USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 6 CYS SG : rot 170:sc= 0.0391 USER MOD Set 1.2: A 9 CYS SG : rot -88:sc= 0.132 USER MOD Set 1.3: A 39 CYS SG : rot 71:sc= -0.676! USER MOD Set 1.4: A 42 CYS SG : rot -30:sc= -0.608 USER MOD Single : A 3 LYS NZ :NH3+ 150:sc= 0.00367 (180deg=-0.0568) USER MOD Single : A 4 TYR OH : rot 180:sc= 0.152 USER MOD Single : A 7 THR OG1 : rot -95:sc= -0.419 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.244 USER MOD Single : A 22 ASN : amide:sc= -0.681 K(o=-0.68,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 108:sc= 0.194 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 137:sc= 0.298 (180deg=-0.0859) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N LYS A 3 -1.425 -7.641 2.651 1.00 0.00 N ATOM 40 CA LYS A 3 -0.296 -7.356 1.782 1.00 0.00 C ATOM 41 C LYS A 3 -0.810 -6.987 0.390 1.00 0.00 C ATOM 42 O LYS A 3 -1.297 -7.846 -0.344 1.00 0.00 O ATOM 43 CB LYS A 3 0.690 -8.527 1.784 1.00 0.00 C ATOM 44 CG LYS A 3 1.320 -8.711 3.165 1.00 0.00 C ATOM 45 CD LYS A 3 2.514 -7.772 3.352 1.00 0.00 C ATOM 46 CE LYS A 3 3.831 -8.551 3.341 1.00 0.00 C ATOM 47 NZ LYS A 3 4.921 -7.718 2.786 1.00 0.00 N ATOM 0 HA LYS A 3 0.264 -6.497 2.153 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.174 -9.442 1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.471 -8.350 1.045 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.576 -8.517 3.937 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.643 -9.745 3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.522 -7.026 2.558 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.414 -7.234 4.294 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.084 -8.864 4.354 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.719 -9.458 2.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.825 -7.996 3.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.973 -7.855 1.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.732 -6.716 2.993 1.00 0.00 H new ATOM 60 N TYR A 4 -0.684 -5.708 0.067 1.00 0.00 N ATOM 61 CA TYR A 4 -1.131 -5.215 -1.225 1.00 0.00 C ATOM 62 C TYR A 4 0.061 -4.868 -2.120 1.00 0.00 C ATOM 63 O TYR A 4 1.206 -5.155 -1.775 1.00 0.00 O ATOM 64 CB TYR A 4 -1.926 -3.940 -0.937 1.00 0.00 C ATOM 65 CG TYR A 4 -2.558 -3.901 0.455 1.00 0.00 C ATOM 66 CD1 TYR A 4 -1.795 -3.546 1.549 1.00 0.00 C ATOM 67 CD2 TYR A 4 -3.891 -4.221 0.617 1.00 0.00 C ATOM 68 CE1 TYR A 4 -2.390 -3.510 2.860 1.00 0.00 C ATOM 69 CE2 TYR A 4 -4.486 -4.185 1.928 1.00 0.00 C ATOM 70 CZ TYR A 4 -3.706 -3.831 2.985 1.00 0.00 C ATOM 71 OH TYR A 4 -4.268 -3.797 4.223 1.00 0.00 O ATOM 0 H TYR A 4 -0.279 -4.998 0.677 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.725 -5.970 -1.741 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.266 -3.080 -1.049 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.713 -3.838 -1.685 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.752 -3.295 1.422 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.488 -4.498 -0.239 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -1.804 -3.234 3.725 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.528 -4.433 2.069 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.213 -4.048 4.160 1.00 0.00 H new ATOM 81 N VAL A 5 -0.250 -4.254 -3.253 1.00 0.00 N ATOM 82 CA VAL A 5 0.780 -3.865 -4.200 1.00 0.00 C ATOM 83 C VAL A 5 0.237 -2.764 -5.114 1.00 0.00 C ATOM 84 O VAL A 5 -0.915 -2.820 -5.542 1.00 0.00 O ATOM 85 CB VAL A 5 1.273 -5.092 -4.970 1.00 0.00 C ATOM 86 CG1 VAL A 5 2.198 -4.683 -6.119 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.967 -6.084 -4.035 1.00 0.00 C ATOM 0 H VAL A 5 -1.201 -4.017 -3.536 1.00 0.00 H new ATOM 0 HA VAL A 5 1.645 -3.457 -3.677 1.00 0.00 H new ATOM 0 HB VAL A 5 0.403 -5.589 -5.400 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.534 -5.574 -6.650 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.658 -4.033 -6.807 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.061 -4.151 -5.719 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.308 -6.947 -4.608 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.823 -5.601 -3.563 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.266 -6.412 -3.267 1.00 0.00 H new ATOM 97 N CYS A 6 1.093 -1.790 -5.386 1.00 0.00 N ATOM 98 CA CYS A 6 0.713 -0.678 -6.241 1.00 0.00 C ATOM 99 C CYS A 6 0.536 -1.206 -7.666 1.00 0.00 C ATOM 100 O CYS A 6 1.179 -2.180 -8.055 1.00 0.00 O ATOM 101 CB CYS A 6 1.735 0.459 -6.177 1.00 0.00 C ATOM 102 SG CYS A 6 1.553 1.729 -7.482 1.00 0.00 S ATOM 0 H CYS A 6 2.048 -1.748 -5.030 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.228 -0.253 -5.892 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.657 0.944 -5.204 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.736 0.033 -6.241 1.00 0.00 H new ATOM 0 HG CYS A 6 2.315 2.746 -7.207 1.00 0.00 H new ATOM 107 N THR A 7 -0.339 -0.540 -8.405 1.00 0.00 N ATOM 108 CA THR A 7 -0.608 -0.930 -9.779 1.00 0.00 C ATOM 109 C THR A 7 0.441 -0.334 -10.718 1.00 0.00 C ATOM 110 O THR A 7 1.224 -1.064 -11.324 1.00 0.00 O ATOM 111 CB THR A 7 -2.039 -0.507 -10.118 1.00 0.00 C ATOM 112 OG1 THR A 7 -2.104 0.857 -9.709 1.00 0.00 O ATOM 113 CG2 THR A 7 -3.080 -1.208 -9.244 1.00 0.00 C ATOM 0 H THR A 7 -0.871 0.267 -8.079 1.00 0.00 H