USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=14 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 180:sc= 0.563 USER MOD Set 1.2: A 23 CYS SG : rot -64:sc= -0.28 USER MOD Set 2.1: A 8 CYS SG : rot 166:sc= -1.98! USER MOD Set 2.2: A 11 CYS SG : rot -58:sc= 1.23 USER MOD Set 2.3: A 28 CYS SG : rot -129:sc= 0.915 USER MOD Set 2.4: A 29 SER OG : rot -62:sc= 0.0409 USER MOD Set 2.5: A 32 CYS SG : rot 108:sc= 0.299 USER MOD Single : A 7 LYS NZ :NH3+ -160:sc= 1.23 (180deg=0.986) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 161:sc= -0.0538 (180deg=-0.329) USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -0.0347 (180deg=-0.308) USER MOD Single : A 27 TYR OH : rot 95:sc= 0.788 USER MOD Single : A 31 LYS NZ :NH3+ 123:sc= -0.102 (180deg=-0.489) 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 -10.043 1.604 -0.620 1.00 0.00 N ATOM 108 CA VAL A 6 -8.847 1.649 -1.407 1.00 0.00 C ATOM 109 C VAL A 6 -8.335 0.243 -1.657 1.00 0.00 C ATOM 110 O VAL A 6 -8.455 -0.622 -0.801 1.00 0.00 O ATOM 111 CB VAL A 6 -7.788 2.501 -0.687 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.288 1.822 0.579 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.653 2.829 -1.621 1.00 0.00 C ATOM 0 HA VAL A 6 -9.063 2.107 -2.372 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.258 3.436 -0.381 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.541 2.454 1.060 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.123 1.664 1.261 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.841 0.861 0.324 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.912 3.432 -1.096 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.189 1.906 -1.968 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.035 3.387 -2.476 1.00 0.00 H new ATOM 123 N LYS A 7 -7.801 0.010 -2.838 1.00 0.00 N ATOM 124 CA LYS A 7 -7.268 -1.296 -3.180 1.00 0.00 C ATOM 125 C LYS A 7 -5.755 -1.292 -3.036 1.00 0.00 C ATOM 126 O LYS A 7 -5.115 -0.247 -3.154 1.00 0.00 O ATOM 127 CB LYS A 7 -7.671 -1.680 -4.604 1.00 0.00 C ATOM 128 CG LYS A 7 -9.171 -1.708 -4.821 1.00 0.00 C ATOM 129 CD LYS A 7 -9.812 -2.860 -4.068 1.00 0.00 C ATOM 130 CE LYS A 7 -11.313 -2.882 -4.261 1.00 0.00 C ATOM 131 NZ LYS A 7 -11.984 -1.754 -3.561 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.724 0.707 -3.579 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.683 -2.037 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.224 -0.973 -5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.260 -2.662 -4.837 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.607 -0.766 -4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.386 -1.801 -5.886 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.386 -3.803 -4.412 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.582 -2.775 -3.006 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.542 -2.835 -5.326 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.712 -3.826 -3.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.990 -1.979 -3.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.535 -1.604 -2.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.896 -0.889 -4.132 1.00 0.00 H new ATOM 145 N CYS A 8 -5.197 -2.464 -2.755 1.00 0.00 N ATOM 146 CA CYS A 8 -3.761 -2.620 -2.574 1.00 0.00 C ATOM 147 C CYS A 8 -3.010 -2.113 -3.794 1.00 0.00 C ATOM 148 O CYS A 8 -3.155 -2.660 -4.881 1.00 0.00 O ATOM 149 CB CYS A 8 -3.436 -4.093 -2.346 1.00 0.00 C ATOM 150 SG CYS A 8 -1.707 -4.443 -1.949 1.00 0.00 S ATOM 0 H CYS A 8 -5.726 -3.329 -2.647 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.450 -2.036 -1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.062 -4.466 -1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.708 -4.652 -3.241 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.605 -5.653 -1.485 1.00 0.00 H new ATOM 155 N GLY A 9 -2.196 -1.092 -3.609 1.00 0.00 