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 161:sc= 0.278 USER MOD Set 1.2: A 23 CYS SG : rot -46:sc= 0.0987 USER MOD Set 2.1: A 8 CYS SG : rot 164:sc= -1.45! USER MOD Set 2.2: A 11 CYS SG : rot -59:sc= 1.3 USER MOD Set 2.3: A 28 CYS SG : rot -128:sc= 0.799 USER MOD Set 2.4: A 32 CYS SG : rot 113:sc= 0.288 USER MOD Single : A 7 LYS NZ :NH3+ -155:sc= 1.23 (180deg=1.11) USER MOD Single : A 17 LYS NZ :NH3+ 171:sc= -0.0102 (180deg=-0.107) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -155:sc= 0.23 (180deg=-0.107) USER MOD Single : A 22 LYS NZ :NH3+ -170:sc= -0.0192 (180deg=-0.162) USER MOD Single : A 27 TYR OH : rot 89:sc= 0.498 USER MOD Single : A 29 SER OG : rot 1:sc= 1.14 USER MOD Single : A 31 LYS NZ :NH3+ 163:sc= -0.124 (180deg=-0.455) 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 -9.697 1.429 -0.135 1.00 0.00 N ATOM 108 CA VAL A 6 -8.678 1.459 -1.171 1.00 0.00 C ATOM 109 C VAL A 6 -8.492 0.102 -1.778 1.00 0.00 C ATOM 110 O VAL A 6 -9.080 -0.880 -1.334 1.00 0.00 O ATOM 111 CB VAL A 6 -7.298 1.878 -0.642 1.00 0.00 C ATOM 112 CG1 VAL A 6 -6.929 3.260 -1.119 1.00 0.00 C ATOM 113 CG2 VAL A 6 -7.244 1.771 0.867 1.00 0.00 C ATOM 0 HA VAL A 6 -9.036 2.188 -1.898 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.556 1.190 -1.046 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.948 3.530 -0.729 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.903 3.274 -2.209 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.670 3.977 -0.765 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.257 2.073 1.218 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.000 2.422 1.305 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.436 0.740 1.166 1.00 0.00 H new ATOM 123 N LYS A 7 -7.650 0.058 -2.781 1.00 0.00 N ATOM 124 CA LYS A 7 -7.161 -1.184 -3.306 1.00 0.00 C ATOM 125 C LYS A 7 -5.649 -1.176 -3.221 1.00 0.00 C ATOM 126 O LYS A 7 -5.012 -0.161 -3.494 1.00 0.00 O ATOM 127 CB LYS A 7 -7.613 -1.392 -4.744 1.00 0.00 C ATOM 128 CG LYS A 7 -9.117 -1.354 -4.929 1.00 0.00 C ATOM 129 CD LYS A 7 -9.795 -2.492 -4.186 1.00 0.00 C ATOM 130 CE LYS A 7 -11.272 -2.565 -4.520 1.00 0.00 C ATOM 131 NZ LYS A 7 -11.949 -3.679 -3.806 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.287 0.885 -3.254 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.566 -2.009 -2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.161 -0.624 -5.371 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.238 -2.353 -5.097 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.505 -0.401 -4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.356 -1.417 -5.991 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.314 -3.435 -4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.669 -2.354 -3.112 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.750 -1.622 -4.257 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.395 -2.696 -5.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.793 -3.971 -4.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.297 -4.485 -3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.231 -3.362 -2.857 1.00 0.00 H new ATOM 145 N CYS A 8 -5.102 -2.298 -2.799 1.00 0.00 N ATOM 146 CA CYS A 8 -3.668 -2.456 -2.602 1.00 0.00 C ATOM 147 C CYS A 8 -2.882 -1.933 -3.796 1.00 0.00 C ATOM 148 O CYS A 8 -2.930 -2.516 -4.874 1.00 0.00 O ATOM 149 CB CYS A 8 -3.352 -3.931 -2.399 1.00 0.00 C ATOM 150 SG CYS A 8 -1.644 -4.287 -1.932 1.00 0.00 S ATOM 0 H CYS A 8 -5.642 -3.135 -2.580 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.377 -1.879 -1.724 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.014 -4.326 -1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.580 -4.466 -3.321 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.567 -5.493 -1.453 1.00 0.00 H new ATOM 155 N GLY A 9 -2.136 -0.861 -3.588 1.00 0.00 N ATOM 156 CA GLY A 9 -1.396 -0.246 -4.674 1.00 0.00 C ATOM 157 C GLY A 9 -0.119 -0.989 -5.012 1.00 0.00 C ATOM 158 O GLY A 9 0.727 -0.489 -5.752 1.00 0.00 O ATOM 0 H GLY A 9 -2.028 -0.402 -2.684 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.030 -0.202 -5.560 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.152 0.782 -4.405 1.00 0.00 H new ATOM 162 N ILE A 10 0.021 -2.190 -4.474 1.00 0.00 N ATOM 163 CA ILE A 10 1.211 -2.981 -4.700 1.00 0.00 C ATOM 164 C ILE A 10 0.899 -4.181 -5.586 1.00 0.00 C ATOM 165 O ILE A 10 1.665 -4.508 -6.492 1.00 0.00 O ATOM 166 CB ILE A 10 1.824 -3.444 -3.363 1.00 0.00 C ATOM 167 CG1 ILE A 10 2.020 -2.233 -2.444 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.146 -4.165 -3.600 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.773 -2.535 -1.177 1.00 0.00 C ATOM 0 H ILE A 10 -0.677 -2.635 -3.878 1.00 0.00 H new ATOM 0 HA ILE A 10 1.941 -2.354 -5.212 1.00 0.00 H new ATOM 0 HB ILE A 10 1.144 -4.147 -2.882 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.552 -1.457 -2.993 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.043 -1.826 -2.184 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.563 -4.484 -2.645 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.977 -5.037 -4.231 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.845 -3.490 -4.094 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.868 -1.625 -0.584 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.232 -3.287 -0.603 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.765 -2.912 -1.425 1.00 0.00 H new ATOM 181 N CYS A 11 -0.241 -4.824 -5.346 1.00 0.00 N ATOM 182 CA CYS A 11 -0.619 -5.986 -6.144 1.00 0.00 C ATOM 183 C CYS A 11 -1.906 -5.729 -6.920 1.00 0.00 C ATOM 184 O CYS A 11 -2.203 -6.416 -7.900 1.00 0.00 O ATOM 185 CB CYS A 11 -0.766 -7.233 -5.262 1.00 0.00 C ATOM 186 SG CYS A 11 -2.151 -7.188 -4.097 1.00 0.00 S ATOM 0 H CYS A 11 -0.908 -4.566 -4.619 1.00 0.00 H new ATOM 0 HA CYS A 11 0.180 -6.165 -6.863 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.882 -8.104 -5.907 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.157 -7.373 -4.700 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.015 -6.170 -3.300 1.00 0.00 H new ATOM 191 N ARG A 12 -2.657 -4.718 -6.470 1.00 0.00 N ATOM 192 CA ARG A 12 -3.941 -4.355 -7.066 1.00 0.00 C ATOM 193 C ARG A 12 -4.910 -5.528 -7.007 1.00 0.00 C ATOM 194 O ARG A 12 -5.745 -5.712 -7.895 1.00 0.00 O ATOM 195 CB ARG A 12 -3.770 -3.875 -8.512 1.00 0.00 C ATOM 196 CG ARG A 12 -2.899 -2.634 -8.655 1.00 0.00 C ATOM 197 CD ARG A 12 -3.425 -1.472 -7.824 1.00 0.00 C ATOM 198 NE ARG A 12 -4.810 -1.130 -8.151 1.00 0.00 N ATOM 199 CZ ARG A 12 -5.487 -0.140 -7.569 1.00 0.00 C ATOM 200 NH1 ARG A 12 -4.901 0.625 -6.653 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -6.749 0.090 -7.907 1.00 0.00 N ATOM 0 H ARG A 12 -2.389 -4.130 -5.681 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.354 -3.530 -6.486 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.335 -4.681 -9.102 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.753 -3.666 -8.933 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.880 -2.868 -8.347 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.856 -2.340 -9.704 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.357 -1.726 -6.766 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.791 -0.599 -7.984 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.285 -1.681 -8.866 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.929 0.456 -6.393 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.423 1.381 -6.210 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.202 -0.491 -8.613 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.266 0.848 -7.461 1.00 0.00 H new ATOM 215 N GLY A 13 -4.797 -6.309 -5.943 1.00 0.00 N ATOM 216 CA GLY A 13 -5.622 -7.485 -5.794 1.00 0.00 C ATOM 217 C GLY A 13 -6.897 -7.189 -5.042 1.00 0.00 C ATOM 218 O GLY A 13 -7.984 -7.192 -5.619 1.00 0.00 O ATOM 0 H GLY A 13 -4.144 -6.146 -5.177 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.866 -7.884 -6.779 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.061 -8.257 -5.267 1.00 0.00 H new ATOM 222 N VAL A 14 -6.768 -6.919 -3.753 1.00 0.00 N ATOM 223 CA VAL A 14 -7.923 -6.629 -2.925 1.00 0.00 C ATOM 224 C VAL A 14 -7.776 -5.266 -2.262 1.00 0.00 C ATOM 225 O VAL A 14 -6.864 -4.500 -2.595 1.00 0.00 O ATOM 226 CB VAL A 14 -8.145 -7.710 -1.841 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.304 -9.082 -2.472 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.003 -7.718 -0.839 1.00 0.00 C ATOM 0 H VAL A 14 -5.876 -6.895 -3.260 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.793 -6.625 -3.581 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.065 -7.466 -1.310 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.459 -9.826 -1.691 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.163 -9.076 -3.143 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.405 -9.330 -3.036 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.184 -8.487 -0.088 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.067 -7.929 -1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.938 -6.744 -0.353 1.00 0.00 H new ATOM 238 N ASP A 15 -8.665 -4.977 -1.326 1.00 0.00 N ATOM 239 CA ASP A 15 -8.675 -3.697 -0.633 1.00 0.00 C ATOM 240 C ASP A 15 -7.400 -3.502 0.179 1.00 0.00 C ATOM 241 O ASP A 15 -6.880 -4.443 0.783 1.00 0.00 O ATOM 242 CB ASP A 15 -9.889 -3.602 0.297 1.00 0.00 C ATOM 243 CG ASP A 15 -11.186 -3.974 -0.391 1.00 0.00 C ATOM 244 OD1 ASP A 15 -11.722 -3.160 -1.169 1.00 0.00 O1- ATOM 245 OD2 ASP A 15 -11.673 -5.105 -0.164 1.00 0.00 O ATOM 0 H ASP A 15 -9.398 -5.620 -1.025 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.733 -2.913 -1.388 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.737 -4.258 1.154 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.966 -2.586 0.683 1.00 0.00 H new ATOM 250 N GLY A 16 -6.888 -2.281 0.176 1.00 0.00 N ATOM 251 CA GLY A 16 -5.722 -1.960 0.971 1.00 0.00 C ATOM 252 C GLY A 16 -6.088 -1.624 2.404 1.00 0.00 C ATOM 253 O GLY A 16 -6.115 -0.455 2.790 1.00 0.00 O ATOM 0 H GLY A 16 -7.262 -1.502 -0.366 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.033 -2.804 0.961 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.198 -1.116 0.523 1.00 0.00 H new ATOM 257 N LYS A 17 -6.376 -2.649 3.193 1.00 0.00 N ATOM 258 CA LYS A 17 -6.780 -2.460 4.584 1.00 0.00 C ATOM 259 C LYS A 17 -5.615 -2.007 5.463 1.00 0.00 C ATOM 260 O LYS A 17 -5.817 -1.509 6.570 1.00 0.00 O ATOM 261 CB LYS A 17 -7.383 -3.744 5.148 1.00 0.00 C ATOM 262 CG LYS A 17 -6.577 -4.988 4.823 1.00 0.00 C ATOM 263 CD LYS A 17 -6.782 -6.072 5.866 1.00 0.00 C ATOM 264 CE LYS A 17 -8.234 -6.511 5.962 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.734 -7.092 4.691 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.338 -3.624 2.895 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.533 -1.672 4.593 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.469 -3.650 6.230 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.393 -3.863 4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.868 -5.365 3.843 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.519 -4.733 4.765 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.160 -6.933 5.620 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.450 -5.706 6.838 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.336 -7.247 6.760 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.852 -5.656 6.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.672 -7.513 4.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.806 -6.344 3.