USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 182 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 -144:sc= -4.9! USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.737 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.03! C(o=-15!,f=-18!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.46! X(o=-15!,f=-16) USER MOD Single : A 16 THR OG1 : rot 5:sc= 0.777 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -28:sc= 0.814 USER MOD Single : A 25 LYS NZ :NH3+ 141:sc= 0.222 (180deg=-0.816) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -150:sc= -0.553 USER MOD Single : A 29 SER OG : rot 79:sc= 0.495 USER MOD Single : A 30 MET CE :methyl -172:sc= 0 (180deg=-0.0998) USER MOD Single : A 32 GLN : amide:sc= -0.493 X(o=-0.49,f=-0.12) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.257 -5.333 -4.526 1.00 0.00 N ATOM 134 CA PHE A 13 -5.576 -4.510 -5.519 1.00 0.00 C ATOM 135 C PHE A 13 -4.121 -4.274 -5.124 1.00 0.00 C ATOM 136 O PHE A 13 -3.839 -3.645 -4.105 1.00 0.00 O ATOM 137 CB PHE A 13 -6.296 -3.170 -5.682 1.00 0.00 C ATOM 138 CG PHE A 13 -7.735 -3.308 -6.088 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.701 -3.659 -5.158 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.124 -3.087 -7.399 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.026 -3.788 -5.529 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.447 -3.214 -7.776 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.400 -3.564 -6.839 1.00 0.00 C ATOM 0 HA PHE A 13 -5.594 -5.042 -6.470 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.243 -2.622 -4.741 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.772 -2.573 -6.429 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.415 -3.834 -4.131 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.384 -2.812 -8.136 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.768 -4.064 -4.795 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.736 -3.040 -8.802 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.435 -3.662 -7.131 1.00 0.00 H new ATOM 153 N GLU A 14 -3.203 -4.784 -5.938 1.00 0.00 N ATOM 154 CA GLU A 14 -1.777 -4.630 -5.673 1.00 0.00 C ATOM 155 C GLU A 14 -1.185 -3.505 -6.517 1.00 0.00 C ATOM 156 O GLU A 14 -1.570 -3.310 -7.670 1.00 0.00 O ATOM 157 CB GLU A 14 -1.038 -5.939 -5.958 1.00 0.00 C ATOM 158 CG GLU A 14 0.335 -6.016 -5.312 1.00 0.00 C ATOM 159 CD GLU A 14 0.813 -7.443 -5.126 1.00 0.00 C ATOM 160 OE1 GLU A 14 -0.038 -8.356 -5.106 1.00 0.00 O ATOM 161 OE2 GLU A 14 2.039 -7.645 -5.000 1.00 0.00 O ATOM 0 H GLU A 14 -3.421 -5.307 -6.786 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.655 -4.374 -4.620 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.644 -6.773 -5.604 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.930 -6.058 -7.036 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.053 -5.474 -5.927 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.305 -5.518 -4.343 1.00 0.00 H new ATOM 168 N CYS A 15 -0.248 -2.766 -5.933 1.00 0.00 N ATOM 169 CA CYS A 15 0.398 -1.659 -6.628 1.00 0.00 C ATOM 170 C CYS A 15 1.392 -2.174 -7.665 1.00 0.00 C ATOM 171 O CYS A 15 2.397 -2.797 -7.323 1.00 0.00 O ATOM 172 CB CYS A 15 1.113 -0.748 -5.628 1.00 0.00 C ATOM 173 SG CYS A 15 1.646 0.848 -6.326 1.00 0.00 S ATOM 0 H CYS A 15 0.081 -2.914 -4.979 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.374 -1.086 -7.143 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.449 -0.560 -4.785 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.986 -1.271 -5.236 1.00 0.00 H new ATOM 0 HG CYS A 15 2.783 1.194 -5.799 1.00 0.00 H new ATOM 178 N THR A 16 1.104 -1.908 -8.936 1.00 0.00 N ATOM 179 CA THR A 16 1.971 -2.344 -10.023 1.00 0.00 C ATOM 180 C THR A 16 3.300 -1.598 -10.000 1.00 0.00 C ATOM 181 O THR A 16 4.192 -1.875 -10.801 1.00 0.00 O ATOM 182 CB THR A 16 1.302 -2.134 -11.394 1.00 0.00 C ATOM 183 OG1 THR A 16 0.877 -0.774 -11.529 