USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 240 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.883 K(o=0.88,f=-0.2) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 2.29 K(o=2.3,f=-6.9!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0266 USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0851) USER MOD Single : A 21 MET CE :methyl 171:sc= -0.988 (180deg=-1.13) USER MOD Single : A 28 LYS NZ :NH3+ -163:sc= 1.47 (180deg=1.18) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 -0.378 -5.066 0.019 1.00 0.00 N ATOM 25 CA TYR A 3 -1.365 -4.395 -0.839 1.00 0.00 C ATOM 26 C TYR A 3 -2.232 -3.379 -0.086 1.00 0.00 C ATOM 27 O TYR A 3 -2.097 -3.252 1.131 1.00 0.00 O ATOM 28 CB TYR A 3 -2.197 -5.418 -1.641 1.00 0.00 C ATOM 29 CG TYR A 3 -1.450 -6.156 -2.734 1.00 0.00 C ATOM 30 CD1 TYR A 3 -1.058 -7.495 -2.535 1.00 0.00 C ATOM 31 CD2 TYR A 3 -1.172 -5.519 -3.960 1.00 0.00 C ATOM 32 CE1 TYR A 3 -0.408 -8.200 -3.564 1.00 0.00 C ATOM 33 CE2 TYR A 3 -0.534 -6.228 -4.995 1.00 0.00 C ATOM 34 CZ TYR A 3 -0.167 -7.576 -4.804 1.00 0.00 C ATOM 35 OH TYR A 3 0.429 -8.272 -5.806 1.00 0.00 O ATOM 0 HA TYR A 3 -0.803 -3.802 -1.560 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.606 -6.151 -0.946 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.043 -4.899 -2.091 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.257 -7.980 -1.591 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.449 -4.485 -4.106 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.093 -9.221 -3.403 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -0.326 -5.740 -5.935 1.00 0.00 H new ATOM 0 HH TYR A 3 0.521 -7.697 -6.594 1.00 0.00 H new ATOM 45 N CYS A 4 -3.163 -2.710 -0.774 1.00 0.00 N ATOM 46 CA CYS A 4 -4.118 -1.808 -0.129 1.00 0.00 C ATOM 47 C CYS A 4 -5.580 -2.006 -0.573 1.00 0.00 C ATOM 48 O CYS A 4 -6.396 -2.483 0.214 1.00 0.00 O ATOM 49 CB CYS A 4 -3.620 -0.351 -0.170 1.00 0.00 C ATOM 50 SG CYS A 4 -2.510 0.203 -1.504 1.00 0.00 S ATOM 0 H CYS A 4 -3.274 -2.779 -1.786 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.156 -2.088 0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.501 0.291 -0.196 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.112 -0.157 0.774 1.00 0.00 H new ATOM 55 N GLN A 5 -5.926 -1.726 -1.833 1.00 0.00 N ATOM 56 CA GLN A 5 -7.307 -1.838 -2.339 1.00 0.00 C ATOM 57 C GLN A 5 -7.878 -3.264 -2.244 1.00 0.00 C ATOM 58 O GLN A 5 -9.048 -3.448 -1.907 1.00 0.00 O ATOM 59 CB GLN A 5 -7.354 -1.228 -3.753 1.00 0.00 C ATOM 60 CG GLN A 5 -8.392 -1.780 -4.740 1.00 0.00 C ATOM 61 CD GLN A 5 -7.943 -3.038 -5.482 1.00 0.00 C ATOM 62 OE1 GLN A 5 -8.533 -4.096 -5.327 1.00 0.00 O ATOM 63 NE2 GLN A 5 -6.805 -3.048 -6.142 1.00 0.00 N ATOM 0 H GLN A 5 -5.257 -1.414 -2.537 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.977 -1.268 -1.696 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.528 -0.157 -3.649 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.368 -1.349 -4.202 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.311 -2.000 -4.198 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.630 -1.006 -5.470 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.291 -2.179 -6.286 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.436 -3.925 -6.510 1.00 0.00 H new ATOM 72 N LYS A 6 -7.022 -4.276 -2.415 1.00 0.00 N ATOM 73 CA LYS A 6 -7.388 -5.680 -2.220 1.00 0.00 C ATOM 74 C LYS A 6 -7.601 -6.067 -0.743 1.00 0.00 C ATOM 75 O LYS A 6 -8.286 -7.055 -0.496 1.00 0.00 O ATOM 76 CB LYS A 6 -6.337 -6.553 -2.937 1.00 0.00 C ATOM 77 CG LYS A 6 -6.613 -8.059 -2.811 1.00 0.00 C ATOM 78 CD LYS A 6 -5.826 -8.895 -3.829 1.00 0.00 C ATOM 79 CE LYS A 6 -6.066 -10.374 -3.514 1.00 0.00 C ATOM 80 NZ LYS A 6 -5.533 -11.280 -4.554 