USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 165 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 30 GLN : amide:sc= -0.679 K(o=-0.68,f=-4.2!) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 15 CYS SG : rot -160:sc= -2.28 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.769 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.528 K(o=-2,f=-5!) 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) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0715 K(o=-0.071,f=-5.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.078) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.41 X(o=-1.4,f=-1) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.171 -5.568 -0.188 1.00 0.00 N ATOM 149 CA TYR A 13 -10.048 -4.847 -0.776 1.00 0.00 C ATOM 150 C TYR A 13 -8.719 -5.442 -0.320 1.00 0.00 C ATOM 151 O TYR A 13 -8.201 -5.095 0.742 1.00 0.00 O ATOM 152 CB TYR A 13 -10.112 -3.366 -0.400 1.00 0.00 C ATOM 153 CG TYR A 13 -11.514 -2.801 -0.402 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.373 -3.025 -1.471 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.980 -2.043 0.665 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.655 -2.510 -1.477 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.261 -1.525 0.668 1.00 0.00 C ATOM 158 CZ TYR A 13 -14.094 -1.761 -0.406 1.00 0.00 C ATOM 159 OH TYR A 13 -15.371 -1.247 -0.408 1.00 0.00 O ATOM 0 HA TYR A 13 -10.116 -4.943 -1.860 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.677 -3.232 0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.499 -2.796 -1.098 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.033 -3.612 -2.311 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.330 -1.855 1.507 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.310 -2.693 -2.316 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.608 -0.939 1.506 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.523 -0.745 0.420 1.00 0.00 H new ATOM 169 N LYS A 14 -8.172 -6.342 -1.130 1.00 0.00 N ATOM 170 CA LYS A 14 -6.903 -6.986 -0.814 1.00 0.00 C ATOM 171 C LYS A 14 -5.728 -6.113 -1.244 1.00 0.00 C ATOM 172 O LYS A 14 -5.759 -5.491 -2.306 1.00 0.00 O ATOM 173 CB LYS A 14 -6.815 -8.351 -1.499 1.00 0.00 C ATOM 174 CG LYS A 14 -5.598 -9.161 -1.087 1.00 0.00 C ATOM 175 CD LYS A 14 -5.391 -10.359 -1.999 1.00 0.00 C ATOM 176 CE LYS A 14 -4.576 -9.989 -3.229 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.551 -11.091 -4.230 1.00 0.00 N ATOM 0 H LYS A 14 -8.589 -6.642 -2.011 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.854 -7.125 0.266 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.715 -8.922 -1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.796 -8.206 -2.579 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.712 -8.526 -1.112 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.718 -9.502 -0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.883 -11.152 -1.450 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.359 -10.754 -2.308 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.995 -9.093 -3.686 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.556 -9.747 -2.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.986 -10.800 -5.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.128 -11.939 -3.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.522 -11.305 -4.535 1.00 0.00 H new ATOM 191 N CYS A 15 -4.691 -6.073 -0.413 1.00 0.00 N ATOM 192 CA CYS A 15 -3.505 -5.278 -0.707 1.00 0.00 C ATOM 193 C CYS A 15 -2.621 -5.980 -1.734 1.00 0.00 C ATOM 194 O CYS A 15 -1.832 -6.859 -1.391 1.00 0.00 O ATOM 195 CB CYS A 15 -2.710 -5.017 0.573 1.00 0.00 C ATOM 196 SG CYS A 15 -1.451 -3.710 0.414 1.00 0.00 S ATOM 0 H CYS A 15 -4.649 -6.582 0.470 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.831 -4.325 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.403 -4.744 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.221 -5.942 0.879 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.570 -3.839 1.361 1.00 0.00 H new ATOM 201 N ASN A 16 -2.759 -5.583 -2.995 1.00 0.00 N ATOM 202 CA ASN A 16 -1.973 -6.174 -4.072 1.00 0.00 C ATOM 203 C ASN A 16 -0.484 -6.133 -3.745 1.00 0.00 C ATOM 204 O ASN A 16 0.317 -6.834 -4.363 1.00 0.00 O ATOM 205 CB ASN A 16 -2.238 -5.438 -5.387 1.00 0.00 C ATOM 206 CG