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= -1.33 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.788 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -127:sc= 0.113 (180deg=-0.196) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.43 K(o=-4.4,f=-5.1) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.924 X(o=-4.4,f=-4.7) 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 X(o=0,f=-0.031) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.085 X(o=-0.085,f=-0.41) USER MOD Single : A 25 ASN : amide:sc= -1.19! C(o=-1.2!,f=-4.2!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.274 10.861 -5.764 1.00 0.00 N ATOM 125 CA PRO A 12 -8.649 10.278 -6.955 1.00 0.00 C ATOM 126 C PRO A 12 -7.642 9.187 -6.606 1.00 0.00 C ATOM 127 O PRO A 12 -7.230 8.411 -7.468 1.00 0.00 O ATOM 128 CB PRO A 12 -7.941 11.470 -7.604 1.00 0.00 C ATOM 129 CG PRO A 12 -7.685 12.416 -6.482 1.00 0.00 C ATOM 130 CD PRO A 12 -8.835 12.246 -5.527 1.00 0.00 C ATOM 0 HA PRO A 12 -9.380 9.794 -7.603 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.011 11.165 -8.084 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.562 11.928 -8.374 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.736 12.195 -5.994 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.626 13.443 -6.843 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.524 12.398 -4.493 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.633 12.960 -5.728 1.00 0.00 H new ATOM 138 N TYR A 13 -7.251 9.133 -5.338 1.00 0.00 N ATOM 139 CA TYR A 13 -6.291 8.138 -4.876 1.00 0.00 C ATOM 140 C TYR A 13 -7.004 6.917 -4.303 1.00 0.00 C ATOM 141 O TYR A 13 -7.565 6.967 -3.208 1.00 0.00 O ATOM 142 CB TYR A 13 -5.365 8.744 -3.819 1.00 0.00 C ATOM 143 CG TYR A 13 -4.948 10.165 -4.123 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.872 10.430 -4.961 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.629 11.243 -3.570 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.487 11.727 -5.241 1.00 0.00 C ATOM 147 CE2 TYR A 13 -5.252 12.543 -3.846 1.00 0.00 C ATOM 148 CZ TYR A 13 -4.180 12.780 -4.681 1.00 0.00 C ATOM 149 OH TYR A 13 -3.801 14.073 -4.957 1.00 0.00 O ATOM 0 H TYR A 13 -7.584 9.767 -4.612 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.696 7.820 -5.732 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.867 8.721 -2.852 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.473 8.124 -3.730 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.327 9.608 -5.401 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.467 11.061 -2.913 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.648 11.915 -5.895 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.794 13.369 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.393 14.695 -4.485 1.00 0.00 H new ATOM 159 N LYS A 14 -6.978 5.820 -5.052 1.00 0.00 N ATOM 160 CA LYS A 14 -7.620 4.584 -4.621 1.00 0.00 C ATOM 161 C LYS A 14 -6.756 3.374 -4.963 1.00 0.00 C ATOM 162 O LYS A 14 -6.156 3.311 -6.036 1.00 0.00 O ATOM 163 CB LYS A 14 -8.995 4.443 -5.277 1.00 0.00 C ATOM 164 CG LYS A 14 -9.633 3.081 -5.066 1.00 0.00 C ATOM 165 CD LYS A 14 -10.782 2.848 -6.034 1.00 0.00 C ATOM 166 CE LYS A 14 -11.040 1.364 -6.245 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.033 1.122 -7.328 1.00 0.00 N ATOM 0 H LYS A 14 -6.519 5.762 -5.961 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.743 4.627 -3.539 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.658 5.211 -4.879 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.898 4.628 -6.347 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.882 2.302 -5.197 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.997 3.003 -4.042 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.684 3.324 -5.651 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.555 3.319 -6.991 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.104 0.864 -6.493 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.401 0.922 -5.