USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 15 CYS SG : rot 160:sc= 0.802 USER MOD Set 1.2: A 18 CYS SG : rot -48:sc= -0.111 USER MOD Set 1.3: A 22 TYR OH : rot 10:sc= 0.0581 USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.504 K(o=-5,f=-7.7) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -6.21! C(o=-5!,f=-7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.199) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0803 F(o=-0.61,f=-0.08) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.081 -5.739 -7.046 1.00 0.00 N ATOM 122 CA PRO A 12 -9.313 -5.309 -8.428 1.00 0.00 C ATOM 123 C PRO A 12 -8.196 -4.411 -8.950 1.00 0.00 C ATOM 124 O PRO A 12 -7.659 -4.640 -10.034 1.00 0.00 O ATOM 125 CB PRO A 12 -10.628 -4.530 -8.341 1.00 0.00 C ATOM 126 CG PRO A 12 -10.694 -4.053 -6.931 1.00 0.00 C ATOM 127 CD PRO A 12 -10.025 -5.115 -6.103 1.00 0.00 C ATOM 0 HA PRO A 12 -9.346 -6.153 -9.118 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.641 -3.695 -9.042 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.480 -5.164 -8.585 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.188 -3.094 -6.819 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.727 -3.906 -6.617 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.510 -4.688 -5.242 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.745 -5.837 -5.718 1.00 0.00 H new ATOM 135 N TYR A 13 -7.852 -3.390 -8.174 1.00 0.00 N ATOM 136 CA TYR A 13 -6.800 -2.457 -8.560 1.00 0.00 C ATOM 137 C TYR A 13 -5.485 -2.802 -7.867 1.00 0.00 C ATOM 138 O TYR A 13 -5.461 -3.125 -6.679 1.00 0.00 O ATOM 139 CB TYR A 13 -7.210 -1.024 -8.217 1.00 0.00 C ATOM 140 CG TYR A 13 -8.607 -0.668 -8.673 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.846 -0.237 -9.972 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.687 -0.763 -7.804 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.121 0.090 -10.392 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.965 -0.440 -8.217 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.177 -0.014 -9.511 1.00 0.00 C ATOM 146 OH TYR A 13 -12.449 0.310 -9.925 1.00 0.00 O ATOM 0 H TYR A 13 -8.286 -3.187 -7.274 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.654 -2.538 -9.637 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.142 -0.884 -7.138 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.501 -0.333 -8.673 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.022 -0.156 -10.665 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.525 -1.095 -6.789 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.290 0.425 -11.405 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.794 -0.521 -7.530 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.077 0.181 -9.184 1.00 0.00 H new ATOM 156 N LYS A 14 -4.391 -2.728 -8.618 1.00 0.00 N ATOM 157 CA LYS A 14 -3.071 -3.030 -8.079 1.00 0.00 C ATOM 158 C LYS A 14 -2.040 -2.017 -8.567 1.00 0.00 C ATOM 159 O LYS A 14 -2.120 -1.527 -9.694 1.00 0.00 O ATOM 160 CB LYS A 14 -2.643 -4.443 -8.481 1.00 0.00 C ATOM 161 CG LYS A 14 -3.583 -5.527 -7.984 1.00 0.00 C ATOM 162 CD LYS A 14 -4.677 -5.824 -8.997 1.00 0.00 C ATOM 163 CE LYS A 14 -4.293 -6.977 -9.911 1.00 0.00 C ATOM 164 NZ LYS A 14 -3.636 -6.499 -11.160 1.00 0.00 N ATOM 0 H LYS A 14 -4.393 -2.461 -9.602 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.128 -2.970 -6.992 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.579 -4.499 -9.568 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.643 -4.635 -8.093 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.017 -6.436 -7.782 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.033 -5.215 -7.042 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.602 -6.066 -8.474 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.872 -4.934 -9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.620 -7.652 -9.382 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.184 -7.551 -10.