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.075 -7.826 4.362 1.00 0.00 H new ATOM 279 N TYR A 18 -4.401 -2.180 4.974 1.00 0.00 N ATOM 280 CA TYR A 18 -3.218 -1.761 5.710 1.00 0.00 C ATOM 281 C TYR A 18 -2.570 -0.556 5.035 1.00 0.00 C ATOM 282 O TYR A 18 -2.762 -0.333 3.839 1.00 0.00 O ATOM 283 CB TYR A 18 -2.231 -2.920 5.824 1.00 0.00 C ATOM 284 CG TYR A 18 -2.510 -3.843 6.984 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.605 -4.686 6.972 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.673 -3.871 8.088 1.00 0.00 C ATOM 287 CE1 TYR A 18 -3.865 -5.535 8.028 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.924 -4.715 9.150 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.021 -5.545 9.116 1.00 0.00 C ATOM 290 OH TYR A 18 -3.272 -6.396 10.168 1.00 0.00 O ATOM 0 H TYR A 18 -4.206 -2.608 4.069 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.515 -1.465 6.716 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.253 -3.496 4.899 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.223 -2.518 5.925 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.269 -4.680 6.120 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.810 -3.222 8.118 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.725 -6.188 8.001 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.263 -4.724 10.004 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.582 -6.280 10.854 1.00 0.00 H new ATOM 300 N LYS A 19 -1.799 0.215 5.793 1.00 0.00 N ATOM 301 CA LYS A 19 -1.243 1.462 5.279 1.00 0.00 C ATOM 302 C LYS A 19 0.195 1.658 5.753 1.00 0.00 C ATOM 303 O LYS A 19 0.558 1.246 6.855 1.00 0.00 O ATOM 304 CB LYS A 19 -2.126 2.634 5.733 1.00 0.00 C ATOM 305 CG LYS A 19 -2.013 3.903 4.891 1.00 0.00 C ATOM 306 CD LYS A 19 -0.815 4.760 5.263 1.00 0.00 C ATOM 307 CE LYS A 19 -1.023 6.211 4.858 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.424 6.352 3.433 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.546 0.002 6.758 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.227 1.420 4.190 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.166 2.307 5.729 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.873 2.879 6.765 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.943 3.629 3.838 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.923 4.491 5.007 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.644 4.702 6.338 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.079 4.369 4.776 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.789 6.656 5.493 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.102 6.769 5.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.151 7.294 3.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.947 5.623 2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.454 6.238 3.349 1.00 0.00 H new ATOM 322 N CYS A 20 1.006 2.277 4.903 1.00 0.00 N ATOM 323 CA CYS A 20 2.386 2.585 5.245 1.00 0.00 C ATOM 324 C CYS A 20 2.522 4.056 5.579 1.00 0.00 C ATOM 325 O CYS A 20 2.390 4.906 4.701 1.00 0.00 O ATOM 326 CB CYS A 20 3.343 2.254 4.102 1.00 0.00 C ATOM 327 SG CYS A 20 5.083 2.510 4.535 1.00 0.00 S ATOM 0 H CYS A 20 0.728 2.576 3.968 1.00 0.00 H new ATOM 0 HA CYS A 20 2.648 1.972 6.107 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.198 1.216 3.804 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.095 2.871 3.238 1.00 0.00 H new ATOM 0 HG CYS A 20 5.838 1.850 3.707 1.00 0.00 H new ATOM 332 N PRO A 21 2.788 4.379 6.844 1.00 0.00 N ATOM 333 CA PRO A 21 2.992 5.764 7.279 1.00 0.00 C ATOM 334 C PRO A 21 4.312 6.358 6.774 1.00 0.00 C ATOM 335 O PRO A 21 4.625 7.516 7.052 1.00 0.00 O ATOM 336 CB PRO A 21 3.003 5.655 8.806 1.00 0.00 C ATOM 337 CG PRO A 21 3.434 4.256 9.085 1.00 0.00 C ATOM 338 CD PRO A 21 2.885 3.422 7.960 1.00 0.00 C ATOM 0 HA PRO A 21 2.222 6.428 6.887 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.690 6.376 9.249 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.017 5.856 9.224 