USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= -0.0283 (180deg=-0.0283) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 1.2 (180deg=1.09) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= 1.3 (180deg=0.649) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -167:sc= -0.0704 (180deg=-0.382) USER MOD Single : A 26 LYS NZ :NH3+ 171:sc= -0.0196 (180deg=-0.115) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 7.734 -9.081 0.568 1.00 0.00 N ATOM 16 CA CYS A 2 7.219 -7.757 0.656 1.00 0.00 C ATOM 17 C CYS A 2 7.113 -7.155 -0.692 1.00 0.00 C ATOM 18 O CYS A 2 7.779 -7.594 -1.642 1.00 0.00 O ATOM 19 CB CYS A 2 8.109 -6.902 1.499 1.00 0.00 C ATOM 20 SG CYS A 2 9.861 -6.912 1.022 1.00 0.00 S ATOM 0 HA CYS A 2 6.230 -7.811 1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.744 -5.876 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.028 -7.231 2.535 1.00 0.00 H new ATOM 25 N ARG A 3 6.303 -6.156 -0.789 1.00 0.00 N ATOM 26 CA ARG A 3 6.140 -5.467 -2.032 1.00 0.00 C ATOM 27 C ARG A 3 7.215 -4.444 -2.190 1.00 0.00 C ATOM 28 O ARG A 3 7.502 -3.660 -1.259 1.00 0.00 O ATOM 29 CB ARG A 3 4.775 -4.788 -2.198 1.00 0.00 C ATOM 30 CG ARG A 3 3.593 -5.703 -2.464 1.00 0.00 C ATOM 31 CD ARG A 3 3.101 -6.373 -1.213 1.00 0.00 C ATOM 32 NE ARG A 3 1.964 -7.240 -1.481 1.00 0.00 N ATOM 33 CZ ARG A 3 1.270 -7.928 -0.574 1.00 0.00 C ATOM 34 NH1 ARG A 3 1.627 -7.911 0.721 1.00 0.00 N ATOM 35 NH2 ARG A 3 0.228 -8.649 -0.974 1.00 0.00 N ATOM 0 H ARG A 3 5.739 -5.794 -0.020 1.00 0.00 H new ATOM 0 HA ARG A 3 6.206 -6.231 -2.806 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.567 -4.215 -1.295 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.846 -4.074 -3.019 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.782 -5.126 -2.908 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.880 -6.462 -3.192 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.908 -6.957 -0.771 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.818 -5.616 -0.482 1.00 0.00 H new ATOM 0 HE ARG A 3 1.670 -7.330 -2.454 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.437 -7.368 1.020 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.088 -8.441 1.406 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.029 -8.670 -1.961 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -0.315 -9.182 -0.294 1.00 0.00 H new ATOM 49 N TYR A 4 7.826 -4.456 -3.334 1.00 0.00 N ATOM 50 CA TYR A 4 8.793 -3.515 -3.674 1.00 0.00 C ATOM 51 C TYR A 4 8.093 -2.348 -4.338 1.00 0.00 C ATOM 52 O TYR A 4 6.866 -2.215 -4.218 1.00 0.00 O ATOM 53 CB TYR A 4 9.825 -4.161 -4.572 1.00 0.00 C ATOM 54 CG TYR A 4 10.652 -5.209 -3.863 1.00 0.00 C ATOM 55 CD1 TYR A 4 11.632 -4.839 -2.947 1.00 0.00 C ATOM 56 CD2 TYR A 4 10.455 -6.563 -4.101 1.00 0.00 C ATOM 57 CE1 TYR A 4 12.378 -5.784 -2.293 1.00 0.00 C ATOM 58 CE2 TYR A 4 11.207 -7.513 -3.441 1.00 0.00 C ATOM 59 CZ TYR A 4 12.167 -7.110 -2.536 1.00 0.00 C ATOM 60 OH TYR A 4 12.911 -8.043 -1.853 1.00 0.00 O ATOM 0 H TYR A 4 7.646 -5.148 -4.062 1.00 0.00 H new ATOM 0 HA TYR A 4 9.322 -3.144 -2.796 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.322 -4.618 -5.424 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.487 -3.391 -4.968 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.807 -3.792 -2.749 1.00 0.00 H new ATOM 0 HD2 TYR A 4 9.704 -6.876 -4.811 1.00 0.00 H new ATOM 0 HE1 TYR A 4 13.134 -5.479 -1.584 1.00 0.00 H new ATOM 0 HE2 TYR A 4 11.045 -8.564 -3.631 1.00 0.00 H new ATOM 0 HH TYR A 4 12.645 -8.943 -2.134 1.00 0.00 H new ATOM 70 N MET A 5 8.818 -1.520 -5.029 1.00 0.00 