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 162:sc= 0.536 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -1.25 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.356 K(o=-7.1,f=-9.7) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.75! C(o=-7.1!,f=-8.1!) 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= -0.106 X(o=-0.11,f=-0.18) USER MOD Single : A 36 THR OG1 : rot 3:sc= 0.0317 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.135 -5.767 -7.373 1.00 0.00 N ATOM 122 CA PRO A 12 -9.134 -5.509 -8.816 1.00 0.00 C ATOM 123 C PRO A 12 -8.025 -4.550 -9.233 1.00 0.00 C ATOM 124 O PRO A 12 -7.366 -4.753 -10.253 1.00 0.00 O ATOM 125 CB PRO A 12 -10.507 -4.879 -9.064 1.00 0.00 C ATOM 126 CG PRO A 12 -10.887 -4.271 -7.758 1.00 0.00 C ATOM 127 CD PRO A 12 -10.296 -5.161 -6.699 1.00 0.00 C ATOM 0 HA PRO A 12 -8.955 -6.417 -9.392 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.461 -4.127 -9.852 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.235 -5.627 -9.379 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.501 -3.255 -7.674 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.971 -4.210 -7.656 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.998 -4.594 -5.817 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.007 -5.917 -6.366 1.00 0.00 H new ATOM 135 N TYR A 13 -7.823 -3.505 -8.438 1.00 0.00 N ATOM 136 CA TYR A 13 -6.794 -2.513 -8.726 1.00 0.00 C ATOM 137 C TYR A 13 -5.497 -2.845 -7.995 1.00 0.00 C ATOM 138 O TYR A 13 -5.512 -3.250 -6.832 1.00 0.00 O ATOM 139 CB TYR A 13 -7.276 -1.117 -8.325 1.00 0.00 C ATOM 140 CG TYR A 13 -8.707 -0.833 -8.721 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.018 -0.378 -9.996 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.748 -1.020 -7.820 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.325 -0.116 -10.362 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.057 -0.763 -8.178 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.340 -0.311 -9.450 1.00 0.00 C ATOM 146 OH TYR A 13 -12.643 -0.052 -9.810 1.00 0.00 O ATOM 0 H TYR A 13 -8.358 -3.323 -7.589 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.599 -2.529 -9.798 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.178 -1.004 -7.245 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.626 -0.372 -8.784 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.225 -0.226 -10.714 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.530 -1.372 -6.823 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.550 0.239 -11.357 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.855 -0.915 -7.466 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.235 -0.242 -9.053 1.00 0.00 H new ATOM 156 N LYS A 14 -4.375 -2.670 -8.685 1.00 0.00 N ATOM 157 CA LYS A 14 -3.067 -2.948 -8.103 1.00 0.00 C ATOM 158 C LYS A 14 -2.026 -1.952 -8.603 1.00 0.00 C ATOM 159 O LYS A 14 -2.104 -1.473 -9.735 1.00 0.00 O ATOM 160 CB LYS A 14 -2.629 -4.374 -8.443 1.00 0.00 C ATOM 161 CG LYS A 14 -3.598 -5.440 -7.962 1.00 0.00 C ATOM 162 CD LYS A 14 -4.649 -5.753 -9.014 1.00 0.00 C ATOM 163 CE LYS A 14 -4.083 -6.622 -10.126 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.044 -8.060 -9.742 1.00 0.00 N ATOM 0 H LYS A 14 -4.345 -2.337 -9.649 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.149 -2.847 -7.021 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.513 -4.461 -9.523 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.650 -4.559 -8.001 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.048 -6.348 -7.714 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.086 -5.103 -7.047 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.492 -6.261 -8.547 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.031 -4.823 -9.436 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.689 -6.502 -11.024 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.076 -6.285 -10.