USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=7 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 Set 1.1: A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0.624 K(o=0.62,f=-0.48) USER MOD Single : A 6 LYS NZ :NH3+ 172:sc=-0.00228 (180deg=-0.0712) USER MOD Single : A 9 GLN : amide:sc= 1.46 K(o=1.5,f=-2.4!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 156:sc= -0.607 (180deg=-1.68) USER MOD Single : A 29 LYS NZ :NH3+ -148:sc= 1.01 (180deg=0.177) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.013) USER MOD ----------------------------------------------------------------- ATOM 24 N TYR A 3 0.354 -3.750 -1.847 1.00 0.00 N ATOM 25 CA TYR A 3 -0.965 -4.171 -1.383 1.00 0.00 C ATOM 26 C TYR A 3 -1.724 -3.109 -0.596 1.00 0.00 C ATOM 27 O TYR A 3 -1.129 -2.424 0.237 1.00 0.00 O ATOM 28 CB TYR A 3 -0.926 -5.525 -0.655 1.00 0.00 C ATOM 29 CG TYR A 3 0.224 -5.663 0.328 1.00 0.00 C ATOM 30 CD1 TYR A 3 1.322 -6.487 0.017 1.00 0.00 C ATOM 31 CD2 TYR A 3 0.208 -4.957 1.549 1.00 0.00 C ATOM 32 CE1 TYR A 3 2.415 -6.567 0.899 1.00 0.00 C ATOM 33 CE2 TYR A 3 1.320 -5.002 2.411 1.00 0.00 C ATOM 34 CZ TYR A 3 2.439 -5.789 2.075 1.00 0.00 C ATOM 35 OH TYR A 3 3.535 -5.804 2.881 1.00 0.00 O ATOM 0 HA TYR A 3 -1.548 -4.313 -2.293 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.866 -5.667 -0.122 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.856 -6.322 -1.395 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.325 -7.058 -0.900 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.662 -4.379 1.824 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.240 -7.227 0.674 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.315 -4.434 3.329 1.00 0.00 H new ATOM 0 HH TYR A 3 3.386 -5.212 3.647 1.00 0.00 H new ATOM 45 N CYS A 4 -3.026 -2.970 -0.853 1.00 0.00 N ATOM 46 CA CYS A 4 -3.869 -2.083 -0.057 1.00 0.00 C ATOM 47 C CYS A 4 -5.372 -2.380 -0.200 1.00 0.00 C ATOM 48 O CYS A 4 -6.026 -2.782 0.762 1.00 0.00 O ATOM 49 CB CYS A 4 -3.514 -0.612 -0.361 1.00 0.00 C ATOM 50 SG CYS A 4 -2.788 -0.162 -1.973 1.00 0.00 S ATOM 0 H CYS A 4 -3.515 -3.459 -1.603 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.656 -2.275 0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.426 -0.027 -0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.820 -0.280 0.411 1.00 0.00 H new ATOM 55 N GLN A 5 -5.920 -2.251 -1.409 1.00 0.00 N ATOM 56 CA GLN A 5 -7.332 -2.505 -1.718 1.00 0.00 C ATOM 57 C GLN A 5 -7.729 -3.970 -1.509 1.00 0.00 C ATOM 58 O GLN A 5 -8.694 -4.279 -0.806 1.00 0.00 O ATOM 59 CB GLN A 5 -7.582 -2.025 -3.160 1.00 0.00 C ATOM 60 CG GLN A 5 -8.880 -2.526 -3.811 1.00 0.00 C ATOM 61 CD GLN A 5 -8.761 -3.869 -4.536 1.00 0.00 C ATOM 62 OE1 GLN A 5 -9.305 -4.871 -4.092 1.00 0.00 O ATOM 63 NE2 GLN A 5 -7.883 -4.004 -5.504 1.00 0.00 N ATOM 0 H GLN A 5 -5.381 -1.959 -2.224 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.967 -1.951 -1.026 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.592 -0.935 -3.164 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.742 -2.339 -3.779 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.646 -2.612 -3.040 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.226 -1.775 -4.522 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.418 -3.182 -5.889 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.667 -4.931 -5.871 1.00 0.00 H new ATOM 72 N LYS A 6 -6.896 -4.870 -2.043 1.00 0.00 N ATOM 73 CA LYS A 6 -7.102 -6.324 -2.068 1.00 0.00 C ATOM 74 C LYS A 6 -7.056 -6.969 -0.674 1.00 0.00 C ATOM 75 O LYS A 6 -7.415 -8.137 -0.523 1.00 0.00 O ATOM 76 CB LYS A 6 -6.047 -6.920 -3.024 1.00 0.00 C ATOM 77 CG LYS A 6 -6.621 -8.019 -3.927 1.00 0.00 C ATOM 78 CD LYS A 6 -5.605 -8.390 -5.021 1.00 0.00 C ATOM 79 