1.00 0.00 O ATOM 184 CG2 THR A 16 0.108 -3.063 -11.561 1.00 0.00 C ATOM 0 H THR A 16 0.277 -1.393 -9.237 1.00 0.00 H new ATOM 0 HA THR A 16 2.152 -3.408 -9.874 1.00 0.00 H new ATOM 0 HB THR A 16 2.033 -2.364 -12.169 1.00 0.00 H new ATOM 0 HG1 THR A 16 1.173 -0.260 -10.749 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.349 -2.897 -12.537 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.440 -4.099 -11.487 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.623 -2.860 -10.779 1.00 0.00 H new ATOM 192 N GLU A 17 3.426 -0.650 -9.076 1.00 0.00 N ATOM 193 CA GLU A 17 4.647 0.136 -8.950 1.00 0.00 C ATOM 194 C GLU A 17 5.623 -0.527 -7.981 1.00 0.00 C ATOM 195 O GLU A 17 6.738 -0.891 -8.357 1.00 0.00 O ATOM 196 CB GLU A 17 4.322 1.553 -8.473 1.00 0.00 C ATOM 197 CG GLU A 17 3.360 2.296 -9.385 1.00 0.00 C ATOM 198 CD GLU A 17 1.908 2.074 -9.008 1.00 0.00 C ATOM 199 OE1 GLU A 17 1.367 0.999 -9.343 1.00 0.00 O ATOM 200 OE2 GLU A 17 1.314 2.973 -8.378 1.00 0.00 O ATOM 0 H GLU A 17 2.697 -0.408 -8.404 1.00 0.00 H new ATOM 0 HA GLU A 17 5.116 0.190 -9.932 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.894 1.501 -7.472 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.248 2.122 -8.394 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.582 3.363 -9.349 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.518 1.972 -10.414 1.00 0.00 H new ATOM 207 N CYS A 18 5.196 -0.679 -6.732 1.00 0.00 N ATOM 208 CA CYS A 18 6.030 -1.296 -5.708 1.00 0.00 C ATOM 209 C CYS A 18 5.588 -2.732 -5.439 1.00 0.00 C ATOM 210 O CYS A 18 6.414 -3.638 -5.337 1.00 0.00 O ATOM 211 CB CYS A 18 5.971 -0.482 -4.414 1.00 0.00 C ATOM 212 SG CYS A 18 4.298 -0.318 -3.714 1.00 0.00 S ATOM 0 H CYS A 18 4.276 -0.383 -6.405 1.00 0.00 H new ATOM 0 HA CYS A 18 7.057 -1.313 -6.073 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.619 -0.950 -3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.372 0.513 -4.605 1.00 0.00 H new ATOM 0 HG CYS A 18 4.352 0.385 -2.622 1.00 0.00 H new ATOM 217 N GLY A 19 4.278 -2.931 -5.325 1.00 0.00 N ATOM 218 CA GLY A 19 3.749 -4.258 -5.069 1.00 0.00 C ATOM 219 C GLY A 19 2.969 -4.330 -3.772 1.00 0.00 C ATOM 220 O GLY A 19 2.787 -5.409 -3.207 1.00 0.00 O ATOM 0 H GLY A 19 3.574 -2.197 -5.405 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.102 -4.554 -5.895 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.571 -4.973 -5.035 1.00 0.00 H new ATOM 224 N LYS A 20 2.507 -3.179 -3.296 1.00 0.00 N ATOM 225 CA LYS A 20 1.742 -3.115 -2.056 1.00 0.00 C ATOM 226 C LYS A 20 0.284 -3.493 -2.296 1.00 0.00 C ATOM 227 O LYS A 20 -0.362 -2.969 -3.204 1.00 0.00 O ATOM 228 CB LYS A 20 1.823 -1.710 -1.455 1.00 0.00 C ATOM 229 CG LYS A 20 1.660 -1.684 0.055 1.00 0.00 C ATOM 230 CD LYS A 20 2.139 -0.368 0.645 1.00 0.00 C ATOM 231 CE LYS A 20 1.499 -0.099 1.999 1.00 0.00 C ATOM 232 NZ LYS A 20 2.300 -0.673 3.115 1.00 0.00 N ATOM 0 H LYS A 20 2.649 -2.277 -3.750 1.00 0.00 H new ATOM 0 HA LYS A 20 2.174 -3.829 -1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.784 -1.267 -1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.052 -1.086 -1.906 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.612 -1.839 0.311 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.221 -2.507 0.497 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.224 -0.389 0.752 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.902 0.447 -0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.393 0.976 2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.495 -0.523 2.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.831 -0.468 4.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.380 -1.703 2.