USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 304 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 TYR OH : rot 130:sc= 0.957 USER MOD Set 1.2: A 23 THR OG1 : rot -169:sc= 1.15 USER MOD Single : A 6 TYR OH : rot 95:sc= 0.219 USER MOD Single : A 7 THR OG1 : rot 65:sc= 0.729 USER MOD Single : A 8 SER OG : rot 6:sc= 1.1 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.164 K(o=-0.16,f=-2.3!) USER MOD Single : A 17 SER OG : rot 120:sc= -1.95! USER MOD Single : A 18 GLN : amide:sc=-0.00591 X(o=-0.0059,f=-0.00039) USER MOD Single : A 25 SER OG : rot 174:sc= -0.24! USER MOD Single : A 30 ASN : amide:sc= -1.52 K(o=-1.5,f=-3.3!) USER MOD Single : A 31 CYS SG : rot 133:sc= 0.426 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 CYS SG : rot -100:sc= -8.97! USER MOD Single : A 38 GLN : amide:sc= -0.0181 X(o=-0.018,f=-0.1) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -2.41! USER MOD Single : A 46 GLN : amide:sc= -0.0852 K(o=-0.085,f=-2.4!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 158:sc= -0.0839 (180deg=-0.439) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 6.798 -6.164 -5.394 1.00 0.00 N ATOM 14 CA ILE A 2 5.769 -5.901 -4.403 1.00 0.00 C ATOM 15 C ILE A 2 4.812 -7.094 -4.340 1.00 0.00 C ATOM 16 O ILE A 2 4.432 -7.534 -3.256 1.00 0.00 O ATOM 17 CB ILE A 2 5.074 -4.569 -4.692 1.00 0.00 C ATOM 18 CG1 ILE A 2 3.791 -4.784 -5.498 1.00 0.00 C ATOM 19 CG2 ILE A 2 6.027 -3.591 -5.381 1.00 0.00 C ATOM 20 CD1 ILE A 2 3.004 -3.479 -5.634 1.00 0.00 C ATOM 0 HA ILE A 2 6.212 -5.794 -3.413 1.00 0.00 H new ATOM 0 HB ILE A 2 4.786 -4.121 -3.741 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.039 -5.168 -6.487 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.172 -5.537 -5.010 1.00 0.00 H new ATOM 0 HG21 ILE A 2 5.508 -2.653 -5.575 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.885 -3.404 -4.736 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.368 -4.019 -6.324 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.097 -3.660 -6.211 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.737 -3.110 -4.644 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.617 -2.736 -6.144 1.00 0.00 H new ATOM 32 N GLU A 3 4.449 -7.582 -5.517 1.00 0.00 N ATOM 33 CA GLU A 3 3.543 -8.715 -5.610 1.00 0.00 C ATOM 34 C GLU A 3 4.062 -9.880 -4.764 1.00 0.00 C ATOM 35 O GLU A 3 3.286 -10.731 -4.331 1.00 0.00 O ATOM 36 CB GLU A 3 3.345 -9.141 -7.066 1.00 0.00 C ATOM 37 CG GLU A 3 4.691 -9.345 -7.766 1.00 0.00 C ATOM 38 CD GLU A 3 4.898 -10.814 -8.138 1.00 0.00 C ATOM 39 OE1 GLU A 3 3.962 -11.384 -8.740 1.00 0.00 O ATOM 40 OE2 GLU A 3 5.987 -11.334 -7.814 1.00 0.00 O ATOM 0 H GLU A 3 4.765 -7.214 -6.414 1.00 0.00 H new ATOM 0 HA GLU A 3 2.572 -8.412 -5.219 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.768 -10.065 -7.103 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.767 -8.383 -7.595 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.735 -8.729 -8.664 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.499 -9.014 -7.113 1.00 0.00 H new ATOM 47 N ASP A 4 5.370 -9.880 -4.553 1.00 0.00 N ATOM 48 CA ASP A 4 6.000 -10.926 -3.766 1.00 0.00 C ATOM 49 C ASP A 4 5.712 -10.687 -2.283 1.00 0.00 C ATOM 50 O ASP A 4 6.127 -11.472 -1.432 1.00 0.00 O ATOM 51 CB ASP A 4 7.518 -10.921 -3.959 1.00 0.00 C ATOM 52 CG ASP A 4 8.093 -12.185 -4.602 1.00 0.00 C ATOM 53 OD1 ASP A 4 7.487 -13.257 -4.386 1.00 0.00 O ATOM 54 OD2 ASP A 4 9.124 -12.051 -5.295 1.00 0.00 O ATOM 0 H ASP A 4 6.010 -9.173 -4.913 1.00 0.00 H new ATOM 0 HA ASP A 4 5.597 -11.884 -4.095 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.788 -10.063 -4.575 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.992 -10.778 -2.988 1.00 0.00 H new ATOM 59 N PHE A 5 5.002 -9.600 -2.019 1.00 0.00 N ATOM 60 CA PHE A 5 4.653 -9.248 -0.653 1.00 0.00 C ATOM 61 C PHE A 5 3.186 -8.824 -0.554 1.00 0.00 C ATOM 62 O PHE A 5 2.797 -8.136 0.389 1.00 0.00 O ATOM 63 CB PHE A 5 5.541 -8.067 -0.255 1.00 0.00 C ATOM 64 CG PHE A 5 6.915 -8.475 0.280 1.00 0.00 C ATOM 65 CD1 PHE A 5 7.069 -8.783 1.595 1.00 0.00 C ATOM 66 CD2 PHE A 5 7.983 -8.529 -0.561 1.00 0.00 C ATOM 67 CE1 PHE A 5 8.345 -9.161 2.091 1.00 0.00 C ATOM 68 CE2 PHE A 5 9.259 -8.907 -0.065 1.00 0.00 C ATOM 69 CZ PHE A 5 9.413 -9.215 1.250 1.00 0.00 C ATOM 0 H PHE A 5 4.659 -8.951 -2.728 1.00 0.00 H new ATOM 0 HA PHE A 5 4.800 -10.107 0.002 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.677 -7.420 -1.121 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.027 -7.479 0.505 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.221 -8.740 2.263 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.861 -8.284 -1.606 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.467 -9.406 3.136 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.107 -8.950 -0.733 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.383 -9.503 1.627 1.00 0.00 H new ATOM 79 N TYR A 6 2.412 -9.252 -1.540 1.00 0.00 N ATOM 80 CA TYR