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 179:sc= 0.535 USER MOD Set 1.2: A 23 CYS SG : rot -59:sc= -0.26 USER MOD Set 2.1: A 8 CYS SG : rot 165:sc= -1.78! USER MOD Set 2.2: A 11 CYS SG : rot -59:sc= 1.25 USER MOD Set 2.3: A 28 CYS SG : rot -128:sc= 0.861 USER MOD Set 2.4: A 32 CYS SG : rot 113:sc= 0.303 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -150:sc= 0.04 (180deg=-1.16!) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 177:sc= -0.214 (180deg=-0.237) USER MOD Single : A 22 LYS NZ :NH3+ -166:sc= -0.0204 (180deg=-0.217) USER MOD Single : A 27 TYR OH : rot 104:sc= 0.976 USER MOD Single : A 29 SER OG : rot 180:sc= 0.174 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 -9.942 1.657 -0.485 1.00 0.00 N ATOM 108 CA VAL A 6 -8.842 1.732 -1.408 1.00 0.00 C ATOM 109 C VAL A 6 -8.340 0.330 -1.728 1.00 0.00 C ATOM 110 O VAL A 6 -8.539 -0.592 -0.941 1.00 0.00 O ATOM 111 CB VAL A 6 -7.720 2.591 -0.792 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.014 1.852 0.334 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.746 3.049 -1.851 1.00 0.00 C ATOM 0 HA VAL A 6 -9.169 2.197 -2.338 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.178 3.480 -0.359 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.228 2.484 0.748 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.733 1.608 1.116 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.574 0.933 -0.054 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.965 3.653 -1.390 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.297 2.180 -2.332 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.273 3.645 -2.597 1.00 0.00 H new ATOM 123 N LYS A 7 -7.729 0.161 -2.888 1.00 0.00 N ATOM 124 CA LYS A 7 -7.179 -1.130 -3.272 1.00 0.00 C ATOM 125 C LYS A 7 -5.689 -1.176 -2.973 1.00 0.00 C ATOM 126 O LYS A 7 -5.044 -0.137 -2.830 1.00 0.00 O ATOM 127 CB LYS A 7 -7.408 -1.401 -4.759 1.00 0.00 C ATOM 128 CG LYS A 7 -8.862 -1.326 -5.189 1.00 0.00 C ATOM 129 CD LYS A 7 -9.699 -2.389 -4.499 1.00 0.00 C ATOM 130 CE LYS A 7 -11.104 -2.438 -5.070 1.00 0.00 C ATOM 131 NZ LYS A 7 -11.957 -3.426 -4.359 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.601 0.899 -3.580 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.690 -1.899 -2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.831 -0.682 -5.341 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.020 -2.391 -5.000 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.261 -0.339 -4.957 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.930 -1.451 -6.270 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.223 -3.362 -4.615 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.745 -2.182 -3.430 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.559 -1.450 -5.001 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.057 -2.694 -6.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.908 -3.429 -4.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.537 -4.373 -4.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.023 -3.168 -3.354 1.00 0.00 H new ATOM 145 N CYS A 8 -5.154 -2.383 -2.859 1.00 0.00 N ATOM 146 CA CYS A 8 -3.731 -2.569 -2.640 1.00 0.00 C ATOM 147 C CYS A 8 -2.949 -2.047 -3.834 1.00 0.00 C ATOM 148 O CYS A 8 -3.003 -2.627 -4.914 1.00 0.00 O ATOM 149 CB CYS A 8 -3.420 -4.048 -2.435 1.00 0.00 C ATOM 150 SG CYS A 8 -1.704 -4.404 -1.979 1.00 0.00 S ATOM 0 H CYS A 8 -5.688 -3.250 -2.915 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.440 -2.015 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.077 -4.439 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.657 -4.586 -3.353 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.618 -5.621 -1.529 1.00 0.00 H new ATOM 155 N GLY A 9 -2.206 -0.974 -3.633 1.00 0.00 N ATOM 156 CA GLY A 9 -1.464 -0.373 -4.722 1.00 0.00 C ATOM 157 C GLY A 9 -0.246 -1.181 -5.119 1.00 