USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 -12:sc= -1.88 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.577 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.7 K(o=-4.2,f=-6.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.202 K(o=-4.2,f=-8!) 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= -0.462 K(o=-0.46,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0154) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00258 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0059) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.174 -5.310 -2.205 1.00 0.00 N ATOM 146 CA TYR A 13 -10.408 -4.225 -1.603 1.00 0.00 C ATOM 147 C TYR A 13 -9.803 -3.325 -2.676 1.00 0.00 C ATOM 148 O TYR A 13 -9.028 -3.777 -3.519 1.00 0.00 O ATOM 149 CB TYR A 13 -9.300 -4.789 -0.711 1.00 0.00 C ATOM 150 CG TYR A 13 -9.778 -5.861 0.242 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.277 -5.530 1.496 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.730 -7.204 -0.110 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.714 -6.506 2.372 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.166 -8.186 0.758 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.657 -7.832 1.998 1.00 0.00 C ATOM 156 OH TYR A 13 -11.091 -8.808 2.866 1.00 0.00 O ATOM 0 HA TYR A 13 -11.088 -3.628 -0.994 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.511 -5.200 -1.341 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.857 -3.975 -0.137 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.324 -4.492 1.791 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.345 -7.485 -1.079 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.098 -6.232 3.344 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.123 -9.225 0.468 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.984 -9.688 2.449 1.00 0.00 H new ATOM 166 N LYS A 14 -10.162 -2.046 -2.637 1.00 0.00 N ATOM 167 CA LYS A 14 -9.655 -1.078 -3.603 1.00 0.00 C ATOM 168 C LYS A 14 -8.907 0.050 -2.901 1.00 0.00 C ATOM 169 O LYS A 14 -9.196 0.379 -1.750 1.00 0.00 O ATOM 170 CB LYS A 14 -10.806 -0.504 -4.432 1.00 0.00 C ATOM 171 CG LYS A 14 -10.346 0.315 -5.625 1.00 0.00 C ATOM 172 CD LYS A 14 -11.341 1.412 -5.966 1.00 0.00 C ATOM 173 CE LYS A 14 -11.117 2.653 -5.116 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.346 3.487 -5.016 1.00 0.00 N ATOM 0 H LYS A 14 -10.803 -1.655 -1.946 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.960 -1.593 -4.266 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.433 -1.323 -4.784 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.428 0.121 -3.791 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.374 0.758 -5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.214 -0.339 -6.487 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.251 1.671 -7.021 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.356 1.044 -5.814 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.798 2.356 -4.117 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.310 3.246 -5.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.151 4.323 -4.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.637 3.792 -5.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.110 2.929 -4.583 1.00 0.00 H new ATOM 188 N CYS A 15 -7.945 0.642 -3.601 1.00 0.00 N ATOM 189 CA CYS A 15 -7.156 1.734 -3.046 1.00 0.00 C ATOM 190 C CYS A 15 -7.807 3.082 -3.344 1.00 0.00 C ATOM 191 O CYS A 15 -7.758 3.571 -4.471 1.00 0.00 O ATOM 192 CB CYS A 15 -5.736 1.706 -3.615 1.00 0.00 C ATOM 193 SG CYS A 15 -4.519 2.632 -2.624 1.00 0.00 S ATOM 0 H CYS A 15 -7.693 0.383 -4.555 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.110 1.602 -1.965 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.409 0.669 -3.696 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.753 2.115 -4.625 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.140 3.368 -1.751 1.00 0.00 H new