ASN A 16 -3.457 -5.972 -6.114 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.576 -5.507 -5.897 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.245 -6.954 -6.982 1.00 0.00 N ATOM 0 H ASN A 16 -3.407 -4.855 -3.296 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.275 -7.216 -4.179 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.376 -4.376 -5.184 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.365 -5.528 -6.033 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.027 -7.354 -7.501 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.300 -7.309 -7.130 1.00 0.00 H new ATOM 215 N GLU A 17 -0.120 -5.307 -2.768 1.00 0.00 N ATOM 216 CA GLU A 17 1.273 -5.176 -2.359 1.00 0.00 C ATOM 217 C GLU A 17 1.724 -6.397 -1.563 1.00 0.00 C ATOM 218 O GLU A 17 2.673 -7.084 -1.944 1.00 0.00 O ATOM 219 CB GLU A 17 1.464 -3.909 -1.522 1.00 0.00 C ATOM 220 CG GLU A 17 0.974 -2.646 -2.209 1.00 0.00 C ATOM 221 CD GLU A 17 1.997 -2.069 -3.168 1.00 0.00 C ATOM 222 OE1 GLU A 17 2.218 -2.679 -4.235 1.00 0.00 O ATOM 223 OE2 GLU A 17 2.577 -1.009 -2.852 1.00 0.00 O ATOM 0 H GLU A 17 -0.770 -4.719 -2.246 1.00 0.00 H new ATOM 0 HA GLU A 17 1.884 -5.105 -3.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.936 -4.026 -0.576 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.522 -3.796 -1.285 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.055 -2.866 -2.753 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.727 -1.899 -1.455 1.00 0.00 H new ATOM 230 N CYS A 18 1.038 -6.662 -0.457 1.00 0.00 N ATOM 231 CA CYS A 18 1.367 -7.799 0.394 1.00 0.00 C ATOM 232 C CYS A 18 0.293 -8.878 0.299 1.00 0.00 C ATOM 233 O CYS A 18 0.597 -10.069 0.237 1.00 0.00 O ATOM 234 CB CYS A 18 1.524 -7.347 1.847 1.00 0.00 C ATOM 235 SG CYS A 18 0.094 -6.425 2.498 1.00 0.00 S ATOM 0 H CYS A 18 0.250 -6.104 -0.129 1.00 0.00 H new ATOM 0 HA CYS A 18 2.311 -8.219 0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.693 -8.223 2.473 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.413 -6.722 1.928 1.00 0.00 H new ATOM 0 HG CYS A 18 0.321 -6.088 3.733 1.00 0.00 H new ATOM 240 N GLY A 19 -0.967 -8.452 0.289 1.00 0.00 N ATOM 241 CA GLY A 19 -2.067 -9.394 0.201 1.00 0.00 C ATOM 242 C GLY A 19 -3.035 -9.265 1.361 1.00 0.00 C ATOM 243 O GLY A 19 -3.989 -10.035 1.473 1.00 0.00 O ATOM 0 H GLY A 19 -1.245 -7.472 0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.603 -9.236 -0.735 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.671 -10.409 0.174 1.00 0.00 H new ATOM 247 N LYS A 20 -2.788 -8.290 2.230 1.00 0.00 N ATOM 248 CA LYS A 20 -3.643 -8.062 3.388 1.00 0.00 C ATOM 249 C LYS A 20 -5.068 -7.733 2.956 1.00 0.00 C ATOM 250 O LYS A 20 -5.389 -7.761 1.768 1.00 0.00 O ATOM 251 CB LYS A 20 -3.083 -6.925 4.245 1.00 0.00 C ATOM 252 CG LYS A 20 -2.052 -7.381 5.263 1.00 0.00 C ATOM 253 CD LYS A 20 -2.700 -7.756 6.585 1.00 0.00 C ATOM 254 CE LYS A 20 -1.910 -8.838 7.306 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.106 -8.778 8.781 1.00 0.00 N ATOM 0 H LYS A 20 -2.002 -7.645 2.153 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.664 -8.978 3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.631 -6.178 3.592 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.905 -6.436 4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.505 -8.238 4.869 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.324 -6.586 5.426 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.772 -6.873 7.220 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.717 -8.104 6.407 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.216 -9.817 6.938 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.850 -8.728 7.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.551 -9.531 9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.790 -7.853 9.