N ATOM 156 CA GLY A 9 -1.498 -0.492 -4.725 1.00 0.00 C ATOM 157 C GLY A 9 -0.312 -1.310 -5.187 1.00 0.00 C ATOM 158 O GLY A 9 0.350 -0.954 -6.161 1.00 0.00 O ATOM 0 H GLY A 9 -2.004 -0.664 -2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.192 -0.367 -5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.158 0.504 -4.441 1.00 0.00 H new ATOM 162 N ILE A 10 -0.053 -2.418 -4.505 1.00 0.00 N ATOM 163 CA ILE A 10 1.117 -3.225 -4.799 1.00 0.00 C ATOM 164 C ILE A 10 0.748 -4.429 -5.659 1.00 0.00 C ATOM 165 O ILE A 10 1.497 -4.816 -6.553 1.00 0.00 O ATOM 166 CB ILE A 10 1.811 -3.688 -3.501 1.00 0.00 C ATOM 167 CG1 ILE A 10 2.042 -2.478 -2.585 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.127 -4.389 -3.820 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.963 -2.741 -1.417 1.00 0.00 C ATOM 0 H ILE A 10 -0.636 -2.775 -3.748 1.00 0.00 H new ATOM 0 HA ILE A 10 1.815 -2.602 -5.359 1.00 0.00 H new ATOM 0 HB ILE A 10 1.170 -4.403 -2.985 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.454 -1.662 -3.179 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.079 -2.139 -2.203 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.603 -4.709 -2.893 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.933 -5.259 -4.447 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.787 -3.701 -4.348 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.068 -1.832 -0.825 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.545 -3.533 -0.795 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.941 -3.048 -1.787 1.00 0.00 H new ATOM 181 N CYS A 11 -0.416 -5.014 -5.403 1.00 0.00 N ATOM 182 CA CYS A 11 -0.849 -6.171 -6.181 1.00 0.00 C ATOM 183 C CYS A 11 -2.179 -5.906 -6.882 1.00 0.00 C ATOM 184 O CYS A 11 -2.540 -6.593 -7.836 1.00 0.00 O ATOM 185 CB CYS A 11 -0.952 -7.413 -5.291 1.00 0.00 C ATOM 186 SG CYS A 11 -2.291 -7.361 -4.077 1.00 0.00 S ATOM 0 H CYS A 11 -1.067 -4.715 -4.677 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.097 -6.353 -6.949 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.089 -8.288 -5.926 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.007 -7.546 -4.764 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.138 -6.325 -3.306 1.00 0.00 H new ATOM 191 N ARG A 12 -2.892 -4.886 -6.394 1.00 0.00 N ATOM 192 CA ARG A 12 -4.194 -4.490 -6.935 1.00 0.00 C ATOM 193 C ARG A 12 -5.208 -5.624 -6.823 1.00 0.00 C ATOM 194 O ARG A 12 -6.081 -5.778 -7.678 1.00 0.00 O ATOM 195 CB ARG A 12 -4.071 -4.017 -8.389 1.00 0.00 C ATOM 196 CG ARG A 12 -3.210 -2.770 -8.563 1.00 0.00 C ATOM 197 CD ARG A 12 -3.739 -1.592 -7.757 1.00 0.00 C ATOM 198 NE ARG A 12 -5.139 -1.303 -8.058 1.00 0.00 N ATOM 199 CZ ARG A 12 -5.899 -0.458 -7.362 1.00 0.00 C ATOM 200 NH1 ARG A 12 -5.386 0.235 -6.352 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -7.171 -0.298 -7.689 1.00 0.00 N ATOM 0 H ARG A 12 -2.581 -4.311 -5.611 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.555 -3.654 -6.336 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.650 -4.824 -8.989 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.068 -3.816 -8.781 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.188 -2.990 -8.255 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.173 -2.500 -9.618 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.634 -1.805 -6.693 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.134 -0.710 -7.966 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.563 -1.780 -8.854 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.403 0.123 -6.104 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.975 0.880 -5.825 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.566 -0.820 -8.471 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.756 0.348 -7.159 1.00 0.00 H new ATOM 215 N GLY A 13 -5.088 -6.415 -5.763 1.00 0.00 N ATOM 216 CA GLY A 13 -6.003 -7.516 -5.555 1.00 