USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 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 26 SER OG : rot 180:sc= 0.0101 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.636 X(o=-0.63,f=-1.1) USER MOD Set 2.1: A 15 CYS SG : rot 163:sc= -1.81 USER MOD Set 2.2: A 18 CYS SG : rot -50:sc= -1.29 USER MOD Set 2.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HE2:sc= -3.37 K(o=-7.2,f=-5.5) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -0.762 K(o=-7.2,f=-5.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.0104 (180deg=-0.213) USER MOD Single : A 16 ASN : amide:sc= -0.0271 X(o=-0.027,f=-0.32) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.222 K(o=-0.22,f=-2.4!) USER MOD Single : A 25 ASN : amide:sc=-0.00957 K(o=-0.0096,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.389 11.089 -5.433 1.00 0.00 N ATOM 125 CA PRO A 12 -8.822 10.554 -6.674 1.00 0.00 C ATOM 126 C PRO A 12 -7.807 9.446 -6.417 1.00 0.00 C ATOM 127 O PRO A 12 -7.434 8.708 -7.330 1.00 0.00 O ATOM 128 CB PRO A 12 -8.139 11.770 -7.305 1.00 0.00 C ATOM 129 CG PRO A 12 -7.827 12.667 -6.158 1.00 0.00 C ATOM 130 CD PRO A 12 -8.933 12.462 -5.159 1.00 0.00 C ATOM 0 HA PRO A 12 -9.584 10.100 -7.308 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.234 11.482 -7.840 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.793 12.262 -8.026 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.858 12.422 -5.723 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.778 13.708 -6.478 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.575 12.570 -4.135 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.736 13.187 -5.294 1.00 0.00 H new ATOM 138 N TYR A 13 -7.363 9.335 -5.170 1.00 0.00 N ATOM 139 CA TYR A 13 -6.388 8.318 -4.794 1.00 0.00 C ATOM 140 C TYR A 13 -7.083 7.067 -4.264 1.00 0.00 C ATOM 141 O TYR A 13 -7.624 7.064 -3.158 1.00 0.00 O ATOM 142 CB TYR A 13 -5.428 8.867 -3.738 1.00 0.00 C ATOM 143 CG TYR A 13 -4.822 10.203 -4.107 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.733 10.280 -4.967 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.338 11.387 -3.595 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.176 11.498 -5.306 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.788 12.609 -3.930 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.707 12.659 -4.786 1.00 0.00 C ATOM 149 OH TYR A 13 -3.156 13.875 -5.121 1.00 0.00 O ATOM 0 H TYR A 13 -7.663 9.936 -4.403 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.821 8.048 -5.685 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.960 8.968 -2.792 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.627 8.146 -3.577 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.315 9.372 -5.377 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.183 11.351 -2.924 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.329 11.540 -5.975 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.202 13.520 -3.524 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.648 14.593 -4.670 1.00 0.00 H new ATOM 159 N LYS A 14 -7.063 6.004 -5.061 1.00 0.00 N ATOM 160 CA LYS A 14 -7.688 4.745 -4.674 1.00 0.00 C ATOM 161 C LYS A 14 -6.813 3.560 -5.068 1.00 0.00 C ATOM 162 O LYS A 14 -6.358 3.463 -6.208 1.00 0.00 O ATOM 163 CB LYS A 14 -9.066 4.615 -5.327 1.00 0.00 C ATOM 164 CG LYS A 14 -9.661 3.221 -5.220 1.00 0.00 C ATOM 165 CD LYS A 14 -10.958 3.107 -6.002 1.00 0.00 C ATOM 166 CE LYS A 14 -11.423 1.662 -6.102 1.00 0.00 C ATOM 167 NZ LYS A 14 -10.524 0.848 -6.966 1.00 0.00 N ATOM 0 H LYS A 14 -6.620 5.990 -5.980 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.804 4.743 -3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.747 5.328 -4.863 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.987 4.888 -6.379 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.945 2.489 -5.593 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.844 2.982 -4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.730 3.706 -5.518 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.818 3.515 -7.003 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.463 1.224 -5.105 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.436 1.634 -6.