0.00 C ATOM 158 O GLY A 9 0.474 -0.816 -6.048 1.00 0.00 O ATOM 0 H GLY A 9 -2.102 -0.505 -2.733 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.120 -0.265 -5.586 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.150 0.630 -4.432 1.00 0.00 H new ATOM 162 N ILE A 10 -0.024 -2.295 -4.433 1.00 0.00 N ATOM 163 CA ILE A 10 1.163 -3.096 -4.659 1.00 0.00 C ATOM 164 C ILE A 10 0.852 -4.310 -5.528 1.00 0.00 C ATOM 165 O ILE A 10 1.651 -4.694 -6.377 1.00 0.00 O ATOM 166 CB ILE A 10 1.784 -3.545 -3.322 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.976 -2.325 -2.416 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.105 -4.263 -3.556 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.861 -2.571 -1.219 1.00 0.00 C ATOM 0 H ILE A 10 -0.652 -2.661 -3.717 1.00 0.00 H new ATOM 0 HA ILE A 10 1.885 -2.473 -5.187 1.00 0.00 H new ATOM 0 HB ILE A 10 1.110 -4.248 -2.832 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.401 -1.513 -3.006 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.999 -1.989 -2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.526 -4.571 -2.599 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.936 -5.142 -4.178 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.800 -3.591 -4.059 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.943 -1.656 -0.633 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.429 -3.359 -0.603 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.852 -2.876 -1.556 1.00 0.00 H new ATOM 181 N CYS A 11 -0.318 -4.907 -5.334 1.00 0.00 N ATOM 182 CA CYS A 11 -0.687 -6.078 -6.124 1.00 0.00 C ATOM 183 C CYS A 11 -2.005 -5.860 -6.854 1.00 0.00 C ATOM 184 O CYS A 11 -2.345 -6.596 -7.780 1.00 0.00 O ATOM 185 CB CYS A 11 -0.767 -7.328 -5.246 1.00 0.00 C ATOM 186 SG CYS A 11 -2.162 -7.359 -4.097 1.00 0.00 S ATOM 0 H CYS A 11 -1.015 -4.609 -4.652 1.00 0.00 H new ATOM 0 HA CYS A 11 0.094 -6.228 -6.870 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.826 -8.205 -5.891 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.158 -7.414 -4.675 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.098 -6.328 -3.308 1.00 0.00 H new ATOM 191 N ARG A 12 -2.731 -4.823 -6.429 1.00 0.00 N ATOM 192 CA ARG A 12 -4.014 -4.457 -7.016 1.00 0.00 C ATOM 193 C ARG A 12 -5.005 -5.611 -6.956 1.00 0.00 C ATOM 194 O ARG A 12 -5.887 -5.735 -7.803 1.00 0.00 O ATOM 195 CB ARG A 12 -3.831 -3.958 -8.453 1.00 0.00 C ATOM 196 CG ARG A 12 -3.244 -2.554 -8.534 1.00 0.00 C ATOM 197 CD ARG A 12 -1.769 -2.504 -8.157 1.00 0.00 C ATOM 198 NE ARG A 12 -0.929 -3.300 -9.050 1.00 0.00 N ATOM 199 CZ ARG A 12 0.391 -3.143 -9.161 1.00 0.00 C ATOM 200 NH1 ARG A 12 1.017 -2.211 -8.451 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 1.087 -3.918 -9.980 1.00 0.00 N ATOM 0 H ARG A 12 -2.441 -4.214 -5.664 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.430 -3.641 -6.424 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.180 -4.648 -8.990 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.796 -3.971 -8.960 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.368 -2.172 -9.547 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.805 -1.893 -7.874 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.429 -1.468 -8.173 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.647 -2.863 -7.135 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.378 -4.016 -9.621 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.488 -1.612 -7.817 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.027 -2.095 -8.539 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.613 -4.637 -10.527 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.096 -3.796 -10.063 1.00 0.00 H new ATOM 215 N GLY A 13 -4.866 -6.435 -5.926 1.00 0.00 N ATOM 216 CA GLY A 13 -5.736 -7.579 -5.770 1.00 0.00 C ATOM 217 C GLY A 13 -6.990 -7.246 -4.992 1.00 0.00 C ATOM 218 O GLY A 13 -8.081 -7.192 -5.557 1.00 0.00 O ATOM 0 H GLY A 13 -4.163 -6.329 -5.195 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.012 -7.959 -6.754 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.196 -8.376 -5.260 1.00 0.00 H new ATOM 222 N VAL A 14 -6.839 -7.018 -3.696 1.00 0.00 N ATOM 223 CA VAL A 14 -7.972 -6.681 -2.850 1.00 0.00 C ATOM 224 C VAL A 14 -7.789 -5.297 -2.240 1.00 0.00 C ATOM 225 O VAL A 14 -6.885 -4.553 -2.637 1.00 0.00 O ATOM 226 CB VAL A 14 -8.187 -7.723 -1.726 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.354 -9.114 -2.310 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.041 -7.705 -0.728 1.00 0.00 C ATOM 0 H VAL A 14 -5.944 -7.060 -3.209 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.858 -6.685 -3.485 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.100 -7.453 -1.196 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.504 -9.832 -1.503 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.218 -9.129 -2.974 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.460 -9.382 -2.873 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.223 -8.448 0.048 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.108 -7.937 -1.241 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.969 -6.717 -0.274 1.00 0.00 H new ATOM 238 N ASP A 15 -8.643 -4.956 -1.287 1.00 0.00 N ATOM 239 CA ASP A 15 -8.581 -3.667 -0.616 1.00 0.00 C ATOM 240 C ASP A 15 -7.269 -3.492 0.146 1.00 0.00 C ATOM 241 O ASP A 15 -6.693 -4.451 0.666 1.00 0.00 O ATOM 242 CB ASP A 15 -9.767 -3.502 0.342 1.00 0.00 C ATOM 243 CG ASP A 15 -9.839 -4.593 1.395 1.00 0.00 C ATOM 244 OD1 ASP A 15 -10.463 -5.640 1.122 1.00 0.00 O ATOM 245 OD2 ASP A 15 -9.296 -4.401 2.504 1.00 0.00 O1- ATOM 0 H ASP A 15 -9.395 -5.562 -0.958 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.631 -2.896 -1.385 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.695 -2.533 0.836 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.693 -3.499 -0.233 1.00 0.00 H new ATOM 250 N GLY A 16 -6.795 -2.258 0.180 1.00 0.00 N ATOM 251 CA GLY A 16 -5.613 -1.930 0.942 1.00 0.00 C ATOM 252 C GLY A 16 -5.971 -1.564 2.364 1.00 0.00 C ATOM 253 O GLY A 16 -5.987 -0.388 2.736 1.00 0.00 O ATOM 0 H GLY A 16 -7.214 -1.470 -0.313 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.929 -2.778 0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.090 -1.099 0.469 1.00 0.00 H new ATOM 257 N LYS A 17 -6.294 -2.579 3.145 1.00 0.00 N ATOM 258 CA LYS A 17 -6.698 -2.402 4.534 1.00 0.00 C ATOM 259 C LYS A 17 -5.548 -1.884 5.394 1.00 0.00 C ATOM 260 O LYS A 17 -5.766 -1.206 6.400 1.00 0.00 O ATOM 261 CB LYS A 17 -7.211 -3.729 5.086 1.00 0.00 C ATOM 262 CG LYS A 17 -6.326 -4.911 4.730 1.00 0.00 C ATOM 263 CD LYS A 17 -6.746 -6.171 5.463 1.00 0.00 C ATOM 264 CE LYS A 17 -7.860 -6.922 4.743 1.00 0.00 C ATOM 265 NZ LYS A 17 -9.108 -6.118 4.603 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.285 -3.551 2.837 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.492 -1.656 4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.290 -3.657 6.171 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.216 -3.909 4.705 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.368 -5.085 3.655 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.290 -4.676 4.975 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.883 -6.827 5.574 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.079 -5.909 6.467 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.511 -7.217 3.753 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.084 -7.839 5.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.931 -6.753 4.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.186 -5.456 5.