USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 11 CYS SG : rot -10:sc= 0.245 USER MOD Set 1.2: A 14 CYS SG : rot -68:sc= -0.172 USER MOD Set 1.3: A 16 LYS NZ :NH3+ 173:sc= 0.497 (180deg=0) USER MOD Set 1.4: A 30 HIS : no HD1:sc= -1.07 K(o=-0.54,f=-1.2) USER MOD Set 1.5: A 34 CYS SG : rot 140:sc= -0.0328 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -156:sc= -0.119 (180deg=-0.828) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.82 USER MOD Single : A 24 GLN : amide:sc=-0.00031 K(o=-0.00031,f=-1.2) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0448 X(o=-0.045,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 9 -2.215 3.470 -4.702 1.00 0.00 N ATOM 103 CA ARG A 9 -2.587 4.121 -3.451 1.00 0.00 C ATOM 104 C ARG A 9 -3.640 3.304 -2.707 1.00 0.00 C ATOM 105 O ARG A 9 -4.289 3.801 -1.787 1.00 0.00 O ATOM 106 CB ARG A 9 -3.118 5.530 -3.723 1.00 0.00 C ATOM 107 CG ARG A 9 -2.875 6.503 -2.581 1.00 0.00 C ATOM 108 CD ARG A 9 -1.416 6.925 -2.509 1.00 0.00 C ATOM 109 NE ARG A 9 -1.023 7.733 -3.662 1.00 0.00 N ATOM 110 CZ ARG A 9 -1.368 9.005 -3.818 1.00 0.00 C ATOM 111 NH1 ARG A 9 -2.109 9.613 -2.901 1.00 0.00 N ATOM 112 NH2 ARG A 9 -0.973 9.674 -4.894 1.00 0.00 N ATOM 0 HA ARG A 9 -1.696 4.190 -2.827 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.648 5.918 -4.626 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.189 5.474 -3.920 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.503 7.384 -2.712 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.168 6.040 -1.639 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.247 7.493 -1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.784 6.038 -2.455 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.453 7.296 -4.386 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.416 9.103 -2.073 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.372 10.591 -3.024 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.404 9.211 -5.602 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.239 10.652 -5.013 1.00 0.00 H new ATOM 126 N SER A 10 -3.804 2.049 -3.112 1.00 0.00 N ATOM 127 CA SER A 10 -4.781 1.165 -2.487 1.00 0.00 C ATOM 128 C SER A 10 -4.349 -0.293 -2.608 1.00 0.00 C ATOM 129 O SER A 10 -3.363 -0.608 -3.274 1.00 0.00 O ATOM 130 CB SER A 10 -6.157 1.356 -3.127 1.00 0.00 C ATOM 131 OG SER A 10 -6.038 1.739 -4.486 1.00 0.00 O ATOM 0 H SER A 10 -3.273 1.621 -3.870 1.00 0.00 H new ATOM 0 HA SER A 10 -4.842 1.422 -1.429 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.727 0.429 -3.055 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.714 2.116 -2.579 1.00 0.00 H new ATOM 0 HG SER A 10 -6.931 1.853 -4.873 1.00 0.00 H new ATOM 137 N CYS A 11 -5.094 -1.180 -1.956 1.00 0.00 N ATOM 138 CA CYS A 11 -4.791 -2.605 -1.989 1.00 0.00 C ATOM 139 C CYS A 11 -5.817 -3.361 -2.829 1.00 0.00 C ATOM 140 O CYS A 11 -6.854 -3.804 -2.336 1.00 0.00 O ATOM 141 CB CYS A 11 -4.759 -3.174 -0.569 1.00 0.00 C ATOM 142 SG CYS A 11 -3.751 -4.681 -0.393 1.00 0.00 S ATOM 0 H CYS A 11 -5.912 -0.936 -1.398 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.810 -2.731 -2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.374 -2.411 0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.779 -3.394 -0.254 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.412 -5.116 -1.570 1.00 0.00 H new ATOM 147 N PRO A 12 -5.521 -3.513 -4.128 1.00 0.00 N ATOM 148 CA PRO A 12 -6.404 -4.216 -5.064 1.00 0.00 C ATOM 149 C PRO A 12 -6.453 -5.716 -4.798 1.00 0.00 C ATOM 150 O PRO A 12 -7.252 -6.436 -5.398 1.00 0.00 O ATOM 151 CB PRO A 12 -5.771 -3.934 -6.429 1.00 0.00 C ATOM 152 CG PRO A 12 -4.334 -3.674 -6.133 1.00 0.00 C ATOM 153 CD PRO A 12 -4.302 -3.011 -4.784 1.00 0.00 C ATOM 0 HA PRO A 12 -7.437 -3.879 -4.981 