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 20 CYS SG : rot 172:sc= -0.241 USER MOD Set 1.2: A 23 CYS SG : rot -54:sc= -0.0138 USER MOD Set 2.1: A 8 CYS SG : rot -9:sc= -3.08! USER MOD Set 2.2: A 11 CYS SG : rot -58:sc= 1.57 USER MOD Set 2.3: A 28 CYS SG : rot -127:sc= 0.835 USER MOD Set 2.4: A 29 SER OG : rot -62:sc= 0.171 USER MOD Set 2.5: A 32 CYS SG : rot 112:sc= 0.238 USER MOD Single : A 7 LYS NZ :NH3+ 156:sc= -0.146 (180deg=-0.735) USER MOD Single : A 17 LYS NZ :NH3+ 175:sc= 1.15 (180deg=0.923) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= -0.615 (180deg=-0.723) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 86:sc= 0.87 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+ 136:sc= -0.912 (180deg=-3.21!) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.256 1.410 -0.180 1.00 0.00 N ATOM 108 CA VAL A 6 -9.194 1.576 -1.139 1.00 0.00 C ATOM 109 C VAL A 6 -8.599 0.216 -1.492 1.00 0.00 C ATOM 110 O VAL A 6 -8.745 -0.736 -0.730 1.00 0.00 O ATOM 111 CB VAL A 6 -8.119 2.516 -0.553 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.194 1.784 0.406 1.00 0.00 C ATOM 113 CG2 VAL A 6 -7.354 3.203 -1.656 1.00 0.00 C ATOM 0 HA VAL A 6 -9.586 2.022 -2.053 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.627 3.285 0.029 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.451 2.479 0.797 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.776 1.373 1.231 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.690 0.974 -0.121 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.601 3.861 -1.222 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.865 2.455 -2.280 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.042 3.790 -2.264 1.00 0.00 H new ATOM 123 N LYS A 7 -7.956 0.115 -2.647 1.00 0.00 N ATOM 124 CA LYS A 7 -7.364 -1.149 -3.077 1.00 0.00 C ATOM 125 C LYS A 7 -5.858 -1.148 -2.849 1.00 0.00 C ATOM 126 O LYS A 7 -5.240 -0.089 -2.728 1.00 0.00 O ATOM 127 CB LYS A 7 -7.661 -1.407 -4.552 1.00 0.00 C ATOM 128 CG LYS A 7 -9.132 -1.481 -4.878 1.00 0.00 C ATOM 129 CD LYS A 7 -9.745 -2.739 -4.299 1.00 0.00 C ATOM 130 CE LYS A 7 -11.123 -2.986 -4.866 1.00 0.00 C ATOM 131 NZ LYS A 7 -11.101 -3.128 -6.346 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.830 0.887 -3.302 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.808 -1.946 -2.480 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.207 -0.615 -5.147 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.186 -2.342 -4.850 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.643 -0.605 -4.479 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.271 -1.467 -5.959 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.102 -3.592 -4.514 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.806 -2.651 -3.214 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.541 -3.889 -4.422 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.781 -2.162 -4.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.928 -3.678 -6.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.128 -2.186 -6.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.231 -3.620 -6.635 1.00 0.00 H new ATOM 145 N CYS A 8 -5.279 -2.342 -2.782 1.00 0.00 N ATOM 146 CA CYS A 8 -3.846 -2.499 -2.582 1.00 0.00 C ATOM 147 C CYS A 8 -3.081 -1.930 -3.770 1.00 0.00 C ATOM 148 O CYS A 8 -3.298 -2.345 -4.906 1.00 0.00 O ATOM 149 CB CYS A 8 -3.513 -3.979 -2.417 1.00 0.00 C ATOM 150 SG CYS A 8 -1.811 -4.330 -1.907 1.00 0.00 S ATOM 0 H CYS A 8 -5.788 -3.222 -2.864 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.553 -1.956 -1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.193 -4.409 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.705 -4.486 -3.362 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.109 -3.237 -1.956 1.00 0.00 H new ATOM 155 N GLY A 9 -2.170 -1.012 -3.500 1.00 0.00 N ATOM 156 CA GLY A 9 -1.417 -0.376 -4.560 1.00 0.00 C ATOM 157 C GLY A 9 -0.211 -1.186 -4.984 1.00 0.00 C ATOM 158 O GLY A 9 0.544 -0.776 -5.861 1.00 0.00 O ATOM 0 H GLY A 9 -1.936 -0.693 -2.560 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.068 -0.222 -5.421 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.090 0.609 -4.228 1.00 0.00 H new ATOM 162 N ILE A 10 -0.029 -2.347 -4.367 1.00 0.00 N ATOM 163 CA ILE A 10 1.140 -3.163 -4.640 1.00 0.00 C ATOM 164 C ILE A 10 0.780 -4.370 -5.501 1.00 0.00 C ATOM 165 O ILE A 10 1.557 -4.787 -6.353 1.00 0.00 O ATOM 166 CB ILE A 10 1.814 -3.621 -3.331 1.00 0.00 C ATOM 167 CG1 ILE A 10 2.052 -2.401 -2.427 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.122 -4.347 -3.624 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.955 -2.663 -1.244 1.00 0.00 C ATOM 0 H ILE A 10 -0.672 -2.740 -3.680 1.00 0.00 H new ATOM 0 HA ILE A 10 1.848 -2.547 -5.194 1.00 0.00 H new ATOM 0 HB ILE A 10 1.158 -4.322 -2.815 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.483 -1.599 -3.026 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.090 -2.043 -2.061 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.581 -4.662 -2.687 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.922 -5.222 -4.242 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.800 -3.677 -4.153 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.067 -1.748 -0.662 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.518 -3.440 -0.617 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.933 -2.990 -1.598 1.00 0.00 H new ATOM 181 N CYS A 11 -0.406 -4.927 -5.294 1.00 0.00 N ATOM 182 CA CYS A 11 -0.827 -6.074 -6.095 1.00 0.00 C ATOM 183 C CYS A 11 -2.116 -5.782 -6.857 1.00 0.00 C ATOM 184 O CYS A 11 -2.452 -6.481 -7.816 1.00 0.00 O ATOM 185 CB CYS A 11 -0.992 -7.320 -5.221 1.00 0.00 C ATOM 186 SG CYS A 11 -2.355 -7.240 -4.035 1.00 0.00 S ATOM 0 H CYS A 11 -1.081 -4.614 -4.596 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.042 -6.266 -6.827 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.143 -8.184 -5.869 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.064 -7.489 -4.675 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.193 -6.212 -3.256 1.00 0.00 H new ATOM 191 N ARG A 12 -2.822 -4.733 -6.421 1.00 0.00 N ATOM 192 CA ARG A 12 -4.095 -4.323 -7.021 1.00 0.00 C ATOM 193 C ARG A 12 -5.139 -5.431 -6.903 1.00 0.00 C ATOM 194 O ARG A 12 -6.120 -5.450 -7.644 1.00 0.00 O ATOM 195 CB ARG A 12 -3.909 -3.937 -8.494 1.00 0.00 C ATOM 196 CG ARG A 12 -2.856 -2.863 -8.727 1.00 0.00 C ATOM 197 CD ARG A 12 -3.248 -1.533 -8.107 1.00 0.00 C ATOM 198 NE ARG A 12 -2.196 -0.534 -8.273 1.00 0.00 N ATOM 199 CZ ARG A 12 -2.245 0.700 -7.776 1.00 0.00 C ATOM 200 NH1 ARG A 12 -3.322 1.120 -7.119 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 -1.216 1.518 -7.952 1.00 0.00 N ATOM 0 H ARG A 12 -2.526 -4.145 -5.642 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.449 -3.450 -6.473 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.636 -4.827 -9.060 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.863 -3.588 -8.890 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.905 -3.192 -8.308 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.704 -2.732 -9.798 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.168 -1.173 -8.567 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.455 -1.672 -7.046 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.368 -0.800 -8.806 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.118 0.495 -6.993 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.352 2.067 -6.741 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.394 1.200 -8.465 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.247 2.465 -7.574 1.00 0.00 H new ATOM 215 N GLY A 13 -4.934 -6.335 -5.950 1.00 0.00 N ATOM 216 CA GLY A 13 -5.798 -7.491 -5.825 1.00 0.00 C