USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 176 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 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 30 GLN : amide:sc= -1.16 K(o=-1.2,f=-5.3!) USER MOD Set 2.1: A 15 CYS SG : rot 130:sc= -0.327 USER MOD Set 2.2: A 18 CYS SG : rot -49:sc= 0.338 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.35! K(o=-1.6!,f=-3.7) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -0.235 K(o=-1.6,f=-2.8) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -3.16 K(o=-3.2,f=-5.4!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 47:sc= 0.946 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0334 USER MOD Single : A 29 THR OG1 : rot -108:sc= 1.17 USER MOD Single : A 34 THR OG1 : rot -117:sc= 1.04 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 139 N TYR A 13 -7.153 -3.957 -10.302 1.00 0.00 N ATOM 140 CA TYR A 13 -6.471 -2.993 -9.447 1.00 0.00 C ATOM 141 C TYR A 13 -5.314 -3.650 -8.701 1.00 0.00 C ATOM 142 O TYR A 13 -5.426 -3.967 -7.517 1.00 0.00 O ATOM 143 CB TYR A 13 -7.454 -2.380 -8.449 1.00 0.00 C ATOM 144 CG TYR A 13 -8.655 -1.733 -9.101 1.00 0.00 C ATOM 145 CD1 TYR A 13 -8.557 -0.482 -9.698 1.00 0.00 C ATOM 146 CD2 TYR A 13 -9.888 -2.374 -9.122 1.00 0.00 C ATOM 147 CE1 TYR A 13 -9.652 0.112 -10.295 1.00 0.00 C ATOM 148 CE2 TYR A 13 -10.988 -1.788 -9.717 1.00 0.00 C ATOM 149 CZ TYR A 13 -10.865 -0.544 -10.302 1.00 0.00 C ATOM 150 OH TYR A 13 -11.958 0.044 -10.896 1.00 0.00 O ATOM 0 HA TYR A 13 -6.069 -2.203 -10.082 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.797 -3.157 -7.766 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.932 -1.635 -7.849 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.609 0.035 -9.695 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.988 -3.347 -8.665 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.559 1.085 -10.754 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.939 -2.300 -9.724 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.733 -0.550 -10.815 1.00 0.00 H new ATOM 160 N GLN A 14 -4.204 -3.851 -9.402 1.00 0.00 N ATOM 161 CA GLN A 14 -3.026 -4.471 -8.807 1.00 0.00 C ATOM 162 C GLN A 14 -1.786 -3.610 -9.030 1.00 0.00 C ATOM 163 O GLN A 14 -1.372 -3.384 -10.168 1.00 0.00 O ATOM 164 CB GLN A 14 -2.805 -5.866 -9.393 1.00 0.00 C ATOM 165 CG GLN A 14 -1.457 -6.470 -9.036 1.00 0.00 C ATOM 166 CD GLN A 14 -0.369 -6.094 -10.021 1.00 0.00 C ATOM 167 OE1 GLN A 14 -0.645 -5.555 -11.093 1.00 0.00 O ATOM 168 NE2 GLN A 14 0.879 -6.376 -9.663 1.00 0.00 N ATOM 0 H GLN A 14 -4.095 -3.594 -10.383 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.197 -4.559 -7.734 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.595 -6.528 -9.040 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.894 -5.813 -10.478 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.168 -6.140 -8.038 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.548 -7.556 -8.998 1.00 0.00 H new ATOM 0 HE21 GLN A 14 1.063 -6.823 -8.765 1.00 0.00 H new ATOM 0 HE22 GLN A 14 1.653 -6.145 -10.286 1.00 0.00 H new ATOM 177 N CYS A 15 -1.198 -3.133 -7.938 1.00 0.00 N ATOM 178 CA CYS A 15 -0.007 -2.297 -8.014 1.00 0.00 C ATOM 179 C CYS A 15 1.189 -3.099 -8.520 1.00 0.00 C ATOM 180 O CYS A 15 1.681 -3.998 -7.838 1.00 0.00 O ATOM 181 CB CYS A 15 0.310 -1.699 -6.642 1.00 0.00 C ATOM 