USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=8 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= -0.0537 K(o=-0.054,f=-1.1) USER MOD Single : A 6 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0452) USER MOD Single : A 8 MET CE :methyl -171:sc= -0.066 (180deg=-0.225) USER MOD Single : A 9 GLN : amide:sc= -2.79! C(o=-2.8!,f=-6.1!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -24:sc= 0.0397 USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00822) USER MOD Single : A 21 MET CE :methyl 158:sc= -0.608 (180deg=-1.74) USER MOD Single : A 28 LYS NZ :NH3+ -176:sc= 1.01 (180deg=0.997) 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 -0.398 -2.625 -1.504 1.00 0.00 N ATOM 25 CA TYR A 3 -1.254 -3.325 -0.543 1.00 0.00 C ATOM 26 C TYR A 3 -2.232 -2.495 0.288 1.00 0.00 C ATOM 27 O TYR A 3 -2.171 -2.445 1.516 1.00 0.00 O ATOM 28 CB TYR A 3 -0.541 -4.470 0.187 1.00 0.00 C ATOM 29 CG TYR A 3 -0.448 -5.735 -0.637 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.654 -5.970 -1.480 1.00 0.00 C ATOM 31 CD2 TYR A 3 -1.478 -6.689 -0.545 1.00 0.00 C ATOM 32 CE1 TYR A 3 0.757 -7.191 -2.174 1.00 0.00 C ATOM 33 CE2 TYR A 3 -1.384 -7.900 -1.250 1.00 0.00 C ATOM 34 CZ TYR A 3 -0.254 -8.168 -2.047 1.00 0.00 C ATOM 35 OH TYR A 3 -0.128 -9.380 -2.646 1.00 0.00 O ATOM 0 HA TYR A 3 -1.982 -3.813 -1.190 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.464 -4.148 0.461 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.071 -4.686 1.115 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.419 -5.216 -1.594 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.343 -6.489 0.070 1.00 0.00 H new ATOM 0 HE1 TYR A 3 1.612 -7.381 -2.806 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -2.180 -8.627 -1.181 1.00 0.00 H new ATOM 0 HH TYR A 3 -0.918 -9.926 -2.450 1.00 0.00 H new ATOM 45 N CYS A 4 -3.171 -1.860 -0.411 1.00 0.00 N ATOM 46 CA CYS A 4 -4.208 -1.025 0.183 1.00 0.00 C ATOM 47 C CYS A 4 -5.609 -1.429 -0.300 1.00 0.00 C ATOM 48 O CYS A 4 -6.342 -2.093 0.431 1.00 0.00 O ATOM 49 CB CYS A 4 -3.878 0.474 0.048 1.00 0.00 C ATOM 50 SG CYS A 4 -2.616 0.960 -1.165 1.00 0.00 S ATOM 0 H CYS A 4 -3.232 -1.914 -1.428 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.226 -1.207 1.258 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.801 0.999 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.559 0.836 1.026 1.00 0.00 H new ATOM 55 N GLN A 5 -5.963 -1.143 -1.557 1.00 0.00 N ATOM 56 CA GLN A 5 -7.278 -1.500 -2.120 1.00 0.00 C ATOM 57 C GLN A 5 -7.581 -3.000 -1.968 1.00 0.00 C ATOM 58 O GLN A 5 -8.612 -3.395 -1.421 1.00 0.00 O ATOM 59 CB GLN A 5 -7.353 -1.002 -3.581 1.00 0.00 C ATOM 60 CG GLN A 5 -8.540 -1.501 -4.433 1.00 0.00 C ATOM 61 CD GLN A 5 -8.344 -2.889 -5.037 1.00 0.00 C ATOM 62 OE1 GLN A 5 -8.874 -3.877 -4.560 1.00 0.00 O ATOM 63 NE2 GLN A 5 -7.372 -3.069 -5.895 1.00 0.00 N ATOM 0 H GLN A 5 -5.351 -0.659 -2.214 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.064 -1.000 -1.555 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.381 0.088 -3.566 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.430 -1.290 -4.085 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.437 -1.511 -3.814 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.717 -0.789 -5.239 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.906 -2.264 -6.314 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.081 -4.014 -6.145 1.00 0.00 H new ATOM 72 N LYS A 6 -6.589 -3.841 -2.274 1.00 0.00 N ATOM 73 CA LYS A 6 -6.686 -5.303 -2.204 1.00 0.00 C ATOM 74 C LYS A 6 -6.941 -5.877 -0.794 1.00 0.00 C ATOM 75 O LYS A 6 -7.382 -7.020 -0.684 1.00 0.00 O ATOM 76 CB LYS A 6 -5.406 -5.864 -2.852 1.00 0.00 C ATOM 77 CG LYS A 6 -5.510 -7.375 -3.065 1.00 0.00 C ATOM 78 CD LYS A 6 -4.422 -7.934 -3.981 1.00 0.00 C ATOM 79 CE LYS A 6 -4.867 -9.266 -4.590 1.00 0.00 C ATOM 80 NZ LYS A 6 -5.248 -10.277 -3.574 1.00 0.00 N1+ ATOM 0 H LYS A 6 -5.673 -3.517 -2.585 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.577 -5.620 -2.746 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.233 -5.370 -3.808 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.547 -5.642 -2.219 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.454 -7.876 -2.098 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.487 -7.609 -3.489 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.204 -7.219 -4.775 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.500 -8.075 -3.417 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.714 -9.090 -5.253 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.060 -9.665 -5.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.392 -11.197 -4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.491 -10.360 -2.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.129 -9.984 -3.106 1.00 0.00 H new ATOM 94 N TRP A 7 -6.731 -5.092 0.268 1.00 0.00 N ATOM 95 CA TRP A 7 -6.533 -5.609 1.631 1.00 0.00 C ATOM 96 C TRP A 7 -7.213 -4.752 2.725 1.00 0.00 C ATOM 97 O TRP A 7 -7.067 -5.028 3.913 1.00 0.00 O ATOM 98 CB TRP A 7 -5.016 -5.775 1.812 1.00 0.00 C ATOM 99 CG TRP A 7 -4.541 -6.618 2.954 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.585 -7.971 2.988 1.00 0.00 C ATOM 101 CD2 TRP A 7 -4.121 -6.205 4.294 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.087 -8.419 4.196 1.00 0.00 N ATOM 103 CE2 TRP A 7 -3.761 -7.373 5.030 1.00 0.00 C ATOM 104 CE3 TRP A 7 -3.951 -4.962 4.943 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -3.200 -7.315 6.312 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -3.410 -4.891 6.242 1.00 0.00 C ATOM 107 CH2 TRP A 7 -3.006 -6.059 6.912 1.00 0.00 C ATOM 0 H TRP A 7 -6.693 -4.074 0.208 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.031 -6.571 1.754 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.613 -6.198 0.892 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.581 -4.782 1.924 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.953 -8.603 2.193 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.975 -9.403 4.440 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.240 -4.053 4.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.921 -8.220 6.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -3.305 -3.932 6.727 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.547 -5.991 7.887 1.00 0.00 H new ATOM 118 N MET A 8 -8.043 -3.776 2.338 1.00 0.00 N ATOM 119 CA MET A 8 -8.988 -3.013 3.185 1.00 0.00 C ATOM 120 C MET A 8 -8.400 -2.064 4.255 1.00 0.00 C ATOM 121 O MET A 8 -9.053 -1.070 4.556 1.00 0.00 O ATOM 122 CB MET A 8 -10.123 -3.918 3.711 1.00 0.00 C ATOM 123 CG MET A 8 -10.945 -4.460 2.533 1.00 0.00 C ATOM 124 SD MET A 8 -12.246 -5.664 2.906 1.00 0.00 S ATOM 125 CE MET A 8 -13.585 -4.573 3.429 1.00 0.00 C ATOM 0 H MET A 8 -8.080 -3.473 1.365 1.00 0.00 H new ATOM 0 HA MET A 8 -9.412 -2.283 2.496 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.705 -4.745 4.285 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.767 -3.354 4.386 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.406 -3.612 2.026 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.255 -4.918 1.824 1.00 0.00 H new ATOM 0 HE1 MET A 8 -14.399 -5.168 3.842 1.00 0.00 H new ATOM 0 HE2 MET A 8 -13.217 -3.884 4.189 1.00 0.00 H new ATOM 0 HE3 MET A 8 -13.949 -4.006 2.572 1.00 0.00 H new ATOM 135 N GLN A 9 -7.110 -2.193 4.589 1.00 0.00 N ATOM 136 CA GLN A 9 -6.079 -1.131 4.723 1.00 0.00 C ATOM 137 C GLN A 9 -6.236 0.073 5.676 1.00 0.00 C ATOM 138 O GLN A 9 -5.299 0.878 5.742 1.00 0.00 O ATOM 139 CB