USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot 88:sc= -4.69! USER MOD Set 1.2: A 24 CYS SG : rot 82:sc= 0.0494 USER MOD Set 1.3: A 30 CYS SG : rot 139:sc= 0.242 USER MOD Set 1.4: A 34 HIS : no HE2:sc= -27.7! C(o=-32!,f=-40!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -66:sc= 1.16 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -76:sc= 0.0328 USER MOD Single : A 21 SER OG : rot 180:sc= -0.13 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.561 -5.620 -5.800 1.00 0.00 N ATOM 114 CA LYS A 11 66.862 -4.975 -5.756 1.00 0.00 C ATOM 115 C LYS A 11 67.764 -5.653 -4.741 1.00 0.00 C ATOM 116 O LYS A 11 67.488 -6.761 -4.284 1.00 0.00 O ATOM 117 CB LYS A 11 66.717 -3.482 -5.423 1.00 0.00 C ATOM 118 CG LYS A 11 65.385 -2.886 -5.866 1.00 0.00 C ATOM 119 CD LYS A 11 65.559 -1.704 -6.805 1.00 0.00 C ATOM 120 CE LYS A 11 64.667 -1.860 -8.030 1.00 0.00 C ATOM 121 NZ LYS A 11 64.927 -0.821 -9.060 1.00 0.00 N ATOM 0 HA LYS A 11 67.318 -5.068 -6.742 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.827 -3.346 -4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 11 67.528 -2.931 -5.899 1.00 0.00 H new ATOM 0 HG2 LYS A 11 64.793 -3.656 -6.362 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.823 -2.568 -4.988 1.00 0.00 H new ATOM 0 HD2 LYS A 11 65.313 -0.779 -6.284 1.00 0.00 H new ATOM 0 HD3 LYS A 11 66.601 -1.628 -7.114 1.00 0.00 H new ATOM 0 HE2 LYS A 11 64.824 -2.847 -8.466 1.00 0.00 H new ATOM 0 HE3 LYS A 11 63.622 -1.809 -7.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 64.295 -0.971 -9.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 64.752 0.121 -8.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 65.916 -0.884 -9.375 1.00 0.00 H new ATOM 135 N THR A 12 68.843 -4.971 -4.396 1.00 0.00 N ATOM 136 CA THR A 12 69.809 -5.484 -3.436 1.00 0.00 C ATOM 137 C THR A 12 70.119 -4.431 -2.385 1.00 0.00 C ATOM 138 O THR A 12 71.283 -4.189 -2.051 1.00 0.00 O ATOM 139 CB THR A 12 71.088 -5.888 -4.152 1.00 0.00 C ATOM 140 OG1 THR A 12 72.097 -6.230 -3.220 1.00 0.00 O ATOM 141 CG2 THR A 12 71.638 -4.809 -5.062 1.00 0.00 C ATOM 0 H THR A 12 69.074 -4.051 -4.770 1.00 0.00 H new ATOM 0 HA THR A 12 69.382 -6.358 -2.944 1.00 0.00 H new ATOM 0 HB THR A 12 70.815 -6.745 -4.767 1.00 0.00 H new ATOM 0 HG1 THR A 12 72.351 -5.435 -2.707 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.550 -5.166 -5.540 1.00 0.00 H new ATOM 0 HG22 THR A 12 70.900 -4.566 -5.826 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.860 -3.917 -4.476 1.00 0.00 H new ATOM 149 N GLU A 13 69.071 -3.779 -1.897 1.00 0.00 N ATOM 150 CA GLU A 13 69.213 -2.744 -0.913 1.00 0.00 C ATOM 151 C GLU A 13 68.411 -3.077 0.355 1.00 0.00 C ATOM 152 O GLU A 13 67.882 -4.177 0.476 1.00 0.00 O ATOM 153 CB GLU A 13 68.797 -1.405 -1.507 1.00 0.00 C ATOM 154 CG GLU A 13 69.980 -0.505 -1.814 1.00 0.00 C ATOM 155 CD GLU A 13 69.772 0.390 -3.018 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.258 1.513 -2.839 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.130 -0.030 -4.140 1.00 0.00 O ATOM 0 H GLU A 13 68.108 -3.961 -2.179 1.00 0.00 H new ATOM 0 HA GLU A 13 70.260 -2.675 -0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.231 -1.579 -2.422 1.00 0.00 H new ATOM 0 HB3 GLU A 13 68.130 -0.896 -0.812 1.00 0.00 H new ATOM 0 HG2 GLU A 13 70.187 0.116 -0.943 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.862 -1.124 -1.981 1.00 0.00 H new ATOM 164 N LEU A 14 68.359 -2.150 1.315 1.00 0.00 N ATOM 165 CA LEU A 14 67.643 -2.403 2.568 1.00 0.00 C ATOM 166 C LEU A 14 67.239 -1.120 3.296 1.00 0.00 C ATOM 167 O LEU A 14 68.053 -0.224 3.500 1.00 0.00 O ATOM 168 CB LEU A 14 68.477 -3.265 3.529 1.00 0.00 C ATOM 169 CG LEU A 14 70.005 -3.088 3.505 1.00 0.00 C ATOM 170 CD1 LEU A 14 70.604 -3.846 2.354 1.00 0.00 C ATOM 171 CD2 LEU A 14 70.422 -1.632 3.441 1.00 0.00 C ATOM 0 H LEU A 14 68.797 -1.231 1.251 1.00 0.00 H new ATOM 0 HA LEU A 14 66.737 -2.935 2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 14 68.132 -3.066 4.544 1.00 0.00 H new ATOM 0 HB3 LEU A 14 68.257 -4.311 3.318 1.00 0.00 H new ATOM 0 HG LEU A 14 70.384 -3.492 4.444 1.00 0.00 H new ATOM 0 HD11 LEU A 14 71.685 -3.710 2.352 1.00 0.00 H new ATOM 0 HD12 LEU A 14 70.372 -4.906 2.456 1.00 0.00 H new ATOM 0 HD13 LEU A 14 70.190 -3.473 1.417 1.00 0.00 H new ATOM 0 HD21 LEU A 14 71.510 -1.565 3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 14 70.018 -1.177 2.536 1.00 0.00 H new ATOM 0 HD23 LEU A 14 70.038 -1.105 4.314 1.00 0.00 H new ATOM 183 N CYS A 15 65.983 -1.049 3.723 1.00 0.00 N ATOM 184 CA CYS A 15 65.512 0.110 4.448 1.00 0.00 C ATOM 185 C CYS A 15 66.262 0.210 5.789 1.00 0.00 C ATOM 186 O CYS A 15 65.799 -0.325 6.797 1.00 0.00 O ATOM 187 CB CYS A 15 63.979 0.030 4.659 1.00 0.00 C ATOM 188 SG CYS A 15 63.209 1.514 5.417 1.00 0.00 S ATOM 0 H CYS A 15 65.283 -1.777 3.578 1.00 0.00 H new ATOM 0 HA CYS A 15 65.714 1.012 3.870 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.506 -0.151 3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.761 -0.833 5.288 1.00 0.00 H new ATOM 0 HG CYS A 15 62.896 2.364 4.485 1.00 0.00 H new ATOM 193 N ARG A 16 67.429 0.882 5.794 1.00 0.00 N ATOM 194 CA ARG A 16 68.239 1.009 6.997 1.00 0.00 C ATOM 195 C ARG A 16 67.776 2.164 7.887 1.00 0.00 C ATOM 196 O ARG A 16 66.774 2.050 8.590 1.00 0.00 O ATOM 197 CB ARG A 16 69.710 1.194 6.602 1.00 0.00 C ATOM 198 CG ARG A 16 70.482 -0.107 6.500 1.00 0.00 C ATOM 199 CD ARG A 16 71.931 0.142 6.102 1.00 0.00 C ATOM 200 NE ARG A 16 72.702 0.714 7.209 1.00 0.00 N ATOM 201 CZ ARG A 16 73.701 1.583 7.058 1.00 0.00 C ATOM 202 NH1 ARG A 16 74.096 1.956 5.849 1.00 0.00 N ATOM 203 NH2 ARG A 16 74.310 2.080 8.125 1.00 0.00 N ATOM 0 H ARG A 16 67.823 1.342 4.973 1.00 0.00 H new ATOM 0 HA ARG A 16 68.123 0.095 7.579 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.757 1.710 5.643 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.196 1.838 7.335 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.449 -0.628 7.457 1.00 0.00 H new ATOM 0 HG3 ARG A 16 