USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 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 171:sc= -1.3 USER MOD Set 1.2: A 18 CYS SG : rot -33:sc= -0.405 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.229 K(o=-8.3,f=-12) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.79! C(o=-8.3!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.123 X(o=-0.12,f=-0.044) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.219 -5.671 -7.418 1.00 0.00 N ATOM 122 CA PRO A 12 -9.327 -5.246 -8.817 1.00 0.00 C ATOM 123 C PRO A 12 -8.175 -4.340 -9.238 1.00 0.00 C ATOM 124 O PRO A 12 -7.532 -4.572 -10.262 1.00 0.00 O ATOM 125 CB PRO A 12 -10.652 -4.480 -8.854 1.00 0.00 C ATOM 126 CG PRO A 12 -10.851 -4.000 -7.457 1.00 0.00 C ATOM 127 CD PRO A 12 -10.251 -5.054 -6.568 1.00 0.00 C ATOM 0 HA PRO A 12 -9.289 -6.091 -9.504 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.609 -3.648 -9.556 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.472 -5.123 -9.172 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.365 -3.036 -7.302 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.910 -3.862 -7.239 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.821 -4.621 -5.665 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.997 -5.782 -6.249 1.00 0.00 H new ATOM 135 N TYR A 13 -7.920 -3.308 -8.441 1.00 0.00 N ATOM 136 CA TYR A 13 -6.846 -2.365 -8.733 1.00 0.00 C ATOM 137 C TYR A 13 -5.543 -2.802 -8.070 1.00 0.00 C ATOM 138 O TYR A 13 -5.533 -3.234 -6.918 1.00 0.00 O ATOM 139 CB TYR A 13 -7.228 -0.962 -8.257 1.00 0.00 C ATOM 140 CG TYR A 13 -8.629 -0.550 -8.649 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.891 -0.017 -9.905 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.689 -0.692 -7.763 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.169 0.361 -10.268 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.971 -0.318 -8.118 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.206 0.209 -9.371 1.00 0.00 C ATOM 146 OH TYR A 13 -12.481 0.584 -9.727 1.00 0.00 O ATOM 0 H TYR A 13 -8.442 -3.103 -7.589 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.695 -2.347 -9.812 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.136 -0.918 -7.172 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.519 -0.243 -8.667 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.082 0.104 -10.610 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.508 -1.102 -6.780 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.355 0.773 -11.249 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.785 -0.438 -7.418 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.093 0.410 -8.982 1.00 0.00 H new ATOM 156 N LYS A 14 -4.444 -2.686 -8.808 1.00 0.00 N ATOM 157 CA LYS A 14 -3.133 -3.066 -8.295 1.00 0.00 C ATOM 158 C LYS A 14 -2.059 -2.093 -8.771 1.00 0.00 C ATOM 159 O LYS A 14 -2.048 -1.685 -9.933 1.00 0.00 O ATOM 160 CB LYS A 14 -2.782 -4.488 -8.738 1.00 0.00 C ATOM 161 CG LYS A 14 -3.695 -5.551 -8.152 1.00 0.00 C ATOM 162 CD LYS A 14 -3.774 -6.774 -9.049 1.00 0.00 C ATOM 163 CE LYS A 14 -4.351 -7.972 -8.309 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.454 -9.169 -9.188 1.00 0.00 N ATOM 0 H LYS A 14 -4.435 -2.331 -9.764 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.172 -3.031 -7.206 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.827 -4.542 -9.826 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.753 -4.706 -8.450 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.329 -5.844 -7.168 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.693 -5.137 -8.011 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.392 -6.550 -9.918 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.779 -7.019 -9.420 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.722 -8.205 -7.450 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.338 -7.719 -7.