0.00 C ATOM 217 C GLY A 13 -7.227 -7.102 -4.770 1.00 0.00 C ATOM 218 O GLY A 13 -8.295 -6.886 -5.341 1.00 0.00 O ATOM 0 H GLY A 13 -4.372 -6.311 -5.044 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.311 -7.917 -6.520 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.489 -8.318 -5.026 1.00 0.00 H new ATOM 222 N VAL A 14 -7.075 -6.982 -3.460 1.00 0.00 N ATOM 223 CA VAL A 14 -8.190 -6.631 -2.596 1.00 0.00 C ATOM 224 C VAL A 14 -7.984 -5.252 -1.984 1.00 0.00 C ATOM 225 O VAL A 14 -7.038 -4.540 -2.343 1.00 0.00 O ATOM 226 CB VAL A 14 -8.386 -7.672 -1.470 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.559 -9.067 -2.049 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.224 -7.642 -0.492 1.00 0.00 C ATOM 0 H VAL A 14 -6.190 -7.123 -2.973 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.087 -6.620 -3.216 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.294 -7.410 -0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.695 -9.783 -1.239 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.433 -9.085 -2.700 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.673 -9.335 -2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.387 -8.384 0.290 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.298 -7.869 -1.020 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.152 -6.651 -0.043 1.00 0.00 H new ATOM 238 N ASP A 15 -8.868 -4.874 -1.068 1.00 0.00 N ATOM 239 CA ASP A 15 -8.775 -3.580 -0.400 1.00 0.00 C ATOM 240 C ASP A 15 -7.505 -3.490 0.438 1.00 0.00 C ATOM 241 O ASP A 15 -7.108 -4.451 1.099 1.00 0.00 O ATOM 242 CB ASP A 15 -10.002 -3.323 0.483 1.00 0.00 C ATOM 243 CG ASP A 15 -11.280 -3.173 -0.319 1.00 0.00 C ATOM 244 OD1 ASP A 15 -11.452 -2.138 -0.994 1.00 0.00 O ATOM 245 OD2 ASP A 15 -12.123 -4.096 -0.275 1.00 0.00 O1- ATOM 0 H ASP A 15 -9.659 -5.446 -0.770 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.739 -2.814 -1.175 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.115 -4.146 1.189 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.839 -2.420 1.071 1.00 0.00 H new ATOM 250 N GLY A 16 -6.868 -2.331 0.392 1.00 0.00 N ATOM 251 CA GLY A 16 -5.669 -2.100 1.169 1.00 0.00 C ATOM 252 C GLY A 16 -5.992 -1.735 2.602 1.00 0.00 C ATOM 253 O GLY A 16 -6.005 -0.556 2.965 1.00 0.00 O ATOM 0 H GLY A 16 -7.164 -1.538 -0.177 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.047 -2.995 1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.088 -1.299 0.712 1.00 0.00 H new ATOM 257 N LYS A 17 -6.262 -2.751 3.414 1.00 0.00 N ATOM 258 CA LYS A 17 -6.639 -2.544 4.811 1.00 0.00 C ATOM 259 C LYS A 17 -5.484 -1.958 5.622 1.00 0.00 C ATOM 260 O LYS A 17 -5.696 -1.290 6.637 1.00 0.00 O ATOM 261 CB LYS A 17 -7.111 -3.858 5.439 1.00 0.00 C ATOM 262 CG LYS A 17 -6.213 -5.044 5.127 1.00 0.00 C ATOM 263 CD LYS A 17 -6.409 -6.172 6.126 1.00 0.00 C ATOM 264 CE LYS A 17 -7.820 -6.732 6.086 1.00 0.00 C ATOM 265 NZ LYS A 17 -7.991 -7.869 7.029 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.227 -3.730 3.129 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.460 -1.827 4.828 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.169 -3.733 6.520 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.120 -4.076 5.088 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.425 -5.407 4.121 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.171 -4.725 5.138 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.697 -6.970 5.916 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.192 -5.808 7.130 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.531 -5.944 6.335 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.051 -7.062 5.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.967 -8.223 6.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.330 -8.632 6.