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+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.393 X(o=-0.39,f=-0.35) USER MOD Single : A 12 LYS NZ :NH3+ 167:sc= -0.018 (180deg=-0.227) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.154 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -6.431 4.026 -2.879 1.00 0.00 N ATOM 49 CA CYS A 4 -5.471 3.027 -2.428 1.00 0.00 C ATOM 50 C CYS A 4 -5.157 2.040 -3.547 1.00 0.00 C ATOM 51 O CYS A 4 -6.036 1.682 -4.333 1.00 0.00 O ATOM 52 CB CYS A 4 -6.021 2.284 -1.211 1.00 0.00 C ATOM 53 SG CYS A 4 -6.846 3.362 0.005 1.00 0.00 S ATOM 0 HA CYS A 4 -4.548 3.535 -2.148 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.729 1.527 -1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.203 1.758 -0.719 1.00 0.00 H new ATOM 58 N TYR A 5 -3.904 1.602 -3.616 1.00 0.00 N ATOM 59 CA TYR A 5 -3.480 0.660 -4.645 1.00 0.00 C ATOM 60 C TYR A 5 -2.727 -0.519 -4.038 1.00 0.00 C ATOM 61 O TYR A 5 -2.155 -0.416 -2.953 1.00 0.00 O ATOM 62 CB TYR A 5 -2.596 1.364 -5.676 1.00 0.00 C ATOM 63 CG TYR A 5 -3.295 2.479 -6.420 1.00 0.00 C ATOM 64 CD1 TYR A 5 -4.097 2.209 -7.523 1.00 0.00 C ATOM 65 CD2 TYR A 5 -3.152 3.801 -6.020 1.00 0.00 C ATOM 66 CE1 TYR A 5 -4.735 3.227 -8.205 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.787 4.823 -6.698 1.00 0.00 C ATOM 68 CZ TYR A 5 -4.578 4.532 -7.788 1.00 0.00 C ATOM 69 OH TYR A 5 -5.212 5.549 -8.466 1.00 0.00 O ATOM 0 H TYR A 5 -3.165 1.884 -2.972 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.374 0.278 -5.137 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.719 1.770 -5.172 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.237 0.628 -6.396 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.223 1.188 -7.852 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.534 4.034 -5.165 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -5.354 3.002 -9.061 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.664 5.846 -6.375 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.998 6.407 -8.043 1.00 0.00 H new ATOM 79 N CYS A 6 -2.734 -1.641 -4.752 1.00 0.00 N ATOM 80 CA CYS A 6 -2.052 -2.850 -4.303 1.00 0.00 C ATOM 81 C CYS A 6 -0.668 -2.953 -4.935 1.00 0.00 C ATOM 82 O CYS A 6 -0.492 -2.640 -6.112 1.00 0.00 O ATOM 83 CB CYS A 6 -2.877 -4.085 -4.663 1.00 0.00 C ATOM 84 SG CYS A 6 -1.881 -5.512 -5.208 1.00 0.00 S ATOM 0 H CYS A 6 -3.208 -1.738 -5.650 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.939 -2.797 -3.220 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.469 -4.379 -3.796 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.579 -3.822 -5.454 1.00 0.00 H new ATOM 89 N ARG A 7 0.309 -3.397 -4.149 1.00 0.00 N ATOM 90 CA ARG A 7 1.675 -3.542 -4.644 1.00 0.00 C ATOM 91 C ARG A 7 2.381 -4.712 -3.967 1.00 0.00 C ATOM 92 O ARG A 7 1.783 -5.435 -3.170 1.00 0.00 O ATOM 93 CB ARG A 7 2.468 -2.254 -4.413 1.00 0.00 C ATOM 94 CG ARG A 7 1.960 -1.071 -5.220 1.00 0.00 C ATOM 95 CD ARG A 7 2.904 0.116 -5.124 1.00 0.00 C ATOM 96 NE ARG A 7 2.419 1.264 -5.887 1.00 0.00 N ATOM 97 CZ ARG A 7 3.118 1.867 -6.847 1.00 0.00 C ATOM 98 NH1 ARG A 7 4.332 1.437 -7.166 1.00 0.00 N ATOM 99 NH2 ARG A 7 2.599 2.904 -7.489 1.00 0.00 N ATOM 0 H ARG A 7 0.182 -3.661 -3.172 1.00 0.00 H new ATOM 0 HA ARG A 7 1.623 -3.741 -5.714 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.433 -2.001 -3.353 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.514 -2.432 -4.664 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.847 -1.363 -6.264 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.972 -0.782 -4.861 