A 6 0.996 -8.926 -1.576 1.00 0.00 C ATOM 81 C TYR A 6 0.204 -9.813 -0.613 1.00 0.00 C ATOM 82 O TYR A 6 0.169 -11.032 -0.773 1.00 0.00 O ATOM 83 CB TYR A 6 0.534 -9.207 -3.007 1.00 0.00 C ATOM 84 CG TYR A 6 -0.895 -8.749 -3.301 1.00 0.00 C ATOM 85 CD1 TYR A 6 -1.475 -7.762 -2.531 1.00 0.00 C ATOM 86 CD2 TYR A 6 -1.605 -9.323 -4.336 1.00 0.00 C ATOM 87 CE1 TYR A 6 -2.821 -7.330 -2.808 1.00 0.00 C ATOM 88 CE2 TYR A 6 -2.950 -8.891 -4.613 1.00 0.00 C ATOM 89 CZ TYR A 6 -3.492 -7.916 -3.835 1.00 0.00 C ATOM 90 OH TYR A 6 -4.763 -7.509 -4.097 1.00 0.00 O ATOM 0 H TYR A 6 2.738 -9.822 -2.320 1.00 0.00 H new ATOM 0 HA TYR A 6 0.834 -7.889 -1.281 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.213 -8.712 -3.701 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.608 -10.278 -3.198 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.920 -7.313 -1.721 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.151 -10.096 -4.938 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.287 -6.558 -2.213 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.516 -9.331 -5.421 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.749 -6.822 -4.796 1.00 0.00 H new ATOM 100 N THR A 7 -0.411 -9.166 0.366 1.00 0.00 N ATOM 101 CA THR A 7 -1.201 -9.881 1.354 1.00 0.00 C ATOM 102 C THR A 7 -2.694 -9.703 1.075 1.00 0.00 C ATOM 103 O THR A 7 -3.314 -8.763 1.570 1.00 0.00 O ATOM 104 CB THR A 7 -0.779 -9.391 2.741 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.433 -8.133 2.878 1.00 0.00 O ATOM 106 CG2 THR A 7 0.710 -9.046 2.812 1.00 0.00 C ATOM 0 H THR A 7 -0.378 -8.155 0.496 1.00 0.00 H new ATOM 0 HA THR A 7 -1.020 -10.955 1.303 1.00 0.00 H new ATOM 0 HB THR A 7 -1.010 -10.156 3.482 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.404 -8.268 2.889 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.957 -8.704 3.817 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.300 -9.931 2.575 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.935 -8.257 2.095 1.00 0.00 H new ATOM 114 N SER A 8 -3.229 -10.620 0.283 1.00 0.00 N ATOM 115 CA SER A 8 -4.639 -10.576 -0.068 1.00 0.00 C ATOM 116 C SER A 8 -5.488 -11.034 1.118 1.00 0.00 C ATOM 117 O SER A 8 -6.715 -11.066 1.033 1.00 0.00 O ATOM 118 CB SER A 8 -4.928 -11.443 -1.295 1.00 0.00 C ATOM 119 OG SER A 8 -6.315 -11.744 -1.421 1.00 0.00 O ATOM 0 H SER A 8 -2.712 -11.398 -0.126 1.00 0.00 H new ATOM 0 HA SER A 8 -4.898 -9.547 -0.315 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.586 -10.927 -2.192 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.360 -12.371 -1.225 1.00 0.00 H new ATOM 0 HG SER A 8 -6.820 -11.249 -0.743 1.00 0.00 H new ATOM 125 N GLU A 9 -4.802 -11.378 2.199 1.00 0.00 N ATOM 126 CA GLU A 9 -5.479 -11.834 3.401 1.00 0.00 C ATOM 127 C GLU A 9 -6.065 -10.644 4.164 1.00 0.00 C ATOM 128 O GLU A 9 -7.232 -10.664 4.550 1.00 0.00 O ATOM 129 CB GLU A 9 -4.531 -12.642 4.290 1.00 0.00 C ATOM 130 CG GLU A 9 -5.159 -13.981 4.685 1.00 0.00 C ATOM 131 CD GLU A 9 -4.778 -14.363 6.117 1.00 0.00 C ATOM 132 OE1 GLU A 9 -5.018 -13.524 7.012 1.00 0.00 O ATOM 133 OE2 GLU A 9 -4.256 -15.486 6.284 1.00 0.00 O ATOM 0 H GLU A 9 -3.785 -11.350 2.267 1.00 0.00 H new ATOM 0 HA GLU A 9 -6.298 -12.491 3.107 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -3.593 -12.817 3.763 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.291 -12.070 5.186 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -6.244 -13.918 4.598 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.829 -14.759 3.997 1.00 0.00 H new ATOM 140 N THR A 10 -5.227 -9.636 4.358 1.00 0.00 N ATOM 141 CA THR A 10 -5.648 -8.440 5.067 1.00 0.00 C ATOM 142 C THR A 10 -6.014 -7.333 4.076 1.00 0.00 C ATOM 143 O THR A 10 -6.790 -6.435 4.401 1.00 0.00 O ATOM 144 CB THR A 10 -4.529 -8.045 6.033 1.00 0.00 C ATOM 145 OG1 THR A 10 -4.811 -6.686 6.355 1.00 0.00 O ATOM 146 CG2 THR A 10 -3.160 -7.990 5.352 1.00 0.00 C ATOM 0 H THR A 10 -4.259 -9.623 4.037 1.00 0.00 H new ATOM 0 HA THR A 10 -6.551 -8.623 5.649 1.00 0.00 H new ATOM 0 HB THR A 10 -4.496 -8.756 6.859 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.134 -6.350 6.979 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.402 -7.705 6.082 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.918 -8.970 4.941 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.183 -7.255 4.547 1.00 0.00 H new ATOM 154 N CYS A 11 -5.437 -7.433 2.887 1.00 0.00 N ATOM 155 CA CYS A 11 -5.693 -6.451 1.847 1.00 0.00 C ATOM 156 C CYS A 11 -7.171 -6.534 1.461 1.00 0.00 C ATOM 157 O CYS A 11 -7.722 -7.626 1.330 1.00 0.00 O ATOM 158 CB CYS A 11 -4.776 -6.655 0.640 1.00 0.00 C ATOM 159 SG CYS A 11 -4.867 -5.335 -0.625 1.00 0.00 S ATOM 0 H CYS A 11 -4.794 -8.178 2.621 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.473 -5.452 2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.747 -6.731 0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.024 -7.607 0.170 1.00 0.00 H new ATOM 164 N PRO A 12 -7.788 -5.335 1.286 1.00 0.00 N ATOM 165 CA PRO A 12 -9.191 -5.261 0.917 1.00 0.00 C ATOM 166 C PRO A 12 -9.391 -5.619 -0.557 1.00 0.00 C ATOM 167 O PRO A 12 -10.521 -5.669 -1.039 1.00 0.00 O ATOM 168 CB PRO A 12 -9.610 -3.837 1.245 1.00 0.00 C ATOM 169 CG PRO A 12 -8.322 -3.037 1.347 1.00 0.00 C ATOM 170 CD PRO A 12 -7.167 -4.021 1.432 1.00 0.00 C ATOM 0 HA PRO A 12 -9.807 -5.978 1.460 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.260 -3.433 0.469 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.168 -3.800 2.181 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.207 -2.387 0.479 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.341 -2.394 2.227 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.434 -3.840 0.646 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.642 -3.934 2.383 1.00 0.00 H new ATOM 178 N TYR A 13 -8.275 -5.857 -1.231 1.00 0.00 N ATOM 179 CA TYR A 13 -8.314 -6.209 -2.640 1.00 0.00 C ATOM 180 C TYR A 13 -7.745 -7.610 -2.872 1.00 0.00 C ATOM 181 O TYR A 13 -6.904 -8.077 -2.105 1.00 0.00 O ATOM 182 CB TYR A 13 -7.426 -5.187 -3.354 1.00 0.00 C ATOM 183 CG TYR A 13 -7.886 -3.737 -3.185 1.00 0.00 C ATOM 184 CD1 TYR A 13 -8.888 -3.233 -3.989 1.00 0.00 C ATOM 185 CD2 TYR A 13 -7.299 -2.935 -2.228 1.00 0.00 C ATOM 186 CE1 TYR A 13 -9.321 -1.869 -3.829 1.00 0.00 C ATOM 187 CE2 TYR A 13 -7.732 -1.570 -2.068 1.00 0.00 C ATOM 188 CZ TYR A 13 -8.721 -1.105 -2.877 1.00 0.00 C ATOM 189 OH TYR A 13 -9.130 0.183 -2.726 1.00 0.00 O ATOM 0 H TYR A 13 -7.339 -5.813 -0.828 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.340 -6.203 -3.009 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.407 -5.280 -2.978 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.396 -5.426 -4.417 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.347 -3.861 -4.738 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.515 -3.330 -1.599 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.104 -1.462 -4.451 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.281 -0.931 -1.323 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.318 0.358 -1.780 1.00 0.00 H new ATOM 199 N LYS A 14 -8.227 -8.242 -3.932 1.00 0.00 N ATOM 200 CA LYS A 14 -7.777 -9.580 -4.274 1.00 0.00 C ATOM 201 C LYS A 14 -7.742 -9.729 -5.797 1.00 0.00 C ATOM 202 O LYS A 14 -7.962 -10.819 -6.323 1.00 0.00 O ATOM 203 CB LYS A 14 -8.640 -10.631 -3.573 1.00 0.00 C ATOM 204 CG LYS A 14 -10.006 -10.759 -4.250 1.00 0.00 C ATOM 205 CD LYS A 14 -10.818 -9.471 -4.094 1.00 0.00 C ATOM 206 CE LYS A 14 -10.911 -8.718 -5.422 1.00 0.00 C ATOM 207 NZ LYS A 14 -11.958 -9.311 -6.283 1.00 0.00 N ATOM 0 H LYS A 14 -8.925 -7.852 -4.565 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.761 -9.743 -3.914 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.131 -11.594 -3.589 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.773 -10.358 -2.526 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.872 -10.983 -5.308 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.555 -11.594 -3.815 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.820 -9.709 -3.736 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.354 -8.833 -3.342 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.137 -7.668 -5.236 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.949 -8.752 -5.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.007 -8.787 -7.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.727 -10.307 -6.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.877 -9.256 -5.799 1.00 0.00 H new ATOM 221 N ASN A 15 -7.465 -8.617 -6.462 1.00 0.00 N ATOM 222 CA ASN A 15 -7.400 -8.610 -7.913 1.00 0.00 C ATOM 223 C ASN A 15 -5.939 -8.488 -8.352 1.00 0.00 C ATOM 224 O ASN A 15 -5.482 -9.236 -9.216 1.00 0.00 O ATOM 225 CB ASN A 15 -8.168 -7.421 -8.493 1.00 0.00 C ATOM 226 CG ASN A 15 -8.976 -7.838 -9.724 1.00 0.00 C ATOM 227 OD1 ASN A 15 -8.876 -8.950 -10.216 1.00 0.00 O ATOM 228 ND2 ASN A 15 -9.779 -6.887 -10.192 1.00 0.00 N ATOM 0 H ASN A 15 -7.283 -7.715 -6.022 1.00 0.00 H new ATOM 0 HA ASN A 15 -7.844 -9.537 -8.275 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -8.837 -7.011 -7.736 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -7.469 -6.629 -8.763 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -10.360 -7.067 -11.011 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -9.814 -5.977 -9.732 1.00 0.00 H new ATOM 235 N ASP A 16 -5.247 -7.540 -7.738 1.00 0.00 N ATOM 236 CA ASP A 16 -3.847 -7.310 -8.055 1.00 0.00 C ATOM 237 C ASP A 16 -3.219 -6.436 -6.968 1.00 0.00 C ATOM 238 O ASP A 16 -3.902 -5.620 -6.351 1.00 0.00 O ATOM 239 CB ASP A 16 -3.698 -6.582 -9.393 1.00 0.00 C ATOM 240 CG ASP A 16 -2.737 -7.242 -10.384 1.00 0.00 C ATOM 241 OD1 ASP A 16 -1.525 -6.960 -10.273 1.00 0.00 O ATOM 242 OD2 ASP A 16 -3.238 -8.013 -11.231 1.00 0.00 O ATOM 0 H ASP A 16 -5.629 -6.922 -7.022 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.351 -8.279 -8.114 