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.589 -7.278 -11.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.186 -5.714 -11.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.674 -6.171 -10.942 1.00 0.00 H new ATOM 178 N CYS A 15 -1.070 -1.708 -7.712 1.00 0.00 N ATOM 179 CA CYS A 15 -0.022 -0.755 -8.056 1.00 0.00 C ATOM 180 C CYS A 15 0.880 -1.310 -9.155 1.00 0.00 C ATOM 181 O CYS A 15 0.945 -2.521 -9.367 1.00 0.00 O ATOM 182 CB CYS A 15 0.813 -0.414 -6.820 1.00 0.00 C ATOM 183 SG CYS A 15 1.894 1.037 -7.029 1.00 0.00 S ATOM 0 H CYS A 15 -0.989 -2.104 -6.776 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.499 0.153 -8.426 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.142 -0.236 -5.980 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.427 -1.276 -6.560 1.00 0.00 H new ATOM 0 HG CYS A 15 2.220 1.507 -5.862 1.00 0.00 H new ATOM 188 N VAL A 16 1.574 -0.416 -9.851 1.00 0.00 N ATOM 189 CA VAL A 16 2.473 -0.816 -10.927 1.00 0.00 C ATOM 190 C VAL A 16 3.932 -0.689 -10.501 1.00 0.00 C ATOM 191 O VAL A 16 4.826 -1.239 -11.142 1.00 0.00 O ATOM 192 CB VAL A 16 2.245 0.031 -12.193 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.700 1.464 -11.967 1.00 0.00 C ATOM 194 CG2 VAL A 16 2.966 -0.585 -13.383 1.00 0.00 C ATOM 0 H VAL A 16 1.531 0.590 -9.689 1.00 0.00 H new ATOM 0 HA VAL A 16 2.252 -1.860 -11.152 1.00 0.00 H new ATOM 0 HB VAL A 16 1.177 0.045 -12.412 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.531 2.047 -12.873 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.134 1.900 -11.144 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.762 1.474 -11.722 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.794 0.026 -14.269 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.035 -0.632 -13.176 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.586 -1.592 -13.557 1.00 0.00 H new ATOM 204 N GLU A 17 4.163 0.040 -9.413 1.00 0.00 N ATOM 205 CA GLU A 17 5.514 0.239 -8.901 1.00 0.00 C ATOM 206 C GLU A 17 5.941 -0.934 -8.023 1.00 0.00 C ATOM 207 O GLU A 17 7.026 -1.491 -8.197 1.00 0.00 O ATOM 208 CB GLU A 17 5.594 1.542 -8.104 1.00 0.00 C ATOM 209 CG GLU A 17 5.334 2.784 -8.940 1.00 0.00 C ATOM 210 CD GLU A 17 6.299 2.917 -10.102 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.469 2.506 -9.953 1.00 0.00 O ATOM 212 OE2 GLU A 17 5.884 3.432 -11.162 1.00 0.00 O ATOM 0 H GLU A 17 3.433 0.502 -8.870 1.00 0.00 H new ATOM 0 HA GLU A 17 6.192 0.300 -9.752 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.871 1.505 -7.289 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.582 1.620 -7.650 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.313 2.754 -9.322 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.411 3.667 -8.306 1.00 0.00 H new ATOM 219 N CYS A 18 5.082 -1.303 -7.080 1.00 0.00 N ATOM 220 CA CYS A 18 5.369 -2.409 -6.173 1.00 0.00 C ATOM 221 C CYS A 18 4.485 -3.612 -6.486 1.00 0.00 C ATOM 222 O CYS A 18 4.931 -4.757 -6.423 1.00 0.00 O ATOM 223 CB CYS A 18 5.160 -1.972 -4.722 1.00 0.00 C ATOM 224 SG CYS A 18 3.520 -1.252 -4.390 1.00 0.00 S ATOM 0 H CYS A 18 4.180 -0.853 -6.923 1.00 0.00 H new ATOM 0 HA CYS A 18 6.410 -2.700 -6.312 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.305 -2.833 -4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.925 -1.241 -4.460 1.00 0.00 H new ATOM 0 HG CYS A 18 3.240 -0.371 -5.304 1.00 0.00 H new ATOM 229 N GLY A 19 3.227 -3.344 -6.825 1.00 0.00 N ATOM 230 CA GLY A 19 2.300 -4.415 -7.143 1.00 0.00 C ATOM 231 C GLY A 19 1.281 -4.644 -6.045 1.00 0.00 C ATOM 232 O GLY A 19 0.702 -5.726 -5.940 1.00 0.00 O ATOM 0 H GLY A 19 2.834 -2.405 -6.885 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.782 -4.179 -8.072 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.858 -5.336 -7.314 1.00 