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 178:sc= 0.35 USER MOD Set 1.2: A 18 CYS SG : rot -94:sc= -0.451 USER MOD Set 1.3: A 22 TYR OH : rot -9:sc= -0.772 USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.145 K(o=-5.5,f=-8) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -4.76! C(o=-5.5!,f=-10!) 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+ -156:sc= -0.0618 (180deg=-0.353) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0323 X(o=-0.032,f=-0.12) USER MOD Single : A 36 THR OG1 : rot -17:sc= 0.863 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.083 -6.098 -7.279 1.00 0.00 N ATOM 122 CA PRO A 12 -9.267 -5.614 -8.650 1.00 0.00 C ATOM 123 C PRO A 12 -8.175 -4.635 -9.071 1.00 0.00 C ATOM 124 O PRO A 12 -7.564 -4.789 -10.128 1.00 0.00 O ATOM 125 CB PRO A 12 -10.625 -4.909 -8.599 1.00 0.00 C ATOM 126 CG PRO A 12 -10.788 -4.506 -7.174 1.00 0.00 C ATOM 127 CD PRO A 12 -10.106 -5.571 -6.361 1.00 0.00 C ATOM 0 HA PRO A 12 -9.219 -6.424 -9.377 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.647 -4.043 -9.261 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.428 -5.573 -8.917 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.340 -3.529 -6.991 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.842 -4.428 -6.909 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.660 -5.161 -5.455 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.804 -6.348 -6.049 1.00 0.00 H new ATOM 135 N TYR A 13 -7.935 -3.630 -8.236 1.00 0.00 N ATOM 136 CA TYR A 13 -6.918 -2.625 -8.523 1.00 0.00 C ATOM 137 C TYR A 13 -5.573 -3.025 -7.924 1.00 0.00 C ATOM 138 O TYR A 13 -5.505 -3.542 -6.809 1.00 0.00 O ATOM 139 CB TYR A 13 -7.348 -1.263 -7.974 1.00 0.00 C ATOM 140 CG TYR A 13 -8.772 -0.893 -8.322 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.081 -0.320 -9.550 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.808 -1.114 -7.423 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.380 0.021 -9.872 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.110 -0.778 -7.737 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.391 -0.210 -8.962 1.00 0.00 C ATOM 146 OH TYR A 13 -12.687 0.128 -9.278 1.00 0.00 O ATOM 0 H TYR A 13 -8.430 -3.490 -7.356 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.807 -2.555 -9.605 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.237 -1.266 -6.890 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.677 -0.496 -8.361 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.292 -0.138 -10.265 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.591 -1.556 -6.462 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.603 0.466 -10.830 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.904 -0.959 -7.027 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.277 -0.101 -8.530 1.00 0.00 H new ATOM 156 N LYS A 14 -4.503 -2.782 -8.674 1.00 0.00 N ATOM 157 CA LYS A 14 -3.158 -3.114 -8.220 1.00 0.00 C ATOM 158 C LYS A 14 -2.153 -2.064 -8.682 1.00 0.00 C ATOM 159 O LYS A 14 -2.257 -1.537 -9.790 1.00 0.00 O ATOM 160 CB LYS A 14 -2.748 -4.493 -8.741 1.00 0.00 C ATOM 161 CG LYS A 14 -3.680 -5.611 -8.305 1.00 0.00 C ATOM 162 CD LYS A 14 -4.792 -5.835 -9.316 1.00 0.00 C ATOM 163 CE LYS A 14 -5.225 -7.293 -9.354 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.356 -8.107 -10.248 1.00 0.00 N ATOM 0 H LYS A 14 -4.542 -2.356 -9.600 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.163 -3.131 -7.130 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.713 -4.465 -9.830 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.739 -4.717 -8.395 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.111 -6.532 -8.178 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.113 -5.368 -7.335 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.646 -5.207 -9.064 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.453 -5.529 -10.306 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.197 -7.706 -8.346 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.258 -7.356 -9.