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.050 -4.142 -2.694 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.367 -5.856 -2.665 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.309 -6.283 -3.993 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.351 -6.335 -2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.358 -8.387 -1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.679 -8.241 -2.945 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.150 -8.664 -4.844 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.763 -8.661 -3.773 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.603 -10.616 -2.557 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.136 -10.547 -3.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.725 -12.267 -4.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.992 -11.072 -5.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.507 -11.139 -4.644 1.00 0.00 H new ATOM 94 N TRP A 7 -7.066 -5.315 0.230 1.00 0.00 N ATOM 95 CA TRP A 7 -6.706 -5.865 1.548 1.00 0.00 C ATOM 96 C TRP A 7 -6.896 -4.822 2.682 1.00 0.00 C ATOM 97 O TRP A 7 -5.951 -4.437 3.368 1.00 0.00 O ATOM 98 CB TRP A 7 -5.253 -6.404 1.424 1.00 0.00 C ATOM 99 CG TRP A 7 -4.858 -7.651 2.173 1.00 0.00 C ATOM 100 CD1 TRP A 7 -5.632 -8.395 3.000 1.00 0.00 C ATOM 101 CD2 TRP A 7 -3.576 -8.362 2.107 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.927 -9.496 3.440 1.00 0.00 N ATOM 103 CE2 TRP A 7 -3.662 -9.540 2.906 1.00 0.00 C ATOM 104 CE3 TRP A 7 -2.343 -8.137 1.451 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -2.596 -10.443 3.044 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -1.274 -9.050 1.556 1.00 0.00 C ATOM 107 CH2 TRP A 7 -1.398 -10.206 2.347 1.00 0.00 C ATOM 0 H TRP A 7 -6.872 -4.319 0.129 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.369 -6.681 1.833 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.060 -6.583 0.366 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.581 -5.606 1.740 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -6.650 -8.161 3.274 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -5.300 -10.193 4.084 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.218 -7.245 0.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.695 -11.311 3.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -0.353 -8.860 1.025 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.579 -10.907 2.419 1.00 0.00 H new ATOM 118 N MET A 8 -8.138 -4.370 2.910 1.00 0.00 N ATOM 119 CA MET A 8 -8.601 -3.688 4.143 1.00 0.00 C ATOM 120 C MET A 8 -7.820 -2.435 4.618 1.00 0.00 C ATOM 121 O MET A 8 -7.702 -2.180 5.815 1.00 0.00 O ATOM 122 CB MET A 8 -8.875 -4.715 5.261 1.00 0.00 C ATOM 123 CG MET A 8 -10.024 -5.648 4.861 1.00 0.00 C ATOM 124 SD MET A 8 -10.725 -6.628 6.211 1.00 0.00 S ATOM 125 CE MET A 8 -12.347 -6.972 5.480 1.00 0.00 C ATOM 0 H MET A 8 -8.881 -4.470 2.219 1.00 0.00 H new ATOM 0 HA MET A 8 -9.541 -3.220 3.849 1.00 0.00 H new ATOM 0 HB2 MET A 8 -7.975 -5.299 5.456 1.00 0.00 H new ATOM 0 HB3 MET A 8 -9.125 -4.196 6.187 1.00 0.00 H new ATOM 0 HG2 MET A 8 -10.819 -5.049 4.417 1.00 0.00 H new ATOM 0 HG3 MET A 8 -9.667 -6.328 4.087 1.00 0.00 H new ATOM 0 HE1 MET A 8 -12.937 -7.574 6.171 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.865 -6.033 5.284 1.00 0.00 H new ATOM 0 HE3 MET A 8 -12.216 -7.516 4.544 1.00 0.00 H new ATOM 135 N GLN A 9 -7.328 -1.614 3.685 1.00 0.00 N ATOM 136 CA GLN A 9 -6.358 -0.515 3.900 1.00 0.00 C ATOM 137 C GLN A 9 -6.766 0.739 4.721 1.00 0.00 C ATOM 138 O GLN A 9 -6.105 1.772 4.583 1.00 0.00 O ATOM 139 CB GLN A 9 -5.858 -0.068 2.522 1.00 0.00 C ATOM 140 CG GLN A 9 -6.958 0.619 1.687 1.00 0.00 C ATOM 141 CD GLN A 9 -6.529 1.962 1.121 1.00 0.00 C ATOM 142 OE1 GLN