USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 343 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 16 TYR OH : rot 92:sc= 0.974 USER MOD Set 1.2: A 29 SER OG : rot -62:sc= 2.16 USER MOD Single : A 5 THR OG1 : rot -170:sc= 0.0733 USER MOD Single : A 6 ASN : amide:sc= -0.408 K(o=-0.41,f=-1.3) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 163:sc= 0.434 (180deg=0.288) USER MOD Single : A 15 LYS NZ :NH3+ -164:sc= 0.413 (180deg=0.0885) USER MOD Single : A 18 SER OG : rot 56:sc= 1.24 USER MOD Single : A 22 THR OG1 : rot 103:sc= 0.454 USER MOD Single : A 33 ASN : amide:sc= -3.33! C(o=-3.3!,f=-4.4!) USER MOD Single : A 35 LYS NZ :NH3+ 166:sc= -2.29 (180deg=-3.42!) USER MOD Single : A 40 ASN : amide:sc= -0.32 K(o=-0.32,f=-1.4) USER MOD Single : A 47 TYR OH : rot -60:sc= 0.493 USER MOD ----------------------------------------------------------------- ATOM 15 N ARG A 2 10.142 4.373 -13.163 1.00 0.00 N ATOM 16 CA ARG A 2 9.512 5.302 -12.170 1.00 0.00 C ATOM 17 C ARG A 2 8.550 4.477 -11.293 1.00 0.00 C ATOM 18 O ARG A 2 7.372 4.761 -11.184 1.00 0.00 O ATOM 19 CB ARG A 2 8.761 6.419 -12.958 1.00 0.00 C ATOM 20 CG ARG A 2 9.677 7.650 -13.149 1.00 0.00 C ATOM 21 CD ARG A 2 10.701 7.386 -14.270 1.00 0.00 C ATOM 22 NE ARG A 2 11.477 8.640 -14.520 1.00 0.00 N ATOM 23 CZ ARG A 2 12.310 9.089 -13.619 1.00 0.00 C ATOM 24 NH1 ARG A 2 13.367 8.385 -13.324 1.00 0.00 N ATOM 25 NH2 ARG A 2 12.053 10.231 -13.044 1.00 0.00 N ATOM 0 HA ARG A 2 10.251 5.776 -11.524 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.445 6.038 -13.929 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.858 6.709 -12.420 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.075 8.525 -13.395 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.197 7.873 -12.217 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.373 6.577 -13.984 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.191 7.070 -15.180 1.00 0.00 H new ATOM 0 HE ARG A 2 11.355 9.146 -15.397 1.00 0.00 H new ATOM 0 HH11 ARG A 2 13.535 7.496 -13.795 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.026 8.723 -12.623 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.216 10.754 -13.300 1.00 0.00 H new ATOM 0 HH22 ARG A 2 12.689 10.601 -12.338 1.00 0.00 H new ATOM 39 N ILE A 3 9.112 3.461 -10.688 1.00 0.00 N ATOM 40 CA ILE A 3 8.339 2.542 -9.794 1.00 0.00 C ATOM 41 C ILE A 3 8.288 3.100 -8.355 1.00 0.00 C ATOM 42 O ILE A 3 8.481 2.395 -7.382 1.00 0.00 O ATOM 43 CB ILE A 3 9.044 1.147 -9.887 1.00 0.00 C ATOM 44 CG1 ILE A 3 8.232 0.023 -9.168 1.00 0.00 C ATOM 45 CG2 ILE A 3 10.487 1.219 -9.320 1.00 0.00 C ATOM 46 CD1 ILE A 3 6.843 -0.118 -9.813 1.00 0.00 C ATOM 0 H ILE A 3 10.100 3.224 -10.778 1.00 0.00 H new ATOM 0 HA ILE A 3 7.297 2.448 -10.101 1.00 0.00 H new ATOM 0 HB ILE A 3 9.092 0.887 -10.944 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.770 -0.923 -9.232 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.128 0.259 -8.109 1.00 0.00 H new ATOM 0 HG21 ILE A 3 10.957 0.238 -9.395 1.00 0.00 H new ATOM 0 HG22 ILE A 3 11.067 1.944 -9.891 1.00 0.00 H new ATOM 0 HG23 ILE A 3 10.452 1.525 -8.275 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.284 -0.904 -9.305 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.304 0.825 -9.725 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.955 -0.375 -10.866 1.00 0.00 H new ATOM 58 N CYS A 4 8.016 4.377 -8.267 1.00 0.00 N ATOM 59 CA CYS A 4 7.936 5.048 -6.936 1.00 0.00 C ATOM 60 C CYS A 4 6.529 4.940 -6.336 1.00 0.00 C ATOM 61 O CYS A 4 5.999 5.858 -5.739 1.00 0.00 O ATOM 62 CB CYS A 4 8.383 6.509 -7.149 1.00 0.00 C ATOM 63 SG CYS A 4 10.179 6.687 -7.044 1.00 0.00 S ATOM 0 H CYS A 4 7.845 4.987 -9.066 1.00 0.00 H new ATOM 0 HA CYS A 4 8.589 4.563 -6.210 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.040 6.855 -8.124 1.00 0.00 H new ATOM 0 HB3 CYS A 4 7.911 7.146 -6.401 1.00 0.00 H new ATOM 68 N THR A 5 5.979 3.770 -6.534 1.00 0.00 N ATOM 69 CA THR A 5 4.613 3.438 -6.033 1.00 0.00 C ATOM 70 C THR A 5 4.727 3.097 -4.546 1.00 0.00 C ATOM 71 O THR A 5 5.823 2.974 -4.035 1.00 0.00 O ATOM 72 CB THR A 5 4.059 2.221 -6.810 1.00 0.00 C ATOM 73 OG1 THR A 5 5.167 1.358 -7.032 1.00 0.00 O ATOM 74 CG2 THR A 5 3.610 2.635 -8.215 1.00 0.00 C ATOM 0 H THR A 5 6.435 3.009 -7.037 1.00 0.00 H new ATOM 0 HA THR A 5 3.937 4.281 -6.176 1.00 0.00 H new ATOM 0 HB THR A 5 3.233 1.781 -6.252 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.908 0.647 -7.655 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.224 1.764 -8.745 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.828 3.390 -8.139 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.459 3.045 -8.762 1.00 0.00 H new ATOM 82 N ASN A 6 3.591 2.958 -3.909 1.00 0.00 N ATOM 83 CA ASN A 6 3.548 2.625 -2.447 1.00 0.00 C ATOM 84 C ASN A 6 2.199 1.992 -2.063 1.00 0.00 C ATOM 85 O ASN A 6 1.276 1.929 -2.854 1.00 0.00 O ATOM 86 CB ASN A 6 3.733 3.904 -1.602 1.00 0.00 C ATOM 87 CG ASN A 6 5.119 4.523 -1.772 1.00 0.00 C ATOM 88 OD1 ASN A 6 6.133 3.936 -1.450 1.00 0.00 O ATOM 89 ND2 ASN A 6 5.196 5.722 -2.277 1.00 0.00 N ATOM 0 H ASN A 6 2.675 3.063 -4.346 1.00 0.00 H new ATOM 0 HA ASN A 6 4.354 1.918 -2.250 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.975 4.635 -1.885 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.571 3.667 -0.550 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.106 6.166 -2.401 