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 174:sc= 0.459 USER MOD Set 1.2: A 23 CYS SG : rot -54:sc= -0.356 USER MOD Set 2.1: A 8 CYS SG : rot -17:sc= -2.19! USER MOD Set 2.2: A 11 CYS SG : rot -60:sc= 1.35 USER MOD Set 2.3: A 28 CYS SG : rot -126:sc= 0.651 USER MOD Set 2.4: A 32 CYS SG : rot 115:sc= 0.341 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 167:sc= 0.705 (180deg=0.302) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -156:sc= 0.643 (180deg=0.0894) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 98:sc= 0.919 USER MOD Single : A 29 SER OG : rot -102:sc= -0.0313 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+ 167:sc= -0.0453 (180deg=-0.269) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -9.936 1.776 -0.794 1.00 0.00 N ATOM 108 CA VAL A 6 -8.684 1.776 -1.493 1.00 0.00 C ATOM 109 C VAL A 6 -8.238 0.353 -1.786 1.00 0.00 C ATOM 110 O VAL A 6 -8.545 -0.566 -1.032 1.00 0.00 O ATOM 111 CB VAL A 6 -7.629 2.522 -0.655 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.088 1.659 0.475 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.526 3.048 -1.541 1.00 0.00 C ATOM 0 HA VAL A 6 -8.804 2.290 -2.447 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.116 3.376 -0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.347 2.223 1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.906 1.370 1.135 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.623 0.765 0.059 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.789 3.572 -0.932 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.045 2.216 -2.056 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.946 3.736 -2.275 1.00 0.00 H new ATOM 123 N LYS A 7 -7.542 0.169 -2.890 1.00 0.00 N ATOM 124 CA LYS A 7 -7.059 -1.146 -3.273 1.00 0.00 C ATOM 125 C LYS A 7 -5.560 -1.233 -3.041 1.00 0.00 C ATOM 126 O LYS A 7 -4.867 -0.215 -3.049 1.00 0.00 O ATOM 127 CB LYS A 7 -7.370 -1.429 -4.743 1.00 0.00 C ATOM 128 CG LYS A 7 -8.826 -1.221 -5.126 1.00 0.00 C ATOM 129 CD LYS A 7 -9.737 -2.268 -4.508 1.00 0.00 C ATOM 130 CE LYS A 7 -9.565 -3.630 -5.165 1.00 0.00 C ATOM 131 NZ LYS A 7 -10.568 -4.613 -4.674 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.297 0.915 -3.541 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.566 -1.892 -2.660 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.748 -0.785 -5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.090 -2.458 -4.970 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.146 -0.229 -4.806 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.923 -1.253 -6.211 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.525 -2.350 -3.442 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -10.775 -1.948 -4.603 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.658 -3.526 -6.246 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.561 -4.005 -4.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.417 -5.528 -5.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.463 -4.732 -3.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.526 -4.268 -4.887 1.00 0.00 H new ATOM 145 N CYS A 8 -5.071 -2.446 -2.826 1.00 0.00 N ATOM 146 CA CYS A 8 -3.652 -2.677 -2.604 1.00 0.00 C ATOM 147 C CYS A 8 -2.839 -2.198 -3.800 1.00 0.00 C ATOM 148 O CYS A 8 -2.871 -2.820 -4.860 1.00 0.00 O ATOM 149 CB CYS A 8 -3.405 -4.166 -2.380 1.00 0.00 C ATOM 150 SG CYS A 8 -1.721 -4.596 -1.875 1.00 0.00 S ATOM 0 H CYS A 8 -5.642 -3.291 -2.801 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.340 -2.117 -1.723 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.099 -4.523 -1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.639 -4.700 -3.301 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.923 -3.604 -2.136 1.00 0.00 H new ATOM 155 N GLY A 9 -2.090 -1.120 -3.613 1.00 0.00 N ATOM 156 CA GLY A 9 -1.314 -0.540 -4.695 1.00 0.00 