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 120:sc= 0.553 USER MOD Set 1.2: A 925 CYS SG : rot -46:sc= 0.756 USER MOD Set 1.3: A 938 HIS : no HD1:sc= 0.338 K(o=1.4,f=-2.3) USER MOD Set 1.4: A 942 HIS : no HE2:sc= -0.196 K(o=1.4,f=-0.49) 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= 0.00998 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+ -117:sc= -0.0405 (180deg=-1.11) USER MOD Single : A 933 SER OG : rot 180:sc= 0 USER MOD Single : A 934 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 937 MET CE :methyl -136:sc= 0 (180deg=-0.0142) USER MOD Single : A 939 GLN : amide:sc= -0.0234 X(o=-0.023,f=-0.16) USER MOD Single : A 941 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 919 9.588 1.140 -4.819 1.00 0.00 N ATOM 125 CA PRO A 919 8.785 0.804 -5.999 1.00 0.00 C ATOM 126 C PRO A 919 7.289 0.817 -5.704 1.00 0.00 C ATOM 127 O PRO A 919 6.470 0.979 -6.609 1.00 0.00 O ATOM 128 CB PRO A 919 9.248 -0.611 -6.352 1.00 0.00 C ATOM 129 CG PRO A 919 9.751 -1.177 -5.069 1.00 0.00 C ATOM 130 CD PRO A 919 10.338 -0.020 -4.309 1.00 0.00 C ATOM 0 HA PRO A 919 8.922 1.525 -6.805 1.00 0.00 H new ATOM 0 HB2 PRO A 919 8.428 -1.207 -6.753 1.00 0.00 H new ATOM 0 HB3 PRO A 919 10.030 -0.594 -7.111 1.00 0.00 H new ATOM 0 HG2 PRO A 919 8.944 -1.645 -4.506 1.00 0.00 H new ATOM 0 HG3 PRO A 919 10.501 -1.947 -5.249 1.00 0.00 H new ATOM 0 HD2 PRO A 919 10.210 -0.140 -3.233 1.00 0.00 H new ATOM 0 HD3 PRO A 919 11.408 0.081 -4.493 1.00 0.00 H new ATOM 138 N CYS A 920 6.939 0.647 -4.434 1.00 0.00 N ATOM 139 CA CYS A 920 5.541 0.639 -4.020 1.00 0.00 C ATOM 140 C CYS A 920 5.298 1.649 -2.904 1.00 0.00 C ATOM 141 O CYS A 920 6.096 1.766 -1.974 1.00 0.00 O ATOM 142 CB CYS A 920 5.133 -0.760 -3.556 1.00 0.00 C ATOM 143 SG CYS A 920 4.759 -1.906 -4.905 1.00 0.00 S ATOM 0 H CYS A 920 7.605 0.513 -3.673 1.00 0.00 H new ATOM 0 HA CYS A 920 4.932 0.921 -4.879 1.00 0.00 H new ATOM 0 HB2 CYS A 920 5.936 -1.179 -2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 920 4.258 -0.677 -2.911 1.00 0.00 H new ATOM 0 HG CYS A 920 4.427 -3.062 -4.413 1.00 0.00 H new ATOM 149 N LYS A 921 4.192 2.378 -3.003 1.00 0.00 N ATOM 150 CA LYS A 921 3.843 3.380 -2.003 1.00 0.00 C ATOM 151 C LYS A 921 2.329 3.486 -1.844 1.00 0.00 C ATOM 152 O LYS A 921 1.604 3.668 -2.822 1.00 0.00 O ATOM 153 CB LYS A 921 4.423 4.742 -2.391 1.00 0.00 C ATOM 154 CG LYS A 921 3.967 5.876 -1.489 1.00 0.00 C ATOM 155 CD LYS A 921 4.954 7.031 -1.504 1.00 0.00 C ATOM 156 CE LYS A 921 5.008 7.701 -2.868 1.00 0.00 C ATOM 157 NZ LYS A 921 5.666 9.035 -2.805 1.00 0.00 N ATOM 0 H LYS A 921 3.521 2.294 -3.767 1.00 0.00 H new ATOM 0 HA LYS A 921 4.270 3.069 -1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 921 5.511 4.685 -2.367 1.00 0.00 H new ATOM 0 HB3 LYS A 921 4.139 4.969 -3.418 1.00 0.00 H new ATOM 0 HG2 LYS A 921 2.988 6.229 -1.813 1.00 0.00 H new ATOM 0 HG3 LYS A 921 3.852 5.508 -0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 921 4.670 7.764 -0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 921 5.946 6.667 -1.237 1.00 0.00 H new ATOM 0 HE2 LYS A 921 5.549 7.062 -3.565 1.00 0.00 H new ATOM 0 HE3 LYS A 921 3.996 7.813 -3.