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.997 -0.044 -7.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.303 1.378 -7.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.644 0.641 -6.453 1.00 0.00 H new ATOM 181 N CYS A 15 -6.583 2.659 -4.119 1.00 0.00 N ATOM 182 CA CYS A 15 -5.763 1.479 -4.366 1.00 0.00 C ATOM 183 C CYS A 15 -6.465 0.520 -5.324 1.00 0.00 C ATOM 184 O CYS A 15 -7.594 0.098 -5.079 1.00 0.00 O ATOM 185 CB CYS A 15 -5.451 0.764 -3.050 1.00 0.00 C ATOM 186 SG CYS A 15 -4.342 -0.670 -3.228 1.00 0.00 S ATOM 0 H CYS A 15 -6.953 2.724 -3.171 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.830 1.806 -4.825 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.998 1.476 -2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.386 0.433 -2.598 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.852 -0.987 -2.066 1.00 0.00 H new ATOM 191 N ASN A 16 -5.787 0.182 -6.416 1.00 0.00 N ATOM 192 CA ASN A 16 -6.345 -0.726 -7.412 1.00 0.00 C ATOM 193 C ASN A 16 -6.007 -2.175 -7.076 1.00 0.00 C ATOM 194 O ASN A 16 -6.131 -3.063 -7.920 1.00 0.00 O ATOM 195 CB ASN A 16 -5.817 -0.376 -8.805 1.00 0.00 C ATOM 196 CG ASN A 16 -6.610 0.737 -9.461 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.840 0.716 -9.471 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.905 1.718 -10.014 1.00 0.00 N ATOM 0 H ASN A 16 -4.851 0.523 -6.634 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.429 -0.613 -7.404 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.771 -0.078 -8.730 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.851 -1.264 -9.437 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.383 2.495 -10.471 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.886 1.694 -9.982 1.00 0.00 H new ATOM 205 N GLU A 17 -5.581 -2.407 -5.838 1.00 0.00 N ATOM 206 CA GLU A 17 -5.225 -3.748 -5.392 1.00 0.00 C ATOM 207 C GLU A 17 -6.353 -4.366 -4.571 1.00 0.00 C ATOM 208 O GLU A 17 -6.788 -5.487 -4.837 1.00 0.00 O ATOM 209 CB GLU A 17 -3.939 -3.710 -4.564 1.00 0.00 C ATOM 210 CG GLU A 17 -2.821 -2.912 -5.212 1.00 0.00 C ATOM 211 CD GLU A 17 -2.512 -3.379 -6.622 1.00 0.00 C ATOM 212 OE1 GLU A 17 -3.420 -3.326 -7.477 1.00 0.00 O ATOM 213 OE2 GLU A 17 -1.362 -3.797 -6.868 1.00 0.00 O ATOM 0 H GLU A 17 -5.474 -1.684 -5.127 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.062 -4.365 -6.276 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.159 -3.282 -3.586 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.595 -4.731 -4.396 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.098 -1.858 -5.235 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.922 -2.992 -4.601 1.00 0.00 H new ATOM 220 N CYS A 18 -6.824 -3.627 -3.572 1.00 0.00 N ATOM 221 CA CYS A 18 -7.900 -4.100 -2.711 1.00 0.00 C ATOM 222 C CYS A 18 -9.178 -3.299 -2.948 1.00 0.00 C ATOM 223 O CYS A 18 -10.267 -3.863 -3.045 1.00 0.00 O ATOM 224 CB CYS A 18 -7.487 -4.000 -1.241 1.00 0.00 C ATOM 225 SG CYS A 18 -6.966 -2.331 -0.728 1.00 0.00 S ATOM 0 H CYS A 18 -6.476 -2.697 -3.339 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.096 -5.144 -2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.323 -4.316 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.670 -4.697 -1.056 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.081 -1.876 -1.565 1.00 0.00 H new ATOM 230 N GLY A 19 -9.035 -1.981 -3.039 1.00 0.00 N ATOM 231 CA GLY A 19 -10.185 -1.124 -3.263 1.00 0.00 C ATOM 232 C GLY A 19 -10.360 -0.090 -2.169 1.00 0.00 C ATOM 233 O GLY A 19 -11.479 0.179 -1.731 1.00 0.00 O ATOM 0 H GLY A 19 -8.144 -1.491 -2.962 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.076 -0.618 -4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.084 -1.737 -3.326 1.00 0.00 H new ATOM 237 N LYS A 20 -9.251 0.491 -1.723 1.00 0.00 N ATOM 238 CA LYS A 20 -9.286 1.501 -0.672 1.00 0.00 C ATOM 239 C LYS A 20 -9.026 2.891 -1.244 1.00 0.00 C ATOM 240 O LYS A 20 -8.567 3.030 -2.378 1.00 0.00 O ATOM 241 CB LYS A 20 -8.248 1.180 0.406 1.00 0.00 C ATOM 242 CG LYS A 20 -8.630 0.002 1.286 1.00 0.00 C ATOM 243 CD LYS A 20 -7.435 -0.521 2.066 1.00 0.00 C ATOM 244 CE LYS A 20 -7.783 -1.788 2.834 1.00 0.00 C ATOM 245 NZ LYS A 20 -6.568 -2.460 3.373 1.00 0.00 N ATOM 