USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 314 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 34 THR OG1 : rot 170:sc= -0.568 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 25 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 26 ASN : amide:sc= -3.05! C(o=-8.6!,f=-13!) USER MOD Set 2.3: A 28 GLN : amide:sc= -5.55! C(o=-8.6!,f=-12!) USER MOD Single : A 1 CYS N :NH3+ -123:sc= 0.129 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -157:sc= -0.0789 (180deg=-0.435) USER MOD Single : A 6 ASN : amide:sc= -2.91 X(o=-2.9,f=-2.7!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 102:sc= -0.139 USER MOD Single : A 18 MET CE :methyl -120:sc= -11.8! (180deg=-16.1!) USER MOD Single : A 19 LYS NZ :NH3+ -156:sc= -0.0341 (180deg=-0.531) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= -0.0953 (180deg=-0.525) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.968 -0.175 0.399 1.00 1.00 N ATOM 2 CA CYS A 1 2.690 -0.010 -0.893 1.00 1.00 C ATOM 3 C CYS A 1 4.005 0.718 -0.652 1.00 1.00 C ATOM 4 O CYS A 1 4.255 1.216 0.447 1.00 1.00 O ATOM 5 CB CYS A 1 1.846 0.785 -1.887 1.00 1.00 C ATOM 6 SG CYS A 1 2.329 0.490 -3.595 1.00 1.00 S ATOM 0 H1 CYS A 1 1.779 -1.184 0.565 1.00 1.00 H new ATOM 0 H2 CYS A 1 2.552 0.200 1.173 1.00 1.00 H new ATOM 0 H3 CYS A 1 1.067 0.344 0.362 1.00 1.00 H new ATOM 0 HA CYS A 1 2.883 -0.998 -1.310 1.00 1.00 H new ATOM 0 HB2 CYS A 1 0.796 0.521 -1.759 1.00 1.00 H new ATOM 0 HB3 CYS A 1 1.937 1.849 -1.666 1.00 1.00 H new ATOM 13 N ALA A 2 4.843 0.781 -1.678 1.00 1.00 N ATOM 14 CA ALA A 2 6.131 1.455 -1.571 1.00 1.00 C ATOM 15 C ALA A 2 6.610 1.898 -2.944 1.00 1.00 C ATOM 16 O ALA A 2 5.851 1.880 -3.913 1.00 1.00 O ATOM 17 CB ALA A 2 7.158 0.520 -0.937 1.00 1.00 C ATOM 0 H ALA A 2 4.655 0.374 -2.594 1.00 1.00 H new ATOM 0 HA ALA A 2 6.014 2.336 -0.940 1.00 1.00 H new ATOM 0 HB1 ALA A 2 8.118 1.031 -0.861 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.821 0.231 0.058 1.00 1.00 H new ATOM 0 HB3 ALA A 2 7.270 -0.371 -1.555 1.00 1.00 H new ATOM 23 N LYS A 3 7.875 2.289 -3.025 1.00 1.00 N ATOM 24 CA LYS A 3 8.461 2.733 -4.283 1.00 1.00 C ATOM 25 C LYS A 3 9.480 1.712 -4.767 1.00 1.00 C ATOM 26 O LYS A 3 9.611 0.633 -4.190 1.00 1.00 O ATOM 27 CB LYS A 3 9.132 4.091 -4.097 1.00 1.00 C ATOM 28 CG LYS A 3 8.105 5.220 -4.103 1.00 1.00 C ATOM 29 CD LYS A 3 7.872 5.750 -5.514 1.00 1.00 C ATOM 30 CE LYS A 3 6.635 5.117 -6.144 1.00 1.00 C ATOM 31 NZ LYS A 3 5.592 6.141 -6.434 1.00 1.00 N ATOM 0 H LYS A 3 8.517 2.308 -2.232 1.00 1.00 H new ATOM 0 HA LYS A 3 7.671 2.829 -5.028 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.682 4.102 -3.156 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.859 4.253 -4.893 1.00 1.00 H new ATOM 0 HG2 LYS A 3 7.164 4.860 -3.687 1.00 1.00 H new ATOM 0 HG3 LYS A 3 8.449 6.030 -3.460 1.00 1.00 H new ATOM 0 HD2 LYS A 3 7.754 6.833 -5.484 1.00 1.00 H new ATOM 0 HD3 LYS A 3 8.745 5.542 -6.132 1.00 1.00 H new ATOM 0 HE2 LYS A 3 6.914 4.608 -7.066 1.00 1.00 H new ATOM 0 HE3 LYS A 3 6.229 4.361 -5.472 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 4.763 5.681 -6.862 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 5.310 6.609 -5.549 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.974 6.848 -7.094 1.00 1.00 H new ATOM 45 N LYS A 4 10.203 2.056 -5.825 1.00 1.00 N ATOM 46 CA LYS A 4 11.215 1.164 -6.376 1.00 1.00 C ATOM 47 C LYS A 4 12.364 1.002 -5.391 1.00 1.00 C ATOM 48 O LYS A 4 12.611 1.877 -4.563 1.00 1.00 O ATOM 49 CB LYS A 4 11.736 1.720 -7.698 1.00 1.00 C ATOM 50 CG LYS A 4 10.772 1.422 -8.843 1.00 1.00 C ATOM 51 CD LYS A 4 11.499 1.397 -10.185 1.00 1.00 C ATOM 52 CE LYS A 4 11.713 2.808 -10.725 1.00 1.00 C ATOM 53 NZ LYS A 4 10.417 3.455 -11.076 1.00 1.00 N ATOM 0 H LYS A 4 10.108 2.944 -6.318 1.00 1.00 H new ATOM 0 HA LYS A 4 10.764 0.188 -6.554 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.879 2.797 -7.611 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.711 1.286 -7.918 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.286 0.461 -8.672 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.986 2.177 -8.866 1.00 1.00 H new ATOM 0 HD2 LYS A 4 12.462 0.899 -10.070 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.922 0.814 -10.903 1.00 1.00 H new ATOM 0 HE2 LYS A 4 12.233 3.410 -9.980 1.00 1.00 H new ATOM 0 HE3 LYS A 4 12.353 2.769 -11.606 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 10.583 4.209 -11.773 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 9.773 2.745 -11.480 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 9.990 3.863 -10.220 1.00 1.00 H new ATOM 67 N ARG A 5 13.065 -0.122 -5.484 1.00 1.00 N ATOM 68 CA ARG A 5 14.193 -0.397 -4.599 1.00 1.00 C ATOM 69 C ARG A 5 13.706 -0.884 -3.238 1.00 1.00 C ATOM 70 O ARG A 5 14.509 -1.136 -2.338 1.00 1.00 O ATOM 71 CB ARG A 5 15.036 0.864 -4.422 1.00 1.00 C ATOM 72 