USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 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+ 167:sc= -0.0295 (180deg=-0.258) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 170:sc= -0.012 (180deg=-0.13) USER MOD Single : A 20 THR OG1 : rot 45:sc= 1.55 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -5.674 3.663 -3.709 1.00 0.00 N ATOM 49 CA CYS A 4 -4.761 2.617 -3.268 1.00 0.00 C ATOM 50 C CYS A 4 -4.300 1.762 -4.446 1.00 0.00 C ATOM 51 O CYS A 4 -5.025 1.596 -5.427 1.00 0.00 O ATOM 52 CB CYS A 4 -5.438 1.739 -2.217 1.00 0.00 C ATOM 53 SG CYS A 4 -6.334 2.669 -0.930 1.00 0.00 S ATOM 0 HA CYS A 4 -3.885 3.092 -2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.136 1.067 -2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.682 1.116 -1.739 1.00 0.00 H new ATOM 58 N TYR A 5 -3.089 1.219 -4.340 1.00 0.00 N ATOM 59 CA TYR A 5 -2.528 0.379 -5.392 1.00 0.00 C ATOM 60 C TYR A 5 -1.904 -0.882 -4.805 1.00 0.00 C ATOM 61 O TYR A 5 -1.416 -0.876 -3.675 1.00 0.00 O ATOM 62 CB TYR A 5 -1.477 1.155 -6.187 1.00 0.00 C ATOM 63 CG TYR A 5 -2.045 2.315 -6.975 1.00 0.00 C ATOM 64 CD1 TYR A 5 -2.512 2.136 -8.271 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.110 3.589 -6.425 1.00 0.00 C ATOM 66 CE1 TYR A 5 -3.030 3.191 -8.995 1.00 0.00 C ATOM 67 CE2 TYR A 5 -2.628 4.650 -7.143 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.085 4.446 -8.427 1.00 0.00 C ATOM 69 OH TYR A 5 -3.601 5.500 -9.146 1.00 0.00 O ATOM 0 H TYR A 5 -2.477 1.347 -3.534 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.339 0.087 -6.060 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -0.719 1.531 -5.500 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.976 0.472 -6.873 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.469 1.155 -8.720 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.750 3.753 -5.420 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.390 3.034 -10.001 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.674 5.634 -6.700 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.569 6.314 -8.602 1.00 0.00 H new ATOM 79 N CYS A 6 -1.922 -1.962 -5.581 1.00 0.00 N ATOM 80 CA CYS A 6 -1.358 -3.232 -5.137 1.00 0.00 C ATOM 81 C CYS A 6 0.142 -3.289 -5.413 1.00 0.00 C ATOM 82 O CYS A 6 0.578 -3.181 -6.560 1.00 0.00 O ATOM 83 CB CYS A 6 -2.061 -4.398 -5.835 1.00 0.00 C ATOM 84 SG CYS A 6 -3.856 -4.473 -5.528 1.00 0.00 S ATOM 0 H CYS A 6 -2.321 -1.983 -6.520 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.514 -3.313 -4.061 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.889 -4.322 -6.909 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.607 -5.332 -5.505 1.00 0.00 H new ATOM 89 N ARG A 7 0.923 -3.460 -4.352 1.00 0.00 N ATOM 90 CA ARG A 7 2.376 -3.533 -4.469 1.00 0.00 C ATOM 91 C ARG A 7 2.932 -4.657 -3.601 1.00 0.00 C ATOM 92 O ARG A 7 2.641 -4.732 -2.406 1.00 0.00 O ATOM 93 CB ARG A 7 3.010 -2.200 -4.064 1.00 0.00 C ATOM 94 CG ARG A 7 2.787 -1.083 -5.072 1.00 0.00 C ATOM 95 CD ARG A 7 3.363 0.233 -4.575 1.00 0.00 C ATOM 96 NE ARG A 7 3.297 1.284 -5.586 1.00 0.00 N ATOM 97 CZ ARG A 7 2.427 2.290 -5.551 1.00 0.00 C ATOM 98 NH1 ARG A 7 1.543 2.376 -4.565 1.00 0.00 N ATOM 99 NH2 ARG A 7 2.438 3.212 -6.504 1.00 0.00 N ATOM 0 H ARG A 7 0.573 -3.551 -3.398 1.00 0.00 H new ATOM 0 HA ARG A 7 2.623 -3.742 -5.510 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.604 -1.893 -3.100 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.082 -2.345 -3.927 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.251 -1.350 -6.022 1.00 0.00 H new ATOM 0 HG3 ARG A 7 1.720 -0.967 -5.260 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.819 0.552 -3.686 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.401 0.083 -4.277 1.00 0.00 H new ATOM 0 HE ARG A 7 3.956 1.245 -6.364 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.529 1.669 -3.830 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.878 3.149 -4.542 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.114 3.151 -7.265 1.00 0.00 H new ATOM 0 HH22 ARG A 7 1.770 3.983 -6.476 1.00 0.00 H new ATOM 113 N LYS A 8 3.735 -5.527 -4.206 1.00 0.00 N ATOM 114 CA LYS A 8 4.328 -6.649 -3.487 1.00 0.00 C ATOM 115 C LYS A 8 5.663 -6.256 -2.865 1.00 0.00 C ATOM 116 O LYS A 8 6.506 -5.640 -3.518 1.00 0.00 O ATOM 117 CB LYS A 8 4.519 -7.841 -4.426 1.00 0.00 C ATOM 118 CG LYS A 8 5.096 -9.071 -3.740 1.00 0.00 C ATOM 119 CD LYS A 8 5.111 -10.279 -4.666 1.00 0.00 C ATOM 120 CE LYS A 8 6.018 -10.059 -5.867 1.00 0.00 C ATOM 121 NZ LYS A 8 7.423 -9.785 -5.457 1.00 0.00 N ATOM 0 H LYS A 8 3.990 -5.476 -5.192 1.00 0.00 H new ATOM 0 HA LYS A 8 3.646 -6.933 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.558 -8.100 -4.870 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.179 -7.548 -5.242 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.111 -8.858 -3.404 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.508 -9.301 -2.851 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.446 -11.157 -4.113 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.097 -10.487 -5.009 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.992 -10.940 -6.508 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.642 -9.224 -6.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.047 -9.859 -6.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.488 -8.826 -5.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.717 -10.478 -4.740 1.00 0.00 H new ATOM 135 N GLY A 9 5.848 -6.619 -1.600 1.00 0.00 N ATOM 136 CA GLY A 9 7.084 -6.302 -0.907 1.00 0.00 C ATOM 137 C GLY A 9 6.987 -5.029 -0.090 1.00 0.00 C ATOM 138 O GLY A 9 6.610 -5.061 1.082 1.00 0.00 O ATOM 0 H GLY A 9 5.163 -7.128 -1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.351 -7.131 -0.251 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.888 -6.201 -1.635 1.00 0.00 H new ATOM 142 N HIS A 10 7.329 -3.904 -0.710 1.00 0.00 N ATOM 143 CA HIS A 10 7.285 -2.610 -0.035 1.00 0.00 C ATOM 144 C HIS A 10 6.894 -1.499 -1.003 1.00 0.00 C ATOM 145 O HIS A 10 7.289 -1.511 -2.169 1.00 0.00 O ATOM 146 CB HIS A 10 8.645 -2.296 0.589 1.00 0.00 C ATOM 147 CG HIS A 10 8.709 -2.561 2.061 1.00 0.00 C ATOM 148 ND1 HIS A 10 9.047 -3.788 2.594 1.00 0.00 N ATOM 149 CD2 HIS A 10 8.479 -1.744 3.117 1.00 0.00 C ATOM 150 CE1 HIS A 10 9.023 -3.714 3.913 1.00 0.00 C ATOM 151 NE2 HIS A 10 8.683 -2.485 4.256 1.00 0.00 N ATOM 0 H HIS A 10 7.640 -3.862 -1.680 1.00 0.00 H new ATOM 0 HA HIS A 10 6.530 -2.665 0.749 1.00 0.00 H new ATOM 0 HB2 HIS A 10 9.410 -2.890 0.089 1.00 0.00 H new ATOM 0 HB3 HIS A 10 8.885 -1.248 0.407 1.00 0.00 H new ATOM 0 HD2 HIS A 10 8.189 -0.705 3.072 1.00 0.00 H new ATOM 0 HE1 HIS A 10 9.244 -4.522 4.595 1.00 0.00 H new ATOM 0 HE2 HIS A 10 8.587 -2.141 5.212 1.00 0.00 H new ATOM 160 N CYS A 11 6.113 -0.540 -0.513 1.00 0.00 N ATOM 161 CA CYS A 11 5.678 0.585 -1.333 1.00 0.00 C ATOM 162 C CYS A 11 6.513 1.825 -1.031 1.00 0.00 C ATOM 163 O CYS A 11 7.133 1.925 0.027 1.00 0.00 O ATOM 164 CB CYS A 11 4.196 0.888 -1.100 1.00 0.00 C ATOM 165 SG CYS A 11 3.596 2.362 -1.992 1.00 0.00 S ATOM 0 H CYS A 11 5.769 -0.520 0.447 1.00 0.00 H new ATOM 0 HA CYS A 11 5.818 0.310 -2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.606 