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.684 -9.094 -10.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.402 -7.728 -11.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.374 -8.068 -9.907 1.00 0.00 H new ATOM 178 N CYS A 15 -1.180 -1.767 -7.828 1.00 0.00 N ATOM 179 CA CYS A 15 -0.155 -0.781 -8.149 1.00 0.00 C ATOM 180 C CYS A 15 0.796 -1.313 -9.217 1.00 0.00 C ATOM 181 O CYS A 15 0.944 -2.524 -9.384 1.00 0.00 O ATOM 182 CB CYS A 15 0.631 -0.404 -6.892 1.00 0.00 C ATOM 183 SG CYS A 15 1.694 1.062 -7.091 1.00 0.00 S ATOM 0 H CYS A 15 -1.079 -2.195 -6.908 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.651 0.108 -8.539 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.071 -0.223 -6.078 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.250 -1.251 -6.596 1.00 0.00 H new ATOM 0 HG CYS A 15 2.285 1.326 -5.964 1.00 0.00 H new ATOM 188 N VAL A 16 1.440 -0.399 -9.936 1.00 0.00 N ATOM 189 CA VAL A 16 2.378 -0.776 -10.987 1.00 0.00 C ATOM 190 C VAL A 16 3.819 -0.563 -10.539 1.00 0.00 C ATOM 191 O VAL A 16 4.754 -1.068 -11.161 1.00 0.00 O ATOM 192 CB VAL A 16 2.129 0.029 -12.277 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.432 1.503 -12.053 1.00 0.00 C ATOM 194 CG2 VAL A 16 2.962 -0.528 -13.421 1.00 0.00 C ATOM 0 H VAL A 16 1.329 0.607 -9.810 1.00 0.00 H new ATOM 0 HA VAL A 16 2.216 -1.834 -11.191 1.00 0.00 H new ATOM 0 HB VAL A 16 1.077 -0.064 -12.546 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.251 2.056 -12.975 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.788 1.891 -11.264 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.475 1.619 -11.759 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.774 0.052 -14.324 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.020 -0.467 -13.164 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.690 -1.569 -13.596 1.00 0.00 H new ATOM 204 N GLU A 17 3.992 0.187 -9.455 1.00 0.00 N ATOM 205 CA GLU A 17 5.321 0.466 -8.924 1.00 0.00 C ATOM 206 C GLU A 17 5.816 -0.691 -8.061 1.00 0.00 C ATOM 207 O GLU A 17 6.968 -1.113 -8.170 1.00 0.00 O ATOM 208 CB GLU A 17 5.305 1.758 -8.103 1.00 0.00 C ATOM 209 CG GLU A 17 4.975 2.995 -8.922 1.00 0.00 C ATOM 210 CD GLU A 17 5.893 3.166 -10.116 1.00 0.00 C ATOM 211 OE1 GLU A 17 6.999 3.718 -9.941 1.00 0.00 O ATOM 212 OE2 GLU A 17 5.504 2.747 -11.227 1.00 0.00 O ATOM 0 H GLU A 17 3.229 0.612 -8.928 1.00 0.00 H new ATOM 0 HA GLU A 17 6.003 0.587 -9.766 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.575 1.659 -7.300 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.280 1.893 -7.634 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.943 2.933 -9.268 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.045 3.877 -8.285 1.00 0.00 H new ATOM 219 N CYS A 18 4.938 -1.200 -7.203 1.00 0.00 N ATOM 220 CA CYS A 18 5.285 -2.307 -6.321 1.00 0.00 C ATOM 221 C CYS A 18 4.373 -3.506 -6.568 1.00 0.00 C ATOM 222 O CYS A 18 4.813 -4.654 -6.522 1.00 0.00 O ATOM 223 CB CYS A 18 5.186 -1.871 -4.858 1.00 0.00 C ATOM 224 SG CYS A 18 3.572 -1.161 -4.401 1.00 0.00 S ATOM 0 H CYS A 18 3.981 -0.863 -7.100 1.00 0.00 H new ATOM 0 HA CYS A 18 6.312 -2.603 -6.537 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.386 -2.731 -4.219 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.965 -1.136 -4.656 1.00 0.00 H new ATOM 0 HG CYS A 18 3.618 0.133 -4.518 1.00 0.00 H new ATOM 229 N GLY A 19 3.099 -3.229 -6.832 1.00 0.00 N ATOM 230 CA GLY A 19 2.146 -4.294 -7.084 1.00 0.00 C ATOM 231 C GLY A 19 1.117 -4.424 -5.977 1.00 0.00 C ATOM 232 O GLY A 19 0.352 -5.387 -5.941 1.00 0.00 O ATOM 0 H GLY A 19 2.711 -2.287 -6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.637 -4.106 -8.029 