N ATOM 71 CA MET A 5 8.236 -0.316 -5.562 1.00 0.00 C ATOM 72 C MET A 5 7.212 -0.663 -6.622 1.00 0.00 C ATOM 73 O MET A 5 7.444 -1.544 -7.455 1.00 0.00 O ATOM 74 CB MET A 5 9.302 0.616 -6.112 1.00 0.00 C ATOM 75 CG MET A 5 8.868 2.057 -6.170 1.00 0.00 C ATOM 76 SD MET A 5 10.108 3.131 -6.878 1.00 0.00 S ATOM 77 CE MET A 5 9.478 4.724 -6.370 1.00 0.00 C ATOM 0 H MET A 5 9.808 -1.651 -5.238 1.00 0.00 H new ATOM 0 HA MET A 5 7.733 0.213 -4.752 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.196 0.539 -5.493 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.579 0.288 -7.114 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.952 2.132 -6.757 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.630 2.400 -5.163 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.140 5.510 -6.733 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.480 4.870 -6.784 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.429 4.766 -5.282 1.00 0.00 H new ATOM 87 N PHE A 6 6.059 -0.007 -6.525 1.00 0.00 N ATOM 88 CA PHE A 6 4.905 -0.198 -7.413 1.00 0.00 C ATOM 89 C PHE A 6 4.136 -1.481 -7.085 1.00 0.00 C ATOM 90 O PHE A 6 3.203 -1.866 -7.805 1.00 0.00 O ATOM 91 CB PHE A 6 5.268 -0.093 -8.910 1.00 0.00 C ATOM 92 CG PHE A 6 5.861 1.239 -9.280 1.00 0.00 C ATOM 93 CD1 PHE A 6 5.051 2.314 -9.601 1.00 0.00 C ATOM 94 CD2 PHE A 6 7.231 1.416 -9.292 1.00 0.00 C ATOM 95 CE1 PHE A 6 5.600 3.538 -9.927 1.00 0.00 C ATOM 96 CE2 PHE A 6 7.787 2.626 -9.613 1.00 0.00 C ATOM 97 CZ PHE A 6 6.972 3.694 -9.931 1.00 0.00 C ATOM 0 H PHE A 6 5.892 0.696 -5.805 1.00 0.00 H new ATOM 0 HA PHE A 6 4.230 0.635 -7.217 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.976 -0.882 -9.162 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.373 -0.265 -9.508 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.978 2.194 -9.596 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.875 0.585 -9.044 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.959 4.370 -10.178 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.860 2.744 -9.617 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.407 4.650 -10.183 1.00 0.00 H new ATOM 107 N GLY A 7 4.531 -2.138 -5.995 1.00 0.00 N ATOM 108 CA GLY A 7 3.782 -3.262 -5.486 1.00 0.00 C ATOM 109 C GLY A 7 2.600 -2.728 -4.725 1.00 0.00 C ATOM 110 O GLY A 7 2.666 -1.602 -4.242 1.00 0.00 O ATOM 0 H GLY A 7 5.365 -1.904 -5.456 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.451 -3.901 -6.305 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.408 -3.874 -4.837 1.00 0.00 H new ATOM 114 N ASP A 8 1.555 -3.502 -4.581 1.00 0.00 N ATOM 115 CA ASP A 8 0.315 -2.975 -3.999 1.00 0.00 C ATOM 116 C ASP A 8 0.329 -3.110 -2.529 1.00 0.00 C ATOM 117 O ASP A 8 0.766 -4.132 -1.988 1.00 0.00 O ATOM 118 CB ASP A 8 -0.892 -3.674 -4.575 1.00 0.00 C ATOM 119 CG ASP A 8 -2.237 -3.100 -4.146 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.829 -2.299 -4.920 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.755 -3.476 -3.063 1.00 0.00 O ATOM 0 H ASP A 8 1.521 -4.486 -4.849 1.00 0.00 H new ATOM 0 HA ASP A 8 0.252 -1.916 -4.251 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.829 -3.638 -5.663 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.855 -4.725 -4.289 1.00 0.00 H new ATOM 126 N CYS A 9 -0.155 -2.130 -1.879 1.00 0.00 N ATOM 127 CA CYS A 9 -0.101 -2.124 -0.475 1.00 0.00 C ATOM 128 C CYS A 9 -1.334 -1.495 0.108 1.00 0.00 C ATOM 129 O CYS A 9 -1.952 -0.605 -0.502 1.00 0.00 O ATOM 130 CB CYS A 9 1.132 -1.376 -0.058 1.00 0.00 C ATOM 131 SG CYS A 9 1.126 0.385 -0.537 1.00 0.00 S ATOM 0 H