USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 190 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 922 CYS SG : rot 110:sc= 0.347 USER MOD Set 1.2: A 925 CYS SG : rot -49:sc= 0.596 USER MOD Set 1.3: A 938 HIS : no HD1:sc= 0.19 K(o=1.1,f=-4.4) USER MOD Set 1.4: A 942 HIS : no HE2:sc= -0.0425 K(o=1.1,f=-2.2) USER MOD Single : A 920 CYS SG : rot 180:sc= -0.0182 USER MOD Single : A 921 LYS NZ :NH3+ -148:sc= -0.181 (180deg=-1.05) USER MOD Single : A 923 THR OG1 : rot 180:sc= 0 USER MOD Single : A 927 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 930 CYS SG : rot 180:sc= 0 USER MOD Single : A 932 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 933 SER OG : rot 180:sc= 0 USER MOD Single : A 934 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.2) USER MOD Single : A 937 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 939 GLN : amide:sc= -0.0259 K(o=-0.026,f=-0.87) USER MOD Single : A 941 THR OG1 : rot -67:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 919 9.572 1.504 -3.816 1.00 0.00 N ATOM 125 CA PRO A 919 8.907 0.793 -4.912 1.00 0.00 C ATOM 126 C PRO A 919 7.399 1.015 -4.916 1.00 0.00 C ATOM 127 O PRO A 919 6.810 1.324 -5.953 1.00 0.00 O ATOM 128 CB PRO A 919 9.231 -0.676 -4.629 1.00 0.00 C ATOM 129 CG PRO A 919 9.471 -0.735 -3.160 1.00 0.00 C ATOM 130 CD PRO A 919 10.088 0.585 -2.788 1.00 0.00 C ATOM 0 HA PRO A 919 9.247 1.138 -5.888 1.00 0.00 H new ATOM 0 HB2 PRO A 919 8.407 -1.327 -4.922 1.00 0.00 H new ATOM 0 HB3 PRO A 919 10.109 -1.002 -5.187 1.00 0.00 H new ATOM 0 HG2 PRO A 919 8.539 -0.897 -2.618 1.00 0.00 H new ATOM 0 HG3 PRO A 919 10.135 -1.561 -2.906 1.00 0.00 H new ATOM 0 HD2 PRO A 919 9.795 0.898 -1.786 1.00 0.00 H new ATOM 0 HD3 PRO A 919 11.177 0.538 -2.801 1.00 0.00 H new ATOM 138 N CYS A 920 6.779 0.858 -3.752 1.00 0.00 N ATOM 139 CA CYS A 920 5.338 1.041 -3.621 1.00 0.00 C ATOM 140 C CYS A 920 5.016 2.076 -2.548 1.00 0.00 C ATOM 141 O CYS A 920 5.581 2.048 -1.454 1.00 0.00 O ATOM 142 CB CYS A 920 4.662 -0.289 -3.284 1.00 0.00 C ATOM 143 SG CYS A 920 4.189 -1.265 -4.731 1.00 0.00 S ATOM 0 H CYS A 920 7.252 0.604 -2.885 1.00 0.00 H new ATOM 0 HA CYS A 920 4.955 1.403 -4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 920 5.337 -0.880 -2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 920 3.772 -0.091 -2.686 1.00 0.00 H new ATOM 0 HG CYS A 920 3.628 -2.372 -4.343 1.00 0.00 H new ATOM 149 N LYS A 921 4.106 2.989 -2.868 1.00 0.00 N ATOM 150 CA LYS A 921 3.708 4.034 -1.932 1.00 0.00 C ATOM 151 C LYS A 921 2.191 4.088 -1.790 1.00 0.00 C ATOM 152 O LYS A 921 1.499 4.675 -2.623 1.00 0.00 O ATOM 153 CB LYS A 921 4.236 5.393 -2.398 1.00 0.00 C ATOM 154 CG LYS A 921 3.952 6.523 -1.424 1.00 0.00 C ATOM 155 CD LYS A 921 5.071 6.676 -0.407 1.00 0.00 C ATOM 156 CE LYS A 921 6.169 7.595 -0.920 1.00 0.00 C ATOM 157 NZ LYS A 921 