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.680 -5.238 -7.192 1.00 0.00 H new ATOM 236 N LYS A 20 1.099 -3.452 -5.071 1.00 0.00 N ATOM 237 CA LYS A 20 0.158 -3.461 -3.958 1.00 0.00 C ATOM 238 C LYS A 20 -1.277 -3.588 -4.460 1.00 0.00 C ATOM 239 O LYS A 20 -1.556 -3.360 -5.636 1.00 0.00 O ATOM 240 CB LYS A 20 0.308 -2.185 -3.126 1.00 0.00 C ATOM 241 CG LYS A 20 0.017 -2.384 -1.649 1.00 0.00 C ATOM 242 CD LYS A 20 1.288 -2.663 -0.864 1.00 0.00 C ATOM 243 CE LYS A 20 1.557 -4.156 -0.751 1.00 0.00 C ATOM 244 NZ LYS A 20 0.554 -4.837 0.114 1.00 0.00 N ATOM 0 H LYS A 20 1.726 -2.648 -5.086 1.00 0.00 H new ATOM 0 HA LYS A 20 0.383 -4.324 -3.331 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.323 -1.805 -3.240 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.364 -1.423 -3.521 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.471 -1.494 -1.250 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.679 -3.213 -1.523 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.132 -2.176 -1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.203 -2.231 0.133 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.543 -4.604 -1.745 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.555 -4.315 -0.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.964 -5.713 0.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.287 -4.208 0.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.290 -5.067 -0.448 1.00 0.00 H new ATOM 258 N GLY A 21 -2.184 -3.952 -3.558 1.00 0.00 N ATOM 259 CA GLY A 21 -3.579 -4.102 -3.929 1.00 0.00 C ATOM 260 C GLY A 21 -4.496 -3.222 -3.102 1.00 0.00 C ATOM 261 O GLY A 21 -4.320 -3.097 -1.890 1.00 0.00 O ATOM 0 H GLY A 21 -1.978 -4.145 -2.578 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.700 -3.857 -4.984 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.874 -5.144 -3.808 1.00 0.00 H new ATOM 265 N TYR A 22 -5.476 -2.611 -3.757 1.00 0.00 N ATOM 266 CA TYR A 22 -6.422 -1.735 -3.075 1.00 0.00 C ATOM 267 C TYR A 22 -7.857 -2.073 -3.466 1.00 0.00 C ATOM 268 O TYR A 22 -8.141 -2.390 -4.622 1.00 0.00 O ATOM 269 CB TYR A 22 -6.123 -0.271 -3.405 1.00 0.00 C ATOM 270 CG TYR A 22 -4.885 0.263 -2.720 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.619 0.003 -3.228 1.00 0.00 C ATOM 272 CD2 TYR A 22 -4.983 1.029 -1.565 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.485 0.488 -2.605 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.855 1.520 -0.936 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.609 1.247 -1.459 1.00 0.00 C ATOM 276 OH TYR A 22 -1.483 1.733 -0.837 1.00 0.00 O ATOM 0 H TYR A 22 -5.637 -2.706 -4.760 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.311 -1.889 -2.002 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.005 -0.167 -4.484 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.979 0.340 -3.118 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.519 -0.589 -4.126 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.957 1.244 -1.152 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.508 0.274 -3.012 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.949 2.115 -0.039 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.686 1.334 -1.245 1.00 0.00 H new ATOM 286 N LYS A 23 -8.760 -2.002 -2.495 1.00 0.00 N ATOM 287 CA LYS A 23 -10.168 -2.298 -2.735 1.00 0.00 C ATOM 288 C LYS A 23 -10.751 -1.357 -3.784 1.00 0.00 C ATOM 289 O LYS A 23 -11.501 -1.781 -4.663 1.00 0.00 O ATOM 290 CB LYS A 23 -10.964 -2.182 -1.432 1.00 0.00 C ATOM 291 CG LYS A 23 -12.464 -2.330 -1.621 1.00 0.00 C ATOM 292 CD LYS A 23 -12.849 -3.770 -1.918 1.00 0.00 C ATOM 293 CE LYS A 23 -12.841 -4.620 -0.658 1.00 0.00 C ATOM 294 NZ LYS A 23 -13.023 -6.066 -0.963 1.00 0.00 N ATOM 0 H LYS A 23 -8.542 -1.742 -1.533 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.240 -3.319 -3.109 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.617 -2.945 -0.735 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.757 -1.214 -0.975 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.980 -1.992 -0.722 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.794 -1.688 -2.438 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.841 -3.797 -2.370 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.155 -4.190 -2.646 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.899 -4.476 -0.129 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.636 -4.287 0.