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 25 ASN : amide:sc= -0.225 K(o=-0.23,f=-3.9!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= -0.898 USER MOD Set 2.2: A 18 CYS SG : rot -51:sc= -0.181 USER MOD Set 2.3: A 20 LYS NZ :NH3+ -127:sc= 0.0543 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HD1:sc= -2.93! C(o=-6.4!,f=-13!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -2.41 X(o=-6.4,f=-6.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -1.2 (180deg=-3.54!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.19 X(o=-0.19,f=-0.27) USER MOD Single : A 27 HIS : no HD1:sc= -0.972 X(o=-0.97,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.610 10.855 -5.491 1.00 0.00 N ATOM 125 CA PRO A 12 -9.040 10.290 -6.717 1.00 0.00 C ATOM 126 C PRO A 12 -7.968 9.243 -6.430 1.00 0.00 C ATOM 127 O PRO A 12 -7.536 8.520 -7.327 1.00 0.00 O ATOM 128 CB PRO A 12 -8.426 11.505 -7.417 1.00 0.00 C ATOM 129 CG PRO A 12 -8.137 12.468 -6.318 1.00 0.00 C ATOM 130 CD PRO A 12 -9.214 12.259 -5.289 1.00 0.00 C ATOM 0 HA PRO A 12 -9.791 9.772 -7.313 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.518 11.235 -7.956 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.114 11.932 -8.147 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.150 12.289 -5.892 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.143 13.494 -6.686 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.843 12.431 -4.278 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.052 12.939 -5.441 1.00 0.00 H new ATOM 138 N TYR A 13 -7.544 9.168 -5.173 1.00 0.00 N ATOM 139 CA TYR A 13 -6.521 8.211 -4.768 1.00 0.00 C ATOM 140 C TYR A 13 -7.154 6.923 -4.251 1.00 0.00 C ATOM 141 O TYR A 13 -7.659 6.872 -3.129 1.00 0.00 O ATOM 142 CB TYR A 13 -5.622 8.819 -3.690 1.00 0.00 C ATOM 143 CG TYR A 13 -5.035 10.158 -4.076 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.809 11.311 -4.055 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.704 10.270 -4.461 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.277 12.536 -4.407 1.00 0.00 C ATOM 147 CE2 TYR A 13 -3.163 11.491 -4.814 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.953 12.621 -4.786 1.00 0.00 C ATOM 149 OH TYR A 13 -3.419 13.840 -5.136 1.00 0.00 O ATOM 0 H TYR A 13 -7.893 9.758 -4.418 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.917 7.972 -5.643 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.198 8.935 -2.772 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.810 8.125 -3.472 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.846 11.249 -3.758 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.082 9.387 -4.485 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.894 13.422 -4.386 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.127 11.560 -5.110 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.476 13.727 -5.376 1.00 0.00 H new ATOM 159 N LYS A 14 -7.124 5.883 -5.077 1.00 0.00 N ATOM 160 CA LYS A 14 -7.692 4.593 -4.706 1.00 0.00 C ATOM 161 C LYS A 14 -6.727 3.459 -5.034 1.00 0.00 C ATOM 162 O LYS A 14 -5.962 3.539 -5.995 1.00 0.00 O ATOM 163 CB LYS A 14 -9.022 4.371 -5.430 1.00 0.00 C ATOM 164 CG LYS A 14 -9.575 2.966 -5.268 1.00 0.00 C ATOM 165 CD LYS A 14 -10.397 2.833 -3.997 1.00 0.00 C ATOM 166 CE LYS A 14 -11.453 1.746 -4.127 1.00 0.00 C ATOM 167 NZ LYS A 14 -11.006 0.642 -5.020 1.00 0.00 N ATOM 0 H LYS A 14 -6.711 5.909 -6.010 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.867 4.597 -3.630 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.754 5.086 -5.055 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.888 4.579 -6.491 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.193 2.716 -6.130 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.753 2.251 -5.247 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.739 2.604 -3.159 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.879 3.785 -3.773 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.684 1.344 -3.140 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.374 2.179 -4.