USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 181 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 130:sc= 0.129 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= 0.0229 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.667 K(o=-0.56,f=-3.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.048 K(o=-0.56,f=-2.9) USER MOD Single : A 13 TYR OH : rot 165:sc= -0.285 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0134 USER MOD Single : A 29 HIS : no HE2:sc= -0.225 K(o=-0.23,f=-0.96) USER MOD Single : A 32 GLN : amide:sc= -0.0468 X(o=-0.047,f=-0.055) USER MOD Single : A 33 GLN : amide:sc= -1.1 K(o=-1.1,f=-4.9!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.109 15.118 -3.612 1.00 0.00 N ATOM 125 CA PRO A 12 -2.400 14.510 -4.742 1.00 0.00 C ATOM 126 C PRO A 12 -2.263 12.999 -4.594 1.00 0.00 C ATOM 127 O PRO A 12 -2.288 12.264 -5.582 1.00 0.00 O ATOM 128 CB PRO A 12 -1.024 15.179 -4.698 1.00 0.00 C ATOM 129 CG PRO A 12 -0.846 15.586 -3.276 1.00 0.00 C ATOM 130 CD PRO A 12 -2.218 15.934 -2.770 1.00 0.00 C ATOM 0 HA PRO A 12 -2.930 14.656 -5.683 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.239 14.492 -5.014 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.981 16.040 -5.365 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.408 14.778 -2.691 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.172 16.439 -3.196 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.330 15.691 -1.713 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.428 16.998 -2.877 1.00 0.00 H new ATOM 138 N TYR A 13 -2.118 12.541 -3.356 1.00 0.00 N ATOM 139 CA TYR A 13 -1.975 11.116 -3.079 1.00 0.00 C ATOM 140 C TYR A 13 -3.316 10.498 -2.697 1.00 0.00 C ATOM 141 O TYR A 13 -4.109 11.102 -1.975 1.00 0.00 O ATOM 142 CB TYR A 13 -0.960 10.892 -1.957 1.00 0.00 C ATOM 143 CG TYR A 13 0.272 11.762 -2.073 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.146 11.623 -3.144 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.562 12.721 -1.111 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.273 12.415 -3.254 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.686 13.518 -1.213 1.00 0.00 C ATOM 148 CZ TYR A 13 2.538 13.361 -2.286 1.00 0.00 C ATOM 149 OH TYR A 13 3.660 14.152 -2.391 1.00 0.00 O ATOM 0 H TYR A 13 -2.096 13.136 -2.528 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.617 10.630 -3.986 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.442 11.085 -0.999 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.657 9.845 -1.956 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.941 10.883 -3.904 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.102 12.846 -0.269 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.942 12.294 -4.093 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.896 14.260 -0.457 1.00 0.00 H new ATOM 0 HH TYR A 13 3.582 14.913 -1.779 1.00 0.00 H new ATOM 159 N LYS A 14 -3.563 9.288 -3.188 1.00 0.00 N ATOM 160 CA LYS A 14 -4.807 8.583 -2.898 1.00 0.00 C ATOM 161 C LYS A 14 -4.677 7.097 -3.215 1.00 0.00 C ATOM 162 O LYS A 14 -4.642 6.701 -4.380 1.00 0.00 O ATOM 163 CB LYS A 14 -5.959 9.188 -3.704 1.00 0.00 C ATOM 164 CG LYS A 14 -7.233 8.363 -3.656 1.00 0.00 C ATOM 165 CD LYS A 14 -7.988 8.578 -2.355 1.00 0.00 C ATOM 166 CE LYS A 14 -9.366 7.935 -2.397 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.990 7.871 -1.047 1.00 0.00 N ATOM 0 H LYS A 14 -2.918 8.775 -3.789 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.018 8.692 -1.834 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.169 10.189 -3.326 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.646 9.298 -4.742 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.873 8.630 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.988 7.307 -3.765 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.415 8.160 -1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.090 9.646 -2.164 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.011 8.502 -3.068 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.285 6.929 -2.