CYS A 9 -0.598 -1.313 -2.300 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.058 -3.147 -0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.240 -1.448 1.024 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.004 -1.859 -0.498 1.00 0.00 H new ATOM 136 N GLU A 10 -1.726 -1.978 1.241 1.00 0.00 N ATOM 137 CA GLU A 10 -2.843 -1.449 1.951 1.00 0.00 C ATOM 138 C GLU A 10 -2.306 -0.760 3.193 1.00 0.00 C ATOM 139 O GLU A 10 -2.854 0.237 3.665 1.00 0.00 O ATOM 140 CB GLU A 10 -3.780 -2.580 2.319 1.00 0.00 C ATOM 141 CG GLU A 10 -4.193 -3.421 1.120 1.00 0.00 C ATOM 142 CD GLU A 10 -4.982 -4.621 1.505 1.00 0.00 C ATOM 143 OE1 GLU A 10 -6.223 -4.567 1.472 1.00 0.00 O ATOM 144 OE2 GLU A 10 -4.375 -5.645 1.879 1.00 0.00 O ATOM 0 H GLU A 10 -1.272 -2.764 1.706 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.401 -0.734 1.346 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.296 -3.221 3.056 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.671 -2.167 2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.781 -2.808 0.437 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.301 -3.736 0.578 1.00 0.00 H new ATOM 151 N LYS A 11 -1.196 -1.272 3.678 1.00 0.00 N ATOM 152 CA LYS A 11 -0.495 -0.744 4.802 1.00 0.00 C ATOM 153 C LYS A 11 0.980 -0.810 4.509 1.00 0.00 C ATOM 154 O LYS A 11 1.395 -1.505 3.581 1.00 0.00 O ATOM 155 CB LYS A 11 -0.871 -1.508 6.083 1.00 0.00 C ATOM 156 CG LYS A 11 -0.955 -3.019 5.898 1.00 0.00 C ATOM 157 CD LYS A 11 -1.376 -3.721 7.169 1.00 0.00 C ATOM 158 CE LYS A 11 -1.681 -5.203 6.936 1.00 0.00 C ATOM 159 NZ LYS A 11 -0.549 -5.949 6.345 1.00 0.00 N ATOM 0 H LYS A 11 -0.750 -2.097 3.278 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.773 0.296 4.973 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.135 -1.287 6.856 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.832 -1.142 6.444 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.666 -3.248 5.104 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.015 -3.400 5.577 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.585 -3.627 7.913 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.259 -3.230 7.578 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.954 -5.664 7.885 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.546 -5.289 6.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.755 -6.968 6.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.411 -5.647 5.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.316 -5.757 6.890 1.00 0.00 H new ATOM 173 N ASP A 12 1.774 -0.140 5.305 1.00 0.00 N ATOM 174 CA ASP A 12 3.224 -0.028 5.044 1.00 0.00 C ATOM 175 C ASP A 12 3.910 -1.334 5.277 1.00 0.00 C ATOM 176 O ASP A 12 4.986 -1.589 4.745 1.00 0.00 O ATOM 177 CB ASP A 12 3.877 1.045 5.914 1.00 0.00 C ATOM 178 CG ASP A 12 3.178 2.362 5.817 1.00 0.00 C ATOM 179 OD1 ASP A 12 2.573 2.793 6.827 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.149 2.951 4.749 1.00 0.00 O ATOM 0 H ASP A 12 1.460 0.344 6.146 1.00 0.00 H new ATOM 0 HA ASP A 12 3.334 0.260 3.998 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.880 0.714 6.953 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.918 1.167 5.615 1.00 0.00 H new ATOM 185 N GLU A 13 3.233 -2.198 6.000 1.00 0.00 N ATOM 186 CA GLU A 13 3.771 -3.488 6.394 1.00 0.00 C ATOM 187 C GLU A 13 3.864 -4.395 5.201 1.00 0.00 C ATOM 188 O GLU A 13 4.582 -5.393 5.215 1.00 0.00 O ATOM 189 CB GLU A 13 2.854 -4.135 7.396 1.00 0.00 C ATOM 190 CG GLU A 13 2.554 -3.266 8.598 1.00 0.00 C ATOM 191 CD GLU A 13 1.796 -3.998 9.656 1.00 0.00 C ATOM 192 OE1 