7.206 6.847 -1.683 1.00 0.00 N ATOM 0 H LYS A 921 3.630 3.027 -3.769 1.00 0.00 H new ATOM 0 HA LYS A 921 4.138 3.798 -0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 921 5.312 5.321 -2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 921 3.790 5.635 -3.363 1.00 0.00 H new ATOM 0 HG2 LYS A 921 3.828 7.456 -1.974 1.00 0.00 H new ATOM 0 HG3 LYS A 921 3.012 6.331 -0.906 1.00 0.00 H new ATOM 0 HD2 LYS A 921 4.666 7.075 0.523 1.00 0.00 H new ATOM 0 HD3 LYS A 921 5.492 5.697 -0.178 1.00 0.00 H new ATOM 0 HE2 LYS A 921 5.731 8.363 -1.558 1.00 0.00 H new ATOM 0 HE3 LYS A 921 6.636 8.108 -0.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 921 8.130 7.306 -1.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 921 7.254 5.868 -1.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 921 6.959 6.844 -2.693 1.00 0.00 H new ATOM 171 N CYS A 922 1.678 3.473 -0.729 1.00 0.00 N ATOM 172 CA CYS A 922 0.242 3.452 -0.477 1.00 0.00 C ATOM 173 C CYS A 922 -0.333 4.865 -0.489 1.00 0.00 C ATOM 174 O CYS A 922 0.086 5.726 0.285 1.00 0.00 O ATOM 175 CB CYS A 922 -0.050 2.782 0.867 1.00 0.00 C ATOM 176 SG CYS A 922 -1.791 2.295 1.092 1.00 0.00 S ATOM 0 H CYS A 922 2.236 2.983 -0.030 1.00 0.00 H new ATOM 0 HA CYS A 922 -0.234 2.879 -1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 922 0.579 1.897 0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 922 0.232 3.463 1.670 1.00 0.00 H new ATOM 0 HG CYS A 922 -1.887 0.999 1.060 1.00 0.00 H new ATOM 181 N THR A 923 -1.298 5.098 -1.374 1.00 0.00 N ATOM 182 CA THR A 923 -1.931 6.405 -1.488 1.00 0.00 C ATOM 183 C THR A 923 -3.101 6.537 -0.520 1.00 0.00 C ATOM 184 O THR A 923 -3.462 7.641 -0.115 1.00 0.00 O ATOM 185 CB THR A 923 -2.434 6.662 -2.921 1.00 0.00 C ATOM 186 OG1 THR A 923 -1.393 6.383 -3.864 1.00 0.00 O ATOM 187 CG2 THR A 923 -2.898 8.102 -3.082 1.00 0.00 C ATOM 0 H THR A 923 -1.658 4.397 -2.022 1.00 0.00 H new ATOM 0 HA THR A 923 -1.172 7.146 -1.238 1.00 0.00 H new ATOM 0 HB THR A 923 -3.280 6.001 -3.109 1.00 0.00 H new ATOM 0 HG1 THR A 923 -1.722 6.547 -4.772 1.00 0.00 H new ATOM 0 HG21 THR A 923 -3.249 8.259 -4.102 1.00 0.00 H new ATOM 0 HG22 THR A 923 -3.711 8.303 -2.384 1.00 0.00 H new ATOM 0 HG23 THR A 923 -2.067 8.777 -2.876 1.00 0.00 H new ATOM 195 N GLU A 924 -3.689 5.402 -0.152 1.00 0.00 N ATOM 196 CA GLU A 924 -4.819 5.393 0.769 1.00 0.00 C ATOM 197 C GLU A 924 -4.480 6.144 2.054 1.00 0.00 C ATOM 198 O GLU A 924 -5.331 6.819 2.634 1.00 0.00 O ATOM 199 CB GLU A 924 -5.224 3.954 1.099 1.00 0.00 C ATOM 200 CG GLU A 924 -6.656 3.823 1.592 1.00 0.00 C ATOM 201 CD GLU A 924 -7.644 3.614 0.461 1.00 0.00 C ATOM 202 OE1 GLU A 924 -7.270 2.975 -0.544 1.00 0.00 O ATOM 203 OE2 GLU A 924 -8.793 4.089 0.583 1.00 0.00 O ATOM 0 H GLU A 924 -3.402 4.479 -0.477 1.00 0.00 H new ATOM 0 HA GLU A 924 -5.655 5.897 0.284 1.00 0.00 H new ATOM 