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 Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.102 X(o=-0.1,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl -169:sc= 0 (180deg=-0.145) USER MOD Single : A 9 GLN : amide:sc= -1.4 K(o=-1.4,f=-7.4!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -48:sc= 0.982 USER MOD Single : A 16 LYS NZ :NH3+ -155:sc= 1.15 (180deg=0.715) USER MOD Single : A 21 MET CE :methyl 163:sc= -0.854 (180deg=-1.52) USER MOD Single : A 28 LYS NZ :NH3+ -168:sc= 1.15 (180deg=0.989) 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 0.506 -4.278 -0.895 1.00 0.00 N ATOM 25 CA TYR A 3 -0.734 -4.744 -0.270 1.00 0.00 C ATOM 26 C TYR A 3 -1.548 -3.670 0.448 1.00 0.00 C ATOM 27 O TYR A 3 -1.189 -3.216 1.536 1.00 0.00 O ATOM 28 CB TYR A 3 -0.562 -6.063 0.500 1.00 0.00 C ATOM 29 CG TYR A 3 0.775 -6.245 1.194 1.00 0.00 C ATOM 30 CD1 TYR A 3 1.778 -7.025 0.583 1.00 0.00 C ATOM 31 CD2 TYR A 3 1.004 -5.674 2.460 1.00 0.00 C ATOM 32 CE1 TYR A 3 2.997 -7.255 1.249 1.00 0.00 C ATOM 33 CE2 TYR A 3 2.235 -5.877 3.114 1.00 0.00 C ATOM 34 CZ TYR A 3 3.233 -6.670 2.511 1.00 0.00 C ATOM 35 OH TYR A 3 4.400 -6.908 3.164 1.00 0.00 O ATOM 0 HA TYR A 3 -1.387 -4.995 -1.106 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.352 -6.133 1.248 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -0.707 -6.890 -0.195 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.611 -7.447 -0.397 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.235 -5.079 2.931 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.752 -7.879 0.794 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.415 -5.425 4.078 1.00 0.00 H new ATOM 0 HH TYR A 3 4.400 -6.428 4.018 1.00 0.00 H new ATOM 45 N CYS A 4 -2.599 -3.192 -0.218 1.00 0.00 N ATOM 46 CA CYS A 4 -3.378 -2.041 0.230 1.00 0.00 C ATOM 47 C CYS A 4 -4.823 -2.069 -0.294 1.00 0.00 C ATOM 48 O CYS A 4 -5.738 -2.364 0.474 1.00 0.00 O ATOM 49 CB CYS A 4 -2.635 -0.748 -0.139 1.00 0.00 C ATOM 50 SG CYS A 4 -1.900 -0.655 -1.794 1.00 0.00 S ATOM 0 H CYS A 4 -2.935 -3.597 -1.091 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.472 -2.084 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.331 0.084 -0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.841 -0.595 0.592 1.00 0.00 H new ATOM 55 N GLN A 5 -5.043 -1.829 -1.593 1.00 0.00 N ATOM 56 CA GLN A 5 -6.386 -1.833 -2.196 1.00 0.00 C ATOM 57 C GLN A 5 -7.050 -3.214 -2.060 1.00 0.00 C ATOM 58 O GLN A 5 -7.977 -3.376 -1.266 1.00 0.00 O ATOM 59 CB GLN A 5 -6.296 -1.316 -3.644 1.00 0.00 C ATOM 60 CG GLN A 5 -7.632 -1.319 -4.416 1.00 0.00 C ATOM 61 CD GLN A 5 -7.807 -2.470 -5.408 1.00 0.00 C ATOM 62 OE1 GLN A 5 -8.776 -3.215 -5.363 1.00 0.00 O ATOM 63 NE2 GLN A 5 -6.866 -2.756 -6.282 1.00 0.00 N ATOM 0 H GLN A 5 -4.296 -1.626 -2.257 1.00 0.00 H new ATOM 0 HA GLN A 5 -7.043 -1.151 -1.657 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.904 -0.299 -3.628 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.576 -1.927 -4.189 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.450 -1.353 -3.696 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.723 -0.377 -4.957 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.040 -2.162 -6.355 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.963 -3.571 -6.887 1.00 0.00 H new ATOM 72 N LYS A 6 -6.439 -4.264 -2.633 1.00 0.00 N ATOM 73 CA LYS A 6 -6.837 -5.671 -2.411 1.00 0.00 C ATOM 74 C LYS A 6 -6.327 -6.254 -1.074 1.00 0.00 C ATOM 75 O LYS A 6 -5.982 -7.424 -0.974 1.00 0.00 O ATOM 76 CB LYS A 6 -6.519 -6.523 -3.657 1.00 0.00 C ATOM 77 CG LYS A 6 -7.344 -7.830 -3.693 1.00 0.00 C ATOM 78 CD LYS A 6 -7.417 -8.447 -5.095 1.00 0.00 C ATOM 79 CE LYS A 6 -6.071 -8.989 -5.577 