USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 246 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 20 CYS SG : rot 74:sc= 0.567 USER MOD Set 1.2: A 23 CYS SG : rot -65:sc= -0.292 USER MOD Set 2.1: A 8 CYS SG : rot -12:sc= -2! USER MOD Set 2.2: A 11 CYS SG : rot -58:sc= 1.1 USER MOD Set 2.3: A 28 CYS SG : rot -127:sc= 0.651 USER MOD Set 2.4: A 32 CYS SG : rot 116:sc= 0.348 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= 0.27 (180deg=-0.113) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 167:sc= -0.777 (180deg=-0.859) USER MOD Single : A 22 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.101) USER MOD Single : A 27 TYR OH : rot 95:sc= 1.02 USER MOD Single : A 29 SER OG : rot 180:sc= 0.194 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.164 1.597 -0.422 1.00 0.00 N ATOM 108 CA VAL A 6 -8.953 1.688 -1.180 1.00 0.00 C ATOM 109 C VAL A 6 -8.427 0.295 -1.503 1.00 0.00 C ATOM 110 O VAL A 6 -8.649 -0.650 -0.746 1.00 0.00 O ATOM 111 CB VAL A 6 -7.907 2.512 -0.409 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.231 1.693 0.679 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.906 3.107 -1.368 1.00 0.00 C ATOM 0 HA VAL A 6 -9.159 2.197 -2.122 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.422 3.329 0.097 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.500 2.312 1.199 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.980 1.342 1.389 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.728 0.837 0.230 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.170 3.688 -0.812 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.402 2.307 -1.910 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.422 3.756 -2.076 1.00 0.00 H new ATOM 123 N LYS A 7 -7.763 0.163 -2.635 1.00 0.00 N ATOM 124 CA LYS A 7 -7.249 -1.125 -3.069 1.00 0.00 C ATOM 125 C LYS A 7 -5.749 -1.199 -2.830 1.00 0.00 C ATOM 126 O LYS A 7 -5.084 -0.173 -2.697 1.00 0.00 O ATOM 127 CB LYS A 7 -7.547 -1.346 -4.551 1.00 0.00 C ATOM 128 CG LYS A 7 -9.007 -1.169 -4.924 1.00 0.00 C ATOM 129 CD LYS A 7 -9.877 -2.249 -4.308 1.00 0.00 C ATOM 130 CE LYS A 7 -11.308 -2.131 -4.793 1.00 0.00 C ATOM 131 NZ LYS A 7 -12.178 -3.192 -4.225 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.566 0.933 -3.274 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.742 -1.906 -2.490 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.947 -0.651 -5.139 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.232 -2.352 -4.827 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.352 -0.190 -4.591 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.111 -1.192 -6.009 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.481 -3.231 -4.565 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.849 -2.169 -3.221 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.704 -1.153 -4.520 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.328 -2.190 -5.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.148 -3.074 -4.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.816 -4.125 -4.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.180 -3.120 -3.187 1.00 0.00 H new ATOM 145 N CYS A 8 -5.228 -2.416 -2.760 1.00 0.00 N ATOM 146 CA CYS A 8 -3.806 -2.629 -2.563 1.00 0.00 C ATOM 147 C CYS A 8 -3.025 -2.077 -3.745 1.00 0.00 C ATOM 148 O CYS A 8 -3.145 -2.580 -4.858 1.00 0.00 O ATOM 149 CB CYS A 8 -3.523 -4.121 -2.413 1.00 0.00 C ATOM 150 SG CYS A 8 -1.827 -4.532 -1.924 1.00 0.00 S ATOM 0 H CYS A 8 -5.775 -3.274 -2.838 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.494 -2.109 -1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.209 -4.533 -1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.742 -4.614 -3.360 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.076 -3.477 -2.033 1.00 0.00 H new ATOM 155 N GLY A 9 -2.209 -1.068 -3.495 1.00 0.00 N ATOM 156 CA GLY A 9 -1.455 -0.440 -4.558 1.00 0.00 C ATOM 157 C GLY A 9 -0.203 -1.212 -4.914 1.00 0.00 C ATOM 158 O GLY A 9 0.706 -0.674 -5.544 1.00 0.00 O ATOM 0 H GLY A 9 -2.054 -0.670 -2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.086 -0.349 -5.442 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.181 0.571 -4.257 1.00 0.00 H new ATOM 162 N ILE A 10 -0.152 -2.477 -4.510 1.00 0.00 N ATOM 163 CA ILE A 10 1.008 -3.310 -4.767 1.00 0.00 C ATOM 164 C ILE A 10 0.628 -4.518 -5.621 1.00 0.00 C ATOM 165 O ILE A 10 1.300 -4.835 -6.596 1.00 0.00 O ATOM 166 CB ILE A 10 1.665 -3.776 -3.449 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.972 -2.558 -2.567 1.00 0.00 C ATOM 168 CG2 ILE A 10 2.930 -4.576 -3.732 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.867 -2.853 -1.386 1.00 0.00 C ATOM 0 H ILE A 10 -0.904 -2.944 -4.003 1.00 0.00 H new ATOM 0 HA ILE A 10 1.732 -2.707 -5.315 1.00 0.00 H new ATOM 0 HB ILE A 10 0.972 -4.429 -2.917 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.442 -1.789 -3.181 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.033 -2.144 -2.201 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.377 -4.895 -2.790 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.680 -5.452 -4.330 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.639 -3.954 -4.278 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.032 -1.938 -0.817 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.392 -3.597 -0.746 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.823 -3.237 -1.741 1.00 0.00 H new ATOM 181 N CYS A 11 -0.464 -5.185 -5.274 1.00 0.00 N ATOM 182 CA CYS A 11 -0.896 -6.340 -6.054 1.00 0.00 C ATOM 183 C CYS A 11 -2.179 -6.024 -6.807 1.00 0.00 C ATOM 184 O CYS A 11 -2.576 -6.747 -7.723 1.00 0.00 O ATOM 185 CB CYS A 11 -1.073 -7.576 -5.163 1.00 0.00 C ATOM 186 SG CYS A 11 -2.440 -7.483 -3.983 1.00 0.00 S ATOM 0 H CYS A 11 -1.057 -4.955 -4.476 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.118 -6.567 -6.782 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.224 -8.446 -5.802 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.148 -7.742 -4.611 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.280 -6.447 -3.214 1.00 0.00 H new ATOM 191 N ARG A 12 -2.809 -4.916 -6.406 1.00 0.00 N ATOM 192 CA ARG A 12 -4.033 -4.422 -7.032 1.00 0.00 C ATOM 193 C ARG A 12 -5.131 -5.479 -7.042 1.00 0.00 C ATOM 194 O ARG A 12 -5.981 -5.494 -7.931 1.00 0.00 O ATOM 195 CB ARG A 12 -3.741 -3.920 -8.452 1.00 0.00 C ATOM 196 CG ARG A 12 -2.948 -2.619 -8.485 1.00 0.00 C ATOM 197 CD ARG A 12 -3.771 -1.465 -7.937 1.00 0.00 C ATOM 198 NE ARG A 12 -3.003 -0.228 -7.811 1.00 0.00 N ATOM 199 CZ ARG A 12 -3.404 0.817 -7.085 1.00 0.00 C ATOM 200 NH1 ARG A 12 -4.580 0.786 -6.468 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -2.638 1.896 -6.987 1.00 0.00 N ATOM 0 H ARG A 12 -2.481 -4.336 -5.634 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.398 -3.586 -6.435 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.188 -4.687 -8.994 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.684 -3.775 -8.979 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.036 -2.730 -7.899 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.644 -2.400 -9.509 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.625 -1.291 -8.592 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.169 -1.741 -6.960 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.113 -0.160 -8.304 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.177 -0.037 -6.549 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.886 1.585 -5.913 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.739 1.929 -7.468 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.948 2.693 -6.431 1.00 0.00 H new ATOM 215 N GLY A 13 -5.117 -6.342 -6.037 1.00 0.00 N ATOM 216 CA GLY A 13 -6.097 -7.403 -5.961 1.00 0.00 C ATOM 217 C