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 8 CYS SG : rot -8:sc= -2.71! USER MOD Set 1.2: A 11 CYS SG : rot -60:sc= 1.48 USER MOD Set 1.3: A 28 CYS SG : rot -127:sc= 0.677 USER MOD Set 1.4: A 29 SER OG : rot -64:sc= 0.0582 USER MOD Set 1.5: A 32 CYS SG : rot 116:sc= 0.342 USER MOD Set 2.1: A 20 CYS SG : rot 173:sc= 0.462 USER MOD Set 2.2: A 23 CYS SG : rot -52:sc= -0.528 USER MOD Single : A 7 LYS NZ :NH3+ 157:sc= -0.142 (180deg=-0.534) 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+ 128:sc= -0.0974 (180deg=-0.527) USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= -0.0212 (180deg=-0.249) USER MOD Single : A 27 TYR OH : rot 101:sc= 0.982 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+ 171:sc= -0.0393 (180deg=-0.196) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.066 1.465 -0.309 1.00 0.00 N ATOM 108 CA VAL A 6 -9.034 1.583 -1.302 1.00 0.00 C ATOM 109 C VAL A 6 -8.479 0.202 -1.618 1.00 0.00 C ATOM 110 O VAL A 6 -8.582 -0.706 -0.797 1.00 0.00 O ATOM 111 CB VAL A 6 -7.924 2.515 -0.774 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.155 1.868 0.368 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.995 2.936 -1.889 1.00 0.00 C ATOM 0 HA VAL A 6 -9.440 2.011 -2.218 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.403 3.412 -0.381 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.380 2.550 0.717 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.839 1.645 1.187 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.694 0.944 0.019 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.222 3.592 -1.490 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.530 2.053 -2.328 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.562 3.466 -2.654 1.00 0.00 H new ATOM 123 N LYS A 7 -7.929 0.028 -2.809 1.00 0.00 N ATOM 124 CA LYS A 7 -7.342 -1.247 -3.190 1.00 0.00 C ATOM 125 C LYS A 7 -5.843 -1.233 -2.925 1.00 0.00 C ATOM 126 O LYS A 7 -5.233 -0.168 -2.817 1.00 0.00 O ATOM 127 CB LYS A 7 -7.598 -1.545 -4.668 1.00 0.00 C ATOM 128 CG LYS A 7 -9.053 -1.503 -5.066 1.00 0.00 C ATOM 129 CD LYS A 7 -9.809 -2.662 -4.457 1.00 0.00 C ATOM 130 CE LYS A 7 -11.149 -2.844 -5.127 1.00 0.00 C ATOM 131 NZ LYS A 7 -11.008 -3.248 -6.552 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.877 0.751 -3.527 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.810 -2.028 -2.590 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.047 -0.825 -5.273 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.197 -2.531 -4.903 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.497 -0.562 -4.741 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.139 -1.537 -6.152 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.222 -3.575 -4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.952 -2.488 -3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.723 -3.600 -4.591 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.714 -1.913 -5.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.876 -3.729 -6.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.851 -2.404 -7.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.199 -3.894 -6.651 1.00 0.00 H new ATOM 145 N CYS A 8 -5.261 -2.420 -2.815 1.00 0.00 N ATOM 146 CA CYS A 8 -3.831 -2.565 -2.594 1.00 0.00 C ATOM 147 C CYS A 8 -3.054 -1.990 -3.771 1.00 0.00 C ATOM 148 O CYS A 8 -3.172 -2.477 -4.890 1.00 0.00 O ATOM 149 CB CYS A 8 -3.496 -4.042 -2.425 1.00 0.00 C ATOM 150 SG CYS A 8 -1.793 -4.391 -1.920 1.00 0.00 S ATOM 0 H CYS A 8 -5.765 -3.305 -2.876 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.550 -2.020 -1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.173 -4.470 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.691 -4.553 -3.368 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.097 -3.294 -1.954 1.00 0.00 H new ATOM 155 N GLY A 9 -2.242 -0.979 -3.512 1.00 0.00 N ATOM 