USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=4 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 TRP N :NH3+ 154:sc= -0.137 (180deg=-0.191) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 47:sc= 0.119 USER MOD Single : A 23 LYS NZ :NH3+ -139:sc= -0.0356 (180deg=-0.667) USER MOD Single : A 27 SER OG : rot 180:sc= -0.0332 USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.453 5.806 -14.422 1.00 0.00 N ATOM 2 CA TRP A 1 1.969 6.644 -13.287 1.00 0.00 C ATOM 3 C TRP A 1 1.754 5.776 -12.046 1.00 0.00 C ATOM 4 O TRP A 1 1.709 4.564 -12.123 1.00 0.00 O ATOM 5 CB TRP A 1 0.640 7.231 -13.764 1.00 0.00 C ATOM 6 CG TRP A 1 0.818 8.681 -14.078 1.00 0.00 C ATOM 7 CD1 TRP A 1 -0.154 9.619 -14.001 1.00 0.00 C ATOM 8 CD2 TRP A 1 2.021 9.374 -14.519 1.00 0.00 C ATOM 9 NE1 TRP A 1 0.376 10.844 -14.365 1.00 0.00 N ATOM 10 CE2 TRP A 1 1.714 10.744 -14.693 1.00 0.00 C ATOM 11 CE3 TRP A 1 3.336 8.951 -14.781 1.00 0.00 C ATOM 12 CZ2 TRP A 1 2.676 11.662 -15.113 1.00 0.00 C ATOM 13 CZ3 TRP A 1 4.308 9.872 -15.204 1.00 0.00 C ATOM 14 CH2 TRP A 1 3.978 11.225 -15.370 1.00 0.00 C ATOM 0 H1 TRP A 1 2.186 6.253 -15.322 1.00 0.00 H new ATOM 0 H2 TRP A 1 3.488 5.718 -14.372 1.00 0.00 H new ATOM 0 H3 TRP A 1 2.022 4.861 -14.364 1.00 0.00 H new ATOM 0 HA TRP A 1 2.683 7.421 -13.014 1.00 0.00 H new ATOM 0 HB2 TRP A 1 0.291 6.697 -14.648 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -0.122 7.106 -12.995 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -1.177 9.441 -13.704 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -0.156 11.714 -14.388 1.00 0.00 H new ATOM 0 HE3 TRP A 1 3.600 7.911 -14.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 2.417 12.703 -15.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 5.315 9.537 -15.403 1.00 0.00 H new ATOM 0 HH2 TRP A 1 4.730 11.929 -15.696 1.00 0.00 H new ATOM 27 N LEU A 2 1.620 6.386 -10.902 1.00 0.00 N ATOM 28 CA LEU A 2 1.407 5.597 -9.658 1.00 0.00 C ATOM 29 C LEU A 2 0.058 4.875 -9.716 1.00 0.00 C ATOM 30 O LEU A 2 -0.035 3.751 -10.168 1.00 0.00 O ATOM 31 CB LEU A 2 1.426 6.627 -8.527 1.00 0.00 C ATOM 32 CG LEU A 2 2.762 6.540 -7.789 1.00 0.00 C ATOM 33 CD1 LEU A 2 3.478 7.890 -7.864 1.00 0.00 C ATOM 34 CD2 LEU A 2 2.508 6.177 -6.325 1.00 0.00 C ATOM 0 H LEU A 2 1.649 7.398 -10.775 1.00 0.00 H new ATOM 0 HA LEU A 2 2.168 4.829 -9.517 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.284 7.630 -8.930 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.603 6.442 -7.837 1.00 0.00 H new ATOM 0 HG LEU A 2 3.385 5.775 -8.252 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.430 7.827 -7.337 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.657 8.150 -8.907 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.858 8.657 -7.401 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.459 6.114 -5.796 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.885 6.943 -5.863 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.999 5.215 -6.272 1.00 0.00 H new ATOM 46 N GLY A 3 -0.989 5.512 -9.270 1.00 0.00 N ATOM 47 CA GLY A 3 -2.331 4.862 -9.309 1.00 0.00 C ATOM 48 C GLY A 3 -2.389 3.731 -8.280 1.00 0.00 C ATOM 49 O GLY A 3 -3.263 2.887 -8.321 1.00 0.00 O ATOM 0 H GLY A 3 -0.974 6.454 -8.880 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.108 5.597 -9.099 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.526 4.469 -10.307 1.00 0.00 H new ATOM 53 N CYS A 4 -1.468 3.703 -7.356 1.00 0.00 