USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 194 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 180:sc= -2.83 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.148 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.37! C(o=-11!,f=-14!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.4! C(o=-11!,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.57 X(o=-0.57,f=-0.34) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0198) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.332 K(o=-0.33,f=-6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.36! C(o=-2.4!,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.788 10.699 -5.488 1.00 0.00 N ATOM 125 CA PRO A 12 -9.169 10.228 -6.731 1.00 0.00 C ATOM 126 C PRO A 12 -8.123 9.146 -6.485 1.00 0.00 C ATOM 127 O PRO A 12 -7.812 8.356 -7.376 1.00 0.00 O ATOM 128 CB PRO A 12 -8.512 11.488 -7.300 1.00 0.00 C ATOM 129 CG PRO A 12 -8.262 12.353 -6.113 1.00 0.00 C ATOM 130 CD PRO A 12 -9.386 12.076 -5.154 1.00 0.00 C ATOM 0 HA PRO A 12 -9.897 9.771 -7.401 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.584 11.250 -7.819 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.163 11.983 -8.021 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.297 12.124 -5.660 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.240 13.406 -6.395 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.059 12.159 -4.117 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.209 12.778 -5.286 1.00 0.00 H new ATOM 138 N TYR A 13 -7.584 9.117 -5.271 1.00 0.00 N ATOM 139 CA TYR A 13 -6.571 8.133 -4.908 1.00 0.00 C ATOM 140 C TYR A 13 -7.213 6.883 -4.315 1.00 0.00 C ATOM 141 O TYR A 13 -7.692 6.894 -3.181 1.00 0.00 O ATOM 142 CB TYR A 13 -5.581 8.734 -3.909 1.00 0.00 C ATOM 143 CG TYR A 13 -4.992 10.052 -4.359 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.609 11.256 -4.039 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.819 10.094 -5.102 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.075 12.462 -4.448 1.00 0.00 C ATOM 147 CE2 TYR A 13 -3.277 11.297 -5.514 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.909 12.478 -5.185 1.00 0.00 C ATOM 149 OH TYR A 13 -3.374 13.678 -5.593 1.00 0.00 O ATOM 0 H TYR A 13 -7.832 9.763 -4.522 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.036 7.849 -5.814 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.085 8.878 -2.953 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.772 8.023 -3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.521 11.248 -3.461 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.322 9.171 -5.362 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.568 13.388 -4.192 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.364 11.312 -6.090 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.552 13.514 -6.101 1.00 0.00 H new ATOM 159 N LYS A 14 -7.219 5.804 -5.091 1.00 0.00 N ATOM 160 CA LYS A 14 -7.800 4.543 -4.644 1.00 0.00 C ATOM 161 C LYS A 14 -6.929 3.364 -5.064 1.00 0.00 C ATOM 162 O LYS A 14 -6.459 3.299 -6.200 1.00 0.00 O ATOM 163 CB LYS A 14 -9.210 4.377 -5.215 1.00 0.00 C ATOM 164 CG LYS A 14 -9.779 2.980 -5.036 1.00 0.00 C ATOM 165 CD LYS A 14 -10.948 2.729 -5.973 1.00 0.00 C ATOM 166 CE LYS A 14 -11.762 1.520 -5.538 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.841 1.198 -6.512 1.00 0.00 N ATOM 0 H LYS A 14 -6.828 5.778 -6.033 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.855 4.563 -3.556 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.874 5.095 -4.734 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.193 4.620 -6.277 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.998 2.242 -5.221 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.104 2.848 -4.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.589 3.610 -6.000 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.577 2.574 -6.986 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.103 0.659 -5.428 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.202 1.711 -4.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -13.373 0.368 -6.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.485 2.010 -6.