1.00 0.00 C ATOM 80 NZ LYS A 6 -5.741 -10.287 -4.947 1.00 0.00 N1+ ATOM 0 H LYS A 6 -5.648 -4.163 -3.269 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.919 -5.700 -2.287 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.723 -5.941 -4.556 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.456 -6.765 -3.669 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.903 -8.552 -3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.354 -7.627 -3.337 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.149 -9.255 -5.093 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.774 -7.695 -5.799 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.094 -9.107 -6.660 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.287 -8.266 -5.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.821 -10.620 -5.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.694 -10.170 -3.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.476 -10.984 -5.183 1.00 0.00 H new ATOM 94 N TRP A 7 -6.296 -5.426 -0.029 1.00 0.00 N ATOM 95 CA TRP A 7 -6.140 -5.832 1.378 1.00 0.00 C ATOM 96 C TRP A 7 -6.965 -4.922 2.319 1.00 0.00 C ATOM 97 O TRP A 7 -6.872 -5.037 3.539 1.00 0.00 O ATOM 98 CB TRP A 7 -4.643 -5.891 1.735 1.00 0.00 C ATOM 99 CG TRP A 7 -4.246 -6.561 3.026 1.00 0.00 C ATOM 100 CD1 TRP A 7 -4.671 -7.770 3.471 1.00 0.00 C ATOM 101 CD2 TRP A 7 -3.257 -6.115 4.008 1.00 0.00 C ATOM 102 NE1 TRP A 7 -4.016 -8.099 4.645 1.00 0.00 N ATOM 103 CE2 TRP A 7 -3.091 -7.139 4.987 1.00 0.00 C ATOM 104 CE3 TRP A 7 -2.460 -4.961 4.160 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -2.147 -7.053 6.018 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -1.529 -4.848 5.211 1.00 0.00 C ATOM 107 CH2 TRP A 7 -1.363 -5.894 6.134 1.00 0.00 C ATOM 0 H TRP A 7 -6.382 -4.415 -0.138 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.544 -6.834 1.518 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.126 -6.401 0.922 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.266 -4.869 1.760 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -5.411 -8.385 2.981 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.196 -8.944 5.187 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.566 -4.148 3.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.024 -7.868 6.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -0.938 -3.949 5.308 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.636 -5.807 6.928 1.00 0.00 H new ATOM 118 N MET A 8 -7.843 -4.075 1.757 1.00 0.00 N ATOM 119 CA MET A 8 -8.833 -3.262 2.476 1.00 0.00 C ATOM 120 C MET A 8 -8.225 -2.289 3.501 1.00 0.00 C ATOM 121 O MET A 8 -8.578 -2.261 4.675 1.00 0.00 O ATOM 122 CB MET A 8 -9.983 -4.155 2.976 1.00 0.00 C ATOM 123 CG MET A 8 -10.835 -4.573 1.770 1.00 0.00 C ATOM 124 SD MET A 8 -11.947 -5.979 2.005 1.00 0.00 S ATOM 125 CE MET A 8 -10.744 -7.329 2.164 1.00 0.00 C ATOM 0 H MET A 8 -7.883 -3.934 0.748 1.00 0.00 H new ATOM 0 HA MET A 8 -9.284 -2.561 1.774 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.586 -5.035 3.483 1.00 0.00 H new ATOM 0 HB3 MET A 8 -10.592 -3.617 3.702 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.433 -3.715 1.463 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.163 -4.806 0.944 1.00 0.00 H new ATOM 0 HE1 MET A 8 -11.263 -8.286 2.119 1.00 0.00 H new ATOM 0 HE2 MET A 8 -10.021 -7.270 1.351 1.00 0.00 H new ATOM 0 HE3 MET A 8 -10.224 -7.243 3.118 1.00 0.00 H new ATOM 135 N GLN A 9 -7.344 -1.432 2.983 1.00 0.00 N ATOM 136 CA GLN A 9 -6.506 -0.425 3.653 1.00 0.00 C ATOM 137 C GLN A 9 -7.187 0.704 4.477 1.00 0.00 C ATOM 138 O GLN A 9 -6.761 1.855 4.390 1.00 0.00 O ATOM 139 CB GLN A 9 -5.563 0.158 2.581 1.00 0.00 C ATOM 140 CG GLN A 9 -6.313 0.834 1.407 