GLN A 9 -5.756 -0.596 3.322 1.00 0.00 C ATOM 140 CG GLN A 9 -6.834 0.355 2.736 1.00 0.00 C ATOM 141 CD GLN A 9 -6.358 1.732 2.288 1.00 0.00 C ATOM 142 OE1 GLN A 9 -7.005 2.366 1.459 1.00 0.00 O ATOM 143 NE2 GLN A 9 -5.400 2.355 2.939 1.00 0.00 N ATOM 0 H GLN A 9 -6.719 -3.113 4.791 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.296 -1.686 5.240 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.803 -0.067 3.359 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.626 -1.440 2.645 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.297 -0.140 1.882 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.613 0.491 3.487 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.846 1.854 3.634 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.211 3.339 2.749 1.00 0.00 H new ATOM 152 N THR A 10 -7.382 0.272 6.327 1.00 0.00 N ATOM 153 CA THR A 10 -7.654 1.443 7.186 1.00 0.00 C ATOM 154 C THR A 10 -7.421 2.767 6.431 1.00 0.00 C ATOM 155 O THR A 10 -6.456 3.493 6.649 1.00 0.00 O ATOM 156 CB THR A 10 -6.865 1.365 8.512 1.00 0.00 C ATOM 157 OG1 THR A 10 -6.617 0.031 8.920 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.600 2.058 9.648 1.00 0.00 C ATOM 0 H THR A 10 -8.164 -0.381 6.277 1.00 0.00 H new ATOM 0 HA THR A 10 -8.711 1.423 7.452 1.00 0.00 H new ATOM 0 HB THR A 10 -5.919 1.867 8.308 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.115 0.034 9.761 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.012 1.981 10.563 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.747 3.109 9.399 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.569 1.582 9.798 1.00 0.00 H new ATOM 166 N CYS A 11 -8.246 3.044 5.424 1.00 0.00 N ATOM 167 CA CYS A 11 -8.168 4.249 4.590 1.00 0.00 C ATOM 168 C CYS A 11 -8.637 5.546 5.298 1.00 0.00 C ATOM 169 O CYS A 11 -9.443 6.287 4.736 1.00 0.00 O ATOM 170 CB CYS A 11 -9.062 3.985 3.367 1.00 0.00 C ATOM 171 SG CYS A 11 -9.168 5.263 2.084 1.00 0.00 S ATOM 0 H CYS A 11 -9.009 2.422 5.155 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.123 4.423 4.334 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.714 3.067 2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.072 3.794 3.729 1.00 0.00 H new ATOM 176 N ASP A 12 -8.079 5.855 6.462 1.00 0.00 N ATOM 177 CA ASP A 12 -8.225 7.152 7.121 1.00 0.00 C ATOM 178 C ASP A 12 -7.795 8.373 6.289 1.00 0.00 C ATOM 179 O ASP A 12 -7.078 8.249 5.288 1.00 0.00 O ATOM 180 CB ASP A 12 -7.542 7.098 8.498 1.00 0.00 C ATOM 181 CG ASP A 12 -8.327 6.267 9.514 1.00 0.00 C ATOM 182 OD1 ASP A 12 -9.579 6.287 9.497 1.00 0.00 O ATOM 183 OD2 ASP A 12 -7.695 5.625 10.382 1.00 0.00 O1- ATOM 0 H ASP A 12 -7.500 5.199 6.987 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.295 7.319 7.246 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.542 6.679 8.387 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.422 8.112 8.879 1.00 0.00 H new ATOM 188 N SER A 13 -8.185 9.567 6.739 1.00 0.00 N ATOM 189 CA SER A 13 -7.906 10.858 6.090 1.00 0.00 C ATOM 190 C SER A 13 -6.405 11.183 5.947 1.00 0.00 C ATOM 191 O SER A 13 -6.029 12.083 5.195 1.00 0.00 O ATOM 192 CB SER A 13 -8.633 11.946 6.895 1.00 0.00 C ATOM 193 OG SER A 13 -8.613 13.196 6.233 1.00 0.00 O ATOM 0 H SER A 13 -8.725 9.670 7.598 1.00 0.00 H new ATOM 0 HA SER A 13 -8.271 10.809 5.064 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.666 11.642 7.065 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.165 12.047 7.874 1.00 0.00 H new ATOM 0 HG SER A 13 -7.851 13.228 5.617 1.00 0.00 H new ATOM 199 N GLU A 14 -5.527 10.455 6.641 1.00 0.00 N ATOM 200 CA GLU A 14 -4.060 10.617 6.617 1.00 0.00 C ATOM 201 C GLU A 14 -3.325 9.462 5.897 1.00 0.00 C ATOM 202 O GLU A 14 -2.091 9.405 5.881 1.00 0.00 O ATOM 203 CB GLU A 14 -3.567 10.787 8.062 