USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 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 12 CYS SG : rot 128:sc= 1.14 USER MOD Set 1.2: A 13 HIS : no HD1:sc= 0 X(o=2.7,f=2.7) USER MOD Set 1.3: A 15 CYS SG : rot -54:sc= 1.38 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.213 K(o=2.7,f=-1.3) USER MOD Set 1.5: A 29 MET CE :methyl -157:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0.831 (180deg=0.831) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.22 K(o=1.2,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.116 3.207 -4.715 1.00 0.00 N ATOM 88 CA LEU A 9 5.526 3.064 -6.053 1.00 0.00 C ATOM 89 C LEU A 9 4.011 2.797 -6.034 1.00 0.00 C ATOM 90 O LEU A 9 3.315 3.170 -6.981 1.00 0.00 O ATOM 91 CB LEU A 9 6.248 1.907 -6.771 1.00 0.00 C ATOM 92 CG LEU A 9 7.689 2.123 -7.272 1.00 0.00 C ATOM 93 CD1 LEU A 9 7.775 3.227 -8.328 1.00 0.00 C ATOM 94 CD2 LEU A 9 8.727 2.410 -6.187 1.00 0.00 C ATOM 0 HA LEU A 9 5.657 4.011 -6.577 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.260 1.054 -6.092 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.640 1.622 -7.630 1.00 0.00 H new ATOM 0 HG LEU A 9 7.941 1.155 -7.706 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.810 3.342 -8.650 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.156 2.960 -9.184 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.421 4.166 -7.902 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.706 2.546 -6.647 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.450 3.317 -5.649 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.766 1.572 -5.491 1.00 0.00 H new ATOM 106 N TYR A 10 3.504 2.158 -4.975 1.00 0.00 N ATOM 107 CA TYR A 10 2.113 1.686 -4.865 1.00 0.00 C ATOM 108 C TYR A 10 1.394 2.324 -3.677 1.00 0.00 C ATOM 109 O TYR A 10 2.002 2.535 -2.632 1.00 0.00 O ATOM 110 CB TYR A 10 2.089 0.152 -4.772 1.00 0.00 C ATOM 111 CG TYR A 10 2.710 -0.513 -5.984 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.100 -0.728 -6.036 1.00 0.00 C ATOM 113 CD2 TYR A 10 1.904 -0.843 -7.093 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.693 -1.247 -7.203 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.491 -1.376 -8.255 1.00 0.00 C ATOM 116 CZ TYR A 10 3.888 -1.571 -8.318 1.00 0.00 C ATOM 117 OH TYR A 10 4.449 -2.083 -9.448 1.00 0.00 O ATOM 0 H TYR A 10 4.061 1.947 -4.147 1.00 0.00 H new ATOM 0 HA TYR A 10 1.574 1.992 -5.762 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.623 -0.163 -3.875 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.058 -0.186 -4.664 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.713 -0.494 -5.178 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.836 -0.687 -7.050 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.762 -1.397 -7.246 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.872 -1.637 -9.101 1.00 0.00 H new ATOM 0 HH TYR A 10 3.750 -2.249 -10.114 1.00 0.00 H new ATOM 127 N ASP A 11 0.097 2.601 -3.822 1.00 0.00 N ATOM 128 CA ASP A 11 -0.715 3.304 -2.822 1.00 0.00 C ATOM 129 C ASP A 11 -2.020 2.571 -2.474 1.00 0.00 C ATOM 130 O ASP A 11 -2.683 1.987 -3.340 1.00 0.00 O ATOM 131 CB ASP A 11 -0.981 4.748 -3.273 1.00 0.00 C ATOM 132 CG ASP A 11 -1.992 4.856 -4.429 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.625 4.560 -5.592 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.147 5.281 -4.182 1.00 0.00 O ATOM 0 H ASP A 11 -0.431 2.338 -4.654 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.136 3.324 -1.899 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.350 5.323 -2.424 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.040 