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= 0.526 USER MOD Set 1.2: A 23 CYS SG : rot -57:sc= -0.291 USER MOD Set 2.1: A 8 CYS SG : rot 164:sc= -1.93! USER MOD Set 2.2: A 11 CYS SG : rot -57:sc= 1.09 USER MOD Set 2.3: A 28 CYS SG : rot -128:sc= 0.848 USER MOD Set 2.4: A 32 CYS SG : rot 113:sc= 0.3 USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= 1.21 (180deg=1.11) 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+ -176:sc= 0 (180deg=-0.0212) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 90:sc= 1.57 USER MOD Single : A 29 SER OG : rot 180:sc= 0.282 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+ 170:sc= -0.0208 (180deg=-0.134) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.222 1.431 -0.325 1.00 0.00 N ATOM 108 CA VAL A 6 -9.073 1.608 -1.176 1.00 0.00 C ATOM 109 C VAL A 6 -8.477 0.246 -1.501 1.00 0.00 C ATOM 110 O VAL A 6 -8.617 -0.688 -0.720 1.00 0.00 O ATOM 111 CB VAL A 6 -8.032 2.505 -0.473 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.223 1.728 0.554 1.00 0.00 C ATOM 113 CG2 VAL A 6 -7.138 3.181 -1.484 1.00 0.00 C ATOM 0 HA VAL A 6 -9.372 2.095 -2.104 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.574 3.281 0.069 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.501 2.393 1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.892 1.321 1.312 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.695 0.912 0.060 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.412 3.808 -0.966 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.613 2.425 -2.068 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.742 3.799 -2.149 1.00 0.00 H new ATOM 123 N LYS A 7 -7.832 0.127 -2.649 1.00 0.00 N ATOM 124 CA LYS A 7 -7.276 -1.152 -3.074 1.00 0.00 C ATOM 125 C LYS A 7 -5.767 -1.177 -2.879 1.00 0.00 C ATOM 126 O LYS A 7 -5.119 -0.131 -2.811 1.00 0.00 O ATOM 127 CB LYS A 7 -7.625 -1.425 -4.538 1.00 0.00 C ATOM 128 CG LYS A 7 -9.113 -1.377 -4.822 1.00 0.00 C ATOM 129 CD LYS A 7 -9.872 -2.361 -3.950 1.00 0.00 C ATOM 130 CE LYS A 7 -11.350 -2.346 -4.268 1.00 0.00 C ATOM 131 NZ LYS A 7 -12.130 -3.196 -3.331 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.679 0.895 -3.303 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.715 -1.936 -2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.119 -0.693 -5.167 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.241 -2.406 -4.818 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.487 -0.368 -4.646 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.293 -1.605 -5.873 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.475 -3.365 -4.100 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.721 -2.112 -2.900 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.720 -1.322 -4.222 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.505 -2.695 -5.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.084 -3.350 -3.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.652 -4.112 -3.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.201 -2.721 -2.408 1.00 0.00 H new ATOM 145 N CYS A 8 -5.218 -2.384 -2.772 1.00 0.00 N ATOM 146 CA CYS A 8 -3.786 -2.566 -2.586 1.00 0.00 C ATOM 147 C CYS A 8 -3.019 -2.017 -3.778 1.00 0.00 C ATOM 148 O CYS A 8 -3.127 -2.540 -4.885 1.00 0.00 O ATOM 149 CB CYS A 8 -3.467 -4.050 -2.411 1.00 0.00 C ATOM 150 SG CYS A 8 -1.735 -4.407 -2.018 1.00 0.00 S ATOM 0 H CYS A 8 -5.749 -3.254 -2.812 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.483 -2.022 -1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.096 -4.452 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.734 -4.576 -3.327 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.634 -5.622 -1.568 1.00 0.00 H new ATOM 155 N GLY A 9 -2.221 -0.992 -3.539 1.00 0.00 N ATOM 156 CA GLY A 9 -1.479 -0.358 -4.606 1.00 0.00 C ATOM 157 C GLY A 9 -0.205 -1.099 -4.950 