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.181 0.099 -7.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.935 1.577 -7.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.678 1.521 -8.220 1.00 0.00 H new ATOM 181 N CYS A 15 -6.699 2.415 -4.045 1.00 0.00 N ATOM 182 CA CYS A 15 -5.909 1.206 -4.250 1.00 0.00 C ATOM 183 C CYS A 15 -6.653 0.215 -5.140 1.00 0.00 C ATOM 184 O CYS A 15 -7.792 -0.155 -4.858 1.00 0.00 O ATOM 185 CB CYS A 15 -5.580 0.554 -2.906 1.00 0.00 C ATOM 186 SG CYS A 15 -4.426 -0.852 -3.025 1.00 0.00 S ATOM 0 H CYS A 15 -7.190 2.451 -3.152 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.981 1.488 -4.747 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.152 1.307 -2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.506 0.212 -2.443 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.207 -1.336 -1.838 1.00 0.00 H new ATOM 191 N ASN A 16 -6.000 -0.211 -6.217 1.00 0.00 N ATOM 192 CA ASN A 16 -6.599 -1.159 -7.149 1.00 0.00 C ATOM 193 C ASN A 16 -6.248 -2.594 -6.767 1.00 0.00 C ATOM 194 O ASN A 16 -6.401 -3.515 -7.568 1.00 0.00 O ATOM 195 CB ASN A 16 -6.129 -0.870 -8.576 1.00 0.00 C ATOM 196 CG ASN A 16 -6.730 0.405 -9.135 1.00 0.00 C ATOM 197 OD1 ASN A 16 -7.950 0.567 -9.169 1.00 0.00 O ATOM 198 ND2 ASN A 16 -5.874 1.318 -9.579 1.00 0.00 N ATOM 0 H ASN A 16 -5.056 0.085 -6.465 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.682 -1.043 -7.100 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.042 -0.792 -8.589 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.396 -1.708 -9.220 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.220 2.195 -9.967 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.870 1.142 -9.532 1.00 0.00 H new ATOM 205 N GLU A 17 -5.777 -2.774 -5.537 1.00 0.00 N ATOM 206 CA GLU A 17 -5.404 -4.097 -5.049 1.00 0.00 C ATOM 207 C GLU A 17 -6.489 -4.668 -4.140 1.00 0.00 C ATOM 208 O GLU A 17 -6.927 -5.805 -4.316 1.00 0.00 O ATOM 209 CB GLU A 17 -4.074 -4.030 -4.294 1.00 0.00 C ATOM 210 CG GLU A 17 -3.010 -3.214 -5.008 1.00 0.00 C ATOM 211 CD GLU A 17 -2.818 -3.641 -6.451 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.510 -4.829 -6.681 1.00 0.00 O ATOM 213 OE2 GLU A 17 -2.974 -2.788 -7.349 1.00 0.00 O ATOM 0 H GLU A 17 -5.645 -2.022 -4.861 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.292 -4.756 -5.910 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.247 -3.601 -3.307 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.701 -5.043 -4.141 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.285 -2.160 -4.978 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.064 -3.312 -4.475 1.00 0.00 H new ATOM 220 N CYS A 18 -6.917 -3.870 -3.167 1.00 0.00 N ATOM 221 CA CYS A 18 -7.949 -4.294 -2.229 1.00 0.00 C ATOM 222 C CYS A 18 -9.232 -3.494 -2.433 1.00 0.00 C ATOM 223 O CYS A 18 -10.323 -4.057 -2.510 1.00 0.00 O ATOM 224 CB CYS A 18 -7.457 -4.132 -0.789 1.00 0.00 C ATOM 225 SG CYS A 18 -6.939 -2.437 -0.368 1.00 0.00 S ATOM 0 H CYS A 18 -6.565 -2.926 -3.008 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.164 -5.346 -2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.251 -4.438 -0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.618 -4.808 -0.624 1.00 0.00 H new ATOM 0 HG CYS A 18 -6.123 -1.994 -1.278 1.00 0.00 H new ATOM 230 N GLY A 19 -9.092 -2.174 -2.521 1.00 0.00 N ATOM 231 CA GLY A 19 -10.247 -1.317 -2.716 1.00 0.00 C ATOM 232 C GLY A 19 -10.333 -0.216 -1.678 1.00 0.00 C ATOM 233 O GLY A 19 -11.413 0.086 -1.169 1.00 0.00 O ATOM 0 H GLY A 19 -8.200 -1.684 -2.461 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.202 -0.872 -3.710 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.154 -1.920 -2.677 1.00 0.00 H new ATOM 237 N LYS A 20 -9.192 0.386 -1.359 1.00 0.00 N ATOM 238 CA LYS A 20 -9.142 1.460 -0.374 1.00 0.00 C ATOM 239 C LYS A 20 -8.955 2.813 -1.054 1.00 0.00 C ATOM 240 O LYS A 20 -8.687 2.885 -2.253 1.00 0.00 O ATOM 241 CB LYS A 20 -8.004 1.215 0.620 1.00 0.00 C ATOM 242 CG LYS A 20 -8.341 0.191 1.689 1.00 0.00 C ATOM 243 CD LYS A 20 -7.355 0.245 2.844 1.00 0.00 C ATOM 244 CE LYS A 20 -7.566 -0.908 3.812 1.00 0.00 C ATOM 245 NZ LYS A 20 -7.191 -2.216 3.207 1.00 0.00 N ATOM 0 H LYS A 20 -8.289 0.148 -1.769 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.090 1.471 0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.122 0.881 0.074 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.744 2.158 1.101 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.349 0.371 2.062 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.336 -0.808 1.252 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.337 0.214 2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.465 1.191 3.374 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.973 -0.740 4.711 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.611 -0.937 4.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.983 -2.883 3.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.971 -2.082 2.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.356 -2.598 3.696 1.00 0.00 H new ATOM 259 N VAL A 21 -9.097 3.884 -0.279 1.00 0.00 N ATOM 260 CA VAL A 21 -8.941 5.234 -0.805 1.00 0.00 C ATOM 261 C VAL A 21 -8.176 6.120 0.171 1.00 0.00 C ATOM 262 O VAL A 21 -8.198 5.893 1.381 1.00 0.00 O ATOM 263 CB VAL A 21 -10.307 5.881 -1.105 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.131 7.131 -1.954 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.228 4.884 -1.793 1.00 0.00 C ATOM 0 H VAL A 21 -9.320 3.842 0.715 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.376 5.148 -1.733 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.766 6.174 -0.161 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.106 7.574 -2.156 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.510 7.849 -1.419 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.651 6.866 -2.896 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.188 5.357 -1.998 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.777 4.559 -2.730 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.380 4.021 -1.144 1.00 0.00 H new ATOM 275 N PHE A 22 -7.499 7.132 -0.362 1.00 0.00 N ATOM 276 CA PHE A 22 -6.725 8.053 0.462 1.00 0.00 C ATOM 277 C PHE A 22 -6.835 9.480 -0.067 1.00 0.00 C ATOM 278 O PHE A 22 -7.036 9.698 -1.262 1.00 0.00 O ATOM 279 CB PHE A 22 -5.257 7.624 0.503 1.00 0.00 C ATOM 280 CG PHE A 22 -5.067 6.161 0.784 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.279 5.217 -0.208 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.677 5.729 2.042 1.00 0.00 C ATOM 283 CE1 PHE A 22 -5.106 3.871 0.049 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.502 4.383 2.305 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.716 