USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 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 166:sc= -0.65 USER MOD Set 1.2: A 18 CYS SG : rot -34:sc= 0.189 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.0242 K(o=-7.4,f=-9.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.96! C(o=-7.4!,f=-12!) USER MOD Single : A 11 LYS NZ :NH3+ -101:sc= 0.41 (180deg=0) 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 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 83:sc= 1.2 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 MET CE :methyl -154:sc= 0 (180deg=-0.724) USER MOD Single : A 36 THR OG1 : rot -49:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.477 -6.995 -1.039 1.00 0.00 N ATOM 103 CA LYS A 11 -6.057 -5.664 -0.903 1.00 0.00 C ATOM 104 C LYS A 11 -6.578 -5.158 -2.244 1.00 0.00 C ATOM 105 O LYS A 11 -6.083 -5.527 -3.309 1.00 0.00 O ATOM 106 CB LYS A 11 -5.019 -4.687 -0.346 1.00 0.00 C ATOM 107 CG LYS A 11 -4.522 -5.054 1.042 1.00 0.00 C ATOM 108 CD LYS A 11 -5.570 -4.765 2.104 1.00 0.00 C ATOM 109 CE LYS A 11 -5.502 -3.321 2.576 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.541 -3.151 3.701 1.00 0.00 N ATOM 0 HA LYS A 11 -6.895 -5.730 -0.209 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.169 -4.645 -1.028 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.453 -3.688 -0.315 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.259 -6.111 1.067 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.614 -4.494 1.264 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.562 -4.971 1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.424 -5.433 2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.206 -2.681 1.745 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.493 -2.995 2.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.063 -3.101 4.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.888 -3.960 3.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.000 -2.273 3.566 1.00 0.00 H new ATOM 124 N PRO A 12 -7.601 -4.291 -2.194 1.00 0.00 N ATOM 125 CA PRO A 12 -8.209 -3.714 -3.396 1.00 0.00 C ATOM 126 C PRO A 12 -7.282 -2.730 -4.101 1.00 0.00 C ATOM 127 O PRO A 12 -7.347 -2.563 -5.319 1.00 0.00 O ATOM 128 CB PRO A 12 -9.445 -2.990 -2.856 1.00 0.00 C ATOM 129 CG PRO A 12 -9.112 -2.678 -1.438 1.00 0.00 C ATOM 130 CD PRO A 12 -8.241 -3.806 -0.959 1.00 0.00 C ATOM 0 HA PRO A 12 -8.435 -4.475 -4.143 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.651 -2.082 -3.423 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.333 -3.618 -2.925 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.592 -1.723 -1.360 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.015 -2.599 -0.833 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.504 -3.464 -0.232 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.826 -4.588 -0.476 1.00 0.00 H new ATOM 138 N TYR A 13 -6.418 -2.081 -3.327 1.00 0.00 N ATOM 139 CA TYR A 13 -5.478 -1.112 -3.877 1.00 0.00 C ATOM 140 C TYR A 13 -4.112 -1.237 -3.209 1.00 0.00 C ATOM 141 O TYR A 13 -4.003 -1.220 -1.983 1.00 0.00 O ATOM 142 CB TYR A 13 -6.016 0.309 -3.700 1.00 0.00 C ATOM 143 CG TYR A 13 -7.480 0.451 -4.051 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.889 0.565 -5.374 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.453 0.470 -3.060 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.225 0.695 -5.700 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.792 0.599 -3.377 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.173 0.711 -4.697 1.00 0.00 C ATOM 149 OH TYR A 13 -11.505 0.840 -5.018 1.00 0.00 O ATOM 0 H TYR A 13 -6.350 -2.209 -2.317 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.362 -1.320 -4.941 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.868 0.618 -2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.434 0.989 -4.323 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.150 0.552 -6.161 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.158 0.383 -2.025 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.526 0.784 -6.733 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.536 0.612 -2.594 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.041 0.832 -4.198 1.00 0.00 H new ATOM 159 N LYS A 14 -3.071 -1.364 -4.025 1.00 0.00 N ATOM 160 CA LYS A 14 -1.711 -1.491 -3.516 1.00 0.00 C ATOM 161 C LYS A 14 -0.819 -0.383 -4.066 1.00 0.00 C ATOM 162 O LYS A 14 -1.026 0.100 -5.180 1.00 0.00 O ATOM 163 CB LYS A 14 -1.131 -2.858 -3.887 1.00 0.00 C ATOM 164 CG LYS A 14 0.335 -3.016 -3.525 1.00 0.00 C ATOM 165 CD LYS A 14 0.906 -4.317 -4.064 1.00 0.00 C ATOM 166 CE LYS A 14 0.359 -5.519 -3.309 1.00 0.00 C ATOM 167 NZ LYS A 14 0.965 -6.794 -3.784 1.00 0.00 N ATOM 0 H LYS A 14 -3.144 -1.382 -5.042 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.746 -1.400 -2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.706 -3.636 -3.385 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.251 -3.015 -4.959 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.902 -2.175 -3.925 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.448 -2.990 -2.441 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.665 -4.410 -5.123 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.993 -4.299 -3.984 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.555 -5.399 -2.243 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.723 -5.563 -3.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.567 -7.590 -3.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.757 -6.922 -4.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.995 -6.762 -3.644 1.00 0.00 H new ATOM 181 N CYS A 15 0.175 0.015 -3.280 1.00 0.00 N ATOM 182 CA CYS A 15 1.100 1.065 -3.687 1.00 0.00 C ATOM 183 C CYS A 15 2.044 0.566 -4.778 1.00 0.00 C ATOM 184 O CYS A 15 2.345 -0.625 -4.854 1.00 0.00 O ATOM 185 CB CYS A 15 1.908 1.558 -2.485 1.00 0.00 C ATOM 186 SG CYS A 15 3.238 2.728 -2.911 1.00 0.00 S ATOM 0 H CYS A 15 0.361 -0.375 -2.356 1.00 0.00 H new ATOM 0 HA CYS A 15 0.515 1.893 -4.087 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.231 2.036 -1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.344 0.698 -1.977 1.00 0.00 H new ATOM 0 HG CYS A 15 3.659 3.318 -1.832 1.00 0.00 H new ATOM 191 N GLU A 16 2.506 1.485 -5.619 1.00 0.00 N ATOM 192 CA GLU A 16 3.415 1.138 -6.706 1.00 0.00 C ATOM 193 C GLU A 16 4.867 1.361 -6.293 1.00 0.00 C ATOM 194 O GLU A 16 5.761 0.623 -6.707 1.00 0.00 O ATOM 195 CB GLU A 16 3.095 1.965 -7.952 1.00 0.00 C ATOM 196 CG GLU A 16 3.975 1.633 -9.146 1.00 0.00 C ATOM 197 CD GLU A 16 3.980 2.732 -10.190 1.00 0.00 C ATOM 198 OE1 GLU A 16 2.938 3.400 -10.355 1.00 0.00 O ATOM 199 OE2 GLU A 16 5.028 2.925 -10.843 1.00 0.00 O ATOM 0 H GLU A 16 2.266 2.475 -5.569 1.00 0.00 H new ATOM 0 HA GLU A 16 3.279 0.081 -6.936 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.052 1.806 -8.225 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.205 3.023 -7.714 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.995 1.458 -8.803 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.628 0.706 -9.602 1.00 0.00 H new ATOM 206 N GLU A 17 5.093 2.384 -5.474 1.00 0.00 N ATOM 207 CA GLU A 17 6.436 2.704 -5.006 1.00 0.00 C ATOM 208 C GLU A 17 7.022 1.549 -4.199 1.00 0.00 C ATOM 209 O GLU A 17 8.178 1.170 -4.386 1.00 0.00 O ATOM 210 CB GLU A 17 6.414 3.976 -4.156 1.00 0.00 C ATOM 211 CG GLU A 17 6.245 5.249 -4.968 1.00 0.00 C ATOM 212 CD GLU A 17 7.327 5.421 -6.016 1.00 0.00 C ATOM 213 OE1 GLU A 17 7.214 4.797 -7.092 1.00 0.00 O ATOM 214 OE2 GLU A 17 8.286 6.178 -5.760 1.00 0.00 O ATOM 0 H GLU A 17 4.364 3.004 -5.122 1.00 0.00 H