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.889 -4.782 -7.103 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.237 -3.075 -6.912 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.763 -4.603 -6.125 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.889 -3.033 -6.894 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.405 -3.280 -4.225 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.310 -1.924 -4.870 1.00 0.00 H new ATOM 161 N MET A 13 -5.594 -6.182 -3.898 1.00 0.00 N ATOM 162 CA MET A 13 -5.541 -7.598 -3.553 1.00 0.00 C ATOM 163 C MET A 13 -6.702 -7.979 -2.640 1.00 0.00 C ATOM 164 O MET A 13 -7.211 -9.099 -2.698 1.00 0.00 O ATOM 165 CB MET A 13 -4.213 -7.930 -2.873 1.00 0.00 C ATOM 166 CG MET A 13 -3.063 -8.127 -3.848 1.00 0.00 C ATOM 167 SD MET A 13 -1.584 -8.787 -3.055 1.00 0.00 S ATOM 168 CE MET A 13 -0.694 -7.277 -2.688 1.00 0.00 C ATOM 0 H MET A 13 -4.925 -5.600 -3.394 1.00 0.00 H new ATOM 0 HA MET A 13 -5.623 -8.174 -4.475 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.958 -7.128 -2.181 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.335 -8.836 -2.280 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.377 -8.804 -4.642 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.823 -7.173 -4.318 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.371 -7.494 -2.602 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.854 -6.556 -3.490 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.056 -6.860 -1.748 1.00 0.00 H new ATOM 178 N CYS A 14 -7.118 -7.040 -1.795 1.00 0.00 N ATOM 179 CA CYS A 14 -8.218 -7.276 -0.868 1.00 0.00 C ATOM 180 C CYS A 14 -9.259 -6.165 -0.965 1.00 0.00 C ATOM 181 O CYS A 14 -10.175 -6.088 -0.147 1.00 0.00 O ATOM 182 CB CYS A 14 -7.693 -7.376 0.565 1.00 0.00 C ATOM 183 SG CYS A 14 -7.006 -5.818 1.214 1.00 0.00 S ATOM 0 H CYS A 14 -6.709 -6.108 -1.734 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.693 -8.219 -1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.504 -7.702 1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.922 -8.146 0.606 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.911 -5.527 0.576 1.00 0.00 H new ATOM 188 N GLN A 15 -9.110 -5.308 -1.970 1.00 0.00 N ATOM 189 CA GLN A 15 -10.037 -4.201 -2.172 1.00 0.00 C ATOM 190 C GLN A 15 -10.070 -3.288 -0.952 1.00 0.00 C ATOM 191 O GLN A 15 -11.137 -2.984 -0.419 1.00 0.00 O ATOM 192 CB GLN A 15 -11.441 -4.730 -2.466 1.00 0.00 C ATOM 193 CG GLN A 15 -11.650 -5.132 -3.918 1.00 0.00 C ATOM 194 CD GLN A 15 -13.097 -5.453 -4.233 1.00 0.00 C ATOM 195 OE1 GLN A 15 -13.822 -5.992 -3.396 1.00 0.00 O ATOM 196 NE2 GLN A 15 -13.527 -5.122 -5.445 1.00 0.00 N ATOM 0 H GLN A 15 -8.357 -5.359 -2.656 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.689 -3.621 -3.027 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.636 -5.592 -1.828 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.171 -3.965 -2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.312 -4.324 -4.567 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.032 -6.001 -4.143 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.892 -4.677 -6.107 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.492 -5.313 -5.713 1.00 0.00 H new ATOM 205 N LYS A 16 -8.894 -2.854 -0.511 1.00 0.00 N ATOM 206 CA LYS A 16 -8.787 -1.975 0.647 1.00 0.00 C ATOM 207 C LYS A 16 -8.246 -0.607 0.243 1.00 0.00 C ATOM 208 O LYS A 16 -7.464 -0.493 -0.700 1.00 0.00 O ATOM 209 CB LYS A 16 -7.879 -2.602 1.707 1.00 0.00 C ATOM 210 CG LYS A 16 -7.618 -1.697 2.899 1.00 0.00 C ATOM 211 CD LYS A 16 -6.753 -2.383 3.942 1.00 0.00 C ATOM 212 CE LYS A 16 -6.254 -1.398 4.988 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.133 -1.961 5.789 1.00 0.00 N ATOM 0 H LYS A 16 -8.001 -3.097 -0.939 