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.927 7.426 -1.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.388 7.309 -0.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.091 8.833 -0.665 1.00 0.00 H new ATOM 181 N CYS A 15 -4.607 6.278 -2.171 1.00 0.00 N ATOM 182 CA CYS A 15 -4.482 4.835 -2.337 1.00 0.00 C ATOM 183 C CYS A 15 -5.787 4.231 -2.847 1.00 0.00 C ATOM 184 O CYS A 15 -6.871 4.746 -2.571 1.00 0.00 O ATOM 185 CB CYS A 15 -4.088 4.180 -1.012 1.00 0.00 C ATOM 186 SG CYS A 15 -3.829 2.380 -1.120 1.00 0.00 S ATOM 0 H CYS A 15 -4.635 6.590 -1.200 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.702 4.646 -3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.173 4.647 -0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.865 4.381 -0.275 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.688 2.072 -0.578 1.00 0.00 H new ATOM 191 N SER A 16 -5.675 3.137 -3.593 1.00 0.00 N ATOM 192 CA SER A 16 -6.845 2.465 -4.145 1.00 0.00 C ATOM 193 C SER A 16 -7.029 1.087 -3.514 1.00 0.00 C ATOM 194 O SER A 16 -8.137 0.554 -3.474 1.00 0.00 O ATOM 195 CB SER A 16 -6.713 2.329 -5.663 1.00 0.00 C ATOM 196 OG SER A 16 -5.557 1.587 -6.010 1.00 0.00 O ATOM 0 H SER A 16 -4.786 2.697 -3.829 1.00 0.00 H new ATOM 0 HA SER A 16 -7.722 3.071 -3.916 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.599 1.838 -6.066 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.664 3.319 -6.117 1.00 0.00 H new ATOM 0 HG SER A 16 -5.496 1.513 -6.985 1.00 0.00 H new ATOM 202 N ASP A 17 -5.933 0.518 -3.024 1.00 0.00 N ATOM 203 CA ASP A 17 -5.971 -0.797 -2.394 1.00 0.00 C ATOM 204 C ASP A 17 -6.939 -0.806 -1.215 1.00 0.00 C ATOM 205 O ASP A 17 -7.808 -1.674 -1.118 1.00 0.00 O ATOM 206 CB ASP A 17 -4.573 -1.202 -1.925 1.00 0.00 C ATOM 207 CG ASP A 17 -3.652 -1.546 -3.080 1.00 0.00 C ATOM 208 OD1 ASP A 17 -4.163 -1.938 -4.150 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.421 -1.421 -2.914 1.00 0.00 O ATOM 0 H ASP A 17 -5.008 0.946 -3.051 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.320 -1.517 -3.134 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.137 -0.388 -1.346 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.651 -2.061 -1.258 1.00 0.00 H new ATOM 214 N CYS A 18 -6.783 0.164 -0.320 1.00 0.00 N ATOM 215 CA CYS A 18 -7.641 0.267 0.854 1.00 0.00 C ATOM 216 C CYS A 18 -8.568 1.475 0.746 1.00 0.00 C ATOM 217 O CYS A 18 -9.749 1.396 1.080 1.00 0.00 O ATOM 218 CB CYS A 18 -6.794 0.373 2.123 1.00 0.00 C ATOM 219 SG CYS A 18 -5.642 1.784 2.133 1.00 0.00 S ATOM 0 H CYS A 18 -6.070 0.890 -0.386 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.252 -0.634 0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.457 0.453 2.984 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.224 -0.548 2.245 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.062 1.878 0.974 1.00 0.00 H new ATOM 224 N GLY A 19 -8.022 2.592 0.276 1.00 0.00 N ATOM 225 CA GLY A 19 -8.813 3.801 0.132 1.00 0.00 C ATOM 226 C GLY A 19 -8.420 4.874 1.127 1.00 0.00 C ATOM 227 O GLY A 19 -9.208 5.243 1.998 1.00 0.00 O ATOM 0 H GLY A 19 -7.046 2.682 -0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.697 4.189 -0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.868 3.559 0.262 1.00 0.00 H new ATOM 231 N LYS A 20 -7.196 5.375 1.001 1.00 0.00 N ATOM 232 CA LYS A 20 -6.697 6.412 1.897 1.00 0.00 C ATOM 233 C LYS A 20 -6.038 7.540 1.110 1.00 0.00 C ATOM 234 O LYS A 20 -5.840 7.432 -0.100 1.00 0.00 O ATOM 235 CB LYS A 20 -5.698 5.818 2.892 1.00 0.00 C ATOM 236 CG LYS A 20 -6.340 5.317 4.174 1.00 0.00 C ATOM 237 CD LYS A 20 -5.349 4.546 5.030 1.00 0.00 C ATOM 238 CE LYS A 20 -6.043 3.474 5.856 1.00 0.00 C ATOM 239 NZ LYS A 20 -6.731 4.048 7.045 1.00 0.00 N ATOM 0 H LYS A 20 -6.531 5.080 0.287 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.545 6.823 2.445 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.169 4.993 2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.953 6.574 3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.731 6.162 4.741 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.188 4.676 3.931 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.596 4.084 4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.825 5.235 5.692 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.769 2.950 5.234 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.310 2.736 6.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.191 3.285 7.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.035 4.526 7.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.448 4.734 6.734 1.00 0.00 H new ATOM 253 N ALA A 21 -5.699 8.621 1.805 1.00 0.00 N ATOM 254 CA ALA A 21 -5.059 9.767 1.172 1.00 0.00 C ATOM 255 C ALA A 21 -3.945 10.328 2.049 1.00 0.00 C ATOM 256 O ALA A 21 -3.844 9.996 3.230 1.00 0.00 O ATOM 257 CB ALA A 21 -6.088 10.846 0.868 1.00 0.00 C ATOM 0 H ALA A 21 -5.857 8.727 2.807 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.614 9.431 0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.595 11.696 0.395 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.847 10.446 0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.560 11.170 1.795 1.00 0.00 H new ATOM 263 N PHE A 22 -3.109 11.179 1.464 1.00 0.00 N ATOM 264 CA PHE A 22 -2.000 11.785 2.192 1.00 0.00 C ATOM 265 C PHE A 22 -1.687 13.176 1.647 1.00 0.00 C ATOM 266 O PHE A 22 -2.199 13.576 0.601 1.00 0.00 O ATOM 267 CB PHE A 22 -0.757 10.897 2.102 1.00 0.00 C ATOM 268 CG PHE A 22 -1.031 9.451 2.400 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.595 8.627 1.439 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.723 8.916 3.640 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.847 7.295 1.710 1.00 0.00 C ATOM 272 CE2 PHE A 22 -0.973 7.585 3.917 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.537 6.774 2.951 1.00 0.00 C ATOM 0 H PHE A 22 -3.178 11.465 0.487 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.294 11.882 3.237 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.333 10.979 1.101 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.005 11.267 2.798 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.840 9.030 0.468 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.283 9.546 4.399 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.286 6.663 0.952 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.728 7.179 4.887 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.735 5.734 3.166 1.00 0.00 H new ATOM 283 N THR A 23 -0.842 13.909 2.365 1.00 0.00 N ATOM 284 CA THR A 23 -0.461 15.255 1.956 1.00 0.00 C ATOM 285 C THR A 23 0.978 15.290 1.453 1.00 0.00 C ATOM 286 O THR A 23 1.328 16.110 0.603 1.00 0.00 O ATOM 287 CB THR A 23 -0.611 16.258 3.116 1.00 0.00 C ATOM 288 OG1 THR A 23 -1.916 16.145 3.695 1.00 0.00 O ATOM 289 CG2 THR A 23 -0.387 17.683 2.632 1.00 0.00 C ATOM 0 H THR A 23 -0.409 13.593 3.233 1.00 0.00 H new ATOM 0 HA THR A 23 -1.133 15.542 1.147 1.00 0.00 H new ATOM 0 HB THR A 23 0.142 16.025 3.869 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.003 16.784 4.433 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.498 18.373 3.468 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.617 17.773 2.218 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.120 17.925 1.862 1.00 0.00 H new ATOM 297 N ARG A 24 1.807 14.395 1.980 1.00 0.00 N ATOM 298 CA ARG A 24 3.208 14.325 1.584 1.00 0.00 C ATOM 299 C ARG A 24 3.504 13.011 0.866 1.00 0.00 C ATOM 300 O ARG A 24 2.829 12.005 1.086 1.00 0.00 O