1.00 0.00 C ATOM 158 O GLY A 9 0.650 -0.573 -5.660 1.00 0.00 O ATOM 0 H GLY A 9 -2.072 -0.584 -2.616 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.109 -0.294 -5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.234 0.664 -4.316 1.00 0.00 H new ATOM 162 N ILE A 10 -0.072 -2.318 -4.449 1.00 0.00 N ATOM 163 CA ILE A 10 1.132 -3.097 -4.676 1.00 0.00 C ATOM 164 C ILE A 10 0.842 -4.311 -5.553 1.00 0.00 C ATOM 165 O ILE A 10 1.643 -4.670 -6.414 1.00 0.00 O ATOM 166 CB ILE A 10 1.761 -3.543 -3.339 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.955 -2.322 -2.430 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.084 -4.252 -3.579 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.850 -2.566 -1.235 1.00 0.00 C ATOM 0 H ILE A 10 -0.781 -2.786 -3.885 1.00 0.00 H new ATOM 0 HA ILE A 10 1.845 -2.458 -5.198 1.00 0.00 H new ATOM 0 HB ILE A 10 1.090 -4.247 -2.847 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.373 -1.507 -3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.979 -1.990 -2.076 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.511 -4.558 -2.624 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.918 -5.132 -4.201 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.773 -3.575 -4.084 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.931 -1.651 -0.648 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.424 -3.357 -0.617 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.840 -2.867 -1.577 1.00 0.00 H new ATOM 181 N CYS A 11 -0.308 -4.941 -5.346 1.00 0.00 N ATOM 182 CA CYS A 11 -0.681 -6.088 -6.166 1.00 0.00 C ATOM 183 C CYS A 11 -1.985 -5.832 -6.915 1.00 0.00 C ATOM 184 O CYS A 11 -2.309 -6.531 -7.876 1.00 0.00 O ATOM 185 CB CYS A 11 -0.800 -7.357 -5.320 1.00 0.00 C ATOM 186 SG CYS A 11 -2.183 -7.353 -4.160 1.00 0.00 S ATOM 0 H CYS A 11 -0.988 -4.684 -4.631 1.00 0.00 H new ATOM 0 HA CYS A 11 0.113 -6.234 -6.898 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.902 -8.214 -5.985 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.126 -7.495 -4.762 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.081 -6.328 -3.367 1.00 0.00 H new ATOM 191 N ARG A 12 -2.724 -4.816 -6.457 1.00 0.00 N ATOM 192 CA ARG A 12 -3.987 -4.408 -7.073 1.00 0.00 C ATOM 193 C ARG A 12 -5.030 -5.519 -6.979 1.00 0.00 C ATOM 194 O ARG A 12 -5.882 -5.660 -7.854 1.00 0.00 O ATOM 195 CB ARG A 12 -3.768 -3.989 -8.534 1.00 0.00 C ATOM 196 CG ARG A 12 -2.834 -2.796 -8.692 1.00 0.00 C ATOM 197 CD ARG A 12 -3.415 -1.544 -8.054 1.00 0.00 C ATOM 198 NE ARG A 12 -2.496 -0.406 -8.118 1.00 0.00 N ATOM 199 CZ ARG A 12 -2.836 0.838 -7.782 1.00 0.00 C ATOM 200 NH1 ARG A 12 -4.077 1.112 -7.403 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -1.940 1.814 -7.841 1.00 0.00 N ATOM 0 H ARG A 12 -2.461 -4.254 -5.647 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.366 -3.547 -6.523 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.361 -4.834 -9.089 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.732 -3.747 -8.982 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.871 -3.024 -8.236 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.650 -2.614 -9.751 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.347 -1.283 -8.555 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.660 -1.751 -7.012 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.542 -0.575 -8.438 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.775 0.369 -7.368 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.333 2.065 -7.147 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.987 1.614 -8.144 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.204 2.765 -7.583 1.00 0.00 H new ATOM 215 N GLY A 13 -4.957 -6.296 -5.905 1.00 0.00 N ATOM 216 CA GLY A 13 -5.896 -7.378 -5.711 1.00 0.00 C ATOM 217 C GLY A 13 -7.116 -6.946 -4.927 1.00 0.00 C ATOM 