0 HB2 GLU A 924 -5.097 3.337 0.210 1.00 0.00 H new ATOM 0 HB3 GLU A 924 -4.549 3.561 1.859 1.00 0.00 H new ATOM 0 HG2 GLU A 924 -6.722 2.986 2.287 1.00 0.00 H new ATOM 0 HG3 GLU A 924 -6.929 4.720 2.147 1.00 0.00 H new ATOM 210 N CYS A 925 -3.232 6.022 2.492 1.00 0.00 N ATOM 211 CA CYS A 925 -2.779 6.688 3.707 1.00 0.00 C ATOM 212 C CYS A 925 -1.571 7.576 3.423 1.00 0.00 C ATOM 213 O CYS A 925 -1.442 8.664 3.983 1.00 0.00 O ATOM 214 CB CYS A 925 -2.425 5.655 4.778 1.00 0.00 C ATOM 215 SG CYS A 925 -1.319 4.329 4.197 1.00 0.00 S ATOM 0 H CYS A 925 -2.516 5.468 2.023 1.00 0.00 H new ATOM 0 HA CYS A 925 -3.592 7.316 4.071 1.00 0.00 H new ATOM 0 HB2 CYS A 925 -1.953 6.165 5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 925 -3.345 5.207 5.154 1.00 0.00 H new ATOM 0 HG CYS A 925 -1.781 3.833 3.088 1.00 0.00 H new ATOM 220 N GLY A 926 -0.688 7.103 2.548 1.00 0.00 N ATOM 221 CA GLY A 926 0.497 7.866 2.205 1.00 0.00 C ATOM 222 C GLY A 926 1.764 7.257 2.773 1.00 0.00 C ATOM 223 O GLY A 926 2.781 7.937 2.910 1.00 0.00 O ATOM 0 H GLY A 926 -0.773 6.205 2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 926 0.583 7.930 1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 926 0.389 8.885 2.577 1.00 0.00 H new ATOM 227 N LYS A 927 1.702 5.973 3.107 1.00 0.00 N ATOM 228 CA LYS A 927 2.852 5.271 3.665 1.00 0.00 C ATOM 229 C LYS A 927 3.709 4.665 2.558 1.00 0.00 C ATOM 230 O LYS A 927 3.213 4.358 1.475 1.00 0.00 O ATOM 231 CB LYS A 927 2.389 4.173 4.626 1.00 0.00 C ATOM 232 CG LYS A 927 3.468 3.715 5.592 1.00 0.00 C ATOM 233 CD LYS A 927 3.745 4.764 6.656 1.00 0.00 C ATOM 234 CE LYS A 927 4.458 4.163 7.858 1.00 0.00 C ATOM 235 NZ LYS A 927 4.931 5.212 8.804 1.00 0.00 N ATOM 0 H LYS A 927 0.867 5.397 3.001 1.00 0.00 H new ATOM 0 HA LYS A 927 3.456 5.994 4.214 1.00 0.00 H new ATOM 0 HB2 LYS A 927 1.534 4.537 5.196 1.00 0.00 H new ATOM 0 HB3 LYS A 927 2.044 3.316 4.047 1.00 0.00 H new ATOM 0 HG2 LYS A 927 3.160 2.784 6.069 1.00 0.00 H new ATOM 0 HG3 LYS A 927 4.385 3.503 5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 927 4.354 5.562 6.232 1.00 0.00 H new ATOM 0 HD3 LYS A 927 2.806 5.216 6.977 1.00 0.00 H new ATOM 0 HE2 LYS A 927 3.783 3.483 8.378 1.00 0.00 H new ATOM 0 HE3 LYS A 927 5.308 3.571 7.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 927 5.411 4.762 9.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 927 5.595 5.846 8.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 927 4.118 5.761 9.149 1.00 0.00 H new ATOM 249 N ALA A 928 4.996 4.493 2.840 1.00 0.00 N ATOM 250 CA ALA A 928 5.920 3.920 1.869 1.00 0.00 C ATOM 251 C ALA A 928 6.392 2.538 2.310 1.00 0.00 C ATOM 252 O ALA A 928 6.511 2.263 3.504 1.00 0.00 O ATOM 253 CB ALA A 928 7.111 4.845 1.663 1.00 0.00 C ATOM 0 H ALA A 928 5.422 4.742 3.732 1.00 0.00 H new ATOM 0 HA ALA A 928 5.391 3.810 0.922 1.00 