3.453 1.306 1.00 0.00 C ATOM 0 H PHE A 22 -7.471 7.335 -1.361 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.132 8.027 1.473 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.789 7.866 -0.451 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.739 8.203 1.268 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.583 5.537 -1.194 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.508 6.452 2.826 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.276 3.146 -0.733 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.199 4.059 3.290 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.579 2.401 1.508 1.00 0.00 H new ATOM 295 N THR A 23 -6.704 10.450 0.833 1.00 0.00 N ATOM 296 CA THR A 23 -6.790 11.856 0.459 1.00 0.00 C ATOM 297 C THR A 23 -5.457 12.365 -0.077 1.00 0.00 C ATOM 298 O THR A 23 -5.408 13.364 -0.794 1.00 0.00 O ATOM 299 CB THR A 23 -7.218 12.729 1.654 1.00 0.00 C ATOM 300 OG1 THR A 23 -7.193 14.112 1.283 1.00 0.00 O ATOM 301 CG2 THR A 23 -6.301 12.502 2.846 1.00 0.00 C ATOM 0 H THR A 23 -6.538 10.287 1.826 1.00 0.00 H new ATOM 0 HA THR A 23 -7.545 11.930 -0.324 1.00 0.00 H new ATOM 0 HB THR A 23 -8.232 12.447 1.937 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.468 14.661 2.047 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.623 13.129 3.677 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.344 11.454 3.144 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.278 12.760 2.572 1.00 0.00 H new ATOM 309 N GLN A 24 -4.379 11.672 0.276 1.00 0.00 N ATOM 310 CA GLN A 24 -3.045 12.055 -0.171 1.00 0.00 C ATOM 311 C GLN A 24 -2.369 10.908 -0.914 1.00 0.00 C ATOM 312 O GLN A 24 -2.466 9.751 -0.508 1.00 0.00 O ATOM 313 CB GLN A 24 -2.188 12.482 1.022 1.00 0.00 C ATOM 314 CG GLN A 24 -2.533 13.863 1.556 1.00 0.00 C ATOM 315 CD GLN A 24 -2.312 14.957 0.531 1.00 0.00 C ATOM 316 OE1 GLN A 24 -1.247 15.574 0.484 1.00 0.00 O ATOM 317 NE2 GLN A 24 -3.319 15.204 -0.298 1.00 0.00 N ATOM 0 H GLN A 24 -4.403 10.843 0.870 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.146 12.897 -0.856 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.306 11.752 1.823 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.138 12.467 0.729 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.575 13.875 1.875 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.927 14.069 2.438 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.184 14.668 -0.224 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.228 15.929 -1.009 1.00 0.00 H new ATOM 326 N ASN A 25 -1.684 11.237 -2.004 1.00 0.00 N ATOM 327 CA ASN A 25 -0.992 10.234 -2.804 1.00 0.00 C ATOM 328 C ASN A 25 0.025 9.472 -1.961 1.00 0.00 C ATOM 329 O ASN A 25 -0.042 8.249 -1.842 1.00 0.00 O ATOM 330 CB ASN A 25 -0.293 10.893 -3.995 1.00 0.00 C ATOM 331 CG ASN A 25 0.498 9.900 -4.824 1.00 0.00 C ATOM 332 OD1 ASN A 25 0.688 8.752 -4.423 1.00 0.00 O ATOM 333 ND2 ASN A 25 0.964 10.339 -5.987 1.00 0.00 N ATOM 0 H ASN A 25 -1.593 12.191 -2.354 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.734 9.526 -3.174 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.037 11.378 -4.627 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.376 11.674 -3.633 1.00 0.00 H new ATOM 0 HD21 ASN A 25 1.504 9.716 -6.588 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.782 11.299 -6.280 1.00 0.00 H new ATOM 340 N SER A 26 0.968 10.205 -1.376 1.00 0.00 N ATOM 341 CA SER A 26 2.002 9.599 -0.545 1.00 0.00 C ATOM 342 C SER A 26 1.439 8.429 0.256 1.00 0.00 C ATOM 343 O SER A 26 1.859 7.284 0.084 1.00 0.00 O ATOM 344 CB