182 SG CYS A 15 1.834 -0.700 -6.601 1.00 0.00 S ATOM 0 H CYS A 15 -1.528 -3.312 -6.989 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.205 -1.489 -8.718 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.528 -1.078 -6.326 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.399 -2.508 -5.917 1.00 0.00 H new ATOM 0 HG CYS A 15 1.585 0.449 -6.046 1.00 0.00 H new ATOM 187 N SER A 16 1.652 -2.766 -9.721 1.00 0.00 N ATOM 188 CA SER A 16 2.788 -3.457 -10.321 1.00 0.00 C ATOM 189 C SER A 16 4.092 -3.050 -9.641 1.00 0.00 C ATOM 190 O SER A 16 4.976 -3.879 -9.426 1.00 0.00 O ATOM 191 CB SER A 16 2.864 -3.152 -11.818 1.00 0.00 C ATOM 192 OG SER A 16 3.687 -4.092 -12.488 1.00 0.00 O ATOM 0 H SER A 16 1.258 -2.022 -10.297 1.00 0.00 H new ATOM 0 HA SER A 16 2.645 -4.529 -10.182 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.862 -3.169 -12.247 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.258 -2.147 -11.968 1.00 0.00 H new ATOM 0 HG SER A 16 3.718 -3.877 -13.444 1.00 0.00 H new ATOM 198 N GLU A 17 4.202 -1.769 -9.305 1.00 0.00 N ATOM 199 CA GLU A 17 5.398 -1.252 -8.650 1.00 0.00 C ATOM 200 C GLU A 17 5.958 -2.268 -7.659 1.00 0.00 C ATOM 201 O GLU A 17 7.130 -2.640 -7.729 1.00 0.00 O ATOM 202 CB GLU A 17 5.085 0.060 -7.928 1.00 0.00 C ATOM 203 CG GLU A 17 4.495 1.128 -8.835 1.00 0.00 C ATOM 204 CD GLU A 17 5.374 1.425 -10.034 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.600 1.206 -9.941 1.00 0.00 O ATOM 206 OE2 GLU A 17 4.835 1.876 -11.067 1.00 0.00 O ATOM 0 H GLU A 17 3.478 -1.071 -9.475 1.00 0.00 H new ATOM 0 HA GLU A 17 6.149 -1.066 -9.418 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.387 -0.140 -7.115 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.000 0.444 -7.476 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.513 0.804 -9.180 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.346 2.044 -8.263 1.00 0.00 H new ATOM 213 N CYS A 18 5.113 -2.714 -6.736 1.00 0.00 N ATOM 214 CA CYS A 18 5.521 -3.686 -5.729 1.00 0.00 C ATOM 215 C CYS A 18 4.800 -5.016 -5.933 1.00 0.00 C ATOM 216 O CYS A 18 5.419 -6.078 -5.919 1.00 0.00 O ATOM 217 CB CYS A 18 5.237 -3.149 -4.326 1.00 0.00 C ATOM 218 SG CYS A 18 3.480 -2.787 -4.010 1.00 0.00 S ATOM 0 H CYS A 18 4.140 -2.417 -6.665 1.00 0.00 H new ATOM 0 HA CYS A 18 6.593 -3.854 -5.836 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.585 -3.877 -3.593 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.818 -2.239 -4.172 1.00 0.00 H new ATOM 0 HG CYS A 18 3.002 -2.071 -4.984 1.00 0.00 H new ATOM 223 N GLY A 19 3.486 -4.947 -6.122 1.00 0.00 N ATOM 224 CA GLY A 19 2.702 -6.150 -6.326 1.00 0.00 C ATOM 225 C GLY A 19 1.681 -6.371 -5.227 1.00 0.00 C ATOM 226 O GLY A 19 1.802 -7.305 -4.435 1.00 0.00 O ATOM 0 H GLY A 19 2.951 -4.079 -6.137 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.190 -6.088 -7.286 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.369 -7.010 -6.376 1.00 0.00 H new ATOM 230 N LYS A 20 0.673 -5.507 -5.177 1.00 0.00 N ATOM 231 CA LYS A 20 -0.374 -5.610 -4.166 1.00 0.00 C ATOM 232 C LYS A 20 -1.756 -5.577 -4.810 1.00 0.00 C ATOM 233 O LYS A 20 -1.896 -5.247 -5.988 1.00 0.00 O ATOM 234 CB LYS A 20 -0.245 -4.472 -3.151 1.00 0.00 C ATOM 235 CG LYS A 20 0.709 -4.780 -2.010 1.00 0.00 C ATOM 236 CD LYS A 20 -0.003 -5.472 -0.860 1.00 0.00 C ATOM 237 CE LYS A 20 0.753 -5.298 0.449 1.00 0.00 C ATOM 238 NZ LYS A 20 -0.038 -5.780 1.615 1.00 0.00 N ATOM 0 H LYS A 20 0.558 -4.727 -5.825 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.255 -6.563 -3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.096 -3.574 -3.666 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.230 -4.249 -2.740 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.518 -5.414 -2.372 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.163 -3.855 -1.654 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.009 -5.066 -0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.109 -6.534 -1.082 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.695 -5.843 0.399 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.001 -4.246 0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.512 -5.644 2.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.926 -5.243 1.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.253 -6.790 1.495 1.00 0.00 H new ATOM 252 N SER A 21 -2.776 -5.920 -4.029 1.00 0.00 N ATOM 253 CA SER A 21 -4.148 -5.932 -4.524 1.00 0.00 C ATOM 254 C SER A 21 -5.103 -5.345 -3.490 1.00 0.00 C ATOM 255 O SER A 21 -5.015 -5.653 -2.301 1.00 0.00 O ATOM 256 CB SER A 21 -4.573 -7.359 -4.876 1.00 0.00 C ATOM 257 OG SER A 21 -5.974 -7.440 -5.070 1.00 0.00 O ATOM 0 H SER A 21 -2.678 -6.193 -3.051 1.00 0.00 H new ATOM 0 HA SER A 21 -4.190 -5.316 -5.422 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.058 -7.683 -5.781 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.273 -8.038 -4.078 1.00 0.00 H new ATOM 0 HG SER A 21 -6.220 -8.361 -5.296 1.00 0.00 H new ATOM 263 N PHE A 22 -6.017 -4.497 -3.952 1.00 0.00 N ATOM 264 CA PHE A 22 -6.989 -3.865 -3.068 1.00 0.00 C ATOM 265 C PHE A 22 -8.376 -3.854 -3.705 1.00 0.00 C ATOM 266 O PHE A 22 -8.542 -4.233 -4.864 1.00 0.00 O ATOM 267 CB PHE A 22 -6.556 -2.435 -2.738 1.00 0.00 C ATOM 268 CG PHE A 22 -5.223 -2.356 -2.051 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.113 -2.597 -0.691 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.078 -2.042 -2.766 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.888 -2.525 -0.057 1.00 0.00 C ATOM 272 CE2 PHE A 22 -2.849 -1.968 -2.137 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.754 -2.211 -0.781 1.00 0.00 C ATOM 0 H PHE A 22 -6.104 -4.232 -4.933 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.036 -4.445 -2.146 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.516 -1.854 -3.660 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.311 -1.973 -2.103 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.996 -2.844 -0.120 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.147 -1.853 -3.827 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.817 -2.714 1.004 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.965 -1.721 -2.705 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.795 -2.156 -0.287 1.00 0.00 H new ATOM 283 N SER A 23 -9.370 -3.418 -2.937 1.00 0.00 N ATOM 284 CA SER A 23 -10.743 -3.362 -3.423 1.00 0.00 C ATOM 285 C SER A 23 -11.182 -1.918 -3.647 1.00 0.00 C ATOM 286 O SER A 23 -11.829 -1.315 -2.792 1.00 0.00 O ATOM 287 CB SER A 23 -11.686 -4.046 -2.431 1.00 0.00 C ATOM 288 OG SER A 23 -11.676 -3.383 -1.178 1.00 0.00 O ATOM 0 H SER A 23 -9.249 -3.099 -1.976 1.00 0.00 H new ATOM 0 HA SER A 23 -10.786 -3.888 -4.376 