70.007 -0.758 5.766 1.00 0.00 H new ATOM 0 HD2 ARG A 16 72.388 -0.795 5.785 1.00 0.00 H new ATOM 0 HD3 ARG A 16 71.964 0.818 5.247 1.00 0.00 H new ATOM 0 HE ARG A 16 72.458 0.428 8.157 1.00 0.00 H new ATOM 0 HH11 ARG A 16 73.634 1.577 5.022 1.00 0.00 H new ATOM 0 HH12 ARG A 16 74.862 2.622 5.745 1.00 0.00 H new ATOM 0 HH21 ARG A 16 74.014 1.797 9.059 1.00 0.00 H new ATOM 0 HH22 ARG A 16 75.075 2.745 8.012 1.00 0.00 H new ATOM 217 N THR A 17 68.524 3.276 7.858 1.00 0.00 N ATOM 218 CA THR A 17 68.193 4.448 8.659 1.00 0.00 C ATOM 219 C THR A 17 66.885 5.053 8.178 1.00 0.00 C ATOM 220 O THR A 17 66.175 5.738 8.914 1.00 0.00 O ATOM 221 CB THR A 17 69.312 5.495 8.577 1.00 0.00 C ATOM 222 OG1 THR A 17 69.020 6.601 9.413 1.00 0.00 O ATOM 223 CG2 THR A 17 69.555 6.031 7.178 1.00 0.00 C ATOM 0 H THR A 17 69.362 3.382 7.286 1.00 0.00 H new ATOM 0 HA THR A 17 68.085 4.136 9.698 1.00 0.00 H new ATOM 0 HB THR A 17 70.212 4.971 8.900 1.00 0.00 H new ATOM 0 HG1 THR A 17 69.744 7.259 9.350 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.360 6.765 7.204 1.00 0.00 H new ATOM 0 HG22 THR A 17 69.834 5.210 6.517 1.00 0.00 H new ATOM 0 HG23 THR A 17 68.646 6.503 6.806 1.00 0.00 H new ATOM 231 N TYR A 18 66.586 4.762 6.930 1.00 0.00 N ATOM 232 CA TYR A 18 65.405 5.223 6.249 1.00 0.00 C ATOM 233 C TYR A 18 64.129 4.931 7.039 1.00 0.00 C ATOM 234 O TYR A 18 63.284 5.804 7.220 1.00 0.00 O ATOM 235 CB TYR A 18 65.376 4.496 4.920 1.00 0.00 C ATOM 236 CG TYR A 18 66.390 5.005 3.912 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.693 5.336 4.277 1.00 0.00 C ATOM 238 CD2 TYR A 18 66.025 5.202 2.595 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.589 5.832 3.352 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.913 5.708 1.670 1.00 0.00 C ATOM 241 CZ TYR A 18 68.195 6.018 2.053 1.00 0.00 C ATOM 242 OH TYR A 18 69.085 6.526 1.128 1.00 0.00 O ATOM 0 H TYR A 18 67.183 4.177 6.345 1.00 0.00 H new ATOM 0 HA TYR A 18 65.441 6.305 6.126 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.555 3.435 5.095 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.378 4.585 4.491 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.007 5.202 5.302 1.00 0.00 H new ATOM 0 HD2 TYR A 18 65.021 4.954 2.283 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.598 6.073 3.651 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.602 5.860 0.647 1.00 0.00 H new ATOM 0 HH TYR A 18 68.646 6.594 0.255 1.00 0.00 H new ATOM 252 N SER A 19 63.987 3.677 7.472 1.00 0.00 N ATOM 253 CA SER A 19 62.809 3.234 8.215 1.00 0.00 C ATOM 254 C SER A 19 62.568 4.086 9.449 1.00 0.00 C ATOM 255 O SER A 19 61.427 4.348 9.826 1.00 0.00 O ATOM 256 CB SER A 19 62.947 1.759 8.618 1.00 0.00 C ATOM 257 OG SER A 19 63.759 1.618 9.768 1.00 0.00 O ATOM 0 H SER A 19 64.681 2.945 7.318 1.00 0.00 H new ATOM 0 HA SER A 19 61.949 3.347 7.554 1.00 0.00 H new ATOM 0 HB2 SER A 19 61.960 1.338 8.812 1.00 0.00 H new ATOM 0 HB3 SER A 19 63.379 1.192 7.793 1.00 0.00 H new ATOM 0 HG SER A 19 64.700 1.730 