GLY A 13 -7.267 -7.042 -5.076 1.00 0.00 C ATOM 218 O GLY A 13 -8.381 -6.832 -5.560 1.00 0.00 O ATOM 0 H GLY A 13 -4.443 -6.325 -5.272 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.460 -7.632 -6.963 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.622 -8.307 -5.580 1.00 0.00 H new ATOM 222 N VAL A 14 -7.017 -6.952 -3.781 1.00 0.00 N ATOM 223 CA VAL A 14 -8.074 -6.662 -2.827 1.00 0.00 C ATOM 224 C VAL A 14 -7.851 -5.304 -2.169 1.00 0.00 C ATOM 225 O VAL A 14 -6.981 -4.538 -2.595 1.00 0.00 O ATOM 226 CB VAL A 14 -8.188 -7.759 -1.742 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.366 -9.125 -2.380 1.00 0.00 C ATOM 228 CG2 VAL A 14 -6.973 -7.763 -0.835 1.00 0.00 C ATOM 0 H VAL A 14 -6.093 -7.075 -3.366 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.010 -6.640 -3.384 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.066 -7.535 -1.136 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.444 -9.883 -1.601 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.274 -9.129 -2.983 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.508 -9.345 -3.015 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.083 -8.545 -0.083 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.078 -7.952 -1.427 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.884 -6.795 -0.342 1.00 0.00 H new ATOM 238 N ASP A 15 -8.634 -5.018 -1.139 1.00 0.00 N ATOM 239 CA ASP A 15 -8.565 -3.741 -0.438 1.00 0.00 C ATOM 240 C ASP A 15 -7.207 -3.539 0.231 1.00 0.00 C ATOM 241 O ASP A 15 -6.572 -4.490 0.693 1.00 0.00 O ATOM 242 CB ASP A 15 -9.672 -3.647 0.616 1.00 0.00 C ATOM 243 CG ASP A 15 -9.493 -4.638 1.750 1.00 0.00 C ATOM 244 OD1 ASP A 15 -9.893 -5.811 1.591 1.00 0.00 O1- ATOM 245 OD2 ASP A 15 -8.961 -4.253 2.810 1.00 0.00 O ATOM 0 H ASP A 15 -9.333 -5.661 -0.766 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.702 -2.956 -1.181 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.694 -2.636 1.024 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.637 -3.819 0.139 1.00 0.00 H new ATOM 250 N GLY A 16 -6.767 -2.291 0.262 1.00 0.00 N ATOM 251 CA GLY A 16 -5.543 -1.941 0.946 1.00 0.00 C ATOM 252 C GLY A 16 -5.809 -1.532 2.375 1.00 0.00 C ATOM 253 O GLY A 16 -5.620 -0.374 2.746 1.00 0.00 O ATOM 0 H GLY A 16 -7.244 -1.506 -0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.860 -2.790 0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.050 -1.125 0.418 1.00 0.00 H new ATOM 257 N LYS A 17 -6.272 -2.487 3.168 1.00 0.00 N ATOM 258 CA LYS A 17 -6.615 -2.247 4.566 1.00 0.00 C ATOM 259 C LYS A 17 -5.437 -1.684 5.358 1.00 0.00 C ATOM 260 O LYS A 17 -5.615 -0.837 6.231 1.00 0.00 O ATOM 261 CB LYS A 17 -7.108 -3.540 5.209 1.00 0.00 C ATOM 262 CG LYS A 17 -6.219 -4.735 4.918 1.00 0.00 C ATOM 263 CD LYS A 17 -6.687 -5.971 5.661 1.00 0.00 C ATOM 264 CE LYS A 17 -8.031 -6.471 5.150 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.021 -6.701 3.680 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.421 -3.449 2.863 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.409 -1.500 4.587 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.173 -3.399 6.288 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.117 -3.752 4.854 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.214 -4.934 3.846 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.193 -4.504 5.204 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.943 -6.760 5.555 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.765 -5.746 6.725 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.290 -7.399 5.660 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.805 -5.745 5.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.891 -7.197 3.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.969 -5.787 3.