USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=15 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 -60:sc= -0.152 USER MOD Set 2.1: A 8 CYS SG : rot 162:sc= -0.773! USER MOD Set 2.2: A 11 CYS SG : rot -58:sc= 1.1 USER MOD Set 2.3: A 28 CYS SG : rot -127:sc= 0.835 USER MOD Set 2.4: A 32 CYS SG : rot 118:sc= 0.378 USER MOD Single : A 7 LYS NZ :NH3+ -159:sc= 1.29 (180deg=0.333) USER MOD Single : A 17 LYS NZ :NH3+ 179:sc= 0.61 (180deg=0.554) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= -1.1 (180deg=-1.55) USER MOD Single : A 22 LYS NZ :NH3+ 136:sc= -0.0533 (180deg=-0.405) USER MOD Single : A 27 TYR OH : rot 114:sc= 0.693 USER MOD Single : A 29 SER OG : rot -3:sc= 1.03 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+ -155:sc= -0.122 (180deg=-0.614) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.045 1.805 -0.780 1.00 0.00 N ATOM 108 CA VAL A 6 -8.747 1.790 -1.392 1.00 0.00 C ATOM 109 C VAL A 6 -8.308 0.361 -1.677 1.00 0.00 C ATOM 110 O VAL A 6 -8.647 -0.560 -0.939 1.00 0.00 O ATOM 111 CB VAL A 6 -7.726 2.509 -0.489 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.285 1.641 0.684 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.551 2.979 -1.308 1.00 0.00 C ATOM 0 HA VAL A 6 -8.801 2.322 -2.342 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.215 3.381 -0.056 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.566 2.189 1.292 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.152 1.383 1.292 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.821 0.729 0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.836 3.486 -0.660 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.070 2.122 -1.780 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.897 3.670 -2.077 1.00 0.00 H new ATOM 123 N LYS A 7 -7.586 0.181 -2.766 1.00 0.00 N ATOM 124 CA LYS A 7 -7.097 -1.132 -3.151 1.00 0.00 C ATOM 125 C LYS A 7 -5.612 -1.238 -2.840 1.00 0.00 C ATOM 126 O LYS A 7 -4.929 -0.226 -2.679 1.00 0.00 O ATOM 127 CB LYS A 7 -7.330 -1.375 -4.645 1.00 0.00 C ATOM 128 CG LYS A 7 -8.782 -1.260 -5.080 1.00 0.00 C ATOM 129 CD LYS A 7 -9.596 -2.477 -4.673 1.00 0.00 C ATOM 130 CE LYS A 7 -9.147 -3.730 -5.415 1.00 0.00 C ATOM 131 NZ LYS A 7 -10.072 -4.877 -5.200 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.323 0.932 -3.404 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.642 -1.887 -2.585 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.735 -0.661 -5.214 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.964 -2.370 -4.900 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.223 -0.365 -4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.828 -1.139 -6.162 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.500 -2.636 -3.599 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -10.651 -2.293 -4.875 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.082 -3.514 -6.481 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.146 -4.006 -5.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.575 -5.767 -5.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.396 -4.882 -4.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.892 -4.785 -5.832 1.00 0.00 H new ATOM 145 N CYS A 8 -5.122 -2.463 -2.731 1.00 0.00 N ATOM 146 CA CYS A 8 -3.705 -2.696 -2.529 1.00 0.00 C ATOM 147 C CYS A 8 -2.929 -2.179 -3.729 1.00 0.00 C ATOM 148 O CYS A 8 -3.062 -2.704 -4.825 1.00 0.00 O ATOM 149 CB CYS A 8 -3.447 -4.191 -2.345 1.00 0.00 C ATOM 150 SG CYS A 8 -1.733 -4.624 -1.940 1.00 0.00 S ATOM 0 H CYS A 8 -5.687 -3.311 -2.779 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.376 -2.168 -1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.097 -4.563 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.731 -4.710 -3.261 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.695 -5.823 -1.440 1.00 0.00 H new ATOM 155 N GLY A 9 -2.112 -1.164 -3.519 1.00 0.00 N ATOM 156 CA GLY A 9 -1.381 -0.563 -4.616 1.00 0.00 C ATOM 157 C GLY A 9 -0.172 -1.375 -5.025 1.00 0.00 C ATOM 158 O GLY A 9 0.634 -0.930 -5.836 1.00 0.00 O ATOM 0 H GLY A 9 -1.939 -0.742 -2.607 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.046 -0.452 -5.473 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.061 0.439 -4.329 1.00 0.00 H new ATOM 162 N ILE A 10 -0.046 -2.573 -4.474 1.00 0.00 N ATOM 163 CA ILE A 10 1.109 -3.406 -4.744 1.00 0.00 C ATOM 164 C ILE A 10 0.721 -4.599 -5.610 1.00 0.00 C ATOM 165 O ILE A 10 1.329 -4.849 -6.645 1.00 0.00 O ATOM 166 CB ILE A 10 1.762 -3.874 -3.427 1.00 0.00 C ATOM 167 CG1 ILE A 10 2.101 -2.645 -2.575 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.008 -4.704 -3.703 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.939 -2.943 -1.358 1.00 0.00 C ATOM 0 H ILE A 10 -0.729 -2.986 -3.839 1.00 0.00 H new ATOM 0 HA ILE A 10 1.839 -2.811 -5.293 1.00 0.00 H new ATOM 0 HB ILE A 10 1.063 -4.509 -2.883 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.629 -1.922 -3.196 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.172 -2.173 -2.255 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.450 -5.022 -2.759 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.738 -5.581 -4.291 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.730 -4.104 -4.257 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.132 -2.019 -0.814 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.407 -3.641 -0.712 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.886 -3.386 -1.668 1.00 0.00 H new ATOM 181 N CYS A 11 -0.318 -5.314 -5.210 1.00 0.00 N ATOM 182 CA CYS A 11 -0.763 -6.466 -5.984 1.00 0.00 C ATOM 183 C CYS A 11 -2.083 -6.159 -6.678 1.00 0.00 C ATOM 184 O CYS A 11 -2.499 -6.859 -7.601 1.00 0.00 O ATOM 185 CB CYS A 11 -0.892 -7.703 -5.093 1.00 0.00 C ATOM 186 SG CYS A 11 -2.285 -7.664 -3.943 1.00 0.00 S ATOM 0 H CYS A 11 -0.862 -5.124 -4.369 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.014 -6.679 -6.747 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.988 -8.583 -5.729 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.029 -7.821 -4.522 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.187 -6.618 -3.178 1.00 0.00 H new ATOM 191 N ARG A 12 -2.721 -5.083 -6.208 1.00 0.00 N ATOM 192 CA ARG A 12 -3.976 -4.579 -6.760 1.00 0.00 C ATOM 193 C ARG A 12 -5.062 -5.642 -6.768 1.00 0.00 C ATOM 194 O ARG A 12 -5.931 -5.660 -7.638 1.00 0.00 O ATOM 195 CB ARG A 12 -3.747 -4.010 -8.157 1.00 0.00 C ATOM 196 CG ARG A 12 -2.690 -2.921 -8.177 1.00 0.00 C ATOM 197 CD ARG A 12 -2.591 -2.265 -9.537 1.00 0.00 C ATOM 198 NE ARG A 12 -1.494 -1.295 -9.594 1.00 0.00 N ATOM 199 CZ ARG A 12 -1.613 -0.003 -9.274 1.00 0.00 C ATOM 200 NH1 ARG A 12 -2.790 0.496 -8.905 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -0.550 0.792 -9.328 1.00 0.00 N ATOM 0 H ARG A 12 -2.373 -4.532 -5.423 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.328 -3.777 -6.111 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.447 -4.815 -8.828 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.685 -3.608 -8.540 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.928 -2.168 -7.426 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.724 -3.346 -7.906 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.440 -3.029 -10.299 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.531 -1.765 -9.769 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.579 -1.628 -9.898 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.610 -0.109 -8.865 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.872 1.483 -8.662 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.354 0.416 -9.613 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.638 1.779 -9.084 1.00 0.00 H new ATOM 215 N GLY A 13 -5.004 -6.516 -5.778 1.00 0.00 N ATOM 216 CA GLY A 13 -5.986 -7.571 -5.657 1.00 0.00 C ATOM 217 C GLY A 13 -7.208 -7.128 -4.882 1.00 0.00 C ATOM 218 O GLY A 13 -8.275 -6.924 -5.459 1.00 0.00 O ATOM 0 H GLY A 13 -4.289 -6.514 -5.051 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.288 -7.900 -6.651 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.535 -8.430 -5.161 1.00 0.00 H new ATOM 222 N VAL A 14 -7.056 -6.963 -3.576 1.00 0.00 N ATOM 223 CA VAL A 14 -8.166 -6.561 -2.728 1.00 0.00 C ATOM 224 C VAL A 14 -7.900 -5.190 -2.119 1.00 0.00 C ATOM 225 O VAL A 14 -6.944 -4.511 -2.507 1.00 0.00 O ATOM 226 CB VAL A 14 -8.437 -7.586 -1.603 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.644 -8.974 -2.184 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.308 -7.602 -0.584 1.00 0.00 C ATOM 0 H VAL A 14 -6.175 -7.102 -3.082 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.053 -6.515 -3.360 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.349 -7.281 -1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.833 -9.682 -1.377 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.497 -8.961 -2.863 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.751 -9.277 -2.730 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.530 -8.333 0.193 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.375 -7.871 -1.079 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.209 -6.614 -0.135 1.00 0.00 H new ATOM 238 N ASP A 15 -8.751 -4.784 -1.186 1.00 0.00 N ATOM 239 CA ASP A 15 -8.610 -3.503 -0.511 1.00 0.00 C ATOM 240 C ASP A 15 -7.268 -3.388 0.210 1.00 0.00 C ATOM 241 O ASP A 15 -6.719 -4.374 0.710 1.00 0.00 O ATOM 242 CB ASP A 15 -9.752 -3.293 0.490 1.00 0.00 C ATOM 243 CG ASP A 15 -9.731 -4.289 1.634 1.00 0.00 C ATOM 244 OD1 ASP A 15 -10.355 -5.362 1.506 1.00 0.00 O1- ATOM 245 OD2 ASP A 15 -9.103 -4.001 2.675 1.00 0.00 O ATOM 0 H ASP A 15 -9.555 -5.331 -0.878 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.652 -2.729 -1.277 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.691 -2.283 0.895 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.705 -3.370 -0.034 1.00 0.00 H new ATOM 250 N GLY A 16 -6.741 -2.176 0.238 1.00 0.00 N ATOM 251 CA GLY A 16 -5.520 -1.908 0.965 1.00 0.00 C ATOM 252 C GLY A 16 -5.807 -1.527 2.397 1.00 0.00 C ATOM 253 O GLY A 16 -5.592 -0.386 2.804 1.00 0.00 O ATOM 0 H GLY A 16 -7.141 -1.366 -0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.880 -2.790 0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.972 -1.103 0.475 1.00 0.00 H new ATOM 257 N LYS A 17 -6.312 -2.490 3.152 1.00 0.00 N ATOM 258 CA LYS A 17 -6.674 -2.282 4.549 1.00 0.00 C ATOM 259 C LYS A 17 -5.493 -1.796 5.387 1.00 0.00 C ATOM 260 O LYS A 17 -5.669 -1.037 6.339 1.00 0.00 O ATOM 261 CB LYS A 17 -7.231 -3.573 5.133 1.00 0.00 C ATOM 262 CG LYS A 17 -6.498 -4.808 4.647 1.00 0.00 C ATOM 263 CD LYS A 17 -6.910 -6.041 5.418 1.00 0.00 C ATOM 264 CE LYS A 17 -8.375 -6.389 5.193 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.715 -6.485 3.747 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.483 -3.438 2.816 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.435 -1.502 4.579 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.174 -3.528 6.221 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.286 -3.658 4.873 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.700 -4.957 3.586 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.423 -4.657 4.749 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.287 -6.883 5.116 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.735 -5.879 6.482 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.600 -7.337 5.681 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.003 -5.632 5.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.718 -6.740 3.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.541 -5.568 3.