILE 91 -3.540 -0.021 3.304 1.00 0.00 ATOM 611 CG1 ILE 91 -4.561 1.027 2.857 1.00 0.00 ATOM 612 CG2 ILE 91 -3.257 -0.950 2.134 1.00 0.00 ATOM 613 CD1 ILE 91 -4.006 2.042 1.881 1.00 0.00 ATOM 614 O ILE 91 -3.467 -3.121 4.663 1.00 0.00 ATOM 615 C ILE 91 -3.108 -1.977 4.796 1.00 0.00 ATOM 616 N THR 92 -1.910 -1.657 5.200 1.00 0.00 ATOM 617 CA THR 92 -0.914 -2.732 5.502 1.00 0.00 ATOM 618 CB THR 92 0.378 -2.151 6.101 1.00 0.00 ATOM 619 CG2 THR 92 1.365 -3.264 6.420 1.00 0.00 ATOM 620 OG1 THR 92 0.981 -1.251 5.164 1.00 0.00 ATOM 621 O THR 92 -1.493 -4.918 6.283 1.00 0.00 ATOM 622 C THR 92 -1.503 -3.725 6.508 1.00 0.00 ATOM 623 N ARG 93 -2.017 -3.204 7.595 1.00 0.00 ATOM 624 CA ARG 93 -2.618 -4.093 8.632 1.00 0.00 ATOM 625 CB ARG 93 -3.171 -3.264 9.793 1.00 0.00 ATOM 626 CG ARG 93 -3.743 -4.094 10.931 1.00 0.00 ATOM 627 CD ARG 93 -4.356 -3.210 12.004 1.00 0.00 ATOM 628 NE ARG 93 -5.530 -2.491 11.516 1.00 0.00 ATOM 629 CZ ARG 93 -6.735 -3.036 11.372 1.00 0.00 ATOM 630 NH1 ARG 93 -7.744 -2.304 10.920 1.00 0.00 ATOM 631 NH2 ARG 93 -6.927 -4.312 11.681 1.00 0.00 ATOM 632 O ARG 93 -3.766 -6.115 8.100 1.00 0.00 ATOM 633 C ARG 93 -3.757 -4.901 8.013 1.00 0.00 ATOM 634 N PHE 94 -4.686 -4.212 7.401 1.00 0.00 ATOM 635 CA PHE 94 -5.836 -4.918 6.756 1.00 0.00 ATOM 636 CB PHE 94 -6.621 -3.957 5.862 1.00 0.00 ATOM 637 CG PHE 94 -7.769 -4.602 5.139 1.00 0.00 ATOM 638 CD1 PHE 94 -8.976 -4.820 5.780 1.00 0.00 ATOM 639 CD2 PHE 94 -7.641 -4.991 3.817 1.00 0.00 ATOM 640 CE1 PHE 94 -10.032 -5.415 5.113 1.00 0.00 ATOM 641 CE2 PHE 94 -8.697 -5.585 3.151 1.00 0.00 ATOM 642 CZ PHE 94 -9.888 -5.797 3.794 1.00 0.00 ATOM 643 O PHE 94 -5.695 -7.195 6.057 1.00 0.00 ATOM 644 C PHE 94 -5.287 -6.059 5.913 1.00 0.00 ATOM 645 N ILE 95 -4.368 -5.708 5.053 1.00 0.00 ATOM 646 CA ILE 95 -3.733 -6.722 4.179 1.00 0.00 ATOM 647 CB ILE 95 -2.533 -6.134 3.413 1.00 0.00 ATOM 648 CG1 ILE 95 -3.004 -5.072 2.416 1.00 0.00 ATOM 649 CG2 ILE 95 -1.805 -7.225 2.644 1.00 0.00 ATOM 650 CD1 ILE 95 -1.881 -4.247 1.828 1.00 0.00 ATOM 651 O ILE 95 -3.697 -8.983 4.875 1.00 0.00 ATOM 652 C ILE 95 -3.244 -7.879 5.030 1.00 0.00 ATOM 653 N ASP 96 -2.346 -7.585 5.930 1.00 0.00 ATOM 654 CA ASP 96 -1.770 -8.640 6.810 1.00 0.00 ATOM 655 CB ASP 96 -1.061 -8.010 8.009 1.00 0.00 ATOM 656 CG ASP 96 0.247 -7.343 7.628 1.00 0.00 ATOM 657 OD1 ASP 96 0.694 -7.530 6.478 1.00 0.00 ATOM 658 OD2 ASP 96 0.823 -6.635 8.480 1.00 0.00 ATOM 659 O ASP 96 -2.730 -10.795 7.189 1.00 0.00 ATOM 660 C ASP 96 -2.843 -9.600 7.364 1.00 0.00 ATOM 661 N GLN 97 -3.881 -9.078 7.955 1.00 0.00 ATOM 662 CA GLN 97 -4.923 -9.998 8.532 1.00 0.00 ATOM 663 CB GLN 97 -5.618 -9.339 9.725 1.00 0.00 ATOM 664 CG GLN 97 -4.686 -9.000 10.876 1.00 0.00 ATOM 665 CD GLN 97 -4.016 -10.225 11.465 1.00 0.00 ATOM 666 OE1 GLN 97 -4.670 -11.234 11.731 1.00 0.00 ATOM 667 NE2 GLN 97 -2.708 -10.143 11.669 1.00 0.00 ATOM 668 O GLN 97 -7.054 -10.890 7.945 1.00 0.00 ATOM 669 C GLN 97 -6.026 -10.387 7.538 1.00 0.00 ATOM 670 N LYS 98 -5.802 -10.180 6.274 1.00 0.00 ATOM 671 CA LYS 98 -6.845 -10.559 5.266 1.00 0.00 ATOM 672 CB LYS 98 -7.444 -9.309 4.617 1.00 0.00 ATOM 673 CG LYS 98 -8.106 -8.357 5.600 1.00 0.00 ATOM 674 CD LYS 98 -9.348 -8.979 6.218 1.00 0.00 ATOM 675 CE LYS 98 -10.046 -8.004 7.153 1.00 0.00 ATOM 676 NZ LYS 98 -11.249 -8.610 7.790 1.00 0.00 ATOM 677 O LYS 98 -6.800 -12.429 3.799 1.00 0.00 ATOM 678 C LYS 98 -6.235 -11.424 4.173 1.00 0.00 ATOM 679 N LEU 99 -5.081 -11.030 3.711 1.00 0.00 ATOM 680 CA LEU 99 -4.419 -11.796 2.613 1.00 0.00 ATOM 681 CB LEU 99 -3.835 -10.840 1.571 1.00 0.00 ATOM 682 CG LEU 99 -4.822 -9.891 0.892 1.00 0.00 ATOM 683 CD1 LEU 99 -4.100 -8.958 -0.068 1.00 0.00 ATOM 684 CD2 LEU 99 -5.865 -10.670 0.104 1.00 0.00 ATOM 685 O LEU 99 -2.247 -12.804 2.548 1.00 0.00 ATOM 686 C LEU 99 -3.289 -12.657 3.162 1.00 0.00 TER END