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.195 -7.280 3.425 1.00 0.00 H new ATOM 279 N TYR A 18 -4.239 -2.145 5.039 1.00 0.00 N ATOM 280 CA TYR A 18 -3.041 -1.718 5.747 1.00 0.00 C ATOM 281 C TYR A 18 -2.387 -0.558 4.996 1.00 0.00 C ATOM 282 O TYR A 18 -2.489 -0.466 3.770 1.00 0.00 O ATOM 283 CB TYR A 18 -2.062 -2.894 5.892 1.00 0.00 C ATOM 284 CG TYR A 18 -2.480 -3.972 6.868 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.805 -4.141 7.226 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.539 -4.844 7.406 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.188 -5.140 8.088 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.916 -5.848 8.278 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.243 -5.992 8.614 1.00 0.00 C ATOM 290 OH TYR A 18 -3.633 -6.997 9.472 1.00 0.00 O ATOM 0 H TYR A 18 -4.069 -2.818 4.291 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.314 -1.379 6.746 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.921 -3.350 4.912 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.094 -2.502 6.203 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.553 -3.475 6.820 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.498 -4.735 7.138 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.229 -5.257 8.353 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.175 -6.515 8.693 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.847 -7.510 9.753 1.00 0.00 H new ATOM 300 N LYS A 19 -1.720 0.328 5.723 1.00 0.00 N ATOM 301 CA LYS A 19 -1.142 1.523 5.122 1.00 0.00 C ATOM 302 C LYS A 19 0.285 1.741 5.616 1.00 0.00 C ATOM 303 O LYS A 19 0.598 1.474 6.777 1.00 0.00 O ATOM 304 CB LYS A 19 -2.019 2.737 5.457 1.00 0.00 C ATOM 305 CG LYS A 19 -1.789 3.962 4.577 1.00 0.00 C ATOM 306 CD LYS A 19 -0.622 4.810 5.049 1.00 0.00 C ATOM 307 CE LYS A 19 -0.613 6.165 4.361 1.00 0.00 C ATOM 308 NZ LYS A 19 0.440 7.058 4.910 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.566 0.243 6.728 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.105 1.394 4.040 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.066 2.443 5.378 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.844 3.017 6.496 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.607 3.639 3.552 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.693 4.570 4.564 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.683 4.948 6.129 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.314 4.290 4.846 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.452 6.028 3.292 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.588 6.638 4.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.563 7.877 4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.158 7.387 5.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.337 6.536 4.978 1.00 0.00 H new ATOM 322 N CYS A 20 1.138 2.239 4.727 1.00 0.00 N ATOM 323 CA CYS A 20 2.538 2.473 5.048 1.00 0.00 C ATOM 324 C CYS A 20 2.747 3.938 5.408 1.00 0.00 C ATOM 325 O CYS A 20 2.697 4.807 4.537 1.00 0.00 O ATOM 326 CB CYS A 20 3.424 2.086 3.861 1.00 0.00 C ATOM 327 SG CYS A 20 5.184 2.045 4.231 1.00 0.00 S ATOM 0 H CYS A 20 0.880 2.489 3.772 1.00 0.00 H new ATOM 0 HA CYS A 20 2.815 1.856 5.903 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.118 1.104 3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.252 2.793 3.049 1.00 0.00 H new ATOM 0 HG CYS A 20 5.454 0.988 4.937 1.00 0.00 H new ATOM 332 N PRO A 21 2.967 4.233 6.698 1.00 0.00 N ATOM 333 CA PRO A 21 3.111 5.610 7.192 1.00 0.00 C ATOM 334 C PRO A 21 4.366 6.315 6.679 1.00 0.00 C ATOM 335 O PRO A 21 4.525 7.521 6.855 1.00 0.00 O ATOM 336 CB PRO A 21 3.184 5.437 8.712 1.00 0.00 C ATOM 337 CG PRO A 21 3.661 4.041 8.914 1.00 0.00 C ATOM 338 CD PRO A 21 3.069 3.245 7.788 1.00 0.00 C ATOM 0 HA PRO A 21 2.288 6.238 6.850 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.869 6.157 9.160 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.210 5.593 9.175 