ATOM 217 C GLY A 13 -7.030 -7.203 -5.001 1.00 0.00 C ATOM 218 O GLY A 13 -8.139 -7.135 -5.530 1.00 0.00 O ATOM 0 H GLY A 13 -4.183 -6.286 -5.262 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.098 -7.826 -6.818 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.242 -8.309 -5.368 1.00 0.00 H new ATOM 222 N VAL A 14 -6.839 -7.021 -3.707 1.00 0.00 N ATOM 223 CA VAL A 14 -7.951 -6.752 -2.815 1.00 0.00 C ATOM 224 C VAL A 14 -7.795 -5.376 -2.184 1.00 0.00 C ATOM 225 O VAL A 14 -6.929 -4.595 -2.592 1.00 0.00 O ATOM 226 CB VAL A 14 -8.082 -7.826 -1.706 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.238 -9.211 -2.310 1.00 0.00 C ATOM 228 CG2 VAL A 14 -6.888 -7.796 -0.769 1.00 0.00 C ATOM 0 H VAL A 14 -5.927 -7.054 -3.252 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.862 -6.782 -3.413 1.00 0.00 H new ATOM 0 HB VAL A 14 -8.977 -7.594 -1.128 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.328 -9.948 -1.512 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.133 -9.238 -2.932 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.365 -9.442 -2.920 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.008 -8.561 -0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -5.977 -7.990 -1.335 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.820 -6.816 -0.297 1.00 0.00 H new ATOM 238 N ASP A 15 -8.633 -5.086 -1.202 1.00 0.00 N ATOM 239 CA ASP A 15 -8.602 -3.805 -0.511 1.00 0.00 C ATOM 240 C ASP A 15 -7.263 -3.570 0.184 1.00 0.00 C ATOM 241 O ASP A 15 -6.613 -4.502 0.663 1.00 0.00 O ATOM 242 CB ASP A 15 -9.743 -3.717 0.509 1.00 0.00 C ATOM 243 CG ASP A 15 -9.647 -4.766 1.601 1.00 0.00 C ATOM 244 OD1 ASP A 15 -10.196 -5.874 1.417 1.00 0.00 O ATOM 245 OD2 ASP A 15 -9.043 -4.483 2.654 1.00 0.00 O1- ATOM 0 H ASP A 15 -9.350 -5.727 -0.862 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.732 -3.027 -1.263 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.740 -2.726 0.964 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.695 -3.827 -0.010 1.00 0.00 H new ATOM 250 N GLY A 16 -6.849 -2.315 0.213 1.00 0.00 N ATOM 251 CA GLY A 16 -5.639 -1.935 0.906 1.00 0.00 C ATOM 252 C GLY A 16 -5.944 -1.487 2.314 1.00 0.00 C ATOM 253 O GLY A 16 -5.848 -0.302 2.638 1.00 0.00 O ATOM 0 H GLY A 16 -7.338 -1.542 -0.238 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.949 -2.778 0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.142 -1.131 0.364 1.00 0.00 H new ATOM 257 N LYS A 17 -6.340 -2.442 3.139 1.00 0.00 N ATOM 258 CA LYS A 17 -6.730 -2.168 4.518 1.00 0.00 C ATOM 259 C LYS A 17 -5.579 -1.583 5.331 1.00 0.00 C ATOM 260 O LYS A 17 -5.794 -0.786 6.247 1.00 0.00 O ATOM 261 CB LYS A 17 -7.245 -3.441 5.177 1.00 0.00 C ATOM 262 CG LYS A 17 -6.470 -4.683 4.779 1.00 0.00 C ATOM 263 CD LYS A 17 -6.807 -5.853 5.679 1.00 0.00 C ATOM 264 CE LYS A 17 -8.267 -6.268 5.549 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.632 -6.612 4.149 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.401 -3.426 2.876 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.525 -1.423 4.494 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.199 -3.325 6.260 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.294 -3.577 4.915 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.697 -4.940 3.744 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.400 -4.479 4.829 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.166 -6.699 5.430 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.596 -5.587 6.715 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.457 -7.126 6.193 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.906 -5.458 5.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.609 -6.969 4.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.557 -5.764 3.