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.521 4.184 9.130 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.052 3.914 10.047 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.544 2.588 7.719 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.913 2.997 8.211 1.00 0.00 H new ATOM 346 N LYS A 22 5.080 5.566 6.033 1.00 0.00 N ATOM 347 CA LYS A 22 6.375 6.010 5.532 1.00 0.00 C ATOM 348 C LYS A 22 6.281 6.491 4.085 1.00 0.00 C ATOM 349 O LYS A 22 6.665 7.619 3.774 1.00 0.00 O ATOM 350 CB LYS A 22 7.397 4.880 5.633 1.00 0.00 C ATOM 351 CG LYS A 22 7.526 4.283 7.025 1.00 0.00 C ATOM 352 CD LYS A 22 8.028 5.298 8.042 1.00 0.00 C ATOM 353 CE LYS A 22 9.419 5.814 7.696 1.00 0.00 C ATOM 354 NZ LYS A 22 10.430 4.724 7.639 1.00 0.00 N1+ ATOM 0 H LYS A 22 4.828 4.614 5.766 1.00 0.00 H new ATOM 0 HA LYS A 22 6.697 6.848 6.149 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.120 4.090 4.935 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.371 5.256 5.319 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.557 3.899 7.345 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.210 3.435 6.993 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.333 6.136 8.091 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.047 4.841 9.031 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.385 6.325 6.734 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.725 6.551 8.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.382 5.137 7.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.366 4.145 8.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.250 4.127 6.807 1.00 0.00 H new ATOM 368 N CYS A 23 5.786 5.634 3.194 1.00 0.00 N ATOM 369 CA CYS A 23 5.673 6.005 1.783 1.00 0.00 C ATOM 370 C CYS A 23 4.246 6.404 1.435 1.00 0.00 C ATOM 371 O CYS A 23 3.993 7.005 0.388 1.00 0.00 O ATOM 372 CB CYS A 23 6.166 4.883 0.853 1.00 0.00 C ATOM 373 SG CYS A 23 5.334 3.282 1.033 1.00 0.00 S ATOM 0 H CYS A 23 5.461 4.693 3.417 1.00 0.00 H new ATOM 0 HA CYS A 23 6.320 6.868 1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.052 5.216 -0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.233 4.738 1.025 1.00 0.00 H new ATOM 0 HG CYS A 23 5.235 2.984 2.294 1.00 0.00 H new ATOM 378 N GLY A 24 3.317 6.052 2.310 1.00 0.00 N ATOM 379 CA GLY A 24 1.947 6.474 2.143 1.00 0.00 C ATOM 380 C GLY A 24 1.148 5.467 1.362 1.00 0.00 C ATOM 381 O GLY A 24 0.001 5.718 0.997 1.00 0.00 O ATOM 0 H GLY A 24 3.491 5.479 3.136 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.490 6.622 3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.922 7.436 1.630 1.00 0.00 H new ATOM 385 N VAL A 25 1.745 4.309 1.140 1.00 0.00 N ATOM 386 CA VAL A 25 1.145 3.303 0.292 1.00 0.00 C ATOM 387 C VAL A 25 0.082 2.514 1.051 1.00 0.00 C ATOM 388 O VAL A 25 0.084 2.465 2.286 1.00 0.00 O ATOM 389 CB VAL A 25 2.216 2.342 -0.278 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.592 1.259 0.722 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.752 1.736 -1.587 1.00 0.00 C ATOM 0 H VAL A 25 2.646 4.045 1.538 1.00 0.00 H new ATOM 0 HA VAL A 25 0.667 3.818 -0.541 1.00 0.00 H new ATOM 0 HB VAL A 25 3.114 2.929 -0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.346 0.605 0.284 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.992 1.720 1.625 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.708 0.674 0.975 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.520 1.064 -1.969 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.830 1.178 -1.423 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.571 2.530 -2.312 1.00 0.00 H new ATOM 401 N ARG A 26 -0.825 1.923 0.302 1.00 0.00 N ATOM 402 CA ARG A 26 -1.885 1.096 0.853 1.00 0.00 C ATOM 403 C ARG A 26 -1.734 -0.333 0.365 1.00 0.00 C ATOM 404 O ARG A 26 -1.789 -0.597 -0.837 1.00 0.00 O ATOM 405 CB ARG A 26 -3.256 1.635 0.441 1.00 0.00 