1.00 0.00 C ATOM 141 CD GLN A 9 -5.398 1.531 0.408 1.00 0.00 C ATOM 142 OE1 GLN A 9 -5.633 1.535 -0.788 1.00 0.00 O ATOM 143 NE2 GLN A 9 -4.342 2.183 0.842 1.00 0.00 N ATOM 0 H GLN A 9 -7.179 -1.422 1.976 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.997 -0.965 4.451 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.901 0.887 3.048 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.933 -0.640 2.189 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.900 0.080 0.882 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.016 1.563 1.810 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.124 2.195 1.838 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.741 2.677 0.182 1.00 0.00 H new ATOM 152 N THR A 10 -8.175 0.415 5.327 1.00 0.00 N ATOM 153 CA THR A 10 -8.509 1.212 6.537 1.00 0.00 C ATOM 154 C THR A 10 -8.537 2.740 6.329 1.00 0.00 C ATOM 155 O THR A 10 -7.679 3.449 6.859 1.00 0.00 O ATOM 156 CB THR A 10 -7.571 0.813 7.695 1.00 0.00 C ATOM 157 OG1 THR A 10 -7.413 -0.589 7.719 1.00 0.00 O ATOM 158 CG2 THR A 10 -8.153 1.203 9.051 1.00 0.00 C ATOM 0 H THR A 10 -8.785 -0.393 5.202 1.00 0.00 H new ATOM 0 HA THR A 10 -9.540 0.964 6.788 1.00 0.00 H new ATOM 0 HB THR A 10 -6.626 1.330 7.528 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.815 -0.838 8.455 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.464 0.906 9.842 1.00 0.00 H new ATOM 0 HG22 THR A 10 -8.302 2.282 9.086 1.00 0.00 H new ATOM 0 HG23 THR A 10 -9.109 0.700 9.195 1.00 0.00 H new ATOM 166 N CYS A 11 -9.379 3.248 5.422 1.00 0.00 N ATOM 167 CA CYS A 11 -9.151 4.575 4.835 1.00 0.00 C ATOM 168 C CYS A 11 -9.635 5.763 5.693 1.00 0.00 C ATOM 169 O CYS A 11 -10.714 5.742 6.283 1.00 0.00 O ATOM 170 CB CYS A 11 -9.643 4.607 3.389 1.00 0.00 C ATOM 171 SG CYS A 11 -8.955 5.950 2.384 1.00 0.00 S ATOM 0 H CYS A 11 -10.213 2.769 5.082 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.072 4.729 4.823 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -9.399 3.656 2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.730 4.693 3.391 1.00 0.00 H new ATOM 176 N ASP A 12 -8.814 6.816 5.688 1.00 0.00 N ATOM 177 CA ASP A 12 -8.891 8.073 6.439 1.00 0.00 C ATOM 178 C ASP A 12 -8.497 9.224 5.478 1.00 0.00 C ATOM 179 O ASP A 12 -7.844 8.967 4.464 1.00 0.00 O ATOM 180 CB ASP A 12 -7.864 8.034 7.590 1.00 0.00 C ATOM 181 CG ASP A 12 -7.969 6.886 8.604 1.00 0.00 C ATOM 182 OD1 ASP A 12 -6.917 6.440 9.119 1.00 0.00 O ATOM 183 OD2 ASP A 12 -9.084 6.506 9.017 1.00 0.00 O1- ATOM 0 H ASP A 12 -7.987 6.808 5.091 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.895 8.218 6.838 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -6.868 8.001 7.149 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.939 8.973 8.138 1.00 0.00 H new ATOM 188 N SER A 13 -8.701 10.502 5.843 1.00 0.00 N ATOM 189 CA SER A 13 -8.256 11.679 5.043 1.00 0.00 C ATOM 190 C SER A 13 -6.721 11.888 5.010 1.00 0.00 C ATOM 191 O SER A 13 -6.211 12.956 4.655 1.00 0.00 O ATOM 192 CB SER A 13 -8.993 12.952 5.500 1.00 0.00 C ATOM 193 OG SER A 13 -8.557 14.094 4.777 1.00 0.00 O ATOM 0 H SER A 13 -9.181 10.759 6.705 1.00 0.00 H new ATOM 0 HA SER A 13 -8.528 11.460 4.010 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.066 12.821 5.363 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.825 13.108 6.565 1.00 0.00 H new ATOM 0 HG SER A 13 -7.577 14.119 4.765 1.00 0.00 H new ATOM 199 N GLU A 14 -5.975 10.885 5.449 1.00 0.00 N ATOM 200 CA GLU A 14 -4.518 10.832 5.540 1.00 0.00 C ATOM 201 C GLU A 14 -3.950 9.538 4.930 1.00 0.00 C ATOM 202 O GLU A 14 -2.741 9.298 5.002 1.00 0.00 O ATOM 203 CB GLU A 14 -4.131 10.984 7.019 1.00 0.00 C ATOM 204 CG GLU A 14 -4.733 9.899 7.930 1.00 0.00 C