218 O GLY A 13 -8.156 -6.628 -5.510 1.00 0.00 O ATOM 0 H GLY A 13 -4.262 -6.194 -5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.208 -7.763 -6.682 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.401 -8.196 -5.187 1.00 0.00 H new ATOM 222 N VAL A 14 -6.988 -6.909 -3.607 1.00 0.00 N ATOM 223 CA VAL A 14 -8.111 -6.590 -2.741 1.00 0.00 C ATOM 224 C VAL A 14 -7.924 -5.226 -2.089 1.00 0.00 C ATOM 225 O VAL A 14 -7.030 -4.466 -2.477 1.00 0.00 O ATOM 226 CB VAL A 14 -8.310 -7.662 -1.645 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.456 -9.041 -2.262 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.164 -7.643 -0.646 1.00 0.00 C ATOM 0 H VAL A 14 -6.115 -7.097 -3.114 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.001 -6.570 -3.369 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.229 -7.425 -1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.595 -9.780 -1.473 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.320 -9.053 -2.926 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.558 -9.282 -2.831 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.331 -8.407 0.113 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.226 -7.844 -1.164 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.112 -6.664 -0.170 1.00 0.00 H new ATOM 238 N ASP A 15 -8.767 -4.920 -1.109 1.00 0.00 N ATOM 239 CA ASP A 15 -8.692 -3.651 -0.399 1.00 0.00 C ATOM 240 C ASP A 15 -7.370 -3.521 0.352 1.00 0.00 C ATOM 241 O ASP A 15 -6.853 -4.491 0.913 1.00 0.00 O ATOM 242 CB ASP A 15 -9.859 -3.492 0.586 1.00 0.00 C ATOM 243 CG ASP A 15 -11.214 -3.420 -0.095 1.00 0.00 C ATOM 244 OD1 ASP A 15 -11.450 -2.475 -0.874 1.00 0.00 O ATOM 245 OD2 ASP A 15 -12.061 -4.308 0.159 1.00 0.00 O1- ATOM 0 H ASP A 15 -9.513 -5.537 -0.788 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.755 -2.861 -1.147 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.854 -4.330 1.283 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.708 -2.587 1.175 1.00 0.00 H new ATOM 250 N GLY A 16 -6.823 -2.318 0.344 1.00 0.00 N ATOM 251 CA GLY A 16 -5.607 -2.042 1.074 1.00 0.00 C ATOM 252 C GLY A 16 -5.899 -1.712 2.520 1.00 0.00 C ATOM 253 O GLY A 16 -5.861 -0.546 2.920 1.00 0.00 O ATOM 0 H GLY A 16 -7.205 -1.519 -0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.945 -2.906 1.022 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.081 -1.209 0.607 1.00 0.00 H new ATOM 257 N LYS A 17 -6.212 -2.744 3.291 1.00 0.00 N ATOM 258 CA LYS A 17 -6.581 -2.588 4.695 1.00 0.00 C ATOM 259 C LYS A 17 -5.457 -1.955 5.517 1.00 0.00 C ATOM 260 O LYS A 17 -5.716 -1.252 6.497 1.00 0.00 O ATOM 261 CB LYS A 17 -6.979 -3.937 5.293 1.00 0.00 C ATOM 262 CG LYS A 17 -6.053 -5.077 4.905 1.00 0.00 C ATOM 263 CD LYS A 17 -6.224 -6.269 5.827 1.00 0.00 C ATOM 264 CE LYS A 17 -7.585 -6.922 5.662 1.00 0.00 C ATOM 265 NZ LYS A 17 -7.777 -8.053 6.604 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.218 -3.710 2.965 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.435 -1.912 4.734 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.998 -3.851 6.379 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.993 -4.180 4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.256 -5.378 3.877 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.019 -4.735 4.939 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.443 -7.001 5.622 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.098 -5.949 6.861 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.366 -6.179 5.824 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.693 -7.280 4.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.718 -8.470 6.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.048 -8.775 6.