156 CA GLY A 9 -1.510 -0.330 -4.579 1.00 0.00 C ATOM 157 C GLY A 9 -0.267 -1.095 -4.984 1.00 0.00 C ATOM 158 O GLY A 9 0.491 -0.651 -5.846 1.00 0.00 O ATOM 0 H GLY A 9 -2.076 -0.595 -2.582 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.162 -0.218 -5.446 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.227 0.674 -4.262 1.00 0.00 H new ATOM 162 N ILE A 10 -0.054 -2.249 -4.370 1.00 0.00 N ATOM 163 CA ILE A 10 1.129 -3.043 -4.648 1.00 0.00 C ATOM 164 C ILE A 10 0.798 -4.215 -5.564 1.00 0.00 C ATOM 165 O ILE A 10 1.542 -4.510 -6.497 1.00 0.00 O ATOM 166 CB ILE A 10 1.772 -3.555 -3.344 1.00 0.00 C ATOM 167 CG1 ILE A 10 2.042 -2.370 -2.414 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.061 -4.315 -3.639 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.863 -2.715 -1.200 1.00 0.00 C ATOM 0 H ILE A 10 -0.684 -2.654 -3.678 1.00 0.00 H new ATOM 0 HA ILE A 10 1.845 -2.397 -5.156 1.00 0.00 H new ATOM 0 HB ILE A 10 1.086 -4.246 -2.854 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.555 -1.590 -2.977 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.089 -1.953 -2.088 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.498 -4.667 -2.704 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.842 -5.168 -4.281 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.766 -3.654 -4.142 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.009 -1.821 -0.594 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.343 -3.471 -0.612 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.832 -3.103 -1.514 1.00 0.00 H new ATOM 181 N CYS A 11 -0.331 -4.867 -5.317 1.00 0.00 N ATOM 182 CA CYS A 11 -0.714 -6.021 -6.124 1.00 0.00 C ATOM 183 C CYS A 11 -2.024 -5.766 -6.868 1.00 0.00 C ATOM 184 O CYS A 11 -2.356 -6.470 -7.822 1.00 0.00 O ATOM 185 CB CYS A 11 -0.825 -7.276 -5.252 1.00 0.00 C ATOM 186 SG CYS A 11 -2.227 -7.290 -4.109 1.00 0.00 S ATOM 0 H CYS A 11 -0.989 -4.623 -4.577 1.00 0.00 H new ATOM 0 HA CYS A 11 0.067 -6.183 -6.867 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.897 -8.147 -5.903 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.095 -7.383 -4.677 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.134 -6.280 -3.296 1.00 0.00 H new ATOM 191 N ARG A 12 -2.752 -4.740 -6.419 1.00 0.00 N ATOM 192 CA ARG A 12 -4.030 -4.344 -7.016 1.00 0.00 C ATOM 193 C ARG A 12 -5.070 -5.454 -6.899 1.00 0.00 C ATOM 194 O ARG A 12 -6.047 -5.477 -7.646 1.00 0.00 O ATOM 195 CB ARG A 12 -3.851 -3.955 -8.488 1.00 0.00 C ATOM 196 CG ARG A 12 -2.855 -2.828 -8.720 1.00 0.00 C ATOM 197 CD ARG A 12 -3.328 -1.513 -8.120 1.00 0.00 C ATOM 198 NE ARG A 12 -2.364 -0.441 -8.353 1.00 0.00 N ATOM 199 CZ ARG A 12 -2.495 0.802 -7.896 1.00 0.00 C ATOM 200 NH1 ARG A 12 -3.571 1.158 -7.209 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -1.548 1.698 -8.137 1.00 0.00 N ATOM 0 H ARG A 12 -2.471 -4.159 -5.629 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.388 -3.477 -6.461 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.526 -4.833 -9.047 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.818 -3.659 -8.894 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.893 -3.099 -8.284 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.695 -2.701 -9.791 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.290 -1.239 -8.553 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.485 -1.636 -7.048 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.534 -0.660 -8.904 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.308 0.477 -7.026 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.662 2.113 -6.863 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.721 1.434 -8.672 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.647 2.651 -7.787 1.00 0.00 H new ATOM 215 N GLY A 13 -4.874 -6.360 -5.948 1.00 0.00 N ATOM 216 CA GLY A 13 -5.763 -7.494 -5.818 1.00 0.00 