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.851 -9.964 -8.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.074 -8.955 -9.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.509 -9.426 -9.537 1.00 0.00 H new ATOM 178 N CYS A 15 -1.157 -1.727 -7.868 1.00 0.00 N ATOM 179 CA CYS A 15 -0.077 -0.803 -8.196 1.00 0.00 C ATOM 180 C CYS A 15 0.873 -1.418 -9.219 1.00 0.00 C ATOM 181 O CYS A 15 0.921 -2.637 -9.384 1.00 0.00 O ATOM 182 CB CYS A 15 0.695 -0.419 -6.932 1.00 0.00 C ATOM 183 SG CYS A 15 1.827 0.991 -7.152 1.00 0.00 S ATOM 0 H CYS A 15 -1.152 -2.056 -6.902 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.519 0.094 -8.630 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.018 -0.179 -6.143 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.268 -1.282 -6.593 1.00 0.00 H new ATOM 0 HG CYS A 15 2.280 1.368 -5.994 1.00 0.00 H new ATOM 188 N VAL A 16 1.629 -0.566 -9.904 1.00 0.00 N ATOM 189 CA VAL A 16 2.579 -1.024 -10.910 1.00 0.00 C ATOM 190 C VAL A 16 4.013 -0.896 -10.410 1.00 0.00 C ATOM 191 O VAL A 16 4.926 -1.522 -10.948 1.00 0.00 O ATOM 192 CB VAL A 16 2.432 -0.232 -12.223 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.898 1.203 -12.036 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.205 -0.911 -13.344 1.00 0.00 C ATOM 0 H VAL A 16 1.602 0.446 -9.780 1.00 0.00 H new ATOM 0 HA VAL A 16 2.356 -2.074 -11.101 1.00 0.00 H new ATOM 0 HB VAL A 16 1.378 -0.213 -12.499 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.787 1.747 -12.974 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.296 1.683 -11.264 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.946 1.209 -11.735 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.090 -0.338 -14.264 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.261 -0.963 -13.078 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.819 -1.919 -13.494 1.00 0.00 H new ATOM 204 N GLU A 17 4.204 -0.082 -9.377 1.00 0.00 N ATOM 205 CA GLU A 17 5.528 0.128 -8.805 1.00 0.00 C ATOM 206 C GLU A 17 5.900 -1.012 -7.861 1.00 0.00 C ATOM 207 O GLU A 17 6.966 -1.615 -7.987 1.00 0.00 O ATOM 208 CB GLU A 17 5.579 1.461 -8.056 1.00 0.00 C ATOM 209 CG GLU A 17 5.358 2.670 -8.950 1.00 0.00 C ATOM 210 CD GLU A 17 3.897 3.065 -9.046 1.00 0.00 C ATOM 211 OE1 GLU A 17 3.260 3.242 -7.987 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.392 3.197 -10.180 1.00 0.00 O ATOM 0 H GLU A 17 3.459 0.443 -8.919 1.00 0.00 H new ATOM 0 HA GLU A 17 6.249 0.151 -9.622 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.822 1.457 -7.271 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.547 1.555 -7.564 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.934 3.512 -8.565 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.738 2.453 -9.948 1.00 0.00 H new ATOM 219 N CYS A 18 5.013 -1.302 -6.915 1.00 0.00 N ATOM 220 CA CYS A 18 5.247 -2.368 -5.948 1.00 0.00 C ATOM 221 C CYS A 18 4.341 -3.564 -6.228 1.00 0.00 C ATOM 222 O CYS A 18 4.749 -4.715 -6.075 1.00 0.00 O ATOM 223 CB CYS A 18 5.009 -1.857 -4.526 1.00 0.00 C ATOM 224 SG CYS A 18 3.374 -1.095 -4.273 1.00 0.00 S ATOM 0 H CYS A 18 4.125 -0.814 -6.797 1.00 0.00 H new ATOM 0 HA CYS A 18 6.284 -2.689 -6.043 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.122 -2.688 -3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.780 -1.127 -4.280 1.00 0.00 H new ATOM 0 HG CYS A 18 3.001 -0.495 -5.364 1.00 0.00 H new ATOM 229 N GLY A 19 3.109 -3.283 -6.641 1.00 0.00 N ATOM 230 CA GLY A 19 2.164 -4.344 -6.936 1.00 0.00 C ATOM 231 C GLY A 19 1.122 -4.512 -5.848 1.00 0.00 C ATOM 232 O GLY A 19 0.460 -5.547 -5.767 1.00 0.00 O ATOM 0 H GLY A 19 2.748 -2.339 -6.777 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.666 -4.130 -7.882 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.704 -5.282 -7.065 1.00 0.00 H new ATOM 236 