CE LYS A 6 -6.125 -9.436 -6.012 1.00 0.00 C ATOM 80 NZ LYS A 6 -7.349 -8.996 -6.722 1.00 0.00 N1+ ATOM 0 H LYS A 6 -6.021 -4.594 -2.489 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.108 -6.541 -2.427 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.634 -6.125 -3.644 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.223 -7.329 -2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.864 -8.899 -3.332 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.550 -7.677 -4.384 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.328 -7.489 -5.569 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.698 -8.768 -4.549 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.346 -9.657 -6.742 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.334 -10.363 -5.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.579 -9.678 -7.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.140 -8.941 -6.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.188 -8.059 -7.144 1.00 0.00 H new ATOM 94 N TRP A 7 -6.646 -6.212 0.347 1.00 0.00 N ATOM 95 CA TRP A 7 -6.416 -6.659 1.724 1.00 0.00 C ATOM 96 C TRP A 7 -6.706 -5.465 2.669 1.00 0.00 C ATOM 97 O TRP A 7 -5.852 -5.052 3.451 1.00 0.00 O ATOM 98 CB TRP A 7 -4.966 -7.180 1.830 1.00 0.00 C ATOM 99 CG TRP A 7 -4.707 -8.345 2.756 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.257 -9.552 2.337 1.00 0.00 C ATOM 101 CD2 TRP A 7 -4.975 -8.522 4.195 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.118 -10.407 3.408 1.00 0.00 N ATOM 103 CE2 TRP A 7 -4.543 -9.830 4.576 1.00 0.00 C ATOM 104 CE3 TRP A 7 -5.569 -7.752 5.224 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -4.645 -10.320 5.886 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -5.702 -8.239 6.537 1.00 0.00 C ATOM 107 CH2 TRP A 7 -5.232 -9.516 6.873 1.00 0.00 C ATOM 0 H TRP A 7 -6.455 -5.217 0.229 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.076 -7.477 2.013 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.638 -7.466 0.831 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.334 -6.351 2.148 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.039 -9.807 1.311 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.744 -11.354 3.340 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.931 -6.761 4.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.276 -11.305 6.131 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.170 -7.624 7.292 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.322 -9.878 7.886 1.00 0.00 H new ATOM 118 N MET A 8 -7.887 -4.845 2.528 1.00 0.00 N ATOM 119 CA MET A 8 -8.566 -3.996 3.532 1.00 0.00 C ATOM 120 C MET A 8 -7.681 -3.045 4.373 1.00 0.00 C ATOM 121 O MET A 8 -7.784 -3.011 5.598 1.00 0.00 O ATOM 122 CB MET A 8 -9.481 -4.865 4.418 1.00 0.00 C ATOM 123 CG MET A 8 -10.622 -5.503 3.623 1.00 0.00 C ATOM 124 SD MET A 8 -11.876 -6.266 4.679 1.00 0.00 S ATOM 125 CE MET A 8 -13.052 -6.785 3.409 1.00 0.00 C ATOM 0 H MET A 8 -8.427 -4.923 1.666 1.00 0.00 H new ATOM 0 HA MET A 8 -9.154 -3.293 2.941 1.00 0.00 H new ATOM 0 HB2 MET A 8 -8.888 -5.648 4.891 1.00 0.00 H new ATOM 0 HB3 MET A 8 -9.897 -4.253 5.218 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.093 -4.743 3.000 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.212 -6.257 2.951 1.00 0.00 H new ATOM 0 HE1 MET A 8 -13.901 -7.280 3.880 1.00 0.00 H new ATOM 0 HE2 MET A 8 -13.401 -5.912 2.858 1.00 0.00 H new ATOM 0 HE3 MET A 8 -12.564 -7.476 2.722 1.00 0.00 H new ATOM 135 N GLN A 9 -6.831 -2.240 3.733 1.00 0.00 N ATOM 136 CA GLN A 9 -5.788 -1.419 4.381 1.00 0.00 C ATOM 137 C GLN A 9 -6.205 -0.373 5.450 1.00 0.00 C ATOM 138 O GLN A 9 -5.325 0.276 6.008 1.00 0.00 O ATOM 139 CB GLN A 9 -5.003 -0.706 3.268 1.00 0.00 C ATOM 140 CG GLN A 