CG ARG A 5 15.201 1.611 -5.742 1.00 1.00 C ATOM 73 CD ARG A 5 14.636 3.026 -5.650 1.00 1.00 C ATOM 74 NE ARG A 5 15.572 3.985 -6.225 1.00 1.00 N ATOM 75 CZ ARG A 5 15.687 4.148 -7.539 1.00 1.00 C ATOM 76 NH1 ARG A 5 15.011 3.365 -8.367 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.478 5.096 -8.026 1.00 1.00 N ATOM 0 H ARG A 5 12.873 -0.858 -6.163 1.00 1.00 H new ATOM 0 HA ARG A 5 14.801 -1.180 -5.052 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.566 1.518 -3.688 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.017 0.596 -4.028 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.257 1.655 -6.008 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.694 1.065 -6.538 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.683 3.079 -6.176 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.440 3.279 -4.608 1.00 1.00 H new ATOM 0 HE ARG A 5 16.154 4.546 -5.602 1.00 1.00 H new ATOM 0 HH11 ARG A 5 14.401 2.636 -7.996 1.00 1.00 H new ATOM 0 HH12 ARG A 5 15.100 3.491 -9.375 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.999 5.701 -7.391 1.00 1.00 H new ATOM 0 HH22 ARG A 5 16.565 5.219 -9.035 1.00 1.00 H new ATOM 91 N ASN A 6 12.392 -1.016 -3.086 1.00 1.00 N ATOM 92 CA ASN A 6 11.808 -1.472 -1.832 1.00 1.00 C ATOM 93 C ASN A 6 11.685 -2.989 -1.827 1.00 1.00 C ATOM 94 O ASN A 6 10.961 -3.564 -2.637 1.00 1.00 O ATOM 95 CB ASN A 6 10.435 -0.842 -1.640 1.00 1.00 C ATOM 96 CG ASN A 6 10.574 0.621 -1.240 1.00 1.00 C ATOM 97 OD1 ASN A 6 10.241 1.003 -0.118 1.00 1.00 O ATOM 98 ND2 ASN A 6 11.067 1.442 -2.160 1.00 1.00 N ATOM 0 H ASN A 6 11.711 -0.813 -3.818 1.00 1.00 H new ATOM 0 HA ASN A 6 12.460 -1.170 -1.012 1.00 1.00 H new ATOM 0 HB2 ASN A 6 9.860 -0.920 -2.562 1.00 1.00 H new ATOM 0 HB3 ASN A 6 9.883 -1.385 -0.873 1.00 1.00 H new ATOM 0 HD21 ASN A 6 11.183 2.433 -1.949 1.00 1.00 H new ATOM 0 HD22 ASN A 6 11.330 1.081 -3.077 1.00 1.00 H new ATOM 105 N TRP A 7 12.397 -3.633 -0.912 1.00 1.00 N ATOM 106 CA TRP A 7 12.372 -5.085 -0.804 1.00 1.00 C ATOM 107 C TRP A 7 10.954 -5.612 -0.983 1.00 1.00 C ATOM 108 O TRP A 7 9.994 -5.026 -0.484 1.00 1.00 O ATOM 109 CB TRP A 7 12.923 -5.510 0.545 1.00 1.00 C ATOM 110 CG TRP A 7 14.421 -5.497 0.582 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.277 -5.781 -0.447 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.244 -5.179 1.716 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.562 -5.651 0.002 1.00 1.00 N ATOM 114 CE2 TRP A 7 16.579 -5.286 1.314 1.00 1.00 C ATOM 115 CE3 TRP A 7 14.972 -4.815 3.029 1.00 1.00 C ATOM 116 CZ2 TRP A 7 17.630 -5.041 2.183 1.00 1.00 C ATOM 117 CZ3 TRP A 7 16.015 -4.567 3.909 1.00 1.00 C ATOM 118 CH2 TRP A 7 17.335 -4.678 3.489 1.00 1.00 C ATOM 0 H TRP A 7 13.001 -3.171 -0.232 1.00 1.00 H new ATOM 0 HA TRP A 7 12.995 -5.505 -1.593 1.00 1.00 H new ATOM 0 HB2 TRP A 7 12.538 -4.844 1.317 1.00 1.00 H new ATOM 0 HB3 TRP A 7 12.565 -6.512 0.781 1.00 1.00 H new ATOM 0 HD1 TRP A 7 14.986 -6.062 -1.448 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.394 -5.806 -0.568 1.00 1.00 H new ATOM 0 HE3 TRP A 7 13.949 -4.725 3.364 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 18.654 -5.130 1.852 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 15.799 -4.285 4.929 1.00 1.00 H new ATOM 0 HH2 TRP A 7 18.137 -4.480 4.185 1.00 1.00 H new ATOM 129 N CYS A 8 10.829 -6.724 -1.701 1.00 1.00 N ATOM 130 CA CYS A 8 9.529 -7.337 -1.951 1.00 1.00 C ATOM 131 C CYS A 8 8.768 -7.511 -0.644 1.00 1.00 C ATOM 132 O CYS A 8 7.794 -6.804 -0.381 1.00 1.00 O ATOM 133 CB CYS A 8 9.716 -8.691 -2.630 1.00 1.00 C ATOM 134 SG CYS A 8 8.172 -9.351 -3.279 1.00 1.00 S ATOM 0 H CYS A 8 11.615 -7.220 -2.121 1.00 1.00 H new ATOM 0 HA CYS A 8 8.953 -6.685 -2.607 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.435 -8.591 -3.443 1.00 1.00 H new ATOM 0 HB3 CYS A 8 10.138 -9.398 -1.916 1.00 1.00 H new ATOM 139 N GLY A 9 9.220 -8.455 0.175 1.00 1.00 N ATOM 140 CA GLY A 9 8.587 -8.727 1.461 1.00 1.00 C ATOM 141 C GLY A 9 7.146 -9.181 1.268 1.00 1.00 C ATOM 142 O GLY A 9 6.576 -9.017 0.190 1.00 1.00 O ATOM 0 H GLY A 9 10.025 -9.047 -0.030 1.00 1.00 H new ATOM 0 HA2 GLY A 9 9.148 -9.496 1.992 1.00 1.00 H new ATOM 0 HA3 GLY A 9 8.611 -7.830 2.080 1.00 1.00 H new ATOM 146 N LYS A 10 6.562 -9.751 2.316 1.00 1.00 N ATOM 147 CA LYS A 10 5.184 -10.229 2.258 1.00 1.00 C ATOM 148 C LYS A 10 4.272 -9.155 1.676 1.00 1.00 C ATOM 149 O LYS A 10 4.585 -7.965 1.736 1.00 1.00 O ATOM 150 CB LYS A 10 4.707 -10.624 3.654 1.00 1.00 C ATOM 151 CG LYS A 10 4.870 -12.125 3.886 1.00 1.00 C ATOM 152 CD LYS A 10 3.527 -12.793 4.168 1.00 1.00 C ATOM 153 CE LYS A 10 2.824 -13.192 2.874 1.00 1.00 C ATOM 154 NZ LYS A 10 1.371 -13.437 3.101 1.00 1.00 N ATOM 0 H LYS A 10 7.020 -9.894 3.216 1.00 1.00 H new ATOM 0 HA LYS A 10 5.146 -11.105 1.610 1.00 1.00 H new ATOM 0 HB2 LYS A 10 5.274 -10.073 4.405 1.00 1.00 H new ATOM 