N ATOM 54 CA CYS A 4 -1.480 2.624 -6.329 1.00 0.00 C ATOM 55 C CYS A 4 -0.761 3.094 -5.063 1.00 0.00 C ATOM 56 O CYS A 4 0.044 4.004 -5.095 1.00 0.00 O ATOM 57 CB CYS A 4 -0.739 1.446 -6.967 1.00 0.00 C ATOM 58 SG CYS A 4 0.765 2.036 -7.783 1.00 0.00 S ATOM 0 H CYS A 4 -0.709 4.379 -7.268 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.493 2.348 -6.036 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.485 0.709 -6.205 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.384 0.947 -7.690 1.00 0.00 H new ATOM 63 N ALA A 5 -1.051 2.483 -3.949 1.00 0.00 N ATOM 64 CA ALA A 5 -0.393 2.895 -2.678 1.00 0.00 C ATOM 65 C ALA A 5 1.123 3.010 -2.875 1.00 0.00 C ATOM 66 O ALA A 5 1.699 2.362 -3.728 1.00 0.00 O ATOM 67 CB ALA A 5 -0.728 1.783 -1.683 1.00 0.00 C ATOM 0 H ALA A 5 -1.716 1.715 -3.863 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.737 3.869 -2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.278 2.012 -0.717 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.810 1.709 -1.571 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.335 0.835 -2.051 1.00 0.00 H new ATOM 73 N ARG A 6 1.773 3.834 -2.095 1.00 0.00 N ATOM 74 CA ARG A 6 3.250 3.994 -2.240 1.00 0.00 C ATOM 75 C ARG A 6 3.979 3.324 -1.072 1.00 0.00 C ATOM 76 O ARG A 6 3.400 2.572 -0.313 1.00 0.00 O ATOM 77 CB ARG A 6 3.491 5.505 -2.220 1.00 0.00 C ATOM 78 CG ARG A 6 2.680 6.170 -3.334 1.00 0.00 C ATOM 79 CD ARG A 6 2.040 7.458 -2.809 1.00 0.00 C ATOM 80 NE ARG A 6 0.574 7.197 -2.823 1.00 0.00 N ATOM 81 CZ ARG A 6 -0.259 8.170 -3.079 1.00 0.00 C ATOM 82 NH1 ARG A 6 0.143 9.410 -3.005 1.00 0.00 N ATOM 83 NH2 ARG A 6 -1.494 7.905 -3.407 1.00 0.00 N ATOM 0 H ARG A 6 1.345 4.403 -1.364 1.00 0.00 H new ATOM 0 HA ARG A 6 3.622 3.531 -3.154 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.204 5.916 -1.252 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.552 5.716 -2.354 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.326 6.393 -4.183 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.908 5.488 -3.691 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.389 7.690 -1.803 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.295 8.310 -3.439 1.00 0.00 H new ATOM 0 HE ARG A 6 0.221 6.259 -2.633 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.108 9.619 -2.747 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.507 10.170 -3.205 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.810 6.937 -3.464 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.143 8.666 -3.607 1.00 0.00 H new ATOM 97 N VAL A 7 5.246 3.599 -0.919 1.00 0.00 N ATOM 98 CA VAL A 7 6.017 2.991 0.201 1.00 0.00 C ATOM 99 C VAL A 7 5.948 3.898 1.429 1.00 0.00 C ATOM 100 O VAL A 7 6.948 4.404 1.897 1.00 0.00 O ATOM 101 CB VAL A 7 7.455 2.880 -0.310 1.00 0.00 C ATOM 102 CG1 VAL A 7 8.377 2.473 0.842 1.00 0.00 C ATOM 103 CG2 VAL A 7 7.522 1.821 -1.412 1.00 0.00 C ATOM 0 H VAL A 7 5.782 4.221 -1.524 1.00 0.00 H new ATOM 0 HA VAL A 7 5.623 2.019 0.496 1.00 0.00 H new ATOM 0 HB VAL A 7 7.774 3.843 -0.708 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.401 2.394 0.478 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.329 3.225 1.630 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.058 1.510 1.240 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.546 1.740 -1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.203 0.859 -1.012 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.865 