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= 1.14 K(o=1.1,f=-0.0025) 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= -0.204 K(o=-0.2,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 USER MOD Single : A 16 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00782) USER MOD Single : A 21 MET CE :methyl 143:sc= -0.511 (180deg=-1.9) USER MOD Single : A 28 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00918) 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 -0.656 -3.607 -1.712 1.00 0.00 N ATOM 25 CA TYR A 3 -1.731 -4.410 -1.130 1.00 0.00 C ATOM 26 C TYR A 3 -2.676 -3.649 -0.202 1.00 0.00 C ATOM 27 O TYR A 3 -2.578 -3.725 1.023 1.00 0.00 O ATOM 28 CB TYR A 3 -1.279 -5.807 -0.680 1.00 0.00 C ATOM 29 CG TYR A 3 0.126 -5.890 -0.114 1.00 0.00 C ATOM 30 CD1 TYR A 3 1.108 -6.628 -0.801 1.00 0.00 C ATOM 31 CD2 TYR A 3 0.461 -5.229 1.084 1.00 0.00 C ATOM 32 CE1 TYR A 3 2.424 -6.685 -0.312 1.00 0.00 C ATOM 33 CE2 TYR A 3 1.781 -5.276 1.573 1.00 0.00 C ATOM 34 CZ TYR A 3 2.770 -5.991 0.865 1.00 0.00 C ATOM 35 OH TYR A 3 4.047 -6.031 1.322 1.00 0.00 O ATOM 0 HA TYR A 3 -2.406 -4.636 -1.956 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.977 -6.170 0.074 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.349 -6.484 -1.531 1.00 0.00 H new ATOM 0 HD1 TYR A 3 0.849 -7.153 -1.708 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.296 -4.685 1.629 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.171 -7.261 -0.838 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.036 -4.765 2.490 1.00 0.00 H new ATOM 0 HH TYR A 3 4.118 -5.500 2.142 1.00 0.00 H new ATOM 45 N CYS A 4 -3.527 -2.817 -0.810 1.00 0.00 N ATOM 46 CA CYS A 4 -4.375 -1.861 -0.099 1.00 0.00 C ATOM 47 C CYS A 4 -5.850 -1.919 -0.520 1.00 0.00 C ATOM 48 O CYS A 4 -6.691 -2.318 0.280 1.00 0.00 O ATOM 49 CB CYS A 4 -3.774 -0.451 -0.186 1.00 0.00 C ATOM 50 SG CYS A 4 -2.679 0.011 -1.565 1.00 0.00 S ATOM 0 H CYS A 4 -3.646 -2.790 -1.823 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.388 -2.153 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.607 0.253 -0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.217 -0.283 0.736 1.00 0.00 H new ATOM 55 N GLN A 5 -6.136 -1.697 -1.804 1.00 0.00 N ATOM 56 CA GLN A 5 -7.422 -1.995 -2.458 1.00 0.00 C ATOM 57 C GLN A 5 -7.730 -3.510 -2.478 1.00 0.00 C ATOM 58 O GLN A 5 -8.882 -3.940 -2.414 1.00 0.00 O ATOM 59 CB GLN A 5 -7.365 -1.315 -3.844 1.00 0.00 C ATOM 60 CG GLN A 5 -8.304 -1.822 -4.943 1.00 0.00 C ATOM 61 CD GLN A 5 -7.715 -2.925 -5.823 1.00 0.00 C ATOM 62 OE1 GLN A 5 -8.276 -4.004 -5.936 1.00 0.00 O ATOM 63 NE2 GLN A 5 -6.558 -2.774 -6.429 1.00 0.00 N ATOM 0 H GLN A 5 -5.456 -1.289 -2.446 1.00 0.00 H new ATOM 0 HA GLN A 5 -8.269 -1.593 -1.902 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.564 -0.253 -3.701 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.343 -1.401 -4.214 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.218 -2.194 -4.479 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -8.588 -0.982 -5.577 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.058 -1.888 -6.359 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.161 -3.543 -6.969 1.00 0.00 H new ATOM 72 N LYS A 6 -6.659 -4.306 -2.396 1.00 0.00 N ATOM 73 CA LYS A 6 -6.639 -5.751 -2.156 1.00 0.00 C ATOM 74 C LYS A 6 -6.855 -6.192 -0.698 1.00 0.00 C ATOM 75 O LYS A 6 -7.007 -7.393 -0.493 1.00 0.00 O ATOM 76 CB LYS A 6 -5.287 -6.283 -2.692 1.00 0.00 C ATOM 77 CG LYS A 6 -5.436 -6.972 -4.056 1.00 0.00 C ATOM 78 CD LYS A 6 -5.834 -8.441 -3.873 1.00 0.00 C ATOM 79 CE LYS A 6 -6.183 -9.093 -5.211 1.00 0.00 C ATOM 80 NZ LYS A 6 -6.169 -10.566 -5.088 1.00 0.00 N1+ ATOM 0 H LYS A 6 -5.717 -3.930 -2.503 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.496 -6.176 -2.678 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.582 -5.456 -2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.865 -6.987 -1.975 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.190 -6.456 -4.651 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.497 -6.909 -4.607 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.015 -8.986 -3.403 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.689 -8.507 -3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.167 -8.759 -5.539 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.469 -8.779 -5.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.408 -10.993 -6.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.222 -10.881 -4.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.867 -10.862 -4.376 1.00 0.00 H new ATOM 94 N TRP A 7 -6.757 -5.303 0.306 1.00 0.00 N ATOM 95 CA TRP A 7 -6.616 -5.727 1.714 1.00 0.00 C ATOM 96 C TRP A 7 -7.100 -4.698 2.756 1.00 0.00 C ATOM 97 O TRP A 7 -6.532 -4.572 3.842 1.00 0.00 O ATOM 98 CB TRP A 7 -5.154 -6.137 1.950 1.00 0.00 C ATOM 99 CG TRP A 7 -4.957 -7.077 3.100 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.444 -6.784 4.318 1.00 0.00 C ATOM 101 CD2 TRP A 7 -5.498 -8.428 3.220 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.483 -7.912 5.112 1.00 0.00 N ATOM 103 CE2 TRP A 7 -5.161 -8.943 4.503 1.00 0.00 C ATOM 104 CE3 TRP A 7 -6.267 -9.261 2.379 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -5.519 -10.234 4.910 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -6.669 -10.542 2.796 1.00 0.00 C ATOM 107 CH2 TRP A 7 -6.276 -11.042 4.048 1.00 0.00 C ATOM 0 H TRP A 7 -6.772 -4.292 0.172 1.00 0.00 H new ATOM 0 HA TRP A 7 -7.284 -6.574 1.867 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.769 -6.604 1.044 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.560 -5.239 2.123 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.064 -5.819 4.621 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.060 -7.974 6.038 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.551 -8.908 1.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.215 -10.604 5.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.286 -11.147 2.148 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.555 -12.042 4.346 1.00 0.00 H new ATOM 118 N MET A 8 -8.163 -3.955 2.454 1.00 0.00 N ATOM 119 CA MET A 8 -8.897 -3.108 3.405 1.00 0.00 C ATOM 120 C MET A 8 -8.014 -2.191 4.281 1.00 0.00 C ATOM 121 O MET A 8 -8.023 -2.276 5.507 1.00 0.00 O ATOM 122 CB MET A 8 -9.893 -3.953 4.225 1.00 0.00 C ATOM 123 CG MET A 8 -10.949 -4.621 3.334 1.00 0.00 C ATOM 124 SD MET A 8 -12.317 -5.418 4.220 1.00 0.00 S ATOM 125 CE MET A 8 -11.452 -6.820 4.979 1.00 0.00 C ATOM 0 H MET A 8 -8.553 -3.922 1.512 1.00 0.00 H new ATOM 0 HA MET A 8 -9.464 -2.399 2.802 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.349 -4.718 4.779 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.388 -3.318 4.960 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.362 -3.869 2.662 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.456 -5.368 2.712 1.00 0.00 H new ATOM 0 HE1 MET A 8 -12.159 -7.412 5.561 1.00 0.00 H new ATOM 0 HE2 MET A 8 -11.014 -7.443 4.199 1.00 0.00 H new ATOM 0 HE3 MET A 8 -10.663 -6.450 5.634 1.00 0.00 H new ATOM 135 N GLN A 9 -7.207 -1.343 3.633 1.00 0.00 N ATOM 136 CA GLN A 9 -6.018 -0.649 4.175 1.00 0.00 C ATOM 137 C GLN A 9 -6.192 0.306 5.385 1.00 0.00 C ATOM 138 O GLN A 9 -5.265 1.068 5.670 1.00 0.00 O ATOM 139 CB GLN A 9 -5.363 0.118 3.007 1.00 0.00 C ATOM 140 CG GLN A 9 -6.177 1.344 2.546 1.00 0.00 C ATOM 141 CD GLN A 9 -5.523 2.128 1.412 1.00 0.00 C ATOM 142 OE1 GLN A 9 -5.985 2.105 0.282 1.00 0.00 O ATOM 143 NE2 GLN A 9 -4.318 