0 HB3 LYS A 10 3.660 -10.345 3.777 1.00 1.00 H new ATOM 0 HG2 LYS A 10 5.329 -12.583 3.010 1.00 1.00 H new ATOM 0 HG3 LYS A 10 5.546 -12.294 4.725 1.00 1.00 H new ATOM 0 HD2 LYS A 10 3.681 -13.676 4.788 1.00 1.00 H new ATOM 0 HD3 LYS A 10 2.892 -12.112 4.735 1.00 1.00 H new ATOM 0 HE2 LYS A 10 2.951 -12.405 2.131 1.00 1.00 H new ATOM 0 HE3 LYS A 10 3.288 -14.091 2.468 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 0.920 -13.706 2.203 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 1.252 -14.205 3.792 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 0.926 -12.571 3.466 1.00 1.00 H new ATOM 168 N THR A 11 3.147 -9.582 1.107 1.00 1.00 N ATOM 169 CA THR A 11 2.186 -8.658 0.506 1.00 1.00 C ATOM 170 C THR A 11 2.565 -8.368 -0.942 1.00 1.00 C ATOM 171 O THR A 11 1.705 -8.326 -1.821 1.00 1.00 O ATOM 172 CB THR A 11 2.138 -7.358 1.306 1.00 1.00 C ATOM 173 OG1 THR A 11 2.299 -7.633 2.688 1.00 1.00 O ATOM 174 CG2 THR A 11 0.827 -6.616 1.068 1.00 1.00 C ATOM 0 H THR A 11 2.877 -10.564 1.049 1.00 1.00 H new ATOM 0 HA THR A 11 1.199 -9.120 0.523 1.00 1.00 H new ATOM 0 HB THR A 11 2.955 -6.720 0.969 1.00 1.00 H new ATOM 0 HG1 THR A 11 3.220 -7.431 2.957 1.00 1.00 H new ATOM 0 HG21 THR A 11 0.820 -5.694 1.650 1.00 1.00 H new ATOM 0 HG22 THR A 11 0.731 -6.377 0.009 1.00 1.00 H new ATOM 0 HG23 THR A 11 -0.008 -7.245 1.375 1.00 1.00 H new ATOM 182 N GLU A 12 3.858 -8.171 -1.183 1.00 1.00 N ATOM 183 CA GLU A 12 4.356 -7.888 -2.526 1.00 1.00 C ATOM 184 C GLU A 12 3.355 -7.038 -3.297 1.00 1.00 C ATOM 185 O GLU A 12 3.038 -7.327 -4.452 1.00 1.00 O ATOM 186 CB GLU A 12 4.610 -9.196 -3.268 1.00 1.00 C ATOM 187 CG GLU A 12 3.302 -9.937 -3.533 1.00 1.00 C ATOM 188 CD GLU A 12 3.439 -10.830 -4.758 1.00 1.00 C ATOM 189 OE1 GLU A 12 3.926 -11.972 -4.612 1.00 1.00 O ATOM 190 OE2 GLU A 12 3.055 -10.389 -5.861 1.00 1.00 O ATOM 0 H GLU A 12 4.581 -8.202 -0.464 1.00 1.00 H new ATOM 0 HA GLU A 12 5.291 -7.334 -2.444 1.00 1.00 H new ATOM 0 HB2 GLU A 12 5.114 -8.991 -4.213 1.00 1.00 H new ATOM 0 HB3 GLU A 12 5.278 -9.827 -2.682 1.00 1.00 H new ATOM 0 HG2 GLU A 12 3.035 -10.539 -2.664 1.00 1.00 H new ATOM 0 HG3 GLU A 12 2.495 -9.221 -3.685 1.00 1.00 H new ATOM 197 N ASP A 13 2.856 -5.988 -2.652 1.00 1.00 N ATOM 198 CA ASP A 13 1.887 -5.095 -3.278 1.00 1.00 C ATOM 199 C ASP A 13 2.516 -3.738 -3.560 1.00 1.00 C ATOM 200 O ASP A 13 2.060 -2.714 -3.051 1.00 1.00 O ATOM 201 CB ASP A 13 0.673 -4.922 -2.369 1.00 1.00 C ATOM 202 CG ASP A 13 1.068 -4.181 -1.097 1.00 1.00 C ATOM 203 OD1 ASP A 13 1.945 -4.684 -0.363 1.00 1.00 O ATOM 204 OD2 ASP A 13 0.500 -3.100 -0.838 1.00 1.00 O ATOM 0 H ASP A 13 3.107 -5.735 -1.696 1.00 1.00 H new ATOM 0 HA ASP A 13 1.570 -5.537 -4.222 1.00 1.00 H new ATOM 0 HB2 ASP A 13 -0.107 -4.369 -2.893 1.00 1.00 H new ATOM 0 HB3 ASP A 13 0.257 -5.897 -2.116 1.00 1.00 H new ATOM 209 N CYS A 14 3.563 -3.732 -4.379 1.00 1.00 N ATOM 210 CA CYS A 14 4.248 -2.493 -4.731 1.00 1.00 C ATOM 211 C CYS A 14 3.301 -1.573 -5.479 1.00 1.00 C ATOM 212 O CYS A 14 2.149 -1.924 -5.734 1.00 1.00 O ATOM 213 CB CYS A 14 5.473 -2.787 -5.593 1.00 1.00 C ATOM 214 SG CYS A 14 6.468 -4.140 -4.943 1.00 1.00 S ATOM 0 H CYS A 14 3.955 -4.569 -4.811 1.00 1.00 H new ATOM 0 HA CYS A 14 4.575 -2.003 -3.814 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.150 -3.032 -6.605 1.00 1.00 H new ATOM 0 HB3 CYS A 14 6.088 -1.890 -5.663 1.00 1.00 H new ATOM 219 N CYS A 15 3.787 -0.386 -5.815 1.00 1.00 N ATOM 220 CA CYS A 15 2.976 0.598 -6.518 1.00 1.00 C ATOM 221 C CYS A 15 3.189 0.481 -8.023 1.00 1.00 C ATOM 222 O CYS A 15 4.214 0.909 -8.555 1.00 1.00 O ATOM 223 CB CYS A 15 3.335 1.999 -6.024 1.00 1.00 C ATOM 224 SG CYS A 15 2.690 2.326 -4.368 1.00 1.00 S ATOM 0 H CYS A 15 4.739 -0.081 -5.612 1.00 1.00 H new ATOM 0 HA CYS A 15 1.922 0.412 -6.313 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.419 2.114 -6.019 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.939 2.740 -6.719 1.00 1.00 H new ATOM 229 N CYS A 16 2.212 -0.116 -8.704 1.00 1.00 N ATOM 230 CA CYS A 16 2.288 -0.310 -10.149 1.00 1.00 C ATOM 231 C CYS A 16 2.920 0.898 -10.824 1.00 1.00 C ATOM 232 O CYS A 16 2.801 2.027 -10.347 1.00 1.00 O ATOM 233 CB CYS A 16 0.894 -0.563 -10.726 1.00 1.00 C ATOM 234 SG CYS A 16 -0.373 0.480 -9.980 1.00 1.00 S ATOM 0 H CYS A 16 1.358 -0.474 -8.276 1.00 1.00 H new ATOM 0 HA CYS A 16 2.914 -1.181 -10.342 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.914 -0.388 -11.802 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.629 -1.610 -10.578 1.00 1.00 H new ATOM 239 N PRO A 17 3.604 0.664 -11.953 1.00 1.00 N ATOM 240 CA PRO A 17 3.749 -0.681 -12.527 1.00 1.00 C ATOM 241 C PRO A 17 4.799 -1.508 -11.794 1.00 1.00 C ATOM 242 O PRO A 17 5.152 -2.605 -12.227 1.00 1.00 O ATOM 243 CB PRO A 17 4.173 -0.422 -13.965 1.00 1.00 C ATOM 244 CG PRO A 17 4.823 0.924 -13.958 1.00 1.00 C ATOM 245 