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.124 -7.214 3.299 1.00 0.00 H new ATOM 279 N TYR A 18 -4.296 -2.226 5.028 1.00 0.00 N ATOM 280 CA TYR A 18 -3.100 -1.817 5.742 1.00 0.00 C ATOM 281 C TYR A 18 -2.404 -0.685 4.994 1.00 0.00 C ATOM 282 O TYR A 18 -2.477 -0.602 3.767 1.00 0.00 O ATOM 283 CB TYR A 18 -2.163 -3.013 5.937 1.00 0.00 C ATOM 284 CG TYR A 18 -2.535 -3.889 7.111 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.722 -4.606 7.119 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.696 -3.995 8.213 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.068 -5.404 8.191 1.00 0.00 C ATOM 288 CE2 TYR A 18 -2.032 -4.791 9.288 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.219 -5.493 9.273 1.00 0.00 C ATOM 290 OH TYR A 18 -3.564 -6.279 10.351 1.00 0.00 O ATOM 0 H TYR A 18 -4.127 -2.859 4.246 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.382 -1.448 6.728 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.164 -3.617 5.029 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.145 -2.648 6.075 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.388 -4.539 6.271 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.766 -3.446 8.228 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.997 -5.954 8.182 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.369 -4.864 10.137 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.857 -6.234 11.028 1.00 0.00 H new ATOM 300 N LYS A 19 -1.738 0.192 5.730 1.00 0.00 N ATOM 301 CA LYS A 19 -1.118 1.365 5.128 1.00 0.00 C ATOM 302 C LYS A 19 0.320 1.527 5.615 1.00 0.00 C ATOM 303 O LYS A 19 0.631 1.223 6.765 1.00 0.00 O ATOM 304 CB LYS A 19 -1.949 2.616 5.455 1.00 0.00 C ATOM 305 CG LYS A 19 -1.607 3.841 4.609 1.00 0.00 C ATOM 306 CD LYS A 19 -0.480 4.671 5.208 1.00 0.00 C ATOM 307 CE LYS A 19 -0.979 5.683 6.236 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.609 5.044 7.423 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.613 0.116 6.739 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.090 1.233 4.046 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.005 2.381 5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.809 2.866 6.507 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.323 3.518 3.607 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.495 4.464 4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.244 4.007 5.679 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.043 5.197 4.409 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.144 6.301 6.564 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.701 6.348 5.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.743 5.755 8.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.532 4.646 7.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.993 4.284 7.776 1.00 0.00 H new ATOM 322 N CYS A 20 1.187 1.996 4.723 1.00 0.00 N ATOM 323 CA CYS A 20 2.592 2.224 5.038 1.00 0.00 C ATOM 324 C CYS A 20 2.797 3.679 5.432 1.00 0.00 C ATOM 325 O CYS A 20 2.802 4.553 4.571 1.00 0.00 O ATOM 326 CB CYS A 20 3.458 1.890 3.820 1.00 0.00 C ATOM 327 SG CYS A 20 5.233 1.865 4.130 1.00 0.00 S ATOM 0 H CYS A 20 0.935 2.228 3.762 1.00 0.00 H new ATOM 0 HA CYS A 20 2.883 1.581 5.869 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.158 0.915 3.436 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.252 2.618 3.036 1.00 0.00 H new ATOM 0 HG CYS A 20 5.861 1.570 3.031 1.00 0.00 H new ATOM 332 N PRO A 21 2.975 3.965 6.730 1.00 0.00 N ATOM 333 CA PRO A 21 3.094 5.343 7.231 1.00 0.00 C ATOM 334 C PRO A 21 4.334 6.061 6.703 1.00 0.00 C ATOM 335 O PRO A 21 4.429 7.287 6.764 1.00 0.00 O ATOM 336 CB PRO A 21 3.188 5.165 8.750 1.00 0.00 C ATOM 337 CG PRO A 21 3.659 3.766 8.945 1.00 0.00 C ATOM 338 CD PRO A 21 3.073 2.974 7.813 1.00 0.00 C ATOM 0 HA PRO A 21 2.255 5.960 6.908 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.883 5.880 9.189 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.221 