C ATOM 157 C GLY A 9 -0.059 -1.331 -5.005 1.00 0.00 C ATOM 158 O GLY A 9 0.865 -0.823 -5.638 1.00 0.00 O ATOM 0 H GLY A 9 -2.005 -0.631 -2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.933 -0.483 -5.590 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.039 0.481 -4.432 1.00 0.00 H new ATOM 162 N ILE A 10 -0.025 -2.576 -4.554 1.00 0.00 N ATOM 163 CA ILE A 10 1.139 -3.420 -4.738 1.00 0.00 C ATOM 164 C ILE A 10 0.790 -4.674 -5.541 1.00 0.00 C ATOM 165 O ILE A 10 1.588 -5.140 -6.349 1.00 0.00 O ATOM 166 CB ILE A 10 1.747 -3.820 -3.379 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.914 -2.572 -2.503 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.087 -4.510 -3.577 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.751 -2.795 -1.267 1.00 0.00 C ATOM 0 H ILE A 10 -0.795 -3.023 -4.056 1.00 0.00 H new ATOM 0 HA ILE A 10 1.876 -2.844 -5.298 1.00 0.00 H new ATOM 0 HB ILE A 10 1.074 -4.519 -2.882 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.369 -1.781 -3.099 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.928 -2.218 -2.202 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.501 -4.785 -2.607 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.949 -5.407 -4.180 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.773 -3.833 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.821 -1.865 -0.702 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.287 -3.562 -0.647 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.750 -3.119 -1.558 1.00 0.00 H new ATOM 181 N CYS A 11 -0.411 -5.215 -5.330 1.00 0.00 N ATOM 182 CA CYS A 11 -0.833 -6.405 -6.069 1.00 0.00 C ATOM 183 C CYS A 11 -2.157 -6.172 -6.793 1.00 0.00 C ATOM 184 O CYS A 11 -2.542 -6.945 -7.673 1.00 0.00 O ATOM 185 CB CYS A 11 -0.953 -7.621 -5.142 1.00 0.00 C ATOM 186 SG CYS A 11 -2.330 -7.541 -3.969 1.00 0.00 S ATOM 0 H CYS A 11 -1.097 -4.856 -4.666 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.063 -6.608 -6.814 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.064 -8.517 -5.752 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.023 -7.729 -4.584 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.187 -6.501 -3.202 1.00 0.00 H new ATOM 191 N ARG A 12 -2.844 -5.093 -6.403 1.00 0.00 N ATOM 192 CA ARG A 12 -4.135 -4.713 -6.984 1.00 0.00 C ATOM 193 C ARG A 12 -5.175 -5.812 -6.820 1.00 0.00 C ATOM 194 O ARG A 12 -6.098 -5.930 -7.622 1.00 0.00 O ATOM 195 CB ARG A 12 -3.998 -4.330 -8.464 1.00 0.00 C ATOM 196 CG ARG A 12 -3.274 -3.012 -8.694 1.00 0.00 C ATOM 197 CD ARG A 12 -1.773 -3.150 -8.517 1.00 0.00 C ATOM 198 NE ARG A 12 -1.085 -1.870 -8.655 1.00 0.00 N ATOM 199 CZ ARG A 12 0.206 -1.757 -8.966 1.00 0.00 C ATOM 200 NH1 ARG A 12 0.938 -2.843 -9.183 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 0.767 -0.559 -9.062 1.00 0.00 N ATOM 0 H ARG A 12 -2.519 -4.458 -5.674 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.478 -3.837 -6.433 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.463 -5.123 -8.987 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.992 -4.270 -8.907 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.489 -2.651 -9.700 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.654 -2.263 -7.999 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.561 -3.571 -7.534 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.384 -3.852 -9.255 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.622 -1.016 -8.505 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.513 -3.767 -9.112 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.926 -2.753 -9.421 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.210 0.280 -8.898 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.755 -0.476 -9.300 1.00 0.00 H new ATOM 215 N GLY A 13 -5.033 -6.600 -5.765 1.00 0.00 N ATOM 216 CA GLY A 13 -5.974 -7.667 -5.515 1.00 0.00 C ATOM 