9.520 1.00 0.00 H new ATOM 263 N GLU A 20 63.651 4.514 10.069 1.00 0.00 N ATOM 264 CA GLU A 20 63.574 5.343 11.269 1.00 0.00 C ATOM 265 C GLU A 20 62.895 6.677 10.969 1.00 0.00 C ATOM 266 O GLU A 20 62.098 7.166 11.767 1.00 0.00 O ATOM 267 CB GLU A 20 64.976 5.601 11.822 1.00 0.00 C ATOM 268 CG GLU A 20 65.090 5.406 13.326 1.00 0.00 C ATOM 269 CD GLU A 20 66.381 5.978 13.882 1.00 0.00 C ATOM 270 OE1 GLU A 20 66.477 7.218 14.004 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.297 5.186 14.188 1.00 0.00 O ATOM 0 H GLU A 20 64.601 4.303 9.764 1.00 0.00 H new ATOM 0 HA GLU A 20 62.981 4.807 12.010 1.00 0.00 H new ATOM 0 HB2 GLU A 20 65.681 4.935 11.325 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.272 6.620 11.574 1.00 0.00 H new ATOM 0 HG2 GLU A 20 64.242 5.883 13.818 1.00 0.00 H new ATOM 0 HG3 GLU A 20 65.036 4.342 13.558 1.00 0.00 H new ATOM 278 N SER A 21 63.240 7.252 9.817 1.00 0.00 N ATOM 279 CA SER A 21 62.700 8.546 9.368 1.00 0.00 C ATOM 280 C SER A 21 63.683 9.264 8.439 1.00 0.00 C ATOM 281 O SER A 21 63.534 10.460 8.171 1.00 0.00 O ATOM 282 CB SER A 21 62.394 9.468 10.558 1.00 0.00 C ATOM 283 OG SER A 21 63.483 9.519 11.471 1.00 0.00 O ATOM 0 H SER A 21 63.904 6.836 9.163 1.00 0.00 H new ATOM 0 HA SER A 21 61.778 8.329 8.829 1.00 0.00 H new ATOM 0 HB2 SER A 21 62.175 10.472 10.195 1.00 0.00 H new ATOM 0 HB3 SER A 21 61.502 9.114 11.074 1.00 0.00 H new ATOM 0 HG SER A 21 63.258 10.115 12.216 1.00 0.00 H new ATOM 289 N GLY A 22 64.693 8.543 7.962 1.00 0.00 N ATOM 290 CA GLY A 22 65.685 9.135 7.095 1.00 0.00 C ATOM 291 C GLY A 22 65.115 9.651 5.795 1.00 0.00 C ATOM 292 O GLY A 22 64.709 10.810 5.699 1.00 0.00 O ATOM 0 H GLY A 22 64.839 7.554 8.164 1.00 0.00 H new ATOM 0 HA2 GLY A 22 66.172 9.956 7.621 1.00 0.00 H new ATOM 0 HA3 GLY A 22 66.455 8.394 6.877 1.00 0.00 H new ATOM 296 N ARG A 23 65.130 8.798 4.793 1.00 0.00 N ATOM 297 CA ARG A 23 64.654 9.159 3.463 1.00 0.00 C ATOM 298 C ARG A 23 63.502 8.279 2.993 1.00 0.00 C ATOM 299 O ARG A 23 62.391 8.739 2.748 1.00 0.00 O ATOM 300 CB ARG A 23 65.811 9.026 2.479 1.00 0.00 C ATOM 301 CG ARG A 23 65.534 9.608 1.109 1.00 0.00 C ATOM 302 CD ARG A 23 65.039 8.539 0.137 1.00 0.00 C ATOM 303 NE ARG A 23 65.123 8.975 -1.252 1.00 0.00 N ATOM 304 CZ ARG A 23 64.572 10.088 -1.728 1.00 0.00 C ATOM 305 NH1 ARG A 23 63.776 10.829 -0.966 1.00 0.00 N ATOM 306 NH2 ARG A 23 64.786 10.426 -2.988 1.00 0.00 N ATOM 0 H ARG A 23 65.469 7.839 4.870 1.00 0.00 H new ATOM 0 HA ARG A 23 64.284 10.183 3.510 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.688 9.518 2.899 1.00 0.00 H new ATOM 0 HB3 ARG A 23 66.059 7.970 2.369 1.00 0.00 H new ATOM 0 HG2 ARG A 23 64.789 10.399 1.192 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.442 10.066 0.717 1.00 0.00 H new ATOM 0 HD2 ARG A 23 65.628 7.631 0.267 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.006 8.285 0.374 1.00 0.00 H new ATOM 0 HE ARG A 23 65.640 8.385 -1.904 1.00 0.00 H new ATOM 0 HH11 ARG A 23 63.582 10.546 -0.005 1.00 0.00 