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.699 -7.707 7.582 1.00 0.00 H new ATOM 279 N TYR A 18 -4.218 -2.194 5.118 1.00 0.00 N ATOM 280 CA TYR A 18 -3.075 -1.622 5.814 1.00 0.00 C ATOM 281 C TYR A 18 -2.461 -0.507 4.974 1.00 0.00 C ATOM 282 O TYR A 18 -2.552 -0.518 3.743 1.00 0.00 O ATOM 283 CB TYR A 18 -2.032 -2.705 6.128 1.00 0.00 C ATOM 284 CG TYR A 18 -2.375 -3.591 7.309 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.562 -4.304 7.352 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.493 -3.723 8.377 1.00 0.00 C ATOM 287 CE1 TYR A 18 -3.869 -5.122 8.420 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.792 -4.538 9.452 1.00 0.00 C ATOM 289 CZ TYR A 18 -2.981 -5.235 9.468 1.00 0.00 C ATOM 290 OH TYR A 18 -3.282 -6.051 10.535 1.00 0.00 O ATOM 0 H TYR A 18 -3.978 -2.779 4.318 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.415 -1.201 6.760 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.903 -3.332 5.246 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.073 -2.223 6.319 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.261 -4.218 6.533 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.560 -3.180 8.366 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.799 -5.670 8.435 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.098 -4.628 10.275 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.551 -6.019 11.187 1.00 0.00 H new ATOM 300 N LYS A 19 -1.839 0.457 5.636 1.00 0.00 N ATOM 301 CA LYS A 19 -1.275 1.609 4.948 1.00 0.00 C ATOM 302 C LYS A 19 0.124 1.896 5.475 1.00 0.00 C ATOM 303 O LYS A 19 0.398 1.691 6.654 1.00 0.00 O ATOM 304 CB LYS A 19 -2.192 2.821 5.145 1.00 0.00 C ATOM 305 CG LYS A 19 -1.914 3.998 4.214 1.00 0.00 C ATOM 306 CD LYS A 19 -0.867 4.945 4.773 1.00 0.00 C ATOM 307 CE LYS A 19 -0.906 6.282 4.057 1.00 0.00 C ATOM 308 NZ LYS A 19 -0.133 7.331 4.774 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.712 0.465 6.648 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.200 1.397 3.881 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.225 2.503 5.005 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.101 3.163 6.176 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.580 3.622 3.247 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.840 4.546 4.040 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.038 5.094 5.839 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.123 4.501 4.668 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.506 6.164 3.050 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.942 6.605 3.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.245 8.241 4.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.486 7.417 5.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.873 7.069 4.792 1.00 0.00 H new ATOM 322 N CYS A 20 1.004 2.360 4.600 1.00 0.00 N ATOM 323 CA CYS A 20 2.375 2.650 4.982 1.00 0.00 C ATOM 324 C CYS A 20 2.529 4.135 5.283 1.00 0.00 C ATOM 325 O CYS A 20 2.515 4.958 4.370 1.00 0.00 O ATOM 326 CB CYS A 20 3.336 2.239 3.868 1.00 0.00 C ATOM 327 SG CYS A 20 5.067 2.260 4.361 1.00 0.00 S ATOM 0 H CYS A 20 0.791 2.543 3.619 1.00 0.00 H new ATOM 0 HA CYS A 20 2.616 2.079 5.878 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.076 1.236 3.528 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.201 2.909 3.019 1.00 0.00 H new ATOM 0 HG CYS A 20 5.312 1.240 5.129 1.00 0.00 H new ATOM 332 N PRO A 21 2.674 4.493 6.567 1.00 0.00 N ATOM 333 CA PRO A 21 2.784 5.895 7.003 1.00 0.00 C ATOM 334 C PRO A 21 4.091 6.565 6.575 1.00 0.00 C ATOM 335 O PRO A 21 4.329 7.733 6.879 1.00 0.00 O ATOM 336 CB PRO A 21 2.714 5.795 8.529 1.00 0.00 C ATOM 337 CG PRO A 21 3.201 4.423 8.839 1.00 0.00 C ATOM 338 CD PRO A 21 2.721 3.559 7.708 1.00 0.00 C ATOM 0 HA PRO A 21 2.004 6.511 6.556 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.336 6.553 9.005 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.696 5.945 8.890 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.288 