SER A 26 2.600 10.641 0.402 1.00 0.00 C ATOM 345 OG SER A 26 3.711 10.112 1.105 1.00 0.00 O ATOM 0 H SER A 26 1.037 11.219 -1.462 1.00 0.00 H new ATOM 0 HA SER A 26 2.787 9.222 -1.201 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.909 11.518 -0.166 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.841 10.971 1.111 1.00 0.00 H new ATOM 0 HG SER A 26 4.077 10.797 1.702 1.00 0.00 H new ATOM 351 N HIS A 27 0.485 8.726 1.133 1.00 0.00 N ATOM 352 CA HIS A 27 -0.137 7.700 1.962 1.00 0.00 C ATOM 353 C HIS A 27 -0.426 6.443 1.146 1.00 0.00 C ATOM 354 O HIS A 27 -0.030 5.340 1.524 1.00 0.00 O ATOM 355 CB HIS A 27 -1.431 8.229 2.581 1.00 0.00 C ATOM 356 CG HIS A 27 -1.217 9.351 3.549 1.00 0.00 C ATOM 357 ND1 HIS A 27 -0.810 10.611 3.164 1.00 0.00 N ATOM 358 CD2 HIS A 27 -1.357 9.398 4.895 1.00 0.00 C ATOM 359 CE1 HIS A 27 -0.708 11.384 4.230 1.00 0.00 C ATOM 360 NE2 HIS A 27 -1.034 10.672 5.293 1.00 0.00 N ATOM 0 H HIS A 27 0.126 9.668 1.288 1.00 0.00 H new ATOM 0 HA HIS A 27 0.559 7.442 2.760 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.093 8.569 1.784 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.940 7.412 3.092 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.665 8.585 5.536 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.409 12.422 4.232 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.044 11.013 6.254 1.00 0.00 H new ATOM 368 N LEU A 28 -1.119 6.618 0.026 1.00 0.00 N ATOM 369 CA LEU A 28 -1.463 5.498 -0.844 1.00 0.00 C ATOM 370 C LEU A 28 -0.216 4.713 -1.238 1.00 0.00 C ATOM 371 O LEU A 28 -0.157 3.496 -1.067 1.00 0.00 O ATOM 372 CB LEU A 28 -2.179 6.002 -2.098 1.00 0.00 C ATOM 373 CG LEU A 28 -2.299 5.003 -3.249 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.075 3.772 -2.809 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.966 5.654 -4.452 1.00 0.00 C ATOM 0 H LEU A 28 -1.454 7.524 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.130 4.834 -0.294 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.182 6.323 -1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.653 6.884 -2.463 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.296 4.690 -3.539 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.150 3.072 -3.642 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.557 3.293 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.075 4.067 -2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.043 4.929 -5.262 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.963 5.996 -4.174 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.370 6.505 -4.782 1.00 0.00 H new ATOM 387 N ALA A 29 0.780 5.418 -1.764 1.00 0.00 N ATOM 388 CA ALA A 29 2.027 4.788 -2.177 1.00 0.00 C ATOM 389 C ALA A 29 2.544 3.836 -1.104 1.00 0.00 C ATOM 390 O ALA A 29 2.982 2.726 -1.405 1.00 0.00 O ATOM 391 CB ALA A 29 3.074 5.846 -2.495 1.00 0.00 C ATOM 0 H ALA A 29 0.747 6.426 -1.914 1.00 0.00 H new ATOM 0 HA ALA A 29 1.829 4.206 -3.077 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.000 5.360 -2.802 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.714 6.484 -3.302 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.259 6.453 -1.609 1.00 0.00 H new ATOM 397 N ARG A 30 2.490 4.278 0.148 1.00 0.00 N ATOM 398 CA ARG A 30 2.955 3.465 1.266 1.00 0.00 C ATOM 399 C ARG A 30 2.058 2.247 1.462 1.00 0.00 C ATOM 400 O ARG A 30 2.528 1.109 1.449 1.00 0.00 O ATOM 401 CB ARG A 30 2.990 4.298 2.549 1.00 0.00 C ATOM 402 CG ARG A 30 4.185 5.233 2.635 1.00 0.00 C ATOM 403 CD ARG A 30 3.907 6.557 1.941 1.00 0.00 C ATOM 404 NE ARG A 30 5.049 