USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=12 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 74:sc= 0.556 USER MOD Set 1.2: A 23 CYS SG : rot -57:sc= -0.0163 USER MOD Set 2.1: A 8 CYS SG : rot 164:sc= -1.96! USER MOD Set 2.2: A 11 CYS SG : rot -59:sc= 1.28 USER MOD Set 2.3: A 28 CYS SG : rot -126:sc= 0.803 USER MOD Set 2.4: A 32 CYS SG : rot 116:sc= 0.285 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= 0.833 (180deg=0.757) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 101:sc= 0.868 USER MOD Single : A 29 SER OG : rot -8:sc= 0.957 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+ -178:sc= -0.115 (180deg=-0.122) USER MOD ----------------------------------------------------------------- ATOM 107 N VAL A 6 -10.044 1.705 -0.626 1.00 0.00 N ATOM 108 CA VAL A 6 -8.848 1.756 -1.418 1.00 0.00 C ATOM 109 C VAL A 6 -8.377 0.343 -1.726 1.00 0.00 C ATOM 110 O VAL A 6 -8.634 -0.584 -0.961 1.00 0.00 O ATOM 111 CB VAL A 6 -7.753 2.548 -0.674 1.00 0.00 C ATOM 112 CG1 VAL A 6 -7.093 1.715 0.413 1.00 0.00 C ATOM 113 CG2 VAL A 6 -6.733 3.086 -1.647 1.00 0.00 C ATOM 0 HA VAL A 6 -9.059 2.266 -2.358 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.233 3.393 -0.180 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.328 2.309 0.913 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.844 1.405 1.140 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.633 0.833 -0.033 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -5.969 3.642 -1.103 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.268 2.258 -2.182 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.224 3.748 -2.360 1.00 0.00 H new ATOM 123 N LYS A 7 -7.719 0.174 -2.853 1.00 0.00 N ATOM 124 CA LYS A 7 -7.214 -1.130 -3.238 1.00 0.00 C ATOM 125 C LYS A 7 -5.714 -1.174 -3.008 1.00 0.00 C ATOM 126 O LYS A 7 -5.051 -0.136 -2.989 1.00 0.00 O ATOM 127 CB LYS A 7 -7.531 -1.419 -4.706 1.00 0.00 C ATOM 128 CG LYS A 7 -8.979 -1.166 -5.079 1.00 0.00 C ATOM 129 CD LYS A 7 -9.916 -2.114 -4.351 1.00 0.00 C ATOM 130 CE LYS A 7 -11.354 -1.870 -4.756 1.00 0.00 C ATOM 131 NZ LYS A 7 -12.285 -2.825 -4.105 1.00 0.00 N1+ ATOM 0 H LYS A 7 -7.521 0.921 -3.519 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.699 -1.893 -2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.890 -0.802 -5.335 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.285 -2.458 -4.924 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.243 -0.136 -4.839 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.104 -1.284 -6.155 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.641 -3.145 -4.574 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.810 -1.981 -3.274 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.637 -0.851 -4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -11.445 -1.956 -5.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.259 -2.623 -4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -12.032 -3.796 -4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.218 -2.726 -3.072 1.00 0.00 H new ATOM 145 N CYS A 8 -5.191 -2.375 -2.807 1.00 0.00 N ATOM 146 CA CYS A 8 -3.769 -2.559 -2.583 1.00 0.00 C ATOM 147 C CYS A 8 -2.976 -2.038 -3.770 1.00 0.00 C ATOM 148 O CYS A 8 -3.014 -2.625 -4.849 1.00 0.00 O ATOM 149 CB CYS A 8 -3.458 -4.037 -2.373 1.00 0.00 C ATOM 150 SG CYS A 8 -1.750 -4.384 -1.887 1.00 0.00 S ATOM 0 H CYS A 8 -5.735 -3.238 -2.795 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.485 -2.000 -1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.127 -4.431 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.676 -4.576 -3.295 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.672 -5.590 -1.408 1.00 0.00 H new ATOM 155 N GLY A 9 -2.233 -0.964 -3.557 1.00 0.00 N ATOM 156 CA GLY A 9 -1.490 -0.348 -4.636 1.00 0.00 C ATOM 157 C GLY A 9 -0.284 -1.163 -5.058 1.00 0.00 C ATOM 158 O GLY A 9 0.444 -0.777 -5.971 1.00 0.00 O ATOM 0 H GLY A 9 -2.131 -0.506 -2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.149 -0.212 -5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.162 0.644 -4.325 1.00 0.00 H new ATOM 162 N ILE A 10 -0.082 -2.303 -4.413 1.00 0.00 N ATOM 163 CA ILE A 10 1.097 -3.108 -4.659 1.00 0.00 C ATOM 164 C ILE A 10 0.769 -4.314 -5.532 1.00 0.00 C ATOM 165 O ILE A 10 1.525 -4.655 -6.433 1.00 0.00 O ATOM 166 CB ILE A 10 1.734 -3.567 -3.333 1.00 0.00 C ATOM 167 CG1 ILE A 10 1.972 -2.347 -2.437 1.00 0.00 C ATOM 168 CG2 ILE A 10 3.036 -4.315 -3.594 1.00 0.00 C ATOM 169 CD1 ILE A 10 2.823 -2.624 -1.222 1.00 0.00 C ATOM 0 H ILE A 10 -0.721 -2.688 -3.717 1.00 0.00 H new ATOM 0 HA ILE A 10 1.815 -2.486 -5.193 1.00 0.00 H new ATOM 0 HB ILE A 10 1.056 -4.253 -2.825 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.447 -1.564 -3.028 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.008 -1.958 -2.110 1.00 0.00 H new ATOM 0 HG21 ILE A 10 3.471 -4.631 -2.646 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.835 -5.191 -4.211 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.735 -3.659 -4.113 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.941 -1.707 -0.644 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.341 -3.382 -0.605 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.803 -2.982 -1.538 1.00 0.00 H new ATOM 181 N CYS A 11 -0.371 -4.946 -5.286 1.00 0.00 N ATOM 182 CA CYS A 11 -0.739 -6.131 -6.058 1.00 0.00 C ATOM 183 C CYS A 11 -2.039 -5.914 -6.819 1.00 0.00 C ATOM 184 O CYS A 11 -2.340 -6.622 -7.781 1.00 0.00 O ATOM 185 CB CYS A 11 -0.852 -7.362 -5.155 1.00 0.00 C ATOM 186 SG CYS A 11 -2.241 -7.329 -3.995 1.00 0.00 S ATOM 0 H CYS A 11 -1.046 -4.668 -4.574 1.00 0.00 H new ATOM 0 HA CYS A 11 0.055 -6.306 -6.784 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.942 -8.248 -5.783 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.074 -7.466 -4.589 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.137 -6.288 -3.223 1.00 0.00 H new ATOM 191 N ARG A 12 -2.794 -4.905 -6.378 1.00 0.00 N ATOM 192 CA ARG A 12 -4.080 -4.565 -6.970 1.00 0.00 C ATOM 193 C ARG A 12 -5.023 -5.763 -6.955 1.00 0.00 C ATOM 194 O ARG A 12 -5.808 -5.971 -7.881 1.00 0.00 O ATOM 195 CB ARG A 12 -3.894 -4.017 -8.391 1.00 0.00 C ATOM 196 CG ARG A 12 -3.319 -2.605 -8.427 1.00 0.00 C ATOM 197 CD ARG A 12 -1.842 -2.552 -8.051 1.00 0.00 C ATOM 198 NE ARG A 12 -0.993 -3.273 -8.998 1.00 0.00 N ATOM 199 CZ ARG A 12 0.320 -3.071 -9.133 1.00 0.00 C ATOM 200 NH1 ARG A 12 0.947 -2.171 -8.381 1.00 0.00 N1+ ATOM 201 NH2 ARG A 12 1.007 -3.769 -10.026 1.00 0.00 N ATOM 0 H ARG A 12 -2.526 -4.303 -5.599 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.537 -3.781 -6.366 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.234 -4.684 -8.946 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.856 -4.022 -8.903 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.448 -2.192 -9.427 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.885 -1.971 -7.744 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.521 -1.512 -8.001 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.709 -2.975 -7.055 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.432 -3.975 -9.594 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.425 -1.628 -7.694 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.950 -2.024 -8.492 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.533 -4.459 -10.609 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.010 -3.616 -10.131 1.00 0.00 H new ATOM 215 N GLY A 13 -4.935 -6.544 -5.885 1.00 0.00 N ATOM 216 CA GLY A 13 -5.778 -7.708 -5.742 1.00 0.00 C ATOM 217 C