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.420 0.990 -7.440 1.00 0.00 H new ATOM 181 N CYS A 15 -6.718 2.432 -4.140 1.00 0.00 N ATOM 182 CA CYS A 15 -5.904 1.254 -4.414 1.00 0.00 C ATOM 183 C CYS A 15 -6.726 0.175 -5.113 1.00 0.00 C ATOM 184 O CYS A 15 -7.763 -0.254 -4.609 1.00 0.00 O ATOM 185 CB CYS A 15 -5.317 0.700 -3.114 1.00 0.00 C ATOM 186 SG CYS A 15 -4.247 -0.756 -3.342 1.00 0.00 S ATOM 0 H CYS A 15 -7.100 2.470 -3.195 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.090 1.552 -5.075 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.743 1.486 -2.623 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.134 0.435 -2.443 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.797 -1.149 -2.187 1.00 0.00 H new ATOM 191 N ASN A 16 -6.255 -0.259 -6.278 1.00 0.00 N ATOM 192 CA ASN A 16 -6.946 -1.287 -7.047 1.00 0.00 C ATOM 193 C ASN A 16 -6.579 -2.680 -6.545 1.00 0.00 C ATOM 194 O ASN A 16 -7.203 -3.671 -6.925 1.00 0.00 O ATOM 195 CB ASN A 16 -6.601 -1.161 -8.532 1.00 0.00 C ATOM 196 CG ASN A 16 -5.197 -0.632 -8.757 1.00 0.00 C ATOM 197 OD1 ASN A 16 -5.010 0.440 -9.333 1.00 0.00 O ATOM 198 ND2 ASN A 16 -4.202 -1.384 -8.301 1.00 0.00 N ATOM 0 H ASN A 16 -5.398 0.086 -6.710 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.019 -1.144 -6.917 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.700 -2.136 -9.009 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.318 -0.496 -9.014 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.236 -1.080 -8.422 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.404 -2.266 -7.829 1.00 0.00 H new ATOM 205 N GLU A 17 -5.565 -2.747 -5.689 1.00 0.00 N ATOM 206 CA GLU A 17 -5.116 -4.019 -5.135 1.00 0.00 C ATOM 207 C GLU A 17 -6.170 -4.609 -4.203 1.00 0.00 C ATOM 208 O GLU A 17 -6.521 -5.785 -4.308 1.00 0.00 O ATOM 209 CB GLU A 17 -3.797 -3.835 -4.380 1.00 0.00 C ATOM 210 CG GLU A 17 -2.778 -2.996 -5.132 1.00 0.00 C ATOM 211 CD GLU A 17 -2.294 -3.665 -6.403 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.970 -4.603 -6.875 1.00 0.00 O ATOM 213 OE2 GLU A 17 -1.239 -3.250 -6.927 1.00 0.00 O ATOM 0 H GLU A 17 -5.039 -1.936 -5.364 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.959 -4.711 -5.962 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.001 -3.367 -3.417 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.367 -4.815 -4.173 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.220 -2.031 -5.380 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.925 -2.799 -4.482 1.00 0.00 H new ATOM 220 N CYS A 18 -6.671 -3.785 -3.289 1.00 0.00 N ATOM 221 CA CYS A 18 -7.684 -4.223 -2.337 1.00 0.00 C ATOM 222 C CYS A 18 -8.982 -3.443 -2.526 1.00 0.00 C ATOM 223 O CYS A 18 -10.072 -4.014 -2.495 1.00 0.00 O ATOM 224 CB CYS A 18 -7.177 -4.049 -0.904 1.00 0.00 C ATOM 225 SG CYS A 18 -6.586 -2.368 -0.523 1.00 0.00 S ATOM 0 H CYS A 18 -6.391 -2.809 -3.188 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.885 -5.279 -2.519 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.979 -4.306 -0.212 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.366 -4.756 -0.728 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.180 -2.320 0.711 1.00 0.00 H new ATOM 230 N GLY A 19 -8.857 -2.134 -2.723 1.00 0.00 N ATOM 231 CA GLY A 19 -10.027 -1.297 -2.914 1.00 0.00 C ATOM 232 C GLY A 19 -10.139 -0.208 -1.866 1.00 0.00 C ATOM 233 O GLY A 19 -11.239 0.145 -1.442 1.00 0.00 O ATOM 0 H GLY A 19 -7.966 -1.638 -2.754 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.986 -0.842 -3.904 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.922 -1.918 -2.885 1.00 0.00 H new ATOM 237 N LYS A 20 -8.997 0.325 -1.445 1.00 0.00 N ATOM 238 CA LYS A 20 -8.970 1.380 -0.439 1.00 0.00 C ATOM 239 C LYS A 20 -8.884 2.755 -1.095 1.00 0.00 C ATOM 240 O LYS A 20 -8.730 2.865 -2.311 1.00 0.00 O ATOM 241 CB LYS A 20 -7.785 1.180 0.508 1.00 0.00 C ATOM 242 CG LYS A 20 -8.068 0.206 1.639 1.00 0.00 C ATOM 243 CD LYS A 20 -7.091 0.387 2.788 1.00 0.00 C ATOM 244 CE LYS A 20 -7.384 -0.578 3.927 1.00 0.00 C ATOM 245 NZ LYS A 20 -8.630 -0.212 4.657 1.00 0.00 N ATOM 0 H LYS A 20 -8.078 0.043 -1.785 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.897 1.327 0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.930 0.821 -0.064 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.503 2.144 0.932 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.086 0.352 2.000 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.006 -0.816 1.265 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.074 0.230 2.430 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.145 1.412 3.155 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.479 -1.589 3.531 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.544 -0.585 4.