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.699 -4.054 -2.834 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.387 -5.086 -2.298 1.00 0.00 H new ATOM 0 HG SER A 23 -11.758 -2.417 -1.319 1.00 0.00 H new ATOM 294 N GLY A 24 -10.823 -1.370 -4.804 1.00 0.00 N ATOM 295 CA GLY A 24 -11.187 -0.001 -5.120 1.00 0.00 C ATOM 296 C GLY A 24 -9.995 0.832 -5.549 1.00 0.00 C ATOM 297 O GLY A 24 -8.884 0.638 -5.055 1.00 0.00 O ATOM 0 H GLY A 24 -10.287 -1.849 -5.528 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.932 -0.001 -5.916 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.652 0.458 -4.248 1.00 0.00 H new ATOM 301 N SER A 25 -10.225 1.760 -6.472 1.00 0.00 N ATOM 302 CA SER A 25 -9.159 2.622 -6.971 1.00 0.00 C ATOM 303 C SER A 25 -8.701 3.599 -5.893 1.00 0.00 C ATOM 304 O SER A 25 -7.637 4.209 -6.004 1.00 0.00 O ATOM 305 CB SER A 25 -9.634 3.391 -8.205 1.00 0.00 C ATOM 306 OG SER A 25 -10.977 3.817 -8.056 1.00 0.00 O ATOM 0 H SER A 25 -11.139 1.935 -6.889 1.00 0.00 H new ATOM 0 HA SER A 25 -8.314 1.992 -7.247 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.991 4.256 -8.368 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.546 2.758 -9.088 1.00 0.00 H new ATOM 0 HG SER A 25 -11.255 4.307 -8.857 1.00 0.00 H new ATOM 312 N TYR A 26 -9.511 3.742 -4.850 1.00 0.00 N ATOM 313 CA TYR A 26 -9.191 4.647 -3.753 1.00 0.00 C ATOM 314 C TYR A 26 -8.109 4.054 -2.856 1.00 0.00 C ATOM 315 O TYR A 26 -7.199 4.756 -2.415 1.00 0.00 O ATOM 316 CB TYR A 26 -10.445 4.946 -2.929 1.00 0.00 C ATOM 317 CG TYR A 26 -10.161 5.683 -1.640 1.00 0.00 C ATOM 318 CD1 TYR A 26 -9.935 7.054 -1.636 1.00 0.00 C ATOM 319 CD2 TYR A 26 -10.117 5.009 -0.426 1.00 0.00 C ATOM 320 CE1 TYR A 26 -9.674 7.732 -0.460 1.00 0.00 C ATOM 321 CE2 TYR A 26 -9.858 5.678 0.754 1.00 0.00 C ATOM 322 CZ TYR A 26 -9.637 7.040 0.732 1.00 0.00 C ATOM 323 OH TYR A 26 -9.378 7.710 1.905 1.00 0.00 O ATOM 0 H TYR A 26 -10.394 3.243 -4.741 1.00 0.00 H new ATOM 0 HA TYR A 26 -8.814 5.576 -4.180 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -11.133 5.538 -3.532 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -10.950 4.008 -2.698 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -9.964 7.599 -2.568 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -10.288 3.943 -0.405 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.500 8.798 -0.475 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.829 5.138 1.689 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.389 7.077 2.653 1.00 0.00 H new ATOM 333 N ARG A 27 -8.216 2.756 -2.590 1.00 0.00 N ATOM 334 CA ARG A 27 -7.248 2.067 -1.745 1.00 0.00 C ATOM 335 C ARG A 27 -5.910 1.914 -2.464 1.00 0.00 C ATOM 336 O ARG A 27 -4.851 2.163 -1.887 1.00 0.00 O ATOM 337 CB ARG A 27 -7.781 0.692 -1.339 1.00 0.00 C ATOM 338 CG ARG A 27 -7.098 0.112 -0.111 1.00 0.00 C ATOM 339 CD ARG A 27 -7.628 0.739 1.169 1.00 0.00 C ATOM 340 NE ARG A 27 -7.032 2.047 1.425 1.00 0.00 N ATOM 341 CZ ARG A 27 -7.590 2.970 2.200 1.00 0.00 C ATOM 342 NH1 ARG A 27 -8.752 2.729 2.792 1.00 0.00 N ATOM 343 NH2 ARG A 27 -6.986 4.137 2.385 1.00 0.00 N ATOM 0 H ARG A 27 -8.963 2.161 -2.947 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.093 2.668 -0.849 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.851 0.769 -1.147 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.656 