5.326 9.227 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.748 3.715 8.935 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.331 3.374 9.907 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.711 2.135 7.535 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.098 2.561 8.072 1.00 0.00 H new ATOM 346 N LYS A 22 5.269 5.291 6.173 1.00 0.00 N ATOM 347 CA LYS A 22 6.520 5.838 5.669 1.00 0.00 C ATOM 348 C LYS A 22 6.296 6.571 4.349 1.00 0.00 C ATOM 349 O LYS A 22 6.546 7.769 4.243 1.00 0.00 O ATOM 350 CB LYS A 22 7.539 4.719 5.458 1.00 0.00 C ATOM 351 CG LYS A 22 7.778 3.843 6.678 1.00 0.00 C ATOM 352 CD LYS A 22 8.547 4.574 7.765 1.00 0.00 C ATOM 353 CE LYS A 22 8.877 3.650 8.929 1.00 0.00 C ATOM 354 NZ LYS A 22 9.684 2.474 8.499 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.186 4.279 6.080 1.00 0.00 H new ATOM 0 HA LYS A 22 6.902 6.544 6.407 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.202 4.089 4.635 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.487 5.162 5.153 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.820 3.507 7.076 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.330 2.951 6.381 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.469 4.982 7.349 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.959 5.418 8.124 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.425 4.207 9.689 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.952 3.305 9.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.454 2.314 9.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.076 1.631 8.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.086 2.654 7.557 1.00 0.00 H new ATOM 368 N CYS A 23 5.812 5.842 3.352 1.00 0.00 N ATOM 369 CA CYS A 23 5.617 6.401 2.024 1.00 0.00 C ATOM 370 C CYS A 23 4.168 6.829 1.829 1.00 0.00 C ATOM 371 O CYS A 23 3.883 7.832 1.171 1.00 0.00 O ATOM 372 CB CYS A 23 6.014 5.371 0.965 1.00 0.00 C ATOM 373 SG CYS A 23 5.064 3.835 1.048 1.00 0.00 S ATOM 0 H CYS A 23 5.547 4.861 3.440 1.00 0.00 H new ATOM 0 HA CYS A 23 6.250 7.282 1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.887 5.813 -0.023 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.073 5.139 1.077 1.00 0.00 H new ATOM 0 HG CYS A 23 5.246 3.274 2.207 1.00 0.00 H new ATOM 378 N GLY A 24 3.258 6.062 2.412 1.00 0.00 N ATOM 379 CA GLY A 24 1.851 6.366 2.310 1.00 0.00 C ATOM 380 C GLY A 24 1.124 5.385 1.417 1.00 0.00 C ATOM 381 O GLY A 24 -0.001 5.642 0.991 1.00 0.00 O ATOM 0 H GLY A 24 3.475 5.228 2.958 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.404 6.352 3.304 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.725 7.375 1.918 1.00 0.00 H new ATOM 385 N VAL A 25 1.765 4.255 1.136 1.00 0.00 N ATOM 386 CA VAL A 25 1.193 3.266 0.238 1.00 0.00 C ATOM 387 C VAL A 25 0.160 2.410 0.965 1.00 0.00 C ATOM 388 O VAL A 25 0.173 2.301 2.193 1.00 0.00 O ATOM 389 CB VAL A 25 2.285 2.354 -0.376 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.726 1.273 0.601 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.812 1.740 -1.686 1.00 0.00 C ATOM 0 H VAL A 25 2.677 4.005 1.517 1.00 0.00 H new ATOM 0 HA VAL A 25 0.705 3.809 -0.571 1.00 0.00 H new ATOM 0 HB VAL A 25 3.151 2.981 -0.588 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.492 0.653 0.136 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.132 1.738 1.500 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.870 0.653 0.868 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.598 1.105 -2.095 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.919 1.142 -1.506 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.580 2.533 -2.397 1.00 0.00 H new ATOM 401 N ARG A 26 -0.730 1.816 0.195 1.00 0.00 N ATOM 402 CA ARG A 26 -1.761 0.948 0.729 1.00 0.00 C ATOM 403 C ARG A 26 -1.547 -0.482 0.253 1.00 0.00 C ATOM 404 O ARG A 26 -1.462 -0.738 -0.946 