C ATOM 217 C GLY A 13 -7.024 -7.153 -5.059 1.00 0.00 C ATOM 218 O GLY A 13 -8.096 -7.009 -5.649 1.00 0.00 O ATOM 0 H GLY A 13 -4.116 -6.328 -5.267 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.027 -7.861 -6.810 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.242 -8.304 -5.307 1.00 0.00 H new ATOM 222 N VAL A 14 -6.900 -7.018 -3.749 1.00 0.00 N ATOM 223 CA VAL A 14 -8.044 -6.712 -2.907 1.00 0.00 C ATOM 224 C VAL A 14 -7.879 -5.346 -2.257 1.00 0.00 C ATOM 225 O VAL A 14 -6.986 -4.578 -2.632 1.00 0.00 O ATOM 226 CB VAL A 14 -8.249 -7.788 -1.813 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.367 -9.169 -2.433 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.117 -7.760 -0.799 1.00 0.00 C ATOM 0 H VAL A 14 -6.018 -7.116 -3.246 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.926 -6.703 -3.547 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.179 -7.560 -1.292 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.511 -9.910 -1.646 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.219 -9.191 -3.112 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.456 -9.399 -2.986 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.287 -8.526 -0.042 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.171 -7.953 -1.305 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.080 -6.781 -0.322 1.00 0.00 H new ATOM 238 N ASP A 15 -8.745 -5.046 -1.300 1.00 0.00 N ATOM 239 CA ASP A 15 -8.674 -3.810 -0.541 1.00 0.00 C ATOM 240 C ASP A 15 -7.327 -3.660 0.162 1.00 0.00 C ATOM 241 O ASP A 15 -6.734 -4.633 0.631 1.00 0.00 O ATOM 242 CB ASP A 15 -9.812 -3.757 0.486 1.00 0.00 C ATOM 243 CG ASP A 15 -9.900 -5.009 1.343 1.00 0.00 C ATOM 244 OD1 ASP A 15 -10.440 -6.033 0.858 1.00 0.00 O ATOM 245 OD2 ASP A 15 -9.455 -4.976 2.508 1.00 0.00 O1- ATOM 0 H ASP A 15 -9.517 -5.655 -1.029 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.779 -2.982 -1.241 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.670 -2.891 1.132 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.758 -3.614 -0.036 1.00 0.00 H new ATOM 250 N GLY A 16 -6.845 -2.430 0.204 1.00 0.00 N ATOM 251 CA GLY A 16 -5.614 -2.124 0.895 1.00 0.00 C ATOM 252 C GLY A 16 -5.897 -1.615 2.287 1.00 0.00 C ATOM 253 O GLY A 16 -5.730 -0.427 2.573 1.00 0.00 O ATOM 0 H GLY A 16 -7.293 -1.626 -0.236 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.990 -3.016 0.948 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.053 -1.375 0.335 1.00 0.00 H new ATOM 257 N LYS A 17 -6.347 -2.517 3.144 1.00 0.00 N ATOM 258 CA LYS A 17 -6.771 -2.155 4.493 1.00 0.00 C ATOM 259 C LYS A 17 -5.620 -1.591 5.325 1.00 0.00 C ATOM 260 O LYS A 17 -5.829 -0.734 6.185 1.00 0.00 O ATOM 261 CB LYS A 17 -7.388 -3.362 5.197 1.00 0.00 C ATOM 262 CG LYS A 17 -6.596 -4.645 5.021 1.00 0.00 C ATOM 263 CD LYS A 17 -6.925 -5.642 6.112 1.00 0.00 C ATOM 264 CE LYS A 17 -6.238 -6.975 5.882 1.00 0.00 C ATOM 265 NZ LYS A 17 -6.657 -7.988 6.883 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.430 -3.511 2.931 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.521 -1.370 4.398 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.477 -3.144 6.261 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.398 -3.515 4.818 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.816 -5.081 4.047 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.529 -4.423 5.037 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.621 -5.238 7.078 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.004 -5.792 6.155 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.470 -7.336 4.880 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.157 -6.841 5.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.167 -8.886 6.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.413 -7.655 7.