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.012 -6.612 -0.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.934 -6.207 -1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.251 -6.391 -1.580 1.00 0.00 H new ATOM 308 N ARG A 24 -10.400 -0.079 -3.686 1.00 0.00 N ATOM 309 CA ARG A 24 -10.888 0.922 -4.628 1.00 0.00 C ATOM 310 C ARG A 24 -9.729 1.579 -5.372 1.00 0.00 C ATOM 311 O ARG A 24 -8.600 1.608 -4.881 1.00 0.00 O ATOM 312 CB ARG A 24 -11.707 1.986 -3.895 1.00 0.00 C ATOM 313 CG ARG A 24 -12.063 3.183 -4.760 1.00 0.00 C ATOM 314 CD ARG A 24 -13.015 4.127 -4.041 1.00 0.00 C ATOM 315 NE ARG A 24 -14.310 3.503 -3.779 1.00 0.00 N ATOM 316 CZ ARG A 24 -15.366 4.167 -3.324 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.283 5.468 -3.083 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.510 3.529 -3.111 1.00 0.00 N ATOM 0 H ARG A 24 -9.780 0.288 -2.964 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.526 0.420 -5.356 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.625 1.532 -3.522 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.145 2.330 -3.026 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.154 3.719 -5.033 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.521 2.840 -5.688 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.568 4.444 -3.099 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.160 5.024 -4.643 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.408 2.503 -3.955 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.406 5.962 -3.247 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.096 5.975 -2.734 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.578 2.528 -3.297 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.321 4.039 -2.761 1.00 0.00 H new ATOM 332 N ARG A 25 -10.017 2.105 -6.558 1.00 0.00 N ATOM 333 CA ARG A 25 -8.999 2.761 -7.370 1.00 0.00 C ATOM 334 C ARG A 25 -8.506 4.039 -6.698 1.00 0.00 C ATOM 335 O ARG A 25 -7.314 4.190 -6.426 1.00 0.00 O ATOM 336 CB ARG A 25 -9.555 3.084 -8.759 1.00 0.00 C ATOM 337 CG ARG A 25 -8.481 3.425 -9.780 1.00 0.00 C ATOM 338 CD ARG A 25 -9.046 3.459 -11.191 1.00 0.00 C ATOM 339 NE ARG A 25 -9.096 2.129 -11.793 1.00 0.00 N ATOM 340 CZ ARG A 25 -9.304 1.916 -13.087 1.00 0.00 C ATOM 341 NH1 ARG A 25 -9.478 2.939 -13.912 1.00 0.00 N ATOM 342 NH2 ARG A 25 -9.335 0.676 -13.560 1.00 0.00 N ATOM 0 H ARG A 25 -10.946 2.090 -6.978 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.156 2.077 -7.473 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.129 2.230 -9.119 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.247 3.922 -8.678 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.042 4.393 -9.539 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.679 2.689 -9.726 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.049 3.885 -11.170 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.434 4.115 -11.811 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.964 1.320 -11.186 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.452 3.894 -13.553 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.638 2.772 -14.905 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.199 -0.114 -12.929 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.495 0.513 -14.554 1.00 0.00 H new ATOM 356 N LEU