USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 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 30:sc= -0.385 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= 0.999 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.65 K(o=-6.3,f=-9.1) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -5.29! C(o=-6.3!,f=-5.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc=-0.00794 X(o=-0.0079,f=-0.28) USER MOD Single : A 30 LYS NZ :NH3+ 149:sc= -0.034 (180deg=-1.18) USER MOD Single : A 32 GLN : amide:sc= -0.841 X(o=-0.84,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.733 -0.497 -6.516 1.00 0.00 N ATOM 125 CA PRO A 12 -9.833 0.395 -7.675 1.00 0.00 C ATOM 126 C PRO A 12 -8.540 1.162 -7.930 1.00 0.00 C ATOM 127 O PRO A 12 -8.345 1.730 -9.005 1.00 0.00 O ATOM 128 CB PRO A 12 -10.957 1.358 -7.286 1.00 0.00 C ATOM 129 CG PRO A 12 -10.958 1.357 -5.796 1.00 0.00 C ATOM 130 CD PRO A 12 -10.549 -0.030 -5.383 1.00 0.00 C ATOM 0 HA PRO A 12 -10.024 -0.155 -8.597 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.776 2.358 -7.681 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.917 1.027 -7.683 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.264 2.101 -5.405 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.945 1.605 -5.406 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.979 -0.021 -4.454 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.414 -0.672 -5.220 1.00 0.00 H new ATOM 138 N TYR A 13 -7.658 1.173 -6.936 1.00 0.00 N ATOM 139 CA TYR A 13 -6.384 1.871 -7.053 1.00 0.00 C ATOM 140 C TYR A 13 -5.271 1.094 -6.356 1.00 0.00 C ATOM 141 O TYR A 13 -5.366 0.782 -5.169 1.00 0.00 O ATOM 142 CB TYR A 13 -6.491 3.275 -6.455 1.00 0.00 C ATOM 143 CG TYR A 13 -7.749 4.010 -6.859 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.991 4.337 -8.188 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.697 4.378 -5.912 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.138 5.009 -8.561 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.848 5.049 -6.276 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.064 5.363 -7.602 1.00 0.00 C ATOM 149 OH TYR A 13 -11.209 6.032 -7.970 1.00 0.00 O ATOM 0 H TYR A 13 -7.803 0.706 -6.041 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.139 1.951 -8.112 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.456 3.202 -5.368 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.624 3.859 -6.763 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.269 4.061 -8.942 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.531 4.135 -4.873 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.309 5.256 -9.598 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.575 5.326 -5.527 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.756 6.206 -7.176 1.00 0.00 H new ATOM 159 N ILE A 14 -4.217 0.785 -7.104 1.00 0.00 N ATOM 160 CA ILE A 14 -3.085 0.045 -6.559 1.00 0.00 C ATOM 161 C ILE A 14 -1.763 0.625 -7.049 1.00 0.00 C ATOM 162 O ILE A 14 -1.483 0.635 -8.248 1.00 0.00 O ATOM 163 CB ILE A 14 -3.151 -1.446 -6.939 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.446 -2.070 -6.417 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.941 -2.186 -6.389 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.662 -3.493 -6.884 1.00 0.00 C ATOM 0 H ILE A 14 -4.123 1.035 -8.088 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.140 0.137 -5.474 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.141 -1.530 -8.026 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.435 -2.051 -5.327 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.290 -1.459 -6.738 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.002 -3.239 -6.666 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.031 -1.754 -6.804 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.923 -2.097 -5.303 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.599 -3.872 -6.476 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.705 -3.516 -7.973 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.838 -4.118 -6.540 1.00 0.00 H new ATOM 178 N CYS A 15 -0.951 1.107 -6.113 1.00 0.00 N ATOM 179 CA CYS A 15 0.343 1.688 -6.449 1.00 0.00 C ATOM 180 C CYS A 15 1.182 0.711 -7.268 1.00 0.00 C ATOM 181 O CYS A 15 1.301 -0.464 -6.921 1.00 0.00 O ATOM 182 CB CYS A 15 1.095 2.079 -5.175 1.00 0.00 C