ATOM 198 N ASN A 16 -8.417 3.676 -2.323 1.00 0.00 N ATOM 199 CA ASN A 16 -9.079 4.967 -2.475 1.00 0.00 C ATOM 200 C ASN A 16 -8.081 6.045 -2.889 1.00 0.00 C ATOM 201 O ASN A 16 -8.466 7.164 -3.226 1.00 0.00 O ATOM 202 CB ASN A 16 -9.766 5.368 -1.168 1.00 0.00 C ATOM 203 CG ASN A 16 -10.421 4.189 -0.474 1.00 0.00 C ATOM 204 OD1 ASN A 16 -10.788 3.204 -1.113 1.00 0.00 O ATOM 205 ND2 ASN A 16 -10.569 4.286 0.842 1.00 0.00 N ATOM 0 H ASN A 16 -8.467 3.284 -1.382 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.830 4.872 -3.259 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.033 5.819 -0.499 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.519 6.129 -1.375 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.002 3.524 1.364 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.250 5.122 1.331 1.00 0.00 H new ATOM 212 N GLU A 17 -6.798 5.698 -2.861 1.00 0.00 N ATOM 213 CA GLU A 17 -5.746 6.636 -3.234 1.00 0.00 C ATOM 214 C GLU A 17 -5.561 6.673 -4.748 1.00 0.00 C ATOM 215 O GLU A 17 -5.579 7.740 -5.362 1.00 0.00 O ATOM 216 CB GLU A 17 -4.428 6.253 -2.557 1.00 0.00 C ATOM 217 CG GLU A 17 -4.443 6.433 -1.049 1.00 0.00 C ATOM 218 CD GLU A 17 -3.499 5.483 -0.338 1.00 0.00 C ATOM 219 OE1 GLU A 17 -3.726 4.257 -0.409 1.00 0.00 O ATOM 220 OE2 GLU A 17 -2.533 5.966 0.289 1.00 0.00 O ATOM 0 H GLU A 17 -6.463 4.775 -2.584 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.044 7.629 -2.898 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.200 5.212 -2.788 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.624 6.857 -2.978 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.169 7.460 -0.807 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.456 6.277 -0.678 1.00 0.00 H new ATOM 227 N CYS A 18 -5.382 5.499 -5.345 1.00 0.00 N ATOM 228 CA CYS A 18 -5.193 5.395 -6.787 1.00 0.00 C ATOM 229 C CYS A 18 -6.376 4.687 -7.442 1.00 0.00 C ATOM 230 O CYS A 18 -6.922 5.160 -8.438 1.00 0.00 O ATOM 231 CB CYS A 18 -3.898 4.642 -7.100 1.00 0.00 C ATOM 232 SG CYS A 18 -3.745 3.040 -6.247 1.00 0.00 S ATOM 0 H CYS A 18 -5.364 4.606 -4.852 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.126 6.405 -7.193 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.838 4.476 -8.176 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.050 5.270 -6.826 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.094 3.176 -5.002 1.00 0.00 H new ATOM 237 N GLY A 19 -6.767 3.551 -6.873 1.00 0.00 N ATOM 238 CA GLY A 19 -7.882 2.796 -7.414 1.00 0.00 C ATOM 239 C GLY A 19 -7.539 1.338 -7.643 1.00 0.00 C ATOM 240 O GLY A 19 -8.374 0.561 -8.108 1.00 0.00 O ATOM 0 H GLY A 19 -6.332 3.140 -6.047 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.728 2.864 -6.730 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.197 3.244 -8.356 1.00 0.00 H new ATOM 244 N LYS A 20 -6.306 0.964 -7.319 1.00 0.00 N ATOM 245 CA LYS A 20 -5.852 -0.411 -7.492 1.00 0.00 C ATOM 246 C LYS A 20 -6.638 -1.360 -6.595 1.00 0.00 C ATOM 247 O LYS A 20 -6.952 -1.032 -5.450 1.00 0.00 O ATOM 248 CB LYS A 20 -4.357 -0.519 -7.183 1.00 0.00 C ATOM 249 CG LYS A 20 -3.661 -1.643 -7.931 1.00 0.00 C ATOM 250 CD LYS A 20 -2.150 -1.487 -7.890 1.00 0.00 C ATOM 251 CE LYS A 20 -1.464 -2.463 -8.833 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.579 -2.035 -10.254 1.00 0.00 N ATOM 0 H LYS A 20 -5.602 1.595 -6.935 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.023 -0.696 -8.530 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.874 0.426 -7.432 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.226 -0.671 -6.112 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.941 -2.601 -7.493 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.999 -1.656 -8.967 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.881 -0.466 -8.162 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.794 -1.650 -6.873 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.411 -2.549 -8.564 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.905 -3.453 -8.