0.00 H new ATOM 0 HB1 ALA A 928 7.792 4.404 0.935 1.00 0.00 H new ATOM 0 HB2 ALA A 928 6.763 5.810 1.296 1.00 0.00 H new ATOM 0 HB3 ALA A 928 7.632 4.984 2.610 1.00 0.00 H new ATOM 259 N PHE A 929 6.659 1.671 1.339 1.00 0.00 N ATOM 260 CA PHE A 929 7.116 0.317 1.627 1.00 0.00 C ATOM 261 C PHE A 929 8.242 -0.090 0.680 1.00 0.00 C ATOM 262 O PHE A 929 8.088 -0.044 -0.541 1.00 0.00 O ATOM 263 CB PHE A 929 5.955 -0.672 1.510 1.00 0.00 C ATOM 264 CG PHE A 929 4.947 -0.546 2.617 1.00 0.00 C ATOM 265 CD1 PHE A 929 5.107 -1.249 3.800 1.00 0.00 C ATOM 266 CD2 PHE A 929 3.840 0.275 2.474 1.00 0.00 C ATOM 267 CE1 PHE A 929 4.181 -1.136 4.820 1.00 0.00 C ATOM 268 CE2 PHE A 929 2.911 0.392 3.490 1.00 0.00 C ATOM 269 CZ PHE A 929 3.082 -0.313 4.665 1.00 0.00 C ATOM 0 H PHE A 929 6.567 1.882 0.345 1.00 0.00 H new ATOM 0 HA PHE A 929 7.498 0.299 2.648 1.00 0.00 H new ATOM 0 HB2 PHE A 929 5.454 -0.520 0.554 1.00 0.00 H new ATOM 0 HB3 PHE A 929 6.352 -1.687 1.504 1.00 0.00 H new ATOM 0 HD1 PHE A 929 5.965 -1.893 3.927 1.00 0.00 H new ATOM 0 HD2 PHE A 929 3.702 0.830 1.558 1.00 0.00 H new ATOM 0 HE1 PHE A 929 4.316 -1.690 5.737 1.00 0.00 H new ATOM 0 HE2 PHE A 929 2.052 1.034 3.365 1.00 0.00 H new ATOM 0 HZ PHE A 929 2.358 -0.221 5.461 1.00 0.00 H new ATOM 279 N CYS A 930 9.373 -0.487 1.253 1.00 0.00 N ATOM 280 CA CYS A 930 10.527 -0.900 0.462 1.00 0.00 C ATOM 281 C CYS A 930 10.341 -2.317 -0.071 1.00 0.00 C ATOM 282 O CYS A 930 10.918 -2.688 -1.093 1.00 0.00 O ATOM 283 CB CYS A 930 11.802 -0.821 1.301 1.00 0.00 C ATOM 284 SG CYS A 930 13.323 -0.733 0.327 1.00 0.00 S ATOM 0 H CYS A 930 9.516 -0.532 2.262 1.00 0.00 H new ATOM 0 HA CYS A 930 10.617 -0.221 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 930 11.746 0.055 1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 930 11.850 -1.694 1.952 1.00 0.00 H new ATOM 0 HG CYS A 930 14.347 -0.667 1.126 1.00 0.00 H new ATOM 290 N TRP A 931 9.533 -3.105 0.630 1.00 0.00 N ATOM 291 CA TRP A 931 9.273 -4.483 0.229 1.00 0.00 C ATOM 292 C TRP A 931 7.901 -4.610 -0.425 1.00 0.00 C ATOM 293 O TRP A 931 7.039 -3.747 -0.255 1.00 0.00 O ATOM 294 CB TRP A 931 9.362 -5.414 1.439 1.00 0.00 C ATOM 295 CG TRP A 931 10.769 -5.665 1.892 1.00 0.00 C ATOM 296 CD1 TRP A 931 11.627 -4.757 2.442 1.00 0.00 C ATOM 297 CD2 TRP A 931 11.480 -6.907 1.831 1.00 0.00 C ATOM 298 NE1 TRP A 931 12.829 -5.359 2.728 1.00 0.00 N ATOM 299 CE2 TRP A 931 12.764 -6.677 2.363 1.00 0.00 C ATOM 300 CE3 TRP A 931 11.156 -8.190 1.382 1.00 0.00 C ATOM 301 CZ2 TRP A 931 13.722 -7.684 2.455 1.00 0.00 C ATOM 302 CZ3 TRP A 931 12.108 -9.187 1.474 1.00 0.00 C ATOM 303 CH2 TRP A 931 13.378 -8.930 2.007 1.00 0.00 C ATOM 0 H TRP A 931 9.047 -2.813 1.478 1.00 0.00 H new ATOM 0 HA TRP A 931 10.031 -4.772 -0.499 1.00 0.00 H new ATOM 0 HB2 TRP A 931 8.794 -4.983 2.263 1.00 0.00 H new ATOM 0 HB3 TRP A 931 8.892 -6.366 1.192 1.00 0.00 H new ATOM 0 HD1 TRP A 931 11.395 -3.718 2.625 1.00 0.00 H new ATOM 0 HE1 TRP A 931 13.638 -4.899 3.145 1.00 0.00 H new ATOM 0 HE3 TRP A 931 10.179 -8.398 0.