1.00 0.00 C ATOM 204 CG GLU A 14 -4.100 12.076 8.721 1.00 0.00 C ATOM 205 CD GLU A 14 -3.937 12.092 10.245 1.00 0.00 C ATOM 206 OE1 GLU A 14 -3.465 11.096 10.836 1.00 0.00 O ATOM 207 OE2 GLU A 14 -4.363 13.087 10.879 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.825 9.703 7.263 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.824 11.506 6.031 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.879 9.925 8.652 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -2.477 10.802 8.071 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.578 12.934 8.298 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.155 12.192 8.475 1.00 0.00 H new ATOM 214 N ARG A 15 -4.079 8.513 5.325 1.00 0.00 N ATOM 215 CA ARG A 15 -3.597 7.285 4.672 1.00 0.00 C ATOM 216 C ARG A 15 -3.647 7.377 3.150 1.00 0.00 C ATOM 217 O ARG A 15 -4.596 7.937 2.600 1.00 0.00 O ATOM 218 CB ARG A 15 -4.420 6.088 5.203 1.00 0.00 C ATOM 219 CG ARG A 15 -3.682 5.303 6.298 1.00 0.00 C ATOM 220 CD ARG A 15 -3.062 4.065 5.621 1.00 0.00 C ATOM 221 NE ARG A 15 -2.120 3.527 6.595 1.00 0.00 N ATOM 222 CZ ARG A 15 -2.403 2.727 7.605 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.518 2.064 7.714 1.00 0.00 N ATOM 224 NH2 ARG A 15 -1.529 2.585 8.554 1.00 0.00 N1+ ATOM 0 H ARG A 15 -5.096 8.584 5.304 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.545 7.143 4.920 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.369 6.451 5.598 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.655 5.418 4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.910 5.918 6.760 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.369 5.006 7.090 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.827 3.331 5.366 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.558 4.335 4.693 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.143 3.797 6.484 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.234 2.148 6.992 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.676 1.461 8.521 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.642 3.087 8.510 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.729 1.971 9.344 1.00 0.00 H new ATOM 238 N LYS A 16 -2.740 6.688 2.453 1.00 0.00 N ATOM 239 CA LYS A 16 -2.906 6.345 1.029 1.00 0.00 C ATOM 240 C LYS A 16 -4.157 5.492 0.835 1.00 0.00 C ATOM 241 O LYS A 16 -4.669 4.871 1.770 1.00 0.00 O ATOM 242 CB LYS A 16 -1.653 5.620 0.509 1.00 0.00 C ATOM 243 CG LYS A 16 -1.418 4.263 1.195 1.00 0.00 C ATOM 244 CD LYS A 16 -0.104 3.623 0.734 1.00 0.00 C ATOM 245 CE LYS A 16 0.481 2.733 1.830 1.00 0.00 C ATOM 246 NZ LYS A 16 1.144 3.527 2.895 1.00 0.00 N1+ ATOM 0 H LYS A 16 -1.867 6.349 2.856 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.030 7.262 0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.748 5.466 -0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.781 6.256 0.664 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.398 4.399 2.276 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.248 3.593 0.973 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.278 3.033 -0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.612 4.402 0.471 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.313 2.129 2.269 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.201 2.043 1.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.615 2.885 3.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.850 4.160 2.