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.014 -2.669 -10.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.575 -2.075 -10.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.228 -1.061 -10.353 1.00 0.00 H new ATOM 266 N VAL A 21 -6.953 -2.540 -7.120 1.00 0.00 N ATOM 267 CA VAL A 21 -7.701 -3.539 -6.365 1.00 0.00 C ATOM 268 C VAL A 21 -6.831 -4.749 -6.044 1.00 0.00 C ATOM 269 O VAL A 21 -6.026 -5.184 -6.867 1.00 0.00 O ATOM 270 CB VAL A 21 -8.949 -4.007 -7.136 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.779 -4.955 -6.284 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.779 -2.812 -7.581 1.00 0.00 C ATOM 0 H VAL A 21 -6.702 -2.828 -8.066 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.015 -3.064 -5.436 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.624 -4.547 -8.026 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.657 -5.275 -6.846 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.180 -5.826 -6.020 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.096 -4.444 -5.375 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.657 -3.161 -8.124 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.096 -2.243 -6.707 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.180 -2.175 -8.231 1.00 0.00 H new ATOM 282 N PHE A 22 -7.000 -5.290 -4.842 1.00 0.00 N ATOM 283 CA PHE A 22 -6.230 -6.451 -4.411 1.00 0.00 C ATOM 284 C PHE A 22 -7.129 -7.476 -3.727 1.00 0.00 C ATOM 285 O PHE A 22 -7.649 -7.235 -2.637 1.00 0.00 O ATOM 286 CB PHE A 22 -5.110 -6.023 -3.460 1.00 0.00 C ATOM 287 CG PHE A 22 -4.422 -4.755 -3.877 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.067 -3.533 -3.771 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.129 -4.784 -4.374 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.436 -2.365 -4.155 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.492 -3.619 -4.759 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.146 -2.408 -4.648 1.00 0.00 C ATOM 0 H PHE A 22 -7.663 -4.943 -4.149 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.790 -6.912 -5.295 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.524 -5.891 -2.460 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.373 -6.823 -3.396 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.074 -3.493 -3.384 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.612 -5.728 -4.462 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.951 -1.419 -4.070 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.484 -3.656 -5.146 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.650 -1.496 -4.946 1.00 0.00 H new ATOM 302 N THR A 23 -7.310 -8.623 -4.376 1.00 0.00 N ATOM 303 CA THR A 23 -8.147 -9.685 -3.833 1.00 0.00 C ATOM 304 C THR A 23 -8.014 -9.768 -2.316 1.00 0.00 C ATOM 305 O THR A 23 -9.008 -9.910 -1.605 1.00 0.00 O ATOM 306 CB THR A 23 -7.787 -11.052 -4.444 1.00 0.00 C ATOM 307 OG1 THR A 23 -7.765 -10.959 -5.873 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.786 -12.116 -4.015 1.00 0.00 C ATOM 0 H THR A 23 -6.887 -8.839 -5.279 1.00 0.00 H new ATOM 0 HA THR A 23 -9.177 -9.440 -4.092 1.00 0.00 H new ATOM 0 HB THR A 23 -6.799 -11.338 -4.084 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.534 -11.832 -6.254 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.511 -13.073 -4.459 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.779 -12.204 -2.929 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.784 -11.834 -4.350 1.00 0.00 H new ATOM 316 N GLN A 24 -6.781 -9.679 -1.829 1.00 0.00 N ATOM 317 CA GLN A 24 -6.520 -9.745 -0.396 1.00 0.00 C ATOM 318 C GLN A 24 -6.193 -8.364 0.162 1.00 0.00 C ATOM 319 O GLN A 24 -5.340 -7.655 -0.369 1.00 0.00 O ATOM 320 CB GLN A 24 -5.367 -10.709 -0.110 1.00 0.00 C ATOM 321 CG GLN A 24 -5.784 -12.171 -0.100 1.00 0.00 C ATOM 322 CD GLN A 24 -4.785 -13.058 0.617 1.00 0.00 C