C ATOM 406 CG ARG A 26 -3.768 2.768 1.313 1.00 0.00 C ATOM 407 CD ARG A 26 -4.192 2.252 2.675 1.00 0.00 C ATOM 408 NE ARG A 26 -4.936 3.248 3.446 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.741 2.940 4.465 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.933 1.671 4.801 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.362 3.897 5.141 1.00 0.00 N ATOM 0 H ARG A 26 -0.850 2.002 -0.715 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.810 1.119 1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.202 1.982 -0.591 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.977 0.818 0.466 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.990 3.522 1.431 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.612 3.255 0.825 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.808 1.362 2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.308 1.949 3.236 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.834 4.230 3.191 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.465 0.929 4.280 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.549 1.437 5.580 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -6.226 4.874 4.883 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.976 3.656 5.919 1.00 0.00 H new ATOM 425 N TYR A 27 -1.544 -1.255 1.290 1.00 0.00 N ATOM 426 CA TYR A 27 -1.394 -2.654 0.933 1.00 0.00 C ATOM 427 C TYR A 27 -2.510 -3.494 1.522 1.00 0.00 C ATOM 428 O TYR A 27 -3.125 -3.142 2.527 1.00 0.00 O ATOM 429 CB TYR A 27 -0.036 -3.228 1.359 1.00 0.00 C ATOM 430 CG TYR A 27 0.684 -2.444 2.427 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.117 -2.246 3.674 1.00 0.00 C ATOM 432 CD2 TYR A 27 1.937 -1.906 2.185 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.783 -1.534 4.651 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.606 -1.196 3.155 1.00 0.00 C ATOM 435 CZ TYR A 27 2.022 -1.014 4.385 1.00 0.00 C ATOM 436 OH TYR A 27 2.687 -0.317 5.358 1.00 0.00 O ATOM 0 H TYR A 27 -1.490 -1.062 2.290 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.448 -2.696 -0.155 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.186 -4.247 1.717 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.606 -3.290 0.481 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.860 -2.654 3.886 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.397 -2.046 1.218 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.330 -1.388 5.620 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.583 -0.785 2.951 1.00 0.00 H new ATOM 0 HH TYR A 27 3.227 -0.936 5.893 1.00 0.00 H new ATOM 446 N CYS A 28 -2.752 -4.611 0.863 1.00 0.00 N ATOM 447 CA CYS A 28 -3.811 -5.527 1.229 1.00 0.00 C ATOM 448 C CYS A 28 -3.490 -6.247 2.536 1.00 0.00 C ATOM 449 O CYS A 28 -4.387 -6.563 3.310 1.00 0.00 O ATOM 450 CB CYS A 28 -4.019 -6.537 0.098 1.00 0.00 C ATOM 451 SG CYS A 28 -2.547 -7.517 -0.305 1.00 0.00 S ATOM 0 H CYS A 28 -2.212 -4.909 0.050 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.729 -4.959 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.827 -7.214 0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.342 -6.003 -0.796 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.317 -7.450 -1.583 1.00 0.00 H new ATOM 456 N SER A 29 -2.200 -6.476 2.780 1.00 0.00 N ATOM 457 CA SER A 29 -1.744 -7.222 3.950 1.00 0.00 C ATOM 458 C SER A 29 -0.225 -7.133 4.076 1.00 0.00 C ATOM 459 O SER A 29 0.417 -6.360 3.354 1.00 0.00 O ATOM 460 CB SER A 29 -2.159 -8.704 3.873 1.00 0.00 C ATOM 461 OG SER A 29 -3.558 -8.878 4.028 1.00 0.00 O ATOM 0 H SER A 29 -1.446 -6.151 2.175 1.00 0.00 H new ATOM 0 HA SER A 29 -2.215 -6.775 4.825 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.847 -9.117 2.914 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.637 -9.266 4.647 1.00 0.00 H new ATOM 0 HG SER A 29 -3.985 -8.004 4.148 1.00 0.00 H new ATOM 467 N LEU A 30 