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.346 6.217 -2.548 1.00 0.00 H new ATOM 96 N CYS A 7 2.151 1.545 -0.833 1.00 0.00 N ATOM 97 CA CYS A 7 0.927 0.899 -0.260 1.00 0.00 C ATOM 98 C CYS A 7 -0.164 1.959 -0.013 1.00 0.00 C ATOM 99 O CYS A 7 -1.340 1.658 0.045 1.00 0.00 O ATOM 100 CB CYS A 7 1.342 0.212 1.053 1.00 0.00 C ATOM 101 SG CYS A 7 0.069 -0.520 2.110 1.00 0.00 S ATOM 0 H CYS A 7 2.934 1.603 -0.182 1.00 0.00 H new ATOM 0 HA CYS A 7 0.513 0.164 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.051 -0.576 0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.882 0.947 1.651 1.00 0.00 H new ATOM 106 N CYS A 8 0.297 3.177 0.117 1.00 0.00 N ATOM 107 CA CYS A 8 -0.577 4.363 0.364 1.00 0.00 C ATOM 108 C CYS A 8 -1.345 4.786 -0.894 1.00 0.00 C ATOM 109 O CYS A 8 -2.556 4.833 -0.904 1.00 0.00 O ATOM 110 CB CYS A 8 0.306 5.505 0.820 1.00 0.00 C ATOM 111 SG CYS A 8 -0.405 7.167 0.863 1.00 0.00 S ATOM 0 H CYS A 8 1.289 3.406 0.059 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.316 4.102 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.664 5.270 1.822 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.179 5.533 0.168 1.00 0.00 H new ATOM 116 N ALA A 9 -0.577 5.100 -1.902 1.00 0.00 N ATOM 117 CA ALA A 9 -1.106 5.542 -3.231 1.00 0.00 C ATOM 118 C ALA A 9 -1.276 4.359 -4.210 1.00 0.00 C ATOM 119 O ALA A 9 -0.641 4.320 -5.246 1.00 0.00 O ATOM 120 CB ALA A 9 -0.127 6.593 -3.792 1.00 0.00 C ATOM 0 H ALA A 9 0.442 5.067 -1.858 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.100 5.971 -3.107 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.482 6.939 -4.763 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.067 7.438 -3.106 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.861 6.146 -3.905 1.00 0.00 H new ATOM 126 N GLY A 10 -2.123 3.428 -3.853 1.00 0.00 N ATOM 127 CA GLY A 10 -2.376 2.226 -4.717 1.00 0.00 C ATOM 128 C GLY A 10 -3.817 1.939 -5.172 1.00 0.00 C ATOM 129 O GLY A 10 -4.270 2.491 -6.155 1.00 0.00 O ATOM 0 H GLY A 10 -2.660 3.447 -2.986 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.760 2.325 -5.611 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.018 1.349 -4.178 1.00 0.00 H new ATOM 133 N THR A 11 -4.493 1.081 -4.436 1.00 0.00 N ATOM 134 CA THR A 11 -5.907 0.697 -4.770 1.00 0.00 C ATOM 135 C THR A 11 -6.513 -0.227 -3.700 1.00 0.00 C ATOM 136 O THR A 11 -6.079 -1.354 -3.545 1.00 0.00 O ATOM 137 CB THR A 11 -5.921 -0.011 -6.179 1.00 0.00 C ATOM 138 OG1 THR A 11 -7.089 -0.822 -6.217 1.00 0.00 O ATOM 139 CG2 THR A 11 -4.754 -1.009 -6.362 1.00 0.00 C ATOM 0 H THR A 11 -4.118 0.624 -3.605 1.00 0.00 H new ATOM 0 HA THR A 11 -6.518 1.599 -4.798 1.00 0.00 H new ATOM 0 HB THR A 11 -5.862 0.768 -6.939 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.140 -1.282 -7.081 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.817 -1.465 -7.350 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.805 -0.481 -6.265 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.816 -1.786 -5.600 1.00 0.00 H new ATOM 147 N LYS A 12 -7.504 0.275 -3.000 1.00 0.00 N ATOM 148 CA LYS A 12 -8.160 -0.549 -1.940 1.00 0.00 C ATOM 149 C LYS A 12 -8.992 -1.647 -2.606 1.00 0.00 C ATOM 150 O LYS A 12 -10.140 -1.465 -2.967 1.00 0.00 O ATOM 151 CB LYS A 12 -9.075 0.332 -1.059 1.00 0.00 C ATOM 152 CG LYS A 12 -9.465 -0.475 0.213 1.00 0.00 C ATOM 153 CD LYS A 12 -10.869 -0.077 0.701 1.00 0.00 C ATOM 154 CE LYS A 12 -11.947 -0.872 -0.060 1.00 0.00 C ATOM 155 NZ LYS A 12 -13.293 -0.340 0.290 1.00 0.00 N ATOM 0 H LYS A 12 -7.883 1.214 -3.118 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.392 -0.994 -1.307 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.561 1.252 -0.781 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.968 0.621 -1.612 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.440 -1.543 -0.006 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.735 -0.294 1.002 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.956 -0.266 1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.023 0.992 0.552 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.781 -0.794 -1.135 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.884 -1.929 0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.987 -0.661 -0.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.569 -0.686 1.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.264 0.700 0.299 1.00 0.00 H new ATOM 169 N GLY A 13 -8.340 -2.766 -2.742 1.00 0.00 N ATOM 170 CA GLY A 13 -8.960 -3.964 -3.364 1.00 0.00 C ATOM 171 C GLY A 13 -7.854 -4.956 -3.710 1.00 0.00 C ATOM 172 O GLY A 13 -8.024 -6.148 -3.539 1.00 0.00 O ATOM 0 H GLY A 13 -7.376 -2.902 -2.439 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.676 -4.419 -2.679 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.511 -3.683 -4.261 1.00 0.00 H new ATOM 176 N CYS A 14 -6.746 -4.431 -4.180 1.00 0.00 N ATOM 177 CA CYS A 14 -5.599 -5.315 -4.555 1.00 0.00 C ATOM 178 C CYS A 14 -4.547 -5.413 -3.443 1.00 0.00 C ATOM 179 O CYS A 14 -4.192 -4.435 -2.815 1.00 0.00 O ATOM 180 CB CYS A 14 -4.973 -4.758 -5.835 1.00 0.00 C ATOM 181 SG CYS A 14 -6.085 -4.533 -7.246 1.00 0.00 S ATOM 0 H CYS A 14 -6.588 -3.433 -4.319 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.972 -6.327 -4.713 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.519 -3.795 -5.602 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.167 -5.426 -6.139 1.00 0.00 