ATOM 183 SG CYS A 15 2.660 2.961 -5.477 1.00 0.00 S ATOM 0 H CYS A 15 -1.167 1.106 -5.116 1.00 0.00 H new ATOM 0 HA CYS A 15 0.168 2.581 -7.049 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.448 2.707 -4.563 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.303 1.178 -4.598 1.00 0.00 H new ATOM 0 HG CYS A 15 2.571 3.637 -6.584 1.00 0.00 H new ATOM 188 N ALA A 16 1.762 1.206 -8.357 1.00 0.00 N ATOM 189 CA ALA A 16 2.591 0.379 -9.224 1.00 0.00 C ATOM 190 C ALA A 16 4.065 0.497 -8.850 1.00 0.00 C ATOM 191 O ALA A 16 4.867 -0.380 -9.170 1.00 0.00 O ATOM 192 CB ALA A 16 2.381 0.766 -10.681 1.00 0.00 C ATOM 0 H ALA A 16 1.673 2.176 -8.659 1.00 0.00 H new ATOM 0 HA ALA A 16 2.291 -0.660 -9.089 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.007 0.140 -11.317 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.334 0.623 -10.948 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.652 1.812 -10.822 1.00 0.00 H new ATOM 198 N GLU A 17 4.413 1.586 -8.172 1.00 0.00 N ATOM 199 CA GLU A 17 5.792 1.817 -7.757 1.00 0.00 C ATOM 200 C GLU A 17 6.270 0.712 -6.820 1.00 0.00 C ATOM 201 O GLU A 17 7.407 0.248 -6.918 1.00 0.00 O ATOM 202 CB GLU A 17 5.918 3.177 -7.066 1.00 0.00 C ATOM 203 CG GLU A 17 5.795 4.356 -8.017 1.00 0.00 C ATOM 204 CD GLU A 17 5.217 5.588 -7.347 1.00 0.00 C ATOM 205 OE1 GLU A 17 4.360 5.430 -6.452 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.623 6.709 -7.717 1.00 0.00 O ATOM 0 H GLU A 17 3.761 2.321 -7.899 1.00 0.00 H new ATOM 0 HA GLU A 17 6.419 1.810 -8.648 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.148 3.258 -6.299 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.881 3.229 -6.558 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.778 4.595 -8.423 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.163 4.074 -8.859 1.00 0.00 H new ATOM 213 N CYS A 18 5.396 0.296 -5.910 1.00 0.00 N ATOM 214 CA CYS A 18 5.727 -0.754 -4.954 1.00 0.00 C ATOM 215 C CYS A 18 4.779 -1.940 -5.098 1.00 0.00 C ATOM 216 O CYS A 18 5.212 -3.090 -5.162 1.00 0.00 O ATOM 217 CB CYS A 18 5.667 -0.209 -3.525 1.00 0.00 C ATOM 218 SG CYS A 18 4.127 0.684 -3.135 1.00 0.00 S ATOM 0 H CYS A 18 4.452 0.670 -5.814 1.00 0.00 H new ATOM 0 HA CYS A 18 6.741 -1.095 -5.164 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.781 -1.038 -2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.513 0.460 -3.367 1.00 0.00 H new ATOM 0 HG CYS A 18 3.812 1.461 -4.129 1.00 0.00 H new ATOM 223 N GLY A 19 3.482 -1.652 -5.148 1.00 0.00 N ATOM 224 CA GLY A 19 2.493 -2.705 -5.285 1.00 0.00 C ATOM 225 C GLY A 19 1.537 -2.758 -4.110 1.00 0.00 C ATOM 226 O GLY A 19 1.106 -3.835 -3.698 1.00 0.00 O ATOM 0 H GLY A 19 3.099 -0.708 -5.096 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.927 -2.550 -6.204 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.000 -3.665 -5.381 1.00 0.00 H new ATOM 230 N LYS A 20 1.205 -1.591 -3.566 1.00 0.00 N ATOM 231 CA LYS A 20 0.294 -1.507 -2.431 1.00 0.00 C ATOM 232 C LYS A 20 -1.145 -1.315 -2.900 1.00 0.00 C ATOM 233 O LYS A 20 -1.392 -1.012 -4.067 1.00 0.00 O ATOM 234 CB LYS A 20 0.699 -0.354 -1.510 1.00 0.00 C ATOM 235 CG LYS A 20 0.070 -0.429 -0.129 1.00 0.00 C ATOM 236 CD LYS A 20 0.703 0.568 0.826 1.00 0.00 C ATOM 237 CE LYS A 20 0.450 0.188 2.277 1.00 0.00 C ATOM 238 NZ LYS A 20 -0.865 0.691 2.761 1.00 0.00 N ATOM 0 H LYS A 20 1.554 -0.690 -3.894 1.00 0.00 H new ATOM 0 HA LYS A 20 0.355 -2.445 -1.879 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.784 -0.347 -1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.418 0.590 -1.978 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.000 -0.234 -0.204 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.183 -1.437 0.269 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.776 0.617 0.644 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.301 1.563 0.634 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.484 -0.897 2.380 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.246 0.592 2.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.000 0.411 3.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.888 1.728 2.