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.741 -0.830 5.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.571 0.778 4.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.449 -0.328 4.026 1.00 0.00 H new ATOM 259 N VAL A 21 -8.982 3.801 -0.281 1.00 0.00 N ATOM 260 CA VAL A 21 -8.913 5.169 -0.781 1.00 0.00 C ATOM 261 C VAL A 21 -8.153 6.070 0.186 1.00 0.00 C ATOM 262 O VAL A 21 -8.107 5.810 1.388 1.00 0.00 O ATOM 263 CB VAL A 21 -10.318 5.753 -1.014 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.228 7.096 -1.724 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.175 4.778 -1.808 1.00 0.00 C ATOM 0 H VAL A 21 -9.110 3.727 0.728 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.381 5.132 -1.732 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.791 5.912 -0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.231 7.493 -1.880 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.653 7.792 -1.114 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.735 6.966 -2.688 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.165 5.207 -1.964 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.707 4.585 -2.773 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.268 3.842 -1.256 1.00 0.00 H new ATOM 275 N PHE A 22 -7.558 7.132 -0.347 1.00 0.00 N ATOM 276 CA PHE A 22 -6.799 8.073 0.468 1.00 0.00 C ATOM 277 C PHE A 22 -6.926 9.492 -0.078 1.00 0.00 C ATOM 278 O PHE A 22 -7.390 9.699 -1.200 1.00 0.00 O ATOM 279 CB PHE A 22 -5.326 7.664 0.519 1.00 0.00 C ATOM 280 CG PHE A 22 -5.114 6.238 0.941 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.304 5.200 0.043 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.724 5.936 2.236 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.110 3.887 0.430 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.528 4.625 2.628 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.721 3.599 1.723 1.00 0.00 C ATOM 0 H PHE A 22 -7.587 7.362 -1.340 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.209 8.053 1.478 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.881 7.813 -0.465 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.798 8.321 1.210 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.607 5.419 -0.970 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.571 6.734 2.947 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.263 3.087 -0.279 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.224 4.403 3.640 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.568 2.574 2.026 1.00 0.00 H new ATOM 295 N THR A 23 -6.511 10.468 0.723 1.00 0.00 N ATOM 296 CA THR A 23 -6.579 11.867 0.322 1.00 0.00 C ATOM 297 C THR A 23 -5.331 12.280 -0.450 1.00 0.00 C ATOM 298 O THR A 23 -5.418 12.969 -1.466 1.00 0.00 O ATOM 299 CB THR A 23 -6.744 12.794 1.542 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.849 14.155 1.112 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.567 12.648 2.495 1.00 0.00 C ATOM 0 H THR A 23 -6.124 10.315 1.654 1.00 0.00 H new ATOM 0 HA THR A 23 -7.452 11.968 -0.323 1.00 0.00 H new ATOM 0 HB THR A 23 -7.655 12.508 2.068 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.955 14.738 1.893 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.705 13.312 3.348 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.507 11.617 2.843 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.645 12.911 1.977 1.00 0.00 H new ATOM 309 N GLN A 24 -4.171 11.852 0.038 1.00 0.00 N ATOM 310 CA GLN A 24 -2.904 12.178 -0.607 1.00 0.00 C ATOM 311 C GLN A 24 -2.285 10.940 -1.247 1.00 0.00 C ATOM 312 O GLN A 24 -2.596 9.812 -0.867 1.00 0.00 O ATOM 313 CB GLN A 24 -1.932 12.784 0.406 1.00 0.00 C ATOM 314 