GLU A 13 0.590 -4.243 9.485 1.00 0.00 O ATOM 193 OE2 GLU A 13 2.387 -4.343 10.681 1.00 0.00 O ATOM 0 H GLU A 13 2.285 -2.027 6.336 1.00 0.00 H new ATOM 0 HA GLU A 13 4.760 -3.331 6.825 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.917 -4.394 6.903 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.303 -5.068 7.737 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.489 -2.894 9.017 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.979 -2.396 8.280 1.00 0.00 H new ATOM 200 N ASP A 14 3.120 -4.046 4.178 1.00 0.00 N ATOM 201 CA ASP A 14 3.044 -4.842 2.983 1.00 0.00 C ATOM 202 C ASP A 14 4.257 -4.573 2.126 1.00 0.00 C ATOM 203 O ASP A 14 4.683 -5.416 1.336 1.00 0.00 O ATOM 204 CB ASP A 14 1.768 -4.533 2.187 1.00 0.00 C ATOM 205 CG ASP A 14 0.493 -4.580 3.008 1.00 0.00 C ATOM 206 OD1 ASP A 14 0.405 -5.372 3.958 1.00 0.00 O ATOM 207 OD2 ASP A 14 -0.453 -3.830 2.707 1.00 0.00 O ATOM 0 H ASP A 14 2.551 -3.200 4.154 1.00 0.00 H new ATOM 0 HA ASP A 14 3.015 -5.893 3.270 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.863 -3.543 1.741 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.684 -5.245 1.366 1.00 0.00 H new ATOM 212 N CYS A 15 4.830 -3.415 2.307 1.00 0.00 N ATOM 213 CA CYS A 15 5.991 -3.019 1.563 1.00 0.00 C ATOM 214 C CYS A 15 7.212 -3.392 2.343 1.00 0.00 C ATOM 215 O CYS A 15 7.134 -3.626 3.553 1.00 0.00 O ATOM 216 CB CYS A 15 5.990 -1.518 1.336 1.00 0.00 C ATOM 217 SG CYS A 15 4.443 -0.901 0.641 1.00 0.00 S ATOM 0 H CYS A 15 4.503 -2.718 2.977 1.00 0.00 H new ATOM 0 HA CYS A 15 5.984 -3.522 0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.181 -1.014 2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.810 -1.258 0.666 1.00 0.00 H new ATOM 222 N CYS A 16 8.315 -3.483 1.662 1.00 0.00 N ATOM 223 CA CYS A 16 9.585 -3.775 2.271 1.00 0.00 C ATOM 224 C CYS A 16 10.019 -2.658 3.235 1.00 0.00 C ATOM 225 O CYS A 16 9.407 -1.578 3.289 1.00 0.00 O ATOM 226 CB CYS A 16 10.604 -3.987 1.185 1.00 0.00 C ATOM 227 SG CYS A 16 10.066 -5.202 -0.046 1.00 0.00 S ATOM 0 H CYS A 16 8.362 -3.355 0.651 1.00 0.00 H new ATOM 0 HA CYS A 16 9.497 -4.683 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.804 -3.037 0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.542 -4.318 1.631 1.00 0.00 H new ATOM 232 N LYS A 17 11.102 -2.895 3.924 1.00 0.00 N ATOM 233 CA LYS A 17 11.556 -2.033 5.013 1.00 0.00 C ATOM 234 C LYS A 17 12.179 -0.778 4.480 1.00 0.00 C ATOM 235 O LYS A 17 12.068 0.293 5.064 1.00 0.00 O ATOM 236 CB LYS A 17 12.556 -2.772 5.870 1.00 0.00 C ATOM 237 CG LYS A 17 12.100 -4.166 6.183 1.00 0.00 C ATOM 238 CD LYS A 17 12.878 -4.786 7.312 1.00 0.00 C ATOM 239 CE LYS A 17 12.529 -4.162 8.661 1.00 0.00 C ATOM 240 NZ LYS A 17 13.297 -4.778 9.762 1.00 0.00 N ATOM 0 H LYS A 17 11.709 -3.697 3.754 1.00 0.00 H new ATOM 0 HA LYS A 17 10.690 -1.760 5.615 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.516 -2.811 5.356 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.713 -2.224 6.799 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.041 -4.149 6.442 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.201 -4.787 5.293 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.676 -5.857 7.345 1.00 0.00 H new ATOM 0 HD3 LYS A 17 13.945 -4.668 7.124 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.732 -3.091 8.630 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.462 -4.279 8.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.034 -4.329 10.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.084 -5.795 9.