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 23 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 24 GLN : amide:sc= -0.163 X(o=-0.16,f=-0.47) USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= -1.56 USER MOD Set 2.2: A 18 CYS SG : rot -52:sc= -0.629 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.27 K(o=-5.4,f=-9.4!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -1.94! X(o=-5.4!,f=-5.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc=-0.000761 X(o=-0.00076,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN :FLIP amide:sc= -1.18! C(o=-1.8!,f=-1.2!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.609 10.920 -5.352 1.00 0.00 N ATOM 125 CA PRO A 12 -9.077 10.463 -6.640 1.00 0.00 C ATOM 126 C PRO A 12 -8.047 9.350 -6.479 1.00 0.00 C ATOM 127 O PRO A 12 -7.701 8.667 -7.444 1.00 0.00 O ATOM 128 CB PRO A 12 -8.422 11.719 -7.219 1.00 0.00 C ATOM 129 CG PRO A 12 -8.080 12.550 -6.031 1.00 0.00 C ATOM 130 CD PRO A 12 -9.153 12.278 -5.013 1.00 0.00 C ATOM 0 HA PRO A 12 -9.855 10.040 -7.276 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.532 11.471 -7.798 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.101 12.247 -7.889 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.097 12.287 -5.641 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.048 13.608 -6.291 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.764 12.329 -3.996 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.964 13.003 -5.081 1.00 0.00 H new ATOM 138 N TYR A 13 -7.560 9.173 -5.256 1.00 0.00 N ATOM 139 CA TYR A 13 -6.567 8.145 -4.970 1.00 0.00 C ATOM 140 C TYR A 13 -7.220 6.917 -4.342 1.00 0.00 C ATOM 141 O TYR A 13 -7.683 6.960 -3.202 1.00 0.00 O ATOM 142 CB TYR A 13 -5.486 8.695 -4.038 1.00 0.00 C ATOM 143 CG TYR A 13 -4.705 9.846 -4.630 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.711 9.624 -5.575 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.960 11.156 -4.243 1.00 0.00 C ATOM 146 CE1 TYR A 13 -2.994 10.673 -6.118 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.249 12.211 -4.781 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.267 11.964 -5.718 1.00 0.00 C ATOM 149 OH TYR A 13 -2.556 13.013 -6.256 1.00 0.00 O ATOM 0 H TYR A 13 -7.837 9.728 -4.447 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.107 7.848 -5.912 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.952 9.023 -3.109 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.795 7.892 -3.782 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.495 8.614 -5.891 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.727 11.353 -3.509 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.224 10.483 -6.851 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.461 13.223 -4.470 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.873 13.856 -5.868 1.00 0.00 H new ATOM 159 N LYS A 14 -7.252 5.822 -5.094 1.00 0.00 N ATOM 160 CA LYS A 14 -7.845 4.580 -4.613 1.00 0.00 C ATOM 161 C LYS A 14 -6.992 3.380 -5.010 1.00 0.00 C ATOM 162 O LYS A 14 -6.478 3.313 -6.127 1.00 0.00 O ATOM 163 CB LYS A 14 -9.261 4.419 -5.169 1.00 0.00 C ATOM 164 CG LYS A 14 -9.832 3.023 -4.985 1.00 0.00 C ATOM 165 CD LYS A 14 -11.196 2.887 -5.640 1.00 0.00 C ATOM 166 CE LYS A 14 -11.536 1.432 -5.924 1.00 0.00 C ATOM 167 NZ LYS A 14 -10.860 0.934 -7.153 1.00 0.00 N ATOM 0 H LYS A 14 -6.874 5.770 -6.040 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.891 4.626 -3.525 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.918 5.138 -4.680 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.255 4.663 -6.231 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.148 2.290 -5.412 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.914 2.800 -3.921 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.957 3.319 -4.991 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.212 3.454 -6.571 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.241 0.818 -5.073 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.615 1.326 -6.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.117 -0.061 -7.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.160 1.504 -7.