0.002 -2.174 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.255 -0.966 -0.081 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.023 0.276 -0.180 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.711 0.841 1.101 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.422 0.076 2.010 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.138 2.264 0.984 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.219 1.833 2.653 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.178 3.440 3.387 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.092 4.326 1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.416 4.845 2.980 1.00 0.00 H new ATOM 357 N LEU A 28 -5.967 1.503 -3.726 1.00 0.00 N ATOM 358 CA LEU A 28 -4.761 1.317 -4.525 1.00 0.00 C ATOM 359 C LEU A 28 -3.965 2.615 -4.622 1.00 0.00 C ATOM 360 O LEU A 28 -2.830 2.697 -4.152 1.00 0.00 O ATOM 361 CB LEU A 28 -5.124 0.822 -5.926 1.00 0.00 C ATOM 362 CG LEU A 28 -3.949 0.471 -6.840 1.00 0.00 C ATOM 363 CD1 LEU A 28 -3.566 -0.991 -6.679 1.00 0.00 C ATOM 364 CD2 LEU A 28 -4.292 0.778 -8.291 1.00 0.00 C ATOM 0 H LEU A 28 -6.835 1.292 -4.218 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.141 0.569 -4.031 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.756 -0.060 -5.825 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.723 1.589 -6.417 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.094 1.083 -6.552 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.728 -1.222 -7.337 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.278 -1.180 -5.645 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.417 -1.621 -6.939 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.445 0.522 -8.927 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.161 0.192 -8.591 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.516 1.840 -8.395 1.00 0.00 H new ATOM 376 N THR A 29 -4.570 3.629 -5.233 1.00 0.00 N ATOM 377 CA THR A 29 -3.919 4.923 -5.391 1.00 0.00 C ATOM 378 C THR A 29 -3.225 5.350 -4.103 1.00 0.00 C ATOM 379 O THR A 29 -2.010 5.549 -4.079 1.00 0.00 O ATOM 380 CB THR A 29 -4.927 6.013 -5.802 1.00 0.00 C ATOM 381 OG1 THR A 29 -6.104 5.923 -4.990 1.00 0.00 O ATOM 382 CG2 THR A 29 -5.306 5.873 -7.269 1.00 0.00 C ATOM 0 H THR A 29 -5.510 3.579 -5.626 1.00 0.00 H new ATOM 0 HA THR A 29 -3.176 4.808 -6.181 1.00 0.00 H new ATOM 0 HB THR A 29 -4.458 6.986 -5.655 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.844 5.568 -5.525 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.019 6.653 -7.537 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.413 5.970 -7.886 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.758 4.895 -7.436 1.00 0.00 H new ATOM 390 N GLN A 30 -4.003 5.489 -3.034 1.00 0.00 N ATOM 391 CA GLN A 30 -3.461 5.892 -1.742 1.00 0.00 C ATOM 392 C GLN A 30 -2.236 5.058 -1.381 1.00 0.00 C ATOM 393 O GLN A 30 -1.325 5.535 -0.703 1.00 0.00 O ATOM 394 CB GLN A 30 -4.526 5.753 -0.653 1.00 0.00 C ATOM 395 CG GLN A 30 -5.706 6.694 -0.832 1.00 0.00 C ATOM 396 CD GLN A 30 -5.345 8.142 -0.563 1.00 0.00 C ATOM 397 OE1 GLN A 30 -4.331 8.642 -1.051 1.00 0.00 O ATOM 398 NE2 GLN A 30 -6.174 8.823 0.219 1.00 0.00 N ATOM 0 H GLN A 30 -5.010 5.328 -3.037 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.158 6.937 -1.813 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.890 4.726 -0.641 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.067 5.940 0.318 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.088 6.602 -1.849 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.510 6.393 -0.161 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.003 8.368 0.602 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.982 9.801 0.437 1.00 0.00 H new ATOM 407 N HIS A 31 -2.220 3.810 -1.838 1.00 0.00 N ATOM 408 CA HIS A 31 -1.106 2.910 -1.564 1.00 0.00 C ATOM 409 C HIS A 31 0.039 3.146 -2.545 1.00 0.00 C ATOM 410 O HIS A 31 1.193 2.836 -2.252 1.00 0.00 O ATOM 411 CB HIS A 31 -1.568 1.454 -1.642 1.00 0.00 C ATOM 412 CG HIS A 31 -0.474 0.498 -2.007 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.106 -0.363 -1.099 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.143 0.268 -3.189 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.035 -1.079 -1.707 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.077 -0.716 -2.976 1.00 0.00 N ATOM 0 H HIS A 31 -2.966 3.399 -2.400 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.745 3.116 -0.556 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.988 1.162 -0.679 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.369 1.374 -2.377 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.061 0.766 -4.126 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.655 -1.833 -1.245 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.702 -1.104 -3.683 1.00 0.00 H new ATOM 424 N TRP A 32 -0.290 3.697 -3.707 1.00 0.00 N ATOM 425 CA TRP A 32 0.711 3.974 -4.732 1.00 0.00 C ATOM 426 C TRP A 32 1.635 5.106 -4.297 1.00 0.00 C ATOM 427 O TRP A 32 2.858 4.976 -4.352 1.00 0.00 O ATOM 428 CB TRP A 32 0.031 4.333 -6.054 1.00 0.00 C ATOM 429 CG TRP A 32 -0.248 3.142 -6.921 1.00 0.00 C ATOM 430 CD1 TRP A 32 -0.847 1.975 -6.541 1.00 0.00 C ATOM 431 CD2 TRP A 32 0.061 3.003 -8.312 1.00 0.00 C ATOM 432 NE1 TRP A 32 -0.928 1.118 -7.612 1.00 0.00 N ATOM 433 CE2 TRP A 32 -0.378 1.726 -8.710 1.00 0.00 C ATOM 434 CE3 TRP A 32 0.665 3.834 -9.259 1.00 0.00 C ATOM 435 CZ2 TRP A 32 -0.231 1.262 -10.015 1.00 0.00 C ATOM 436 CZ3 TRP A 32 0.811 3.372 -10.553 1.00 0.00 C ATOM 437 CH2 TRP A 32 0.364 2.096 -10.922 1.00 0.00 C ATOM 0 H TRP A 32 -1.241 3.961 -3.964 1.00 0.00 H new ATOM 0 HA TRP A 32 1.310 3.074 -4.873 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.906 4.848 -5.844 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.663 5.032 -6.602 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -1.204 1.758 -5.545 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -1.332 0.182 -7.593 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.011 4.819 -8.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -0.574 0.279 -10.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.278 4.005 -11.293 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.492 1.765 -11.942 1.00 0.00 H new ATOM 448 N ILE A 33 1.043 6.215 -3.866 1.00 0.00 N ATOM 449 CA ILE A 33 1.815 7.369 -3.422 1.00 0.00 C ATOM 450 C ILE A 33 3.050 6.935 -2.639 1.00 0.00 C ATOM 451 O ILE A 33 4.100 7.576 -2.708 1.00 0.00 O ATOM 452 CB ILE A 33 0.968 8.308 -2.543 1.00 0.00 C ATOM 453 CG1 ILE A 33 -0.147 8.949 -3.371 1.00 0.00 C ATOM 454 CG2 ILE A 33 1.847 9.376 -1.909 1.00 0.00 C ATOM 455 CD1 ILE A 33 -1.423 8.138 -3.397 1.00 0.00 C ATOM 0 H ILE A 33 0.032 