new ATOM 0 HA THR A 7 -0.534 -2.010 -9.906 1.00 0.00 H new ATOM 0 HB THR A 7 -2.242 -0.723 -11.167 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.480 0.910 -8.805 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.078 -0.872 -9.526 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.007 -2.286 -9.385 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.898 -0.966 -8.197 1.00 0.00 H new ATOM 121 N VAL A 8 0.424 0.988 -10.811 1.00 0.00 N ATOM 122 CA VAL A 8 1.364 1.691 -11.666 1.00 0.00 C ATOM 123 C VAL A 8 2.733 1.012 -11.579 1.00 0.00 C ATOM 124 O VAL A 8 3.325 0.668 -12.600 1.00 0.00 O ATOM 125 CB VAL A 8 1.408 3.173 -11.290 1.00 0.00 C ATOM 126 CG1 VAL A 8 2.155 3.986 -12.349 1.00 0.00 C ATOM 127 CG2 VAL A 8 -0.003 3.724 -11.071 1.00 0.00 C ATOM 0 H VAL A 8 -0.227 1.591 -10.307 1.00 0.00 H new ATOM 0 HA VAL A 8 1.042 1.643 -12.706 1.00 0.00 H new ATOM 0 HB VAL A 8 1.954 3.264 -10.351 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.171 5.036 -12.057 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.177 3.618 -12.436 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.649 3.884 -13.309 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.056 4.779 -10.805 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.583 3.613 -11.987 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.488 3.173 -10.265 1.00 0.00 H new ATOM 137 N CYS A 9 3.195 0.839 -10.349 1.00 0.00 N ATOM 138 CA CYS A 9 4.482 0.207 -10.115 1.00 0.00 C ATOM 139 C CYS A 9 4.275 -0.963 -9.151 1.00 0.00 C ATOM 140 O CYS A 9 3.235 -1.059 -8.501 1.00 0.00 O ATOM 141 CB CYS A 9 5.514 1.206 -9.587 1.00 0.00 C ATOM 142 SG CYS A 9 5.547 1.385 -7.766 1.00 0.00 S ATOM 0 H CYS A 9 2.701 1.126 -9.504 1.00 0.00 H new ATOM 0 HA CYS A 9 4.883 -0.167 -11.057 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.503 0.898 -9.926 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.314 2.182 -10.030 1.00 0.00 H new ATOM 0 HG CYS A 9 4.687 2.290 -7.403 1.00 0.00 H new ATOM 147 N GLY A 10 5.281 -1.822 -9.089 1.00 0.00 N ATOM 148 CA GLY A 10 5.222 -2.982 -8.216 1.00 0.00 C ATOM 149 C GLY A 10 5.055 -2.560 -6.755 1.00 0.00 C ATOM 150 O GLY A 10 3.941 -2.294 -6.306 1.00 0.00 O ATOM 0 H GLY A 10 6.142 -1.738 -9.629 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.390 -3.622 -8.511 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.132 -3.571 -8.326 1.00 0.00 H new ATOM 154 N TYR A 11 6.178 -2.512 -6.054 1.00 0.00 N ATOM 155 CA TYR A 11 6.169 -2.127 -4.653 1.00 0.00 C ATOM 156 C TYR A 11 5.146 -2.947 -3.865 1.00 0.00 C ATOM 157 O TYR A 11 4.390 -3.725 -4.444 1.00 0.00 O ATOM 158 CB TYR A 11 5.756 -0.654 -4.623 1.00 0.00 C ATOM 159 CG TYR A 11 5.725 -0.045 -3.219 1.00 0.00 C ATOM 160 CD1 TYR A 11 6.845 -0.108 -2.415 1.00 0.00 C ATOM 161 CD2 TYR A 11 4.578 0.568 -2.759 1.00 0.00 C ATOM 162 CE1 TYR A 11 6.816 0.465 -1.094 1.00 0.00 C ATOM 163 CE2 TYR A 11 4.549 1.142 -1.438 1.00 0.00 C ATOM 164 CZ TYR A 11 5.669 1.062 -0.671 1.00 0.00 C ATOM 165 OH TYR A 11 5.641 1.603 0.577 1.00 0.00 O ATOM 0 H TYR A 11 7.100 -2.733 -6.430 1.00 0.00 H new ATOM 0 HA TYR A 11 7.147 -2.297 -4.203 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.447 -0.081 -5.241 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.768 -0.555 -5.073 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.743 -0.587 -2.776 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.702 0.618 -3.389 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.685 0.422 -0.454 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.658 1.625 -1.065 1.00 0.00 H new ATOM 0 HH TYR A 11 4.759 1.996 0.744 1.00 0.00 H new ATOM 175 N GLU A 12 5.155 -2.745 -2.555 1.00 0.00 N ATOM 176 CA GLU A 12 4.237 -3.456 -1.682 1.00 0.00 C ATOM 177 C GLU A 12 4.185 -2.786 -0.308 1.00 0.00 C ATOM 178 O GLU A 12 5.222 -2.463 0.269 1.00 0.00 O ATOM 179 CB GLU A 12 4.629 -4.930 -1.559 1.00 0.00 C ATOM 180 CG GLU A 12 5.948 -5.085 -0.800 1.00 0.00 C ATOM 181 CD GLU A 12 6.550 -6.474 -1.025 1.00 0.00 C ATOM 182 OE1 GLU A 12 7.480 -6.623 -1.831 1.00 0.00 O ATOM 183 OE2 GLU A 12 6.017 -7.419 -0.326 1.00 0.00 O ATOM 0 H GLU A 12 5.784 -2.099 -2.078 1.00 0.00 H new ATOM 0 HA GLU A 12 3.241 -3.414 -2.123 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.841 -5.478 -1.042 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.723 -5.369 -2.552 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.653 -4.322 -1.129 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.780 -4.926 0.265 1.00 0.00 H new ATOM 191 N TYR A 13 2.967 -2.597 0.177 1.00 0.00 N ATOM 192 CA TYR A 13 2.766 -1.971 1.473 1.00 0.00 C ATOM 193 C TYR A 13 2.655 -3.022 2.579 1.00 0.00 C ATOM 194 O TYR A 13 2.121 -4.108 2.357 1.00 0.00 O ATOM 195 CB TYR A 13 1.441 -1.211 1.374 1.00 0.00 C ATOM 196 CG TYR A 13 0.916 -0.698 2.716 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.730 0.063 3.530 1.00 0.00 C ATOM 198 CD2 TYR A 13 -0.372 -0.995 3.112 1.00 0.00 C ATOM 199 CE1 TYR A 13 1.236 0.546 4.794 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.866 -0.512 4.375 1.00 0.00 C ATOM 201 CZ TYR A 13 -0.038 0.234 5.154 1.00 0.00 C ATOM 202 OH TYR A 13 -0.505 0.691 6.347 1.00 0.00 O ATOM 0 H TYR A 13 2.109 -2.866 -0.304 1.00 0.00 H new ATOM 0 HA TYR A 13 3.605 -1.319 1.718 