USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -114:sc= 0.22 (180deg=-1.91!) USER MOD Single : A 10 HIS : no HD1:sc=-0.00376 X(o=-0.0038,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -120:sc= -0.105 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -5.502 4.205 -3.811 1.00 0.00 N ATOM 49 CA CYS A 4 -4.312 3.484 -3.375 1.00 0.00 C ATOM 50 C CYS A 4 -3.728 2.668 -4.524 1.00 0.00 C ATOM 51 O CYS A 4 -4.225 2.725 -5.649 1.00 0.00 O ATOM 52 CB CYS A 4 -4.646 2.566 -2.197 1.00 0.00 C ATOM 53 SG CYS A 4 -5.552 3.386 -0.847 1.00 0.00 S ATOM 0 HA CYS A 4 -3.569 4.214 -3.053 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.239 1.727 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.719 2.152 -1.799 1.00 0.00 H new ATOM 58 N TYR A 5 -2.674 1.909 -4.237 1.00 0.00 N ATOM 59 CA TYR A 5 -2.023 1.092 -5.257 1.00 0.00 C ATOM 60 C TYR A 5 -1.543 -0.237 -4.679 1.00 0.00 C ATOM 61 O TYR A 5 -0.939 -0.279 -3.607 1.00 0.00 O ATOM 62 CB TYR A 5 -0.837 1.845 -5.864 1.00 0.00 C ATOM 63 CG TYR A 5 -1.211 3.175 -6.479 1.00 0.00 C ATOM 64 CD1 TYR A 5 -1.755 3.245 -7.756 1.00 0.00 C ATOM 65 CD2 TYR A 5 -1.024 4.360 -5.780 1.00 0.00 C ATOM 66 CE1 TYR A 5 -2.099 4.459 -8.318 1.00 0.00 C ATOM 67 CE2 TYR A 5 -1.367 5.579 -6.336 1.00 0.00 C ATOM 68 CZ TYR A 5 -1.904 5.622 -7.605 1.00 0.00 C ATOM 69 OH TYR A 5 -2.247 6.834 -8.161 1.00 0.00 O ATOM 0 H TYR A 5 -2.254 1.843 -3.310 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.758 0.885 -6.035 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.088 2.011 -5.089 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.373 1.220 -6.627 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.911 2.336 -8.318 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -0.604 4.329 -4.786 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.519 4.497 -9.312 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.215 6.492 -5.779 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.046 7.553 -7.527 1.00 0.00 H new ATOM 79 N CYS A 6 -1.815 -1.319 -5.401 1.00 0.00 N ATOM 80 CA CYS A 6 -1.405 -2.653 -4.975 1.00 0.00 C ATOM 81 C CYS A 6 0.029 -2.937 -5.411 1.00 0.00 C ATOM 82 O CYS A 6 0.379 -2.747 -6.577 1.00 0.00 O ATOM 83 CB CYS A 6 -2.349 -3.707 -5.559 1.00 0.00 C ATOM 84 SG CYS A 6 -1.725 -5.416 -5.444 1.00 0.00 S ATOM 0 H CYS A 6 -2.320 -1.298 -6.287 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.453 -2.698 -3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.307 -3.647 -5.042 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.536 -3.470 -6.606 1.00 0.00 H new ATOM 89 N ARG A 7 0.859 -3.389 -4.474 1.00 0.00 N ATOM 90 CA ARG A 7 2.256 -3.689 -4.778 1.00 0.00 C ATOM 91 C ARG A 7 2.668 -5.050 -4.230 1.00 0.00 C ATOM 92 O ARG A 7 1.885 -5.731 -3.568 1.00 0.00 O ATOM 93 CB ARG A 7 3.171 -2.600 -4.213 1.00 0.00 C ATOM 94 CG ARG A 7 3.009 -1.252 -4.897 1.00 0.00 C ATOM 95 CD ARG A 7 4.099 -0.279 -4.477 1.00 0.00 C ATOM 96 NE ARG A 7 3.963 1.017 -5.138 1.00 0.00 N ATOM 97 CZ ARG A 7 4.989 1.709 -5.628 1.00 0.00 C ATOM 98 NH1 ARG A 7 6.224 1.231 -5.531 1.00 0.00 N ATOM 99 NH2 ARG A 7 4.781 2.879 -6.215 1.00 0.00 N ATOM 0 H ARG A 7 0.591 -3.555 -3.504 1.00 0.00 H new ATOM 0 HA ARG A 7 2.358 -3.717 -5.863 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.969 -2.484 -3.148 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.208 -2.923 -4.307 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.037 -1.386 -5.978 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.033 -0.834 -4.652 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.064 -0.140 -3.396 