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.685 -8.134 6.820 1.00 0.00 H new ATOM 279 N TYR A 18 -4.410 -2.058 5.061 1.00 0.00 N ATOM 280 CA TYR A 18 -3.238 -1.590 5.784 1.00 0.00 C ATOM 281 C TYR A 18 -2.551 -0.473 5.000 1.00 0.00 C ATOM 282 O TYR A 18 -2.604 -0.445 3.768 1.00 0.00 O ATOM 283 CB TYR A 18 -2.265 -2.747 6.032 1.00 0.00 C ATOM 284 CG TYR A 18 -2.577 -3.582 7.253 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.732 -4.342 7.327 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.698 -3.622 8.328 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.009 -5.116 8.436 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.967 -4.393 9.442 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.123 -5.139 9.491 1.00 0.00 C ATOM 290 OH TYR A 18 -3.394 -5.914 10.596 1.00 0.00 O ATOM 0 H TYR A 18 -4.214 -2.762 4.350 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.556 -1.196 6.750 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.262 -3.396 5.156 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.258 -2.342 6.133 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.429 -4.329 6.502 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.789 -3.040 8.292 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.916 -5.701 8.477 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.274 -4.411 10.270 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.669 -5.819 11.248 1.00 0.00 H new ATOM 300 N LYS A 19 -1.909 0.444 5.708 1.00 0.00 N ATOM 301 CA LYS A 19 -1.277 1.589 5.067 1.00 0.00 C ATOM 302 C LYS A 19 0.140 1.780 5.603 1.00 0.00 C ATOM 303 O LYS A 19 0.420 1.463 6.762 1.00 0.00 O ATOM 304 CB LYS A 19 -2.132 2.845 5.305 1.00 0.00 C ATOM 305 CG LYS A 19 -1.824 4.031 4.404 1.00 0.00 C ATOM 306 CD LYS A 19 -0.669 4.866 4.917 1.00 0.00 C ATOM 307 CE LYS A 19 -0.579 6.185 4.179 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.766 7.046 4.421 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.812 0.419 6.723 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.207 1.412 3.994 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.181 2.578 5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.006 3.157 6.342 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.591 3.671 3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.711 4.658 4.319 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.796 5.051 5.984 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.264 4.315 4.797 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.321 6.714 4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.482 5.995 3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.454 7.989 4.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.317 7.133 3.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.359 6.619 5.161 1.00 0.00 H new ATOM 322 N CYS A 20 1.026 2.278 4.745 1.00 0.00 N ATOM 323 CA CYS A 20 2.412 2.525 5.120 1.00 0.00 C ATOM 324 C CYS A 20 2.616 3.999 5.437 1.00 0.00 C ATOM 325 O CYS A 20 2.623 4.833 4.533 1.00 0.00 O ATOM 326 CB CYS A 20 3.353 2.117 3.991 1.00 0.00 C ATOM 327 SG CYS A 20 5.106 2.177 4.433 1.00 0.00 S ATOM 0 H CYS A 20 0.805 2.519 3.779 1.00 0.00 H new ATOM 0 HA CYS A 20 2.637 1.929 6.005 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.104 1.105 3.673 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.182 2.771 3.136 1.00 0.00 H new ATOM 0 HG CYS A 20 5.815 1.673 3.467 1.00 0.00 H new ATOM 332 N PRO A 21 2.798 4.336 6.720 1.00 0.00 N ATOM 333 CA PRO A 21 2.982 5.726 7.162 1.00 0.00 C ATOM 334 C PRO A 21 4.322 6.327 6.722 1.00 0.00 C ATOM 335 O PRO A 21 4.640 7.469 7.054 1.00 0.00 O ATOM 336 CB PRO A 21 2.927 5.618 8.689 1.00 0.00 C ATOM 337 CG PRO A 21 3.350 4.221 8.982 1.00 0.00 C ATOM 338 CD PRO A 21 2.819 3.390 7.851 1.00 0.00 C ATOM 0 HA PRO A 21 2.229 6.385 6.730 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.592 6.341 9.162 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.923 