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.078 -5.583 3.712 1.00 0.00 H new ATOM 279 N TYR A 18 -4.330 -2.198 4.990 1.00 0.00 N ATOM 280 CA TYR A 18 -3.145 -1.791 5.728 1.00 0.00 C ATOM 281 C TYR A 18 -2.490 -0.602 5.023 1.00 0.00 C ATOM 282 O TYR A 18 -2.657 -0.426 3.815 1.00 0.00 O ATOM 283 CB TYR A 18 -2.163 -2.966 5.827 1.00 0.00 C ATOM 284 CG TYR A 18 -2.560 -4.079 6.776 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.890 -4.392 7.011 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.588 -4.844 7.406 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.243 -5.431 7.845 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.932 -5.882 8.247 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.261 -6.173 8.462 1.00 0.00 C ATOM 290 OH TYR A 18 -3.609 -7.216 9.288 1.00 0.00 O ATOM 0 H TYR A 18 -4.134 -2.738 4.147 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.428 -1.491 6.737 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.033 -3.392 4.832 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.192 -2.579 6.137 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.664 -3.811 6.532 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.545 -4.623 7.235 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.284 -5.662 8.014 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.163 -6.463 8.734 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.798 -7.637 9.643 1.00 0.00 H new ATOM 300 N LYS A 19 -1.747 0.213 5.761 1.00 0.00 N ATOM 301 CA LYS A 19 -1.160 1.421 5.189 1.00 0.00 C ATOM 302 C LYS A 19 0.285 1.596 5.652 1.00 0.00 C ATOM 303 O LYS A 19 0.632 1.242 6.779 1.00 0.00 O ATOM 304 CB LYS A 19 -2.012 2.633 5.586 1.00 0.00 C ATOM 305 CG LYS A 19 -1.784 3.888 4.749 1.00 0.00 C ATOM 306 CD LYS A 19 -0.618 4.716 5.255 1.00 0.00 C ATOM 307 CE LYS A 19 -0.668 6.132 4.710 1.00 0.00 C ATOM 308 NZ LYS A 19 0.349 7.008 5.347 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.537 0.063 6.748 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.147 1.333 4.103 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.064 2.356 5.517 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.812 2.871 6.631 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.601 3.602 3.713 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.689 4.496 4.757 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.634 4.743 6.345 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.320 4.244 4.962 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.506 6.112 3.632 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.661 6.550 4.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.316 7.952 4.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.149 7.089 6.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.295 6.597 5.212 1.00 0.00 H new ATOM 322 N CYS A 20 1.120 2.139 4.772 1.00 0.00 N ATOM 323 CA CYS A 20 2.530 2.351 5.070 1.00 0.00 C ATOM 324 C CYS A 20 2.764 3.799 5.478 1.00 0.00 C ATOM 325 O CYS A 20 2.714 4.701 4.640 1.00 0.00 O ATOM 326 CB CYS A 20 3.383 1.996 3.847 1.00 0.00 C ATOM 327 SG CYS A 20 5.166 1.981 4.127 1.00 0.00 S ATOM 0 H CYS A 20 0.840 2.442 3.839 1.00 0.00 H new ATOM 0 HA CYS A 20 2.821 1.704 5.898 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.080 1.013 3.487 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.163 2.708 3.052 1.00 0.00 H new ATOM 0 HG CYS A 20 5.775 1.646 3.028 1.00 0.00 H new ATOM 332 N PRO A 21 3.016 4.041 6.773 1.00 0.00 N ATOM 333 CA PRO A 21 3.229 5.393 7.312 1.00 0.00 C ATOM 334 C PRO A 21 4.558 6.006 6.871 1.00 0.00 C ATOM 335 O PRO A 21 4.905 7.121 7.263 1.00 0.00 O ATOM 336 CB PRO A 21 3.226 5.170 8.825 1.00 0.00 C ATOM 337 CG PRO A 21 3.671 3.760 8.995 1.00 0.00 C ATOM 338 CD PRO A 21 3.105 3.009 7.825 1.00 0.00 C ATOM 0 HA PRO A 21 2.469 6.091 6.960 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.900 5.862 9.330 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.233 5.327 9.247 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.759 