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.569 -0.365 0.698 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.691 -1.865 0.928 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.738 0.297 3.219 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.009 -1.590 2.475 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.863 1.142 5.441 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.872 -0.737 4.697 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.430 0.393 6.472 1.00 0.00 H new ATOM 212 N ASP A 14 3.169 -2.663 3.746 1.00 0.00 N ATOM 213 CA ASP A 14 3.134 -3.562 4.887 1.00 0.00 C ATOM 214 C ASP A 14 2.205 -2.986 5.957 1.00 0.00 C ATOM 215 O ASP A 14 2.557 -2.023 6.636 1.00 0.00 O ATOM 216 CB ASP A 14 4.525 -3.722 5.505 1.00 0.00 C ATOM 217 CG ASP A 14 5.236 -5.034 5.166 1.00 0.00 C ATOM 218 OD1 ASP A 14 6.381 -5.035 4.691 1.00 0.00 O ATOM 219 OD2 ASP A 14 4.556 -6.102 5.413 1.00 0.00 O ATOM 0 H ASP A 14 3.612 -1.762 3.926 1.00 0.00 H new ATOM 0 HA ASP A 14 2.779 -4.533 4.540 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.150 -2.892 5.176 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.436 -3.644 6.589 1.00 0.00 H new ATOM 225 N PRO A 15 1.006 -3.617 6.078 1.00 0.00 N ATOM 226 CA PRO A 15 0.024 -3.177 7.054 1.00 0.00 C ATOM 227 C PRO A 15 0.428 -3.601 8.467 1.00 0.00 C ATOM 228 O PRO A 15 0.137 -2.900 9.436 1.00 0.00 O ATOM 229 CB PRO A 15 -1.287 -3.797 6.599 1.00 0.00 C ATOM 230 CG PRO A 15 -0.909 -4.931 5.661 1.00 0.00 C ATOM 231 CD PRO A 15 0.556 -4.761 5.290 1.00 0.00 C ATOM 0 HA PRO A 15 -0.061 -2.092 7.106 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.859 -4.168 7.449 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.911 -3.062 6.091 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.071 -5.895 6.143 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.534 -4.912 4.768 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.131 -5.656 5.527 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.676 -4.578 4.222 1.00 0.00 H new ATOM 239 N ALA A 16 1.091 -4.745 8.541 1.00 0.00 N ATOM 240 CA ALA A 16 1.538 -5.271 9.819 1.00 0.00 C ATOM 241 C ALA A 16 2.755 -4.476 10.296 1.00 0.00 C ATOM 242 O ALA A 16 3.247 -4.690 11.402 1.00 0.00 O ATOM 243 CB ALA A 16 1.835 -6.765 9.682 1.00 0.00 C ATOM 0 H ALA A 16 1.330 -5.323 7.735 1.00 0.00 H new ATOM 0 HA ALA A 16 0.757 -5.162 10.572 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.170 -7.159 10.641 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.931 -7.289 9.371 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.616 -6.914 8.936 1.00 0.00 H new ATOM 249 N GLU A 17 3.206 -3.574 9.436 1.00 0.00 N ATOM 250 CA GLU A 17 4.357 -2.746 9.755 1.00 0.00 C ATOM 251 C GLU A 17 3.954 -1.270 9.796 1.00 0.00 C ATOM 252 O GLU A 17 4.163 -0.594 10.802 1.00 0.00 O ATOM 253 CB GLU A 17 5.492 -2.976 8.755 1.00 0.00 C ATOM 254 CG GLU A 17 6.842 -2.587 9.360 1.00 0.00 C ATOM 255 CD GLU A 17 7.394 -3.713 10.238 1.00 0.00 C ATOM 256 OE1 GLU A 17 7.386 -3.596 11.473 1.00 0.00 O ATOM 257 OE2 GLU A 17 7.841 -4.737 9.595 1.00 0.00 O ATOM 0 H GLU A 17 2.795 -3.399 8.519 1.00 0.00 H new ATOM 0 HA GLU A 17 4.722 -3.031 10.742 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.512 -4.024 8.456 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.311 -2.391 7.853 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.551 -2.362 8.563 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.731 -1.679 9.953 1.00 0.00 H new ATOM 265 N GLY A 18 3.382 -0.815 8.691 1.00 0.00 N ATOM 266 CA GLY A 18 2.948 0.568 8.589 1.00 0.00 C ATOM 267 C GLY A 18 3.632 1.272 7.416 1.00 0.00 C ATOM 268 O GLY A 18 3.808 0.683 6.350 1.00 0.00 O ATOM 0 H GLY A 18 3.209 -1.379 7.859 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.866 0.605 8.459 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.176 1.094 9.516 1.00 0.00 H new ATOM 272 N ASP A 19 3.999 2.523 7.651 1.00 0.00 N ATOM 273 CA ASP A 19 4.660 3.314 6.626 1.00 0.00 C ATOM 274 C ASP A 19 5.111 4.646 7.229 1.00 0.00 C ATOM 275 O ASP A 19 4.286 5.508 7.527 1.00 0.00 O ATOM 276 CB ASP A 19 3.710 3.617 5.466 1.00 0.00 C ATOM 277 CG ASP A 19 4.365 3.643 4.084 1.00 0.00 C ATOM 278 OD1 ASP A 19 4.322 2.652 3.338 1.00 0.00 O ATOM 279 OD2 ASP A 19 4.947 4.752 3.776 1.00 0.00 O ATOM 0 H ASP A 19 3.851 3.009 8.536 1.00 0.00 H new ATOM 0 HA ASP A 19 5.511 2.743 6.255 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.916 2.870 5.461 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.238 4.583 5.646 1.00 0.00 H new ATOM 285 N PRO A 20 6.455 4.777 7.394 1.00 0.00 N ATOM 286 CA PRO A 20 7.025 5.990 7.955 1.00 0.00 C ATOM 287 C PRO A 20 7.005 7.129 6.934 1.00 0.00 C ATOM 288 O PRO A 20 6.820 8.289 7.297 1.00 0.00 O ATOM 289 CB PRO A 20 8.431 5.601 8.384 1.00 0.00 C ATOM 290 CG PRO A 20 8.758 4.322 7.630 1.00 0.00 C ATOM 291 CD PRO A 20 7.462 3.777 7.052 1.00 0.00 C ATOM 0 HA PRO A 20 6.455 6.370 8.802 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.145 6.389 8.144 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.481 5.443 9.461 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.477 4.521 6.835 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.215 3.592 8.298 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.536 3.642 5.973 