CD PRO A 17 4.289 1.683 -12.763 1.00 1.00 C ATOM 0 HA PRO A 17 2.827 -1.257 -12.449 1.00 1.00 H new ATOM 0 HB2 PRO A 17 4.864 -1.189 -14.314 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.314 -0.439 -14.636 1.00 1.00 H new ATOM 0 HG2 PRO A 17 5.907 0.826 -13.896 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.604 1.460 -14.881 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.094 2.159 -12.203 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.603 2.473 -13.069 1.00 1.00 H new ATOM 253 N MET A 18 5.295 -0.976 -10.680 1.00 1.00 N ATOM 254 CA MET A 18 6.304 -1.664 -9.886 1.00 1.00 C ATOM 255 C MET A 18 5.814 -3.049 -9.490 1.00 1.00 C ATOM 256 O MET A 18 4.753 -3.193 -8.883 1.00 1.00 O ATOM 257 CB MET A 18 6.614 -0.846 -8.640 1.00 1.00 C ATOM 258 CG MET A 18 7.383 0.424 -8.988 1.00 1.00 C ATOM 259 SD MET A 18 8.065 1.231 -7.532 1.00 1.00 S ATOM 260 CE MET A 18 6.593 1.381 -6.507 1.00 1.00 C ATOM 0 H MET A 18 5.013 -0.069 -10.308 1.00 1.00 H new ATOM 0 HA MET A 18 7.210 -1.775 -10.482 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.685 -0.584 -8.134 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.198 -1.448 -7.943 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.191 0.179 -9.677 1.00 1.00 H new ATOM 0 HG3 MET A 18 6.720 1.116 -9.507 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.404 2.433 -6.294 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.738 0.958 -7.034 1.00 1.00 H new ATOM 0 HE3 MET A 18 6.745 0.843 -5.571 1.00 1.00 H new ATOM 270 N LYS A 19 6.594 -4.067 -9.834 1.00 1.00 N ATOM 271 CA LYS A 19 6.241 -5.445 -9.512 1.00 1.00 C ATOM 272 C LYS A 19 7.389 -6.123 -8.778 1.00 1.00 C ATOM 273 O LYS A 19 8.559 -5.876 -9.071 1.00 1.00 O ATOM 274 CB LYS A 19 5.914 -6.213 -10.790 1.00 1.00 C ATOM 275 CG LYS A 19 7.119 -6.271 -11.723 1.00 1.00 C ATOM 276 CD LYS A 19 7.309 -7.674 -12.294 1.00 1.00 C ATOM 277 CE LYS A 19 6.121 -8.083 -13.158 1.00 1.00 C ATOM 278 NZ LYS A 19 5.259 -9.077 -12.457 1.00 1.00 N ATOM 0 H LYS A 19 7.476 -3.964 -10.336 1.00 1.00 H new ATOM 0 HA LYS A 19 5.363 -5.441 -8.866 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.597 -7.225 -10.538 1.00 1.00 H new ATOM 0 HB3 LYS A 19 5.078 -5.735 -11.301 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.986 -5.559 -12.538 1.00 1.00 H new ATOM 0 HG3 LYS A 19 8.016 -5.972 -11.181 1.00 1.00 H new ATOM 0 HD2 LYS A 19 8.222 -7.707 -12.888 1.00 1.00 H new ATOM 0 HD3 LYS A 19 7.432 -8.388 -11.479 1.00 1.00 H new ATOM 0 HE2 LYS A 19 5.532 -7.202 -13.411 1.00 1.00 H new ATOM 0 HE3 LYS A 19 6.479 -8.507 -14.096 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 4.727 -9.631 -13.158 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 5.854 -9.715 -11.891 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 4.594 -8.579 -11.832 1.00 1.00 H new ATOM 292 N CYS A 20 7.048 -6.980 -7.821 1.00 1.00 N ATOM 293 CA CYS A 20 8.054 -7.695 -7.045 1.00 1.00 C ATOM 294 C CYS A 20 9.019 -8.416 -7.977 1.00 1.00 C ATOM 295 O CYS A 20 8.680 -9.445 -8.562 1.00 1.00 O ATOM 296 CB CYS A 20 7.380 -8.699 -6.116 1.00 1.00 C ATOM 297 SG CYS A 20 8.569 -9.715 -5.226 1.00 1.00 S ATOM 0 H CYS A 20 6.085 -7.196 -7.565 1.00 1.00 H new ATOM 0 HA CYS A 20 8.613 -6.976 -6.445 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.755 -8.165 -5.400 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.720 -9.342 -6.698 1.00 1.00 H new ATOM 302 N VAL A 21 10.220 -7.867 -8.115 1.00 1.00 N ATOM 303 CA VAL A 21 11.236 -8.455 -8.983 1.00 1.00 C ATOM 304 C VAL A 21 12.306 -9.157 -8.156 1.00 1.00 C ATOM 305 O VAL A 21 12.435 -8.920 -6.954 1.00 1.00 O ATOM 306 CB VAL A 21 11.870 -7.368 -9.846 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.802 -7.981 -10.886 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.788 -6.533 -10.527 1.00 1.00 C ATOM 0 H VAL A 21 10.515 -7.015 -7.637 1.00 1.00 H new ATOM 0 HA VAL A 21 10.760 -9.193 -9.628 1.00 1.00 H new ATOM 0 HB VAL A 21 12.459 -6.716 -9.200 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.244 -7.189 -11.491 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.593 -8.537 -10.383 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.236 -8.656 -11.529 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.255 -5.762 -11.139 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.176 -7.176 -11.159 1.00 1.00 H new ATOM 0 HG23 VAL A 21 10.160 -6.064 -9.770 1.00 1.00 H new ATOM 318 N TYR A 22 13.073 -10.022 -8.814 1.00 1.00 N ATOM 319 CA TYR A 22 14.137 -10.770 -8.157 1.00 1.00 C ATOM 320 C TYR A 22 15.489 -10.163 -8.499 1.00 1.00 C ATOM 321 O TYR A 22 15.662 -9.577 -9.569 1.00 1.00 O ATOM 322 CB TYR A 22 14.094 -12.227 -8.609 1.00 1.00 C ATOM 323 CG TYR A 22 14.811 -13.160 -7.666 1.00 1.00 C ATOM 324 CD1 TYR A 22 16.190 -13.116 -7.557 1.00 1.00 C ATOM 325 CD2 TYR A 22 14.088 -14.067 -6.908 1.00 1.00 C ATOM 326 CE1 TYR A 22 