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.652 -8.618 -10.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.445 -8.178 -8.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.008 -8.389 -9.531 1.00 0.00 H new ATOM 178 N CYS A 15 -1.052 -1.645 -7.754 1.00 0.00 N ATOM 179 CA CYS A 15 0.006 -0.707 -8.109 1.00 0.00 C ATOM 180 C CYS A 15 0.937 -1.309 -9.158 1.00 0.00 C ATOM 181 O CYS A 15 1.000 -2.527 -9.322 1.00 0.00 O ATOM 182 CB CYS A 15 0.806 -0.313 -6.866 1.00 0.00 C ATOM 183 SG CYS A 15 1.935 1.094 -7.123 1.00 0.00 S ATOM 0 H CYS A 15 -0.973 -2.033 -6.814 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.459 0.184 -8.530 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.111 -0.066 -6.063 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.385 -1.174 -6.532 1.00 0.00 H new ATOM 0 HG CYS A 15 2.267 1.600 -5.972 1.00 0.00 H new ATOM 188 N VAL A 16 1.660 -0.446 -9.864 1.00 0.00 N ATOM 189 CA VAL A 16 2.590 -0.891 -10.896 1.00 0.00 C ATOM 190 C VAL A 16 4.033 -0.786 -10.417 1.00 0.00 C ATOM 191 O VAL A 16 4.927 -1.430 -10.965 1.00 0.00 O ATOM 192 CB VAL A 16 2.428 -0.071 -12.189 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.503 1.419 -11.889 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.484 -0.471 -13.209 1.00 0.00 C ATOM 0 H VAL A 16 1.620 0.566 -9.740 1.00 0.00 H new ATOM 0 HA VAL A 16 2.355 -1.935 -11.105 1.00 0.00 H new ATOM 0 HB VAL A 16 1.447 -0.283 -12.613 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.387 1.983 -12.815 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.707 1.691 -11.196 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.469 1.652 -11.441 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.355 0.118 -14.117 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.476 -0.289 -12.796 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.379 -1.530 -13.446 1.00 0.00 H new ATOM 204 N GLU A 17 4.253 0.029 -9.390 1.00 0.00 N ATOM 205 CA GLU A 17 5.589 0.218 -8.838 1.00 0.00 C ATOM 206 C GLU A 17 5.967 -0.940 -7.919 1.00 0.00 C ATOM 207 O GLU A 17 7.022 -1.554 -8.078 1.00 0.00 O ATOM 208 CB GLU A 17 5.665 1.539 -8.069 1.00 0.00 C ATOM 209 CG GLU A 17 5.667 2.766 -8.966 1.00 0.00 C ATOM 210 CD GLU A 17 4.874 2.557 -10.242 1.00 0.00 C ATOM 211 OE1 GLU A 17 5.199 1.616 -10.995 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.929 3.336 -10.486 1.00 0.00 O ATOM 0 H GLU A 17 3.524 0.569 -8.924 1.00 0.00 H new ATOM 0 HA GLU A 17 6.296 0.247 -9.667 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.819 1.601 -7.385 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.569 1.543 -7.459 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.251 3.612 -8.419 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.695 3.024 -9.220 1.00 0.00 H new ATOM 219 N CYS A 18 5.098 -1.232 -6.957 1.00 0.00 N ATOM 220 CA CYS A 18 5.338 -2.315 -6.012 1.00 0.00 C ATOM 221 C CYS A 18 4.440 -3.511 -6.314 1.00 0.00 C ATOM 222 O CYS A 18 4.862 -4.662 -6.204 1.00 0.00 O ATOM 223 CB CYS A 18 5.100 -1.833 -4.580 1.00 0.00 C ATOM 224 SG CYS A 18 3.410 -1.226 -4.272 1.00 0.00 S ATOM 0 H CYS A 18 4.220 -0.733 -6.812 1.00 0.00 H new ATOM 0 HA CYS A 18 6.377 -2.629 -6.115 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.312 -2.652 -3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.808 -1.036 -4.354 1.00 0.00 H new ATOM 0 HG CYS A 18 3.054 -0.427 -5.234 1.00 0.00 H new ATOM 229 N GLY A 19 3.197 -3.230 -6.695 1.00 0.00 N ATOM 230 CA GLY A 19 2.258 -4.291 -7.007 1.00 0.00 C ATOM 231 C GLY A 19 1.226 -4.492 -5.915 1.00 0.00 C ATOM 232 O GLY A 19 0.619 -5.558 -5.811 1.00 0.00 O ATOM 0 H GLY A 19 2.824 -2.286 -6.793 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.751 -4.059 -7.944 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.804 -5.221 -7.162 1.00 