USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 216 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 Single : A 1 ARG N :NH3+ -134:sc= 0.241 (180deg=-0.0185) USER MOD Single : A 11 LYS NZ :NH3+ 135:sc= -0.246 (180deg=-1.04) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -8.88! C(o=-8.9!,f=-11!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.880 3.938 4.226 1.00 0.00 N ATOM 2 CA ARG A 1 -7.499 3.012 5.211 1.00 0.00 C ATOM 3 C ARG A 1 -8.253 1.887 4.510 1.00 0.00 C ATOM 4 O ARG A 1 -7.985 0.708 4.743 1.00 0.00 O ATOM 5 CB ARG A 1 -8.452 3.814 6.100 1.00 0.00 C ATOM 6 CG ARG A 1 -8.418 3.392 7.561 1.00 0.00 C ATOM 7 CD ARG A 1 -8.177 4.579 8.481 1.00 0.00 C ATOM 8 NE ARG A 1 -9.409 5.314 8.760 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.358 4.883 9.588 1.00 0.00 C ATOM 10 NH1 ARG A 1 -10.221 3.724 10.219 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.446 5.614 9.785 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.898 4.136 4.506 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.890 3.499 3.283 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.419 4.827 4.199 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.716 2.555 5.816 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -8.198 4.872 6.030 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.468 3.704 5.722 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -9.361 2.913 7.824 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.632 2.651 7.708 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.743 4.229 9.418 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.450 5.250 8.024 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.550 6.210 8.293 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.385 3.158 10.071 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.951 3.399 10.852 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.555 6.506 9.302 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.174 5.285 10.419 1.00 0.00 H new ATOM 27 N VAL A 2 -9.198 2.259 3.652 1.00 0.00 N ATOM 28 CA VAL A 2 -9.991 1.279 2.918 1.00 0.00 C ATOM 29 C VAL A 2 -9.235 0.767 1.696 1.00 0.00 C ATOM 30 O VAL A 2 -9.033 1.498 0.726 1.00 0.00 O ATOM 31 CB VAL A 2 -11.338 1.872 2.463 1.00 0.00 C ATOM 32 CG1 VAL A 2 -12.282 2.022 3.646 1.00 0.00 C ATOM 33 CG2 VAL A 2 -11.128 3.207 1.764 1.00 0.00 C ATOM 0 H VAL A 2 -9.433 3.230 3.448 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.180 0.450 3.600 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.793 1.185 1.750 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.228 2.442 3.305 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.460 1.045 4.096 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.835 2.686 4.386 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.091 3.609 1.450 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.649 3.906 2.450 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.493 3.064 0.890 1.00 0.00 H new ATOM 43 N CYS A 3 -8.821 -0.495 1.750 1.00 0.00 N ATOM 44 CA CYS A 3 -8.088 -1.108 0.649 1.00 0.00 C ATOM 45 C CYS A 3 -7.886 -2.603 0.894 1.00 0.00 C ATOM 46 O CYS A 3 -7.439 -3.005 1.968 1.00 0.00 O ATOM 47 CB CYS A 3 -6.732 -0.419 0.462 1.00 0.00 C ATOM 48 SG CYS A 3 -5.528 -0.755 1.789 1.00 0.00 S ATOM 0 H CYS A 3 -8.981 -1.113 2.545 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.677 -0.984 -0.260 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.305 -0.737 -0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.891 0.657 0.396 1.00 0.00 H new ATOM 53 N PRO A 4 -8.214 -3.452 -0.099 1.00 0.00 N ATOM 54 CA PRO A 4 -8.061 -4.905 0.024 1.00 0.00 C ATOM 55 C PRO A 4 -6.722 -5.301 0.636 1.00 0.00 C ATOM 56 O PRO A 4 -5.665 -4.879 0.167 1.00 0.00 O ATOM 57 CB PRO A 4 -8.149 -5.383 -1.424 1.00 0.00 C ATOM 58 CG PRO A 4 -9.030 -4.386 -2.091 1.00 0.00 C ATOM 59 CD PRO A 4 -8.754 -3.065 -1.419 1.00 0.00 C ATOM 0 HA PRO A 4 -8.810 -5.343 0.684 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.165 -5.419 -1.891 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.568 -6.387 -1.486 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.818 -4.331 -3.159 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -10.079 -4.663 -1.988 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -8.039 -2.469 -1.986 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.661 -2.468 -1.322 1.00 0.00 H new ATOM 67 N ARG A 5 -6.774 -6.113 1.687 1.00 0.00 N ATOM 68 CA ARG A 5 -5.562 -6.563 2.360 1.00 0.00 C ATOM 69 C ARG A 5 -4.723 -7.440 1.438 1.00 0.00 C ATOM 70 O ARG A 5 -4.750 -8.667 1.536 1.00 0.00 O ATOM 71 CB ARG A 5 -5.915 -7.333 3.634 1.00 0.00 C ATOM 72 CG ARG A 5 -6.992 -8.386 3.430 1.00 0.00 C ATOM 73 CD ARG A 5 -8.181 -8.157 4.350 1.00 0.00 C ATOM 74 NE ARG A 5 -8.899 -9.397 4.637 1.00 0.00 N ATOM 75 CZ ARG A 5 -9.731 -9.551 5.664 1.00 0.00 C ATOM 76 NH1 ARG A 5 -9.953 -8.547 6.504 1.00 0.00 N ATOM 77 NH2 ARG A 5 -10.343 -10.712 5.852 1.00 0.00 N ATOM 0 H ARG A 5 -7.640 -6.472 2.090 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.977 -5.683 2.627 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.016 -7.815 4.018 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.248 -6.627 4.395 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -7.326 -8.370 2.392 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.574 -9.375 3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.836 -7.713 5.284 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.863 -7.442 3.890 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.754 -10.191 4.013 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.485 -7.652 6.364 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.592 -8.671 7.289 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.176 -11.486 5.210 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.981 -10.831 6.639 1.00 0.00 H new ATOM 91 N ILE A 6 -3.977 -6.801 0.543 1.00 0.00 N ATOM 92 CA ILE A 6 -3.127 -7.520 -0.398 1.00 0.00 C ATOM 93 C ILE A 6 -1.709 -6.963 -0.388 1.00 0.00 C ATOM 94 O ILE A 6 -1.507 -5.750 -0.440 1.00 0.00 O ATOM 95 CB ILE A 6 -3.686 -7.444 -1.832 1.00 0.00 C ATOM 96 CG1 ILE A 6 -5.172 -7.806 -1.844 1.00 0.00 C ATOM 97 CG2 ILE A 6 -2.902 -8.366 -2.754 1.00 0.00 C ATOM 98 CD1 ILE A 6 -5.462 -9.187 -1.299 1.00 0.00 C ATOM 0 H ILE A 6 -3.944 -5.786 0.450 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.110 -8.562 -0.078 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.579 -6.422 -2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.722 -7.070 -1.257 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.545 -7.742 -2.866 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.308 -8.302 -3.764 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.854 -8.065 -2.764 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.981 -9.392 -2.395 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.535 -9.376 -1.338 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.940 -9.932 -1.900 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.120 -9.250 -0.266 1.00 0.00 H new ATOM 110 N LEU A 7 -0.728 -7.857 -0.319 1.00 0.00 N ATOM 111 CA LEU A 7 0.674 -7.454 -0.301 1.00 0.00 C ATOM 112 C LEU A 7 1.020 -6.625 -1.533 1.00 0.00 C ATOM 113 O LEU A 7 0.633 -6.967 -2.650 1.00 0.00 O ATOM 114 CB LEU A 7 1.578 -8.686 -0.235 1.00 0.00 C ATOM 115 CG LEU A 7 1.355 -9.588 0.979 1.00 0.00 C ATOM 116 CD1 LEU A 7 2.224 -10.832 0.882 1.00 0.00 C ATOM 117 CD2 LEU A 7 1.644 -8.831 2.268 1.00 0.00 C ATOM 0 H LEU A 7 -0.878 -8.865 -0.275 1.00 0.00 H new ATOM 0 HA LEU A 7 0.837 -6.841 0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.429 -9.276 -1.139 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.617 -8.356 -0.237 1.00 0.00 H new ATOM 0 HG LEU A 7 0.310 -9.898 0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.054 -11.464 1.754 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.969 -11.385 -0.022 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.274 -10.541 0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.480 -9.489 3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.680 -8.491 2.266 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.980 -7.970 2.341 1.00 0.00 H new ATOM 129 N LEU A 8 1.751 -5.536 -1.323 1.00 0.00 N ATOM 130 CA LEU A 8 2.149 -4.664 -2.422 1.00 0.00 C ATOM 131 C LEU A 8 3.282 -3.738 -1.997 1.00 0.00 C ATOM 132 O LEU A 8 3.097 -2.864 -1.150 1.00 0.00 O ATOM 133 CB LEU A 8 0.951 -3.841 -2.908 1.00 0.00 C ATOM 134 CG LEU A 8 0.817 -3.732 -4.428 1.00 0.00 C ATOM 135 CD1 LEU A 8 -0.648 -3.705 -4.834 1.00 0.00 C ATOM 136 CD2 LEU A 8 1.537 -2.491 -4.936 1.00 0.00 C ATOM 0 H LEU A 8 2.079 -5.237 -0.405 1.00 0.00 H new ATOM 0 HA LEU A 8 2.505 -5.290 -3.241 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.039 -4.284 -2.509 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.026 -2.836 -2.492 1.00 0.00 H new ATOM 0 HG LEU A 8 1.281 -4.609 -4.880 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.724 -3.627 -5.919 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.135 -4.622 -4.501 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.137 -2.847 -4.374 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.433 -2.428 -6.019 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.101 -1.604 -4.477 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.594 -2.552 -4.676 1.00 0.00 H new ATOM 148 N GLU A 9 4.457 -3.940 -2.589 1.00 0.00 N ATOM 149 CA GLU A 9 5.629 -3.129 -2.272 1.00 0.00 C ATOM 150 C GLU A 9 5.846 -2.043 -3.319 1.00 0.00 C ATOM 151 O GLU A 9 5.816 -2.311 -4.520 1.00 0.00 O ATOM 152 CB GLU A 9 6.873 -4.015 -2.178 1.00 0.00 C ATOM 153 CG GLU A 9 7.235 -4.699 -3.486 1.00 0.00 C ATOM 154 CD GLU A 9 8.136 -5.903 -3.284 1.00 0.00 C ATOM 155 OE1 GLU A 9 9.303 -5.711 -2.886 1.00 0.00 O ATOM 156 OE2 GLU A 9 7.672 -7.037 -3.526 1.00 0.00 O ATOM 0 H GLU A 9 4.622 -4.660 -3.292 1.00 0.00 H new ATOM 0 HA GLU A 9 5.455 -2.647 