217 C GLY A 13 -7.195 -7.173 -4.774 1.00 0.00 C ATOM 218 O GLY A 13 -8.244 -6.938 -5.372 1.00 0.00 O ATOM 0 H GLY A 13 -4.283 -6.518 -5.079 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.279 -8.113 -6.462 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.489 -8.452 -4.935 1.00 0.00 H new ATOM 222 N VAL A 14 -7.049 -6.980 -3.475 1.00 0.00 N ATOM 223 CA VAL A 14 -8.160 -6.560 -2.644 1.00 0.00 C ATOM 224 C VAL A 14 -7.901 -5.173 -2.073 1.00 0.00 C ATOM 225 O VAL A 14 -6.947 -4.500 -2.479 1.00 0.00 O ATOM 226 CB VAL A 14 -8.415 -7.559 -1.493 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.672 -8.950 -2.045 1.00 0.00 C ATOM 228 CG2 VAL A 14 -7.244 -7.584 -0.524 1.00 0.00 C ATOM 0 H VAL A 14 -6.170 -7.108 -2.974 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.049 -6.531 -3.274 1.00 0.00 H new ATOM 0 HB VAL A 14 -9.300 -7.229 -0.949 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.850 -9.641 -1.221 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.547 -8.928 -2.695 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.804 -9.281 -2.616 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.449 -8.295 0.276 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.340 -7.885 -1.054 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.102 -6.590 -0.099 1.00 0.00 H new ATOM 238 N ASP A 15 -8.756 -4.746 -1.157 1.00 0.00 N ATOM 239 CA ASP A 15 -8.598 -3.463 -0.491 1.00 0.00 C ATOM 240 C ASP A 15 -7.256 -3.370 0.228 1.00 0.00 C ATOM 241 O ASP A 15 -6.737 -4.358 0.756 1.00 0.00 O ATOM 242 CB ASP A 15 -9.739 -3.235 0.507 1.00 0.00 C ATOM 243 CG ASP A 15 -9.784 -4.278 1.610 1.00 0.00 C ATOM 244 OD1 ASP A 15 -10.351 -5.367 1.381 1.00 0.00 O ATOM 245 OD2 ASP A 15 -9.270 -4.011 2.718 1.00 0.00 O1- ATOM 0 H ASP A 15 -9.574 -5.275 -0.856 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.629 -2.688 -1.257 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.630 -2.247 0.954 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.688 -3.240 -0.028 1.00 0.00 H new ATOM 250 N GLY A 16 -6.688 -2.177 0.215 1.00 0.00 N ATOM 251 CA GLY A 16 -5.465 -1.926 0.943 1.00 0.00 C ATOM 252 C GLY A 16 -5.752 -1.534 2.373 1.00 0.00 C ATOM 253 O GLY A 16 -5.542 -0.389 2.766 1.00 0.00 O ATOM 0 H GLY A 16 -7.056 -1.371 -0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.839 -2.818 0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.902 -1.132 0.451 1.00 0.00 H new ATOM 257 N LYS A 17 -6.249 -2.492 3.139 1.00 0.00 N ATOM 258 CA LYS A 17 -6.643 -2.264 4.526 1.00 0.00 C ATOM 259 C LYS A 17 -5.482 -1.761 5.381 1.00 0.00 C ATOM 260 O LYS A 17 -5.674 -0.953 6.289 1.00 0.00 O ATOM 261 CB LYS A 17 -7.209 -3.548 5.114 1.00 0.00 C ATOM 262 CG LYS A 17 -6.440 -4.786 4.696 1.00 0.00 C ATOM 263 CD LYS A 17 -6.896 -6.005 5.466 1.00 0.00 C ATOM 264 CE LYS A 17 -8.351 -6.355 5.174 1.00 0.00 C ATOM 265 NZ LYS A 17 -8.601 -6.569 3.722 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.392 -3.450 2.820 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.406 -1.486 4.530 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.204 -3.475 6.202 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.249 -3.653 4.806 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.575 -4.957 3.628 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.374 -4.627 4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.261 -6.853 5.211 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.774 -5.826 6.534 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.623 -7.256 5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.995 -5.554 5.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.532 -7.014 3.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.582 -5.654 3.