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.075 -0.705 -4.712 1.00 0.00 H new ATOM 0 HE ARG A 7 3.028 1.414 -5.229 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.389 0.331 -5.080 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.008 1.764 -5.908 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.834 3.250 -6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.568 3.408 -6.590 1.00 0.00 H new ATOM 113 N LYS A 8 3.909 -5.439 -4.514 1.00 0.00 N ATOM 114 CA LYS A 8 4.443 -6.719 -4.061 1.00 0.00 C ATOM 115 C LYS A 8 5.709 -6.518 -3.234 1.00 0.00 C ATOM 116 O LYS A 8 6.782 -6.260 -3.780 1.00 0.00 O ATOM 117 CB LYS A 8 4.746 -7.618 -5.263 1.00 0.00 C ATOM 118 CG LYS A 8 5.393 -8.943 -4.891 1.00 0.00 C ATOM 119 CD LYS A 8 5.964 -9.647 -6.113 1.00 0.00 C ATOM 120 CE LYS A 8 4.866 -10.140 -7.042 1.00 0.00 C ATOM 121 NZ LYS A 8 4.024 -11.188 -6.403 1.00 0.00 N ATOM 0 H LYS A 8 4.566 -4.881 -5.059 1.00 0.00 H new ATOM 0 HA LYS A 8 3.692 -7.198 -3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.818 -7.816 -5.800 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.403 -7.083 -5.948 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.187 -8.770 -4.165 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.656 -9.587 -4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.619 -8.964 -6.654 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.577 -10.490 -5.794 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.237 -9.300 -7.338 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.313 -10.539 -7.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.158 -12.092 -6.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.301 -11.296 -5.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.023 -10.909 -6.456 1.00 0.00 H new ATOM 135 N GLY A 9 5.578 -6.638 -1.917 1.00 0.00 N ATOM 136 CA GLY A 9 6.723 -6.470 -1.042 1.00 0.00 C ATOM 137 C GLY A 9 6.667 -5.183 -0.243 1.00 0.00 C ATOM 138 O GLY A 9 5.833 -5.035 0.650 1.00 0.00 O ATOM 0 H GLY A 9 4.701 -6.848 -1.441 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.778 -7.316 -0.357 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.635 -6.483 -1.638 1.00 0.00 H new ATOM 142 N HIS A 10 7.557 -4.250 -0.566 1.00 0.00 N ATOM 143 CA HIS A 10 7.610 -2.973 0.134 1.00 0.00 C ATOM 144 C HIS A 10 7.359 -1.813 -0.824 1.00 0.00 C ATOM 145 O HIS A 10 7.996 -1.711 -1.873 1.00 0.00 O ATOM 146 CB HIS A 10 8.970 -2.803 0.815 1.00 0.00 C ATOM 147 CG HIS A 10 8.971 -1.776 1.901 1.00 0.00 C ATOM 148 ND1 HIS A 10 8.508 -2.030 3.174 1.00 0.00 N ATOM 149 CD2 HIS A 10 9.383 -0.486 1.902 1.00 0.00 C ATOM 150 CE1 HIS A 10 8.635 -0.941 3.912 1.00 0.00 C ATOM 151 NE2 HIS A 10 9.164 0.009 3.165 1.00 0.00 N ATOM 0 H HIS A 10 8.250 -4.355 -1.307 1.00 0.00 H new ATOM 0 HA HIS A 10 6.826 -2.968 0.891 1.00 0.00 H new ATOM 0 HB2 HIS A 10 9.280 -3.761 1.232 1.00 0.00 H new ATOM 0 HB3 HIS A 10 9.711 -2.527 0.065 1.00 0.00 H new ATOM 0 HD2 HIS A 10 9.805 0.053 1.066 1.00 0.00 H new ATOM 0 HE1 HIS A 10 8.354 -0.845 4.950 1.00 0.00 H new ATOM 0 HE2 HIS A 10 9.376 0.957 3.475 1.00 0.00 H new ATOM 160 N CYS A 11 6.426 -0.940 -0.455 1.00 0.00 N ATOM 161 CA CYS A 11 6.087 0.216 -1.278 1.00 0.00 C ATOM 162 C CYS A 11 7.107 1.335 -1.089 1.00 0.00 C ATOM 163 O CYS A 11 7.975 1.255 -0.221 1.00 0.00 O ATOM 164 CB CYS A 11 4.683 0.721 -0.928 1.00 0.00 C ATOM 165 SG CYS A 11 4.081 2.072 -1.993 1.00 0.00 S ATOM 0 H CYS A 11 5.891 -1.012 0.410 1.00 0.00 H new ATOM 0 HA CYS A 11 6.104 -0.093 -2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.984 -0.113 -0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.681 1.062 0.107 1.00 0.00 H new ATOM 170 N LYS A 12 6.997 2.377 -1.906 1.00 0.00 N ATOM 171 CA LYS A 12 7.912 3.510 -1.830 1.00 0.00 C ATOM 172 C LYS A 12 7.594 4.388 -0.624 1.00 0.00 C ATOM 173 O LYS A 12 8.499 4.864 0.062 1.00 0.00 O ATOM 174 CB LYS A 12 7.839 4.338 -3.116 1.00 0.00 C ATOM 175 CG LYS A 12 6.464 4.927 -3.387 1.00 0.00 C ATOM 176 CD LYS A 12 6.461 5.780 -4.646 1.00 0.00 C ATOM 177 CE LYS A 12 5.121 6.470 -4.846 1.00 0.00 C ATOM 178 NZ LYS A 12 5.106 7.305 -6.078 1.00 0.00 N ATOM 0 H LYS A 12 6.283 2.460 -2.629 1.00 0.00 H new ATOM 0 HA LYS A 12 8.924 3.121 -1.714 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.566 5.148 -3.058 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.128 3.710 -3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.736 4.122 -3.490 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.152 5.532 -2.536 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.251 6.528 -4.582 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.683 5.155 -5.511 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.332 5.720 -4.906 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.902 7.095 -3.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.176 7.758 -6.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.842 8.037 -6.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.290 6.704 -6.907 1.00 0.00 H new ATOM 192 N ARG A 13 6.305 4.594 -0.368 1.00 0.00 N ATOM 193 CA ARG A 13 5.877 5.420 0.755 1.00 0.00 C ATOM 194 C ARG A 13 4.376 5.278 0.999 1.00 0.00 C ATOM 195 O ARG A 13 3.594 5.145 0.057 1.00 0.00 O ATOM 196 CB ARG A 13 6.232 6.884 0.493 1.00 0.00 C ATOM 197 CG ARG A 13 5.418 7.520 -0.624 1.00 0.00 C ATOM 198 CD ARG A 13 5.980 8.873 -1.028 1.00 0.00 C ATOM 199 NE ARG A 13 6.080 9.788 0.107 1.00 0.00 N ATOM 200 CZ ARG A 13 6.846 10.875 0.112 1.00 0.00 C ATOM 201 NH1 ARG A 13 7.577 11.181 -0.952 1.00 0.00 N ATOM 202 NH2 ARG A 13 6.883 11.657 1.183 1.00 0.00 N ATOM 0 H ARG A 13 5.543 4.202 -0.921 1.00 0.00 H new ATOM 0 HA ARG A 13 6.400 5.079 1.649 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.083 7.455 1.410 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.291 6.953 0.244 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.407 6.857 -1.489 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.384 7.637 -0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.966 8.737 -1.472 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.344 9.315 -1.795 1.00 0.00 H new ATOM 0 HE ARG A 13 5.532 9.581 0.942 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.552 10.582 -1.777 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.163 12.015 -0.945 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.324 11.425 2.004 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.471 12.491 1.186 1.00 0.00 H new ATOM 216 N GLY A 14 3.982 5.310 2.269 1.00 0.00 N ATOM 217 CA GLY A 14 2.578 5.188 2.616 1.00 0.00 C ATOM 218 C GLY A 14 2.072 3.761 2.514 1.00 0.00 C ATOM 219 O GLY A 14 1.085 3.493 1.826 1.00 0.00 O ATOM 0 H GLY A 14 4.611 5.418 3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.426 5.551 3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.988 5.826 1.958 1.00 0.00 H new ATOM 223 N GLU A 15 2.747 2.845 3.204 1.00 0.00 N ATOM 224 CA GLU A 15 2.359 1.439 3.189 1.00 0.00 C ATOM 225 C GLU A 15 1.231 1.187 4.183 1.00 0.00 C ATOM 226 O GLU A 15 1.037 1.962 5.120 1.00 0.00 O ATOM 227 CB GLU A 15 3.555 0.544 3.527 1.00 0.00 C ATOM 228 CG GLU A 15 4.828 0.905 2.778 1.00 0.00 C ATOM 229 CD GLU A 15 5.590 2.040 3.435 