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.829 1.011 -7.038 1.00 0.00 H new ATOM 181 N CYS A 15 -6.846 2.433 -4.090 1.00 0.00 N ATOM 182 CA CYS A 15 -6.056 1.234 -4.344 1.00 0.00 C ATOM 183 C CYS A 15 -6.861 0.210 -5.137 1.00 0.00 C ATOM 184 O CYS A 15 -7.961 -0.172 -4.740 1.00 0.00 O ATOM 185 CB CYS A 15 -5.586 0.618 -3.024 1.00 0.00 C ATOM 186 SG CYS A 15 -4.449 -0.791 -3.224 1.00 0.00 S ATOM 0 H CYS A 15 -7.265 2.473 -3.161 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.185 1.521 -4.934 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.092 1.388 -2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.458 0.290 -2.458 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.106 -1.242 -2.054 1.00 0.00 H new ATOM 191 N ASN A 16 -6.305 -0.230 -6.261 1.00 0.00 N ATOM 192 CA ASN A 16 -6.971 -1.210 -7.111 1.00 0.00 C ATOM 193 C ASN A 16 -6.585 -2.631 -6.710 1.00 0.00 C ATOM 194 O ASN A 16 -6.809 -3.580 -7.461 1.00 0.00 O ATOM 195 CB ASN A 16 -6.616 -0.968 -8.580 1.00 0.00 C ATOM 196 CG ASN A 16 -7.707 -1.435 -9.524 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.546 -2.426 -10.235 1.00 0.00 O ATOM 198 ND2 ASN A 16 -8.826 -0.719 -9.534 1.00 0.00 N ATOM 0 H ASN A 16 -5.395 0.077 -6.604 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.047 -1.095 -6.981 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.435 0.095 -8.737 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.688 -1.488 -8.817 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.596 -0.984 -10.149 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.916 0.096 -8.927 1.00 0.00 H new ATOM 205 N GLU A 17 -6.005 -2.767 -5.522 1.00 0.00 N ATOM 206 CA GLU A 17 -5.587 -4.072 -5.022 1.00 0.00 C ATOM 207 C GLU A 17 -6.600 -4.620 -4.021 1.00 0.00 C ATOM 208 O GLU A 17 -7.097 -5.737 -4.172 1.00 0.00 O ATOM 209 CB GLU A 17 -4.208 -3.974 -4.367 1.00 0.00 C ATOM 210 CG GLU A 17 -3.193 -3.207 -5.197 1.00 0.00 C ATOM 211 CD GLU A 17 -3.048 -3.762 -6.601 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.458 -4.853 -6.749 1.00 0.00 O ATOM 213 OE2 GLU A 17 -3.523 -3.106 -7.551 1.00 0.00 O ATOM 0 H GLU A 17 -5.814 -1.991 -4.888 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.531 -4.757 -5.868 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.310 -3.490 -3.396 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.830 -4.980 -4.184 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.492 -2.160 -5.253 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.225 -3.236 -4.697 1.00 0.00 H new ATOM 220 N CYS A 18 -6.902 -3.827 -2.999 1.00 0.00 N ATOM 221 CA CYS A 18 -7.854 -4.231 -1.972 1.00 0.00 C ATOM 222 C CYS A 18 -9.169 -3.471 -2.120 1.00 0.00 C ATOM 223 O CYS A 18 -10.247 -4.064 -2.096 1.00 0.00 O ATOM 224 CB CYS A 18 -7.267 -3.991 -0.580 1.00 0.00 C ATOM 225 SG CYS A 18 -6.719 -2.278 -0.289 1.00 0.00 S ATOM 0 H CYS A 18 -6.501 -2.900 -2.860 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.054 -5.295 -2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.015 -4.254 0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.420 -4.662 -0.434 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.921 -1.909 -1.247 1.00 0.00 H new ATOM 230 N GLY A 19 -9.071 -2.154 -2.272 1.00 0.00 N ATOM 231 CA GLY A 19 -10.259 -1.334 -2.421 1.00 0.00 C ATOM 232 C GLY A 19 -10.299 -0.186 -1.433 1.00 0.00 C ATOM 233 O GLY A 19 -11.373 0.239 -1.006 1.00 0.00 O ATOM 0 H GLY A 19 -8.190 -1.640 -2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.298 -0.938 -3.436 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.145 -1.955 -2.287 1.00 0.00 H new ATOM 237 N LYS A 20 -9.126 0.318 -1.066 1.00 0.00 N ATOM 238 CA LYS A 20 -9.029 1.424 -0.121 1.00 0.00 C ATOM 239 C LYS A 20 -8.922 2.758 -0.853 1.00 0.00 C ATOM 240 O LYS A 20 -8.638 2.799 -2.050 1.00 0.00 O ATOM 241 CB LYS A 20 -7.818 1.235 0.796 1.00 0.00 C ATOM 242 CG LYS A 20 -8.059 0.250 1.926 1.00 0.00 C ATOM 243 CD LYS A 20 -7.125 0.505 3.097 1.00 0.00 C ATOM 244 CE LYS A 20 -7.598 -0.209 4.354 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.038 0.410 5.587 1.00 0.00 N ATOM 0 H LYS A 20 -8.228 -0.022 -1.409 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.936 1.433 0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.972 0.892 0.201 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.539 2.200 1.220 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.093 0.326 2.261 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.916 -0.767 1.560 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.120 0.168 2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.063 1.576 3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.687 -0.185 4.398 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.304 -1.258 4.