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.986 -7.345 3.792 1.00 0.00 H new ATOM 279 N TYR A 18 -4.364 -1.970 4.988 1.00 0.00 N ATOM 280 CA TYR A 18 -3.183 -1.492 5.686 1.00 0.00 C ATOM 281 C TYR A 18 -2.512 -0.381 4.882 1.00 0.00 C ATOM 282 O TYR A 18 -2.601 -0.354 3.652 1.00 0.00 O ATOM 283 CB TYR A 18 -2.206 -2.646 5.924 1.00 0.00 C ATOM 284 CG TYR A 18 -2.541 -3.528 7.105 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.729 -4.242 7.155 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.653 -3.662 8.165 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.026 -5.060 8.225 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.944 -4.476 9.240 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.131 -5.174 9.264 1.00 0.00 C ATOM 290 OH TYR A 18 -3.422 -5.992 10.332 1.00 0.00 O ATOM 0 H TYR A 18 -4.168 -2.618 4.225 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.484 -1.089 6.653 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.170 -3.263 5.026 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.207 -2.234 6.068 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.434 -4.156 6.342 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.719 -3.120 8.147 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.956 -5.608 8.247 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.245 -4.565 10.058 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.686 -5.961 10.978 1.00 0.00 H new ATOM 300 N LYS A 19 -1.849 0.537 5.568 1.00 0.00 N ATOM 301 CA LYS A 19 -1.193 1.651 4.898 1.00 0.00 C ATOM 302 C LYS A 19 0.195 1.885 5.486 1.00 0.00 C ATOM 303 O LYS A 19 0.420 1.664 6.678 1.00 0.00 O ATOM 304 CB LYS A 19 -2.054 2.916 5.020 1.00 0.00 C ATOM 305 CG LYS A 19 -1.652 4.045 4.078 1.00 0.00 C ATOM 306 CD LYS A 19 -0.668 5.014 4.719 1.00 0.00 C ATOM 307 CE LYS A 19 -1.374 6.155 5.445 1.00 0.00 C ATOM 308 NZ LYS A 19 -2.274 5.683 6.531 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.751 0.534 6.583 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.077 1.408 3.842 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.094 2.653 4.829 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.001 3.279 6.046 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.207 3.622 3.178 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.543 4.590 3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.035 4.474 5.423 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.012 5.425 3.951 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.627 6.828 5.866 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.954 6.733 4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.633 6.501 7.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.073 5.161 6.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.746 5.057 7.172 1.00 0.00 H new ATOM 322 N CYS A 20 1.123 2.316 4.640 1.00 0.00 N ATOM 323 CA CYS A 20 2.488 2.585 5.062 1.00 0.00 C ATOM 324 C CYS A 20 2.660 4.065 5.367 1.00 0.00 C ATOM 325 O CYS A 20 2.681 4.886 4.454 1.00 0.00 O ATOM 326 CB CYS A 20 3.473 2.174 3.968 1.00 0.00 C ATOM 327 SG CYS A 20 5.209 2.320 4.442 1.00 0.00 S ATOM 0 H CYS A 20 0.950 2.487 3.649 1.00 0.00 H new ATOM 0 HA CYS A 20 2.691 2.005 5.962 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.272 1.141 3.683 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.296 2.789 3.086 1.00 0.00 H new ATOM 0 HG CYS A 20 5.957 1.791 3.519 1.00 0.00 H new ATOM 332 N PRO A 21 2.800 4.423 6.650 1.00 0.00 N ATOM 333 CA PRO A 21 2.964 5.822 7.071 1.00 0.00 C ATOM 334 C PRO A 21 4.304 6.415 6.631 1.00 0.00 C ATOM 335 O PRO A 21 4.578 7.596 6.842 1.00 0.00 O ATOM 336 CB PRO A 21 2.894 5.741 8.600 1.00 0.00 C ATOM 337 CG PRO A 21 3.305 4.347 8.926 1.00 0.00 C ATOM 338 CD PRO A 21 2.799 3.496 7.796 1.00 0.00 C ATOM 0 HA PRO A 21 2.209 6.470 6.626 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.559 6.469 9.066 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.888 5.952 8.962 