ATOM 205 CD GLU A 14 -4.228 9.975 9.371 1.00 0.00 C ATOM 206 OE1 GLU A 14 -4.963 9.558 10.295 1.00 0.00 O ATOM 207 OE2 GLU A 14 -3.089 10.439 9.617 1.00 0.00 O1- ATOM 0 H GLU A 14 -6.403 10.019 5.777 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.084 11.645 4.959 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.045 10.957 7.106 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.455 11.963 7.372 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.819 9.992 7.927 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.496 8.917 7.520 1.00 0.00 H new ATOM 214 N ARG A 15 -4.818 8.666 4.388 1.00 0.00 N ATOM 215 CA ARG A 15 -4.450 7.322 3.933 1.00 0.00 C ATOM 216 C ARG A 15 -4.102 7.329 2.449 1.00 0.00 C ATOM 217 O ARG A 15 -4.858 7.794 1.597 1.00 0.00 O ATOM 218 CB ARG A 15 -5.558 6.309 4.275 1.00 0.00 C ATOM 219 CG ARG A 15 -4.997 4.926 4.651 1.00 0.00 C ATOM 220 CD ARG A 15 -4.636 4.096 3.391 1.00 0.00 C ATOM 221 NE ARG A 15 -3.397 3.334 3.692 1.00 0.00 N ATOM 222 CZ ARG A 15 -3.230 2.491 4.701 1.00 0.00 C ATOM 223 NH1 ARG A 15 -4.211 2.082 5.442 1.00 0.00 N ATOM 224 NH2 ARG A 15 -2.060 2.018 5.013 1.00 0.00 N1+ ATOM 0 H ARG A 15 -5.806 8.881 4.254 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.554 7.004 4.466 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.154 6.693 5.103 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.228 6.206 3.421 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.110 5.049 5.273 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.732 4.384 5.247 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.449 3.417 3.134 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.484 4.750 2.533 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.604 3.472 3.066 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.159 2.410 5.259 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.035 1.432 6.208 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.238 2.294 4.475 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.964 1.371 5.795 1.00 0.00 H new ATOM 238 N LYS A 16 -2.988 6.667 2.146 1.00 0.00 N ATOM 239 CA LYS A 16 -2.362 6.513 0.829 1.00 0.00 C ATOM 240 C LYS A 16 -3.132 5.499 -0.040 1.00 0.00 C ATOM 241 O LYS A 16 -2.689 4.372 -0.264 1.00 0.00 O ATOM 242 CB LYS A 16 -0.863 6.196 1.045 1.00 0.00 C ATOM 243 CG LYS A 16 -0.022 7.370 1.605 1.00 0.00 C ATOM 244 CD LYS A 16 -0.418 7.832 3.022 1.00 0.00 C ATOM 245 CE LYS A 16 0.548 8.836 3.640 1.00 0.00 C ATOM 246 NZ LYS A 16 0.104 9.225 5.000 1.00 0.00 N1+ ATOM 0 H LYS A 16 -2.455 6.185 2.870 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.414 7.436 0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.780 5.351 1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.433 5.881 0.094 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.027 7.075 1.615 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.108 8.217 0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.412 8.277 2.983 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.484 6.960 3.672 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.547 8.403 3.689 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.614 9.721 3.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.483 10.165 5.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.935 9.253 5.