N LYS A 20 0.976 -3.492 -5.009 1.00 0.00 N ATOM 237 CA LYS A 20 0.007 -3.530 -3.920 1.00 0.00 C ATOM 238 C LYS A 20 -1.418 -3.595 -4.461 1.00 0.00 C ATOM 239 O LYS A 20 -1.698 -3.115 -5.559 1.00 0.00 O ATOM 240 CB LYS A 20 0.168 -2.300 -3.024 1.00 0.00 C ATOM 241 CG LYS A 20 -0.371 -2.498 -1.617 1.00 0.00 C ATOM 242 CD LYS A 20 0.536 -3.397 -0.794 1.00 0.00 C ATOM 243 CE LYS A 20 1.691 -2.616 -0.186 1.00 0.00 C ATOM 244 NZ LYS A 20 1.345 -2.066 1.154 1.00 0.00 N ATOM 0 H LYS A 20 1.517 -2.629 -5.062 1.00 0.00 H new ATOM 0 HA LYS A 20 0.194 -4.428 -3.331 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.225 -2.039 -2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.344 -1.455 -3.485 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.470 -1.531 -1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.369 -2.934 -1.667 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.042 -3.871 -0.001 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.927 -4.196 -1.424 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.562 -3.265 -0.098 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.968 -1.800 -0.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.158 -1.541 1.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.530 -1.426 1.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.105 -2.846 1.798 1.00 0.00 H new ATOM 258 N GLY A 21 -2.316 -4.191 -3.682 1.00 0.00 N ATOM 259 CA GLY A 21 -3.701 -4.305 -4.100 1.00 0.00 C ATOM 260 C GLY A 21 -4.634 -3.465 -3.252 1.00 0.00 C ATOM 261 O GLY A 21 -4.562 -3.494 -2.023 1.00 0.00 O ATOM 0 H GLY A 21 -2.109 -4.597 -2.769 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.789 -3.999 -5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.008 -5.349 -4.047 1.00 0.00 H new ATOM 265 N TYR A 22 -5.511 -2.713 -3.907 1.00 0.00 N ATOM 266 CA TYR A 22 -6.460 -1.857 -3.205 1.00 0.00 C ATOM 267 C TYR A 22 -7.885 -2.116 -3.683 1.00 0.00 C ATOM 268 O TYR A 22 -8.163 -2.104 -4.883 1.00 0.00 O ATOM 269 CB TYR A 22 -6.100 -0.385 -3.412 1.00 0.00 C ATOM 270 CG TYR A 22 -4.890 0.060 -2.623 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.604 -0.182 -3.091 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.032 0.724 -1.411 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.495 0.221 -2.373 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.928 1.132 -0.687 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.662 0.879 -1.172 1.00 0.00 C ATOM 276 OH TYR A 22 -1.560 1.284 -0.454 1.00 0.00 O ATOM 0 H TYR A 22 -5.585 -2.679 -4.924 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.405 -2.092 -2.142 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.916 -0.210 -4.472 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.953 0.232 -3.131 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.469 -0.694 -4.032 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.022 0.925 -1.028 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.503 0.022 -2.750 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.056 1.646 0.254 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.851 1.733 0.367 1.00 0.00 H new ATOM 286 N LYS A 23 -8.786 -2.351 -2.736 1.00 0.00 N ATOM 287 CA LYS A 23 -10.184 -2.612 -3.057 1.00 0.00 C ATOM 288 C LYS A 23 -10.741 -1.532 -3.979 1.00 0.00 C ATOM 289 O LYS A 23 -11.453 -1.830 -4.939 1.00 0.00 O ATOM 290 CB LYS A 23 -11.019 -2.683 -1.776 1.00 0.00 C ATOM 291 CG LYS A 23 -10.604 -3.806 -0.841 1.00 0.00 C ATOM 292 CD LYS A 23 -11.145 -3.593 0.562 1.00 0.00 C ATOM 293 CE LYS A 23 -10.226 -4.199 1.612 1.00 0.00 C ATOM 294 NZ LYS A 23 -10.520 -3.675 2.975 1.00 0.00 N ATOM 0 H LYS A 23 -8.573 -2.366 -1.739 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.239 -3.571 -3.573 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.939 -1.733 -1.247 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.068 -2.812 -2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.966 -4.757 -1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.516 -3.869 -0.807 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.260 -2.526 0.750 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.136 -4.040 0.643 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.336 -5.283 1.608 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.189 -3.983 1.