5.203 -3.581 1.00 0.00 H new ATOM 139 N CYS A 12 -2.383 2.620 -1.192 1.00 0.00 N ATOM 140 CA CYS A 12 -3.666 2.189 -0.651 1.00 0.00 C ATOM 141 C CYS A 12 -4.704 3.316 -0.800 1.00 0.00 C ATOM 142 O CYS A 12 -4.538 4.411 -0.251 1.00 0.00 O ATOM 143 CB CYS A 12 -3.438 1.786 0.808 1.00 0.00 C ATOM 144 SG CYS A 12 -5.011 1.288 1.562 1.00 0.00 S ATOM 0 H CYS A 12 -1.758 2.979 -0.470 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.064 1.332 -1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.723 0.965 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.007 2.620 1.362 1.00 0.00 H new ATOM 0 HG CYS A 12 -4.876 0.120 2.116 1.00 0.00 H new ATOM 149 N HIS A 13 -5.797 3.044 -1.516 1.00 0.00 N ATOM 150 CA HIS A 13 -6.869 4.022 -1.747 1.00 0.00 C ATOM 151 C HIS A 13 -7.854 4.166 -0.567 1.00 0.00 C ATOM 152 O HIS A 13 -8.834 4.910 -0.669 1.00 0.00 O ATOM 153 CB HIS A 13 -7.562 3.739 -3.089 1.00 0.00 C ATOM 154 CG HIS A 13 -8.347 2.453 -3.169 1.00 0.00 C ATOM 155 ND1 HIS A 13 -9.606 2.239 -2.653 1.00 0.00 N ATOM 156 CD2 HIS A 13 -8.006 1.330 -3.875 1.00 0.00 C ATOM 157 CE1 HIS A 13 -10.012 1.014 -3.027 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.066 0.418 -3.778 1.00 0.00 N ATOM 0 H HIS A 13 -5.967 2.139 -1.954 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.402 5.005 -1.810 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.236 4.567 -3.309 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.804 3.728 -3.872 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.082 1.174 -4.412 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.961 0.571 -2.763 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.112 -0.512 -4.194 1.00 0.00 H new ATOM 166 N ILE A 14 -7.613 3.466 0.549 1.00 0.00 N ATOM 167 CA ILE A 14 -8.473 3.476 1.746 1.00 0.00 C ATOM 168 C ILE A 14 -7.929 4.421 2.831 1.00 0.00 C ATOM 169 O ILE A 14 -8.700 5.141 3.471 1.00 0.00 O ATOM 170 CB ILE A 14 -8.632 2.051 2.311 1.00 0.00 C ATOM 171 CG1 ILE A 14 -8.947 0.986 1.237 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.691 2.034 3.430 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.323 1.091 0.587 1.00 0.00 C ATOM 0 H ILE A 14 -6.797 2.862 0.650 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.451 3.848 1.441 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.662 1.775 2.724 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.190 1.050 0.455 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.854 -0.000 1.691 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.793 1.021 3.819 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.382 2.702 4.234 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.649 2.366 3.030 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.439 0.296 -0.150 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.095 0.993 1.351 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.420 2.059 0.095 1.00 0.00 H new ATOM 185 N CYS A 15 -6.604 4.418 3.029 1.00 0.00 N ATOM 186 CA CYS A 15 -5.904 5.095 4.130 1.00 0.00 C ATOM 187 C CYS A 15 -4.658 5.896 3.707 1.00 0.00 C ATOM 188 O CYS A 15 -4.000 6.524 4.542 1.00 0.00 O ATOM 189 CB CYS A 15 -5.568 4.067 5.210 1.00 0.00 C ATOM 190 SG CYS A 15 -4.297 2.917 4.644 1.00 0.00 S ATOM 0 H CYS A 15 -5.966 3.926 2.404 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.585 5.851 4.521 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.225 4.579 6.109 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.467 3.514 5.482 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.665 2.384 3.517 1.00 0.00 H new ATOM 195 N GLU A 16 -4.358 5.914 2.404 