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.750 3.993 8.898 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.339 3.653 9.880 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.704 2.404 7.511 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.094 2.835 8.053 1.00 0.00 H new ATOM 346 N LYS A 22 5.253 5.567 6.046 1.00 0.00 N ATOM 347 CA LYS A 22 6.488 6.140 5.534 1.00 0.00 C ATOM 348 C LYS A 22 6.280 6.759 4.159 1.00 0.00 C ATOM 349 O LYS A 22 6.429 7.965 3.981 1.00 0.00 O ATOM 350 CB LYS A 22 7.584 5.082 5.449 1.00 0.00 C ATOM 351 CG LYS A 22 7.891 4.398 6.768 1.00 0.00 C ATOM 352 CD LYS A 22 8.221 5.402 7.860 1.00 0.00 C ATOM 353 CE LYS A 22 8.956 4.746 9.017 1.00 0.00 C ATOM 354 NZ LYS A 22 8.257 3.537 9.524 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.143 4.568 5.874 1.00 0.00 H new ATOM 0 HA LYS A 22 6.795 6.921 6.230 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.289 4.327 4.721 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.495 5.548 5.073 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.035 3.797 7.074 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.730 3.715 6.637 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.833 6.203 7.446 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.301 5.860 8.225 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.961 4.473 8.696 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.065 5.466 9.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.668 3.256 10.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.246 3.747 9.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.367 2.760 8.841 1.00 0.00 H new ATOM 368 N CYS A 23 5.924 5.926 3.193 1.00 0.00 N ATOM 369 CA CYS A 23 5.840 6.360 1.809 1.00 0.00 C ATOM 370 C CYS A 23 4.415 6.785 1.465 1.00 0.00 C ATOM 371 O CYS A 23 4.196 7.688 0.656 1.00 0.00 O ATOM 372 CB CYS A 23 6.301 5.226 0.899 1.00 0.00 C ATOM 373 SG CYS A 23 5.246 3.771 0.995 1.00 0.00 S ATOM 0 H CYS A 23 5.689 4.945 3.343 1.00 0.00 H new ATOM 0 HA CYS A 23 6.489 7.224 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.326 5.582 -0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.321 4.946 1.165 1.00 0.00 H new ATOM 0 HG CYS A 23 5.319 3.260 2.188 1.00 0.00 H new ATOM 378 N GLY A 24 3.450 6.129 2.099 1.00 0.00 N ATOM 379 CA GLY A 24 2.059 6.471 1.898 1.00 0.00 C ATOM 380 C GLY A 24 1.348 5.471 1.020 1.00 0.00 C ATOM 381 O GLY A 24 0.311 5.771 0.433 1.00 0.00 O ATOM 0 H GLY A 24 3.610 5.362 2.752 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.557 6.526 2.864 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.991 7.461 1.447 1.00 0.00 H new ATOM 385 N VAL A 25 1.902 4.275 0.938 1.00 0.00 N ATOM 386 CA VAL A 25 1.346 3.246 0.079 1.00 0.00 C ATOM 387 C VAL A 25 0.283 2.441 0.823 1.00 0.00 C ATOM 388 O VAL A 25 0.250 2.420 2.057 1.00 0.00 O ATOM 389 CB VAL A 25 2.450 2.298 -0.445 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.860 1.285 0.610 1.00 0.00 C ATOM 391 CG2 VAL A 25 2.017 1.604 -1.727 1.00 0.00 C ATOM 0 H VAL A 25 2.735 3.993 1.455 1.00 0.00 H new ATOM 0 HA VAL A 25 0.884 3.743 -0.774 1.00 0.00 H new ATOM 0 HB VAL A 25 3.323 2.909 -0.673 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.637 0.635 0.208 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.242 1.807 1.487 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.996 0.684 0.893 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.814 0.944 -2.071 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.117 1.018 -1.538 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.809 2.351 -2.493 1.00 0.00 H new ATOM 401 N ARG A 26 -0.581 1.796 0.061 1.00 0.00 N ATOM 402 CA ARG A 26 -1.632 0.959 0.609 1.00 0.00 C ATOM 403 C ARG A 26 -1.418 -0.485 0.190 1.00 0.00 C ATOM 404 O ARG A 26 -1.222 -0.772 -0.991 1.00 0.00 O ATOM 405 CB ARG A 26 -3.003 1.437 0.121 1.00 0.00 C ATOM 406 