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.388 4.270 9.018 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.880 4.027 9.877 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.445 2.636 7.619 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.801 3.108 8.000 1.00 0.00 H new ATOM 346 N LYS A 22 5.137 5.587 6.020 1.00 0.00 N ATOM 347 CA LYS A 22 6.451 6.025 5.582 1.00 0.00 C ATOM 348 C LYS A 22 6.393 6.594 4.172 1.00 0.00 C ATOM 349 O LYS A 22 6.676 7.773 3.961 1.00 0.00 O ATOM 350 CB LYS A 22 7.444 4.864 5.646 1.00 0.00 C ATOM 351 CG LYS A 22 7.547 4.235 7.024 1.00 0.00 C ATOM 352 CD LYS A 22 7.957 5.262 8.067 1.00 0.00 C ATOM 353 CE LYS A 22 8.022 4.663 9.459 1.00 0.00 C ATOM 354 NZ LYS A 22 8.388 5.681 10.477 1.00 0.00 N1+ ATOM 0 H LYS A 22 4.926 4.610 5.817 1.00 0.00 H new ATOM 0 HA LYS A 22 6.788 6.815 6.253 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.146 4.100 4.927 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.428 5.220 5.343 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.588 3.796 7.299 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.274 3.424 7.003 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.930 5.676 7.805 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.247 6.089 8.061 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.057 4.225 9.713 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.753 3.854 9.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.423 5.236 11.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.320 6.081 10.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.677 6.440 10.480 1.00 0.00 H new ATOM 368 N CYS A 23 6.005 5.764 3.214 1.00 0.00 N ATOM 369 CA CYS A 23 5.976 6.187 1.819 1.00 0.00 C ATOM 370 C CYS A 23 4.569 6.609 1.411 1.00 0.00 C ATOM 371 O CYS A 23 4.391 7.430 0.514 1.00 0.00 O ATOM 372 CB CYS A 23 6.489 5.070 0.905 1.00 0.00 C ATOM 373 SG CYS A 23 5.533 3.540 0.990 1.00 0.00 S ATOM 0 H CYS A 23 5.708 4.801 3.374 1.00 0.00 H new ATOM 0 HA CYS A 23 6.635 7.048 1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.487 5.429 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.525 4.852 1.164 1.00 0.00 H new ATOM 0 HG CYS A 23 5.449 3.149 2.227 1.00 0.00 H new ATOM 378 N GLY A 24 3.572 6.045 2.082 1.00 0.00 N ATOM 379 CA GLY A 24 2.196 6.411 1.816 1.00 0.00 C ATOM 380 C GLY A 24 1.500 5.396 0.941 1.00 0.00 C ATOM 381 O GLY A 24 0.462 5.683 0.344 1.00 0.00 O ATOM 0 H GLY A 24 3.694 5.339 2.808 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.658 6.507 2.759 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.168 7.387 1.332 1.00 0.00 H new ATOM 385 N VAL A 25 2.070 4.203 0.866 1.00 0.00 N ATOM 386 CA VAL A 25 1.526 3.157 0.020 1.00 0.00 C ATOM 387 C VAL A 25 0.420 2.392 0.742 1.00 0.00 C ATOM 388 O VAL A 25 0.368 2.360 1.975 1.00 0.00 O ATOM 389 CB VAL A 25 2.630 2.175 -0.435 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.990 1.189 0.666 1.00 0.00 C ATOM 391 CG2 VAL A 25 2.222 1.446 -1.702 1.00 0.00 C ATOM 0 H VAL A 25 2.909 3.937 1.382 1.00 0.00 H new ATOM 0 HA VAL A 25 1.104 3.638 -0.862 1.00 0.00 H new ATOM 0 HB VAL A 25 3.521 2.764 -0.654 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.769 0.515 0.310 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.352 1.734 1.538 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.107 0.611 0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.016 0.762 -2.000 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.307 0.882 -1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.049 2.170 -2.498 1.00 0.00 H new ATOM 401 N ARG A 26 -0.458 1.793 -0.038 1.00 0.00 N ATOM 402 CA ARG A 26 -1.546 0.985 0.484 1.00 0.00 C ATOM 403 C ARG A 26 -1.324 -0.476 0.132 1.00 0.00 C ATOM 404 O ARG A 26 -1.086 -0.812 -1.028 1.00 0.00 O ATOM 405 CB ARG A 26 -2.885 1.442 -0.101 1.00 0.00 C ATOM 406 CG ARG