2.632 1.573 1.00 0.00 N ATOM 0 H GLN A 9 -7.371 -1.104 2.655 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.409 -1.447 4.600 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.368 0.445 3.309 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.233 -0.561 2.164 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.164 1.012 2.224 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -6.326 2.010 3.396 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.900 2.668 2.503 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.802 2.987 0.768 1.00 0.00 H new ATOM 152 N THR A 10 -7.360 0.370 6.026 1.00 0.00 N ATOM 153 CA THR A 10 -7.780 1.472 6.909 1.00 0.00 C ATOM 154 C THR A 10 -7.730 2.811 6.180 1.00 0.00 C ATOM 155 O THR A 10 -6.829 3.621 6.394 1.00 0.00 O ATOM 156 CB THR A 10 -7.006 1.522 8.235 1.00 0.00 C ATOM 157 OG1 THR A 10 -6.928 0.248 8.817 1.00 0.00 O ATOM 158 CG2 THR A 10 -7.735 2.400 9.248 1.00 0.00 C ATOM 0 H THR A 10 -8.065 -0.363 5.946 1.00 0.00 H new ATOM 0 HA THR A 10 -8.816 1.267 7.179 1.00 0.00 H new ATOM 0 HB THR A 10 -6.015 1.913 8.004 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.430 0.303 9.659 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.172 2.423 10.181 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.826 3.412 8.854 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.729 1.993 9.434 1.00 0.00 H new ATOM 166 N CYS A 11 -8.686 3.059 5.285 1.00 0.00 N ATOM 167 CA CYS A 11 -8.831 4.368 4.648 1.00 0.00 C ATOM 168 C CYS A 11 -9.470 5.394 5.599 1.00 0.00 C ATOM 169 O CYS A 11 -10.643 5.741 5.477 1.00 0.00 O ATOM 170 CB CYS A 11 -9.458 4.265 3.251 1.00 0.00 C ATOM 171 SG CYS A 11 -8.651 5.381 2.068 1.00 0.00 S ATOM 0 H CYS A 11 -9.374 2.368 4.984 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.838 4.772 4.451 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.382 3.238 2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.520 4.504 3.310 1.00 0.00 H new ATOM 176 N ASP A 12 -8.677 5.815 6.591 1.00 0.00 N ATOM 177 CA ASP A 12 -8.804 7.116 7.248 1.00 0.00 C ATOM 178 C ASP A 12 -8.674 8.262 6.227 1.00 0.00 C ATOM 179 O ASP A 12 -8.048 8.094 5.181 1.00 0.00 O ATOM 180 CB ASP A 12 -7.691 7.268 8.305 1.00 0.00 C ATOM 181 CG ASP A 12 -7.747 6.272 9.468 1.00 0.00 C ATOM 182 OD1 ASP A 12 -6.686 5.681 9.785 1.00 0.00 O ATOM 183 OD2 ASP A 12 -8.824 6.136 10.093 1.00 0.00 O1- ATOM 0 H ASP A 12 -7.916 5.249 6.965 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.786 7.167 7.717 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.726 7.167 7.809 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.736 8.278 8.712 1.00 0.00 H new ATOM 188 N SER A 13 -9.112 9.476 6.577 1.00 0.00 N ATOM 189 CA SER A 13 -8.913 10.674 5.737 1.00 0.00 C ATOM 190 C SER A 13 -7.437 10.959 5.399 1.00 0.00 C ATOM 191 O SER A 13 -7.130 11.388 4.287 1.00 0.00 O ATOM 192 CB SER A 13 -9.593 11.868 6.420 1.00 0.00 C ATOM 193 OG SER A 13 -9.143 13.135 5.976 1.00 0.00 O ATOM 0 H SER A 13 -9.613 9.661 7.446 1.00 0.00 H new ATOM 0 HA SER A 13 -9.376 10.489 4.768 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.668 11.800 6.255 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.431 11.796 7.495 1.00 0.00 H new ATOM 0 HG SER A 13 -9.625 13.840 6.457 1.00 0.00 H new ATOM 199 N GLU A 14 -6.506 10.644 6.302 1.00 0.00 N ATOM 200 CA GLU A 14 -5.057 10.781 6.074 1.00 0.00 C ATOM 201 C GLU A 14 -4.441 9.632 5.243 1.00 0.00 C ATOM 202 O GLU A 14 -3.239 9.644 4.961 1.00 0.00 O ATOM 203 CB GLU A 14 -4.344 10.898 7.433 1.00 0.00 C ATOM 204 CG GLU A 14 -4.771 12.145 8.233 1.00 0.00 C ATOM 205 CD GLU A 14 -4.289 12.137 9.690 1.00 0.00 C ATOM 206 OE1 GLU A 14 -3.614 11.176 10.134 1.00 0.00 O ATOM 207 OE2 GLU A 14 -4.616 13.090 10.429 