H new ATOM 0 HH12 ARG A 23 63.359 11.681 -1.341 1.00 0.00 H new ATOM 0 HH21 ARG A 23 65.368 9.836 -3.583 1.00 0.00 H new ATOM 0 HH22 ARG A 23 64.369 11.277 -3.366 1.00 0.00 H new ATOM 320 N CYS A 24 63.814 7.014 2.859 1.00 0.00 N ATOM 321 CA CYS A 24 62.881 6.002 2.378 1.00 0.00 C ATOM 322 C CYS A 24 62.633 6.233 0.889 1.00 0.00 C ATOM 323 O CYS A 24 61.629 6.834 0.491 1.00 0.00 O ATOM 324 CB CYS A 24 61.558 6.009 3.147 1.00 0.00 C ATOM 325 SG CYS A 24 61.450 4.836 4.552 1.00 0.00 S ATOM 0 H CYS A 24 64.737 6.643 3.083 1.00 0.00 H new ATOM 0 HA CYS A 24 63.328 5.021 2.543 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.383 7.017 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.752 5.786 2.448 1.00 0.00 H new ATOM 0 HG CYS A 24 62.019 5.358 5.598 1.00 0.00 H new ATOM 330 N ARG A 25 63.588 5.772 0.083 1.00 0.00 N ATOM 331 CA ARG A 25 63.552 5.920 -1.374 1.00 0.00 C ATOM 332 C ARG A 25 62.253 5.370 -1.990 1.00 0.00 C ATOM 333 O ARG A 25 61.949 5.622 -3.152 1.00 0.00 O ATOM 334 CB ARG A 25 64.790 5.228 -1.962 1.00 0.00 C ATOM 335 CG ARG A 25 64.916 5.318 -3.482 1.00 0.00 C ATOM 336 CD ARG A 25 65.559 6.629 -3.927 1.00 0.00 C ATOM 337 NE ARG A 25 66.949 6.444 -4.351 1.00 0.00 N ATOM 338 CZ ARG A 25 67.975 7.192 -3.935 1.00 0.00 C ATOM 339 NH1 ARG A 25 67.782 8.215 -3.111 1.00 0.00 N ATOM 340 NH2 ARG A 25 69.198 6.919 -4.363 1.00 0.00 N ATOM 0 H ARG A 25 64.415 5.282 0.423 1.00 0.00 H new ATOM 0 HA ARG A 25 63.567 6.982 -1.621 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.681 5.665 -1.512 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.771 4.177 -1.675 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.511 4.481 -3.846 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.928 5.227 -3.933 1.00 0.00 H new ATOM 0 HD2 ARG A 25 64.983 7.054 -4.749 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.523 7.347 -3.108 1.00 0.00 H new ATOM 0 HE ARG A 25 67.148 5.691 -5.010 1.00 0.00 H new ATOM 0 HH11 ARG A 25 66.841 8.439 -2.787 1.00 0.00 H new ATOM 0 HH12 ARG A 25 68.575 8.777 -2.802 1.00 0.00 H new ATOM 0 HH21 ARG A 25 69.352 6.142 -5.006 1.00 0.00 H new ATOM 0 HH22 ARG A 25 69.986 7.486 -4.050 1.00 0.00 H new ATOM 354 N TYR A 26 61.489 4.638 -1.192 1.00 0.00 N ATOM 355 CA TYR A 26 60.213 4.066 -1.616 1.00 0.00 C ATOM 356 C TYR A 26 59.239 4.132 -0.445 1.00 0.00 C ATOM 357 O TYR A 26 58.609 3.142 -0.086 1.00 0.00 O ATOM 358 CB TYR A 26 60.391 2.604 -2.038 1.00 0.00 C ATOM 359 CG TYR A 26 61.098 2.386 -3.359 1.00 0.00 C ATOM 360 CD1 TYR A 26 61.002 3.300 -4.399 1.00 0.00 C ATOM 361 CD2 TYR A 26 61.855 1.243 -3.560 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.644 3.079 -5.602 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.499 1.015 -4.756 1.00 0.00 C ATOM 364 CZ TYR A 26 62.394 1.934 -5.774 1.00 0.00 C ATOM 365 OH TYR A 26 63.036 1.704 -6.972 1.00 0.00 O ATOM 0 H TYR A 26 61.736 4.421 -0.226 1.00 0.00 H new ATOM 0 HA TYR A 26 59.832 4.631 -2.467 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.948 