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 90:sc= 0.0134 USER MOD Set 1.2: A 925 CYS SG : rot -44:sc= 0.536 USER MOD Set 1.3: A 938 HIS : no HD1:sc= 0.531 K(o=0.98,f=-4!) USER MOD Set 1.4: A 942 HIS : no HE2:sc= -0.1 K(o=0.98,f=-2.1) USER MOD Single : A 920 CYS SG : rot 180: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+ -172:sc= 0 (180deg=-0.0379) 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= -0.237 X(o=-0.24,f=-0.096) USER MOD Single : A 937 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 939 GLN : amide:sc= -0.115 K(o=-0.11,f=-0.98) USER MOD Single : A 941 THR OG1 : rot -57:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 919 10.004 1.835 -3.909 1.00 0.00 N ATOM 125 CA PRO A 919 9.349 1.382 -5.140 1.00 0.00 C ATOM 126 C PRO A 919 7.830 1.359 -5.014 1.00 0.00 C ATOM 127 O PRO A 919 7.118 1.851 -5.890 1.00 0.00 O ATOM 128 CB PRO A 919 9.892 -0.037 -5.329 1.00 0.00 C ATOM 129 CG PRO A 919 10.264 -0.486 -3.958 1.00 0.00 C ATOM 130 CD PRO A 919 10.726 0.746 -3.230 1.00 0.00 C ATOM 0 HA PRO A 919 9.554 2.047 -5.979 1.00 0.00 H new ATOM 0 HB2 PRO A 919 9.141 -0.693 -5.770 1.00 0.00 H new ATOM 0 HB3 PRO A 919 10.754 -0.045 -5.996 1.00 0.00 H new ATOM 0 HG2 PRO A 919 9.413 -0.942 -3.452 1.00 0.00 H new ATOM 0 HG3 PRO A 919 11.053 -1.237 -3.994 1.00 0.00 H new ATOM 0 HD2 PRO A 919 10.480 0.701 -2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 919 11.806 0.874 -3.302 1.00 0.00 H new ATOM 138 N CYS A 920 7.340 0.786 -3.920 1.00 0.00 N ATOM 139 CA CYS A 920 5.904 0.699 -3.680 1.00 0.00 C ATOM 140 C CYS A 920 5.473 1.684 -2.598 1.00 0.00 C ATOM 141 O CYS A 920 6.031 1.701 -1.500 1.00 0.00 O ATOM 142 CB CYS A 920 5.520 -0.724 -3.273 1.00 0.00 C ATOM 143 SG CYS A 920 5.318 -1.860 -4.665 1.00 0.00 S ATOM 0 H CYS A 920 7.916 0.375 -3.185 1.00 0.00 H new ATOM 0 HA CYS A 920 5.389 0.956 -4.606 1.00 0.00 H new ATOM 0 HB2 CYS A 920 6.285 -1.118 -2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 920 4.589 -0.690 -2.707 1.00 0.00 H new ATOM 0 HG CYS A 920 4.996 -3.038 -4.220 1.00 0.00 H new ATOM 149 N LYS A 921 4.478 2.505 -2.915 1.00 0.00 N ATOM 150 CA LYS A 921 3.971 3.494 -1.971 1.00 0.00 C ATOM 151 C LYS A 921 2.450 3.431 -1.881 1.00 0.00 C ATOM 152 O LYS A 921 1.752 3.558 -2.887 1.00 0.00 O ATOM 153 CB LYS A 921 4.409 4.900 -2.389 1.00 0.00 C ATOM 154 CG LYS A 921 4.192 5.950 -1.314 1.00 0.00 C ATOM 155 CD LYS A 921 4.076 7.343 -1.910 1.00 0.00 C ATOM 156 CE LYS A 921 5.411 7.831 -2.450 1.00 0.00 C ATOM 157 NZ LYS A 921 5.252 9.022 -3.330 1.00 0.00 N ATOM 0 H LYS A 921 4.006 2.505 -3.819 1.00 0.00 H new ATOM 0 HA LYS A 921 4.386 3.267 -0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 921 5.466 4.878 -2.655 1.00 0.00 H new ATOM 0 HB3 LYS A 921 3.861 5.191 -3.285 1.00 0.00 H new ATOM 0 HG2 LYS A 921 3.287 5.717 -0.754 1.00 0.00 H new ATOM 0 HG3 LYS A 921 5.021 5.924 -0.606 1.00 0.00 H new ATOM 0 HD2 LYS A 921 3.338 7.336 -2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 921 3.714 8.036 -1.150 1.00 0.00 H new ATOM 0 HE2 LYS A 921 6.070 8.080 -1.618 1.00 0.00 H new ATOM 0 HE3 LYS A 921 5.892 7.028 -3.