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.873 -4.112 3.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.391 -2.643 2.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.502 -3.904 3.230 1.00 0.00 H new ATOM 308 N ARG A 24 -10.412 -0.279 -3.683 1.00 0.00 N ATOM 309 CA ARG A 24 -10.880 0.844 -4.486 1.00 0.00 C ATOM 310 C ARG A 24 -9.707 1.572 -5.136 1.00 0.00 C ATOM 311 O ARG A 24 -8.660 1.762 -4.516 1.00 0.00 O ATOM 312 CB ARG A 24 -11.683 1.817 -3.621 1.00 0.00 C ATOM 313 CG ARG A 24 -12.158 3.050 -4.373 1.00 0.00 C ATOM 314 CD ARG A 24 -12.805 4.059 -3.437 1.00 0.00 C ATOM 315 NE ARG A 24 -13.833 4.848 -4.109 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.966 4.335 -4.576 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.214 3.039 -4.445 1.00 0.00 N ATOM 318 NH2 ARG A 24 -15.853 5.118 -5.176 1.00 0.00 N ATOM 0 H ARG A 24 -9.823 -0.016 -2.893 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.524 0.453 -5.273 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.548 1.296 -3.211 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.069 2.131 -2.776 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.314 3.514 -4.883 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.872 2.756 -5.142 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.246 3.536 -2.589 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.040 4.725 -3.037 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.673 5.848 -4.226 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.534 2.434 -3.985 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.085 2.647 -4.804 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.666 6.115 -5.279 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.722 4.723 -5.534 1.00 0.00 H new ATOM 332 N ARG A 25 -9.890 1.979 -6.388 1.00 0.00 N ATOM 333 CA ARG A 25 -8.848 2.685 -7.123 1.00 0.00 C ATOM 334 C ARG A 25 -8.398 3.931 -6.366 1.00 0.00 C ATOM 335 O ARG A 25 -7.221 4.078 -6.034 1.00 0.00 O ATOM 336 CB ARG A 25 -9.349 3.074 -8.515 1.00 0.00 C ATOM 337 CG ARG A 25 -8.233 3.345 -9.510 1.00 0.00 C ATOM 338 CD ARG A 25 -8.751 3.355 -10.939 1.00 0.00 C ATOM 339 NE ARG A 25 -7.729 3.787 -11.889 1.00 0.00 N ATOM 340 CZ ARG A 25 -7.986 4.094 -13.156 1.00 0.00 C ATOM 341 NH1 ARG A 25 -9.225 4.017 -13.622 1.00 0.00 N ATOM 342 NH2 ARG A 25 -7.002 4.479 -13.959 1.00 0.00 N ATOM 0 H ARG A 25 -10.751 1.832 -6.915 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.994 2.015 -7.226 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.982 2.275 -8.901 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.974 3.963 -8.432 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.768 4.304 -9.284 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.460 2.584 -9.407 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.096 2.356 -11.207 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.613 4.019 -11.007 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.765 3.857 -11.562 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.984 3.722 -13.007 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.420 4.253 -14.595 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.048 4.539 -13.604 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.200 4.715 -14.932 1.00 0.00 H new ATOM 356 N LEU A 26 -9.342 4.825 -6.095 1.00 0.00 N ATOM 357 CA LEU A 26 -9.044 6.060 -5.378 1.00 0.00 C ATOM 