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.432 4.093 3.400 1.00 0.00 H new ATOM 260 N CYS A 17 -4.647 5.369 -0.391 1.00 0.00 N ATOM 261 CA CYS A 17 -5.777 4.480 -0.645 1.00 0.00 C ATOM 262 C CYS A 17 -5.701 3.657 -1.948 1.00 0.00 C ATOM 263 O CYS A 17 -6.738 3.239 -2.461 1.00 0.00 O ATOM 264 CB CYS A 17 -7.071 5.309 -0.489 1.00 0.00 C ATOM 265 SG CYS A 17 -8.452 4.420 0.244 1.00 0.00 S ATOM 0 H CYS A 17 -4.291 5.861 -1.211 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.758 3.682 0.097 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.854 6.184 0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.372 5.675 -1.471 1.00 0.00 H new ATOM 270 N CYS A 18 -4.472 3.336 -2.378 1.00 0.00 N ATOM 271 CA CYS A 18 -4.095 2.651 -3.622 1.00 0.00 C ATOM 272 C CYS A 18 -4.526 3.395 -4.887 1.00 0.00 C ATOM 273 O CYS A 18 -3.731 4.191 -5.385 1.00 0.00 O ATOM 274 CB CYS A 18 -4.479 1.171 -3.588 1.00 0.00 C ATOM 275 SG CYS A 18 -3.192 0.093 -2.918 1.00 0.00 S ATOM 0 H CYS A 18 -3.650 3.568 -1.820 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.007 2.672 -3.680 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.383 1.054 -2.991 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.721 0.846 -4.600 1.00 0.00 H new ATOM 280 N GLU A 19 -5.796 3.322 -5.277 1.00 0.00 N ATOM 281 CA GLU A 19 -6.373 4.021 -6.440 1.00 0.00 C ATOM 282 C GLU A 19 -7.236 5.237 -6.013 1.00 0.00 C ATOM 283 O GLU A 19 -7.252 5.610 -4.835 1.00 0.00 O ATOM 284 CB GLU A 19 -7.068 3.025 -7.411 1.00 0.00 C ATOM 285 CG GLU A 19 -7.393 1.592 -6.927 1.00 0.00 C ATOM 286 CD GLU A 19 -6.204 0.610 -6.916 1.00 0.00 C ATOM 287 OE1 GLU A 19 -5.029 1.030 -7.026 1.00 0.00 O ATOM 288 OE2 GLU A 19 -6.437 -0.609 -6.743 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.483 2.756 -4.779 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.562 4.459 -7.022 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.004 3.482 -7.733 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.437 2.936 -8.295 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.802 1.652 -5.918 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.176 1.181 -7.564 1.00 0.00 H new ATOM 295 N GLY A 20 -7.907 5.913 -6.953 1.00 0.00 N ATOM 296 CA GLY A 20 -8.923 6.946 -6.675 1.00 0.00 C ATOM 297 C GLY A 20 -10.314 6.392 -6.324 1.00 0.00 C ATOM 298 O GLY A 20 -11.245 7.170 -6.100 1.00 0.00 O ATOM 0 H GLY A 20 -7.759 5.757 -7.950 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -8.575 7.568 -5.851 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -9.013 7.594 -7.547 1.00 0.00 H new ATOM 302 N MET A 21 -10.445 5.061 -6.275 1.00 0.00 N ATOM 303 CA MET A 21 -11.662 4.318 -5.933 1.00 0.00 C ATOM 304 C MET A 21 -12.291 4.738 -4.599 1.00 0.00 C ATOM 305 O MET A 21 -11.592 5.208 -3.698 1.00 0.00 O ATOM 306 CB MET A 21 -11.341 2.819 -5.852 1.00 0.00 C ATOM 307 CG MET A 21 -10.887 2.188 -7.165 1.00 0.00 C ATOM 308 SD MET A 21 -12.127 2.150 -8.484 1.00 0.00 S ATOM 309 CE MET A 21 -11.515 3.537 -9.460 1.00 0.00 C ATOM 0 H MET A 21 -9.663 4.441 -6.484 1.00 0.00 H new ATOM 0 HA MET A 21 -12.381 4.542 -6.721 1.00 0.00 H new ATOM 0 HB2 MET A 21 -10.562 2.669 -5.105 1.00 0.00 H new ATOM 0 HB3 MET A 21 -12.227 2.291 -5.499 1.00 0.00 H new ATOM 0 HG2 MET A 21 -10.015 2.732 -7.526 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.565 1.166 -6.964 1.00 0.00 H new ATOM 0 HE1 MET A 21 -11.876 3.448 -10.485 1.00 0.00 H new ATOM 0 HE2 MET A 21 -11.873 4.472 -9.029 1.00 0.00 H new ATOM 0 HE3 MET A 21 -10.425 3.531 -9.458 1.00 0.00 H new ATOM 319 N VAL A 22 -13.592 4.454 -4.453 1.00 0.00 N ATOM 320 CA VAL A 22 -14.401 4.794 -3.272 1.00 0.00 C ATOM 321 C VAL A 22 -13.688 4.448 -1.973 1.00 0.00 C ATOM 322 O VAL A 22 -13.402 3.279 -1.714 1.00 0.00 O ATOM 323 CB VAL A 22 -15.784 4.111 -3.287 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.656 4.605 -2.125 1.00 0.00 C ATOM 325 CG2 VAL A 22 -16.539 4.364 -4.593 1.00 0.00 C ATOM 0 H VAL A 22 -14.127 3.968 -5.173 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.547 5.873 -3.321 1.00 0.00 H new ATOM 0 HB VAL A 22 -15.594 3.042 -3.187 