A 9 -6.219 2.068 -0.055 1.00 0.00 O ATOM 143 NE2 GLN A 9 -6.248 2.930 1.965 1.00 0.00 N ATOM 0 H GLN A 9 -7.604 -1.695 2.707 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.610 -0.967 4.552 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.021 0.618 2.648 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.481 -0.934 1.978 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.246 -0.038 0.867 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.842 0.760 2.309 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.507 2.841 2.948 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.771 3.770 1.637 1.00 0.00 H new ATOM 152 N THR A 10 -7.830 0.712 5.527 1.00 0.00 N ATOM 153 CA THR A 10 -8.057 1.702 6.609 1.00 0.00 C ATOM 154 C THR A 10 -7.937 3.166 6.150 1.00 0.00 C ATOM 155 O THR A 10 -7.013 3.886 6.542 1.00 0.00 O ATOM 156 CB THR A 10 -7.127 1.365 7.790 1.00 0.00 C ATOM 157 OG1 THR A 10 -7.203 -0.021 8.040 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.526 2.025 9.098 1.00 0.00 C ATOM 0 H THR A 10 -8.564 0.008 5.457 1.00 0.00 H new ATOM 0 HA THR A 10 -9.095 1.621 6.933 1.00 0.00 H new ATOM 0 HB THR A 10 -6.138 1.719 7.498 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.614 -0.251 8.789 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.822 1.738 9.880 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.513 3.108 8.978 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.529 1.703 9.377 1.00 0.00 H new ATOM 166 N CYS A 11 -8.789 3.575 5.204 1.00 0.00 N ATOM 167 CA CYS A 11 -8.639 4.831 4.463 1.00 0.00 C ATOM 168 C CYS A 11 -9.205 6.051 5.217 1.00 0.00 C ATOM 169 O CYS A 11 -10.187 6.665 4.803 1.00 0.00 O ATOM 170 CB CYS A 11 -9.184 4.655 3.041 1.00 0.00 C ATOM 171 SG CYS A 11 -8.543 5.887 1.879 1.00 0.00 S ATOM 0 H CYS A 11 -9.611 3.037 4.929 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.577 5.063 4.377 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.930 3.658 2.681 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.272 4.718 3.065 1.00 0.00 H new ATOM 176 N ASP A 12 -8.640 6.350 6.384 1.00 0.00 N ATOM 177 CA ASP A 12 -8.895 7.604 7.095 1.00 0.00 C ATOM 178 C ASP A 12 -8.440 8.854 6.323 1.00 0.00 C ATOM 179 O ASP A 12 -7.636 8.748 5.396 1.00 0.00 O ATOM 180 CB ASP A 12 -8.265 7.544 8.487 1.00 0.00 C ATOM 181 CG ASP A 12 -8.979 6.555 9.406 1.00 0.00 C ATOM 182 OD1 ASP A 12 -10.100 6.886 9.862 1.00 0.00 O ATOM 183 OD2 ASP A 12 -8.417 5.467 9.676 1.00 0.00 O1- ATOM 0 H ASP A 12 -7.990 5.729 6.866 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.976 7.706 7.190 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.217 7.260 8.397 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -8.289 8.537 8.937 1.00 0.00 H new ATOM 188 N SER A 13 -8.849 10.054 6.745 1.00 0.00 N ATOM 189 CA SER A 13 -8.495 11.327 6.081 1.00 0.00 C ATOM 190 C SER A 13 -7.001 11.589 5.852 1.00 0.00 C ATOM 191 O SER A 13 -6.652 12.317 4.923 1.00 0.00 O ATOM 192 CB SER A 13 -9.093 12.520 6.835 1.00 0.00 C ATOM 193 OG SER A 13 -9.092 12.317 8.242 1.00 0.00 O ATOM 0 H SER A 13 -9.442 10.178 7.566 1.00 0.00 H new ATOM 0 HA SER A 13 -8.928 11.216 5.087 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.525 13.420 6.598 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.114 12.689 6.494 1.00 0.00 H new ATOM 0 HG SER A 13 -9.479 13.100 8.686 1.00 0.00 H new ATOM 199 N GLU A 14 -6.113 11.012 6.667 1.00 0.00 N ATOM 200 CA GLU A 14 -4.653 11.134 6.518 1.00 0.00 C ATOM 201 C GLU A 14 -3.971 9.950 5.797 1.00 0.00 C ATOM 202 O GLU A 14 -2.736 9.935 5.679 1.00 0.00 O ATOM 203 CB GLU A 14 -4.001 11.427 7.879 1.00 0.00 C ATOM 204 CG GLU A 14 -4.141 10.277 8.883 1.00 0.00 C ATOM 205 CD GLU A 14 -4.056 10.793 10.320 1.00 0.00 C ATOM 206 