1.00 0.00 N ATOM 196 CA GLU A 16 -3.279 6.692 1.789 1.00 0.00 C ATOM 197 C GLU A 16 -1.843 6.233 2.129 1.00 0.00 C ATOM 198 O GLU A 16 -0.869 6.896 1.746 1.00 0.00 O ATOM 199 CB GLU A 16 -3.545 8.186 2.039 1.00 0.00 C ATOM 200 CG GLU A 16 -3.189 9.048 0.824 1.00 0.00 C ATOM 201 CD GLU A 16 -3.376 10.546 1.130 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.511 11.065 0.988 1.00 0.00 O ATOM 203 OE2 GLU A 16 -2.385 11.221 1.503 1.00 0.00 O ATOM 0 H GLU A 16 -4.882 5.365 1.722 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.306 6.500 0.716 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.596 8.329 2.289 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.965 8.518 2.900 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.156 8.860 0.532 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.816 8.766 -0.022 1.00 0.00 H new ATOM 210 N ARG A 17 -1.682 5.082 2.801 1.00 0.00 N ATOM 211 CA ARG A 17 -0.370 4.429 2.982 1.00 0.00 C ATOM 212 C ARG A 17 0.200 3.944 1.655 1.00 0.00 C ATOM 213 O ARG A 17 -0.528 3.680 0.696 1.00 0.00 O ATOM 214 CB ARG A 17 -0.437 3.272 3.989 1.00 0.00 C ATOM 215 CG ARG A 17 -0.561 3.809 5.417 1.00 0.00 C ATOM 216 CD ARG A 17 -0.588 2.649 6.414 1.00 0.00 C ATOM 217 NE ARG A 17 -0.933 3.112 7.771 1.00 0.00 N ATOM 218 CZ ARG A 17 -0.822 2.428 8.897 1.00 0.00 C ATOM 219 NH1 ARG A 17 -0.354 1.211 8.930 1.00 0.00 N ATOM 220 NH2 ARG A 17 -1.184 2.962 10.029 1.00 0.00 N ATOM 0 H ARG A 17 -2.455 4.576 3.235 1.00 0.00 H new ATOM 0 HA ARG A 17 0.301 5.186 3.388 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.289 2.632 3.760 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.457 2.655 3.903 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.276 4.470 5.639 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.470 4.403 5.513 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.313 1.904 6.087 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.386 2.160 6.432 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.296 4.062 7.849 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.058 0.755 8.067 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.284 0.716 9.819 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.555 3.912 10.049 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.096 2.430 10.895 1.00 0.00 H new ATOM 234 N LYS A 18 1.526 3.844 1.609 1.00 0.00 N ATOM 235 CA LYS A 18 2.304 3.593 0.381 1.00 0.00 C ATOM 236 C LYS A 18 3.428 2.573 0.579 1.00 0.00 C ATOM 237 O LYS A 18 3.976 2.444 1.677 1.00 0.00 O ATOM 238 CB LYS A 18 2.825 4.919 -0.197 1.00 0.00 C ATOM 239 CG LYS A 18 1.710 5.775 -0.819 1.00 0.00 C ATOM 240 CD LYS A 18 2.190 7.177 -1.213 1.00 0.00 C ATOM 241 CE LYS A 18 2.468 8.063 0.010 1.00 0.00 C ATOM 242 NZ LYS A 18 1.219 8.536 0.667 1.00 0.00 N ATOM 0 H LYS A 18 2.111 3.936 2.440 1.00 0.00 H new ATOM 0 HA LYS A 18 1.628 3.140 -0.344 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.315 5.487 0.593 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.581 4.709 -0.954 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.318 5.269 -1.701 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.887 5.863 -0.110 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.097 7.093 -1.812 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.437 7.654 -1.840 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.065 7.505 0.731 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.062 8.924 -0.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.461 9.129 1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.660 9.092 -0.