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.114 -8.908 9.003 1.00 0.00 H new ATOM 269 N VAL A 21 -5.919 -7.420 3.928 1.00 0.00 N ATOM 270 CA VAL A 21 -7.310 -7.082 3.647 1.00 0.00 C ATOM 271 C VAL A 21 -7.840 -6.060 4.646 1.00 0.00 C ATOM 272 O VAL A 21 -7.365 -5.980 5.779 1.00 0.00 O ATOM 273 CB VAL A 21 -8.209 -8.332 3.683 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.168 -9.058 2.347 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.789 -9.258 4.815 1.00 0.00 C ATOM 0 H VAL A 21 -5.670 -7.393 4.917 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.335 -6.653 2.645 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.236 -8.014 3.866 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.809 -9.938 2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.521 -8.392 1.560 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.145 -9.365 2.131 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.435 -10.136 4.826 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.755 -9.570 4.665 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.875 -8.732 5.766 1.00 0.00 H new ATOM 285 N PHE A 22 -8.827 -5.280 4.219 1.00 0.00 N ATOM 286 CA PHE A 22 -9.422 -4.262 5.076 1.00 0.00 C ATOM 287 C PHE A 22 -10.906 -4.088 4.765 1.00 0.00 C ATOM 288 O PHE A 22 -11.288 -3.855 3.618 1.00 0.00 O ATOM 289 CB PHE A 22 -8.693 -2.928 4.901 1.00 0.00 C ATOM 290 CG PHE A 22 -7.198 -3.048 4.973 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.494 -3.708 3.979 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.496 -2.500 6.035 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.118 -3.820 4.044 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.120 -2.609 6.105 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.430 -3.269 5.107 1.00 0.00 C ATOM 0 H PHE A 22 -9.232 -5.333 3.284 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.322 -4.590 6.111 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.969 -2.496 3.939 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.031 -2.234 5.671 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.026 -4.140 3.144 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.031 -1.982 6.817 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.581 -4.338 3.264 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.585 -2.179 6.939 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.355 -3.354 5.158 1.00 0.00 H new ATOM 305 N SER A 23 -11.738 -4.204 5.795 1.00 0.00 N ATOM 306 CA SER A 23 -13.180 -4.064 5.632 1.00 0.00 C ATOM 307 C SER A 23 -13.514 -2.867 4.747 1.00 0.00 C ATOM 308 O SER A 23 -14.377 -2.949 3.873 1.00 0.00 O ATOM 309 CB SER A 23 -13.857 -3.909 6.996 1.00 0.00 C ATOM 310 OG SER A 23 -13.857 -5.134 7.707 1.00 0.00 O ATOM 0 H SER A 23 -11.438 -4.395 6.751 1.00 0.00 H new ATOM 0 HA SER A 23 -13.555 -4.966 5.149 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.339 -3.147 7.578 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.882 -3.564 6.860 1.00 0.00 H new ATOM 0 HG SER A 23 -14.293 -5.008 8.575 1.00 0.00 H new ATOM 316 N ARG A 24 -12.823 -1.756 4.981 1.00 0.00 N ATOM 317 CA ARG A 24 -13.046 -0.541 4.206 1.00 0.00 C ATOM 318 C ARG A 24 -11.788 -0.149 3.436 1.00 0.00 C ATOM 319 O ARG A 24 -10.673 -0.463 3.849 1.00 0.00 O ATOM 320 CB ARG A 24 -13.472 0.605 5.126 1.00 0.00 C ATOM 321 CG ARG A 24 -14.627 0.249 6.047 1.00 0.00 C ATOM 322 CD ARG A 24 -15.968 0.420 5.350 1.00 0.00 C ATOM 323 NE ARG A 24 -17.086 0.057 6.217 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.473 -1.195 6.432 1.00 0.00 C ATOM 325 NH1 ARG A 24 -16.835 -2.199 5.846 1.00 0.00 N ATOM 326 NH2 ARG A 24 -18.499 -1.446 7.235 1.00 0.00 N ATOM 0 H ARG A 24 -12.105 -1.672 5.700 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.843 -0.738 3.489 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.618 0.912 5.730 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.756 1.463 4.516 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.520 -0.782 6.385 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.594 0.880 6.935 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.080 1.455 5.029 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.991 -0.197 4.452 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.598 0.806 6.683 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.045 -2.010 5.229 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.134 -3.160 6.013 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.992 -0.677 7.688 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.795 -2.408 7.399 1.00 0.00 H new ATOM 340 N ASN A 25 -11.978 0.540 2.315 1.00 0.00 N ATOM 341 CA ASN A 25 -10.859 0.974 1.487 1.00 0.00 C ATOM 342 C ASN A 25 -10.109 2.128 2.146 1.00 0.00 C ATOM 343 O ASN A 25 -8.883 2.204 2.078 1.00 0.00 