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.222 1.799 4.485 1.00 0.00 O ATOM 231 OE2 GLU A 15 5.557 3.166 2.900 1.00 0.00 O ATOM 0 H GLU A 15 3.564 3.052 3.779 1.00 0.00 H new ATOM 0 HA GLU A 15 2.010 1.196 2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.747 0.601 4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.296 -0.491 3.304 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.471 0.027 2.718 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.576 1.186 1.755 1.00 0.00 H new ATOM 238 N ARG A 16 0.490 0.104 3.976 1.00 0.00 N ATOM 239 CA ARG A 16 -0.617 -0.236 4.862 1.00 0.00 C ATOM 240 C ARG A 16 -1.104 -1.661 4.618 1.00 0.00 C ATOM 241 O ARG A 16 -0.909 -2.224 3.538 1.00 0.00 O ATOM 242 CB ARG A 16 -1.773 0.747 4.667 1.00 0.00 C ATOM 243 CG ARG A 16 -2.719 0.814 5.854 1.00 0.00 C ATOM 244 CD ARG A 16 -2.068 1.503 7.041 1.00 0.00 C ATOM 245 NE ARG A 16 -1.700 2.883 6.736 1.00 0.00 N ATOM 246 CZ ARG A 16 -0.772 3.565 7.399 1.00 0.00 C ATOM 247 NH1 ARG A 16 -0.117 2.999 8.405 1.00 0.00 N ATOM 248 NH2 ARG A 16 -0.496 4.816 7.056 1.00 0.00 N ATOM 0 H ARG A 16 0.635 -0.550 3.207 1.00 0.00 H new ATOM 0 HA ARG A 16 -0.255 -0.169 5.888 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.367 1.741 4.480 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.337 0.461 3.779 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.624 1.351 5.570 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.022 -0.194 6.137 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.753 1.489 7.889 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.179 0.948 7.340 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.184 3.351 5.969 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.325 2.037 8.672 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.595 3.526 8.911 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.996 5.255 6.283 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.216 5.339 7.565 1.00 0.00 H new ATOM 262 N VAL A 17 -1.740 -2.238 5.634 1.00 0.00 N ATOM 263 CA VAL A 17 -2.265 -3.594 5.537 1.00 0.00 C ATOM 264 C VAL A 17 -3.719 -3.642 6.000 1.00 0.00 C ATOM 265 O VAL A 17 -4.127 -4.546 6.731 1.00 0.00 O ATOM 266 CB VAL A 17 -1.427 -4.586 6.370 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.720 -6.019 5.950 1.00 0.00 C ATOM 268 CG2 VAL A 17 0.057 -4.277 6.238 1.00 0.00 C ATOM 0 H VAL A 17 -1.904 -1.786 6.534 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.209 -3.889 4.489 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.705 -4.475 7.418 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.119 -6.704 6.549 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.777 -6.234 6.104 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.473 -6.147 4.896 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.631 -4.988 6.833 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.354 -4.356 5.192 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.251 -3.265 6.594 1.00 0.00 H new ATOM 278 N ARG A 18 -4.495 -2.655 5.568 1.00 0.00 N ATOM 279 CA ARG A 18 -5.907 -2.576 5.926 1.00 0.00 C ATOM 280 C ARG A 18 -6.745 -3.360 4.923 1.00 0.00 C ATOM 281 O ARG A 18 -7.836 -3.836 5.239 1.00 0.00 O ATOM 282 CB ARG A 18 -6.363 -1.114 5.971 1.00 0.00 C ATOM 283 CG ARG A 18 -7.826 -0.936 6.343 1.00 0.00 C ATOM 284 CD ARG A 18 -8.126 -1.484 7.730 1.00 0.00 C ATOM 285 NE ARG A 18 -7.334 -0.822 8.764 1.00 0.00 N ATOM 286 CZ ARG A 18 -7.222 -1.276 10.009 1.00 0.00 C ATOM 287 NH1 ARG A 18 -7.841 -2.392 10.371 1.00 0.00 N ATOM 288 NH2 ARG A 18 -6.488 -0.614 10.894 1.00 0.00 N