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 921 6.185 9.324 -3.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 921 4.644 8.778 -4.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 921 4.816 9.797 -2.790 1.00 0.00 H new ATOM 171 N CYS A 922 1.942 3.234 -0.669 1.00 0.00 N ATOM 172 CA CYS A 922 0.503 3.154 -0.446 1.00 0.00 C ATOM 173 C CYS A 922 -0.175 4.478 -0.790 1.00 0.00 C ATOM 174 O CYS A 922 0.424 5.546 -0.664 1.00 0.00 O ATOM 175 CB CYS A 922 0.211 2.781 1.008 1.00 0.00 C ATOM 176 SG CYS A 922 -1.520 2.307 1.321 1.00 0.00 S ATOM 0 H CYS A 922 2.506 3.127 0.174 1.00 0.00 H new ATOM 0 HA CYS A 922 0.101 2.380 -1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 922 0.861 1.955 1.297 1.00 0.00 H new ATOM 0 HB3 CYS A 922 0.466 3.626 1.647 1.00 0.00 H new ATOM 0 HG CYS A 922 -1.657 1.026 1.149 1.00 0.00 H new ATOM 181 N THR A 923 -1.429 4.399 -1.224 1.00 0.00 N ATOM 182 CA THR A 923 -2.188 5.589 -1.587 1.00 0.00 C ATOM 183 C THR A 923 -3.301 5.858 -0.581 1.00 0.00 C ATOM 184 O THR A 923 -3.742 6.996 -0.420 1.00 0.00 O ATOM 185 CB THR A 923 -2.803 5.456 -2.993 1.00 0.00 C ATOM 186 OG1 THR A 923 -3.811 4.439 -2.993 1.00 0.00 O ATOM 187 CG2 THR A 923 -1.734 5.118 -4.021 1.00 0.00 C ATOM 0 H THR A 923 -1.940 3.523 -1.333 1.00 0.00 H new ATOM 0 HA THR A 923 -1.488 6.424 -1.583 1.00 0.00 H new ATOM 0 HB THR A 923 -3.253 6.412 -3.261 1.00 0.00 H new ATOM 0 HG1 THR A 923 -4.198 4.362 -3.890 1.00 0.00 H new ATOM 0 HG21 THR A 923 -2.192 5.029 -5.006 1.00 0.00 H new ATOM 0 HG22 THR A 923 -0.984 5.909 -4.039 1.00 0.00 H new ATOM 0 HG23 THR A 923 -1.259 4.174 -3.755 1.00 0.00 H new ATOM 195 N GLU A 924 -3.751 4.805 0.093 1.00 0.00 N ATOM 196 CA GLU A 924 -4.814 4.929 1.084 1.00 0.00 C ATOM 197 C GLU A 924 -4.399 5.870 2.211 1.00 0.00 C ATOM 198 O GLU A 924 -5.163 6.746 2.617 1.00 0.00 O ATOM 199 CB GLU A 924 -5.171 3.556 1.656 1.00 0.00 C ATOM 200 CG GLU A 924 -6.106 2.751 0.769 1.00 0.00 C ATOM 201 CD GLU A 924 -7.475 3.390 0.632 1.00 0.00 C ATOM 202 OE1 GLU A 924 -8.208 3.442 1.641 1.00 0.00 O ATOM 203 OE2 GLU A 924 -7.812 3.838 -0.484 1.00 0.00 O ATOM 0 H GLU A 924 -3.396 3.856 -0.029 1.00 0.00 H new ATOM 0 HA GLU A 924 -5.691 5.347 0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 924 -4.254 2.988 1.813 1.00 0.00 H new ATOM 0 HB3 GLU A 924 -5.635 3.689 2.633 1.00 0.00 H new ATOM 0 HG2 GLU A 924 -5.659 2.643 -0.219 1.00 0.00 H new ATOM 0 HG3 GLU A 924 -6.217 1.748 1.181 1.00 0.00 H new ATOM 