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.680 -6.505 -9.859 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.356 -5.565 -9.200 1.00 0.00 H new ATOM 247 N SER A 17 -1.925 -6.637 -6.766 1.00 0.00 N ATOM 248 CA SER A 17 -1.197 -5.878 -5.764 1.00 0.00 C ATOM 249 C SER A 17 -1.090 -4.413 -6.193 1.00 0.00 C ATOM 250 O SER A 17 -1.135 -3.512 -5.356 1.00 0.00 O ATOM 251 CB SER A 17 0.196 -6.466 -5.532 1.00 0.00 C ATOM 252 OG SER A 17 1.037 -5.574 -4.806 1.00 0.00 O ATOM 0 H SER A 17 -1.362 -7.315 -7.280 1.00 0.00 H new ATOM 0 HA SER A 17 -1.747 -5.936 -4.825 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.107 -7.405 -4.986 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.656 -6.698 -6.492 1.00 0.00 H new ATOM 0 HG SER A 17 1.322 -6.000 -3.970 1.00 0.00 H new ATOM 258 N GLN A 18 -0.952 -4.220 -7.497 1.00 0.00 N ATOM 259 CA GLN A 18 -0.838 -2.880 -8.047 1.00 0.00 C ATOM 260 C GLN A 18 -2.134 -2.100 -7.815 1.00 0.00 C ATOM 261 O GLN A 18 -2.102 -0.893 -7.578 1.00 0.00 O ATOM 262 CB GLN A 18 -0.485 -2.927 -9.535 1.00 0.00 C ATOM 263 CG GLN A 18 0.592 -1.895 -9.875 1.00 0.00 C ATOM 264 CD GLN A 18 0.931 -1.927 -11.367 1.00 0.00 C ATOM 265 OE1 GLN A 18 1.241 -2.961 -11.937 1.00 0.00 O ATOM 266 NE2 GLN A 18 0.855 -0.742 -11.965 1.00 0.00 N ATOM 0 H GLN A 18 -0.917 -4.969 -8.188 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.028 -2.363 -7.531 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.134 -3.925 -9.798 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.378 -2.736 -10.131 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.246 -0.899 -9.598 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.490 -2.095 -9.290 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.589 0.084 -11.429 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.062 -0.659 -12.960 1.00 0.00 H new ATOM 275 N LEU A 19 -3.243 -2.820 -7.892 1.00 0.00 N ATOM 276 CA LEU A 19 -4.547 -2.210 -7.693 1.00 0.00 C ATOM 277 C LEU A 19 -4.590 -1.546 -6.315 1.00 0.00 C ATOM 278 O LEU A 19 -4.738 -0.329 -6.214 1.00 0.00 O ATOM 279 CB LEU A 19 -5.659 -3.238 -7.915 1.00 0.00 C ATOM 280 CG LEU A 19 -7.070 -2.793 -7.527 1.00 0.00 C ATOM 281 CD1 LEU A 19 -7.646 -1.829 -8.565 1.00 0.00 C ATOM 282 CD2 LEU A 19 -7.982 -4.000 -7.297 1.00 0.00 C ATOM 0 H LEU A 19 -3.266 -3.820 -8.090 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.717 -1.426 -8.431 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.664 -3.517 -8.969 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.414 -4.137 -7.349 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.009 -2.251 -6.583 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.650 -1.528 -8.265 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.009 -0.947 -8.636 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.690 -2.323 -9.535 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.979 -3.656 -7.022 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.041 -4.591 -8.211 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.576 -4.615 -6.493 1.00 0.00 H new ATOM 294 N ALA A 20 -4.457 -2.374 -5.290 1.00 0.00 N ATOM 295 CA ALA A 20 -4.479 -1.882 -3.923 1.00 0.00 C ATOM 296 C ALA A 20 -3.397 -0.814 -3.753 1.00 0.00 C ATOM 297 O ALA A 20 -3.600 0.174 -3.048 1.00 0.00 O ATOM 298 CB ALA A 20 -4.299 -3.054 -2.955 1.00 0.00 C ATOM 0 H ALA A 20 -4.334 -3.383 -5.378 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.439 -1.418 -3.698 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.315 -2.685 -1.930 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.109 -3.770 -3.096 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.344 -3.543 -3.149 1.00 0.00 H new ATOM 304 N TRP A 21 -2.271 -1.048 -4.409 1.00 0.00 N ATOM 305 CA TRP A 21 -1.156 -0.119 -4.339 1.00 0.00 C ATOM 306 C TRP A 21 -1.598 1.198 -4.981 1.00 0.00 C ATOM 307 O TRP A 21 -1.253 2.275 -4.497 1.00 0.00 O ATOM 308 CB TRP A 21 0.094 -0.712 -4.992 1.00 0.00 C ATOM 309 CG TRP A 21 1.170 0.323 -5.330 1.00 0.00 C ATOM 310 CD1 TRP A 21 1.226 1.137 -6.392 1.00 0.00 C ATOM 311 CD2 TRP A 21 2.349 0.623 -4.553 1.00 0.00 C ATOM 312 NE1 TRP A 21 2.351 1.937 -6.358 1.00 0.00 N ATOM 313 CE2 TRP A 21 3.055 1.614 -5.204 1.00 0.00 C ATOM 314 CE3 TRP A 21 2.803 0.074 -3.341 1.00 0.00 C ATOM 315 CZ2 TRP A 21 4.257 2.143 -4.719 1.00 0.00 C ATOM 316 CZ3 TRP A 21 4.006 0.614 -2.870 1.00 0.00 C ATOM 317 CH2 TRP A 21 4.729 1.612 -3.513 1.00 0.00 C ATOM 0 H TRP A 21 -2.106 -1.868 -4.992 1.00 0.00 H new ATOM 0 HA TRP A 21 -0.879 0.074 -3.303 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.521 -1.460 -4.323 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -0.197 -1.230 -5.906 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.484 1.164 -7.177 1.00 0.00 H new ATOM 0 HE1 TRP A 21 2.616 2.636 -7.052 1.00 0.00 H new ATOM 0 HE3 TRP A 21 2.267 -0.702 -2.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 4.791 2.919 -5.