9 -5.875 0.225 2.396 1.00 0.00 C ATOM 141 CD GLN A 9 -5.195 1.527 1.976 1.00 0.00 C ATOM 142 OE1 GLN A 9 -3.992 1.616 1.768 1.00 0.00 O ATOM 143 NE2 GLN A 9 -5.955 2.572 1.746 1.00 0.00 N ATOM 0 H GLN A 9 -6.844 -2.133 2.719 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.215 -2.138 4.967 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.200 -0.122 3.718 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.534 -1.454 2.629 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.177 -0.317 1.500 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.785 0.467 2.945 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -6.960 2.518 1.913 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.541 3.438 1.400 1.00 0.00 H new ATOM 152 N THR A 10 -7.503 -0.156 5.710 1.00 0.00 N ATOM 153 CA THR A 10 -8.053 1.089 6.297 1.00 0.00 C ATOM 154 C THR A 10 -7.900 2.308 5.366 1.00 0.00 C ATOM 155 O THR A 10 -7.026 2.342 4.501 1.00 0.00 O ATOM 156 CB THR A 10 -7.584 1.313 7.746 1.00 0.00 C ATOM 157 OG1 THR A 10 -7.909 0.164 8.509 1.00 0.00 O ATOM 158 CG2 THR A 10 -8.301 2.478 8.419 1.00 0.00 C ATOM 0 H THR A 10 -8.221 -0.854 5.516 1.00 0.00 H new ATOM 0 HA THR A 10 -9.132 0.955 6.379 1.00 0.00 H new ATOM 0 HB THR A 10 -6.514 1.518 7.705 1.00 0.00 H new ATOM 0 HG1 THR A 10 -7.614 0.292 9.435 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.933 2.592 9.439 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.111 3.394 7.860 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.373 2.282 8.440 1.00 0.00 H new ATOM 166 N CYS A 11 -8.858 3.241 5.375 1.00 0.00 N ATOM 167 CA CYS A 11 -8.879 4.385 4.455 1.00 0.00 C ATOM 168 C CYS A 11 -9.704 5.538 5.039 1.00 0.00 C ATOM 169 O CYS A 11 -10.826 5.318 5.487 1.00 0.00 O ATOM 170 CB CYS A 11 -9.421 3.932 3.094 1.00 0.00 C ATOM 171 SG CYS A 11 -8.659 4.743 1.666 1.00 0.00 S ATOM 0 H CYS A 11 -9.645 3.224 6.024 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.864 4.758 4.316 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.278 2.855 3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.495 4.114 3.067 1.00 0.00 H new ATOM 176 N ASP A 12 -9.122 6.736 5.069 1.00 0.00 N ATOM 177 CA ASP A 12 -9.556 7.889 5.866 1.00 0.00 C ATOM 178 C ASP A 12 -9.175 9.161 5.079 1.00 0.00 C ATOM 179 O ASP A 12 -8.286 9.100 4.228 1.00 0.00 O ATOM 180 CB ASP A 12 -8.788 7.884 7.199 1.00 0.00 C ATOM 181 CG ASP A 12 -8.732 6.520 7.899 1.00 0.00 C ATOM 182 OD1 ASP A 12 -7.614 5.960 7.995 1.00 0.00 O ATOM 183 OD2 ASP A 12 -9.773 6.072 8.440 1.00 0.00 O1- ATOM 0 H ASP A 12 -8.293 6.942 4.511 1.00 0.00 H new ATOM 0 HA ASP A 12 -10.628 7.853 6.058 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.769 8.227 7.017 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -9.251 8.605 7.873 1.00 0.00 H new ATOM 188 N SER A 13 -9.712 10.340 5.428 1.00 0.00 N ATOM 189 CA SER A 13 -9.393 11.621 4.755 1.00 0.00 C ATOM 190 C SER A 13 -7.886 11.925 4.665 1.00 0.00 C ATOM 191 O SER A 13 -7.392 12.327 3.611 1.00 0.00 O ATOM 192 CB SER A 13 -10.130 12.763 5.464 1.00 0.00 C ATOM 193 OG SER A 13 -9.843 14.030 4.902 1.00 0.00 O ATOM 0 H SER A 13 -10.384 10.438 6.189 1.00 0.00 H new ATOM 0 HA SER A 13 -9.733 11.527 3.723 1.00 0.00 H new ATOM 0 HB2 SER A 13 -11.204 12.583 5.415 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.856 12.767 6.519 1.00 0.00 H new ATOM 0 HG SER A 13 -10.338 14.723 5.388 1.00 0.00 H new ATOM 199 N GLU A 14 -7.125 11.593 5.711 1.00 0.00 N ATOM 200 CA GLU A 14 -5.656 11.684 5.764 1.00 0.00 C ATOM 201 C GLU A 14 -4.904 10.756 4.790 1.00 0.00 C ATOM 202 O GLU A 14 -3.768 11.052 4.401 1.00 0.00 O ATOM 203 CB GLU A 14 -5.249 11.374 7.219 1.00 0.00 C ATOM 204 CG GLU A 14 -3.747 11.147 7.461 1.00 0.00 C ATOM 205 CD GLU A 14 -3.399 