0.00 H new ATOM 236 N LYS A 20 1.026 -3.464 -5.096 1.00 0.00 N ATOM 237 CA LYS A 20 0.060 -3.531 -4.006 1.00 0.00 C ATOM 238 C LYS A 20 -1.344 -3.796 -4.538 1.00 0.00 C ATOM 239 O LYS A 20 -1.543 -3.952 -5.742 1.00 0.00 O ATOM 240 CB LYS A 20 0.076 -2.228 -3.203 1.00 0.00 C ATOM 241 CG LYS A 20 1.088 -2.223 -2.071 1.00 0.00 C ATOM 242 CD LYS A 20 0.677 -3.165 -0.951 1.00 0.00 C ATOM 243 CE LYS A 20 1.888 -3.726 -0.222 1.00 0.00 C ATOM 244 NZ LYS A 20 1.533 -4.235 1.132 1.00 0.00 N ATOM 0 H LYS A 20 1.520 -2.575 -5.167 1.00 0.00 H new ATOM 0 HA LYS A 20 0.343 -4.357 -3.353 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.293 -1.399 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.918 -2.053 -2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.065 -2.516 -2.454 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.190 -1.212 -1.678 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.039 -2.635 -0.244 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.086 -3.984 -1.361 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.325 -4.533 -0.810 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.649 -2.951 -0.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.385 -4.609 1.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.140 -3.459 1.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.826 -4.993 1.044 1.00 0.00 H new ATOM 258 N GLY A 21 -2.316 -3.845 -3.632 1.00 0.00 N ATOM 259 CA GLY A 21 -3.690 -4.090 -4.031 1.00 0.00 C ATOM 260 C GLY A 21 -4.680 -3.252 -3.246 1.00 0.00 C ATOM 261 O GLY A 21 -4.621 -3.198 -2.017 1.00 0.00 O ATOM 0 H GLY A 21 -2.177 -3.719 -2.629 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.800 -3.876 -5.094 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.922 -5.146 -3.893 1.00 0.00 H new ATOM 265 N TYR A 22 -5.591 -2.596 -3.956 1.00 0.00 N ATOM 266 CA TYR A 22 -6.595 -1.753 -3.318 1.00 0.00 C ATOM 267 C TYR A 22 -7.971 -1.983 -3.934 1.00 0.00 C ATOM 268 O TYR A 22 -8.150 -1.865 -5.147 1.00 0.00 O ATOM 269 CB TYR A 22 -6.208 -0.278 -3.443 1.00 0.00 C ATOM 270 CG TYR A 22 -5.001 0.103 -2.617 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.713 -0.129 -3.083 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.149 0.698 -1.369 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.608 0.218 -2.331 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.049 1.049 -0.611 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.780 0.806 -1.095 1.00 0.00 C ATOM 276 OH TYR A 22 -1.682 1.154 -0.344 1.00 0.00 O ATOM 0 H TYR A 22 -5.655 -2.632 -4.973 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.640 -2.022 -2.263 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.008 -0.051 -4.490 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.055 0.338 -3.140 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.573 -0.589 -4.050 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.141 0.889 -0.986 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.614 0.030 -2.709 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.182 1.511 0.356 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.977 1.558 0.499 1.00 0.00 H new ATOM 286 N LYS A 23 -8.943 -2.313 -3.090 1.00 0.00 N ATOM 287 CA LYS A 23 -10.305 -2.559 -3.549 1.00 0.00 C ATOM 288 C LYS A 23 -10.894 -1.311 -4.199 1.00 0.00 C ATOM 289 O LYS A 23 -11.725 -1.404 -5.103 1.00 0.00 O ATOM 290 CB LYS A 23 -11.187 -3.002 -2.379 1.00 0.00 C ATOM 291 CG LYS A 23 -10.917 -4.424 -1.918 1.00 0.00 C ATOM 292 CD LYS A 23 -11.967 -4.898 -0.928 1.00 0.00 C ATOM 293 CE LYS A 23 -13.265 -5.271 -1.627 1.00 0.00 C ATOM 294 NZ LYS A 23 -14.286 -5.778 -0.669 1.00 0.00 N ATOM 0 H LYS A 23 -8.813 -2.416 -2.084 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.273 -3.354 -4.294 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.033 -2.322 -1.541 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.234 -2.916 -2.671 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.902 -5.090 -2.780 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.931 -4.477 -1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.588 -5.760 -0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.159 -4.113 -0.196 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.659 -4.400 -2.150 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.065 -6.032 -2.