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -17.625 4.107 -2.160 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -16.165 4.377 -1.179 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.798 5.682 -2.209 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -17.507 3.864 -4.557 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.689 5.436 -4.725 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -15.960 3.973 -5.430 1.00 0.00 H new ATOM 335 N CYS A 23 -13.448 5.457 -1.134 1.00 0.00 N ATOM 336 CA CYS A 23 -12.939 5.268 0.216 1.00 0.00 C ATOM 337 C CYS A 23 -14.032 5.499 1.273 1.00 0.00 C ATOM 338 O CYS A 23 -14.372 6.640 1.580 1.00 0.00 O ATOM 339 CB CYS A 23 -11.787 6.276 0.430 1.00 0.00 C ATOM 340 SG CYS A 23 -11.186 5.860 2.113 1.00 0.00 S ATOM 0 H CYS A 23 -13.604 6.435 -1.379 1.00 0.00 H new ATOM 0 HA CYS A 23 -12.592 4.241 0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -11.004 6.159 -0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.136 7.307 0.369 1.00 0.00 H new ATOM 345 N ARG A 24 -14.477 4.420 1.922 1.00 0.00 N ATOM 346 CA ARG A 24 -15.139 4.436 3.236 1.00 0.00 C ATOM 347 C ARG A 24 -14.644 3.242 4.053 1.00 0.00 C ATOM 348 O ARG A 24 -14.885 2.110 3.647 1.00 0.00 O ATOM 349 CB ARG A 24 -16.673 4.419 3.093 1.00 0.00 C ATOM 350 CG ARG A 24 -17.318 5.793 2.834 1.00 0.00 C ATOM 351 CD ARG A 24 -17.516 5.976 1.318 1.00 0.00 C ATOM 352 NE ARG A 24 -18.159 7.283 1.161 1.00 0.00 N ATOM 353 CZ ARG A 24 -17.549 8.447 1.030 1.00 0.00 C ATOM 354 NH1 ARG A 24 -16.259 8.614 1.016 1.00 0.00 N ATOM 355 NH2 ARG A 24 -18.267 9.521 0.941 1.00 0.00 N1+ ATOM 0 H ARG A 24 -14.385 3.479 1.538 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.884 5.360 3.755 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.939 3.750 2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -17.103 3.998 4.002 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -18.276 5.863 3.350 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.684 6.587 3.230 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.562 5.942 0.791 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -18.137 5.181 0.905 1.00 0.00 H new ATOM 0 HE ARG A 24 -19.179 7.295 1.152 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.640 7.809 1.111 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.867 9.550 0.910 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.285 9.458 0.973 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.815 10.430 0.839 1.00 0.00 H new ATOM 369 N LEU A 25 -13.825 3.475 5.082 1.00 0.00 N ATOM 370 CA LEU A 25 -12.938 2.504 5.767 1.00 0.00 C ATOM 371 C LEU A 25 -11.851 1.853 4.882 1.00 0.00 C ATOM 372 O LEU A 25 -10.698 1.781 5.293 1.00 0.00 O ATOM 373 CB LEU A 25 -13.773 1.448 6.531 1.00 0.00 C ATOM 374 CG LEU A 25 -13.790 1.663 8.054 1.00 0.00 C ATOM 375 CD1 LEU A 25 -14.449 2.981 8.465 1.00 0.00 C ATOM 376 CD2 LEU A 25 -14.553 0.526 8.730 1.00 0.00 C ATOM 0 H LEU A 25 -13.752 4.406 5.493 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.365 3.096 6.481 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.797 1.467 6.158 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.374 0.457 6.317 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.747 1.689 8.370 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -14.430 3.074 9.551 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -13.905 3.814 8.020 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -15.482 2.995 8.118 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.561 0.684 9.808 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -15.577 0.504 8.358 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -14.065 -0.423 8.506 1.00 0.00 H new ATOM 388 N TRP A 26 -12.139 1.516 3.626 1.00 0.00 N ATOM 