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.863 -7.189 3.330 1.00 0.00 H new ATOM 279 N TYR A 18 -4.283 -2.229 5.081 1.00 0.00 N ATOM 280 CA TYR A 18 -3.098 -1.830 5.824 1.00 0.00 C ATOM 281 C TYR A 18 -2.411 -0.668 5.106 1.00 0.00 C ATOM 282 O TYR A 18 -2.446 -0.583 3.876 1.00 0.00 O ATOM 283 CB TYR A 18 -2.147 -3.026 5.979 1.00 0.00 C ATOM 284 CG TYR A 18 -2.540 -4.015 7.060 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.852 -4.450 7.200 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.587 -4.528 7.932 1.00 0.00 C ATOM 287 CE1 TYR A 18 -4.203 -5.361 8.177 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.932 -5.438 8.913 1.00 0.00 C ATOM 289 CZ TYR A 18 -3.241 -5.852 9.031 1.00 0.00 C ATOM 290 OH TYR A 18 -3.588 -6.762 10.004 1.00 0.00 O ATOM 0 H TYR A 18 -4.103 -2.889 4.324 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.386 -1.498 6.821 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.091 -3.553 5.027 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.147 -2.651 6.195 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.611 -4.069 6.533 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.559 -4.210 7.841 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.228 -5.687 8.271 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.179 -5.823 9.584 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.792 -7.008 10.520 1.00 0.00 H new ATOM 300 N LYS A 19 -1.799 0.234 5.862 1.00 0.00 N ATOM 301 CA LYS A 19 -1.218 1.436 5.276 1.00 0.00 C ATOM 302 C LYS A 19 0.220 1.624 5.743 1.00 0.00 C ATOM 303 O LYS A 19 0.566 1.280 6.872 1.00 0.00 O ATOM 304 CB LYS A 19 -2.077 2.652 5.657 1.00 0.00 C ATOM 305 CG LYS A 19 -1.905 3.887 4.772 1.00 0.00 C ATOM 306 CD LYS A 19 -0.696 4.726 5.154 1.00 0.00 C ATOM 307 CE LYS A 19 -0.893 6.192 4.792 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.365 6.379 3.391 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.692 0.158 6.874 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.203 1.334 4.191 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.125 2.355 5.635 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.846 2.929 6.685 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.809 3.572 3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.803 4.502 4.837 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.514 4.637 6.225 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.189 4.341 4.647 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.615 6.638 5.477 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.048 6.726 4.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.104 7.330 3.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.922 5.666 2.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.399 6.272 3.356 1.00 0.00 H new ATOM 322 N CYS A 20 1.051 2.163 4.861 1.00 0.00 N ATOM 323 CA CYS A 20 2.445 2.431 5.183 1.00 0.00 C ATOM 324 C CYS A 20 2.618 3.892 5.561 1.00 0.00 C ATOM 325 O CYS A 20 2.574 4.763 4.696 1.00 0.00 O ATOM 326 CB CYS A 20 3.354 2.097 4.002 1.00 0.00 C ATOM 327 SG CYS A 20 5.115 2.190 4.392 1.00 0.00 S ATOM 0 H CYS A 20 0.781 2.424 3.913 1.00 0.00 H new ATOM 0 HA CYS A 20 2.726 1.799 6.026 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.122 1.092 3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.136 2.781 3.182 1.00 0.00 H new ATOM 0 HG CYS A 20 5.807 1.769 3.376 1.00 0.00 H new ATOM 332 N PRO A 21 2.821 4.181 6.851 1.00 0.00 N ATOM 333 CA PRO A 21 2.956 5.559 7.342 1.00 0.00 C ATOM 334 C PRO A 21 4.228 6.249 6.851 1.00 0.00 C ATOM 335 O PRO A 21 4.424 7.440 7.081 1.00 0.00 O ATOM 336 CB PRO A 21 2.995 5.393 8.862 1.00 0.00 C ATOM 337 CG PRO A 21 3.473 3.999 9.080 1.00 0.00 C ATOM 338 CD PRO A 21 2.918 3.194 7.940 1.00 0.00 C ATOM 0 HA PRO A 21 2.143 6.190 6.983 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.666 6.118 9.322 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.010 5.547 9.302 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.562 