USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 202 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 179:sc= -0.637 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -1.38 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -0.273 K(o=-9.3,f=-12) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -7.06! C(o=-9.3!,f=-9.6!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000374) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -1.55 K(o=-1.5,f=-3.8!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.057 X(o=-0.057,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 32 GLN : amide:sc= -0.905 K(o=-0.9,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.918 -9.398 1.240 1.00 0.00 N ATOM 103 CA LYS A 11 -3.619 -8.120 1.231 1.00 0.00 C ATOM 104 C LYS A 11 -4.310 -7.888 -0.110 1.00 0.00 C ATOM 105 O LYS A 11 -3.801 -8.255 -1.169 1.00 0.00 O ATOM 106 CB LYS A 11 -2.644 -6.977 1.518 1.00 0.00 C ATOM 107 CG LYS A 11 -2.281 -6.842 2.987 1.00 0.00 C ATOM 108 CD LYS A 11 -1.062 -7.679 3.340 1.00 0.00 C ATOM 109 CE LYS A 11 -0.958 -7.907 4.840 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.297 -9.202 5.159 1.00 0.00 N ATOM 0 HA LYS A 11 -4.379 -8.146 2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.733 -7.134 0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.083 -6.041 1.173 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.084 -5.795 3.219 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.126 -7.152 3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.118 -8.640 2.828 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.161 -7.180 2.983 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.396 -7.091 5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.955 -7.890 5.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.245 -9.320 6.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.847 -9.983 4.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.664 -9.209 4.761 1.00 0.00 H new ATOM 124 N PRO A 12 -5.495 -7.262 -0.065 1.00 0.00 N ATOM 125 CA PRO A 12 -6.280 -6.965 -1.268 1.00 0.00 C ATOM 126 C PRO A 12 -5.633 -5.887 -2.130 1.00 0.00 C ATOM 127 O PRO A 12 -5.989 -5.713 -3.295 1.00 0.00 O ATOM 128 CB PRO A 12 -7.616 -6.472 -0.707 1.00 0.00 C ATOM 129 CG PRO A 12 -7.286 -5.942 0.646 1.00 0.00 C ATOM 130 CD PRO A 12 -6.162 -6.796 1.163 1.00 0.00 C ATOM 0 HA PRO A 12 -6.371 -7.833 -1.920 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.050 -5.698 -1.340 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.344 -7.281 -0.649 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.988 -4.895 0.593 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.151 -5.994 1.307 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.483 -6.226 1.797 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.532 -7.629 1.760 1.00 0.00 H new ATOM 138 N PHE A 13 -4.680 -5.165 -1.550 1.00 0.00 N ATOM 139 CA PHE A 13 -3.983 -4.102 -2.266 1.00 0.00 C ATOM 140 C PHE A 13 -2.486 -4.388 -2.341 1.00 0.00 C ATOM 141 O PHE A 13 -1.923 -5.048 -1.467 1.00 0.00 O ATOM 142 CB PHE A 13 -4.223 -2.755 -1.581 1.00 0.00 C ATOM 143 CG PHE A 13 -5.641 -2.556 -1.129 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.632 -2.226 -2.039 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.983 -2.699 0.206 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.939 -2.042 -1.627 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.288 -2.517 0.624 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.267 -2.187 -0.293 1.00 0.00 C ATOM 0 H PHE A 13 -4.372 -5.296 -0.586 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.378 -4.061 -3.281 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.561 -2.672 -0.719 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.954 -1.954 -2.269 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.381 -2.111 -3.083 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.222 -2.955 0.928 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.702 -1.785 -2.347 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.542 -2.633 1.667 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.287 -2.043 0.032 1.00 0.00 H new ATOM 158 N LYS A 14 -1.847 -3.887 -3.392 1.00 0.00 N ATOM 159 CA LYS A 14 -0.415 -4.086 -3.584 1.00 0.00 C ATOM 160 C LYS A 14 0.182 -2.966 -4.430 1.00 0.00 C ATOM 161 O LYS A 14 -0.475 -2.431 -5.323 1.00 0.00 O ATOM 162 CB LYS A 14 -0.152 -5.438 -4.251 1.00 0.00 C ATOM 163 CG LYS A 14 1.312 -5.843 -4.250 1.00 0.00 C ATOM 164 CD LYS A 14 1.490 -7.291 -4.676 1.00 0.00 C ATOM 165 CE LYS A 14 2.835 -7.510 -5.352 1.00 0.00 C ATOM 166 NZ LYS A 14 2.944 -8.874 -5.941 1.00 0.00 N ATOM 0 H LYS A 14 -2.298 -3.340 -4.125 1.00 0.00 H new ATOM 0 HA LYS A 14 0.063 -4.071 -2.604 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.733 -6.205 -3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.509 -5.401 -5.280 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.871 -5.193 -4.924 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.729 -5.702 -3.253 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.409 -7.941 -3.805 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.688 -7.572 -5.359 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.974 -6.764 -6.135 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.635 -7.363 -4.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.875 -8.984 -6.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.837 -9.586 -5.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.197 -9.006 -6.652 1.00 0.00 H new ATOM 180 N CYS A 15 1.432 -2.616 -4.143 1.00 0.00 N ATOM 181 CA CYS A 15 2.118 -1.560 -4.878 1.00 0.00 C ATOM 182 C CYS A 15 3.013 -2.148 -5.965 1.00 0.00 C ATOM 183 O CYS A 15 3.959 -2.880 -5.677 1.00 0.00 O ATOM 184 CB CYS A 15 2.952 -0.705 -3.922 1.00 0.00 C ATOM 185 SG CYS A 15 4.033 0.502 -4.755 1.00 0.00 S ATOM 0 H CYS A 15 1.990 -3.048 -3.407 1.00 0.00 H new ATOM 0 HA CYS A 15 1.364 -0.932 -5.353 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.281 -0.172 -3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.566 -1.362 -3.306 1.00 0.00 H new ATOM 0 HG CYS A 15 4.675 1.197 -3.864 1.00 0.00 H new ATOM 190 N GLY A 16 2.707 -1.820 -7.217 1.00 0.00 N ATOM 191 CA GLY A 16 3.493 -2.323 -8.329 1.00 0.00 C ATOM 192 C GLY A 16 4.800 -1.574 -8.500 1.00 0.00 C ATOM 193 O GLY A 16 5.746 -2.094 -9.090 1.00 0.00 O ATOM 0 H GLY A 16 1.929 -1.215 -7.481 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.702 -3.381 -8.173 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.910 -2.245 -9.247 1.00 0.00 H new ATOM 197 N GLU A 17 4.851 -0.350 -7.985 1.00 0.00 N ATOM 198 CA GLU A 17 6.051 0.471 -8.088 1.00 0.00 C ATOM 199 C GLU A 17 7.253 -0.243 -7.477 1.00 0.00 C ATOM 200 O GLU A 17 8.269 -0.452 -8.140 1.00 0.00 O ATOM 201 CB GLU A 17 5.836 1.817 -7.392 1.00 0.00 C ATOM 202 CG GLU A 17 4.587 2.548 -7.854 1.00 0.00 C ATOM 203 CD GLU A 17 4.810 3.335 -9.130 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.456 2.797 -10.054 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.339 4.489 -9.207 1.00 0.00 O ATOM 0 H GLU A 17 4.076 0.095 -7.493 1.00 0.00 H new ATOM 0 HA GLU A 17 6.252 0.644 -9.145 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.775 1.654 -6.316 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.705 2.451 -7.569 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.786 1.826 -8.012 