USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 271 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 Single : A 1 GLY N :NH3+ 171:sc= 0.971 (180deg=0.907) USER MOD Single : A 6 ASN : amide:sc= 0.487 K(o=0.49,f=-6.5!) USER MOD Single : A 7 ASN : amide:sc= -0.339 X(o=-0.34,f=-0.36) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.543 K(o=-0.54,f=-2) USER MOD Single : A 11 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-3.2!) USER MOD Single : A 13 HIS : no HD1:sc= -2.9! C(o=-2.9!,f=-3.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 7:sc= 1.09 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.474 K(o=-0.47,f=-1.7) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.955 4.561 2.403 1.00 0.00 N ATOM 2 CA GLY A 1 -6.828 5.482 2.739 1.00 0.00 C ATOM 3 C GLY A 1 -5.615 5.181 1.848 1.00 0.00 C ATOM 4 O GLY A 1 -5.593 4.204 1.119 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.713 4.668 3.107 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.324 4.794 1.459 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.614 3.579 2.408 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.141 6.517 2.602 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.555 5.368 3.788 1.00 0.00 H new ATOM 10 N PHE A 2 -4.605 6.022 1.913 1.00 0.00 N ATOM 11 CA PHE A 2 -3.366 5.822 1.087 1.00 0.00 C ATOM 12 C PHE A 2 -3.721 5.730 -0.409 1.00 0.00 C ATOM 13 O PHE A 2 -3.042 5.071 -1.180 1.00 0.00 O ATOM 14 CB PHE A 2 -2.655 4.536 1.535 1.00 0.00 C ATOM 15 CG PHE A 2 -2.160 4.695 2.954 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.142 5.613 3.245 1.00 0.00 C ATOM 17 CD2 PHE A 2 -2.719 3.923 3.980 1.00 0.00 C ATOM 18 CE1 PHE A 2 -0.685 5.759 4.560 1.00 0.00 C ATOM 19 CE2 PHE A 2 -2.262 4.070 5.295 1.00 0.00 C ATOM 20 CZ PHE A 2 -1.245 4.987 5.585 1.00 0.00 C ATOM 0 H PHE A 2 -4.587 6.848 2.511 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.704 6.676 1.232 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.339 3.690 1.471 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.819 4.321 0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.710 6.208 2.454 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.503 3.214 3.757 1.00 0.00 H new ATOM 0 HE1 PHE A 2 0.099 6.467 4.784 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -2.694 3.476 6.086 1.00 0.00 H new ATOM 0 HZ PHE A 2 -0.892 5.099 6.600 1.00 0.00 H new ATOM 30 N GLY A 3 -4.774 6.397 -0.825 1.00 0.00 N ATOM 31 CA GLY A 3 -5.178 6.367 -2.263 1.00 0.00 C ATOM 32 C GLY A 3 -5.781 5.003 -2.622 1.00 0.00 C ATOM 33 O GLY A 3 -5.493 4.450 -3.666 1.00 0.00 O ATOM 0 H GLY A 3 -5.372 6.963 -0.224 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.904 7.156 -2.460 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.312 6.566 -2.895 1.00 0.00 H new ATOM 37 N CYS A 4 -6.626 4.467 -1.772 1.00 0.00 N ATOM 38 CA CYS A 4 -7.266 3.146 -2.068 1.00 0.00 C ATOM 39 C CYS A 4 -8.682 3.385 -2.620 1.00 0.00 C ATOM 40 O CYS A 4 -9.231 4.459 -2.452 1.00 0.00 O ATOM 41 CB CYS A 4 -7.350 2.315 -0.784 1.00 0.00 C ATOM 42 SG CYS A 4 -5.772 1.470 -0.498 1.00 0.00 S ATOM 0 H CYS A 4 -6.900 4.889 -0.885 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.670 2.607 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.587 2.959 0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.155 1.585 -0.864 1.00 0.00 H new ATOM 47 N PRO A 5 -9.234 2.380 -3.267 1.00 0.00 N ATOM 48 CA PRO A 5 -8.573 1.071 -3.476 1.00 0.00 C ATOM 49 C PRO A 5 -7.578 1.111 -4.654 1.00 0.00 C ATOM 50 O PRO A 5 -7.119 0.078 -5.109 1.00 0.00 O ATOM 51 CB PRO A 5 -9.744 0.136 -3.799 1.00 0.00 C ATOM 52 CG PRO A 5 -10.891 1.032 -4.326 1.00 0.00 C ATOM 53 CD PRO A 5 -10.593 2.462 -3.845 1.00 0.00 C ATOM 0 HA PRO A 5 -7.987 0.760 -2.611 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.455 -0.603 -4.546 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.058 -0.413 -2.911 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.944 0.993 -5.414 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.854 0.690 -3.948 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.632 3.175 -4.669 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.321 2.792 -3.104 1.00 0.00 H new ATOM 61 N ASN A 6 -7.243 2.285 -5.153 1.00 0.00 N ATOM 62 CA ASN A 6 -6.285 2.379 -6.299 1.00 0.00 C ATOM 63 C ASN A 6 -4.931 1.772 -5.908 1.00 0.00 C ATOM 64 O ASN A 6 -4.353 2.113 -4.890 1.00 0.00 O ATOM 65 CB