O ATOM 344 CB ASN A 25 -11.356 1.398 0.103 1.00 0.00 C ATOM 345 CG ASN A 25 -12.336 2.553 0.170 1.00 0.00 C ATOM 346 OD1 ASN A 25 -13.253 2.556 0.992 1.00 0.00 O ATOM 347 ND2 ASN A 25 -12.147 3.540 -0.697 1.00 0.00 N ATOM 0 H ASN A 25 -12.895 0.809 1.960 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.173 0.134 1.378 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.504 1.683 -0.514 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.833 0.548 -0.385 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -12.775 4.344 -0.700 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.373 3.495 -1.360 1.00 0.00 H new ATOM 354 N SER A 26 -10.856 3.024 2.784 1.00 0.00 N ATOM 355 CA SER A 26 -10.264 4.176 3.453 1.00 0.00 C ATOM 356 C SER A 26 -9.157 3.739 4.409 1.00 0.00 C ATOM 357 O SER A 26 -8.261 4.517 4.733 1.00 0.00 O ATOM 358 CB SER A 26 -11.335 4.956 4.217 1.00 0.00 C ATOM 359 OG SER A 26 -10.805 6.152 4.760 1.00 0.00 O ATOM 0 H SER A 26 -11.873 2.974 2.851 1.00 0.00 H new ATOM 0 HA SER A 26 -9.829 4.823 2.691 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.163 5.192 3.549 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.738 4.337 5.018 1.00 0.00 H new ATOM 0 HG SER A 26 -11.510 6.633 5.242 1.00 0.00 H new ATOM 365 N GLN A 27 -9.229 2.490 4.855 1.00 0.00 N ATOM 366 CA GLN A 27 -8.235 1.949 5.775 1.00 0.00 C ATOM 367 C GLN A 27 -7.116 1.246 5.014 1.00 0.00 C ATOM 368 O GLN A 27 -5.964 1.239 5.449 1.00 0.00 O ATOM 369 CB GLN A 27 -8.891 0.976 6.755 1.00 0.00 C ATOM 370 CG GLN A 27 -9.809 1.652 7.761 1.00 0.00 C ATOM 371 CD GLN A 27 -10.380 0.681 8.775 1.00 0.00 C ATOM 372 OE1 GLN A 27 -10.855 -0.398 8.420 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.335 1.059 10.047 1.00 0.00 N ATOM 0 H GLN A 27 -9.965 1.833 4.595 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.804 2.780 6.334 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.463 0.238 6.193 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.112 0.435 7.293 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.257 2.433 8.283 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.627 2.140 7.230 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.932 1.962 10.297 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.703 0.446 10.775 1.00 0.00 H new ATOM 382 N LEU A 28 -7.462 0.654 3.876 1.00 0.00 N ATOM 383 CA LEU A 28 -6.486 -0.053 3.054 1.00 0.00 C ATOM 384 C LEU A 28 -5.531 0.926 2.379 1.00 0.00 C ATOM 385 O LEU A 28 -4.320 0.708 2.352 1.00 0.00 O ATOM 386 CB LEU A 28 -7.198 -0.899 1.997 1.00 0.00 C ATOM 387 CG LEU A 28 -6.389 -1.225 0.741 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.392 -2.339 1.022 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.314 -1.611 -0.404 1.00 0.00 C ATOM 0 H LEU A 28 -8.411 0.650 3.502 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.906 -0.707 3.705 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.507 -1.837 2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.106 -0.378 1.695 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.834 -0.334 0.448 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.826 -2.557 0.117 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.708 -2.025 1.811 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.927 -3.234 1.340 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.721 -1.840 -1.290 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.897 -2.488 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.988 -0.783 -0.623 1.00 0.00 H new ATOM 401 N SER A 29 -6.084 2.006 1.836 1.00 0.00 N ATOM 402 CA SER A 29 -5.282 3.018 1.160 1.00 0.00 C ATOM 403 C SER A 29 -4.183 3.544 2.078 1.00 0.00 C ATOM 404 O SER A 29 -3.054 3.773 1.645 1.00 0.00 O ATOM 405 CB SER A 29 -6.169 4.174 0.693 1.00 0.00 C ATOM 406 OG SER A 29 -5.390 5.308 0.351 1.00 0.00 O ATOM 0 H SER A 29 -7.085 2.202 1.851 1.00 0.00 H new ATOM 0 HA SER A 29 -4.814 2.554 0.292 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.758 3.860 -0.169 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.874 4.437 1.482 1.00 0.00 H new ATOM 0 HG SER A 29 -5.980 6.032 0.054 1.00 0.00 H new ATOM 412 N GLN A 30 -4.523 3.733 3.349 1.00 0.00 N ATOM 413 CA GLN A 30 -3.566 4.232 4.330 1.00 0.00 C ATOM 414 C GLN A 30 -2.474 3.202 4.597 1.00 0.00 C ATOM 