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 921 5.683 9.459 -3.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 921 5.135 9.654 -2.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 921 6.640 8.926 -2.457 1.00 0.00 H new ATOM 171 N CYS A 922 1.859 3.374 -0.606 1.00 0.00 N ATOM 172 CA CYS A 922 0.432 3.458 -0.319 1.00 0.00 C ATOM 173 C CYS A 922 -0.055 4.902 -0.403 1.00 0.00 C ATOM 174 O CYS A 922 0.579 5.815 0.127 1.00 0.00 O ATOM 175 CB CYS A 922 0.136 2.888 1.069 1.00 0.00 C ATOM 176 SG CYS A 922 -1.638 2.806 1.476 1.00 0.00 S ATOM 0 H CYS A 922 2.446 3.225 0.215 1.00 0.00 H new ATOM 0 HA CYS A 922 -0.100 2.870 -1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 922 0.560 1.886 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 922 0.642 3.499 1.817 1.00 0.00 H new ATOM 0 HG CYS A 922 -1.974 1.572 1.707 1.00 0.00 H new ATOM 181 N THR A 923 -1.186 5.101 -1.073 1.00 0.00 N ATOM 182 CA THR A 923 -1.758 6.432 -1.228 1.00 0.00 C ATOM 183 C THR A 923 -2.921 6.646 -0.265 1.00 0.00 C ATOM 184 O THR A 923 -3.229 7.778 0.107 1.00 0.00 O ATOM 185 CB THR A 923 -2.250 6.668 -2.669 1.00 0.00 C ATOM 186 OG1 THR A 923 -2.934 5.506 -3.150 1.00 0.00 O ATOM 187 CG2 THR A 923 -1.085 6.996 -3.591 1.00 0.00 C ATOM 0 H THR A 923 -1.724 4.357 -1.517 1.00 0.00 H new ATOM 0 HA THR A 923 -0.965 7.145 -1.001 1.00 0.00 H new ATOM 0 HB THR A 923 -2.936 7.515 -2.661 1.00 0.00 H new ATOM 0 HG1 THR A 923 -3.245 5.665 -4.066 1.00 0.00 H new ATOM 0 HG21 THR A 923 -1.456 7.159 -4.603 1.00 0.00 H new ATOM 0 HG22 THR A 923 -0.585 7.898 -3.239 1.00 0.00 H new ATOM 0 HG23 THR A 923 -0.378 6.167 -3.593 1.00 0.00 H new ATOM 195 N GLU A 924 -3.561 5.552 0.135 1.00 0.00 N ATOM 196 CA GLU A 924 -4.690 5.622 1.055 1.00 0.00 C ATOM 197 C GLU A 924 -4.324 6.417 2.305 1.00 0.00 C ATOM 198 O GLU A 924 -5.074 7.292 2.739 1.00 0.00 O ATOM 199 CB GLU A 924 -5.145 4.215 1.447 1.00 0.00 C ATOM 200 CG GLU A 924 -6.587 4.151 1.922 1.00 0.00 C ATOM 201 CD GLU A 924 -7.115 2.732 1.996 1.00 0.00 C ATOM 202 OE1 GLU A 924 -6.706 1.903 1.156 1.00 0.00 O ATOM 203 OE2 GLU A 924 -7.936 2.450 2.894 1.00 0.00 O ATOM 0 H GLU A 924 -3.317 4.608 -0.163 1.00 0.00 H new ATOM 0 HA GLU A 924 -5.509 6.132 0.547 1.00 0.00 H new ATOM 0 HB2 GLU A 924 -5.024 3.551 0.591 1.00 0.00 H new ATOM 0 HB3 GLU A 924 -4.494 3.839 2.236 1.00 0.00 H new ATOM 0 HG2 GLU A 924 -6.662 4.614 2.906 1.00 0.00 H new ATOM 0 HG3 GLU A 924 -7.214 4.733 1.247 1.00 0.00 H new ATOM 210 N CYS A 925 -3.168 6.106 2.880 1.00 0.00 N ATOM 211 CA CYS A 925 -2.701 6.789 4.081 1.00 0.00 C ATOM 212 C CYS A 925 -1.452 7.614 3.786 1.00 0.00 C ATOM 213 O CYS A 925 -1.174 8.603 4.464 1.00 0.00 O ATOM 214 CB CYS A 925 -2.407 5.774 5.187 1.00 0.00 C ATOM 215 SG CYS A 925 -1.218 4.479 4.711 1.00 0.00 S ATOM 0 H CYS A 925 -2.536 5.384 2.533 1.00 0.00 H new ATOM 0 HA CYS A 925 -3.489 7.463 4.416 1.00 0.00 H new ATOM 0 HB2 CYS A 925 -2.022 6.304 6.058 1.00 0.00 H new ATOM 0 HB3 CYS A 925 -3.341 5.301 5.489 1.00 0.00 H new ATOM 0 HG CYS A 925 -1.534 4.009 3.541 1.00 0.00 H new ATOM 220 N GLY A 926 -0.702 7.201 2.769 1.00 0.00 N ATOM 221 CA GLY A 926 0.509 7.913 2.403 1.00 0.00 C ATOM 222 C GLY A 926 1.756 7.266 2.971 1.00 0.00 C ATOM 223 O GLY A 926 2.790 7.918 3.120 1.00 0.00 O ATOM 0 H GLY A 926 -0.911 6.386 2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 926 0.588 7.955 1.317 1.00 0.00 H new ATOM 0 HA3 GLY A 926 0.443 8.942 2.758 1.00 0.00 H new ATOM 227 N LYS A 927 1.661 5.980 3.292 1.00 0.00 N ATOM 228 CA LYS A 927 2.790 5.244 3.848 1.00 0.00 C ATOM 229 C LYS A 927 3.691 4.711 2.739 1.00 0.00 C ATOM 230 O LYS A 927 3.211 4.189 1.734 1.00 0.00 O ATOM 231 CB LYS A 927 2.292 4.086 4.716 1.00 0.00 C ATOM 232 CG LYS A 927 3.390 3.415 5.523 1.00 0.00 C ATOM 233 CD LYS A 927 3.826 4.278 6.696 1.00 0.00 C ATOM 234 CE LYS A 927 5.243 3.945 7.136 1.00 0.00 C ATOM 235 NZ LYS A 927 5.574 4.560 8.451 1.00 0.00 N ATOM 0 H LYS A 927 0.813 5.426 3.176 1.00 0.00 H new ATOM 0 HA LYS A 927 3.370 5.930 4.465 1.00 0.00 H new ATOM 0 HB2 LYS A 927 1.527 4.457 5.398 1.00 0.00 H new ATOM 0 HB3 LYS A 927 1.816 3.342 4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 927 3.036 2.452 5.890 1.00 0.00 H new ATOM 0 HG3 LYS A 927 4.246 3.215 4.879 1.00 0.00 H new ATOM 0 HD2 LYS A 927 3.768 5.330 6.416 1.00 0.00 H new ATOM 0 HD3 LYS A 927 3.141 4.132 7.531 1.00 0.00 H new ATOM 0 HE2 LYS A 927 5.358 2.863 7.202 1.00 0.00 H new ATOM 0 HE3 LYS A 927 5.949 4.295 6.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 927 6.548 4.310 8.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 927 5.489 5.594 8.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 927 4.917 4.206 9.175 1.00 0.00 H new ATOM 249 N ALA A 928 4.999 4.846 2.930 1.00 0.00 N ATOM 250 CA ALA A 928 5.968 4.375 1.948 1.00 0.00 C ATOM 251 C ALA A 928 6.531 3.014 2.342 1.00 0.00 C ATOM 252 O ALA A 928 6.769 2.746 3.520 1.00 0.00 O ATOM 253 CB ALA A 928 7.092 5.387 1.787 1.00 0.00 C ATOM 0 H ALA A 928 5.412 5.278 3.756 1.00 0.00 H new ATOM 0 HA ALA A 928 5.455 4.264 0.993 1.00 0.00 H new ATOM 0 HB1 ALA A 928 7.808 5.022 1.051 1.00 0.00 H new ATOM 0 HB2 ALA A 928 6.680 6.338 1.451 1.00 0.00 H new ATOM 0 HB3 ALA A 928 7.595 5.527 2.744 1.00 