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.024 0.400 -4.079 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.889 -0.173 -5.491 1.00 0.00 H new ATOM 0 HE ARG A 7 1.490 1.625 -5.672 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.736 0.639 -6.675 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.861 1.904 -7.902 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.666 3.239 -7.247 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.132 3.367 -8.225 1.00 0.00 H new ATOM 113 N LYS A 8 3.657 -4.891 -4.296 1.00 0.00 N ATOM 114 CA LYS A 8 4.451 -5.971 -3.725 1.00 0.00 C ATOM 115 C LYS A 8 5.714 -5.427 -3.063 1.00 0.00 C ATOM 116 O LYS A 8 6.395 -4.566 -3.619 1.00 0.00 O ATOM 117 CB LYS A 8 4.829 -6.982 -4.810 1.00 0.00 C ATOM 118 CG LYS A 8 5.657 -8.149 -4.294 1.00 0.00 C ATOM 119 CD LYS A 8 6.248 -8.966 -5.432 1.00 0.00 C ATOM 120 CE LYS A 8 5.170 -9.684 -6.232 1.00 0.00 C ATOM 121 NZ LYS A 8 5.744 -10.431 -7.385 1.00 0.00 N ATOM 0 H LYS A 8 4.163 -4.300 -4.956 1.00 0.00 H new ATOM 0 HA LYS A 8 3.848 -6.469 -2.965 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.918 -7.368 -5.268 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.387 -6.470 -5.593 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.460 -7.773 -3.660 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.033 -8.790 -3.671 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.816 -8.311 -6.093 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.949 -9.697 -5.029 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.634 -10.375 -5.581 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.442 -8.958 -6.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.980 -10.907 -7.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.234 -9.768 -8.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.420 -11.141 -7.037 1.00 0.00 H new ATOM 135 N GLY A 9 6.019 -5.939 -1.875 1.00 0.00 N ATOM 136 CA GLY A 9 7.201 -5.499 -1.157 1.00 0.00 C ATOM 137 C GLY A 9 7.096 -4.064 -0.676 1.00 0.00 C ATOM 138 O GLY A 9 6.562 -3.802 0.402 1.00 0.00 O ATOM 0 H GLY A 9 5.468 -6.652 -1.396 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.365 -6.153 -0.301 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.072 -5.597 -1.805 1.00 0.00 H new ATOM 142 N HIS A 10 7.608 -3.136 -1.477 1.00 0.00 N ATOM 143 CA HIS A 10 7.577 -1.720 -1.127 1.00 0.00 C ATOM 144 C HIS A 10 6.517 -0.984 -1.942 1.00 0.00 C ATOM 145 O HIS A 10 5.944 -1.542 -2.878 1.00 0.00 O ATOM 146 CB HIS A 10 8.953 -1.093 -1.362 1.00 0.00 C ATOM 147 CG HIS A 10 9.193 0.150 -0.561 1.00 0.00 C ATOM 148 ND1 HIS A 10 9.350 0.141 0.810 1.00 0.00 N ATOM 149 CD2 HIS A 10 9.312 1.443 -0.943 1.00 0.00 C ATOM 150 CE1 HIS A 10 9.553 1.375 1.235 1.00 0.00 C ATOM 151 NE2 HIS A 10 9.535 2.184 0.192 1.00 0.00 N ATOM 0 H HIS A 10 8.050 -3.339 -2.374 1.00 0.00 H new ATOM 0 HA HIS A 10 7.320 -1.631 -0.072 1.00 0.00 H new ATOM 0 HB2 HIS A 10 9.723 -1.826 -1.119 1.00 0.00 H new ATOM 0 HB3 HIS A 10 9.060 -0.858 -2.421 1.00 0.00 H new ATOM 0 HD2 HIS A 10 9.244 1.822 -1.952 1.00 0.00 H new ATOM 0 HE1 HIS A 10 9.708 1.672 2.262 1.00 0.00 H new ATOM 0 HE2 HIS A 10 9.665 3.195 0.224 1.00 0.00 H new ATOM 160 N CYS A 11 6.261 0.269 -1.580 1.00 0.00 N ATOM 161 CA CYS A 11 5.267 1.078 -2.277 1.00 0.00 C ATOM 162 C CYS A 11 5.736 2.522 -2.419 1.00 0.00 C ATOM 163 O CYS A 11 6.882 2.844 -2.105 1.00 0.00 O ATOM 164 CB CYS A 11 3.935 1.037 -1.528 1.00 0.00 C ATOM 165 SG CYS A 11 3.162 -0.610 -1.475 1.00 0.00 S ATOM 0 H CYS A 11 6.728 0.746 -0.809 1.00 0.00 H new ATOM 0 HA CYS A 11 5.133 0.661 -3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.094 1.385 -0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.244 1.736 -1.999 1.00 0.00 H new ATOM 170 N LYS A 12 4.846 3.388 -2.892 1.00 0.00 N ATOM 171 CA LYS A 12 5.178 4.796 -3.072 1.00 0.00 C ATOM 172 C LYS A 12 4.908 5.591 -1.805 1.00 0.00 C ATOM 173 O LYS A 12 5.784 6.307 -1.317 1.00 0.00 O ATOM 174 CB LYS A 12 4.397 5.386 -4.253 1.00 0.00 C ATOM 175 CG LYS A 12 2.887 5.282 -4.113 1.00 0.00 C ATOM 176 CD LYS A 12 2.178 5.715 -5.386 1.00 0.00 C ATOM 177 CE LYS A 12 0.667 5.633 -5.239 1.00 0.00 C ATOM 178 NZ LYS A 12 0.158 6.568 -4.197 1.00 0.00 N ATOM 0 H LYS A 12 3.893 3.141 -3.157 1.00 0.00 H new ATOM 0 HA LYS A 12 6.244 4.864 -3.290 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.669 6.435 -4.367 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.702 4.877 -5.167 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.613 4.254 -3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.554 5.902 -3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.465 6.737 -5.634 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.499 5.084 -6.215 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.196 5.864 -6.195 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.382 4.613 -4.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.876 6.646 -4.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.407 6.206 -3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.588 7.505 -4.332 1.00 0.00 H new ATOM 192 N ARG A 13 3.704 5.460 -1.267 1.00 0.00 N ATOM 193 CA ARG A 13 3.334 6.183 -0.060 1.00 0.00 C ATOM 194 C ARG A 13 2.355 5.376 0.784 1.00 0.00 C ATOM 195 O ARG A 13 1.481 4.690 0.254 1.00 0.00 O ATOM 196 CB ARG A 13 2.712 7.531 -0.421 1.00 0.00 C ATOM 197 CG ARG A 13 3.520 8.344 -1.420 1.00 0.00 C ATOM 198 CD ARG A 13 2.749 9.567 -1.886 1.00 0.00 C ATOM 199 NE ARG A 13 3.557 10.429 -2.745 1.00 0.00 N ATOM 200 CZ ARG A 13 3.044 11.234 -3.671 1.00 0.00 C ATOM 201 NH1 ARG A 13 1.732 11.282 -3.862 1.00 0.00 N ATOM 202 NH2 ARG A 13 3.845 11.992 -4.409 1.00 0.00 N ATOM 0 H ARG A 13 2.970 4.862 -1.646 1.00 0.00 H new ATOM 0 HA ARG A 13 4.240 6.347 0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.716 7.361 -0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.587 8.116 0.490 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.460 8.656 -0.964 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.773 7.722 -2.278 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.858 9.249 -2.427 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.410 10.134 -1.019 1.00 0.00 H new ATOM 0 HE ARG A 13 4.570 10.413 -2.628 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.113 10.700 -3.298 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.342 11.901 -4.573 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.854 11.957 -4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.451 12.609 -5.119 1.00 0.00 H new ATOM 216 N GLY A 14 2.508 5.467 2.103 1.00 0.00 N ATOM 217 CA GLY A 14 1.630 4.749 3.010 1.00 0.00 C ATOM 218 C GLY A 14 1.594 3.259 2.737 1.00 0.00 C ATOM 219 O GLY A 14 0.699 2.771 2.048 1.00 0.00 O ATOM 0 H GLY A 14 3.227 6.027 2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.958 4.918 4.036 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.621 5.153 2.928 1.00 0.00 H new ATOM 223 N GLU A 15 2.569 2.535 3.277 1.00 0.00 N ATOM 224 CA GLU A 15 2.644 1.091 3.090 1.00 0.00 C ATOM 225 C GLU A 15 2.082 0.366 4.308 1.00 0.00 C ATOM 226 O GLU A 15 2.683 0.387 5.382 1.00 0.00 O ATOM 227 CB GLU A 15 4.091 0.656 2.849 1.00 0.00 C ATOM 228 