358 C LEU A 26 -7.961 5.832 -4.328 1.00 0.00 C ATOM 359 O LEU A 26 -7.031 6.628 -4.199 1.00 0.00 O ATOM 360 CB LEU A 26 -10.309 6.604 -4.711 1.00 0.00 C ATOM 361 CG LEU A 26 -10.290 8.088 -4.345 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.128 8.393 -3.412 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.207 8.946 -5.600 1.00 0.00 C ATOM 0 H LEU A 26 -10.321 4.718 -6.361 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.678 6.790 -6.099 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.153 6.426 -5.378 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.493 6.029 -3.804 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.219 8.326 -3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.131 9.454 -3.162 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.230 7.805 -2.500 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.189 8.139 -3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.195 9.999 -5.320 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.295 8.705 -6.146 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.072 8.749 -6.233 1.00 0.00 H new ATOM 375 N ASP A 27 -8.087 4.739 -3.584 1.00 0.00 N ATOM 376 CA ASP A 27 -7.117 4.404 -2.548 1.00 0.00 C ATOM 377 C ASP A 27 -5.717 4.265 -3.138 1.00 0.00 C ATOM 378 O ASP A 27 -4.777 4.929 -2.698 1.00 0.00 O ATOM 379 CB ASP A 27 -7.517 3.106 -1.844 1.00 0.00 C ATOM 380 CG ASP A 27 -6.943 3.004 -0.445 1.00 0.00 C ATOM 381 OD1 ASP A 27 -5.777 3.406 -0.253 1.00 0.00 O ATOM 382 OD2 ASP A 27 -7.659 2.522 0.457 1.00 0.00 O ATOM 0 H ASP A 27 -8.851 4.070 -3.679 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.107 5.215 -1.820 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.604 3.044 -1.793 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.177 2.256 -2.436 1.00 0.00 H new ATOM 387 N LEU A 28 -5.585 3.399 -4.137 1.00 0.00 N ATOM 388 CA LEU A 28 -4.299 3.172 -4.788 1.00 0.00 C ATOM 389 C LEU A 28 -3.789 4.450 -5.445 1.00 0.00 C ATOM 390 O LEU A 28 -2.626 4.822 -5.283 1.00 0.00 O ATOM 391 CB LEU A 28 -4.423 2.062 -5.833 1.00 0.00 C ATOM 392 CG LEU A 28 -3.281 1.962 -6.845 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.198 1.024 -6.336 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.805 1.494 -8.195 1.00 0.00 C ATOM 0 H LEU A 28 -6.352 2.843 -4.514 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.582 2.866 -4.026 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.505 1.108 -5.312 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.355 2.208 -6.380 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.844 2.953 -6.971 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.394 0.965 -7.069 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.803 1.402 -5.393 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.620 0.031 -6.180 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.979 1.428 -8.903 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.268 0.513 -8.086 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.544 2.205 -8.565 1.00 0.00 H new ATOM 406 N ASP A 29 -4.666 5.119 -6.186 1.00 0.00 N ATOM 407 CA ASP A 29 -4.305 6.358 -6.865 1.00 0.00 C ATOM 408 C ASP A 29 -3.564 7.300 -5.921 1.00 0.00 C ATOM 409 O ASP A 29 -2.652 8.017 -6.333 1.00 0.00 O ATOM 410 CB ASP A 29 -5.556 7.046 -7.414 1.00 0.00 C ATOM 411 CG ASP A 29 -5.869 6.630 -8.837 1.00 0.00 C ATOM 412 OD1 ASP A 29 -5.829 5.414 -9.122 1.00 0.00 O ATOM 413 OD2 ASP A 29 -6.153 7.519 -9.667 1.00 0.00 O ATOM 0 H ASP A 29 -5.632 4.824 -6.332 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.643 6.109 -7.694 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.407 6.810 -6.774 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.419 8.127 -7.377 1.00 0.00 H new ATOM 418 N PHE A 30 -3.962 7.292 -4.653 1.00 0.00 N ATOM 419 CA PHE A 30 -3.336 8.147 -3.651 1.00 0.00 C