3.693 9.014 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.310 3.347 9.937 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.751 2.184 7.526 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.128 2.583 8.054 1.00 0.00 H new ATOM 346 N LYS A 22 5.305 5.269 6.065 1.00 0.00 N ATOM 347 CA LYS A 22 6.594 5.734 5.583 1.00 0.00 C ATOM 348 C LYS A 22 6.445 6.453 4.244 1.00 0.00 C ATOM 349 O LYS A 22 6.901 7.585 4.081 1.00 0.00 O ATOM 350 CB LYS A 22 7.552 4.554 5.432 1.00 0.00 C ATOM 351 CG LYS A 22 7.670 3.688 6.678 1.00 0.00 C ATOM 352 CD LYS A 22 8.342 4.423 7.828 1.00 0.00 C ATOM 353 CE LYS A 22 9.791 4.764 7.513 1.00 0.00 C ATOM 354 NZ LYS A 22 10.620 3.548 7.289 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.039 4.343 5.730 1.00 0.00 H new ATOM 0 HA LYS A 22 6.999 6.437 6.311 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.219 3.933 4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.540 4.933 5.171 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.677 3.363 6.988 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.240 2.789 6.441 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.792 5.339 8.044 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.301 3.807 8.726 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.829 5.396 6.626 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.213 5.343 8.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.627 3.805 7.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.422 2.851 8.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.390 3.137 6.361 1.00 0.00 H new ATOM 368 N CYS A 23 5.800 5.795 3.289 1.00 0.00 N ATOM 369 CA CYS A 23 5.646 6.356 1.955 1.00 0.00 C ATOM 370 C CYS A 23 4.221 6.843 1.727 1.00 0.00 C ATOM 371 O CYS A 23 3.995 7.870 1.086 1.00 0.00 O ATOM 372 CB CYS A 23 6.017 5.314 0.902 1.00 0.00 C ATOM 373 SG CYS A 23 5.021 3.811 0.988 1.00 0.00 S ATOM 0 H CYS A 23 5.377 4.875 3.414 1.00 0.00 H new ATOM 0 HA CYS A 23 6.317 7.211 1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.907 5.756 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.068 5.050 1.019 1.00 0.00 H new ATOM 0 HG CYS A 23 5.167 3.260 2.156 1.00 0.00 H new ATOM 378 N GLY A 24 3.261 6.106 2.268 1.00 0.00 N ATOM 379 CA GLY A 24 1.871 6.457 2.088 1.00 0.00 C ATOM 380 C GLY A 24 1.156 5.482 1.186 1.00 0.00 C ATOM 381 O GLY A 24 0.097 5.791 0.639 1.00 0.00 O ATOM 0 H GLY A 24 3.423 5.270 2.829 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.375 6.484 3.058 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.802 7.460 1.666 1.00 0.00 H new ATOM 385 N VAL A 25 1.730 4.300 1.030 1.00 0.00 N ATOM 386 CA VAL A 25 1.154 3.292 0.160 1.00 0.00 C ATOM 387 C VAL A 25 0.105 2.482 0.914 1.00 0.00 C ATOM 388 O VAL A 25 0.098 2.444 2.149 1.00 0.00 O ATOM 389 CB VAL A 25 2.236 2.343 -0.412 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.665 1.308 0.615 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.756 1.670 -1.689 1.00 0.00 C ATOM 0 H VAL A 25 2.593 4.017 1.494 1.00 0.00 H new ATOM 0 HA VAL A 25 0.684 3.810 -0.676 1.00 0.00 H new ATOM 0 HB VAL A 25 3.107 2.951 -0.657 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.425 0.658 0.181 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.075 1.812 1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.803 0.710 0.911 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.536 1.010 -2.068 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.859 1.088 -1.478 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.529 2.429 -2.437 1.00 0.00 H new ATOM 401 N ARG A 26 -0.777 1.851 0.165 1.00 0.00 N ATOM 402 CA ARG A 26 -1.818 1.015 0.729 1.00 0.00 C ATOM 403 C ARG A 26 -1.654 -0.419 0.248 1.00 0.00 C ATOM 404 O ARG A 26 -1.704 -0.689 -0.952 1.00 0.00 O ATOM 405 CB ARG A 26 -3.194 1.545 0.328 1.00 0.00 C ATOM 406 CG ARG A 26 -3.664 2.723 