GLY A 13 -7.016 -7.418 -4.920 1.00 0.00 C ATOM 218 O GLY A 13 -8.138 -7.512 -5.419 1.00 0.00 O ATOM 0 H GLY A 13 -4.289 -6.387 -5.111 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.074 -8.064 -6.729 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.210 -8.510 -5.271 1.00 0.00 H new ATOM 222 N VAL A 14 -6.819 -7.062 -3.660 1.00 0.00 N ATOM 223 CA VAL A 14 -7.935 -6.784 -2.772 1.00 0.00 C ATOM 224 C VAL A 14 -7.804 -5.403 -2.134 1.00 0.00 C ATOM 225 O VAL A 14 -6.881 -4.643 -2.455 1.00 0.00 O ATOM 226 CB VAL A 14 -8.069 -7.853 -1.661 1.00 0.00 C ATOM 227 CG1 VAL A 14 -8.294 -9.232 -2.259 1.00 0.00 C ATOM 228 CG2 VAL A 14 -6.841 -7.867 -0.771 1.00 0.00 C ATOM 0 H VAL A 14 -5.899 -6.959 -3.231 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.835 -6.810 -3.387 1.00 0.00 H new ATOM 0 HB VAL A 14 -8.935 -7.591 -1.054 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.385 -9.966 -1.458 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.209 -9.227 -2.852 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.450 -9.494 -2.897 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -6.960 -8.627 0.002 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -5.960 -8.094 -1.371 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.719 -6.890 -0.303 1.00 0.00 H new ATOM 238 N ASP A 15 -8.739 -5.094 -1.246 1.00 0.00 N ATOM 239 CA ASP A 15 -8.767 -3.830 -0.519 1.00 0.00 C ATOM 240 C ASP A 15 -7.467 -3.598 0.256 1.00 0.00 C ATOM 241 O ASP A 15 -6.944 -4.506 0.904 1.00 0.00 O ATOM 242 CB ASP A 15 -9.963 -3.849 0.441 1.00 0.00 C ATOM 243 CG ASP A 15 -10.104 -2.591 1.273 1.00 0.00 C ATOM 244 OD1 ASP A 15 -9.547 -2.544 2.389 1.00 0.00 O ATOM 245 OD2 ASP A 15 -10.812 -1.659 0.836 1.00 0.00 O1- ATOM 0 H ASP A 15 -9.508 -5.720 -1.007 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.867 -3.011 -1.232 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.876 -3.996 -0.135 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.867 -4.705 1.109 1.00 0.00 H new ATOM 250 N GLY A 16 -6.945 -2.382 0.171 1.00 0.00 N ATOM 251 CA GLY A 16 -5.731 -2.037 0.884 1.00 0.00 C ATOM 252 C GLY A 16 -6.025 -1.568 2.292 1.00 0.00 C ATOM 253 O GLY A 16 -5.958 -0.375 2.588 1.00 0.00 O ATOM 0 H GLY A 16 -7.344 -1.624 -0.383 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.071 -2.903 0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.201 -1.254 0.342 1.00 0.00 H new ATOM 257 N LYS A 17 -6.357 -2.509 3.160 1.00 0.00 N ATOM 258 CA LYS A 17 -6.738 -2.191 4.531 1.00 0.00 C ATOM 259 C LYS A 17 -5.562 -1.657 5.347 1.00 0.00 C ATOM 260 O LYS A 17 -5.746 -0.841 6.248 1.00 0.00 O ATOM 261 CB LYS A 17 -7.331 -3.419 5.217 1.00 0.00 C ATOM 262 CG LYS A 17 -6.574 -4.704 4.935 1.00 0.00 C ATOM 263 CD LYS A 17 -6.920 -5.779 5.947 1.00 0.00 C ATOM 264 CE LYS A 17 -6.379 -7.136 5.536 1.00 0.00 C ATOM 265 NZ LYS A 17 -6.797 -8.212 6.470 1.00 0.00 N1+ ATOM 0 H LYS A 17 -6.371 -3.505 2.940 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.490 -1.403 4.480 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.350 -3.248 6.293 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.365 -3.540 4.895 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.812 -5.056 3.931 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.502 -4.510 4.959 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.514 -5.506 6.921 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.003 -5.838 6.059 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.726 -7.375 4.531 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.291 -7.094 5.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.405 -9.121 6.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.444 -7.999 7.