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.795 -7.548 7.999 1.00 0.00 H new ATOM 279 N TYR A 18 -4.265 -2.206 5.171 1.00 0.00 N ATOM 280 CA TYR A 18 -3.082 -1.691 5.844 1.00 0.00 C ATOM 281 C TYR A 18 -2.487 -0.533 5.048 1.00 0.00 C ATOM 282 O TYR A 18 -2.656 -0.453 3.828 1.00 0.00 O ATOM 283 CB TYR A 18 -2.047 -2.804 6.036 1.00 0.00 C ATOM 284 CG TYR A 18 -2.314 -3.709 7.223 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.549 -4.312 7.406 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.318 -3.964 8.156 1.00 0.00 C ATOM 287 CE1 TYR A 18 -3.789 -5.139 8.484 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.550 -4.790 9.239 1.00 0.00 C ATOM 289 CZ TYR A 18 -2.787 -5.374 9.399 1.00 0.00 C ATOM 290 OH TYR A 18 -3.022 -6.195 10.478 1.00 0.00 O ATOM 0 H TYR A 18 -4.068 -2.762 4.339 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.371 -1.322 6.828 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.013 -3.412 5.132 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.062 -2.352 6.154 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.338 -4.131 6.691 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.346 -3.509 8.033 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.758 -5.600 8.610 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.765 -4.977 9.957 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.211 -6.256 11.025 1.00 0.00 H new ATOM 300 N LYS A 19 -1.794 0.358 5.737 1.00 0.00 N ATOM 301 CA LYS A 19 -1.234 1.544 5.108 1.00 0.00 C ATOM 302 C LYS A 19 0.207 1.749 5.570 1.00 0.00 C ATOM 303 O LYS A 19 0.553 1.426 6.705 1.00 0.00 O ATOM 304 CB LYS A 19 -2.104 2.762 5.453 1.00 0.00 C ATOM 305 CG LYS A 19 -1.859 3.993 4.599 1.00 0.00 C ATOM 306 CD LYS A 19 -0.684 4.810 5.089 1.00 0.00 C ATOM 307 CE LYS A 19 -0.605 6.133 4.358 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.750 7.024 4.679 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.605 0.282 6.736 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.225 1.418 4.025 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.152 2.478 5.360 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.936 3.025 6.497 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.681 3.687 3.568 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.754 4.614 4.597 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.780 4.987 6.160 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.240 4.252 4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.327 6.635 4.619 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.579 5.951 3.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.507 8.004 4.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.585 6.726 4.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.961 6.966 5.696 1.00 0.00 H new ATOM 322 N CYS A 20 1.041 2.272 4.683 1.00 0.00 N ATOM 323 CA CYS A 20 2.446 2.500 4.988 1.00 0.00 C ATOM 324 C CYS A 20 2.675 3.971 5.306 1.00 0.00 C ATOM 325 O CYS A 20 2.714 4.796 4.398 1.00 0.00 O ATOM 326 CB CYS A 20 3.312 2.079 3.798 1.00 0.00 C ATOM 327 SG CYS A 20 5.075 1.995 4.146 1.00 0.00 S ATOM 0 H CYS A 20 0.767 2.548 3.740 1.00 0.00 H new ATOM 0 HA CYS A 20 2.724 1.903 5.857 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.977 1.102 3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.150 2.782 2.981 1.00 0.00 H new ATOM 0 HG CYS A 20 5.712 1.628 3.074 1.00 0.00 H new ATOM 332 N PRO A 21 2.832 4.323 6.594 1.00 0.00 N ATOM 333 CA PRO A 21 2.988 5.722 7.025 1.00 0.00 C ATOM 334 C PRO A 21 4.290 6.349 6.531 1.00 0.00 C ATOM 335 O PRO A 21 4.475 7.564 6.595 1.00 0.00 O ATOM 336 CB PRO A 21 2.986 5.628 8.555 1.00 0.00 C ATOM 337 CG PRO A 21 3.411 4.232 8.853 1.00 0.00 C ATOM 338 CD PRO A 21 2.869 3.388 7.734 1.00 0.00 C ATOM 0 HA PRO A 21 2.200 6.358 6.621 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.671 6.352 8.996 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.997 5.835 8.962 