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.485 -0.240 -4.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.243 0.875 -6.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.977 0.518 -4.931 1.00 0.00 H new ATOM 181 N CYS A 15 -6.768 2.402 -4.229 1.00 0.00 N ATOM 182 CA CYS A 15 -5.898 1.250 -4.434 1.00 0.00 C ATOM 183 C CYS A 15 -6.595 0.185 -5.276 1.00 0.00 C ATOM 184 O CYS A 15 -7.679 -0.282 -4.931 1.00 0.00 O ATOM 185 CB CYS A 15 -5.478 0.657 -3.088 1.00 0.00 C ATOM 186 SG CYS A 15 -4.237 -0.671 -3.216 1.00 0.00 S ATOM 0 H CYS A 15 -7.395 2.320 -3.428 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.010 1.587 -4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.079 1.454 -2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.362 0.267 -2.583 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.944 -1.107 -2.027 1.00 0.00 H new ATOM 191 N ASN A 16 -5.963 -0.194 -6.383 1.00 0.00 N ATOM 192 CA ASN A 16 -6.522 -1.203 -7.274 1.00 0.00 C ATOM 193 C ASN A 16 -6.084 -2.603 -6.854 1.00 0.00 C ATOM 194 O ASN A 16 -6.181 -3.553 -7.630 1.00 0.00 O ATOM 195 CB ASN A 16 -6.090 -0.934 -8.717 1.00 0.00 C ATOM 196 CG ASN A 16 -6.801 0.263 -9.319 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.959 0.171 -9.727 1.00 0.00 O ATOM 198 ND2 ASN A 16 -6.108 1.395 -9.378 1.00 0.00 N ATOM 0 H ASN A 16 -5.064 0.183 -6.683 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.609 -1.147 -7.210 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.013 -0.766 -8.746 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.292 -1.816 -9.324 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.534 2.233 -9.773 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.150 1.426 -9.028 1.00 0.00 H new ATOM 205 N GLU A 17 -5.603 -2.721 -5.620 1.00 0.00 N ATOM 206 CA GLU A 17 -5.150 -4.005 -5.097 1.00 0.00 C ATOM 207 C GLU A 17 -6.164 -4.578 -4.111 1.00 0.00 C ATOM 208 O GLU A 17 -6.572 -5.734 -4.224 1.00 0.00 O ATOM 209 CB GLU A 17 -3.789 -3.852 -4.416 1.00 0.00 C ATOM 210 CG GLU A 17 -2.791 -3.039 -5.225 1.00 0.00 C ATOM 211 CD GLU A 17 -2.548 -3.621 -6.604 1.00 0.00 C ATOM 212 OE1 GLU A 17 -1.672 -4.502 -6.729 1.00 0.00 O ATOM 213 OE2 GLU A 17 -3.232 -3.194 -7.558 1.00 0.00 O ATOM 0 H GLU A 17 -5.517 -1.944 -4.965 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.053 -4.696 -5.934 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.929 -3.377 -3.445 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.372 -4.842 -4.229 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.156 -2.017 -5.325 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.846 -2.988 -4.684 1.00 0.00 H new ATOM 220 N CYS A 18 -6.565 -3.761 -3.143 1.00 0.00 N ATOM 221 CA CYS A 18 -7.529 -4.185 -2.135 1.00 0.00 C ATOM 222 C CYS A 18 -8.820 -3.377 -2.242 1.00 0.00 C ATOM 223 O CYS A 18 -9.916 -3.936 -2.246 1.00 0.00 O ATOM 224 CB CYS A 18 -6.934 -4.032 -0.733 1.00 0.00 C ATOM 225 SG CYS A 18 -6.436 -2.329 -0.319 1.00 0.00 S ATOM 0 H CYS A 18 -6.237 -2.801 -3.035 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.762 -5.235 -2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.665 -4.374 -0.000 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.066 -4.685 -0.645 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.689 -1.852 -1.270 1.00 0.00 H new ATOM 230 N GLY A 19 -8.680 -2.058 -2.330 1.00 0.00 N ATOM 231 CA GLY A 19 -9.841 -1.194 -2.436 1.00 0.00 C ATOM 232 C GLY A 19 -9.897 -0.158 -1.331 1.00 0.00 C ATOM 233 O GLY A 19 -10.914 -0.019 -0.651 1.00 0.00 O ATOM 0 H GLY A 19 -7.783 -1.572 -2.330 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.827 -0.690 -3.402 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.746 -1.801 -2.406 1.00 0.00 H new ATOM 237 N LYS A 20 -8.801 0.570 -1.149 1.00 0.00 N ATOM 238 CA LYS A 20 -8.727 1.599 -0.118 1.00 0.00 C ATOM 239 C LYS A 20 -8.469 2.970 -0.735 1.00 0.00 C ATOM 240 O LYS A 20 -7.635 3.112 -1.629 1.00 0.00 O ATOM 241 CB LYS A 20 -7.623 1.264 0.887 1.00 0.00 C ATOM 242 CG LYS A 20 -7.967 0.103 1.804 1.00 0.00 C ATOM 243 CD LYS A 20 -6.924 -0.075 2.894 1.00 0.00 C ATOM 244 CE LYS A 20 -7.337 -1.146 3.892 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.237 -2.513 3.311 1.00 0.00 N ATOM 0 H LYS A 20 -7.951 0.467 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.685 1.628 0.401 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.708 1.028 0.344 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.415 2.146 1.493 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.943 0.274 2.258 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.043 -0.814 1.219 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.969 -0.345 2.444 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.775 0.871 3.415 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.705 -1.081 4.777 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.361 -0.964 4.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.142 -3.010 3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.016 -2.444 2.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.483 -3.042 3.795 1.00 0.00 H new ATOM 259 N VAL A 21 -9.189 3.977 -0.251 1.00 0.00 N ATOM 260 CA VAL A 21 -9.036 5.337 -0.753 1.00 0.00 C ATOM 261 C VAL A 21 -8.195 6.182 0.196 1.00 0.00 C ATOM 262 O VAL A 21 -8.152 5.926 1.400 1.00 0.00 O ATOM 263 CB VAL A 21 -10.403 6.018 -0.955 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.307 7.105 -2.014 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.460 4.990 -1.328 1.00 0.00 C ATOM 0 H VAL A 21 -9.884 3.876 0.489 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.529 5.264 -1.715 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.699 6.485 -0.016 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.282 7.575 -2.143 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.581 7.855 -1.700 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.988 6.665 -2.959 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.419 5.488 -1.467 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -11.172 4.492 -2.254 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.547 4.252 -0.531 1.00 0.00 H new ATOM 275 N PHE A 22 -7.526 7.190 -0.353 1.00 0.00 N ATOM 276 CA PHE A 22 -6.684 8.074 0.445 1.00 0.00 C ATOM 277 C PHE A 22 -6.828 9.522 -0.012 1.00 0.00 C ATOM 278 O PHE A 22 -7.343 9.795 -1.097 1.00 0.00 O ATOM 279 CB PHE A 22 -5.219 7.641 0.350 1.00 0.00 C ATOM 280 CG PHE A 22 -4.997 6.197 0.701 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.286 5.196 -0.213 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.498 5.841 1.943 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.084 3.867 0.108 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.293 