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.314 -4.644 9.593 1.00 0.00 H new ATOM 254 N HIS A 18 12.814 -0.916 3.358 1.00 0.00 N ATOM 255 CA HIS A 18 13.451 0.215 2.674 1.00 0.00 C ATOM 256 C HIS A 18 12.433 1.012 1.857 1.00 0.00 C ATOM 257 O HIS A 18 12.789 1.932 1.127 1.00 0.00 O ATOM 258 CB HIS A 18 14.605 -0.250 1.759 1.00 0.00 C ATOM 259 CG HIS A 18 15.740 -0.918 2.482 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.280 -2.132 2.116 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.464 -0.496 3.549 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.290 -2.403 2.948 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.445 -1.441 3.842 1.00 0.00 N ATOM 0 H HIS A 18 12.917 -1.808 2.873 1.00 0.00 H new ATOM 0 HA HIS A 18 13.864 0.861 3.449 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.207 -0.941 1.016 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.993 0.613 1.217 1.00 0.00 H new ATOM 0 HD2 HIS A 18 16.305 0.427 4.087 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.901 -3.292 2.897 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.138 -1.399 4.590 1.00 0.00 H new ATOM 271 N LEU A 19 11.173 0.668 1.991 1.00 0.00 N ATOM 272 CA LEU A 19 10.119 1.318 1.259 1.00 0.00 C ATOM 273 C LEU A 19 8.983 1.701 2.180 1.00 0.00 C ATOM 274 O LEU A 19 9.036 1.463 3.389 1.00 0.00 O ATOM 275 CB LEU A 19 9.582 0.429 0.115 1.00 0.00 C ATOM 276 CG LEU A 19 10.501 0.204 -1.090 1.00 0.00 C ATOM 277 CD1 LEU A 19 11.358 -1.033 -0.941 1.00 0.00 C ATOM 278 CD2 LEU A 19 9.700 0.149 -2.359 1.00 0.00 C ATOM 0 H LEU A 19 10.853 -0.074 2.614 1.00 0.00 H new ATOM 0 HA LEU A 19 10.546 2.219 0.819 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.331 -0.545 0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.653 0.869 -0.247 1.00 0.00 H new ATOM 0 HG LEU A 19 11.181 1.054 -1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.990 -1.146 -1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.985 -0.937 -0.054 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.718 -1.909 -0.839 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.369 -0.011 -3.205 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.984 -0.671 -2.302 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.165 1.089 -2.493 1.00 0.00 H new ATOM 290 N GLY A 20 7.980 2.296 1.610 1.00 0.00 N ATOM 291 CA GLY A 20 6.817 2.680 2.337 1.00 0.00 C ATOM 292 C GLY A 20 5.621 2.598 1.450 1.00 0.00 C ATOM 293 O GLY A 20 5.769 2.558 0.225 1.00 0.00 O ATOM 0 H GLY A 20 7.949 2.529 0.618 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.686 2.030 3.202 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.932 3.695 2.716 1.00 0.00 H new ATOM 297 N CYS A 21 4.461 2.583 2.019 1.00 0.00 N ATOM 298 CA CYS A 21 3.263 2.466 1.247 1.00 0.00 C ATOM 299 C CYS A 21 2.689 3.831 0.992 1.00 0.00 C ATOM 300 O CYS A 21 2.417 4.570 1.926 1.00 0.00 O ATOM 301 CB CYS A 21 2.243 1.586 1.992 1.00 0.00 C ATOM 302 SG CYS A 21 0.640 1.377 1.156 1.00 0.00 S ATOM 0 H CYS A 21 4.314 2.651 3.026 1.00 0.00 H new ATOM 0 HA CYS A 21 3.495 1.997 0.291 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.683 0.601 2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.067 2.017 2.977 1.00 0.00 H new ATOM 307 N LYS A 22 2.553 4.207 -0.258 1.00 0.00 N ATOM 308 CA LYS A 22 1.874 5.428 -0.556 1.00 0.00 C ATOM 309 C LYS A 22 0.451 5.137 -0.521 1.00 0.00 C ATOM 310 O LYS A 22 -0.089 4.510 -1.439 1.00 0.00 O ATOM 311 CB LYS A 22 2.252 6.036 -1.897 1.00 0.00 C ATOM 312 CG LYS A 22 3.635 6.575 -1.925 1.00 0.00 C ATOM 313 CD LYS A 22 3.835 7.731 -0.943 1.00 0.00 C ATOM 314 CE LYS A 22 5.283 8.193 -0.918 1.00 0.00 C ATOM 315 NZ LYS A 22 5.502 9.283 0.054 1.00 0.00 N ATOM 0 H LYS A 22 2.899 3.690 -1.066 1.00 0.00 H new ATOM 0 HA LYS A 22 2.165 6.174 0.184 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.148 5.279 -2.674 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.552 6.837 -2.136 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.337 5.776 -1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.868 6.915 -2.934 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.190 8.564 -1.223 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.534 7.417 0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.928 7.350 -0.668 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.572 8.532 -1.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.515 9.350 0.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.177 10.183 -0.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.968 9.085 0.924 1.00 0.00 H new ATOM 329 N ARG A 23 -0.175 5.612 0.503 1.00 0.00 N ATOM 330 CA ARG A 23 -1.544 5.309 0.770 1.00 0.00 C ATOM 331 C ARG A 23 -2.449 6.086 -0.164 1.00 0.00 C ATOM 332 O ARG A 23 -3.664 5.928 -0.138 1.00 0.00 O ATOM 333 CB ARG A 23 -1.929 5.577 2.248 1.00 0.00 C ATOM 334 CG ARG A 23 -1.021 4.934 3.323 1.00 0.00 C ATOM 335 CD ARG A 23 0.193 5.809 3.648 1.00 0.00 C ATOM 336 NE ARG A 23 1.018 5.285 4.748 1.00 0.00 N ATOM 337 CZ ARG A 23 1.347 5.977 5.856 1.00 0.00 C ATOM 338 NH1 ARG A 23 0.936 7.231 6.016 1.00 0.00 N ATOM 339 NH2 ARG A 23 2.083 5.406 6.798 1.00 0.00 N ATOM 0 H ARG A 23 0.255 6.231 1.190 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.679 4.242 0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.938 6.655 2.409 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.948 5.223 2.405 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.599 4.765 4.231 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.682 3.959 2.974 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.811 5.905 2.755 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.150 6.811 3.907 1.00 0.00 H new ATOM 0 HE ARG A 23 1.366 4.330 4.666 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.367 7.677 5.297 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.190 7.747 6.858 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.400 4.443 6.684 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.333 5.929 7.637 1.00 0.00 H new ATOM 353 N LYS A 24 -1.859 6.928 -0.989 1.00 0.00 N ATOM 354 CA LYS A 24 -2.644 7.708 -1.915 1.00 0.00 C ATOM 355 C LYS A 24 -2.785 6.944 -3.207 1.00 0.00 C ATOM 356 O LYS A 24 -3.799 7.015 -3.905 1.00 0.00 O ATOM 357 CB LYS A 24 -1.991 9.070 -2.140 1.00 0.00 C ATOM 358 CG LYS A 24 -2.729 9.990 -3.100 1.00 0.00 C ATOM 359 CD LYS A 24 -2.087 11.369 -3.141 1.00 0.00 C ATOM 360 CE LYS A 24 -0.632 11.308 -3.585 1.00 0.00 C ATOM 361 NZ LYS A 24 0.004 12.632 -3.569 1.00 0.00 N ATOM 0 H LYS A 24 -0.852 7.086 -1.035 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.638 7.884 -1.504 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.898 9.574 -1.178 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.980 8.913 -2.517 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.727 9.555 -4.099 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.771 10.080 -2.794 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.647 12.010 -3.822 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.146 11.826 -2.153 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.081 10.633 -2.930 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.577 10.891 -4.