new ATOM 0 HA GLU A 17 7.067 2.870 -5.879 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.601 3.906 -3.433 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.342 4.039 -3.587 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.270 5.237 -5.456 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.255 6.108 -4.297 1.00 0.00 H new ATOM 221 N CYS A 18 6.215 0.995 -3.300 1.00 0.00 N ATOM 222 CA CYS A 18 6.651 -0.116 -2.463 1.00 0.00 C ATOM 223 C CYS A 18 5.589 -1.210 -2.414 1.00 0.00 C ATOM 224 O CYS A 18 5.907 -2.398 -2.373 1.00 0.00 O ATOM 225 CB CYS A 18 6.958 0.376 -1.047 1.00 0.00 C ATOM 226 SG CYS A 18 5.508 1.022 -0.154 1.00 0.00 S ATOM 0 H CYS A 18 5.255 1.298 -3.133 1.00 0.00 H new ATOM 0 HA CYS A 18 7.558 -0.534 -2.900 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.388 -0.445 -0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.716 1.158 -1.102 1.00 0.00 H new ATOM 0 HG CYS A 18 4.705 1.605 -0.994 1.00 0.00 H new ATOM 231 N GLY A 19 4.324 -0.800 -2.420 1.00 0.00 N ATOM 232 CA GLY A 19 3.234 -1.757 -2.376 1.00 0.00 C ATOM 233 C GLY A 19 3.036 -2.348 -0.994 1.00 0.00 C ATOM 234 O GLY A 19 3.571 -3.413 -0.683 1.00 0.00 O ATOM 0 H GLY A 19 4.035 0.178 -2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.313 -1.269 -2.694 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.431 -2.560 -3.086 1.00 0.00 H new ATOM 238 N LYS A 20 2.267 -1.656 -0.161 1.00 0.00 N ATOM 239 CA LYS A 20 2.000 -2.117 1.196 1.00 0.00 C ATOM 240 C LYS A 20 0.599 -2.712 1.303 1.00 0.00 C ATOM 241 O LYS A 20 0.394 -3.727 1.967 1.00 0.00 O ATOM 242 CB LYS A 20 2.152 -0.963 2.189 1.00 0.00 C ATOM 243 CG LYS A 20 2.210 -1.411 3.639 1.00 0.00 C ATOM 244 CD LYS A 20 2.345 -0.228 4.583 1.00 0.00 C ATOM 245 CE LYS A 20 2.537 -0.683 6.022 1.00 0.00 C ATOM 246 NZ LYS A 20 2.875 0.454 6.922 1.00 0.00 N ATOM 0 H LYS A 20 1.817 -0.773 -0.402 1.00 0.00 H new ATOM 0 HA LYS A 20 2.726 -2.894 1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.060 -0.409 1.952 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.316 -0.274 2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.308 -1.972 3.884 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.054 -2.087 3.778 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.192 0.387 4.279 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.455 0.398 4.514 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.626 -1.167 6.375 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.331 -1.428 6.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.998 0.103 7.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.758 0.900 6.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.106 1.154 6.901 1.00 0.00 H new ATOM 260 N GLY A 21 -0.362 -2.072 0.643 1.00 0.00 N ATOM 261 CA GLY A 21 -1.731 -2.554 0.675 1.00 0.00 C ATOM 262 C GLY A 21 -2.650 -1.635 1.456 1.00 0.00 C ATOM 263 O GLY A 21 -2.426 -1.380 2.639 1.00 0.00 O ATOM 0 H GLY A 21 -0.217 -1.229 0.087 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.102 -2.653 -0.345 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.753 -3.549 1.120 1.00 0.00 H new ATOM 267 N PHE A 22 -3.686 -1.134 0.792 1.00 0.00 N ATOM 268 CA PHE A 22 -4.641 -0.236 1.430 1.00 0.00 C ATOM 269 C PHE A 22 -6.071 -0.587 1.028 1.00 0.00 C ATOM 270 O PHE A 22 -6.294 -1.300 0.049 1.00 0.00 O ATOM 271 CB PHE A 22 -4.337 1.216 1.055 1.00 0.00 C ATOM 272 CG PHE A 22 -2.942 1.647 1.409 1.00 0.00 C ATOM 273 CD1 PHE A 22 -1.890 1.418 0.537 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.683 2.280 2.614 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.605 1.813 0.860 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.401 2.678 2.942 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.360 2.443 2.064 1.00 0.00 C ATOM 0 H PHE A 22 -3.886 -1.335 -0.188 