OE1 GLU A 14 -5.112 10.854 10.988 1.00 0.00 O ATOM 207 OE2 GLU A 14 -2.937 11.096 10.800 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.389 10.437 7.463 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.491 11.980 5.850 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.943 11.640 7.728 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.450 12.325 8.302 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.094 9.770 8.730 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.356 9.540 8.710 1.00 0.00 H new ATOM 214 N ARG A 15 -4.726 8.958 5.307 1.00 0.00 N ATOM 215 CA ARG A 15 -4.213 7.820 4.520 1.00 0.00 C ATOM 216 C ARG A 15 -4.338 8.083 3.014 1.00 0.00 C ATOM 217 O ARG A 15 -5.203 8.831 2.558 1.00 0.00 O ATOM 218 CB ARG A 15 -4.929 6.518 4.945 1.00 0.00 C ATOM 219 CG ARG A 15 -3.966 5.483 5.563 1.00 0.00 C ATOM 220 CD ARG A 15 -3.310 4.652 4.428 1.00 0.00 C ATOM 221 NE ARG A 15 -2.298 3.778 5.058 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.572 2.784 5.890 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.765 2.298 6.054 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.659 2.235 6.634 1.00 0.00 N1+ ATOM 0 H ARG A 15 -5.735 8.920 5.448 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.149 7.701 4.727 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.711 6.757 5.666 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.420 6.078 4.077 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.199 5.988 6.150 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.508 4.826 6.244 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.059 4.058 3.903 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.847 5.307 3.689 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.318 3.953 4.836 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.549 2.683 5.528 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.918 1.531 6.709 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.696 2.568 6.588 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.905 1.471 7.264 1.00 0.00 H new ATOM 238 N LYS A 16 -3.492 7.414 2.223 1.00 0.00 N ATOM 239 CA LYS A 16 -3.703 7.230 0.777 1.00 0.00 C ATOM 240 C LYS A 16 -4.913 6.329 0.524 1.00 0.00 C ATOM 241 O LYS A 16 -5.259 5.497 1.362 1.00 0.00 O ATOM 242 CB LYS A 16 -2.472 6.606 0.092 1.00 0.00 C ATOM 243 CG LYS A 16 -1.141 7.295 0.407 1.00 0.00 C ATOM 244 CD LYS A 16 -0.104 6.966 -0.677 1.00 0.00 C ATOM 245 CE LYS A 16 1.313 7.378 -0.273 1.00 0.00 C ATOM 246 NZ LYS A 16 1.850 6.513 0.802 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.635 6.981 2.567 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.875 8.220 0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.402 5.559 0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.627 6.623 -0.987 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.287 8.374 0.466 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.776 6.969 1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.124 5.896 -0.882 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.377 7.473 -1.603 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.968 7.327 -1.142 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.309 8.415 0.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.863 6.709 0.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.343 6.707 1.