ASN A 6 -6.088 3.849 -6.685 1.00 0.00 C ATOM 66 CG ASN A 6 -5.602 3.934 -8.134 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.491 3.551 -8.437 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.392 4.426 -9.048 1.00 0.00 N ATOM 0 H ASN A 6 -7.595 3.180 -4.812 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.693 1.827 -7.146 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.025 4.395 -6.571 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.363 4.317 -6.019 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.076 4.488 -10.016 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.326 4.748 -8.795 1.00 0.00 H new ATOM 75 N ASN A 7 -4.425 0.874 -6.719 1.00 0.00 N ATOM 76 CA ASN A 7 -3.111 0.230 -6.420 1.00 0.00 C ATOM 77 C ASN A 7 -1.961 1.179 -6.776 1.00 0.00 C ATOM 78 O ASN A 7 -0.874 1.054 -6.248 1.00 0.00 O ATOM 79 CB ASN A 7 -2.980 -1.065 -7.225 1.00 0.00 C ATOM 80 CG ASN A 7 -3.891 -2.135 -6.617 1.00 0.00 C ATOM 81 OD1 ASN A 7 -5.101 -2.013 -6.656 1.00 0.00 O ATOM 82 ND2 ASN A 7 -3.361 -3.182 -6.049 1.00 0.00 N ATOM 0 H ASN A 7 -4.871 0.559 -7.581 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.062 0.003 -5.355 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.252 -0.889 -8.266 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.945 -1.407 -7.219 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.961 -3.898 -5.638 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.347 -3.286 -6.016 1.00 0.00 H new ATOM 89 N TYR A 8 -2.190 2.132 -7.654 1.00 0.00 N ATOM 90 CA TYR A 8 -1.107 3.092 -8.023 1.00 0.00 C ATOM 91 C TYR A 8 -0.765 3.944 -6.797 1.00 0.00 C ATOM 92 O TYR A 8 0.378 4.023 -6.390 1.00 0.00 O ATOM 93 CB TYR A 8 -1.582 3.995 -9.170 1.00 0.00 C ATOM 94 CG TYR A 8 -0.411 4.782 -9.714 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.434 4.206 -10.672 1.00 0.00 C ATOM 96 CD2 TYR A 8 -0.173 6.085 -9.262 1.00 0.00 C ATOM 97 CE1 TYR A 8 1.517 4.936 -11.175 1.00 0.00 C ATOM 98 CE2 TYR A 8 0.911 6.813 -9.767 1.00 0.00 C ATOM 99 CZ TYR A 8 1.756 6.239 -10.723 1.00 0.00 C ATOM 100 OH TYR A 8 2.823 6.957 -11.222 1.00 0.00 O ATOM 0 H TYR A 8 -3.081 2.282 -8.128 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.223 2.545 -8.350 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.027 3.391 -9.961 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.356 4.675 -8.814 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.250 3.201 -11.021 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.825 6.529 -8.524 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.169 4.493 -11.913 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.095 7.818 -9.418 1.00 0.00 H new ATOM 0 HH TYR A 8 2.845 7.843 -10.804 1.00 0.00 H new ATOM 110 N GLN A 9 -1.755 4.568 -6.197 1.00 0.00 N ATOM 111 CA GLN A 9 -1.502 5.403 -4.984 1.00 0.00 C ATOM 112 C GLN A 9 -1.010 4.492 -3.854 1.00 0.00 C ATOM 113 O GLN A 9 -0.047 4.797 -3.174 1.00 0.00 O ATOM 114 CB GLN A 9 -2.796 6.095 -4.553 1.00 0.00 C ATOM 115 CG GLN A 9 -3.294 7.011 -5.674 1.00 0.00 C ATOM 116 CD GLN A 9 -4.656 7.598 -5.291 1.00 0.00 C ATOM 117 OE1 GLN A 9 -5.683 7.007 -5.559 1.00 0.00 O ATOM 118 NE2 GLN A 9 -4.711 8.745 -4.668 1.00 0.00 N ATOM 0 H GLN A 9 -2.729 4.532 -6.499 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.751 6.161 -5.208 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.556 5.350 -4.315 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.624 6.675 -3.646 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.577 7.813 -5.847 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.377 6.451 -6.605 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.851 9.244 -4.441 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.614 9.141 -4.408 1.00 0.00 H new ATOM 127 N CYS A 10 -1.663 3.367 -3.666 1.00 0.00 N ATOM 128 CA CYS A 10 -1.242 2.409 -2.598 1.00 0.00 C ATOM 129 C CYS A 10 0.199 1.960 -2.861 1.00 0.00 C ATOM 130 O CYS A 10 1.003 1.862 -1.951 1.00 0.00 O ATOM 131 CB CYS A 10 -2.162 1.188 -2.616 1.00 0.00 C ATOM 132 SG CYS A 10 -1.994 0.285 -1.058 1.00 0.00 S ATOM 0 H CYS A 10 -2.473 3.073 -4.211 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.304 2.897 -1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.197 1.501 -2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.907 0.539 -3.454 1.00 0.00 H new ATOM 137 N HIS A 11 0.524 1.693 -4.107 1.00 0.00 N ATOM 138 CA HIS A 11 1.908 1.256 -4.462 