5.815 9.064 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.435 4.146 9.047 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.950 3.883 9.938 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.459 2.532 7.647 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.824 3.001 8.069 1.00 0.00 H new ATOM 346 N LYS A 22 5.105 5.559 5.978 1.00 0.00 N ATOM 347 CA LYS A 22 6.411 6.019 5.520 1.00 0.00 C ATOM 348 C LYS A 22 6.335 6.556 4.093 1.00 0.00 C ATOM 349 O LYS A 22 6.659 7.717 3.840 1.00 0.00 O ATOM 350 CB LYS A 22 7.425 4.880 5.601 1.00 0.00 C ATOM 351 CG LYS A 22 7.525 4.255 6.983 1.00 0.00 C ATOM 352 CD LYS A 22 8.120 5.221 8.000 1.00 0.00 C ATOM 353 CE LYS A 22 9.616 5.409 7.788 1.00 0.00 C ATOM 354 NZ LYS A 22 10.377 4.176 8.114 1.00 0.00 N1+ ATOM 0 H LYS A 22 4.860 4.615 5.678 1.00 0.00 H new ATOM 0 HA LYS A 22 6.733 6.832 6.171 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.152 4.109 4.881 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.406 5.256 5.309 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.534 3.944 7.314 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.140 3.357 6.932 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.617 6.185 7.924 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.939 4.846 9.007 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.804 5.689 6.752 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.971 6.231 8.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.385 4.409 8.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.018 3.771 9.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.262 3.484 7.346 1.00 0.00 H new ATOM 368 N CYS A 23 5.900 5.716 3.162 1.00 0.00 N ATOM 369 CA CYS A 23 5.812 6.126 1.761 1.00 0.00 C ATOM 370 C CYS A 23 4.407 6.606 1.434 1.00 0.00 C ATOM 371 O CYS A 23 4.214 7.482 0.593 1.00 0.00 O ATOM 372 CB CYS A 23 6.214 4.985 0.819 1.00 0.00 C ATOM 373 SG CYS A 23 5.250 3.469 1.018 1.00 0.00 S ATOM 0 H CYS A 23 5.605 4.757 3.345 1.00 0.00 H new ATOM 0 HA CYS A 23 6.511 6.949 1.612 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.116 5.330 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.267 4.754 0.979 1.00 0.00 H new ATOM 0 HG CYS A 23 5.252 3.114 2.269 1.00 0.00 H new ATOM 378 N GLY A 24 3.429 6.031 2.117 1.00 0.00 N ATOM 379 CA GLY A 24 2.054 6.411 1.900 1.00 0.00 C ATOM 380 C GLY A 24 1.320 5.402 1.054 1.00 0.00 C ATOM 381 O GLY A 24 0.255 5.692 0.514 1.00 0.00 O ATOM 0 H GLY A 24 3.567 5.305 2.820 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.550 6.515 2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.019 7.386 1.415 1.00 0.00 H new ATOM 385 N VAL A 25 1.882 4.208 0.950 1.00 0.00 N ATOM 386 CA VAL A 25 1.316 3.172 0.104 1.00 0.00 C ATOM 387 C VAL A 25 0.225 2.404 0.845 1.00 0.00 C ATOM 388 O VAL A 25 0.162 2.416 2.078 1.00 0.00 O ATOM 389 CB VAL A 25 2.403 2.185 -0.391 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.753 1.158 0.677 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.973 1.504 -1.681 1.00 0.00 C ATOM 0 H VAL A 25 2.732 3.933 1.443 1.00 0.00 H new ATOM 0 HA VAL A 25 0.880 3.667 -0.764 1.00 0.00 H new ATOM 0 HB VAL A 25 3.303 2.764 -0.597 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.518 0.482 0.295 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.129 1.669 1.563 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.862 0.587 0.938 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.753 0.816 -2.007 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.050 0.950 -1.510 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.807 2.257 -2.452 1.00 0.00 H new ATOM 401 N ARG A 26 -0.630 1.754 0.078 1.00 0.00 N ATOM 402 CA ARG A 26 -1.699 0.934 0.614 1.00 0.00 C ATOM 403 C ARG A 26 -1.484 -0.517 0.222 1.00 0.00 C ATOM 404 O ARG A 26 -1.305 -0.829 -0.956 1.00 0.00 O ATOM 