210 N CYS A 925 -3.183 5.682 2.714 1.00 0.00 N ATOM 211 CA CYS A 925 -2.665 6.511 3.795 1.00 0.00 C ATOM 212 C CYS A 925 -1.475 7.340 3.322 1.00 0.00 C ATOM 213 O CYS A 925 -1.249 8.451 3.800 1.00 0.00 O ATOM 214 CB CYS A 925 -2.254 5.639 4.983 1.00 0.00 C ATOM 215 SG CYS A 925 -1.066 4.324 4.563 1.00 0.00 S ATOM 0 H CYS A 925 -2.538 4.962 2.389 1.00 0.00 H new ATOM 0 HA CYS A 925 -3.457 7.191 4.109 1.00 0.00 H new ATOM 0 HB2 CYS A 925 -1.818 6.275 5.754 1.00 0.00 H new ATOM 0 HB3 CYS A 925 -3.147 5.184 5.412 1.00 0.00 H new ATOM 0 HG CYS A 925 -1.431 3.747 3.457 1.00 0.00 H new ATOM 220 N GLY A 926 -0.716 6.791 2.378 1.00 0.00 N ATOM 221 CA GLY A 926 0.442 7.493 1.856 1.00 0.00 C ATOM 222 C GLY A 926 1.737 7.029 2.492 1.00 0.00 C ATOM 223 O GLY A 926 2.712 7.778 2.552 1.00 0.00 O ATOM 0 H GLY A 926 -0.882 5.873 1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 926 0.497 7.345 0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 926 0.321 8.563 2.025 1.00 0.00 H new ATOM 227 N LYS A 927 1.749 5.789 2.971 1.00 0.00 N ATOM 228 CA LYS A 927 2.933 5.225 3.607 1.00 0.00 C ATOM 229 C LYS A 927 3.829 4.542 2.578 1.00 0.00 C ATOM 230 O LYS A 927 3.344 3.923 1.632 1.00 0.00 O ATOM 231 CB LYS A 927 2.527 4.223 4.690 1.00 0.00 C ATOM 232 CG LYS A 927 3.650 3.881 5.654 1.00 0.00 C ATOM 233 CD LYS A 927 3.716 4.869 6.807 1.00 0.00 C ATOM 234 CE LYS A 927 5.081 4.853 7.477 1.00 0.00 C ATOM 235 NZ LYS A 927 5.422 3.504 8.009 1.00 0.00 N ATOM 0 H LYS A 927 0.951 5.155 2.930 1.00 0.00 H new ATOM 0 HA LYS A 927 3.492 6.040 4.066 1.00 0.00 H new ATOM 0 HB2 LYS A 927 1.687 4.630 5.253 1.00 0.00 H new ATOM 0 HB3 LYS A 927 2.177 3.307 4.213 1.00 0.00 H new ATOM 0 HG2 LYS A 927 3.501 2.874 6.044 1.00 0.00 H new ATOM 0 HG3 LYS A 927 4.601 3.879 5.121 1.00 0.00 H new ATOM 0 HD2 LYS A 927 3.501 5.873 6.440 1.00 0.00 H new ATOM 0 HD3 LYS A 927 2.947 4.626 7.540 1.00 0.00 H new ATOM 0 HE2 LYS A 927 5.841 5.163 6.760 1.00 0.00 H new ATOM 0 HE3 LYS A 927 5.095 5.578 8.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 927 6.293 3.564 8.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 927 4.644 3.160 8.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 927 5.567 2.845 7.217 1.00 0.00 H new ATOM 249 N ALA A 928 5.139 4.658 2.772 1.00 0.00 N ATOM 250 CA ALA A 928 6.102 4.048 1.863 1.00 0.00 C ATOM 251 C ALA A 928 6.536 2.675 2.364 1.00 0.00 C ATOM 252 O ALA A 928 6.766 2.482 3.558 1.00 0.00 O ATOM 253 CB ALA A 928 7.311 4.955 1.690 1.00 0.00 C ATOM 0 H ALA A 928 5.557 5.168 3.550 1.00 0.00 H new ATOM 0 HA ALA A 928 5.618 3.916 0.895 1.00 0.00 H new ATOM 0 HB1 ALA A 928 8.022 4.487 1.009 1.00 0.00 H new ATOM 0 HB2 ALA A 928 6.991 5.913 1.280 1.00 0.00 H new ATOM 0 HB3 ALA A 928 7.787 5.115 2.657 1.00 0.00 H new ATOM 259 N PHE A 929 6.645 