0.00 H new ATOM 236 N LYS A 20 1.061 -3.625 -5.221 1.00 0.00 N ATOM 237 CA LYS A 20 0.105 -3.719 -4.124 1.00 0.00 C ATOM 238 C LYS A 20 -1.313 -3.907 -4.653 1.00 0.00 C ATOM 239 O LYS A 20 -1.524 -4.047 -5.857 1.00 0.00 O ATOM 240 CB LYS A 20 0.173 -2.464 -3.252 1.00 0.00 C ATOM 241 CG LYS A 20 1.222 -2.542 -2.155 1.00 0.00 C ATOM 242 CD LYS A 20 0.781 -3.460 -1.027 1.00 0.00 C ATOM 243 CE LYS A 20 1.973 -4.110 -0.341 1.00 0.00 C ATOM 244 NZ LYS A 20 1.557 -4.934 0.829 1.00 0.00 N ATOM 0 H LYS A 20 1.533 -2.723 -5.292 1.00 0.00 H new ATOM 0 HA LYS A 20 0.367 -4.588 -3.520 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.385 -1.603 -3.885 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.803 -2.294 -2.798 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.161 -2.903 -2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.412 -1.544 -1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.205 -2.891 -0.297 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.121 -4.232 -1.422 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.506 -4.737 -1.056 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.669 -3.338 -0.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.397 -5.360 1.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.070 -4.331 1.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.913 -5.687 0.512 1.00 0.00 H new ATOM 258 N GLY A 21 -2.284 -3.907 -3.745 1.00 0.00 N ATOM 259 CA GLY A 21 -3.670 -4.077 -4.140 1.00 0.00 C ATOM 260 C GLY A 21 -4.617 -3.237 -3.306 1.00 0.00 C ATOM 261 O GLY A 21 -4.507 -3.196 -2.081 1.00 0.00 O ATOM 0 H GLY A 21 -2.135 -3.792 -2.742 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.781 -3.809 -5.191 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.945 -5.128 -4.048 1.00 0.00 H new ATOM 265 N TYR A 22 -5.550 -2.564 -3.972 1.00 0.00 N ATOM 266 CA TYR A 22 -6.518 -1.718 -3.285 1.00 0.00 C ATOM 267 C TYR A 22 -7.933 -1.991 -3.785 1.00 0.00 C ATOM 268 O TYR A 22 -8.186 -2.010 -4.990 1.00 0.00 O ATOM 269 CB TYR A 22 -6.170 -0.242 -3.486 1.00 0.00 C ATOM 270 CG TYR A 22 -4.937 0.199 -2.729 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.665 -0.036 -3.237 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.045 0.851 -1.507 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.537 0.364 -2.548 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.922 1.256 -0.812 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.670 1.010 -1.336 1.00 0.00 C ATOM 276 OH TYR A 22 -1.548 1.411 -0.648 1.00 0.00 O ATOM 0 H TYR A 22 -5.656 -2.588 -4.986 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.477 -1.953 -2.221 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.020 -0.055 -4.549 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.017 0.368 -3.171 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.557 -0.540 -4.186 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.024 1.045 -1.093 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.556 0.172 -2.956 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.024 1.762 0.136 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.759 1.308 -1.220 1.00 0.00 H new ATOM 286 N LYS A 23 -8.853 -2.202 -2.851 1.00 0.00 N ATOM 287 CA LYS A 23 -10.245 -2.473 -3.193 1.00 0.00 C ATOM 288 C LYS A 23 -10.800 -1.388 -4.111 1.00 0.00 C ATOM 289 O LYS A 23 -11.483 -1.682 -5.092 1.00 0.00 O ATOM 290 CB LYS A 23 -11.095 -2.568 -1.925 1.00 0.00 C ATOM 291 CG LYS A 23 -10.954 -1.366 -1.007 1.00 0.00 C ATOM 292 CD LYS A 23 -11.163 -1.748 0.449 1.00 0.00 C ATOM 293 CE LYS A 23 -12.633 -1.690 0.835 1.00 0.00 C ATOM 294 NZ LYS A 23 -13.023 -0.340 1.329 1.00 0.00 N ATOM 0 H LYS A 23 -8.660 -2.191 -1.849 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.285 -3.426 -3.720 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.142 -2.678 -2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.816 -3.468 -1.377 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.964 -0.927 -1.130 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.679 -0.603 -1.291 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.780 -2.754 0.621 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.591 -1.076 1.088 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.246 -1.952 -0.027 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.835 -2.432 1.