10.890 8.929 1.00 0.00 C ATOM 206 OE1 GLU A 14 -4.294 10.849 9.805 1.00 0.00 O ATOM 207 OE2 GLU A 14 -2.193 10.753 9.238 1.00 0.00 O1- ATOM 0 H GLU A 14 -7.526 11.239 6.579 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.371 12.687 5.445 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.579 12.198 7.852 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.789 10.485 7.546 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.414 10.299 6.863 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.195 12.019 7.112 1.00 0.00 H new ATOM 214 N ARG A 15 -5.452 9.565 4.537 1.00 0.00 N ATOM 215 CA ARG A 15 -4.670 8.364 4.229 1.00 0.00 C ATOM 216 C ARG A 15 -4.862 7.888 2.791 1.00 0.00 C ATOM 217 O ARG A 15 -5.989 7.790 2.308 1.00 0.00 O ATOM 218 CB ARG A 15 -4.985 7.299 5.293 1.00 0.00 C ATOM 219 CG ARG A 15 -4.162 6.010 5.124 1.00 0.00 C ATOM 220 CD ARG A 15 -5.072 4.934 4.509 1.00 0.00 C ATOM 221 NE ARG A 15 -4.189 3.831 4.119 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.687 2.925 4.939 1.00 0.00 C ATOM 223 NH1 ARG A 15 -3.875 2.942 6.226 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.955 1.972 4.448 1.00 0.00 N1+ ATOM 0 H ARG A 15 -6.459 9.405 4.540 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.605 8.592 4.278 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.796 7.716 6.282 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.046 7.053 5.249 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.300 6.191 4.482 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.777 5.676 6.087 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.820 4.599 5.227 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.611 5.326 3.646 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.941 3.757 3.132 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.435 3.682 6.650 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.463 2.216 6.811 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.776 1.932 3.445 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.559 1.263 5.066 1.00 0.00 H new ATOM 238 N LYS A 16 -3.752 7.486 2.159 1.00 0.00 N ATOM 239 CA LYS A 16 -3.675 7.132 0.737 1.00 0.00 C ATOM 240 C LYS A 16 -4.736 6.096 0.356 1.00 0.00 C ATOM 241 O LYS A 16 -4.811 5.010 0.937 1.00 0.00 O ATOM 242 CB LYS A 16 -2.240 6.693 0.370 1.00 0.00 C ATOM 243 CG LYS A 16 -1.799 5.334 0.953 1.00 0.00 C ATOM 244 CD LYS A 16 -0.288 5.107 0.808 1.00 0.00 C ATOM 245 CE LYS A 16 0.078 3.688 1.267 1.00 0.00 C ATOM 246 NZ LYS A 16 1.542 3.462 1.251 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.856 7.396 2.638 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.901 8.018 0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.157 6.648 -0.716 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.544 7.460 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.073 5.286 2.007 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.336 4.532 0.447 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.011 5.250 -0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.257 5.842 1.401 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.304 3.523 2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.409 2.960 0.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.747 2.493 1.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.903 3.595 0.