USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 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 100:sc= 0.378 USER MOD Set 1.2: A 925 CYS SG : rot -51:sc= 0.7 USER MOD Set 1.3: A 938 HIS : no HD1:sc= 0.3 K(o=1.2,f=-3.1) USER MOD Set 1.4: A 942 HIS : no HE2:sc= -0.179 K(o=1.2,f=-0.6) USER MOD Single : A 920 CYS SG : rot 160:sc= 0 USER MOD Single : A 921 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 923 THR OG1 : rot 180:sc= 0 USER MOD Single : A 927 LYS NZ :NH3+ -153:sc= -0.142 (180deg=-0.64) 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= -0.306 K(o=-0.31,f=-1.6!) USER MOD Single : A 937 MET CE :methyl -165:sc= -0.0232 (180deg=-0.309) USER MOD Single : A 939 GLN : amide:sc= -0.0573 K(o=-0.057,f=-1) USER MOD Single : A 941 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 919 9.299 1.983 -4.314 1.00 0.00 N ATOM 125 CA PRO A 919 8.584 1.432 -5.469 1.00 0.00 C ATOM 126 C PRO A 919 7.108 1.186 -5.173 1.00 0.00 C ATOM 127 O PRO A 919 6.240 1.520 -5.980 1.00 0.00 O ATOM 128 CB PRO A 919 9.304 0.108 -5.734 1.00 0.00 C ATOM 129 CG PRO A 919 9.891 -0.274 -4.419 1.00 0.00 C ATOM 130 CD PRO A 919 10.246 1.016 -3.733 1.00 0.00 C ATOM 0 HA PRO A 919 8.594 2.115 -6.318 1.00 0.00 H new ATOM 0 HB2 PRO A 919 8.612 -0.653 -6.095 1.00 0.00 H new ATOM 0 HB3 PRO A 919 10.077 0.223 -6.494 1.00 0.00 H new ATOM 0 HG2 PRO A 919 9.179 -0.848 -3.826 1.00 0.00 H new ATOM 0 HG3 PRO A 919 10.773 -0.900 -4.553 1.00 0.00 H new ATOM 0 HD2 PRO A 919 10.131 0.941 -2.652 1.00 0.00 H new ATOM 0 HD3 PRO A 919 11.280 1.302 -3.925 1.00 0.00 H new ATOM 138 N CYS A 920 6.832 0.601 -4.013 1.00 0.00 N ATOM 139 CA CYS A 920 5.460 0.309 -3.612 1.00 0.00 C ATOM 140 C CYS A 920 5.026 1.216 -2.464 1.00 0.00 C ATOM 141 O CYS A 920 5.085 0.830 -1.297 1.00 0.00 O ATOM 142 CB CYS A 920 5.329 -1.157 -3.197 1.00 0.00 C ATOM 143 SG CYS A 920 5.958 -2.329 -4.421 1.00 0.00 S ATOM 0 H CYS A 920 7.539 0.320 -3.334 1.00 0.00 H new ATOM 0 HA CYS A 920 4.809 0.496 -4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 920 5.863 -1.307 -2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 920 4.279 -1.377 -3.005 1.00 0.00 H new ATOM 0 HG CYS A 920 6.203 -3.468 -3.845 1.00 0.00 H new ATOM 149 N LYS A 921 4.590 2.424 -2.804 1.00 0.00 N ATOM 150 CA LYS A 921 4.145 3.387 -1.804 1.00 0.00 C ATOM 151 C LYS A 921 2.622 3.424 -1.724 1.00 0.00 C ATOM 152 O LYS A 921 1.937 3.475 -2.746 1.00 0.00 O ATOM 153 CB LYS A 921 4.683 4.781 -2.134 1.00 0.00 C ATOM 154 CG LYS A 921 4.126 5.875 -1.239 1.00 0.00 C ATOM 155 CD LYS A 921 2.919 6.550 -1.868 1.00 0.00 C ATOM 156 CE LYS A 921 3.326 7.751 -2.709 1.00 0.00 C ATOM 157 NZ LYS A 921 3.438 8.989 -1.889 1.00 0.00 N ATOM 0 H LYS A 921 4.535 2.760 -3.766 1.00 0.00 H new ATOM 0 HA LYS A 921 4.535 3.074 -0.835 1.00 0.00 H new ATOM 0 