1.722 1.443 1.00 0.00 N ATOM 260 CA PHE A 929 7.050 0.366 1.792 1.00 0.00 C ATOM 261 C PHE A 929 8.084 -0.164 0.803 1.00 0.00 C ATOM 262 O PHE A 929 7.799 -0.322 -0.385 1.00 0.00 O ATOM 263 CB PHE A 929 5.833 -0.561 1.820 1.00 0.00 C ATOM 264 CG PHE A 929 4.970 -0.380 3.036 1.00 0.00 C ATOM 265 CD1 PHE A 929 5.315 -0.970 4.241 1.00 0.00 C ATOM 266 CD2 PHE A 929 3.813 0.380 2.973 1.00 0.00 C ATOM 267 CE1 PHE A 929 4.523 -0.805 5.362 1.00 0.00 C ATOM 268 CE2 PHE A 929 3.018 0.549 4.091 1.00 0.00 C ATOM 269 CZ PHE A 929 3.372 -0.045 5.286 1.00 0.00 C ATOM 0 H PHE A 929 6.458 1.864 0.450 1.00 0.00 H new ATOM 0 HA PHE A 929 7.501 0.392 2.784 1.00 0.00 H new ATOM 0 HB2 PHE A 929 5.232 -0.385 0.928 1.00 0.00 H new ATOM 0 HB3 PHE A 929 6.173 -1.596 1.776 1.00 0.00 H new ATOM 0 HD1 PHE A 929 6.213 -1.566 4.305 1.00 0.00 H new ATOM 0 HD2 PHE A 929 3.529 0.845 2.040 1.00 0.00 H new ATOM 0 HE1 PHE A 929 4.804 -1.270 6.296 1.00 0.00 H new ATOM 0 HE2 PHE A 929 2.120 1.146 4.030 1.00 0.00 H new ATOM 0 HZ PHE A 929 2.750 0.084 6.160 1.00 0.00 H new ATOM 279 N CYS A 930 9.285 -0.436 1.301 1.00 0.00 N ATOM 280 CA CYS A 930 10.363 -0.947 0.462 1.00 0.00 C ATOM 281 C CYS A 930 10.086 -2.385 0.036 1.00 0.00 C ATOM 282 O CYS A 930 10.546 -2.832 -1.015 1.00 0.00 O ATOM 283 CB CYS A 930 11.697 -0.872 1.207 1.00 0.00 C ATOM 284 SG CYS A 930 13.139 -1.227 0.176 1.00 0.00 S ATOM 0 H CYS A 930 9.537 -0.311 2.282 1.00 0.00 H new ATOM 0 HA CYS A 930 10.419 -0.326 -0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 930 11.806 0.124 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 930 11.676 -1.576 2.039 1.00 0.00 H new ATOM 0 HG CYS A 930 14.219 -1.137 0.894 1.00 0.00 H new ATOM 290 N TRP A 931 9.333 -3.106 0.860 1.00 0.00 N ATOM 291 CA TRP A 931 8.996 -4.494 0.569 1.00 0.00 C ATOM 292 C TRP A 931 7.606 -4.599 -0.050 1.00 0.00 C ATOM 293 O TRP A 931 6.602 -4.314 0.603 1.00 0.00 O ATOM 294 CB TRP A 931 9.064 -5.335 1.845 1.00 0.00 C ATOM 295 CG TRP A 931 10.452 -5.472 2.393 1.00 0.00 C ATOM 296 CD1 TRP A 931 11.107 -4.583 3.197 1.00 0.00 C ATOM 297 CD2 TRP A 931 11.357 -6.560 2.175 1.00 0.00 C ATOM 298 NE1 TRP A 931 12.364 -5.053 3.492 1.00 0.00 N ATOM 299 CE2 TRP A 931 12.541 -6.265 2.878 1.00 0.00 C ATOM 300 CE3 TRP A 931 11.281 -7.756 1.456 1.00 0.00 C ATOM 301 CZ2 TRP A 931 13.638 -7.122 2.880 1.00 0.00 C ATOM 302 CZ3 TRP A 931 12.370 -8.605 1.459 1.00 0.00 C ATOM 303 CH2 TRP A 931 13.536 -8.286 2.167 1.00 0.00 C ATOM 0 H TRP A 931 8.945 -2.752 1.734 1.00 0.00 H new ATOM 0 HA TRP A 931 9.722 -4.875 -0.149 1.00 0.00 H new ATOM 0 HB2 TRP A 931 8.425 -4.884 2.604 1.00 0.00 H new ATOM 0 HB3 TRP A 931 8.663 -6.327 1.639 1.00 0.00 H new ATOM 0 HD1 TRP A 931 10.697 -3.648 3.549 1.00 0.00 H new ATOM 0 HE1 TRP A 931 13.053 -4.577 4.074 1.00 0.00 H new ATOM 0 HE3 TRP A 931 10.386 -8.012 0.