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.993 12.546 -3.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.506 13.270 -4.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.025 13.019 -2.604 1.00 0.00 H new ATOM 375 N MET A 25 -1.768 6.184 -3.499 1.00 0.00 N ATOM 376 CA MET A 25 -1.695 5.465 -4.740 1.00 0.00 C ATOM 377 C MET A 25 -1.803 3.970 -4.535 1.00 0.00 C ATOM 378 O MET A 25 -1.912 3.211 -5.496 1.00 0.00 O ATOM 379 CB MET A 25 -0.409 5.816 -5.461 1.00 0.00 C ATOM 380 CG MET A 25 -0.353 7.235 -6.013 1.00 0.00 C ATOM 381 SD MET A 25 -1.735 7.615 -7.121 1.00 0.00 S ATOM 382 CE MET A 25 -1.549 6.340 -8.380 1.00 0.00 C ATOM 0 H MET A 25 -0.966 6.045 -2.884 1.00 0.00 H new ATOM 0 HA MET A 25 -2.545 5.765 -5.353 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.426 5.675 -4.775 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.267 5.115 -6.284 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.354 7.942 -5.184 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.585 7.374 -6.550 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.175 6.582 -9.239 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.507 6.288 -8.694 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.852 5.377 -7.970 1.00 0.00 H new ATOM 392 N LYS A 26 -1.738 3.565 -3.283 1.00 0.00 N ATOM 393 CA LYS A 26 -1.837 2.173 -2.860 1.00 0.00 C ATOM 394 C LYS A 26 -0.700 1.345 -3.390 1.00 0.00 C ATOM 395 O LYS A 26 -0.855 0.161 -3.696 1.00 0.00 O ATOM 396 CB LYS A 26 -3.211 1.577 -3.187 1.00 0.00 C ATOM 397 CG LYS A 26 -4.344 2.301 -2.481 1.00 0.00 C ATOM 398 CD LYS A 26 -4.095 2.353 -0.986 1.00 0.00 C ATOM 399 CE LYS A 26 -5.185 3.114 -0.242 1.00 0.00 C ATOM 400 NZ LYS A 26 -6.527 2.543 -0.452 1.00 0.00 N ATOM 0 H LYS A 26 -1.611 4.211 -2.504 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.746 2.154 -1.774 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.374 1.618 -4.264 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.224 0.525 -2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.437 3.313 -2.875 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.288 1.793 -2.680 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.033 1.337 -0.595 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.131 2.826 -0.797 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.958 3.114 0.824 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.183 4.154 -0.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.204 3.001 0.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.823 2.704 -1.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.503 1.521 -0.260 1.00 0.00 H new ATOM 414 N TYR A 27 0.453 1.947 -3.440 1.00 0.00 N ATOM 415 CA TYR A 27 1.630 1.222 -3.874 1.00 0.00 C ATOM 416 C TYR A 27 2.835 1.635 -3.109 1.00 0.00 C ATOM 417 O TYR A 27 2.886 2.735 -2.545 1.00 0.00 O ATOM 418 CB TYR A 27 1.906 1.228 -5.407 1.00 0.00 C ATOM 419 CG TYR A 27 2.330 2.538 -6.057 1.00 0.00 C ATOM 420 CD1 TYR A 27 1.475 3.226 -6.885 1.00 0.00 C ATOM 421 CD2 TYR A 27 3.610 3.055 -5.867 1.00 0.00 C ATOM 422 CE1 TYR A 27 1.871 4.393 -7.510 1.00 0.00 C ATOM 423 CE2 TYR A 27 4.009 4.218 -6.473 1.00 0.00 C ATOM 424 CZ TYR A 27 3.139 4.885 -7.297 1.00 0.00 C ATOM 425 OH TYR A 27 3.538 6.048 -7.914 1.00 0.00 O ATOM 0 H TYR A 27 0.611 2.923 -3.191 1.00 0.00 H new ATOM 0 HA TYR A 27 1.396 0.182 -3.648 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.682 0.490 -5.608 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.002 0.885 -5.909 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.477 2.848 -7.050 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.303 