3.957 9.095 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.126 3.612 10.038 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.574 2.365 7.675 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.946 2.766 8.184 1.00 0.00 H new ATOM 346 N LYS A 22 5.088 5.502 6.178 1.00 0.00 N ATOM 347 CA LYS A 22 6.334 6.054 5.666 1.00 0.00 C ATOM 348 C LYS A 22 6.131 6.680 4.291 1.00 0.00 C ATOM 349 O LYS A 22 6.288 7.888 4.118 1.00 0.00 O ATOM 350 CB LYS A 22 7.404 4.968 5.584 1.00 0.00 C ATOM 351 CG LYS A 22 7.693 4.292 6.909 1.00 0.00 C ATOM 352 CD LYS A 22 8.185 5.292 7.939 1.00 0.00 C ATOM 353 CE LYS A 22 8.691 4.606 9.197 1.00 0.00 C ATOM 354 NZ LYS A 22 9.279 5.579 10.158 1.00 0.00 N1+ ATOM 0 H LYS A 22 4.947 4.513 5.973 1.00 0.00 H new ATOM 0 HA LYS A 22 6.663 6.831 6.356 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.088 4.214 4.863 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.326 5.407 5.202 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.790 3.803 7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.442 3.513 6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.984 5.894 7.507 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.376 5.975 8.198 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.870 4.073 9.676 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.441 3.862 8.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.613 5.073 11.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.079 6.070 9.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.557 6.275 10.434 1.00 0.00 H new ATOM 368 N CYS A 23 5.764 5.855 3.320 1.00 0.00 N ATOM 369 CA CYS A 23 5.623 6.322 1.945 1.00 0.00 C ATOM 370 C CYS A 23 4.179 6.716 1.668 1.00 0.00 C ATOM 371 O CYS A 23 3.907 7.608 0.863 1.00 0.00 O ATOM 372 CB CYS A 23 6.091 5.249 0.954 1.00 0.00 C ATOM 373 SG CYS A 23 5.173 3.693 1.042 1.00 0.00 S ATOM 0 H CYS A 23 5.559 4.865 3.456 1.00 0.00 H new ATOM 0 HA CYS A 23 6.254 7.201 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.010 5.647 -0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.147 5.044 1.132 1.00 0.00 H new ATOM 0 HG CYS A 23 5.190 3.247 2.263 1.00 0.00 H new ATOM 378 N GLY A 24 3.261 6.050 2.350 1.00 0.00 N ATOM 379 CA GLY A 24 1.857 6.351 2.196 1.00 0.00 C ATOM 380 C GLY A 24 1.136 5.296 1.392 1.00 0.00 C ATOM 381 O GLY A 24 -0.042 5.451 1.072 1.00 0.00 O ATOM 0 H GLY A 24 3.467 5.301 3.012 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.395 6.436 3.179 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.745 7.319 1.707 1.00 0.00 H new ATOM 385 N VAL A 25 1.828 4.204 1.098 1.00 0.00 N ATOM 386 CA VAL A 25 1.286 3.182 0.221 1.00 0.00 C ATOM 387 C VAL A 25 0.218 2.359 0.935 1.00 0.00 C ATOM 388 O VAL A 25 0.181 2.298 2.169 1.00 0.00 O ATOM 389 CB VAL A 25 2.393 2.245 -0.318 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.788 1.195 0.709 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.964 1.590 -1.619 1.00 0.00 C ATOM 0 H VAL A 25 2.763 4.006 1.454 1.00 0.00 H new ATOM 0 HA VAL A 25 0.831 3.698 -0.625 1.00 0.00 H new ATOM 0 HB VAL A 25 3.271 2.859 -0.516 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.567 0.556 0.294 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.162 1.687 1.607 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.918 0.589 0.963 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.760 0.936 -1.977 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.061 1.004 -1.451 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.763 2.359 -2.365 1.00 0.00 H new ATOM 401 N ARG A 26 -0.646 1.745 0.149 1.00 0.00 N ATOM 402 CA ARG A 26 -1.703 0.895 0.664 1.00 0.00 C ATOM 403 C ARG A 26 -1.488 -0.545 0.229 1.00 0.00 C ATOM 404 O ARG A 26 -1.344 -0.830 -0.961 1.00 0.00 O ATOM 405 CB ARG A 26 -3.063 1.383 0.169 1.00 0.00 C ATOM 406 CG