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.722 5.515 0.541 1.00 0.00 H new ATOM 260 N CYS A 17 -5.377 6.332 -0.720 1.00 0.00 N ATOM 261 CA CYS A 17 -6.273 5.326 -1.283 1.00 0.00 C ATOM 262 C CYS A 17 -5.601 4.655 -2.487 1.00 0.00 C ATOM 263 O CYS A 17 -5.236 5.343 -3.438 1.00 0.00 O ATOM 264 CB CYS A 17 -7.599 5.991 -1.651 1.00 0.00 C ATOM 265 SG CYS A 17 -8.863 4.844 -2.244 1.00 0.00 S ATOM 0 H CYS A 17 -5.131 7.061 -1.390 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.483 4.544 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.983 6.518 -0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.415 6.741 -2.420 1.00 0.00 H new ATOM 270 N CYS A 18 -5.439 3.331 -2.455 1.00 0.00 N ATOM 271 CA CYS A 18 -4.555 2.560 -3.342 1.00 0.00 C ATOM 272 C CYS A 18 -4.696 2.887 -4.842 1.00 0.00 C ATOM 273 O CYS A 18 -3.692 3.027 -5.537 1.00 0.00 O ATOM 274 CB CYS A 18 -4.883 1.079 -3.131 1.00 0.00 C ATOM 275 SG CYS A 18 -3.519 -0.102 -3.241 1.00 0.00 S ATOM 0 H CYS A 18 -5.936 2.741 -1.788 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.530 2.821 -3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.341 0.973 -2.148 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.635 0.793 -3.866 1.00 0.00 H new ATOM 280 N GLU A 19 -5.941 3.018 -5.312 1.00 0.00 N ATOM 281 CA GLU A 19 -6.309 3.341 -6.702 1.00 0.00 C ATOM 282 C GLU A 19 -7.089 4.677 -6.781 1.00 0.00 C ATOM 283 O GLU A 19 -7.745 4.970 -7.781 1.00 0.00 O ATOM 284 CB GLU A 19 -7.164 2.204 -7.306 1.00 0.00 C ATOM 285 CG GLU A 19 -6.862 0.761 -6.878 1.00 0.00 C ATOM 286 CD GLU A 19 -5.466 0.232 -7.214 1.00 0.00 C ATOM 287 OE1 GLU A 19 -5.122 -0.851 -6.687 1.00 0.00 O ATOM 288 OE2 GLU A 19 -4.721 0.857 -8.004 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.757 2.898 -4.712 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.387 3.446 -7.275 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.207 2.410 -7.068 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.068 2.256 -8.391 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.006 0.687 -5.800 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.598 0.105 -7.344 1.00 0.00 H new ATOM 295 N GLY A 20 -7.149 5.423 -5.673 1.00 0.00 N ATOM 296 CA GLY A 20 -7.945 6.639 -5.501 1.00 0.00 C ATOM 297 C GLY A 20 -9.446 6.466 -5.221 1.00 0.00 C ATOM 298 O GLY A 20 -10.092 7.455 -4.884 1.00 0.00 O ATOM 0 H GLY A 20 -6.619 5.183 -4.835 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.513 7.212 -4.680 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.838 7.243 -6.402 1.00 0.00 H new ATOM 302 N MET A 21 -10.018 5.256 -5.299 1.00 0.00 N ATOM 303 CA MET A 21 -11.478 5.034 -5.262 1.00 0.00 C ATOM 304 C MET A 21 -12.024 4.249 -4.047 1.00 0.00 C ATOM 305 O MET A 21 -11.547 3.165 -3.695 1.00 0.00 O ATOM 306 CB MET A 21 -11.936 4.433 -6.599 1.00 0.00 C ATOM 307 CG MET A 21 -11.361 3.039 -6.880 1.00 0.00 C ATOM 308 SD MET A 21 -11.458 2.535 -8.617 1.00 0.00 S ATOM 309 CE MET A 21 -10.102 3.516 -9.310 1.00 0.00 C ATOM 0 H MET A 21 -9.480 4.394 -5.390 1.00 0.00 H new ATOM 0 HA MET A 21 -11.921 6.019 -5.118 1.00 0.00 H new ATOM 0 HB2 MET A 21 -13.024 4.375 -6.607 1.00 0.00 H new ATOM 0 HB3 MET A 21 -11.647 5.105 -7.407 1.00 0.00 H new ATOM 0 HG2 MET A 21 -10.318 3.018 -6.564 1.00 0.00 H new ATOM 0 HG3 MET A 21 -11.893 2.309 -6.271 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.919 3.207 -10.339 1.00 0.00 H new ATOM 0 HE2 MET A 21 -10.370 4.572 -9.290 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.200 3.359 -8.718 1.00 0.00 H new ATOM 319 N VAL A 22 -13.154 4.738 -3.518 1.00 0.00 N ATOM 320 CA VAL A 22 -13.921 4.149 -2.399 1.00 0.00 C ATOM 321 C VAL A 22 -13.216 4.135 -1.035 1.00 0.00 C ATOM 322 O VAL A 22 -13.297 3.164 -0.289 1.00 0.00 O ATOM 323 CB VAL A 22 -14.679 2.841 -2.743 1.00 0.00 C ATOM 324 CG1 VAL A 22 -15.950 2.682 -1.895 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.104 2.744 -4.215 1.00 0.00 C ATOM 0 H VAL A 22 -13.582 5.594 -3.871 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.712 4.885 -2.253 1.00 0.00 H new ATOM 0 HB VAL A 22 -13.960 2.050 -2.527 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.454 