A 26 -3.465 2.675 0.566 1.00 0.00 C ATOM 407 CD ARG A 26 -3.979 2.347 1.955 1.00 0.00 C ATOM 408 NE ARG A 26 -4.625 3.494 2.584 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.406 3.412 3.660 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.696 2.227 4.187 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -5.912 4.513 4.196 1.00 0.00 N ATOM 0 H ARG A 26 -0.438 1.852 -1.056 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.569 1.104 1.567 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.754 1.645 -1.164 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.603 0.626 -0.018 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.703 3.452 0.630 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.277 3.074 -0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.687 1.521 1.894 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.150 2.011 2.578 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.469 4.415 2.175 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.320 1.377 3.768 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.294 2.168 5.011 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.703 5.423 3.785 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.510 4.451 5.020 1.00 0.00 H new ATOM 425 N TYR A 27 -1.404 -1.341 1.122 1.00 0.00 N ATOM 426 CA TYR A 27 -1.263 -2.766 0.884 1.00 0.00 C ATOM 427 C TYR A 27 -2.366 -3.554 1.560 1.00 0.00 C ATOM 428 O TYR A 27 -2.923 -3.152 2.580 1.00 0.00 O ATOM 429 CB TYR A 27 0.107 -3.298 1.322 1.00 0.00 C ATOM 430 CG TYR A 27 0.793 -2.491 2.397 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.170 -2.240 3.606 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.070 -1.984 2.198 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.799 -1.506 4.588 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.702 -1.251 3.178 1.00 0.00 C ATOM 435 CZ TYR A 27 2.057 -1.017 4.371 1.00 0.00 C ATOM 436 OH TYR A 27 2.677 -0.298 5.359 1.00 0.00 O ATOM 0 H TYR A 27 -1.565 -1.085 2.096 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.345 -2.904 -0.194 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.015 -4.321 1.679 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.759 -3.341 0.449 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.824 -2.625 3.783 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.575 -2.167 1.261 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.299 -1.318 5.527 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.696 -0.863 3.012 1.00 0.00 H new ATOM 0 HH TYR A 27 3.135 -0.911 5.971 1.00 0.00 H new ATOM 446 N CYS A 28 -2.669 -4.681 0.946 1.00 0.00 N ATOM 447 CA CYS A 28 -3.737 -5.554 1.378 1.00 0.00 C ATOM 448 C CYS A 28 -3.364 -6.297 2.653 1.00 0.00 C ATOM 449 O CYS A 28 -4.237 -6.692 3.424 1.00 0.00 O ATOM 450 CB CYS A 28 -4.050 -6.550 0.260 1.00 0.00 C ATOM 451 SG CYS A 28 -2.637 -7.573 -0.244 1.00 0.00 S ATOM 0 H CYS A 28 -2.172 -5.019 0.122 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.617 -4.949 1.595 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.859 -7.203 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.415 -6.001 -0.608 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.475 -7.486 -1.531 1.00 0.00 H new ATOM 456 N SER A 29 -2.066 -6.478 2.871 1.00 0.00 N ATOM 457 CA SER A 29 -1.586 -7.237 4.014 1.00 0.00 C ATOM 458 C SER A 29 -0.067 -7.213 4.084 1.00 0.00 C ATOM 459 O SER A 29 0.585 -6.478 3.335 1.00 0.00 O ATOM 460 CB SER A 29 -2.067 -8.687 3.920 1.00 0.00 C ATOM 461 OG SER A 29 -1.669 -9.270 2.689 1.00 0.00 O ATOM 0 H SER A 29 -1.330 -6.108 2.270 1.00 0.00 H new ATOM 0 HA SER A 29 -1.985 -6.776 4.917 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.660 -9.265 4.750 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.153 -8.722 4.010 1.00 0.00 H new ATOM 0 HG SER A 29 -2.084 -8.783 1.947 1.00 0.00 H new ATOM 