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.216 2.805 7.479 1.00 0.00 H new ATOM 299 N ASP A 21 7.199 6.757 5.677 1.00 0.00 N ATOM 300 CA ASP A 21 7.205 7.733 4.601 1.00 0.00 C ATOM 301 C ASP A 21 6.171 8.821 4.898 1.00 0.00 C ATOM 302 O ASP A 21 6.442 10.007 4.712 1.00 0.00 O ATOM 303 CB ASP A 21 6.836 7.083 3.265 1.00 0.00 C ATOM 304 CG ASP A 21 7.427 7.765 2.030 1.00 0.00 C ATOM 305 OD1 ASP A 21 6.898 8.776 1.544 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.490 7.209 1.556 1.00 0.00 O ATOM 0 H ASP A 21 7.353 5.793 5.380 1.00 0.00 H new ATOM 0 HA ASP A 21 8.209 8.153 4.533 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.165 6.044 3.280 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.750 7.072 3.171 1.00 0.00 H new ATOM 312 N ASN A 22 5.009 8.379 5.356 1.00 0.00 N ATOM 313 CA ASN A 22 3.934 9.300 5.681 1.00 0.00 C ATOM 314 C ASN A 22 3.713 9.306 7.195 1.00 0.00 C ATOM 315 O ASN A 22 3.497 10.360 7.791 1.00 0.00 O ATOM 316 CB ASN A 22 2.624 8.876 5.014 1.00 0.00 C ATOM 317 CG ASN A 22 2.561 9.370 3.567 1.00 0.00 C ATOM 318 OD1 ASN A 22 1.733 10.187 3.199 1.00 0.00 O ATOM 319 ND2 ASN A 22 3.479 8.831 2.771 1.00 0.00 N ATOM 0 H ASN A 22 4.789 7.395 5.510 1.00 0.00 H new ATOM 0 HA ASN A 22 4.218 10.289 5.322 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.536 7.790 5.035 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.780 9.276 5.576 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.520 9.096 1.787 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.143 8.152 3.144 1.00 0.00 H new ATOM 326 N GLY A 23 3.775 8.115 7.774 1.00 0.00 N ATOM 327 CA GLY A 23 3.584 7.969 9.207 1.00 0.00 C ATOM 328 C GLY A 23 2.409 7.038 9.512 1.00 0.00 C ATOM 329 O GLY A 23 1.278 7.493 9.674 1.00 0.00 O ATOM 0 H GLY A 23 3.955 7.243 7.277 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.493 7.573 9.660 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.404 8.946 9.655 1.00 0.00 H new ATOM 333 N VAL A 24 2.718 5.751 9.581 1.00 0.00 N ATOM 334 CA VAL A 24 1.701 4.752 9.864 1.00 0.00 C ATOM 335 C VAL A 24 2.249 3.747 10.879 1.00 0.00 C ATOM 336 O VAL A 24 3.438 3.432 10.867 1.00 0.00 O ATOM 337 CB VAL A 24 1.237 4.095 8.562 1.00 0.00 C ATOM 338 CG1 VAL A 24 0.322 2.903 8.846 1.00 0.00 C ATOM 339 CG2 VAL A 24 0.547 5.112 7.651 1.00 0.00 C ATOM 0 H VAL A 24 3.657 5.377 9.446 1.00 0.00 H new ATOM 0 HA VAL A 24 0.821 5.217 10.309 1.00 0.00 H new ATOM 0 HB VAL A 24 2.119 3.723 8.041 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.006 2.454 7.904 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.861 2.163 9.438 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.555 3.241 9.399 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.227 4.620 6.733 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.322 5.527 8.162 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.243 5.915 7.409 1.00 0.00 H new ATOM 349 N LYS A 25 1.355 3.270 11.733 1.00 0.00 N ATOM 350 CA LYS A 25 1.734 2.307 12.753 1.00 0.00 C ATOM 351 C LYS A 25 1.585 0.891 12.191 1.00 0.00 C ATOM 352 O LYS A 25 0.911 0.688 11.183 1.00 0.00 O ATOM 353 CB LYS A 25 0.938 2.546 14.037 1.00 0.00 C ATOM 354 CG LYS A 25 1.529 3.706 14.841 1.00 0.00 C ATOM 355 CD LYS A 25 0.424 4.542 15.490 1.00 0.00 C ATOM 356 CE LYS A 25 0.732 6.037 15.380 1.00 0.00 C ATOM 357 NZ LYS A 25 1.579 6.476 16.511 1.00 0.00 N ATOM 0 H LYS A 25 0.369 3.533 11.739 1.00 0.00 H new ATOM 0 HA LYS A 25 2.781 2.433 13.027 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.101 2.763 13.790 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.939 1.640 14.644 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.196 3.317 15.611 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.131 4.337 14.187 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.530 4.327 15.009 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.321 4.264 16.539 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.239 6.241 14.437 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.198 6.606 15.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.779 7.493 16.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.081 6.299 17.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.473 5.945 16.501 1.00 0.00 H new ATOM 370 N PRO A 26 2.242 -0.075 12.887 1.00 0.00 N ATOM 371 CA PRO A 26 2.190 -1.465 12.468 1.00 0.00 C ATOM 372 C PRO A 26 0.836 -2.090 12.812 1.00 0.00 C ATOM 373 O PRO A 26 0.218 -1.729 13.812 1.00 0.00 O ATOM 374 CB PRO A 26 3.352 -2.136 13.183 1.00 0.00 C ATOM 375 CG PRO A 26 3.727 -1.209 14.328 1.00 0.00 C ATOM 376 CD PRO A 26 3.050 0.130 14.085 1.00 0.00 C ATOM 0 HA PRO A 26 2.283 -1.583 11.388 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.066 -3.120 13.555 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.194 -2.283 12.507 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.407 -1.631 15.281 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.809 -1.086 14.381 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.432 0.421 14.934 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.783 0.923 13.937 1.00 0.00 H new ATOM 384 N GLY A 27 0.415 -3.017 11.963 1.00 0.00 N ATOM 385 CA GLY A 27 -0.853 -3.696 12.165 1.00 0.00 C ATOM 386 C GLY A 27 -1.987 -2.965 11.442 1.00 0.00 C ATOM 387 