HB2 LYS A 921 5.770 4.772 -2.049 1.00 0.00 H new ATOM 0 HB3 LYS A 921 4.447 5.016 -3.172 1.00 0.00 H new ATOM 0 HG2 LYS A 921 3.845 5.450 -0.275 1.00 0.00 H new ATOM 0 HG3 LYS A 921 4.900 6.618 -1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 921 2.384 5.833 -2.491 1.00 0.00 H new ATOM 0 HD3 LYS A 921 2.231 6.869 -1.085 1.00 0.00 H new ATOM 0 HE2 LYS A 921 4.281 7.548 -3.193 1.00 0.00 H new ATOM 0 HE3 LYS A 921 2.593 7.905 -3.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 921 3.717 9.785 -2.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 921 2.520 9.197 -1.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 921 4.155 8.851 -1.149 1.00 0.00 H new ATOM 171 N CYS A 922 2.098 3.400 -0.503 1.00 0.00 N ATOM 172 CA CYS A 922 0.656 3.431 -0.288 1.00 0.00 C ATOM 173 C CYS A 922 0.122 4.857 -0.395 1.00 0.00 C ATOM 174 O CYS A 922 0.617 5.769 0.267 1.00 0.00 O ATOM 175 CB CYS A 922 0.311 2.847 1.083 1.00 0.00 C ATOM 176 SG CYS A 922 -1.418 2.295 1.241 1.00 0.00 S ATOM 0 H CYS A 922 2.651 3.359 0.353 1.00 0.00 H new ATOM 0 HA CYS A 922 0.185 2.825 -1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 922 0.971 2.003 1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 922 0.513 3.597 1.847 1.00 0.00 H new ATOM 0 HG CYS A 922 -1.477 1.005 1.089 1.00 0.00 H new ATOM 181 N THR A 923 -0.893 5.041 -1.233 1.00 0.00 N ATOM 182 CA THR A 923 -1.495 6.354 -1.428 1.00 0.00 C ATOM 183 C THR A 923 -2.698 6.549 -0.512 1.00 0.00 C ATOM 184 O THR A 923 -3.056 7.677 -0.176 1.00 0.00 O ATOM 185 CB THR A 923 -1.938 6.558 -2.889 1.00 0.00 C ATOM 186 OG1 THR A 923 -0.896 6.145 -3.780 1.00 0.00 O ATOM 187 CG2 THR A 923 -2.287 8.015 -3.150 1.00 0.00 C ATOM 0 H THR A 923 -1.316 4.297 -1.788 1.00 0.00 H new ATOM 0 HA THR A 923 -0.731 7.091 -1.182 1.00 0.00 H new ATOM 0 HB THR A 923 -2.826 5.951 -3.064 1.00 0.00 H new ATOM 0 HG1 THR A 923 -1.187 6.276 -4.707 1.00 0.00 H new ATOM 0 HG21 THR A 923 -2.597 8.135 -4.188 1.00 0.00 H new ATOM 0 HG22 THR A 923 -3.101 8.318 -2.491 1.00 0.00 H new ATOM 0 HG23 THR A 923 -1.414 8.638 -2.958 1.00 0.00 H new ATOM 195 N GLU A 924 -3.316 5.443 -0.111 1.00 0.00 N ATOM 196 CA GLU A 924 -4.479 5.494 0.766 1.00 0.00 C ATOM 197 C GLU A 924 -4.155 6.244 2.056 1.00 0.00 C ATOM 198 O GLU A 924 -4.979 7.000 2.571 1.00 0.00 O ATOM 199 CB GLU A 924 -4.962 4.079 1.093 1.00 0.00 C ATOM 200 CG GLU A 924 -5.347 3.269 -0.133 1.00 0.00 C ATOM 201 CD GLU A 924 -6.724 3.625 -0.659 1.00 0.00 C ATOM 202 OE1 GLU A 924 -6.861 4.694 -1.288 1.00 0.00 O ATOM 203 OE2 GLU A 924 -7.665 2.833 -0.440 1.00 0.00 O ATOM 0 H GLU A 924 -3.031 4.501 -0.379 1.00 0.00 H new ATOM 0 HA GLU A 924 -5.272 6.029 0.244 1.00 0.00 H new ATOM 0 HB2 GLU A 924 -4.176 3.552 1.634 1.00 0.00 H new ATOM 0 HB3 GLU A 924 -5.821 4.143 1.761 1.00 0.00 H new ATOM 0 HG2 