CG GLU A 15 4.852 1.551 1.884 1.00 0.00 C ATOM 229 CD GLU A 15 5.374 2.814 2.541 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.419 2.742 3.220 1.00 0.00 O ATOM 231 OE2 GLU A 15 4.737 3.876 2.376 1.00 0.00 O ATOM 0 H GLU A 15 3.319 2.925 3.848 1.00 0.00 H new ATOM 0 HA GLU A 15 2.047 0.829 2.216 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.618 0.637 3.803 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.094 -0.363 2.463 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.689 0.994 1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.199 1.822 1.055 1.00 0.00 H new ATOM 238 N ARG A 16 0.927 -0.277 4.139 1.00 0.00 N ATOM 239 CA ARG A 16 0.295 -0.993 5.243 1.00 0.00 C ATOM 240 C ARG A 16 -0.385 -2.279 4.776 1.00 0.00 C ATOM 241 O ARG A 16 -0.231 -2.711 3.629 1.00 0.00 O ATOM 242 CB ARG A 16 -0.731 -0.091 5.935 1.00 0.00 C ATOM 243 CG ARG A 16 -0.121 1.133 6.597 1.00 0.00 C ATOM 244 CD ARG A 16 -1.159 1.917 7.385 1.00 0.00 C ATOM 245 NE ARG A 16 -1.728 1.129 8.474 1.00 0.00 N ATOM 246 CZ ARG A 16 -2.908 1.382 9.033 1.00 0.00 C ATOM 247 NH1 ARG A 16 -3.644 2.400 8.605 1.00 0.00 N ATOM 248 NH2 ARG A 16 -3.353 0.618 10.021 1.00 0.00 N ATOM 0 H ARG A 16 0.415 -0.316 3.257 1.00 0.00 H new ATOM 0 HA ARG A 16 1.081 -1.267 5.946 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.469 0.234 5.202 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.264 -0.672 6.688 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.685 0.824 7.262 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.322 1.776 5.837 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.701 2.819 7.791 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.956 2.238 6.715 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.189 0.338 8.827 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.305 2.991 7.846 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.549 2.592 9.035 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.790 -0.165 10.353 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.258 0.813 10.449 1.00 0.00 H new ATOM 262 N VAL A 17 -1.128 -2.894 5.689 1.00 0.00 N ATOM 263 CA VAL A 17 -1.840 -4.129 5.394 1.00 0.00 C ATOM 264 C VAL A 17 -3.245 -4.095 5.993 1.00 0.00 C ATOM 265 O VAL A 17 -3.640 -4.999 6.731 1.00 0.00 O ATOM 266 CB VAL A 17 -1.085 -5.364 5.936 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.659 -6.647 5.350 1.00 0.00 C ATOM 268 CG2 VAL A 17 0.404 -5.259 5.640 1.00 0.00 C ATOM 0 H VAL A 17 -1.252 -2.555 6.643 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.906 -4.211 4.309 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.217 -5.394 7.018 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.113 -7.504 5.745 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.711 -6.732 5.621 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -1.564 -6.625 4.264 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.915 -6.139 6.030 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.557 -5.198 4.563 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.807 -4.364 6.115 1.00 0.00 H new ATOM 278 N ARG A 18 -3.997 -3.040 5.681 1.00 0.00 N ATOM 279 CA ARG A 18 -5.359 -2.906 6.186 1.00 0.00 C ATOM 280 C ARG A 18 -6.190 -4.078 5.694 1.00 0.00 C ATOM 281 O ARG A 18 -6.848 -4.767 6.472 1.00 0.00 O ATOM 282 CB ARG A 18 -5.980 -1.584 5.726 1.00 0.00 C ATOM 283 CG ARG A 18 -7.384 -1.351 6.264 1.00 0.00 C ATOM 284 CD ARG A 18 -7.894 0.036 5.908 1.00 0.00 C ATOM 285 NE ARG A 18 -7.983 0.233 4.465 1.00 0.00 N ATOM 286 CZ ARG A 18 -7.528 1.314 3.838 1.00 0.00 C ATOM 287 NH1 ARG A 18 -6.945 2.288 4.525 1.00 0.00 N ATOM 288 NH2 ARG A 18 -7.652 1.418 2.523 1.00 0.00 N ATOM 0 H ARG A 18 -3.687 -2.272 5.085 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.338 -2.906 7.276 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.338 -0.761 6.041 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.010 -1.566 4.637 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.060 -2.104 5.858 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.385 -1.473 7.347 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.876 0.187 6.356 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.230 0.787 6.336 1.00 0.00 H new ATOM 0 HE ARG A 18 -8.419 -0.500 3.905 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.845 2.209 5.537 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.597 3.116 4.041 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.096 0.669 1.992 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.303 2.247 2.042 1.00 0.00 H new ATOM 302 N GLY A 19 -6.144 -4.290 4.385 1.00 0.00 N ATOM 303 CA GLY A 19 -6.854 -5.394 3.780 1.00 0.00 C ATOM 304 C GLY A 19 -5.880 -6.428 3.261 1.00 0.00 C ATOM 305 O GLY A 19 -5.168 -7.060 4.041 1.00 0.00 O ATOM 0 H GLY A 19 -5.622 -3.710 3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.522 -5.849 4.511 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.477 -5.030 2.963 1.00 0.00 H new ATOM 309 N THR A 20 -5.841 -6.596 1.943 1.00 0.00 N ATOM 310 CA THR A 20 -4.927 -7.546 1.321 1.00 0.00 C ATOM 311 C THR A 20 -5.099 -7.564 -0.192 1.00 0.00 C ATOM 312 O THR A 20 -6.141 -7.168 -0.714 1.00 0.00 O ATOM 313 CB THR A 20 -5.119 -8.969 1.872 1.00 0.00 C ATOM 314 OG1 THR A 20 -4.340 -9.901 1.114 1.00 0.00 O ATOM 315 CG2 THR A 20 -6.585 -9.374 1.836 1.00 0.00 C ATOM 0 H THR A 20 -6.432 -6.087 1.286 1.00 0.00 H new ATOM 0 HA THR A 20 -3.918 -7.213 1.564 1.00 0.00 H new ATOM 0 HB THR A 20 -4.784 -8.978 2.909 1.00 0.00 H new ATOM 0 HG1 THR A 20 -4.468 -10.803 1.474 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.693 -10.384 2.231 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.169 -8.682 2.444 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.945 -9.346 0.808 1.00 0.00 H new ATOM 323 N CYS A 21 -4.068 -8.026 -0.890 1.00 0.00 N ATOM 324 CA CYS A 21 -4.102 -8.092 -2.344 1.00 0.00 C ATOM 325 C CYS A 21 -3.742 -9.491 -2.837 1.00 0.00 C ATOM 326 O CYS A 21 -4.168 -9.909 -3.914 1.00 0.00 O ATOM 327 CB CYS A 21 -3.138 -7.067 -2.941 1.00 0.00 C ATOM 328 SG CYS A 21 -3.040 -7.109 -4.758 1.00 0.00 S ATOM 0 H CYS A 21 -3.200 -8.360 -0.472 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.117 -7.863 -2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.445 -6.069 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.143 -7.238 -2.530 1.00 0.00 H new ATOM 333 N GLY A 22 -2.955 -10.209 -2.041 1.00 0.00 N ATOM 334 CA GLY A 22 -2.550 -11.554 -2.410 1.00 0.00 C ATOM 335 C GLY A 22 -1.876 -12.290 -1.267 1.00 0.00 C ATOM 336 O GLY A 22 -2.311 -12.194 -0.119 1.00 0.00 O ATOM 0 H GLY A 22 -2.590 -9.883 -1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.425 -12.117 -2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.868 -11.505 -3.259 1.00 0.00 H new ATOM 340 N ILE A 23 -0.816 -13.027 -1.582 1.00 0.00 N ATOM 341 CA ILE A 23 -0.080 -13.780 -0.571 1.00 0.00 C ATOM 342 C ILE A 23 1.072 -12.954 -0.011 1.00 0.00 C ATOM 343 O ILE A 23 1.104 -12.641 1.181 1.00 0.00 O ATOM 344 CB ILE A 23 0.482 -15.096 -1.143 1.00 0.00 C ATOM 345 CG1 ILE A 23 -0.644 -15.934 -1.756 1.00 0.00 C ATOM 346 CG2 ILE A 23 1.202 -15.880 -0.054 1.00 0.00 C ATOM 347 CD1 ILE A 