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.627 0.285 2.181 1.00 0.00 H new ATOM 252 N ALA A 21 -2.091 -1.493 -1.984 1.00 0.00 N ATOM 253 CA ALA A 21 -3.504 -1.336 -2.304 1.00 0.00 C ATOM 254 C ALA A 21 -4.128 -0.205 -1.493 1.00 0.00 C ATOM 255 O ALA A 21 -3.693 0.087 -0.379 1.00 0.00 O ATOM 256 CB ALA A 21 -4.249 -2.639 -2.056 1.00 0.00 C ATOM 0 H ALA A 21 -1.904 -1.746 -1.014 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.586 -1.079 -3.360 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.303 -2.507 -2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.827 -3.424 -2.683 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.151 -2.920 -1.008 1.00 0.00 H new ATOM 262 N PHE A 22 -5.149 0.430 -2.060 1.00 0.00 N ATOM 263 CA PHE A 22 -5.831 1.531 -1.390 1.00 0.00 C ATOM 264 C PHE A 22 -7.325 1.514 -1.701 1.00 0.00 C ATOM 265 O PHE A 22 -7.778 0.795 -2.592 1.00 0.00 O ATOM 266 CB PHE A 22 -5.225 2.869 -1.816 1.00 0.00 C ATOM 267 CG PHE A 22 -3.757 2.984 -1.519 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.816 2.490 -2.409 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.317 3.585 -0.351 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.465 2.593 -2.139 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.967 3.692 -0.076 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.040 3.196 -0.971 1.00 0.00 C ATOM 0 H PHE A 22 -5.522 0.201 -2.981 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.700 1.407 -0.315 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.383 3.006 -2.886 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.754 3.676 -1.310 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.143 2.019 -3.324 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.038 3.975 0.353 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.742 2.203 -2.840 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.637 4.163 0.838 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.016 3.279 -0.758 1.00 0.00 H new ATOM 282 N THR A 23 -8.087 2.312 -0.959 1.00 0.00 N ATOM 283 CA THR A 23 -9.529 2.389 -1.154 1.00 0.00 C ATOM 284 C THR A 23 -9.942 3.763 -1.669 1.00 0.00 C ATOM 285 O THR A 23 -10.763 3.873 -2.580 1.00 0.00 O ATOM 286 CB THR A 23 -10.288 2.095 0.154 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.922 0.804 0.654 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.792 2.149 -0.070 1.00 0.00 C ATOM 0 H THR A 23 -7.729 2.914 -0.218 1.00 0.00 H new ATOM 0 HA THR A 23 -9.789 1.633 -1.895 1.00 0.00 H new ATOM 0 HB THR A 23 -10.017 2.857 0.884 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.408 0.626 1.486 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.307 1.938 0.867 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.072 3.142 -0.423 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.076 1.406 -0.815 1.00 0.00 H new ATOM 296 N ILE A 24 -9.367 4.807 -1.083 1.00 0.00 N ATOM 297 CA ILE A 24 -9.675 6.174 -1.485 1.00 0.00 C ATOM 298 C ILE A 24 -8.566 6.754 -2.356 1.00 0.00 C ATOM 299 O ILE A 24 -7.384 6.641 -2.030 1.00 0.00 O ATOM 300 CB ILE A 24 -9.883 7.088 -0.263 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.738 6.380 0.790 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.530 8.398 -0.685 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.918 7.181 2.061 1.00 0.00 C ATOM 0 H ILE A 24 -8.685 4.733 -0.328 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.601 6.132 -2.059 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.910 7.311 0.175 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.718 6.163 0.365 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.278 5.423 1.036 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.670 9.033 0.190 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.887 8.907 -1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.497 8.195 -1.145 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.534 6.618 2.762 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.944 7.375 2.510 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.406 8.128 1.828 1.00 0.00 H new ATOM 315 N ARG A 25 -8.955 7.375 -3.465 1.00 0.00 N ATOM 316 CA ARG A 25 -7.993 7.973 -4.383 1.00 0.00 C ATOM 317 C ARG A 25 -6.949 8.786 -3.623 1.00 0.00 C ATOM 318 O ARG A 25 -5.751 8.675 -3.884 1.00 0.00 O ATOM 319 CB ARG A 25 -8.711 8.866 -5.396 1.00 0.00 C ATOM 320 CG ARG A 25 -10.105 8.380 -5.756 1.00 0.00 C ATOM 321 CD ARG A 25 -11.157 8.974 -4.832 1.00 0.00 C ATOM 322 NE ARG A 25 -11.684 10.237 -5.343 1.00 0.00 N ATOM 