GLU A 924 -4.609 3.432 -0.918 1.00 0.00 H new ATOM 0 HG3 GLU A 924 -5.320 2.208 0.114 1.00 0.00 H new ATOM 210 N CYS A 925 -2.950 6.027 2.572 1.00 0.00 N ATOM 211 CA CYS A 925 -2.516 6.680 3.801 1.00 0.00 C ATOM 212 C CYS A 925 -1.307 7.575 3.544 1.00 0.00 C ATOM 213 O CYS A 925 -1.121 8.592 4.211 1.00 0.00 O ATOM 214 CB CYS A 925 -2.173 5.635 4.865 1.00 0.00 C ATOM 215 SG CYS A 925 -1.021 4.344 4.294 1.00 0.00 S ATOM 0 H CYS A 925 -2.257 5.404 2.158 1.00 0.00 H new ATOM 0 HA CYS A 925 -3.336 7.301 4.162 1.00 0.00 H new ATOM 0 HB2 CYS A 925 -1.738 6.140 5.728 1.00 0.00 H new ATOM 0 HB3 CYS A 925 -3.094 5.161 5.204 1.00 0.00 H new ATOM 0 HG CYS A 925 -1.455 3.838 3.178 1.00 0.00 H new ATOM 220 N GLY A 926 -0.487 7.188 2.571 1.00 0.00 N ATOM 221 CA GLY A 926 0.693 7.966 2.242 1.00 0.00 C ATOM 222 C GLY A 926 1.979 7.246 2.598 1.00 0.00 C ATOM 223 O GLY A 926 3.026 7.497 2.000 1.00 0.00 O ATOM 0 H GLY A 926 -0.619 6.350 2.005 1.00 0.00 H new ATOM 0 HA2 GLY A 926 0.690 8.192 1.176 1.00 0.00 H new ATOM 0 HA3 GLY A 926 0.655 8.919 2.770 1.00 0.00 H new ATOM 227 N LYS A 927 1.903 6.349 3.575 1.00 0.00 N ATOM 228 CA LYS A 927 3.069 5.591 4.011 1.00 0.00 C ATOM 229 C LYS A 927 3.697 4.839 2.842 1.00 0.00 C ATOM 230 O LYS A 927 3.011 4.126 2.110 1.00 0.00 O ATOM 231 CB LYS A 927 2.678 4.605 5.114 1.00 0.00 C ATOM 232 CG LYS A 927 3.850 3.808 5.660 1.00 0.00 C ATOM 233 CD LYS A 927 4.467 4.483 6.873 1.00 0.00 C ATOM 234 CE LYS A 927 5.621 5.392 6.478 1.00 0.00 C ATOM 235 NZ LYS A 927 6.729 4.634 5.833 1.00 0.00 N ATOM 0 H LYS A 927 1.045 6.129 4.080 1.00 0.00 H new ATOM 0 HA LYS A 927 3.803 6.295 4.404 1.00 0.00 H new ATOM 0 HB2 LYS A 927 2.210 5.154 5.931 1.00 0.00 H new ATOM 0 HB3 LYS A 927 1.930 3.915 4.724 1.00 0.00 H new ATOM 0 HG2 LYS A 927 3.515 2.807 5.931 1.00 0.00 H new ATOM 0 HG3 LYS A 927 4.606 3.692 4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 927 3.706 5.065 7.393 1.00 0.00 H new ATOM 0 HD3 LYS A 927 4.822 3.725 7.571 1.00 0.00 H new ATOM 0 HE2 LYS A 927 5.260 6.160 5.794 1.00 0.00 H new ATOM 0 HE3 LYS A 927 5.999 5.905 7.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 927 7.628 5.133 5.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 927 6.786 3.682 6.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 927 6.548 4.557 4.812 1.00 0.00 H new ATOM 249 N ALA A 928 5.005 5.002 2.673 1.00 0.00 N ATOM 250 CA ALA A 928 5.725 4.336 1.595 1.00 0.00 C ATOM 251 C ALA A 928 6.347 3.030 2.076 1.00 0.00 C ATOM 252 O ALA A 928 6.793 2.926 3.219 1.00 0.00 O ATOM 253 CB ALA A 928 6.796 5.256 1.028 1.00 0.00 C ATOM 0 H ALA A 928 5.588 5.590 3.269 1.00 0.00 H new ATOM 0 HA ALA A 928 5.011 4.099 0.806 1.00 0.00 H new ATOM 0 HB1 ALA A 928 7.326 4.745 0.224 1.00 0.00 H new ATOM 0 HB2 ALA A 928 6.329 6.161 0.638 1.00 0.00 H new ATOM 