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.005 4.140 1.890 1.00 0.00 H new ATOM 260 N CYS A 17 -5.504 6.396 -0.689 1.00 0.00 N ATOM 261 CA CYS A 17 -6.411 5.443 -1.316 1.00 0.00 C ATOM 262 C CYS A 17 -5.644 4.711 -2.421 1.00 0.00 C ATOM 263 O CYS A 17 -5.215 5.335 -3.392 1.00 0.00 O ATOM 264 CB CYS A 17 -7.657 6.162 -1.846 1.00 0.00 C ATOM 265 SG CYS A 17 -9.146 5.154 -2.138 1.00 0.00 S ATOM 0 H CYS A 17 -5.513 7.317 -1.127 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.764 4.709 -0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.917 6.950 -1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.391 6.650 -2.784 1.00 0.00 H new ATOM 270 N CYS A 18 -5.504 3.393 -2.264 1.00 0.00 N ATOM 271 CA CYS A 18 -4.807 2.458 -3.157 1.00 0.00 C ATOM 272 C CYS A 18 -4.981 2.727 -4.664 1.00 0.00 C ATOM 273 O CYS A 18 -4.012 2.670 -5.414 1.00 0.00 O ATOM 274 CB CYS A 18 -5.362 1.062 -2.846 1.00 0.00 C ATOM 275 SG CYS A 18 -4.297 -0.317 -3.320 1.00 0.00 S ATOM 0 H CYS A 18 -5.901 2.916 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.739 2.569 -2.969 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.557 0.997 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.321 0.949 -3.352 1.00 0.00 H new ATOM 280 N GLU A 19 -6.206 3.037 -5.099 1.00 0.00 N ATOM 281 CA GLU A 19 -6.579 3.265 -6.503 1.00 0.00 C ATOM 282 C GLU A 19 -7.341 4.599 -6.680 1.00 0.00 C ATOM 283 O GLU A 19 -8.139 4.746 -7.602 1.00 0.00 O ATOM 284 CB GLU A 19 -7.382 2.061 -7.044 1.00 0.00 C ATOM 285 CG GLU A 19 -6.728 0.678 -6.870 1.00 0.00 C ATOM 286 CD GLU A 19 -7.642 -0.465 -7.345 1.00 0.00 C ATOM 287 OE1 GLU A 19 -8.558 -0.248 -8.170 1.00 0.00 O ATOM 288 OE2 GLU A 19 -7.503 -1.603 -6.838 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.996 3.140 -4.462 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.666 3.351 -7.093 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.353 2.046 -6.549 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.568 2.222 -8.106 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.793 0.648 -7.429 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.477 0.527 -5.820 1.00 0.00 H new ATOM 295 N GLY A 20 -7.188 5.553 -5.750 1.00 0.00 N ATOM 296 CA GLY A 20 -7.821 6.883 -5.820 1.00 0.00 C ATOM 297 C GLY A 20 -9.353 6.938 -5.667 1.00 0.00 C ATOM 298 O GLY A 20 -9.960 7.969 -5.966 1.00 0.00 O ATOM 0 H GLY A 20 -6.614 5.423 -4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.380 7.509 -5.044 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.560 7.332 -6.778 1.00 0.00 H new ATOM 302 N MET A 21 -9.965 5.838 -5.224 1.00 0.00 N ATOM 303 CA MET A 21 -11.414 5.598 -5.117 1.00 0.00 C ATOM 304 C MET A 21 -12.079 6.302 -3.910 1.00 0.00 C ATOM 305 O MET A 21 -11.445 7.061 -3.176 1.00 0.00 O ATOM 306 CB MET A 21 -11.643 4.075 -5.017 1.00 0.00 C ATOM 307 CG MET A 21 -10.968 3.269 -6.128 1.00 0.00 C ATOM 308 SD MET A 21 -11.749 3.357 -7.755 1.00 0.00 S ATOM 309 CE MET A 21 -10.515 2.380 -8.646 1.00 0.00 C ATOM 0 H MET A 21 -9.427 5.032 -4.907 1.00 0.00 H new ATOM 0 HA MET A 21 -11.881 6.023 -6.006 1.00 0.00 H new ATOM 0 HB2 MET A 21 -11.274 3.725 -4.053 1.00 0.00 H new ATOM 0 HB3 MET A 21 -12.715 3.877 -5.039 1.00 0.00 H new ATOM 0 HG2 MET A 21 -9.937 3.610 -6.223 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.931 2.224 -5.821 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.969 1.944 -9.536 1.00 0.00 H new ATOM 0 HE2 MET A 21 -9.685 3.023 -8.940 1.00 0.00 H new ATOM 0 HE3 MET A 21 -10.145 1.584 -8.000 1.00 0.00 H new ATOM 319 N VAL A 22 -13.341 5.953 -3.624 1.00 0.00 N ATOM 320 CA VAL A 22 -13.963 6.069 -2.287 1.00 0.00 C ATOM 321 C VAL A 22 -13.022 5.435 -1.249 1.00 0.00 C ATOM 322 O VAL A 22 -12.499 4.340 -1.466 1.00 0.00 O ATOM 323 CB VAL A 22 -15.326 5.340 -2.287 1.00 0.00 C ATOM 324 CG1 VAL A 22 -15.872 5.000 -0.891 1.00 0.00 C ATOM 325 CG2 VAL A 22 -16.373 6.208 -2.996 1.00 0.00 C ATOM 0 H VAL A 22 -13.976 5.574 -4.327 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.127 7.117 -2.038 1.00 0.00 H new ATOM 0 HB VAL A 22 -15.146 4.397 -2.802 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.831 4.491 -0.989 