0.00 H new ATOM 259 N PHE A 929 6.743 2.156 1.348 1.00 0.00 N ATOM 260 CA PHE A 929 7.278 0.822 1.592 1.00 0.00 C ATOM 261 C PHE A 929 8.311 0.448 0.533 1.00 0.00 C ATOM 262 O PHE A 929 8.262 0.936 -0.597 1.00 0.00 O ATOM 263 CB PHE A 929 6.147 -0.209 1.603 1.00 0.00 C ATOM 264 CG PHE A 929 5.269 -0.123 2.819 1.00 0.00 C ATOM 265 CD1 PHE A 929 5.640 -0.742 4.002 1.00 0.00 C ATOM 266 CD2 PHE A 929 4.074 0.576 2.779 1.00 0.00 C ATOM 267 CE1 PHE A 929 4.834 -0.665 5.122 1.00 0.00 C ATOM 268 CE2 PHE A 929 3.264 0.657 3.896 1.00 0.00 C ATOM 269 CZ PHE A 929 3.645 0.036 5.069 1.00 0.00 C ATOM 0 H PHE A 929 6.552 2.361 0.367 1.00 0.00 H new ATOM 0 HA PHE A 929 7.767 0.826 2.566 1.00 0.00 H new ATOM 0 HB2 PHE A 929 5.534 -0.074 0.712 1.00 0.00 H new ATOM 0 HB3 PHE A 929 6.577 -1.209 1.545 1.00 0.00 H new ATOM 0 HD1 PHE A 929 6.569 -1.291 4.049 1.00 0.00 H new ATOM 0 HD2 PHE A 929 3.771 1.064 1.864 1.00 0.00 H new ATOM 0 HE1 PHE A 929 5.134 -1.153 6.038 1.00 0.00 H new ATOM 0 HE2 PHE A 929 2.335 1.205 3.851 1.00 0.00 H new ATOM 0 HZ PHE A 929 3.014 0.098 5.944 1.00 0.00 H new ATOM 279 N CYS A 930 9.246 -0.418 0.907 1.00 0.00 N ATOM 280 CA CYS A 930 10.293 -0.856 -0.010 1.00 0.00 C ATOM 281 C CYS A 930 10.110 -2.324 -0.382 1.00 0.00 C ATOM 282 O CYS A 930 10.535 -2.761 -1.451 1.00 0.00 O ATOM 283 CB CYS A 930 11.671 -0.645 0.619 1.00 0.00 C ATOM 284 SG CYS A 930 11.972 1.045 1.186 1.00 0.00 S ATOM 0 H CYS A 930 9.301 -0.831 1.838 1.00 0.00 H new ATOM 0 HA CYS A 930 10.221 -0.258 -0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 930 11.781 -1.325 1.464 1.00 0.00 H new ATOM 0 HB3 CYS A 930 12.436 -0.914 -0.109 1.00 0.00 H new ATOM 0 HG CYS A 930 13.162 1.123 1.704 1.00 0.00 H new ATOM 290 N TRP A 931 9.477 -3.080 0.508 1.00 0.00 N ATOM 291 CA TRP A 931 9.239 -4.500 0.273 1.00 0.00 C ATOM 292 C TRP A 931 7.868 -4.726 -0.355 1.00 0.00 C ATOM 293 O TRP A 931 7.044 -3.813 -0.417 1.00 0.00 O ATOM 294 CB TRP A 931 9.348 -5.280 1.584 1.00 0.00 C ATOM 295 CG TRP A 931 10.758 -5.426 2.073 1.00 0.00 C ATOM 296 CD1 TRP A 931 11.530 -4.459 2.649 1.00 0.00 C ATOM 297 CD2 TRP A 931 11.563 -6.609 2.025 1.00 0.00 C ATOM 298 NE1 TRP A 931 12.767 -4.969 2.963 1.00 0.00 N ATOM 299 CE2 TRP A 931 12.812 -6.287 2.591 1.00 0.00 C ATOM 300 CE3 TRP A 931 11.349 -7.911 1.562 1.00 0.00 C ATOM 301 CZ2 TRP A 931 13.841 -7.218 2.704 1.00 0.00 C ATOM 302 CZ3 TRP A 931 12.371 -8.834 1.674 1.00 0.00 C ATOM 303 CH2 TRP A 931 13.604 -8.484 2.242 1.00 0.00 C ATOM 0 H TRP A 931 9.119 -2.734 1.398 1.00 0.00 H new ATOM 0 HA TRP A 931 9.999 -4.860 -0.420 1.00 0.00 H new ATOM 0 HB2 TRP A 931 8.756 -4.776 2.348 1.00 0.00 H new ATOM 0 HB3 TRP A 931 8.914 -6.270 1.446 1.00 0.00 H new ATOM 0 HD1 TRP A 931 11.215 -3.442 2.831 1.00 0.00 H new ATOM 0 HE1 TRP A 931 13.528 -4.451 3.402 1.00 0.00 H new ATOM 0 HE3 TRP A 931 10.402 -8.190 1.