0.024 -1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.027 1.027 -0.032 1.00 0.00 H new ATOM 170 N LYS A 12 6.523 2.767 -1.967 1.00 0.00 N ATOM 171 CA LYS A 12 7.280 4.002 -1.803 1.00 0.00 C ATOM 172 C LYS A 12 6.353 5.212 -1.795 1.00 0.00 C ATOM 173 O LYS A 12 6.749 6.313 -2.176 1.00 0.00 O ATOM 174 CB LYS A 12 8.305 4.140 -2.928 1.00 0.00 C ATOM 175 CG LYS A 12 7.679 4.164 -4.311 1.00 0.00 C ATOM 176 CD LYS A 12 8.737 4.155 -5.403 1.00 0.00 C ATOM 177 CE LYS A 12 8.114 4.102 -6.789 1.00 0.00 C ATOM 178 NZ LYS A 12 7.256 5.288 -7.059 1.00 0.00 N ATOM 0 H LYS A 12 6.015 2.699 -2.849 1.00 0.00 H new ATOM 0 HA LYS A 12 7.799 3.960 -0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.876 5.056 -2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.011 3.312 -2.871 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.025 3.300 -4.430 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.056 5.053 -4.414 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.357 5.047 -5.317 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.394 3.296 -5.266 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.903 4.046 -7.539 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.518 3.194 -6.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.988 5.301 -8.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.399 5.237 -6.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.781 6.156 -6.829 1.00 0.00 H new ATOM 192 N ARG A 13 5.116 5.000 -1.355 1.00 0.00 N ATOM 193 CA ARG A 13 4.130 6.074 -1.310 1.00 0.00 C ATOM 194 C ARG A 13 3.098 5.822 -0.214 1.00 0.00 C ATOM 195 O ARG A 13 1.893 5.946 -0.440 1.00 0.00 O ATOM 196 CB ARG A 13 3.435 6.199 -2.667 1.00 0.00 C ATOM 197 CG ARG A 13 3.116 7.631 -3.065 1.00 0.00 C ATOM 198 CD ARG A 13 4.382 8.429 -3.332 1.00 0.00 C ATOM 199 NE ARG A 13 4.090 9.775 -3.820 1.00 0.00 N ATOM 200 CZ ARG A 13 4.926 10.802 -3.700 1.00 0.00 C ATOM 201 NH1 ARG A 13 6.107 10.636 -3.119 1.00 0.00 N ATOM 202 NH2 ARG A 13 4.582 11.996 -4.163 1.00 0.00 N ATOM 0 H ARG A 13 4.774 4.097 -1.026 1.00 0.00 H new ATOM 0 HA ARG A 13 4.647 7.006 -1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.070 5.752 -3.432 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.510 5.623 -2.645 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.489 7.631 -3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.542 8.111 -2.272 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.968 8.495 -2.416 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.994 7.903 -4.065 1.00 0.00 H new ATOM 0 HE ARG A 13 3.193 9.936 -4.279 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.376 9.719 -2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.746 11.426 -3.028 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.675 12.127 -4.612 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.224 12.783 -4.070 1.00 0.00 H new ATOM 216 N GLY A 14 3.578 5.466 0.975 1.00 0.00 N ATOM 217 CA GLY A 14 2.684 5.201 2.089 1.00 0.00 C ATOM 218 C GLY A 14 2.268 3.744 2.165 1.00 0.00 C ATOM 219 O GLY A 14 1.163 3.386 1.757 1.00 0.00 O ATOM 0 H GLY A 14 4.570 5.356 1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.175 5.485 3.020 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.795 5.825 1.994 1.00 0.00 H new ATOM 223 N GLU A 15 3.154 2.905 2.695 1.00 0.00 N ATOM 224 CA GLU A 15 2.876 1.479 2.820 1.00 0.00 C ATOM 225 C GLU A 15 1.772 1.238 3.843 1.00 0.00 C ATOM 226 O GLU A 15 1.608 2.012 4.786 1.00 0.00 O ATOM 227 CB GLU A 15 4.140 0.718 3.231 1.00 0.00 C ATOM 228 CG GLU A 15 5.368 1.064 2.400 