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.835 -8.271 6.490 1.00 0.00 H new ATOM 279 N TYR A 18 -4.360 -2.111 5.031 1.00 0.00 N ATOM 280 CA TYR A 18 -3.178 -1.694 5.768 1.00 0.00 C ATOM 281 C TYR A 18 -2.494 -0.530 5.058 1.00 0.00 C ATOM 282 O TYR A 18 -2.595 -0.391 3.837 1.00 0.00 O ATOM 283 CB TYR A 18 -2.217 -2.870 5.942 1.00 0.00 C ATOM 284 CG TYR A 18 -2.488 -3.715 7.165 1.00 0.00 C ATOM 285 CD1 TYR A 18 -3.603 -4.533 7.237 1.00 0.00 C ATOM 286 CD2 TYR A 18 -1.619 -3.694 8.248 1.00 0.00 C ATOM 287 CE1 TYR A 18 -3.848 -5.310 8.352 1.00 0.00 C ATOM 288 CE2 TYR A 18 -1.855 -4.467 9.367 1.00 0.00 C ATOM 289 CZ TYR A 18 -2.971 -5.273 9.415 1.00 0.00 C ATOM 290 OH TYR A 18 -3.209 -6.048 10.528 1.00 0.00 O ATOM 0 H TYR A 18 -4.177 -2.767 4.271 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.483 -1.356 6.758 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.272 -3.504 5.057 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.198 -2.487 5.997 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.293 -4.564 6.407 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.744 -3.062 8.214 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.722 -5.943 8.391 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.168 -4.440 10.200 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.495 -5.906 11.184 1.00 0.00 H new ATOM 300 N LYS A 19 -1.797 0.304 5.818 1.00 0.00 N ATOM 301 CA LYS A 19 -1.206 1.516 5.262 1.00 0.00 C ATOM 302 C LYS A 19 0.237 1.688 5.732 1.00 0.00 C ATOM 303 O LYS A 19 0.582 1.328 6.859 1.00 0.00 O ATOM 304 CB LYS A 19 -2.058 2.723 5.676 1.00 0.00 C ATOM 305 CG LYS A 19 -1.930 3.953 4.783 1.00 0.00 C ATOM 306 CD LYS A 19 -0.706 4.794 5.099 1.00 0.00 C ATOM 307 CE LYS A 19 -0.918 6.253 4.717 1.00 0.00 C ATOM 308 NZ LYS A 19 -1.420 6.414 3.323 1.00 0.00 N1+ ATOM 0 H LYS A 19 -1.627 0.166 6.814 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.188 1.439 4.175 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.104 2.418 5.697 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.788 3.005 6.694 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.886 3.635 3.741 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.824 4.568 4.891 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.480 4.724 6.163 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.157 4.398 4.564 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.627 6.706 5.409 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.022 6.793 4.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.402 7.421 3.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.813 5.877 2.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.395 6.057 3.262 1.00 0.00 H new ATOM 322 N CYS A 20 1.070 2.242 4.858 1.00 0.00 N ATOM 323 CA CYS A 20 2.473 2.488 5.172 1.00 0.00 C ATOM 324 C CYS A 20 2.670 3.950 5.536 1.00 0.00 C ATOM 325 O CYS A 20 2.603 4.817 4.669 1.00 0.00 O ATOM 326 CB CYS A 20 3.371 2.129 3.987 1.00 0.00 C ATOM 327 SG CYS A 20 5.140 2.164 4.360 1.00 0.00 S ATOM 0 H CYS A 20 0.795 2.531 3.919 1.00 0.00 H new ATOM 0 HA CYS A 20 2.749 1.858 6.018 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.105 1.133 3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.170 2.822 3.170 1.00 0.00 H new ATOM 0 HG CYS A 20 5.453 1.126 5.078 1.00 0.00 H new ATOM 332 N PRO A 21 2.918 4.244 6.817 1.00 0.00 N ATOM 333 CA PRO A 21 3.101 5.622 7.298 1.00 0.00 C ATOM 334 C PRO A 21 4.370 6.274 6.753 1.00 0.00 C ATOM 335 O PRO A 21 4.544 7.490 6.838 1.00 0.00 O ATOM 336 CB PRO A 21 3.197 5.458 8.818 1.00 0.00 C ATOM 337 CG PRO A 21 3.645 4.053 9.024 1.00 0.00 C ATOM 338 CD PRO A 21 3.030 3.259 7.908 1.00 0.00 C ATOM 0 HA PRO A 21 2.289 6.273 6.973 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.906 6.166 9.248 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.235 5.640 9.297 