4.513 2.269 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.585 3.525 1.350 1.00 0.00 C ATOM 0 H PHE A 22 -7.550 7.415 -1.347 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.010 8.005 1.483 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.861 7.820 -0.664 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.620 8.264 1.014 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.673 5.457 -1.187 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.266 6.610 2.665 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.316 3.096 -0.612 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.905 4.249 3.242 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.424 2.487 1.601 1.00 0.00 H new ATOM 295 N THR A 23 -6.370 10.449 0.824 1.00 0.00 N ATOM 296 CA THR A 23 -6.449 11.869 0.507 1.00 0.00 C ATOM 297 C THR A 23 -5.276 12.305 -0.364 1.00 0.00 C ATOM 298 O THR A 23 -5.445 13.082 -1.303 1.00 0.00 O ATOM 299 CB THR A 23 -6.470 12.729 1.785 1.00 0.00 C ATOM 300 OG1 THR A 23 -6.602 14.113 1.443 1.00 0.00 O ATOM 301 CG2 THR A 23 -5.202 12.522 2.599 1.00 0.00 C ATOM 0 H THR A 23 -5.941 10.241 1.726 1.00 0.00 H new ATOM 0 HA THR A 23 -7.380 12.019 -0.040 1.00 0.00 H new ATOM 0 HB THR A 23 -7.324 12.421 2.388 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.616 14.652 2.261 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.241 13.140 3.496 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.120 11.473 2.884 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.336 12.804 2.001 1.00 0.00 H new ATOM 309 N GLN A 24 -4.089 11.798 -0.047 1.00 0.00 N ATOM 310 CA GLN A 24 -2.889 12.136 -0.803 1.00 0.00 C ATOM 311 C GLN A 24 -2.243 10.884 -1.387 1.00 0.00 C ATOM 312 O GLN A 24 -2.560 9.765 -0.985 1.00 0.00 O ATOM 313 CB GLN A 24 -1.887 12.870 0.091 1.00 0.00 C ATOM 314 CG GLN A 24 -2.255 14.322 0.352 1.00 0.00 C ATOM 315 CD GLN A 24 -2.263 15.158 -0.913 1.00 0.00 C ATOM 316 OE1 GLN A 24 -1.319 15.120 -1.702 1.00 0.00 O ATOM 317 NE2 GLN A 24 -3.332 15.920 -1.112 1.00 0.00 N ATOM 0 H GLN A 24 -3.933 11.153 0.727 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.180 12.790 -1.625 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.811 12.346 1.044 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.902 12.831 -0.374 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.239 14.365 0.818 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.547 14.750 1.062 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.092 15.921 -0.431 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.393 16.505 -1.945 1.00 0.00 H new ATOM 326 N ASN A 25 -1.337 11.081 -2.339 1.00 0.00 N ATOM 327 CA ASN A 25 -0.647 9.967 -2.981 1.00 0.00 C ATOM 328 C ASN A 25 0.237 9.227 -1.981 1.00 0.00 C ATOM 329 O ASN A 25 0.111 8.015 -1.804 1.00 0.00 O ATOM 330 CB ASN A 25 0.198 10.470 -4.152 1.00 0.00 C ATOM 331 CG ASN A 25 0.793 11.840 -3.890 1.00 0.00 C ATOM 332 OD1 ASN A 25 1.763 11.975 -3.143 1.00 0.00 O ATOM 333 ND2 ASN A 25 0.214 12.864 -4.504 1.00 0.00 N ATOM 0 H ASN A 25 -1.063 12.001 -2.683 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.399 9.274 -3.357 1.00 0.00 H new ATOM 0 HB2 ASN A 25 1.001 9.760 -4.348 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.418 10.510 -5.050 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.571 13.810 -4.366 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.588 12.706 -5.114 1.00 0.00 H new ATOM 340 N SER A 26 1.131 9.964 -1.331 1.00 0.00 N ATOM 341 CA SER A 26 2.038 9.378 -0.352 1.00 0.00 C ATOM 342 C SER A 26 1.360 8.240 0.404 