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.384 -0.105 6.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.999 0.364 5.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.339 1.404 5.644 1.00 0.00 H new ATOM 259 N VAL A 21 -9.149 3.847 -0.126 1.00 0.00 N ATOM 260 CA VAL A 21 -9.075 5.183 -0.706 1.00 0.00 C ATOM 261 C VAL A 21 -8.281 6.128 0.189 1.00 0.00 C ATOM 262 O VAL A 21 -8.279 5.987 1.412 1.00 0.00 O ATOM 263 CB VAL A 21 -10.479 5.773 -0.938 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.409 6.967 -1.877 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.420 4.709 -1.484 1.00 0.00 C ATOM 0 H VAL A 21 -9.386 3.831 0.866 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.567 5.083 -1.665 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.872 6.117 0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.410 7.370 -2.029 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.771 7.736 -1.441 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.996 6.653 -2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.407 5.143 -1.642 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.033 4.333 -2.431 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.494 3.888 -0.771 1.00 0.00 H new ATOM 275 N PHE A 22 -7.607 7.092 -0.429 1.00 0.00 N ATOM 276 CA PHE A 22 -6.807 8.061 0.311 1.00 0.00 C ATOM 277 C PHE A 22 -6.921 9.449 -0.311 1.00 0.00 C ATOM 278 O PHE A 22 -7.317 9.594 -1.469 1.00 0.00 O ATOM 279 CB PHE A 22 -5.341 7.624 0.345 1.00 0.00 C ATOM 280 CG PHE A 22 -5.153 6.185 0.730 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.218 5.184 -0.226 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.909 5.832 2.048 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.047 3.858 0.126 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.736 4.508 2.405 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.804 3.520 1.443 1.00 0.00 C ATOM 0 H PHE A 22 -7.599 7.223 -1.441 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.189 8.107 1.331 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.898 7.790 -0.637 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.799 8.254 1.050 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.404 5.443 -1.258 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.853 6.600 2.805 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.103 3.087 -0.628 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.548 4.246 3.436 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.667 2.485 1.720 1.00 0.00 H new ATOM 295 N THR A 23 -6.573 10.470 0.466 1.00 0.00 N ATOM 296 CA THR A 23 -6.638 11.847 -0.007 1.00 0.00 C ATOM 297 C THR A 23 -5.286 12.310 -0.538 1.00 0.00 C ATOM 298 O THR A 23 -5.215 13.202 -1.384 1.00 0.00 O ATOM 299 CB THR A 23 -7.092 12.804 1.112 1.00 0.00 C ATOM 300 OG1 THR A 23 -7.072 14.155 0.639 1.00 0.00 O ATOM 301 CG2 THR A 23 -6.193 12.675 2.332 1.00 0.00 C ATOM 0 H THR A 23 -6.243 10.369 1.426 1.00 0.00 H new ATOM 0 HA THR A 23 -7.370 11.870 -0.814 1.00 0.00 H new ATOM 0 HB THR A 23 -8.108 12.535 1.400 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.363 14.757 1.356 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.533 13.360 3.109 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.233 11.652 2.707 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.167 12.920 2.056 1.00 0.00 H new ATOM 309 N GLN A 24 -4.218 11.699 -0.038 1.00 0.00 N ATOM 310 CA GLN A 24 -2.868 12.050 -0.464 1.00 0.00 C ATOM 311 C GLN A 24 -2.185 10.865 -1.140 1.00 0.00 C ATOM 312 O GLN A 24 -2.363 9.719 -0.732 1.00 0.00 O ATOM 313 CB GLN A 24 -2.038 12.517 0.733 1.00 0.00 C ATOM 314 CG GLN A 24 -2.561 13.791 1.377 1.00 