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.250 -0.250 3.114 1.00 0.00 H new ATOM 246 N ALA A 21 -0.229 -4.405 -1.476 1.00 0.00 N ATOM 247 CA ALA A 21 -1.612 -4.850 -1.598 1.00 0.00 C ATOM 248 C ALA A 21 -2.534 -4.027 -0.704 1.00 0.00 C ATOM 249 O ALA A 21 -2.250 -3.824 0.477 1.00 0.00 O ATOM 250 CB ALA A 21 -1.723 -6.328 -1.256 1.00 0.00 C ATOM 0 H ALA A 21 0.292 -4.850 -0.720 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.925 -4.703 -2.632 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.761 -6.647 -1.351 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.102 -6.907 -1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.386 -6.491 -0.232 1.00 0.00 H new ATOM 256 N PHE A 22 -3.638 -3.557 -1.274 1.00 0.00 N ATOM 257 CA PHE A 22 -4.601 -2.755 -0.529 1.00 0.00 C ATOM 258 C PHE A 22 -5.995 -3.372 -0.602 1.00 0.00 C ATOM 259 O PHE A 22 -6.429 -3.831 -1.659 1.00 0.00 O ATOM 260 CB PHE A 22 -4.635 -1.325 -1.072 1.00 0.00 C ATOM 261 CG PHE A 22 -3.298 -0.641 -1.044 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.429 -0.746 -2.118 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.911 0.107 0.057 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.198 -0.118 -2.094 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.681 0.737 0.086 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.824 0.625 -0.991 1.00 0.00 C ATOM 0 H PHE A 22 -3.888 -3.718 -2.250 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.287 -2.732 0.515 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.003 -1.343 -2.098 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.346 -0.740 -0.488 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.717 -1.325 -2.983 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.578 0.199 0.902 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.529 -0.208 -2.937 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.391 1.316 0.950 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.137 1.117 -0.971 1.00 0.00 H new ATOM 276 N THR A 23 -6.692 -3.380 0.530 1.00 0.00 N ATOM 277 CA THR A 23 -8.036 -3.942 0.597 1.00 0.00 C ATOM 278 C THR A 23 -9.081 -2.918 0.169 1.00 0.00 C ATOM 279 O THR A 23 -10.279 -3.203 0.171 1.00 0.00 O ATOM 280 CB THR A 23 -8.368 -4.436 2.017 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.665 -5.044 2.033 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.328 -3.287 3.013 1.00 0.00 C ATOM 0 H THR A 23 -6.348 -3.004 1.413 1.00 0.00 H new ATOM 0 HA THR A 23 -8.060 -4.789 -0.088 1.00 0.00 H new ATOM 0 HB THR A 23 -7.618 -5.172 2.307 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.221 -4.647 1.330 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.566 -3.660 4.009 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.331 -2.846 3.019 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.058 -2.531 2.725 1.00 0.00 H new ATOM 290 N ARG A 24 -8.621 -1.726 -0.197 1.00 0.00 N ATOM 291 CA ARG A 24 -9.517 -0.660 -0.626 1.00 0.00 C ATOM 292 C ARG A 24 -9.060 -0.067 -1.956 1.00 0.00 C ATOM 293 O ARG A 24 -7.928 0.401 -2.083 1.00 0.00 O ATOM 294 CB ARG A 24 -9.585 0.438 0.437 1.00 0.00 C ATOM 295 CG ARG A 24 -10.677 0.217 1.471 1.00 0.00 C ATOM 296 CD ARG A 24 -10.714 1.344 2.492 1.00 0.00 C ATOM 297 NE ARG A 24 -11.612 1.046 3.604 1.00 0.00 N ATOM 298 CZ ARG A 24 -11.815 1.870 4.626 1.00 0.00 C ATOM 299 NH1 ARG A 24 -11.187 3.037 4.675 1.00 0.00 N ATOM 300 NH2 ARG A 24 -12.648 1.528 5.600 1.00 0.00 N ATOM 0 H ARG A 24 -7.632 -1.475 -0.205 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.510 -1.088 -0.761 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.623 0.501 0.945 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.749 1.397 -0.054 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.643 0.145 0.972 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.510 -0.732 1.981 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.709 1.519 2.875 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.034 2.265 2.004 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.111 0.156 3.596 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.547 3.303 3.927 