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.785 -1.843 1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.332 -3.529 2.058 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.927 -2.866 1.247 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.128 -0.783 2.563 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.567 -1.403 3.348 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.325 -3.173 4.428 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.903 -2.860 3.455 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.925 -0.482 4.497 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.075 -1.127 5.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.743 -1.222 6.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.483 -2.750 6.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.388 -2.305 5.150 1.00 0.00 H new ATOM 227 N GLU A 17 -8.665 0.427 0.966 1.00 0.00 N ATOM 228 CA GLU A 17 -8.220 1.787 0.683 1.00 0.00 C ATOM 229 C GLU A 17 -7.251 2.277 1.755 1.00 0.00 C ATOM 230 O GLU A 17 -7.540 2.206 2.949 1.00 0.00 O ATOM 231 CB GLU A 17 -9.420 2.732 0.594 1.00 0.00 C ATOM 232 CG GLU A 17 -10.285 2.504 -0.634 1.00 0.00 C ATOM 233 CD GLU A 17 -11.494 3.419 -0.673 1.00 0.00 C ATOM 234 OE1 GLU A 17 -12.152 3.579 0.375 1.00 0.00 O ATOM 235 OE2 GLU A 17 -11.780 3.974 -1.755 1.00 0.00 O ATOM 0 H GLU A 17 -9.311 0.349 1.751 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.701 1.780 -0.275 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.033 2.612 1.487 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.061 3.761 0.589 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.686 2.662 -1.531 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.618 1.466 -0.652 1.00 0.00 H new ATOM 242 N PHE A 18 -6.098 2.773 1.318 1.00 0.00 N ATOM 243 CA PHE A 18 -5.083 3.273 2.240 1.00 0.00 C ATOM 244 C PHE A 18 -5.383 4.712 2.648 1.00 0.00 C ATOM 245 O PHE A 18 -5.630 5.571 1.802 1.00 0.00 O ATOM 246 CB PHE A 18 -3.697 3.191 1.599 1.00 0.00 C ATOM 247 CG PHE A 18 -3.252 1.787 1.308 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.360 0.799 2.273 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.726 1.454 0.070 1.00 0.00 C ATOM 250 CE1 PHE A 18 -2.952 -0.496 2.008 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.318 0.162 -0.201 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.430 -0.814 0.770 1.00 0.00 C ATOM 0 H PHE A 18 -5.843 2.840 0.333 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.099 2.649 3.134 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.701 3.762 0.670 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.971 3.664 2.261 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.767 1.042 3.243 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.634 2.214 -0.692 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.042 -1.257 2.769 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.912 -0.084 -1.171 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.110 -1.824 0.561 1.00 0.00 H new ATOM 262 N ALA A 19 -5.360 4.968 3.953 1.00 0.00 N ATOM 263 CA ALA A 19 -5.627 6.302 4.474 1.00 0.00 C ATOM 264 C ALA A 19 -4.594 7.306 3.973 1.00 0.00 C ATOM 265 O ALA A 19 -3.502 6.942 3.537 1.00 0.00 O ATOM 266 CB ALA A 19 -5.648 6.280 5.996 1.00 0.00 C ATOM 0 H ALA A 19 -5.159 4.268 4.668 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.606 6.616 4.111 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.849 7.283 6.372 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.429 5.601 6.339 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.682 5.940 6.368 1.00 0.00 H new ATOM 272 N PRO A 20 -4.946 8.598 4.034 1.00 0.00 N ATOM 273 CA PRO A 20 -4.062 9.681 3.590 1.00 0.00 C ATOM 274 C PRO A 20 -2.860 9.863 