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.255 3.225 -7.067 1.00 0.00 H new ATOM 212 N CYS A 18 7.130 -0.616 -6.207 1.00 0.00 N ATOM 213 CA CYS A 18 8.205 -1.306 -5.504 1.00 0.00 C ATOM 214 C CYS A 18 7.818 -2.751 -5.202 1.00 0.00 C ATOM 215 O CYS A 18 8.611 -3.670 -5.396 1.00 0.00 O ATOM 216 CB CYS A 18 8.544 -0.575 -4.203 1.00 0.00 C ATOM 217 SG CYS A 18 7.214 -0.617 -2.959 1.00 0.00 S ATOM 0 H CYS A 18 6.296 -0.452 -5.644 1.00 0.00 H new ATOM 0 HA CYS A 18 9.083 -1.311 -6.150 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.443 -1.018 -3.774 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.779 0.464 -4.433 1.00 0.00 H new ATOM 0 HG CYS A 18 6.096 -0.244 -3.507 1.00 0.00 H new ATOM 222 N GLY A 19 6.591 -2.942 -4.727 1.00 0.00 N ATOM 223 CA GLY A 19 6.119 -4.276 -4.406 1.00 0.00 C ATOM 224 C GLY A 19 5.668 -4.401 -2.965 1.00 0.00 C ATOM 225 O GLY A 19 5.794 -5.463 -2.356 1.00 0.00 O ATOM 0 H GLY A 19 5.915 -2.196 -4.559 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.291 -4.533 -5.066 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.915 -4.995 -4.598 1.00 0.00 H new ATOM 229 N LYS A 20 5.141 -3.312 -2.415 1.00 0.00 N ATOM 230 CA LYS A 20 4.669 -3.302 -1.035 1.00 0.00 C ATOM 231 C LYS A 20 3.152 -3.452 -0.978 1.00 0.00 C ATOM 232 O LYS A 20 2.425 -2.792 -1.720 1.00 0.00 O ATOM 233 CB LYS A 20 5.091 -2.006 -0.340 1.00 0.00 C ATOM 234 CG LYS A 20 6.523 -2.025 0.166 1.00 0.00 C ATOM 235 CD LYS A 20 6.799 -0.862 1.104 1.00 0.00 C ATOM 236 CE LYS A 20 8.169 -0.982 1.753 1.00 0.00 C ATOM 237 NZ LYS A 20 8.172 -1.978 2.861 1.00 0.00 N ATOM 0 H LYS A 20 5.030 -2.424 -2.904 1.00 0.00 H new ATOM 0 HA LYS A 20 5.120 -4.148 -0.517 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.971 -1.175 -1.035 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.421 -1.819 0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.714 -2.965 0.684 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.209 -1.982 -0.680 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.738 0.075 0.551 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.031 -0.826 1.877 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.903 -1.273 1.001 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.475 -0.009 2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.119 -2.018 3.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.478 -1.697 3.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.921 -2.915 2.486 1.00 0.00 H new ATOM 251 N SER A 21 2.681 -4.323 -0.091 1.00 0.00 N ATOM 252 CA SER A 21 1.251 -4.561 0.062 1.00 0.00 C ATOM 253 C SER A 21 0.751 -4.028 1.401 1.00 0.00 C ATOM 254 O SER A 21 1.449 -4.107 2.412 1.00 0.00 O ATOM 255 CB SER A 21 0.946 -6.056 -0.051 1.00 0.00 C ATOM 256 OG SER A 21 1.617 -6.790 0.959 1.00 0.00 O ATOM 0 H SER A 21 3.269 -4.876 0.533 1.00 0.00 H new ATOM 0 HA SER A 21 0.732 -4.030 -0.737 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.129 -6.218 0.030 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.250 -6.420 -1.032 1.00 0.00 H new ATOM 0 HG SER A 21 1.405 -7.742 0.867 1.00 0.00 H new ATOM 262 N TYR A 22 -0.461 -3.485 1.399 1.00 0.00 N ATOM 263 CA TYR A 22 -1.055 -2.937 2.613 1.00 0.00 C ATOM 264 C TYR A 22 -2.456 -3.497 2.836 1.00 0.00 C ATOM 265 O TYR A 22 -3.204 -3.725 1.886 1.00 0.00 O ATOM 266 CB TYR A 22 -1.111 -1.410 2.533 1.00 0.00 C ATOM 267 CG TYR A 22 0.251 -0.757 2.461 1.00 0.00 C ATOM 268 CD1 TYR A 22 1.001 -0.797 1.292 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.787 -0.099 3.561 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.246 -0.202 1.222 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.030 0.499 3.500 1.00 0.00 C ATOM 272 CZ TYR A 