1.00 0.00 C ATOM 139 C HIS A 11 2.906 2.361 -4.094 1.00 0.00 C ATOM 140 O HIS A 11 3.966 2.091 -3.560 1.00 0.00 O ATOM 141 CB HIS A 11 1.977 0.972 -5.969 1.00 0.00 C ATOM 142 CG HIS A 11 3.383 0.604 -6.366 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.177 -0.231 -5.598 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.145 0.948 -7.454 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.359 -0.362 -6.228 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.392 0.336 -7.365 1.00 0.00 N ATOM 0 H HIS A 11 -0.118 1.761 -4.896 1.00 0.00 H new ATOM 0 HA HIS A 11 2.160 0.350 -3.910 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.295 0.161 -6.225 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.652 1.850 -6.527 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.826 1.595 -8.257 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.180 -0.959 -5.859 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.165 0.406 -8.027 1.00 0.00 H new ATOM 154 N ARG A 12 2.569 3.601 -4.370 1.00 0.00 N ATOM 155 CA ARG A 12 3.487 4.734 -4.034 1.00 0.00 C ATOM 156 C ARG A 12 3.729 4.764 -2.517 1.00 0.00 C ATOM 157 O ARG A 12 4.831 5.021 -2.065 1.00 0.00 O ATOM 158 CB ARG A 12 2.857 6.057 -4.483 1.00 0.00 C ATOM 159 CG ARG A 12 3.961 7.054 -4.847 1.00 0.00 C ATOM 160 CD ARG A 12 3.396 8.477 -4.831 1.00 0.00 C ATOM 161 NE ARG A 12 4.313 9.370 -4.065 1.00 0.00 N ATOM 162 CZ ARG A 12 4.647 10.536 -4.549 1.00 0.00 C ATOM 163 NH1 ARG A 12 3.922 11.589 -4.275 1.00 0.00 N ATOM 164 NH2 ARG A 12 5.707 10.648 -5.306 1.00 0.00 N ATOM 0 H ARG A 12 1.693 3.876 -4.815 1.00 0.00 H new ATOM 0 HA ARG A 12 4.438 4.596 -4.549 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.207 5.889 -5.342 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.234 6.464 -3.686 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.786 6.972 -4.140 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.363 6.823 -5.834 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.281 8.845 -5.851 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.405 8.481 -4.377 1.00 0.00 H new ATOM 0 HE ARG A 12 4.680 9.069 -3.162 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.096 11.500 -3.683 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.183 12.500 -4.653 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.272 9.825 -5.518 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.969 11.558 -5.685 1.00 0.00 H new ATOM 178 N HIS A 13 2.706 4.492 -1.737 1.00 0.00 N ATOM 179 CA HIS A 13 2.859 4.486 -0.248 1.00 0.00 C ATOM 180 C HIS A 13 3.820 3.360 0.159 1.00 0.00 C ATOM 181 O HIS A 13 4.676 3.543 1.002 1.00 0.00 O ATOM 182 CB HIS A 13 1.485 4.265 0.403 1.00 0.00 C ATOM 183 CG HIS A 13 1.651 4.028 1.882 1.00 0.00 C ATOM 184 ND1 HIS A 13 2.226 4.968 2.724 1.00 0.00 N ATOM 185 CD2 HIS A 13 1.327 2.959 2.678 1.00 0.00 C ATOM 186 CE1 HIS A 13 2.230 4.449 3.966 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.693 3.226 3.993 1.00 0.00 N ATOM 0 H HIS A 13 1.768 4.273 -2.072 1.00 0.00 H new ATOM 0 HA HIS A 13 3.264 5.441 0.087 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.849 5.134 0.234 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.988 3.411 -0.057 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.859 2.048 2.336 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.620 4.959 4.835 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.576 2.618 4.804 1.00 0.00 H new ATOM 195 N CYS A 14 3.686 2.200 -0.444 1.00 0.00 N ATOM 196 CA CYS A 14 4.597 1.060 -0.106 1.00 0.00 C ATOM 197 C CYS A 14 6.041 1.438 -0.466 1.00 0.00 C ATOM 198 O CYS A 14 6.979 1.037 0.201 1.00 0.00 O ATOM 199 CB CYS A 14 4.183 -0.181 -0.902 1.00 0.00 C ATOM 200 SG CYS A 14 2.460 -0.597 -0.528 1.00 0.00 S ATOM 0 H CYS A 14 2.985 1.995 -1.156 1.00 0.00 H new ATOM 0 HA CYS A 14 4.530 0.846 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.299 0.004 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.833 -1.020 -0.651 1.00 0.00 H new ATOM 205 N LYS A 15 6.218 2.213 -1.514 1.00 0.00 N ATOM 206 CA LYS A 15 7.589 2.638 -1.934 1.00 0.00 C ATOM 207 C LYS A 15 8.203 3.541 -0.857 1.00 0.00 C ATOM 208 O LYS A 15 9.360 3.390 -0.505 1.00 0.00 O ATOM 209 CB LYS A 15 7.504 3.407 -3.257 1.00 0.00 C ATOM 210 CG LYS A 15 7.341 2.423 -4.419 1.00 0.00 C ATOM 211 CD LYS A 15 8.265 2.829 -5.570 1.00 0.00 C ATOM 212 CE LYS A 15 7.820 2.131 -6.858 1.00 0.00 C ATOM 213 NZ LYS A 