7.465 2.016 1.00 0.00 N ATOM 405 CZ ARG A 30 6.090 7.407 1.193 1.00 0.00 C ATOM 406 NH1 ARG A 30 6.133 6.490 0.237 1.00 0.00 N ATOM 407 NH2 ARG A 30 7.090 8.269 1.326 1.00 0.00 N ATOM 0 H ARG A 30 2.129 5.194 0.414 1.00 0.00 H new ATOM 0 HA ARG A 30 3.963 3.119 1.037 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.074 4.885 2.616 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.002 3.627 3.408 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.432 5.414 3.681 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.054 4.758 2.180 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.658 6.373 0.896 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.037 7.030 2.397 1.00 0.00 H new ATOM 0 HE ARG A 30 5.047 8.183 2.740 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.365 5.827 0.132 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.934 6.448 -0.394 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.059 8.976 2.060 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.889 8.224 0.694 1.00 0.00 H new ATOM 421 N HIS A 31 0.764 2.494 1.643 1.00 0.00 N ATOM 422 CA HIS A 31 -0.199 1.416 1.842 1.00 0.00 C ATOM 423 C HIS A 31 0.096 0.245 0.910 1.00 0.00 C ATOM 424 O HIS A 31 0.162 -0.905 1.344 1.00 0.00 O ATOM 425 CB HIS A 31 -1.621 1.926 1.606 1.00 0.00 C ATOM 426 CG HIS A 31 -2.638 0.832 1.495 1.00 0.00 C ATOM 427 ND1 HIS A 31 -3.079 0.102 2.579 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.303 0.346 0.421 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.970 -0.787 2.175 1.00 0.00 C ATOM 430 NE2 HIS A 31 -4.124 -0.659 0.870 1.00 0.00 N ATOM 0 H HIS A 31 0.359 3.430 1.656 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.112 1.068 2.871 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.901 2.590 2.424 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.638 2.521 0.693 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.206 0.686 -0.600 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.484 -1.497 2.805 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.751 -1.216 0.290 1.00 0.00 H new ATOM 438 N ARG A 32 0.271 0.545 -0.373 1.00 0.00 N ATOM 439 CA ARG A 32 0.556 -0.483 -1.366 1.00 0.00 C ATOM 440 C ARG A 32 1.517 -1.528 -0.806 1.00 0.00 C ATOM 441 O ARG A 32 1.365 -2.723 -1.059 1.00 0.00 O ATOM 442 CB ARG A 32 1.150 0.147 -2.627 1.00 0.00 C ATOM 443 CG ARG A 32 0.174 1.033 -3.383 1.00 0.00 C ATOM 444 CD ARG A 32 0.789 1.573 -4.665 1.00 0.00 C ATOM 445 NE ARG A 32 0.855 0.555 -5.711 1.00 0.00 N ATOM 446 CZ ARG A 32 -0.154 0.276 -6.529 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.299 0.935 -6.424 1.00 0.00 N ATOM 448 NH2 ARG A 32 -0.017 -0.664 -7.456 1.00 0.00 N ATOM 0 H ARG A 32 0.220 1.492 -0.749 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.382 -0.976 -1.621 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.024 0.737 -2.351 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.497 -0.646 -3.290 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.725 0.465 -3.621 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.132 1.864 -2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.202 2.420 -5.020 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.792 1.945 -4.457 1.00 0.00 H new ATOM 0 HE ARG A 32 1.723 0.030 -5.819 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.408 1.659 -5.714 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.072 0.718 -7.054 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.863 -1.172 -7.541 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.792 -0.878 -8.084 1.00 