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 931 14.702 -7.488 2.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 931 11.869 -10.182 1.129 1.00 0.00 H new ATOM 0 HH2 TRP A 931 14.100 -9.731 2.065 1.00 0.00 H new ATOM 314 N LYS A 932 7.704 -5.690 -1.173 1.00 0.00 N ATOM 315 CA LYS A 932 6.436 -5.931 -1.851 1.00 0.00 C ATOM 316 C LYS A 932 5.493 -6.743 -0.969 1.00 0.00 C ATOM 317 O LYS A 932 4.337 -6.368 -0.771 1.00 0.00 O ATOM 318 CB LYS A 932 6.673 -6.664 -3.173 1.00 0.00 C ATOM 319 CG LYS A 932 5.411 -6.855 -3.997 1.00 0.00 C ATOM 320 CD LYS A 932 5.720 -6.911 -5.484 1.00 0.00 C ATOM 321 CE LYS A 932 4.572 -7.527 -6.269 1.00 0.00 C ATOM 322 NZ LYS A 932 4.698 -9.008 -6.366 1.00 0.00 N ATOM 0 H LYS A 932 8.407 -6.413 -1.325 1.00 0.00 H new ATOM 0 HA LYS A 932 5.972 -4.966 -2.055 1.00 0.00 H new ATOM 0 HB2 LYS A 932 7.401 -6.107 -3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 932 7.112 -7.640 -2.964 1.00 0.00 H new ATOM 0 HG2 LYS A 932 4.913 -7.775 -3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 932 4.718 -6.037 -3.799 1.00 0.00 H new ATOM 0 HD2 LYS A 932 5.917 -5.905 -5.854 1.00 0.00 H new ATOM 0 HD3 LYS A 932 6.627 -7.493 -5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 932 3.627 -7.274 -5.789 1.00 0.00 H new ATOM 0 HE3 LYS A 932 4.546 -7.098 -7.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 932 3.897 -9.390 -6.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 932 5.588 -9.250 -6.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 932 4.697 -9.420 -5.411 1.00 0.00 H new ATOM 336 N SER A 933 5.994 -7.855 -0.441 1.00 0.00 N ATOM 337 CA SER A 933 5.194 -8.721 0.418 1.00 0.00 C ATOM 338 C SER A 933 4.685 -7.957 1.636 1.00 0.00 C ATOM 339 O SER A 933 3.642 -8.289 2.198 1.00 0.00 O ATOM 340 CB SER A 933 6.018 -9.929 0.867 1.00 0.00 C ATOM 341 OG SER A 933 5.373 -10.622 1.922 1.00 0.00 O ATOM 0 H SER A 933 6.950 -8.178 -0.593 1.00 0.00 H new ATOM 0 HA SER A 933 4.335 -9.069 -0.156 1.00 0.00 H new ATOM 0 HB2 SER A 933 6.170 -10.603 0.024 1.00 0.00 H new ATOM 0 HB3 SER A 933 7.004 -9.599 1.194 1.00 0.00 H new ATOM 0 HG SER A 933 5.919 -11.391 2.190 1.00 0.00 H new ATOM 347 N GLN A 934 5.429 -6.931 2.037 1.00 0.00 N ATOM 348 CA GLN A 934 5.053 -6.120 3.189 1.00 0.00 C ATOM 349 C GLN A 934 3.785 -5.323 2.903 1.00 0.00 C ATOM 350 O GLN A 934 2.962 -5.105 3.794 1.00 0.00 O ATOM 351 CB GLN A 934 6.192 -5.170 3.564 1.00 0.00 C ATOM 352 CG GLN A 934 7.293 -5.832 4.378 1.00 0.00 C ATOM 353 CD GLN A 934 6.806 -6.324 5.726 1.00 0.00 C ATOM 354 OE1 GLN A 934 6.222 -5.567 6.503 1.00 0.00 O ATOM 355 NE2 GLN A 934 7.043 -7.599 6.013 1.00 0.00 N ATOM 0 H GLN A 934 