CG ARG A 26 -3.558 2.616 0.897 1.00 0.00 C ATOM 407 CD ARG A 26 -3.969 2.196 2.296 1.00 0.00 C ATOM 408 NE ARG A 26 -4.589 3.284 3.045 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.414 3.096 4.075 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.764 1.867 4.436 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -5.898 4.137 4.736 1.00 0.00 N ATOM 0 H ARG A 26 -0.574 1.838 -0.958 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.599 1.028 1.696 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.927 1.711 -0.931 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.709 0.609 0.185 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.808 3.404 0.955 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.417 3.032 0.370 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.666 1.360 2.231 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.093 1.839 2.837 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.379 4.242 2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.401 1.062 3.925 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.396 1.728 5.225 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.639 5.083 4.457 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.529 3.992 5.524 1.00 0.00 H new ATOM 425 N TYR A 27 -1.450 -1.390 1.148 1.00 0.00 N ATOM 426 CA TYR A 27 -1.308 -2.808 0.857 1.00 0.00 C ATOM 427 C TYR A 27 -2.393 -3.615 1.547 1.00 0.00 C ATOM 428 O TYR A 27 -2.904 -3.242 2.601 1.00 0.00 O ATOM 429 CB TYR A 27 0.077 -3.345 1.243 1.00 0.00 C ATOM 430 CG TYR A 27 0.794 -2.554 2.310 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.199 -2.314 3.532 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.070 -2.055 2.093 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.848 -1.601 4.513 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.726 -1.339 3.072 1.00 0.00 C ATOM 435 CZ TYR A 27 2.105 -1.117 4.281 1.00 0.00 C ATOM 436 OH TYR A 27 2.746 -0.418 5.269 1.00 0.00 O ATOM 0 H TYR A 27 -1.573 -1.171 2.137 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.415 -2.919 -0.222 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.032 -4.374 1.586 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.702 -3.371 0.350 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.794 -2.693 3.721 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.556 -2.230 1.145 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.366 -1.424 5.463 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.719 -0.955 2.892 1.00 0.00 H new ATOM 0 HH TYR A 27 3.319 -1.026 5.781 1.00 0.00 H new ATOM 446 N CYS A 28 -2.730 -4.729 0.922 1.00 0.00 N ATOM 447 CA CYS A 28 -3.819 -5.579 1.364 1.00 0.00 C ATOM 448 C CYS A 28 -3.474 -6.314 2.650 1.00 0.00 C ATOM 449 O CYS A 28 -4.365 -6.778 3.358 1.00 0.00 O ATOM 450 CB CYS A 28 -4.168 -6.583 0.264 1.00 0.00 C ATOM 451 SG CYS A 28 -2.813 -7.689 -0.193 1.00 0.00 S ATOM 0 H CYS A 28 -2.252 -5.071 0.088 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.680 -4.943 1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.016 -7.184 0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.489 -6.036 -0.622 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.629 -7.642 -1.479 1.00 0.00 H new ATOM 456 N SER A 29 -2.182 -6.413 2.950 1.00 0.00 N ATOM 457 CA SER A 29 -1.733 -7.138 4.127 1.00 0.00 C ATOM 458 C SER A 29 -0.224 -7.012 4.289 1.00 0.00 C ATOM 459 O SER A 29 0.430 -6.262 3.556 1.00 0.00 O ATOM 460 CB SER A 29 -2.123 -8.621 4.022 1.00 0.00 C ATOM 461 OG SER A 29 -1.898 -9.310 5.241 1.00 0.00 O ATOM 0 H SER A 29 -1.432 -6.001 2.394 1.00 0.00 H new ATOM 0 HA SER A 29 -2.218 -6.704 5.001 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.175 -8.702 3.747 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.548 -9.093 3.226 1.00 0.00 H new ATOM 0 HG SER A 29 -2.158 -10.249 5.139 1.00 0.00 H new ATOM 467 N