2.085 -1.258 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.407 2.138 -2.091 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.416 4.198 -4.266 1.00 0.00 H new ATOM 0 HD2 TYR A 26 61.942 0.518 -2.764 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.559 3.798 -6.403 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.084 0.118 -4.894 1.00 0.00 H new ATOM 0 HH TYR A 26 63.521 0.854 -6.925 1.00 0.00 H new ATOM 375 N GLY A 27 59.115 5.316 0.143 1.00 0.00 N ATOM 376 CA GLY A 27 58.237 5.501 1.286 1.00 0.00 C ATOM 377 C GLY A 27 56.933 4.724 1.194 1.00 0.00 C ATOM 378 O GLY A 27 56.128 4.932 0.287 1.00 0.00 O ATOM 0 H GLY A 27 59.610 6.157 -0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.765 5.199 2.190 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.010 6.562 1.389 1.00 0.00 H new ATOM 382 N ALA A 28 56.742 3.811 2.153 1.00 0.00 N ATOM 383 CA ALA A 28 55.549 2.972 2.223 1.00 0.00 C ATOM 384 C ALA A 28 55.609 1.785 1.262 1.00 0.00 C ATOM 385 O ALA A 28 54.927 0.776 1.465 1.00 0.00 O ATOM 386 CB ALA A 28 54.295 3.806 1.972 1.00 0.00 C ATOM 0 H ALA A 28 57.413 3.636 2.901 1.00 0.00 H new ATOM 0 HA ALA A 28 55.507 2.559 3.231 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.415 3.165 2.028 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.222 4.589 2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.352 4.259 0.982 1.00 0.00 H new ATOM 392 N LYS A 29 56.412 1.910 0.218 1.00 0.00 N ATOM 393 CA LYS A 29 56.550 0.877 -0.777 1.00 0.00 C ATOM 394 C LYS A 29 57.970 0.343 -0.848 1.00 0.00 C ATOM 395 O LYS A 29 58.338 -0.312 -1.825 1.00 0.00 O ATOM 396 CB LYS A 29 56.197 1.448 -2.132 1.00 0.00 C ATOM 397 CG LYS A 29 55.721 0.414 -3.110 1.00 0.00 C ATOM 398 CD LYS A 29 54.868 1.053 -4.185 1.00 0.00 C ATOM 399 CE LYS A 29 55.642 2.147 -4.904 1.00 0.00 C ATOM 400 NZ LYS A 29 54.749 3.214 -5.436 1.00 0.00 N ATOM 0 H LYS A 29 56.985 2.736 0.043 1.00 0.00 H new ATOM 0 HA LYS A 29 55.884 0.060 -0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.422 2.204 -2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 29 57.071 1.952 -2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.576 -0.085 -3.565 1.00 0.00 H new ATOM 0 HG3 LYS A 29 55.146 -0.351 -2.588 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.548 0.296 -4.901 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.965 1.472 -3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 29 56.364 2.589 -4.218 1.00 0.00 H new ATOM 0 HE3 LYS A 29 56.209 1.708 -5.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 55.321 3.937 -5.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 54.076 2.799 -6.