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.032 -0.341 1.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.456 -0.100 2.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.854 0.365 0.583 1.00 0.00 H new ATOM 308 N ARG A 24 -10.501 -0.135 -3.785 1.00 0.00 N ATOM 309 CA ARG A 24 -10.971 0.994 -4.580 1.00 0.00 C ATOM 310 C ARG A 24 -9.802 1.713 -5.247 1.00 0.00 C ATOM 311 O ARG A 24 -8.803 2.028 -4.599 1.00 0.00 O ATOM 312 CB ARG A 24 -11.753 1.973 -3.703 1.00 0.00 C ATOM 313 CG ARG A 24 -12.221 3.214 -4.444 1.00 0.00 C ATOM 314 CD ARG A 24 -13.041 4.124 -3.544 1.00 0.00 C ATOM 315 NE ARG A 24 -14.454 3.753 -3.532 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.970 2.851 -2.705 1.00 0.00 C ATOM 317 NH1 ARG A 24 -14.193 2.231 -1.827 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.265 2.567 -2.755 1.00 0.00 N ATOM 0 H ARG A 24 -9.936 0.124 -2.976 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.630 0.609 -5.358 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.620 1.461 -3.285 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.127 2.276 -2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.357 3.759 -4.825 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.818 2.920 -5.307 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.646 4.081 -2.529 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.940 5.155 -3.882 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.078 4.212 -4.195 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.197 2.447 -1.786 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.592 1.539 -1.193 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.866 3.042 -3.429 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.660 1.874 -2.119 1.00 0.00 H new ATOM 332 N ARG A 25 -9.933 1.969 -6.544 1.00 0.00 N ATOM 333 CA ARG A 25 -8.887 2.649 -7.299 1.00 0.00 C ATOM 334 C ARG A 25 -8.461 3.936 -6.598 1.00 0.00 C ATOM 335 O ARG A 25 -7.274 4.165 -6.364 1.00 0.00 O ATOM 336 CB ARG A 25 -9.372 2.963 -8.715 1.00 0.00 C ATOM 337 CG ARG A 25 -8.462 3.915 -9.474 1.00 0.00 C ATOM 338 CD ARG A 25 -8.648 3.783 -10.977 1.00 0.00 C ATOM 339 NE ARG A 25 -9.678 4.686 -11.483 1.00 0.00 N ATOM 340 CZ ARG A 25 -10.975 4.397 -11.478 1.00 0.00 C ATOM 341 NH1 ARG A 25 -11.397 3.237 -10.996 1.00 0.00 N ATOM 342 NH2 ARG A 25 -11.852 5.271 -11.955 1.00 0.00 N ATOM 0 H ARG A 25 -10.753 1.716 -7.095 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.025 1.984 -7.357 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.458 2.032 -9.275 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.371 3.395 -8.660 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.671 4.940 -9.169 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.423 3.711 -9.215 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.703 3.993 -11.479 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.916 2.755 -11.220 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.386 5.587 -11.861 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.726 2.563 -10.628 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.393 3.018 -10.993 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.531 6.165 -12.326 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.847 5.049 -11.951 1.00 0.00 H new ATOM 356 N LEU A 26 -9.438 4.774 -6.268 1.00 0.00 N ATOM 357 CA LEU A 26 -9.165 6.039 -5.595 1.00 0.00 