389 CA TRP A 26 -11.245 0.823 2.685 1.00 0.00 C ATOM 390 C TRP A 26 -10.859 1.670 1.458 1.00 0.00 C ATOM 391 O TRP A 26 -10.888 2.901 1.485 1.00 0.00 O ATOM 392 CB TRP A 26 -11.827 -0.573 2.359 1.00 0.00 C ATOM 393 CG TRP A 26 -13.324 -0.707 2.363 1.00 0.00 C ATOM 394 CD1 TRP A 26 -14.035 -1.221 3.393 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.323 -0.081 1.490 1.00 0.00 C ATOM 396 NE1 TRP A 26 -15.382 -1.115 3.134 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.621 -0.353 2.017 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.275 0.738 0.341 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.793 0.169 1.456 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.443 1.301 -0.209 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.696 1.048 0.368 1.00 0.00 C ATOM 0 H TRP A 26 -13.047 1.727 3.211 1.00 0.00 H new ATOM 0 HA TRP A 26 -10.281 0.667 3.169 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.463 -0.870 1.375 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -11.421 -1.285 3.078 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -13.608 -1.651 4.287 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -16.111 -1.548 3.700 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.322 0.937 -0.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.759 -0.102 1.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -15.373 1.933 -1.082 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.581 1.527 -0.023 1.00 0.00 H new ATOM 412 N CYS A 27 -10.386 1.065 0.375 1.00 0.00 N ATOM 413 CA CYS A 27 -10.745 1.520 -0.970 1.00 0.00 C ATOM 414 C CYS A 27 -11.074 0.285 -1.811 1.00 0.00 C ATOM 415 O CYS A 27 -10.369 -0.710 -1.680 1.00 0.00 O ATOM 416 CB CYS A 27 -9.574 2.280 -1.619 1.00 0.00 C ATOM 417 SG CYS A 27 -9.889 4.041 -1.204 1.00 0.00 S ATOM 0 H CYS A 27 -9.757 0.263 0.397 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.599 2.194 -0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.615 1.944 -1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.548 2.124 -2.697 1.00 0.00 H new ATOM 422 N LYS A 28 -12.164 0.311 -2.584 1.00 0.00 N ATOM 423 CA LYS A 28 -12.659 -0.845 -3.349 1.00 0.00 C ATOM 424 C LYS A 28 -13.342 -0.431 -4.651 1.00 0.00 C ATOM 425 O LYS A 28 -13.862 0.680 -4.759 1.00 0.00 O ATOM 426 CB LYS A 28 -13.615 -1.700 -2.507 1.00 0.00 C ATOM 427 CG LYS A 28 -12.998 -2.545 -1.380 1.00 0.00 C ATOM 428 CD LYS A 28 -12.022 -3.606 -1.912 1.00 0.00 C ATOM 429 CE LYS A 28 -11.669 -4.599 -0.803 1.00 0.00 C ATOM 430 NZ LYS A 28 -10.542 -5.472 -1.197 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.738 1.146 -2.700 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.783 -1.441 -3.607 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.358 -1.038 -2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.148 -2.372 -3.180 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.475 -1.890 -0.683 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.794 -3.036 -0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.470 -4.134 -2.754 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.116 -3.125 -2.282 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.409 -4.055 0.105 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.540 -5.211 -0.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.372 -6.177 -0.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.774 -5.958 -2.