1.00 0.00 C ATOM 343 O SER A 26 1.768 7.082 0.304 1.00 0.00 O ATOM 344 CB SER A 26 2.518 10.446 0.634 1.00 0.00 C ATOM 345 OG SER A 26 3.316 11.419 -0.017 1.00 0.00 O ATOM 0 H SER A 26 1.247 10.969 -1.465 1.00 0.00 H new ATOM 0 HA SER A 26 2.898 8.974 -0.886 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.658 10.928 1.099 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.091 9.976 1.433 1.00 0.00 H new ATOM 0 HG SER A 26 3.609 12.091 0.634 1.00 0.00 H new ATOM 351 N HIS A 27 0.321 8.577 1.162 1.00 0.00 N ATOM 352 CA HIS A 27 -0.416 7.584 1.935 1.00 0.00 C ATOM 353 C HIS A 27 -0.707 6.346 1.093 1.00 0.00 C ATOM 354 O HIS A 27 -0.451 5.218 1.518 1.00 0.00 O ATOM 355 CB HIS A 27 -1.724 8.180 2.456 1.00 0.00 C ATOM 356 CG HIS A 27 -1.559 9.530 3.085 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.427 10.577 2.858 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.620 10.000 3.938 1.00 0.00 C ATOM 359 CE1 HIS A 27 -2.028 11.633 3.543 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.933 11.309 4.208 1.00 0.00 N ATOM 0 H HIS A 27 -0.029 9.530 1.257 1.00 0.00 H new ATOM 0 HA HIS A 27 0.202 7.288 2.782 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.433 8.257 1.631 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.158 7.498 3.187 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.220 9.448 4.333 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.514 12.597 3.557 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.406 11.930 4.822 1.00 0.00 H new ATOM 368 N LEU A 28 -1.244 6.563 -0.103 1.00 0.00 N ATOM 369 CA LEU A 28 -1.571 5.464 -1.005 1.00 0.00 C ATOM 370 C LEU A 28 -0.328 4.644 -1.337 1.00 0.00 C ATOM 371 O LEU A 28 -0.330 3.419 -1.217 1.00 0.00 O ATOM 372 CB LEU A 28 -2.198 6.005 -2.292 1.00 0.00 C ATOM 373 CG LEU A 28 -2.277 5.025 -3.463 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.054 3.780 -3.066 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.915 5.691 -4.673 1.00 0.00 C ATOM 0 H LEU A 28 -1.462 7.489 -0.470 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.288 4.815 -0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.207 6.350 -2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.628 6.877 -2.612 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.264 4.725 -3.730 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.100 3.094 -3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.555 3.291 -2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.065 4.061 -2.772 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.963 4.979 -5.497 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.922 6.020 -4.418 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.317 6.552 -4.972 1.00 0.00 H new ATOM 387 N ALA A 29 0.732 5.328 -1.754 1.00 0.00 N ATOM 388 CA ALA A 29 1.983 4.664 -2.099 1.00 0.00 C ATOM 389 C ALA A 29 2.485 3.805 -0.943 1.00 0.00 C ATOM 390 O ALA A 29 2.781 2.623 -1.119 1.00 0.00 O ATOM 391 CB ALA A 29 3.035 5.691 -2.492 1.00 0.00 C ATOM 0 H ALA A 29 0.749 6.342 -1.861 1.00 0.00 H new ATOM 0 HA ALA A 29 1.796 4.009 -2.950 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.964 5.181 -2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.685 6.259 -3.354 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.211 6.369 -1.657 1.00 0.00 H new ATOM 397 N ARG A 30 2.581 4.407 0.238 1.00 0.00 N ATOM 398 CA ARG A 30 3.049 3.697 1.422 1.00 0.00 C ATOM 399 C ARG A 30 2.180 2.474 1.702 1.00 0.00 C ATOM 400 O ARG A 30 2.683 1.416 2.080 1.00 0.00 O ATOM 401 CB ARG A 30 3.045 4.628 2.636 1.00 0.00 C ATOM 402 CG ARG A 30 