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.344 3.668 5.461 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.133 0.632 5.565 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.803 2.161 6.384 1.00 0.00 H new ATOM 314 N LYS A 25 -9.946 -0.092 -2.945 1.00 0.00 N ATOM 315 CA LYS A 25 -9.635 0.443 -4.266 1.00 0.00 C ATOM 316 C LYS A 25 -9.266 1.920 -4.181 1.00 0.00 C ATOM 317 O LYS A 25 -8.365 2.386 -4.879 1.00 0.00 O ATOM 318 CB LYS A 25 -10.827 0.257 -5.207 1.00 0.00 C ATOM 319 CG LYS A 25 -10.615 0.864 -6.584 1.00 0.00 C ATOM 320 CD LYS A 25 -11.935 1.090 -7.302 1.00 0.00 C ATOM 321 CE LYS A 25 -12.360 -0.140 -8.088 1.00 0.00 C ATOM 322 NZ LYS A 25 -12.978 -1.173 -7.211 1.00 0.00 N ATOM 0 H LYS A 25 -10.886 -0.477 -2.857 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.779 -0.105 -4.661 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.030 -0.808 -5.316 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.711 0.706 -4.753 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.085 1.812 -6.487 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.984 0.205 -7.180 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.707 1.343 -6.575 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.842 1.940 -7.977 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -13.070 0.151 -8.862 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.493 -0.565 -8.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.780 -1.614 -7.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.271 -1.900 -6.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.315 -0.727 -6.334 1.00 0.00 H new ATOM 336 N SER A 26 -9.967 2.652 -3.321 1.00 0.00 N ATOM 337 CA SER A 26 -9.714 4.078 -3.147 1.00 0.00 C ATOM 338 C SER A 26 -8.405 4.310 -2.399 1.00 0.00 C ATOM 339 O SER A 26 -7.629 5.203 -2.742 1.00 0.00 O ATOM 340 CB SER A 26 -10.871 4.734 -2.390 1.00 0.00 C ATOM 341 OG SER A 26 -12.085 4.614 -3.111 1.00 0.00 O ATOM 0 H SER A 26 -10.714 2.281 -2.734 1.00 0.00 H new ATOM 0 HA SER A 26 -9.633 4.531 -4.135 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.979 4.269 -1.410 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.648 5.787 -2.220 1.00 0.00 H new ATOM 0 HG SER A 26 -12.809 5.039 -2.606 1.00 0.00 H new ATOM 347 N THR A 27 -8.166 3.500 -1.372 1.00 0.00 N ATOM 348 CA THR A 27 -6.952 3.616 -0.573 1.00 0.00 C ATOM 349 C THR A 27 -5.707 3.476 -1.441 1.00 0.00 C ATOM 350 O THR A 27 -4.766 4.263 -1.327 1.00 0.00 O ATOM 351 CB THR A 27 -6.909 2.553 0.541 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.016 2.733 1.432 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.605 2.638 1.320 1.00 0.00 C ATOM 0 H THR A 27 -8.797 2.756 -1.074 1.00 0.00 H new ATOM 0 HA THR A 27 -6.966 4.607 -0.119 1.00 0.00 H new ATOM 0 HB THR A 27 -6.973 1.569 0.077 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.765 2.432 2.330 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.598 1.878 2.101 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.766 2.472 0.644 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.516 3.625 1.774 1.00 0.00 H new ATOM 361 N LEU A 28 -5.707 2.471 -2.310 1.00 0.00 N ATOM 362 CA LEU A 28 -4.576 2.229 -3.199 1.00 0.00 C ATOM 363 C LEU A 28 -4.386 3.392 -4.168 1.00 0.00 C ATOM 364 O LEU A 28 -3.271 3.877 -4.360 1.00 0.00 O ATOM 365 CB LEU A 28 -4.785 0.930 -3.980 1.00 0.00 C ATOM 366 CG LEU A 28 -4.060 0.829 -5.322 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.553 0.862 -5.118 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.473 -0.438 -6.057 1.00 0.00 C ATOM 0 H LEU A 28 -6.477 1.811 -2.418 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.678 2.139 -2.588 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.465 0.098 -3.353 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.853 0.804 -4.157 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.342 1.687 -5.932 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.053 