15 8.930 2.156 -7.853 1.00 0.00 N ATOM 0 H LYS A 15 5.463 2.570 -2.099 1.00 0.00 H new ATOM 0 HA LYS A 15 8.215 1.755 -2.065 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.662 4.098 -3.233 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.404 4.006 -3.399 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.578 1.412 -4.088 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.305 2.413 -4.757 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.242 3.910 -5.704 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.295 2.559 -5.335 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.533 1.101 -6.645 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.941 2.628 -7.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.624 1.681 -8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.184 3.142 -8.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.758 1.662 -7.462 1.00 0.00 H new ATOM 227 N SER A 16 7.441 4.478 -0.330 1.00 0.00 N ATOM 228 CA SER A 16 7.986 5.386 0.729 1.00 0.00 C ATOM 229 C SER A 16 8.304 4.581 1.999 1.00 0.00 C ATOM 230 O SER A 16 9.163 4.960 2.774 1.00 0.00 O ATOM 231 CB SER A 16 6.971 6.493 1.055 1.00 0.00 C ATOM 232 OG SER A 16 5.680 5.930 1.256 1.00 0.00 O ATOM 0 H SER A 16 6.469 4.650 -0.589 1.00 0.00 H new ATOM 0 HA SER A 16 8.902 5.845 0.358 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.284 7.032 1.949 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.938 7.217 0.241 1.00 0.00 H new ATOM 0 HG SER A 16 5.745 4.952 1.251 1.00 0.00 H new ATOM 238 N ILE A 17 7.628 3.472 2.214 1.00 0.00 N ATOM 239 CA ILE A 17 7.904 2.640 3.431 1.00 0.00 C ATOM 240 C ILE A 17 9.258 1.930 3.262 1.00 0.00 C ATOM 241 O ILE A 17 9.513 1.323 2.237 1.00 0.00 O ATOM 242 CB ILE A 17 6.798 1.591 3.612 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.446 2.289 3.790 1.00 0.00 C ATOM 244 CG2 ILE A 17 7.092 0.746 4.856 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.317 1.281 3.561 1.00 0.00 C ATOM 0 H ILE A 17 6.899 3.109 1.600 1.00 0.00 H new ATOM 0 HA ILE A 17 7.931 3.285 4.309 1.00 0.00 H new ATOM 0 HB ILE A 17 6.766 0.951 2.730 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.372 2.712 4.792 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.357 3.117 3.087 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.306 0.001 4.984 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.052 0.244 4.736 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.127 1.391 5.734 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.355 1.777 3.688 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.388 0.879 2.550 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.403 0.468 4.282 1.00 0.00 H new ATOM 257 N PRO A 18 10.086 2.026 4.281 1.00 0.00 N ATOM 258 CA PRO A 18 11.426 1.403 4.283 1.00 0.00 C ATOM 259 C PRO A 18 11.321 -0.110 4.524 1.00 0.00 C ATOM 260 O PRO A 18 10.691 -0.559 5.467 1.00 0.00 O ATOM 261 CB PRO A 18 12.147 2.101 5.440 1.00 0.00 C ATOM 262 CG PRO A 18 11.044 2.652 6.373 1.00 0.00 C ATOM 263 CD PRO A 18 9.764 2.759 5.525 1.00 0.00 C ATOM 0 HA PRO A 18 11.951 1.515 3.334 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.793 1.403 5.972 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.783 2.906 5.072 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.890 1.989 7.225 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.326 3.626 6.774 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.910 2.317 6.037 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.509 3.799 5.319 1.00 0.00 H new ATOM 271 N GLY A 19 11.932 -0.895 3.669 1.00 0.00 N ATOM 272 CA GLY A 19 11.878 -2.382 3.827 1.00 0.00 C ATOM 273 C GLY A 19 10.774 -2.977 2.940 1.00 0.00 C ATOM 274 O GLY A 19 10.628 -4.183 2.861 1.00 0.00 O ATOM 0 H GLY A 19 12.468 -0.568 2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.841 -2.817 3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.691 -2.636 4.870 1.00 0.00 H new ATOM 278 N ARG A 20 9.996 -2.149 2.275 1.00 0.00 N ATOM 279 CA ARG A 20 8.905 -2.676 1.400 1.00 0.00 C ATOM 280 C ARG A 20 9.281 -2.511 -0.076 1.00 0.00 C ATOM 281 O ARG A 20 10.206 -1.799 -0.424 1.00 0.00 O ATOM 282 CB ARG A 20 7.609 -1.906 1.673 1.00 0.00 C ATOM 283 CG ARG A 20 6.790 -2.630 2.745 1.00 0.00 C ATOM 284 CD ARG A 20 7.530 -2.578 4.083 1.00 0.00 C ATOM 285 NE ARG A 20 6.591 -2.937 5.183 1.00 0.00 N ATOM 286 CZ ARG A 20 6.527 -4.170 5.607 1.00 0.00 C ATOM 287 