1.754 -2.165 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.682 2.655 -0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.618 3.524 -2.079 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.629 1.803 -4.381 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.765 3.576 -4.458 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.221 2.784 -4.852 1.00 0.00 H new ATOM 335 N CYS A 23 -12.534 5.236 -0.708 1.00 0.00 N ATOM 336 CA CYS A 23 -11.850 5.482 0.568 1.00 0.00 C ATOM 337 C CYS A 23 -12.820 5.550 1.770 1.00 0.00 C ATOM 338 O CYS A 23 -13.272 6.635 2.141 1.00 0.00 O ATOM 339 CB CYS A 23 -11.044 6.777 0.383 1.00 0.00 C ATOM 340 SG CYS A 23 -9.988 7.312 1.752 1.00 0.00 S ATOM 0 H CYS A 23 -12.438 6.018 -1.355 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.191 4.649 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.415 6.658 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.747 7.582 0.167 1.00 0.00 H new ATOM 345 N ARG A 24 -13.247 4.388 2.289 1.00 0.00 N ATOM 346 CA ARG A 24 -14.158 4.205 3.442 1.00 0.00 C ATOM 347 C ARG A 24 -13.904 2.850 4.118 1.00 0.00 C ATOM 348 O ARG A 24 -14.285 1.822 3.564 1.00 0.00 O ATOM 349 CB ARG A 24 -15.644 4.254 3.024 1.00 0.00 C ATOM 350 CG ARG A 24 -16.224 5.553 2.449 1.00 0.00 C ATOM 351 CD ARG A 24 -16.088 5.491 0.913 1.00 0.00 C ATOM 352 NE ARG A 24 -16.806 6.648 0.383 1.00 0.00 N ATOM 353 CZ ARG A 24 -16.356 7.889 0.343 1.00 0.00 C ATOM 354 NH1 ARG A 24 -15.189 8.233 0.810 1.00 0.00 N ATOM 355 NH2 ARG A 24 -17.100 8.812 -0.192 1.00 0.00 N1+ ATOM 0 H ARG A 24 -12.951 3.495 1.895 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.953 5.026 4.129 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.801 3.470 2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.238 3.990 3.899 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.270 5.664 2.736 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.691 6.417 2.845 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.040 5.516 0.616 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.508 4.563 0.524 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.741 6.482 0.010 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.580 7.530 1.229 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.885 9.205 0.757 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.016 8.572 -0.572 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.768 9.776 -0.231 1.00 0.00 H new ATOM 369 N LEU A 25 -13.218 2.825 5.264 1.00 0.00 N ATOM 370 CA LEU A 25 -12.684 1.657 6.002 1.00 0.00 C ATOM 371 C LEU A 25 -11.652 0.803 5.235 1.00 0.00 C ATOM 372 O LEU A 25 -10.787 0.167 5.842 1.00 0.00 O ATOM 373 CB LEU A 25 -13.828 0.799 6.580 1.00 0.00 C ATOM 374 CG LEU A 25 -14.895 1.572 7.381 1.00 0.00 C ATOM 375 CD1 LEU A 25 -15.954 0.592 7.886 1.00 0.00 C ATOM 376 CD2 LEU A 25 -14.297 2.307 8.582 1.00 0.00 C ATOM 0 H LEU A 25 -12.998 3.695 5.749 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.109 2.083 6.824 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.321 0.280 5.758 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.396 0.035 7.226 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.332 2.314 6.713 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -16.711 1.134 8.453 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -16.424 0.095 7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -15.484 -0.153 8.528 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.087 2.837 9.115 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.827 1.587 9.252 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.550 3.022 8.236 1.00 0.00 H new ATOM 388 N TRP A 26 -11.654 0.891 3.909 1.00 0.00 N ATOM 389 CA TRP A 26 -10.739 