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.400 0.228 -1.942 1.00 0.00 H new ATOM 0 HH2 TRP A 21 5.651 1.976 -3.084 1.00 0.00 H new ATOM 328 N ASP A 22 -2.354 1.069 -6.061 1.00 0.00 N ATOM 329 CA ASP A 22 -2.847 2.235 -6.774 1.00 0.00 C ATOM 330 C ASP A 22 -3.871 2.965 -5.903 1.00 0.00 C ATOM 331 O ASP A 22 -4.250 4.097 -6.200 1.00 0.00 O ATOM 332 CB ASP A 22 -3.538 1.832 -8.078 1.00 0.00 C ATOM 333 CG ASP A 22 -3.186 2.697 -9.290 1.00 0.00 C ATOM 334 OD1 ASP A 22 -2.239 3.502 -9.157 1.00 0.00 O ATOM 335 OD2 ASP A 22 -3.872 2.534 -10.322 1.00 0.00 O ATOM 0 H ASP A 22 -2.637 0.174 -6.460 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.995 2.876 -7.000 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.282 0.797 -8.303 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.617 1.868 -7.926 1.00 0.00 H new ATOM 340 N THR A 23 -4.290 2.287 -4.844 1.00 0.00 N ATOM 341 CA THR A 23 -5.263 2.858 -3.927 1.00 0.00 C ATOM 342 C THR A 23 -4.557 3.653 -2.827 1.00 0.00 C ATOM 343 O THR A 23 -4.908 4.802 -2.564 1.00 0.00 O ATOM 344 CB THR A 23 -6.131 1.718 -3.391 1.00 0.00 C ATOM 345 OG1 THR A 23 -7.385 1.901 -4.043 1.00 0.00 O ATOM 346 CG2 THR A 23 -6.457 1.880 -1.905 1.00 0.00 C ATOM 0 H THR A 23 -3.974 1.348 -4.601 1.00 0.00 H new ATOM 0 HA THR A 23 -5.913 3.572 -4.433 1.00 0.00 H new ATOM 0 HB THR A 23 -5.621 0.768 -3.550 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.057 1.320 -3.629 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.075 1.045 -1.575 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.532 1.897 -1.329 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.997 2.814 -1.751 1.00 0.00 H new ATOM 354 N CYS A 24 -3.574 3.010 -2.214 1.00 0.00 N ATOM 355 CA CYS A 24 -2.815 3.643 -1.149 1.00 0.00 C ATOM 356 C CYS A 24 -1.667 4.433 -1.780 1.00 0.00 C ATOM 357 O CYS A 24 -1.698 5.662 -1.810 1.00 0.00 O ATOM 358 CB CYS A 24 -2.310 2.620 -0.129 1.00 0.00 C ATOM 359 SG CYS A 24 -0.708 3.038 0.649 1.00 0.00 S ATOM 0 H CYS A 24 -3.286 2.057 -2.435 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.461 4.323 -0.594 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.060 2.508 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.217 1.652 -0.622 1.00 0.00 H new ATOM 364 N SER A 25 -0.682 3.695 -2.270 1.00 0.00 N ATOM 365 CA SER A 25 0.473 4.312 -2.899 1.00 0.00 C ATOM 366 C SER A 25 0.135 4.712 -4.336 1.00 0.00 C ATOM 367 O SER A 25 0.861 4.367 -5.268 1.00 0.00 O ATOM 368 CB SER A 25 1.679 3.370 -2.880 1.00 0.00 C ATOM 369 OG SER A 25 1.317 2.047 -2.494 1.00 0.00 O ATOM 0 H SER A 25 -0.660 2.676 -2.244 1.00 0.00 H new ATOM 0 HA SER A 25 0.735 5.205 -2.332 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.136 3.347 -3.869 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.430 3.756 -2.191 1.00 0.00 H new ATOM 0 HG SER A 25 2.094 1.456 -2.582 1.00 0.00 H new ATOM 375 N GLY A 26 -0.967 5.435 -4.471 1.00 0.00 N ATOM 376 CA GLY A 26 -1.410 5.887 -5.780 1.00 0.00 C ATOM 377 C GLY A 26 -1.609 7.403 -5.798 1.00 0.00 C ATOM 378 O GLY A 26 -2.090 7.958 -6.785 1.00 0.00 O ATOM 0 H GLY A 26 -1.566 5.719 -3.696 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.676 5.604 -6.534 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.344 5.391 -6.043 1.00 0.00 H new ATOM 410 N ASN A 30 -6.776 5.487 0.139 1.00 0.00 N ATOM 411 CA ASN A 30 -6.541 5.350 1.567 1.00 0.00 C ATOM 412 C ASN A 30 -5.036 5.264 1.826 1.00 0.00 C ATOM 413 O ASN A 30 -4.589 4.470 2.652 1.00 0.00 O ATOM 414 CB ASN A 30 -7.188 4.074 2.111 1.00 0.00 C ATOM 415 CG ASN A 30 -6.795 2.858 1.270 1.00 0.00 C ATOM 416 OD1 ASN A 30 -5.629 2.583 1.036 1.00 0.00 O ATOM 417 ND2 ASN A 30 -7.829 2.148 0.829 1.00 0.00 N ATOM 0 HA ASN A 30 -6.976 6.216 2.065 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.882 3.919 3.146 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.272 4.184 2.113 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -7.671 1.318 0.258 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.780 2.434 1.062 1.00 0.00 H new ATOM 424 N CYS A 31 -4.296 6.094 1.105 1.00 0.00 N ATOM 425 CA CYS A 31 -2.850 6.122 1.247 1.00 0.00 C ATOM 426 C CYS A 31 -2.516 6.434 2.708 1.00 0.00 C ATOM 427 O CYS A 31 -3.233 7.188 3.364 1.00 0.00 O ATOM 428 CB CYS A 31 -2.207 7.125 0.288 1.00 0.00 C ATOM 429 SG CYS A 31 -2.063 8.828 0.941 1.00 0.00 S ATOM 0 H CYS A 31 -4.671 6.752 0.421 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.437 5.149 0.981 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.212 6.767 0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.791 7.152 -0.632 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.864 9.278 0.719 1.00 0.00 H new ATOM 434 N GLY A 32 -1.428 5.839 3.173 1.00 0.00 N ATOM 435 CA GLY A 32 -0.991 6.045 4.544 1.00 0.00 C ATOM 436 C GLY A 32 0.135 5.076 4.911 1.00 0.00 C ATOM 437 O GLY A 32 0.573 4.283 4.079 1.00 0.00 O ATOM 0 H GLY A 32 -0.836 5.214 2.626 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.648 7.072 4.670 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.832 