1.162 1.00 0.00 C ATOM 407 CD ARG A 26 -4.136 2.260 2.529 1.00 0.00 C ATOM 408 NE ARG A 26 -4.687 3.351 3.328 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.460 3.167 4.395 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.833 1.942 4.745 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -5.867 4.208 5.106 1.00 0.00 N ATOM 0 H ARG A 26 -0.792 1.903 -0.854 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.734 1.036 1.816 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.167 1.842 -0.720 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.922 0.738 0.412 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.852 3.441 1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.475 3.239 0.647 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.893 1.486 2.406 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.301 1.807 3.064 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.467 4.308 3.053 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.527 1.139 4.195 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.426 1.804 5.564 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.588 5.151 4.835 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.460 4.067 5.924 1.00 0.00 H new ATOM 425 N TYR A 27 -1.456 -1.334 1.181 1.00 0.00 N ATOM 426 CA TYR A 27 -1.304 -2.739 0.841 1.00 0.00 C ATOM 427 C TYR A 27 -2.399 -3.572 1.481 1.00 0.00 C ATOM 428 O TYR A 27 -2.994 -3.193 2.490 1.00 0.00 O ATOM 429 CB TYR A 27 0.071 -3.291 1.237 1.00 0.00 C ATOM 430 CG TYR A 27 0.770 -2.538 2.339 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.155 -2.329 3.557 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.055 -2.049 2.161 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.793 -1.651 4.568 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.700 -1.368 3.169 1.00 0.00 C ATOM 435 CZ TYR A 27 2.061 -1.175 4.372 1.00 0.00 C ATOM 436 OH TYR A 27 2.696 -0.511 5.388 1.00 0.00 O ATOM 0 H TYR A 27 -1.397 -1.130 2.179 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.387 -2.808 -0.244 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.047 -4.329 1.546 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.712 -3.292 0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.845 -2.705 3.718 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.558 -2.205 1.218 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.295 -1.494 5.514 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.700 -0.988 3.017 1.00 0.00 H new ATOM 0 HH TYR A 27 3.369 -1.098 5.792 1.00 0.00 H new ATOM 446 N CYS A 28 -2.649 -4.715 0.868 1.00 0.00 N ATOM 447 CA CYS A 28 -3.729 -5.596 1.264 1.00 0.00 C ATOM 448 C CYS A 28 -3.399 -6.343 2.550 1.00 0.00 C ATOM 449 O CYS A 28 -4.296 -6.820 3.241 1.00 0.00 O ATOM 450 CB CYS A 28 -4.011 -6.591 0.140 1.00 0.00 C ATOM 451 SG CYS A 28 -2.592 -7.626 -0.307 1.00 0.00 S ATOM 0 H CYS A 28 -2.104 -5.059 0.077 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.614 -4.988 1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.837 -7.236 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.339 -6.042 -0.743 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.390 -7.555 -1.589 1.00 0.00 H new ATOM 456 N SER A 29 -2.110 -6.436 2.867 1.00 0.00 N ATOM 457 CA SER A 29 -1.669 -7.174 4.039 1.00 0.00 C ATOM 458 C SER A 29 -0.158 -7.059 4.200 1.00 0.00 C ATOM 459 O SER A 29 0.495 -6.304 3.471 1.00 0.00 O ATOM 460 CB SER A 29 -2.071 -8.654 3.920 1.00 0.00 C ATOM 461 OG SER A 29 -1.829 -9.364 5.125 1.00 0.00 O ATOM 0 H SER A 29 -1.357 -6.009 2.328 1.00 0.00 H new ATOM 0 HA SER A 29 -2.151 -6.746 4.918 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.128 -8.724 3.663 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.513 -9.118 3.106 1.00 0.00 H new ATOM 0 HG SER A 29 -2.098 -10.300 5.013 1.00 0.00 H new ATOM 467 N LEU A 30 0.391 -7.828 5.132 