2.108 -2.233 1.00 0.00 H new ATOM 113 N LYS A 8 4.772 4.098 1.953 1.00 0.00 N ATOM 114 CA LYS A 8 4.618 4.959 3.147 1.00 0.00 C ATOM 115 C LYS A 8 3.150 5.001 3.592 1.00 0.00 C ATOM 116 O LYS A 8 2.853 5.161 4.759 1.00 0.00 O ATOM 117 CB LYS A 8 5.095 6.346 2.713 1.00 0.00 C ATOM 118 CG LYS A 8 6.496 6.604 3.272 1.00 0.00 C ATOM 119 CD LYS A 8 7.360 7.270 2.198 1.00 0.00 C ATOM 120 CE LYS A 8 7.153 8.786 2.244 1.00 0.00 C ATOM 121 NZ LYS A 8 7.965 9.322 1.116 1.00 0.00 N ATOM 0 H LYS A 8 3.905 3.695 1.598 1.00 0.00 H new ATOM 0 HA LYS A 8 5.191 4.585 3.996 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.108 6.413 1.625 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.403 7.108 3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.436 7.243 4.153 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.951 5.666 3.589 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.411 7.031 2.361 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.095 6.886 1.213 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.100 9.044 2.129 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.481 9.200 3.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.873 10.357 1.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.964 9.067 1.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.626 8.916 0.221 1.00 0.00 H new ATOM 135 N GLU A 9 2.233 4.855 2.675 1.00 0.00 N ATOM 136 CA GLU A 9 0.789 4.882 3.054 1.00 0.00 C ATOM 137 C GLU A 9 0.370 3.538 3.631 1.00 0.00 C ATOM 138 O GLU A 9 0.946 2.508 3.343 1.00 0.00 O ATOM 139 CB GLU A 9 0.035 5.168 1.755 1.00 0.00 C ATOM 140 CG GLU A 9 -1.460 5.305 2.053 1.00 0.00 C ATOM 141 CD GLU A 9 -1.697 6.533 2.934 1.00 0.00 C ATOM 142 OE1 GLU A 9 -0.830 7.391 2.966 1.00 0.00 O ATOM 143 OE2 GLU A 9 -2.741 6.594 3.562 1.00 0.00 O ATOM 0 H GLU A 9 2.419 4.718 1.681 1.00 0.00 H new ATOM 0 HA GLU A 9 0.580 5.633 3.816 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.411 6.083 1.298 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.202 4.362 1.040 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.020 5.399 1.122 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.825 4.409 2.555 1.00 0.00 H new ATOM 150 N ALA A 10 -0.628 3.554 4.460 1.00 0.00 N ATOM 151 CA ALA A 10 -1.102 2.302 5.091 1.00 0.00 C ATOM 152 C ALA A 10 -2.192 1.649 4.235 1.00 0.00 C ATOM 153 O ALA A 10 -3.149 2.285 3.841 1.00 0.00 O ATOM 154 CB ALA A 10 -1.661 2.767 6.429 1.00 0.00 C ATOM 0 H ALA A 10 -1.142 4.393 4.730 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.318 1.553 5.201 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.042 1.909 6.982 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.871 3.249 7.006 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.470 3.477 6.258 1.00 0.00 H new ATOM 160 N CYS A 11 -2.052 0.384 3.941 1.00 0.00 N ATOM 161 CA CYS A 11 -3.080 -0.304 3.108 1.00 0.00 C ATOM 162 C CYS A 11 -3.847 -1.333 3.950 1.00 0.00 C ATOM 163 O CYS A 11 -3.270 -2.066 4.728 1.00 0.00 O ATOM 164 CB CYS A 11 -2.286 -0.969 1.968 1.00 0.00 C ATOM 165 SG CYS A 11 -1.789 -2.660 2.412 1.00 0.00 S ATOM 0 H CYS A 11 -1.272 -0.201 4.241 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.833 0.380 2.716 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.893 -0.991 1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.401 -0.374 1.743 1.00 0.00 H new ATOM 170 N GLY A 12 -5.141 -1.395 3.797 1.00 0.00 N ATOM 171 CA GLY A 12 -5.937 -2.379 4.584 1.00 0.00 C ATOM 172 C GLY A 12 -6.346 -3.543 3.680 1.00 0.00 C ATOM 173 O GLY A 12 -5.842 -3.684 2.584 1.00 0.00 O ATOM 0 H GLY A 12 -5.681 -0.808 3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.351 -2.747 5.426 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.823 -1.898 4.999 1.00 0.00 H new ATOM 177 N PRO A 13 -7.253 -4.340 4.174 1.00 0.00 N ATOM 178 CA PRO A 13 -7.744 -5.511 3.404 1.00 0.00 C ATOM 179 C PRO A 13 -8.621 -5.057 2.234 1.00 0.00 C ATOM 180 O PRO A 13 -8.353 -5.361 1.088 1.00 0.00 O ATOM 181 CB PRO A 13 -8.558 -6.297 4.427 1.00 0.00 C ATOM 182 CG PRO A 13 -8.978 -5.287 5.446 1.00 0.00 C ATOM 183 CD PRO A 13 -7.904 -4.231 5.485 1.00 0.00 C ATOM 0 HA PRO A 13 -6.940 -6.101 2.964 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.422 -6.772 3.963 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.963 -7.090 4.880 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.941 -4.849 5.182 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.098 -5.752 6.424 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.326 -3.238 5.640 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.199 -4.408 6.297 1.00 0.00 H new ATOM 191 N TRP A 14 -9.666 -4.335 2.516 1.00 0.00 N ATOM 192 CA TRP A 14 -10.565 -3.862 1.423 1.00 0.00 C ATOM 193 C TRP A 14 -10.349 -2.367 1.168 1.00 0.00 C ATOM 194 O TRP A 14 -11.290 -1.611 1.020 1.00 0.00 O ATOM 195 CB TRP A 14 -11.980 -4.116 1.942 1.00 0.00 C ATOM 196 CG TRP A 14 -12.601 -5.240 1.176 1.00 0.00 C ATOM 197 CD1 TRP A 14 -12.805 -6.488 1.658 1.00 0.00 C ATOM 198 CD2 TRP A 14 -13.101 -5.243 -0.192 1.00 0.00 C ATOM 199 NE1 TRP A 14 -13.401 -7.255 0.673 1.00 0.00 N ATOM 200 CE2 TRP A 14 -13.603 -6.534 -0.486 1.00 0.00 C ATOM 201 CE3 TRP A 14 -13.169 -4.261 -1.198 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -14.152 -6.839 -1.732 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -13.720 -4.566 -2.454 1.00 0.00 C ATOM 204 CH2 TRP A 14 -14.212 -5.852 -2.719 1.00 0.00 C ATOM 0 H TRP A 14 -9.939 -4.050 3.456 1.00 0.00 H new ATOM 0 HA TRP A 14 -10.375 -4.375 0.480 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -11.950 -4.359 3.004 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -12.584 -3.214 1.838 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -12.545 -6.829 2.649 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -13.660 -8.235 0.789 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -12.795 -3.267 -1.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -14.528 -7.831 -1.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -13.765 -3.806 -3.220 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -14.637 -6.079 -3.685 1.00 0.00 H new ATOM 215 N GLU A 15 -9.118 -1.933 1.122 1.00 0.00 N ATOM 216 CA GLU A 15 -8.847 -0.485 0.882 1.00 0.00 C ATOM 217 C GLU A 15 -8.368 -0.260 -0.554 1.00 0.00 C ATOM 218 O GLU A 15 -9.150 -0.004 -1.448 1.00 0.00 O ATOM 219 CB GLU A 15 -7.743 -0.122 1.876 1.00 0.00 C ATOM 220 CG GLU A 15 -8.348 0.064 3.268 1.00 0.00 C ATOM 221 CD GLU A 15 -8.193 1.523 3.703 1.00 0.00 C ATOM 222 OE1 GLU A 15 -8.662 2.389 2.983 1.00 0.00 O ATOM 223 OE2 GLU A 15 -7.607 1.750 4.749 1.00 0.00 O ATOM 0 H GLU A 15 -8.290 -2.517 1.240 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.739 0.127 1.015 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.987 -0.907 1.899 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.242 0.793 1.561 