H new ATOM 186 N LYS A 15 -4.080 -6.618 -3.237 1.00 0.00 N ATOM 187 CA LYS A 15 -3.050 -6.872 -2.190 1.00 0.00 C ATOM 188 C LYS A 15 -1.666 -6.595 -2.787 1.00 0.00 C ATOM 189 O LYS A 15 -1.156 -7.376 -3.566 1.00 0.00 O ATOM 190 CB LYS A 15 -3.175 -8.340 -1.732 1.00 0.00 C ATOM 191 CG LYS A 15 -4.607 -8.578 -1.197 1.00 0.00 C ATOM 192 CD LYS A 15 -4.656 -9.868 -0.345 1.00 0.00 C ATOM 193 CE LYS A 15 -6.083 -10.460 -0.368 1.00 0.00 C ATOM 194 NZ LYS A 15 -7.085 -9.420 0.005 1.00 0.00 N ATOM 0 H LYS A 15 -4.373 -7.445 -3.757 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.192 -6.221 -1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.967 -9.013 -2.563 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.442 -8.556 -0.955 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.924 -7.725 -0.596 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.305 -8.658 -2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.944 -10.597 -0.732 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.361 -9.648 0.681 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.306 -10.849 -1.362 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.146 -11.300 0.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.986 -9.878 0.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.738 -8.881 0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.231 -8.775 -0.797 1.00 0.00 H new ATOM 208 N TYR A 16 -1.113 -5.475 -2.390 1.00 0.00 N ATOM 209 CA TYR A 16 0.240 -5.033 -2.867 1.00 0.00 C ATOM 210 C TYR A 16 1.229 -6.184 -2.734 1.00 0.00 C ATOM 211 O TYR A 16 1.323 -6.768 -1.676 1.00 0.00 O ATOM 212 CB TYR A 16 0.744 -3.863 -2.016 1.00 0.00 C ATOM 213 CG TYR A 16 -0.252 -2.702 -2.038 1.00 0.00 C ATOM 214 CD1 TYR A 16 -1.363 -2.719 -1.226 1.00 0.00 C ATOM 215 CD2 TYR A 16 -0.050 -1.618 -2.859 1.00 0.00 C ATOM 216 CE1 TYR A 16 -2.251 -1.675 -1.230 1.00 0.00 C ATOM 217 CE2 TYR A 16 -0.943 -0.573 -2.863 1.00 0.00 C ATOM 218 CZ TYR A 16 -2.059 -0.594 -2.043 1.00 0.00 C ATOM 219 OH TYR A 16 -2.995 0.420 -2.008 1.00 0.00 O ATOM 0 H TYR A 16 -1.555 -4.829 -1.736 1.00 0.00 H new ATOM 0 HA TYR A 16 0.157 -4.723 -3.909 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.899 -4.195 -0.989 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.710 -3.525 -2.391 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.537 -3.565 -0.578 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.815 -1.587 -3.505 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.114 -1.707 -0.582 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.773 0.273 -3.512 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.718 1.098 -1.357 1.00 0.00 H new ATOM 229 N PHE A 17 1.933 -6.480 -3.794 1.00 0.00 N ATOM 230 CA PHE A 17 2.918 -7.593 -3.750 1.00 0.00 C ATOM 231 C PHE A 17 4.130 -7.324 -4.656 1.00 0.00 C ATOM 232 O PHE A 17 4.059 -6.632 -5.657 1.00 0.00 O ATOM 233 CB PHE A 17 2.109 -8.844 -4.136 1.00 0.00 C ATOM 234 CG PHE A 17 2.936 -9.982 -4.728 1.00 0.00 C ATOM 235 CD1 PHE A 17 3.415 -9.900 -6.020 1.00 0.00 C ATOM 236 CD2 PHE A 17 3.196 -11.109 -3.975 1.00 0.00 C ATOM 237 CE1 PHE A 17 4.144 -10.935 -6.549 1.00 0.00 C ATOM 238 CE2 PHE A 17 3.926 -12.145 -4.503 1.00 0.00 C ATOM 239 CZ PHE A 17 4.400 -12.056 -5.796 1.00 0.00 C ATOM 0 H PHE A 17 1.866 -5.996 -4.689 1.00 0.00 H new ATOM 0 HA PHE A 17 3.370 -7.718 -2.766 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.591 -9.212 -3.250 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.343 -8.557 -4.857 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.216 -9.021 -6.615 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.823 -11.176 -2.964 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.518 -10.869 -7.560 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.128 -13.025 -3.910 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.973 -12.869 -6.217 1.00 0.00 H new ATOM 249 N SER A 18 5.210 -7.928 -4.226 1.00 0.00 N ATOM 250 CA SER A 18 6.533 -7.829 -4.911 1.00 0.00 C ATOM 251 C SER A 18 6.875 -9.115 -5.695 1.00 0.00 C ATOM 252 O SER A 18 6.812 -10.220 -5.188 1.00 0.00 O ATOM 253 CB SER A 18 7.583 -7.538 -3.822 1.00 0.00 C ATOM 254 OG SER A 18 8.834 -7.618 -4.486 1.00 0.00 O ATOM 0 H SER A 18 5.226 -8.512 -3.390 1.00 0.00 H new ATOM 0 HA SER A 18 6.514 -7.030 -5.652 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.432 -6.552 -3.382 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.520 -8.262 -3.010 1.00 0.00 H new ATOM 0 HG SER A 18 8.843 -6.995 -5.243 1.00 0.00 H new ATOM 260 N ASP A 19 7.250 -8.856 -6.922 1.00 0.00 N ATOM 261 CA ASP A 19 7.644 -9.876 -7.953 1.00 0.00 C ATOM 262 C ASP A 19 8.471 -11.097 -7.518 1.00 0.00 C ATOM 263 O ASP A 19 8.327 -12.147 -8.116 1.00 0.00 O ATOM 264 CB ASP A 19 8.430 -9.156 -9.072 1.00 0.00 C ATOM 265 CG ASP A 19 9.464 -8.206 -8.426 1.00 0.00 C ATOM 266 OD1 ASP A 19 10.503 -8.718 -8.042 1.00 0.00 O ATOM 267 OD2 ASP A 19 9.159 -7.027 -8.350 1.00 0.00 O ATOM 0 H ASP A 19 7.303 -7.902 -7.278 1.00 0.00 H new ATOM 0 HA ASP A 19 6.687 -10.304 -8.252 1.00 0.00 H new ATOM 0 HB2 ASP A 19 8.933 -9.884 -9.708 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.748 -8.593 -9.710 1.00 0.00 H new ATOM 272 N ASP A 20 9.300 -10.952 -6.517 1.00 0.00 N ATOM 273 CA ASP A 20 10.132 -12.120 -6.068 1.00 0.00 C ATOM 274 C ASP A 20 9.283 -13.316 -5.610 1.00 0.00 C ATOM 275 O ASP A 20 9.730 -14.446 -5.675 1.00 0.00 O ATOM 276 CB ASP