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.546 -0.354 2.509 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.488 1.345 -0.017 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.049 1.870 1.558 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.076 0.925 -0.406 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.492 2.464 3.305 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.206 1.629 0.171 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.213 3.172 3.884 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.643 2.751 2.319 1.00 0.00 H new ATOM 287 N ILE A 23 -7.034 -0.082 1.792 1.00 0.00 N ATOM 288 CA ILE A 23 -8.442 -0.342 1.516 1.00 0.00 C ATOM 289 C ILE A 23 -9.056 0.782 0.688 1.00 0.00 C ATOM 290 O ILE A 23 -9.623 0.542 -0.379 1.00 0.00 O ATOM 291 CB ILE A 23 -9.249 -0.508 2.817 1.00 0.00 C ATOM 292 CG1 ILE A 23 -8.623 -1.592 3.697 1.00 0.00 C ATOM 293 CG2 ILE A 23 -10.699 -0.846 2.501 1.00 0.00 C ATOM 294 CD1 ILE A 23 -9.212 -1.654 5.089 1.00 0.00 C ATOM 0 H ILE A 23 -6.865 0.509 2.606 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.487 -1.272 0.950 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.227 0.435 3.364 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.751 -2.560 3.213 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.550 -1.413 3.773 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.257 -0.960 3.430 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.139 -0.043 1.910 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.741 -1.777 1.936 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.721 -2.444 5.657 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.060 -0.699 5.591 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.280 -1.864 5.023 1.00 0.00 H new ATOM 306 N CYS A 24 -8.940 2.007 1.187 1.00 0.00 N ATOM 307 CA CYS A 24 -9.483 3.170 0.493 1.00 0.00 C ATOM 308 C CYS A 24 -8.427 3.813 -0.399 1.00 0.00 C ATOM 309 O CYS A 24 -7.243 3.835 -0.060 1.00 0.00 O ATOM 310 CB CYS A 24 -10.008 4.192 1.502 1.00 0.00 C ATOM 311 SG CYS A 24 -11.512 3.675 2.363 1.00 0.00 S ATOM 0 H CYS A 24 -8.475 2.221 2.069 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.308 2.835 -0.136 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.230 4.391 2.239 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -10.203 5.131 0.984 1.00 0.00 H new ATOM 0 HG CYS A 24 -11.876 4.604 3.196 1.00 0.00 H new ATOM 317 N ARG A 25 -8.862 4.335 -1.541 1.00 0.00 N ATOM 318 CA ARG A 25 -7.954 4.977 -2.483 1.00 0.00 C ATOM 319 C ARG A 25 -7.272 6.184 -1.846 1.00 0.00 C ATOM 320 O ARG A 25 -6.045 6.266 -1.804 1.00 0.00 O ATOM 321 CB ARG A 25 -8.711 5.410 -3.740 1.00 0.00 C ATOM 322 CG ARG A 25 -9.217 4.247 -4.577 1.00 0.00 C ATOM 323 CD ARG A 25 -9.785 4.722 -5.905 1.00 0.00 C ATOM 324 NE ARG A 25 -10.049 3.612 -6.817 1.00 0.00 N ATOM 325 CZ ARG A 25 -10.745 3.733 -7.941 1.00 0.00 C ATOM 326 NH1 ARG A 25 -11.244 4.911 -8.292 1.00 0.00 N ATOM 327 NH2 ARG A 25 -10.942 2.676 -8.719 1.00 0.00 N ATOM 0 H ARG A 25 -9.838 4.326 -1.836 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.188 4.253 -2.760 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.557 6.032 -3.448 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.056 6.030 -4.353 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.402 3.546 -4.758 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.985 3.706 -4.024 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.709 5.273 -5.728 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.085 5.415 -6.371 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.678 2.693 -6.577 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.093 5.726 -7.698 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.778 5.001 -9.156 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.558 