1.00 0.00 C ATOM 229 CD GLU A 15 6.038 2.346 2.855 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.728 2.318 3.897 1.00 0.00 O ATOM 231 OE2 GLU A 15 5.873 3.378 2.172 1.00 0.00 O ATOM 0 H GLU A 15 4.069 3.189 3.044 1.00 0.00 H new ATOM 0 HA GLU A 15 2.544 1.112 1.849 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.353 0.927 4.279 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.950 -0.352 3.151 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.084 0.244 2.458 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.078 1.161 1.354 1.00 0.00 H new ATOM 238 N ARG A 16 1.018 0.161 3.654 1.00 0.00 N ATOM 239 CA ARG A 16 -0.070 -0.172 4.563 1.00 0.00 C ATOM 240 C ARG A 16 -0.425 -1.653 4.471 1.00 0.00 C ATOM 241 O ARG A 16 -0.146 -2.310 3.467 1.00 0.00 O ATOM 242 CB ARG A 16 -1.302 0.679 4.249 1.00 0.00 C ATOM 243 CG ARG A 16 -2.254 0.825 5.423 1.00 0.00 C ATOM 244 CD ARG A 16 -1.683 1.753 6.484 1.00 0.00 C ATOM 245 NE ARG A 16 -1.622 3.139 6.026 1.00 0.00 N ATOM 246 CZ ARG A 16 -0.699 4.010 6.427 1.00 0.00 C ATOM 247 NH1 ARG A 16 0.246 3.636 7.280 1.00 0.00 N ATOM 248 NH2 ARG A 16 -0.720 5.254 5.971 1.00 0.00 N ATOM 0 H ARG A 16 1.140 -0.494 2.882 1.00 0.00 H new ATOM 0 HA ARG A 16 0.262 0.040 5.579 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.978 1.669 3.929 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.837 0.233 3.411 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.210 1.214 5.073 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.449 -0.154 5.860 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.296 1.695 7.383 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.683 1.418 6.758 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.327 3.457 5.361 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.267 2.678 7.631 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.952 4.306 7.585 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.443 5.544 5.313 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.013 5.922 6.278 1.00 0.00 H new ATOM 262 N VAL A 17 -1.038 -2.173 5.528 1.00 0.00 N ATOM 263 CA VAL A 17 -1.436 -3.572 5.569 1.00 0.00 C ATOM 264 C VAL A 17 -2.849 -3.719 6.143 1.00 0.00 C ATOM 265 O VAL A 17 -3.113 -4.572 6.991 1.00 0.00 O ATOM 266 CB VAL A 17 -0.426 -4.401 6.392 1.00 0.00 C ATOM 267 CG1 VAL A 17 -0.449 -3.998 7.860 1.00 0.00 C ATOM 268 CG2 VAL A 17 -0.683 -5.893 6.229 1.00 0.00 C ATOM 0 H VAL A 17 -1.270 -1.644 6.369 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.442 -3.954 4.548 1.00 0.00 H new ATOM 0 HB VAL A 17 0.571 -4.189 6.006 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.272 -4.599 8.414 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.189 -2.943 7.952 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.447 -4.163 8.267 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.042 -6.454 6.819 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -1.690 -6.128 6.573 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.585 -6.166 5.178 1.00 0.00 H new ATOM 278 N ARG A 18 -3.761 -2.879 5.663 1.00 0.00 N ATOM 279 CA ARG A 18 -5.144 -2.912 6.126 1.00 0.00 C ATOM 280 C ARG A 18 -5.962 -3.904 5.308 1.00 0.00 C ATOM 281 O ARG A 18 -6.984 -4.412 5.770 1.00 0.00 O ATOM 282 CB ARG A 18 -5.775 -1.520 6.036 1.00 0.00 C ATOM 283 CG ARG A 18 -7.158 -1.443 6.662 1.00 0.00 C ATOM 284 CD ARG A 18 -7.807 -0.088 6.428 1.00 0.00 C ATOM 285 NE ARG A 18 -9.119 0.003 7.065 1.00 0.00 N ATOM 286 CZ ARG A 18 -10.149 0.666 6.547 1.00 0.00 C ATOM 287 NH1 ARG A 18 -10.022 1.295 5.385 1.00 0.00 N ATOM 288 NH2 ARG A 18 -11.307 0.701 7.190 