0.351 -7.938 4.964 1.00 0.00 N ATOM 468 CA LEU A 30 1.794 -7.939 5.186 1.00 0.00 C ATOM 469 C LEU A 30 2.540 -8.444 3.948 1.00 0.00 C ATOM 470 O LEU A 30 3.712 -8.114 3.739 1.00 0.00 O ATOM 471 CB LEU A 30 2.143 -8.814 6.391 1.00 0.00 C ATOM 472 CG LEU A 30 3.569 -8.655 6.922 1.00 0.00 C ATOM 473 CD1 LEU A 30 3.735 -7.307 7.605 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.913 -9.784 7.878 1.00 0.00 C ATOM 0 H LEU A 30 -0.162 -8.601 5.544 1.00 0.00 H new ATOM 0 HA LEU A 30 2.105 -6.913 5.383 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.445 -8.589 7.197 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.989 -9.858 6.118 1.00 0.00 H new ATOM 0 HG LEU A 30 4.257 -8.701 6.078 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.755 -7.211 7.977 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.532 -6.510 6.890 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.037 -7.233 8.439 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.931 -9.653 8.245 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.220 -9.772 8.719 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.835 -10.738 7.357 1.00 0.00 H new ATOM 486 N LYS A 31 1.846 -9.237 3.133 1.00 0.00 N ATOM 487 CA LYS A 31 2.413 -9.797 1.904 1.00 0.00 C ATOM 488 C LYS A 31 3.035 -8.712 1.031 1.00 0.00 C ATOM 489 O LYS A 31 4.123 -8.883 0.484 1.00 0.00 O ATOM 490 CB LYS A 31 1.331 -10.526 1.102 1.00 0.00 C ATOM 491 CG LYS A 31 0.664 -11.665 1.854 1.00 0.00 C ATOM 492 CD LYS A 31 1.654 -12.763 2.206 1.00 0.00 C ATOM 493 CE LYS A 31 0.967 -13.921 2.910 1.00 0.00 C ATOM 494 NZ LYS A 31 -0.129 -14.497 2.089 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.878 -9.510 3.304 1.00 0.00 H new ATOM 0 HA LYS A 31 3.193 -10.500 2.196 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.569 -9.807 0.803 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.775 -10.919 0.187 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.208 -11.281 2.766 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.140 -12.081 1.246 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.139 -13.123 1.299 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.437 -12.358 2.847 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.700 -14.697 3.133 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.565 -13.579 3.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.378 -15.438 2.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.962 -13.876 2.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.185 -14.581 1.101 1.00 0.00 H new ATOM 508 N CYS A 32 2.337 -7.597 0.904 1.00 0.00 N ATOM 509 CA CYS A 32 2.819 -6.495 0.091 1.00 0.00 C ATOM 510 C CYS A 32 3.519 -5.454 0.953 1.00 0.00 C ATOM 511 O CYS A 32 4.310 -4.652 0.458 1.00 0.00 O ATOM 512 CB CYS A 32 1.659 -5.877 -0.682 1.00 0.00 C ATOM 513 SG CYS A 32 0.891 -7.016 -1.853 1.00 0.00 S ATOM 0 H CYS A 32 1.436 -7.431 1.353 1.00 0.00 H new ATOM 0 HA CYS A 32 3.549 -6.876 -0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.905 -5.531 0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.017 -5.000 -1.221 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.316 -7.296 -1.458 1.00 0.00 H new ATOM 518 N TYR A 33 3.222 -5.471 2.245 1.00 0.00 N ATOM 519 CA TYR A 33 3.881 -4.584 3.191 1.00 0.00 C ATOM 520 C TYR A 33 5.386 -4.840 3.173 1.00 0.00 C ATOM 521 O TYR A 33 6.171 -3.967 2.807 1.00 0.00 O ATOM 522 CB TYR A 33 3.326 -4.805 4.606 1.00 0.00 C ATOM 523 CG TYR A 33 3.753 -3.767 5.630 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.717 -2.810 5.336 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.178 -3.744 6.894 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.096 -1.865 6.268 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.553 -2.800 7.832 1.00 0.00 C ATOM 528 CZ TYR A 33 4.511 -1.864 7.512 1.00 0.00 C ATOM 529 OH TYR A 33 4.888 -0.920 8.439 