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.402 -0.213 3.258 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.852 -0.594 3.982 1.00 0.00 H new ATOM 230 N TRP A 16 -7.086 -0.348 -0.779 1.00 0.00 N ATOM 231 CA TRP A 16 -6.548 -0.135 -2.157 1.00 0.00 C ATOM 232 C TRP A 16 -5.322 -1.025 -2.384 1.00 0.00 C ATOM 233 O TRP A 16 -4.524 -1.222 -1.490 1.00 0.00 O ATOM 234 CB TRP A 16 -6.154 1.351 -2.234 1.00 0.00 C ATOM 235 CG TRP A 16 -5.732 1.853 -0.886 1.00 0.00 C ATOM 236 CD1 TRP A 16 -4.608 1.480 -0.233 1.00 0.00 C ATOM 237 CD2 TRP A 16 -6.412 2.807 -0.019 1.00 0.00 C ATOM 238 NE1 TRP A 16 -4.554 2.145 0.980 1.00 0.00 N ATOM 239 CE2 TRP A 16 -5.642 2.974 1.157 1.00 0.00 C ATOM 240 CE3 TRP A 16 -7.609 3.537 -0.138 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -6.047 3.834 2.179 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -8.019 4.403 0.890 1.00 0.00 C ATOM 243 CH2 TRP A 16 -7.238 4.551 2.045 1.00 0.00 C ATOM 0 H TRP A 16 -6.385 -0.558 -0.069 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.283 -0.390 -2.921 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.341 1.481 -2.948 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -6.996 1.938 -2.600 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -3.873 0.778 -0.598 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.802 2.035 1.660 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -8.216 3.431 -1.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -5.443 3.944 3.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -8.940 4.957 0.790 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -7.557 5.219 2.831 1.00 0.00 H new ATOM 254 N PRO A 17 -5.217 -1.532 -3.582 1.00 0.00 N ATOM 255 CA PRO A 17 -4.076 -2.412 -3.940 1.00 0.00 C ATOM 256 C PRO A 17 -2.785 -1.597 -4.059 1.00 0.00 C ATOM 257 O PRO A 17 -2.753 -0.552 -4.678 1.00 0.00 O ATOM 258 CB PRO A 17 -4.483 -2.993 -5.291 1.00 0.00 C ATOM 259 CG PRO A 17 -5.443 -2.000 -5.866 1.00 0.00 C ATOM 260 CD PRO A 17 -6.139 -1.335 -4.706 1.00 0.00 C ATOM 0 HA PRO A 17 -3.877 -3.181 -3.194 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.618 -3.127 -5.940 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.949 -3.972 -5.176 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.918 -1.263 -6.474 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.165 -2.494 -6.517 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -6.314 -0.276 -4.899 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.111 -1.788 -4.510 1.00 0.00 H new ATOM 268 N CYS A 18 -1.721 -2.070 -3.469 1.00 0.00 N ATOM 269 CA CYS A 18 -0.430 -1.326 -3.547 1.00 0.00 C ATOM 270 C CYS A 18 0.236 -1.569 -4.903 1.00 0.00 C ATOM 271 O CYS A 18 -0.014 -2.562 -5.554 1.00 0.00 O ATOM 272 CB CYS A 18 0.427 -1.902 -2.422 1.00 0.00 C ATOM 273 SG CYS A 18 1.578 -0.636 -1.838 1.00 0.00 S ATOM 0 H CYS A 18 -1.689 -2.939 -2.936 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.567 -0.249 -3.446 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.207 -2.239 -1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.977 -2.773 -2.778 1.00 0.00 H new ATOM 278 N CYS A 19 1.086 -0.676 -5.334 1.00 0.00 N ATOM 279 CA CYS A 19 1.761 -0.878 -6.649 1.00 0.00 C ATOM 280 C CYS A 19 2.346 -2.293 -6.718 1.00 0.00 C ATOM 281 O CYS A 19 2.844 -2.816 -5.740 1.00 0.00 O ATOM 282 CB CYS A 19 2.879 0.166 -6.706 1.00 0.00 C ATOM 283 SG CYS A 19 2.201 1.812 -6.383 1.00 0.00 S ATOM 0 H CYS A 19 1.341 0.178 -4.838 