ATOM 420 C PHE A 30 -2.027 7.538 -3.157 1.00 0.00 C ATOM 421 O PHE A 30 -1.153 8.243 -2.651 1.00 0.00 O ATOM 422 CB PHE A 30 -4.287 8.366 -2.472 1.00 0.00 C ATOM 423 CG PHE A 30 -4.101 9.691 -1.790 1.00 0.00 C ATOM 424 CD1 PHE A 30 -3.122 9.856 -0.823 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.905 10.772 -2.115 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.948 11.075 -0.194 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.735 11.992 -1.490 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.756 12.144 -0.527 1.00 0.00 C ATOM 0 H PHE A 30 -4.714 6.704 -4.295 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.116 9.108 -4.116 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.315 8.290 -2.826 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.140 7.568 -1.744 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.488 9.023 -0.558 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.673 10.659 -2.866 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.181 11.191 0.557 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.367 12.827 -1.754 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.623 13.097 -0.036 1.00 0.00 H new ATOM 438 N HIS A 31 -1.899 6.224 -3.307 1.00 0.00 N ATOM 439 CA HIS A 31 -0.697 5.519 -2.877 1.00 0.00 C ATOM 440 C HIS A 31 0.477 5.834 -3.799 1.00 0.00 C ATOM 441 O HIS A 31 1.572 6.155 -3.336 1.00 0.00 O ATOM 442 CB HIS A 31 -0.947 4.011 -2.848 1.00 0.00 C ATOM 443 CG HIS A 31 0.290 3.194 -3.059 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.223 2.972 -2.068 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.745 2.543 -4.155 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.199 2.221 -2.546 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.933 1.946 -3.810 1.00 0.00 N ATOM 0 H HIS A 31 -2.613 5.626 -3.723 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.448 5.858 -1.871 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.390 3.743 -1.889 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.676 3.757 -3.618 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.168 3.331 -1.115 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.264 2.501 -5.121 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.067 1.888 -1.996 1.00 0.00 H new ATOM 455 N GLN A 32 0.241 5.739 -5.103 1.00 0.00 N ATOM 456 CA GLN A 32 1.280 6.013 -6.089 1.00 0.00 C ATOM 457 C GLN A 32 2.048 7.281 -5.733 1.00 0.00 C ATOM 458 O GLN A 32 3.213 7.437 -6.099 1.00 0.00 O ATOM 459 CB GLN A 32 0.666 6.149 -7.483 1.00 0.00 C ATOM 460 CG GLN A 32 0.285 4.818 -8.113 1.00 0.00 C ATOM 461 CD GLN A 32 -0.668 4.977 -9.281 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.511 5.875 -10.108 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.665 4.103 -9.354 1.00 0.00 N ATOM 0 H GLN A 32 -0.660 5.475 -5.502 1.00 0.00 H new ATOM 0 HA GLN A 32 1.978 5.175 -6.087 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.221 6.779 -7.420 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.374 6.660 -8.135 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.187 4.309 -8.452 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.175 4.181 -7.357 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.757 3.374 -8.646 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.339 4.160 -10.118 1.00 0.00 H new ATOM 472 N ARG A 33 1.388 8.185 -5.016 1.00 0.00 N ATOM 473 CA ARG A 33 2.008 9.441 -4.611 1.00 0.00 C ATOM 474 C ARG A 33 3.375 9.193 -3.979 1.00 0.00 C ATOM 475 O ARG A 33 4.343 9.894 -4.274 1.00 0.00 O ATOM 476 CB ARG A 33 1.106 10.186 -3.626 1.00 0.00 C ATOM 477 CG ARG A 33 -0.191 10.683 -4.243 1.00 0.00 C ATOM 478 CD ARG A 33 -1.038 11.437 -3.230 1.00 0.00 C ATOM 479 NE ARG A 33 -0.513 12.773 -2.964 1.00 0.00 N ATOM 480 CZ ARG A 33 0.414 13.030 -2.048 1.00 0.00 C ATOM 481 NH1 ARG A 33 0.915 12.047 -1.313 1.00 