1.00 0.00 N ATOM 468 CA LEU A 30 1.825 -7.850 5.381 1.00 0.00 C ATOM 469 C LEU A 30 2.558 -8.435 4.177 1.00 0.00 C ATOM 470 O LEU A 30 3.751 -8.196 3.986 1.00 0.00 O ATOM 471 CB LEU A 30 2.126 -8.675 6.635 1.00 0.00 C ATOM 472 CG LEU A 30 3.555 -8.565 7.170 1.00 0.00 C ATOM 473 CD1 LEU A 30 3.819 -7.166 7.700 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.794 -9.601 8.257 1.00 0.00 C ATOM 0 H LEU A 30 -0.145 -8.452 5.735 1.00 0.00 H new ATOM 0 HA LEU A 30 2.172 -6.829 5.540 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.437 -8.370 7.423 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.918 -9.723 6.418 1.00 0.00 H new ATOM 0 HG LEU A 30 4.247 -8.757 6.350 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.840 -7.106 8.076 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.685 -6.441 6.897 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.121 -6.945 8.508 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.815 -9.510 8.628 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.094 -9.437 9.076 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.644 -10.600 7.847 1.00 0.00 H new ATOM 486 N LYS A 31 1.817 -9.184 3.359 1.00 0.00 N ATOM 487 CA LYS A 31 2.365 -9.812 2.157 1.00 0.00 C ATOM 488 C LYS A 31 3.031 -8.774 1.263 1.00 0.00 C ATOM 489 O LYS A 31 4.194 -8.916 0.880 1.00 0.00 O ATOM 490 CB LYS A 31 1.253 -10.514 1.372 1.00 0.00 C ATOM 491 CG LYS A 31 0.434 -11.492 2.198 1.00 0.00 C ATOM 492 CD LYS A 31 1.290 -12.619 2.746 1.00 0.00 C ATOM 493 CE LYS A 31 0.469 -13.574 3.592 1.00 0.00 C ATOM 494 NZ LYS A 31 1.306 -14.651 4.176 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.826 -9.371 3.510 1.00 0.00 H new ATOM 0 HA LYS A 31 3.110 -10.544 2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.586 -9.760 0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.697 -11.047 0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.042 -10.962 3.023 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.365 -11.907 1.584 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.749 -13.164 1.921 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.101 -12.204 3.345 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.022 -13.020 4.393 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.318 -14.016 2.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.710 -15.283 4.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.755 -15.195 3.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.042 -14.231 4.779 1.00 0.00 H new ATOM 508 N CYS A 32 2.284 -7.726 0.948 1.00 0.00 N ATOM 509 CA CYS A 32 2.785 -6.655 0.105 1.00 0.00 C ATOM 510 C CYS A 32 3.529 -5.614 0.937 1.00 0.00 C ATOM 511 O CYS A 32 4.310 -4.829 0.405 1.00 0.00 O ATOM 512 CB CYS A 32 1.629 -6.018 -0.668 1.00 0.00 C ATOM 513 SG CYS A 32 0.845 -7.146 -1.840 1.00 0.00 S ATOM 0 H CYS A 32 1.324 -7.596 1.267 1.00 0.00 H new ATOM 0 HA CYS A 32 3.493 -7.072 -0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.880 -5.663 0.040 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.998 -5.145 -1.206 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.364 -7.413 -1.443 1.00 0.00 H new ATOM 518 N TYR A 33 3.284 -5.616 2.244 1.00 0.00 N ATOM 519 CA TYR A 33 3.989 -4.718 3.152 1.00 0.00 C ATOM 520 C TYR A 33 5.484 -5.020 3.117 1.00 0.00 C ATOM 521 O TYR A 33 6.290 -4.185 2.709 1.00 0.00 O ATOM 522 CB TYR A 33 3.465 -4.869 4.588 1.00 0.00 C ATOM 523 CG TYR A 33 3.938 -3.790 5.553 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.921 -2.875 5.192 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.380 -3.678 6.821 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.333 -1.883 6.059 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.790 -2.690 7.699 1.00 0.00 C ATOM 528 CZ TYR A 33 4.768 -1.796 7.313 1.00 0.00 C ATOM 529 OH TYR A 33 5.174 -0.805 8.177 1.00 0.00 O ATOM 0 H