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.736 10.281 7.227 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.912 11.683 5.480 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.551 10.006 8.024 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.267 10.929 7.270 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.384 13.035 7.736 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.858 12.220 8.220 1.00 0.00 H new ATOM 214 N ARG A 15 -5.210 8.589 4.890 1.00 0.00 N ATOM 215 CA ARG A 15 -4.693 7.428 4.154 1.00 0.00 C ATOM 216 C ARG A 15 -4.626 7.702 2.654 1.00 0.00 C ATOM 217 O ARG A 15 -5.600 8.109 2.021 1.00 0.00 O ATOM 218 CB ARG A 15 -5.516 6.164 4.451 1.00 0.00 C ATOM 219 CG ARG A 15 -4.757 4.865 4.075 1.00 0.00 C ATOM 220 CD ARG A 15 -3.898 4.251 5.221 1.00 0.00 C ATOM 221 NE ARG A 15 -3.396 5.295 6.138 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.913 5.579 7.322 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.881 4.893 7.853 1.00 0.00 N ATOM 224 NH2 ARG A 15 -3.463 6.604 7.982 1.00 0.00 N1+ ATOM 0 H ARG A 15 -6.205 8.529 5.107 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.676 7.250 4.502 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.770 6.140 5.511 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.455 6.206 3.899 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.482 4.121 3.745 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.107 5.075 3.226 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.496 3.531 5.780 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.057 3.704 4.794 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.588 5.839 5.835 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.275 4.096 7.353 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.246 5.152 8.770 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.719 7.179 7.586 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.853 6.833 8.896 1.00 0.00 H new ATOM 238 N LYS A 16 -3.485 7.362 2.055 1.00 0.00 N ATOM 239 CA LYS A 16 -3.308 7.274 0.601 1.00 0.00 C ATOM 240 C LYS A 16 -4.056 6.069 0.030 1.00 0.00 C ATOM 241 O LYS A 16 -3.557 4.944 0.072 1.00 0.00 O ATOM 242 CB LYS A 16 -1.810 7.268 0.269 1.00 0.00 C ATOM 243 CG LYS A 16 -1.208 8.652 0.566 1.00 0.00 C ATOM 244 CD LYS A 16 0.289 8.762 0.254 1.00 0.00 C ATOM 245 CE LYS A 16 0.689 8.345 -1.165 1.00 0.00 C ATOM 246 NZ LYS A 16 -0.124 9.012 -2.208 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.638 7.135 2.576 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.746 8.149 0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.300 6.505 0.857 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.661 7.014 -0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.745 9.402 -0.014 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.367 8.888 1.618 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.603 9.793 0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.839 8.146 0.966 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.741 8.580 -1.325 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.585 7.265 -1.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.211 8.720 -3.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.122 8.741 -2.