ATOM 323 OE1 GLN A 24 -3.574 -12.866 0.504 1.00 0.00 O ATOM 324 NE2 GLN A 24 -5.289 -14.036 1.361 1.00 0.00 N ATOM 0 H GLN A 24 -5.947 -9.561 -2.405 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.421 -10.111 0.095 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.590 -10.567 -0.862 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.926 -10.459 0.855 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.758 -12.264 0.381 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.901 -12.518 -1.126 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.300 -14.158 1.426 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.666 -14.665 1.867 1.00 0.00 H new ATOM 333 N ASN A 25 -6.880 -7.988 1.236 1.00 0.00 N ATOM 334 CA ASN A 25 -6.663 -6.690 1.866 1.00 0.00 C ATOM 335 C ASN A 25 -5.182 -6.466 2.156 1.00 0.00 C ATOM 336 O ASN A 25 -4.643 -5.392 1.892 1.00 0.00 O ATOM 337 CB ASN A 25 -7.470 -6.588 3.162 1.00 0.00 C ATOM 338 CG ASN A 25 -6.813 -5.677 4.181 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.087 -6.136 5.063 1.00 0.00 O ATOM 340 ND2 ASN A 25 -7.066 -4.379 4.064 1.00 0.00 N ATOM 0 H ASN A 25 -7.591 -8.563 1.688 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.000 -5.918 1.175 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.469 -6.216 2.936 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.590 -7.583 3.592 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.652 -3.718 4.721 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.674 -4.043 3.317 1.00 0.00 H new ATOM 347 N SER A 26 -4.531 -7.489 2.701 1.00 0.00 N ATOM 348 CA SER A 26 -3.113 -7.403 3.031 1.00 0.00 C ATOM 349 C SER A 26 -2.322 -6.798 1.875 1.00 0.00 C ATOM 350 O SER A 26 -1.474 -5.927 2.077 1.00 0.00 O ATOM 351 CB SER A 26 -2.562 -8.790 3.369 1.00 0.00 C ATOM 352 OG SER A 26 -3.109 -9.273 4.584 1.00 0.00 O ATOM 0 H SER A 26 -4.962 -8.386 2.923 1.00 0.00 H new ATOM 0 HA SER A 26 -3.006 -6.755 3.901 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.794 -9.484 2.561 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.476 -8.744 3.448 1.00 0.00 H new ATOM 0 HG SER A 26 -2.743 -10.161 4.777 1.00 0.00 H new ATOM 358 N HIS A 27 -2.606 -7.264 0.663 1.00 0.00 N ATOM 359 CA HIS A 27 -1.922 -6.768 -0.526 1.00 0.00 C ATOM 360 C HIS A 27 -2.153 -5.270 -0.701 1.00 0.00 C ATOM 361 O HIS A 27 -1.262 -4.541 -1.138 1.00 0.00 O ATOM 362 CB HIS A 27 -2.405 -7.519 -1.767 1.00 0.00 C ATOM 363 CG HIS A 27 -1.650 -8.785 -2.033 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.325 -9.215 -3.302 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.155 -9.715 -1.184 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.663 -10.355 -3.222 1.00 0.00 C ATOM 367 NE2 HIS A 27 -0.546 -10.681 -1.948 1.00 0.00 N ATOM 0 H HIS A 27 -3.305 -7.984 0.478 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.853 -6.940 -0.399 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.463 -7.754 -1.650 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.318 -6.865 -2.634 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.225 -9.701 -0.106 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.282 -10.924 -4.057 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.080 -11.514 -1.589 1.00 0.00 H new ATOM 375 N LEU A 28 -3.354 -4.818 -0.358 1.00 0.00 N ATOM 376 CA LEU A 28 -3.703 -3.406 -0.478 1.00 0.00 C ATOM 377 C LEU A 28 -3.028 -2.584 0.616 1.00 0.00 C ATOM 378 O LEU A 28 -2.287 -1.644 0.331 1.00 0.00 O ATOM 379 CB LEU A 28 -5.220 -3.228 -0.403 1.00 0.00 C ATOM 380 CG LEU A 28 -5.717 -1.799 -0.179 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.287 -0.898 -1.326 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.231 -1.779 -0.023 1.00 0.00 C ATOM 0 H LEU A 28 -4.103 -5.408 0.005 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.349 -3.050 -1.445 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.656 -3.602 -1.329 