A 20 11.040 -11.673 -4.911 1.00 0.00 C ATOM 277 CG ASP A 20 10.169 -11.372 -3.684 1.00 0.00 C ATOM 278 OD1 ASP A 20 9.654 -10.271 -3.670 1.00 0.00 O ATOM 279 OD2 ASP A 20 10.061 -12.247 -2.843 1.00 0.00 O ATOM 0 H ASP A 20 9.440 -10.088 -5.993 1.00 0.00 H new ATOM 0 HA ASP A 20 10.719 -12.450 -6.925 1.00 0.00 H new ATOM 0 HB2 ASP A 20 11.764 -12.453 -4.677 1.00 0.00 H new ATOM 0 HB3 ASP A 20 11.607 -10.787 -5.197 1.00 0.00 H new ATOM 284 N GLY A 21 8.090 -13.018 -5.160 1.00 0.00 N ATOM 285 CA GLY A 21 7.154 -14.074 -4.676 1.00 0.00 C ATOM 286 C GLY A 21 6.806 -13.777 -3.221 1.00 0.00 C ATOM 287 O GLY A 21 6.677 -14.689 -2.426 1.00 0.00 O ATOM 0 H GLY A 21 7.720 -12.069 -5.108 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.251 -14.090 -5.287 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.615 -15.058 -4.763 1.00 0.00 H new ATOM 291 N THR A 22 6.665 -12.509 -2.912 1.00 0.00 N ATOM 292 CA THR A 22 6.326 -12.111 -1.512 1.00 0.00 C ATOM 293 C THR A 22 5.354 -10.932 -1.475 1.00 0.00 C ATOM 294 O THR A 22 5.479 -9.973 -2.209 1.00 0.00 O ATOM 295 CB THR A 22 7.629 -11.739 -0.788 1.00 0.00 C ATOM 296 OG1 THR A 22 8.308 -12.977 -0.630 1.00 0.00 O ATOM 297 CG2 THR A 22 7.400 -11.244 0.657 1.00 0.00 C ATOM 0 H THR A 22 6.770 -11.736 -3.569 1.00 0.00 H new ATOM 0 HA THR A 22 5.834 -12.948 -1.017 1.00 0.00 H new ATOM 0 HB THR A 22 8.139 -10.959 -1.354 1.00 0.00 H new ATOM 0 HG1 THR A 22 9.025 -13.044 -1.294 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.359 -10.998 1.113 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.767 -10.357 0.642 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.913 -12.028 1.237 1.00 0.00 H new ATOM 305 N PHE A 23 4.398 -11.062 -0.596 1.00 0.00 N ATOM 306 CA PHE A 23 3.353 -10.019 -0.402 1.00 0.00 C ATOM 307 C PHE A 23 4.018 -8.797 0.262 1.00 0.00 C ATOM 308 O PHE A 23 4.971 -8.936 1.005 1.00 0.00 O ATOM 309 CB PHE A 23 2.279 -10.701 0.450 1.00 0.00 C ATOM 310 CG PHE A 23 1.377 -9.717 1.215 1.00 0.00 C ATOM 311 CD1 PHE A 23 1.805 -9.146 2.401 1.00 0.00 C ATOM 312 CD2 PHE A 23 0.121 -9.401 0.731 1.00 0.00 C ATOM 313 CE1 PHE A 23 0.992 -8.275 3.092 1.00 0.00 C ATOM 314 CE2 PHE A 23 -0.692 -8.530 1.422 1.00 0.00 C ATOM 315 CZ PHE A 23 -0.258 -7.966 2.603 1.00 0.00 C ATOM 0 H PHE A 23 4.296 -11.873 0.014 1.00 0.00 H new ATOM 0 HA PHE A 23 2.893 -9.643 -1.316 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.658 -11.323 -0.194 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.763 -11.366 1.165 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.785 -9.385 2.788 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.224 -9.839 -0.194 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.334 -7.835 4.017 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.672 -8.288 1.038 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.897 -7.283 3.144 1.00 0.00 H new ATOM 325 N VAL A 24 3.485 -7.639 -0.031 1.00 0.00 N ATOM 326 CA VAL A 24 4.015 -6.352 0.521 1.00 0.00 C ATOM 327 C VAL A 24 3.004 -5.725 1.499 1.00 0.00 C ATOM 328 O VAL A 24 3.356 -5.385 2.613 1.00 0.00 O ATOM 329 CB VAL A 24 4.308 -5.426 -0.700 1.00 0.00 C ATOM 330 CG1 VAL A 24 4.819 -4.047 -0.254 1.00 0.00 C ATOM 331 CG2 VAL A 24 5.399 -6.072 -1.588 1.00 0.00 C ATOM 0 H VAL A 24 2.681 -7.528 -0.648 1.00 0.00 H new ATOM 0 HA VAL A 24 4.929 -6.509 1.094 1.00 0.00 H new ATOM 0 HB VAL A 24 3.374 -5.301 -1.249 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.012 -3.429 -1.131 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.067 -3.565 0.371 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.741 -4.167 0.315 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.604 -5.425 -2.441 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.311 -6.204 -1.006 1.00 0.00 H new ATOM 0 HG23 VAL A 24 5.052 -7.042 -1.943 1.00 0.00 H new ATOM 341 N CYS A 25 1.779 -5.595 1.053 1.00 0.00 N ATOM 342 CA CYS A 25 0.689 -5.001 1.898 1.00 0.00 C ATOM 343 C CYS A 25 -0.681 -5.282 1.260 1.00 0.00 C ATOM 344 O CYS A 25 -0.755 -5.853 0.189 1.00 0.00 O ATOM 345 CB CYS A 25 0.913 -3.476 2.044 1.00 0.00 C ATOM 346 SG CYS A 25 -0.243 -2.325 1.261 1.00 0.00 S ATOM 0 H CYS A 25 1.480 -5.880 0.121 1.00 0.00 H new ATOM 0 HA CYS A 25 0.712 -5.457 2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.928 -3.249 3.110 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.907 -3.254 1.657 1.00 0.00 H new ATOM 351 N GLU A 26 -1.722 -4.872 1.938 1.00 0.00 N ATOM 352 CA GLU A 26 -3.121 -5.082 1.446 1.00 0.00 C ATOM 353 C GLU A 26 -3.802 -3.816 0.913 1.00 0.00 C ATOM 354 O GLU A 26 -3.600 -2.749 1.460 1.00 0.00 O ATOM 355 CB GLU A 26 -3.952 -5.622 2.596 1.00 0.00 C ATOM 356 CG GLU A 26 -3.741 -7.138 2.787 1.00 0.00 C ATOM 357 CD GLU A 26 -5.029 -7.764 3.337 1.00 0.00 C ATOM 358 OE1 GLU A 26 -5.829 -8.156 2.503 1.00 0.00 O ATOM 359 OE2 GLU A 26 -5.141 -7.815 4.552 1.00 0.00 O ATOM 0 H GLU A 26 -1.661 -4.389 2.834 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.056 -5.775 0.607 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.686 -5.099 3.515 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.007 -5.422 2.409 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.474 -7.602 1.838 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.914 -7.318 3.473 1.00 0.00 H new ATOM 366 N GLY A 27 -4.578 -3.995 -0.135 1.00 0.00 N ATOM 367 CA GLY A 27 -5.336 -2.876 -0.785 1.00 0.00 C ATOM 368 C GLY A 