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.453 8.530 5.691 1.00 0.00 H new ATOM 260 N CYS A 17 -4.382 5.848 -0.355 1.00 0.00 N ATOM 261 CA CYS A 17 -5.380 5.011 -1.023 1.00 0.00 C ATOM 262 C CYS A 17 -4.886 4.618 -2.421 1.00 0.00 C ATOM 263 O CYS A 17 -4.824 5.462 -3.315 1.00 0.00 O ATOM 264 CB CYS A 17 -6.697 5.797 -1.085 1.00 0.00 C ATOM 265 SG CYS A 17 -8.126 4.914 -1.770 1.00 0.00 S ATOM 0 H CYS A 17 -4.745 6.776 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.543 4.086 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.948 6.125 -0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.532 6.695 -1.680 1.00 0.00 H new ATOM 270 N CYS A 18 -4.496 3.358 -2.613 1.00 0.00 N ATOM 271 CA CYS A 18 -3.654 2.928 -3.735 1.00 0.00 C ATOM 272 C CYS A 18 -4.328 3.041 -5.114 1.00 0.00 C ATOM 273 O CYS A 18 -3.632 3.028 -6.126 1.00 0.00 O ATOM 274 CB CYS A 18 -3.184 1.495 -3.467 1.00 0.00 C ATOM 275 SG CYS A 18 -1.894 1.338 -2.203 1.00 0.00 S ATOM 0 H CYS A 18 -4.758 2.596 -1.987 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.807 3.612 -3.787 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.044 0.897 -3.164 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.812 1.070 -4.399 1.00 0.00 H new ATOM 280 N GLU A 19 -5.654 3.203 -5.159 1.00 0.00 N ATOM 281 CA GLU A 19 -6.430 3.381 -6.393 1.00 0.00 C ATOM 282 C GLU A 19 -7.397 4.584 -6.362 1.00 0.00 C ATOM 283 O GLU A 19 -8.175 4.782 -7.298 1.00 0.00 O ATOM 284 CB GLU A 19 -7.168 2.066 -6.713 1.00 0.00 C ATOM 285 CG GLU A 19 -6.270 0.871 -7.064 1.00 0.00 C ATOM 286 CD GLU A 19 -5.406 1.098 -8.307 1.00 0.00 C ATOM 287 OE1 GLU A 19 -5.641 2.069 -9.064 1.00 0.00 O ATOM 288 OE2 GLU A 19 -4.427 0.341 -8.485 1.00 0.00 O1- ATOM 0 H GLU A 19 -6.233 3.214 -4.319 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.726 3.619 -7.190 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.782 1.796 -5.854 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.847 2.245 -7.547 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.621 0.653 -6.216 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.895 -0.008 -7.222 1.00 0.00 H new ATOM 295 N GLY A 20 -7.379 5.380 -5.284 1.00 0.00 N ATOM 296 CA GLY A 20 -8.215 6.579 -5.119 1.00 0.00 C ATOM 297 C GLY A 20 -9.735 6.352 -5.043 1.00 0.00 C ATOM 298 O GLY A 20 -10.501 7.303 -5.217 1.00 0.00 O ATOM 0 H GLY A 20 -6.770 5.205 -4.485 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.901 7.091 -4.210 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.012 7.253 -5.951 1.00 0.00 H new ATOM 302 N MET A 21 -10.175 5.103 -4.855 1.00 0.00 N ATOM 303 CA MET A 21 -11.570 4.655 -4.960 1.00 0.00 C ATOM 304 C MET A 21 -12.176 4.291 -3.597 1.00 0.00 C ATOM 305 O MET A 21 -11.650 3.437 -2.884 1.00 0.00 O ATOM 306 CB MET A 21 -11.688 3.497 -5.970 1.00 0.00 C ATOM 307 CG MET A 21 -10.717 2.337 -5.698 1.00 0.00 C ATOM 308 SD MET A 21 -10.756 0.934 -6.848 1.00 0.00 S ATOM 309 CE MET A 21 -10.537 1.763 -8.446 1.00 0.00 C ATOM 0 H MET A 21 -9.540 4.342 -4.615 1.00 0.00 H new ATOM 0 HA MET A 21 -12.157 5.494 -5.333 1.00 0.00 H new ATOM 0 HB2 MET A 21 -12.709 3.116 -5.954 1.00 0.00 H new ATOM 0 HB3 MET A 21 -11.507 3.882 -6.973 1.00 0.00 H new ATOM 0 HG2 MET A 21 -9.704 2.739 -5.691 1.00 0.00 H new ATOM 0 HG3 MET A 21 -10.917 1.958 -4.696 1.00 0.00 H new ATOM 0 HE1 MET A 21 -10.241 1.031 -9.198 1.00 0.00 H new ATOM 0 HE2 MET A 21 -11.475 2.231 -8.744 1.00 0.00 H new ATOM 0 HE3 MET A 21 -9.763 2.525 -8.357 1.00 0.00 H new ATOM 319 N VAL A 22 -13.306 4.924 -3.267 1.00 0.00 N ATOM 320 CA VAL A 22 -14.133 4.651 -2.081 1.00 0.00 C ATOM 321 C VAL A 22 -13.360 4.595 -0.761 1.00 0.00 C ATOM 322 O VAL A 22 -13.260 3.538 -0.143 1.00 0.00 O ATOM 323 CB VAL A 22 -15.073 3.439 -2.268 1.00 0.00 C ATOM 324 CG1 VAL A 22 -16.212 3.464 -1.240 1.00 0.00 C ATOM 325 CG2 VAL A 22 -15.723 3.382 -3.655 1.00 0.00 C ATOM 0 H VAL A 22 -13.689 5.674 -3.843 1.00 0.00 H new ATOM 0 HA VAL A 22 -14.769 5.532 -1.991 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.434 2.565 -2.138 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -16.859 2.600 -1.393 