1.769 -8.454 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.477 2.771 -9.582 1.00 0.00 H new ATOM 341 N ARG A 26 -8.078 7.119 -1.351 1.00 0.00 N ATOM 342 CA ARG A 26 -7.553 8.322 -0.717 1.00 0.00 C ATOM 343 C ARG A 26 -6.313 8.003 0.113 1.00 0.00 C ATOM 344 O ARG A 26 -5.311 8.716 0.051 1.00 0.00 O ATOM 345 CB ARG A 26 -8.621 8.965 0.169 1.00 0.00 C ATOM 346 CG ARG A 26 -8.383 10.443 0.435 1.00 0.00 C ATOM 347 CD ARG A 26 -8.779 11.295 -0.761 1.00 0.00 C ATOM 348 NE ARG A 26 -8.061 12.567 -0.788 1.00 0.00 N ATOM 349 CZ ARG A 26 -8.397 13.616 -0.046 1.00 0.00 C ATOM 350 NH1 ARG A 26 -9.433 13.545 0.777 1.00 0.00 N ATOM 351 NH2 ARG A 26 -7.695 14.739 -0.127 1.00 0.00 N ATOM 0 H ARG A 26 -9.096 7.066 -1.377 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.272 9.023 -1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.595 8.842 -0.304 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.659 8.435 1.121 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.955 10.753 1.309 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.331 10.607 0.668 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.578 10.745 -1.680 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.852 11.485 -0.732 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.258 12.654 -1.411 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.975 12.683 0.842 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.689 14.352 1.346 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.897 14.797 -0.759 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.954 15.544 0.443 1.00 0.00 H new ATOM 365 N ASP A 27 -6.388 6.927 0.889 1.00 0.00 N ATOM 366 CA ASP A 27 -5.273 6.513 1.732 1.00 0.00 C ATOM 367 C ASP A 27 -4.019 6.276 0.896 1.00 0.00 C ATOM 368 O ASP A 27 -2.941 6.780 1.216 1.00 0.00 O ATOM 369 CB ASP A 27 -5.633 5.242 2.504 1.00 0.00 C ATOM 370 CG ASP A 27 -4.899 5.140 3.826 1.00 0.00 C ATOM 371 OD1 ASP A 27 -3.826 5.766 3.959 1.00 0.00 O ATOM 372 OD2 ASP A 27 -5.397 4.436 4.728 1.00 0.00 O ATOM 0 H ASP A 27 -7.210 6.326 0.951 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.070 7.315 2.442 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.708 5.223 2.686 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.398 4.370 1.893 1.00 0.00 H new ATOM 377 N LEU A 28 -4.166 5.506 -0.177 1.00 0.00 N ATOM 378 CA LEU A 28 -3.045 5.201 -1.059 1.00 0.00 C ATOM 379 C LEU A 28 -2.321 6.476 -1.480 1.00 0.00 C ATOM 380 O LEU A 28 -1.149 6.672 -1.158 1.00 0.00 O ATOM 381 CB LEU A 28 -3.535 4.447 -2.297 1.00 0.00 C ATOM 382 CG LEU A 28 -2.533 4.317 -3.444 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.280 3.590 -2.979 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.164 3.593 -4.624 1.00 0.00 C ATOM 0 H LEU A 28 -5.050 5.082 -0.457 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.344 4.571 -0.511 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.839 3.446 -1.991 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.426 4.949 -2.675 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.249 5.318 -3.767 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.578 3.507 -3.809 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.816 4.148 -2.166 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.547 2.593 -2.628 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.436 3.510 -5.431 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.478 2.596 -4.314 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.031 4.154 -4.974 1.00 0.00 H new ATOM 396 N TYR A 29 -3.027 7.341 -2.200 1.00 0.00 N ATOM 397 CA TYR A 29 -2.452 8.598 -2.665 1.00 0.00 C ATOM 398 C TYR A 29 -1.729 9.319 -1.531 1.00 0.00 C ATOM 399 O TYR A 29 -0.607 9.797 -1.699 1.00 0.00 O ATOM 400 CB TYR A 29 -3.544 9.499 -3.244 1.00 0.00 C ATOM 401 CG TYR A 29 -3.913 