USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 138 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 8 CYS SG : rot -156:sc= 0.255 USER MOD Set 1.2: A 12 CYS SG : rot 97:sc= 0.213 USER MOD Single : A 5 HIS : no HD1:sc= -0.676 K(o=-0.68,f=-0.12) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -162:sc= -0.0487 (180deg=-0.3) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N HIS A 5 0.871 -4.383 -10.917 1.00 4.12 N ATOM 55 CA HIS A 5 1.169 -4.605 -12.327 1.00 71.24 C ATOM 56 C HIS A 5 0.145 -3.905 -13.215 1.00 52.15 C ATOM 57 O HIS A 5 0.445 -3.529 -14.348 1.00 44.53 O ATOM 58 CB HIS A 5 1.190 -6.102 -12.636 1.00 72.51 C ATOM 59 CG HIS A 5 2.538 -6.731 -12.462 1.00 61.14 C ATOM 60 ND1 HIS A 5 3.046 -7.675 -13.330 1.00 33.22 N ATOM 61 CD2 HIS A 5 3.486 -6.545 -11.515 1.00 4.43 C ATOM 62 CE1 HIS A 5 4.247 -8.044 -12.922 1.00 41.41 C ATOM 63 NE2 HIS A 5 4.538 -7.372 -11.823 1.00 2.22 N ATOM 0 HA HIS A 5 2.153 -4.185 -12.536 1.00 71.24 H new ATOM 0 HB2 HIS A 5 0.475 -6.609 -11.987 1.00 72.51 H new ATOM 0 HB3 HIS A 5 0.855 -6.258 -13.662 1.00 72.51 H new ATOM 0 HD2 HIS A 5 3.426 -5.871 -10.673 1.00 4.43 H new ATOM 0 HE1 HIS A 5 4.883 -8.771 -13.405 1.00 41.41 H new ATOM 0 HE2 HIS A 5 5.404 -7.454 -11.290 1.00 2.22 H new ATOM 71 N SER A 6 -1.066 -3.734 -12.694 1.00 23.34 N ATOM 72 CA SER A 6 -2.135 -3.084 -13.441 1.00 15.51 C ATOM 73 C SER A 6 -1.868 -1.588 -13.582 1.00 63.21 C ATOM 74 O SER A 6 -1.920 -1.038 -14.682 1.00 30.33 O ATOM 75 CB SER A 6 -3.481 -3.309 -12.748 1.00 24.01 C ATOM 76 OG SER A 6 -3.855 -4.675 -12.793 1.00 52.14 O ATOM 0 H SER A 6 -1.331 -4.037 -11.757 1.00 23.34 H new ATOM 0 HA SER A 6 -2.168 -3.526 -14.437 1.00 15.51 H new ATOM 0 HB2 SER A 6 -3.419 -2.979 -11.711 1.00 24.01 H new ATOM 0 HB3 SER A 6 -4.248 -2.703 -13.230 1.00 24.01 H new ATOM 0 HG SER A 6 -4.717 -4.793 -12.342 1.00 52.14 H new ATOM 82 N ALA A 7 -1.581 -0.936 -12.460 1.00 64.40 N ATOM 83 CA ALA A 7 -1.302 0.494 -12.458 1.00 14.44 C ATOM 84 C ALA A 7 -0.202 0.842 -13.455 1.00 75.41 C ATOM 85 O ALA A 7 -0.345 1.766 -14.256 1.00 15.12 O ATOM 86 CB ALA A 7 -0.915 0.954 -11.060 1.00 44.30 C ATOM 0 H ALA A 7 -1.536 -1.376 -11.541 1.00 64.40 H new ATOM 0 HA ALA A 7 -2.209 1.016 -12.763 1.00 14.44 H new ATOM 0 HB1 ALA A 7 -0.709 2.024 -11.073 1.00 44.30 H new ATOM 0 HB2 ALA A 7 -1.734 0.750 -10.370 1.00 44.30 H new ATOM 0 HB3 ALA A 7 -0.024 0.417 -10.734 1.00 44.30 H new ATOM 92 N CYS A 8 0.896 0.095 -13.401 1.00 54.32 N ATOM 93 CA CYS A 8 2.021 0.324 -14.299 1.00 2.40 C ATOM 94 C CYS A 8 1.641 0.003 -15.741 1.00 72.24 C ATOM 95 O CYS A 8 1.933 0.771 -16.657 1.00 60.02 O ATOM 96 CB CYS A 8 3.220 -0.526 -13.875 1.00 3.35 C ATOM 97 SG CYS A 8 4.783 -0.067 -14.691 1.00 21.23 S ATOM 0 H CYS A 8 1.030 -0.674 -12.745 1.00 54.32 H new ATOM 0 HA CYS A 8 2.292 1.378 -14.240 1.00 2.40 H new ATOM 0 HB2 CYS A 8 3.348 -0.442 -12.796 1.00 3.35 H new ATOM 0 HB3 CYS A 8 3.004 -1.573 -14.090 1.00 3.35 H new ATOM 0 HG CYS A 8 5.588 -1.088 -14.692 1.00 21.23 H new ATOM 102 N ALA A 9 0.987 -1.138 -15.935 1.00 21.14 N ATOM 103 CA ALA A 9 0.564 -1.561 -17.264 1.00 45.51 C ATOM 104 C ALA A 9 -0.210 -0.454 -17.972 1.00 11.25 C ATOM 105 O ALA A 9 0.064 -0.131 -19.128 1.00 22.45 O ATOM 106 CB ALA A 9 -0.280 -2.823 -17.173 1.00 63.12 C ATOM 0 H ALA A 9 0.739 -1.786 -15.188 1.00 21.14 H new ATOM 0 HA ALA A 9 1.457 -1.776 -17.851 1.00 45.51 H new ATOM 0 HB1 ALA A 9 -0.589 -3.127 -18.173 1.00 63.12 H new ATOM 0 HB2 ALA A 9 0.306 -3.620 -16.716 1.00 63.12 H new ATOM 0 HB3 ALA A 9 -1.163 -2.627 -16.565 1.00 63.12 H new ATOM 112 N VAL A 10 -1.180 0.125 -17.270 1.00 61.22 N ATOM 113 CA VAL A 10 -1.994 1.196 -17.831 1.00 54.12 C ATOM 114 C VAL A 10 -1.179 2.472 -18.006 1.00 41.24 C ATOM 115 O VAL A 10 -1.207 3.098 -19.066 1.00 42.22 O ATOM 116 CB VAL A 10 -3.215 1.498 -16.942 1.00 21.05 C ATOM 117 CG1 VAL A 10 -4.037 2.634 -17.530 1.00 73.05 C ATOM 118 CG2 VAL A 10 -4.066 0.250 -16.763 1.00 63.54 C ATOM 0 H VAL A 10 -1.421 -0.130 -16.312 1.00 61.22 H new ATOM 0 HA VAL A 10 -2.340 0.853 -18.806 1.00 54.12 H new ATOM 0 HB VAL A 10 -2.859 1.810 -15.960 1.00 21.05 H new ATOM 0 HG11 VAL A 10 -4.895 2.832 -16.888 1.00 73.05 H new ATOM 0 HG12 VAL A 10 -3.421 3.531 -17.600 1.00 73.05 H new ATOM 0 HG13 VAL A 10 -4.385 2.354 -18.524 1.00 73.05 H new ATOM 0 HG21 VAL A 10 -4.924 0.482 -16.132 1.00 63.54 H new ATOM 0 HG22 VAL A 10 -4.414 -0.096 -17.736 1.00 63.54 H new ATOM 0 HG23 VAL A 10 -3.470 -0.532 -16.292 1.00 63.54 H new ATOM 128 N ARG A 11 -0.453 2.852 -16.960 1.00 42.22 N ATOM 129 CA ARG A 11 0.371 4.055 -16.998 1.00 33.30 C ATOM 130 C ARG A 11 1.406 3.970 -18.116 1.00 74.01 C ATOM 131 O ARG A 11 1.918 4.989 -18.581 1.00 21.42 O ATOM 132 CB ARG A 11 1.072 4.261 -15.654 1.00 70.31 C ATOM 133 CG ARG A 11 1.909 5.528 -15.592 1.00 15.24 C ATOM 134 CD ARG A 11 1.887 6.142 -14.200 1.00 60.24 C ATOM 135 NE ARG A 11 2.959 5.622 -13.356 1.00 64.12 N ATOM 136 CZ ARG A 11 4.213 6.059 -13.407 1.00 54.35 C ATOM 137 NH1 ARG A 11 4.549 7.019 -14.258 1.00 11.53 N ATOM 138 NH2 ARG A 11 5.132 5.536 -12.607 1.00 4.32 N ATOM 0 H ARG A 11 -0.418 2.345 -16.076 1.00 42.22 H new ATOM 0 HA ARG A 11 -0.281 4.906 -17.194 1.00 33.30 H new ATOM 0 HB2 ARG A 11 0.322 4.292 -14.864 1.00 70.31 H new ATOM 0 HB3 ARG A 11 1.712 3.402 -15.452 1.00 70.31 H new ATOM 0 HG2 ARG A 11 2.937 5.301 -15.875 1.00 15.24 H new ATOM 0 HG3 ARG A 11 1.532 6.251 -16.316 