0 HB3 ALA A 928 7.501 5.522 1.815 1.00 0.00 H new ATOM 259 N PHE A 929 6.374 2.033 1.197 1.00 0.00 N ATOM 260 CA PHE A 929 6.941 0.732 1.532 1.00 0.00 C ATOM 261 C PHE A 929 7.982 0.310 0.501 1.00 0.00 C ATOM 262 O PHE A 929 7.756 0.416 -0.705 1.00 0.00 O ATOM 263 CB PHE A 929 5.835 -0.322 1.619 1.00 0.00 C ATOM 264 CG PHE A 929 4.865 -0.083 2.741 1.00 0.00 C ATOM 265 CD1 PHE A 929 3.858 0.860 2.614 1.00 0.00 C ATOM 266 CD2 PHE A 929 4.960 -0.802 3.921 1.00 0.00 C ATOM 267 CE1 PHE A 929 2.965 1.082 3.645 1.00 0.00 C ATOM 268 CE2 PHE A 929 4.070 -0.585 4.955 1.00 0.00 C ATOM 269 CZ PHE A 929 3.070 0.358 4.817 1.00 0.00 C ATOM 0 H PHE A 929 6.009 2.102 0.247 1.00 0.00 H new ATOM 0 HA PHE A 929 7.431 0.816 2.502 1.00 0.00 H new ATOM 0 HB2 PHE A 929 5.289 -0.343 0.676 1.00 0.00 H new ATOM 0 HB3 PHE A 929 6.290 -1.304 1.746 1.00 0.00 H new ATOM 0 HD1 PHE A 929 3.770 1.428 1.699 1.00 0.00 H new ATOM 0 HD2 PHE A 929 5.739 -1.541 4.034 1.00 0.00 H new ATOM 0 HE1 PHE A 929 2.185 1.821 3.535 1.00 0.00 H new ATOM 0 HE2 PHE A 929 4.156 -1.152 5.870 1.00 0.00 H new ATOM 0 HZ PHE A 929 2.372 0.529 5.623 1.00 0.00 H new ATOM 279 N CYS A 930 9.124 -0.169 0.983 1.00 0.00 N ATOM 280 CA CYS A 930 10.202 -0.606 0.103 1.00 0.00 C ATOM 281 C CYS A 930 10.198 -2.124 -0.048 1.00 0.00 C ATOM 282 O CYS A 930 11.243 -2.739 -0.262 1.00 0.00 O ATOM 283 CB CYS A 930 11.553 -0.139 0.647 1.00 0.00 C ATOM 284 SG CYS A 930 12.797 0.164 -0.630 1.00 0.00 S ATOM 0 H CYS A 930 9.327 -0.264 1.978 1.00 0.00 H new ATOM 0 HA CYS A 930 10.040 -0.161 -0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 930 11.405 0.776 1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 930 11.933 -0.890 1.339 1.00 0.00 H new ATOM 0 HG CYS A 930 13.904 0.557 -0.073 1.00 0.00 H new ATOM 290 N TRP A 931 9.018 -2.721 0.066 1.00 0.00 N ATOM 291 CA TRP A 931 8.879 -4.168 -0.056 1.00 0.00 C ATOM 292 C TRP A 931 7.526 -4.536 -0.655 1.00 0.00 C ATOM 293 O TRP A 931 6.623 -3.703 -0.735 1.00 0.00 O ATOM 294 CB TRP A 931 9.043 -4.834 1.311 1.00 0.00 C ATOM 295 CG TRP A 931 10.473 -4.980 1.733 1.00 0.00 C ATOM 296 CD1 TRP A 931 11.226 -4.063 2.410 1.00 0.00 C ATOM 297 CD2 TRP A 931 11.324 -6.109 1.504 1.00 0.00 C ATOM 298 NE1 TRP A 931 12.492 -4.555 2.616 1.00 0.00 N ATOM 299 CE2 TRP A 931 12.578 -5.808 2.070 1.00 0.00 C ATOM 300 CE3 TRP A 931 11.147 -7.346 0.877 1.00 0.00 C ATOM 301 CZ2 TRP A 931 13.647 -6.698 2.026 1.00 0.00 C ATOM 302 CZ3 TRP A 931 12.210 -8.228 0.834 1.00 0.00 C ATOM 303 CH2 TRP A 931 13.446 -7.902 1.406 1.00 0.00 C ATOM 0 H TRP A 931 8.144 -2.226 0.243 1.00 0.00 H new ATOM 0 HA TRP A 931 9.662 -4.528 -0.724 1.00 0.00 H new ATOM 0 HB2 TRP A 931 8.509 -4.248 2.059 1.00 0.00 H new ATOM 0 HB3 TRP A 931 8.577 -5.819 1.285 1.00 0.00 H new ATOM 0 HD1 TRP A 931 10.877 -3.094 2.735 1.00 0.00 H new ATOM 0 HE1 TRP A 931 13.246 -4.066 3.098 1.00 0.00 H new ATOM 0 HE3 TRP A 931 10.197 -7.607 0.