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -15.795 3.431 -0.234 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -16.792 4.379 -1.362 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.370 2.507 -3.718 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -16.315 4.283 -3.817 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.947 3.315 -4.418 1.00 0.00 H new ATOM 335 N CYS A 23 -12.878 5.748 -0.286 1.00 0.00 N ATOM 336 CA CYS A 23 -12.250 5.900 1.031 1.00 0.00 C ATOM 337 C CYS A 23 -13.287 5.835 2.179 1.00 0.00 C ATOM 338 O CYS A 23 -13.460 6.782 2.952 1.00 0.00 O ATOM 339 CB CYS A 23 -11.400 7.180 1.031 1.00 0.00 C ATOM 340 SG CYS A 23 -10.335 7.435 2.480 1.00 0.00 S ATOM 0 H CYS A 23 -12.914 6.619 -0.816 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.584 5.059 1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.771 7.174 0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.069 8.036 0.943 1.00 0.00 H new ATOM 345 N ARG A 24 -14.030 4.725 2.264 1.00 0.00 N ATOM 346 CA ARG A 24 -14.985 4.393 3.331 1.00 0.00 C ATOM 347 C ARG A 24 -14.627 3.035 3.922 1.00 0.00 C ATOM 348 O ARG A 24 -14.725 2.029 3.232 1.00 0.00 O ATOM 349 CB ARG A 24 -16.448 4.430 2.842 1.00 0.00 C ATOM 350 CG ARG A 24 -17.056 5.841 2.767 1.00 0.00 C ATOM 351 CD ARG A 24 -16.755 6.460 1.389 1.00 0.00 C ATOM 352 NE ARG A 24 -17.272 7.826 1.487 1.00 0.00 N ATOM 353 CZ ARG A 24 -17.880 8.516 0.544 1.00 0.00 C ATOM 354 NH1 ARG A 24 -18.027 8.120 -0.689 1.00 0.00 N ATOM 355 NH2 ARG A 24 -18.368 9.672 0.862 1.00 0.00 N1+ ATOM 0 H ARG A 24 -13.979 3.995 1.553 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.910 5.154 4.108 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.500 3.972 1.854 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -17.057 3.820 3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -18.133 5.793 2.928 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.643 6.468 3.557 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.686 6.453 1.174 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.244 5.906 0.588 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.148 8.295 2.384 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.657 7.216 -0.982 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.512 8.715 -1.361 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -18.275 10.020 1.816 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.846 10.235 0.158 1.00 0.00 H new ATOM 369 N LEU A 25 -14.131 3.031 5.162 1.00 0.00 N ATOM 370 CA LEU A 25 -13.560 1.890 5.908 1.00 0.00 C ATOM 371 C LEU A 25 -12.356 1.167 5.259 1.00 0.00 C ATOM 372 O LEU A 25 -11.617 0.484 5.964 1.00 0.00 O ATOM 373 CB LEU A 25 -14.660 0.879 6.292 1.00 0.00 C ATOM 374 CG LEU A 25 -15.822 1.459 7.123 1.00 0.00 C ATOM 375 CD1 LEU A 25 -16.990 1.927 6.248 1.00 0.00 C ATOM 376 CD2 LEU A 25 -16.369 0.386 8.066 1.00 0.00 C ATOM 0 H LEU A 25 -14.113 3.886 5.718 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.136 2.353 6.799 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -15.068 0.446 5.379 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -14.203 0.065 6.854 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.418 2.312 7.668 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -17.782 2.327 6.881 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -16.645 2.703 5.565 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -17.375 1.084 5.674 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -17.190 0.800 8.651 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -16.730 -0.461 7.483 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.577 0.053 8.737 1.00 0.00 H new ATOM 388 N TRP A 26 -12.131 1.311 3.953 1.00 