0.00 H new ATOM 462 N ARG A 33 2.505 -1.069 -0.045 1.00 0.00 N ATOM 463 CA ARG A 33 3.490 -1.964 0.549 1.00 0.00 C ATOM 464 C ARG A 33 2.815 -3.185 1.165 1.00 0.00 C ATOM 465 O ARG A 33 3.269 -4.315 0.986 1.00 0.00 O ATOM 466 CB ARG A 33 4.303 -1.226 1.615 1.00 0.00 C ATOM 467 CG ARG A 33 5.343 -0.278 1.040 1.00 0.00 C ATOM 468 CD ARG A 33 6.479 -1.037 0.371 1.00 0.00 C ATOM 469 NE ARG A 33 7.253 -1.821 1.329 1.00 0.00 N ATOM 470 CZ ARG A 33 7.964 -2.893 0.998 1.00 0.00 C ATOM 471 NH1 ARG A 33 8.000 -3.305 -0.262 1.00 0.00 N ATOM 472 NH2 ARG A 33 8.642 -3.554 1.927 1.00 0.00 N ATOM 0 H ARG A 33 2.644 -0.083 0.175 1.00 0.00 H new ATOM 0 HA ARG A 33 4.160 -2.301 -0.242 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.623 -0.662 2.253 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.802 -1.958 2.250 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.871 0.386 0.316 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.743 0.351 1.835 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.072 -1.699 -0.394 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.137 -0.331 -0.136 1.00 0.00 H new ATOM 0 HE ARG A 33 7.247 -1.529 2.306 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.481 -2.798 -0.979 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.547 -4.128 -0.514 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.618 -3.239 2.897 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.188 -4.377 1.671 1.00 0.00 H new ATOM 486 N VAL A 34 1.727 -2.950 1.892 1.00 0.00 N ATOM 487 CA VAL A 34 0.988 -4.030 2.534 1.00 0.00 C ATOM 488 C VAL A 34 0.832 -5.222 1.596 1.00 0.00 C ATOM 489 O VAL A 34 0.838 -6.374 2.032 1.00 0.00 O ATOM 490 CB VAL A 34 -0.408 -3.563 2.988 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.290 -2.421 3.986 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.248 -3.150 1.789 1.00 0.00 C ATOM 0 H VAL A 34 1.338 -2.021 2.051 1.00 0.00 H new ATOM 0 HA VAL A 34 1.564 -4.332 3.409 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.908 -4.396 3.482 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.286 -2.104 4.296 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.272 -2.756 4.858 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.229 -1.583 3.520 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.231 -2.823 2.129 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.755 -2.332 1.264 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.361 -3.999 1.114 1.00 0.00 H new ATOM 502 N HIS A 35 0.693 -4.939 0.305 1.00 0.00 N ATOM 503 CA HIS A 35 0.537 -5.988 -0.696 1.00 0.00 C ATOM 504 C HIS A 35 1.894 -6.436 -1.230 1.00 0.00 C ATOM 505 O HIS A 35 2.218 -6.214 -2.398 1.00 0.00 O ATOM 506 CB HIS A 35 -0.341 -5.497 -1.847 1.00 0.00 C ATOM 507 CG HIS A 35 -1.713 -5.078 -1.418 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.669 -5.968 -0.978 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.287 -3.853 -1.360 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.773 -5.310 -0.670 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.567 -4.025 -0.893 1.00 0.00 N ATOM 0 H HIS A 35 0.685 -3.992 -0.073 1.00 0.00 H new ATOM 0 HA HIS A 35 0.055 -6.842 -0.220 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.151 -4.655 -2.335 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.428 -6.290 -2.590 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.824 -2.915 -1.631 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.688 -5.749 -0.299 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.248 -3.281 -0.743 1.00 0.00 H new