0.789 -6.084 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.272 1.797 -4.634 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.252 0.023 -4.490 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.947 -0.493 -7.010 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.220 -1.309 -5.452 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.548 -0.421 -6.236 1.00 0.00 H new ATOM 380 N SER A 29 -5.482 3.836 -4.774 1.00 0.00 N ATOM 381 CA SER A 29 -5.436 4.942 -5.723 1.00 0.00 C ATOM 382 C SER A 29 -4.664 6.124 -5.144 1.00 0.00 C ATOM 383 O SER A 29 -3.985 6.851 -5.869 1.00 0.00 O ATOM 384 CB SER A 29 -6.853 5.379 -6.099 1.00 0.00 C ATOM 385 OG SER A 29 -7.494 4.400 -6.897 1.00 0.00 O ATOM 0 H SER A 29 -6.413 3.447 -4.625 1.00 0.00 H new ATOM 0 HA SER A 29 -4.920 4.597 -6.619 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.435 5.553 -5.194 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.814 6.325 -6.640 1.00 0.00 H new ATOM 0 HG SER A 29 -7.824 3.676 -6.325 1.00 0.00 H new ATOM 391 N MET A 30 -4.773 6.308 -3.833 1.00 0.00 N ATOM 392 CA MET A 30 -4.085 7.401 -3.155 1.00 0.00 C ATOM 393 C MET A 30 -2.616 7.059 -2.926 1.00 0.00 C ATOM 394 O MET A 30 -1.759 7.943 -2.902 1.00 0.00 O ATOM 395 CB MET A 30 -4.763 7.708 -1.819 1.00 0.00 C ATOM 396 CG MET A 30 -6.106 8.406 -1.965 1.00 0.00 C ATOM 397 SD MET A 30 -6.726 9.053 -0.401 1.00 0.00 S ATOM 398 CE MET A 30 -7.044 7.534 0.492 1.00 0.00 C ATOM 0 H MET A 30 -5.331 5.715 -3.219 1.00 0.00 H new ATOM 0 HA MET A 30 -4.140 8.283 -3.793 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.904 6.777 -1.270 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.101 8.333 -1.220 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.010 9.224 -2.680 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.832 7.706 -2.377 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.564 7.761 1.423 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.663 6.876 -0.118 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.099 7.039 0.715 1.00 0.00 H new ATOM 408 N HIS A 31 -2.332 5.771 -2.758 1.00 0.00 N ATOM 409 CA HIS A 31 -0.966 5.313 -2.531 1.00 0.00 C ATOM 410 C HIS A 31 -0.156 5.358 -3.823 1.00 0.00 C ATOM 411 O HIS A 31 1.003 5.771 -3.825 1.00 0.00 O ATOM 412 CB HIS A 31 -0.969 3.892 -1.967 1.00 0.00 C ATOM 413 CG HIS A 31 0.266 3.113 -2.298 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.413 3.159 -1.533 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.531 2.263 -3.318 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.329 2.374 -2.070 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.819 1.818 -3.154 1.00 0.00 N ATOM 0 H HIS A 31 -3.029 5.027 -2.775 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.501 5.982 -1.807 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.078 3.940 -0.884 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.839 3.359 -2.352 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.146 1.986 -4.113 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.326 2.214 -1.688 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.303 1.164 -3.769 1.00 0.00 H new ATOM 425 N GLN A 32 -0.775 4.930 -4.919 1.00 0.00 N ATOM 426 CA GLN A 32 -0.110 4.921 -6.217 1.00 0.00 C ATOM 427 C GLN A 32 0.422 6.307 -6.565 1.00 0.00 C ATOM 428 O GLN A 32 1.284 6.453 -7.432 1.00 0.00 O ATOM 429 CB GLN A 32 -1.074 4.444 -7.304 1.00 0.00 C ATOM 430 CG GLN A 32 -1.642 3.057 -7.048 1.00 0.00 C ATOM 431 CD GLN A 32 -2.388 2.501 -8.245 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.169 3.205 -8.885 1.00 0.00 O ATOM 433 NE2 GLN A 32 -2.149 1.232 -8.554 1.00 0.00 N ATOM 0 H GLN A 32 -1.735 4.585 -4.934 1.00 0.00 H new ATOM 0 HA GLN A 32 0.733 4.232 -6.161 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.896 5.155 -7.386 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.556 4.444 -8.263 