27 -5.920 -1.917 0.256 1.00 0.00 C ATOM 369 O GLY A 27 -6.815 -2.296 0.988 1.00 0.00 O ATOM 0 H GLY A 27 -4.720 -4.902 -0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.674 -2.328 -1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.140 -3.286 -1.396 1.00 0.00 H new ATOM 373 N GLU A 28 -5.401 -0.713 0.290 1.00 0.00 N ATOM 374 CA GLU A 28 -5.903 0.300 1.275 1.00 0.00 C ATOM 375 C GLU A 28 -6.345 1.642 0.677 1.00 0.00 C ATOM 376 O GLU A 28 -7.101 2.368 1.295 1.00 0.00 O ATOM 377 CB GLU A 28 -4.788 0.544 2.323 1.00 0.00 C ATOM 378 CG GLU A 28 -4.951 -0.429 3.517 1.00 0.00 C ATOM 379 CD GLU A 28 -6.295 -0.179 4.232 1.00 0.00 C ATOM 380 OE1 GLU A 28 -6.391 0.860 4.867 1.00 0.00 O ATOM 381 OE2 GLU A 28 -7.149 -1.041 4.101 1.00 0.00 O ATOM 0 H GLU A 28 -4.652 -0.387 -0.321 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.808 -0.121 1.712 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.810 0.405 1.863 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.830 1.574 2.676 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.905 -1.459 3.164 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.128 -0.295 4.219 1.00 0.00 H new ATOM 388 N SER A 29 -5.872 1.949 -0.499 1.00 0.00 N ATOM 389 CA SER A 29 -6.245 3.237 -1.162 1.00 0.00 C ATOM 390 C SER A 29 -7.727 3.379 -1.555 1.00 0.00 C ATOM 391 O SER A 29 -8.102 3.110 -2.680 1.00 0.00 O ATOM 392 CB SER A 29 -5.373 3.367 -2.384 1.00 0.00 C ATOM 393 OG SER A 29 -4.068 3.160 -1.875 1.00 0.00 O ATOM 0 H SER A 29 -5.237 1.359 -1.036 1.00 0.00 H new ATOM 0 HA SER A 29 -6.088 4.034 -0.435 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.631 2.628 -3.143 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.473 4.348 -2.847 1.00 0.00 H new ATOM 0 HG SER A 29 -3.859 3.857 -1.218 1.00 0.00 H new ATOM 399 N ASP A 30 -8.534 3.799 -0.612 1.00 0.00 N ATOM 400 CA ASP A 30 -9.993 3.975 -0.890 1.00 0.00 C ATOM 401 C ASP A 30 -10.178 5.359 -1.552 1.00 0.00 C ATOM 402 O ASP A 30 -9.613 6.319 -1.064 1.00 0.00 O ATOM 403 CB ASP A 30 -10.783 3.915 0.433 1.00 0.00 C ATOM 404 CG ASP A 30 -12.287 3.791 0.126 1.00 0.00 C ATOM 405 OD1 ASP A 30 -12.848 4.823 -0.195 1.00 0.00 O ATOM 406 OD2 ASP A 30 -12.787 2.684 0.224 1.00 0.00 O ATOM 0 H ASP A 30 -8.245 4.028 0.339 1.00 0.00 H new ATOM 0 HA ASP A 30 -10.360 3.186 -1.547 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.451 3.065 1.029 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.594 4.812 1.023 1.00 0.00 H new ATOM 411 N PRO A 31 -10.942 5.452 -2.623 1.00 0.00 N ATOM 412 CA PRO A 31 -11.172 6.750 -3.320 1.00 0.00 C ATOM 413 C PRO A 31 -11.611 7.874 -2.365 1.00 0.00 C ATOM 414 O PRO A 31 -11.310 9.030 -2.593 1.00 0.00 O ATOM 415 CB PRO A 31 -12.227 6.466 -4.398 1.00 0.00 C ATOM 416 CG PRO A 31 -12.512 4.937 -4.374 1.00 0.00 C ATOM 417 CD PRO A 31 -11.654 4.308 -3.258 1.00 0.00 C ATOM 0 HA PRO A 31 -10.244 7.119 -3.757 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -13.139 7.030 -4.202 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -11.867 6.774 -5.379 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -13.570 4.750 -4.192 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -12.270 4.489 -5.338 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.275 3.780 -2.534 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -10.950 3.582 -3.664 1.00 0.00 H new ATOM 425 N ARG A 32 -12.308 7.492 -1.326 1.00 0.00 N ATOM 426 CA ARG A 32 -12.803 8.469 -0.316 1.00 0.00 C ATOM 427 C ARG A 32 -11.656 8.943 0.589 1.00 0.00 C ATOM 428 O ARG A 32 -11.587 10.114 0.909 1.00 0.00 O ATOM 429 CB ARG A 32 -13.903 7.791 0.529 1.00 0.00 C ATOM 430 CG ARG A 32 -14.741 8.857 1.287 1.00 0.00 C ATOM 431 CD ARG A 32 -14.340 8.893 2.773 1.00 0.00 C ATOM 432 NE ARG A 32 -15.123 9.979 3.434 1.00 0.00 N ATOM 433 CZ ARG A 32 -15.404 9.899 4.707 1.00 0.00 C ATOM 434 NH1 ARG A 32 -14.555 10.376 5.573 1.00 0.00 N ATOM 435 NH2 ARG A 32 -16.528 9.344 5.069 1.00 0.00 N ATOM 0 H ARG A 32 -12.559 6.522 -1.133 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.210 9.342 -0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.553 7.200 -0.116 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.450 7.102 1.242 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -14.587 9.838 0.838 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -15.803 8.628 1.195 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -14.545 7.933 3.247 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.271 9.077 2.875 1.00 0.00 H new ATOM 0 HE ARG A 32 -15.438 10.783 2.892 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.686 10.804 5.253 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -14.759 10.321 6.571 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -17.169 8.982 4.363 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.766 9.272 6.058 1.00 0.00 H new ATOM 449 N ASN A 33 -10.792 8.032 0.978 1.00 0.00 N ATOM 450 CA ASN A 33 -9.652 8.428 1.862 1.00 0.00 C ATOM 451 C ASN A 33 -8.474 9.007 1.046 1.00 0.00 C ATOM 452 O ASN A 33 -8.296 8.636 -0.100 1.00 0.00 O ATOM 453 CB ASN A 33 -9.202 7.174 2.696 1.00 0.00 C ATOM 454 CG ASN A 33 -8.464 6.055 1.925 1.00 0.00 C ATOM 455 OD1 ASN A 33 -7.772 6.259 0.947 1.00 0.00 O ATOM 456 ND2 ASN A 33 -8.596 4.833 2.368 1.00 0.00 N ATOM 0 H ASN A 33 -10.827 7.045 0.724 1.00 0.00 H new ATOM 0 HA ASN A 33 -9.981 9.218 2.537 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.553 