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.717 -3.408 -1.850 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.710 -4.775 -1.414 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.322 -5.013 -3.992 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.732 -3.983 -4.141 1.00 0.00 H new ATOM 163 N CYS A 10 6.059 -0.816 -2.855 1.00 0.00 N ATOM 164 CA CYS A 10 6.275 0.313 -3.753 1.00 0.00 C ATOM 165 C CYS A 10 7.068 1.416 -3.060 1.00 0.00 C ATOM 166 O CYS A 10 7.176 1.442 -1.834 1.00 0.00 O ATOM 167 CB CYS A 10 4.932 0.867 -4.248 1.00 0.00 C ATOM 168 SG CYS A 10 3.467 0.050 -3.531 1.00 0.00 S ATOM 0 H CYS A 10 6.087 -0.578 -1.864 1.00 0.00 H new ATOM 0 HA CYS A 10 6.850 -0.042 -4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.886 1.932 -4.020 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.891 0.771 -5.333 1.00 0.00 H new ATOM 173 N LYS A 11 7.620 2.329 -3.855 1.00 0.00 N ATOM 174 CA LYS A 11 8.401 3.438 -3.317 1.00 0.00 C ATOM 175 C LYS A 11 7.490 4.601 -2.936 1.00 0.00 C ATOM 176 O LYS A 11 7.391 4.967 -1.765 1.00 0.00 O ATOM 177 CB LYS A 11 9.443 3.898 -4.341 1.00 0.00 C ATOM 178 CG LYS A 11 10.870 3.550 -3.951 1.00 0.00 C ATOM 179 CD LYS A 11 11.096 2.047 -3.946 1.00 0.00 C ATOM 180 CE LYS A 11 12.235 1.658 -3.017 1.00 0.00 C ATOM 181 NZ LYS A 11 11.997 2.119 -1.622 1.00 0.00 N ATOM 0 H LYS A 11 7.541 2.322 -4.872 1.00 0.00 H new ATOM 0 HA LYS A 11 8.916 3.093 -2.420 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.217 3.444 -5.306 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.363 4.977 -4.470 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.564 4.021 -4.648 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.087 3.955 -2.963 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.182 1.542 -3.634 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.318 1.708 -4.958 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.356 0.575 -3.025 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.167 2.086 -3.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.225 1.351 -0.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.601 2.941 -1.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.998 2.387 -1.511 1.00 0.00 H new ATOM 195 N LYS A 12 6.822 5.174 -3.932 1.00 0.00 N ATOM 196 CA LYS A 12 5.914 6.291 -3.701 1.00 0.00 C ATOM 197 C LYS A 12 4.559 5.790 -3.216 1.00 0.00 C ATOM 198 O LYS A 12 3.977 4.879 -3.805 1.00 0.00 O ATOM 199 CB LYS A 12 5.740 7.108 -4.982 1.00 0.00 C ATOM 200 CG LYS A 12 4.900 8.362 -4.795 1.00 0.00 C ATOM 201 CD LYS A 12 5.738 9.623 -4.938 1.00 0.00 C ATOM 202 CE LYS A 12 6.684 9.803 -3.760 1.00 0.00 C ATOM 203 NZ LYS A 12 8.102 9.919 -4.200 1.00 0.00 N ATOM 0 H LYS A 12 6.893 4.883 -4.907 1.00 0.00 H new ATOM 0 HA LYS A 12 6.346 6.929 -2.930 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.723 7.392 -5.358 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.276 6.480 -5.743 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.095 8.374 -5.530 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.433 8.344 -3.810 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.313 9.576 -5.863 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.082 10.490 -5.014 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.403 10.696 -3.202 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.583 8.957 -3.