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.032 10.044 -2.113 1.00 0.00 H new ATOM 260 N CYS A 17 -5.285 6.296 -0.432 1.00 0.00 N ATOM 261 CA CYS A 17 -6.131 5.254 -1.010 1.00 0.00 C ATOM 262 C CYS A 17 -5.467 4.656 -2.257 1.00 0.00 C ATOM 263 O CYS A 17 -5.149 5.396 -3.191 1.00 0.00 O ATOM 264 CB CYS A 17 -7.504 5.836 -1.353 1.00 0.00 C ATOM 265 SG CYS A 17 -8.704 4.660 -2.056 1.00 0.00 S ATOM 0 H CYS A 17 -5.725 7.216 -0.415 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.261 4.454 -0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.932 6.267 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.366 6.653 -2.061 1.00 0.00 H new ATOM 270 N CYS A 18 -5.323 3.327 -2.278 1.00 0.00 N ATOM 271 CA CYS A 18 -4.536 2.553 -3.250 1.00 0.00 C ATOM 272 C CYS A 18 -4.653 3.064 -4.698 1.00 0.00 C ATOM 273 O CYS A 18 -3.650 3.435 -5.297 1.00 0.00 O ATOM 274 CB CYS A 18 -5.008 1.094 -3.165 1.00 0.00 C ATOM 275 SG CYS A 18 -3.739 -0.193 -3.285 1.00 0.00 S ATOM 0 H CYS A 18 -5.773 2.730 -1.584 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.482 2.658 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.534 0.963 -2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.735 0.927 -3.960 1.00 0.00 H new ATOM 280 N GLU A 19 -5.890 3.252 -5.174 1.00 0.00 N ATOM 281 CA GLU A 19 -6.217 3.815 -6.494 1.00 0.00 C ATOM 282 C GLU A 19 -7.214 5.001 -6.390 1.00 0.00 C ATOM 283 O GLU A 19 -7.943 5.285 -7.341 1.00 0.00 O ATOM 284 CB GLU A 19 -6.775 2.722 -7.441 1.00 0.00 C ATOM 285 CG GLU A 19 -6.619 1.239 -7.065 1.00 0.00 C ATOM 286 CD GLU A 19 -5.207 0.676 -7.166 1.00 0.00 C ATOM 287 OE1 GLU A 19 -5.021 -0.464 -6.679 1.00 0.00 O ATOM 288 OE2 GLU A 19 -4.334 1.306 -7.801 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.720 3.009 -4.634 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.288 4.201 -6.914 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.840 2.915 -7.570 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.305 2.863 -8.414 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.972 1.103 -6.043 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.272 0.650 -7.708 1.00 0.00 H new ATOM 295 N GLY A 20 -7.420 5.575 -5.198 1.00 0.00 N ATOM 296 CA GLY A 20 -8.481 6.565 -4.926 1.00 0.00 C ATOM 297 C GLY A 20 -9.934 6.046 -4.924 1.00 0.00 C ATOM 298 O GLY A 20 -10.835 6.716 -4.414 1.00 0.00 O ATOM 0 H GLY A 20 -6.848 5.364 -4.380 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -8.281 7.019 -3.955 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.405 7.358 -5.670 1.00 0.00 H new ATOM 302 N MET A 21 -10.184 4.827 -5.403 1.00 0.00 N ATOM 303 CA MET A 21 -11.503 4.181 -5.434 1.00 0.00 C ATOM 304 C MET A 21 -12.073 3.830 -4.043 1.00 0.00 C ATOM 305 O MET A 21 -11.720 2.809 -3.456 1.00 0.00 O ATOM 306 CB MET A 21 -11.464 2.970 -6.384 1.00 0.00 C ATOM 307 CG MET A 21 -10.300 1.989 -6.150 1.00 0.00 C ATOM 308 SD MET A 21 -9.990 0.766 -7.458 1.00 0.00 S ATOM 309 CE MET A 21 -9.987 1.763 -8.973 1.00 0.00 C ATOM 0 H MET A 21 -9.449 4.238 -5.795 1.00 0.00 H new ATOM 0 HA MET A 21 -12.210 4.914 -5.823 1.00 0.00 H new ATOM 0 HB2 MET A 21 -12.403 2.424 -6.289 1.00 0.00 H new ATOM 0 HB3 MET A 21 -11.410 3.335 -7.410 1.00 0.00 H new ATOM 0 HG2 MET A 21 -9.389 2.570 -6.004 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.488 1.453 -5.220 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.234 1.378 -9.661 1.00 0.00 H new ATOM 0 HE2 MET A 21 -10.969 1.712 -9.444 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.757 2.799 -8.726 1.00 0.00 H new ATOM 319 N VAL A 22 -13.096 4.573 -3.603 1.00 0.00 N ATOM 320 CA VAL A 22 -13.903 4.293 -2.395 1.00 0.00 C ATOM 321 C VAL A 22 -13.226 4.442 -1.019 1.00 0.00 C ATOM 322 O VAL A 22 -13.396 3.565 -0.181 1.00 0.00 O ATOM 323 CB VAL A 22 -14.749 2.991 -2.505 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.040 3.102 -1.690 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.172 2.625 -3.933 1.00 0.00 C ATOM 0 H VAL A 22 -13.400 5.416 -4.090 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.585 5.143 -2.404 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.083 2.216 -2.126 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.611 2.178 -1.785 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.795 