CG GLN A 24 -2.353 14.155 0.909 1.00 0.00 C ATOM 315 CD GLN A 24 -1.171 15.034 1.266 1.00 0.00 C ATOM 316 OE1 GLN A 24 -0.700 15.029 2.404 1.00 0.00 O ATOM 317 NE2 GLN A 24 -0.684 15.796 0.293 1.00 0.00 N ATOM 0 H GLN A 24 -4.082 11.279 0.877 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.102 12.909 -1.391 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.838 12.108 1.256 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.945 12.861 -0.051 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.951 14.650 0.144 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.990 14.036 1.785 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.105 15.769 -0.636 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.111 16.408 0.474 1.00 0.00 H new ATOM 326 N ASN A 25 -1.407 11.159 -2.220 1.00 0.00 N ATOM 327 CA ASN A 25 -0.744 10.060 -2.913 1.00 0.00 C ATOM 328 C ASN A 25 0.308 9.409 -2.020 1.00 0.00 C ATOM 329 O ASN A 25 0.405 8.184 -1.949 1.00 0.00 O ATOM 330 CB ASN A 25 -0.093 10.562 -4.204 1.00 0.00 C ATOM 331 CG ASN A 25 1.020 11.557 -3.940 1.00 0.00 C ATOM 332 OD1 ASN A 25 0.874 12.468 -3.125 1.00 0.00 O ATOM 333 ND2 ASN A 25 2.141 11.387 -4.632 1.00 0.00 N ATOM 0 H ASN A 25 -1.138 12.087 -2.547 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.498 9.313 -3.161 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.306 9.714 -4.760 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.852 11.028 -4.833 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.925 12.026 -4.498 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.218 10.618 -5.297 1.00 0.00 H new ATOM 340 N SER A 26 1.093 10.237 -1.339 1.00 0.00 N ATOM 341 CA SER A 26 2.140 9.743 -0.452 1.00 0.00 C ATOM 342 C SER A 26 1.619 8.607 0.423 1.00 0.00 C ATOM 343 O SER A 26 2.267 7.569 0.564 1.00 0.00 O ATOM 344 CB SER A 26 2.670 10.877 0.427 1.00 0.00 C ATOM 345 OG SER A 26 3.741 10.432 1.241 1.00 0.00 O ATOM 0 H SER A 26 1.024 11.254 -1.384 1.00 0.00 H new ATOM 0 HA SER A 26 2.953 9.360 -1.068 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.005 11.702 -0.201 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.866 11.261 1.055 1.00 0.00 H new ATOM 0 HG SER A 26 4.064 11.175 1.792 1.00 0.00 H new ATOM 351 N HIS A 27 0.443 8.811 1.009 1.00 0.00 N ATOM 352 CA HIS A 27 -0.166 7.804 1.870 1.00 0.00 C ATOM 353 C HIS A 27 -0.428 6.515 1.098 1.00 0.00 C ATOM 354 O HIS A 27 0.016 5.438 1.498 1.00 0.00 O ATOM 355 CB HIS A 27 -1.473 8.333 2.462 1.00 0.00 C ATOM 356 CG HIS A 27 -1.328 9.655 3.150 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.239 10.680 3.011 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.371 10.115 3.989 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.848 11.715 3.732 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.717 11.398 4.337 1.00 0.00 N ATOM 0 H HIS A 27 -0.106 9.664 0.903 1.00 0.00 H new ATOM 0 HA HIS A 27 0.529 7.585 2.680 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.211 8.426 1.666 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.862 7.604 3.173 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.502 9.574 4.323 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.365 12.660 3.813 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.187 12.007 4.961 1.00 0.00 H new ATOM 368 N LEU A 28 -1.153 6.631 -0.010 1.00 0.00 N ATOM 369 CA LEU A 28 -1.475 5.474 -0.838 1.00 0.00 C ATOM 370 C LEU A 28 -0.210 4.719 -1.233 1.00 0.00 C ATOM 371 O LEU A 28 -0.161 3.491 -1.163 1.00 0.00 O ATOM 372 CB LEU A 28 -2.232 5.916 -2.092 1.00 0.00 C ATOM 373 CG LEU A 28 -2.306 4.892 -3.226 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.099 3.670 -2.790 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.925 5.517 -4.468 1.00 0.00 C ATOM 0 H LEU A 28 -1.529 7.514 -0.355 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.108 4.805 -0.255 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.249 6.183 -1.803 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.761 6.821 -2.476 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.293 4.574 -3.470 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.141 2.952 -3.609 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.614 