323 CZ ARG A 25 -12.879 10.719 -5.020 1.00 0.00 C ATOM 324 NH1 ARG A 25 -13.667 10.047 -4.192 1.00 0.00 N ATOM 325 NH2 ARG A 25 -13.288 11.875 -5.526 1.00 0.00 N ATOM 0 H ARG A 25 -9.929 7.477 -3.749 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.485 7.167 -4.914 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.781 9.876 -4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.111 8.926 -6.304 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.331 8.650 -6.788 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.139 7.292 -5.697 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.974 8.263 -4.709 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.723 9.135 -3.845 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.103 10.778 -5.983 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.356 9.158 -3.801 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -14.584 10.420 -3.946 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.685 12.395 -6.164 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.206 12.244 -5.277 1.00 0.00 H new ATOM 339 N SER A 26 -7.412 9.603 -2.682 1.00 0.00 N ATOM 340 CA SER A 26 -6.518 10.437 -1.887 1.00 0.00 C ATOM 341 C SER A 26 -5.567 9.579 -1.058 1.00 0.00 C ATOM 342 O SER A 26 -4.404 9.931 -0.866 1.00 0.00 O ATOM 343 CB SER A 26 -7.327 11.356 -0.969 1.00 0.00 C ATOM 344 OG SER A 26 -6.486 12.285 -0.307 1.00 0.00 O ATOM 0 H SER A 26 -8.400 9.705 -2.452 1.00 0.00 H new ATOM 0 HA SER A 26 -5.926 11.046 -2.570 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.076 11.891 -1.553 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.864 10.758 -0.233 1.00 0.00 H new ATOM 0 HG SER A 26 -7.027 12.861 0.272 1.00 0.00 H new ATOM 350 N ASN A 27 -6.072 8.451 -0.570 1.00 0.00 N ATOM 351 CA ASN A 27 -5.269 7.542 0.239 1.00 0.00 C ATOM 352 C ASN A 27 -4.045 7.061 -0.535 1.00 0.00 C ATOM 353 O ASN A 27 -2.978 6.843 0.041 1.00 0.00 O ATOM 354 CB ASN A 27 -6.109 6.342 0.682 1.00 0.00 C ATOM 355 CG ASN A 27 -5.552 5.673 1.923 1.00 0.00 C ATOM 356 OD1 ASN A 27 -4.376 5.832 2.253 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.395 4.918 2.618 1.00 0.00 N ATOM 0 H ASN A 27 -7.033 8.145 -0.721 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.929 8.085 1.121 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.130 6.669 0.876 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.156 5.615 -0.129 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.076 4.442 3.462 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.361 4.814 2.308 1.00 0.00 H new ATOM 364 N LEU A 28 -4.207 6.899 -1.844 1.00 0.00 N ATOM 365 CA LEU A 28 -3.115 6.445 -2.698 1.00 0.00 C ATOM 366 C LEU A 28 -2.299 7.626 -3.213 1.00 0.00 C ATOM 367 O LEU A 28 -1.075 7.548 -3.320 1.00 0.00 O ATOM 368 CB LEU A 28 -3.665 5.638 -3.876 1.00 0.00 C ATOM 369 CG LEU A 28 -2.715 5.443 -5.058 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.741 4.309 -4.778 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.499 5.172 -6.334 1.00 0.00 C ATOM 0 H LEU A 28 -5.083 7.075 -2.336 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.461 5.808 -2.102 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.963 4.656 -3.510 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.567 6.131 -4.238 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.143 6.361 -5.195 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.073 4.185 -5.630 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.156 4.543 -3.889 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.296 3.385 -4.614 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.806 5.036 -7.165 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.097 4.270 -6.209 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.156 6.016 -6.544 1.00 0.00 H new ATOM 383 N ILE A 29 -2.985 8.720 -3.529 1.00 0.00 N ATOM 384 CA ILE A 29 -2.323 9.918 -4.029 1.00 0.00 C ATOM 385 C ILE A 29 -1.329 10.463 -3.009 1.00 0.00 C ATOM 386 O ILE A 29 -0.294 11.022 -3.371 1.00 0.00 O ATOM 387 CB ILE A 29 -3.341 11.020 -4.376 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.275 10.548 -5.493 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.621 12.297 -4.785 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.656 11.162 -5.425 1.00 0.00 C ATOM 0 H ILE A 29 -3.999 8.801 -3.447 