3.271 -0.641 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.635 3.936 -2.062 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -15.757 1.705 -3.915 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -15.775 3.431 -4.351 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.285 2.479 -4.549 1.00 0.00 H new ATOM 335 N CYS A 23 -12.509 5.538 -0.730 1.00 0.00 N ATOM 336 CA CYS A 23 -11.835 5.721 0.571 1.00 0.00 C ATOM 337 C CYS A 23 -12.813 5.934 1.748 1.00 0.00 C ATOM 338 O CYS A 23 -13.114 7.070 2.125 1.00 0.00 O ATOM 339 CB CYS A 23 -10.815 6.862 0.484 1.00 0.00 C ATOM 340 SG CYS A 23 -9.778 7.077 1.965 1.00 0.00 S ATOM 0 H CYS A 23 -12.379 6.314 -1.379 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.314 4.789 0.787 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.166 6.685 -0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -11.349 7.793 0.293 1.00 0.00 H new ATOM 345 N ARG A 24 -13.320 4.841 2.330 1.00 0.00 N ATOM 346 CA ARG A 24 -14.192 4.800 3.523 1.00 0.00 C ATOM 347 C ARG A 24 -13.877 3.560 4.362 1.00 0.00 C ATOM 348 O ARG A 24 -14.407 2.486 4.087 1.00 0.00 O ATOM 349 CB ARG A 24 -15.693 4.831 3.136 1.00 0.00 C ATOM 350 CG ARG A 24 -16.297 6.238 2.954 1.00 0.00 C ATOM 351 CD ARG A 24 -16.210 6.685 1.479 1.00 0.00 C ATOM 352 NE ARG A 24 -17.262 5.980 0.738 1.00 0.00 N ATOM 353 CZ ARG A 24 -17.547 6.179 -0.535 1.00 0.00 C ATOM 354 NH1 ARG A 24 -16.943 7.067 -1.270 1.00 0.00 N ATOM 355 NH2 ARG A 24 -18.471 5.493 -1.141 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.126 3.908 1.966 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.991 5.691 4.117 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.824 4.275 2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -16.261 4.306 3.905 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.338 6.237 3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -15.768 6.951 3.587 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.342 7.764 1.398 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.229 6.452 1.066 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.813 5.286 1.243 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.210 7.650 -0.866 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.203 7.180 -2.250 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.995 4.782 -0.631 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.672 5.667 -2.126 1.00 0.00 H new ATOM 369 N LEU A 25 -12.908 3.671 5.279 1.00 0.00 N ATOM 370 CA LEU A 25 -12.259 2.563 6.019 1.00 0.00 C ATOM 371 C LEU A 25 -11.483 1.552 5.152 1.00 0.00 C ATOM 372 O LEU A 25 -10.547 0.919 5.630 1.00 0.00 O ATOM 373 CB LEU A 25 -13.251 1.839 6.954 1.00 0.00 C ATOM 374 CG LEU A 25 -14.069 2.747 7.888 1.00 0.00 C ATOM 375 CD1 LEU A 25 -15.065 1.899 8.683 1.00 0.00 C ATOM 376 CD2 LEU A 25 -13.169 3.498 8.871 1.00 0.00 C ATOM 0 H LEU A 25 -12.530 4.581 5.544 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.498 3.061 6.620 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.943 1.260 6.342 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -12.694 1.128 7.564 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.593 3.476 7.269 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -15.644 2.543 9.345 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -15.737 1.387 7.995 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.523 1.162 9.276 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.781 4.130 9.515 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.620 2.781 9.482 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.464 4.119 8.318 1.00 0.00 H new ATOM 388 N TRP A 26 -11.730 1.492 3.851 1.00 0.00 N ATOM 389 CA TRP A 26 -10.990 0.704 2.864 1.00 0.00 C ATOM 390 C TRP A 