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.663 7.717 0.985 1.00 0.00 H new ATOM 256 N PHE A 19 3.761 1.860 -0.498 1.00 0.00 N ATOM 257 CA PHE A 19 4.613 0.661 -0.483 1.00 0.00 C ATOM 258 C PHE A 19 5.602 0.574 -1.654 1.00 0.00 C ATOM 259 O PHE A 19 5.446 1.233 -2.688 1.00 0.00 O ATOM 260 CB PHE A 19 3.704 -0.576 -0.479 1.00 0.00 C ATOM 261 CG PHE A 19 2.697 -0.571 0.660 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.050 -1.093 1.919 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.444 0.047 0.490 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.154 -0.993 3.000 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.554 0.160 1.574 1.00 0.00 C ATOM 266 CZ PHE A 19 0.912 -0.359 2.829 1.00 0.00 C ATOM 0 H PHE A 19 3.438 2.105 -1.434 1.00 0.00 H new ATOM 0 HA PHE A 19 5.228 0.716 0.415 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.170 -0.631 -1.428 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.320 -1.472 -0.408 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.009 -1.571 2.055 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.164 0.437 -0.478 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.422 -1.404 3.962 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.402 0.645 1.441 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.232 -0.271 3.663 1.00 0.00 H new ATOM 276 N LYS A 20 6.620 -0.279 -1.487 1.00 0.00 N ATOM 277 CA LYS A 20 7.719 -0.467 -2.447 1.00 0.00 C ATOM 278 C LYS A 20 7.303 -1.290 -3.668 1.00 0.00 C ATOM 279 O LYS A 20 7.651 -0.945 -4.795 1.00 0.00 O ATOM 280 CB LYS A 20 8.928 -1.148 -1.771 1.00 0.00 C ATOM 281 CG LYS A 20 9.615 -0.346 -0.654 1.00 0.00 C ATOM 282 CD LYS A 20 8.965 -0.377 0.744 1.00 0.00 C ATOM 283 CE LYS A 20 8.750 -1.781 1.337 1.00 0.00 C ATOM 284 NZ LYS A 20 10.029 -2.485 1.625 1.00 0.00 N ATOM 0 H LYS A 20 6.706 -0.872 -0.662 1.00 0.00 H new ATOM 0 HA LYS A 20 7.995 0.530 -2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.598 -2.101 -1.357 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.669 -1.373 -2.538 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.638 -0.710 -0.558 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.676 0.694 -0.974 1.00 0.00 H new ATOM 0 HD2 LYS A 20 9.588 0.198 1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.001 0.128 0.690 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.171 -1.698 2.257 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.160 -2.378 0.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.826 -3.425 2.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.573 -2.591 0.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.583 -1.932 2.310 1.00 0.00 H new ATOM 298 N ASN A 21 6.559 -2.368 -3.430 1.00 0.00 N ATOM 299 CA ASN A 21 6.051 -3.292 -4.449 1.00 0.00 C ATOM 300 C ASN A 21 4.526 -3.450 -4.346 1.00 0.00 C ATOM 301 O ASN A 21 3.910 -3.156 -3.318 1.00 0.00 O ATOM 302 CB ASN A 21 6.789 -4.646 -4.368 1.00 0.00 C ATOM 303 CG ASN A 21 6.779 -5.222 -2.971 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.815 -5.818 -2.539 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.809 -5.004 -2.197 1.00 0.00 N ATOM 0 H ASN A 21 6.281 -2.635 -2.486 1.00 0.00 H new ATOM 0 HA ASN A 21 6.254 -2.870 -5.433 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.322 -5.353 -5.054 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.820 -4.516 -4.698 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.801 -5.335 -1.232 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.621 -4.503 -2.558 1.00 0.00 H new ATOM 312 N GLU A 22 3.925 -3.940 -5.432 1.00 0.00 N ATOM 313 CA GLU A 22 2.477 -4.144 -5.549 1.00 0.00 C ATOM 314 C GLU A 22 1.986 -5.161 -4.513 1.00 0.00 C ATOM 315 O GLU A 22 0.946 -4.963 -3.892 1.00 0.00 O ATOM 316 CB GLU A 22 2.152 -4.621 -6.975 1.00 0.00 C ATOM 317 CG GLU A 22 0.659 -4.513 -7.302 1.00 0.00 C ATOM 318 CD GLU A 22 0.377 -4.907 -8.765 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.505 -6.107 -9.115 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.016 -4.023 -9.583 1.00 0.00 O ATOM 0 H GLU A 22 4.439 -4.211 -6.270 1.00 0.00 H new ATOM 0 HA GLU A 22 1.963 -3.202 -5.356 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.722 -4.029 -7.692 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.472 -5.656 -7.091 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.090 -5.159 -6.633 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.319 -3.493 -7.126 1.00 0.00 H new ATOM 327 N LEU A 23 2.788 -6.205 -4.274 1.00 0.00 N ATOM 328 CA LEU A 23 2.541 -7.247 -3.281 1.00 0.00 C ATOM 329 C LEU A 23 2.365 -6.666 -1.869 1.00 0.00 C ATOM 330 O LEU A 23 1.362 -6.959 -1.224 1.00 0.00 O ATOM 331 CB LEU A 23 3.688 -8.276 -3.377 1.00 0.00 C ATOM 332 CG LEU A 23 3.702 -9.331 -2.252 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.437 -10.194 -2.243 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.907 -10.256 -2.430 1.00 0.00 C ATOM 0 H LEU A 23 3.657 -6.349 -4.788 1.00 0.00 H new ATOM 0 HA LEU A 23 1.597 -7.750 -3.490 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.619 -8.789 -4.337 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.638 -7.742 -3.368 1.00 0.00 H new ATOM 0 HG LEU A 23 3.755 -8.787 -1.309 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.498 -10.920 -1.432 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.564 -9.558 -2.096 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.348 -10.719 -3.194 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.915 -11.001 -1.634 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.841 -10.758 -3.395 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.825 -9.670 -2.388 1.00 0.00 H new ATOM 346 N ASP A 24 3.287 -5.818 -1.404 1.00 0.00 N ATOM 347 CA ASP A 24 3.268 -5.214 -0.065 1.00 0.00 C ATOM 348 C ASP A 24 2.026 -4.346 0.174 1.00 0.00 C ATOM 349 O ASP A 24 1.446 -4.380 1.263 1.00 0.00 O ATOM 350 CB ASP A 24 4.554 -4.405 0.193 1.00 0.00 C ATOM 351 CG ASP A 24 5.720 -5.252 0.731 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.469 -6.221 1.487 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.895 -4.907 0.461 1.00 0.00 O ATOM 0 H ASP A 24 4.089 -5.524 -1.962 1.00 0.00 H new ATOM 0 HA ASP A 24 3.222 -6.037 0.648 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.863 -3.925 -0.736 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.335 -3.609 0.905 1.00 0.00 H new ATOM 358 N ARG A 25 1.572 -3.633 -0.861 1.00 0.00 N ATOM 359 CA ARG A 25 0.325 -2.855 -0.829 1.00 0.00 C ATOM 360 C ARG A 25 -0.894 -3.770 -0.857 1.00 0.00 C ATOM 361 O ARG A 25 -1.818 -3.590 -0.070 1.00 0.00 O ATOM 362 CB ARG A 25 0.348 -1.836 -1.981 1.00 0.00 C ATOM 363 CG ARG A 25 -0.729 -0.730 -1.918 1.00 0.00 C ATOM 364 CD ARG A 25 -2.119 -1.151 -2.368 1.00 0.00 C ATOM 365 NE ARG A 25 -2.050 -1.859 -3.646 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.568 -1.509 -4.806 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.068 -0.326 -5.034 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.570 -2.378 -5.769 1.00 0.00 N ATOM 0 H ARG A 25 2.062 -3.578 -1.754 1.00 0.00 H new ATOM 0 HA ARG A 25 0.250 -2.301 0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.329 -1.362 -2.003 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.234 -2.375 -2.921 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.792 -0.365 -0.893 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.403 0.107 -2.535 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.573 -1.793 -1.614 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.758 -0.273 -2.466 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.533 -2.739 -3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.070 0.378 -4.296 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.457 -0.105 -5.950 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.177 -3.307 -5.618 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.965 -2.132 -6.677 1.00 0.00 H new ATOM 382 N ASP A 26 -0.884 -4.785 -1.716 1.00 0.00 N ATOM 383 CA ASP A 26 -1.989 -5.729 -1.879 1.00 0.00 C ATOM 384 C ASP A 26 -2.259 -6.538 -0.596 1.00 0.00 C ATOM 385 O ASP A 26 -3.419 -6.686 -0.208 1.00 0.00 O ATOM 386 CB ASP A 26 -1.707 -6.672 -3.061 1.00 0.00 C ATOM 387 CG ASP A 26 -2.083 -6.087 -4.438 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.168 -4.845 -4.600 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.330 -6.890 -5.370 1.00 0.00 O ATOM 0 H ASP A 26 -0.094 -4.980 -2.331 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.888 -5.149 -2.086 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.647 -6.927 -3.064 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.258 -7.601 -2.910 1.00 0.00 H new ATOM 394 N ARG A 27 -1.213 -6.997 0.113 1.00 0.00 N ATOM 395 CA ARG A 27 -1.375 -7.670 1.418 1.00 0.00 C ATOM 396 C ARG A 27 -1.792 -6.728 2.550 1.00 0.00 C ATOM 397 O ARG A 27 -2.430 -7.173 3.502 1.00 0.00 O ATOM 398 CB ARG A 27 -0.170 -8.546 1.784 1.00 0.00 C ATOM 399 CG ARG A 27 1.143 -7.792 2.036 1.00 0.00 C ATOM 400 CD ARG A 27 2.156 -8.738 2.699 1.00 0.00 C ATOM 401 NE ARG A 27 3.505 -8.153 2.824 1.00 0.00 N ATOM 402 CZ ARG A 27 4.471 -8.566 3.626 1.00 0.00 C ATOM 403 NH1 ARG A 27 4.312 -9.538 4.482 1.00 0.00 N ATOM 404 NH2 ARG A 27 5.635 -7.998 3.567 1.00 0.00 N ATOM 0 H ARG A 27 -0.244 -6.915 -0.195 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.219 -8.348 1.290 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.417 -9.118 2.678 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.008 -9.264 0.980 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.544 -7.413 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.962 -6.929 2.676 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.793 -9.012 3.690 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.219 -9.658 2.117 1.00 0.00 H new ATOM 0 HE ARG A 27 3.713 -7.349 2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.412 -10.014 4.552 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.087 -9.822 5.081 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.799 -7.239 2.906 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.387 -8.310 4.182 1.00 0.00 H new ATOM 418 N HIS A 28 -1.508 -5.432 2.433 1.00 0.00 N ATOM 419 CA HIS A 28 -2.059 -4.412 3.327 1.00 0.00 C ATOM 420 C HIS A 28 -3.550 -4.151 3.044 1.00 0.00 C ATOM 421 O HIS A 28 -4.311 -3.980 3.990 1.00 0.00 O ATOM 422 CB HIS A 28 -1.206 -3.139 3.236 1.00 0.00 C ATOM 423 CG HIS A 28 -1.902 -1.944 3.825 1.00 0.00 C ATOM 424 ND1 HIS A 28 -1.978 -1.616 5.158 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.688 -1.061 3.139 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.798 -0.563 5.282 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.274 -0.185 4.070 1.00 0.00 N ATOM 0 H HIS A 28 -0.888 -5.058 1.715 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.015 -4.775 4.354 