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.715 10.040 -3.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.379 9.056 -4.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.204 10.741 -4.828 1.00 0.00 H new ATOM 217 N ASP A 13 4.062 6.382 -2.133 1.00 0.00 N ATOM 218 CA ASP A 13 2.777 5.983 -1.569 1.00 0.00 C ATOM 219 C ASP A 13 1.673 6.043 -2.614 1.00 0.00 C ATOM 220 O ASP A 13 0.758 5.220 -2.610 1.00 0.00 O ATOM 221 CB ASP A 13 2.415 6.857 -0.367 1.00 0.00 C ATOM 222 CG ASP A 13 3.532 6.928 0.658 1.00 0.00 C ATOM 223 OD1 ASP A 13 4.613 6.358 0.401 1.00 0.00 O ATOM 224 OD2 ASP A 13 3.324 7.556 1.718 1.00 0.00 O ATOM 0 H ASP A 13 4.528 7.137 -1.630 1.00 0.00 H new ATOM 0 HA ASP A 13 2.872 4.950 -1.233 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.178 7.864 -0.712 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.516 6.463 0.107 1.00 0.00 H new ATOM 229 N SER A 14 1.771 7.016 -3.511 1.00 0.00 N ATOM 230 CA SER A 14 0.788 7.183 -4.573 1.00 0.00 C ATOM 231 C SER A 14 0.621 5.891 -5.368 1.00 0.00 C ATOM 232 O SER A 14 -0.469 5.580 -5.848 1.00 0.00 O ATOM 233 CB SER A 14 1.203 8.325 -5.505 1.00 0.00 C ATOM 234 OG SER A 14 0.285 9.403 -5.432 1.00 0.00 O ATOM 0 H SER A 14 2.524 7.704 -3.524 1.00 0.00 H new ATOM 0 HA SER A 14 -0.170 7.430 -4.114 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.200 8.674 -5.236 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.259 7.960 -6.530 1.00 0.00 H new ATOM 0 HG SER A 14 0.573 10.120 -6.035 1.00 0.00 H new ATOM 239 N ASP A 15 1.716 5.147 -5.511 1.00 0.00 N ATOM 240 CA ASP A 15 1.704 3.893 -6.257 1.00 0.00 C ATOM 241 C ASP A 15 0.591 2.963 -5.781 1.00 0.00 C ATOM 242 O ASP A 15 0.018 2.214 -6.573 1.00 0.00 O ATOM 243 CB ASP A 15 3.057 3.190 -6.132 1.00 0.00 C ATOM 244 CG ASP A 15 3.514 2.579 -7.443 1.00 0.00 C ATOM 245 OD1 ASP A 15 3.342 3.231 -8.493 1.00 0.00 O ATOM 246 OD2 ASP A 15 4.042 1.448 -7.417 1.00 0.00 O ATOM 0 H ASP A 15 2.625 5.393 -5.118 1.00 0.00 H new ATOM 0 HA ASP A 15 1.515 4.135 -7.303 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.804 3.905 -5.787 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.989 2.409 -5.374 1.00 0.00 H new ATOM 251 N CYS A 16 0.298 2.998 -4.483 1.00 0.00 N ATOM 252 CA CYS A 16 -0.736 2.138 -3.909 1.00 0.00 C ATOM 253 C CYS A 16 -2.018 2.198 -4.728 1.00 0.00 C ATOM 254 O CYS A 16 -2.145 2.997 -5.655 1.00 0.00 O ATOM 255 CB CYS A 16 -1.019 2.518 -2.451 1.00 0.00 C ATOM 256 SG CYS A 16 -1.544 1.122 -1.398 1.00 0.00 S ATOM 0 H CYS A 16 0.760 3.610 -3.810 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.362 1.114 -3.933 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.121 2.963 -2.023 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.794 3.284 -2.431 1.00 0.00 H new ATOM 261 N LEU A 17 -2.961 1.337 -4.379 1.00 0.00 N ATOM 262 CA LEU A 17 -4.238 1.272 -5.079 1.00 0.00 C ATOM 263 C LEU A 17 -5.389 1.663 -4.161 1.00 0.00 C ATOM 264 O LEU A 17 -5.206 1.822 -2.954 1.00 0.00 O ATOM 265 CB LEU A 17 -4.468 -0.137 -5.630 1.00 0.00 C ATOM 266 CG LEU A 17 -4.523 -1.244 -4.574 1.00 0.00 C ATOM 267 CD1 LEU A 17 -5.958 -1.497 -4.141 1.00 0.00 C ATOM 268 CD2 LEU A 17 -3.892 -2.521 -5.109 1.00 0.00 C ATOM 0 H LEU A 17 -2.867 0.671 -3.613 