9.164 -4.671 1.00 0.00 C ATOM 402 CD1 TYR A 29 -4.491 7.942 -4.991 1.00 0.00 C ATOM 403 CD2 TYR A 29 -3.682 10.069 -5.700 1.00 0.00 C ATOM 404 CE1 TYR A 29 -4.829 7.631 -6.294 1.00 0.00 C ATOM 405 CE2 TYR A 29 -4.018 9.767 -7.006 1.00 0.00 C ATOM 406 CZ TYR A 29 -4.591 8.546 -7.298 1.00 0.00 C ATOM 407 OH TYR A 29 -4.926 8.241 -8.597 1.00 0.00 O ATOM 0 H TYR A 29 -3.998 7.195 -2.474 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.727 8.370 -3.446 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.435 9.423 -2.620 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.210 10.536 -3.198 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.679 7.223 -4.208 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.232 11.025 -5.475 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.277 6.676 -6.525 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.833 10.482 -7.794 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.693 8.994 -9.180 1.00 0.00 H new ATOM 417 N THR A 30 -2.381 9.393 -0.375 1.00 0.00 N ATOM 418 CA THR A 30 -1.803 10.055 0.787 1.00 0.00 C ATOM 419 C THR A 30 -0.437 9.472 1.129 1.00 0.00 C ATOM 420 O THR A 30 0.546 10.202 1.261 1.00 0.00 O ATOM 421 CB THR A 30 -2.722 9.935 2.017 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.014 10.476 1.719 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.126 10.663 3.212 1.00 0.00 C ATOM 0 H THR A 30 -3.310 9.002 -0.219 1.00 0.00 H new ATOM 0 HA THR A 30 -1.691 11.108 0.528 1.00 0.00 H new ATOM 0 HB THR A 30 -2.820 8.879 2.267 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.553 9.800 1.258 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.793 10.564 4.068 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.156 10.229 3.456 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.001 11.718 2.970 1.00 0.00 H new ATOM 431 N HIS A 31 -0.380 8.151 1.271 1.00 0.00 N ATOM 432 CA HIS A 31 0.867 7.470 1.597 1.00 0.00 C ATOM 433 C HIS A 31 1.982 7.895 0.646 1.00 0.00 C ATOM 434 O HIS A 31 3.133 8.057 1.055 1.00 0.00 O ATOM 435 CB HIS A 31 0.677 5.954 1.533 1.00 0.00 C ATOM 436 CG HIS A 31 1.947 5.201 1.281 1.00 0.00 C ATOM 437 ND1 HIS A 31 2.990 5.163 2.182 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.337 4.453 0.223 1.00 0.00 C ATOM 439 CE1 HIS A 31 3.969 4.425 1.688 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.597 3.982 0.500 1.00 0.00 N ATOM 0 H HIS A 31 -1.183 7.532 1.165 1.00 0.00 H new ATOM 0 HA HIS A 31 1.151 7.750 2.611 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.241 5.611 2.471 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.038 5.719 0.744 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.004 5.631 3.088 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.764 4.262 -0.672 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.912 4.219 2.173 1.00 0.00 H new ATOM 448 N HIS A 32 1.635 8.072 -0.624 1.00 0.00 N ATOM 449 CA HIS A 32 2.607 8.478 -1.633 1.00 0.00 C ATOM 450 C HIS A 32 3.399 9.695 -1.166 1.00 0.00 C ATOM 451 O HIS A 32 4.476 9.984 -1.687 1.00 0.00 O ATOM 452 CB HIS A 32 1.902 8.790 -2.954 1.00 0.00 C ATOM 453 CG HIS A 32 2.754 8.542 -4.161 1.00 0.00 C ATOM 454 ND1 HIS A 32 3.460 9.539 -4.801 1.00 0.00 N ATOM 455 CD2 HIS A 32 3.013 7.402 -4.842 1.00 0.00 C ATOM 456 CE1 HIS A 32 4.115 9.022 -5.826 1.00 0.00 C ATOM 457 NE2 HIS A 32 3.861 7.727 -5.873 1.00 0.00 N ATOM 0 H HIS A 32 0.688 7.941 -0.979 1.00 0.00 H new ATOM 0 HA HIS A 32 3.301 7.652 -1.786 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.999 8.184 -3.026 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.586 9.833 -2.950 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.625 6.419 -4.617 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.750 9.566 -6.509 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.234 