22 2.756 0.445 2.328 1.00 0.00 C ATOM 273 OH TYR A 22 3.995 1.040 2.262 1.00 0.00 O ATOM 0 H TYR A 22 -1.052 -3.412 0.571 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.429 -3.228 3.457 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.690 -1.122 1.656 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.642 -1.028 3.405 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.604 -1.302 0.424 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.221 -0.054 4.480 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.817 -0.243 0.306 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.432 1.006 4.365 1.00 0.00 H new ATOM 0 HH TYR A 22 4.206 1.453 3.125 1.00 0.00 H new ATOM 283 N ASN A 23 -2.804 -3.717 4.100 1.00 0.00 N ATOM 284 CA ASN A 23 -4.115 -4.251 4.449 1.00 0.00 C ATOM 285 C ASN A 23 -5.227 -3.339 3.941 1.00 0.00 C ATOM 286 O ASN A 23 -6.256 -3.810 3.456 1.00 0.00 O ATOM 287 CB ASN A 23 -4.232 -4.420 5.966 1.00 0.00 C ATOM 288 CG ASN A 23 -4.132 -3.099 6.704 1.00 0.00 C ATOM 289 OD1 ASN A 23 -5.132 -2.411 6.907 1.00 0.00 O ATOM 290 ND2 ASN A 23 -2.919 -2.739 7.109 1.00 0.00 N ATOM 0 H ASN A 23 -2.197 -3.534 4.899 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.222 -5.225 3.972 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.184 -4.895 6.204 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.446 -5.089 6.316 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.789 -1.860 7.610 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.118 -3.341 6.919 1.00 0.00 H new ATOM 297 N GLN A 24 -5.012 -2.032 4.055 1.00 0.00 N ATOM 298 CA GLN A 24 -5.997 -1.055 3.606 1.00 0.00 C ATOM 299 C GLN A 24 -5.516 -0.335 2.350 1.00 0.00 C ATOM 300 O GLN A 24 -4.330 -0.363 2.023 1.00 0.00 O ATOM 301 CB GLN A 24 -6.279 -0.038 4.714 1.00 0.00 C ATOM 302 CG GLN A 24 -7.236 -0.549 5.779 1.00 0.00 C ATOM 303 CD GLN A 24 -8.687 -0.468 5.347 1.00 0.00 C ATOM 304 OE1 GLN A 24 -9.242 -1.429 4.813 1.00 0.00 O ATOM 305 NE2 GLN A 24 -9.310 0.682 5.575 1.00 0.00 N ATOM 0 H GLN A 24 -4.166 -1.626 4.454 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.918 -1.588 3.368 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.338 0.242 5.187 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.693 0.867 4.269 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.989 -1.584 6.018 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.100 0.030 6.692 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.812 1.453 6.020 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.287 0.795 5.305 1.00 0.00 H new ATOM 314 N ARG A 25 -6.445 0.308 1.650 1.00 0.00 N ATOM 315 CA ARG A 25 -6.116 1.033 0.429 1.00 0.00 C ATOM 316 C ARG A 25 -5.525 2.402 0.753 1.00 0.00 C ATOM 317 O ARG A 25 -4.524 2.812 0.165 1.00 0.00 O ATOM 318 CB ARG A 25 -7.362 1.197 -0.443 1.00 0.00 C ATOM 319 CG ARG A 25 -7.145 2.090 -1.654 1.00 0.00 C ATOM 320 CD ARG A 25 -6.607 1.303 -2.838 1.00 0.00 C ATOM 321 NE ARG A 25 -5.772 2.126 -3.709 1.00 0.00 N ATOM 322 CZ ARG A 25 -5.328 1.724 -4.895 1.00 0.00 C ATOM 323 NH1 ARG A 25 -5.637 0.517 -5.348 1.00 0.00 N ATOM 324 NH2 ARG A 25 -4.573 2.531 -5.630 1.00 0.00 N ATOM 0 H ARG A 25 -7.431 0.342 1.908 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.371 0.455 -0.118 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.690 0.214 -0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.168 1.611 0.163 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.086 2.566 -1.930 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.447 2.888 -1.399 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.027 0.455 -2.476 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.440 0.897 -3.412 