4.510 1.00 0.00 C ATOM 275 O PRO A 20 -1.790 10.285 4.073 1.00 0.00 O ATOM 276 CB PRO A 20 -4.963 10.917 3.637 1.00 0.00 C ATOM 277 CG PRO A 20 -6.006 10.586 4.649 1.00 0.00 C ATOM 278 CD PRO A 20 -6.232 9.104 4.542 1.00 0.00 C ATOM 0 HA PRO A 20 -3.638 9.483 2.605 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.401 11.806 3.923 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.407 11.121 2.663 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.677 10.859 5.652 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.927 11.136 4.455 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.483 8.665 5.508 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.052 8.871 3.863 1.00 0.00 H new ATOM 286 N ARG A 21 -3.043 9.539 5.786 1.00 0.00 N ATOM 287 CA ARG A 21 -1.973 9.668 6.768 1.00 0.00 C ATOM 288 C ARG A 21 -0.876 8.638 6.515 1.00 0.00 C ATOM 289 O ARG A 21 0.280 8.843 6.888 1.00 0.00 O ATOM 290 CB ARG A 21 -2.528 9.499 8.184 1.00 0.00 C ATOM 291 CG ARG A 21 -3.134 8.130 8.441 1.00 0.00 C ATOM 292 CD ARG A 21 -3.303 7.867 9.930 1.00 0.00 C ATOM 293 NE ARG A 21 -4.419 6.966 10.203 1.00 0.00 N ATOM 294 CZ ARG A 21 -5.693 7.297 10.020 1.00 0.00 C ATOM 295 NH1 ARG A 21 -6.009 8.502 9.566 1.00 0.00 N ATOM 296 NH2 ARG A 21 -6.653 6.423 10.291 1.00 0.00 N ATOM 0 H ARG A 21 -3.922 9.185 6.164 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.542 10.665 6.670 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.727 9.673 8.902 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.286 10.262 8.361 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.103 8.061 7.946 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.497 7.361 8.004 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.384 7.437 10.329 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.464 8.812 10.449 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.209 6.031 10.553 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.274 9.177 9.356 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.987 8.754 9.426 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -6.414 5.495 10.641 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.630 6.679 10.150 1.00 0.00 H new ATOM 310 N LEU A 22 -1.246 7.533 5.878 1.00 0.00 N ATOM 311 CA LEU A 22 -0.293 6.470 5.575 1.00 0.00 C ATOM 312 C LEU A 22 0.790 6.965 4.622 1.00 0.00 C ATOM 313 O LEU A 22 0.564 7.881 3.829 1.00 0.00 O ATOM 314 CB LEU A 22 -1.018 5.270 4.963 1.00 0.00 C ATOM 315 CG LEU A 22 -1.876 4.444 5.921 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.724 3.443 5.152 1.00 0.00 C ATOM 317 CD2 LEU A 22 -1.002 3.731 6.942 1.00 0.00 C ATOM 0 H LEU A 22 -2.198 7.349 5.561 1.00 0.00 H new ATOM 0 HA LEU A 22 0.182 6.164 6.507 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.655 5.629 4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.274 4.612 4.514 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.544 5.121 6.454 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.328 2.864 5.851 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.378 3.975 4.462 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.075 2.771 4.591 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.631 3.148 7.615 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.309 3.066 6.427 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.440 4.467 7.517 1.00 0.00 H new ATOM 329 N THR A 23 1.967 6.353 4.702 1.00 0.00 N ATOM 330 CA THR A 23 3.085 6.730 3.846 1.00 0.00 C ATOM 331 C THR A 23 3.432 5.613 2.870 1.00 0.00 C ATOM 332 O THR A 23 2.823 4.543 2.896 1.00 0.00 O ATOM 333 CB THR A 23 4.335 7.078 4.677 1.00 0.00 C ATOM 334 OG1 THR A 23 4.457 6.174 5.781 1.00 0.00 O ATOM 335 CG2 THR A 23 4.264 8.508 5.189 1.00 0.00 C ATOM 0 H THR A 23 2.171 