1.00 0.00 H new ATOM 0 HA CYS A 19 1.071 -0.767 -7.485 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.648 -0.071 -5.970 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.358 0.146 -7.685 1.00 0.00 H new ATOM 288 N SER A 20 2.289 -2.919 -7.862 1.00 0.00 N ATOM 289 CA SER A 20 2.843 -4.301 -7.983 1.00 0.00 C ATOM 290 C SER A 20 4.333 -4.303 -7.637 1.00 0.00 C ATOM 291 O SER A 20 5.125 -3.614 -8.249 1.00 0.00 O ATOM 292 CB SER A 20 2.629 -4.689 -9.445 1.00 0.00 C ATOM 293 OG SER A 20 2.757 -3.532 -10.260 1.00 0.00 O ATOM 0 H SER A 20 1.884 -2.536 -8.716 1.00 0.00 H new ATOM 0 HA SER A 20 2.358 -5.002 -7.303 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.358 -5.442 -9.744 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.642 -5.132 -9.575 1.00 0.00 H new ATOM 0 HG SER A 20 3.558 -3.033 -9.996 1.00 0.00 H new ATOM 299 N GLY A 21 4.718 -5.073 -6.659 1.00 0.00 N ATOM 300 CA GLY A 21 6.153 -5.121 -6.267 1.00 0.00 C ATOM 301 C GLY A 21 6.297 -4.653 -4.820 1.00 0.00 C ATOM 302 O GLY A 21 7.369 -4.295 -4.376 1.00 0.00 O ATOM 0 H GLY A 21 4.099 -5.673 -6.113 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.537 -6.136 -6.373 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.744 -4.486 -6.927 1.00 0.00 H new ATOM 306 N LEU A 22 5.223 -4.652 -4.078 1.00 0.00 N ATOM 307 CA LEU A 22 5.301 -4.206 -2.656 1.00 0.00 C ATOM 308 C LEU A 22 4.495 -5.147 -1.759 1.00 0.00 C ATOM 309 O LEU A 22 3.791 -6.020 -2.228 1.00 0.00 O ATOM 310 CB LEU A 22 4.690 -2.805 -2.641 1.00 0.00 C ATOM 311 CG LEU A 22 5.664 -1.814 -3.276 1.00 0.00 C ATOM 312 CD1 LEU A 22 4.902 -0.895 -4.230 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.325 -0.973 -2.182 1.00 0.00 C ATOM 0 H LEU A 22 4.297 -4.940 -4.393 1.00 0.00 H new ATOM 0 HA LEU A 22 6.325 -4.209 -2.283 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.746 -2.803 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.467 -2.506 -1.617 1.00 0.00 H new ATOM 0 HG LEU A 22 6.430 -2.360 -3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.595 -0.187 -4.684 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.429 -1.492 -5.010 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.137 -0.350 -3.677 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.020 -0.266 -2.636 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.560 -0.426 -1.631 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.867 -1.626 -1.498 1.00 0.00 H new ATOM 325 N LYS A 23 4.596 -4.974 -0.472 1.00 0.00 N ATOM 326 CA LYS A 23 3.845 -5.850 0.463 1.00 0.00 C ATOM 327 C LYS A 23 3.615 -5.127 1.792 1.00 0.00 C ATOM 328 O LYS A 23 4.545 -4.840 2.520 1.00 0.00 O ATOM 329 CB LYS A 23 4.748 -7.061 0.667 1.00 0.00 C ATOM 330 CG LYS A 23 3.903 -8.330 0.626 1.00 0.00 C ATOM 331 CD LYS A 23 3.697 -8.848 2.050 1.00 0.00 C ATOM 332 CE LYS A 23 2.750 -10.050 2.025 1.00 0.00 C ATOM 333 NZ LYS A 23 1.405 -9.472 1.751 1.00 0.00 N ATOM 0 H LYS A 23 5.170 -4.259 -0.026 1.00 0.00 H new ATOM 0 HA LYS A 23 2.864 -6.127 0.077 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.513 -7.094 -0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.267 -6.986 1.623 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.940 -8.124 0.159 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.396 -9.089 0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.654 -9.135 2.486 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.284 -8.059 2.679 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.038 -10.764 1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.764 -10.584 2.