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.156 -6.021 -1.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.921 -6.625 -0.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.496 -5.043 0.036 1.00 0.00 H new ATOM 308 N ARG A 24 -10.456 -0.145 -3.735 1.00 0.00 N ATOM 309 CA ARG A 24 -10.940 1.121 -4.272 1.00 0.00 C ATOM 310 C ARG A 24 -9.831 1.854 -5.020 1.00 0.00 C ATOM 311 O ARG A 24 -8.927 2.423 -4.408 1.00 0.00 O ATOM 312 CB ARG A 24 -11.480 2.004 -3.146 1.00 0.00 C ATOM 313 CG ARG A 24 -11.785 3.428 -3.581 1.00 0.00 C ATOM 314 CD ARG A 24 -13.212 3.561 -4.092 1.00 0.00 C ATOM 315 NE ARG A 24 -13.569 4.951 -4.363 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.818 5.403 -4.361 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.824 4.578 -4.103 1.00 0.00 N ATOM 318 NH2 ARG A 24 -15.062 6.681 -4.617 1.00 0.00 N ATOM 0 H ARG A 24 -9.767 -0.051 -2.989 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.746 0.905 -4.973 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.388 1.553 -2.746 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.752 2.029 -2.335 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.633 4.106 -2.742 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.088 3.728 -4.363 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.327 2.973 -5.003 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.901 3.147 -3.356 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.818 5.611 -4.565 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.639 3.594 -3.906 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.782 4.927 -4.102 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.290 7.318 -4.816 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.021 7.027 -4.615 1.00 0.00 H new ATOM 332 N ARG A 25 -9.906 1.834 -6.347 1.00 0.00 N ATOM 333 CA ARG A 25 -8.907 2.495 -7.178 1.00 0.00 C ATOM 334 C ARG A 25 -8.486 3.828 -6.566 1.00 0.00 C ATOM 335 O ARG A 25 -7.307 4.186 -6.582 1.00 0.00 O ATOM 336 CB ARG A 25 -9.454 2.720 -8.589 1.00 0.00 C ATOM 337 CG ARG A 25 -8.388 3.100 -9.603 1.00 0.00 C ATOM 338 CD ARG A 25 -9.003 3.505 -10.933 1.00 0.00 C ATOM 339 NE ARG A 25 -9.171 2.363 -11.828 1.00 0.00 N ATOM 340 CZ ARG A 25 -9.414 2.479 -13.129 1.00 0.00 C ATOM 341 NH1 ARG A 25 -9.515 3.679 -13.684 1.00 0.00 N ATOM 342 NH2 ARG A 25 -9.555 1.393 -13.878 1.00 0.00 N ATOM 0 H ARG A 25 -10.648 1.368 -6.869 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.032 1.848 -7.234 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.955 1.812 -8.924 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.208 3.506 -8.556 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.790 3.923 -9.212 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.712 2.258 -9.755 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.971 3.973 -10.757 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.370 4.252 -11.413 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.098 1.426 -11.433 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.406 4.516 -13.112 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.702 3.765 -14.683 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.477 0.468 -13.455 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.742 1.483 -14.877 1.00 0.00 H new ATOM 356 N LEU A 26 -9.456 4.559 -6.029 1.00 0.00 N ATOM 357 CA LEU A 26 -9.187 5.853 -5.412 1.00 0.00 C ATOM 358 C LEU A 26 -8.078 5.740 -4.371 1.00 0.00 C ATOM 359 O LEU A 26 -7.169 6.569 -4.325 1.00 0.00 O ATOM 360 CB LEU A 26 -10.457 6.405 -4.762 1.00 0.00 C ATOM 361 CG LEU A 26 -10.339 7.792 -4.129 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.384 7.759 -2.946 1.00 0.00 C ATOM 363 CD2 LEU A 26 -9.880 8.811 -5.161 1.00 0.00 C ATOM 0 H LEU A 26 -10.436 4.278 -6.008 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.859 6.538 -6.193 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.243 6.438 -5.517 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.782 5.704 -3.994 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.323 8.091 -3.766 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.313 8.755 -2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.756 7.059 -2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.398 7.439 -3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.801 9.792 -4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.907 8.517 -5.554 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.603 8.854 -5.976 1.00 0.00 H new ATOM 375 N ASP A 27 -8.158 4.708 -3.539 1.00 0.00 N ATOM 376 CA ASP A 27 -7.159 4.483 -2.500 1.00 0.00 C ATOM 377 C ASP A 27 -5.774 4.293 -3.111 1.00 0.00 C ATOM 378 O ASP A 27 -4.794 4.882 -2.651 1.00 0.00 O ATOM 379 CB ASP A 27 -7.531 3.261 -1.660 1.00 0.00 C ATOM 380 CG ASP A 27 -8.555 3.585 -0.589 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.424 4.445 -0.841 1.00 0.00 O ATOM 382 OD2 ASP A 27 -8.486 2.980 0.501 1.00 0.00 O ATOM 0 H ASP A 27 -8.904 4.013 -3.563 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.136 5.362 -1.856 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.926 2.482 -2.312 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.633 2.859 -1.191 1.00 0.00 H new ATOM 387 N LEU A 28 -5.698 3.466 -4.148 1.00 0.00 N ATOM 388 CA LEU A 28 -4.433 3.197 -4.821 1.00 0.00 C ATOM 389 C LEU A 28 -3.866 4.468 -5.445 1.00 0.00 C ATOM 390 O LEU A 28 -2.691 4.789 -5.267 1.00 0.00 O ATOM 391 CB LEU A 28 -4.623 2.128 -5.898 1.00 0.00 C ATOM 392 CG LEU A 28 -3.506 2.014 -6.936 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.458 1.008 -6.485 1.00 0.00 C ATOM 394 CD2 LEU A 28 -4.075 1.623 -8.292 1.00 0.00 C ATOM 0 H LEU A 28 -6.498 2.970 -4.541 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.725 2.833 -4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.735 1.162 -5.406 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.558 2.330 -6.421 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.026 2.988 -7.033 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.671 0.941 -7.236 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.028 1.331 -5.537 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.923 0.030 -6.358 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.266 1.547 -9.018 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.581 0.661 -8.211 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.786 2.381 -8.620 1.00 0.00 H new ATOM 406 N ASP A 29 -4.710 5.190 -6.175 1.00 0.00 N ATOM 407 CA ASP A 29 -4.295 6.428 -6.823 1.00 0.00 C ATOM 408 C ASP A 29 -3.532 7.321 -5.849 1.00 0.00 C ATOM 409 O ASP A 29 -2.584 8.008 -6.233 1.00 0.00 O ATOM 410 CB ASP A 29 -5.513 7.175 -7.371 1.00 0.00 C ATOM 411 CG ASP A 29 -5.136 8.210 -8.412 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.096 8.029 -9.080 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.880 9.203 -8.559 1.00 0.00 O ATOM 0 H ASP A 29 -5.686 4.939 -6.332 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.633 6.172 -7.650 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.208 6.459 -7.810 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.036 7.664 -6.549 1.00 0.00 H new ATOM 418 N PHE A 30 -3.952 7.308 -4.588 1.00 0.00 N ATOM 419 CA PHE A 30 -3.309 8.118 -3.560 1.00 0.00 C ATOM 420 C PHE A 30 -2.024 7.457 -3.071 1.00 0.00 C ATOM 421 O PHE A 30 -1.138 8.120 -2.530 1.00 0.00 O ATOM 422 CB PHE A 30 -4.263 8.338 -2.384 1.00 0.00 C ATOM 423 CG PHE A 30 -4.010 9.617 -1.638 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.880 9.764 -0.850 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.903 10.673 -1.725 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.644 10.939 -0.163 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.673 11.851 -1.040 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.543 11.984 -0.257 1.00 0.00 C ATOM 0 H PHE A 30 -4.735 6.746 -4.254 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.055 9.083 -3.999 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.288 8.339 -2.754 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.174 7.500 -1.693 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.175 8.950 -0.772 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.789 10.574 -2.335 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.758 11.041 0.447 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.376 12.667 -1.117 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.362 12.903 0.281 1.00 0.00 H new ATOM 438 N HIS A 31 -1.930 6.145 -3.265 1.00 0.00 N ATOM 439 CA HIS A 31 -0.754 5.393 -2.843 1.00 0.00 C ATOM 440 C HIS A 31 0.432 5.679 -3.760 1.00 0.00 C ATOM 441 O HIS A 31 1.542 5.930 -3.293 1.00 0.00 O ATOM 442 CB HIS A 31 -1.057 3.894 -2.835 1.00 0.00 C ATOM 443 CG HIS A 31 0.150 3.038 -3.068 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.078 2.762 -2.085 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.578 2.393 -4.178 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.025 1.987 -2.582 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.745 1.748 -3.851 1.00 0.00 N ATOM 0 H HIS A 31 -2.654 5.581 -3.711 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.494 5.709 -1.833 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.502 3.627 -1.877 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.800 3.678 -3.603 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.039 3.103 -1.125 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.092 2.387 -5.142 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.882 1.612 -2.043 1.00 0.00 H new ATOM 455 N GLN A 32 0.187 5.639 -5.066 1.00 0.00 N ATOM 456 CA GLN A 32 1.235 5.893 -6.047 1.00 0.00 C ATOM 457 C GLN A 32 2.029 7.144 -5.684 1.00 0.00 C ATOM 458 O GLN A 32 3.164 7.320 -6.128 1.00 0.00 O ATOM 459 CB GLN A 32 0.629 6.047 -7.444 1.00 0.00 C ATOM 460 CG GLN A 32 0.178 4.732 -8.059 1.00 0.00 C ATOM 461 CD GLN A 32 -0.837 4.925 -9.169 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.783 5.905 -9.912 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.771 3.989 -9.286 1.00 0.00 N ATOM 0 H GLN A 32 -0.727 5.433 -5.469 1.00 0.00 H new ATOM 0 HA GLN A 32 1.914 5.040 -6.045 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.223 6.724 -7.389 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.364 6.513 -8.101 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.046 4.203 -8.453 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.254 4.101 -7.282 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.778 3.193 -8.648 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.482 4.066 -10.014 1.00 0.00 H new ATOM 472 N ARG A 33 1.425 8.008 -4.876 1.00 0.00 N ATOM 473 CA ARG A 33 2.076 9.243 -4.455 1.00 0.00 C ATOM 474 C ARG A 33 3.460 8.959 -3.879 1.00 0.00 C ATOM 475 O ARG A 33 4.417 9.685 -4.149 1.00 0.00 O ATOM 476 CB ARG A 33 1.218 9.968 -3.415 1.00 0.00 C ATOM 477 CG ARG A 33 0.030 10.703 -4.012 1.00 0.00 C ATOM 478 CD ARG A 33 -0.563 11.697 -3.026 1.00 0.00 C ATOM 479 NE ARG A 33 0.163 12.965 -3.024 1.00 0.00 N ATOM 480 CZ ARG A 33 0.027 13.891 -3.965 1.00 0.00 C ATOM 481 NH1 ARG A 