0.294 2.940 1.00 0.00 C ATOM 390 C TRP A 26 -10.659 1.233 1.714 1.00 0.00 C ATOM 391 O TRP A 26 -11.117 2.372 1.775 1.00 0.00 O ATOM 392 CB TRP A 26 -11.214 -1.137 2.566 1.00 0.00 C ATOM 393 CG TRP A 26 -12.429 -1.702 3.245 1.00 0.00 C ATOM 394 CD1 TRP A 26 -12.471 -2.333 4.443 1.00 0.00 C ATOM 395 CD2 TRP A 26 -13.824 -1.441 2.898 1.00 0.00 C ATOM 396 NE1 TRP A 26 -13.783 -2.572 4.796 1.00 0.00 N ATOM 397 CE2 TRP A 26 -14.662 -2.022 3.895 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.466 -0.774 1.832 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.062 -1.967 3.829 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.870 -0.698 1.763 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.669 -1.295 2.755 1.00 0.00 C ATOM 0 H TRP A 26 -12.372 1.440 3.436 1.00 0.00 H new ATOM 0 HA TRP A 26 -9.739 0.186 3.360 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.401 -1.152 1.492 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -10.385 -1.819 2.755 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -11.608 -2.607 5.032 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -14.066 -3.094 5.625 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.870 -0.315 1.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -16.665 -2.435 4.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -16.338 -0.177 0.941 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.746 -1.237 2.691 1.00 0.00 H new ATOM 412 N CYS A 27 -10.138 0.726 0.594 1.00 0.00 N ATOM 413 CA CYS A 27 -10.479 1.186 -0.756 1.00 0.00 C ATOM 414 C CYS A 27 -10.988 -0.005 -1.575 1.00 0.00 C ATOM 415 O CYS A 27 -10.829 -1.154 -1.144 1.00 0.00 O ATOM 416 CB CYS A 27 -9.319 1.947 -1.403 1.00 0.00 C ATOM 417 SG CYS A 27 -9.136 3.587 -0.676 1.00 0.00 S ATOM 0 H CYS A 27 -9.454 -0.031 0.599 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.288 1.916 -0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.394 1.384 -1.276 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.492 2.038 -2.475 1.00 0.00 H new ATOM 422 N LYS A 28 -11.700 0.244 -2.682 1.00 0.00 N ATOM 423 CA LYS A 28 -12.493 -0.805 -3.349 1.00 0.00 C ATOM 424 C LYS A 28 -12.412 -0.731 -4.876 1.00 0.00 C ATOM 425 O LYS A 28 -11.384 -1.116 -5.428 1.00 0.00 O ATOM 426 CB LYS A 28 -13.912 -0.851 -2.732 1.00 0.00 C ATOM 427 CG LYS A 28 -14.595 -2.228 -2.774 1.00 0.00 C ATOM 428 CD LYS A 28 -14.068 -3.202 -1.704 1.00 0.00 C ATOM 429 CE LYS A 28 -12.821 -3.980 -2.148 1.00 0.00 C ATOM 430 NZ LYS A 28 -11.709 -3.871 -1.176 1.00 0.00 N1+ ATOM 0 H LYS A 28 -11.745 1.157 -3.135 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.056 -1.784 -3.153 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.851 -0.524 -1.694 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.543 -0.133 -3.256 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -15.669 -2.098 -2.639 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.449 -2.669 -3.760 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.835 -2.643 -0.798 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.856 -3.910 -1.448 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.080 -5.030 -2.282 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.490 -3.607 -3.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.819 -4.155 -1.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.630 -2.887 -0.