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.600 -3.854 0.404 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.271 -1.420 0.741 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.650 0.115 -1.149 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.199 -0.887 -1.392 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.704 -1.274 -2.260 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.567 -0.754 0.136 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.695 -2.177 -0.925 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.517 -2.391 0.833 1.00 0.00 H new ATOM 394 N ALA A 29 -3.288 -2.947 1.867 1.00 0.00 N ATOM 395 CA ALA A 29 -2.703 -2.246 3.003 1.00 0.00 C ATOM 396 C ALA A 29 -1.218 -1.981 2.779 1.00 0.00 C ATOM 397 O ALA A 29 -0.744 -0.859 2.957 1.00 0.00 O ATOM 398 CB ALA A 29 -2.911 -3.045 4.281 1.00 0.00 C ATOM 0 H ALA A 29 -3.900 -3.723 2.120 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.206 -1.284 3.103 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.469 -2.509 5.121 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.978 -3.178 4.457 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.435 -4.020 4.182 1.00 0.00 H new ATOM 404 N ARG A 30 -0.489 -3.021 2.388 1.00 0.00 N ATOM 405 CA ARG A 30 0.943 -2.901 2.141 1.00 0.00 C ATOM 406 C ARG A 30 1.213 -2.021 0.924 1.00 0.00 C ATOM 407 O ARG A 30 2.196 -1.280 0.887 1.00 0.00 O ATOM 408 CB ARG A 30 1.564 -4.283 1.932 1.00 0.00 C ATOM 409 CG ARG A 30 1.148 -4.947 0.630 1.00 0.00 C ATOM 410 CD ARG A 30 1.915 -6.239 0.393 1.00 0.00 C ATOM 411 NE ARG A 30 1.963 -6.595 -1.022 1.00 0.00 N ATOM 412 CZ ARG A 30 2.883 -7.397 -1.547 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.826 -7.924 -0.778 1.00 0.00 N ATOM 414 NH2 ARG A 30 2.860 -7.675 -2.845 1.00 0.00 N ATOM 0 H ARG A 30 -0.866 -3.956 2.235 1.00 0.00 H new ATOM 0 HA ARG A 30 1.399 -2.434 3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.650 -4.191 1.952 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.283 -4.928 2.765 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.079 -5.157 0.653 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.321 -4.262 -0.200 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.930 -6.133 0.775 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.446 -7.047 0.954 1.00 0.00 H new ATOM 0 HE ARG A 30 1.252 -6.207 -1.641 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.847 -7.714 0.220 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.531 -8.539 -1.184 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.136 -7.273 -3.440 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.567 -8.291 -3.247 1.00 0.00 H new ATOM 428 N HIS A 31 0.335 -2.108 -0.069 1.00 0.00 N ATOM 429 CA HIS A 31 0.478 -1.320 -1.288 1.00 0.00 C ATOM 430 C HIS A 31 0.353 0.171 -0.989 1.00 0.00 C ATOM 431 O HIS A 31 1.210 0.966 -1.376 1.00 0.00 O ATOM 432 CB HIS A 31 -0.575 -1.735 -2.316 1.00 0.00 C ATOM 433 CG HIS A 31 -0.992 -0.623 -3.229 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.335 -0.330 -4.406 1.00 0.00 N ATOM 435 CD2 HIS A 31 -2.006 0.267 -3.134 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.927 0.695 -4.994 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.944 1.076 -4.242 1.00 0.00 N ATOM 0 H HIS A 31 -0.484 -2.716 -0.054 1.00 0.00 H new ATOM 0 HA HIS A 31 1.470 -1.509 -1.698 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.183 -2.557 -2.914 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.453 -2.113 -1.792 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.730 0.330 -2.335 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.630 1.145 -5.930 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.580 1.846 -4.450 1.00 0.00 H new ATOM 445 N ARG A 32 -0.720 0.543 -0.298 1.00 0.00 N ATOM 446 CA ARG A 32 -0.957 1.939 0.051 1.00 0.00 C ATOM 447 C ARG A 32 0.353 2.647 0.383 1.00 0.00 C ATOM 448 O ARG A 32 0.484 3.855 0.191 1.00 