0 H LYS A 20 -8.317 0.279 -2.073 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.280 1.491 -0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.292 0.970 -0.073 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.104 2.060 1.033 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.415 0.304 1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.041 -0.797 0.668 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.612 -0.724 1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.090 0.244 2.761 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.456 -1.542 3.655 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.318 -2.475 2.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.846 -3.319 3.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.937 -2.718 2.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.071 -1.813 4.019 1.00 0.00 H new ATOM 259 N VAL A 21 -9.322 3.917 -0.452 1.00 0.00 N ATOM 260 CA VAL A 21 -9.118 5.296 -0.879 1.00 0.00 C ATOM 261 C VAL A 21 -8.298 6.073 0.145 1.00 0.00 C ATOM 262 O VAL A 21 -8.334 5.776 1.339 1.00 0.00 O ATOM 263 CB VAL A 21 -10.459 6.019 -1.103 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.245 7.323 -1.856 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.432 5.117 -1.847 1.00 0.00 C ATOM 0 H VAL A 21 -9.704 3.819 0.489 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.573 5.258 -1.822 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.890 6.257 -0.131 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.204 7.819 -2.005 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.586 7.972 -1.279 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.791 7.114 -2.825 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.374 5.644 -1.997 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.010 4.846 -2.815 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.610 4.214 -1.263 1.00 0.00 H new ATOM 275 N PHE A 22 -7.561 7.071 -0.330 1.00 0.00 N ATOM 276 CA PHE A 22 -6.731 7.892 0.544 1.00 0.00 C ATOM 277 C PHE A 22 -6.873 9.371 0.197 1.00 0.00 C ATOM 278 O PHE A 22 -7.198 9.727 -0.936 1.00 0.00 O ATOM 279 CB PHE A 22 -5.265 7.469 0.436 1.00 0.00 C ATOM 280 CG PHE A 22 -5.056 5.988 0.576 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.223 5.146 -0.511 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.691 5.439 1.794 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.032 3.783 -0.385 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.498 4.077 1.927 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.668 3.248 0.835 1.00 0.00 C ATOM 0 H PHE A 22 -7.521 7.331 -1.315 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.069 7.744 1.569 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.872 7.794 -0.527 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.689 7.983 1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.506 5.559 -1.468 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.556 6.083 2.650 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.167 3.137 -1.240 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.215 3.661 2.883 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.516 2.183 0.935 1.00 0.00 H new ATOM 295 N THR A 23 -6.627 10.230 1.182 1.00 0.00 N ATOM 296 CA THR A 23 -6.729 11.670 0.983 1.00 0.00 C ATOM 297 C THR A 23 -5.508 12.211 0.248 1.00 0.00 C ATOM 298 O THR A 23 -5.591 13.219 -0.453 1.00 0.00 O ATOM 299 CB THR A 23 -6.878 12.414 2.324 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.916 13.827 2.098 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.728 12.075 3.260 1.00 0.00 C ATOM 0 H THR A 23 -6.356 9.953 2.125 1.00 0.00 H new ATOM 0 HA THR A 23 -7.620 11.843 0.379 1.00 0.00 H new ATOM 0 HB THR A 23 -7.811 12.096 2.790 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.012 14.293 2.955 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.854 12.612 4.200 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.720 11.002 3.453 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.785 12.368 2.799 1.00 0.00 H new ATOM 309 N GLN A 24 -4.376 11.534 0.412 1.00 0.00 N ATOM 310 CA GLN A 24 -3.138 11.948 -0.238 1.00 0.00 C ATOM 311 C GLN A 24 -2.564 10.818 -1.087 