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.167 4.350 -0.373 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.006 5.918 -0.319 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -17.334 5.693 -2.995 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.471 7.159 -2.473 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -16.059 6.389 -4.024 1.00 0.00 H new ATOM 335 N CYS A 23 -12.864 6.113 -0.108 1.00 0.00 N ATOM 336 CA CYS A 23 -11.854 5.841 0.917 1.00 0.00 C ATOM 337 C CYS A 23 -12.474 5.945 2.322 1.00 0.00 C ATOM 338 O CYS A 23 -12.388 6.983 2.981 1.00 0.00 O ATOM 339 CB CYS A 23 -10.695 6.821 0.690 1.00 0.00 C ATOM 340 SG CYS A 23 -9.249 6.682 1.774 1.00 0.00 S ATOM 0 H CYS A 23 -13.464 6.901 0.136 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.469 4.824 0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.355 6.705 -0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.088 7.833 0.784 1.00 0.00 H new ATOM 345 N ARG A 24 -13.207 4.894 2.719 1.00 0.00 N ATOM 346 CA ARG A 24 -13.920 4.750 4.007 1.00 0.00 C ATOM 347 C ARG A 24 -13.949 3.279 4.430 1.00 0.00 C ATOM 348 O ARG A 24 -14.532 2.468 3.709 1.00 0.00 O ATOM 349 CB ARG A 24 -15.361 5.310 3.915 1.00 0.00 C ATOM 350 CG ARG A 24 -15.465 6.842 4.043 1.00 0.00 C ATOM 351 CD ARG A 24 -15.488 7.520 2.661 1.00 0.00 C ATOM 352 NE ARG A 24 -16.860 7.450 2.150 1.00 0.00 N ATOM 353 CZ ARG A 24 -17.255 8.023 1.029 1.00 0.00 C ATOM 354 NH1 ARG A 24 -16.424 8.637 0.232 1.00 0.00 N ATOM 355 NH2 ARG A 24 -18.508 7.970 0.685 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.328 4.076 2.122 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.382 5.327 4.759 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.793 5.008 2.961 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.965 4.852 4.698 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -16.369 7.102 4.593 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.621 7.219 4.621 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.162 8.557 2.739 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.800 7.020 1.979 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.549 6.928 2.692 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.433 8.685 0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.766 9.069 -0.627 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.180 7.487 1.281 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.818 8.411 -0.181 1.00 0.00 H new ATOM 369 N LEU A 25 -13.256 2.929 5.521 1.00 0.00 N ATOM 370 CA LEU A 25 -12.836 1.565 5.923 1.00 0.00 C ATOM 371 C LEU A 25 -11.878 0.859 4.941 1.00 0.00 C ATOM 372 O LEU A 25 -10.979 0.132 5.359 1.00 0.00 O ATOM 373 CB LEU A 25 -14.038 0.657 6.249 1.00 0.00 C ATOM 374 CG LEU A 25 -15.073 1.210 7.244 1.00 0.00 C ATOM 375 CD1 LEU A 25 -16.167 0.158 7.427 1.00 0.00 C ATOM 376 CD2 LEU A 25 -14.476 1.497 8.623 1.00 0.00 C ATOM 0 H LEU A 25 -12.950 3.631 6.195 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.258 1.731 6.832 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.553 0.426 5.316 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -13.656 -0.284 6.644 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.452 2.147 6.836 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -16.914 0.528 8.130 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -16.641 -0.045 6.467 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -15.727 -0.761 7.815 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -15.253 1.885 9.282 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -14.070 0.576 9.043 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.679 2.235 8.528 1.00 0.00 H new ATOM 388 N TRP A 26 -11.991 1.121 3.641 1.00 0.00 N ATOM 389 CA TRP A 26 -11.072 0.646 2.608 1.00 0.00 C ATOM 390 C TRP A 26 -11.071 1.604 1.413 1.00 0.00 C ATOM 391 O TRP A 26 -12.044 2.316 1.165 1.00 0.00 O ATOM 392 CB TRP A 26 -11.407 -0.794 2.147 1.00 0.00 C ATOM 393 CG TRP A 26 -12.622 -1.461 2.731 1.00 0.00 C ATOM 394 CD1 TRP A 26 -12.634 -2.336 3.765 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.022 -1.092 2.531 1.00 0.00 C ATOM 396 NE1 TRP A 26 -13.935 -2.632 4.118 1.00 0.00 N ATOM 397 CE2 TRP A 26 -14.828 -1.822 3.456 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.684 -0.176 1.687 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.217 -1.652 3.542 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -16.075 0.011 1.774 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.842 -0.709 2.709 1.00 0.00 C ATOM 0 H TRP A 26 -12.750 1.689 3.265 1.00 0.00 H new ATOM 0 HA TRP A 26 -10.074 0.622 3.047 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.524 -0.778 1.063 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -10.544 -1.423 2.365 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -11.755 -2.742 4.243 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -14.200 -3.358 4.784 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -14.115 0.389 0.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -16.798 -2.238 4.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -16.561 0.716 1.115 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.906 -0.537 2.786 1.00 0.00 H new ATOM 412 N CYS A 27 -9.998 1.532 0.625 1.00 0.00 N ATOM 413 CA CYS A 27 -10.029 1.907 -0.785 1.00 0.00 C ATOM 414 C CYS A 27 -10.449 0.657 -1.563 1.00 0.00 C ATOM 415 O CYS A 27 -9.800 -0.374 -1.382 1.00 0.00 O ATOM 416 CB CYS A 27 -8.631 2.365 -1.218 1.00 0.00 C ATOM 417 SG CYS A 27 -8.617 3.296 -2.769 1.00 0.00 S ATOM 0 H CYS A 27 -9.085 1.212 0.948 1.00 0.00 H new ATOM 0 HA CYS A 27 -10.725 2.725 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.201 2.983 -0.430 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.989 1.491 -1.324 1.00 0.00 H new ATOM 422 N LYS A 28 -11.524 0.702 -2.359 1.00 0.00 N ATOM 423 CA LYS A 28 -12.055 -0.490 -3.053 1.00 0.00 C ATOM 424 C LYS A 28 -12.094 -0.288 -4.573 1.00 0.00 C ATOM 425 O LYS A 28 -11.036 -0.032 -5.144 1.00 0.00 O ATOM 426 CB LYS A 28 -13.330 -0.998 -2.335 1.00 0.00 C ATOM 427 CG LYS A 28 -13.278 -2.519 -2.093 1.00 0.00 C ATOM 428 CD LYS A 28 -12.296 -2.886 -0.961 1.00 0.00 C ATOM 429 CE LYS A 28 -12.046 -4.389 -0.825 1.00 0.00 C ATOM 430 NZ LYS A 28 -13.278 -5.111 -0.443 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.051 1.556 -2.543 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.375 -1.338 -2.973 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.442 -0.481 -1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.207 -0.754 -2.934 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.275 -2.881 -1.841 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.978 -3.023 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.345 -2.384 -1.140 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.685 -2.505 -0.017 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.670 -4.783 -1.769 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.273 -4.564 -0.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.073 -6.127 -0.