ARG A 26 -3.608 2.565 0.948 1.00 0.00 C ATOM 407 CD ARG A 26 -3.965 2.159 2.364 1.00 0.00 C ATOM 408 NE ARG A 26 -4.689 3.205 3.080 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.473 2.974 4.131 1.00 0.00 C ATOM 410 NH1 ARG A 26 -5.678 1.731 4.548 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.069 3.982 4.753 1.00 0.00 N ATOM 0 H ARG A 26 -0.635 1.822 -0.868 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.680 0.943 1.753 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.979 1.660 -0.882 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.777 0.561 0.226 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.867 3.364 0.970 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.490 2.962 0.445 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.573 1.254 2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.053 1.914 2.909 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.589 4.167 2.757 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.235 0.951 4.063 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.279 1.556 5.353 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.928 4.938 4.427 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.669 3.801 5.558 1.00 0.00 H new ATOM 425 N TYR A 27 -1.463 -1.448 1.191 1.00 0.00 N ATOM 426 CA TYR A 27 -1.313 -2.862 0.896 1.00 0.00 C ATOM 427 C TYR A 27 -2.400 -3.675 1.569 1.00 0.00 C ATOM 428 O TYR A 27 -2.952 -3.290 2.599 1.00 0.00 O ATOM 429 CB TYR A 27 0.065 -3.396 1.300 1.00 0.00 C ATOM 430 CG TYR A 27 0.764 -2.606 2.380 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.169 -2.398 3.612 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.026 -2.072 2.162 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.811 -1.678 4.597 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.672 -1.353 3.144 1.00 0.00 C ATOM 435 CZ TYR A 27 2.057 -1.163 4.359 1.00 0.00 C ATOM 436 OH TYR A 27 2.692 -0.459 5.346 1.00 0.00 O ATOM 0 H TYR A 27 -1.545 -1.228 2.184 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.406 -2.967 -0.185 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.046 -4.426 1.639 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.703 -3.418 0.416 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.812 -2.806 3.805 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.509 -2.222 1.208 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.333 -1.521 5.553 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.654 -0.942 2.961 1.00 0.00 H new ATOM 0 HH TYR A 27 3.319 -1.048 5.816 1.00 0.00 H new ATOM 446 N CYS A 28 -2.692 -4.807 0.959 1.00 0.00 N ATOM 447 CA CYS A 28 -3.769 -5.670 1.395 1.00 0.00 C ATOM 448 C CYS A 28 -3.397 -6.427 2.666 1.00 0.00 C ATOM 449 O CYS A 28 -4.272 -6.903 3.386 1.00 0.00 O ATOM 450 CB CYS A 28 -4.116 -6.657 0.279 1.00 0.00 C ATOM 451 SG CYS A 28 -2.759 -7.764 -0.186 1.00 0.00 S ATOM 0 H CYS A 28 -2.186 -5.154 0.144 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.636 -5.049 1.620 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.968 -7.259 0.594 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.430 -6.096 -0.601 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.554 -7.685 -1.467 1.00 0.00 H new ATOM 456 N SER A 29 -2.099 -6.532 2.939 1.00 0.00 N ATOM 457 CA SER A 29 -1.627 -7.296 4.083 1.00 0.00 C ATOM 458 C SER A 29 -0.116 -7.156 4.238 1.00 0.00 C ATOM 459 O SER A 29 0.529 -6.439 3.464 1.00 0.00 O ATOM 460 CB SER A 29 -2.001 -8.778 3.912 1.00 0.00 C ATOM 461 OG SER A 29 -1.786 -9.518 5.099 1.00 0.00 O ATOM 0 H SER A 29 -1.361 -6.099 2.384 1.00 0.00 H new ATOM 0 HA SER A 29 -2.104 -6.905 4.982 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.048 -8.857 3.620 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.411 -9.210 3.103 1.00 0.00 H new ATOM 0 HG SER A 29 -0.955 -10.032 5.018 1.00 0.00 H new ATOM 