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 931 14.538 -6.877 3.425 1.00 0.00 H new ATOM 0 HZ3 TRP A 931 12.322 -9.531 0.906 1.00 0.00 H new ATOM 0 HH2 TRP A 931 14.370 -8.972 2.150 1.00 0.00 H new ATOM 314 N LYS A 932 7.555 -5.010 -1.313 1.00 0.00 N ATOM 315 CA LYS A 932 6.288 -5.154 -2.020 1.00 0.00 C ATOM 316 C LYS A 932 5.364 -6.122 -1.288 1.00 0.00 C ATOM 317 O LYS A 932 4.142 -5.979 -1.330 1.00 0.00 O ATOM 318 CB LYS A 932 6.531 -5.646 -3.448 1.00 0.00 C ATOM 319 CG LYS A 932 7.306 -6.951 -3.519 1.00 0.00 C ATOM 320 CD LYS A 932 6.374 -8.150 -3.567 1.00 0.00 C ATOM 321 CE LYS A 932 6.023 -8.526 -4.999 1.00 0.00 C ATOM 322 NZ LYS A 932 4.841 -9.430 -5.061 1.00 0.00 N ATOM 0 H LYS A 932 8.377 -5.249 -1.868 1.00 0.00 H new ATOM 0 HA LYS A 932 5.807 -4.177 -2.056 1.00 0.00 H new ATOM 0 HB2 LYS A 932 5.571 -5.776 -3.947 1.00 0.00 H new ATOM 0 HB3 LYS A 932 7.075 -4.880 -4.000 1.00 0.00 H new ATOM 0 HG2 LYS A 932 7.944 -6.949 -4.403 1.00 0.00 H new ATOM 0 HG3 LYS A 932 7.962 -7.033 -2.653 1.00 0.00 H new ATOM 0 HD2 LYS A 932 6.846 -8.999 -3.072 1.00 0.00 H new ATOM 0 HD3 LYS A 932 5.462 -7.925 -3.015 1.00 0.00 H new ATOM 0 HE2 LYS A 932 5.819 -7.622 -5.572 1.00 0.00 H new ATOM 0 HE3 LYS A 932 6.878 -9.014 -5.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 932 4.634 -9.663 -6.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 932 5.044 -10.304 -4.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 932 4.018 -8.955 -4.638 1.00 0.00 H new ATOM 336 N SER A 933 5.955 -7.105 -0.617 1.00 0.00 N ATOM 337 CA SER A 933 5.183 -8.097 0.123 1.00 0.00 C ATOM 338 C SER A 933 4.500 -7.464 1.331 1.00 0.00 C ATOM 339 O SER A 933 3.342 -7.759 1.626 1.00 0.00 O ATOM 340 CB SER A 933 6.089 -9.243 0.577 1.00 0.00 C ATOM 341 OG SER A 933 5.424 -10.082 1.505 1.00 0.00 O ATOM 0 H SER A 933 6.965 -7.236 -0.570 1.00 0.00 H new ATOM 0 HA SER A 933 4.414 -8.492 -0.541 1.00 0.00 H new ATOM 0 HB2 SER A 933 6.402 -9.828 -0.288 1.00 0.00 H new ATOM 0 HB3 SER A 933 6.993 -8.838 1.031 1.00 0.00 H new ATOM 0 HG SER A 933 6.024 -10.807 1.778 1.00 0.00 H new ATOM 347 N GLN A 934 5.226 -6.593 2.024 1.00 0.00 N ATOM 348 CA GLN A 934 4.690 -5.919 3.201 1.00 0.00 C ATOM 349 C GLN A 934 3.418 -5.152 2.857 1.00 0.00 C ATOM 350 O GLN A 934 2.513 -5.026 3.683 1.00 0.00 O ATOM 351 CB GLN A 934 5.732 -4.965 3.787 1.00 0.00 C ATOM 352 CG GLN A 934 6.860 -5.672 4.522 1.00 0.00 C ATOM 353 CD GLN A 934 6.402 -6.309 5.819 1.00 0.00 C ATOM 354 OE1 GLN A 934 6.600 -7.503 6.042 1.00 0.00 O ATOM 355 NE2 GLN A 934 5.784 -5.512 6.684 1.00 0.00 N ATOM 0 H GLN A 934 6.186 -6.338 1.791 1.00 0.00 H new ATOM 0 HA GLN A 934 4.445 -6.679 3.943 1.00 0.00 H new ATOM 0 HB2 GLN A 934 6.155 -4.364 2.982 1.00 0.00 H new ATOM 0 HB3 GLN A 934 