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 54.226 3.652 -4.651 1.00 0.00 H new ATOM 414 N CYS A 30 58.779 0.662 0.145 1.00 0.00 N ATOM 415 CA CYS A 30 60.171 0.250 0.117 1.00 0.00 C ATOM 416 C CYS A 30 60.389 -1.208 0.482 1.00 0.00 C ATOM 417 O CYS A 30 59.906 -1.706 1.504 1.00 0.00 O ATOM 418 CB CYS A 30 61.025 1.129 1.016 1.00 0.00 C ATOM 419 SG CYS A 30 60.439 1.281 2.736 1.00 0.00 S ATOM 0 H CYS A 30 58.503 1.196 0.969 1.00 0.00 H new ATOM 0 HA CYS A 30 60.480 0.370 -0.921 1.00 0.00 H new ATOM 0 HB2 CYS A 30 62.040 0.731 1.029 1.00 0.00 H new ATOM 0 HB3 CYS A 30 61.079 2.126 0.578 1.00 0.00 H new ATOM 0 HG CYS A 30 61.453 1.220 3.547 1.00 0.00 H new ATOM 424 N GLN A 31 61.158 -1.865 -0.373 1.00 0.00 N ATOM 425 CA GLN A 31 61.533 -3.256 -0.202 1.00 0.00 C ATOM 426 C GLN A 31 63.045 -3.405 -0.287 1.00 0.00 C ATOM 427 O GLN A 31 63.608 -4.403 0.157 1.00 0.00 O ATOM 428 CB GLN A 31 60.877 -4.127 -1.259 1.00 0.00 C ATOM 429 CG GLN A 31 59.986 -5.198 -0.674 1.00 0.00 C ATOM 430 CD GLN A 31 60.098 -6.519 -1.403 1.00 0.00 C ATOM 431 OE1 GLN A 31 60.954 -7.346 -1.091 1.00 0.00 O ATOM 432 NE2 GLN A 31 59.229 -6.719 -2.381 1.00 0.00 N ATOM 0 H GLN A 31 61.543 -1.439 -1.216 1.00 0.00 H new ATOM 0 HA GLN A 31 61.191 -3.581 0.781 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.288 -3.497 -1.926 1.00 0.00 H new ATOM 0 HB3 GLN A 31 61.651 -4.598 -1.865 1.00 0.00 H new ATOM 0 HG2 GLN A 31 60.243 -5.345 0.375 1.00 0.00 H new ATOM 0 HG3 GLN A 31 58.951 -4.859 -0.704 1.00 0.00 H new ATOM 0 HE21 GLN A 31 58.537 -6.003 -2.603 1.00 0.00 H new ATOM 0 HE22 GLN A 31 59.251 -7.589 -2.913 1.00 0.00 H new ATOM 441 N PHE A 32 63.693 -2.403 -0.870 1.00 0.00 N ATOM 442 CA PHE A 32 65.136 -2.428 -1.024 1.00 0.00 C ATOM 443 C PHE A 32 65.723 -1.039 -1.223 1.00 0.00 C ATOM 444 O PHE A 32 66.185 -0.428 -0.267 1.00 0.00 O ATOM 445 CB PHE A 32 65.535 -3.290 -2.209 1.00 0.00 C ATOM 446 CG PHE A 32 65.271 -4.744 -2.030 1.00 0.00 C ATOM 447 CD1 PHE A 32 64.064 -5.284 -2.417 1.00 0.00 C ATOM 448 CD2 PHE A 32 66.247 -5.578 -1.515 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.825 -6.639 -2.292 1.00 0.00 C ATOM 450 CE2 PHE A 32 66.017 -6.932 -1.381 1.00 0.00 C ATOM 451 CZ PHE A 32 64.804 -7.465 -1.772 1.00 0.00 C ATOM 0 H PHE A 32 63.241 -1.568 -1.241 1.00 0.00 H new ATOM 0 HA PHE A 32 65.533 -2.845 -0.099 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.999 -2.942 -3.092 1.00 0.00 H new ATOM 0 HB3 PHE A 32 66.598 -3.148 -2.404 1.00 0.00 H new ATOM 0 HD1 PHE A 32 63.297 -4.641 -2.822 1.00 0.00 H new ATOM 0 HD2 PHE A 32 67.199 -5.165 -1.215 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.876 -7.052 -2.600 1.00 0.00 H new ATOM 0 HE2 PHE A 32 66.783 -7.573 -0.971 1.00 0.00 H new ATOM 0 HZ PHE A 32 64.621 -8.525 -1.672 1.00 0.00 H new ATOM 461 N ALA A 33 65.745 -0.563 -2.486 1.00 0.00 N ATOM 462 CA ALA A 33 66.319 0.746 -2.816 1.00 0.00 C ATOM 463 C ALA A 33 66.212 1.699 -1.639 1.00 0.00 C ATOM 464 O ALA A 33 65.154 2.248 -1.379 1.00 0.00 O ATOM 465 CB ALA A 33 65.649 1.346 -4.042 1.00 0.00 C ATOM 0 H ALA A 33 65.371 -1.070 -3.288 1.00 0.00 H new ATOM 0 HA ALA A 33 67.374 0.594 -3.043 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.095 2.316 -4.262 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.787 0.681 -4.894 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.584 1.472 -3.849 1.00 0.00 