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 931 14.792 -6.951 3.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 931 12.217 -9.842 1.318 1.00 0.00 H new ATOM 0 HH2 TRP A 931 14.383 -9.229 2.316 1.00 0.00 H new ATOM 314 N LYS A 932 7.629 -5.948 -0.819 1.00 0.00 N ATOM 315 CA LYS A 932 6.357 -6.295 -1.441 1.00 0.00 C ATOM 316 C LYS A 932 5.382 -6.855 -0.410 1.00 0.00 C ATOM 317 O LYS A 932 4.287 -6.324 -0.224 1.00 0.00 O ATOM 318 CB LYS A 932 6.575 -7.316 -2.560 1.00 0.00 C ATOM 319 CG LYS A 932 7.005 -6.693 -3.876 1.00 0.00 C ATOM 320 CD LYS A 932 7.409 -7.752 -4.889 1.00 0.00 C ATOM 321 CE LYS A 932 6.194 -8.457 -5.473 1.00 0.00 C ATOM 322 NZ LYS A 932 5.811 -9.655 -4.675 1.00 0.00 N ATOM 0 H LYS A 932 8.300 -6.715 -0.776 1.00 0.00 H new ATOM 0 HA LYS A 932 5.928 -5.387 -1.865 1.00 0.00 H new ATOM 0 HB2 LYS A 932 7.332 -8.034 -2.243 1.00 0.00 H new ATOM 0 HB3 LYS A 932 5.652 -7.874 -2.716 1.00 0.00 H new ATOM 0 HG2 LYS A 932 6.189 -6.094 -4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 932 7.841 -6.016 -3.703 1.00 0.00 H new ATOM 0 HD2 LYS A 932 7.983 -7.289 -5.692 1.00 0.00 H new ATOM 0 HD3 LYS A 932 8.061 -8.484 -4.412 1.00 0.00 H new ATOM 0 HE2 LYS A 932 5.355 -7.763 -5.511 1.00 0.00 H new ATOM 0 HE3 LYS A 932 6.407 -8.757 -6.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 932 5.909 -10.508 -5.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 932 6.432 -9.732 -3.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 932 4.824 -9.562 -4.361 1.00 0.00 H new ATOM 336 N SER A 933 5.788 -7.929 0.259 1.00 0.00 N ATOM 337 CA SER A 933 4.949 -8.562 1.270 1.00 0.00 C ATOM 338 C SER A 933 4.469 -7.540 2.296 1.00 0.00 C ATOM 339 O SER A 933 3.376 -7.665 2.848 1.00 0.00 O ATOM 340 CB SER A 933 5.717 -9.684 1.972 1.00 0.00 C ATOM 341 OG SER A 933 7.034 -9.273 2.298 1.00 0.00 O ATOM 0 H SER A 933 6.693 -8.379 0.119 1.00 0.00 H new ATOM 0 HA SER A 933 4.078 -8.985 0.770 1.00 0.00 H new ATOM 0 HB2 SER A 933 5.189 -9.978 2.879 1.00 0.00 H new ATOM 0 HB3 SER A 933 5.756 -10.562 1.327 1.00 0.00 H new ATOM 0 HG SER A 933 7.504 -10.006 2.747 1.00 0.00 H new ATOM 347 N GLN A 934 5.295 -6.529 2.545 1.00 0.00 N ATOM 348 CA GLN A 934 4.956 -5.485 3.505 1.00 0.00 C ATOM 349 C GLN A 934 3.690 -4.747 3.082 1.00 0.00 C ATOM 350 O GLN A 934 2.887 -4.338 3.922 1.00 0.00 O ATOM 351 CB GLN A 934 6.115 -4.496 3.645 1.00 0.00 C ATOM 352 CG GLN A 934 7.237 -4.997 4.540 1.00 0.00 C ATOM 353 CD GLN A 934 8.126 -3.876 5.044 1.00 0.00 C ATOM 354 OE1 GLN A 934 8.564 -3.022 4.273 1.00 0.00 O ATOM 355 NE2 GLN A 934 8.396 -3.874 6.344 1.00 0.00 N ATOM 0 H GLN A 934 6.203 -6.411 2.096 1.00 0.00 H new ATOM 0 HA GLN A 934 4.773 -5.958 4.470 1.00 0.00 H new ATOM 0 HB2 GLN A 934 