6.295 -6.642 1.582 1.00 0.00 H new ATOM 0 HA GLN A 934 4.858 -6.791 4.026 1.00 0.00 H new ATOM 0 HB2 GLN A 934 6.624 -4.756 2.653 1.00 0.00 H new ATOM 0 HB3 GLN A 934 5.784 -4.334 4.132 1.00 0.00 H new ATOM 0 HG2 GLN A 934 7.701 -6.671 3.815 1.00 0.00 H new ATOM 0 HG3 GLN A 934 8.107 -5.122 4.527 1.00 0.00 H new ATOM 0 HE21 GLN A 934 7.530 -8.191 5.340 1.00 0.00 H new ATOM 0 HE22 GLN A 934 6.738 -7.986 6.906 1.00 0.00 H new ATOM 364 N LEU A 935 3.632 -4.891 1.656 1.00 0.00 N ATOM 365 CA LEU A 935 2.463 -4.118 1.252 1.00 0.00 C ATOM 366 C LEU A 935 1.233 -5.012 1.134 1.00 0.00 C ATOM 367 O LEU A 935 0.117 -4.594 1.445 1.00 0.00 O ATOM 368 CB LEU A 935 2.727 -3.415 -0.080 1.00 0.00 C ATOM 369 CG LEU A 935 1.623 -2.482 -0.577 1.00 0.00 C ATOM 370 CD1 LEU A 935 1.595 -1.203 0.245 1.00 0.00 C ATOM 371 CD2 LEU A 935 1.817 -2.165 -2.053 1.00 0.00 C ATOM 0 H LEU A 935 4.303 -5.063 0.907 1.00 0.00 H new ATOM 0 HA LEU A 935 2.271 -3.368 2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 935 3.648 -2.839 0.012 1.00 0.00 H new ATOM 0 HB3 LEU A 935 2.902 -4.176 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 935 0.665 -2.988 -0.457 1.00 0.00 H new ATOM 0 HD11 LEU A 935 0.803 -0.551 -0.123 1.00 0.00 H new ATOM 0 HD12 LEU A 935 1.408 -1.447 1.291 1.00 0.00 H new ATOM 0 HD13 LEU A 935 2.554 -0.693 0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 935 1.022 -1.500 -2.390 1.00 0.00 H new ATOM 0 HD22 LEU A 935 2.782 -1.679 -2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 935 1.786 -3.089 -2.631 1.00 0.00 H new ATOM 383 N ILE A 936 1.445 -6.245 0.685 1.00 0.00 N ATOM 384 CA ILE A 936 0.354 -7.198 0.529 1.00 0.00 C ATOM 385 C ILE A 936 -0.422 -7.364 1.831 1.00 0.00 C ATOM 386 O ILE A 936 -1.609 -7.688 1.821 1.00 0.00 O ATOM 387 CB ILE A 936 0.871 -8.576 0.073 1.00 0.00 C ATOM 388 CG1 ILE A 936 1.640 -8.446 -1.244 1.00 0.00 C ATOM 389 CG2 ILE A 936 -0.285 -9.553 -0.076 1.00 0.00 C ATOM 390 CD1 ILE A 936 2.304 -9.732 -1.685 1.00 0.00 C ATOM 0 H ILE A 936 2.362 -6.607 0.423 1.00 0.00 H new ATOM 0 HA ILE A 936 -0.309 -6.796 -0.237 1.00 0.00 H new ATOM 0 HB ILE A 936 1.551 -8.962 0.832 1.00 0.00 H new ATOM 0 HG12 ILE A 936 0.955 -8.114 -2.024 1.00 0.00 H new ATOM 0 HG13 ILE A 936 2.400 -7.672 -1.137 1.00 0.00 H new ATOM 0 HG21 ILE A 936 0.097 -10.522 -0.399 1.00 0.00 H new ATOM 0 HG22 ILE A 936 -0.793 -9.664 0.882 1.00 0.00 H new ATOM 0 HG23 ILE A 936 -0.988 -9.174 -0.818 1.00 0.00 H new ATOM 0 HD11 ILE A 936 2.830 -9.566 -2.625 1.00 0.00 H new ATOM 0 HD12 ILE A 936 3.014 -10.055 -0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 936 1.547 -10.503 -1.825 1.00 0.00 H new ATOM 402 N MET A 937 0.257 -7.139 2.951 1.00 0.00 N ATOM 403 CA MET A 937 -0.369 -7.261 4.262 1.00 0.00 C ATOM 404 C MET A 937 -0.886 -5.909 4.745 1.00 0.00 C ATOM 405 O MET A 937 -1.826 -5.840 5.537 1.00 0.00 