467 N LEU A 30 0.491 -8.033 4.966 1.00 0.00 N ATOM 468 CA LEU A 30 1.934 -8.171 5.084 1.00 0.00 C ATOM 469 C LEU A 30 2.544 -8.722 3.802 1.00 0.00 C ATOM 470 O LEU A 30 3.730 -8.515 3.537 1.00 0.00 O ATOM 471 CB LEU A 30 2.294 -9.084 6.254 1.00 0.00 C ATOM 472 CG LEU A 30 2.206 -8.440 7.639 1.00 0.00 C ATOM 473 CD1 LEU A 30 2.479 -9.471 8.720 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.187 -7.280 7.756 1.00 0.00 C ATOM 0 H LEU A 30 -0.040 -8.616 5.614 1.00 0.00 H new ATOM 0 HA LEU A 30 2.343 -7.177 5.264 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.634 -9.951 6.233 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.309 -9.452 6.107 1.00 0.00 H new ATOM 0 HG LEU A 30 1.196 -8.052 7.773 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.413 -8.997 9.700 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.742 -10.272 8.653 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.478 -9.885 8.584 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.109 -6.836 8.748 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.202 -7.645 7.601 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.953 -6.528 7.002 1.00 0.00 H new ATOM 486 N LYS A 31 1.721 -9.393 2.999 1.00 0.00 N ATOM 487 CA LYS A 31 2.187 -10.008 1.759 1.00 0.00 C ATOM 488 C LYS A 31 2.778 -8.954 0.825 1.00 0.00 C ATOM 489 O LYS A 31 3.718 -9.221 0.073 1.00 0.00 O ATOM 490 CB LYS A 31 1.036 -10.727 1.053 1.00 0.00 C ATOM 491 CG LYS A 31 0.307 -11.744 1.919 1.00 0.00 C ATOM 492 CD LYS A 31 1.212 -12.889 2.340 1.00 0.00 C ATOM 493 CE LYS A 31 0.437 -13.938 3.118 1.00 0.00 C ATOM 494 NZ LYS A 31 1.312 -15.033 3.607 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.727 -9.525 3.186 1.00 0.00 H new ATOM 0 HA LYS A 31 2.961 -10.733 2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.319 -9.984 0.704 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.426 -11.233 0.170 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.086 -11.248 2.806 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.547 -12.141 1.370 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.662 -13.344 1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.028 -12.506 2.953 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.060 -13.466 3.966 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.344 -14.356 2.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.741 -15.726 4.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.767 -15.502 2.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.042 -14.640 4.234 1.00 0.00 H new ATOM 508 N CYS A 32 2.218 -7.755 0.881 1.00 0.00 N ATOM 509 CA CYS A 32 2.707 -6.648 0.080 1.00 0.00 C ATOM 510 C CYS A 32 3.460 -5.641 0.950 1.00 0.00 C ATOM 511 O CYS A 32 4.265 -4.858 0.452 1.00 0.00 O ATOM 512 CB CYS A 32 1.542 -5.981 -0.653 1.00 0.00 C ATOM 513 SG CYS A 32 0.754 -7.050 -1.879 1.00 0.00 S ATOM 0 H CYS A 32 1.422 -7.525 1.476 1.00 0.00 H new ATOM 0 HA CYS A 32 3.408 -7.032 -0.662 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.796 -5.667 0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.903 -5.079 -1.147 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.449 -7.348 -1.486 1.00 0.00 H new ATOM 518 N TYR A 33 3.199 -5.680 2.253 1.00 0.00 N ATOM 519 CA TYR A 33 3.884 -4.805 3.201 1.00 0.00 C ATOM 520 C TYR A 33 5.383 -5.089 3.180 1.00 0.00 C ATOM 521 O TYR A 33 6.193 -4.210 2.896 1.00 0.00 O ATOM 522 CB TYR A 33 3.333 -5.023 4.620 1.00 0.00 C ATOM 523 CG TYR A 33 3.667 -3.923 5.611 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.672 -3.000 5.354 1.00 0.00 C ATOM 525 CD2 TYR A 33 2.962 -3.804 6.801 1.00 0.00 C ATOM 526 CE1 TYR A 33 4.967 -1.991 6.255 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.251 -2.802 7.707 1.00 0.00 C ATOM 528 CZ TYR A 33 4.254 -1.899 7.430 1.00 0.00 C ATOM 529 OH TYR A 33 4.543 -0.894 8.326 1.00 0.00 O ATOM 0 H