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.686 -4.896 -1.330 1.00 0.00 H new ATOM 444 N LYS A 29 -13.244 -1.281 -5.678 1.00 0.00 N ATOM 445 CA LYS A 29 -13.467 -0.856 -7.064 1.00 0.00 C ATOM 446 C LYS A 29 -14.947 -0.668 -7.412 1.00 0.00 C ATOM 447 O LYS A 29 -15.665 -1.642 -7.655 1.00 0.00 O ATOM 448 CB LYS A 29 -12.710 -1.758 -8.054 1.00 0.00 C ATOM 449 CG LYS A 29 -11.204 -1.822 -7.723 1.00 0.00 C ATOM 450 CD LYS A 29 -10.316 -1.846 -8.971 1.00 0.00 C ATOM 451 CE LYS A 29 -8.849 -1.958 -8.543 1.00 0.00 C ATOM 452 NZ LYS A 29 -7.941 -1.998 -9.705 1.00 0.00 N1+ ATOM 0 H LYS A 29 -13.011 -2.269 -5.576 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.040 0.142 -7.162 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.132 -2.763 -8.029 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.845 -1.381 -9.068 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.936 -0.962 -7.110 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.007 -2.713 -7.126 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.587 -2.688 -9.608 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.468 -0.940 -9.558 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.590 -1.111 -7.908 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.713 -2.858 -7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.958 -2.074 -9.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.172 -2.821 -10.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.053 -1.127 -10.263 1.00 0.00 H new ATOM 466 N LYS A 30 -15.366 0.597 -7.494 1.00 0.00 N ATOM 467 CA LYS A 30 -16.640 1.061 -8.058 1.00 0.00 C ATOM 468 C LYS A 30 -16.421 2.458 -8.660 1.00 0.00 C ATOM 469 O LYS A 30 -16.173 3.413 -7.921 1.00 0.00 O ATOM 470 CB LYS A 30 -17.722 1.071 -6.955 1.00 0.00 C ATOM 471 CG LYS A 30 -19.137 1.139 -7.553 1.00 0.00 C ATOM 472 CD LYS A 30 -20.151 1.837 -6.638 1.00 0.00 C ATOM 473 CE LYS A 30 -21.553 1.707 -7.247 1.00 0.00 C ATOM 474 NZ LYS A 30 -22.500 2.702 -6.697 1.00 0.00 N1+ ATOM 0 H LYS A 30 -14.795 1.369 -7.150 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.986 0.392 -8.846 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.627 0.174 -6.343 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -17.563 1.925 -6.296 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -19.096 1.666 -8.506 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -19.484 0.127 -7.763 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -20.130 1.390 -5.644 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -19.889 2.888 -6.520 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -21.489 1.829 -8.328 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -21.936 0.703 -7.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -23.433 2.574 -7.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -22.583 2.571 -5.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -22.151 3.661 -6.897 1.00 0.00 H new ATOM 488 N LEU A 31 -16.435 2.565 -9.990 1.00 0.00 N ATOM 489 CA LEU A 31 -16.250 3.828 -10.728 1.00 0.00 C ATOM 490 C LEU A 31 -17.037 3.845 -12.053 1.00 0.00 C ATOM 491 O LEU A 31 -16.622 4.457 -13.030 1.00 0.00 O ATOM 492 CB LEU A 31 -14.745 4.125 -10.916 1.00 0.00 C ATOM 493 CG LEU A 31 -14.432 5.618 -11.183 1.00 0.00 C ATOM 494 CD1 LEU A 31 -14.359 6.400 -9.871 1.00 0.00 C ATOM 495 CD2 LEU A 31 -13.109 5.818 -11.921 1.00 0.00 C ATOM 0 H LEU A 31 -16.578 1.762 -10.602 1.00 0.00 H new ATOM 0 HA LEU A 31 -16.669 4.638 -10.132 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -14.207 3.804 -10.024 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -14.368 3.530 -11.748 1.00 0.00 H new ATOM 0 HG LEU A 31 -15.245 5.986 -11.809 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -14.138 7.446 -10.083 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -15.315 6.329 -9.351 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.572 5.983 -9.242 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.940 6.883 -12.082 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -12.294 5.407 -11.325 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.148 5.307 -12.883 1.00 0.00 H new