A 26 -9.431 4.955 -6.431 1.00 0.00 N ATOM 357 CA LEU A 26 -9.091 6.221 -5.791 1.00 0.00 C ATOM 358 C LEU A 26 -8.033 6.018 -4.711 1.00 0.00 C ATOM 359 O LEU A 26 -7.055 6.762 -4.638 1.00 0.00 O ATOM 360 CB LEU A 26 -10.341 6.859 -5.182 1.00 0.00 C ATOM 361 CG LEU A 26 -10.312 8.380 -5.031 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.463 8.781 -3.834 1.00 0.00 C ATOM 363 CD2 LEU A 26 -9.788 9.033 -6.301 1.00 0.00 C ATOM 0 H LEU A 26 -10.422 4.845 -6.648 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.684 6.887 -6.552 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.199 6.591 -5.799 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.507 6.419 -4.198 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.331 8.728 -4.862 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.454 9.867 -3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.882 8.344 -2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.444 8.420 -3.973 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.775 10.116 -6.175 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.777 8.679 -6.502 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.436 8.773 -7.138 1.00 0.00 H new ATOM 375 N ASP A 27 -8.234 5.004 -3.876 1.00 0.00 N ATOM 376 CA ASP A 27 -7.296 4.701 -2.802 1.00 0.00 C ATOM 377 C ASP A 27 -5.889 4.486 -3.353 1.00 0.00 C ATOM 378 O ASP A 27 -4.950 5.191 -2.980 1.00 0.00 O ATOM 379 CB ASP A 27 -7.751 3.458 -2.034 1.00 0.00 C ATOM 380 CG ASP A 27 -8.885 3.755 -1.073 1.00 0.00 C ATOM 381 OD1 ASP A 27 -8.702 4.616 -0.188 1.00 0.00 O ATOM 382 OD2 ASP A 27 -9.956 3.126 -1.206 1.00 0.00 O ATOM 0 H ASP A 27 -9.038 4.378 -3.923 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.274 5.552 -2.121 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.070 2.693 -2.742 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.907 3.048 -1.480 1.00 0.00 H new ATOM 387 N LEU A 28 -5.751 3.509 -4.242 1.00 0.00 N ATOM 388 CA LEU A 28 -4.459 3.201 -4.845 1.00 0.00 C ATOM 389 C LEU A 28 -3.875 4.426 -5.540 1.00 0.00 C ATOM 390 O LEU A 28 -2.678 4.697 -5.442 1.00 0.00 O ATOM 391 CB LEU A 28 -4.601 2.052 -5.845 1.00 0.00 C ATOM 392 CG LEU A 28 -3.450 1.879 -6.836 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.403 0.928 -6.277 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.970 1.375 -8.175 1.00 0.00 C ATOM 0 H LEU A 28 -6.517 2.917 -4.561 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.778 2.900 -4.049 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.716 1.123 -5.287 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.521 2.200 -6.410 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.982 2.851 -6.993 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.591 0.817 -6.996 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.008 1.329 -5.344 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.858 -0.045 -6.090 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.137 1.258 -8.868 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.464 0.413 -8.035 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.682 2.093 -8.582 1.00 0.00 H new ATOM 406 N ASP A 29 -4.729 5.165 -6.240 1.00 0.00 N ATOM 407 CA ASP A 29 -4.300 6.365 -6.950 1.00 0.00 C ATOM 408 C ASP A 29 -3.551 7.310 -6.015 1.00 0.00 C ATOM 409 O ASP A 29 -2.631 8.013 -6.433 1.00 0.00 O ATOM 410 CB ASP A 29 -5.505 7.081 -7.560 1.00 0.00 C ATOM 411 CG ASP A 29 -5.794 6.622 -8.976 1.00 0.00 C ATOM 412 OD1 ASP A 29 -5.590 5.425 -9.265 1.00 0.00 O ATOM 413 OD2 ASP A 29 -6.224 7.461 -9.796 1.00 0.00 O ATOM 0 H ASP A 29 -5.723 4.954 -6.331 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.624 6.062 -7.750 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.382 6.905 -6.938 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.324 8.156 -7.559 1.00 0.00 H new ATOM 418 N PHE A 30 -3.951 7.321 -4.748 1.00 0.00 N ATOM 419 CA PHE A 30 -3.320 8.181 -3.754 1.00 0.00 C ATOM 420 C PHE A 30 -2.065 7.525 -3.186 1.00 0.00 C ATOM 421 O PHE A 30 -1.209 8.194 -2.605 1.00 0.00 O ATOM 422 CB PHE A 30 -4.301 8.495 -2.623 1.00 0.00 C ATOM 423 CG PHE A 30 -4.109 9.859 -2.024 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.994 10.140 -1.251 1.00 0.00 C ATOM 425 CD2 PHE A 30 -5.043 10.861 -2.235 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.814 11.395 -0.699 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.868 12.117 -1.686 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.753 12.384 -0.916 1.00 0.00 C ATOM 0 H PHE A 30 -4.710 6.744 -4.385 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.033 9.111 -4.245 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.319 8.414 -3.003 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.193 7.745 -1.840 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.257 9.370 -1.078 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.918 10.658 -2.835 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.940 11.601 -0.099 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.603 12.889 -1.859 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.616 13.364 -0.484 1.00 0.00 H new ATOM 438 N HIS A 31 -1.962 6.211 -3.357 1.00 0.00 N ATOM 439 CA HIS A 31 -0.812 5.463 -2.861 1.00 0.00 C ATOM 440 C HIS A 31 0.427 5.751 -3.704 1.00 0.00 C ATOM 441 O HIS A 31 1.499 6.032 -3.169 1.00 0.00 O ATOM 442 CB HIS A 31 -1.110 3.963 -2.869 1.00 0.00 C ATOM 443 CG HIS A 31 0.109 3.110 -3.036 1.00 0.00 C ATOM 444 ND1 HIS A 31 0.994 2.853 -2.010 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.589 2.454 -4.118 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.966 2.076 -2.454 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.743 1.819 -3.730 1.00 0.00 N ATOM 0 H HIS A 31 -2.661 5.642 -3.835 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.617 5.782 -1.837 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.606 3.695 -1.936 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.809 3.744 -3.676 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.911 3.207 -1.057 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.147 2.434 -5.103 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.801 1.713 -1.873 1.00 0.00 H new ATOM 455 N GLN A 32 0.271 5.678 -5.021 1.00 0.00 N ATOM 456 CA GLN A 32 1.379 5.930 -5.936 1.00 0.00 C ATOM 457 C GLN A 32 2.187 7.144 -5.491 1.00 0.00 C ATOM 458 O GLN A 32 3.359 7.284 -5.843 1.00 0.00 O ATOM 459 CB GLN A 32 0.855 6.144 -7.357 1.00 0.00 C ATOM 460 CG GLN A 32 0.325 4.877 -8.008 1.00 0.00 C ATOM 461 CD GLN A 32 -0.679 5.162 -9.108 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.545 6.135 -9.850 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.694 4.312 -9.218 1.00 0.00 N ATOM 0 H GLN A 32 -0.611 5.447 -5.479 1.00 0.00 H new ATOM 0 HA GLN A 32 2.033 5.058 -5.925 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.061 6.890 -7.334 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.657 6.551 -7.973 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.159 4.309 -8.421 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.142 4.251 -7.248 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.766 3.518 -8.581 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.401 4.453 -9.939 1.00 0.00 H new ATOM 472 N ARG A 33 1.555 8.018 -4.715 1.00 0.00 N ATOM 473 CA ARG A 33 2.215 9.221 -4.223 1.00 0.00 C ATOM 474 C ARG A 33 3.567 8.883 -3.601 1.00 0.00 C ATOM 475 O ARG A 33 4.556 9.581 -3.823 1.00 0.00 O ATOM 476 CB ARG A 33 1.331 9.929 -3.195 1.00 0.00 C ATOM 477 CG ARG A 33 -0.017 10.363 -3.747 1.00 0.00 C ATOM 478 CD ARG A 33 0.040 11.774 -4.312 1.00 0.00 C ATOM 479 NE ARG A 33 0.624 11.804 -5.650 1.00 0.00 N ATOM 480 CZ ARG A 33 0.619 12.880 -6.430 1.00 0.00 C ATOM 