0.00 O ATOM 449 CB ARG A 32 -1.916 2.033 1.240 1.00 0.00 C ATOM 450 CG ARG A 32 -3.264 1.378 0.989 1.00 0.00 C ATOM 451 CD ARG A 32 -4.047 1.201 2.280 1.00 0.00 C ATOM 452 NE ARG A 32 -4.859 2.373 2.593 1.00 0.00 N ATOM 453 CZ ARG A 32 -5.289 2.664 3.816 1.00 0.00 C ATOM 454 NH1 ARG A 32 -4.986 1.872 4.835 1.00 0.00 N ATOM 455 NH2 ARG A 32 -6.024 3.749 4.021 1.00 0.00 N ATOM 0 H ARG A 32 -1.438 -0.102 0.031 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.407 2.432 -0.811 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.451 1.566 2.109 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.072 3.083 1.488 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.841 1.986 0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.115 0.407 0.516 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.691 0.326 2.196 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.355 1.010 3.100 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.110 3.003 1.831 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.421 1.037 4.681 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.318 2.098 5.773 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.259 4.361 3.239 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.354 3.972 4.960 1.00 0.00 H new ATOM 469 N GLY A 33 1.321 1.885 0.884 1.00 0.00 N ATOM 470 CA GLY A 33 2.608 2.457 1.236 1.00 0.00 C ATOM 471 C GLY A 33 3.225 3.242 0.095 1.00 0.00 C ATOM 472 O GLY A 33 3.710 4.356 0.291 1.00 0.00 O ATOM 0 H GLY A 33 1.237 0.882 1.052 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.488 3.111 2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.288 1.659 1.533 1.00 0.00 H new ATOM 476 N ILE A 34 3.208 2.660 -1.099 1.00 0.00 N ATOM 477 CA ILE A 34 3.770 3.312 -2.275 1.00 0.00 C ATOM 478 C ILE A 34 3.316 4.765 -2.367 1.00 0.00 C ATOM 479 O ILE A 34 3.952 5.585 -3.030 1.00 0.00 O ATOM 480 CB ILE A 34 3.373 2.579 -3.569 1.00 0.00 C ATOM 481 CG1 ILE A 34 1.871 2.727 -3.825 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.759 1.110 -3.486 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.505 2.722 -5.293 1.00 0.00 C ATOM 0 H ILE A 34 2.811 1.738 -1.278 1.00 0.00 H new ATOM 0 HA ILE A 34 4.854 3.278 -2.167 1.00 0.00 H new ATOM 0 HB ILE A 34 3.911 3.029 -4.403 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.344 1.915 -3.325 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.524 3.657 -3.375 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.472 0.606 -4.409 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.837 1.024 -3.346 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.246 0.646 -2.644 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.426 2.831 -5.399 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.004 3.551 -5.795 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.821 1.781 -5.744 1.00 0.00 H new ATOM 495 N HIS A 35 2.213 5.079 -1.694 1.00 0.00 N ATOM 496 CA HIS A 35 1.675 6.434 -1.698 1.00 0.00 C ATOM 497 C HIS A 35 2.312 7.275 -0.596 1.00 0.00 C ATOM 498 O HIS A 35 3.027 8.239 -0.870 1.00 0.00 O ATOM 499 CB HIS A 35 0.157 6.403 -1.519 1.00 0.00 C ATOM 500 CG HIS A 35 -0.570 5.778 -2.670 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.440 6.217 -3.970 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.436 4.739 -2.710 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.196 5.477 -4.760 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.811 4.572 -4.021 1.00 0.00 N ATOM 0 H HIS A 35 1.675 4.413 -1.139 1.00 0.00 H new ATOM 0 HA HIS A 35 1.911 6.889 -2.660 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.082 5.854 -0.608 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.205 7.422 -1.381 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.770 4.151 -1.868 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.295 5.592 -5.829 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.459 3.864 -4.367 1.00 0.00 H new