467 N LEU A 30 0.443 -7.862 5.218 1.00 0.00 N ATOM 468 CA LEU A 30 1.882 -7.869 5.454 1.00 0.00 C ATOM 469 C LEU A 30 2.610 -8.455 4.251 1.00 0.00 C ATOM 470 O LEU A 30 3.776 -8.145 4.000 1.00 0.00 O ATOM 471 CB LEU A 30 2.205 -8.688 6.707 1.00 0.00 C ATOM 472 CG LEU A 30 3.668 -8.657 7.155 1.00 0.00 C ATOM 473 CD1 LEU A 30 4.056 -7.269 7.637 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.908 -9.683 8.247 1.00 0.00 C ATOM 0 H LEU A 30 -0.087 -8.443 5.868 1.00 0.00 H new ATOM 0 HA LEU A 30 2.216 -6.842 5.604 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.584 -8.326 7.527 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.921 -9.724 6.526 1.00 0.00 H new ATOM 0 HG LEU A 30 4.293 -8.907 6.298 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.100 -7.271 7.950 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.922 -6.552 6.827 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.425 -6.987 8.480 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.953 -9.649 8.555 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.270 -9.460 9.102 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.674 -10.678 7.869 1.00 0.00 H new ATOM 486 N LYS A 31 1.895 -9.287 3.498 1.00 0.00 N ATOM 487 CA LYS A 31 2.438 -9.923 2.305 1.00 0.00 C ATOM 488 C LYS A 31 3.049 -8.894 1.359 1.00 0.00 C ATOM 489 O LYS A 31 4.215 -9.000 0.982 1.00 0.00 O ATOM 490 CB LYS A 31 1.338 -10.707 1.587 1.00 0.00 C ATOM 491 CG LYS A 31 0.786 -11.863 2.407 1.00 0.00 C ATOM 492 CD LYS A 31 1.841 -12.931 2.656 1.00 0.00 C ATOM 493 CE LYS A 31 2.312 -13.568 1.359 1.00 0.00 C ATOM 494 NZ LYS A 31 3.307 -14.645 1.594 1.00 0.00 N1+ ATOM 0 H LYS A 31 0.927 -9.537 3.698 1.00 0.00 H new ATOM 0 HA LYS A 31 3.228 -10.607 2.614 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.523 -10.028 1.336 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.732 -11.094 0.647 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.416 -11.488 3.361 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.064 -12.305 1.887 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.692 -12.488 3.174 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.433 -13.700 3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.455 -13.978 0.825 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.751 -12.803 0.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.601 -15.051 0.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.137 -14.251 2.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.881 -15.389 2.183 1.00 0.00 H new ATOM 508 N CYS A 32 2.264 -7.890 1.001 1.00 0.00 N ATOM 509 CA CYS A 32 2.731 -6.846 0.102 1.00 0.00 C ATOM 510 C CYS A 32 3.492 -5.769 0.868 1.00 0.00 C ATOM 511 O CYS A 32 4.272 -5.016 0.288 1.00 0.00 O ATOM 512 CB CYS A 32 1.547 -6.250 -0.654 1.00 0.00 C ATOM 513 SG CYS A 32 0.700 -7.447 -1.706 1.00 0.00 S ATOM 0 H CYS A 32 1.301 -7.776 1.319 1.00 0.00 H new ATOM 0 HA CYS A 32 3.421 -7.284 -0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.836 -5.839 0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.897 -5.420 -1.268 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.509 -7.633 -1.266 1.00 0.00 H new ATOM 518 N TYR A 33 3.263 -5.711 2.175 1.00 0.00 N ATOM 519 CA TYR A 33 3.987 -4.794 3.048 1.00 0.00 C ATOM 520 C TYR A 33 5.486 -5.056 2.931 1.00 0.00 C ATOM 521 O TYR A 33 6.264 -4.164 2.593 1.00 0.00 O ATOM 522 CB TYR A 33 3.527 -4.993 4.500 1.00 0.00 C ATOM 523 CG TYR A 33 3.928 -3.896 5.470 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.894 -2.952 5.146 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.319 -3.804 6.714 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.242 -1.949 6.035 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.662 -2.808 7.607 1.00 0.00 C ATOM 528 CZ TYR A 33 4.622 -1.884 7.264 1.00 0.00 C ATOM 529 OH TYR A 33 4.961 -0.891 