26 -11.044 1.365 1.482 1.00 0.00 C ATOM 391 O TRP A 26 -11.390 2.537 1.415 1.00 0.00 O ATOM 392 CB TRP A 26 -11.457 -0.761 2.916 1.00 0.00 C ATOM 393 CG TRP A 26 -12.890 -1.034 3.251 1.00 0.00 C ATOM 394 CD1 TRP A 26 -13.347 -1.316 4.493 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.080 -0.816 2.435 1.00 0.00 C ATOM 396 NE1 TRP A 26 -14.720 -1.385 4.481 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.230 -1.071 3.243 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.305 -0.445 1.092 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.533 -0.991 2.736 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.611 -0.335 0.579 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.720 -0.606 1.398 1.00 0.00 C ATOM 0 H TRP A 26 -12.494 2.020 3.428 1.00 0.00 H new ATOM 0 HA TRP A 26 -9.928 0.682 3.107 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.250 -1.211 1.945 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -10.839 -1.282 3.647 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -12.726 -1.465 5.364 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.289 -1.637 5.289 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.462 -0.242 0.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.381 -1.222 3.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -15.761 -0.041 -0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.719 -0.518 0.998 1.00 0.00 H new ATOM 412 N CYS A 27 -10.662 0.661 0.413 1.00 0.00 N ATOM 413 CA CYS A 27 -10.777 1.099 -0.982 1.00 0.00 C ATOM 414 C CYS A 27 -11.164 -0.117 -1.842 1.00 0.00 C ATOM 415 O CYS A 27 -10.628 -1.200 -1.607 1.00 0.00 O ATOM 416 CB CYS A 27 -9.458 1.741 -1.451 1.00 0.00 C ATOM 417 SG CYS A 27 -9.021 3.279 -0.596 1.00 0.00 S ATOM 0 H CYS A 27 -10.247 -0.267 0.498 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.551 1.860 -1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.650 1.022 -1.313 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.527 1.942 -2.520 1.00 0.00 H new ATOM 422 N LYS A 28 -12.105 0.028 -2.788 1.00 0.00 N ATOM 423 CA LYS A 28 -12.735 -1.101 -3.513 1.00 0.00 C ATOM 424 C LYS A 28 -12.505 -1.016 -5.028 1.00 0.00 C ATOM 425 O LYS A 28 -11.487 -1.518 -5.498 1.00 0.00 O ATOM 426 CB LYS A 28 -14.202 -1.294 -3.055 1.00 0.00 C ATOM 427 CG LYS A 28 -14.779 -2.714 -3.246 1.00 0.00 C ATOM 428 CD LYS A 28 -14.764 -3.252 -4.689 1.00 0.00 C ATOM 429 CE LYS A 28 -15.397 -4.639 -4.855 1.00 0.00 C ATOM 430 NZ LYS A 28 -14.732 -5.678 -4.034 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.458 0.940 -3.079 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.235 -2.031 -3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.272 -1.032 -1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.830 -0.590 -3.601 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.217 -3.403 -2.615 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.808 -2.720 -2.886 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -15.290 -2.547 -5.332 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.732 -3.293 -5.038 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -16.451 -4.587 -4.582 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.354 -4.929 -5.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.179 -6.600 -4.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.724 -5.728 -4.