6.519 -4.280 2.656 1.00 0.00 H new ATOM 0 HB3 GLN A 934 5.734 -3.557 4.045 1.00 0.00 H new ATOM 0 HG2 GLN A 934 6.809 -5.527 5.391 1.00 0.00 H new ATOM 0 HG3 GLN A 934 7.843 -5.716 3.989 1.00 0.00 H new ATOM 0 HE21 GLN A 934 8.011 -4.602 6.946 1.00 0.00 H new ATOM 0 HE22 GLN A 934 8.988 -3.144 6.741 1.00 0.00 H new ATOM 364 N LEU A 935 3.518 -4.579 1.776 1.00 0.00 N ATOM 365 CA LEU A 935 2.349 -3.890 1.241 1.00 0.00 C ATOM 366 C LEU A 935 1.158 -4.837 1.136 1.00 0.00 C ATOM 367 O LEU A 935 0.018 -4.448 1.390 1.00 0.00 O ATOM 368 CB LEU A 935 2.667 -3.298 -0.134 1.00 0.00 C ATOM 369 CG LEU A 935 1.644 -2.306 -0.690 1.00 0.00 C ATOM 370 CD1 LEU A 935 1.747 -0.972 0.034 1.00 0.00 C ATOM 371 CD2 LEU A 935 1.841 -2.119 -2.187 1.00 0.00 C ATOM 0 H LEU A 935 4.173 -4.910 1.068 1.00 0.00 H new ATOM 0 HA LEU A 935 2.088 -3.084 1.926 1.00 0.00 H new ATOM 0 HB2 LEU A 935 3.634 -2.799 -0.078 1.00 0.00 H new ATOM 0 HB3 LEU A 935 2.772 -4.118 -0.845 1.00 0.00 H new ATOM 0 HG LEU A 935 0.646 -2.711 -0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 935 1.012 -0.279 -0.375 1.00 0.00 H new ATOM 0 HD12 LEU A 935 1.555 -1.119 1.097 1.00 0.00 H new ATOM 0 HD13 LEU A 935 2.748 -0.561 -0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 935 1.104 -1.410 -2.565 1.00 0.00 H new ATOM 0 HD22 LEU A 935 2.844 -1.736 -2.377 1.00 0.00 H new ATOM 0 HD23 LEU A 935 1.716 -3.076 -2.693 1.00 0.00 H new ATOM 383 N ILE A 936 1.431 -6.083 0.762 1.00 0.00 N ATOM 384 CA ILE A 936 0.383 -7.087 0.628 1.00 0.00 C ATOM 385 C ILE A 936 -0.457 -7.178 1.897 1.00 0.00 C ATOM 386 O ILE A 936 -1.674 -7.350 1.837 1.00 0.00 O ATOM 387 CB ILE A 936 0.970 -8.475 0.313 1.00 0.00 C ATOM 388 CG1 ILE A 936 1.796 -8.424 -0.974 1.00 0.00 C ATOM 389 CG2 ILE A 936 -0.142 -9.506 0.193 1.00 0.00 C ATOM 390 CD1 ILE A 936 2.574 -9.693 -1.244 1.00 0.00 C ATOM 0 H ILE A 936 2.369 -6.421 0.547 1.00 0.00 H new ATOM 0 HA ILE A 936 -0.250 -6.773 -0.202 1.00 0.00 H new ATOM 0 HB ILE A 936 1.626 -8.769 1.132 1.00 0.00 H new ATOM 0 HG12 ILE A 936 1.131 -8.229 -1.815 1.00 0.00 H new ATOM 0 HG13 ILE A 936 2.491 -7.586 -0.917 1.00 0.00 H new ATOM 0 HG21 ILE A 936 0.289 -10.482 -0.030 1.00 0.00 H new ATOM 0 HG22 ILE A 936 -0.692 -9.558 1.132 1.00 0.00 H new ATOM 0 HG23 ILE A 936 -0.821 -9.217 -0.610 1.00 0.00 H new ATOM 0 HD11 ILE A 936 3.136 -9.585 -2.172 1.00 0.00 H new ATOM 0 HD12 ILE A 936 3.264 -9.878 -0.421 1.00 0.00 H new ATOM 0 HD13 ILE A 936 1.883 -10.531 -1.334 1.00 0.00 H new ATOM 402 N MET A 937 0.202 -7.061 3.045 1.00 0.00 N ATOM 403 CA MET A 937 -0.485 -7.127 4.330 1.00 0.00 C ATOM 404 C MET A 937 -1.007 -5.753 4.739 1.00 0.00 C ATOM 405 O MET A 937 -1.997 -5.645 5.463 1.00 0.00 O ATOM 406 CB MET A 937 0.455 -7.671 5.408 1.00 0.00 C ATOM 407 CG MET A 937 0.790 -9.143 5.235 1.00 