405 CB ARG A 26 -3.052 1.412 0.085 1.00 0.00 C ATOM 406 CG ARG A 26 -3.596 2.638 0.795 1.00 0.00 C ATOM 407 CD ARG A 26 -4.030 2.292 2.205 1.00 0.00 C ATOM 408 NE ARG A 26 -4.716 3.400 2.865 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.699 3.236 3.750 1.00 0.00 C ATOM 410 NH1 ARG A 26 -6.134 2.017 4.046 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.253 4.293 4.328 1.00 0.00 N ATOM 0 H ARG A 26 -0.602 1.781 -0.941 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.692 1.021 1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.957 1.633 -0.978 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.774 0.601 0.179 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.833 3.416 0.825 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.441 3.042 0.238 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.690 1.425 2.176 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.156 2.008 2.792 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.427 4.351 2.636 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.716 1.203 3.596 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.886 1.895 4.724 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.927 5.231 4.095 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.005 4.168 5.005 1.00 0.00 H new ATOM 425 N TYR A 27 -1.502 -1.404 1.198 1.00 0.00 N ATOM 426 CA TYR A 27 -1.334 -2.820 0.924 1.00 0.00 C ATOM 427 C TYR A 27 -2.426 -3.645 1.572 1.00 0.00 C ATOM 428 O TYR A 27 -2.959 -3.304 2.627 1.00 0.00 O ATOM 429 CB TYR A 27 0.043 -3.339 1.361 1.00 0.00 C ATOM 430 CG TYR A 27 0.716 -2.537 2.446 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.090 -2.300 3.658 1.00 0.00 C ATOM 432 CD2 TYR A 27 1.989 -2.020 2.254 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.713 -1.570 4.647 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.616 -1.291 3.239 1.00 0.00 C ATOM 435 CZ TYR A 27 1.971 -1.072 4.435 1.00 0.00 C ATOM 436 OH TYR A 27 2.587 -0.359 5.429 1.00 0.00 O ATOM 0 H TYR A 27 -1.630 -1.172 2.183 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.406 -2.931 -0.158 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.067 -4.367 1.706 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.698 -3.363 0.490 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.901 -2.693 3.831 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.496 -2.192 1.316 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.211 -1.391 5.586 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.607 -0.894 3.075 1.00 0.00 H new ATOM 0 HH TYR A 27 3.234 -0.933 5.890 1.00 0.00 H new ATOM 446 N CYS A 28 -2.744 -4.737 0.900 1.00 0.00 N ATOM 447 CA CYS A 28 -3.805 -5.633 1.310 1.00 0.00 C ATOM 448 C CYS A 28 -3.433 -6.394 2.578 1.00 0.00 C ATOM 449 O CYS A 28 -4.310 -6.842 3.315 1.00 0.00 O ATOM 450 CB CYS A 28 -4.116 -6.610 0.172 1.00 0.00 C ATOM 451 SG CYS A 28 -2.717 -7.654 -0.333 1.00 0.00 S ATOM 0 H CYS A 28 -2.267 -5.028 0.046 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.692 -5.039 1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.940 -7.254 0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.459 -6.042 -0.693 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.535 -7.545 -1.616 1.00 0.00 H new ATOM 456 N SER A 29 -2.133 -6.526 2.836 1.00 0.00 N ATOM 457 CA SER A 29 -1.668 -7.267 3.997 1.00 0.00 C ATOM 458 C SER A 29 -0.158 -7.148 4.172 1.00 0.00 C ATOM 459 O SER A 29 0.494 -6.336 3.508 1.00 0.00 O ATOM 460 CB SER A 29 -2.046 -8.743 3.857 1.00 0.00 C ATOM 461 OG SER A 29 -1.475 -9.300 2.684 1.00 0.00 O ATOM 0 H SER A 29 -1.391 -6.131 2.258 1.00 0.00 H new ATOM 0 HA SER A 29 -2.148 -6.839 4.877 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.703 -9.296 4.732 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.131 -8.844 3.822 1.00 0.00 H new ATOM 0 HG SER A 29 -1.854 -8.859 1.895 1.00 