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.825 -5.437 -3.027 1.00 0.00 H new ATOM 444 N LYS A 29 -13.465 -0.483 -5.799 1.00 0.00 N ATOM 445 CA LYS A 29 -13.381 -0.260 -7.257 1.00 0.00 C ATOM 446 C LYS A 29 -14.489 0.693 -7.697 1.00 0.00 C ATOM 447 O LYS A 29 -15.614 0.545 -7.226 1.00 0.00 O ATOM 448 CB LYS A 29 -13.438 -1.599 -8.022 1.00 0.00 C ATOM 449 CG LYS A 29 -12.742 -1.492 -9.390 1.00 0.00 C ATOM 450 CD LYS A 29 -12.419 -2.888 -9.942 1.00 0.00 C ATOM 451 CE LYS A 29 -11.578 -2.858 -11.221 1.00 0.00 C ATOM 452 NZ LYS A 29 -12.295 -2.225 -12.345 1.00 0.00 N1+ ATOM 0 H LYS A 29 -14.359 -0.182 -5.411 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.422 0.201 -7.494 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.961 -2.379 -7.429 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.477 -1.896 -8.163 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.384 -0.958 -10.090 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -11.824 -0.912 -9.293 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.887 -3.458 -9.180 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.351 -3.416 -10.142 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.651 -2.316 -11.032 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.301 -3.876 -11.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.688 -2.227 -13.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.167 -2.756 -12.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.537 -1.245 -12.095 1.00 0.00 H new ATOM 466 N LYS A 30 -14.166 1.732 -8.486 1.00 0.00 N ATOM 467 CA LYS A 30 -15.109 2.852 -8.722 1.00 0.00 C ATOM 468 C LYS A 30 -14.923 3.648 -10.025 1.00 0.00 C ATOM 469 O LYS A 30 -15.173 4.855 -10.065 1.00 0.00 O ATOM 470 CB LYS A 30 -15.146 3.774 -7.484 1.00 0.00 C ATOM 471 CG LYS A 30 -16.602 4.027 -7.060 1.00 0.00 C ATOM 472 CD LYS A 30 -16.827 5.448 -6.536 1.00 0.00 C ATOM 473 CE LYS A 30 -17.347 6.307 -7.694 1.00 0.00 C ATOM 474 NZ LYS A 30 -17.569 7.708 -7.286 1.00 0.00 N1+ ATOM 0 H LYS A 30 -13.272 1.825 -8.968 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.078 2.377 -8.873 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -14.594 3.317 -6.663 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -14.655 4.720 -7.710 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -17.260 3.850 -7.911 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -16.881 3.311 -6.287 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.544 5.442 -5.715 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -15.897 5.861 -6.144 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -16.632 6.278 -8.517 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -18.280 5.886 -8.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -17.920 8.255 -8.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -18.270 7.739 -6.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.673 8.119 -6.954 1.00 0.00 H new ATOM 488 N LEU A 31 -14.473 2.959 -11.072 1.00 0.00 N ATOM 489 CA LEU A 31 -14.487 3.425 -12.463 1.00 0.00 C ATOM 490 C LEU A 31 -15.447 2.556 -13.288 1.00 0.00 C ATOM 491 O LEU A 31 -15.844 1.469 -12.863 1.00 0.00 O ATOM 492 CB LEU A 31 -13.060 3.395 -13.046 1.00 0.00 C ATOM 493 CG LEU A 31 -12.233 4.682 -12.894 1.00 0.00 C ATOM 494 CD1 LEU A 31 -12.859 5.854 -13.652 1.00 0.00 C ATOM 495 CD2 LEU A 31 -11.995 5.111 -11.445 1.00 0.00 C ATOM 0 H LEU A 31 -14.073 2.026 -10.974 1.00 0.00 H new ATOM 0 HA LEU A 31 -14.841 4.455 -12.500 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -12.514 2.580 -12.571 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -13.129 3.157 -14.107 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.265 4.426 -13.325 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -12.244 6.744 -13.519 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.920 5.610 -14.713 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.860 6.044 -13.266 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.404 6.027 -11.429 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -12.953 5.289 -10.956 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -11.458 4.324 -10.916 1.00 0.00 H new