16.845 -13.975 -6.692 1.00 1.00 C ATOM 327 CE2 TYR A 22 14.746 -14.927 -6.044 1.00 1.00 C ATOM 328 CZ TYR A 22 16.120 -14.876 -5.940 1.00 1.00 C ATOM 329 OH TYR A 22 16.772 -15.731 -5.081 1.00 1.00 O ATOM 0 H TYR A 22 12.975 -10.222 -9.809 1.00 1.00 H new ATOM 0 HA TYR A 22 13.992 -10.723 -7.078 1.00 1.00 H new ATOM 0 HB2 TYR A 22 13.055 -12.542 -8.702 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.541 -12.307 -9.600 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.756 -12.411 -8.148 1.00 1.00 H new ATOM 0 HD2 TYR A 22 13.012 -14.103 -6.991 1.00 1.00 H new ATOM 0 HE1 TYR A 22 17.921 -13.940 -6.606 1.00 1.00 H new ATOM 0 HE2 TYR A 22 14.184 -15.636 -5.453 1.00 1.00 H new ATOM 0 HH TYR A 22 17.592 -15.305 -4.756 1.00 1.00 H new ATOM 339 N ALA A 23 16.447 -10.303 -7.593 1.00 1.00 N ATOM 340 CA ALA A 23 17.782 -9.765 -7.811 1.00 1.00 C ATOM 341 C ALA A 23 18.787 -10.904 -7.985 1.00 1.00 C ATOM 342 O ALA A 23 18.806 -11.565 -9.024 1.00 1.00 O ATOM 343 CB ALA A 23 18.176 -8.864 -6.642 1.00 1.00 C ATOM 0 H ALA A 23 16.325 -10.784 -6.702 1.00 1.00 H new ATOM 0 HA ALA A 23 17.784 -9.168 -8.723 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.176 -8.465 -6.811 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.466 -8.041 -6.561 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.168 -9.442 -5.718 1.00 1.00 H new ATOM 349 N TRP A 24 19.617 -11.141 -6.969 1.00 1.00 N ATOM 350 CA TRP A 24 20.610 -12.210 -7.023 1.00 1.00 C ATOM 351 C TRP A 24 21.016 -12.610 -5.614 1.00 1.00 C ATOM 352 O TRP A 24 20.689 -13.701 -5.147 1.00 1.00 O ATOM 353 CB TRP A 24 21.837 -11.761 -7.817 1.00 1.00 C ATOM 354 CG TRP A 24 22.017 -10.272 -7.829 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.235 -9.352 -8.472 1.00 1.00 C ATOM 356 CD2 TRP A 24 23.064 -9.524 -7.173 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.739 -8.104 -8.239 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.849 -8.169 -7.455 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.155 -9.871 -6.374 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.682 -7.175 -6.968 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.994 -8.880 -5.884 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.759 -7.544 -6.178 1.00 1.00 C ATOM 0 H TRP A 24 19.620 -10.607 -6.100 1.00 1.00 H new ATOM 0 HA TRP A 24 20.170 -13.071 -7.525 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.727 -12.225 -7.392 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.749 -12.119 -8.843 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.362 -9.576 -9.067 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.337 -7.240 -8.604 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.346 -10.908 -6.138 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.496 -6.136 -7.199 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.838 -9.151 -5.268 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.421 -6.785 -5.788 1.00 1.00 H new ATOM 373 N TYR A 25 21.722 -11.714 -4.935 1.00 1.00 N ATOM 374 CA TYR A 25 22.167 -11.956 -3.574 1.00 1.00 C ATOM 375 C TYR A 25 21.080 -11.551 -2.583 1.00 1.00 C ATOM 376 O TYR A 25 21.333 -11.421 -1.385 1.00 1.00 O ATOM 377 CB TYR A 25 23.447 -11.167 -3.307 1.00 1.00 C ATOM 378 CG TYR A 25 23.189 -9.770 -2.791 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.591 -8.827 -3.610 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.548 -9.432 -1.497 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.354 -7.548 -3.134 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.311 -8.152 -1.024 1.00 1.00 C ATOM 383 CZ TYR A 25 22.715 -7.217 -1.844 1.00 1.00 C ATOM 384 OH TYR A 25 22.479 -5.946 -1.373 1.00 1.00 O ATOM 0 H TYR A 25 21.999 -10.807 -5.311 1.00 1.00 H new ATOM 0 HA TYR A 25 22.370 -13.020 -3.448 1.00 1.00 H new ATOM 0 HB2 TYR A 25 24.055 -11.708 -2.582 1.00 1.00 H new ATOM 0 HB3 TYR A 25 24.027 -11.106 -4.228 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.310 -9.089 -4.619 1.00 1.00 H new ATOM 0 HD2 TYR A 25 24.013 -10.167 -0.856 1.00 1.00 H new ATOM 0 HE1 TYR A 25 21.888 -6.811 -3.771 1.00 1.00 H new ATOM 0 HE2 TYR A 25 23.592 -7.887 -0.016 1.00 1.00 H new ATOM 0 HH TYR A 25 22.791 -5.877 -0.447 1.00 1.00 H new ATOM 394 N ASN A 26 19.870 -11.346 -3.095 1.00 1.00 N ATOM 395 CA ASN A 26 18.741 -10.948 -2.269 1.00 1.00 C ATOM 396 C ASN A 26 17.455 -11.519 -2.842 1.00 1.00 C ATOM 397 O ASN A 26 16.821 -10.904 -3.697 1.00 1.00 O ATOM 398 CB ASN A 26 18.646 -9.426 -2.215 1.00 1.00 C ATOM 399 CG ASN A 26 19.363 -8.892 -0.984 1.00 1.00 C ATOM 400 OD1 ASN A 26 19.225 -9.434 0.113 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.131 -7.824 -1.165 1.00 1.00 N ATOM 0 H ASN A 26 19.648 -11.451 -4.085 1.00 1.00 H new ATOM 0 HA ASN A 26 18.888 -11.334 -1.260 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.086 -8.996 -3.115 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.600 -9.121 -2.195 1.00 1.00 H new ATOM 0 HD21 ASN A 26 20.636 -7.420 -0.377 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.216 -7.408 -2.092 1.00 1.00 H new ATOM 408 N GLU A 27 17.080 -12.699 -2.374 1.00 1.00 N ATOM 409 CA GLU A 27 15.866 -13.357 -2.844 1.00 1.00 C ATOM 410 C GLU A 27 14.648 -12.489 -2.548 1.00 1.00 C ATOM 411 O GLU A 27 13.631 -12.577 -3.236 1.00 1.00 O ATOM 412 CB GLU A 27 15.710 -14.717 -2.174 1.00 1.00 C ATOM 413 CG GLU A 27 14.385 -15.369 -2.559 1.00 1.00 C ATOM 414 CD GLU A 27 14.116 -16.580 -1.677 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.340 -16.486 -0.451 1.00 1.00 O ATOM 416 OE2 GLU A 27 13.682 -17.622 -2.212 1.00 1.00 O ATOM 0 H GLU A 27 17.598 -13.223 -1.668 1.00 1.00 H new ATOM 0 HA GLU A 27 15.944 -13.501 -3.922 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.536 -15.366 -2.464 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.761 -14.601 -1.091 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.574 -14.648 -2.456 1.00 1.00 H new ATOM 0 HG3 GLU A 27 14.411 -15.672 -3.606 1.00 1.00 H new ATOM 423 N GLN A 28 14.758 -11.649 -1.522 1.00 1.00 N ATOM 424 CA GLN A 28 13.667 -10.764 -1.137 1.00 1.00 C ATOM 425 C GLN A 28 13.327 -9.814 -2.281 1.00 1.00 C ATOM 426 O GLN A 28 12.279 -9.168 -2.275 1.00 1.00 O ATOM 427 CB GLN A 28 14.058 -9.973 0.108 1.00 1.00 C ATOM 428 CG GLN A 28 15.247 -9.054 -0.158 1.00 1.00 C ATOM 429 CD GLN A 28 15.801 -8.520 1.157 1.00 1.00 C ATOM 430 OE1 GLN A 28 15.142 -7.747 1.852 1.00 1.00 O ATOM 431 NE2 GLN A 28 17.014 -8.936 1.502 1.00 1.00 N ATOM 0 H GLN A 28 15.593 -11.564 -0.943 1.00 1.00 H new ATOM 0 HA GLN A 28 12.786 -11.365 -0.913 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.208 -9.380 0.444 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.305 -10.663 0.915 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.024 -9.598 -0.695 1.00 1.00 H new ATOM 0 HG3 GLN A 28 14.940 -8.225 -0.796 1.00 1.00 H new ATOM 0 HE21 GLN A 28 17.525 -9.577 0.895 1.00 1.00 H new ATOM 0 HE22 GLN A 28 17.435 -8.614 2.374 1.00 1.00 H new ATOM 440 N GLY A 29 14.219 -9.741 -3.264 1.00 1.00 N ATOM 441 CA GLY A 29 14.024 -8.881 -4.425 1.00 1.00 C ATOM 442 C GLY A 29 13.552 -7.496 -4.007 1.00 1.00 C ATOM 443 O GLY A 29 13.604 -7.139 -2.829 1.00 1.00 O ATOM 0 H GLY A 29 15.090 -10.272 -3.279 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.958 -8.798 -4.981 1.00 1.00 H new ATOM 0 HA3 GLY A 29 13.292 -9.331 -5.096 1.00 1.00 H new ATOM 447 N SER A 30 13.091 -6.721 -4.981 1.00 1.00 N ATOM 448 CA SER A 30 12.606 -5.370 -4.721 1.00 1.00 C ATOM 449 C SER A 30 11.588 -4.961 -5.773 1.00 1.00 C ATOM 450 O SER A 30 11.489 -5.581 -6.831 1.00 1.00 O ATOM 451 CB SER A 30 13.770 -4.386 -4.715 1.00 1.00 C ATOM 452 OG SER A 30 14.697 -4.710 -5.742 1.00 1.00 O ATOM 0 H SER A 30 13.043 -7.005 -5.960 1.00 1.00 H new ATOM 0 HA SER A 30 12.125 -5.357 -3.743 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.398 -3.372 -4.859 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.268 -4.408 -3.746 1.00 1.00 H new ATOM 0 HG SER A 30 15.438 -4.069 -5.728 1.00 1.00 H new ATOM 458 N CYS A 31 10.834 -3.911 -5.474 1.00 1.00 N ATOM 459 CA CYS A 31 9.819 -3.409 -6.385 1.00 1.00 C ATOM 460 C CYS A 31 10.472 -2.686 -7.554 1.00 1.00 C ATOM 461 O CYS A 31 11.204 -1.714 -7.366 1.00 1.00 O ATOM 462 CB CYS A 31 8.890 -2.460 -5.638 1.00 1.00 C ATOM 463 SG CYS A 31 8.119 -3.237 -4.205 1.00 1.00 S ATOM 0 H CYS A 31 10.909 -3.389 -4.601 1.00 1.00 H new ATOM 0 HA CYS A 31 9.242 -4.248 -6.774 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.453 -1.585 -5.314 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.114 -2.106 -6.317 1.00 1.00 H new ATOM 468 N GLN A 32 10.206 -3.165 -8.764 1.00 1.00 N ATOM 469 CA GLN A 32 10.768 -2.563 -9.967 1.00 1.00 C ATOM 470 C GLN A 32 9.800 -2.705 -11.132 1.00 1.00 C ATOM 471 O GLN A 32 9.332 -3.803 -11.433 1.00 1.00 O ATOM 472 CB GLN A 32 12.098 -3.229 -10.310 1.00 1.00 C ATOM 473 CG GLN A 32 13.224 -2.711 -9.421 1.00 1.00 C ATOM 474 CD GLN A 32 14.519 -3.449 -9.728 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.654 -4.076 -10.779 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.476 -3.375 -8.811 1.00 1.00 N ATOM 0 H GLN A 32 9.604 -3.970 -8.938 1.00 1.00 H new ATOM 0 HA GLN A 32 10.937 -1.502 -9.781 1.00 1.00 H new ATOM 0 HB2 GLN A 32 12.007 -4.309 -10.193 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.342 -3.041 -11.356 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.360 -1.641 -9.581 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.960 -2.846 -8.372 1.00 1.00 H new ATOM 0 HE21 GLN A 32 15.321 -2.844 -7.954 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.366 -3.849 -8.963 1.00 1.00 H new ATOM 485 N SER A 33 9.503 -1.588 -11.788 1.00 1.00 N ATOM 486 CA SER A 33 8.591 -1.588 -12.923 1.00 1.00 C ATOM 487 C SER A 33 9.112 -2.518 -14.012 1.00 1.00 C ATOM 488 O SER A 33 10.282 -2.898 -14.006 1.00 1.00 O ATOM 489 CB SER A 33 8.445 -0.174 -13.471 1.00 1.00 C ATOM 490 OG SER A 33 9.554 0.151 -14.299 1.00 1.00 O ATOM 0 H SER A 33 9.882 -0.671 -11.552 1.00 1.00 H new ATOM 0 HA SER A 33 7.615 -1.944 -12.593 1.00 1.00 H new ATOM 0 HB2 SER A 33 7.520 -0.091 -14.042 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.376 0.537 -12.648 1.00 1.00 H new ATOM 0 HG SER A 33 9.447 1.061 -14.646 1.00 1.00 H new ATOM 496 N THR A 34 8.239 -2.881 -14.946 1.00 1.00 N ATOM 497 CA THR A 34 8.614 -3.767 -16.038 1.00 1.00 C ATOM 498 C THR A 34 7.888 -3.376 -17.319 1.00 1.00 C ATOM 499 O THR A 34 6.823 -2.762 -17.278 1.00 1.00 O ATOM 500 CB THR A 34 8.284 -5.212 -15.677 1.00 1.00 C ATOM 501 OG1 THR A 34 6.934 -5.309 -15.252 1.00 1.00 O ATOM 502 CG2 THR A 34 9.213 -5.727 -14.582 1.00 1.00 C ATOM 0 H THR A 34 7.267 -2.574 -14.967 1.00 1.00 H new ATOM 0 HA THR A 34 9.687 -3.675 -16.203 1.00 1.00 H new ATOM 0 HB THR A 34 8.428 -5.828 -16.565 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.682 -6.253 -15.177 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.957 -6.759 -14.343 1.00 1.00 H new ATOM 0 HG22 THR A 34 10.245 -5.680 -14.929 1.00 1.00 H new ATOM 0 HG23 THR A 34 9.102 -5.110 -13.690 1.00 1.00 H new ATOM 510 N ILE A 35 8.476 -3.739 -18.455 1.00 1.00 N ATOM 511 CA ILE A 35 7.890 -3.434 -19.752 1.00 1.00 C ATOM 512 C ILE A 35 6.529 -4.104 -19.886 1.00 1.00 C ATOM 513 O ILE A 35 5.582 -3.506 -20.396 1.00 1.00 O ATOM 514 CB ILE A 35 8.832 -3.900 -20.856 1.00 1.00 C ATOM 515 CG1 ILE A 35 9.952 -2.886 -21.035 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.087 -4.100 -22.174 1.00 1.00 C ATOM 517 CD1 ILE A 35 9.464 -1.679 -21.831 1.00 1.00 C ATOM 0 H ILE A 35 9.360 -4.246 -18.501 1.00 1.00 H new ATOM 0 HA ILE A 35 7.747 -2.357 -19.841 1.00 1.00 H new ATOM 0 HB ILE A 35 9.254 -4.861 -20.563 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.315 -2.562 -20.060 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.792 -3.352 -21.550 1.00 1.00 H new ATOM 0 HG21 ILE A 35 8.787 -4.432 -22.941 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.309 -4.852 -22.042 1.00 1.00 H new ATOM 0 HG23 ILE A 35 7.632 -3.158 -22.481 1.00 1.00 H new ATOM 0 HD11 ILE A 35 10.280 -0.966 -21.948 1.00 1.00 H new ATOM 0 HD12 ILE A 35 9.124 -2.005 -22.814 1.00 1.00 H new ATOM 0 HD13 ILE A 35 8.639 -1.203 -21.301 1.00 1.00 H new ATOM 529 N SER A 36 6.434 -5.344 -19.420 1.00 1.00 N ATOM 530 CA SER A 36 5.184 -6.084 -19.481 1.00 1.00 C ATOM 531 C SER A 36 4.140 -5.390 -18.617 1.00 1.00 C ATOM 532 O SER A 36 2.938 -5.587 -18.794 1.00 1.00 O ATOM 533 CB SER A 36 5.401 -7.511 -18.993 1.00 1.00 C ATOM 534 OG SER A 36 5.412 -7.552 -17.573 1.00 1.00 O ATOM 0 H SER A 36 7.208 -5.856 -18.997 1.00 1.00 H new ATOM 0 HA SER A 36 4.833 -6.115 -20.512 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.611 -8.157 -19.376 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.344 -7.896 -19.382 1.00 1.00 H new ATOM 0 HG SER A 36 5.550 -8.475 -17.273 1.00 1.00 H new ATOM 540 N ALA A 37 4.615 -4.566 -17.687 1.00 1.00 N ATOM 541 CA ALA A 37 3.734 -3.828 -16.791 1.00 1.00 C ATOM 542 C ALA A 37 2.934 -2.796 -17.574 1.00 1.00 C ATOM 543 O ALA A 37 1.953 -2.248 -17.074 1.00 1.00 O ATOM 544 CB ALA A 37 4.554 -3.139 -15.704 1.00 1.00 C ATOM 0 H ALA A 37 5.609 -4.393 -17.535 1.00 1.00 H new ATOM 0 HA ALA A 37 3.042 -4.528 -16.323 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.888 -2.590 -15.039 1.00 1.00 H new ATOM 0 HB2 ALA A 37 5.102 -3.888 -15.132 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.259 -2.447 -16.164 1.00 1.00 H new ATOM 550 N LEU A 38 3.358 -2.540 -18.807 1.00 1.00 N ATOM 551 CA LEU A 38 2.683 -1.583 -19.667 1.00 1.00 C ATOM 552 C LEU A 38 1.264 -2.054 -19.949 1.00 1.00 C ATOM 553 O LEU A 38 0.347 -1.246 -20.100 1.00 1.00 O ATOM 554 CB LEU A 38 3.454 -1.430 -20.973 1.00 1.00 C ATOM 555 CG LEU A 38 4.778 -0.706 -20.750 1.00 1.00 C ATOM 556 CD1 LEU A 38 5.578 -0.635 -22.047 1.00 1.00 C ATOM 557 CD2 LEU A 38 4.533 0.697 -20.200 1.00 1.00 C ATOM 0 H LEU A 38 4.171 -2.986 -19.232 1.00 1.00 H new ATOM 0 HA LEU A 38 2.641 -0.616 -19.165 1.00 1.00 H new ATOM 0 HB2 LEU A 38 3.642 -2.413 -21.405 1.00 1.00 H new ATOM 0 HB3 LEU A 38 2.850 -0.876 -21.692 1.00 1.00 H new ATOM 0 HG LEU A 38 5.357 -1.270 -20.019 1.00 1.00 H new ATOM 0 HD11 LEU A 38 6.519 -0.115 -21.866 1.00 1.00 H new ATOM 0 HD12 LEU A 38 5.784 -1.644 -22.403 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.004 -0.095 -22.800 1.00 1.00 H new ATOM 0 HD21 LEU A 38 5.488 1.200 -20.047 1.00 1.00 H new ATOM 0 HD22 LEU A 38 3.933 1.266 -20.910 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.003 0.628 -19.250 1.00 1.00 H new ATOM 569 N TRP A 39 1.089 -3.371 -20.008 1.00 1.00 N ATOM 570 CA TRP A 39 -0.220 -3.957 -20.260 1.00 1.00 C ATOM 571 