4.401 8.915 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.807 4.074 9.794 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.400 2.728 7.520 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.741 3.129 7.917 1.00 0.00 H new ATOM 346 N LYS A 22 4.938 5.826 5.876 1.00 0.00 N ATOM 347 CA LYS A 22 6.197 6.372 5.392 1.00 0.00 C ATOM 348 C LYS A 22 6.053 6.891 3.967 1.00 0.00 C ATOM 349 O LYS A 22 6.183 8.087 3.712 1.00 0.00 O ATOM 350 CB LYS A 22 7.290 5.306 5.436 1.00 0.00 C ATOM 351 CG LYS A 22 7.541 4.732 6.819 1.00 0.00 C ATOM 352 CD LYS A 22 8.060 5.786 7.788 1.00 0.00 C ATOM 353 CE LYS A 22 9.337 6.439 7.279 1.00 0.00 C ATOM 354 NZ LYS A 22 9.901 7.402 8.260 1.00 0.00 N1+ ATOM 0 H LYS A 22 4.778 4.849 5.631 1.00 0.00 H new ATOM 0 HA LYS A 22 6.474 7.202 6.042 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.018 4.494 4.761 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.218 5.736 5.059 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.616 4.306 7.208 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.262 3.918 6.748 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.296 6.549 7.939 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.248 5.327 8.759 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.076 5.668 7.062 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.131 6.956 6.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.770 7.823 7.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.206 8.153 8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.123 6.905 9.146 1.00 0.00 H new ATOM 368 N CYS A 23 5.764 5.985 3.043 1.00 0.00 N ATOM 369 CA CYS A 23 5.714 6.335 1.630 1.00 0.00 C ATOM 370 C CYS A 23 4.294 6.709 1.223 1.00 0.00 C ATOM 371 O CYS A 23 4.081 7.477 0.283 1.00 0.00 O ATOM 372 CB CYS A 23 6.243 5.177 0.776 1.00 0.00 C ATOM 373 SG CYS A 23 5.314 3.636 0.955 1.00 0.00 S ATOM 0 H CYS A 23 5.561 5.006 3.245 1.00 0.00 H new ATOM 0 HA CYS A 23 6.353 7.202 1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.228 5.477 -0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.284 4.993 1.040 1.00 0.00 H new ATOM 0 HG CYS A 23 5.313 3.272 2.203 1.00 0.00 H new ATOM 378 N GLY A 24 3.323 6.163 1.945 1.00 0.00 N ATOM 379 CA GLY A 24 1.938 6.496 1.700 1.00 0.00 C ATOM 380 C GLY A 24 1.259 5.458 0.843 1.00 0.00 C ATOM 381 O GLY A 24 0.234 5.725 0.218 1.00 0.00 O ATOM 0 H GLY A 24 3.474 5.493 2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.411 6.585 2.650 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.878 7.468 1.210 1.00 0.00 H new ATOM 385 N VAL A 25 1.828 4.267 0.823 1.00 0.00 N ATOM 386 CA VAL A 25 1.316 3.202 -0.015 1.00 0.00 C ATOM 387 C VAL A 25 0.260 2.394 0.730 1.00 0.00 C ATOM 388 O VAL A 25 0.233 2.362 1.964 1.00 0.00 O ATOM 389 CB VAL A 25 2.448 2.266 -0.499 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.860 1.276 0.581 1.00 0.00 C ATOM 391 CG2 VAL A 25 2.047 1.544 -1.776 1.00 0.00 C ATOM 0 H VAL A 25 2.645 4.014 1.378 1.00 0.00 H new ATOM 0 HA VAL A 25 0.861 3.666 -0.890 1.00 0.00 H new ATOM 0 HB VAL A 25 3.316 2.888 -0.718 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.657 0.636 0.203 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.215 1.820 1.456 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.003 0.662 0.858 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.860 0.892 -2.096 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.154 0.947 -1.591 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.839 2.275 -2.557 1.00 0.00 H new ATOM 401 N ARG A 26 -0.603 1.758 -0.031 1.00 0.00 N ATOM 402 CA ARG A 26 -1.650 0.913 0.513 1.00 0.00 C ATOM 403 C ARG A 26 -1.388 -0.534 0.140 1.00 0.00 C ATOM 404 O ARG A 26 -1.153 -0.846 -1.027 1.00 0.00 O ATOM 405 CB ARG A 26 -3.016 1.333 -0.030 1.00 0.00 C ATOM 406 CG ARG A 26 -3.595 2.564 