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.497 4.158 8.907 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.020 3.902 9.816 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.509 2.530 7.530 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.878 2.998 7.967 1.00 0.00 H new ATOM 346 N LYS A 22 5.186 5.514 6.031 1.00 0.00 N ATOM 347 CA LYS A 22 6.477 5.978 5.552 1.00 0.00 C ATOM 348 C LYS A 22 6.337 6.645 4.189 1.00 0.00 C ATOM 349 O LYS A 22 6.656 7.819 4.025 1.00 0.00 O ATOM 350 CB LYS A 22 7.456 4.811 5.448 1.00 0.00 C ATOM 351 CG LYS A 22 7.626 4.027 6.736 1.00 0.00 C ATOM 352 CD LYS A 22 8.352 4.833 7.797 1.00 0.00 C ATOM 353 CE LYS A 22 8.549 4.028 9.072 1.00 0.00 C ATOM 354 NZ LYS A 22 9.309 2.770 8.831 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.042 4.508 5.946 1.00 0.00 H new ATOM 0 HA LYS A 22 6.860 6.707 6.266 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.115 4.133 4.665 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.428 5.193 5.137 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.647 3.730 7.112 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.181 3.111 6.533 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.321 5.152 7.413 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.785 5.737 8.020 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.079 4.636 9.805 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.577 3.787 9.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.654 2.394 9.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 8.687 2.070 8.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.118 2.967 8.208 1.00 0.00 H new ATOM 368 N CYS A 23 5.844 5.888 3.217 1.00 0.00 N ATOM 369 CA CYS A 23 5.756 6.370 1.849 1.00 0.00 C ATOM 370 C CYS A 23 4.331 6.821 1.527 1.00 0.00 C ATOM 371 O CYS A 23 4.116 7.750 0.747 1.00 0.00 O ATOM 372 CB CYS A 23 6.200 5.259 0.898 1.00 0.00 C ATOM 373 SG CYS A 23 5.135 3.806 0.953 1.00 0.00 S ATOM 0 H CYS A 23 5.499 4.938 3.353 1.00 0.00 H new ATOM 0 HA CYS A 23 6.412 7.232 1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.220 5.648 -0.120 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.219 4.963 1.146 1.00 0.00 H new ATOM 0 HG CYS A 23 5.207 3.260 2.131 1.00 0.00 H new ATOM 378 N GLY A 24 3.357 6.164 2.148 1.00 0.00 N ATOM 379 CA GLY A 24 1.969 6.535 1.960 1.00 0.00 C ATOM 380 C GLY A 24 1.231 5.561 1.070 1.00 0.00 C ATOM 381 O GLY A 24 0.209 5.901 0.475 1.00 0.00 O ATOM 0 H GLY A 24 3.507 5.378 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.474 6.585 2.930 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.918 7.533 1.524 1.00 0.00 H new ATOM 385 N VAL A 25 1.741 4.344 0.987 1.00 0.00 N ATOM 386 CA VAL A 25 1.159 3.336 0.115 1.00 0.00 C ATOM 387 C VAL A 25 0.121 2.498 0.864 1.00 0.00 C ATOM 388 O VAL A 25 0.119 2.445 2.097 1.00 0.00 O ATOM 389 CB VAL A 25 2.253 2.415 -0.478 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.726 1.380 0.533 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.773 1.750 -1.760 1.00 0.00 C ATOM 0 H VAL A 25 2.557 4.029 1.512 1.00 0.00 H new ATOM 0 HA VAL A 25 0.662 3.857 -0.704 1.00 0.00 H new ATOM 0 HB VAL A 25 3.109 3.043 -0.725 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.493 0.753 0.080 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.140 1.886 1.405 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.884 0.759 0.839 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.561 1.109 -2.155 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.888 1.149 -1.549 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.525 2.515 -2.496 1.00 0.00 H new ATOM 401 N ARG A 26 -0.765 1.869 0.111 1.00 0.00 N ATOM 402 CA ARG A 26 -1.783 0.995 0.669 1.00 0.00 C ATOM 403 C ARG A 26 -1.558 -0.440 0.212 1.00 0.00 C ATOM 404 O ARG A 26 -1.449 -0.708 -0.986 1.00 0.00 O ATOM 405 CB ARG A 26 -3.177 1.452 0.230 1.00 0.00 