481 NH1 ARG A 33 0.063 14.007 -6.007 1.00 0.00 N ATOM 482 NH2 ARG A 33 1.171 12.829 -7.635 1.00 0.00 N ATOM 0 H ARG A 33 0.586 7.915 -4.413 1.00 0.00 H new ATOM 0 HA ARG A 33 2.380 9.887 -5.070 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.170 9.263 -2.347 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.858 10.805 -2.817 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.332 9.670 -4.527 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.767 10.316 -2.957 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.966 12.192 -4.346 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.626 12.408 -3.646 1.00 0.00 H new ATOM 0 HE ARG A 33 1.059 10.953 -6.005 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.362 14.050 -5.081 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.061 14.831 -6.608 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.600 11.964 -7.963 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.167 13.655 -8.233 1.00 0.00 H new ATOM 496 N VAL A 34 3.601 7.808 -2.820 1.00 0.00 N ATOM 497 CA VAL A 34 4.831 7.377 -2.166 1.00 0.00 C ATOM 498 C VAL A 34 5.892 6.990 -3.190 1.00 0.00 C ATOM 499 O VAL A 34 7.090 7.053 -2.913 1.00 0.00 O ATOM 500 CB VAL A 34 4.578 6.181 -1.228 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.482 6.511 -0.226 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.221 4.940 -2.032 1.00 0.00 C ATOM 0 H VAL A 34 2.791 7.220 -2.625 1.00 0.00 H new ATOM 0 HA VAL A 34 5.190 8.222 -1.578 1.00 0.00 H new ATOM 0 HB VAL A 34 5.494 5.976 -0.674 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.317 5.655 0.428 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.783 7.372 0.372 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.560 6.744 -0.759 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.046 4.105 -1.354 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.319 5.130 -2.614 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.042 4.694 -2.705 1.00 0.00 H new ATOM 512 N HIS A 35 5.444 6.590 -4.376 1.00 0.00 N ATOM 513 CA HIS A 35 6.355 6.194 -5.443 1.00 0.00 C ATOM 514 C HIS A 35 6.845 7.412 -6.220 1.00 0.00 C ATOM 515 O HIS A 35 7.997 7.464 -6.653 1.00 0.00 O ATOM 516 CB HIS A 35 5.666 5.213 -6.393 1.00 0.00 C ATOM 517 CG HIS A 35 5.430 3.862 -5.791 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.449 3.050 -5.341 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.281 3.183 -5.563 1.00 0.00 C ATOM 520 CE1 HIS A 35 5.937 1.928 -4.865 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.624 1.984 -4.988 1.00 0.00 N ATOM 0 H HIS A 35 4.456 6.532 -4.622 1.00 0.00 H new ATOM 0 HA HIS A 35 7.216 5.705 -4.988 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.711 5.634 -6.707 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.275 5.101 -7.290 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.443 3.279 -5.371 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.281 3.521 -5.791 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.498 1.105 -4.447 1.00 0.00 H new ATOM 529 N THR A 36 5.963 8.392 -6.393 1.00 0.00 N ATOM 530 CA THR A 36 6.305 9.609 -7.118 1.00 0.00 C ATOM 531 C THR A 36 7.242 10.491 -6.301 1.00 0.00 C ATOM 532 O THR A 36 8.225 11.018 -6.821 1.00 0.00 O ATOM 533 CB THR A 36 5.046 10.417 -7.484 1.00 0.00 C ATOM 534 OG1 THR A 36 4.343 10.794 -6.294 1.00 0.00 O ATOM 535 CG2 THR A 36 4.127 9.609 -8.387 1.00 0.00 C ATOM 0 H THR A 36 5.006 8.366 -6.041 1.00 0.00 H new ATOM 0 HA THR A 36 6.809 9.300 -8.034 1.00 0.00 H new ATOM 0 HB THR A 36 5.360 11.313 -8.020 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.648 10.241 -5.545 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.245 10.201 -8.632 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.655 9.349 -9.304 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.821 8.698 -7.873 1.00 0.00 H new