ATOM 0 H ARG A 18 -4.170 -1.897 4.968 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.043 -3.013 6.915 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.747 -0.574 6.690 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.188 -0.659 4.996 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.084 0.122 6.306 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.452 -1.443 5.609 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.186 -1.357 7.948 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.923 -2.555 7.748 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.840 0.036 8.517 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.405 -2.905 9.694 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.753 -2.737 11.327 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.009 0.244 10.620 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.403 -0.963 11.849 1.00 0.00 H new ATOM 302 N GLY A 19 -6.217 -3.485 3.711 1.00 0.00 N ATOM 303 CA GLY A 19 -6.901 -4.216 2.664 1.00 0.00 C ATOM 304 C GLY A 19 -5.929 -5.000 1.808 1.00 0.00 C ATOM 305 O GLY A 19 -5.678 -4.642 0.658 1.00 0.00 O ATOM 0 H GLY A 19 -5.319 -3.089 3.434 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.627 -4.897 3.109 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.459 -3.520 2.038 1.00 0.00 H new ATOM 309 N THR A 20 -5.379 -6.069 2.381 1.00 0.00 N ATOM 310 CA THR A 20 -4.411 -6.911 1.683 1.00 0.00 C ATOM 311 C THR A 20 -4.819 -7.161 0.235 1.00 0.00 C ATOM 312 O THR A 20 -5.956 -7.537 -0.050 1.00 0.00 O ATOM 313 CB THR A 20 -4.222 -8.263 2.398 1.00 0.00 C ATOM 314 OG1 THR A 20 -3.337 -9.098 1.643 1.00 0.00 O ATOM 315 CG2 THR A 20 -5.556 -8.970 2.589 1.00 0.00 C ATOM 0 H THR A 20 -5.589 -6.373 3.332 1.00 0.00 H new ATOM 0 HA THR A 20 -3.466 -6.367 1.692 1.00 0.00 H new ATOM 0 HB THR A 20 -3.790 -8.070 3.380 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.804 -9.920 1.384 1.00 0.00 H new ATOM 0 HG21 THR A 20 -5.394 -9.921 3.096 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.216 -8.346 3.191 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.015 -9.150 1.617 1.00 0.00 H new ATOM 323 N CYS A 21 -3.874 -6.945 -0.675 1.00 0.00 N ATOM 324 CA CYS A 21 -4.115 -7.136 -2.099 1.00 0.00 C ATOM 325 C CYS A 21 -3.965 -8.603 -2.490 1.00 0.00 C ATOM 326 O CYS A 21 -4.563 -9.060 -3.464 1.00 0.00 O ATOM 327 CB CYS A 21 -3.146 -6.276 -2.912 1.00 0.00 C ATOM 328 SG CYS A 21 -3.305 -6.463 -4.717 1.00 0.00 S ATOM 0 H CYS A 21 -2.929 -6.636 -0.448 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.139 -6.830 -2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.303 -5.229 -2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.126 -6.527 -2.622 1.00 0.00 H new ATOM 333 N GLY A 22 -3.165 -9.337 -1.723 1.00 0.00 N ATOM 334 CA GLY A 22 -2.952 -10.744 -2.009 1.00 0.00 C ATOM 335 C GLY A 22 -2.137 -11.442 -0.937 1.00 0.00 C ATOM 336 O GLY A 22 -2.024 -10.949 0.185 1.00 0.00 O ATOM 0 H GLY A 22 -2.661 -8.983 -0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.917 -11.241 -2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.444 -10.843 -2.968 1.00 0.00 H new ATOM 340 N ILE A 23 -1.568 -12.591 -1.285 1.00 0.00 N ATOM 341 CA ILE A 23 -0.760 -13.360 -0.346 1.00 0.00 C ATOM 342 C ILE A 23 0.516 -12.608 0.024 1.00 0.00 C ATOM 343 O ILE A 23 0.719 -12.244 1.183 1.00 0.00 O ATOM 344 CB ILE A 23 -0.377 -14.737 -0.923 1.00 0.00 C ATOM 345 CG1 ILE A 23 -1.616 -15.446 -1.480 1.00 0.00 C ATOM 346 CG2 ILE A 23 0.292 -15.590 0.146 1.00 0.00 C ATOM 347 CD1 ILE A 23 -1.304 -16.736 -2.210 1.00 0.00 C ATOM 0 H ILE A 23 -1.652 -13.010 -2.211 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.369 -13.506 0.546 1.00 0.00 H new ATOM 0 HB ILE A 23 0.330 -14.589 -1.739 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.301 -15.660 -0.659 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.135 -14.771 -2.160 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.557 -16.560 -0.275 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.193 -15.089 0.500 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -0.395 -15.733 0.980 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.230 -17.180 -2.576 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.644 -16.527 -3.052 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.813 -17.430 -1.528 1.00 0.00 H new ATOM 359 N ARG A 24 1.370 -12.380 -0.969 1.00 0.00 N ATOM 360 CA ARG A 24 2.628 -11.675 -0.752 1.00 0.00 C ATOM 361 C ARG A 24 2.510 -10.209 -1.160 1.00 0.00 C ATOM 362 O ARG A 24 3.513 -9.501 -1.266 1.00 0.00 O ATOM 363 CB ARG A 24 3.752 -12.351 -1.542 1.00 0.00 C ATOM 364 CG ARG A 24 3.523 -12.350 -3.046 1.00 0.00 C ATOM 365 CD ARG A 24 4.566 -13.189 -3.769 1.00 0.00 C ATOM 366 NE ARG A 24 4.506 -14.594 -3.375 1.00 0.00 N ATOM 367 CZ ARG A 24 4.671 -15.608 -4.223 1.00 0.00 C ATOM 368 NH1 ARG A 24 4.897 -15.373 -5.508 1.00 0.00 N ATOM 369 NH2 ARG A 24 4.609 -16.857 -3.784 1.00 0.00 N ATOM 0 H ARG A 24 1.213 -12.674 -1.933 1.00 0.00 H new ATOM 0 HA ARG A 24 2.863 -11.716 0.312 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.693 -11.845 -1.325 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.858 -13.380 -1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.528 -12.738 -3.264 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.555 -11.326 -3.419 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.415 -13.107 -4.845 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.560 -12.795 -3.556 1.00 0.00 H new ATOM 0 HE ARG A 24 4.328 -14.811 -2.395 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.945 -14.413 -5.850 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.023 -16.152 -6.154 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.435 -17.042 -2.796 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.735 -17.633 -4.434 1.00 0.00 H new ATOM 383 N PHE A 25 1.280 -9.759 -1.385 1.00 0.00 N ATOM 384 CA PHE A 25 1.029 -8.377 -1.783 1.00 0.00 C ATOM 385 C PHE A 25 0.610 -7.530 -0.586 1.00 0.00 C ATOM 386 O PHE A 25 0.388 -8.050 0.508 1.00 0.00 O ATOM 387 CB PHE A 25 -0.059 -8.325 -2.857 1.00 0.00 C ATOM 388 CG PHE A 25 0.279 -9.102 -4.099 1.00 0.00 C ATOM 389 CD1 PHE A 25 -0.019 -10.452 -4.189 1.00 0.00 C ATOM 390 CD2 PHE A 25 0.891 -8.480 -5.175 1.00 0.00 C ATOM 391 CE1 PHE A 25 0.289 -11.168 -5.331 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.201 -9.191 -6.319 1.00 0.00 C ATOM 393 CZ PHE A 25 0.899 -10.537 -6.396 1.00 0.00 C ATOM 0 H PHE A 25 0.440 -10.331 -1.299 1.00 0.00 H new ATOM 0 HA PHE A 25 1.956 -7.970 -2.188 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.988 -8.712 -2.439 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.240 -7.285 -3.128 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.497 -10.950 -3.358 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.128 -7.428 -5.119 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.052 -12.220 -5.390 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.678 -8.695 -7.151 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.140 -11.095 -7.289 1.00 0.00 H new ATOM 403 N LEU A 26 0.504 -6.222 -0.802 1.00 0.00 N ATOM 404 CA LEU A 26 0.105 -5.299 0.255 1.00 0.00 C