7.517 3.502 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.087 6.740 3.162 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.121 4.065 1.894 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.174 4.647 3.188 1.00 0.00 H new ATOM 463 N PRO A 34 -7.705 9.899 1.639 1.00 0.00 N ATOM 464 CA PRO A 34 -6.520 10.494 0.967 1.00 0.00 C ATOM 465 C PRO A 34 -5.420 9.440 0.757 1.00 0.00 C ATOM 466 O PRO A 34 -4.572 9.236 1.606 1.00 0.00 O ATOM 467 CB PRO A 34 -6.068 11.653 1.873 1.00 0.00 C ATOM 468 CG PRO A 34 -6.817 11.484 3.223 1.00 0.00 C ATOM 469 CD PRO A 34 -7.917 10.421 3.019 1.00 0.00 C ATOM 0 HA PRO A 34 -6.754 10.861 -0.032 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -4.989 11.628 2.024 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.304 12.615 1.417 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -6.126 11.174 4.007 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.254 12.431 3.539 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -7.836 9.624 3.758 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -8.910 10.857 3.127 1.00 0.00 H new ATOM 477 N LYS A 35 -5.481 8.800 -0.383 1.00 0.00 N ATOM 478 CA LYS A 35 -4.482 7.746 -0.742 1.00 0.00 C ATOM 479 C LYS A 35 -3.207 8.405 -1.313 1.00 0.00 C ATOM 480 O LYS A 35 -2.872 8.250 -2.472 1.00 0.00 O ATOM 481 CB LYS A 35 -5.138 6.786 -1.779 1.00 0.00 C ATOM 482 CG LYS A 35 -5.832 7.575 -2.928 1.00 0.00 C ATOM 483 CD LYS A 35 -5.962 6.695 -4.200 1.00 0.00 C ATOM 484 CE LYS A 35 -4.576 6.476 -4.867 1.00 0.00 C ATOM 485 NZ LYS A 35 -4.272 5.021 -4.989 1.00 0.00 N ATOM 0 H LYS A 35 -6.194 8.966 -1.093 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.190 7.175 0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.378 6.126 -2.197 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.870 6.152 -1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.820 7.903 -2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.257 8.472 -3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.400 5.732 -3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.640 7.171 -4.909 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.565 6.939 -5.854 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.802 6.966 -4.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.471 4.887 -5.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.028 4.638 -4.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.105 4.522 -5.361 1.00 0.00 H new ATOM 499 N ALA A 36 -2.527 9.135 -0.461 1.00 0.00 N ATOM 500 CA ALA A 36 -1.271 9.838 -0.872 1.00 0.00 C ATOM 501 C ALA A 36 -0.416 10.147 0.367 1.00 0.00 C ATOM 502 O ALA A 36 -0.872 10.791 1.292 1.00 0.00 O ATOM 503 CB ALA A 36 -1.639 11.144 -1.596 1.00 0.00 C ATOM 0 H ALA A 36 -2.793 9.275 0.514 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.697 9.199 -1.543 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.729 11.661 -1.898 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.236 10.915 -2.479 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.213 11.783 -0.925 1.00 0.00 H new ATOM 509 N CYS A 37 0.803 9.667 0.335 1.00 0.00 N ATOM 510 CA CYS A 37 1.766 9.876 1.462 1.00 0.00 C ATOM 511 C CYS A 37 3.193 9.987 0.866 1.00 0.00 C ATOM 512 O CYS A 37 4.015 9.116 1.076 1.00 0.00 O ATOM 513 CB CYS A 37 1.656 8.667 2.435 1.00 0.00 C ATOM 514 SG CYS A 37 0.040 7.892 2.695 1.00 0.00 S ATOM 0 H CYS A 37 1.180 9.126 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 37 1.543 10.789 2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.337 7.895 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.025 8.993 3.408 1.00 0.00 H new ATOM 519 N PRO A 38 3.460 11.051 0.136 1.00 0.00 N ATOM 520 CA PRO A 38 4.749 11.204 -0.592 1.00 0.00 C ATOM 521 C PRO A 38 5.934 11.255 0.388 1.00 0.00 C ATOM 522 O PRO A 38 6.066 12.198 1.145 1.00 0.00 O ATOM 523 CB PRO A 38 4.613 12.496 -1.414 1.00 0.00 C ATOM 524 CG PRO A 38 3.284 13.178 -0.976 1.00 0.00 C ATOM 525 CD PRO A 38 2.533 12.202 -0.048 1.00 0.00 C ATOM 0 HA PRO A 38 4.952 10.354 -1.244 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.462 13.157 -1.237 1.00 0.00 H new ATOM 0 HB3 PRO A 38 4.599 12.274 -2.481 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.489 14.115 -0.458 1.00 0.00 H new ATOM 0 HG3 PRO A 38 2.675 13.421 -1.847 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.293 12.671 0.906 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.590 11.882 -0.492 1.00 0.00 H new ATOM 533 N ARG A 39 6.753 10.230 0.349 1.00 0.00 N ATOM 534 CA ARG A 39 7.943 10.172 1.258 1.00 0.00 C ATOM 535 C ARG A 39 9.012 9.189 0.764 1.00 0.00 C ATOM 536 O ARG A 39 10.191 9.453 0.901 1.00 0.00 O ATOM 537 CB ARG A 39 7.480 9.759 2.679 1.00 0.00 C ATOM 538 CG ARG A 39 6.795 8.367 2.665 1.00 0.00 C ATOM 539 CD ARG A 39 6.085 8.120 4.006 1.00 0.00 C ATOM 540 NE ARG A 39 5.012 9.147 4.180 1.00 0.00 N ATOM 541 CZ ARG A 39 5.004 9.904 5.245 1.00 0.00 C ATOM 542 NH1 ARG A 39 4.723 9.367 6.401 1.00 0.00 N ATOM 543 NH2 ARG A 39 5.279 11.173 5.120 1.00 0.00 N ATOM 0 H ARG A 39 6.648 9.430 -0.274 1.00 0.00 H new ATOM 0 HA ARG A 39 8.395 11.164 1.272 1.00 0.00 H new ATOM 0 HB2 ARG A 39 8.337 9.738 3.352 1.00 0.00 H new ATOM 0 HB3 ARG A 39 6.787 10.504 3.069 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.076 8.314 1.848 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.537 7.589 2.488 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.656 