1.00 0.00 O ATOM 405 CB ARG A 26 -3.142 1.437 0.289 1.00 0.00 C ATOM 406 CG ARG A 26 -3.657 2.625 1.082 1.00 0.00 C ATOM 407 CD ARG A 26 -4.037 2.213 2.492 1.00 0.00 C ATOM 408 NE ARG A 26 -4.706 3.287 3.224 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.599 3.081 4.192 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.995 1.849 4.486 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.127 4.108 4.842 1.00 0.00 N ATOM 0 H ARG A 26 -0.759 1.921 -0.819 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.704 0.972 1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.101 1.707 -0.766 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.853 0.616 0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.892 3.401 1.119 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.523 3.055 0.579 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.692 1.343 2.449 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.141 1.911 3.034 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.476 4.250 2.980 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.616 1.055 3.970 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.679 1.696 5.228 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.850 5.060 4.602 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.810 3.946 5.582 1.00 0.00 H new ATOM 425 N TYR A 27 -1.457 -1.408 1.190 1.00 0.00 N ATOM 426 CA TYR A 27 -1.323 -2.817 0.858 1.00 0.00 C ATOM 427 C TYR A 27 -2.412 -3.632 1.527 1.00 0.00 C ATOM 428 O TYR A 27 -2.918 -3.281 2.590 1.00 0.00 O ATOM 429 CB TYR A 27 0.050 -3.383 1.236 1.00 0.00 C ATOM 430 CG TYR A 27 0.776 -2.633 2.324 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.183 -2.415 3.553 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.062 -2.152 2.123 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.846 -1.745 4.553 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.731 -1.477 3.122 1.00 0.00 C ATOM 435 CZ TYR A 27 2.114 -1.280 4.337 1.00 0.00 C ATOM 436 OH TYR A 27 2.771 -0.625 5.348 1.00 0.00 O ATOM 0 H TYR A 27 -1.474 -1.210 2.190 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.424 -2.890 -0.225 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.076 -4.418 1.553 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.678 -3.396 0.345 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.819 -2.777 3.731 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.546 -2.309 1.170 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.367 -1.586 5.508 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.731 -1.106 2.953 1.00 0.00 H new ATOM 0 HH TYR A 27 3.540 -1.159 5.638 1.00 0.00 H new ATOM 446 N CYS A 28 -2.763 -4.726 0.873 1.00 0.00 N ATOM 447 CA CYS A 28 -3.830 -5.593 1.329 1.00 0.00 C ATOM 448 C CYS A 28 -3.463 -6.289 2.634 1.00 0.00 C ATOM 449 O CYS A 28 -4.338 -6.600 3.434 1.00 0.00 O ATOM 450 CB CYS A 28 -4.162 -6.631 0.251 1.00 0.00 C ATOM 451 SG CYS A 28 -2.795 -7.746 -0.158 1.00 0.00 S ATOM 0 H CYS A 28 -2.315 -5.036 0.011 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.708 -4.975 1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.012 -7.225 0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.474 -6.110 -0.654 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.599 -7.739 -1.443 1.00 0.00 H new ATOM 456 N SER A 29 -2.167 -6.520 2.853 1.00 0.00 N ATOM 457 CA SER A 29 -1.705 -7.240 4.035 1.00 0.00 C ATOM 458 C SER A 29 -0.194 -7.110 4.199 1.00 0.00 C ATOM 459 O SER A 29 0.467 -6.438 3.399 1.00 0.00 O ATOM 460 CB SER A 29 -2.083 -8.729 3.963 1.00 0.00 C ATOM 461 OG SER A 29 -3.485 -8.923 4.057 1.00 0.00 O ATOM 0 H SER A 29 -1.421 -6.218 2.226 1.00 0.00 H new ATOM 0 HA SER A 29 -2.198 -6.792 4.898 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.720 -9.151 3.026 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.587 -9.269 4.769 1.00 0.00 H new