O ATOM 406 CB MET A 937 0.625 -7.832 5.275 1.00 0.00 C ATOM 407 CG MET A 937 1.027 -9.269 4.987 1.00 0.00 C ATOM 408 SD MET A 937 -0.344 -10.425 5.177 1.00 0.00 S ATOM 409 CE MET A 937 0.188 -11.759 4.107 1.00 0.00 C ATOM 0 H MET A 937 1.241 -6.871 2.977 1.00 0.00 H new ATOM 0 HA MET A 937 -1.215 -7.942 4.171 1.00 0.00 H new ATOM 0 HB2 MET A 937 1.519 -7.208 5.286 1.00 0.00 H new ATOM 0 HB3 MET A 937 0.187 -7.779 6.272 1.00 0.00 H new ATOM 0 HG2 MET A 937 1.416 -9.337 3.971 1.00 0.00 H new ATOM 0 HG3 MET A 937 1.836 -9.557 5.658 1.00 0.00 H new ATOM 0 HE1 MET A 937 -0.558 -12.554 4.118 1.00 0.00 H new ATOM 0 HE2 MET A 937 0.305 -11.385 3.090 1.00 0.00 H new ATOM 0 HE3 MET A 937 1.141 -12.151 4.461 1.00 0.00 H new ATOM 419 N HIS A 938 -0.265 -4.837 4.263 1.00 0.00 N ATOM 420 CA HIS A 938 -0.663 -3.487 4.646 1.00 0.00 C ATOM 421 C HIS A 938 -2.091 -3.193 4.197 1.00 0.00 C ATOM 422 O HIS A 938 -2.788 -2.381 4.805 1.00 0.00 O ATOM 423 CB HIS A 938 0.296 -2.459 4.044 1.00 0.00 C ATOM 424 CG HIS A 938 -0.146 -1.042 4.238 1.00 0.00 C ATOM 425 ND1 HIS A 938 -0.142 -0.413 5.465 1.00 0.00 N ATOM 426 CD2 HIS A 938 -0.607 -0.128 3.351 1.00 0.00 C ATOM 427 CE1 HIS A 938 -0.582 0.824 5.325 1.00 0.00 C ATOM 428 NE2 HIS A 938 -0.870 1.023 4.052 1.00 0.00 N ATOM 0 H HIS A 938 0.515 -4.877 3.607 1.00 0.00 H new ATOM 0 HA HIS A 938 -0.622 -3.418 5.733 1.00 0.00 H new ATOM 0 HB2 HIS A 938 1.281 -2.588 4.492 1.00 0.00 H new ATOM 0 HB3 HIS A 938 0.402 -2.655 2.977 1.00 0.00 H new ATOM 0 HD2 HIS A 938 -0.742 -0.277 2.290 1.00 0.00 H new ATOM 0 HE1 HIS A 938 -0.688 1.550 6.118 1.00 0.00 H new ATOM 0 HE2 HIS A 938 -1.229 1.891 3.654 1.00 0.00 H new ATOM 436 N GLN A 939 -2.518 -3.858 3.128 1.00 0.00 N ATOM 437 CA GLN A 939 -3.863 -3.666 2.597 1.00 0.00 C ATOM 438 C GLN A 939 -4.915 -4.133 3.597 1.00 0.00 C ATOM 439 O GLN A 939 -6.029 -3.609 3.631 1.00 0.00 O ATOM 440 CB GLN A 939 -4.025 -4.422 1.277 1.00 0.00 C ATOM 441 CG GLN A 939 -3.535 -3.645 0.066 1.00 0.00 C ATOM 442 CD GLN A 939 -3.998 -4.252 -1.243 1.00 0.00 C ATOM 443 OE1 GLN A 939 -5.108 -4.776 -1.340 1.00 0.00 O ATOM 444 NE2 GLN A 939 -3.147 -4.184 -2.261 1.00 0.00 N ATOM 0 H GLN A 939 -1.953 -4.533 2.613 1.00 0.00 H new ATOM 0 HA GLN A 939 -4.007 -2.601 2.418 1.00 0.00 H new ATOM 0 HB2 GLN A 939 -3.480 -5.364 1.338 1.00 0.00 H new ATOM 0 HB3 GLN A 939 -5.077 -4.671 1.137 1.00 0.00 H new ATOM 0 HG2 GLN A 939 -3.890 -2.617 0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 939 -2.446 -3.607 0.080 1.00 0.00 H new ATOM 0 HE21 GLN A 939 -2.237 -3.741 -2.136 1.00 0.00 H new ATOM 0 HE22 GLN A 939 -3.404 -4.575 -3.167 1.00 0.00 H new ATOM 453 N ARG A 940 -4.555 -5.120 4.410 1.00 0.00 N ATOM 454 CA ARG A 940 -5.469 -5.659 5.410 1.00 0.00 C ATOM 455 C ARG A 940 -5.994 -4.552 6.319 1.00 0.00 C ATOM 456 O ARG A 940 -7.181 -4.511 6.644 1.00 0.00 O