0.00 C ATOM 315 CD GLN A 24 -2.732 14.920 0.380 1.00 0.00 C ATOM 316 OE1 GLN A 24 -3.847 15.227 -0.043 1.00 0.00 O ATOM 317 NE2 GLN A 24 -1.625 15.547 -0.001 1.00 0.00 N ATOM 0 H GLN A 24 -4.260 10.959 0.662 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.942 12.864 -1.186 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.016 11.724 1.481 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.010 12.679 0.410 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.519 13.585 1.855 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.874 14.106 2.162 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.721 15.260 0.375 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.679 16.316 -0.669 1.00 0.00 H new ATOM 326 N ASN A 25 -1.404 11.152 -2.176 1.00 0.00 N ATOM 327 CA ASN A 25 -0.695 10.110 -2.910 1.00 0.00 C ATOM 328 C ASN A 25 0.292 9.381 -2.003 1.00 0.00 C ATOM 329 O ASN A 25 0.322 8.151 -1.962 1.00 0.00 O ATOM 330 CB ASN A 25 0.044 10.712 -4.107 1.00 0.00 C ATOM 331 CG ASN A 25 1.419 11.233 -3.735 1.00 0.00 C ATOM 332 OD1 ASN A 25 1.458 12.407 -3.114 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 2.433 10.588 -4.002 1.00 0.00 N flip ATOM 0 H ASN A 25 -1.246 12.097 -2.526 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.430 9.390 -3.270 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.143 9.957 -4.887 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.549 11.525 -4.525 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.355 9.690 -4.480 1.00 0.00 H new ATOM 0 HD22 ASN A 25 3.351 10.951 -3.745 1.00 0.00 H new ATOM 340 N SER A 26 1.098 10.149 -1.277 1.00 0.00 N ATOM 341 CA SER A 26 2.089 9.578 -0.372 1.00 0.00 C ATOM 342 C SER A 26 1.501 8.403 0.405 1.00 0.00 C ATOM 343 O SER A 26 1.982 7.274 0.302 1.00 0.00 O ATOM 344 CB SER A 26 2.598 10.644 0.600 1.00 0.00 C ATOM 345 OG SER A 26 3.201 11.721 -0.094 1.00 0.00 O ATOM 0 H SER A 26 1.084 11.169 -1.298 1.00 0.00 H new ATOM 0 HA SER A 26 2.925 9.214 -0.970 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.770 11.015 1.204 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.319 10.200 1.286 1.00 0.00 H new ATOM 0 HG SER A 26 3.516 12.389 0.550 1.00 0.00 H new ATOM 351 N HIS A 27 0.459 8.678 1.182 1.00 0.00 N ATOM 352 CA HIS A 27 -0.196 7.645 1.977 1.00 0.00 C ATOM 353 C HIS A 27 -0.455 6.397 1.138 1.00 0.00 C ATOM 354 O HIS A 27 -0.123 5.283 1.545 1.00 0.00 O ATOM 355 CB HIS A 27 -1.512 8.170 2.551 1.00 0.00 C ATOM 356 CG HIS A 27 -1.346 9.379 3.420 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.369 10.267 3.677 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.268 9.843 4.095 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.927 11.226 4.470 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.655 10.992 4.739 1.00 0.00 N ATOM 0 H HIS A 27 0.050 9.607 1.278 1.00 0.00 H new ATOM 0 HA HIS A 27 0.468 7.378 2.799 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.186 8.413 1.730 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.988 7.379 3.130 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.713 9.393 4.122 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.507 12.060 4.836 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.058 11.571 5.329 1.00 0.00 H new ATOM 368 N LEU A 28 -1.050 6.591 -0.034 1.00 0.00 N ATOM 369 CA LEU A 28 -1.355 5.481 -0.930 1.00 0.00 C ATOM 370 C LEU A 28 -0.089 4.714 -1.296 1.00 0.00 C ATOM 371 O LEU A 28 -0.054 3.486 -1.228 1.00 0.00 O ATOM 372 CB LEU A 28 -2.038 5.997 -2.198 1.00 0.00 C ATOM 373 CG LEU A 28 -2.101 5.018 -3.372 1.00 0.00 C ATOM 374 CD1 LEU A 28 -2.861 3.761 -2.979 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.746 5.678 -4.581 1.00 0.00 C ATOM 0 H LEU A 28 -1.331 7.506 -0.386 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.032 4.802 -0.411 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.055 6.294 -1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.517 6.896 -2.528 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.083 4.733 -3.638 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.895 3.077 -3.827 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.357 3.277 -2.142 