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 931 14.601 -6.448 2.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 931 12.085 -9.186 0.351 1.00 0.00 H new ATOM 0 HH2 TRP A 931 14.256 -8.614 1.357 1.00 0.00 H new ATOM 314 N LYS A 932 7.391 -5.789 -1.077 1.00 0.00 N ATOM 315 CA LYS A 932 6.148 -6.269 -1.668 1.00 0.00 C ATOM 316 C LYS A 932 5.230 -6.857 -0.602 1.00 0.00 C ATOM 317 O LYS A 932 4.137 -6.344 -0.358 1.00 0.00 O ATOM 318 CB LYS A 932 6.442 -7.321 -2.740 1.00 0.00 C ATOM 319 CG LYS A 932 5.200 -7.816 -3.462 1.00 0.00 C ATOM 320 CD LYS A 932 4.806 -6.884 -4.595 1.00 0.00 C ATOM 321 CE LYS A 932 3.891 -5.770 -4.108 1.00 0.00 C ATOM 322 NZ LYS A 932 3.048 -5.225 -5.207 1.00 0.00 N ATOM 0 H LYS A 932 8.129 -6.491 -1.020 1.00 0.00 H new ATOM 0 HA LYS A 932 5.643 -5.420 -2.129 1.00 0.00 H new ATOM 0 HB2 LYS A 932 7.133 -6.900 -3.470 1.00 0.00 H new ATOM 0 HB3 LYS A 932 6.945 -8.169 -2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 932 5.382 -8.815 -3.858 1.00 0.00 H new ATOM 0 HG3 LYS A 932 4.375 -7.899 -2.754 1.00 0.00 H new ATOM 0 HD2 LYS A 932 5.702 -6.452 -5.040 1.00 0.00 H new ATOM 0 HD3 LYS A 932 4.304 -7.453 -5.378 1.00 0.00 H new ATOM 0 HE2 LYS A 932 3.250 -6.149 -3.312 1.00 0.00 H new ATOM 0 HE3 LYS A 932 4.492 -4.968 -3.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 932 2.439 -4.469 -4.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 932 3.659 -4.841 -5.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 932 2.456 -5.985 -5.600 1.00 0.00 H new ATOM 336 N SER A 933 5.680 -7.935 0.032 1.00 0.00 N ATOM 337 CA SER A 933 4.898 -8.594 1.071 1.00 0.00 C ATOM 338 C SER A 933 4.491 -7.601 2.156 1.00 0.00 C ATOM 339 O SER A 933 3.423 -7.725 2.756 1.00 0.00 O ATOM 340 CB SER A 933 5.696 -9.743 1.689 1.00 0.00 C ATOM 341 OG SER A 933 4.946 -10.403 2.693 1.00 0.00 O ATOM 0 H SER A 933 6.583 -8.371 -0.156 1.00 0.00 H new ATOM 0 HA SER A 933 3.995 -8.995 0.612 1.00 0.00 H new ATOM 0 HB2 SER A 933 5.975 -10.455 0.912 1.00 0.00 H new ATOM 0 HB3 SER A 933 6.622 -9.358 2.116 1.00 0.00 H new ATOM 0 HG SER A 933 5.478 -11.134 3.071 1.00 0.00 H new ATOM 347 N GLN A 934 5.350 -6.618 2.402 1.00 0.00 N ATOM 348 CA GLN A 934 5.081 -5.605 3.416 1.00 0.00 C ATOM 349 C GLN A 934 3.821 -4.816 3.075 1.00 0.00 C ATOM 350 O GLN A 934 3.144 -4.292 3.962 1.00 0.00 O ATOM 351 CB GLN A 934 6.272 -4.654 3.546 1.00 0.00 C ATOM 352 CG GLN A 934 7.460 -5.264 4.272 1.00 0.00 C ATOM 353 CD GLN A 934 7.225 -5.402 5.763 1.00 0.00 C ATOM 354 OE1 GLN A 934 6.453 -6.254 6.205 1.00 0.00 O ATOM 355 NE2 GLN A 934 7.890 -4.563 6.548 1.00 0.00 N ATOM 0 H GLN A 934 6.238 -6.501 1.914 1.00 0.00 H new ATOM 0 HA GLN A 934 4.925 -6.112 4.368 1.00 