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.695 -9.949 2.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.413 -8.456 1.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.167 -9.607 0.748 1.00 0.00 H new ATOM 347 N CYS A 24 2.387 -4.834 2.119 1.00 0.00 N ATOM 348 CA CYS A 24 2.115 -4.137 3.407 1.00 0.00 C ATOM 349 C CYS A 24 2.763 -4.915 4.555 1.00 0.00 C ATOM 350 O CYS A 24 2.166 -5.800 5.135 1.00 0.00 O ATOM 351 CB CYS A 24 0.592 -4.137 3.547 1.00 0.00 C ATOM 352 SG CYS A 24 -0.032 -2.444 3.386 1.00 0.00 S ATOM 0 H CYS A 24 1.565 -5.045 1.554 1.00 0.00 H new ATOM 0 HA CYS A 24 2.519 -3.125 3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.146 -4.774 2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.305 -4.551 4.514 1.00 0.00 H new ATOM 357 N ASP A 25 3.987 -4.597 4.878 1.00 0.00 N ATOM 358 CA ASP A 25 4.683 -5.322 5.980 1.00 0.00 C ATOM 359 C ASP A 25 4.231 -4.785 7.340 1.00 0.00 C ATOM 360 O ASP A 25 4.941 -4.055 8.001 1.00 0.00 O ATOM 361 CB ASP A 25 6.171 -5.044 5.751 1.00 0.00 C ATOM 362 CG ASP A 25 7.003 -5.737 6.833 1.00 0.00 C ATOM 363 OD1 ASP A 25 6.612 -5.675 7.987 1.00 0.00 O ATOM 364 OD2 ASP A 25 8.020 -6.318 6.489 1.00 0.00 O ATOM 0 H ASP A 25 4.536 -3.866 4.426 1.00 0.00 H new ATOM 0 HA ASP A 25 4.463 -6.390 5.980 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.469 -5.402 4.766 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.356 -3.970 5.770 1.00 0.00 H new ATOM 369 N GLY A 26 3.049 -5.142 7.762 1.00 0.00 N ATOM 370 CA GLY A 26 2.549 -4.656 9.078 1.00 0.00 C ATOM 371 C GLY A 26 1.404 -3.671 8.853 1.00 0.00 C ATOM 372 O GLY A 26 0.292 -3.884 9.293 1.00 0.00 O ATOM 0 H GLY A 26 2.408 -5.750 7.252 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.207 -5.496 9.682 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.355 -4.173 9.630 1.00 0.00 H new ATOM 376 N SER A 27 1.669 -2.594 8.172 1.00 0.00 N ATOM 377 CA SER A 27 0.598 -1.592 7.915 1.00 0.00 C ATOM 378 C SER A 27 0.986 -0.696 6.737 1.00 0.00 C ATOM 379 O SER A 27 0.155 -0.297 5.947 1.00 0.00 O ATOM 380 CB SER A 27 0.501 -0.776 9.204 1.00 0.00 C ATOM 381 OG SER A 27 1.698 -0.939 9.954 1.00 0.00 O ATOM 0 H SER A 27 2.582 -2.363 7.781 1.00 0.00 H new ATOM 0 HA SER A 27 -0.353 -2.059 7.658 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.345 0.277 8.970 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.357 -1.103 9.791 1.00 0.00 H new ATOM 0 HG SER A 27 1.640 -0.416 10.781 1.00 0.00 H new ATOM 387 N GLU A 28 2.245 -0.379 6.617 1.00 0.00 N ATOM 388 CA GLU A 28 2.690 0.493 5.492 1.00 0.00 C ATOM 389 C GLU A 28 3.224 -0.358 4.339 1.00 0.00 C ATOM 390 O GLU A 28 3.782 -1.418 4.542 1.00 0.00 O ATOM 391 CB GLU A 28 3.805 1.359 6.078 1.00 0.00 C ATOM 392 CG GLU A 28 3.298 2.061 7.339 1.00 0.00 C ATOM 393 CD GLU A 28 4.479 2.669 8.098 1.00 0.00 C ATOM 394 OE1 GLU A 28 5.546 2.078 8.066 1.00 0.00 O ATOM 395 OE2 GLU A 28 4.296 3.715 8.699 1.00 0.00 O ATOM 0 H GLU A 28 2.985 -0.685 7.248 1.00 0.00 H new ATOM 0 HA GLU A 28 1.874 1.094 5.091 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.672 0.742 6.316 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.130 2.097 5.344 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.585 2.840 7.072 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.770 1.351 7.976 1.00 0.00 H new ATOM 402 