ATOM 301 CB ARG A 24 4.114 14.466 2.808 1.00 0.00 C ATOM 302 CG ARG A 24 4.314 15.904 3.255 1.00 0.00 C ATOM 303 CD ARG A 24 5.449 16.572 2.494 1.00 0.00 C ATOM 304 NE ARG A 24 6.758 16.111 2.949 1.00 0.00 N ATOM 305 CZ ARG A 24 7.905 16.654 2.557 1.00 0.00 C ATOM 306 NH1 ARG A 24 7.904 17.673 1.708 1.00 0.00 N ATOM 307 NH2 ARG A 24 9.056 16.179 3.015 1.00 0.00 N ATOM 0 H ARG A 24 1.532 13.708 2.682 1.00 0.00 H new ATOM 0 HA ARG A 24 3.408 15.148 0.897 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.688 13.894 3.632 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.085 14.026 2.583 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.392 16.465 3.102 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.528 15.928 4.324 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.342 16.366 1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.382 17.653 2.618 1.00 0.00 H new ATOM 0 HE ARG A 24 6.793 15.329 3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.021 18.041 1.355 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.786 18.088 1.409 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.061 15.396 3.669 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.936 16.597 2.713 1.00 0.00 H new ATOM 321 N LYS A 25 4.518 13.028 0.007 1.00 0.00 N ATOM 322 CA LYS A 25 4.905 11.839 -0.743 1.00 0.00 C ATOM 323 C LYS A 25 5.250 10.690 0.199 1.00 0.00 C ATOM 324 O LYS A 25 4.819 9.555 -0.006 1.00 0.00 O ATOM 325 CB LYS A 25 6.101 12.148 -1.647 1.00 0.00 C ATOM 326 CG LYS A 25 6.335 11.104 -2.724 1.00 0.00 C ATOM 327 CD LYS A 25 5.265 11.165 -3.802 1.00 0.00 C ATOM 328 CE LYS A 25 5.637 10.312 -5.005 1.00 0.00 C ATOM 329 NZ LYS A 25 4.914 10.742 -6.234 1.00 0.00 N ATOM 0 H LYS A 25 5.087 13.852 -0.187 1.00 0.00 H new ATOM 0 HA LYS A 25 4.059 11.538 -1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.947 13.118 -2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.998 12.232 -1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.316 11.258 -3.174 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.343 10.111 -2.274 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.314 10.823 -3.392 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.123 12.199 -4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.712 10.374 -5.176 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.407 9.267 -4.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.195 10.136 -7.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.889 10.659 -6.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.153 11.731 -6.449 1.00 0.00 H new ATOM 343 N SER A 26 6.029 10.992 1.233 1.00 0.00 N ATOM 344 CA SER A 26 6.434 9.983 2.205 1.00 0.00 C ATOM 345 C SER A 26 5.215 9.333 2.853 1.00 0.00 C ATOM 346 O SER A 26 5.145 8.112 2.986 1.00 0.00 O ATOM 347 CB SER A 26 7.324 10.609 3.281 1.00 0.00 C ATOM 348 OG SER A 26 6.655 11.669 3.942 1.00 0.00 O ATOM 0 H SER A 26 6.392 11.927 1.419 1.00 0.00 H new ATOM 0 HA SER A 26 6.999 9.213 1.679 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.613 9.848 4.006 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.242 10.981 2.827 1.00 0.00 H new ATOM 0 HG SER A 26 7.244 12.051 4.626 1.00 0.00 H new ATOM 354 N GLY A 27 4.254 10.160 3.255 1.00 0.00 N ATOM 355 CA GLY A 27 3.050 9.649 3.884 1.00 0.00 C ATOM 356 C GLY A 27 2.460 8.471 3.135 1.00 0.00 C ATOM 357 O GLY A 27 1.927 7.543 3.744 1.00 0.00 O ATOM 0 H GLY A 27 4.288 11.175 3.156 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.278 9.348 4.907 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.309 10.446 3.944 1.00 0.00 H new ATOM 361 N LEU A 28 2.554 8.507 1.811 1.00 0.00 N ATOM 362 CA LEU A 28 2.023 7.434 0.976 1.00 0.00 C ATOM 363 C LEU A 28 3.050 6.320 0.803 1.00 0.00 C ATOM 364 O LEU A 28 2.730 5.139 0.940 1.00 0.00 O ATOM 365 CB LEU A 28 1.611 7.982 -0.391 1.00 0.00 