1.00 0.00 O ATOM 0 H TYR A 33 2.527 -6.091 2.662 1.00 0.00 H new ATOM 0 HA TYR A 33 3.689 -3.551 2.900 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.237 -4.818 4.556 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.641 -5.789 4.954 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.178 -2.806 4.360 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.425 -4.476 7.148 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.848 -1.130 6.021 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.097 -2.797 8.811 1.00 0.00 H new ATOM 0 HH TYR A 33 4.381 -1.054 9.267 1.00 0.00 H new ATOM 539 N LYS A 34 5.776 -6.051 3.543 1.00 0.00 N ATOM 540 CA LYS A 34 7.186 -6.412 3.612 1.00 0.00 C ATOM 541 C LYS A 34 7.679 -6.927 2.264 1.00 0.00 C ATOM 542 O LYS A 34 8.248 -8.018 2.167 1.00 0.00 O ATOM 543 CB LYS A 34 7.411 -7.462 4.698 1.00 0.00 C ATOM 544 CG LYS A 34 7.015 -6.990 6.087 1.00 0.00 C ATOM 545 CD LYS A 34 7.305 -8.042 7.149 1.00 0.00 C ATOM 546 CE LYS A 34 8.793 -8.341 7.262 1.00 0.00 C ATOM 547 NZ LYS A 34 9.081 -9.300 8.360 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.135 -6.802 3.801 1.00 0.00 H new ATOM 0 HA LYS A 34 7.757 -5.519 3.865 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.841 -8.357 4.451 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.463 -7.746 4.705 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.555 -6.074 6.327 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.953 -6.746 6.098 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.930 -7.698 8.113 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.768 -8.959 6.907 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.154 -8.750 6.318 1.00 0.00 H new ATOM 0 HE3 LYS A 34 9.338 -7.413 7.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.105 -9.479 8.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.759 -8.899 9.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.581 -10.194 8.180 1.00 0.00 H new ATOM 561 N ASP A 35 7.448 -6.138 1.230 1.00 0.00 N ATOM 562 CA ASP A 35 7.909 -6.460 -0.100 1.00 0.00 C ATOM 563 C ASP A 35 8.879 -5.387 -0.565 1.00 0.00 C ATOM 564 O ASP A 35 8.725 -4.218 -0.217 1.00 0.00 O ATOM 565 CB ASP A 35 6.726 -6.561 -1.061 1.00 0.00 C ATOM 566 CG ASP A 35 7.148 -6.985 -2.447 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.200 -8.208 -2.705 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.434 -6.102 -3.277 1.00 0.00 O ATOM 0 H ASP A 35 6.936 -5.258 1.293 1.00 0.00 H new ATOM 0 HA ASP A 35 8.418 -7.424 -0.084 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.003 -7.276 -0.669 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.222 -5.596 -1.116 1.00 0.00 H new ATOM 573 N ALA A 36 9.883 -5.787 -1.322 1.00 0.00 N ATOM 574 CA ALA A 36 10.877 -4.853 -1.828 1.00 0.00 C ATOM 575 C ALA A 36 11.009 -4.976 -3.339 1.00 0.00 C ATOM 576 O ALA A 36 11.932 -4.426 -3.945 1.00 0.00 O ATOM 577 CB ALA A 36 12.218 -5.096 -1.158 1.00 0.00 C ATOM 0 H ALA A 36 10.034 -6.756 -1.602 1.00 0.00 H new ATOM 0 HA ALA A 36 10.548 -3.840 -1.594 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.952 -4.390 -1.546 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.117 -4.959 -0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.549 -6.114 -1.365 1.00 0.00 H new ATOM 583 N ALA A 37 10.084 -5.704 -3.941 1.00 0.00 N ATOM 584 CA ALA A 37 10.086 -5.914 -5.377 1.00 0.00 C ATOM 585 C ALA A 37 9.143 -4.928 -6.045 1.00 0.00 C ATOM 586 O ALA A 37 9.452 -4.358 -7.092 1.00 0.00 O ATOM 587 CB ALA A 37 9.681 -7.344 -5.697 1.00 0.00 C ATOM 0 H ALA A 37 9.316 -6.163 -3.451 1.00 0.00 H new ATOM 0 HA ALA A 37 11.092 -5.748 -5.761 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.686 -7.490 -6.777 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.386 -8.034 -5.234 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.680 -7.534 -5.310 1.00 0.00 H new