ATOM 457 CB ARG A 940 -4.769 -6.731 6.247 1.00 0.00 C ATOM 458 CG ARG A 940 -5.724 -7.586 7.064 1.00 0.00 C ATOM 459 CD ARG A 940 -5.152 -8.972 7.318 1.00 0.00 C ATOM 460 NE ARG A 940 -6.090 -9.827 8.041 1.00 0.00 N ATOM 461 CZ ARG A 940 -6.333 -9.715 9.342 1.00 0.00 C ATOM 462 NH1 ARG A 940 -5.712 -8.789 10.059 1.00 0.00 N ATOM 463 NH2 ARG A 940 -7.201 -10.530 9.929 1.00 0.00 N ATOM 0 H ARG A 940 -3.636 -5.563 4.396 1.00 0.00 H new ATOM 0 HA ARG A 940 -6.314 -6.109 4.888 1.00 0.00 H new ATOM 0 HB2 ARG A 940 -4.192 -7.377 5.585 1.00 0.00 H new ATOM 0 HB3 ARG A 940 -4.060 -6.249 6.920 1.00 0.00 H new ATOM 0 HG2 ARG A 940 -5.930 -7.096 8.016 1.00 0.00 H new ATOM 0 HG3 ARG A 940 -6.675 -7.674 6.539 1.00 0.00 H new ATOM 0 HD2 ARG A 940 -4.896 -9.438 6.367 1.00 0.00 H new ATOM 0 HD3 ARG A 940 -4.228 -8.884 7.889 1.00 0.00 H new ATOM 0 HE ARG A 940 -6.585 -10.549 7.518 1.00 0.00 H new ATOM 0 HH11 ARG A 940 -5.045 -8.160 9.612 1.00 0.00 H new ATOM 0 HH12 ARG A 940 -5.901 -8.706 11.058 1.00 0.00 H new ATOM 0 HH21 ARG A 940 -7.682 -11.243 9.381 1.00 0.00 H new ATOM 0 HH22 ARG A 940 -7.387 -10.443 10.928 1.00 0.00 H new ATOM 477 N THR A 941 -5.102 -3.654 6.727 1.00 0.00 N ATOM 478 CA THR A 941 -5.474 -2.548 7.599 1.00 0.00 C ATOM 479 C THR A 941 -6.556 -1.685 6.961 1.00 0.00 C ATOM 480 O THR A 941 -7.350 -1.051 7.657 1.00 0.00 O ATOM 481 CB THR A 941 -4.258 -1.663 7.934 1.00 0.00 C ATOM 482 OG1 THR A 941 -3.821 -0.968 6.762 1.00 0.00 O ATOM 483 CG2 THR A 941 -3.116 -2.500 8.490 1.00 0.00 C ATOM 0 H THR A 941 -4.116 -3.672 6.467 1.00 0.00 H new ATOM 0 HA THR A 941 -5.859 -2.987 8.519 1.00 0.00 H new ATOM 0 HB THR A 941 -4.560 -0.941 8.692 1.00 0.00 H new ATOM 0 HG1 THR A 941 -3.458 -1.610 6.117 1.00 0.00 H new ATOM 0 HG21 THR A 941 -2.269 -1.853 8.719 1.00 0.00 H new ATOM 0 HG22 THR A 941 -3.444 -3.004 9.399 1.00 0.00 H new ATOM 0 HG23 THR A 941 -2.816 -3.243 7.751 1.00 0.00 H new ATOM 491 N HIS A 942 -6.583 -1.664 5.632 1.00 0.00 N ATOM 492 CA HIS A 942 -7.570 -0.878 4.899 1.00 0.00 C ATOM 493 C HIS A 942 -8.792 -1.725 4.556 1.00 0.00 C ATOM 494 O HIS A 942 -8.867 -2.317 3.479 1.00 0.00 O ATOM 495 CB HIS A 942 -6.953 -0.310 3.621 1.00 0.00 C ATOM 496 CG HIS A 942 -5.770 0.575 3.869 1.00 0.00 C ATOM 497 ND1 HIS A 942 -5.750 1.548 4.845 1.00 0.00 N ATOM 498 CD2 HIS A 942 -4.562 0.629 3.261 1.00 0.00 C ATOM 499 CE1 HIS A 942 -4.581 2.163 4.827 1.00 0.00 C ATOM 500 NE2 HIS A 942 -3.841 1.624 3.875 1.00 0.00 N ATOM 0 H HIS A 942 -5.933 -2.182 5.041 1.00 0.00 H new ATOM 0 HA HIS A 942 -7.889 -0.053 5.537 1.00 0.00 H new ATOM 0 HB2 HIS A 942 -6.650 -1.135 2.976 1.00 0.00 H new ATOM 0 HB3 HIS A 942 -7.712 0.255 3.081 1.00 0.00 H new ATOM 0 HD1 HIS A 942 -6.518 1.760 5.482 1.00 0.00 H new ATOM 0 HD2 HIS A 942 -4.227 0.006 2.445 1.00 0.00 H new ATOM 0 HE1 HIS A 942 -4.281 2.969 5.480 1.00 0.00 H new