H new ATOM 471 N HIS A 34 67.320 1.867 -0.928 1.00 0.00 N ATOM 472 CA HIS A 34 67.368 2.729 0.248 1.00 0.00 C ATOM 473 C HIS A 34 68.832 2.979 0.664 1.00 0.00 C ATOM 474 O HIS A 34 69.749 2.812 -0.143 1.00 0.00 O ATOM 475 CB HIS A 34 66.623 2.038 1.392 1.00 0.00 C ATOM 476 CG HIS A 34 65.236 2.511 1.645 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.327 2.891 0.689 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.602 2.620 2.819 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.190 3.206 1.326 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.319 3.046 2.626 1.00 0.00 N ATOM 0 H HIS A 34 68.206 1.413 -1.148 1.00 0.00 H new ATOM 0 HA HIS A 34 66.901 3.687 0.018 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.589 0.969 1.184 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.202 2.166 2.306 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.487 2.927 -0.318 1.00 0.00 H new ATOM 0 HD2 HIS A 34 65.042 2.402 3.781 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.289 3.546 0.838 1.00 0.00 H new ATOM 488 N GLY A 35 69.039 3.321 1.939 1.00 0.00 N ATOM 489 CA GLY A 35 70.362 3.555 2.475 1.00 0.00 C ATOM 490 C GLY A 35 71.366 2.508 2.060 1.00 0.00 C ATOM 491 O GLY A 35 71.297 1.364 2.504 1.00 0.00 O ATOM 0 H GLY A 35 68.288 3.441 2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.712 4.534 2.147 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.306 3.584 3.563 1.00 0.00 H new ATOM 495 N LEU A 36 72.307 2.904 1.221 1.00 0.00 N ATOM 496 CA LEU A 36 73.344 1.998 0.760 1.00 0.00 C ATOM 497 C LEU A 36 72.735 0.725 0.151 1.00 0.00 C ATOM 498 O LEU A 36 72.411 0.701 -1.036 1.00 0.00 O ATOM 499 CB LEU A 36 74.272 1.684 1.933 1.00 0.00 C ATOM 500 CG LEU A 36 75.590 1.033 1.549 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.751 1.816 2.133 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.629 -0.416 2.014 1.00 0.00 C ATOM 0 H LEU A 36 72.374 3.850 0.844 1.00 0.00 H new ATOM 0 HA LEU A 36 73.924 2.470 -0.033 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.483 2.610 2.468 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.747 1.027 2.627 1.00 0.00 H new ATOM 0 HG LEU A 36 75.678 1.041 0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.690 1.339 1.851 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.732 2.836 1.749 1.00 0.00 H new ATOM 0 HD13 LEU A 36 76.667 1.836 3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.581 -0.864 1.729 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.520 -0.453 3.098 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.814 -0.970 1.548 1.00 0.00 H new ATOM 514 N GLY A 37 72.554 -0.316 0.969 1.00 0.00 N ATOM 515 CA GLY A 37 71.966 -1.549 0.497 1.00 0.00 C ATOM 516 C GLY A 37 72.815 -2.285 -0.511 1.00 0.00 C ATOM 517 O GLY A 37 72.760 -2.021 -1.715 1.00 0.00 O ATOM 0 H GLY A 37 72.809 -0.319 1.957 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.783 -2.203 1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.996 -1.330 0.050 1.00 0.00 H new