0.00 C ATOM 408 SD MET A 937 1.783 -9.793 6.593 1.00 0.00 S ATOM 409 CE MET A 937 0.524 -10.042 7.843 1.00 0.00 C ATOM 0 H MET A 937 1.210 -6.920 3.112 1.00 0.00 H new ATOM 0 HA MET A 937 -1.335 -7.802 4.225 1.00 0.00 H new ATOM 0 HB2 MET A 937 1.379 -7.093 5.398 1.00 0.00 H new ATOM 0 HB3 MET A 937 -0.003 -7.523 6.386 1.00 0.00 H new ATOM 0 HG2 MET A 937 -0.134 -9.716 5.159 1.00 0.00 H new ATOM 0 HG3 MET A 937 1.328 -9.281 4.297 1.00 0.00 H new ATOM 0 HE1 MET A 937 0.889 -9.680 8.804 1.00 0.00 H new ATOM 0 HE2 MET A 937 -0.376 -9.493 7.567 1.00 0.00 H new ATOM 0 HE3 MET A 937 0.292 -11.104 7.919 1.00 0.00 H new ATOM 419 N HIS A 938 -0.334 -4.706 4.272 1.00 0.00 N ATOM 420 CA HIS A 938 -0.730 -3.339 4.590 1.00 0.00 C ATOM 421 C HIS A 938 -2.134 -3.046 4.069 1.00 0.00 C ATOM 422 O HIS A 938 -2.875 -2.263 4.663 1.00 0.00 O ATOM 423 CB HIS A 938 0.266 -2.345 3.993 1.00 0.00 C ATOM 424 CG HIS A 938 -0.050 -0.916 4.312 1.00 0.00 C ATOM 425 ND1 HIS A 938 0.345 -0.300 5.480 1.00 0.00 N ATOM 426 CD2 HIS A 938 -0.726 0.020 3.605 1.00 0.00 C ATOM 427 CE1 HIS A 938 -0.075 0.952 5.480 1.00 0.00 C ATOM 428 NE2 HIS A 938 -0.728 1.172 4.353 1.00 0.00 N ATOM 0 H HIS A 938 0.488 -4.778 3.672 1.00 0.00 H new ATOM 0 HA HIS A 938 -0.733 -3.230 5.675 1.00 0.00 H new ATOM 0 HB2 HIS A 938 1.265 -2.579 4.361 1.00 0.00 H new ATOM 0 HB3 HIS A 938 0.288 -2.471 2.911 1.00 0.00 H new ATOM 0 HD2 HIS A 938 -1.179 -0.114 2.634 1.00 0.00 H new ATOM 0 HE1 HIS A 938 0.088 1.673 6.267 1.00 0.00 H new ATOM 0 HE2 HIS A 938 -1.163 2.054 4.082 1.00 0.00 H new ATOM 436 N GLN A 939 -2.491 -3.678 2.956 1.00 0.00 N ATOM 437 CA GLN A 939 -3.806 -3.483 2.355 1.00 0.00 C ATOM 438 C GLN A 939 -4.885 -4.192 3.165 1.00 0.00 C ATOM 439 O GLN A 939 -6.047 -3.784 3.161 1.00 0.00 O ATOM 440 CB GLN A 939 -3.812 -3.996 0.914 1.00 0.00 C ATOM 441 CG GLN A 939 -2.911 -3.204 -0.018 1.00 0.00 C ATOM 442 CD GLN A 939 -3.466 -1.830 -0.339 1.00 0.00 C ATOM 443 OE1 GLN A 939 -4.625 -1.692 -0.731 1.00 0.00 O ATOM 444 NE2 GLN A 939 -2.639 -0.804 -0.175 1.00 0.00 N ATOM 0 H GLN A 939 -1.889 -4.329 2.452 1.00 0.00 H new ATOM 0 HA GLN A 939 -4.023 -2.415 2.353 1.00 0.00 H new ATOM 0 HB2 GLN A 939 -3.499 -5.040 0.908 1.00 0.00 H new ATOM 0 HB3 GLN A 939 -4.832 -3.967 0.531 1.00 0.00 H new ATOM 0 HG2 GLN A 939 -1.927 -3.097 0.439 1.00 0.00 H new ATOM 0 HG3 GLN A 939 -2.773 -3.761 -0.944 1.00 0.00 H new ATOM 0 HE21 GLN A 939 -1.686 -0.964 0.152 1.00 0.00 H new ATOM 0 HE22 GLN A 939 -2.957 0.144 -0.376 1.00 0.00 H new ATOM 453 N ARG A 940 -4.495 -5.256 3.859 1.00 0.00 N ATOM 454 CA ARG A 940 -5.430 -6.023 4.673 1.00 0.00 C ATOM 455 C ARG A 940 -6.147 -5.121 5.673 1.00 0.00 C ATOM 456 O ARG A 940 -7.377 -5.062 5.703 1.00 0.00 O ATOM 457 CB ARG A 940 -4.696 -7.142 5.414 1.00 0.00 C ATOM 458 CG ARG A 