8.153 1.00 0.00 O ATOM 0 H TYR A 33 2.577 -6.292 2.656 1.00 0.00 H new ATOM 0 HA TYR A 33 3.781 -3.766 2.750 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.441 -5.083 4.509 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.928 -5.939 4.863 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.382 -3.001 4.184 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.563 -4.525 6.989 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.995 -1.222 5.767 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.178 -2.755 8.571 1.00 0.00 H new ATOM 0 HH TYR A 33 4.430 -0.989 8.971 1.00 0.00 H new ATOM 539 N LYS A 34 5.874 -6.295 3.185 1.00 0.00 N ATOM 540 CA LYS A 34 7.276 -6.683 3.151 1.00 0.00 C ATOM 541 C LYS A 34 7.701 -7.144 1.757 1.00 0.00 C ATOM 542 O LYS A 34 8.324 -8.195 1.593 1.00 0.00 O ATOM 543 CB LYS A 34 7.542 -7.780 4.181 1.00 0.00 C ATOM 544 CG LYS A 34 7.244 -7.349 5.608 1.00 0.00 C ATOM 545 CD LYS A 34 7.622 -8.422 6.617 1.00 0.00 C ATOM 546 CE LYS A 34 9.123 -8.678 6.642 1.00 0.00 C ATOM 547 NZ LYS A 34 9.890 -7.461 7.016 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.234 -7.054 3.418 1.00 0.00 H new ATOM 0 HA LYS A 34 7.872 -5.805 3.401 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.935 -8.652 3.938 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.585 -8.088 4.112 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.790 -6.432 5.832 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.183 -7.119 5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.289 -8.119 7.610 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.100 -9.348 6.374 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.343 -9.477 7.350 1.00 0.00 H new ATOM 0 HE3 LYS A 34 9.448 -9.024 5.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.872 -7.723 7.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.881 -6.788 6.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.455 -7.019 7.851 1.00 0.00 H new ATOM 561 N ASP A 35 7.337 -6.362 0.754 1.00 0.00 N ATOM 562 CA ASP A 35 7.804 -6.581 -0.604 1.00 0.00 C ATOM 563 C ASP A 35 8.757 -5.457 -0.982 1.00 0.00 C ATOM 564 O ASP A 35 8.470 -4.291 -0.729 1.00 0.00 O ATOM 565 CB ASP A 35 6.626 -6.628 -1.582 1.00 0.00 C ATOM 566 CG ASP A 35 7.062 -6.798 -3.024 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.421 -5.790 -3.659 1.00 0.00 O1- ATOM 568 OD2 ASP A 35 7.052 -7.945 -3.530 1.00 0.00 O ATOM 0 H ASP A 35 6.713 -5.562 0.858 1.00 0.00 H new ATOM 0 HA ASP A 35 8.322 -7.539 -0.657 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.966 -7.451 -1.308 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.046 -5.710 -1.489 1.00 0.00 H new ATOM 573 N ALA A 36 9.893 -5.800 -1.558 1.00 0.00 N ATOM 574 CA ALA A 36 10.883 -4.797 -1.927 1.00 0.00 C ATOM 575 C ALA A 36 11.048 -4.716 -3.438 1.00 0.00 C ATOM 576 O ALA A 36 12.098 -4.323 -3.941 1.00 0.00 O ATOM 577 CB ALA A 36 12.215 -5.097 -1.258 1.00 0.00 C ATOM 0 H ALA A 36 10.156 -6.760 -1.781 1.00 0.00 H new ATOM 0 HA ALA A 36 10.528 -3.827 -1.578 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.944 -4.339 -1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.088 -5.089 -0.175 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.569 -6.078 -1.575 1.00 0.00 H new ATOM 583 N ALA A 37 10.011 -5.101 -4.159 1.00 0.00 N ATOM 584 CA ALA A 37 10.023 -5.036 -5.612 1.00 0.00 C ATOM 585 C ALA A 37 9.039 -3.982 -6.088 1.00 0.00 C ATOM 586 O ALA A 37 9.342 -3.168 -6.959 1.00 0.00 O ATOM 587 CB ALA A 37 9.674 -6.393 -6.199 1.00 0.00 C ATOM 0 H ALA A 37 9.145 -5.464 -3.761 1.00 0.00 H new ATOM 0 HA ALA A 37 11.022 -4.761 -5.949 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.686 -6.333 -7.287 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.405 -7.131 -5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.681 -6.690 -5.863 1.00 0.00 H new