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.830 2.379 -6.784 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.315 3.097 -6.192 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.493 0.686 -7.995 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.621 0.803 -9.350 1.00 0.00 H new ATOM 442 N LYS A 33 -0.098 7.324 -5.885 1.00 0.00 N ATOM 443 CA LYS A 33 0.325 8.699 -6.122 1.00 0.00 C ATOM 444 C LYS A 33 1.760 8.915 -5.653 1.00 0.00 C ATOM 445 O LYS A 33 2.381 9.930 -5.972 1.00 0.00 O ATOM 446 CB LYS A 33 -0.610 9.672 -5.401 1.00 0.00 C ATOM 447 CG LYS A 33 -1.982 9.787 -6.044 1.00 0.00 C ATOM 448 CD LYS A 33 -2.591 11.161 -5.817 1.00 0.00 C ATOM 449 CE LYS A 33 -3.365 11.217 -4.509 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.359 12.326 -4.500 1.00 0.00 N ATOM 0 H LYS A 33 -0.813 7.221 -5.165 1.00 0.00 H new ATOM 0 HA LYS A 33 0.280 8.888 -7.195 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.729 9.350 -4.367 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.146 10.658 -5.376 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.900 9.596 -7.114 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.642 9.023 -5.634 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.802 11.913 -5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.255 11.407 -6.645 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.878 10.268 -4.349 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.669 11.346 -3.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.866 12.331 -3.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.868 13.234 -4.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.039 12.189 -5.275 1.00 0.00 H new ATOM 464 N ILE A 34 2.281 7.956 -4.896 1.00 0.00 N ATOM 465 CA ILE A 34 3.644 8.041 -4.386 1.00 0.00 C ATOM 466 C ILE A 34 4.658 7.665 -5.461 1.00 0.00 C ATOM 467 O ILE A 34 5.859 7.887 -5.303 1.00 0.00 O ATOM 468 CB ILE A 34 3.846 7.127 -3.163 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.020 5.674 -3.609 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.672 7.257 -2.205 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.251 4.714 -2.463 1.00 0.00 C ATOM 0 H ILE A 34 1.780 7.111 -4.622 1.00 0.00 H new ATOM 0 HA ILE A 34 3.804 9.076 -4.085 1.00 0.00 H new ATOM 0 HB ILE A 34 4.751 7.437 -2.641 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.132 5.363 -4.160 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.861 5.612 -4.299 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.830 6.605 -1.346 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.591 8.290 -1.867 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.753 6.969 -2.715 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.366 3.703 -2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.155 5.000 -1.925 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.399 4.746 -1.784 1.00 0.00 H new ATOM 483 N HIS A 35 4.166 7.095 -6.557 1.00 0.00 N ATOM 484 CA HIS A 35 5.029 6.690 -7.661 1.00 0.00 C ATOM 485 C HIS A 35 4.811 7.584 -8.877 1.00 0.00 C ATOM 486 O HIS A 35 5.656 7.654 -9.770 1.00 0.00 O ATOM 487 CB HIS A 35 4.766 5.230 -8.032 1.00 0.00 C ATOM 488 CG HIS A 35 4.817 4.296 -6.863 1.00 0.00 C ATOM 489 ND1 HIS A 35 5.988 3.967 -6.213 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.833 3.620 -6.226 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.722 3.128 -5.228 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.421 2.902 -5.214 1.00 0.00 N ATOM 0 H HIS A 35 3.175 6.903 -6.704 1.00 0.00 H new ATOM 0 HA HIS A 35 6.065 6.794 -7.338 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.786 5.155 -8.504 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.502 4.914 -8.772 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.781 3.641 -6.468 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.445 2.700 -4.550 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.932 2.293 -4.558 1.00 0.00 H new