C ATOM 406 CG ARG A 26 -3.724 2.626 1.021 1.00 0.00 C ATOM 407 CD ARG A 26 -4.187 2.192 2.401 1.00 0.00 C ATOM 408 NE ARG A 26 -4.809 3.284 3.142 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.598 3.110 4.201 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.915 1.884 4.603 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.083 4.162 4.847 1.00 0.00 N ATOM 0 H ARG A 26 -0.799 1.950 -0.905 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.714 1.043 1.756 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.143 1.724 -0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.868 0.614 0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.955 3.393 1.117 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.557 3.076 0.480 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.897 1.371 2.303 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.336 1.811 2.965 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.629 4.238 2.830 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.554 1.073 4.100 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.519 1.754 5.414 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.852 5.104 4.533 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.687 4.029 5.658 1.00 0.00 H new ATOM 425 N TYR A 27 -1.493 -1.358 1.159 1.00 0.00 N ATOM 426 CA TYR A 27 -1.328 -2.769 0.841 1.00 0.00 C ATOM 427 C TYR A 27 -2.402 -3.610 1.509 1.00 0.00 C ATOM 428 O TYR A 27 -2.967 -3.239 2.538 1.00 0.00 O ATOM 429 CB TYR A 27 0.061 -3.296 1.227 1.00 0.00 C ATOM 430 CG TYR A 27 0.763 -2.507 2.301 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.150 -2.250 3.513 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.050 -2.028 2.103 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.793 -1.538 4.495 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.698 -1.314 3.085 1.00 0.00 C ATOM 435 CZ TYR A 27 2.059 -1.074 4.281 1.00 0.00 C ATOM 436 OH TYR A 27 2.692 -0.372 5.271 1.00 0.00 O ATOM 0 H TYR A 27 -1.552 -1.154 2.157 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.428 -2.855 -0.241 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.038 -4.329 1.561 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.689 -3.308 0.336 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.851 -2.615 3.690 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.550 -2.218 1.165 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.298 -1.345 5.435 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.699 -0.945 2.919 1.00 0.00 H new ATOM 0 HH TYR A 27 3.253 -0.980 5.796 1.00 0.00 H new ATOM 446 N CYS A 28 -2.667 -4.747 0.887 1.00 0.00 N ATOM 447 CA CYS A 28 -3.723 -5.649 1.304 1.00 0.00 C ATOM 448 C CYS A 28 -3.372 -6.361 2.604 1.00 0.00 C ATOM 449 O CYS A 28 -4.260 -6.810 3.326 1.00 0.00 O ATOM 450 CB CYS A 28 -3.984 -6.674 0.196 1.00 0.00 C ATOM 451 SG CYS A 28 -2.533 -7.664 -0.264 1.00 0.00 S ATOM 0 H CYS A 28 -2.149 -5.071 0.070 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.623 -5.061 1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.780 -7.345 0.519 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.347 -6.151 -0.688 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.370 -7.622 -1.553 1.00 0.00 H new ATOM 456 N SER A 29 -2.076 -6.452 2.895 1.00 0.00 N ATOM 457 CA SER A 29 -1.598 -7.156 4.077 1.00 0.00 C ATOM 458 C SER A 29 -0.078 -7.135 4.131 1.00 0.00 C ATOM 459 O SER A 29 0.567 -6.409 3.364 1.00 0.00 O ATOM 460 CB SER A 29 -2.081 -8.609 4.065 1.00 0.00 C ATOM 461 OG SER A 29 -1.678 -9.262 2.873 1.00 0.00 O ATOM 0 H SER A 29 -1.337 -6.044 2.323 1.00 0.00 H new ATOM 0 HA SER A 29 -1.997 -6.649 4.956 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.679 -9.138 4.929 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.167 -8.637 4.151 1.00 0.00 H new ATOM 0 HG SER A 29 -2.087 -8.817 2.102 1.00 0.00 H new ATOM 