5.593 5.351 1.00 0.00 H new ATOM 0 HA THR A 23 2.772 7.612 3.287 1.00 0.00 H new ATOM 0 HB THR A 23 5.210 6.984 4.034 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.255 6.401 6.303 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.157 8.730 5.773 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.202 9.194 4.344 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.381 8.626 5.817 1.00 0.00 H new ATOM 343 N GLN A 24 4.411 5.868 2.009 1.00 0.00 N ATOM 344 CA GLN A 24 4.838 4.882 1.024 1.00 0.00 C ATOM 345 C GLN A 24 5.275 3.587 1.702 1.00 0.00 C ATOM 346 O GLN A 24 5.074 2.496 1.169 1.00 0.00 O ATOM 347 CB GLN A 24 5.984 5.439 0.177 1.00 0.00 C ATOM 348 CG GLN A 24 7.259 5.686 0.965 1.00 0.00 C ATOM 349 CD GLN A 24 8.303 6.441 0.165 1.00 0.00 C ATOM 350 OE1 GLN A 24 8.034 6.908 -0.942 1.00 0.00 O ATOM 351 NE2 GLN A 24 9.503 6.562 0.721 1.00 0.00 N ATOM 0 H GLN A 24 4.924 6.749 1.973 1.00 0.00 H new ATOM 0 HA GLN A 24 3.989 4.663 0.376 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.197 4.742 -0.634 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.664 6.374 -0.282 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.021 6.249 1.867 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.674 4.731 1.286 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.682 6.159 1.641 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.246 7.058 0.228 1.00 0.00 H new ATOM 360 N LEU A 25 5.874 3.717 2.881 1.00 0.00 N ATOM 361 CA LEU A 25 6.339 2.557 3.633 1.00 0.00 C ATOM 362 C LEU A 25 5.164 1.761 4.191 1.00 0.00 C ATOM 363 O LEU A 25 5.227 0.537 4.306 1.00 0.00 O ATOM 364 CB LEU A 25 7.258 3.000 4.774 1.00 0.00 C ATOM 365 CG LEU A 25 6.579 3.713 5.943 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.141 2.711 7.000 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.512 4.754 6.547 1.00 0.00 C ATOM 0 H LEU A 25 6.049 4.613 3.336 1.00 0.00 H new ATOM 0 HA LEU A 25 6.897 1.914 2.952 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.774 2.121 5.161 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.020 3.662 4.364 1.00 0.00 H new ATOM 0 HG LEU A 25 5.692 4.222 5.566 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.660 3.238 7.824 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.437 2.004 6.561 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.012 2.172 7.373 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.012 5.252 7.378 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.417 4.266 6.908 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.775 5.491 5.788 1.00 0.00 H new ATOM 379 N ASP A 26 4.091 2.464 4.536 1.00 0.00 N ATOM 380 CA ASP A 26 2.899 1.824 5.080 1.00 0.00 C ATOM 381 C ASP A 26 2.197 0.990 4.013 1.00 0.00 C ATOM 382 O ASP A 26 1.803 -0.150 4.260 1.00 0.00 O ATOM 383 CB ASP A 26 1.938 2.876 5.636 1.00 0.00 C ATOM 384 CG ASP A 26 2.341 3.355 7.017 1.00 0.00 C ATOM 385 OD1 ASP A 26 3.161 4.292 7.103 1.00 0.00 O ATOM 386 OD2 ASP A 26 1.838 2.791 8.011 1.00 0.00 O ATOM 0 H ASP A 26 4.022 3.478 4.449 1.00 0.00 H new ATOM 0 HA ASP A 26 3.208 1.162 5.889 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.902 3.727 4.956 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.932 2.459 5.678 1.00 0.00 H new ATOM 391 N VAL A 27 2.042 1.566 2.824 1.00 0.00 N ATOM 392 CA VAL A 27 1.388 0.875 1.720 1.00 0.00 C ATOM 393 C VAL A 27 2.068 -0.456 1.423 1.00 0.00 C ATOM 394 O VAL A 27 1.411 -1.493 1.326 1.00 0.00 O ATOM 395 CB VAL A 27 1.388 1.735 0.442 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.732 0.985 -0.707 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.687 3.062 0.692 1.00 0.00 C ATOM 0 H VAL A 27 2.361 2.509 2.602 1.00 0.00 H new ATOM 0 HA VAL A 27 0.358 0.692 2.027 1.00 0.00 H new ATOM 0 