7.118 4.027 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.799 8.178 4.827 1.00 0.00 H new ATOM 0 HE ARG A 39 4.288 9.256 3.469 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.514 8.371 6.463 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.712 9.944 7.242 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.496 11.560 4.201 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.277 11.778 5.941 1.00 0.00 H new ATOM 557 N ASN A 40 8.570 8.088 0.205 1.00 0.00 N ATOM 558 CA ASN A 40 9.520 7.051 -0.314 1.00 0.00 C ATOM 559 C ASN A 40 9.014 6.402 -1.609 1.00 0.00 C ATOM 560 O ASN A 40 7.925 6.674 -2.069 1.00 0.00 O ATOM 561 CB ASN A 40 9.707 5.973 0.774 1.00 0.00 C ATOM 562 CG ASN A 40 10.422 6.585 1.986 1.00 0.00 C ATOM 563 OD1 ASN A 40 9.844 6.775 3.037 1.00 0.00 O ATOM 564 ND2 ASN A 40 11.681 6.909 1.878 1.00 0.00 N ATOM 0 H ASN A 40 7.583 7.861 0.085 1.00 0.00 H new ATOM 0 HA ASN A 40 10.468 7.535 -0.547 1.00 0.00 H new ATOM 0 HB2 ASN A 40 8.739 5.573 1.074 1.00 0.00 H new ATOM 0 HB3 ASN A 40 10.288 5.140 0.379 1.00 0.00 H new ATOM 0 HD21 ASN A 40 12.172 7.318 2.673 1.00 0.00 H new ATOM 0 HD22 ASN A 40 12.174 6.753 0.999 1.00 0.00 H new ATOM 571 N CYS A 41 9.852 5.552 -2.146 1.00 0.00 N ATOM 572 CA CYS A 41 9.554 4.809 -3.413 1.00 0.00 C ATOM 573 C CYS A 41 9.581 3.300 -3.114 1.00 0.00 C ATOM 574 O CYS A 41 10.368 2.875 -2.290 1.00 0.00 O ATOM 575 CB CYS A 41 10.630 5.224 -4.428 1.00 0.00 C ATOM 576 SG CYS A 41 10.471 6.913 -5.059 1.00 0.00 S ATOM 0 H CYS A 41 10.764 5.334 -1.744 1.00 0.00 H new ATOM 0 HA CYS A 41 8.570 5.040 -3.820 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.609 5.117 -3.962 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.600 4.533 -5.270 1.00 0.00 H new ATOM 581 N ASP A 42 8.738 2.536 -3.775 1.00 0.00 N ATOM 582 CA ASP A 42 8.703 1.051 -3.541 1.00 0.00 C ATOM 583 C ASP A 42 9.054 0.212 -4.799 1.00 0.00 C ATOM 584 O ASP A 42 8.195 -0.443 -5.360 1.00 0.00 O ATOM 585 CB ASP A 42 7.273 0.694 -3.017 1.00 0.00 C ATOM 586 CG ASP A 42 7.274 -0.655 -2.268 1.00 0.00 C ATOM 587 OD1 ASP A 42 7.747 -1.612 -2.860 1.00 0.00 O ATOM 588 OD2 ASP A 42 6.798 -0.655 -1.144 1.00 0.00 O ATOM 0 H ASP A 42 8.071 2.877 -4.468 1.00 0.00 H new ATOM 0 HA ASP A 42 9.472 0.798 -2.811 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.919 1.482 -2.352 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.577 0.647 -3.855 1.00 0.00 H new ATOM 593 N PRO A 43 10.305 0.235 -5.209 1.00 0.00 N ATOM 594 CA PRO A 43 10.756 -0.503 -6.419 1.00 0.00 C ATOM 595 C PRO A 43 10.535 -2.014 -6.292 1.00 0.00 C ATOM 596 O PRO A 43 10.436 -2.711 -7.283 1.00 0.00 O ATOM 597 CB PRO A 43 12.241 -0.160 -6.601 1.00 0.00 C ATOM 598 CG PRO A 43 12.662 0.706 -5.383 1.00 0.00 C ATOM 599 CD PRO A 43 11.403 0.976 -4.534 1.00 0.00 C ATOM 0 HA PRO A 43 10.173 -0.205 -7.291 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.842 -1.068 -6.655 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.400 0.383 -7.533 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.418 0.190 -4.791 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.105 1.644 -5.717 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.539 0.630 -3.509 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.184 2.043 -4.484 1.00 0.00 H new ATOM 607 N ARG A 44 10.464 -2.460 -5.065 1.00 0.00 N ATOM 608 CA ARG A 44 10.253 -3.911 -4.789 1.00 0.00 C ATOM 609 C ARG A 44 8.898 -4.369 -5.328 1.00 0.00 C ATOM 610 O ARG A 44 8.806 -5.429 -5.917 1.00 0.00 O ATOM 611 CB ARG A 44 10.305 -4.160 -3.269 1.00 0.00 C ATOM 612 CG ARG A 44 11.555 -3.483 -2.643 1.00 0.00 C ATOM 613 CD ARG A 44 11.130 -2.249 -1.823 1.00 0.00 C ATOM 614 NE ARG A 44 10.556 -2.728 -0.529 1.00 0.00 N ATOM 615 CZ ARG A 44 9.319 -2.451 -0.217 1.00 0.00 C ATOM 616 NH1 ARG A 44 9.071 -1.351 0.438 1.00 0.00 N ATOM 617 NH2 ARG A 44 8.373 -3.280 -0.568 1.00 0.00 N ATOM 0 H ARG A 44 10.544 -1.874 -4.234 1.00 0.00 H new ATOM 0 HA ARG A 44 11.041 -4.477 -5.286 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.401 -3.770 -2.801 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.329 -5.232 -3.072 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.081 -4.192 -2.003 1.00 0.00 H new ATOM 0 HG3 ARG A 44 12.250 -3.186 -3.429 1.00 0.00 H new ATOM 0 HD2 ARG A 44 11.986 -1.599 -1.642 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.394 -1.662 -2.372 1.00 0.00 H new ATOM 0 HE ARG A 44 11.132 -3.273 0.112 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.836 -0.727 0.696 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.112 -1.114 0.692 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.605 -4.132 -1.079 1.00 0.00 H new ATOM 0 HH22 ARG A 44 7.402 -3.076 -0.331 1.00 0.00 H new ATOM 631 N ILE A 45 7.886 -3.559 -5.121 1.00 0.00 N ATOM 632 CA ILE A 45 6.530 -3.943 -5.616 1.00 0.00 C ATOM 633 C ILE A 45 6.525 -4.128 -7.138 1.00 0.00 C ATOM 634 O ILE A 45 7.267 -3.484 -7.854 1.00 0.00 O ATOM 635 CB ILE A 45 5.500 -2.842 -5.191 1.00 0.00 C ATOM 636 CG1 ILE A 45 4.083 -3.483 -5.180 1.00 0.00 C ATOM 637 CG2 ILE A 45 5.526 -1.614 -6.146 1.00 0.00 C ATOM 638 CD1 ILE A 45 3.042 -2.493 -4.641 1.00 0.00 C ATOM 0 H ILE A 45 7.940 -2.662 -4.638 1.00 0.00 H new ATOM 0 HA ILE A 45 6.249 -4.898 -5.172 1.00 0.00 H new ATOM 0 HB ILE A 45 5.767 -2.474 -4.200 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.810 -3.791 -6.189 