O GLY A 27 -3.049 -3.538 11.206 1.00 0.00 O ATOM 0 H GLY A 27 0.930 -3.313 11.134 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.784 -4.720 11.799 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.073 -3.753 13.231 1.00 0.00 H new ATOM 391 N THR A 28 -1.722 -1.709 11.111 1.00 0.00 N ATOM 392 CA THR A 28 -2.706 -0.894 10.420 1.00 0.00 C ATOM 393 C THR A 28 -3.028 -1.493 9.049 1.00 0.00 C ATOM 394 O THR A 28 -2.262 -2.302 8.526 1.00 0.00 O ATOM 395 CB THR A 28 -2.168 0.536 10.347 1.00 0.00 C ATOM 396 OG1 THR A 28 -2.041 0.929 11.710 1.00 0.00 O ATOM 397 CG2 THR A 28 -3.191 1.518 9.770 1.00 0.00 C ATOM 0 H THR A 28 -0.840 -1.237 11.309 1.00 0.00 H new ATOM 0 HA THR A 28 -3.652 -0.874 10.961 1.00 0.00 H new ATOM 0 HB THR A 28 -1.264 0.553 9.738 1.00 0.00 H new ATOM 0 HG1 THR A 28 -1.092 0.969 11.952 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.759 2.518 9.740 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.462 1.210 8.760 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.082 1.526 10.398 1.00 0.00 H new ATOM 405 N SER A 29 -4.161 -1.074 8.507 1.00 0.00 N ATOM 406 CA SER A 29 -4.593 -1.559 7.207 1.00 0.00 C ATOM 407 C SER A 29 -4.594 -0.412 6.194 1.00 0.00 C ATOM 408 O SER A 29 -4.929 0.721 6.535 1.00 0.00 O ATOM 409 CB SER A 29 -5.983 -2.195 7.290 1.00 0.00 C ATOM 410 OG SER A 29 -7.016 -1.215 7.344 1.00 0.00 O ATOM 0 H SER A 29 -4.794 -0.404 8.944 1.00 0.00 H new ATOM 0 HA SER A 29 -3.891 -2.325 6.878 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.139 -2.839 6.425 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.039 -2.830 8.174 1.00 0.00 H new ATOM 0 HG SER A 29 -7.887 -1.661 7.395 1.00 0.00 H new ATOM 416 N PHE A 30 -4.215 -0.747 4.969 1.00 0.00 N ATOM 417 CA PHE A 30 -4.168 0.241 3.905 1.00 0.00 C ATOM 418 C PHE A 30 -5.527 0.922 3.728 1.00 0.00 C ATOM 419 O PHE A 30 -5.611 2.010 3.160 1.00 0.00 O ATOM 420 CB PHE A 30 -3.814 -0.505 2.617 1.00 0.00 C ATOM 421 CG PHE A 30 -3.589 0.408 1.410 1.00 0.00 C ATOM 422 CD1 PHE A 30 -4.650 1.003 0.801 1.00 0.00 C ATOM 423 CD2 PHE A 30 -2.329 0.624 0.946 1.00 0.00 C ATOM 424 CE1 PHE A 30 -4.441 1.850 -0.319 1.00 0.00 C ATOM 425 CE2 PHE A 30 -2.121 1.472 -0.174 1.00 0.00 C ATOM 426 CZ PHE A 30 -3.181 2.067 -0.783 1.00 0.00 C ATOM 0 H PHE A 30 -3.938 -1.688 4.690 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.434 1.011 4.145 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.913 -1.094 2.787 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.615 -1.207 2.384 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.651 0.831 1.169 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.487 0.151 1.429 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.283 2.322 -0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.120 1.644 -0.542 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.023 2.712 -1.635 1.00 0.00 H new ATOM 436 N ASP A 31 -6.557 0.253 4.225 1.00 0.00 N ATOM 437 CA ASP A 31 -7.908 0.779 4.128 1.00 0.00 C ATOM 438 C ASP A 31 -8.098 1.880 5.174 1.00 0.00 C ATOM 439 O ASP A 31 -8.991 2.716 5.046 1.00 0.00 O ATOM 440 CB ASP A 31 -8.946 -0.312 4.398 1.00 0.00 C ATOM 441 CG ASP A 31 -10.334 -0.044 3.813 1.00 0.00 C ATOM 442 OD1 ASP A 31 -10.510 0.015 2.587 1.00 0.00 O ATOM 443 OD2 ASP A 31 -11.272 0.109 4.685 1.00 0.00 O ATOM 0 H ASP A 31 -6.483 -0.649 4.696 1.00 0.00 H new ATOM 0 HA ASP A 31 -8.047 1.166 3.119 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.574 -1.254 3.995 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.042 -0.442 5.476 1.00 0.00 H new ATOM 449 N ASP A 32 -7.242 1.845 6.185 1.00 0.00 N ATOM 450 CA ASP A 32 -7.304 2.829 7.253 1.00 0.00 C ATOM 451 C ASP A 32 -6.254 3.913 7.002 1.00 0.00 C ATOM 452 O ASP A 32 -5.919 4.678 7.905 1.00 0.00 O ATOM 453 CB ASP A 32 -7.008 2.188 8.610 1.00 0.00 C ATOM 454 CG ASP A 32 -8.196 2.137 9.573 1.00 0.00 C ATOM 455 OD1 ASP A 32 -8.540 3.138 10.218 1.00 0.00 O ATOM 456 OD2 ASP A 32 -8.787 0.992 9.649 1.00 0.00 O ATOM 0 H ASP A 32 -6.502 1.151 6.287 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.309 3.251 7.266 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.649 1.172 8.445 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.197 2.739 9.086 1.00 0.00 H new ATOM 462 N LEU A 33 -5.763 3.943 5.772 1.00 0.00 N ATOM 463 CA LEU A 33 -4.758 4.921 5.392 1.00 0.00 C ATOM 464 C LEU A 33 -5.429 6.278 5.172 1.00 0.00 C ATOM 465 O LEU A 33 -6.646 6.354 5.011 1.00 0.00 O ATOM 466 CB LEU A 33 -3.960 4.427 4.183 1.00 0.00 C ATOM 467 CG LEU A 33 -2.792 3.488 4.488 1.00 0.00 C ATOM 468 CD1 LEU A 33 -2.271 2.827 3.211 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.683 4.221 5.247 1.00 0.00 C ATOM 0 H LEU A 33 -6.042 3.306 5.026 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.031 5.051 6.194 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.644 3.916 3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.573 5.295 3.649 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.155 2.692 5.137 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.441 2.165 3.457 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.071 2.250 2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.929 3.595 2.517 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.865 3.531 