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.877 4.027 -2.686 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.783 4.968 -5.407 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.758 5.992 -4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.160 6.548 -4.877 1.00 0.00 H new ATOM 387 N ALA A 29 0.950 5.447 -1.684 1.00 0.00 N ATOM 388 CA ALA A 29 2.219 4.836 -2.057 1.00 0.00 C ATOM 389 C ALA A 29 2.699 3.866 -0.983 1.00 0.00 C ATOM 390 O ALA A 29 3.138 2.757 -1.286 1.00 0.00 O ATOM 391 CB ALA A 29 3.268 5.909 -2.308 1.00 0.00 C ATOM 0 H ALA A 29 0.937 6.465 -1.748 1.00 0.00 H new ATOM 0 HA ALA A 29 2.065 4.271 -2.977 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.211 5.438 -2.586 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.936 6.561 -3.116 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.410 6.498 -1.402 1.00 0.00 H new ATOM 397 N ARG A 30 2.612 4.292 0.273 1.00 0.00 N ATOM 398 CA ARG A 30 3.039 3.461 1.393 1.00 0.00 C ATOM 399 C ARG A 30 2.116 2.258 1.560 1.00 0.00 C ATOM 400 O ARG A 30 2.570 1.113 1.587 1.00 0.00 O ATOM 401 CB ARG A 30 3.063 4.282 2.684 1.00 0.00 C ATOM 402 CG ARG A 30 4.075 5.416 2.666 1.00 0.00 C ATOM 403 CD ARG A 30 3.970 6.276 3.916 1.00 0.00 C ATOM 404 NE ARG A 30 4.781 5.750 5.011 1.00 0.00 N ATOM 405 CZ ARG A 30 4.969 6.391 6.159 1.00 0.00 C ATOM 406 NH1 ARG A 30 4.407 7.575 6.361 1.00 0.00 N ATOM 407 NH2 ARG A 30 5.720 5.848 7.109 1.00 0.00 N ATOM 0 H ARG A 30 2.250 5.207 0.541 1.00 0.00 H new ATOM 0 HA ARG A 30 4.045 3.099 1.182 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.070 4.695 2.860 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.286 3.621 3.521 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.082 5.005 2.589 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.914 6.034 1.783 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.288 7.292 3.685 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.928 6.332 4.231 1.00 0.00 H new ATOM 0 HE ARG A 30 5.227 4.841 4.887 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.829 7.996 5.634 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.553 8.065 7.244 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.154 4.937 6.958 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.863 6.341 7.990 1.00 0.00 H new ATOM 421 N HIS A 31 0.819 2.524 1.672 1.00 0.00 N ATOM 422 CA HIS A 31 -0.168 1.463 1.837 1.00 0.00 C ATOM 423 C HIS A 31 0.117 0.304 0.886 1.00 0.00 C ATOM 424 O HIS A 31 0.173 -0.854 1.303 1.00 0.00 O ATOM 425 CB HIS A 31 -1.577 2.004 1.590 1.00 0.00 C ATOM 426 CG HIS A 31 -2.610 0.933 1.424 1.00 0.00 C ATOM 427 ND1 HIS A 31 -3.032 0.127 2.460 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.308 0.538 0.333 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.943 -0.719 2.014 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.130 -0.490 0.726 1.00 0.00 N ATOM 0 H HIS A 31 0.427 3.465 1.652 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.102 1.096 2.861 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.862 2.646 2.424 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.566 2.628 0.696 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.233 0.954 -0.661 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.449 -1.470 2.602 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.779 -0.994 0.122 1.00 0.00 H new ATOM 438 N ARG A 32 0.296 0.622 -0.391 1.00 0.00 N ATOM 439 CA ARG A 32 0.574 -0.393 -1.400 1.00 0.00 C ATOM 440 C ARG A 32 1.544 -1.441 -0.865 1.00 0.00 C ATOM 441 O ARG A 32 1.453 -2.619 -1.210 1.00 0.00 O ATOM 442 CB ARG A 32 1.151 0.255 -2.661 1.00 0.00 C ATOM 443 CG ARG A 32 0.143 1.091 -3.432 1.00 0.00 C ATOM 444 CD ARG A 32 0.701 1.538 -4.774 1.00 0.00 C ATOM 445 NE ARG A 32 0.539 0.514 -5.802 1.00 0.00 N ATOM 446 CZ ARG A 32 0.562 0.770 -7.105 1.00 0.00 C ATOM 447 NH1 ARG A 32 0.738 2.011 -7.537 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.409 -0.216 -7.980 1.00 0.00 N ATOM 0 H ARG A 32 0.254 1.575 -0.752 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.365 -0.887 -1.650 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.995 0.885 -2.382 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.539 -0.526 -3.315 