HB VAL A 27 2.422 1.943 0.166 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.741 1.609 -1.601 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.282 0.064 -0.901 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.298 0.744 -0.443 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.697 3.656 -0.222 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.344 2.878 0.994 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.205 3.604 1.483 1.00 0.00 H new ATOM 407 N ASP A 28 3.388 -0.421 1.280 1.00 0.00 N ATOM 408 CA ASP A 28 4.159 -1.626 0.996 1.00 0.00 C ATOM 409 C ASP A 28 4.054 -2.622 2.147 1.00 0.00 C ATOM 410 O ASP A 28 4.044 -3.834 1.932 1.00 0.00 O ATOM 411 CB ASP A 28 5.626 -1.271 0.744 1.00 0.00 C ATOM 412 CG ASP A 28 5.921 -1.041 -0.725 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.591 -1.925 -1.543 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.483 0.025 -1.057 1.00 0.00 O ATOM 0 H ASP A 28 3.947 0.429 1.356 1.00 0.00 H new ATOM 0 HA ASP A 28 3.746 -2.089 0.100 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.882 -0.374 1.308 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.261 -2.074 1.118 1.00 0.00 H new ATOM 419 N SER A 29 3.977 -2.102 3.367 1.00 0.00 N ATOM 420 CA SER A 29 3.878 -2.946 4.553 1.00 0.00 C ATOM 421 C SER A 29 2.697 -3.905 4.439 1.00 0.00 C ATOM 422 O SER A 29 2.841 -5.112 4.638 1.00 0.00 O ATOM 423 CB SER A 29 3.729 -2.084 5.807 1.00 0.00 C ATOM 424 OG SER A 29 4.302 -2.722 6.935 1.00 0.00 O ATOM 0 H SER A 29 3.981 -1.101 3.561 1.00 0.00 H new ATOM 0 HA SER A 29 4.794 -3.532 4.630 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.210 -1.119 5.648 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.673 -1.887 5.994 1.00 0.00 H new ATOM 0 HG SER A 29 4.195 -2.150 7.724 1.00 0.00 H new ATOM 430 N HIS A 30 1.528 -3.359 4.117 1.00 0.00 N ATOM 431 CA HIS A 30 0.321 -4.166 3.976 1.00 0.00 C ATOM 432 C HIS A 30 0.350 -4.967 2.678 1.00 0.00 C ATOM 433 O HIS A 30 -0.128 -6.100 2.624 1.00 0.00 O ATOM 434 CB HIS A 30 -0.920 -3.275 4.011 1.00 0.00 C ATOM 435 CG HIS A 30 -2.207 -4.035 3.912 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.154 -4.048 4.916 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.703 -4.810 2.920 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.175 -4.799 4.545 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.927 -5.273 3.338 1.00 0.00 N ATOM 0 H HIS A 30 1.391 -2.362 3.949 1.00 0.00 H new ATOM 0 HA HIS A 30 0.282 -4.865 4.812 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.918 -2.700 4.937 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.866 -2.559 3.191 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.226 -5.025 1.975 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.062 -4.993 5.130 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.544 -5.884 2.803 1.00 0.00 H new ATOM 447 N LEU A 31 0.913 -4.369 1.634 1.00 0.00 N ATOM 448 CA LEU A 31 1.005 -5.025 0.334 1.00 0.00 C ATOM 449 C LEU A 31 1.804 -6.321 0.434 1.00 0.00 C ATOM 450 O LEU A 31 1.611 -7.244 -0.358 1.00 0.00 O ATOM 451 CB LEU A 31 1.655 -4.090 -0.688 1.00 0.00 C ATOM 452 CG LEU A 31 0.741 -3.028 -1.300 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.521 -2.144 -2.261 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.437 -3.681 -2.009 1.00 0.00 C ATOM 0 H LEU A 31 1.313 -3.431 1.662 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.006 -5.266 0.005 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.494 -3.586 -0.208 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.067 -4.696 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 31 0.353 -2.403 -0.496 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.855 -1.394 -2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.330 -1.648 -1.724 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.938 -2.756 -3.061 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.076 -2.910 -2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.069 -4.331 -2.803 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.010 -4.271 -1.294 1.00 0.00 H new ATOM 466 N ALA A 32 2.700 -6.383 1.413 1.00 0.00 N ATOM 467 CA ALA A 32 3.526 -7.567 1.619 1.00 0.00 C ATOM 468 C ALA A 32 2.781 -8.620 2.432 1.00 0.00 C ATOM 469 O ALA A 32 2.887 -9.816 2.161 1.00 0.00 O ATOM 470 CB ALA A 32 4.829 -7.190 2.308 1.00 0.00 C ATOM 0 H ALA A 32 2.873 -5.628 2.076 1.00 0.00 H new ATOM 0 HA ALA A 32 3.756 -7.994 0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.435 -8.084 2.455 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.376 -6.479 1.689 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.611 -6.736 3.275 1.00 0.00 H new ATOM 476 N GLN A 33 2.030 -8.168 3.431 1.00 0.00 N ATOM 477 CA GLN A 33 1.270 -9.073 4.285 1.00 0.00 C ATOM 478 C GLN A 33 0.035 -9.597 3.560 1.00 0.00 C ATOM 479 O GLN A 33 -0.409 -10.705 3.851 1.00 0.00 O ATOM 480 CB GLN A 33 0.856 -8.363 5.576 1.00 0.00 C ATOM 481 CG GLN A 33 2.019 -8.070 6.509 1.00 0.00 C ATOM 482 CD GLN A 33 1.570 -7.786 7.930 1.00 0.00 C ATOM 483 OE1 GLN A 33 2.122 -8.329 8.887 1.00 0.00 O ATOM 484 NE2 GLN A 33 0.565 -6.931 8.073 1.00 0.00 N ATOM 0 H GLN A 33 1.932 -7.181 3.669 1.00 0.00 H new ATOM 0 HA GLN A 33 1.909 -9.920 4.534 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.360 -7.426 5.322 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.126 -8.979 6.101 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.702 -8.920 6.511 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.577 -7.214 6.130 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.137 -6.505 7.251 1.00 0.00 H new ATOM 0 HE22 GLN A 33 0.220 -6.700 9.005 1.00 0.00 H new ATOM 493 N CYS A 34 -0.487 -8.796 2.643 1.00 0.00 N ATOM 494 CA CYS A 34 -1.666 -9.191 1.888 1.00 0.00 C ATOM 495 C CYS A 34 -1.281 -10.349 0.967 1.00 0.00 C ATOM 496 O CYS A 34 -1.883 -11.423 0.980 1.00 0.00 O ATOM 497 CB CYS A 34 -2.260 -8.015 1.110 1.00 0.00 C ATOM 498 SG CYS A 34 -4.073 -8.210 0.970 1.00 0.00 S ATOM 0 H CYS A 34 -0.116 -7.876 2.405 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.447 -9.519 2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.025 -7.078 1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.814 -7.963 0.117 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.648 -7.056 1.139 1.00 0.00 H new ATOM 503 N LEU A 35 -0.255 -10.106 0.158 1.00 0.00 N ATOM 504 CA LEU A 35 0.234 -11.110 -0.781 1.00 0.00 C ATOM 505 C LEU A 35 0.725 -12.351 -0.044 1.00 0.00 C ATOM 506 O LEU A 35 0.690 -13.458 -0.581 1.00 0.00 O ATOM 507 CB LEU A 35 1.364 -10.530 -1.635 1.00 0.00 C ATOM 508 CG LEU A 35 2.772 -10.648 -1.054 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.419 -11.956 -1.484 1.00 0.00 C ATOM 510 CD2 LEU A 35 3.626 -9.464 -1.482 1.00 0.00 C ATOM 0 H LEU A 35 0.254 -9.223 0.133 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.593 -11.399 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.350 -11.026 -2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.153 -9.475 -1.813 1.00 0.00 H new ATOM 0 HG LEU A 35 2.697 -10.643 0.033 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.421 -12.023 -1.061 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.819 -12.793 -1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.481 -11.991 -2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.626 -9.565 -1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.693 -9.438 -2.570 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.172 -8.540 -1.124 1.00 0.00 H new