23 -0.156 -17.170 -2.481 1.00 0.00 C ATOM 0 H ILE A 23 -0.447 -13.119 -2.528 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.786 -14.013 0.226 1.00 0.00 H new ATOM 0 HB ILE A 23 1.200 -14.858 -1.928 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.333 -16.235 -0.966 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.209 -15.314 -2.452 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.594 -16.807 -0.472 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.025 -15.283 0.340 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.503 -16.111 0.750 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.009 -17.713 -2.889 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.509 -16.877 -3.293 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.383 -17.811 -1.784 1.00 0.00 H new ATOM 359 N ARG A 24 2.015 -12.604 -0.879 1.00 0.00 N ATOM 360 CA ARG A 24 3.173 -11.814 -0.475 1.00 0.00 C ATOM 361 C ARG A 24 2.980 -10.346 -0.844 1.00 0.00 C ATOM 362 O ARG A 24 3.942 -9.583 -0.920 1.00 0.00 O ATOM 363 CB ARG A 24 4.448 -12.355 -1.129 1.00 0.00 C ATOM 364 CG ARG A 24 4.470 -12.227 -2.646 1.00 0.00 C ATOM 365 CD ARG A 24 3.757 -13.390 -3.319 1.00 0.00 C ATOM 366 NE ARG A 24 3.780 -13.276 -4.775 1.00 0.00 N ATOM 367 CZ ARG A 24 3.339 -14.223 -5.596 1.00 0.00 C ATOM 368 NH1 ARG A 24 2.844 -15.352 -5.107 1.00 0.00 N ATOM 369 NH2 ARG A 24 3.393 -14.042 -6.908 1.00 0.00 N ATOM 0 H ARG A 24 2.000 -12.855 -1.868 1.00 0.00 H new ATOM 0 HA ARG A 24 3.274 -11.891 0.608 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.307 -11.825 -0.718 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.563 -13.405 -0.862 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.996 -11.290 -2.939 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.502 -12.183 -2.993 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.229 -14.326 -3.021 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.724 -13.430 -2.975 1.00 0.00 H new ATOM 0 HE ARG A 24 4.156 -12.421 -5.185 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.801 -15.495 -4.098 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.506 -16.077 -5.740 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.773 -13.175 -7.288 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.054 -14.770 -7.538 1.00 0.00 H new ATOM 383 N PHE A 25 1.729 -9.959 -1.070 1.00 0.00 N ATOM 384 CA PHE A 25 1.406 -8.585 -1.431 1.00 0.00 C ATOM 385 C PHE A 25 0.921 -7.805 -0.213 1.00 0.00 C ATOM 386 O PHE A 25 0.864 -8.337 0.895 1.00 0.00 O ATOM 387 CB PHE A 25 0.339 -8.558 -2.527 1.00 0.00 C ATOM 388 CG PHE A 25 0.779 -9.207 -3.809 1.00 0.00 C ATOM 389 CD1 PHE A 25 0.708 -10.583 -3.964 1.00 0.00 C ATOM 390 CD2 PHE A 25 1.262 -8.442 -4.858 1.00 0.00 C ATOM 391 CE1 PHE A 25 1.112 -11.183 -5.142 1.00 0.00 C ATOM 392 CE2 PHE A 25 1.667 -9.037 -6.038 1.00 0.00 C ATOM 393 CZ PHE A 25 1.592 -10.409 -6.180 1.00 0.00 C ATOM 0 H PHE A 25 0.922 -10.579 -1.009 1.00 0.00 H new ATOM 0 HA PHE A 25 2.313 -8.112 -1.808 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.557 -9.061 -2.163 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.063 -7.523 -2.729 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.333 -11.193 -3.155 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.323 -7.369 -4.753 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.052 -12.256 -5.250 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.042 -8.430 -6.849 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.908 -10.876 -7.101 1.00 0.00 H new ATOM 403 N LEU A 26 0.573 -6.541 -0.428 1.00 0.00 N ATOM 404 CA