NH1 ARG A 20 7.454 -4.631 6.405 1.00 0.00 N ATOM 288 NH2 ARG A 20 5.543 -4.943 5.227 1.00 0.00 N ATOM 0 H ARG A 20 10.073 -1.132 2.304 1.00 0.00 H new ATOM 0 HA ARG A 20 8.763 -3.734 1.620 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.840 -0.893 2.002 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.027 -1.819 0.755 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.809 -2.165 2.843 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.623 -3.666 2.451 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.374 -3.268 4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.936 -1.580 4.248 1.00 0.00 H new ATOM 0 HE ARG A 20 5.999 -2.221 5.604 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.224 -4.028 6.694 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.407 -5.594 6.738 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.825 -4.583 4.599 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.494 -5.906 5.559 1.00 0.00 H new ATOM 302 N CYS A 21 8.549 -3.164 -0.943 1.00 0.00 N ATOM 303 CA CYS A 21 8.816 -3.065 -2.410 1.00 0.00 C ATOM 304 C CYS A 21 7.513 -2.699 -3.124 1.00 0.00 C ATOM 305 O CYS A 21 7.447 -1.729 -3.859 1.00 0.00 O ATOM 306 CB CYS A 21 9.332 -4.410 -2.936 1.00 0.00 C ATOM 307 SG CYS A 21 10.974 -4.183 -3.664 1.00 0.00 S ATOM 0 H CYS A 21 7.767 -3.770 -0.693 1.00 0.00 H new ATOM 0 HA CYS A 21 9.570 -2.300 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.379 -5.136 -2.124 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.644 -4.809 -3.681 1.00 0.00 H new ATOM 312 N GLY A 22 6.472 -3.467 -2.898 1.00 0.00 N ATOM 313 CA GLY A 22 5.157 -3.179 -3.541 1.00 0.00 C ATOM 314 C GLY A 22 4.024 -3.478 -2.550 1.00 0.00 C ATOM 315 O GLY A 22 4.255 -3.955 -1.450 1.00 0.00 O ATOM 0 H GLY A 22 6.481 -4.286 -2.290 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.114 -2.136 -3.854 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.039 -3.786 -4.438 1.00 0.00 H new ATOM 319 N GLY A 23 2.801 -3.204 -2.932 1.00 0.00 N ATOM 320 CA GLY A 23 1.651 -3.474 -2.016 1.00 0.00 C ATOM 321 C GLY A 23 0.328 -3.381 -2.782 1.00 0.00 C ATOM 322 O GLY A 23 0.299 -3.370 -4.000 1.00 0.00 O ATOM 0 H GLY A 23 2.550 -2.806 -3.837 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.754 -4.465 -1.574 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.655 -2.757 -1.195 1.00 0.00 H new ATOM 326 N TYR A 24 -0.767 -3.321 -2.064 1.00 0.00 N ATOM 327 CA TYR A 24 -2.109 -3.237 -2.719 1.00 0.00 C ATOM 328 C TYR A 24 -3.170 -2.835 -1.685 1.00 0.00 C ATOM 329 O TYR A 24 -2.905 -2.771 -0.497 1.00 0.00 O ATOM 330 CB TYR A 24 -2.468 -4.605 -3.319 1.00 0.00 C ATOM 331 CG TYR A 24 -2.528 -5.649 -2.224 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.356 -6.282 -1.791 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.758 -5.982 -1.645 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.415 -7.246 -0.779 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.818 -6.947 -0.633 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.646 -7.579 -0.200 1.00 0.00 C ATOM 337 OH TYR A 24 -2.707 -8.532 0.795 1.00 0.00 O ATOM 0 H TYR A 24 -0.788 -3.327 -1.044 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.079 -2.487 -3.509 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.429 -4.547 -3.831 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.726 -4.890 -4.065 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.407 -6.026 -2.238 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.662 -5.494 -1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.511 -7.733 -0.444 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.767 -7.204 -0.187 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.636 -8.641 1.087 1.00 0.00 H new ATOM 347 N CYS A 25 -4.376 -2.580 -2.131 1.00 0.00 N ATOM 348 CA CYS A 25 -5.467 -2.198 -1.184 1.00 0.00 C ATOM 349 C CYS A 25 -6.263 -3.453 -0.808 1.00 0.00 C ATOM 350 O CYS A 25 -6.752 -4.166 -1.669 1.00 0.00 O ATOM 351 CB CYS A 25 -6.396 -1.174 -1.845 1.00 0.00 C ATOM 352 SG CYS A 25 -5.483 0.359 -2.160 1.00 0.00 S ATOM 0 H CYS A 25 -4.651 -2.620 -3.112 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.035 -1.754 -0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.789 -1.574 -2.780 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.251 -0.974 -1.200 1.00 0.00 H new ATOM 357 N GLY A 26 -6.384 -3.733 0.468 1.00 0.00 N ATOM 358 CA GLY A 26 -7.136 -4.948 0.909 1.00 