3.210 -1.929 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.111 3.971 -2.519 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.970 4.775 -5.265 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.932 5.863 -4.237 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.316 6.361 -4.792 1.00 0.00 H new ATOM 387 N ALA A 29 0.812 5.461 -1.647 1.00 0.00 N ATOM 388 CA ALA A 29 2.078 4.861 -2.049 1.00 0.00 C ATOM 389 C ALA A 29 2.592 3.898 -0.984 1.00 0.00 C ATOM 390 O ALA A 29 2.984 2.772 -1.290 1.00 0.00 O ATOM 391 CB ALA A 29 3.110 5.944 -2.326 1.00 0.00 C ATOM 0 H ALA A 29 0.788 6.479 -1.713 1.00 0.00 H new ATOM 0 HA ALA A 29 1.909 4.293 -2.964 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.051 5.482 -2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.752 6.591 -3.127 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.267 6.536 -1.424 1.00 0.00 H new ATOM 397 N ARG A 30 2.588 4.349 0.266 1.00 0.00 N ATOM 398 CA ARG A 30 3.056 3.527 1.376 1.00 0.00 C ATOM 399 C ARG A 30 2.135 2.330 1.592 1.00 0.00 C ATOM 400 O ARG A 30 2.597 1.202 1.773 1.00 0.00 O ATOM 401 CB ARG A 30 3.136 4.360 2.657 1.00 0.00 C ATOM 402 CG ARG A 30 4.151 5.489 2.587 1.00 0.00 C ATOM 403 CD ARG A 30 4.581 5.939 3.974 1.00 0.00 C ATOM 404 NE ARG A 30 5.039 7.325 3.982 1.00 0.00 N ATOM 405 CZ ARG A 30 4.224 8.368 4.098 1.00 0.00 C ATOM 406 NH1 ARG A 30 2.917 8.183 4.214 1.00 0.00 N ATOM 407 NH2 ARG A 30 4.718 9.600 4.097 1.00 0.00 N ATOM 0 H ARG A 30 2.266 5.279 0.536 1.00 0.00 H new ATOM 0 HA ARG A 30 4.051 3.158 1.128 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.153 4.780 2.869 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.390 3.705 3.491 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.024 5.160 2.023 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.722 6.333 2.047 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.746 5.829 4.666 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.380 5.291 4.334 1.00 0.00 H new ATOM 0 HE ARG A 30 6.040 7.503 3.894 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.534 7.238 4.214 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.294 8.986 4.303 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.723 9.746 4.007 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.092 10.400 4.186 1.00 0.00 H new ATOM 421 N HIS A 31 0.830 2.582 1.572 1.00 0.00 N ATOM 422 CA HIS A 31 -0.156 1.525 1.765 1.00 0.00 C ATOM 423 C HIS A 31 0.165 0.316 0.891 1.00 0.00 C ATOM 424 O HIS A 31 0.265 -0.808 1.383 1.00 0.00 O ATOM 425 CB HIS A 31 -1.559 2.042 1.445 1.00 0.00 C ATOM 426 CG HIS A 31 -2.576 0.955 1.282 1.00 0.00 C ATOM 427 ND1 HIS A 31 -3.041 0.195 2.334 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.218 0.502 0.180 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.924 -0.679 1.887 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.051 -0.513 0.582 1.00 0.00 N ATOM 0 H HIS A 31 0.431 3.509 1.424 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.121 1.216 2.810 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.881 2.712 2.242 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.520 2.632 0.529 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.098 0.870 -0.828 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.453 -1.406 2.486 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.667 -1.051 -0.027 1.00 0.00 H new ATOM 438 N ARG A 32 0.324 0.556 -0.406 1.00 0.00 N ATOM 439 CA ARG A 32 0.631 -0.514 -1.348 1.00 0.00 C ATOM 440 C ARG A 32 1.568 -1.541 -0.719 1.00 0.00 C ATOM 441 O ARG A 32 1.471 -2.736 -0.996 1.00 0.00 O ATOM 442 CB ARG A 32 1.266 0.061 -2.616 1.00 0.00 C ATOM 443 CG ARG A 32 0.337 0.970 -3.404 1.00 0.00 C ATOM 444 CD ARG A 32 1.089 1.739 -4.479 1.00 0.00 C ATOM 445 NE ARG A 32 1.723 0.848 -5.447 1.00 0.00 N ATOM 446 CZ ARG A 32 2.336 1.274 -6.546 1.00 0.00 C ATOM 447 NH1 ARG A 32 2.397 2.571 -6.814 1.00 0.00 N ATOM 448 NH2 ARG A 32 2.889 0.401 -7.378 1.00 0.00 N ATOM 0 H ARG A 32 0.245 1.481 -0.829 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.303 -1.012 -1.610 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.161 0.619 -2.343 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.586 -0.761 -3.257 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.451 0.375 -3.865 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.149 1.672 -2.726 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.400 2.406 -4.997 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.848 2.366 -4.012 1.00 0.00 H new ATOM 0 HE ARG A 32 1.694 -0.156 -5.270 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.973 3.244 -6.176 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.868 2.896 -7.658 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.844 -0.597 -7.174 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.360 0.728 -8.222 1.00 0.00 H new ATOM 462 N ARG A 33 2.475 -1.065 0.129 1.00 0.00 N ATOM 463 CA ARG A 33 3.430 -1.941 0.796 1.00 0.00 C ATOM 464 C ARG A 33 2.762 -3.242 1.234 1.00 0.00 C ATOM 465 O ARG A 33 3.305 -4.328 1.036 1.00 0.00 O ATOM 466 CB ARG A 33 4.041 -1.236 2.009 1.00 0.00 C ATOM 467 CG ARG A 33 5.092 -0.201 1.645 1.00 0.00 C ATOM 468 CD ARG A 33 5.795 0.337 2.882 1.00 0.00 C ATOM 469 NE ARG A 33 6.596 1.522 2.584 1.00 0.00 N ATOM 470 CZ ARG A 33 7.639 1.906 3.313 1.00 0.00 C ATOM 471 NH1 ARG A 33 8.004 1.202 4.375 1.00 0.00 N ATOM 472 NH2 ARG A 33 8.318 2.995 2.978 1.00 0.00 N ATOM 0 H ARG A 33 2.568 -0.078 0.370 1.00 0.00 H new ATOM 0 HA ARG A 33 4.222 -2.180 0.086 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.246 -0.751 2.575 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.490 -1.982 2.665 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.826 -0.646 0.973 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.623 0.621 1.105 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.054 0.582 3.643 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.437 -0.438 3.301 1.00 0.00 H new ATOM 0 HE ARG A 33 6.341 2.085 1.773 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.484 0.364 4.634 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.805 1.499 4.933 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.040 3.538 2.161 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.118 3.289 3.538 1.00 0.00 H new ATOM 486 N VAL A 34 1.580 -3.122 1.830 1.00 0.00 N ATOM 487 CA VAL A 34 0.837 -4.287 2.295 1.00 0.00 C ATOM 488 C VAL A 34 0.843 -5.396 1.250 1.00 0.00 C ATOM 489 O VAL A 34 1.005 -6.572 1.578 1.00 0.00 O ATOM 490 CB VAL A 34 -0.621 -3.924 2.634 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.668 -2.835 3.695 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.367 -3.491 1.380 1.00 0.00 C ATOM 0 H VAL A 34 1.117 -2.230 2.002 1.00 0.00 H new ATOM 0 HA VAL A 34 1.335 -4.640 3.198 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.114 -4.810 3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.706 -2.592 3.921 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.172 -3.187 4.600 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.159 -1.945 3.325 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.396 -3.238 1.638 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.876 -2.619 0.948 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.364 -4.305 0.656 1.00 0.00 H new ATOM 502 N HIS A 35 0.668 -5.015 -0.011 1.00 0.00 N ATOM 503 CA HIS A 35 0.654 -5.978 -1.107 1.00 0.00 C ATOM 504 C HIS A 35 2.074 -6.308 -1.557 1.00 0.00 C ATOM 505 O HIS A 35 2.495 -5.926 -2.650 1.00 0.00 O ATOM 506 CB HIS A 35 -0.153 -5.431 -2.285 1.00 0.00 C ATOM 507 CG HIS A 35 -1.543 -5.014 -1.916 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.614 -5.883 -1.914 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.035 -3.813 -1.533 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.705 -5.234 -1.548 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.380 -3.975 -1.310 1.00 0.00 N ATOM 0 H HIS A 35 0.534 -4.046 -0.300 1.00 0.00 H new ATOM 0 HA HIS A 35 0.183 -6.893 -0.748 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.373 -4.576 -2.710 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.205 -6.192 -3.064 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.474 -2.897 -1.423 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.694 -5.659 -1.459 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.024 -3.243 -1.010 1.00 0.00 H new