33 -0.805 13.694 -4.979 1.00 0.00 N ATOM 482 NH2 ARG A 33 0.722 15.019 -3.894 1.00 0.00 N ATOM 0 H ARG A 33 0.486 7.876 -4.500 1.00 0.00 H new ATOM 0 HA ARG A 33 2.190 9.881 -5.331 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.857 9.243 -2.685 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.841 10.681 -2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.342 11.227 -4.916 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.733 9.983 -4.308 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.608 11.878 -3.278 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.546 11.268 -2.024 1.00 0.00 H new ATOM 0 HE ARG A 33 0.810 13.149 -2.257 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.342 12.829 -5.037 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.907 14.408 -5.701 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.362 15.176 -3.115 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.616 15.730 -4.618 1.00 0.00 H new ATOM 496 N VAL A 34 3.559 7.898 -3.084 1.00 0.00 N ATOM 497 CA VAL A 34 4.826 7.518 -2.471 1.00 0.00 C ATOM 498 C VAL A 34 5.852 7.127 -3.528 1.00 0.00 C ATOM 499 O VAL A 34 7.058 7.165 -3.281 1.00 0.00 O ATOM 500 CB VAL A 34 4.644 6.345 -1.489 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.606 6.690 -0.432 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.255 5.079 -2.237 1.00 0.00 C ATOM 0 H VAL A 34 2.777 7.287 -2.850 1.00 0.00 H new ATOM 0 HA VAL A 34 5.187 8.388 -1.923 1.00 0.00 H new ATOM 0 HB VAL A 34 5.594 6.164 -0.986 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.491 5.850 0.253 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.931 7.569 0.124 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.651 6.899 -0.914 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.131 4.261 -1.528 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.318 5.244 -2.769 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.037 4.824 -2.952 1.00 0.00 H new ATOM 512 N HIS A 35 5.366 6.750 -4.706 1.00 0.00 N ATOM 513 CA HIS A 35 6.242 6.353 -5.803 1.00 0.00 C ATOM 514 C HIS A 35 6.639 7.560 -6.646 1.00 0.00 C ATOM 515 O HIS A 35 7.749 7.623 -7.177 1.00 0.00 O ATOM 516 CB HIS A 35 5.554 5.307 -6.680 1.00 0.00 C ATOM 517 CG HIS A 35 5.414 3.970 -6.021 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.493 3.221 -5.601 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.312 3.248 -5.708 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.061 2.096 -5.060 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.741 2.088 -5.112 1.00 0.00 N ATOM 0 H HIS A 35 4.371 6.711 -4.926 1.00 0.00 H new ATOM 0 HA HIS A 35 7.146 5.919 -5.375 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.565 5.671 -6.957 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.121 5.190 -7.604 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.286 3.532 -5.893 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.682 1.315 -4.646 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.138 1.341 -4.766 1.00 0.00 H new ATOM 529 N THR A 36 5.726 8.519 -6.767 1.00 0.00 N ATOM 530 CA THR A 36 5.979 9.723 -7.547 1.00 0.00 C ATOM 531 C THR A 36 6.797 10.733 -6.749 1.00 0.00 C ATOM 532 O THR A 36 6.375 11.872 -6.554 1.00 0.00 O ATOM 533 CB THR A 36 4.665 10.387 -7.999 1.00 0.00 C ATOM 534 OG1 THR A 36 3.825 10.633 -6.865 1.00 0.00 O ATOM 535 CG2 THR A 36 3.930 9.506 -8.998 1.00 0.00 C ATOM 0 H THR A 36 4.803 8.484 -6.334 1.00 0.00 H new ATOM 0 HA THR A 36 6.543 9.416 -8.427 1.00 0.00 H new ATOM 0 HB THR A 36 4.909 11.333 -8.482 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.293 10.364 -6.047 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.005 9.995 -9.303 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.560 9.344 -9.872 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.697 8.547 -8.535 1.00 0.00 H new