0.00 C ATOM 359 C GLY A 26 -7.214 -4.990 2.440 1.00 0.00 C ATOM 360 O GLY A 26 -6.248 -4.705 3.127 1.00 0.00 O ATOM 0 H GLY A 26 -5.993 -3.170 1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.140 -4.938 0.486 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.643 -5.846 0.537 1.00 0.00 H new ATOM 364 N GLY A 27 -8.357 -5.351 2.974 1.00 0.00 N ATOM 365 CA GLY A 27 -8.515 -5.423 4.458 1.00 0.00 C ATOM 366 C GLY A 27 -9.804 -4.713 4.872 1.00 0.00 C ATOM 367 O GLY A 27 -10.866 -5.308 4.902 1.00 0.00 O ATOM 0 H GLY A 27 -9.190 -5.600 2.441 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.541 -6.464 4.781 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -7.659 -4.959 4.948 1.00 0.00 H new ATOM 371 N TRP A 28 -9.713 -3.445 5.194 1.00 0.00 N ATOM 372 CA TRP A 28 -10.924 -2.677 5.613 1.00 0.00 C ATOM 373 C TRP A 28 -11.613 -2.095 4.373 1.00 0.00 C ATOM 374 O TRP A 28 -11.252 -1.033 3.891 1.00 0.00 O ATOM 375 CB TRP A 28 -10.504 -1.547 6.561 1.00 0.00 C ATOM 376 CG TRP A 28 -11.715 -0.863 7.119 1.00 0.00 C ATOM 377 CD1 TRP A 28 -12.480 -1.335 8.131 1.00 0.00 C ATOM 378 CD2 TRP A 28 -12.307 0.408 6.720 1.00 0.00 C ATOM 379 NE1 TRP A 28 -13.498 -0.434 8.380 1.00 0.00 N ATOM 380 CE2 TRP A 28 -13.434 0.657 7.538 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.977 1.361 5.739 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -14.205 1.810 7.390 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.752 2.522 5.587 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.863 2.747 6.410 1.00 0.00 C ATOM 0 H TRP A 28 -8.846 -2.908 5.184 1.00 0.00 H new ATOM 0 HA TRP A 28 -11.620 -3.337 6.130 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.898 -1.950 7.373 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.884 -0.827 6.028 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -12.321 -2.264 8.658 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -14.210 -0.560 9.099 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -11.122 1.199 5.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -15.060 1.978 8.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.490 3.247 4.830 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -14.454 3.642 6.288 1.00 0.00 H new ATOM 395 N HIS A 29 -12.603 -2.791 3.857 1.00 0.00 N ATOM 396 CA HIS A 29 -13.342 -2.305 2.647 1.00 0.00 C ATOM 397 C HIS A 29 -12.355 -2.061 1.495 1.00 0.00 C ATOM 398 O HIS A 29 -12.550 -1.181 0.674 1.00 0.00 O ATOM 399 CB HIS A 29 -14.075 -1.002 2.996 1.00 0.00 C ATOM 400 CG HIS A 29 -14.957 -1.226 4.194 1.00 0.00 C ATOM 401 ND1 HIS A 29 -15.249 -0.215 5.093 1.00 0.00 N ATOM 402 CD2 HIS A 29 -15.601 -2.343 4.664 1.00 0.00 C ATOM 403 CE1 HIS A 29 -16.033 -0.738 6.052 1.00 0.00 C ATOM 404 NE2 HIS A 29 -16.280 -2.034 5.838 1.00 0.00 N ATOM 0 H HIS A 29 -12.932 -3.683 4.227 1.00 0.00 H new ATOM 0 HA HIS A 29 -14.066 -3.057 2.333 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.354 -0.212 3.205 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.674 -0.671 2.147 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.928 0.752 5.038 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -15.583 -3.315 4.194 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -16.416 -0.179 6.893 1.00 0.00 H new ATOM 412 N ARG A 30 -11.290 -2.835 1.441 1.00 0.00 N ATOM 413 CA ARG A 30 -10.263 -2.661 0.366 1.00 0.00 C ATOM 414 C ARG A 30 -9.735 -1.213 0.385 1.00 0.00 C ATOM 415 O ARG A 30 -9.335 -0.669 -0.630 1.00 0.00 O ATOM 416 CB ARG A 30 -10.882 -2.990 -0.998 1.00 0.00 C ATOM 417 CG ARG A 30 -9.776 -3.026 -2.056 1.00 0.00 C ATOM 418 CD ARG A 30 -10.098 -4.083 -3.111 1.00 0.00 C ATOM 419 NE ARG A 30 -8.865 -4.866 -3.406 1.00 0.00 N ATOM 420 CZ ARG A 30 -8.722 -5.446 -4.566 1.00 0.00 C ATOM 421 NH1 ARG A 30 -8.380 -4.738 -5.611 1.00 0.00 N ATOM 422 NH2 ARG A 30 -8.920 -6.734 -4.679 1.00 0.00 N ATOM 0 H ARG A 30 -11.091 -3.585 2.103 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.429 -3.340 0.543 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.394 -3.952 -0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.630 -2.242 -1.261 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.680 -2.048 -2.527 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.818 -3.249 -1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.887 -4.744 -2.753 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.468 -3.608 -4.019 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.133 -4.949 -2.701 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.225 -3.734 -5.518 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.268 -5.190 -6.519 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.186 -7.283 -3.861 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.809 -7.190 -5.585 1.00 0.00 H new ATOM 436 N LEU A 31 -9.727 -0.593 1.543 1.00 0.00 N ATOM 437 CA LEU A 31 -9.226 0.809 1.657 1.00 0.00 C ATOM 438 C LEU A 31 -7.888 0.824 2.413 1.00 0.00 C ATOM 439 O LEU A 31 -7.144 1.785 2.344 1.00 0.00 O ATOM 440 CB LEU A 31 -10.256 1.658 2.408 1.00 0.00 C ATOM 441 CG LEU A 31 -11.473 1.898 1.509 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.676 2.289 2.366 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.165 3.026 0.521 1.00 0.00 C ATOM 0 H LEU A 31 -10.049 -1.005 2.419 1.00 0.00 H new ATOM 0 HA LEU A 31 -9.075 1.222 0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.561 1.152 3.324 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.814 2.610 2.701 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.701 0.984 0.960 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.540 2.459 1.724 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.898 1.486 3.069 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.449 3.201 2.918 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.031 3.196 -0.118 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.935 3.939 1.071 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.309 2.747 -0.094 1.00 0.00 H new ATOM 455 N ARG A 32 -7.572 -0.239 3.127 1.00 0.00 N ATOM 456 CA ARG A 32 -6.281 -0.299 3.878 1.00 0.00 C ATOM 457 C ARG A 32 -5.154 -0.683 2.911 1.00 0.00 C ATOM 458 O ARG A 32 -5.329 -1.524 2.046 1.00 0.00 O ATOM 459 CB ARG A 32 -6.382 -1.350 4.990 1.00 0.00 C ATOM 460 CG ARG A 32 -5.139 -1.281 5.883 1.00 0.00 C ATOM 461 CD ARG A 32 -5.215 -2.372 6.956 1.00 0.00 C ATOM 462 NE ARG A 32 -4.768 -3.674 6.380 1.00 0.00 N ATOM 463 CZ ARG A 32 -4.040 -4.490 7.094 1.00 0.00 C ATOM 464 NH1 ARG A 32 -4.617 -5.354 7.886 1.00 0.00 N ATOM 465 NH2 ARG A 32 -2.735 -4.438 7.016 1.00 0.00 N ATOM 0 H ARG A 32 -8.160 -1.068 3.218 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.069 0.674 4.321 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.279 -1.178 5.585 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.474 -2.345 4.555 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.239 -1.411 5.282 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.070 -0.300 6.352 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.587 -2.104 7.806 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.236 -2.459 7.329 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.031 -3.927 5.428 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.635 -5.391 7.946 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.050 -5.992 8.444 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.288 -3.761 6.398 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.165 -5.075 7.573 1.00 0.00 H new ATOM 479 N CYS A 33 -4.002 -0.072 3.051 1.00 0.00 N ATOM 480 CA CYS A 33 -2.861 -0.392 2.142 1.00 0.00 C ATOM 481 C CYS A 33 -1.989 -1.487 2.765 1.00 0.00 C ATOM 482 O CYS A 33 -1.476 -1.340 3.862 1.00 0.00 O ATOM 483 CB CYS A 33 -2.015 0.862 1.909 1.00 0.00 C ATOM 484 SG CYS A 33 -2.516 1.634 0.351 1.00 0.00 S ATOM 0 H CYS A 33 -3.804 0.636 3.758 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.256 -0.744 1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.145 1.562 2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.957 0.601 1.876 1.00 0.00 H new ATOM 489 N THR A 34 -1.819 -2.582 2.063 1.00 0.00 N ATOM 490 CA THR A 34 -0.983 -3.700 2.586 1.00 0.00 C ATOM 491 C THR A 34 0.303 -3.802 1.754 1.00 0.00 C ATOM 492 O THR A 34 0.277 -4.190 0.599 1.00 0.00 O ATOM 493 CB THR A 34 -1.774 -5.013 2.495 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.845 -4.990 3.435 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.847 -6.194 2.797 1.00 0.00 C ATOM 0 H THR A 34 -2.228 -2.747 1.143 1.00 0.00 H new ATOM 0 HA THR A 34 -0.722 -3.512 3.628 1.00 0.00 H new ATOM 0 HB THR A 34 -2.179 -5.123 1.489 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.351 -5.827 3.375 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.410 -7.125 2.732 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.032 -6.212 2.073 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.437 -6.087 3.801 1.00 0.00 H new ATOM 503 N CYS A 35 1.424 -3.459 2.340 1.00 0.00 N ATOM 504 CA CYS A 35 2.725 -3.533 1.605 1.00 0.00 C ATOM 505 C CYS A 35 3.544 -4.707 2.153 1.00 0.00 C ATOM 506 O CYS A 35 3.520 -4.988 3.338 1.00 0.00 O ATOM 507 CB CYS A 35 3.504 -2.228 1.802 1.00 0.00 C ATOM 508 SG CYS A 35 2.419 -0.814 1.480 1.00 0.00 S ATOM 0 H CYS A 35 1.494 -3.129 3.303 1.00 0.00 H new ATOM 0 HA CYS A 35 2.537 -3.680 0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.893 -2.176 2.819 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.362 -2.201 1.130 1.00 0.00 H new ATOM 513 N TYR A 36 4.264 -5.401 1.302 1.00 0.00 N ATOM 514 CA TYR A 36 5.077 -6.568 1.779 1.00 0.00 C ATOM 515 C TYR A 36 6.578 -6.266 1.658 1.00 0.00 C ATOM 516 O TYR A 36 6.992 -5.386 0.923 1.00 0.00 O ATOM 517 CB TYR A 36 4.735 -7.825 0.960 1.00 0.00 C ATOM 518 CG TYR A 36 4.541 -7.476 -0.499 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.652 -7.339 -1.341 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.249 -7.295 -1.010 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.470 -7.023 -2.692 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.068 -6.977 -2.360 1.00 0.00 C ATOM 523 CZ TYR A 36 4.178 -6.841 -3.201 1.00 0.00 C ATOM 524 OH TYR A 36 4.001 -6.531 -4.533 1.00 0.00 O ATOM 0 H TYR A 36 4.324 -5.211 0.302 1.00 0.00 H new ATOM 0 HA TYR A 36 4.837 -6.746 2.827 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.534 -8.559 1.060 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.828 -8.285 1.353 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.648 -7.477 -0.948 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.392 -7.401 -0.361 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.326 -6.919 -3.342 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.072 -6.836 -2.753 1.00 0.00 H new ATOM 0 HH TYR A 36 3.044 -6.440 -4.723 1.00 0.00 H new ATOM 534 N ARG A 37 7.391 -7.001 2.386 1.00 0.00 N ATOM 535 CA ARG A 37 8.871 -6.786 2.341 1.00 0.00 C ATOM 536 C ARG A 37 9.428 -7.240 0.986 1.00 0.00 C ATOM 537 O ARG A 37 8.931 -8.170 0.375 1.00 0.00 O ATOM 538 CB ARG A 37 9.540 -7.590 3.458 1.00 0.00 C ATOM 539 CG ARG A 37 9.460 -6.810 4.774 1.00 0.00 C ATOM 540 CD ARG A 37 9.632 -7.770 5.956 1.00 0.00 C ATOM 541 NE ARG A 37 11.021 -8.312 5.964 1.00 0.00 N ATOM 542 CZ ARG A 37 11.855 -7.966 6.910 1.00 0.00 C ATOM 543 NH1 ARG A 37 12.552 -6.865 6.793 1.00 0.00 N ATOM 544 NH2 ARG A 37 11.995 -8.724 7.967 1.00 0.00 N ATOM 0 H ARG A 37 7.087 -7.746 3.013 1.00 0.00 H new ATOM 0 HA ARG A 37 9.079 -5.725 2.477 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.050 -8.557 3.567 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.581 -7.787 3.204 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.234 -6.043 4.801 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.501 -6.297 4.846 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.429 -7.250 6.892 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.913 -8.586 5.882 1.00 0.00 H new ATOM 0 HE ARG A 37 11.321 -8.954 5.230 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.444 -6.279 5.965 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.203 -6.593 7.529 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.454 -9.584 8.053 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.645 -8.455 8.705 1.00 0.00 H new ATOM 558 N CYS A 38 10.464 -6.584 0.524 1.00 0.00 N ATOM 559 CA CYS A 38 11.081 -6.957 -0.787 1.00 0.00 C ATOM 560 C CYS A 38 11.964 -8.198 -0.606 1.00 0.00 C ATOM 561 O CYS A 38 12.730 -8.290 0.337 1.00 0.00 O ATOM 562 CB CYS A 38 11.937 -5.794 -1.297 1.00 0.00 C ATOM 563 SG CYS A 38 11.993 -5.834 -3.106 1.00 0.00 S ATOM 0 H CYS A 38 10.911 -5.802 1.002 1.00 0.00 H new ATOM 0 HA CYS A 38 10.293 -7.175 -1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.521 -4.846 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.946 -5.865 -0.890 1.00 0.00 H new ATOM 568 N GLY A 39 11.859 -9.147 -1.506 1.00 0.00 N ATOM 569 CA GLY A 39 12.686 -10.388 -1.404 1.00 0.00 C ATOM 570 C GLY A 39 13.983 -10.207 -2.198 1.00 0.00 C ATOM 571 O GLY A 39 14.023 -10.643 -3.336 1.00 0.00 O ATOM 572 OXT GLY A 39 14.913 -9.635 -1.653 1.00 0.00 O ATOM 0 H GLY A 39 11.232 -9.113 -2.310 1.00 0.00 H new ATOM 0 HA2 GLY A 39 12.914 -10.601 -0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.128 -11.242 -1.789 1.00 0.00 H new TER 576 GLY A 39