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.732 3.982 9.001 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.322 3.678 9.995 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.655 2.413 7.624 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.057 2.856 8.189 1.00 0.00 H new ATOM 346 N LYS A 22 5.241 5.461 6.178 1.00 0.00 N ATOM 347 CA LYS A 22 6.532 5.938 5.704 1.00 0.00 C ATOM 348 C LYS A 22 6.422 6.569 4.317 1.00 0.00 C ATOM 349 O LYS A 22 6.798 7.725 4.122 1.00 0.00 O ATOM 350 CB LYS A 22 7.536 4.787 5.676 1.00 0.00 C ATOM 351 CG LYS A 22 7.617 4.009 6.981 1.00 0.00 C ATOM 352 CD LYS A 22 8.100 4.877 8.133 1.00 0.00 C ATOM 353 CE LYS A 22 8.157 4.090 9.431 1.00 0.00 C ATOM 354 NZ LYS A 22 8.620 4.922 10.572 1.00 0.00 N1+ ATOM 0 H LYS A 22 5.078 4.465 6.028 1.00 0.00 H new ATOM 0 HA LYS A 22 6.879 6.706 6.395 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.267 4.102 4.872 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.523 5.184 5.439 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.635 3.601 7.221 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.292 3.162 6.857 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.089 5.274 7.902 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.433 5.731 8.252 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.169 3.688 9.654 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.827 3.239 9.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.643 4.344 11.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.574 5.285 10.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.967 5.720 10.707 1.00 0.00 H new ATOM 368 N CYS A 23 5.912 5.810 3.353 1.00 0.00 N ATOM 369 CA CYS A 23 5.807 6.303 1.984 1.00 0.00 C ATOM 370 C CYS A 23 4.382 6.749 1.685 1.00 0.00 C ATOM 371 O CYS A 23 4.156 7.644 0.870 1.00 0.00 O ATOM 372 CB CYS A 23 6.251 5.226 0.989 1.00 0.00 C ATOM 373 SG CYS A 23 5.255 3.722 1.036 1.00 0.00 S ATOM 0 H CYS A 23 5.568 4.860 3.492 1.00 0.00 H new ATOM 0 HA CYS A 23 6.467 7.164 1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.216 5.641 -0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 23 7.290 4.967 1.191 1.00 0.00 H new ATOM 0 HG CYS A 23 5.266 3.232 2.240 1.00 0.00 H new ATOM 378 N GLY A 24 3.424 6.117 2.350 1.00 0.00 N ATOM 379 CA GLY A 24 2.037 6.486 2.176 1.00 0.00 C ATOM 380 C GLY A 24 1.260 5.448 1.400 1.00 0.00 C ATOM 381 O GLY A 24 0.091 5.655 1.083 1.00 0.00 O ATOM 0 H GLY A 24 3.585 5.354 3.008 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.575 6.626 3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.980 7.442 1.656 1.00 0.00 H new ATOM 385 N VAL A 25 1.891 4.314 1.124 1.00 0.00 N ATOM 386 CA VAL A 25 1.291 3.302 0.264 1.00 0.00 C ATOM 387 C VAL A 25 0.222 2.499 1.007 1.00 0.00 C ATOM 388 O VAL A 25 0.208 2.446 2.241 1.00 0.00 O ATOM 389 CB VAL A 25 2.363 2.343 -0.310 1.00 0.00 C ATOM 390 CG1 VAL A 25 2.767 1.279 0.701 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.886 1.709 -1.607 1.00 0.00 C ATOM 0 H VAL A 25 2.815 4.072 1.482 1.00 0.00 H new ATOM 0 HA VAL A 25 0.816 3.830 -0.563 1.00 0.00 H new ATOM 0 HB VAL A 25 3.250 2.938 -0.528 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.521 0.626 0.261 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.177 1.759 1.590 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.893 0.689 0.978 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.657 1.040 -1.990 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.973 1.143 -1.421 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.685 2.489 -2.341 1.00 0.00 H new ATOM 401 N ARG A 26 -0.676 1.900 0.241 1.00 0.00 N ATOM 402 CA ARG A 26 -1.728 1.052 0.777 1.00 0.00 C ATOM 403 C ARG A 26 -1.538 -0.380 0.308 1.00 0.00 C ATOM 404 O ARG A 26 -1.467 -0.645 -0.894 1.00 0.00 O ATOM 405 CB ARG A 26 -3.101 1.561 0.330 1.00 0.00 C ATOM 406 CG ARG A 26 -3.652 2.691 1.180 1.00 0.00 C ATOM 407 CD ARG A 26 -4.155 2.174 2.517 1.00 0.00 C ATOM 408 NE ARG A 26 -4.797 3.217 3.314 1.00 0.00 N ATOM 409 CZ ARG A 26 -5.714 2.976 4.252 1.00 0.00 C ATOM 410 NH1 ARG A 26 -6.157 1.741 4.454 1.00 0.00 N1+ ATOM 411 NH2 ARG A 26 -6.199 3.973 4.976 1.00 0.00 N ATOM 0 H ARG A 26 -0.695 1.989 -0.775 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.674 1.082 1.865 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.032 1.899 -0.704 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.807 0.731 0.347 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.876 3.439 1.344 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.465 3.187 0.649 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.864 1.364 2.346 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.320 1.754 3.078 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.528 4.186 3.143 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.796 0.971 3.891 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.858 1.562 5.173 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.871 4.926 4.816 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.900 3.788 5.693 1.00 0.00 H new ATOM 425 N TYR A 27 -1.460 -1.303 1.249 1.00 0.00 N ATOM 426 CA TYR A 27 -1.316 -2.711 0.918 1.00 0.00 C ATOM 427 C TYR A 27 -2.426 -3.529 1.548 1.00 0.00 C ATOM 428 O TYR A 27 -3.005 -3.154 2.567 1.00 0.00 O ATOM 429 CB TYR A 27 0.045 -3.279 1.339 1.00 0.00 C ATOM 430 CG TYR A 27 0.749 -2.502 2.419 1.00 0.00 C ATOM 431 CD1 TYR A 27 0.150 -2.288 3.645 1.00 0.00 C ATOM 432 CD2 TYR A 27 2.017 -1.982 2.207 1.00 0.00 C ATOM 433 CE1 TYR A 27 0.792 -1.576 4.635 1.00 0.00 C ATOM 434 CE2 TYR A 27 2.664 -1.272 3.193 1.00 0.00 C ATOM 435 CZ TYR A 27 2.044 -1.073 4.404 1.00 0.00 C ATOM 436 OH TYR A 27 2.684 -0.377 5.394 1.00 0.00 O ATOM 0 H TYR A 27 -1.494 -1.104 2.249 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.382 -2.780 -0.168 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.096 -4.304 1.682 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.691 -3.322 0.462 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.837 -2.685 3.831 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.504 -2.136 1.255 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.310 -1.416 5.588 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.652 -0.874 3.017 1.00 0.00 H new ATOM 0 HH TYR A 27 3.343 -0.958 5.829 1.00 0.00 H new ATOM 446 N CYS A 28 -2.710 -4.650 0.913 1.00 0.00 N ATOM 447 CA CYS A 28 -3.760 -5.546 1.347 1.00 0.00 C ATOM 448 C CYS A 28 -3.379 -6.244 2.648 1.00 0.00 C ATOM 449 O CYS A 28 -4.236 -6.514 3.484 1.00 0.00 O ATOM 450 CB CYS A 28 -4.041 -6.579 0.250 1.00 0.00 C ATOM 451 SG CYS A 28 -2.609 -7.598 -0.203 1.00 0.00 S ATOM 0 H CYS A 28 -2.216 -4.964 0.078 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.662 -4.963 1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.847 -7.233 0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.398 -6.059 -0.639 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.418 -7.532 -1.487 1.00 0.00 H new ATOM 456 N SER A 29 -2.086 -6.512 2.821 1.00 0.00 N ATOM 457 CA SER A 29 -1.595 -7.264 3.972 1.00 0.00 C ATOM 458 C SER A 29 -0.074 -7.168 4.067 1.00 0.00 C ATOM 459 O SER A 29 0.556 -6.442 3.290 1.00 0.00 O ATOM 460 CB SER A 29 -2.005 -8.745 3.883 1.00 0.00 C ATOM 461 OG SER A 29 -3.413 -8.911 3.957 1.00 0.00 O ATOM 0 H SER A 29 -1.356 -6.217 2.173 1.00 0.00 H new ATOM 0 HA SER A 29 -2.043 -6.827 4.864 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.639 -9.167 2.947 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.531 -9.302 4.691 1.00 0.00 H new ATOM 0 HG SER