N CYS A 29 3.059 0.099 3.128 1.00 0.00 N ATOM 403 CA CYS A 29 3.558 -0.683 1.962 1.00 0.00 C ATOM 404 C CYS A 29 5.089 -0.683 1.942 1.00 0.00 C ATOM 405 O CYS A 29 5.719 0.355 1.915 1.00 0.00 O ATOM 406 CB CYS A 29 3.004 0.043 0.737 1.00 0.00 C ATOM 407 SG CYS A 29 1.500 -0.789 0.174 1.00 0.00 S ATOM 0 H CYS A 29 2.600 0.980 2.896 1.00 0.00 H new ATOM 0 HA CYS A 29 3.243 -1.726 1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.787 1.082 0.984 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.747 0.053 -0.060 1.00 0.00 H new ATOM 412 N HIS A 30 5.691 -1.841 1.955 1.00 0.00 N ATOM 413 CA HIS A 30 7.180 -1.908 1.938 1.00 0.00 C ATOM 414 C HIS A 30 7.668 -2.577 0.650 1.00 0.00 C ATOM 415 O HIS A 30 6.885 -3.121 -0.100 1.00 0.00 O ATOM 416 CB HIS A 30 7.550 -2.759 3.152 1.00 0.00 C ATOM 417 CG HIS A 30 7.849 -1.863 4.321 1.00 0.00 C ATOM 418 ND1 HIS A 30 8.920 -2.090 5.171 1.00 0.00 N ATOM 419 CD2 HIS A 30 7.227 -0.735 4.795 1.00 0.00 C ATOM 420 CE1 HIS A 30 8.910 -1.120 6.103 1.00 0.00 C ATOM 421 NE2 HIS A 30 7.899 -0.267 5.920 1.00 0.00 N ATOM 0 H HIS A 30 5.216 -2.743 1.977 1.00 0.00 H new ATOM 0 HA HIS A 30 7.637 -0.919 1.975 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.731 -3.435 3.399 1.00 0.00 H new ATOM 0 HB3 HIS A 30 8.417 -3.379 2.924 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.349 -0.280 4.361 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.632 -1.041 6.902 1.00 0.00 H new ATOM 0 HE2 HIS A 30 7.669 0.551 6.484 1.00 0.00 H new ATOM 429 N PRO A 31 8.953 -2.515 0.440 1.00 0.00 N ATOM 430 CA PRO A 31 9.557 -3.130 -0.764 1.00 0.00 C ATOM 431 C PRO A 31 9.608 -4.652 -0.612 1.00 0.00 C ATOM 432 O PRO A 31 9.690 -5.172 0.484 1.00 0.00 O ATOM 433 CB PRO A 31 10.963 -2.540 -0.800 1.00 0.00 C ATOM 434 CG PRO A 31 11.268 -2.166 0.617 1.00 0.00 C ATOM 435 CD PRO A 31 9.954 -1.872 1.297 1.00 0.00 C ATOM 0 HA PRO A 31 8.995 -2.932 -1.677 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.684 -3.264 -1.180 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.008 -1.670 -1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.790 -2.977 1.124 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.922 -1.295 0.652 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.930 -2.276 2.309 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.779 -0.799 1.378 1.00 0.00 H new ATOM 443 N GLN A 32 9.559 -5.369 -1.699 1.00 0.00 N ATOM 444 CA GLN A 32 9.605 -6.857 -1.612 1.00 0.00 C ATOM 445 C GLN A 32 10.654 -7.298 -0.587 1.00 0.00 C ATOM 446 O GLN A 32 11.683 -6.647 -0.505 1.00 0.00 O ATOM 447 CB GLN A 32 9.999 -7.323 -3.013 1.00 0.00 C ATOM 448 CG GLN A 32 9.660 -8.806 -3.170 1.00 0.00 C ATOM 449 CD GLN A 32 10.174 -9.303 -4.521 1.00 0.00 C ATOM 450 OE1 GLN A 32 9.550 -9.085 -5.540 1.00 0.00 O ATOM 451 NE2 GLN A 32 11.295 -9.968 -4.573 1.00 0.00 N ATOM 452 OXT GLN A 32 10.412 -8.280 0.095 1.00 0.00 O ATOM 0 H GLN A 32 9.489 -4.991 -2.644 1.00 0.00 H new ATOM 0 HA GLN A 32 8.653 -7.280 -1.293 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.471 -6.737 -3.765 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.065 -7.163 -3.175 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.112 -9.381 -2.362 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.582 -8.953 -3.102 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.819 -10.151 -3.718 1.00 0.00 H new ATOM 0 HE22 GLN A 32 11.647 -10.305 -5.469 1.00 0.00 H new TER 461 GLN A 32