0.00 N ATOM 482 NH2 ARG A 33 0.841 14.273 -1.865 1.00 0.00 N ATOM 0 H ARG A 33 0.424 8.071 -4.704 1.00 0.00 H new ATOM 0 HA ARG A 33 2.144 10.054 -5.502 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.871 9.526 -2.791 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.653 11.036 -3.217 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.033 11.334 -5.088 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.757 9.837 -4.634 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.060 11.516 -3.600 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.079 10.872 -2.299 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.878 13.552 -3.512 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.589 11.090 -1.450 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.627 12.247 -0.610 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.457 15.032 -2.428 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.553 14.469 -1.161 1.00 0.00 H new ATOM 496 N VAL A 34 3.445 8.192 -3.108 1.00 0.00 N ATOM 497 CA VAL A 34 4.693 7.852 -2.434 1.00 0.00 C ATOM 498 C VAL A 34 5.760 7.427 -3.436 1.00 0.00 C ATOM 499 O VAL A 34 6.948 7.686 -3.241 1.00 0.00 O ATOM 500 CB VAL A 34 4.487 6.720 -1.410 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.439 7.116 -0.380 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.093 5.430 -2.114 1.00 0.00 C ATOM 0 H VAL A 34 2.653 7.602 -2.852 1.00 0.00 H new ATOM 0 HA VAL A 34 5.025 8.749 -1.912 1.00 0.00 H new ATOM 0 HB VAL A 34 5.429 6.550 -0.888 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.307 6.304 0.335 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.766 8.013 0.146 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.492 7.315 -0.882 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.952 4.641 -1.375 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.164 5.584 -2.663 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.881 5.139 -2.809 1.00 0.00 H new ATOM 512 N HIS A 35 5.329 6.773 -4.510 1.00 0.00 N ATOM 513 CA HIS A 35 6.248 6.313 -5.545 1.00 0.00 C ATOM 514 C HIS A 35 6.794 7.489 -6.349 1.00 0.00 C ATOM 515 O HIS A 35 7.963 7.502 -6.737 1.00 0.00 O ATOM 516 CB HIS A 35 5.547 5.325 -6.477 1.00 0.00 C ATOM 517 CG HIS A 35 5.402 3.953 -5.896 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.479 3.145 -5.596 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.298 3.246 -5.557 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.043 2.001 -5.100 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.723 2.037 -5.066 1.00 0.00 N ATOM 0 H HIS A 35 4.349 6.550 -4.686 1.00 0.00 H new ATOM 0 HA HIS A 35 7.083 5.810 -5.057 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.559 5.712 -6.726 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.107 5.258 -7.410 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.273 3.573 -5.655 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.661 1.176 -4.777 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.118 1.288 -4.730 1.00 0.00 H new ATOM 529 N THR A 36 5.941 8.478 -6.597 1.00 0.00 N ATOM 530 CA THR A 36 6.337 9.657 -7.356 1.00 0.00 C ATOM 531 C THR A 36 6.837 10.763 -6.433 1.00 0.00 C ATOM 532 O THR A 36 6.133 11.187 -5.517 1.00 0.00 O ATOM 533 CB THR A 36 5.169 10.200 -8.201 1.00 0.00 C ATOM 534 OG1 THR A 36 5.576 11.382 -8.898 1.00 0.00 O ATOM 535 CG2 THR A 36 3.965 10.511 -7.324 1.00 0.00 C ATOM 0 H THR A 36 4.971 8.485 -6.283 1.00 0.00 H new ATOM 0 HA THR A 36 7.144 9.348 -8.020 1.00 0.00 H new ATOM 0 HB THR A 36 4.885 9.434 -8.922 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.828 11.720 -9.434 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.153 10.893 -7.943 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.639 9.602 -6.818 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.239 11.261 -6.582 1.00 0.00 H new