2.528 -5.228 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.189 4.917 -8.163 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.002 4.607 -6.303 1.00 0.00 H new ATOM 0 HH TYR A 27 4.460 6.256 -7.656 1.00 0.00 H new ATOM 435 N CYS A 28 3.799 0.787 -3.117 1.00 0.00 N ATOM 436 CA CYS A 28 4.994 1.002 -2.375 1.00 0.00 C ATOM 437 C CYS A 28 5.944 1.908 -3.128 1.00 0.00 C ATOM 438 O CYS A 28 6.203 1.711 -4.321 1.00 0.00 O ATOM 439 CB CYS A 28 5.652 -0.328 -2.063 1.00 0.00 C ATOM 440 SG CYS A 28 4.526 -1.520 -1.279 1.00 0.00 S ATOM 0 H CYS A 28 3.783 -0.086 -3.644 1.00 0.00 H new ATOM 0 HA CYS A 28 4.738 1.497 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.041 -0.759 -2.986 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.505 -0.158 -1.406 1.00 0.00 H new ATOM 445 N ALA A 29 6.418 2.901 -2.442 1.00 0.00 N ATOM 446 CA ALA A 29 7.391 3.828 -2.945 1.00 0.00 C ATOM 447 C ALA A 29 8.573 3.739 -2.011 1.00 0.00 C ATOM 448 O ALA A 29 8.523 2.956 -1.082 1.00 0.00 O ATOM 449 CB ALA A 29 6.812 5.231 -2.977 1.00 0.00 C ATOM 0 H ALA A 29 6.130 3.098 -1.483 1.00 0.00 H new ATOM 0 HA ALA A 29 7.689 3.592 -3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.560 5.925 -3.361 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.935 5.248 -3.625 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.524 5.529 -1.969 1.00 0.00 H new ATOM 455 N TRP A 30 9.592 4.550 -2.176 1.00 0.00 N ATOM 456 CA TRP A 30 10.794 4.420 -1.331 1.00 0.00 C ATOM 457 C TRP A 30 10.629 5.050 0.042 1.00 0.00 C ATOM 458 O TRP A 30 11.600 5.184 0.798 1.00 0.00 O ATOM 459 CB TRP A 30 12.032 4.967 -2.020 1.00 0.00 C ATOM 460 CG TRP A 30 12.449 4.169 -3.194 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.306 4.484 -4.486 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.063 2.903 -3.150 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.832 3.483 -5.270 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.297 2.492 -4.461 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.433 2.097 -2.118 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.904 1.272 -4.762 1.00 0.00 C ATOM 467 CZ3 TRP A 30 14.033 0.885 -2.384 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.267 0.479 -3.701 1.00 0.00 C ATOM 0 H TRP A 30 9.631 5.298 -2.868 1.00 0.00 H new ATOM 0 HA TRP A 30 10.928 3.349 -1.178 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.840 5.992 -2.336 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.853 5.002 -1.303 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.847 5.388 -4.858 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.868 3.483 -6.289 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.258 2.405 -1.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.080 0.965 -5.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.325 0.242 -1.567 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.741 -0.473 -3.887 1.00 0.00 H new ATOM 479 N ASP A 31 9.411 5.406 0.360 1.00 0.00 N ATOM 480 CA ASP A 31 9.033 5.985 1.595 1.00 0.00 C ATOM 481 C ASP A 31 7.536 6.041 1.591 1.00 0.00 C ATOM 482 O ASP A 31 6.905 5.832 0.543 1.00 0.00 O ATOM 483 CB ASP A 31 9.591 7.408 1.742 1.00 0.00 C ATOM 484 CG ASP A 31 8.968 8.399 0.770 1.00 0.00 C ATOM 485 OD1 ASP A 31 9.449 8.508 -0.376 1.00 0.00 O ATOM 486 OD2 ASP A 31 7.984 9.078 1.121 1.00 0.00 O ATOM 0 H ASP A 31 8.625 5.288 -0.279 1.00 0.00 H new ATOM 0 HA ASP A 31 9.425 5.395 2.423 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.422 7.754 2.762 1.00 0.00 H new ATOM 0 HB3 ASP A 31 10.670 7.386 1.587 1.00 0.00 H new