LEU A 26 0.091 -5.686 0.650 1.00 0.00 C ATOM 405 C LEU A 26 -0.711 -4.518 0.098 1.00 0.00 C ATOM 406 O LEU A 26 -0.700 -4.257 -1.109 1.00 0.00 O ATOM 407 CB LEU A 26 1.260 -5.168 1.494 1.00 0.00 C ATOM 408 CG LEU A 26 2.199 -4.180 0.793 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.083 -3.477 1.812 1.00 0.00 C ATOM 410 CD2 LEU A 26 3.053 -4.890 -0.248 1.00 0.00 C ATOM 0 H LEU A 26 0.616 -6.086 -1.340 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.561 -6.285 1.285 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.856 -4.687 2.385 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.847 -6.022 1.831 1.00 0.00 H new ATOM 0 HG LEU A 26 1.590 -3.434 0.283 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.744 -2.779 1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.459 -2.932 2.521 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.680 -4.216 2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.711 -4.169 -0.732 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.653 -5.660 0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.407 -5.351 -0.996 1.00 0.00 H new ATOM 422 N TYR A 27 -1.401 -3.811 0.989 1.00 0.00 N ATOM 423 CA TYR A 27 -2.221 -2.680 0.582 1.00 0.00 C ATOM 424 C TYR A 27 -1.584 -1.359 0.989 1.00 0.00 C ATOM 425 O TYR A 27 -1.376 -1.091 2.171 1.00 0.00 O ATOM 426 CB TYR A 27 -3.620 -2.801 1.175 1.00 0.00 C ATOM 427 CG TYR A 27 -4.707 -2.598 0.152 1.00 0.00 C ATOM 428 CD1 TYR A 27 -5.020 -3.604 -0.750 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.407 -1.403 0.079 1.00 0.00 C ATOM 430 CE1 TYR A 27 -6.007 -3.426 -1.699 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.395 -1.216 -0.868 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.693 -2.230 -1.755 1.00 0.00 C ATOM 433 OH TYR A 27 -7.675 -2.045 -2.700 1.00 0.00 O ATOM 0 H TYR A 27 -1.407 -4.002 1.991 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.296 -2.693 -0.505 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.734 -3.786 1.629 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.736 -2.067 1.973 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.484 -4.541 -0.709 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.176 -0.608 0.772 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.241 -4.219 -2.394 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -6.932 -0.280 -0.914 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.059 -1.149 -2.601 1.00 0.00 H new ATOM 443 N CYS A 28 -1.294 -0.528 -0.004 1.00 0.00 N ATOM 444 CA CYS A 28 -0.668 0.764 0.243 1.00 0.00 C ATOM 445 C CYS A 28 -1.564 1.904 -0.226 1.00 0.00 C ATOM 446 O CYS A 28 -1.938 1.973 -1.396 1.00 0.00 O ATOM 447 CB CYS A 28 0.688 0.830 -0.459 1.00 0.00 C ATOM 448 SG CYS A 28 1.847 -0.478 0.062 1.00 0.00 S ATOM 0 H CYS A 28 -1.482 -0.726 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.518 0.874 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.534 0.759 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.141 1.803 -0.265 1.00 0.00 H new ATOM 453 N CYS A 29 -1.904 2.796 0.700 1.00 0.00 N ATOM 454 CA CYS A 29 -2.763 3.931 0.388 1.00 0.00 C ATOM 455 C CYS A 29 -2.070 5.248 0.742 1.00 0.00 C ATOM 456 O CYS A 29 -1.460 5.364 1.805 1.00 0.00 O ATOM 457 CB CYS A 29 -4.081 3.813 1.154 1.00 0.00 C ATOM 458 SG CYS A 29 -5.450 4.772 0.434 1.00 0.00 S ATOM 0 H CYS A 29 -1.597 2.754 1.672 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.967 3.925 -0.683 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.371 2.763 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.922 4.142 2.181 1.00 0.00 H new