5.905 5.223 1.00 0.00 H new ATOM 441 N THR A 33 0.571 5.172 6.158 1.00 0.00 N ATOM 442 CA THR A 33 1.637 4.314 6.646 1.00 0.00 C ATOM 443 C THR A 33 1.068 2.981 7.136 1.00 0.00 C ATOM 444 O THR A 33 1.819 2.078 7.501 1.00 0.00 O ATOM 445 CB THR A 33 2.404 5.080 7.726 1.00 0.00 C ATOM 446 OG1 THR A 33 2.939 6.208 7.038 1.00 0.00 O ATOM 447 CG2 THR A 33 3.640 4.323 8.217 1.00 0.00 C ATOM 0 H THR A 33 0.205 5.831 6.845 1.00 0.00 H new ATOM 0 HA THR A 33 2.335 4.060 5.849 1.00 0.00 H new ATOM 0 HB THR A 33 1.742 5.278 8.569 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.451 6.761 7.665 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.147 4.911 8.982 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.336 3.365 8.638 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.319 4.153 7.381 1.00 0.00 H new ATOM 455 N VAL A 34 -0.255 2.901 7.128 1.00 0.00 N ATOM 456 CA VAL A 34 -0.934 1.693 7.567 1.00 0.00 C ATOM 457 C VAL A 34 -0.951 0.679 6.422 1.00 0.00 C ATOM 458 O VAL A 34 -0.793 -0.520 6.648 1.00 0.00 O ATOM 459 CB VAL A 34 -2.333 2.038 8.081 1.00 0.00 C ATOM 460 CG1 VAL A 34 -3.103 0.772 8.463 1.00 0.00 C ATOM 461 CG2 VAL A 34 -2.260 3.011 9.259 1.00 0.00 C ATOM 0 H VAL A 34 -0.874 3.652 6.825 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.400 1.235 8.399 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.875 2.530 7.273 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.094 1.044 8.825 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.200 0.128 7.589 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.564 0.241 9.247 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.268 3.240 9.605 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.692 2.557 10.071 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.768 3.930 8.942 1.00 0.00 H new ATOM 471 N CYS A 35 -1.143 1.196 5.218 1.00 0.00 N ATOM 472 CA CYS A 35 -1.182 0.350 4.037 1.00 0.00 C ATOM 473 C CYS A 35 0.176 -0.339 3.894 1.00 0.00 C ATOM 474 O CYS A 35 0.311 -1.304 3.143 1.00 0.00 O ATOM 475 CB CYS A 35 -1.554 1.145 2.784 1.00 0.00 C ATOM 476 SG CYS A 35 -0.293 1.121 1.458 1.00 0.00 S ATOM 0 H CYS A 35 -1.273 2.191 5.034 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.960 -0.405 4.153 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.488 0.751 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.741 2.180 3.070 1.00 0.00 H new ATOM 481 N CYS A 36 1.149 0.184 4.626 1.00 0.00 N ATOM 482 CA CYS A 36 2.492 -0.369 4.591 1.00 0.00 C ATOM 483 C CYS A 36 2.407 -1.860 4.926 1.00 0.00 C ATOM 484 O CYS A 36 2.837 -2.702 4.139 1.00 0.00 O ATOM 485 CB CYS A 36 3.436 0.376 5.537 1.00 0.00 C ATOM 486 SG CYS A 36 3.699 2.140 5.126 1.00 0.00 S ATOM 0 H CYS A 36 1.034 0.985 5.247 1.00 0.00 H new ATOM 0 HA CYS A 36 2.913 -0.245 3.593 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.040 0.309 6.550 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.401 -0.130 5.538 1.00 0.00 H new ATOM 0 HG CYS A 36 4.833 2.277 4.506 1.00 0.00 H new ATOM 491 N GLY A 37 1.850 -2.140 6.095 1.00 0.00 N ATOM 492 CA GLY A 37 1.704 -3.514 6.544 1.00 0.00 C ATOM 493 C GLY A 37 0.236 -3.946 6.518 1.00 0.00 C ATOM 494 O GLY A 37 -0.239 -4.600 7.445 1.00 0.00 O ATOM 0 H GLY A 37 1.494 -1.439 6.745 1.00 0.00 H new ATOM 0 HA2 GLY A 37 2.292 -4.173 5.906 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.098 -3.614 7.555 1.00 0.00 H new ATOM 498 N GLN A 38 -0.441 -3.562 5.446 1.00 0.00 N ATOM 499 CA GLN A 38 -1.845 -3.901 5.287 1.00 0.00 C ATOM 500 C GLN A 38 -2.057 -4.688 3.991 1.00 0.00 C ATOM 501 O GLN A 38 -2.712 -5.729 3.994 1.00 0.00 O ATOM 502 CB GLN A 38 -2.719 -2.646 5.315 1.00 0.00 C ATOM 503 CG GLN A 38 -4.038 -2.913 6.045 1.00 0.00 C ATOM 504 CD GLN A 38 -5.123 -1.934 5.591 1.00 0.00 C ATOM 505 OE1 GLN A 38 -5.407 -1.783 4.415 1.00 0.00 O ATOM 506 NE2 GLN A 38 -5.711 -1.279 6.588 1.00 0.00 N ATOM 0 H GLN A 38 -0.044 -3.019 4.679 1.00 0.00 H new ATOM 0 HA GLN A 38 -2.144 -4.530 6.125 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.183 -1.836 5.810 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.923 -2.318 4.296 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.363 -3.936 5.854 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.888 -2.822 7.121 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.425 -1.453 7.551 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -6.448 -0.603 6.389 1.00 0.00 H new ATOM 515 N CYS A 39 -1.492 -4.159 2.916 1.00 0.00 N ATOM 516 CA CYS A 39 -1.611 -4.799 1.617 1.00 0.00 C ATOM 517 C CYS A 39 -0.242 -5.364 1.233 1.00 0.00 C ATOM 518 O CYS A 39 -0.154 -6.303 0.443 1.00 0.00 O ATOM 519 CB CYS A 39 -2.147 -3.833 0.558 1.00 0.00 C ATOM 520 SG CYS A 39 -3.288 -4.585 -0.659 1.00 0.00 S ATOM 0 H CYS A 39 -0.951 -3.295 2.918 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.336 -5.611 1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.662 -3.014 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.303 -3.398 0.023 1.00 0.00 H new ATOM 525 N PHE A 40 0.791 -4.769 1.809 1.00 0.00 N ATOM 526 CA PHE A 40 2.151 -5.202 1.537 1.00 0.00 C ATOM 527 C PHE A 40 2.968 -5.290 2.828 1.00 0.00 C ATOM 528 O PHE A 40 2.449 -5.035 3.913 1.00 0.00 O ATOM 529 CB PHE A 40 2.780 -4.151 0.621 1.00 0.00 C ATOM 530 CG PHE A 40 1.794 -3.503 -0.353 1.00 0.00 C ATOM 531 CD1 PHE A 40 1.084 -2.406 0.027 1.00 0.00 C ATOM 532 CD2 PHE A 40 1.626 -4.023 -1.598 1.00 0.00 C ATOM 533 CE1 PHE A 40 0.168 -1.805 -0.876 1.00 0.00 C ATOM 534 CE2 PHE A 40 0.710 -3.422 -2.501 1.00 0.00 C ATOM 535 CZ PHE A 40 0.000 -2.326 -2.121 1.00 0.00 C ATOM 0 H PHE A 40 0.714 -3.990 2.463 1.00 0.00 H new ATOM 0 HA PHE A 40 2.141 -6.190 1.077 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.232 -3.373 1.235 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.585 -4.615 0.051 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.217 -1.992 1.016 1.00 0.00 H new ATOM 0 HD2 PHE A 40 2.189 -4.893 -1.900 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -0.395 -0.934 -0.574 1.00 0.00 H new ATOM 0 HE2 PHE A 40 0.577 -3.835 -3.490 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.697 -1.869 -2.808 1.00 0.00 H new ATOM 545 N SER A 41 4.232 -5.652 2.668 1.00 0.00 N ATOM 546 CA SER A 41 5.125 -5.777 3.807 1.00 0.00 C ATOM 547 C SER A 41 6.538 -5.339 3.415 1.00 0.00 C ATOM 548 O SER A 41 6.890 -5.349 2.237 1.00 0.00 O ATOM 549 CB SER A 41 5.143 -7.212 4.338 1.00 0.00 C ATOM 550 OG SER A 41 4.210 -7.401 5.398 1.00 0.00 O ATOM 0 H SER A 41 4.659 -5.863 1.766 1.00 0.00 H new ATOM 0 HA SER A 41 4.758 -5.128 4.602 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.914 -7.902 3.526 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.145 -7.456 4.690 1.00 0.00 H new ATOM 0 HG SER A 41 4.251 -8.330 5.708 1.00 0.00 H new ATOM 556 N PHE A 42 7.308 -4.963 4.426 1.00 0.00 N ATOM 557 CA PHE A 42 8.674 -4.522 4.202 1.00 0.00 C ATOM 558 C PHE A 42 9.469 -5.572 3.423 1.00 0.00 C ATOM 559 O PHE A 42 9.155 -6.760 3.477 1.00 0.00 O ATOM 560 CB PHE A 42 9.314 -4.333 5.579 1.00 0.00 C ATOM 561 CG PHE A 42 9.955 -2.959 5.783 1.00 0.00 C ATOM 562 CD1 PHE A 42 9.172 -1.869 6.002 1.00 0.00 C ATOM 563 CD2 PHE A 42 11.309 -2.828 5.746 1.00 0.00 C ATOM 564 CE1 PHE A 42 9.768 -0.594 6.192 1.00 0.00 C ATOM 565 CE2 PHE A 42 11.904 -1.552 5.936 1.00 0.00 C ATOM 566 CZ PHE A 42 11.121 -0.462 6.155 1.00 0.00 C ATOM 0 H PHE A 42 7.012 -4.955 5.402 1.00 0.00 H new ATOM 0 HA PHE A 42 8.677 -3.599 3.622 1.00 0.00 H new ATOM 0 HB2 PHE A 42 8.554 -4.486 6.346 1.00 0.00 H new ATOM 0 HB3 PHE A 42 10.073 -5.102 5.724 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.097 -1.973 6.031 1.00 0.00 H new ATOM 0 HD2 PHE A 42 11.931 -3.694 5.572 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.146 0.272 6.366 1.00 0.00 H new ATOM 0 HE2 PHE A 42 12.979 -1.448 5.906 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.573 0.508 6.299 1.00 0.00 H new ATOM 576 N PRO A 43 10.509 -5.082 2.697 1.00 0.00 N ATOM 577 CA PRO A 43 10.813 -3.661 2.687 1.00 0.00 C ATOM 578 C PRO A 43 9.807 -2.892 1.829 1.00 0.00 C ATOM 579 O PRO A 43 9.978 -1.698 1.587 1.00 0.00 O ATOM 580 CB PRO A 43 12.237 -3.567 2.163 1.00 0.00 C ATOM 581 CG PRO A 43 12.512 -4.888 1.464 1.00 0.00 C ATOM 582 CD PRO A 43 11.422 -5.866 1.869 1.00 0.00 C ATOM 0 HA PRO A 43 10.736 -3.207 3.675 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.345 -2.730 1.473 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.943 -3.402 2.977 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.521 -4.753 0.382 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.493 -5.272 1.745 1.00 0.00 H new ATOM 0 HD2 PRO A 43 10.913 -6.275 0.996 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.833 -6.710 2.423 1.00 0.00 H new ATOM 590 N VAL A 44 8.781 -3.607 1.391 1.00 0.00 N ATOM 591 CA VAL A 44 7.748 -3.006 0.565 1.00 0.00 C ATOM 592 C VAL A 44 6.909 -2.053 1.418 1.00 0.00 C ATOM 593 O VAL A 44 6.486 -1.000 0.944 1.00 0.00 O ATOM 594 CB VAL A 44 6.914 -4.099 -0.107 1.00 0.00 C ATOM 595 CG1 VAL A 44 6.241 -3.572 -1.376 1.00 0.00 C ATOM 596 CG2 VAL A 44 7.768 -5.332 -0.410 1.00 0.00 C ATOM 0 H VAL A 44 8.643 -4.597 1.593 1.00 0.00 H new ATOM 0 HA VAL A 44 8.194 -2.417 -0.236 1.00 0.00 H new ATOM 0 HB VAL A 44 6.130 -4.398 0.589 1.00 0.00 H new ATOM 0 HG11 VAL A 44 5.655 -4.368 -1.834 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.586 -2.739 -1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 44 7.003 -3.233 -2.078 1.00 0.00 H new ATOM 0 HG21 VAL A 44 7.151 -6.093 -0.887 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.583 -5.055 -1.078 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.179 -5.727 0.519 1.00 0.00 H new ATOM 606 N SER A 45 6.694 -2.456 2.661 1.00 0.00 N ATOM 607 CA SER A 45 5.913 -1.651 3.584 1.00 0.00 C ATOM 608 C SER A 45 6.452 -0.220 3.616 1.00 0.00 C ATOM 609 O SER A 45 5.759 0.699 4.050 1.00 0.00 O ATOM 610 CB SER A 45 5.927 -2.255 4.990 