TYR A 33 2.605 -6.228 2.697 1.00 0.00 H new ATOM 0 HA TYR A 33 3.814 -3.693 2.826 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.375 -4.865 4.565 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.772 -5.842 4.972 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.372 -2.942 4.213 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.613 -4.374 7.126 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.094 -1.179 5.756 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.347 -2.619 8.681 1.00 0.00 H new ATOM 0 HH TYR A 33 4.678 -0.881 9.019 1.00 0.00 H new ATOM 539 N LYS A 34 5.849 -6.225 3.531 1.00 0.00 N ATOM 540 CA LYS A 34 7.247 -6.615 3.577 1.00 0.00 C ATOM 541 C LYS A 34 7.720 -7.106 2.216 1.00 0.00 C ATOM 542 O LYS A 34 8.227 -8.221 2.069 1.00 0.00 O ATOM 543 CB LYS A 34 7.470 -7.673 4.652 1.00 0.00 C ATOM 544 CG LYS A 34 7.266 -7.136 6.058 1.00 0.00 C ATOM 545 CD LYS A 34 7.722 -8.138 7.105 1.00 0.00 C ATOM 546 CE LYS A 34 7.683 -7.549 8.504 1.00 0.00 C ATOM 547 NZ LYS A 34 8.216 -8.496 9.516 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.197 -6.946 3.839 1.00 0.00 H new ATOM 0 HA LYS A 34 7.840 -5.738 3.836 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.787 -8.505 4.483 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.482 -8.068 4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.820 -6.205 6.178 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.212 -6.902 6.211 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.085 -9.021 7.065 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.736 -8.466 6.877 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.265 -6.627 8.527 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.657 -7.285 8.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.173 -8.058 10.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.646 -9.366 9.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.204 -8.729 9.287 1.00 0.00 H new ATOM 561 N ASP A 35 7.520 -6.262 1.224 1.00 0.00 N ATOM 562 CA ASP A 35 7.986 -6.502 -0.122 1.00 0.00 C ATOM 563 C ASP A 35 9.004 -5.432 -0.488 1.00 0.00 C ATOM 564 O ASP A 35 8.901 -4.292 -0.035 1.00 0.00 O ATOM 565 CB ASP A 35 6.798 -6.473 -1.085 1.00 0.00 C ATOM 566 CG ASP A 35 7.209 -6.601 -2.531 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.557 -5.573 -3.133 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.193 -7.730 -3.066 1.00 0.00 O ATOM 0 H ASP A 35 7.022 -5.379 1.334 1.00 0.00 H new ATOM 0 HA ASP A 35 8.460 -7.481 -0.190 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.114 -7.284 -0.834 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.250 -5.540 -0.950 1.00 0.00 H new ATOM 573 N ALA A 36 9.996 -5.801 -1.276 1.00 0.00 N ATOM 574 CA ALA A 36 11.023 -4.860 -1.695 1.00 0.00 C ATOM 575 C ALA A 36 11.189 -4.888 -3.208 1.00 0.00 C ATOM 576 O ALA A 36 12.269 -4.625 -3.738 1.00 0.00 O ATOM 577 CB ALA A 36 12.339 -5.171 -1.001 1.00 0.00 C ATOM 0 H ALA A 36 10.114 -6.746 -1.640 1.00 0.00 H new ATOM 0 HA ALA A 36 10.713 -3.856 -1.407 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.098 -4.459 -1.324 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.208 -5.096 0.078 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.656 -6.181 -1.259 1.00 0.00 H new ATOM 583 N ALA A 37 10.111 -5.219 -3.896 1.00 0.00 N ATOM 584 CA ALA A 37 10.108 -5.266 -5.350 1.00 0.00 C ATOM 585 C ALA A 37 9.082 -4.287 -5.902 1.00 0.00 C ATOM 586 O ALA A 37 9.341 -3.555 -6.859 1.00 0.00 O ATOM 587 CB ALA A 37 9.804 -6.679 -5.824 1.00 0.00 C ATOM 0 H ALA A 37 9.218 -5.462 -3.468 1.00 0.00 H new ATOM 0 HA ALA A 37 11.093 -4.980 -5.717 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.804 -6.705 -6.914 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.565 -7.361 -5.445 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.825 -6.984 -5.454 1.00 0.00 H new