0.00 H new ATOM 467 N LEU A 30 0.391 -7.989 5.044 1.00 0.00 N ATOM 468 CA LEU A 30 1.820 -8.010 5.308 1.00 0.00 C ATOM 469 C LEU A 30 2.573 -8.573 4.102 1.00 0.00 C ATOM 470 O LEU A 30 3.773 -8.334 3.938 1.00 0.00 O ATOM 471 CB LEU A 30 2.109 -8.859 6.551 1.00 0.00 C ATOM 472 CG LEU A 30 3.543 -8.788 7.081 1.00 0.00 C ATOM 473 CD1 LEU A 30 3.831 -7.413 7.664 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.778 -9.869 8.125 1.00 0.00 C ATOM 0 H LEU A 30 -0.142 -8.671 5.584 1.00 0.00 H new ATOM 0 HA LEU A 30 2.160 -6.990 5.487 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.431 -8.549 7.346 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.877 -9.899 6.321 1.00 0.00 H new ATOM 0 HG LEU A 30 4.226 -8.957 6.248 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.855 -7.383 8.035 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.703 -6.656 6.891 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.141 -7.214 8.484 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.803 -9.804 8.491 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.086 -9.729 8.956 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.614 -10.849 7.677 1.00 0.00 H new ATOM 486 N LYS A 31 1.854 -9.304 3.251 1.00 0.00 N ATOM 487 CA LYS A 31 2.457 -9.923 2.074 1.00 0.00 C ATOM 488 C LYS A 31 3.010 -8.866 1.124 1.00 0.00 C ATOM 489 O LYS A 31 4.088 -9.033 0.554 1.00 0.00 O ATOM 490 CB LYS A 31 1.436 -10.801 1.346 1.00 0.00 C ATOM 491 CG LYS A 31 0.914 -11.956 2.188 1.00 0.00 C ATOM 492 CD LYS A 31 2.037 -12.886 2.621 1.00 0.00 C ATOM 493 CE LYS A 31 1.515 -14.047 3.453 1.00 0.00 C ATOM 494 NZ LYS A 31 2.614 -14.935 3.915 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.855 -9.481 3.355 1.00 0.00 H new ATOM 0 HA LYS A 31 3.283 -10.549 2.411 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.595 -10.182 1.033 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.893 -11.200 0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.405 -11.564 3.069 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.175 -12.518 1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.551 -13.271 1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.772 -12.325 3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.973 -13.661 4.316 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.804 -14.626 2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.217 -15.714 4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.115 -15.324 3.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.279 -14.389 4.499 1.00 0.00 H new ATOM 508 N CYS A 32 2.270 -7.779 0.964 1.00 0.00 N ATOM 509 CA CYS A 32 2.717 -6.675 0.131 1.00 0.00 C ATOM 510 C CYS A 32 3.469 -5.639 0.967 1.00 0.00 C ATOM 511 O CYS A 32 4.272 -4.870 0.444 1.00 0.00 O ATOM 512 CB CYS A 32 1.522 -6.044 -0.589 1.00 0.00 C ATOM 513 SG CYS A 32 0.741 -7.149 -1.786 1.00 0.00 S ATOM 0 H CYS A 32 1.359 -7.639 1.400 1.00 0.00 H new ATOM 0 HA CYS A 32 3.407 -7.057 -0.621 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.781 -5.739 0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.852 -5.140 -1.101 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.473 -7.413 -1.405 1.00 0.00 H new ATOM 518 N TYR A 33 3.207 -5.637 2.269 1.00 0.00 N ATOM 519 CA TYR A 33 3.898 -4.745 3.195 1.00 0.00 C ATOM 520 C TYR A 33 5.405 -4.993 3.142 1.00 0.00 C ATOM 521 O TYR A 33 6.188 -4.091 2.840 1.00 0.00 O ATOM 522 CB TYR A 33 3.382 -4.976 4.621 1.00 0.00 C ATOM 523 CG TYR A 33 3.739 -3.887 5.617 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.719 -2.942 5.340 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.076 -3.803 6.835 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.030 -1.946 6.248 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.382 -2.813 7.747 1.00 0.00 C ATOM 528 CZ TYR A 33 4.359 -1.889 7.450 1.00 0.00 C ATOM 529 OH TYR A 