C ATOM 366 CG LEU A 28 1.168 6.944 -1.424 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.224 6.427 -1.097 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.204 7.536 -2.825 1.00 0.00 C ATOM 0 H LEU A 28 2.993 9.267 1.292 1.00 0.00 H new ATOM 0 HA LEU A 28 1.146 7.019 1.473 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.796 8.691 -0.245 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.450 8.541 -0.804 1.00 0.00 H new ATOM 0 HG LEU A 28 1.863 6.105 -1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.523 5.690 -1.842 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.218 5.964 -0.110 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.931 7.257 -1.104 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.886 6.783 -3.546 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.533 8.393 -2.875 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.219 7.856 -3.059 1.00 0.00 H new ATOM 380 N HIS A 29 4.287 6.705 0.503 1.00 0.00 N ATOM 381 CA HIS A 29 5.363 5.738 0.314 1.00 0.00 C ATOM 382 C HIS A 29 5.366 4.702 1.434 1.00 0.00 C ATOM 383 O HIS A 29 5.267 3.501 1.182 1.00 0.00 O ATOM 384 CB HIS A 29 6.714 6.451 0.259 1.00 0.00 C ATOM 385 CG HIS A 29 7.069 6.958 -1.105 1.00 0.00 C ATOM 386 ND1 HIS A 29 8.369 7.076 -1.549 1.00 0.00 N ATOM 387 CD2 HIS A 29 6.285 7.377 -2.125 1.00 0.00 C ATOM 388 CE1 HIS A 29 8.369 7.548 -2.783 1.00 0.00 C ATOM 389 NE2 HIS A 29 7.117 7.738 -3.156 1.00 0.00 N ATOM 0 H HIS A 29 4.569 7.678 0.386 1.00 0.00 H new ATOM 0 HA HIS A 29 5.194 5.224 -0.632 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.702 7.288 0.957 1.00 0.00 H new ATOM 0 HB3 HIS A 29 7.491 5.765 0.596 1.00 0.00 H new ATOM 0 HD1 HIS A 29 9.201 6.836 -1.009 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.206 7.420 -2.128 1.00 0.00 H new ATOM 0 HE1 HIS A 29 9.244 7.745 -3.384 1.00 0.00 H new ATOM 397 N ILE A 30 5.481 5.176 2.671 1.00 0.00 N ATOM 398 CA ILE A 30 5.497 4.290 3.828 1.00 0.00 C ATOM 399 C ILE A 30 4.232 3.440 3.888 1.00 0.00 C ATOM 400 O ILE A 30 4.280 2.259 4.232 1.00 0.00 O ATOM 401 CB ILE A 30 5.631 5.084 5.142 1.00 0.00 C ATOM 402 CG1 ILE A 30 6.912 5.920 5.129 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.620 4.139 6.334 1.00 0.00 C ATOM 404 CD1 ILE A 30 6.930 7.013 6.175 1.00 0.00 C ATOM 0 H ILE A 30 5.564 6.167 2.897 1.00 0.00 H new ATOM 0 HA ILE A 30 6.364 3.639 3.715 1.00 0.00 H new ATOM 0 HB ILE A 30 4.780 5.759 5.231 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.767 5.263 5.287 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.033 6.369 4.143 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.715 4.714 7.255 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.683 3.583 6.349 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.454 3.442 6.253 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.867 7.565 6.108 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.095 7.693 6.005 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.840 6.569 7.167 1.00 0.00 H new ATOM 416 N HIS A 31 3.100 4.049 3.548 1.00 0.00 N ATOM 417 CA HIS A 31 1.821 3.347 3.561 1.00 0.00 C ATOM 418 C HIS A 31 1.825 2.193 2.563 1.00 0.00 C ATOM 419 O HIS A 31 1.340 1.102 2.860 1.00 0.00 O ATOM 420 CB HIS A 31 0.682 4.314 3.236 1.00 0.00 C ATOM 421 CG HIS A 31 -0.608 3.629 2.903 1.00 0.00 C ATOM 422 ND1 HIS A 31 -1.293 2.838 3.800 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.338 3.622 1.763 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.388 2.372 3.227 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.439 2.834 1.990 1.00 0.00 N ATOM 0 H HIS A 31 3.042 5.026 3.260 1.00 0.00 H new ATOM 0 HA HIS A 31 1.668 2.939 4.560 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.523 4.975 4.088 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.978 4.942 2.396 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.099 