467 N LEU A 30 0.489 -7.945 5.014 1.00 0.00 N ATOM 468 CA LEU A 30 1.933 -8.101 5.105 1.00 0.00 C ATOM 469 C LEU A 30 2.511 -8.687 3.825 1.00 0.00 C ATOM 470 O LEU A 30 3.703 -8.526 3.550 1.00 0.00 O ATOM 471 CB LEU A 30 2.302 -8.994 6.285 1.00 0.00 C ATOM 472 CG LEU A 30 2.351 -8.296 7.648 1.00 0.00 C ATOM 473 CD1 LEU A 30 2.638 -9.301 8.748 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.404 -7.197 7.650 1.00 0.00 C ATOM 0 H LEU A 30 -0.035 -8.509 5.683 1.00 0.00 H new ATOM 0 HA LEU A 30 2.359 -7.109 5.254 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.582 -9.811 6.340 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.277 -9.441 6.090 1.00 0.00 H new ATOM 0 HG LEU A 30 1.378 -7.842 7.835 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.669 -8.789 9.710 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.852 -10.056 8.765 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.599 -9.781 8.561 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.423 -6.713 8.627 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.382 -7.630 7.440 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.162 -6.460 6.885 1.00 0.00 H new ATOM 486 N LYS A 31 1.663 -9.361 3.045 1.00 0.00 N ATOM 487 CA LYS A 31 2.083 -9.961 1.784 1.00 0.00 C ATOM 488 C LYS A 31 2.809 -8.947 0.909 1.00 0.00 C ATOM 489 O LYS A 31 3.876 -9.226 0.357 1.00 0.00 O ATOM 490 CB LYS A 31 0.871 -10.495 1.021 1.00 0.00 C ATOM 491 CG LYS A 31 0.139 -11.620 1.723 1.00 0.00 C ATOM 492 CD LYS A 31 0.978 -12.882 1.777 1.00 0.00 C ATOM 493 CE LYS A 31 0.137 -14.088 2.157 1.00 0.00 C ATOM 494 NZ LYS A 31 -0.894 -14.401 1.127 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.678 -9.503 3.269 1.00 0.00 H new ATOM 0 HA LYS A 31 2.763 -10.780 2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.174 -9.675 0.850 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.198 -10.845 0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.120 -11.311 2.736 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.797 -11.826 1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.445 -13.053 0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.783 -12.755 2.500 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.786 -14.953 2.294 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.352 -13.902 3.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.769 -15.379 0.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.842 -14.293 1.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.791 -13.749 0.323 1.00 0.00 H new ATOM 508 N CYS A 32 2.225 -7.766 0.798 1.00 0.00 N ATOM 509 CA CYS A 32 2.786 -6.716 -0.026 1.00 0.00 C ATOM 510 C CYS A 32 3.534 -5.694 0.827 1.00 0.00 C ATOM 511 O CYS A 32 4.310 -4.894 0.312 1.00 0.00 O ATOM 512 CB CYS A 32 1.671 -6.052 -0.833 1.00 0.00 C ATOM 513 SG CYS A 32 0.831 -7.186 -1.962 1.00 0.00 S ATOM 0 H CYS A 32 1.358 -7.512 1.272 1.00 0.00 H new ATOM 0 HA CYS A 32 3.508 -7.152 -0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.939 -5.626 -0.146 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.090 -5.225 -1.406 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.357 -7.452 -1.506 1.00 0.00 H new ATOM 518 N TYR A 33 3.301 -5.736 2.134 1.00 0.00 N ATOM 519 CA TYR A 33 3.972 -4.827 3.058 1.00 0.00 C ATOM 520 C TYR A 33 5.485 -5.059 3.027 1.00 0.00 C ATOM 521 O TYR A 33 6.255 -4.168 2.678 1.00 0.00 O ATOM 522 CB TYR A 33 3.447 -5.020 4.489 1.00 0.00 C ATOM 523 CG TYR A 33 3.812 -3.902 5.453 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.782 -2.960 5.130 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.168 -3.778 6.679 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.103 -1.933 5.996 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.485 -2.756 7.552 1.00 0.00 C ATOM 528 CZ TYR A 33 4.452 -1.837 7.206 1.00 0.00 C ATOM 529 OH TYR A 33 4.763 -0.810 8.067 1.00 