7.074 -6.562 1.00 0.00 H new ATOM 465 N MET A 33 2.858 10.405 -0.181 1.00 0.00 N ATOM 466 CA MET A 33 3.516 11.590 0.356 1.00 0.00 C ATOM 467 C MET A 33 4.913 11.253 0.867 1.00 0.00 C ATOM 468 O MET A 33 5.863 12.005 0.647 1.00 0.00 O ATOM 469 CB MET A 33 2.680 12.195 1.486 1.00 0.00 C ATOM 470 CG MET A 33 1.532 13.062 0.995 1.00 0.00 C ATOM 471 SD MET A 33 1.038 14.309 2.201 1.00 0.00 S ATOM 472 CE MET A 33 0.654 13.278 3.615 1.00 0.00 C ATOM 0 H MET A 33 1.967 10.180 0.261 1.00 0.00 H new ATOM 0 HA MET A 33 3.609 12.319 -0.449 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.279 11.390 2.101 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.328 12.793 2.126 1.00 0.00 H new ATOM 0 HG2 MET A 33 1.825 13.555 0.068 1.00 0.00 H new ATOM 0 HG3 MET A 33 0.676 12.428 0.763 1.00 0.00 H new ATOM 0 HE1 MET A 33 -0.070 13.787 4.251 1.00 0.00 H new ATOM 0 HE2 MET A 33 0.234 12.332 3.272 1.00 0.00 H new ATOM 0 HE3 MET A 33 1.564 13.086 4.183 1.00 0.00 H new ATOM 482 N VAL A 34 5.031 10.118 1.548 1.00 0.00 N ATOM 483 CA VAL A 34 6.313 9.681 2.089 1.00 0.00 C ATOM 484 C VAL A 34 7.264 9.259 0.975 1.00 0.00 C ATOM 485 O VAL A 34 8.479 9.204 1.169 1.00 0.00 O ATOM 486 CB VAL A 34 6.137 8.507 3.071 1.00 0.00 C ATOM 487 CG1 VAL A 34 5.228 8.907 4.224 1.00 0.00 C ATOM 488 CG2 VAL A 34 5.589 7.286 2.348 1.00 0.00 C ATOM 0 H VAL A 34 4.255 9.484 1.738 1.00 0.00 H new ATOM 0 HA VAL A 34 6.738 10.531 2.623 1.00 0.00 H new ATOM 0 HB VAL A 34 7.113 8.250 3.482 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.115 8.065 4.907 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.666 9.751 4.757 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.250 9.192 3.835 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.471 6.466 3.057 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.621 7.528 1.908 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.281 6.988 1.561 1.00 0.00 H new ATOM 498 N HIS A 35 6.704 8.963 -0.193 1.00 0.00 N ATOM 499 CA HIS A 35 7.503 8.546 -1.340 1.00 0.00 C ATOM 500 C HIS A 35 7.998 9.757 -2.126 1.00 0.00 C ATOM 501 O HIS A 35 9.059 9.715 -2.751 1.00 0.00 O ATOM 502 CB HIS A 35 6.686 7.631 -2.253 1.00 0.00 C ATOM 503 CG HIS A 35 6.688 6.197 -1.821 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.845 5.482 -1.592 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.666 5.345 -1.575 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.534 4.252 -1.226 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.218 4.143 -1.207 1.00 0.00 N ATOM 0 H HIS A 35 5.700 9.004 -0.371 1.00 0.00 H new ATOM 0 HA HIS A 35 8.368 7.997 -0.968 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.657 7.990 -2.287 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.081 7.697 -3.267 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.612 5.569 -1.654 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.236 3.468 -0.983 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.696 3.302 -0.959 1.00 0.00 H new ATOM 515 N THR A 36 7.223 10.837 -2.090 1.00 0.00 N ATOM 516 CA THR A 36 7.582 12.058 -2.800 1.00 0.00 C ATOM 517 C THR A 36 7.914 13.183 -1.825 1.00 0.00 C ATOM 518 O THR A 36 7.871 14.359 -2.182 1.00 0.00 O ATOM 519 CB THR A 36 6.446 12.521 -3.732 1.00 0.00 C ATOM 520 OG1 THR A 36 6.858 13.675 -4.472 1.00 0.00 O ATOM 521 CG2 THR A 36 5.190 12.844 -2.936 1.00 0.00 C ATOM 0 H THR A 36 6.343 10.890 -1.577 1.00 0.00 H new ATOM 0 HA THR A 36 8.463 11.828 -3.400 1.00 0.00 H new ATOM 0 HB THR A 36 6.220 11.709 -4.423 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.251 14.333 -3.861 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.402 13.169 -3.616 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.862 11.955 -2.398 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.405 13.640 -2.224 1.00 0.00 H new