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.516 3.060 -3.389 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.217 -0.106 -4.786 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.295 0.211 -6.259 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.333 3.460 -5.284 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.232 2.222 -6.540 1.00 0.00 H new ATOM 338 N VAL A 26 -6.152 3.105 1.691 1.00 0.00 N ATOM 339 CA VAL A 26 -5.688 4.427 2.094 1.00 0.00 C ATOM 340 C VAL A 26 -4.222 4.392 2.510 1.00 0.00 C ATOM 341 O VAL A 26 -3.544 5.420 2.523 1.00 0.00 O ATOM 342 CB VAL A 26 -6.528 4.987 3.257 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.853 3.888 4.258 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.799 6.138 3.934 1.00 0.00 C ATOM 0 H VAL A 26 -6.983 2.781 2.186 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.801 5.079 1.228 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.467 5.368 2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.447 4.302 5.073 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -7.418 3.099 3.762 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.927 3.474 4.658 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.407 6.522 4.753 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.845 5.785 4.325 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.623 6.933 3.210 1.00 0.00 H new ATOM 354 N HIS A 27 -3.737 3.202 2.851 1.00 0.00 N ATOM 355 CA HIS A 27 -2.350 3.032 3.267 1.00 0.00 C ATOM 356 C HIS A 27 -1.441 2.828 2.059 1.00 0.00 C ATOM 357 O HIS A 27 -0.237 3.079 2.125 1.00 0.00 O ATOM 358 CB HIS A 27 -2.224 1.844 4.221 1.00 0.00 C ATOM 359 CG HIS A 27 -2.395 2.212 5.663 1.00 0.00 C ATOM 360 ND1 HIS A 27 -1.926 1.434 6.700 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.986 3.285 6.238 1.00 0.00 C ATOM 362 CE1 HIS A 27 -2.223 2.011 7.850 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.866 3.136 7.598 1.00 0.00 N ATOM 0 H HIS A 27 -4.284 2.341 2.847 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.038 3.939 3.785 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.969 1.095 3.955 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.246 1.382 4.086 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.463 4.106 5.723 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.981 1.628 8.830 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.217 3.788 8.299 1.00 0.00 H new ATOM 371 N LEU A 28 -2.024 2.370 0.957 1.00 0.00 N ATOM 372 CA LEU A 28 -1.266 2.131 -0.267 1.00 0.00 C ATOM 373 C LEU A 28 -1.100 3.420 -1.065 1.00 0.00 C ATOM 374 O LEU A 28 0.017 3.821 -1.393 1.00 0.00 O ATOM 375 CB LEU A 28 -1.964 1.074 -1.124 1.00 0.00 C ATOM 376 CG LEU A 28 -1.280 0.723 -2.446 1.00 0.00 C ATOM 377 CD1 LEU A 28 0.166 0.318 -2.208 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.037 -0.388 -3.159 1.00 0.00 C ATOM 0 H LEU A 28 -3.019 2.157 0.885 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.277 1.768 0.012 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.060 0.162 -0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.974 1.421 -1.341 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.287 1.607 -3.083 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.636 0.072 -3.160 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.703 1.144 -1.741 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.197 -0.552 -1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.536 -0.625 -4.098 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.061 -1.275 -2.527 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.056 -0.060 -3.364 1.00 0.00 H new ATOM 390 N THR A 29 -2.220 4.068 -1.373 1.00 0.00 N ATOM 391 CA THR A 29 -2.199 5.313 -2.131 1.00 0.00 C ATOM 392 C THR A 29 -1.229 6.315 -1.516 1.00 0.00 C ATOM 393 O THR A 29 -0.522 7.026 -2.229 1.00 0.00 O ATOM 394 CB THR A 29 -3.599 5.949 -2.204 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.641 6.922 -3.255 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.965 6.607 -0.882 1.00 0.00 C ATOM 0 H THR A 29 -3.153 3.751 -1.109 1.00 0.00 H new ATOM 0 HA THR A 29 -1.868 5.064 -3.139 1.00 0.00 H new ATOM 0 HB THR A 29 -4.322 5.160 -2.411 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.535 7.321 -3.296 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.958 7.049 -0.958 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.961 5.859 -0.090 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.238 7.385 -0.649 1.00 0.00 H new ATOM 404 N GLN A 30 -1.201 6.366 -0.188 1.00 0.00 N ATOM 405 CA GLN A 30 -0.317 7.283 0.523 1.00 0.00 C ATOM 406 C GLN A 30 1.143 6.881 0.341 1.00 0.00 C ATOM 407 O GLN A 30 2.018 7.735 0.192 1.00 0.00 O ATOM 408 CB GLN A 30 -0.669 7.312 2.011 1.00 0.00 C ATOM 409 CG GLN A 30 -1.821 8.245 2.346 1.00 0.00 C ATOM 410 CD GLN A 30 -1.763 8.757 3.772 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.366 8.035 4.687 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.158 10.010 3.968 1.00 0.00 N ATOM 0 H GLN A 30 -1.780 5.784 0.417 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.455 8.280 0.105 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.924 6.303 2.335 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.211 7.616 2.578 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.809 9.092 1.659 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.764 7.722 2.190 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.480 10.572 3.180 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.140 10.410 4.906 1.00 0.00 H new ATOM 421 N HIS A 31 1.399 5.577 0.353 1.00 0.00 N ATOM 422 CA HIS A 31 2.754 5.063 0.189 1.00 0.00 C ATOM 423 C HIS A 31 3.293 5.386 -1.201 1.00 0.00 C ATOM 424 O HIS A 31 4.423 5.853 -1.345 1.00 0.00 O ATOM 425 CB HIS A 31 2.780 3.552 0.420 1.00 0.00 C ATOM 426 CG HIS A 31 3.885 2.853 -0.310 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.205 2.913 0.086 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.861 2.074 -1.417 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.945 2.203 -0.747 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.154 1.683 -1.667 1.00 0.00 N ATOM 0 H HIS A 31 0.687 4.857 0.474 1.00 0.00 H new ATOM 0 HA HIS A 31 3.392 5.547 0.928 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.881 3.358 1.488 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.825 3.129 0.108 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.555 3.425 0.895 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.988 1.809 -1.996 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.015 2.071 -0.686 1.00 0.00 H new ATOM 438 N GLN A 32 2.478 5.134 -2.220 1.00 0.00 N ATOM 439 CA GLN A 32 2.875 5.397 -3.598 1.00 0.00 C ATOM 440 C GLN A 32 3.526 6.770 -3.725 1.00 0.00 C ATOM 441 O GLN A 32 4.336 7.003 -4.622 1.00 0.00 O ATOM 442 CB GLN A 32 1.662 5.307 -4.526 1.00 0.00 C ATOM 443 CG GLN A 32 0.973 3.952 -4.498 1.00 0.00 C ATOM 444 CD GLN A 32 -0.420 3.993 -5.094 1.00 0.00 C ATOM 445 OE1 GLN A 32 -0.987 5.066 -5.304 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.981 2.822 -5.371 1.00 0.00 N ATOM 0 H GLN A 32 1.539 4.748 -2.117 1.00 0.00 H new ATOM 0 HA GLN A 32 3.604 4.641 -3.890 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.943 6.077 -4.246 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.979 5.523 -5.546 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.578 3.230 -5.047 