C ATOM 358 C LEU A 26 -8.091 5.867 -4.526 1.00 0.00 C ATOM 359 O LEU A 26 -7.154 6.661 -4.439 1.00 0.00 O ATOM 360 CB LEU A 26 -10.445 6.590 -4.963 1.00 0.00 C ATOM 361 CG LEU A 26 -10.431 8.077 -4.608 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.249 8.400 -3.707 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.391 8.927 -5.869 1.00 0.00 C ATOM 0 H LEU A 26 -10.425 4.600 -6.455 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.800 6.746 -6.340 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.272 6.408 -5.649 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.652 6.022 -4.056 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.348 8.310 -4.067 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.256 9.463 -3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.322 7.818 -2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.321 8.151 -4.221 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.382 9.982 -5.596 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.492 8.691 -6.438 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.271 8.717 -6.477 1.00 0.00 H new ATOM 375 N ASP A 27 -8.232 4.824 -3.715 1.00 0.00 N ATOM 376 CA ASP A 27 -7.272 4.544 -2.654 1.00 0.00 C ATOM 377 C ASP A 27 -5.864 4.389 -3.221 1.00 0.00 C ATOM 378 O ASP A 27 -4.932 5.070 -2.792 1.00 0.00 O ATOM 379 CB ASP A 27 -7.672 3.278 -1.895 1.00 0.00 C ATOM 380 CG ASP A 27 -9.038 3.398 -1.247 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.868 4.180 -1.755 1.00 0.00 O ATOM 382 OD2 ASP A 27 -9.275 2.711 -0.232 1.00 0.00 O ATOM 0 H ASP A 27 -9.003 4.158 -3.772 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.275 5.388 -1.964 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.672 2.431 -2.581 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.927 3.067 -1.128 1.00 0.00 H new ATOM 387 N LEU A 28 -5.718 3.489 -4.187 1.00 0.00 N ATOM 388 CA LEU A 28 -4.423 3.242 -4.813 1.00 0.00 C ATOM 389 C LEU A 28 -3.868 4.519 -5.436 1.00 0.00 C ATOM 390 O LEU A 28 -2.703 4.864 -5.236 1.00 0.00 O ATOM 391 CB LEU A 28 -4.550 2.154 -5.880 1.00 0.00 C ATOM 392 CG LEU A 28 -3.382 2.036 -6.861 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.341 1.060 -6.336 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.879 1.603 -8.232 1.00 0.00 C ATOM 0 H LEU A 28 -6.480 2.918 -4.554 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.731 2.906 -4.041 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.676 1.194 -5.379 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.461 2.337 -6.451 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.914 3.016 -6.959 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.518 0.989 -7.047 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.963 1.413 -5.377 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.795 0.078 -6.208 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.035 1.524 -8.917 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.372 0.634 -8.151 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.587 2.340 -8.612 1.00 0.00 H new ATOM 406 N ASP A 29 -4.710 5.218 -6.190 1.00 0.00 N ATOM 407 CA ASP A 29 -4.305 6.458 -6.840 1.00 0.00 C ATOM 408 C ASP A 29 -3.534 7.352 -5.873 1.00 0.00 C ATOM 409 O ASP A 29 -2.588 8.037 -6.264 1.00 0.00 O ATOM 410 CB ASP A 29 -5.529 7.202 -7.375 1.00 0.00 C ATOM 411 CG ASP A 29 -5.153 8.392 -8.237 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.605 8.176 -9.338 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.407 9.538 -7.810 1.00 0.00 O ATOM 0 H ASP A 29 -5.677 4.946 -6.366 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.650 6.205 -7.674 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.142 6.515 -7.958 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.139 7.542 -6.538 1.00 0.00 H new ATOM 418 N PHE A 30 -3.946 7.341 -4.610 1.00 0.00 N ATOM 