1.00 0.00 N ATOM 0 H ARG A 18 -3.568 -2.169 4.956 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.143 -3.233 7.168 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.121 -0.800 6.528 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.841 -1.226 4.988 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.791 -2.226 6.244 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.084 -1.631 7.733 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.159 0.697 6.817 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.910 0.085 5.357 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.253 -0.470 7.959 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.132 1.271 4.887 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.814 1.803 4.991 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.409 0.219 8.083 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.096 1.210 6.792 1.00 0.00 H new ATOM 302 N GLY A 19 -5.504 -4.175 4.090 1.00 0.00 N ATOM 303 CA GLY A 19 -6.201 -5.106 3.222 1.00 0.00 C ATOM 304 C GLY A 19 -5.311 -5.649 2.124 1.00 0.00 C ATOM 305 O GLY A 19 -5.244 -5.083 1.034 1.00 0.00 O ATOM 0 H GLY A 19 -4.661 -3.765 3.688 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.586 -5.934 3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.061 -4.608 2.775 1.00 0.00 H new ATOM 309 N THR A 20 -4.623 -6.751 2.416 1.00 0.00 N ATOM 310 CA THR A 20 -3.727 -7.382 1.451 1.00 0.00 C ATOM 311 C THR A 20 -4.408 -7.573 0.099 1.00 0.00 C ATOM 312 O THR A 20 -5.570 -7.976 0.028 1.00 0.00 O ATOM 313 CB THR A 20 -3.232 -8.748 1.960 1.00 0.00 C ATOM 314 OG1 THR A 20 -2.478 -9.410 0.938 1.00 0.00 O ATOM 315 CG2 THR A 20 -4.402 -9.624 2.383 1.00 0.00 C ATOM 0 H THR A 20 -4.670 -7.227 3.317 1.00 0.00 H new ATOM 0 HA THR A 20 -2.875 -6.713 1.329 1.00 0.00 H new ATOM 0 HB THR A 20 -2.594 -8.578 2.827 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.858 -8.774 0.525 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.028 -10.584 2.739 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.955 -9.131 3.182 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.062 -9.785 1.531 1.00 0.00 H new ATOM 323 N CYS A 21 -3.675 -7.279 -0.971 1.00 0.00 N ATOM 324 CA CYS A 21 -4.203 -7.414 -2.324 1.00 0.00 C ATOM 325 C CYS A 21 -4.078 -8.854 -2.814 1.00 0.00 C ATOM 326 O CYS A 21 -4.430 -9.168 -3.951 1.00 0.00 O ATOM 327 CB CYS A 21 -3.464 -6.468 -3.275 1.00 0.00 C ATOM 328 SG CYS A 21 -4.170 -6.395 -4.954 1.00 0.00 S ATOM 0 H CYS A 21 -2.712 -6.945 -0.927 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.260 -7.148 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.468 -5.465 -2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.422 -6.781 -3.344 1.00 0.00 H new ATOM 333 N GLY A 22 -3.575 -9.727 -1.946 1.00 0.00 N ATOM 334 CA GLY A 22 -3.413 -11.123 -2.305 1.00 0.00 C ATOM 335 C GLY A 22 -2.887 -11.959 -1.154 1.00 0.00 C ATOM 336 O GLY A 22 -3.399 -11.881 -0.037 1.00 0.00 O ATOM 0 H GLY A 22 -3.277 -9.491 -1.000 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.372 -11.524 -2.634 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.728 -11.201 -3.150 1.00 0.00 H new ATOM 340 N ILE A 23 -1.860 -12.757 -1.427 1.00 0.00 N ATOM 341 CA ILE A 23 -1.263 -13.610 -0.408 1.00 0.00 C ATOM 342 C ILE A 23 -0.041 -12.943 0.215 1.00 0.00 C ATOM 343 O ILE A 23 0.063 -12.832 1.437 1.00 0.00 O ATOM 344 CB ILE A 23 -0.849 -14.975 -0.993 1.00 0.00 C ATOM 345 CG1 ILE A 23 -2.037 -15.627 -1.707 1.00 0.00 C ATOM 346 CG2 ILE A 23 -0.316 -15.883 0.105 1.00 0.00 C ATOM 347 CD1 ILE A 23 -1.677 -16.894 -2.453 1.00 0.00 C ATOM 