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.622 -4.751 0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.007 -4.963 -1.170 1.00 0.00 H new ATOM 444 N LYS A 29 -13.252 -0.344 -5.238 1.00 0.00 N ATOM 445 CA LYS A 29 -13.418 0.118 -6.625 1.00 0.00 C ATOM 446 C LYS A 29 -14.735 0.868 -6.815 1.00 0.00 C ATOM 447 O LYS A 29 -15.810 0.358 -6.501 1.00 0.00 O ATOM 448 CB LYS A 29 -13.294 -1.050 -7.618 1.00 0.00 C ATOM 449 CG LYS A 29 -12.915 -0.527 -9.014 1.00 0.00 C ATOM 450 CD LYS A 29 -12.648 -1.648 -10.026 1.00 0.00 C ATOM 451 CE LYS A 29 -11.366 -2.452 -9.761 1.00 0.00 C ATOM 452 NZ LYS A 29 -10.136 -1.631 -9.882 1.00 0.00 N1+ ATOM 0 H LYS A 29 -14.109 -0.714 -4.828 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.611 0.821 -6.833 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.539 -1.754 -7.269 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.237 -1.594 -7.670 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.718 0.108 -9.388 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.026 0.099 -8.932 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.497 -2.331 -10.025 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.590 -1.213 -11.024 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.413 -2.882 -8.761 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.313 -3.284 -10.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.356 -2.224 -10.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.304 -0.851 -10.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.885 -1.242 -8.951 1.00 0.00 H new ATOM 466 N LYS A 30 -14.633 2.063 -7.402 1.00 0.00 N ATOM 467 CA LYS A 30 -15.745 2.916 -7.861 1.00 0.00 C ATOM 468 C LYS A 30 -15.689 3.150 -9.377 1.00 0.00 C ATOM 469 O LYS A 30 -16.740 3.221 -10.008 1.00 0.00 O ATOM 470 CB LYS A 30 -15.725 4.248 -7.081 1.00 0.00 C ATOM 471 CG LYS A 30 -17.101 4.690 -6.554 1.00 0.00 C ATOM 472 CD LYS A 30 -18.102 5.063 -7.656 1.00 0.00 C ATOM 473 CE LYS A 30 -19.463 5.499 -7.101 1.00 0.00 C ATOM 474 NZ LYS A 30 -20.193 4.384 -6.456 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.724 2.490 -7.582 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.686 2.404 -7.661 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -15.039 4.153 -6.239 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -15.328 5.030 -7.729 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.523 3.886 -5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.967 5.547 -5.894 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.686 5.869 -8.260 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -18.242 4.208 -8.318 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -19.317 6.301 -6.377 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.069 5.906 -7.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -21.127 4.716 -6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -20.312 3.607 -7.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.653 4.044 -5.635 1.00 0.00 H new ATOM 488 N LEU A 31 -14.495 3.144 -9.983 1.00 0.00 N ATOM 489 CA LEU A 31 -14.247 3.240 -11.436 1.00 0.00 C ATOM 490 C LEU A 31 -14.623 1.929 -12.176 1.00 0.00 C ATOM 491 O LEU A 31 -13.883 1.410 -13.005 1.00 0.00 O ATOM 492 CB LEU A 31 -12.776 3.678 -11.663 1.00 0.00 C ATOM 493 CG LEU A 31 -12.452 5.184 -11.553 1.00 0.00 C ATOM 494 CD1 LEU A 31 -12.895 5.929 -12.810 1.00 0.00 C ATOM 495 CD2 LEU A 31 -13.051 5.890 -10.335 1.00 0.00 C ATOM 0 H LEU A 31 -13.628 3.068 -9.450 1.00 0.00 H new ATOM 0 HA LEU A 31 -14.897 3.999 -11.872 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.153 3.147 -10.943 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -12.475 3.341 -12.655 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.369 5.215 -11.433 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.656 6.988 -12.709 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.375 5.521 -13.677 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.970 5.811 -12.943 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.767 6.942 -10.348 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.137 5.807 -10.364 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.676 5.424 -9.424 1.00 0.00 H new