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.090 -4.382 -4.563 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.796 -0.877 -5.811 1.00 0.00 H new ATOM 0 HG22 ILE A 45 6.521 -1.168 -6.138 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.280 -1.935 -7.158 1.00 0.00 H new ATOM 0 HD11 ILE A 45 2.058 -2.963 -4.642 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.306 -2.206 -3.623 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.021 -1.606 -5.274 1.00 0.00 H new ATOM 650 N ALA A 46 5.674 -5.022 -7.562 1.00 0.00 N ATOM 651 CA ALA A 46 5.520 -5.346 -9.007 1.00 0.00 C ATOM 652 C ALA A 46 4.098 -4.987 -9.412 1.00 0.00 C ATOM 653 O ALA A 46 3.870 -4.454 -10.481 1.00 0.00 O ATOM 654 CB ALA A 46 5.765 -6.834 -9.207 1.00 0.00 C ATOM 0 H ALA A 46 5.061 -5.557 -6.946 1.00 0.00 H new ATOM 0 HA ALA A 46 6.232 -4.789 -9.616 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.655 -7.082 -10.263 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.774 -7.084 -8.879 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.042 -7.404 -8.623 1.00 0.00 H new ATOM 660 N TYR A 47 3.188 -5.297 -8.522 1.00 0.00 N ATOM 661 CA TYR A 47 1.742 -5.008 -8.777 1.00 0.00 C ATOM 662 C TYR A 47 0.935 -5.346 -7.522 1.00 0.00 C ATOM 663 O TYR A 47 1.487 -5.511 -6.454 1.00 0.00 O ATOM 664 CB TYR A 47 1.254 -5.867 -9.993 1.00 0.00 C ATOM 665 CG TYR A 47 1.726 -7.328 -9.861 1.00 0.00 C ATOM 666 CD1 TYR A 47 1.083 -8.208 -9.009 1.00 0.00 C ATOM 667 CD2 TYR A 47 2.804 -7.783 -10.598 1.00 0.00 C ATOM 668 CE1 TYR A 47 1.511 -9.514 -8.900 1.00 0.00 C ATOM 669 CE2 TYR A 47 3.230 -9.088 -10.486 1.00 0.00 C ATOM 670 CZ TYR A 47 2.587 -9.963 -9.636 1.00 0.00 C ATOM 671 OH TYR A 47 3.011 -11.272 -9.524 1.00 0.00 O ATOM 0 H TYR A 47 3.385 -5.740 -7.625 1.00 0.00 H new ATOM 0 HA TYR A 47 1.602 -3.953 -9.012 1.00 0.00 H new ATOM 0 HB2 TYR A 47 0.166 -5.836 -10.051 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.635 -5.440 -10.921 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.240 -7.870 -8.425 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.317 -7.109 -11.268 1.00 0.00 H new ATOM 0 HE1 TYR A 47 0.999 -10.191 -8.232 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.074 -9.428 -11.068 1.00 0.00 H new ATOM 0 HH TYR A 47 3.269 -11.454 -8.596 1.00 0.00 H new ATOM 681 N GLY A 48 -0.357 -5.434 -7.694 1.00 0.00 N ATOM 682 CA GLY A 48 -1.279 -5.763 -6.569 1.00 0.00 C ATOM 683 C GLY A 48 -2.113 -6.973 -6.990 1.00 0.00 C ATOM 684 O GLY A 48 -2.787 -6.928 -8.001 1.00 0.00 O ATOM 0 H GLY A 48 -0.822 -5.288 -8.590 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.714 -5.984 -5.664 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.924 -4.914 -6.342 1.00 0.00 H new ATOM 688 N ILE A 49 -2.048 -8.017 -6.203 1.00 0.00 N ATOM 689 CA ILE A 49 -2.823 -9.254 -6.513 1.00 0.00 C ATOM 690 C ILE A 49 -4.265 -8.974 -6.062 1.00 0.00 C ATOM 691 O ILE A 49 -4.572 -9.005 -4.887 1.00 0.00 O ATOM 692 CB ILE A 49 -2.214 -10.455 -5.725 1.00 0.00 C ATOM 693 CG1 ILE A 49 -0.745 -10.707 -6.188 1.00 0.00 C ATOM 694 CG2 ILE A 49 -3.065 -11.724 -6.001 1.00 0.00 C ATOM 695 CD1 ILE A 49 -0.009 -11.583 -5.159 1.00 0.00 C ATOM 0 H ILE A 49 -1.487 -8.064 -5.353 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.793 -9.508 -7.573 1.00 0.00 H new ATOM 0 HB ILE A 49 -2.217 -10.228 -4.659 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -0.741 -11.196 -7.162 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.225 -9.757 -6.306 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.646 -12.569 -5.454 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -4.091 -11.552 -5.674 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -3.056 -11.943 -7.069 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.015 -11.753 -5.492 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.002 -11.078 -4.193 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.522 -12.540 -5.062 1.00 0.00 H new ATOM 707 N CYS A 50 -5.101 -8.697 -7.029 1.00 0.00 N ATOM 708 CA CYS A 50 -6.538 -8.400 -6.747 1.00 0.00 C ATOM 709 C CYS A 50 -7.370 -9.701 -6.803 1.00 0.00 C ATOM 710 O CYS A 50 -7.317 -10.392 -7.804 1.00 0.00 O ATOM 711 CB CYS A 50 -7.029 -7.385 -7.796 1.00 0.00 C ATOM 712 SG CYS A 50 -5.822 -6.174 -8.394 1.00 0.00 S ATOM 0 H CYS A 50 -4.845 -8.664 -8.016 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.653 -7.979 -5.748 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.406 -7.940 -8.655 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.873 -6.841 -7.372 1.00 0.00 H new ATOM 717 N PRO A 51 -8.108 -10.014 -5.756 1.00 0.00 N ATOM 718 CA PRO A 51 -8.984 -11.217 -5.739 1.00 0.00 C ATOM 719 C PRO A 51 -10.097 -11.099 -6.789 1.00 0.00 C ATOM 720 O PRO A 51 -10.560 -10.013 -7.084 1.00 0.00 O ATOM 721 CB PRO A 51 -9.545 -11.315 -4.314 1.00 0.00 C ATOM 722 CG PRO A 51 -9.095 -10.034 -3.556 1.00 0.00 C ATOM 723 CD PRO A 51 -8.164 -9.234 -4.489 1.00 0.00 C ATOM 0 HA PRO A 51 -8.431 -12.121 -5.995 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -10.632 -11.390 -4.332 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -9.173 -12.209 -3.814 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -9.960 -9.434 -3.274 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -8.576 -10.298 -2.634 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.551 -8.230 -4.663 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.172 -9.122 -4.052 1.00 0.00 H new