0 H ILE A 23 -1.424 -12.830 -2.346 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.020 -13.768 0.361 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.053 -14.818 -1.721 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.810 -15.855 -0.973 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -2.465 -14.911 -2.409 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.028 -16.843 -0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.553 -15.419 0.571 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.091 -16.039 0.856 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.568 -17.299 -2.933 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.927 -16.669 -3.211 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -1.277 -17.627 -1.753 1.00 0.00 H new ATOM 359 N ARG A 24 0.881 -12.501 -0.634 1.00 0.00 N ATOM 360 CA ARG A 24 2.098 -11.844 -0.170 1.00 0.00 C ATOM 361 C ARG A 24 2.137 -10.391 -0.633 1.00 0.00 C ATOM 362 O ARG A 24 3.153 -9.711 -0.491 1.00 0.00 O ATOM 363 CB ARG A 24 3.331 -12.587 -0.686 1.00 0.00 C ATOM 364 CG ARG A 24 3.437 -12.612 -2.202 1.00 0.00 C ATOM 365 CD ARG A 24 4.645 -13.410 -2.662 1.00 0.00 C ATOM 366 NE ARG A 24 4.566 -14.809 -2.250 1.00 0.00 N ATOM 367 CZ ARG A 24 5.401 -15.751 -2.676 1.00 0.00 C ATOM 368 NH1 ARG A 24 6.378 -15.446 -3.519 1.00 0.00 N ATOM 369 NH2 ARG A 24 5.261 -17.001 -2.257 1.00 0.00 N ATOM 0 H ARG A 24 0.809 -12.586 -1.648 1.00 0.00 H new ATOM 0 HA ARG A 24 2.101 -11.862 0.920 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.225 -12.118 -0.275 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.309 -13.612 -0.315 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.531 -13.046 -2.624 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.508 -11.592 -2.580 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.723 -13.356 -3.748 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.552 -12.963 -2.254 1.00 0.00 H new ATOM 0 HE ARG A 24 3.829 -15.078 -1.599 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.491 -14.485 -3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.017 -16.172 -3.844 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.512 -17.240 -1.607 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.902 -17.723 -2.584 1.00 0.00 H new ATOM 383 N PHE A 25 1.023 -9.922 -1.186 1.00 0.00 N ATOM 384 CA PHE A 25 0.929 -8.551 -1.673 1.00 0.00 C ATOM 385 C PHE A 25 0.485 -7.605 -0.563 1.00 0.00 C ATOM 386 O PHE A 25 -0.272 -7.989 0.329 1.00 0.00 O ATOM 387 CB PHE A 25 -0.051 -8.470 -2.844 1.00 0.00 C ATOM 388 CG PHE A 25 0.302 -9.378 -3.987 1.00 0.00 C ATOM 389 CD1 PHE A 25 -0.174 -10.679 -4.030 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.112 -8.930 -5.019 1.00 0.00 C ATOM 391 CE1 PHE A 25 0.151 -11.516 -5.080 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.439 -9.762 -6.072 1.00 0.00 C ATOM 393 CZ PHE A 25 0.959 -11.057 -6.103 1.00 0.00 C ATOM 0 H PHE A 25 0.173 -10.472 -1.308 1.00 0.00 H new ATOM 0 HA PHE A 25 1.919 -8.246 -2.011 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.051 -8.719 -2.488 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.088 -7.442 -3.205 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.806 -11.043 -3.234 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.492 -7.919 -4.999 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.226 -12.528 -5.101 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.070 -9.400 -6.871 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.215 -11.709 -6.925 1.00 0.00 H new ATOM 403 N LEU A 26 0.964 -6.368 -0.625 1.00 0.00 N ATOM 404 CA