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.204 1.981 -5.906 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.403 -0.143 -6.190 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.671 -0.369 -6.337 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.955 -0.919 -3.703 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.978 -2.287 -3.390 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.377 -0.584 -3.718 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.550 -1.802 -5.004 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.939 -3.298 -4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.433 -2.850 -5.996 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.851 -2.331 -5.369 1.00 0.00 H new ATOM 280 N ALA A 18 -6.575 1.820 -4.741 1.00 0.00 N ATOM 281 CA ALA A 18 -7.756 2.194 -3.975 1.00 0.00 C ATOM 282 C ALA A 18 -7.484 3.454 -3.145 1.00 0.00 C ATOM 283 O ALA A 18 -7.078 4.480 -3.689 1.00 0.00 O ATOM 284 CB ALA A 18 -8.198 1.028 -3.098 1.00 0.00 C ATOM 0 H ALA A 18 -6.742 1.694 -5.739 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.569 2.427 -4.663 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.082 1.316 -2.528 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.435 0.169 -3.726 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.394 0.764 -2.411 1.00 0.00 H new ATOM 290 N GLU A 19 -7.703 3.380 -1.832 1.00 0.00 N ATOM 291 CA GLU A 19 -7.470 4.522 -0.958 1.00 0.00 C ATOM 292 C GLU A 19 -6.490 4.161 0.155 1.00 0.00 C ATOM 293 O GLU A 19 -6.795 4.313 1.338 1.00 0.00 O ATOM 294 CB GLU A 19 -8.792 5.010 -0.362 1.00 0.00 C ATOM 295 CG GLU A 19 -8.916 6.524 -0.313 1.00 0.00 C ATOM 296 CD GLU A 19 -10.355 6.988 -0.202 1.00 0.00 C ATOM 297 OE1 GLU A 19 -11.252 6.260 -0.679 1.00 0.00 O ATOM 298 OE2 GLU A 19 -10.587 8.077 0.363 1.00 0.00 O ATOM 0 H GLU A 19 -8.040 2.544 -1.355 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.033 5.325 -1.552 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.617 4.605 -0.949 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.894 4.613 0.648 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.349 6.904 0.537 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.469 6.951 -1.211 1.00 0.00 H new ATOM 305 N CYS A 20 -5.307 3.686 -0.228 1.00 0.00 N ATOM 306 CA CYS A 20 -4.290 3.314 0.740 1.00 0.00 C ATOM 307 C CYS A 20 -2.950 3.921 0.350 1.00 0.00 C ATOM 308 O CYS A 20 -2.881 4.757 -0.550 1.00 0.00 O ATOM 309 CB CYS A 20 -4.176 1.791 0.836 1.00 0.00 C ATOM 310 SG CYS A 20 -4.901 1.091 2.354 1.00 0.00 S ATOM 0 H CYS A 20 -5.034 3.551 -1.201 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.580 3.701 1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.667 1.344 -0.029 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.124 1.511 0.785 1.00 0.00 H new ATOM 315 N VAL A 21 -1.890 3.503 1.025 1.00 0.00 N ATOM 316 CA VAL A 21 -0.566 4.023 0.730 1.00 0.00 C ATOM 317 C VAL A 21 0.462 2.906 0.596 1.00 0.00 C ATOM 318 O VAL A 21 0.255 1.787 1.063 1.00 0.00 O ATOM 319 CB VAL A 21 -0.097 5.019 1.810 1.00 0.00 C ATOM 320 CG1 VAL A 21 -1.074 6.178 1.925 1.00 0.00 C ATOM 321 CG2 VAL A 21 0.073 4.322 3.153 1.00 0.00 C ATOM 0 H VAL A 21 -1.921 2.811 1.774 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.645 4.544 -0.224 1.00 0.00 H new ATOM 0 HB VAL A 21 0.873 5.415 1.511 