ATOM 0 HG SER A 29 -3.925 -8.060 4.206 1.00 0.00 H new ATOM 467 N LEU A 30 0.343 -7.775 5.216 1.00 0.00 N ATOM 468 CA LEU A 30 1.777 -7.759 5.493 1.00 0.00 C ATOM 469 C LEU A 30 2.569 -8.368 4.337 1.00 0.00 C ATOM 470 O LEU A 30 3.727 -8.015 4.109 1.00 0.00 O ATOM 471 CB LEU A 30 2.059 -8.534 6.785 1.00 0.00 C ATOM 472 CG LEU A 30 3.496 -8.455 7.305 1.00 0.00 C ATOM 473 CD1 LEU A 30 3.826 -7.038 7.746 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.700 -9.429 8.453 1.00 0.00 C ATOM 0 H LEU A 30 -0.200 -8.339 5.870 1.00 0.00 H new ATOM 0 HA LEU A 30 2.093 -6.723 5.610 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.390 -8.165 7.562 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.809 -9.582 6.621 1.00 0.00 H new ATOM 0 HG LEU A 30 4.171 -8.730 6.494 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.852 -7.001 8.113 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.718 -6.359 6.900 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.145 -6.737 8.542 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.727 -9.360 8.811 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.016 -9.183 9.265 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.504 -10.444 8.108 1.00 0.00 H new ATOM 486 N LYS A 31 1.930 -9.272 3.602 1.00 0.00 N ATOM 487 CA LYS A 31 2.568 -9.943 2.471 1.00 0.00 C ATOM 488 C LYS A 31 3.081 -8.939 1.441 1.00 0.00 C ATOM 489 O LYS A 31 4.193 -9.075 0.931 1.00 0.00 O ATOM 490 CB LYS A 31 1.592 -10.917 1.812 1.00 0.00 C ATOM 491 CG LYS A 31 1.086 -12.004 2.749 1.00 0.00 C ATOM 492 CD LYS A 31 2.231 -12.795 3.364 1.00 0.00 C ATOM 493 CE LYS A 31 1.718 -13.947 4.211 1.00 0.00 C ATOM 494 NZ LYS A 31 2.824 -14.707 4.853 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.966 -9.559 3.769 1.00 0.00 H new ATOM 0 HA LYS A 31 3.424 -10.498 2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.740 -10.358 1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.081 -11.385 0.957 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.489 -11.552 3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.430 -12.680 2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.874 -13.181 2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.843 -12.134 3.978 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.050 -13.561 4.981 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.130 -14.621 3.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.428 -15.483 5.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.448 -15.098 4.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.370 -14.071 5.469 1.00 0.00 H new ATOM 508 N CYS A 32 2.277 -7.930 1.137 1.00 0.00 N ATOM 509 CA CYS A 32 2.696 -6.888 0.211 1.00 0.00 C ATOM 510 C CYS A 32 3.481 -5.801 0.940 1.00 0.00 C ATOM 511 O CYS A 32 4.273 -5.087 0.335 1.00 0.00 O ATOM 512 CB CYS A 32 1.487 -6.300 -0.517 1.00 0.00 C ATOM 513 SG CYS A 32 0.671 -7.476 -1.617 1.00 0.00 S ATOM 0 H CYS A 32 1.337 -7.811 1.515 1.00 0.00 H new ATOM 0 HA CYS A 32 3.355 -7.333 -0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.767 -5.943 0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.807 -5.434 -1.096 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.552 -7.665 -1.220 1.00 0.00 H new ATOM 518 N TYR A 33 3.253 -5.685 2.245 1.00 0.00 N ATOM 519 CA TYR A 33 4.013 -4.759 3.079 1.00 0.00 C ATOM 520 C TYR A 33 5.503 -5.066 2.953 1.00 0.00 C ATOM 521 O TYR A 33 6.302 -4.212 2.574 1.00 0.00 O ATOM 522 CB TYR A 33 3.578 -4.886 4.550 1.00 0.00 C ATOM 523 CG TYR A 33 4.117 -3.804 5.475 1.00 0.00 C ATOM 524 CD1 TYR A 33 5.087 -2.909 5.046 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.628 -3.661 6.768 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.557 -1.906 5.872 1.00 0.00 C ATOM 527 CE2 TYR A 33 4.098 -2.666 7.605 1.00 0.00 C ATOM 528 CZ TYR A 33 5.062 -1.790 7.152 1.00 0.00 C ATOM 529 OH TYR A 33 5.530 -0.792 7.980 1.00 0.00 O ATOM 0 H TYR A 33 2.547 -6.222 2.749 1.00 0.00 H new ATOM 0 HA TYR A 33 3.821 -3.740 2.744 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.489 -4.871 4.594 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.899 -5.857 4.926 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.483 -2.998 4.045 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.867 -4.339 7.125 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.308 -1.217 5.516 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.712 -2.575 8.609 1.00 0.00 H new ATOM 0 HH TYR A 33 5.078 -0.848 8.848 1.00 0.00 H new ATOM 539 N LYS A 34 5.856 -6.303 3.246 1.00 0.00 N ATOM 540 CA LYS A 34 7.248 -6.722 3.248 1.00 0.00 C ATOM 541 C LYS A 34 7.710 -7.133 1.856 1.00 0.00 C ATOM 542 O LYS A 34 8.326 -8.183 1.671 1.00 0.00 O ATOM 543 CB LYS A 34 7.439 -7.860 4.239 1.00 0.00 C ATOM 544 CG LYS A 34 7.163 -7.438 5.668 1.00 0.00 C ATOM 545 CD LYS A 34 7.480 -8.549 6.654 1.00 0.00 C ATOM 546 CE LYS A 34 7.674 -8.002 8.057 1.00 0.00 C ATOM 547 NZ LYS A 34 8.849 -7.092 8.135 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.194 -7.041 3.487 1.00 0.00 H new ATOM 0 HA LYS A 34 7.862 -5.875 3.554 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.777 -8.684 3.973 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.460 -8.234 4.165 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.758 -6.557 5.909 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.116 -7.152 5.767 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.671 -9.279 6.655 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.382 -9.073 6.338 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.777 -7.465 8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.807 -8.829 8.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.210 -7.074 9.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.595 -7.433 7.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.564 -6.132 7.853 1.00 0.00 H new ATOM 561 N ASP A 35 7.404 -6.297 0.884 1.00 0.00 N ATOM 562 CA ASP A 35 7.838 -6.500 -0.481 1.00 0.00 C ATOM 563 C ASP A 35 8.927 -5.497 -0.820 1.00 0.00 C ATOM 564 O ASP A 35 8.893 -4.357 -0.361 1.00 0.00 O ATOM 565 CB ASP A 35 6.652 -6.346 -1.433 1.00 0.00 C ATOM 566 CG ASP A 35 7.067 -6.380 -2.884 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.112 -7.479 -3.476 1.00 0.00 O ATOM 568 OD2 ASP A 35 7.364 -5.308 -3.434 1.00 0.00 O1- ATOM 0 H ASP A 35 6.845 -5.455 1.021 1.00 0.00 H new ATOM 0 HA ASP A 35 8.239 -7.508 -0.590 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.934 -7.144 -1.245 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.144 -5.404 -1.226 1.00 0.00 H new ATOM 573 N ALA A 36 9.901 -5.929 -1.598 1.00 0.00 N ATOM 574 CA ALA A 36 11.001 -5.060 -1.990 1.00 0.00 C ATOM 575 C ALA A 36 11.131 -5.001 -3.507 1.00 0.00 C ATOM 576 O ALA A 36 12.219 -4.786 -4.042 1.00 0.00 O ATOM 577 CB ALA A 36 12.303 -5.532 -1.356 1.00 0.00 C ATOM 0 H ALA A 36 9.956 -6.876 -1.973 1.00 0.00 H new ATOM 0 HA ALA A 36 10.787 -4.053 -1.631 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.116 -4.872 -1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.207 -5.514 -0.270 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.520 -6.549 -1.684 1.00 0.00 H new ATOM 583 N ALA A 37 10.017 -5.198 -4.195 1.00 0.00 N ATOM 584 CA ALA A 37 9.995 -5.145 -5.651 1.00 0.00 C ATOM 585 C ALA A 37 9.087 -4.017 -6.124 1.00 0.00 C ATOM 586 O ALA A 37 9.425 -3.254 -7.032 1.00 0.00 O ATOM 587 CB ALA A 37 9.530 -6.479 -6.215 1.00 0.00 C ATOM 0 H ALA A 37 9.112 -5.397 -3.768 1.00 0.00 H new ATOM 0 HA ALA A 37 11.004 -4.948 -6.013 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.517 -6.429 -7.304 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.213 -7.267 -5.896 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.527 -6.699 -5.850 1.00 0.00 H new