5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.316 5.051 4.643 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.078 4.604 6.188 1.00 0.00 H new ATOM 481 N PRO A 34 -4.585 7.344 5.173 1.00 0.00 N ATOM 482 CA PRO A 34 -5.084 8.694 4.976 1.00 0.00 C ATOM 483 C PRO A 34 -5.444 8.937 3.509 1.00 0.00 C ATOM 484 O PRO A 34 -5.156 8.106 2.650 1.00 0.00 O ATOM 485 CB PRO A 34 -3.970 9.602 5.472 1.00 0.00 C ATOM 486 CG PRO A 34 -2.714 8.746 5.495 1.00 0.00 C ATOM 487 CD PRO A 34 -3.138 7.293 5.361 1.00 0.00 C ATOM 0 HA PRO A 34 -6.008 8.884 5.522 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.845 10.462 4.814 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.196 9.991 6.465 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.047 9.026 4.680 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.165 8.899 6.424 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.646 6.813 4.515 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.874 6.720 6.250 1.00 0.00 H new ATOM 495 N ALA A 35 -6.069 10.081 3.268 1.00 0.00 N ATOM 496 CA ALA A 35 -6.472 10.443 1.920 1.00 0.00 C ATOM 497 C ALA A 35 -5.344 11.231 1.250 1.00 0.00 C ATOM 498 O ALA A 35 -5.535 11.807 0.180 1.00 0.00 O ATOM 499 CB ALA A 35 -7.782 11.232 1.973 1.00 0.00 C ATOM 0 H ALA A 35 -6.306 10.768 3.983 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.653 9.551 1.321 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.084 11.504 0.962 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.558 10.619 2.431 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.638 12.137 2.564 1.00 0.00 H new ATOM 505 N ASP A 36 -4.194 11.231 1.908 1.00 0.00 N ATOM 506 CA ASP A 36 -3.036 11.939 1.389 1.00 0.00 C ATOM 507 C ASP A 36 -1.883 10.951 1.199 1.00 0.00 C ATOM 508 O ASP A 36 -0.769 11.349 0.863 1.00 0.00 O ATOM 509 CB ASP A 36 -2.572 13.025 2.363 1.00 0.00 C ATOM 510 CG ASP A 36 -2.476 14.430 1.766 1.00 0.00 C ATOM 511 OD1 ASP A 36 -2.762 14.641 0.578 1.00 0.00 O ATOM 512 OD2 ASP A 36 -2.084 15.345 2.587 1.00 0.00 O ATOM 0 H ASP A 36 -4.039 10.752 2.795 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.319 12.400 0.443 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.260 13.052 3.208 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.594 12.746 2.756 1.00 0.00 H new ATOM 518 N TRP A 37 -2.191 9.682 1.422 1.00 0.00 N ATOM 519 CA TRP A 37 -1.194 8.634 1.279 1.00 0.00 C ATOM 520 C TRP A 37 -1.135 8.237 -0.197 1.00 0.00 C ATOM 521 O TRP A 37 -2.156 8.223 -0.882 1.00 0.00 O ATOM 522 CB TRP A 37 -1.502 7.455 2.204 1.00 0.00 C ATOM 523 CG TRP A 37 -0.366 6.436 2.313 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.557 6.330 3.279 1.00 0.00 C ATOM 525 CD2 TRP A 37 -0.068 5.377 1.379 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.425 5.285 3.037 1.00 0.00 N ATOM 527 CE2 TRP A 37 1.033 4.687 1.845 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.707 5.015 0.180 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.590 3.592 1.174 1.00 0.00 C ATOM 530 CZ3 TRP A 37 -0.137 3.918 -0.478 1.00 0.00 C ATOM 531 CH2 TRP A 37 0.970 3.213 -0.023 1.00 0.00 C ATOM 0 H TRP A 37 -3.116 9.356 1.701 1.00 0.00 H new ATOM 0 HA TRP A 37 -0.210 8.992 1.583 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.730 7.837 3.199 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.397 6.948 1.844 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.614 6.981 4.139 1.00 0.00 H new ATOM 0 HE1 TRP A 37 2.210 5.003 3.625 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.569 5.541 -0.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.452 3.067 1.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.590 3.598 -1.405 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.351 2.376 -0.590 1.00 0.00 H new ATOM 542 N VAL A 38 0.073 7.923 -0.644 1.00 0.00 N ATOM 543 CA VAL A 38 0.279 7.526 -2.026 1.00 0.00 C ATOM 544 C VAL A 38 1.559 6.694 -2.128 1.00 0.00 C ATOM 545 O VAL A 38 2.538 6.968 -1.436 1.00 0.00 O ATOM 546 CB VAL A 38 0.296 8.762 -2.929 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.110 9.347 -3.083 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.272 9.814 -2.399 1.00 0.00 C ATOM 0 H VAL A 38 0.918 7.936 -0.073 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.544 6.900 -2.370 1.00 0.00 H new ATOM 0 HB VAL A 38 0.640 8.452 -3.916 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.070 10.224 -3.729 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.769 8.600 -3.526 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.494 9.634 -2.104 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.265 10.682 -3.059 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.971 10.118 -1.397 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.277 9.393 -2.364 1.00 0.00 H new ATOM 558 N CYS A 39 1.510 5.695 -2.997 1.00 0.00 N ATOM 559 CA CYS A 39 2.653 4.821 -3.198 1.00 0.00 C ATOM 560 C CYS A 39 3.921 5.677 -3.176 1.00 0.00 C ATOM 561 O CYS A 39 4.235 6.354 -4.154 1.00 0.00 O ATOM 562 CB CYS A 39 2.530 4.017 -4.494 1.00 0.00 C ATOM 563 SG CYS A 39 4.068 3.182 -5.028 1.00 0.00 S ATOM 0 H CYS A 39 0.696 5.471 -3.570 1.00 0.00 H new ATOM 0 HA CYS A 39 2.697 4.086 -2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.751 3.266 -4.366 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.201 