0.00 N ATOM 389 CA TRP A 26 -11.087 0.693 3.124 1.00 0.00 C ATOM 390 C TRP A 26 -10.885 1.501 1.824 1.00 0.00 C ATOM 391 O TRP A 26 -11.278 2.660 1.789 1.00 0.00 O ATOM 392 CB TRP A 26 -11.416 -0.801 2.887 1.00 0.00 C ATOM 393 CG TRP A 26 -12.832 -1.264 3.077 1.00 0.00 C ATOM 394 CD1 TRP A 26 -13.285 -1.922 4.168 1.00 0.00 C ATOM 395 CD2 TRP A 26 -14.027 -0.927 2.301 1.00 0.00 C ATOM 396 NE1 TRP A 26 -14.650 -2.076 4.089 1.00 0.00 N ATOM 397 CE2 TRP A 26 -15.161 -1.500 2.952 1.00 0.00 C ATOM 398 CE3 TRP A 26 -14.280 -0.189 1.124 1.00 0.00 C ATOM 399 CZ2 TRP A 26 -16.460 -1.413 2.437 1.00 0.00 C ATOM 400 CZ3 TRP A 26 -15.585 -0.079 0.603 1.00 0.00 C ATOM 401 CH2 TRP A 26 -16.671 -0.701 1.247 1.00 0.00 C ATOM 0 H TRP A 26 -12.729 1.919 3.393 1.00 0.00 H new ATOM 0 HA TRP A 26 -10.130 0.719 3.645 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -11.121 -1.047 1.867 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -10.783 -1.389 3.552 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -12.667 -2.274 4.981 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.213 -2.559 4.789 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -13.461 0.298 0.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -17.286 -1.886 2.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -15.753 0.489 -0.300 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -17.663 -0.630 0.826 1.00 0.00 H new ATOM 412 N CYS A 27 -10.301 0.917 0.769 1.00 0.00 N ATOM 413 CA CYS A 27 -10.401 1.409 -0.612 1.00 0.00 C ATOM 414 C CYS A 27 -10.769 0.239 -1.537 1.00 0.00 C ATOM 415 O CYS A 27 -10.100 -0.797 -1.511 1.00 0.00 O ATOM 416 CB CYS A 27 -9.113 2.109 -1.072 1.00 0.00 C ATOM 417 SG CYS A 27 -8.766 3.692 -0.265 1.00 0.00 S ATOM 0 H CYS A 27 -9.735 0.073 0.853 1.00 0.00 H new ATOM 0 HA CYS A 27 -11.186 2.164 -0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.272 1.438 -0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.172 2.273 -2.148 1.00 0.00 H new ATOM 422 N LYS A 28 -11.867 0.380 -2.289 1.00 0.00 N ATOM 423 CA LYS A 28 -12.545 -0.657 -3.099 1.00 0.00 C ATOM 424 C LYS A 28 -13.257 0.011 -4.285 1.00 0.00 C ATOM 425 O LYS A 28 -13.597 1.187 -4.200 1.00 0.00 O ATOM 426 CB LYS A 28 -13.583 -1.415 -2.238 1.00 0.00 C ATOM 427 CG LYS A 28 -13.033 -2.270 -1.080 1.00 0.00 C ATOM 428 CD LYS A 28 -12.369 -3.577 -1.544 1.00 0.00 C ATOM 429 CE LYS A 28 -13.371 -4.726 -1.726 1.00 0.00 C ATOM 430 NZ LYS A 28 -13.951 -5.203 -0.443 1.00 0.00 N1+ ATOM 0 H LYS A 28 -12.343 1.280 -2.357 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.802 -1.366 -3.463 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.277 -0.685 -1.821 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -14.160 -2.065 -2.896 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.307 -1.682 -0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.848 -2.508 -0.396 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.851 -3.401 -2.487 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.613 -3.873 -0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.177 -4.397 -2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.874 -5.558 -2.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.456 -6.098 -0.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.189 -5.353 0.