940 -5.614 -8.241 5.922 1.00 0.00 C ATOM 459 CD ARG A 940 -4.887 -9.573 6.020 1.00 0.00 C ATOM 460 NE ARG A 940 -5.665 -10.569 6.753 1.00 0.00 N ATOM 461 CZ ARG A 940 -5.758 -10.599 8.078 1.00 0.00 C ATOM 462 NH1 ARG A 940 -5.125 -9.693 8.811 1.00 0.00 N ATOM 463 NH2 ARG A 940 -6.485 -11.536 8.672 1.00 0.00 N ATOM 0 H ARG A 940 -3.537 -5.607 3.874 1.00 0.00 H new ATOM 0 HA ARG A 940 -6.174 -6.464 4.009 1.00 0.00 H new ATOM 0 HB2 ARG A 940 -3.953 -7.580 4.748 1.00 0.00 H new ATOM 0 HB3 ARG A 940 -4.155 -6.713 6.258 1.00 0.00 H new ATOM 0 HG2 ARG A 940 -6.005 -7.966 6.901 1.00 0.00 H new ATOM 0 HG3 ARG A 940 -6.469 -8.340 5.253 1.00 0.00 H new ATOM 0 HD2 ARG A 940 -4.675 -9.945 5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 940 -3.927 -9.426 6.515 1.00 0.00 H new ATOM 0 HE ARG A 940 -6.164 -11.280 6.218 1.00 0.00 H new ATOM 0 HH11 ARG A 940 -4.565 -8.971 8.358 1.00 0.00 H new ATOM 0 HH12 ARG A 940 -5.198 -9.718 9.828 1.00 0.00 H new ATOM 0 HH21 ARG A 940 -6.973 -12.234 8.111 1.00 0.00 H new ATOM 0 HH22 ARG A 940 -6.556 -11.558 9.689 1.00 0.00 H new ATOM 477 N THR A 941 -5.370 -4.419 6.493 1.00 0.00 N ATOM 478 CA THR A 941 -5.930 -3.522 7.495 1.00 0.00 C ATOM 479 C THR A 941 -6.776 -2.432 6.846 1.00 0.00 C ATOM 480 O THR A 941 -7.684 -1.883 7.471 1.00 0.00 O ATOM 481 CB THR A 941 -4.823 -2.862 8.340 1.00 0.00 C ATOM 482 OG1 THR A 941 -5.388 -1.853 9.185 1.00 0.00 O ATOM 483 CG2 THR A 941 -3.757 -2.245 7.447 1.00 0.00 C ATOM 0 H THR A 941 -4.351 -4.455 6.482 1.00 0.00 H new ATOM 0 HA THR A 941 -6.560 -4.129 8.145 1.00 0.00 H new ATOM 0 HB THR A 941 -4.358 -3.632 8.956 1.00 0.00 H new ATOM 0 HG1 THR A 941 -4.679 -1.439 9.720 1.00 0.00 H new ATOM 0 HG21 THR A 941 -2.986 -1.785 8.065 1.00 0.00 H new ATOM 0 HG22 THR A 941 -3.309 -3.021 6.826 1.00 0.00 H new ATOM 0 HG23 THR A 941 -4.211 -1.487 6.809 1.00 0.00 H new ATOM 491 N HIS A 942 -6.473 -2.123 5.589 1.00 0.00 N ATOM 492 CA HIS A 942 -7.207 -1.099 4.855 1.00 0.00 C ATOM 493 C HIS A 942 -8.561 -1.628 4.392 1.00 0.00 C ATOM 494 O HIS A 942 -8.720 -2.034 3.241 1.00 0.00 O ATOM 495 CB HIS A 942 -6.394 -0.623 3.651 1.00 0.00 C ATOM 496 CG HIS A 942 -5.441 0.487 3.973 1.00 0.00 C ATOM 497 ND1 HIS A 942 -5.769 1.547 4.792 1.00 0.00 N ATOM 498 CD2 HIS A 942 -4.162 0.697 3.583 1.00 0.00 C ATOM 499 CE1 HIS A 942 -4.734 2.362 4.890 1.00 0.00 C ATOM 500 NE2 HIS A 942 -3.746 1.869 4.166 1.00 0.00 N ATOM 0 H HIS A 942 -5.724 -2.567 5.058 1.00 0.00 H new ATOM 0 HA HIS A 942 -7.376 -0.257 5.526 1.00 0.00 H new ATOM 0 HB2 HIS A 942 -5.834 -1.465 3.245 1.00 0.00 H new ATOM 0 HB3 HIS A 942 -7.078 -0.289 2.870 1.00 0.00 H new ATOM 0 HD1 HIS A 942 -6.670 1.681 5.251 1.00 0.00 H new ATOM 0 HD2 HIS A 942 -3.577 0.061 2.934 1.00 0.00 H new ATOM 0 HE1 HIS A 942 -4.701 3.276 5.464 1.00 0.00 H new