0.635 1.00 0.00 C ATOM 407 CD ARG A 26 -4.061 2.252 2.045 1.00 0.00 C ATOM 408 NE ARG A 26 -4.713 3.396 2.674 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.643 3.295 3.623 1.00 0.00 C ATOM 410 NH1 ARG A 26 -6.058 2.098 4.028 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.163 4.390 4.163 1.00 0.00 N ATOM 0 H ARG A 26 -0.601 1.811 -1.050 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.651 1.021 1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.928 1.519 -1.100 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.714 0.505 0.093 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.844 3.354 0.663 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.432 2.940 0.046 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.753 1.410 2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.207 1.945 2.649 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.440 4.330 2.369 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.664 1.254 3.612 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.770 2.024 4.755 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.851 5.310 3.852 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.875 4.312 4.889 1.00 0.00 H new ATOM 425 N TYR A 27 -1.428 -1.413 1.119 1.00 0.00 N ATOM 426 CA TYR A 27 -1.234 -2.827 0.861 1.00 0.00 C ATOM 427 C TYR A 27 -2.317 -3.666 1.515 1.00 0.00 C ATOM 428 O TYR A 27 -2.864 -3.318 2.561 1.00 0.00 O ATOM 429 CB TYR A 27 0.154 -3.314 1.306 1.00 0.00 C ATOM 430 CG TYR A 27 0.815 -2.489 2.385 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.173 -2.231 3.583 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.095 -1.980 2.208 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.784 -1.490 4.572 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.710 -1.237 3.194 1.00 0.00 C ATOM 435 CZ TYR A 27 2.044 -0.997 4.376 1.00 0.00 C ATOM 436 OH TYR A 27 2.648 -0.278 5.380 1.00 0.00 O ATOM 0 H TYR A 27 -1.592 -1.176 2.097 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.301 -2.954 -0.220 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.063 -4.340 1.661 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.809 -3.335 0.435 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.823 -2.616 3.746 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.618 -2.169 1.282 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.268 -1.299 5.501 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.705 -0.847 3.041 1.00 0.00 H new ATOM 0 HH TYR A 27 3.152 -0.886 5.960 1.00 0.00 H new ATOM 446 N CYS A 28 -2.613 -4.776 0.859 1.00 0.00 N ATOM 447 CA CYS A 28 -3.678 -5.676 1.262 1.00 0.00 C ATOM 448 C CYS A 28 -3.317 -6.445 2.527 1.00 0.00 C ATOM 449 O CYS A 28 -4.198 -6.970 3.208 1.00 0.00 O ATOM 450 CB CYS A 28 -3.968 -6.654 0.126 1.00 0.00 C ATOM 451 SG CYS A 28 -2.542 -7.660 -0.357 1.00 0.00 S ATOM 0 H CYS A 28 -2.114 -5.080 0.023 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.564 -5.080 1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.781 -7.315 0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.316 -6.094 -0.742 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.365 -7.573 -1.642 1.00 0.00 H new ATOM 456 N SER A 29 -2.020 -6.516 2.828 1.00 0.00 N ATOM 457 CA SER A 29 -1.539 -7.246 3.994 1.00 0.00 C ATOM 458 C SER A 29 -0.017 -7.218 4.042 1.00 0.00 C ATOM 459 O SER A 29 0.620 -6.480 3.284 1.00 0.00 O ATOM 460 CB SER A 29 -2.024 -8.705 3.958 1.00 0.00 C ATOM 461 OG SER A 29 -1.866 -9.337 5.216 1.00 0.00 O ATOM 0 H SER A 29 -1.284 -6.074 2.277 1.00 0.00 H new ATOM 0 HA SER A 29 -1.938 -6.762 4.886 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.073 -8.733 3.665 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.467 -9.256 3.201 1.00 0.00 H new ATOM 0 HG SER A 29 -2.185 -10.262 5.160 1.00 0.00 H new ATOM 467 N LEU A 30 0.561 -8.045 