LEU A 30 0.322 -7.776 5.223 1.00 0.00 N ATOM 468 CA LEU A 30 1.748 -7.771 5.499 1.00 0.00 C ATOM 469 C LEU A 30 2.520 -8.410 4.344 1.00 0.00 C ATOM 470 O LEU A 30 3.718 -8.176 4.177 1.00 0.00 O ATOM 471 CB LEU A 30 2.024 -8.523 6.805 1.00 0.00 C ATOM 472 CG LEU A 30 3.464 -8.455 7.313 1.00 0.00 C ATOM 473 CD1 LEU A 30 3.842 -7.028 7.669 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.650 -9.365 8.515 1.00 0.00 C ATOM 0 H LEU A 30 -0.212 -8.416 5.810 1.00 0.00 H new ATOM 0 HA LEU A 30 2.084 -6.739 5.604 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.366 -8.127 7.578 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.756 -9.570 6.664 1.00 0.00 H new ATOM 0 HG LEU A 30 4.122 -8.796 6.514 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.871 -7.003 8.028 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.751 -6.396 6.785 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.176 -6.659 8.449 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.681 -9.303 8.862 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.978 -9.053 9.315 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.424 -10.393 8.232 1.00 0.00 H new ATOM 486 N LYS A 31 1.814 -9.197 3.535 1.00 0.00 N ATOM 487 CA LYS A 31 2.427 -9.884 2.399 1.00 0.00 C ATOM 488 C LYS A 31 3.001 -8.884 1.398 1.00 0.00 C ATOM 489 O LYS A 31 4.154 -9.000 0.979 1.00 0.00 O ATOM 490 CB LYS A 31 1.403 -10.790 1.712 1.00 0.00 C ATOM 491 CG LYS A 31 0.815 -11.852 2.629 1.00 0.00 C ATOM 492 CD LYS A 31 1.887 -12.790 3.163 1.00 0.00 C ATOM 493 CE LYS A 31 1.290 -13.860 4.062 1.00 0.00 C ATOM 494 NZ LYS A 31 2.338 -14.734 4.651 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.816 -9.375 3.645 1.00 0.00 H new ATOM 0 HA LYS A 31 3.246 -10.496 2.776 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.594 -10.175 1.317 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.877 -11.279 0.861 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.304 -11.371 3.463 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.066 -12.428 2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.408 -13.262 2.330 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.629 -12.218 3.720 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.720 -13.387 4.861 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.590 -14.468 3.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.891 -15.451 5.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.866 -15.205 3.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.991 -14.158 5.219 1.00 0.00 H new ATOM 508 N CYS A 32 2.195 -7.896 1.026 1.00 0.00 N ATOM 509 CA CYS A 32 2.648 -6.848 0.123 1.00 0.00 C ATOM 510 C CYS A 32 3.435 -5.784 0.884 1.00 0.00 C ATOM 511 O CYS A 32 4.215 -5.041 0.298 1.00 0.00 O ATOM 512 CB CYS A 32 1.458 -6.226 -0.613 1.00 0.00 C ATOM 513 SG CYS A 32 0.622 -7.366 -1.741 1.00 0.00 S ATOM 0 H CYS A 32 1.228 -7.800 1.335 1.00 0.00 H new ATOM 0 HA CYS A 32 3.313 -7.293 -0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.739 -5.862 0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.804 -5.360 -1.177 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.592 -7.576 -1.325 1.00 0.00 H new ATOM 518 N TYR A 33 3.222 -5.726 2.195 1.00 0.00 N ATOM 519 CA TYR A 33 3.953 -4.803 3.056 1.00 0.00 C ATOM 520 C TYR A 33 5.451 -5.080 2.960 1.00 0.00 C ATOM 521 O TYR A 33 6.227 -4.216 2.560 1.00 0.00 O ATOM 522 CB TYR A 33 3.480 -4.958 4.509 1.00 0.00 C ATOM 523 CG TYR A 33 3.917 -3.853 5.456 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.896 -2.933 5.101 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.327 -3.727 6.708 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.276 -1.922 5.964 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.704 -2.721 7.577 1.00 0.00 C ATOM 528 CZ TYR A 33 4.679 -1.824 7.200 1.00 0.00 C ATOM 529 OH TYR A 33 5.055 -0.820 