ATOM 405 C LEU A 26 -0.583 -4.073 -0.331 1.00 0.00 C ATOM 406 O LEU A 26 -0.615 -3.889 -1.550 1.00 0.00 O ATOM 407 CB LEU A 26 1.315 -4.873 1.093 1.00 0.00 C ATOM 408 CG LEU A 26 2.266 -3.877 0.421 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.253 -3.318 1.436 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.008 -4.534 -0.733 1.00 0.00 C ATOM 0 H LEU A 26 0.689 -5.777 -1.701 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.600 -5.818 0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.954 -4.433 2.023 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.881 -5.765 1.361 1.00 0.00 H new ATOM 0 HG LEU A 26 1.673 -3.054 0.022 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.921 -2.612 0.943 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.708 -2.808 2.230 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.837 -4.133 1.863 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.677 -3.808 -1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.589 -5.377 -0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.290 -4.888 -1.473 1.00 0.00 H new ATOM 422 N TYR A 27 -1.121 -3.231 0.547 1.00 0.00 N ATOM 423 CA TYR A 27 -1.820 -2.030 0.117 1.00 0.00 C ATOM 424 C TYR A 27 -1.005 -0.779 0.426 1.00 0.00 C ATOM 425 O TYR A 27 -0.587 -0.561 1.562 1.00 0.00 O ATOM 426 CB TYR A 27 -3.188 -1.954 0.792 1.00 0.00 C ATOM 427 CG TYR A 27 -4.315 -1.666 -0.172 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.591 -2.537 -1.217 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.097 -0.527 -0.040 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.617 -2.281 -2.106 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.127 -0.265 -0.925 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.382 -1.144 -1.956 1.00 0.00 C ATOM 433 OH TYR A 27 -7.405 -0.884 -2.839 1.00 0.00 O ATOM 0 H TYR A 27 -1.085 -3.360 1.558 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.957 -2.081 -0.963 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.387 -2.897 1.301 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.166 -1.177 1.556 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.994 -3.429 -1.337 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.898 0.165 0.765 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.819 -2.968 -2.914 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.729 0.624 -0.809 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.845 -0.044 -2.591 1.00 0.00 H new ATOM 443 N CYS A 28 -0.787 0.040 -0.597 1.00 0.00 N ATOM 444 CA CYS A 28 -0.018 1.269 -0.444 1.00 0.00 C ATOM 445 C CYS A 28 -0.831 2.476 -0.904 1.00 0.00 C ATOM 446 O CYS A 28 -1.040 2.675 -2.100 1.00 0.00 O ATOM 447 CB CYS A 28 1.284 1.178 -1.242 1.00 0.00 C ATOM 448 SG CYS A 28 2.347 2.650 -1.109 1.00 0.00 S ATOM 0 H CYS A 28 -1.133 -0.126 -1.542 1.00 0.00 H new ATOM 0 HA CYS A 28 0.220 1.396 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.845 0.307 -0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.042 1.012 -2.292 1.00 0.00 H new ATOM 453 N CYS A 29 -1.280 3.281 0.054 1.00 0.00 N ATOM 454 CA CYS A 29 -2.079 4.462 -0.255 1.00 0.00 C ATOM 455 C CYS A 29 -1.229 5.730 -0.209 1.00 0.00 C ATOM 456 O CYS A 29 -0.196 5.766 0.461 1.00 0.00 O ATOM 457 CB CYS A 29 -3.250 4.581 0.723 1.00 0.00 C ATOM 458 SG CYS A 29 -4.343 3.124 0.763 1.00 0.00 S ATOM 0 H CYS A 29 -1.105 3.138 1.049 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.468 4.349 -1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.856 4.753 1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.842 5.457 0.459 1.00 0.00 H new