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.789 9.629 -4.935 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.941 11.232 -3.491 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.826 10.788 -6.457 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.366 9.463 -5.446 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.354 13.066 -5.027 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.993 12.640 -3.963 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.999 12.100 -5.658 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.264 10.783 -6.247 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.124 10.900 -4.476 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.576 12.246 -5.503 1.00 0.00 H new ATOM 402 N LYS A 30 -1.650 10.296 -1.730 1.00 0.00 N ATOM 403 CA LYS A 30 -0.785 10.768 -0.656 1.00 0.00 C ATOM 404 C LYS A 30 0.364 9.793 -0.414 1.00 0.00 C ATOM 405 O LYS A 30 1.336 10.121 0.267 1.00 0.00 O ATOM 406 CB LYS A 30 -1.591 10.952 0.632 1.00 0.00 C ATOM 407 CG LYS A 30 -0.851 11.730 1.706 1.00 0.00 C ATOM 408 CD LYS A 30 -1.522 11.584 3.062 1.00 0.00 C ATOM 409 CE LYS A 30 -2.602 12.635 3.266 1.00 0.00 C ATOM 410 NZ LYS A 30 -3.857 12.288 2.543 1.00 0.00 N ATOM 0 H LYS A 30 -2.504 9.837 -1.412 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.366 11.729 -0.956 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.522 11.468 0.398 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.860 9.972 1.025 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.178 11.377 1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.810 12.784 1.431 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.960 10.590 3.147 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.774 11.671 3.850 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.813 12.737 4.331 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.238 13.602 2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.674 12.662 3.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.835 12.705 1.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.939 11.254 2.467 1.00 0.00 H new ATOM 424 N HIS A 31 0.246 8.595 -0.978 1.00 0.00 N ATOM 425 CA HIS A 31 1.276 7.574 -0.825 1.00 0.00 C ATOM 426 C HIS A 31 2.260 7.616 -1.990 1.00 0.00 C ATOM 427 O HIS A 31 3.457 7.824 -1.795 1.00 0.00 O ATOM 428 CB HIS A 31 0.639 6.187 -0.730 1.00 0.00 C ATOM 429 CG HIS A 31 1.567 5.074 -1.109 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.321 4.377 -0.188 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.860 4.538 -2.316 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.039 3.461 -0.813 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.777 3.537 -2.106 1.00 0.00 N ATOM 0 H HIS A 31 -0.552 8.308 -1.545 1.00 0.00 H new ATOM 0 HA HIS A 31 1.822 7.779 0.096 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.289 6.026 0.290 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.238 6.154 -1.377 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.449 4.841 -3.268 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.724 2.768 -0.347 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.189 2.948 -2.830 1.00 0.00 H new ATOM 441 N GLN A 32 1.746 7.417 -3.200 1.00 0.00 N ATOM 442 CA GLN A 32 2.581 7.431 -4.395 1.00 0.00 C ATOM 443 C GLN A 32 3.660 8.504 -4.293 1.00 0.00 C ATOM 444 O GLN A 32 4.737 8.374 -4.874 1.00 0.00 O ATOM 445 CB GLN A 32 1.723 7.670 -5.639 1.00 0.00 C ATOM 446 CG GLN A 32 1.033 6.416 -6.152 1.00 0.00 C ATOM 447 CD GLN A 32 0.377 6.623 -7.503 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.601 7.635 -8.167 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.439 5.661 -7.918 1.00 0.00 N ATOM 0 H GLN A 32 0.757 7.244 -3.378 1.00 0.00 H new ATOM 0 HA GLN A 32 3.068 6.459 -4.479 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.968 8.422 -5.411 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.351 8.079 -6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.762 5.609 -6.226 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.279 6.100 -5.431 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.596 4.839 -7.335 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.909 5.744 -8.820 1.00 0.00 H new ATOM 458 N LYS A 33 3.363 9.565 -3.551 1.00 0.00 N ATOM 459 CA LYS A 33 4.307 10.662 -3.371 1.00 0.00 C ATOM 460 C