0.00 H new ATOM 0 HB2 GLN A 934 6.587 -4.341 2.551 1.00 0.00 H new ATOM 0 HB3 GLN A 934 5.954 -3.757 4.077 1.00 0.00 H new ATOM 0 HG2 GLN A 934 7.674 -6.246 3.849 1.00 0.00 H new ATOM 0 HG3 GLN A 934 8.341 -4.645 4.103 1.00 0.00 H new ATOM 0 HE21 GLN A 934 8.520 -3.873 6.139 1.00 0.00 H new ATOM 0 HE22 GLN A 934 7.771 -4.609 7.560 1.00 0.00 H new ATOM 364 N LEU A 935 3.511 -4.733 1.786 1.00 0.00 N ATOM 365 CA LEU A 935 2.331 -4.007 1.327 1.00 0.00 C ATOM 366 C LEU A 935 1.128 -4.938 1.215 1.00 0.00 C ATOM 367 O LEU A 935 0.001 -4.551 1.524 1.00 0.00 O ATOM 368 CB LEU A 935 2.608 -3.348 -0.025 1.00 0.00 C ATOM 369 CG LEU A 935 1.524 -2.403 -0.545 1.00 0.00 C ATOM 370 CD1 LEU A 935 1.282 -1.273 0.444 1.00 0.00 C ATOM 371 CD2 LEU A 935 1.910 -1.847 -1.908 1.00 0.00 C ATOM 0 H LEU A 935 4.060 -5.159 1.040 1.00 0.00 H new ATOM 0 HA LEU A 935 2.102 -3.234 2.061 1.00 0.00 H new ATOM 0 HB2 LEU A 935 3.542 -2.791 0.049 1.00 0.00 H new ATOM 0 HB3 LEU A 935 2.763 -4.133 -0.765 1.00 0.00 H new ATOM 0 HG LEU A 935 0.598 -2.968 -0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 935 0.508 -0.611 0.057 1.00 0.00 H new ATOM 0 HD12 LEU A 935 0.961 -1.688 1.399 1.00 0.00 H new ATOM 0 HD13 LEU A 935 2.204 -0.709 0.585 1.00 0.00 H new ATOM 0 HD21 LEU A 935 1.127 -1.177 -2.263 1.00 0.00 H new ATOM 0 HD22 LEU A 935 2.848 -1.298 -1.825 1.00 0.00 H new ATOM 0 HD23 LEU A 935 2.032 -2.668 -2.615 1.00 0.00 H new ATOM 383 N ILE A 936 1.376 -6.167 0.773 1.00 0.00 N ATOM 384 CA ILE A 936 0.314 -7.153 0.624 1.00 0.00 C ATOM 385 C ILE A 936 -0.471 -7.316 1.921 1.00 0.00 C ATOM 386 O ILE A 936 -1.677 -7.563 1.902 1.00 0.00 O ATOM 387 CB ILE A 936 0.874 -8.524 0.201 1.00 0.00 C ATOM 388 CG1 ILE A 936 1.642 -8.401 -1.117 1.00 0.00 C ATOM 389 CG2 ILE A 936 -0.251 -9.539 0.072 1.00 0.00 C ATOM 390 CD1 ILE A 936 2.484 -9.615 -1.441 1.00 0.00 C ATOM 0 H ILE A 936 2.303 -6.503 0.512 1.00 0.00 H new ATOM 0 HA ILE A 936 -0.351 -6.784 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 936 1.563 -8.871 0.970 1.00 0.00 H new ATOM 0 HG12 ILE A 936 0.932 -8.234 -1.927 1.00 0.00 H new ATOM 0 HG13 ILE A 936 2.287 -7.523 -1.072 1.00 0.00 H new ATOM 0 HG21 ILE A 936 0.161 -10.503 -0.228 1.00 0.00 H new ATOM 0 HG22 ILE A 936 -0.758 -9.644 1.031 1.00 0.00 H new ATOM 0 HG23 ILE A 936 -0.963 -9.199 -0.680 1.00 0.00 H new ATOM 0 HD11 ILE A 936 3.000 -9.458 -2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 936 3.217 -9.771 -0.650 1.00 0.00 H new ATOM 0 HD13 ILE A 936 1.842 -10.493 -1.519 1.00 0.00 H new ATOM 402 N MET A 937 0.220 -7.173 3.047 1.00 0.00 N ATOM 403 CA MET A 937 -0.413 -7.301 4.354 1.00 0.00 C ATOM 404 C MET A 937 -0.933 -5.952 4.841 1.00 0.00 C ATOM 405 O MET A 937 -1.877 -5.887 5.629 1.00 0.00 O ATOM 406 CB MET A 937 0.575 -7.877 5.370 1.00 0.00 C ATOM 407 CG