415 O GLN A 30 -1.426 3.525 5.157 1.00 0.00 O ATOM 416 CB GLN A 30 -4.280 4.587 5.635 1.00 0.00 C ATOM 417 CG GLN A 30 -5.087 5.873 5.557 1.00 0.00 C ATOM 418 CD GLN A 30 -4.212 7.111 5.553 1.00 0.00 C ATOM 419 OE1 GLN A 30 -3.044 7.060 5.166 1.00 0.00 O ATOM 420 NE2 GLN A 30 -4.774 8.235 5.985 1.00 0.00 N ATOM 0 H GLN A 30 -5.454 3.548 3.724 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.101 5.130 3.923 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.944 3.768 5.911 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.541 4.680 6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.697 5.861 4.654 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.772 5.920 6.403 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.745 8.233 6.297 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.234 9.100 6.005 1.00 0.00 H new ATOM 429 N HIS A 31 -2.726 1.961 4.194 1.00 0.00 N ATOM 430 CA HIS A 31 -1.763 0.883 4.391 1.00 0.00 C ATOM 431 C HIS A 31 -0.870 0.722 3.165 1.00 0.00 C ATOM 432 O HIS A 31 0.355 0.699 3.277 1.00 0.00 O ATOM 433 CB HIS A 31 -2.489 -0.431 4.683 1.00 0.00 C ATOM 434 CG HIS A 31 -1.619 -1.641 4.537 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.676 -2.007 5.474 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.555 -2.572 3.557 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.067 -3.110 5.075 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.583 -3.474 3.915 1.00 0.00 N ATOM 0 H HIS A 31 -3.588 1.677 3.729 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.136 1.141 5.245 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.886 -0.399 5.698 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.341 -0.523 4.010 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.156 -2.600 2.660 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.719 -3.626 5.607 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.305 -4.292 3.373 1.00 0.00 H new ATOM 446 N GLN A 32 -1.492 0.611 1.996 1.00 0.00 N ATOM 447 CA GLN A 32 -0.752 0.451 0.749 1.00 0.00 C ATOM 448 C GLN A 32 0.459 1.377 0.712 1.00 0.00 C ATOM 449 O GLN A 32 1.540 0.985 0.272 1.00 0.00 O ATOM 450 CB GLN A 32 -1.662 0.733 -0.448 1.00 0.00 C ATOM 451 CG GLN A 32 -2.675 -0.368 -0.715 1.00 0.00 C ATOM 452 CD GLN A 32 -3.476 -0.129 -1.980 1.00 0.00 C ATOM 453 OE1 GLN A 32 -3.129 0.724 -2.797 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.556 -0.884 -2.148 1.00 0.00 N ATOM 0 H GLN A 32 -2.506 0.629 1.886 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.400 -0.579 0.694 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.193 1.670 -0.278 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.047 0.872 -1.337 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.156 -1.323 -0.793 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.356 -0.444 0.133 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.807 -1.579 -1.445 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.135 -0.768 -2.980 1.00 0.00 H new ATOM 463 N LYS A 33 0.271 2.607 1.177 1.00 0.00 N ATOM 464 CA LYS A 33 1.348 3.591 1.198 1.00 0.00 C ATOM 465 C LYS A 33 2.579 3.033 1.906 1.00 0.00 C ATOM 466 O LYS A 33 3.710 3.270 1.480 1.00 0.00 O ATOM 467 CB LYS A 33 0.882 4.872 1.894 1.00 0.00 C ATOM 468 CG LYS A 33 0.660 4.706 3.388 1.00 0.00 C ATOM 469 CD LYS A 33 -0.031 5.920 3.986 1.00 0.00 C ATOM 470 CE LYS A 33 0.958 7.037 4.278 1.00 0.00 C ATOM 471 NZ LYS A 33 0.312 8.378 4.225 1.00 0.00 N ATOM 0 H LYS A 33 -0.618 2.947 1.545 1.00 0.00 H new ATOM 0 HA LYS A 33 1.617 3.823 0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.623 5.655 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.046 5.209 1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.058 3.816 3.571 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.618 4.550 3.884 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.796 6.280 3.298 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.540 5.634 4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.398 6.884 5.264 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.774 6.998 3.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.019 9.112 4.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.085 8.535 3.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.450 8.425 4.932 1.00 0.00 H new