LYS A 33 5.628 10.155 -2.801 1.00 0.00 C ATOM 461 O LYS A 33 6.701 10.495 -3.301 1.00 0.00 O ATOM 462 CB LYS A 33 3.714 11.726 -2.444 1.00 0.00 C ATOM 463 CG LYS A 33 3.676 11.307 -0.985 1.00 0.00 C ATOM 464 CD LYS A 33 2.920 12.316 -0.136 1.00 0.00 C ATOM 465 CE LYS A 33 3.781 13.525 0.192 1.00 0.00 C ATOM 466 NZ LYS A 33 2.995 14.603 0.855 1.00 0.00 N ATOM 0 H LYS A 33 2.475 9.689 -3.064 1.00 0.00 H new ATOM 0 HA LYS A 33 4.499 11.106 -4.348 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.298 12.642 -2.535 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.701 11.959 -2.773 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.202 10.329 -0.898 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.694 11.203 -0.609 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.024 12.639 -0.665 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.591 11.841 0.788 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.601 13.221 0.843 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.227 13.912 -0.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.618 15.410 1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.228 14.911 0.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.590 14.242 1.742 1.00 0.00 H new ATOM 480 N ILE A 34 5.542 9.340 -1.756 1.00 0.00 N ATOM 481 CA ILE A 34 6.730 8.785 -1.120 1.00 0.00 C ATOM 482 C ILE A 34 7.761 8.358 -2.160 1.00 0.00 C ATOM 483 O ILE A 34 8.962 8.343 -1.890 1.00 0.00 O ATOM 484 CB ILE A 34 6.382 7.575 -0.234 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.110 6.342 -1.099 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.178 7.889 0.642 1.00 0.00 C ATOM 487 CD1 ILE A 34 5.924 5.072 -0.299 1.00 0.00 C ATOM 0 H ILE A 34 4.661 9.049 -1.331 1.00 0.00 H new ATOM 0 HA ILE A 34 7.150 9.573 -0.496 1.00 0.00 H new ATOM 0 HB ILE A 34 7.233 7.361 0.413 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.217 6.518 -1.698 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.938 6.206 -1.794 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.944 7.024 1.263 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.405 8.743 1.280 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.321 8.125 0.011 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.735 4.239 -0.977 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.826 4.871 0.280 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.077 5.189 0.377 1.00 0.00 H new ATOM 499 N HIS A 35 7.283 8.014 -3.352 1.00 0.00 N ATOM 500 CA HIS A 35 8.164 7.589 -4.435 1.00 0.00 C ATOM 501 C HIS A 35 8.714 8.794 -5.192 1.00 0.00 C ATOM 502 O HIS A 35 9.874 8.805 -5.605 1.00 0.00 O ATOM 503 CB HIS A 35 7.415 6.667 -5.397 1.00 0.00 C ATOM 504 CG HIS A 35 6.963 5.385 -4.768 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.793 4.298 -4.595 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.759 5.021 -4.268 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.118 3.319 -4.017 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.882 3.733 -3.808 1.00 0.00 N ATOM 0 H HIS A 35 6.292 8.021 -3.592 1.00 0.00 H new ATOM 0 HA HIS A 35 9.000 7.044 -3.998 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.547 7.195 -5.791 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.061 6.438 -6.245 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.868 5.630 -4.237 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.511 2.346 -3.760 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.139 3.185 -3.375 1.00 0.00 H new ATOM 516 N THR A 36 7.874 9.809 -5.371 1.00 0.00 N ATOM 517 CA THR A 36 8.276 11.018 -6.079 1.00 0.00 C ATOM 518 C THR A 36 9.589 11.565 -5.532 1.00 0.00 C ATOM 519 O THR A 36 9.885 11.427 -4.345 1.00 0.00 O ATOM 520 CB THR A 36 7.196 12.112 -5.980 1.00 0.00 C ATOM 521 OG1 THR A 36 5.948 11.614 -6.474 1.00 0.00 O ATOM 522 CG2 THR A 36 7.603 13.347 -6.769 1.00 0.00 C ATOM 0 H THR A 36 6.911 9.818 -5.035 1.00 0.00 H new ATOM 0 HA THR A 36 8.409 10.742 -7.125 1.00 0.00 H new ATOM 0 HB THR A 36 7.087 12.390 -4.932 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.266 12.315 -6.406 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.825 14.106 -6.684 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.539 13.741 -6.372 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.738 13.081 -7.817 1.00 0.00 H new