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.895 -4.494 -0.364 1.00 0.00 H new ATOM 444 N LYS A 29 -13.480 -0.333 -5.570 1.00 0.00 N ATOM 445 CA LYS A 29 -13.507 -0.171 -7.030 1.00 0.00 C ATOM 446 C LYS A 29 -14.688 0.716 -7.416 1.00 0.00 C ATOM 447 O LYS A 29 -15.765 0.581 -6.836 1.00 0.00 O ATOM 448 CB LYS A 29 -13.601 -1.552 -7.712 1.00 0.00 C ATOM 449 CG LYS A 29 -12.618 -1.646 -8.886 1.00 0.00 C ATOM 450 CD LYS A 29 -12.668 -3.043 -9.510 1.00 0.00 C ATOM 451 CE LYS A 29 -11.546 -3.220 -10.535 1.00 0.00 C ATOM 452 NZ LYS A 29 -11.653 -4.542 -11.188 1.00 0.00 N1+ ATOM 0 H LYS A 29 -14.370 -0.109 -5.126 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.587 0.307 -7.367 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.385 -2.337 -6.987 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.618 -1.719 -8.068 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.865 -0.896 -9.637 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.607 -1.430 -8.541 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.576 -3.798 -8.730 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.634 -3.197 -9.991 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.601 -2.431 -11.285 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.577 -3.126 -10.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.886 -4.650 -11.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.579 -5.291 -10.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.570 -4.617 -11.672 1.00 0.00 H new ATOM 466 N LYS A 30 -14.496 1.625 -8.376 1.00 0.00 N ATOM 467 CA LYS A 30 -15.557 2.523 -8.883 1.00 0.00 C ATOM 468 C LYS A 30 -15.260 3.097 -10.269 1.00 0.00 C ATOM 469 O LYS A 30 -16.202 3.397 -10.998 1.00 0.00 O ATOM 470 CB LYS A 30 -15.819 3.661 -7.872 1.00 0.00 C ATOM 471 CG LYS A 30 -17.304 3.838 -7.500 1.00 0.00 C ATOM 472 CD LYS A 30 -18.197 4.404 -8.619 1.00 0.00 C ATOM 473 CE LYS A 30 -18.852 3.341 -9.514 1.00 0.00 C ATOM 474 NZ LYS A 30 -19.532 3.962 -10.677 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.595 1.766 -8.832 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.453 1.913 -8.993 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.248 3.465 -6.964 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.445 4.596 -8.288 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.703 2.871 -7.193 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.369 4.499 -6.636 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.980 5.013 -8.168 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -17.598 5.067 -9.243 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.094 2.640 -9.864 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -19.573 2.767 -8.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -19.965 3.220 -11.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -20.271 4.612 -10.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -18.838 4.490 -11.244 1.00 0.00 H new ATOM 488 N LEU A 31 -13.992 3.244 -10.655 1.00 0.00 N ATOM 489 CA LEU A 31 -13.606 3.437 -12.053 1.00 0.00 C ATOM 490 C LEU A 31 -13.588 2.080 -12.775 1.00 0.00 C ATOM 491 O LEU A 31 -13.315 1.044 -12.173 1.00 0.00 O ATOM 492 CB LEU A 31 -12.275 4.198 -12.115 1.00 0.00 C ATOM 493 CG LEU A 31 -11.980 4.830 -13.490 1.00 0.00 C ATOM 494 CD1 LEU A 31 -11.299 6.181 -13.296 1.00 0.00 C ATOM 495 CD2 LEU A 31 -11.062 3.955 -14.337 1.00 0.00 C ATOM 0 H LEU A 31 -13.204 3.233 -10.007 1.00 0.00 H new ATOM 0 HA LEU A 31 -14.335 4.052 -12.581 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.281 4.983 -11.359 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.465 3.515 -11.859 1.00 0.00 H new ATOM 0 HG LEU A 31 -12.934 4.939 -14.006 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -11.091 6.627 -14.269 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.955 6.841 -12.727 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.364 6.043 -12.753 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -10.881 4.439 -15.297 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.114 3.813 -13.818 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -11.534 2.986 -14.503 1.00 0.00 H new