A 29 -3.832 -8.053 4.177 1.00 0.00 H new ATOM 467 N LEU A 30 0.512 -7.918 4.995 1.00 0.00 N ATOM 468 CA LEU A 30 1.958 -7.918 5.191 1.00 0.00 C ATOM 469 C LEU A 30 2.706 -8.467 3.982 1.00 0.00 C ATOM 470 O LEU A 30 3.869 -8.127 3.769 1.00 0.00 O ATOM 471 CB LEU A 30 2.328 -8.720 6.437 1.00 0.00 C ATOM 472 CG LEU A 30 2.196 -7.959 7.754 1.00 0.00 C ATOM 473 CD1 LEU A 30 2.359 -8.902 8.931 1.00 0.00 C ATOM 474 CD2 LEU A 30 3.230 -6.849 7.826 1.00 0.00 C ATOM 0 H LEU A 30 0.004 -8.537 5.627 1.00 0.00 H new ATOM 0 HA LEU A 30 2.261 -6.879 5.322 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.696 -9.607 6.482 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.356 -9.067 6.336 1.00 0.00 H new ATOM 0 HG LEU A 30 1.201 -7.516 7.799 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.262 -8.343 9.862 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.589 -9.673 8.889 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.343 -9.369 8.889 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.125 -6.314 8.770 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.230 -7.278 7.762 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.079 -6.156 6.998 1.00 0.00 H new ATOM 486 N LYS A 31 2.040 -9.303 3.194 1.00 0.00 N ATOM 487 CA LYS A 31 2.651 -9.880 1.997 1.00 0.00 C ATOM 488 C LYS A 31 3.171 -8.792 1.066 1.00 0.00 C ATOM 489 O LYS A 31 4.254 -8.911 0.499 1.00 0.00 O ATOM 490 CB LYS A 31 1.647 -10.758 1.252 1.00 0.00 C ATOM 491 CG LYS A 31 1.222 -11.988 2.031 1.00 0.00 C ATOM 492 CD LYS A 31 2.412 -12.882 2.342 1.00 0.00 C ATOM 493 CE LYS A 31 1.991 -14.146 3.070 1.00 0.00 C ATOM 494 NZ LYS A 31 3.149 -15.039 3.331 1.00 0.00 N1+ ATOM 0 H LYS A 31 1.078 -9.598 3.360 1.00 0.00 H new ATOM 0 HA LYS A 31 3.493 -10.493 2.319 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.764 -10.165 1.015 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.084 -11.071 0.304 1.00 0.00 H new ATOM 0 HG2 LYS A 31 0.740 -11.684 2.960 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.484 -12.548 1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.919 -13.148 1.415 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.130 -12.333 2.952 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.515 -13.881 4.014 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.247 -14.678 2.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.824 -15.892 3.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.588 -15.311 2.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.847 -14.540 3.918 1.00 0.00 H new ATOM 508 N CYS A 32 2.398 -7.732 0.922 1.00 0.00 N ATOM 509 CA CYS A 32 2.807 -6.609 0.094 1.00 0.00 C ATOM 510 C CYS A 32 3.556 -5.570 0.922 1.00 0.00 C ATOM 511 O CYS A 32 4.341 -4.786 0.387 1.00 0.00 O ATOM 512 CB CYS A 32 1.591 -5.995 -0.594 1.00 0.00 C ATOM 513 SG CYS A 32 0.809 -7.107 -1.781 1.00 0.00 S ATOM 0 H CYS A 32 1.486 -7.623 1.365 1.00 0.00 H new ATOM 0 HA CYS A 32 3.489 -6.971 -0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.860 -5.709 0.162 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.894 -5.082 -1.106 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.397 -7.387 -1.384 1.00 0.00 H new ATOM 518 N TYR A 33 3.318 -5.576 2.227 1.00 0.00 N ATOM 519 CA TYR A 33 4.025 -4.682 3.136 1.00 0.00 C ATOM 520 C TYR A 33 5.524 -4.987 3.091 1.00 0.00 C ATOM 521 O TYR A 33 6.334 -4.140 2.718 1.00 0.00 O ATOM 522 CB TYR A 33 3.496 -4.842 4.572 1.00 0.00 C ATOM 523 CG TYR A 33 3.911 -3.739 5.537 1.00 0.00 C ATOM 524 CD1 TYR A 33 4.908 -2.828 5.211 1.00 0.00 C ATOM 525 CD2 TYR A 33 3.286 -3.606 6.772 1.00 0.00 C ATOM 526 CE1 TYR A 33 5.273 -1.822 6.087 1.00 0.00 C ATOM 527 CE2 TYR A 33 3.647 -2.605 7.654 1.00 0.00 C ATOM 528 CZ TYR A 33 4.642 -1.717 7.308 1.00 0.00 C ATOM 529 OH TYR A 33 