419 CA PHE A 30 -3.295 8.152 -3.587 1.00 0.00 C ATOM 420 C PHE A 30 -2.006 7.491 -3.107 1.00 0.00 C ATOM 421 O PHE A 30 -1.095 8.161 -2.620 1.00 0.00 O ATOM 422 CB PHE A 30 -4.240 8.372 -2.404 1.00 0.00 C ATOM 423 CG PHE A 30 -3.945 9.623 -1.626 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.817 9.706 -0.824 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.794 10.715 -1.695 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.542 10.855 -0.107 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.524 11.867 -0.981 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.398 11.936 -0.185 1.00 0.00 C ATOM 0 H PHE A 30 -4.727 6.780 -4.270 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.045 9.117 -4.028 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.265 8.415 -2.771 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.177 7.514 -1.735 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.145 8.863 -0.759 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.678 10.666 -2.314 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.659 10.907 0.513 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.193 12.712 -1.046 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.187 12.834 0.376 1.00 0.00 H new ATOM 438 N HIS A 31 -1.938 6.170 -3.246 1.00 0.00 N ATOM 439 CA HIS A 31 -0.761 5.417 -2.827 1.00 0.00 C ATOM 440 C HIS A 31 0.416 5.686 -3.759 1.00 0.00 C ATOM 441 O HIS A 31 1.537 5.917 -3.306 1.00 0.00 O ATOM 442 CB HIS A 31 -1.072 3.921 -2.797 1.00 0.00 C ATOM 443 CG HIS A 31 0.130 3.055 -3.019 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.016 2.725 -2.014 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.591 2.449 -4.138 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.970 1.955 -2.507 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.734 1.772 -3.793 1.00 0.00 N ATOM 0 H HIS A 31 -2.684 5.600 -3.645 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.488 5.744 -1.824 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.518 3.670 -1.834 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.817 3.698 -3.561 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.946 3.028 -1.043 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.143 2.490 -5.120 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.801 1.545 -1.952 1.00 0.00 H new ATOM 455 N GLN A 32 0.153 5.654 -5.061 1.00 0.00 N ATOM 456 CA GLN A 32 1.192 5.893 -6.056 1.00 0.00 C ATOM 457 C GLN A 32 2.010 7.131 -5.703 1.00 0.00 C ATOM 458 O GLN A 32 3.160 7.268 -6.120 1.00 0.00 O ATOM 459 CB GLN A 32 0.571 6.056 -7.444 1.00 0.00 C ATOM 460 CG GLN A 32 0.131 4.743 -8.072 1.00 0.00 C ATOM 461 CD GLN A 32 -0.864 4.939 -9.198 1.00 0.00 C ATOM 462 OE1 GLN A 32 -1.865 4.069 -9.263 1.00 0.00 O flip ATOM 463 NE2 GLN A 32 -0.735 5.863 -10.002 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.770 5.465 -5.452 1.00 0.00 H new ATOM 0 HA GLN A 32 1.858 5.030 -6.063 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.290 6.721 -7.372 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.293 6.540 -8.102 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.006 4.216 -8.453 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.314 4.109 -7.305 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.050 6.509 -9.915 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.413 5.982 -10.755 1.00 0.00 H new ATOM 472 N ARG A 33 1.408 8.031 -4.932 1.00 0.00 N ATOM 473 CA ARG A 33 2.079 9.259 -4.525 1.00 0.00 C ATOM 474 C ARG A 33 3.406 8.951 -3.837 1.00 0.00 C ATOM 475 O ARG A 33 4.402 9.644 -4.046 1.00 0.00 O ATOM 476 CB ARG A 33 1.183 10.069 -3.586 1.00 0.00 C ATOM 477 CG ARG A 33 -0.017 10.695 -4.279 1.00 0.00 C ATOM 478 CD ARG A 33 -0.914 11.423 -3.291 1.00 0.00 C ATOM 479 NE ARG A 33 -0.249 12.581 -2.699 1.00 0.00 N ATOM 480 CZ ARG A 33 -0.896 13.562 -2.079 1.00 0.00 C