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.767 0.512 -3.590 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.134 1.965 -2.842 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.197 2.452 -5.090 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.759 1.778 -4.665 1.00 0.00 H new ATOM 0 HE ARG A 32 0.401 -0.451 -5.503 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.856 2.772 -6.868 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.755 2.205 -8.538 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.273 -1.172 -7.652 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.427 -0.017 -8.980 1.00 0.00 H new ATOM 462 N ARG A 33 2.472 -1.004 -0.019 1.00 0.00 N ATOM 463 CA ARG A 33 3.460 -1.904 0.563 1.00 0.00 C ATOM 464 C ARG A 33 2.790 -3.147 1.141 1.00 0.00 C ATOM 465 O ARG A 33 3.258 -4.268 0.941 1.00 0.00 O ATOM 466 CB ARG A 33 4.255 -1.186 1.655 1.00 0.00 C ATOM 467 CG ARG A 33 5.166 -0.091 1.125 1.00 0.00 C ATOM 468 CD ARG A 33 6.508 -0.650 0.679 1.00 0.00 C ATOM 469 NE ARG A 33 7.388 0.391 0.155 1.00 0.00 N ATOM 470 CZ ARG A 33 7.333 0.840 -1.093 1.00 0.00 C ATOM 471 NH1 ARG A 33 6.444 0.342 -1.942 1.00 0.00 N ATOM 472 NH2 ARG A 33 8.168 1.790 -1.496 1.00 0.00 N ATOM 0 H ARG A 33 2.560 -0.032 0.278 1.00 0.00 H new ATOM 0 HA ARG A 33 4.142 -2.215 -0.229 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.559 -0.752 2.373 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.856 -1.917 2.195 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.683 0.411 0.287 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.323 0.660 1.899 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.993 -1.144 1.521 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.348 -1.409 -0.087 1.00 0.00 H new ATOM 0 HE ARG A 33 8.083 0.795 0.782 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.800 -0.388 -1.637 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.404 0.689 -2.900 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.853 2.176 -0.846 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.124 2.134 -2.455 1.00 0.00 H new ATOM 486 N VAL A 34 1.690 -2.940 1.858 1.00 0.00 N ATOM 487 CA VAL A 34 0.954 -4.043 2.465 1.00 0.00 C ATOM 488 C VAL A 34 0.820 -5.213 1.496 1.00 0.00 C ATOM 489 O VAL A 34 0.725 -6.369 1.910 1.00 0.00 O ATOM 490 CB VAL A 34 -0.451 -3.601 2.915 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.354 -2.590 4.048 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.230 -3.026 1.742 1.00 0.00 C ATOM 0 H VAL A 34 1.289 -2.019 2.033 1.00 0.00 H new ATOM 0 HA VAL A 34 1.524 -4.361 3.338 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.988 -4.475 3.284 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.356 -2.289 4.353 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.163 -3.041 4.895 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.200 -1.715 3.708 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.220 -2.719 2.078 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.699 -2.163 1.341 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.330 -3.784 0.965 1.00 0.00 H new ATOM 502 N HIS A 35 0.814 -4.906 0.203 1.00 0.00 N ATOM 503 CA HIS A 35 0.692 -5.932 -0.827 1.00 0.00 C ATOM 504 C HIS A 35 2.068 -6.383 -1.309 1.00 0.00 C ATOM 505 O HIS A 35 2.455 -6.120 -2.448 1.00 0.00 O ATOM 506 CB HIS A 35 -0.128 -5.407 -2.006 1.00 0.00 C ATOM 507 CG HIS A 35 -1.509 -4.970 -1.627 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.554 -5.850 -1.445 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.014 -3.736 -1.393 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.643 -5.177 -1.118 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.341 -3.891 -1.079 1.00 0.00 N ATOM 0 H HIS A 35 0.892 -3.955 -0.157 1.00 0.00 H new ATOM 0 HA HIS A 35 0.179 -6.790 -0.392 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.399 -4.567 -2.459 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.198 -6.186 -2.765 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.473 -2.803 -1.444 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.614 -5.605 -0.917 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.989 -3.136 -0.852 1.00 0.00 H new