4.685 -5.290 1.00 0.00 H new ATOM 0 HG CYS A 39 4.326 2.193 -4.225 1.00 0.00 H new ATOM 568 N PRO A 40 4.635 5.618 -2.019 1.00 0.00 N ATOM 569 CA PRO A 40 5.862 6.379 -1.857 1.00 0.00 C ATOM 570 C PRO A 40 7.011 5.740 -2.640 1.00 0.00 C ATOM 571 O PRO A 40 8.101 5.548 -2.103 1.00 0.00 O ATOM 572 CB PRO A 40 6.110 6.410 -0.358 1.00 0.00 C ATOM 573 CG PRO A 40 5.277 5.281 0.226 1.00 0.00 C ATOM 574 CD PRO A 40 4.294 4.827 -0.841 1.00 0.00 C ATOM 0 HA PRO A 40 5.786 7.391 -2.256 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.168 6.271 -0.134 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.818 7.371 0.066 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.917 4.454 0.532 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.746 5.619 1.116 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.390 3.760 -1.039 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.264 5.002 -0.531 1.00 0.00 H new ATOM 582 N VAL A 41 6.728 5.429 -3.896 1.00 0.00 N ATOM 583 CA VAL A 41 7.724 4.816 -4.758 1.00 0.00 C ATOM 584 C VAL A 41 7.649 5.449 -6.148 1.00 0.00 C ATOM 585 O VAL A 41 8.668 5.854 -6.707 1.00 0.00 O ATOM 586 CB VAL A 41 7.533 3.298 -4.781 1.00 0.00 C ATOM 587 CG1 VAL A 41 8.631 2.620 -5.603 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.481 2.730 -3.362 1.00 0.00 C ATOM 0 H VAL A 41 5.823 5.590 -4.338 1.00 0.00 H new ATOM 0 HA VAL A 41 8.727 4.998 -4.372 1.00 0.00 H new ATOM 0 HB VAL A 41 6.577 3.088 -5.261 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.472 1.542 -5.603 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.601 2.992 -6.627 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.604 2.843 -5.165 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.345 1.650 -3.407 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.413 2.957 -2.845 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.648 3.178 -2.821 1.00 0.00 H new ATOM 598 N CYS A 42 6.432 5.516 -6.668 1.00 0.00 N ATOM 599 CA CYS A 42 6.210 6.094 -7.983 1.00 0.00 C ATOM 600 C CYS A 42 5.375 7.365 -7.814 1.00 0.00 C ATOM 601 O CYS A 42 5.540 8.324 -8.566 1.00 0.00 O ATOM 602 CB CYS A 42 5.545 5.096 -8.934 1.00 0.00 C ATOM 603 SG CYS A 42 3.753 4.852 -8.660 1.00 0.00 S ATOM 0 H CYS A 42 5.589 5.180 -6.202 1.00 0.00 H new ATOM 0 HA CYS A 42 7.167 6.347 -8.439 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.699 5.434 -9.959 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.047 4.134 -8.837 1.00 0.00 H new ATOM 0 HG CYS A 42 3.478 5.034 -7.403 1.00 0.00 H new ATOM 608 N GLY A 43 4.496 7.330 -6.824 1.00 0.00 N ATOM 609 CA GLY A 43 3.634 8.467 -6.547 1.00 0.00 C ATOM 610 C GLY A 43 2.159 8.076 -6.651 1.00 0.00 C ATOM 611 O GLY A 43 1.312 8.648 -5.967 1.00 0.00 O ATOM 0 H GLY A 43 4.362 6.532 -6.203 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.842 8.851 -5.548 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.851 9.272 -7.249 1.00 0.00 H new ATOM 615 N ALA A 44 1.897 7.103 -7.511 1.00 0.00 N ATOM 616 CA ALA A 44 0.539 6.628 -7.713 1.00 0.00 C ATOM 617 C ALA A 44 -0.266 6.838 -6.429 1.00 0.00 C ATOM 618 O ALA A 44 0.266 6.701 -5.329 1.00 0.00 O ATOM 619 CB ALA A 44 0.570 5.162 -8.149 1.00 0.00 C ATOM 0 H ALA A 44 2.603 6.630 -8.076 1.00 0.00 H new ATOM 0 HA ALA A 44 0.049 7.193 -8.506 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.449 4.806 -8.300 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.128 5.071 -9.081 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.053 4.563 -7.377 1.00 0.00 H new ATOM 625 N PRO A 45 -1.570 7.175 -6.617 1.00 0.00 N ATOM 626 CA PRO A 45 -2.454 7.405 -5.487 1.00 0.00 C ATOM 627 C PRO A 45 -2.855 6.084 -4.826 1.00 0.00 C ATOM 628 O PRO A 45 -2.770 5.025 -5.447 1.00 0.00 O ATOM 629 CB PRO A 45 -3.639 8.164 -6.061 1.00 0.00 C ATOM 630 CG PRO A 45 -3.598 7.927 -7.562 1.00 0.00 C ATOM 631 CD PRO A 45 -2.236 7.346 -7.905 1.00 0.00 C ATOM 0 HA PRO A 45 -1.978 7.979 -4.692 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -4.576 7.806 -5.634 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.570 9.227 -5.831 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.392 7.243 -7.862 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.761 8.860 -8.100 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.332 6.396 -8.430 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.673 8.015 -8.556 1.00 0.00 H new ATOM 639 N LYS A 46 -3.283 6.189 -3.577 1.00 0.00 N ATOM 640 CA LYS A 46 -3.697 5.016 -2.826 1.00 0.00 C ATOM 641 C LYS A 46 -4.843 4.322 -3.564 1.00 0.00 C ATOM 642 O LYS A 46 -5.087 3.134 -3.361 1.00 0.00 O ATOM 643 CB LYS A 46 -4.035 5.396 -1.383 1.00 0.00 C ATOM 644 CG LYS A 46 -5.436 6.005 -1.290 1.00 0.00 C ATOM 645 CD LYS A 46 -6.453 4.970 -0.805 1.00 0.00 C ATOM 646 CE LYS A 46 -6.395 4.817 0.717 1.00 0.00 C ATOM 647 NZ LYS A 46 -7.053 5.965 1.379 1.00 0.00 N ATOM 0 H LYS A 46 -3.352 7.069 -3.066 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.880 4.298 -2.759 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.976 4.513 -0.747 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.299 6.108 -1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.422 6.854 -0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.736 6.386 -2.266 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -7.456 5.272 -1.106 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.254 4.009 -1.279 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.884 3.889 1.014 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -5.357 4.748 1.