4.140 0.846 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.117 1.724 3.690 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.177 2.637 1.314 1.00 0.00 H new ATOM 433 N GLN A 32 2.375 2.443 1.379 1.00 0.00 N ATOM 434 CA GLN A 32 2.440 1.425 0.337 1.00 0.00 C ATOM 435 C GLN A 32 3.158 0.177 0.840 1.00 0.00 C ATOM 436 O GLN A 32 2.642 -0.935 0.726 1.00 0.00 O ATOM 437 CB GLN A 32 3.154 1.975 -0.899 1.00 0.00 C ATOM 438 CG GLN A 32 2.225 2.673 -1.878 1.00 0.00 C ATOM 439 CD GLN A 32 1.349 1.703 -2.646 1.00 0.00 C ATOM 440 OE1 GLN A 32 1.845 0.793 -3.311 1.00 0.00 O ATOM 441 NE2 GLN A 32 0.037 1.891 -2.557 1.00 0.00 N ATOM 0 H GLN A 32 2.782 3.341 1.118 1.00 0.00 H new ATOM 0 HA GLN A 32 1.420 1.152 0.067 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.926 2.676 -0.581 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.659 1.156 -1.411 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.593 3.375 -1.335 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.818 3.257 -2.582 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.331 2.658 -1.994 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.602 1.268 -3.051 1.00 0.00 H new ATOM 450 N GLN A 33 4.349 0.369 1.396 1.00 0.00 N ATOM 451 CA GLN A 33 5.138 -0.743 1.915 1.00 0.00 C ATOM 452 C GLN A 33 4.258 -1.718 2.690 1.00 0.00 C ATOM 453 O GLN A 33 4.281 -2.923 2.439 1.00 0.00 O ATOM 454 CB GLN A 33 6.259 -0.223 2.816 1.00 0.00 C ATOM 455 CG GLN A 33 7.437 0.356 2.049 1.00 0.00 C ATOM 456 CD GLN A 33 8.224 -0.703 1.302 1.00 0.00 C ATOM 457 OE1 GLN A 33 7.724 -1.798 1.044 1.00 0.00 O ATOM 458 NE2 GLN A 33 9.464 -0.382 0.950 1.00 0.00 N ATOM 0 H GLN A 33 4.789 1.283 1.499 1.00 0.00 H new ATOM 0 HA GLN A 33 5.577 -1.271 1.069 1.00 0.00 H new ATOM 0 HB2 GLN A 33 5.856 0.543 3.478 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.613 -1.037 3.448 1.00 0.00 H new ATOM 0 HG2 GLN A 33 7.074 1.101 1.341 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.099 0.873 2.744 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.839 0.537 1.184 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.041 -1.055 0.446 1.00 0.00 H new ATOM 467 N SER A 34 3.484 -1.190 3.633 1.00 0.00 N ATOM 468 CA SER A 34 2.600 -2.015 4.447 1.00 0.00 C ATOM 469 C SER A 34 1.862 -3.035 3.585 1.00 0.00 C ATOM 470 O SER A 34 1.976 -4.243 3.797 1.00 0.00 O ATOM 471 CB SER A 34 1.593 -1.138 5.194 1.00 0.00 C ATOM 472 OG SER A 34 2.101 -0.739 6.455 1.00 0.00 O ATOM 0 H SER A 34 3.452 -0.194 3.852 1.00 0.00 H new ATOM 0 HA SER A 34 3.211 -2.552 5.172 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.360 -0.256 4.597 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.660 -1.685 5.331 1.00 0.00 H new ATOM 0 HG SER A 34 1.440 -0.178 6.912 1.00 0.00 H new ATOM 478 N HIS A 35 1.104 -2.540 2.612 1.00 0.00 N ATOM 479 CA HIS A 35 0.347 -3.407 1.717 1.00 0.00 C ATOM 480 C HIS A 35 1.210 -4.564 1.222 1.00 0.00 C ATOM 481 O HIS A 35 0.854 -5.732 1.383 1.00 0.00 O ATOM 482 CB HIS A 35 -0.186 -2.608 0.527 1.00 0.00 C ATOM 483 CG HIS A 35 -1.387 -1.775 0.854 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.616 -2.317 1.166 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.543 -0.432 0.919 1.00 0.00 C ATOM 486 CE1 HIS A 35 -3.476 -1.344 1.406 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.849 -0.190 1.264 1.00 0.00 N ATOM 0 H HIS A 35 0.998 -1.543 2.423 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.494 -3.817 2.276 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.605 -1.959 0.152 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.441 -3.297 -0.278 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.781 0.311 0.734 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.515 -1.470 1.673 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.268 0.731 1.390 1.00 0.00 H new