4.907 1.00 0.00 N ATOM 468 CA LEU A 30 2.009 -8.142 5.036 1.00 0.00 C ATOM 469 C LEU A 30 2.645 -8.668 3.760 1.00 0.00 C ATOM 470 O LEU A 30 3.820 -8.412 3.495 1.00 0.00 O ATOM 471 CB LEU A 30 2.392 -9.051 6.201 1.00 0.00 C ATOM 472 CG LEU A 30 2.218 -8.444 7.593 1.00 0.00 C ATOM 473 CD1 LEU A 30 2.583 -9.462 8.660 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.071 -7.191 7.744 1.00 0.00 C ATOM 0 H LEU A 30 0.043 -8.662 5.533 1.00 0.00 H new ATOM 0 HA LEU A 30 2.382 -7.136 5.226 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.793 -9.960 6.142 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.434 -9.348 6.081 1.00 0.00 H new ATOM 0 HG LEU A 30 1.172 -8.164 7.718 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.455 -9.017 9.647 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.935 -10.334 8.568 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.622 -9.767 8.532 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.932 -6.775 8.742 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.121 -7.446 7.600 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.771 -6.454 6.999 1.00 0.00 H new ATOM 486 N LYS A 31 1.859 -9.382 2.960 1.00 0.00 N ATOM 487 CA LYS A 31 2.367 -9.992 1.736 1.00 0.00 C ATOM 488 C LYS A 31 2.914 -8.931 0.782 1.00 0.00 C ATOM 489 O LYS A 31 3.862 -9.177 0.034 1.00 0.00 O ATOM 490 CB LYS A 31 1.270 -10.807 1.047 1.00 0.00 C ATOM 491 CG LYS A 31 0.686 -11.906 1.923 1.00 0.00 C ATOM 492 CD LYS A 31 1.760 -12.870 2.404 1.00 0.00 C ATOM 493 CE LYS A 31 1.164 -14.008 3.216 1.00 0.00 C ATOM 494 NZ LYS A 31 2.214 -14.892 3.787 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.869 -9.552 3.137 1.00 0.00 H new ATOM 0 HA LYS A 31 3.183 -10.661 2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.469 -10.135 0.739 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.677 -11.254 0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.186 -11.460 2.782 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.071 -12.454 1.363 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.297 -13.276 1.546 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.488 -12.332 3.010 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.556 -13.599 4.023 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.499 -14.596 2.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.766 -15.655 4.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.778 -15.303 3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.833 -14.337 4.411 1.00 0.00 H new ATOM 508 N CYS A 32 2.316 -7.750 0.827 1.00 0.00 N ATOM 509 CA CYS A 32 2.777 -6.634 0.022 1.00 0.00 C ATOM 510 C CYS A 32 3.499 -5.605 0.888 1.00 0.00 C ATOM 511 O CYS A 32 4.292 -4.809 0.391 1.00 0.00 O ATOM 512 CB CYS A 32 1.601 -6.000 -0.715 1.00 0.00 C ATOM 513 SG CYS A 32 0.851 -7.092 -1.941 1.00 0.00 S ATOM 0 H CYS A 32 1.509 -7.542 1.415 1.00 0.00 H new ATOM 0 HA CYS A 32 3.488 -7.004 -0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.843 -5.706 0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.940 -5.089 -1.209 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.352 -7.408 -1.562 1.00 0.00 H new ATOM 518 N TYR A 33 3.220 -5.631 2.189 1.00 0.00 N ATOM 519 CA TYR A 33 3.896 -4.752 3.139 1.00 0.00 C ATOM 520 C TYR A 33 5.397 -5.015 3.096 1.00 0.00 C ATOM 521 O TYR A 33 6.201 -4.120 2.837 1.00 0.00 O ATOM 522 CB TYR A 33 3.364 -5.002 4.562 1.00 0.00 C ATOM 523 CG TYR A 33 3.692 -3.912 5.565 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.649 -2.951 5.290 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.022 -3.835 6.781 1.00 0.00 C ATOM 526 CE1 TYR A 33 4.941 -1.945 6.194 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.307 -2.836 7.693 1.00 0.00 C ATOM 528 CZ TYR A 33 4.269 -1.895 7.396 1.00 0.00 C ATOM 529 OH TYR A 33 4.553 -0.895 8.301 1.00 0.00 O ATOM 0 H