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.261 -3.299 3.755 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.966 -2.939 2.192 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.834 -1.040 2.069 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.045 -0.083 6.217 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.923 0.577 3.874 1.00 0.00 H new ATOM 435 N MET A 29 -4.029 -4.185 1.793 1.00 0.00 N ATOM 436 CA MET A 29 -5.462 -3.990 1.494 1.00 0.00 C ATOM 437 C MET A 29 -6.380 -5.023 2.177 1.00 0.00 C ATOM 438 O MET A 29 -7.553 -4.733 2.418 1.00 0.00 O ATOM 439 CB MET A 29 -5.719 -3.970 -0.019 1.00 0.00 C ATOM 440 CG MET A 29 -4.905 -2.890 -0.743 1.00 0.00 C ATOM 441 SD MET A 29 -5.761 -2.029 -2.090 1.00 0.00 S ATOM 442 CE MET A 29 -6.818 -0.941 -1.097 1.00 0.00 C ATOM 0 H MET A 29 -3.449 -4.345 0.970 1.00 0.00 H new ATOM 0 HA MET A 29 -5.718 -3.017 1.914 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.474 -4.946 -0.438 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.781 -3.802 -0.201 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.585 -2.150 -0.010 1.00 0.00 H new ATOM 0 HG3 MET A 29 -4.003 -3.350 -1.146 1.00 0.00 H new ATOM 0 HE1 MET A 29 -7.683 -0.637 -1.686 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.154 -1.473 -0.207 1.00 0.00 H new ATOM 0 HE3 MET A 29 -6.253 -0.057 -0.800 1.00 0.00 H new ATOM 452 N LEU A 30 -5.841 -6.183 2.576 1.00 0.00 N ATOM 453 CA LEU A 30 -6.536 -7.194 3.382 1.00 0.00 C ATOM 454 C LEU A 30 -7.027 -6.654 4.742 1.00 0.00 C ATOM 455 O LEU A 30 -8.058 -7.113 5.236 1.00 0.00 O ATOM 456 CB LEU A 30 -5.605 -8.399 3.619 1.00 0.00 C ATOM 457 CG LEU A 30 -5.013 -9.057 2.357 1.00 0.00 C ATOM 458 CD1 LEU A 30 -4.097 -10.215 2.755 1.00 0.00 C ATOM 459 CD2 LEU A 30 -6.083 -9.602 1.412 1.00 0.00 C ATOM 0 H LEU A 30 -4.885 -6.450 2.341 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.419 -7.492 2.817 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.782 -8.076 4.256 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.159 -9.157 4.173 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.461 -8.276 1.834 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.682 -10.675 1.858 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.286 -9.839 3.379 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.669 -10.957 3.312 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.605 -10.053 0.542 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.677 -10.355 1.930 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.731 -8.788 1.088 1.00 0.00 H new ATOM 471 N VAL A 31 -6.353 -5.654 5.330 1.00 0.00 N ATOM 472 CA VAL A 31 -6.767 -5.038 6.613 1.00 0.00 C ATOM 473 C VAL A 31 -8.069 -4.230 6.489 1.00 0.00 C ATOM 474 O VAL A 31 -8.772 -4.019 7.477 1.00 0.00 O ATOM 475 CB VAL A 31 -5.650 -4.188 7.263 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.280 -4.878 7.251 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.534 -2.752 6.735 1.00 0.00 C ATOM 0 H VAL A 31 -5.506 -5.246 4.935 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.963 -5.876 7.282 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.981 -4.103 8.298 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.542 -4.229 7.721 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.341 -5.817 7.801 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.983 -5.079 6.222 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.724 -2.239 7.252 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.326 -2.773 5.665 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.470 -2.223 6.912 1.00 0.00 H new