6.339 -3.815 1.00 0.00 H new ATOM 0 HA ILE A 33 2.125 7.906 -4.319 1.00 0.00 H new ATOM 0 HB ILE A 33 0.511 7.722 -1.746 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.363 9.939 -2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.205 9.090 -4.393 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.234 10.032 -1.291 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.608 8.901 -1.290 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.330 9.962 -2.691 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.169 8.653 -4.002 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.222 7.157 -3.826 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.799 8.019 -2.381 1.00 0.00 H new ATOM 467 N THR A 34 2.920 5.841 -1.896 1.00 0.00 N ATOM 468 CA THR A 34 4.025 5.320 -1.101 1.00 0.00 C ATOM 469 C THR A 34 5.310 5.262 -1.918 1.00 0.00 C ATOM 470 O THR A 34 6.372 5.679 -1.454 1.00 0.00 O ATOM 471 CB THR A 34 3.712 3.914 -0.557 1.00 0.00 C ATOM 472 OG1 THR A 34 3.638 2.976 -1.637 1.00 0.00 O ATOM 473 CG2 THR A 34 2.400 3.911 0.214 1.00 0.00 C ATOM 0 H THR A 34 2.059 5.298 -1.828 1.00 0.00 H new ATOM 0 HA THR A 34 4.161 6.003 -0.263 1.00 0.00 H new ATOM 0 HB THR A 34 4.515 3.624 0.121 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.734 2.599 -1.682 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.200 2.907 0.588 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.469 4.604 1.053 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.589 4.220 -0.446 1.00 0.00 H new ATOM 481 N HIS A 35 5.208 4.743 -3.138 1.00 0.00 N ATOM 482 CA HIS A 35 6.364 4.633 -4.020 1.00 0.00 C ATOM 483 C HIS A 35 6.802 6.007 -4.517 1.00 0.00 C ATOM 484 O HIS A 35 7.996 6.286 -4.633 1.00 0.00 O ATOM 485 CB HIS A 35 6.039 3.727 -5.209 1.00 0.00 C ATOM 486 CG HIS A 35 5.298 2.483 -4.829 1.00 0.00 C ATOM 487 ND1 HIS A 35 5.888 1.427 -4.167 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.006 2.129 -5.021 1.00 0.00 C ATOM 489 CE1 HIS A 35 4.992 0.477 -3.969 1.00 0.00 C ATOM 490 NE2 HIS A 35 3.841 0.878 -4.477 1.00 0.00 N ATOM 0 H HIS A 35 4.337 4.392 -3.538 1.00 0.00 H new ATOM 0 HA HIS A 35 7.184 4.195 -3.451 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.445 4.288 -5.931 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.967 3.449 -5.708 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.246 2.720 -5.511 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.170 -0.467 -3.476 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.971 0.346 -4.467 1.00 0.00 H new ATOM 498 N THR A 36 5.828 6.863 -4.811 1.00 0.00 N ATOM 499 CA THR A 36 6.113 8.207 -5.297 1.00 0.00 C ATOM 500 C THR A 36 7.050 8.947 -4.350 1.00 0.00 C ATOM 501 O THR A 36 8.045 9.533 -4.778 1.00 0.00 O ATOM 502 CB THR A 36 4.821 9.028 -5.468 1.00 0.00 C ATOM 503 OG1 THR A 36 3.882 8.303 -6.270 1.00 0.00 O ATOM 504 CG2 THR A 36 5.115 10.373 -6.115 1.00 0.00 C ATOM 0 H THR A 36 4.835 6.649 -4.721 1.00 0.00 H new ATOM 0 HA THR A 36 6.596 8.096 -6.268 1.00 0.00 H new ATOM 0 HB THR A 36 4.396 9.203 -4.480 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.063 8.831 -6.372 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.187 10.934 -6.225 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.807 10.935 -5.488 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.562 10.215 -7.096 1.00 0.00 H new