5.238 -4.277 4.473 1.00 0.00 H new ATOM 0 HG2 GLN A 934 7.285 -6.439 3.875 1.00 0.00 H new ATOM 0 HG3 GLN A 934 7.655 -4.957 4.734 1.00 0.00 H new ATOM 0 HE21 GLN A 934 5.641 -4.528 6.458 1.00 0.00 H new ATOM 0 HE22 GLN A 934 5.453 -5.884 7.574 1.00 0.00 H new ATOM 364 N LEU A 935 3.355 -4.640 1.633 1.00 0.00 N ATOM 365 CA LEU A 935 2.193 -3.884 1.178 1.00 0.00 C ATOM 366 C LEU A 935 0.972 -4.789 1.045 1.00 0.00 C ATOM 367 O LEU A 935 -0.150 -4.382 1.347 1.00 0.00 O ATOM 368 CB LEU A 935 2.490 -3.209 -0.162 1.00 0.00 C ATOM 369 CG LEU A 935 1.486 -2.150 -0.618 1.00 0.00 C ATOM 370 CD1 LEU A 935 1.536 -0.937 0.298 1.00 0.00 C ATOM 371 CD2 LEU A 935 1.757 -1.744 -2.060 1.00 0.00 C ATOM 0 H LEU A 935 4.095 -4.734 0.937 1.00 0.00 H new ATOM 0 HA LEU A 935 1.976 -3.118 1.923 1.00 0.00 H new ATOM 0 HB2 LEU A 935 3.475 -2.745 -0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 935 2.547 -3.981 -0.930 1.00 0.00 H new ATOM 0 HG LEU A 935 0.485 -2.579 -0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 935 0.815 -0.194 -0.042 1.00 0.00 H new ATOM 0 HD12 LEU A 935 1.292 -1.240 1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 935 2.537 -0.507 0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 935 1.033 -0.990 -2.368 1.00 0.00 H new ATOM 0 HD22 LEU A 935 2.764 -1.334 -2.140 1.00 0.00 H new ATOM 0 HD23 LEU A 935 1.668 -2.617 -2.707 1.00 0.00 H new ATOM 383 N ILE A 936 1.200 -6.018 0.594 1.00 0.00 N ATOM 384 CA ILE A 936 0.119 -6.981 0.424 1.00 0.00 C ATOM 385 C ILE A 936 -0.661 -7.165 1.721 1.00 0.00 C ATOM 386 O ILE A 936 -1.878 -7.349 1.704 1.00 0.00 O ATOM 387 CB ILE A 936 0.653 -8.349 -0.040 1.00 0.00 C ATOM 388 CG1 ILE A 936 1.422 -8.203 -1.354 1.00 0.00 C ATOM 389 CG2 ILE A 936 -0.492 -9.339 -0.197 1.00 0.00 C ATOM 390 CD1 ILE A 936 2.206 -9.438 -1.736 1.00 0.00 C ATOM 0 H ILE A 936 2.123 -6.370 0.340 1.00 0.00 H new ATOM 0 HA ILE A 936 -0.545 -6.580 -0.342 1.00 0.00 H new ATOM 0 HB ILE A 936 1.337 -8.731 0.718 1.00 0.00 H new ATOM 0 HG12 ILE A 936 0.719 -7.968 -2.153 1.00 0.00 H new ATOM 0 HG13 ILE A 936 2.107 -7.359 -1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 936 -0.099 -10.301 -0.525 1.00 0.00 H new ATOM 0 HG22 ILE A 936 -1.000 -9.462 0.759 1.00 0.00 H new ATOM 0 HG23 ILE A 936 -1.198 -8.964 -0.938 1.00 0.00 H new ATOM 0 HD11 ILE A 936 2.726 -9.262 -2.678 1.00 0.00 H new ATOM 0 HD12 ILE A 936 2.934 -9.663 -0.956 1.00 0.00 H new ATOM 0 HD13 ILE A 936 1.524 -10.281 -1.850 1.00 0.00 H new ATOM 402 N MET A 937 0.047 -7.113 2.844 1.00 0.00 N ATOM 403 CA MET A 937 -0.581 -7.271 4.151 1.00 0.00 C ATOM 404 C MET A 937 -1.022 -5.922 4.709 1.00 0.00 C ATOM 405 O MET A 937 -1.969 -5.843 5.493 1.00 0.00 O ATOM 406 CB MET A 937 0.385 -7.948 5.126 1.00 0.00 C ATOM 407 CG MET A 937 0.984 -9.239 4.591 1.00 0.00 C