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.728 6.871 2.692 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.137 6.697 0.968 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.059 5.798 2.197 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.404 5.045 3.899 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.879 3.892 3.463 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.816 3.530 3.060 1.00 0.00 H new ATOM 331 N CYS A 22 1.570 3.238 -0.045 1.00 0.00 N ATOM 332 CA CYS A 22 2.665 2.296 -0.261 1.00 0.00 C ATOM 333 C CYS A 22 3.761 2.528 0.774 1.00 0.00 C ATOM 334 O CYS A 22 4.148 3.666 1.039 1.00 0.00 O ATOM 335 CB CYS A 22 3.233 2.455 -1.678 1.00 0.00 C ATOM 336 SG CYS A 22 2.279 1.590 -2.963 1.00 0.00 S ATOM 0 H CYS A 22 1.740 4.167 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 22 2.283 1.281 -0.152 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.275 3.516 -1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.258 2.084 -1.691 1.00 0.00 H new ATOM 341 N LEU A 23 4.246 1.444 1.373 1.00 0.00 N ATOM 342 CA LEU A 23 5.280 1.539 2.396 1.00 0.00 C ATOM 343 C LEU A 23 6.662 1.231 1.826 1.00 0.00 C ATOM 344 O LEU A 23 6.810 0.387 0.941 1.00 0.00 O ATOM 345 CB LEU A 23 4.960 0.593 3.552 1.00 0.00 C ATOM 346 CG LEU A 23 3.509 0.644 4.038 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.085 -0.702 4.604 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.333 1.740 5.078 1.00 0.00 C ATOM 0 H LEU A 23 3.940 0.493 1.168 1.00 0.00 H new ATOM 0 HA LEU A 23 5.296 2.565 2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.190 -0.427 3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.618 0.828 4.389 1.00 0.00 H new ATOM 0 HG LEU A 23 2.870 0.873 3.185 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.051 -0.644 4.944 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.171 -1.465 3.831 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.729 -0.963 5.444 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.296 1.762 5.412 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.984 1.542 5.929 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.593 2.703 4.639 1.00 0.00 H new ATOM 360 N GLU A 24 7.666 1.937 2.341 1.00 0.00 N ATOM 361 CA GLU A 24 9.046 1.771 1.893 1.00 0.00 C ATOM 362 C GLU A 24 9.513 0.322 2.006 1.00 0.00 C ATOM 363 O GLU A 24 10.122 -0.211 1.080 1.00 0.00 O ATOM 364 CB GLU A 24 9.974 2.678 2.700 1.00 0.00 C ATOM 365 CG GLU A 24 9.776 2.569 4.204 1.00 0.00 C ATOM 366 CD GLU A 24 9.748 3.921 4.889 1.00 0.00 C ATOM 367 OE1 GLU A 24 10.688 4.715 4.674 1.00 0.00 O ATOM 368 OE2 GLU A 24 8.786 4.187 5.640 1.00 0.00 O ATOM 0 H GLU A 24 7.547 2.635 3.075 1.00 0.00 H new ATOM 0 HA GLU A 24 9.083 2.051 0.840 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.008 2.432 2.459 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.813 3.712 2.395 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.842 2.044 4.406 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.579 1.967 4.630 1.00 0.00 H new ATOM 375 N HIS A 25 9.237 -0.313 3.142 1.00 0.00 N ATOM 376 CA HIS A 25 9.648 -1.697 3.351 1.00 0.00 C ATOM 377 C HIS A 25 9.101 -2.597 2.250 1.00 0.00 C ATOM 378 O HIS A 25 9.659 -3.656 1.965 1.00 0.00 O ATOM 379 CB HIS A 25 9.205 -2.203 4.727 1.00 0.00 C ATOM 380 CG HIS A 25 7.755 -1.984 5.024 1.00 0.00 C ATOM 381 ND1 HIS A 25 7.299 -0.962 5.828 1.00 0.00 N ATOM 382 CD2 HIS A 25 6.657 -2.677 4.640 1.00 0.00 C ATOM 383 CE1 HIS A 25 5.984 -1.037 5.928 1.00 0.00 C ATOM 384 NE2 HIS A 25 5.568 -2.069 5.216 1.00 0.00 N ATOM 0 H HIS A 25 8.735 0.105 3.925 1.00 0.00 H new ATOM 0 HA HIS A 25 10.737 -1.729 3.313 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.421 -3.269 4.797 1.00 0.00 H new ATOM 0 HB3 HIS A 25 9.800 -1.706 5.493 1.00 0.00 H new ATOM 0 HD1 HIS A 25 7.885 -0.258 6.276 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.640 -3.547 4.000 1.00 0.00 H new ATOM 0 HE1 HIS A 25 5.355 -0.368 6.496 1.00 0.00 H new ATOM 393 N GLY A 26 8.017 -2.158 1.619 1.00 0.00 N ATOM 394 CA GLY A 26 7.429 -2.926 0.541 1.00 0.00 C ATOM 395 C GLY A 26 6.085 -3.529 0.898 1.00 0.00 C ATOM 396 O GLY A 26 5.946 -4.750 0.955 1.00 0.00 O ATOM 0 H GLY A 26 7.537 -1.285 1.836 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.311 -2.283 -0.331 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.114 -3.725 0.258 1.00 0.00 H new ATOM 400 N TYR A 27 5.091 -2.672 1.122 1.00 0.00 N ATOM 401 CA TYR A 27 3.745 -3.127 1.461 1.00 0.00 C ATOM 402 C TYR A 27 2.747 -1.973 1.390 1.00 0.00 C ATOM 403 O TYR A 27 3.085 -0.829 1.690 1.00 0.00 O ATOM 404 CB TYR A 27 3.720 -3.745 2.862 1.00 0.00 C ATOM 405 CG TYR A 27 4.203 -5.178 2.913 1.00 0.00 C ATOM 406 CD1 TYR A 27 3.808 -6.101 1.953 1.00 0.00 C ATOM 407 CD2 TYR A 27 5.056 -5.606 3.923 1.00 0.00 C ATOM 408 CE1 TYR A 27 4.249 -7.409 1.997 1.00 0.00 C ATOM 409 CE2 TYR A 27 5.502 -6.913 3.973 1.00 0.00 C ATOM 410 CZ TYR A 27 5.095 -7.811 3.009 1.00 0.00 C ATOM 411 OH TYR A 27 5.536 -9.113 3.056 1.00 0.00 O ATOM 0 H TYR A 27 5.193 -1.658 1.075 1.00 0.00 H new ATOM 0 HA TYR A 27 3.457 -3.886 0.733 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.339 -3.140 3.525 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.702 -3.702 3.248 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.145 -5.791 1.159 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.375 -4.906 4.681 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.933 -8.114 1.242 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.166 -7.230 4.763 1.00 0.00 H new ATOM 0 HH TYR A 27 6.125 -9.231 3.830 1.00 0.00 H new ATOM 421 N CYS A 28 1.516 -2.285 0.994 1.00 0.00 N ATOM 422 CA CYS A 28 0.467 -1.273 0.887 1.00 0.00 C ATOM 423 C CYS A 28 -0.433 -1.300 2.119 1.00 0.00 C ATOM 424 O CYS A 28 -1.101 -2.298 2.391 1.00 0.00 O ATOM 425 CB CYS A 28 -0.376 -1.504 -0.371 1.00 0.00 C ATOM 426 SG CYS A 28 -0.102 -0.280 -1.694 1.00 0.00 S ATOM 0 H CYS A 28 1.220 -3.228 0.742 1.00 0.00 H new ATOM 0 HA CYS A 28 0.946 -0.296 0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.159 -2.498 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.430 -1.493 -0.095 1.00 0.00 H new ATOM 431 N GLY A 29 -0.446 -0.197 2.859 1.00 0.00 N ATOM 432 CA GLY A 29 -1.267 -0.114 4.052 1.00 0.00 C ATOM 433 C GLY A 29 -1.447 1.311 4.536 1.00 0.00 C ATOM 434 O GLY A 29 -2.035 2.122 3.788 1.00 0.00 O ATOM 435 OXT GLY A 29 -1.002 1.617 5.662 1.00 0.00 O ATOM 0 H GLY A 29 0.098 0.641 2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.244 -0.551 3.847 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.812 -0.708 4.844 1.00 0.00 H new TER 439 GLY A 29