C TRP A 39 -1.168 -3.597 -19.125 1.00 1.00 C ATOM 572 O TRP A 39 -2.388 -3.611 -19.287 1.00 1.00 O ATOM 573 CB TRP A 39 -0.098 -5.475 -20.384 1.00 1.00 C ATOM 574 CG TRP A 39 1.214 -5.898 -20.972 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.895 -7.057 -20.714 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.015 -5.160 -21.921 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.049 -7.061 -21.446 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.156 -5.926 -22.190 1.00 1.00 C ATOM 579 CE3 TRP A 39 1.874 -3.930 -22.564 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.139 -5.499 -23.068 1.00 1.00 C ATOM 581 CZ3 TRP A 39 2.855 -3.496 -23.446 1.00 1.00 C ATOM 582 CH2 TRP A 39 3.977 -4.275 -23.696 1.00 1.00 C ATOM 0 H TRP A 39 1.839 -4.051 -19.884 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.617 -3.561 -21.195 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.214 -5.927 -19.399 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.910 -5.852 -21.006 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.573 -7.839 -20.043 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.738 -7.813 -21.436 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.005 -3.317 -22.376 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.011 -6.106 -23.258 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 2.744 -2.543 -23.942 1.00 1.00 H new ATOM 0 HH2 TRP A 39 4.730 -3.924 -24.386 1.00 1.00 H new ATOM 593 N LYS A 40 -0.588 -3.262 -17.978 1.00 1.00 N ATOM 594 CA LYS A 40 -1.357 -2.878 -16.800 1.00 1.00 C ATOM 595 C LYS A 40 -0.869 -1.531 -16.286 1.00 1.00 C ATOM 596 O LYS A 40 -0.783 -1.308 -15.078 1.00 1.00 O ATOM 597 CB LYS A 40 -1.210 -3.938 -15.712 1.00 1.00 C ATOM 598 CG LYS A 40 0.259 -4.270 -15.460 1.00 1.00 C ATOM 599 CD LYS A 40 0.406 -5.584 -14.696 1.00 1.00 C ATOM 600 CE LYS A 40 1.812 -5.734 -14.119 1.00 1.00 C ATOM 601 NZ LYS A 40 2.088 -4.692 -13.090 1.00 1.00 N ATOM 0 H LYS A 40 0.422 -3.249 -17.839 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.410 -2.797 -17.071 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.669 -3.582 -14.789 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.745 -4.841 -16.006 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.787 -4.338 -16.411 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.725 -3.463 -14.894 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.327 -5.623 -13.890 1.00 1.00 H new ATOM 0 HD3 LYS A 40 0.192 -6.420 -15.361 1.00 1.00 H new ATOM 0 HE2 LYS A 40 1.922 -6.724 -13.676 1.00 1.00 H new ATOM 0 HE3 LYS A 40 2.547 -5.660 -14.921 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 2.842 -5.023 -12.455 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 2.389 -3.813 -13.558 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 1.225 -4.512 -12.538 1.00 1.00 H new ATOM 615 N LYS A 41 -0.543 -0.640 -17.215 1.00 1.00 N ATOM 616 CA LYS A 41 -0.050 0.690 -16.872 1.00 1.00 C ATOM 617 C LYS A 41 -0.764 1.228 -15.639 1.00 1.00 C ATOM 618 O LYS A 41 -1.967 1.487 -15.666 1.00 1.00 O ATOM 619 CB LYS A 41 -0.249 1.641 -18.048 1.00 1.00 C ATOM 620 CG LYS A 41 1.089 2.152 -18.576 1.00 1.00 C ATOM 621 CD LYS A 41 1.373 3.569 -18.085 1.00 1.00 C ATOM 622 CE LYS A 41 2.356 3.563 -16.917 1.00 1.00 C ATOM 623 NZ LYS A 41 2.467 4.913 -16.297 1.00 1.00 N ATOM 0 H LYS A 41 -0.612 -0.815 -18.217 1.00 1.00 H new ATOM 0 HA LYS A 41 1.014 0.616 -16.649 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -0.787 1.129 -18.846 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.866 2.484 -17.737 1.00 1.00 H new ATOM 0 HG2 LYS A 41 1.889 1.486 -18.253 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.082 2.137 -19.666 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.779 4.165 -18.902 1.00 1.00 H new ATOM 0 HD3 LYS A 41 0.441 4.043 -17.777 1.00 1.00 H new ATOM 0 HE2 LYS A 41 2.029 2.842 -16.168 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.337 3.239 -17.266 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 3.142 4.878 -15.506 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 2.802 5.595 -17.007 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 1.535 5.210 -15.944 1.00 1.00 H new ATOM 637 N CYS A 42 -0.007 1.398 -14.561 1.00 1.00 N ATOM 638 CA CYS A 42 -0.549 1.910 -13.306 1.00 1.00 C ATOM 639 C CYS A 42 -1.316 3.203 -13.547 1.00 1.00 C ATOM 640 O CYS A 42 -0.679 4.277 -13.576 1.00 0.00 O ATOM 641 CB CYS A 42 0.594 2.156 -12.328 1.00 1.00 C ATOM 642 SG CYS A 42 0.031 2.353 -10.627 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.554 3.141 -13.707 1.00 0.00 O ATOM 0 H CYS A 42 0.991 1.187 -14.531 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.236 1.175 -12.887 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.295 1.323 -12.379 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.139 3.050 -12.631 1.00 1.00 H new TER 648 CYS A 42