ATOM 408 SD MET A 937 -0.219 -10.580 4.508 1.00 0.00 S ATOM 409 CE MET A 937 0.168 -11.475 6.010 1.00 0.00 C ATOM 0 H MET A 937 1.055 -6.963 2.876 1.00 0.00 H new ATOM 0 HA MET A 937 -1.463 -7.900 4.029 1.00 0.00 H new ATOM 0 HB2 MET A 937 1.191 -7.255 5.366 1.00 0.00 H new ATOM 0 HB3 MET A 937 -0.141 -8.160 6.057 1.00 0.00 H new ATOM 0 HG2 MET A 937 1.393 -9.061 3.596 1.00 0.00 H new ATOM 0 HG3 MET A 937 1.815 -9.541 5.228 1.00 0.00 H new ATOM 0 HE1 MET A 937 -0.494 -12.336 6.101 1.00 0.00 H new ATOM 0 HE2 MET A 937 1.203 -11.815 5.974 1.00 0.00 H new ATOM 0 HE3 MET A 937 0.031 -10.819 6.870 1.00 0.00 H new ATOM 419 N HIS A 938 -0.331 -4.863 4.300 1.00 0.00 N ATOM 420 CA HIS A 938 -0.653 -3.516 4.760 1.00 0.00 C ATOM 421 C HIS A 938 -2.075 -3.133 4.364 1.00 0.00 C ATOM 422 O HIS A 938 -2.753 -2.399 5.083 1.00 0.00 O ATOM 423 CB HIS A 938 0.340 -2.507 4.182 1.00 0.00 C ATOM 424 CG HIS A 938 -0.009 -1.082 4.487 1.00 0.00 C ATOM 425 ND1 HIS A 938 0.076 -0.541 5.752 1.00 0.00 N ATOM 426 CD2 HIS A 938 -0.444 -0.085 3.681 1.00 0.00 C ATOM 427 CE1 HIS A 938 -0.294 0.727 5.712 1.00 0.00 C ATOM 428 NE2 HIS A 938 -0.614 1.028 4.467 1.00 0.00 N ATOM 0 H HIS A 938 0.455 -4.911 3.652 1.00 0.00 H new ATOM 0 HA HIS A 938 -0.582 -3.502 5.848 1.00 0.00 H new ATOM 0 HB2 HIS A 938 1.334 -2.721 4.575 1.00 0.00 H new ATOM 0 HB3 HIS A 938 0.390 -2.637 3.101 1.00 0.00 H new ATOM 0 HD2 HIS A 938 -0.624 -0.152 2.618 1.00 0.00 H new ATOM 0 HE1 HIS A 938 -0.329 1.402 6.554 1.00 0.00 H new ATOM 0 HE2 HIS A 938 -0.935 1.940 4.142 1.00 0.00 H new ATOM 436 N GLN A 939 -2.521 -3.633 3.216 1.00 0.00 N ATOM 437 CA GLN A 939 -3.862 -3.341 2.725 1.00 0.00 C ATOM 438 C GLN A 939 -4.921 -3.915 3.660 1.00 0.00 C ATOM 439 O GLN A 939 -6.027 -3.383 3.762 1.00 0.00 O ATOM 440 CB GLN A 939 -4.047 -3.909 1.316 1.00 0.00 C ATOM 441 CG GLN A 939 -3.637 -2.946 0.214 1.00 0.00 C ATOM 442 CD GLN A 939 -4.778 -2.056 -0.238 1.00 0.00 C ATOM 443 OE1 GLN A 939 -5.925 -2.494 -0.325 1.00 0.00 O ATOM 444 NE2 GLN A 939 -4.468 -0.798 -0.530 1.00 0.00 N ATOM 0 H GLN A 939 -1.973 -4.242 2.609 1.00 0.00 H new ATOM 0 HA GLN A 939 -3.982 -2.258 2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 939 -3.463 -4.825 1.223 1.00 0.00 H new ATOM 0 HB3 GLN A 939 -5.093 -4.182 1.178 1.00 0.00 H new ATOM 0 HG2 GLN A 939 -2.814 -2.324 0.568 1.00 0.00 H new ATOM 0 HG3 GLN A 939 -3.264 -3.513 -0.639 1.00 0.00 H new ATOM 0 HE21 GLN A 939 -3.504 -0.477 -0.444 1.00 0.00 H new ATOM 0 HE22 GLN A 939 -5.194 -0.153 -0.841 1.00 0.00 H new ATOM 453 N ARG A 940 -4.576 -5.003 4.340 1.00 0.00 N ATOM 454 CA ARG A 940 -5.498 -5.650 5.266 1.00 0.00 C ATOM 455 C ARG A 940 -5.953 -4.677 6.349 1.00 0.00 C ATOM 456 O ARG A 940 -7.063 -4.784 6.871 1.00 0.00 O ATOM 457 CB ARG A 940 -4.837 -6.871 5.908 1.00 0.00 C