TYR A 33 2.517 -6.309 2.678 1.00 0.00 H new ATOM 0 HA TYR A 33 3.711 -3.769 2.910 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.249 -5.123 4.562 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.720 -5.967 5.003 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.234 -3.070 4.434 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.173 -4.508 7.022 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.751 -1.281 6.038 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.693 -2.727 8.629 1.00 0.00 H new ATOM 0 HH TYR A 33 3.950 -0.968 9.103 1.00 0.00 H new ATOM 539 N LYS A 34 5.738 -6.332 3.460 1.00 0.00 N ATOM 540 CA LYS A 34 7.137 -6.728 3.542 1.00 0.00 C ATOM 541 C LYS A 34 7.669 -7.130 2.170 1.00 0.00 C ATOM 542 O LYS A 34 8.271 -8.193 2.002 1.00 0.00 O ATOM 543 CB LYS A 34 7.302 -7.869 4.546 1.00 0.00 C ATOM 544 CG LYS A 34 6.870 -7.492 5.955 1.00 0.00 C ATOM 545 CD LYS A 34 7.158 -8.594 6.972 1.00 0.00 C ATOM 546 CE LYS A 34 6.205 -9.782 6.856 1.00 0.00 C ATOM 547 NZ LYS A 34 6.493 -10.645 5.677 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.075 -7.088 3.635 1.00 0.00 H new ATOM 0 HA LYS A 34 7.720 -5.874 3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.719 -8.727 4.211 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.346 -8.181 4.564 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.385 -6.580 6.257 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.803 -7.271 5.957 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.182 -8.943 6.840 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.090 -8.179 7.977 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.269 -10.382 7.763 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.181 -9.414 6.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.447 -11.645 5.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.789 -10.463 4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.444 -10.431 5.314 1.00 0.00 H new ATOM 561 N ASP A 35 7.431 -6.272 1.193 1.00 0.00 N ATOM 562 CA ASP A 35 7.913 -6.475 -0.154 1.00 0.00 C ATOM 563 C ASP A 35 8.978 -5.436 -0.474 1.00 0.00 C ATOM 564 O ASP A 35 8.918 -4.311 0.017 1.00 0.00 O ATOM 565 CB ASP A 35 6.746 -6.375 -1.137 1.00 0.00 C ATOM 566 CG ASP A 35 7.191 -6.421 -2.578 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.502 -5.355 -3.130 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.238 -7.524 -3.164 1.00 0.00 O ATOM 0 H ASP A 35 6.895 -5.413 1.317 1.00 0.00 H new ATOM 0 HA ASP A 35 8.356 -7.467 -0.242 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.049 -7.192 -0.950 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.204 -5.446 -0.958 1.00 0.00 H new ATOM 573 N ALA A 36 9.964 -5.821 -1.264 1.00 0.00 N ATOM 574 CA ALA A 36 11.033 -4.911 -1.646 1.00 0.00 C ATOM 575 C ALA A 36 11.188 -4.850 -3.161 1.00 0.00 C ATOM 576 O ALA A 36 12.254 -4.523 -3.679 1.00 0.00 O ATOM 577 CB ALA A 36 12.339 -5.336 -0.993 1.00 0.00 C ATOM 0 H ALA A 36 10.048 -6.759 -1.655 1.00 0.00 H new ATOM 0 HA ALA A 36 10.772 -3.912 -1.297 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.133 -4.648 -1.285 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.226 -5.320 0.091 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.596 -6.345 -1.316 1.00 0.00 H new ATOM 583 N ALA A 37 10.114 -5.160 -3.867 1.00 0.00 N ATOM 584 CA ALA A 37 10.129 -5.153 -5.323 1.00 0.00 C ATOM 585 C ALA A 37 9.156 -4.115 -5.863 1.00 0.00 C ATOM 586 O ALA A 37 9.460 -3.381 -6.805 1.00 0.00 O ATOM 587 CB ALA A 37 9.778 -6.533 -5.854 1.00 0.00 C ATOM 0 H ALA A 37 9.218 -5.421 -3.456 1.00 0.00 H new ATOM 0 HA ALA A 37 11.132 -4.890 -5.660 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.792 -6.518 -6.944 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.507 -7.258 -5.492 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.783 -6.814 -5.508 1.00 0.00 H new