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.615 -4.492 -0.077 1.00 0.00 H new ATOM 444 N LYS A 29 -13.522 -0.688 -5.397 1.00 0.00 N ATOM 445 CA LYS A 29 -14.145 -0.053 -6.579 1.00 0.00 C ATOM 446 C LYS A 29 -15.667 0.118 -6.432 1.00 0.00 C ATOM 447 O LYS A 29 -16.364 -0.852 -6.130 1.00 0.00 O ATOM 448 CB LYS A 29 -13.794 -0.829 -7.861 1.00 0.00 C ATOM 449 CG LYS A 29 -13.894 0.096 -9.087 1.00 0.00 C ATOM 450 CD LYS A 29 -13.811 -0.655 -10.418 1.00 0.00 C ATOM 451 CE LYS A 29 -15.171 -1.280 -10.719 1.00 0.00 C ATOM 452 NZ LYS A 29 -15.175 -1.959 -12.025 1.00 0.00 N1+ ATOM 0 H LYS A 29 -13.320 -1.682 -5.508 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.729 0.952 -6.654 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.785 -1.235 -7.784 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.470 -1.676 -7.979 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.835 0.644 -9.045 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.093 0.834 -9.043 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.524 0.027 -11.218 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.044 -1.428 -10.368 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.426 -1.994 -9.936 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.939 -0.506 -10.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.113 -2.372 -12.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.956 -1.272 -12.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.459 -2.713 -12.026 1.00 0.00 H new ATOM 466 N LYS A 30 -16.186 1.294 -6.808 1.00 0.00 N ATOM 467 CA LYS A 30 -17.615 1.593 -7.053 1.00 0.00 C ATOM 468 C LYS A 30 -17.709 2.635 -8.174 1.00 0.00 C ATOM 469 O LYS A 30 -17.454 3.818 -7.919 1.00 0.00 O ATOM 470 CB LYS A 30 -18.254 2.099 -5.744 1.00 0.00 C ATOM 471 CG LYS A 30 -19.740 2.486 -5.849 1.00 0.00 C ATOM 472 CD LYS A 30 -20.156 3.472 -4.742 1.00 0.00 C ATOM 473 CE LYS A 30 -19.945 2.984 -3.306 1.00 0.00 C ATOM 474 NZ LYS A 30 -20.813 1.836 -2.977 1.00 0.00 N1+ ATOM 0 H LYS A 30 -15.594 2.111 -6.959 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.157 0.701 -7.367 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -18.149 1.325 -4.984 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -17.693 2.966 -5.395 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -19.931 2.934 -6.824 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -20.354 1.588 -5.785 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -19.598 4.398 -4.877 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -21.211 3.713 -4.873 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.902 2.700 -3.170 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -20.146 3.801 -2.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -20.638 1.538 -1.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -21.810 2.113 -3.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -20.604 1.047 -3.621 1.00 0.00 H new ATOM 488 N LEU A 31 -17.920 2.195 -9.414 1.00 0.00 N ATOM 489 CA LEU A 31 -17.775 3.018 -10.626 1.00 0.00 C ATOM 490 C LEU A 31 -18.637 2.515 -11.800 1.00 0.00 C ATOM 491 O LEU A 31 -18.711 1.316 -12.048 1.00 0.00 O ATOM 492 CB LEU A 31 -16.268 3.090 -10.973 1.00 0.00 C ATOM 493 CG LEU A 31 -15.916 3.781 -12.310 1.00 0.00 C ATOM 494 CD1 LEU A 31 -14.630 4.594 -12.186 1.00 0.00 C ATOM 495 CD2 LEU A 31 -15.686 2.764 -13.431 1.00 0.00 C ATOM 0 H LEU A 31 -18.203 1.236 -9.614 1.00 0.00 H new ATOM 0 HA LEU A 31 -18.153 4.022 -10.431 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -15.754 3.616 -10.168 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -15.871 2.075 -10.995 1.00 0.00 H new ATOM 0 HG LEU A 31 -16.764 4.423 -12.547 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -14.406 5.069 -13.141 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -14.756 5.360 -11.421 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.808 3.934 -11.908 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -15.441 3.289 -14.354 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.862 2.104 -13.160 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -16.591 2.174 -13.578 1.00 0.00 H new