1.00 0.00 C ATOM 312 O GLN A 24 -3.092 9.707 -1.097 1.00 0.00 O ATOM 313 CB GLN A 24 -2.111 12.387 0.808 1.00 0.00 C ATOM 314 CG GLN A 24 -2.550 13.594 1.622 1.00 0.00 C ATOM 315 CD GLN A 24 -1.379 14.411 2.131 1.00 0.00 C ATOM 316 OE1 GLN A 24 -0.242 14.228 1.694 1.00 0.00 O ATOM 317 NE2 GLN A 24 -1.651 15.319 3.062 1.00 0.00 N ATOM 0 H GLN A 24 -4.291 10.697 0.989 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.365 12.790 -0.892 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.915 11.555 1.484 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.171 12.619 0.307 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.191 14.227 1.009 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.149 13.258 2.468 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.608 15.437 3.395 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.903 15.898 3.443 1.00 0.00 H new ATOM 326 N ASN A 25 -1.481 11.111 -1.799 1.00 0.00 N ATOM 327 CA ASN A 25 -0.837 10.120 -2.653 1.00 0.00 C ATOM 328 C ASN A 25 0.203 9.322 -1.871 1.00 0.00 C ATOM 329 O ASN A 25 0.300 8.103 -2.013 1.00 0.00 O ATOM 330 CB ASN A 25 -0.176 10.802 -3.852 1.00 0.00 C ATOM 331 CG ASN A 25 0.718 11.956 -3.441 1.00 0.00 C ATOM 332 OD1 ASN A 25 0.238 13.044 -3.122 1.00 0.00 O ATOM 333 ND2 ASN A 25 2.025 11.723 -3.448 1.00 0.00 N ATOM 0 H ASN A 25 -1.031 12.026 -1.802 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.603 9.433 -3.011 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.412 10.069 -4.404 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.948 11.167 -4.530 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.676 12.462 -3.182 1.00 0.00 H new ATOM 0 HD22 ASN A 25 2.378 10.805 -3.720 1.00 0.00 H new ATOM 340 N SER A 26 0.977 10.019 -1.045 1.00 0.00 N ATOM 341 CA SER A 26 2.011 9.376 -0.243 1.00 0.00 C ATOM 342 C SER A 26 1.429 8.227 0.575 1.00 0.00 C ATOM 343 O SER A 26 2.069 7.191 0.755 1.00 0.00 O ATOM 344 CB SER A 26 2.671 10.396 0.688 1.00 0.00 C ATOM 345 OG SER A 26 1.715 11.298 1.216 1.00 0.00 O ATOM 0 H SER A 26 0.908 11.028 -0.914 1.00 0.00 H new ATOM 0 HA SER A 26 2.763 8.972 -0.921 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.174 9.876 1.503 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.435 10.949 0.143 1.00 0.00 H new ATOM 0 HG SER A 26 2.162 11.938 1.809 1.00 0.00 H new ATOM 351 N HIS A 27 0.210 8.419 1.069 1.00 0.00 N ATOM 352 CA HIS A 27 -0.461 7.399 1.868 1.00 0.00 C ATOM 353 C HIS A 27 -0.813 6.185 1.014 1.00 0.00 C ATOM 354 O HIS A 27 -0.826 5.053 1.500 1.00 0.00 O ATOM 355 CB HIS A 27 -1.726 7.971 2.507 1.00 0.00 C ATOM 356 CG HIS A 27 -1.495 9.252 3.249 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.500 10.157 3.519 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.366 9.777 3.779 1.00 0.00 C ATOM 359 CE1 HIS A 27 -1.998 11.183 4.182 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.705 10.977 4.353 1.00 0.00 N ATOM 0 H HIS A 27 -0.333 9.271 0.930 1.00 0.00 H new ATOM 0 HA HIS A 27 0.223 7.082 2.655 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.471 8.140 1.730 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.142 7.233 3.193 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.619 9.334 3.755 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.551 12.044 4.526 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.063 11.607 4.833 1.00 0.00 H new ATOM 368 N LEU A 28 -1.098 6.427 -0.261 1.00 0.00 N ATOM 369 CA LEU A 28 -1.452 5.353 -1.183 1.00 0.00 C ATOM 370 C LEU A 28 -0.209 4.595 -1.638 1.00 0.00 C ATOM 371 O LEU A 28 -0.197 3.364 -1.667 1.00 0.00 O ATOM 372 CB LEU A 28 -2.190 5.920 -2.397 1.00 0.00 C ATOM 373 CG LEU A 28 -2.275 5.003 -3.619 1.00 0.00 C ATOM 374 CD1 LEU A 28 -2.976 3.701 -3.261 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.997 5.703 -4.761 1.00 0.00 C ATOM 0 H LEU A 28 -1.091 7.357 -0.680 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.108 4.658 -0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.203 6.181 -2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.699 6.846 -2.696 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.262 4.769 -3.945 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.027 3.061 -4.142 