0.00 O ATOM 0 H TYR A 33 2.654 -6.388 2.578 1.00 0.00 H new ATOM 0 HA TYR A 33 3.760 -3.805 2.742 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.361 -5.112 4.454 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.835 -5.961 4.880 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.295 -3.033 4.182 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.407 -4.493 6.953 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.859 -1.210 5.726 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.977 -2.677 8.502 1.00 0.00 H new ATOM 0 HH TYR A 33 4.215 -0.884 8.876 1.00 0.00 H new ATOM 539 N LYS A 34 5.903 -6.265 3.377 1.00 0.00 N ATOM 540 CA LYS A 34 7.325 -6.577 3.463 1.00 0.00 C ATOM 541 C LYS A 34 7.882 -6.979 2.102 1.00 0.00 C ATOM 542 O LYS A 34 8.624 -7.955 1.975 1.00 0.00 O ATOM 543 CB LYS A 34 7.566 -7.675 4.499 1.00 0.00 C ATOM 544 CG LYS A 34 7.188 -7.253 5.909 1.00 0.00 C ATOM 545 CD LYS A 34 7.596 -8.292 6.939 1.00 0.00 C ATOM 546 CE LYS A 34 7.307 -7.805 8.350 1.00 0.00 C ATOM 547 NZ LYS A 34 7.830 -8.733 9.383 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.283 -7.042 3.606 1.00 0.00 H new ATOM 0 HA LYS A 34 7.853 -5.679 3.783 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.991 -8.559 4.224 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.618 -7.960 4.480 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.666 -6.302 6.144 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.111 -7.091 5.963 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.059 -9.222 6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.659 -8.512 6.837 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.752 -6.820 8.491 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.231 -7.690 8.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.610 -8.360 10.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.387 -9.667 9.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.861 -8.824 9.278 1.00 0.00 H new ATOM 561 N ASP A 35 7.526 -6.201 1.094 1.00 0.00 N ATOM 562 CA ASP A 35 7.988 -6.412 -0.260 1.00 0.00 C ATOM 563 C ASP A 35 9.047 -5.369 -0.589 1.00 0.00 C ATOM 564 O ASP A 35 9.012 -4.259 -0.057 1.00 0.00 O ATOM 565 CB ASP A 35 6.804 -6.305 -1.226 1.00 0.00 C ATOM 566 CG ASP A 35 7.195 -6.480 -2.674 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.531 -5.474 -3.326 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.155 -7.625 -3.171 1.00 0.00 O ATOM 0 H ASP A 35 6.903 -5.400 1.197 1.00 0.00 H new ATOM 0 HA ASP A 35 8.426 -7.405 -0.359 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.061 -7.059 -0.964 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.329 -5.332 -1.100 1.00 0.00 H new ATOM 573 N ALA A 36 9.998 -5.730 -1.431 1.00 0.00 N ATOM 574 CA ALA A 36 11.054 -4.804 -1.823 1.00 0.00 C ATOM 575 C ALA A 36 11.176 -4.726 -3.340 1.00 0.00 C ATOM 576 O ALA A 36 12.152 -4.193 -3.875 1.00 0.00 O ATOM 577 CB ALA A 36 12.380 -5.214 -1.200 1.00 0.00 C ATOM 0 H ALA A 36 10.064 -6.654 -1.858 1.00 0.00 H new ATOM 0 HA ALA A 36 10.790 -3.813 -1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.157 -4.512 -1.503 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.289 -5.208 -0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.645 -6.216 -1.536 1.00 0.00 H new ATOM 583 N ALA A 37 10.175 -5.251 -4.027 1.00 0.00 N ATOM 584 CA ALA A 37 10.149 -5.236 -5.479 1.00 0.00 C ATOM 585 C ALA A 37 9.289 -4.084 -5.965 1.00 0.00 C ATOM 586 O ALA A 37 9.695 -3.302 -6.825 1.00 0.00 O ATOM 587 CB ALA A 37 9.622 -6.560 -6.013 1.00 0.00 C ATOM 0 H ALA A 37 9.364 -5.696 -3.598 1.00 0.00 H new ATOM 0 HA ALA A 37 11.164 -5.099 -5.852 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.608 -6.533 -7.103 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.269 -7.371 -5.678 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.611 -6.725 -5.642 1.00 0.00 H new