1.00 0.00 C ATOM 611 OG SER A 45 6.090 -1.260 5.997 1.00 0.00 O ATOM 0 H SER A 45 7.047 -3.330 3.051 1.00 0.00 H new ATOM 0 HA SER A 45 4.881 -1.636 3.235 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.996 -2.795 5.162 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.736 -2.982 5.064 1.00 0.00 H new ATOM 0 HG SER A 45 6.092 -1.685 6.880 1.00 0.00 H new ATOM 617 N GLN A 46 7.684 -0.075 3.150 1.00 0.00 N ATOM 618 CA GLN A 46 8.324 1.229 3.119 1.00 0.00 C ATOM 619 C GLN A 46 7.986 1.956 1.816 1.00 0.00 C ATOM 620 O GLN A 46 7.962 3.185 1.775 1.00 0.00 O ATOM 621 CB GLN A 46 9.838 1.100 3.298 1.00 0.00 C ATOM 622 CG GLN A 46 10.529 2.454 3.116 1.00 0.00 C ATOM 623 CD GLN A 46 10.421 3.300 4.386 1.00 0.00 C ATOM 624 OE1 GLN A 46 9.640 3.025 5.282 1.00 0.00 O ATOM 625 NE2 GLN A 46 11.247 4.342 4.413 1.00 0.00 N ATOM 0 H GLN A 46 8.256 -0.839 2.791 1.00 0.00 H new ATOM 0 HA GLN A 46 7.941 1.820 3.951 1.00 0.00 H new ATOM 0 HB2 GLN A 46 10.058 0.706 4.290 1.00 0.00 H new ATOM 0 HB3 GLN A 46 10.234 0.386 2.576 1.00 0.00 H new ATOM 0 HG2 GLN A 46 11.579 2.300 2.866 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.077 2.988 2.280 1.00 0.00 H new ATOM 0 HE21 GLN A 46 11.876 4.515 3.629 1.00 0.00 H new ATOM 0 HE22 GLN A 46 11.252 4.968 5.218 1.00 0.00 H new ATOM 634 N SER A 47 7.733 1.165 0.783 1.00 0.00 N ATOM 635 CA SER A 47 7.397 1.719 -0.517 1.00 0.00 C ATOM 636 C SER A 47 5.992 2.324 -0.482 1.00 0.00 C ATOM 637 O SER A 47 5.751 3.376 -1.071 1.00 0.00 O ATOM 638 CB SER A 47 7.488 0.651 -1.610 1.00 0.00 C ATOM 639 OG SER A 47 8.718 -0.067 -1.554 1.00 0.00 O ATOM 0 H SER A 47 7.754 0.146 0.820 1.00 0.00 H new ATOM 0 HA SER A 47 8.117 2.503 -0.751 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.656 -0.046 -1.506 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.388 1.123 -2.587 1.00 0.00 H new ATOM 0 HG SER A 47 8.737 -0.740 -2.266 1.00 0.00 H new ATOM 645 N CYS A 48 5.102 1.632 0.214 1.00 0.00 N ATOM 646 CA CYS A 48 3.728 2.088 0.334 1.00 0.00 C ATOM 647 C CYS A 48 3.743 3.532 0.837 1.00 0.00 C ATOM 648 O CYS A 48 3.413 4.456 0.095 1.00 0.00 O ATOM 649 CB CYS A 48 2.906 1.174 1.245 1.00 0.00 C ATOM 650 SG CYS A 48 1.417 1.952 1.971 1.00 0.00 S ATOM 0 H CYS A 48 5.306 0.759 0.701 1.00 0.00 H new ATOM 0 HA CYS A 48 3.243 2.050 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.599 0.297 0.675 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.545 0.821 2.054 1.00 0.00 H new ATOM 655 N ALA A 49 4.129 3.682 2.096 1.00 0.00 N ATOM 656 CA ALA A 49 4.192 4.999 2.708 1.00 0.00 C ATOM 657 C ALA A 49 5.081 5.909 1.858 1.00 0.00 C ATOM 658 O ALA A 49 4.995 7.132 1.955 1.00 0.00 O ATOM 659 CB ALA A 49 4.695 4.870 4.147 1.00 0.00 C ATOM 0 H ALA A 49 4.401 2.913 2.709 1.00 0.00 H new ATOM 0 HA ALA A 49 3.201 5.451 2.749 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.742 5.858 4.606 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.013 4.238 4.716 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.689 4.422 4.146 1.00 0.00 H new ATOM 665 N GLY A 50 5.915 5.278 1.045 1.00 0.00 N ATOM 666 CA GLY A 50 6.818 6.016 0.179 1.00 0.00 C ATOM 667 C GLY A 50 6.070 6.612 -1.014 1.00 0.00 C ATOM 668 O GLY A 50 6.109 7.822 -1.235 1.00 0.00 O ATOM 0 H GLY A 50 5.984 4.263 0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 50 7.300 6.813 0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.608 5.355 -0.176 1.00 0.00 H new ATOM 672 N MET A 51 5.405 5.736 -1.753 1.00 0.00 N ATOM 673 CA MET A 51 4.648 6.161 -2.918 1.00 0.00 C ATOM 674 C MET A 51 3.243 6.620 -2.522 1.00 0.00 C ATOM 675 O MET A 51 2.366 6.753 -3.375 1.00 0.00 O ATOM 676 CB MET A 51 4.546 5.002 -3.911 1.00 0.00 C ATOM 677 CG MET A 51 4.058 5.491 -5.277 1.00 0.00 C ATOM 678 SD MET A 51 5.439 5.649 -6.397 1.00 0.00 S ATOM 679 CE MET A 51 5.004 4.406 -7.602 1.00 0.00 C ATOM 0 H MET A 51 5.375 4.733 -1.567 1.00 0.00 H new ATOM 0 HA MET A 51 5.167 7.001 -3.379 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.520 4.524 -4.019 1.00 0.00 H new ATOM 0 HB3 MET A 51 3.861 4.247 -3.525 1.00 0.00 H new ATOM 0 HG2 MET A 51 3.328 4.791 -5.683 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.554 6.452 -5.170 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.510 4.619 -8.543 1.00 0.00 H new ATOM 0 HE2 MET A 51 5.310 3.425 -7.239 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.926 4.414 -7.760 1.00 0.00 H new ATOM 689 N ALA A 52 3.073 6.849 -1.228 1.00 0.00 N ATOM 690 CA ALA A 52 1.789 7.290 -0.709 1.00 0.00 C ATOM 691 C ALA A 52 1.749 8.819 -0.691 1.00 0.00 C ATOM 692 O ALA A 52 1.101 9.417 0.166 1.00 0.00 O ATOM 693 CB ALA A 52 1.564 6.685 0.678 1.00 0.00 C ATOM 0 H ALA A 52 3.802 6.738 -0.524 1.00 0.00 H new ATOM 0 HA ALA A 52 0.977 6.946 -1.350 1.00 0.00 H new ATOM 0 HB1 ALA A 52 0.601 7.016 1.067 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.572 5.597 0.606 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.358 7.010 1.350 1.00 0.00 H new