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.418 3.192 -2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.985 3.916 -2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.048 5.036 -5.622 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.006 5.967 -4.446 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.454 6.608 -5.035 1.00 0.00 H new ATOM 387 N ALA A 29 0.835 5.337 -1.990 1.00 0.00 N ATOM 388 CA ALA A 29 2.085 4.735 -2.439 1.00 0.00 C ATOM 389 C ALA A 29 2.710 3.884 -1.339 1.00 0.00 C ATOM 390 O ALA A 29 3.274 2.823 -1.606 1.00 0.00 O ATOM 391 CB ALA A 29 3.057 5.813 -2.893 1.00 0.00 C ATOM 0 H ALA A 29 0.841 6.357 -1.973 1.00 0.00 H new ATOM 0 HA ALA A 29 1.863 4.083 -3.284 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.986 5.349 -3.225 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.617 6.376 -3.717 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.266 6.488 -2.063 1.00 0.00 H new ATOM 397 N ARG A 30 2.607 4.357 -0.101 1.00 0.00 N ATOM 398 CA ARG A 30 3.165 3.641 1.040 1.00 0.00 C ATOM 399 C ARG A 30 2.274 2.466 1.433 1.00 0.00 C ATOM 400 O ARG A 30 2.763 1.399 1.806 1.00 0.00 O ATOM 401 CB ARG A 30 3.335 4.586 2.230 1.00 0.00 C ATOM 402 CG ARG A 30 2.019 5.029 2.849 1.00 0.00 C ATOM 403 CD ARG A 30 2.204 6.250 3.736 1.00 0.00 C ATOM 404 NE ARG A 30 1.158 6.352 4.752 1.00 0.00 N ATOM 405 CZ ARG A 30 0.995 5.467 5.729 1.00 0.00 C ATOM 406 NH1 ARG A 30 1.804 4.421 5.823 1.00 0.00 N ATOM 407 NH2 ARG A 30 0.020 5.629 6.615 1.00 0.00 N ATOM 0 H ARG A 30 2.142 5.233 0.137 1.00 0.00 H new ATOM 0 HA ARG A 30 4.142 3.254 0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.937 4.092 2.992 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.890 5.467 1.907 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.303 5.257 2.060 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.598 4.212 3.435 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.178 6.201 4.222 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.200 7.149 3.120 1.00 0.00 H new ATOM 0 HE ARG A 30 0.519 7.146 4.708 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.554 4.294 5.144 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.676 3.743 6.574 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.604 6.433 6.545 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.105 4.950 7.365 1.00 0.00 H new ATOM 421 N HIS A 31 0.963 2.670 1.346 1.00 0.00 N ATOM 422 CA HIS A 31 0.003 1.628 1.693 1.00 0.00 C ATOM 423 C HIS A 31 0.227 0.379 0.845 1.00 0.00 C ATOM 424 O HIS A 31 0.222 -0.740 1.359 1.00 0.00 O ATOM 425 CB HIS A 31 -1.426 2.138 1.503 1.00 0.00 C ATOM 426 CG HIS A 31 -2.419 1.050 1.232 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.964 0.264 2.225 1.00 0.00 N ATOM 428 CD2 HIS A 31 -2.967 0.620 0.071 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.802 -0.604 1.687 1.00 0.00 C ATOM 430 NE2 HIS A 31 -3.823 -0.408 0.381 1.00 0.00 N ATOM 0 H HIS A 31 0.542 3.547 1.038 1.00 0.00 H new ATOM 0 HA HIS A 31 0.151 1.366 2.741 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.731 2.682 2.397 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.443 2.848 0.676 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.753 0.341 3.220 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.768 1.012 -0.915 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.373 -1.347 2.224 1.00 0.00 H new ATOM 438 N ARG A 32 0.422 0.579 -0.454 1.00 0.00 N ATOM 439 CA ARG A 32 0.646 -0.531 -1.372 1.00 0.00 C ATOM 440 C ARG A 32 1.579 -1.568 -0.755 1.00 0.00 C ATOM 441 O ARG A 32 1.428 -2.768 -0.984 1.00 0.00 O ATOM 442 CB ARG A 32 1.233 -0.021 -2.689 1.00 0.00 C ATOM 443 CG ARG A 32 0.245 0.771 -3.530 1.00 0.00 C ATOM 444 CD ARG A 32 0.948 1.541 -4.638 1.00 0.00 C ATOM 445 NE ARG A 32 0.106 2.600 -5.188 1.00 0.00 N ATOM 446 CZ ARG A 32 0.470 3.375 -6.203 1.00 0.00 C ATOM 447 NH1 ARG A 32 1.654 3.211 -6.776 1.00 0.00 N ATOM 448 NH2 ARG A 32 -0.352 4.318 -6.647 1.00 0.00 N ATOM 0 H ARG A 32 0.429 1.499 -0.894 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.315 -1.005 -1.570 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.098 0.606 -2.473 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.593 -0.870 -3.270 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.489 0.093 -3.966 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.302 1.466 -2.893 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.869 1.975 -4.249 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.231 0.853 -5.434 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.812 2.753 -4.770 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.289 2.488 -6.437 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.930 3.808 -7.555 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.264 4.448 -6.208 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.072 4.913 -7.427 1.00 0.00 H new ATOM 462 N ARG A 33 2.544 -1.097 0.029 1.00 0.00 N ATOM 463 CA ARG A 33 3.503 -1.982 0.677 1.00 0.00 C ATOM 464 C ARG A 33 2.788 -3.116 1.408 1.00 0.00 C ATOM 465 O ARG A 33 3.191 -4.276 1.321 1.00 0.00 O ATOM 466 CB ARG A 33 4.372 -1.196 1.660 1.00 0.00 C ATOM 467 CG ARG A 33 5.452 -0.364 0.988 1.00 0.00 C ATOM 468 CD ARG A 33 6.590 -0.048 1.946 1.00 0.00 C ATOM 469 NE ARG A 33 7.817 0.311 1.239 1.00 0.00 N ATOM 470 CZ ARG A 33 9.030 0.190 1.766 1.00 0.00 C ATOM 471 NH1 ARG A 33 9.178 -0.278 2.997 1.00 0.00 N ATOM 472 NH2 ARG A 33 10.098 0.538 1.060 1.00 0.00 N ATOM 0 H ARG A 33 2.682 -0.107 0.230 1.00 0.00 H new ATOM 0 HA ARG A 33 4.140 -2.414 -0.095 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.734 -0.539 2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.841 -1.893 2.354 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.842 -0.902 0.124 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.019 0.565 0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.296 0.772 2.601 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.778 -0.912 2.583 1.00 0.00 H new ATOM 0 HE ARG A 33 7.738 0.674 0.289 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.359 -0.546 3.542 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.111 -0.370 3.399 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.988 0.899 0.112 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.030 0.445 1.465 1.00 0.00 H new ATOM 486 N VAL A 34 1.726 -2.771 2.129 1.00 0.00 N ATOM 487 CA VAL A 34 0.955 -3.758 2.874 1.00 0.00 C ATOM 488 C VAL A 34 0.711 -5.010 2.039 1.00 0.00 C ATOM 489 O VAL A 34 0.529 -6.103 2.576 1.00 0.00 O ATOM 490 CB VAL A 34 -0.401 -3.185 3.329 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.195 -2.009 4.270 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.236 -2.776 2.125 1.00 0.00 C ATOM 0 H VAL A 34 1.380 -1.815 2.213 1.00 0.00 H new ATOM 0 HA VAL A 34 1.543 -4.020 3.753 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.941 -3.961 3.871 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.164 -1.618 4.581 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.362 -2.338 5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.365 -1.227 3.758 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.191 -2.373 2.464 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.703 -2.015 1.554 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.413 -3.646 1.493 1.00 0.00 H new ATOM 502 N HIS A 35 0.710 -4.843 0.720 1.00 0.00 N ATOM 503 CA HIS A 35 0.489 -5.961 -0.192 1.00 0.00 C ATOM 504 C HIS A 35 1.796 -6.695 -0.477 1.00 0.00 C ATOM 505 O HIS A 35 2.025 -7.796 0.024 1.00 0.00 O ATOM 506 CB HIS A 35 -0.127 -5.465 -1.500 1.00 0.00 C ATOM 507 CG HIS A 35 -1.515 -4.924 -1.341 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.645 -5.706 -1.456 1.00 0.00 N ATOM 509 CD2 HIS A 35 -1.952 -3.672 -1.072 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.717 -4.957 -1.267 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.323 -3.718 -1.032 1.00 0.00 N ATOM 0 H HIS A 35 0.860 -3.946 0.259 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.202 -6.657 0.285 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.511 -4.688 -1.921 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.146 -6.285 -2.217 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.336 -2.798 -0.917 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.741 -5.299 -1.299 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.938 -2.925 -0.850 1.00 0.00 H new