LEU A 26 0.616 -5.360 0.370 1.00 0.00 C ATOM 405 C LEU A 26 -0.253 -4.272 -0.247 1.00 0.00 C ATOM 406 O LEU A 26 -0.406 -4.206 -1.466 1.00 0.00 O ATOM 407 CB LEU A 26 1.878 -4.736 0.972 1.00 0.00 C ATOM 408 CG LEU A 26 2.636 -5.617 1.970 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.279 -6.803 1.267 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.688 -4.798 2.703 1.00 0.00 C ATOM 0 H LEU A 26 1.596 -6.038 -1.355 1.00 0.00 H new ATOM 0 HA LEU A 26 0.053 -5.852 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.555 -4.472 0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.601 -3.807 1.471 1.00 0.00 H new ATOM 0 HG LEU A 26 1.922 -6.002 2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.811 -7.413 1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.507 -7.403 0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.980 -6.443 0.514 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.219 -5.436 3.409 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.395 -4.386 1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.204 -3.984 3.243 1.00 0.00 H new ATOM 422 N TYR A 27 -0.818 -3.422 0.603 1.00 0.00 N ATOM 423 CA TYR A 27 -1.674 -2.342 0.137 1.00 0.00 C ATOM 424 C TYR A 27 -1.049 -0.984 0.426 1.00 0.00 C ATOM 425 O TYR A 27 -0.656 -0.695 1.555 1.00 0.00 O ATOM 426 CB TYR A 27 -3.048 -2.443 0.795 1.00 0.00 C ATOM 427 CG TYR A 27 -4.189 -2.373 -0.192 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.302 -3.311 -1.209 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.150 -1.374 -0.109 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.340 -3.256 -2.118 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.193 -1.313 -1.013 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.284 -2.256 -2.016 1.00 0.00 C ATOM 433 OH TYR A 27 -7.320 -2.196 -2.918 1.00 0.00 O ATOM 0 H TYR A 27 -0.698 -3.461 1.615 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.788 -2.438 -0.943 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.111 -3.381 1.347 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.155 -1.638 1.522 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.566 -4.097 -1.291 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.081 -0.633 0.674 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.412 -3.992 -2.905 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.934 -0.531 -0.935 1.00 0.00 H new ATOM 0 HH TYR A 27 -7.896 -1.433 -2.704 1.00 0.00 H new ATOM 443 N CYS A 28 -0.965 -0.154 -0.604 1.00 0.00 N ATOM 444 CA CYS A 28 -0.386 1.176 -0.471 1.00 0.00 C ATOM 445 C CYS A 28 -1.421 2.242 -0.808 1.00 0.00 C ATOM 446 O CYS A 28 -2.106 2.147 -1.825 1.00 0.00 O ATOM 447 CB CYS A 28 0.826 1.310 -1.391 1.00 0.00 C ATOM 448 SG CYS A 28 1.830 2.797 -1.094 1.00 0.00 S ATOM 0 H CYS A 28 -1.291 -0.379 -1.544 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.066 1.318 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.457 0.430 -1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.483 1.318 -2.426 1.00 0.00 H new ATOM 453 N CYS A 29 -1.536 3.256 0.042 1.00 0.00 N ATOM 454 CA CYS A 29 -2.504 4.323 -0.186 1.00 0.00 C ATOM 455 C CYS A 29 -2.068 5.626 0.485 1.00 0.00 C ATOM 456 O CYS A 29 -1.592 5.616 1.620 1.00 0.00 O ATOM 457 CB CYS A 29 -3.876 3.901 0.343 1.00 0.00 C ATOM 458 SG CYS A 29 -5.267 4.385 -0.728 1.00 0.00 S ATOM 0 H CYS A 29 -0.976 3.362 0.888 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.563 4.500 -1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.888 2.818 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.023 4.338 1.331 1.00 0.00 H new