MET A 937 1.730 -6.943 5.690 1.00 0.00 C ATOM 408 SD MET A 937 2.962 -7.704 6.764 1.00 0.00 S ATOM 409 CE MET A 937 2.012 -7.926 8.266 1.00 0.00 C ATOM 0 H MET A 937 1.219 -6.968 3.080 1.00 0.00 H new ATOM 0 HA MET A 937 -1.258 -7.982 4.255 1.00 0.00 H new ATOM 0 HB2 MET A 937 0.041 -8.111 6.291 1.00 0.00 H new ATOM 0 HB3 MET A 937 0.973 -8.816 4.985 1.00 0.00 H new ATOM 0 HG2 MET A 937 2.207 -6.630 4.761 1.00 0.00 H new ATOM 0 HG3 MET A 937 1.343 -6.043 6.168 1.00 0.00 H new ATOM 0 HE1 MET A 937 2.687 -8.133 9.096 1.00 0.00 H new ATOM 0 HE2 MET A 937 1.446 -7.018 8.476 1.00 0.00 H new ATOM 0 HE3 MET A 937 1.324 -8.762 8.141 1.00 0.00 H new ATOM 419 N HIS A 938 -0.311 -4.878 4.367 1.00 0.00 N ATOM 420 CA HIS A 938 -0.711 -3.530 4.754 1.00 0.00 C ATOM 421 C HIS A 938 -2.116 -3.214 4.250 1.00 0.00 C ATOM 422 O HIS A 938 -2.830 -2.404 4.841 1.00 0.00 O ATOM 423 CB HIS A 938 0.282 -2.503 4.208 1.00 0.00 C ATOM 424 CG HIS A 938 -0.142 -1.084 4.429 1.00 0.00 C ATOM 425 ND1 HIS A 938 -0.100 -0.469 5.663 1.00 0.00 N ATOM 426 CD2 HIS A 938 -0.615 -0.156 3.564 1.00 0.00 C ATOM 427 CE1 HIS A 938 -0.532 0.774 5.548 1.00 0.00 C ATOM 428 NE2 HIS A 938 -0.851 0.989 4.284 1.00 0.00 N ATOM 0 H HIS A 938 0.472 -4.915 3.714 1.00 0.00 H new ATOM 0 HA HIS A 938 -0.714 -3.478 5.843 1.00 0.00 H new ATOM 0 HB2 HIS A 938 1.252 -2.661 4.679 1.00 0.00 H new ATOM 0 HB3 HIS A 938 0.416 -2.671 3.139 1.00 0.00 H new ATOM 0 HD2 HIS A 938 -0.777 -0.291 2.505 1.00 0.00 H new ATOM 0 HE1 HIS A 938 -0.611 1.492 6.351 1.00 0.00 H new ATOM 0 HE2 HIS A 938 -1.214 1.864 3.905 1.00 0.00 H new ATOM 436 N GLN A 939 -2.505 -3.858 3.154 1.00 0.00 N ATOM 437 CA GLN A 939 -3.824 -3.645 2.571 1.00 0.00 C ATOM 438 C GLN A 939 -4.904 -4.328 3.402 1.00 0.00 C ATOM 439 O GLN A 939 -6.062 -3.909 3.397 1.00 0.00 O ATOM 440 CB GLN A 939 -3.860 -4.170 1.134 1.00 0.00 C ATOM 441 CG GLN A 939 -3.014 -3.357 0.168 1.00 0.00 C ATOM 442 CD GLN A 939 -3.545 -3.401 -1.252 1.00 0.00 C ATOM 443 OE1 GLN A 939 -4.357 -4.260 -1.597 1.00 0.00 O ATOM 444 NE2 GLN A 939 -3.088 -2.473 -2.084 1.00 0.00 N ATOM 0 H GLN A 939 -1.926 -4.531 2.652 1.00 0.00 H new ATOM 0 HA GLN A 939 -4.022 -2.573 2.564 1.00 0.00 H new ATOM 0 HB2 GLN A 939 -3.515 -5.204 1.125 1.00 0.00 H new ATOM 0 HB3 GLN A 939 -4.892 -4.176 0.784 1.00 0.00 H new ATOM 0 HG2 GLN A 939 -2.977 -2.321 0.506 1.00 0.00 H new ATOM 0 HG3 GLN A 939 -1.991 -3.733 0.181 1.00 0.00 H new ATOM 0 HE21 GLN A 939 -2.415 -1.780 -1.755 1.00 0.00 H new ATOM 0 HE22 GLN A 939 -3.409 -2.453 -3.052 1.00 0.00 H new ATOM 453 N ARG A 940 -4.518 -5.381 4.114 1.00 0.00 N ATOM 454 CA ARG A 940 -5.455 -6.124 4.949 1.00 0.00 C ATOM 455 C ARG A 940 -6.206 -5.186 5.890 1.00 0.00 C ATOM 456 O ARG A 940 -7.435 -5.215 5.963 1.00 0.00 O ATOM 457 CB ARG A 940 -4.715 -7.190 5.759 1.00 