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.913 3.600 -3.468 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.476 1.957 -5.181 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.917 2.788 -5.774 1.00 0.00 H new ATOM 455 N ARG A 33 3.166 7.675 -2.821 1.00 0.00 N ATOM 456 CA ARG A 33 3.714 9.026 -2.832 1.00 0.00 C ATOM 457 C ARG A 33 5.225 8.998 -3.044 1.00 0.00 C ATOM 458 O ARG A 33 5.782 9.850 -3.736 1.00 0.00 O ATOM 459 CB ARG A 33 3.385 9.744 -1.523 1.00 0.00 C ATOM 460 CG ARG A 33 1.940 10.206 -1.427 1.00 0.00 C ATOM 461 CD ARG A 33 1.631 10.790 -0.058 1.00 0.00 C ATOM 462 NE ARG A 33 0.285 11.353 0.006 1.00 0.00 N ATOM 463 CZ ARG A 33 -0.041 12.538 -0.499 1.00 0.00 C ATOM 464 NH1 ARG A 33 0.878 13.280 -1.102 1.00 0.00 N ATOM 465 NH2 ARG A 33 -1.287 12.982 -0.402 1.00 0.00 N ATOM 0 H ARG A 33 2.497 7.497 -2.072 1.00 0.00 H new ATOM 0 HA ARG A 33 3.258 9.569 -3.660 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.600 9.077 -0.689 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.041 10.608 -1.418 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.744 10.954 -2.195 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.274 9.365 -1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.735 10.013 0.699 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.360 11.565 0.178 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.445 10.807 0.463 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.837 12.941 -1.179 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.626 14.189 -1.489 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.996 12.414 0.061 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.536 13.892 -0.790 1.00 0.00 H new ATOM 479 N VAL A 34 5.883 8.012 -2.442 1.00 0.00 N ATOM 480 CA VAL A 34 7.330 7.872 -2.564 1.00 0.00 C ATOM 481 C VAL A 34 7.749 7.762 -4.026 1.00 0.00 C ATOM 482 O VAL A 34 8.789 8.286 -4.425 1.00 0.00 O ATOM 483 CB VAL A 34 7.840 6.636 -1.800 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.258 6.598 -0.395 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.502 5.363 -2.561 1.00 0.00 C ATOM 0 H VAL A 34 5.437 7.299 -1.865 1.00 0.00 H new ATOM 0 HA VAL A 34 7.774 8.767 -2.128 1.00 0.00 H new ATOM 0 HB VAL A 34 8.925 6.705 -1.716 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.630 5.718 0.129 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.556 7.496 0.147 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.170 6.553 -0.453 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.870 4.499 -2.007 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.421 5.285 -2.678 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.973 5.391 -3.544 1.00 0.00 H new ATOM 495 N HIS A 35 6.933 7.076 -4.820 1.00 0.00 N ATOM 496 CA HIS A 35 7.219 6.898 -6.239 1.00 0.00 C ATOM 497 C HIS A 35 6.567 8.000 -7.068 1.00 0.00 C ATOM 498 O HIS A 35 7.051 8.352 -8.144 1.00 0.00 O ATOM 499 CB HIS A 35 6.728 5.530 -6.712 1.00 0.00 C ATOM 500 CG HIS A 35 6.951 4.435 -5.714 1.00 0.00 C ATOM 501 ND1 HIS A 35 8.205 3.996 -5.346 1.00 0.00 N ATOM 502 CD2 HIS A 35 6.070 3.692 -5.004 1.00 0.00 C ATOM 503 CE1 HIS A 35 8.086 3.028 -4.455 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.801 2.825 -4.229 1.00 0.00 N ATOM 0 H HIS A 35 6.069 6.635 -4.505 1.00 0.00 H new ATOM 0 HA HIS A 35 8.299 6.956 -6.376 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.663 5.593 -6.938 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.236 5.272 -7.641 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.993 3.767 -5.040 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.901 2.493 -3.990 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.414 2.136 -3.584 1.00 0.00 H new