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.642 5.622 2.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.329 6.615 1.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -7.651 6.466 0.691 1.00 0.00 H new ATOM 660 N SER A 47 -5.516 5.093 -4.405 1.00 0.00 N ATOM 661 CA SER A 47 -6.631 4.567 -5.175 1.00 0.00 C ATOM 662 C SER A 47 -6.119 3.603 -6.246 1.00 0.00 C ATOM 663 O SER A 47 -6.907 2.929 -6.907 1.00 0.00 O ATOM 664 CB SER A 47 -7.437 5.697 -5.819 1.00 0.00 C ATOM 665 OG SER A 47 -8.835 5.419 -5.825 1.00 0.00 O ATOM 0 H SER A 47 -5.311 6.078 -4.570 1.00 0.00 H new ATOM 0 HA SER A 47 -7.291 4.027 -4.496 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.254 6.626 -5.279 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.093 5.850 -6.842 1.00 0.00 H new ATOM 0 HG SER A 47 -9.315 6.164 -6.243 1.00 0.00 H new ATOM 671 N GLU A 48 -4.801 3.568 -6.384 1.00 0.00 N ATOM 672 CA GLU A 48 -4.175 2.697 -7.364 1.00 0.00 C ATOM 673 C GLU A 48 -3.492 1.519 -6.667 1.00 0.00 C ATOM 674 O GLU A 48 -2.443 1.054 -7.110 1.00 0.00 O ATOM 675 CB GLU A 48 -3.180 3.473 -8.230 1.00 0.00 C ATOM 676 CG GLU A 48 -3.888 4.568 -9.031 1.00 0.00 C ATOM 677 CD GLU A 48 -3.081 4.946 -10.274 1.00 0.00 C ATOM 678 OE1 GLU A 48 -2.577 4.060 -10.980 1.00 0.00 O ATOM 679 OE2 GLU A 48 -2.986 6.213 -10.498 1.00 0.00 O ATOM 0 H GLU A 48 -4.150 4.129 -5.834 1.00 0.00 H new ATOM 0 HA GLU A 48 -4.951 2.305 -8.022 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.412 3.919 -7.598 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.674 2.789 -8.911 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.879 4.224 -9.327 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.030 5.448 -8.404 1.00 0.00 H new ATOM 687 N PHE A 49 -4.115 1.069 -5.587 1.00 0.00 N ATOM 688 CA PHE A 49 -3.580 -0.046 -4.825 1.00 0.00 C ATOM 689 C PHE A 49 -4.609 -1.172 -4.706 1.00 0.00 C ATOM 690 O PHE A 49 -5.793 -0.916 -4.491 1.00 0.00 O ATOM 691 CB PHE A 49 -3.257 0.483 -3.426 1.00 0.00 C ATOM 692 CG PHE A 49 -1.760 0.532 -3.111 1.00 0.00 C ATOM 693 CD1 PHE A 49 -1.061 -0.622 -2.945 1.00 0.00 C ATOM 694 CD2 PHE A 49 -1.129 1.732 -2.996 1.00 0.00 C ATOM 695 CE1 PHE A 49 0.327 -0.576 -2.652 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.260 1.778 -2.703 1.00 0.00 C ATOM 697 CZ PHE A 49 0.959 0.623 -2.537 1.00 0.00 C ATOM 0 H PHE A 49 -4.985 1.457 -5.222 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.697 -0.448 -5.322 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -3.673 1.485 -3.322 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.753 -0.146 -2.687 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -1.562 -1.574 -3.036 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.684 2.649 -3.127 1.00 0.00 H new ATOM 0 HE1 PHE A 49 0.882 -1.493 -2.520 1.00 0.00 H new ATOM 0 HE2 PHE A 49 0.761 2.730 -2.612 1.00 0.00 H new ATOM 0 HZ PHE A 49 2.015 0.658 -2.314 1.00 0.00 H new ATOM 707 N GLU A 50 -4.120 -2.395 -4.851 1.00 0.00 N ATOM 708 CA GLU A 50 -4.983 -3.561 -4.762 1.00 0.00 C ATOM 709 C GLU A 50 -4.297 -4.669 -3.960 1.00 0.00 C ATOM 710 O GLU A 50 -3.078 -4.822 -4.023 1.00 0.00 O ATOM 711 CB GLU A 50 -5.379 -4.057 -6.154 1.00 0.00 C ATOM 712 CG GLU A 50 -5.922 -5.486 -6.093 1.00 0.00 C ATOM 713 CD GLU A 50 -6.919 -5.743 -7.225 1.00 0.00 C ATOM 714 OE1 GLU A 50 -7.000 -4.947 -8.172 1.00 0.00 O ATOM 715 OE2 GLU A 50 -7.627 -6.814 -7.096 1.00 0.00 O ATOM 0 H GLU A 50 -3.138 -2.604 -5.029 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.896 -3.274 -4.241 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.134 -3.395 -6.579 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -4.514 -4.021 -6.817 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -5.097 -6.195 -6.162 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -6.407 -5.654 -5.131 1.00 0.00 H new ATOM 723 N ALA A 51 -5.110 -5.413 -3.224 1.00 0.00 N ATOM 724 CA ALA A 51 -4.597 -6.502 -2.410 1.00 0.00 C ATOM 725 C ALA A 51 -4.254 -7.689 -3.313 1.00 0.00 C ATOM 726 O ALA A 51 -5.146 -8.347 -3.845 1.00 0.00 O ATOM 727 CB ALA A 51 -5.624 -6.864 -1.336 1.00 0.00 C ATOM 0 H ALA A 51 -6.120 -5.283 -3.174 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.683 -6.202 -1.898 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.239 -7.681 -0.725 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.811 -5.996 -0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.554 -7.174 -1.812 1.00 0.00 H new ATOM 733 N ALA A 52 -2.958 -7.926 -3.457 1.00 0.00 N ATOM 734 CA ALA A 52 -2.486 -9.022 -4.286 1.00 0.00 C ATOM 735 C ALA A 52 -0.956 -9.039 -4.277 1.00 0.00 C ATOM 736 O ALA A 52 -0.345 -10.078 -4.029 1.00 0.00 O ATOM 737 CB ALA A 52 -3.059 -8.879 -5.697 1.00 0.00 C ATOM 0 H ALA A 52 -2.221 -7.378 -3.014 1.00 0.00 H new ATOM 0 HA ALA A 52 -2.829 -9.978 -3.891 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.705 -9.701 -6.319 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.148 -8.901 -5.652 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.733 -7.932 -6.128 1.00 0.00 H new