ATOM 481 NH1 ARG A 33 -2.217 13.525 -1.970 1.00 0.00 N ATOM 482 NH2 ARG A 33 -0.221 14.582 -1.565 1.00 0.00 N ATOM 0 H ARG A 33 0.457 7.932 -4.577 1.00 0.00 H new ATOM 0 HA ARG A 33 2.280 9.846 -5.421 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.831 9.420 -2.784 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.776 10.857 -3.122 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.326 11.393 -5.043 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.589 9.920 -4.789 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.823 11.747 -3.797 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.216 10.735 -2.501 1.00 0.00 H new ATOM 0 HE ARG A 33 0.767 12.640 -2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.739 12.742 -2.363 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.711 14.280 -1.493 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.795 14.613 -1.646 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.718 15.335 -1.089 1.00 0.00 H new ATOM 496 N VAL A 34 3.412 7.906 -3.015 1.00 0.00 N ATOM 497 CA VAL A 34 4.616 7.505 -2.296 1.00 0.00 C ATOM 498 C VAL A 34 5.726 7.108 -3.263 1.00 0.00 C ATOM 499 O VAL A 34 6.908 7.163 -2.924 1.00 0.00 O ATOM 500 CB VAL A 34 4.335 6.329 -1.343 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.295 6.720 -0.304 1.00 0.00 C ATOM 502 CG2 VAL A 34 3.884 5.105 -2.126 1.00 0.00 C ATOM 0 H VAL A 34 2.597 7.322 -2.830 1.00 0.00 H new ATOM 0 HA VAL A 34 4.938 8.367 -1.712 1.00 0.00 H new ATOM 0 HB VAL A 34 5.259 6.078 -0.821 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.109 5.876 0.361 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.662 7.566 0.277 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.368 6.998 -0.804 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.690 4.283 -1.437 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.973 5.340 -2.676 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.666 4.813 -2.827 1.00 0.00 H new ATOM 512 N HIS A 35 5.337 6.707 -4.469 1.00 0.00 N ATOM 513 CA HIS A 35 6.300 6.301 -5.487 1.00 0.00 C ATOM 514 C HIS A 35 6.824 7.512 -6.253 1.00 0.00 C ATOM 515 O HIS A 35 7.933 7.490 -6.787 1.00 0.00 O ATOM 516 CB HIS A 35 5.660 5.308 -6.457 1.00 0.00 C ATOM 517 CG HIS A 35 5.475 3.939 -5.878 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.520 3.063 -5.669 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.359 3.297 -5.460 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.054 1.941 -5.151 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.745 2.057 -5.013 1.00 0.00 N ATOM 0 H HIS A 35 4.362 6.654 -4.765 1.00 0.00 H new ATOM 0 HA HIS A 35 7.139 5.819 -4.986 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.691 5.694 -6.772 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.280 5.235 -7.351 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.352 3.687 -5.475 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.643 1.076 -4.885 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.123 1.342 -4.636 1.00 0.00 H new ATOM 529 N THR A 36 6.019 8.569 -6.303 1.00 0.00 N ATOM 530 CA THR A 36 6.401 9.788 -7.004 1.00 0.00 C ATOM 531 C THR A 36 6.767 10.895 -6.023 1.00 0.00 C ATOM 532 O THR A 36 5.943 11.318 -5.213 1.00 0.00 O ATOM 533 CB THR A 36 5.269 10.285 -7.923 1.00 0.00 C ATOM 534 OG1 THR A 36 5.605 11.567 -8.465 1.00 0.00 O ATOM 535 CG2 THR A 36 3.956 10.379 -7.161 1.00 0.00 C ATOM 0 H THR A 36 5.098 8.605 -5.866 1.00 0.00 H new ATOM 0 HA THR A 36 7.272 9.543 -7.612 1.00 0.00 H new ATOM 0 HB THR A 36 5.149 9.568 -8.735 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.881 11.875 -9.049 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.171 10.732 -7.830 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.688 9.396 -6.775 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.066 11.077 -6.331 1.00 0.00 H new