3.977 5.820 2.492 1.00 0.00 C ATOM 403 CD ARG A 30 4.032 6.642 3.770 1.00 0.00 C ATOM 404 NE ARG A 30 5.041 6.141 4.700 1.00 0.00 N ATOM 405 CZ ARG A 30 5.609 6.887 5.640 1.00 0.00 C ATOM 406 NH1 ARG A 30 5.269 8.162 5.775 1.00 0.00 N ATOM 407 NH2 ARG A 30 6.519 6.359 6.448 1.00 0.00 N ATOM 0 H ARG A 30 2.341 5.385 0.400 1.00 0.00 H new ATOM 0 HA ARG A 30 4.069 3.361 1.234 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.030 4.989 2.803 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.331 4.059 3.521 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.978 5.472 2.239 1.00 0.00 H new ATOM 0 HG3 ARG A 30 3.640 6.449 1.668 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.250 7.681 3.524 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.055 6.627 4.253 1.00 0.00 H new ATOM 0 HE ARG A 30 5.325 5.164 4.623 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.570 8.572 5.156 1.00 0.00 H new ATOM 0 HH12 ARG A 30 5.707 8.733 6.498 1.00 0.00 H new ATOM 0 HH21 ARG A 30 6.783 5.379 6.347 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.955 6.933 7.170 1.00 0.00 H new ATOM 421 N HIS A 31 0.873 2.628 1.515 1.00 0.00 N ATOM 422 CA HIS A 31 -0.066 1.537 1.747 1.00 0.00 C ATOM 423 C HIS A 31 0.224 0.363 0.818 1.00 0.00 C ATOM 424 O HIS A 31 0.229 -0.792 1.244 1.00 0.00 O ATOM 425 CB HIS A 31 -1.503 2.020 1.545 1.00 0.00 C ATOM 426 CG HIS A 31 -2.495 0.907 1.406 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.786 0.027 2.427 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.267 0.535 0.359 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.693 -0.839 2.014 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.002 -0.553 0.762 1.00 0.00 N ATOM 0 H HIS A 31 0.440 3.498 1.204 1.00 0.00 H new ATOM 0 HA HIS A 31 0.055 1.201 2.777 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.789 2.647 2.389 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.545 2.647 0.654 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.299 1.006 -0.612 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.111 -1.644 2.600 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.677 -1.058 0.188 1.00 0.00 H new ATOM 438 N ARG A 32 0.465 0.666 -0.454 1.00 0.00 N ATOM 439 CA ARG A 32 0.754 -0.364 -1.444 1.00 0.00 C ATOM 440 C ARG A 32 1.716 -1.405 -0.880 1.00 0.00 C ATOM 441 O ARG A 32 1.717 -2.560 -1.307 1.00 0.00 O ATOM 442 CB ARG A 32 1.347 0.264 -2.706 1.00 0.00 C ATOM 443 CG ARG A 32 0.331 1.022 -3.544 1.00 0.00 C ATOM 444 CD ARG A 32 0.981 1.666 -4.759 1.00 0.00 C ATOM 445 NE ARG A 32 1.595 0.677 -5.640 1.00 0.00 N ATOM 446 CZ ARG A 32 2.228 0.988 -6.766 1.00 0.00 C ATOM 447 NH1 ARG A 32 2.329 2.254 -7.146 1.00 0.00 N ATOM 448 NH2 ARG A 32 2.761 0.031 -7.515 1.00 0.00 N ATOM 0 H ARG A 32 0.466 1.617 -0.823 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.182 -0.860 -1.699 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.150 0.944 -2.421 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.795 -0.520 -3.316 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.455 0.341 -3.869 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.145 1.790 -2.934 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.232 2.231 -5.314 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.738 2.378 -4.430 1.00 0.00 H new ATOM 0 HE ARG A 32 1.535 -0.307 -5.377 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.920 2.993 -6.573 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.816 2.490 -8.011 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.685 -0.944 -7.226 