TYR A 33 2.529 -6.252 2.610 1.00 0.00 H new ATOM 0 HA TYR A 33 3.701 -3.715 2.867 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.281 -5.119 4.515 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.771 -5.946 4.926 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.179 -2.987 4.350 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.266 -4.569 7.017 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.691 -1.204 5.959 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.778 -2.793 8.634 1.00 0.00 H new ATOM 0 HH TYR A 33 3.990 -1.004 9.096 1.00 0.00 H new ATOM 539 N LYS A 34 5.750 -6.263 3.331 1.00 0.00 N ATOM 540 CA LYS A 34 7.136 -6.678 3.399 1.00 0.00 C ATOM 541 C LYS A 34 7.640 -7.136 2.034 1.00 0.00 C ATOM 542 O LYS A 34 8.377 -8.120 1.926 1.00 0.00 O ATOM 543 CB LYS A 34 7.257 -7.803 4.417 1.00 0.00 C ATOM 544 CG LYS A 34 6.447 -7.537 5.673 1.00 0.00 C ATOM 545 CD LYS A 34 6.622 -8.638 6.711 1.00 0.00 C ATOM 546 CE LYS A 34 8.068 -8.768 7.172 1.00 0.00 C ATOM 547 NZ LYS A 34 8.575 -7.518 7.794 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.082 -7.019 3.480 1.00 0.00 H new ATOM 0 HA LYS A 34 7.751 -5.832 3.706 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.924 -8.737 3.964 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.305 -7.935 4.685 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.749 -6.582 6.103 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.392 -7.450 5.412 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.985 -8.429 7.571 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.289 -9.587 6.291 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.147 -9.586 7.888 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.697 -9.029 6.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.495 -7.702 8.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.685 -6.787 7.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.900 -7.189 8.513 1.00 0.00 H new ATOM 561 N ASP A 35 7.232 -6.424 0.995 1.00 0.00 N ATOM 562 CA ASP A 35 7.687 -6.706 -0.353 1.00 0.00 C ATOM 563 C ASP A 35 8.733 -5.686 -0.756 1.00 0.00 C ATOM 564 O ASP A 35 8.619 -4.508 -0.427 1.00 0.00 O ATOM 565 CB ASP A 35 6.521 -6.677 -1.344 1.00 0.00 C ATOM 566 CG ASP A 35 6.975 -6.908 -2.772 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.210 -8.079 -3.143 1.00 0.00 O ATOM 568 OD2 ASP A 35 7.107 -5.925 -3.529 1.00 0.00 O1- ATOM 0 H ASP A 35 6.582 -5.641 1.063 1.00 0.00 H new ATOM 0 HA ASP A 35 8.122 -7.705 -0.371 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.793 -7.440 -1.068 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.014 -5.714 -1.277 1.00 0.00 H new ATOM 573 N ALA A 36 9.756 -6.141 -1.450 1.00 0.00 N ATOM 574 CA ALA A 36 10.836 -5.265 -1.871 1.00 0.00 C ATOM 575 C ALA A 36 10.931 -5.197 -3.391 1.00 0.00 C ATOM 576 O ALA A 36 11.967 -4.826 -3.940 1.00 0.00 O ATOM 577 CB ALA A 36 12.156 -5.734 -1.275 1.00 0.00 C ATOM 0 H ALA A 36 9.865 -7.114 -1.736 1.00 0.00 H new ATOM 0 HA ALA A 36 10.620 -4.261 -1.505 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.957 -5.070 -1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.089 -5.720 -0.187 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.368 -6.749 -1.613 1.00 0.00 H new ATOM 583 N ALA A 37 9.853 -5.564 -4.066 1.00 0.00 N ATOM 584 CA ALA A 37 9.815 -5.518 -5.522 1.00 0.00 C ATOM 585 C ALA A 37 9.009 -4.314 -5.984 1.00 0.00 C ATOM 586 O ALA A 37 9.413 -3.585 -6.891 1.00 0.00 O ATOM 587 CB ALA A 37 9.219 -6.800 -6.080 1.00 0.00 C ATOM 0 H ALA A 37 8.993 -5.897 -3.631 1.00 0.00 H new ATOM 0 HA ALA A 37 10.835 -5.423 -5.895 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.198 -6.748 -7.169 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.827 -7.649 -5.769 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.204 -6.923 -5.703 1.00 0.00 H new