8.062 1.00 0.00 O ATOM 0 H TYR A 33 2.546 -6.311 2.686 1.00 0.00 H new ATOM 0 HA TYR A 33 3.761 -3.781 2.729 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.391 -5.010 4.516 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.847 -5.910 4.894 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.369 -3.009 4.133 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.561 -4.427 7.007 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.036 -1.214 5.670 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.236 -2.638 8.547 1.00 0.00 H new ATOM 0 HH TYR A 33 4.538 -0.890 8.891 1.00 0.00 H new ATOM 539 N LYS A 34 5.850 -6.294 3.306 1.00 0.00 N ATOM 540 CA LYS A 34 7.257 -6.665 3.280 1.00 0.00 C ATOM 541 C LYS A 34 7.678 -7.116 1.884 1.00 0.00 C ATOM 542 O LYS A 34 8.194 -8.218 1.689 1.00 0.00 O ATOM 543 CB LYS A 34 7.547 -7.750 4.318 1.00 0.00 C ATOM 544 CG LYS A 34 7.282 -7.290 5.745 1.00 0.00 C ATOM 545 CD LYS A 34 7.724 -8.325 6.770 1.00 0.00 C ATOM 546 CE LYS A 34 6.988 -9.644 6.600 1.00 0.00 C ATOM 547 NZ LYS A 34 7.341 -10.617 7.667 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.221 -7.038 3.608 1.00 0.00 H new ATOM 0 HA LYS A 34 7.846 -5.784 3.536 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.933 -8.625 4.103 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.588 -8.062 4.229 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.807 -6.352 5.927 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.218 -7.088 5.869 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.797 -8.494 6.676 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.549 -7.939 7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.913 -9.464 6.614 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.228 -10.071 5.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.818 -11.503 7.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.363 -10.808 7.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.089 -10.221 8.595 1.00 0.00 H new ATOM 561 N ASP A 35 7.421 -6.255 0.915 1.00 0.00 N ATOM 562 CA ASP A 35 7.858 -6.455 -0.452 1.00 0.00 C ATOM 563 C ASP A 35 8.924 -5.424 -0.803 1.00 0.00 C ATOM 564 O ASP A 35 8.925 -4.321 -0.262 1.00 0.00 O ATOM 565 CB ASP A 35 6.667 -6.330 -1.399 1.00 0.00 C ATOM 566 CG ASP A 35 7.071 -6.373 -2.854 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.188 -7.482 -3.414 1.00 0.00 O ATOM 568 OD2 ASP A 35 7.284 -5.297 -3.439 1.00 0.00 O1- ATOM 0 H ASP A 35 6.899 -5.391 1.058 1.00 0.00 H new ATOM 0 HA ASP A 35 8.284 -7.453 -0.555 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.962 -7.137 -1.198 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.146 -5.394 -1.199 1.00 0.00 H new ATOM 573 N ALA A 36 9.834 -5.790 -1.688 1.00 0.00 N ATOM 574 CA ALA A 36 10.905 -4.890 -2.100 1.00 0.00 C ATOM 575 C ALA A 36 10.962 -4.741 -3.619 1.00 0.00 C ATOM 576 O ALA A 36 11.931 -4.213 -4.163 1.00 0.00 O ATOM 577 CB ALA A 36 12.240 -5.385 -1.568 1.00 0.00 C ATOM 0 H ALA A 36 9.856 -6.705 -2.138 1.00 0.00 H new ATOM 0 HA ALA A 36 10.694 -3.907 -1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.032 -4.705 -1.882 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.206 -5.424 -0.479 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.441 -6.382 -1.961 1.00 0.00 H new ATOM 583 N ALA A 37 9.922 -5.197 -4.297 1.00 0.00 N ATOM 584 CA ALA A 37 9.860 -5.118 -5.750 1.00 0.00 C ATOM 585 C ALA A 37 8.967 -3.965 -6.172 1.00 0.00 C ATOM 586 O ALA A 37 9.240 -3.267 -7.148 1.00 0.00 O ATOM 587 CB ALA A 37 9.342 -6.426 -6.331 1.00 0.00 C ATOM 0 H ALA A 37 9.105 -5.628 -3.864 1.00 0.00 H new ATOM 0 HA ALA A 37 10.865 -4.943 -6.133 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.302 -6.351 -7.418 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.010 -7.240 -6.048 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.343 -6.626 -5.944 1.00 0.00 H new