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.247 0.271 -8.379 1.00 0.00 H new ATOM 462 N ARG A 33 2.534 -0.988 0.082 1.00 0.00 N ATOM 463 CA ARG A 33 3.502 -1.884 0.703 1.00 0.00 C ATOM 464 C ARG A 33 2.821 -3.149 1.218 1.00 0.00 C ATOM 465 O ARG A 33 3.302 -4.260 0.996 1.00 0.00 O ATOM 466 CB ARG A 33 4.220 -1.175 1.852 1.00 0.00 C ATOM 467 CG ARG A 33 4.999 0.056 1.417 1.00 0.00 C ATOM 468 CD ARG A 33 6.429 -0.296 1.036 1.00 0.00 C ATOM 469 NE ARG A 33 7.259 0.894 0.869 1.00 0.00 N ATOM 470 CZ ARG A 33 7.637 1.673 1.877 1.00 0.00 C ATOM 471 NH1 ARG A 33 7.262 1.390 3.116 1.00 0.00 N ATOM 472 NH2 ARG A 33 8.393 2.739 1.645 1.00 0.00 N ATOM 0 H ARG A 33 2.545 -0.036 0.448 1.00 0.00 H new ATOM 0 HA ARG A 33 4.233 -2.169 -0.054 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.486 -0.883 2.603 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.903 -1.877 2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.499 0.523 0.568 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.006 0.788 2.225 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.862 -0.935 1.805 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.427 -0.869 0.109 1.00 0.00 H new ATOM 0 HE ARG A 33 7.565 1.140 -0.072 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.681 0.572 3.299 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.554 1.990 3.887 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.684 2.960 0.693 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.683 3.337 2.419 1.00 0.00 H new ATOM 486 N VAL A 34 1.698 -2.971 1.907 1.00 0.00 N ATOM 487 CA VAL A 34 0.950 -4.097 2.453 1.00 0.00 C ATOM 488 C VAL A 34 0.826 -5.222 1.431 1.00 0.00 C ATOM 489 O VAL A 34 0.611 -6.380 1.790 1.00 0.00 O ATOM 490 CB VAL A 34 -0.460 -3.669 2.903 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.375 -2.603 3.984 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.270 -3.172 1.715 1.00 0.00 C ATOM 0 H VAL A 34 1.287 -2.058 2.100 1.00 0.00 H new ATOM 0 HA VAL A 34 1.506 -4.456 3.319 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.968 -4.537 3.322 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.381 -2.313 4.289 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.165 -2.999 4.844 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.151 -1.731 3.595 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.263 -2.874 2.051 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.767 -2.316 1.264 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.361 -3.969 0.977 1.00 0.00 H new ATOM 502 N HIS A 35 0.963 -4.873 0.156 1.00 0.00 N ATOM 503 CA HIS A 35 0.867 -5.854 -0.920 1.00 0.00 C ATOM 504 C HIS A 35 2.254 -6.276 -1.395 1.00 0.00 C ATOM 505 O HIS A 35 2.683 -5.917 -2.492 1.00 0.00 O ATOM 506 CB HIS A 35 0.066 -5.283 -2.090 1.00 0.00 C ATOM 507 CG HIS A 35 -1.344 -4.924 -1.733 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.350 -5.859 -1.610 1.00 0.00 N ATOM 509 CD2 HIS A 35 -1.912 -3.725 -1.470 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.477 -5.250 -1.288 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.239 -3.954 -1.197 1.00 0.00 N ATOM 0 H HIS A 35 1.141 -3.919 -0.158 1.00 0.00 H new ATOM 0 HA HIS A 35 0.352 -6.733 -0.532 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.573 -4.395 -2.468 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.052 -6.012 -2.900 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.415 -2.766 -1.474 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.431 -5.730 -1.127 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.928 -3.240 -0.962 1.00 0.00 H new