33 4.661 -0.894 8.355 1.00 0.00 O ATOM 0 H TYR A 33 2.518 -6.246 2.710 1.00 0.00 H new ATOM 0 HA TYR A 33 3.701 -3.713 2.904 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.297 -5.075 4.587 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.777 -5.924 4.985 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.247 -2.986 4.399 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.308 -4.524 7.072 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.793 -1.218 6.016 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.857 -2.763 8.690 1.00 0.00 H new ATOM 0 HH TYR A 33 4.098 -0.994 9.151 1.00 0.00 H new ATOM 539 N LYS A 34 5.803 -6.221 3.421 1.00 0.00 N ATOM 540 CA LYS A 34 7.213 -6.576 3.436 1.00 0.00 C ATOM 541 C LYS A 34 7.692 -6.993 2.049 1.00 0.00 C ATOM 542 O LYS A 34 8.350 -8.018 1.888 1.00 0.00 O ATOM 543 CB LYS A 34 7.475 -7.691 4.448 1.00 0.00 C ATOM 544 CG LYS A 34 7.147 -7.292 5.878 1.00 0.00 C ATOM 545 CD LYS A 34 7.531 -8.377 6.877 1.00 0.00 C ATOM 546 CE LYS A 34 9.023 -8.686 6.841 1.00 0.00 C ATOM 547 NZ LYS A 34 9.856 -7.476 7.076 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.170 -6.991 3.641 1.00 0.00 H new ATOM 0 HA LYS A 34 7.777 -5.693 3.736 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.883 -8.565 4.177 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.523 -7.985 4.391 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.671 -6.369 6.126 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.080 -7.085 5.961 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.251 -8.060 7.882 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.968 -9.285 6.660 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.255 -9.436 7.597 1.00 0.00 H new ATOM 0 HE3 LYS A 34 9.279 -9.118 5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.850 -7.757 7.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.772 -6.833 6.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.529 -6.991 7.936 1.00 0.00 H new ATOM 561 N ASP A 35 7.343 -6.198 1.052 1.00 0.00 N ATOM 562 CA ASP A 35 7.823 -6.403 -0.296 1.00 0.00 C ATOM 563 C ASP A 35 8.837 -5.320 -0.626 1.00 0.00 C ATOM 564 O ASP A 35 8.677 -4.175 -0.208 1.00 0.00 O ATOM 565 CB ASP A 35 6.659 -6.363 -1.288 1.00 0.00 C ATOM 566 CG ASP A 35 7.118 -6.445 -2.728 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.249 -7.570 -3.254 1.00 0.00 O ATOM 568 OD2 ASP A 35 7.365 -5.384 -3.332 1.00 0.00 O1- ATOM 0 H ASP A 35 6.721 -5.396 1.157 1.00 0.00 H new ATOM 0 HA ASP A 35 8.296 -7.382 -0.370 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.980 -7.190 -1.079 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.094 -5.442 -1.143 1.00 0.00 H new ATOM 573 N ALA A 36 9.883 -5.686 -1.345 1.00 0.00 N ATOM 574 CA ALA A 36 10.918 -4.735 -1.730 1.00 0.00 C ATOM 575 C ALA A 36 11.142 -4.760 -3.237 1.00 0.00 C ATOM 576 O ALA A 36 12.219 -4.411 -3.728 1.00 0.00 O ATOM 577 CB ALA A 36 12.213 -5.032 -0.989 1.00 0.00 C ATOM 0 H ALA A 36 10.041 -6.638 -1.676 1.00 0.00 H new ATOM 0 HA ALA A 36 10.584 -3.734 -1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.976 -4.313 -1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.043 -4.956 0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.549 -6.040 -1.233 1.00 0.00 H new ATOM 583 N ALA A 37 10.122 -5.181 -3.965 1.00 0.00 N ATOM 584 CA ALA A 37 10.183 -5.235 -5.416 1.00 0.00 C ATOM 585 C ALA A 37 9.247 -4.193 -6.008 1.00 0.00 C ATOM 586 O ALA A 37 9.599 -3.470 -6.939 1.00 0.00 O ATOM 587 CB ALA A 37 9.814 -6.625 -5.907 1.00 0.00 C ATOM 0 H ALA A 37 9.234 -5.493 -3.571 1.00 0.00 H new ATOM 0 HA ALA A 37 11.201 -5.018 -5.739 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.864 -6.651 -6.996 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.511 -7.354 -5.494 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.802 -6.868 -5.584 1.00 0.00 H new