0.00 C ATOM 458 CG ARG A 940 -5.638 -8.182 6.447 1.00 0.00 C ATOM 459 CD ARG A 940 -4.973 -9.539 6.614 1.00 0.00 C ATOM 460 NE ARG A 940 -5.490 -10.264 7.772 1.00 0.00 N ATOM 461 CZ ARG A 940 -5.377 -11.578 7.926 1.00 0.00 C ATOM 462 NH1 ARG A 940 -4.768 -12.308 7.002 1.00 0.00 N ATOM 463 NH2 ARG A 940 -5.873 -12.165 9.008 1.00 0.00 N ATOM 0 H ARG A 940 -3.563 -5.739 4.130 1.00 0.00 H new ATOM 0 HA ARG A 940 -6.178 -6.611 4.295 1.00 0.00 H new ATOM 0 HB2 ARG A 940 -4.040 -7.733 5.098 1.00 0.00 H new ATOM 0 HB3 ARG A 940 -4.098 -6.699 6.511 1.00 0.00 H new ATOM 0 HG2 ARG A 940 -5.927 -7.795 7.424 1.00 0.00 H new ATOM 0 HG3 ARG A 940 -6.553 -8.293 5.865 1.00 0.00 H new ATOM 0 HD2 ARG A 940 -5.131 -10.133 5.714 1.00 0.00 H new ATOM 0 HD3 ARG A 940 -3.897 -9.404 6.722 1.00 0.00 H new ATOM 0 HE ARG A 940 -5.964 -9.732 8.502 1.00 0.00 H new ATOM 0 HH11 ARG A 940 -4.384 -11.860 6.170 1.00 0.00 H new ATOM 0 HH12 ARG A 940 -4.683 -13.317 7.124 1.00 0.00 H new ATOM 0 HH21 ARG A 940 -6.341 -11.607 9.722 1.00 0.00 H new ATOM 0 HH22 ARG A 940 -5.786 -13.174 9.126 1.00 0.00 H new ATOM 477 N THR A 941 -5.459 -4.354 6.609 1.00 0.00 N ATOM 478 CA THR A 941 -6.053 -3.409 7.545 1.00 0.00 C ATOM 479 C THR A 941 -6.873 -2.351 6.814 1.00 0.00 C ATOM 480 O THR A 941 -7.822 -1.795 7.367 1.00 0.00 O ATOM 481 CB THR A 941 -4.977 -2.709 8.397 1.00 0.00 C ATOM 482 OG1 THR A 941 -5.580 -1.706 9.221 1.00 0.00 O ATOM 483 CG2 THR A 941 -3.915 -2.075 7.511 1.00 0.00 C ATOM 0 H THR A 941 -4.441 -4.316 6.560 1.00 0.00 H new ATOM 0 HA THR A 941 -6.708 -3.984 8.200 1.00 0.00 H new ATOM 0 HB THR A 941 -4.501 -3.458 9.029 1.00 0.00 H new ATOM 0 HG1 THR A 941 -4.889 -1.267 9.760 1.00 0.00 H new ATOM 0 HG21 THR A 941 -3.166 -1.587 8.134 1.00 0.00 H new ATOM 0 HG22 THR A 941 -3.438 -2.846 6.907 1.00 0.00 H new ATOM 0 HG23 THR A 941 -4.380 -1.337 6.857 1.00 0.00 H new ATOM 491 N HIS A 942 -6.501 -2.078 5.568 1.00 0.00 N ATOM 492 CA HIS A 942 -7.203 -1.087 4.760 1.00 0.00 C ATOM 493 C HIS A 942 -8.535 -1.639 4.261 1.00 0.00 C ATOM 494 O HIS A 942 -8.642 -2.098 3.124 1.00 0.00 O ATOM 495 CB HIS A 942 -6.338 -0.660 3.573 1.00 0.00 C ATOM 496 CG HIS A 942 -5.424 0.485 3.880 1.00 0.00 C ATOM 497 ND1 HIS A 942 -5.817 1.588 4.608 1.00 0.00 N ATOM 498 CD2 HIS A 942 -4.126 0.694 3.555 1.00 0.00 C ATOM 499 CE1 HIS A 942 -4.802 2.427 4.716 1.00 0.00 C ATOM 500 NE2 HIS A 942 -3.764 1.908 4.086 1.00 0.00 N ATOM 0 H HIS A 942 -5.717 -2.529 5.096 1.00 0.00 H new ATOM 0 HA HIS A 942 -7.401 -0.217 5.387 1.00 0.00 H new ATOM 0 HB2 HIS A 942 -5.742 -1.511 3.243 1.00 0.00 H new ATOM 0 HB3 HIS A 942 -6.987 -0.384 2.742 1.00 0.00 H new ATOM 0 HD1 HIS A 942 -6.747 1.734 5.002 1.00 0.00 H new ATOM 0 HD2 HIS A 942 -3.493 0.030 2.985 1.00 0.00 H new ATOM 0 HE1 HIS A 942 -4.819 3.376 5.232 1.00 0.00 H new