ATOM 458 CG ARG A 940 -5.823 -7.827 6.558 1.00 0.00 C ATOM 459 CD ARG A 940 -6.579 -8.640 5.518 1.00 0.00 C ATOM 460 NE ARG A 940 -5.863 -9.858 5.150 1.00 0.00 N ATOM 461 CZ ARG A 940 -6.307 -10.728 4.249 1.00 0.00 C ATOM 462 NH1 ARG A 940 -7.459 -10.513 3.627 1.00 0.00 N ATOM 463 NH2 ARG A 940 -5.599 -11.814 3.968 1.00 0.00 N ATOM 0 H ARG A 940 -3.665 -5.455 4.267 1.00 0.00 H new ATOM 0 HA ARG A 940 -6.372 -5.973 4.701 1.00 0.00 H new ATOM 0 HB2 ARG A 940 -4.271 -7.409 5.148 1.00 0.00 H new ATOM 0 HB3 ARG A 940 -4.122 -6.534 6.659 1.00 0.00 H new ATOM 0 HG2 ARG A 940 -5.290 -8.500 7.230 1.00 0.00 H new ATOM 0 HG3 ARG A 940 -6.531 -7.264 7.166 1.00 0.00 H new ATOM 0 HD2 ARG A 940 -7.563 -8.901 5.907 1.00 0.00 H new ATOM 0 HD3 ARG A 940 -6.740 -8.031 4.628 1.00 0.00 H new ATOM 0 HE ARG A 940 -4.973 -10.052 5.610 1.00 0.00 H new ATOM 0 HH11 ARG A 940 -8.006 -9.679 3.840 1.00 0.00 H new ATOM 0 HH12 ARG A 940 -7.798 -11.182 2.936 1.00 0.00 H new ATOM 0 HH21 ARG A 940 -4.713 -11.982 4.444 1.00 0.00 H new ATOM 0 HH22 ARG A 940 -5.941 -12.481 3.276 1.00 0.00 H new ATOM 477 N THR A 941 -5.086 -3.726 6.685 1.00 0.00 N ATOM 478 CA THR A 941 -5.397 -2.734 7.707 1.00 0.00 C ATOM 479 C THR A 941 -6.452 -1.750 7.215 1.00 0.00 C ATOM 480 O THR A 941 -7.231 -1.213 8.004 1.00 0.00 O ATOM 481 CB THR A 941 -4.140 -1.952 8.132 1.00 0.00 C ATOM 482 OG1 THR A 941 -3.750 -1.049 7.092 1.00 0.00 O ATOM 483 CG2 THR A 941 -2.993 -2.900 8.444 1.00 0.00 C ATOM 0 H THR A 941 -4.163 -3.622 6.264 1.00 0.00 H new ATOM 0 HA THR A 941 -5.785 -3.278 8.568 1.00 0.00 H new ATOM 0 HB THR A 941 -4.378 -1.387 9.033 1.00 0.00 H new ATOM 0 HG1 THR A 941 -3.604 -1.549 6.262 1.00 0.00 H new ATOM 0 HG21 THR A 941 -2.116 -2.325 8.742 1.00 0.00 H new ATOM 0 HG22 THR A 941 -3.283 -3.567 9.256 1.00 0.00 H new ATOM 0 HG23 THR A 941 -2.757 -3.489 7.558 1.00 0.00 H new ATOM 491 N HIS A 942 -6.474 -1.517 5.906 1.00 0.00 N ATOM 492 CA HIS A 942 -7.435 -0.598 5.309 1.00 0.00 C ATOM 493 C HIS A 942 -8.751 -1.308 5.006 1.00 0.00 C ATOM 494 O HIS A 942 -9.040 -1.636 3.855 1.00 0.00 O ATOM 495 CB HIS A 942 -6.863 0.010 4.028 1.00 0.00 C ATOM 496 CG HIS A 942 -5.632 0.833 4.253 1.00 0.00 C ATOM 497 ND1 HIS A 942 -5.617 1.965 5.039 1.00 0.00 N ATOM 498 CD2 HIS A 942 -4.369 0.681 3.790 1.00 0.00 C ATOM 499 CE1 HIS A 942 -4.399 2.475 5.049 1.00 0.00 C ATOM 500 NE2 HIS A 942 -3.622 1.715 4.299 1.00 0.00 N ATOM 0 H HIS A 942 -5.837 -1.952 5.239 1.00 0.00 H new ATOM 0 HA HIS A 942 -7.630 0.200 6.025 1.00 0.00 H new ATOM 0 HB2 HIS A 942 -6.631 -0.792 3.327 1.00 0.00 H new ATOM 0 HB3 HIS A 942 -7.625 0.632 3.559 1.00 0.00 H new ATOM 0 HD1 HIS A 942 -6.421 2.349 5.535 1.00 0.00 H new ATOM 0 HD2 HIS A 942 -4.015 -0.107 3.141 1.00 0.00 H new ATOM 0 HE1 HIS A 942 -4.091 3.363 5.580 1.00 0.00 H new