5.000 -0.714 8.179 1.00 0.00 O ATOM 0 H TYR A 33 2.641 -6.190 2.680 1.00 0.00 H new ATOM 0 HA TYR A 33 3.856 -3.652 2.821 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.407 -4.885 4.539 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.841 -5.798 4.966 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.407 -2.907 4.256 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.504 -4.298 7.047 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.049 -1.122 5.816 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.152 -2.519 8.610 1.00 0.00 H new ATOM 0 HH TYR A 33 4.459 -0.780 8.994 1.00 0.00 H new ATOM 539 N LYS A 34 5.883 -6.209 3.454 1.00 0.00 N ATOM 540 CA LYS A 34 7.278 -6.618 3.464 1.00 0.00 C ATOM 541 C LYS A 34 7.713 -7.140 2.097 1.00 0.00 C ATOM 542 O LYS A 34 8.232 -8.250 1.973 1.00 0.00 O ATOM 543 CB LYS A 34 7.523 -7.668 4.546 1.00 0.00 C ATOM 544 CG LYS A 34 7.365 -7.120 5.952 1.00 0.00 C ATOM 545 CD LYS A 34 7.841 -8.121 6.995 1.00 0.00 C ATOM 546 CE LYS A 34 7.926 -7.499 8.382 1.00 0.00 C ATOM 547 NZ LYS A 34 6.615 -6.981 8.855 1.00 0.00 N1+ ATOM 0 H LYS A 34 5.227 -6.934 3.745 1.00 0.00 H new ATOM 0 HA LYS A 34 7.882 -5.740 3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.828 -8.496 4.405 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.529 -8.072 4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.932 -6.194 6.049 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.319 -6.874 6.133 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.159 -8.971 7.020 1.00 0.00 H new ATOM 0 HD3 LYS A 34 8.820 -8.505 6.709 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.295 -8.243 9.088 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.651 -6.685 8.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.733 -6.538 9.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.256 -6.276 8.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.937 -7.766 8.928 1.00 0.00 H new ATOM 561 N ASP A 35 7.473 -6.337 1.076 1.00 0.00 N ATOM 562 CA ASP A 35 7.947 -6.617 -0.268 1.00 0.00 C ATOM 563 C ASP A 35 8.873 -5.491 -0.699 1.00 0.00 C ATOM 564 O ASP A 35 8.631 -4.335 -0.367 1.00 0.00 O ATOM 565 CB ASP A 35 6.766 -6.732 -1.235 1.00 0.00 C ATOM 566 CG ASP A 35 7.194 -7.069 -2.649 1.00 0.00 C ATOM 567 OD1 ASP A 35 7.284 -8.274 -2.975 1.00 0.00 O ATOM 568 OD2 ASP A 35 7.440 -6.135 -3.437 1.00 0.00 O1- ATOM 0 H ASP A 35 6.942 -5.470 1.156 1.00 0.00 H new ATOM 0 HA ASP A 35 8.486 -7.564 -0.279 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.081 -7.500 -0.875 1.00 0.00 H new ATOM 0 HB3 ASP A 35 6.215 -5.791 -1.242 1.00 0.00 H new ATOM 573 N ALA A 36 9.939 -5.820 -1.405 1.00 0.00 N ATOM 574 CA ALA A 36 10.897 -4.810 -1.834 1.00 0.00 C ATOM 575 C ALA A 36 10.965 -4.727 -3.352 1.00 0.00 C ATOM 576 O ALA A 36 11.836 -4.062 -3.911 1.00 0.00 O ATOM 577 CB ALA A 36 12.274 -5.100 -1.250 1.00 0.00 C ATOM 0 H ALA A 36 10.165 -6.772 -1.694 1.00 0.00 H new ATOM 0 HA ALA A 36 10.558 -3.843 -1.461 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.978 -4.336 -1.580 1.00 0.00 H new ATOM 0 HB2 ALA A 36 12.216 -5.094 -0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 36 12.615 -6.078 -1.590 1.00 0.00 H new ATOM 583 N ALA A 37 10.033 -5.390 -4.015 1.00 0.00 N ATOM 584 CA ALA A 37 9.990 -5.399 -5.466 1.00 0.00 C ATOM 585 C ALA A 37 9.011 -4.351 -5.972 1.00 0.00 C ATOM 586 O ALA A 37 9.309 -3.599 -6.902 1.00 0.00 O ATOM 587 CB ALA A 37 9.602 -6.781 -5.970 1.00 0.00 C ATOM 0 H ALA A 37 9.293 -5.931 -3.568 1.00 0.00 H new ATOM 0 HA ALA A 37 10.981 -5.156 -5.849 1.00 0.00 H new ATOM 0 HB1 ALA A 37 9.573 -6.776 -7.060 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.336 -7.512 -5.630 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.619 -7.047 -5.582 1.00 0.00 H new