1.00 15.24 H new ATOM 0 HD2 ARG A 11 1.981 7.225 -14.280 1.00 60.24 H new ATOM 0 HD3 ARG A 11 0.925 5.940 -13.730 1.00 60.24 H new ATOM 0 HE ARG A 11 2.733 4.883 -12.691 1.00 64.12 H new ATOM 0 HH11 ARG A 11 3.844 7.423 -14.875 1.00 11.53 H new ATOM 0 HH12 ARG A 11 5.512 7.353 -14.296 1.00 11.53 H new ATOM 0 HH21 ARG A 11 4.877 4.797 -11.951 1.00 4.32 H new ATOM 0 HH22 ARG A 11 6.094 5.872 -12.647 1.00 4.32 H new ATOM 152 N CYS A 12 1.709 2.749 -18.543 1.00 72.24 N ATOM 153 CA CYS A 12 2.683 2.530 -19.606 1.00 33.32 C ATOM 154 C CYS A 12 2.019 2.610 -20.977 1.00 52.14 C ATOM 155 O CYS A 12 2.483 3.329 -21.863 1.00 41.22 O ATOM 156 CB CYS A 12 3.359 1.168 -19.433 1.00 40.24 C ATOM 157 SG CYS A 12 4.638 1.132 -18.137 1.00 11.14 S ATOM 0 H CYS A 12 1.294 1.896 -18.169 1.00 72.24 H new ATOM 0 HA CYS A 12 3.437 3.314 -19.541 1.00 33.32 H new ATOM 0 HB2 CYS A 12 2.598 0.424 -19.198 1.00 40.24 H new ATOM 0 HB3 CYS A 12 3.809 0.875 -20.381 1.00 40.24 H new ATOM 0 HG CYS A 12 4.129 0.659 -17.038 1.00 11.14 H new ATOM 162 N LEU A 13 0.930 1.868 -21.146 1.00 20.23 N ATOM 163 CA LEU A 13 0.201 1.855 -22.409 1.00 72.42 C ATOM 164 C LEU A 13 -0.356 3.238 -22.731 1.00 62.21 C ATOM 165 O LEU A 13 -0.573 3.575 -23.894 1.00 74.35 O ATOM 166 CB LEU A 13 -0.938 0.835 -22.353 1.00 23.41 C ATOM 167 CG LEU A 13 -2.311 1.382 -21.962 1.00 2.21 C ATOM 168 CD1 LEU A 13 -3.069 1.851 -23.194 1.00 33.41 C ATOM 169 CD2 LEU A 13 -3.111 0.329 -21.209 1.00 64.34 C ATOM 0 H LEU A 13 0.532 1.267 -20.424 1.00 20.23 H new ATOM 0 HA LEU A 13 0.897 1.571 -23.198 1.00 72.42 H new ATOM 0 HB2 LEU A 13 -1.023 0.361 -23.331 1.00 23.41 H new ATOM 0 HB3 LEU A 13 -0.665 0.054 -21.643 1.00 23.41 H new ATOM 0 HG LEU A 13 -2.165 2.238 -21.303 1.00 2.21 H new ATOM 0 HD11 LEU A 13 -4.044 2.237 -22.896 1.00 33.41 H new ATOM 0 HD12 LEU A 13 -2.503 2.639 -23.691 1.00 33.41 H new ATOM 0 HD13 LEU A 13 -3.204 1.014 -23.879 1.00 33.41 H new ATOM 0 HD21 LEU A 13 -4.085 0.736 -20.939 1.00 64.34 H new ATOM 0 HD22 LEU A 13 -3.247 -0.547 -21.843 1.00 64.34 H new ATOM 0 HD23 LEU A 13 -2.574 0.042 -20.305 1.00 64.34 H new ATOM 181 N ALA A 14 -0.582 4.035 -21.692 1.00 40.44 N ATOM 182 CA ALA A 14 -1.109 5.383 -21.865 1.00 2.51 C ATOM 183 C ALA A 14 -0.002 6.361 -22.247 1.00 73.41 C ATOM 184 O ALA A 14 -0.264 7.405 -22.843 1.00 3.32 O ATOM 185 CB ALA A 14 -1.807 5.844 -20.594 1.00 5.13 C ATOM 0 H ALA A 14 -0.409 3.771 -20.722 1.00 40.44 H new ATOM 0 HA ALA A 14 -1.835 5.361 -22.678 1.00 2.51 H new ATOM 0 HB1 ALA A 14 -2.196 6.852 -20.738 1.00 5.13 H new ATOM 0 HB2 ALA A 14 -2.630 5.167 -20.365 1.00 5.13 H new ATOM 0 HB3 ALA A 14 -1.096 5.843 -19.768 1.00 5.13 H new ATOM 191 N GLN A 15 1.233 6.014 -21.900 1.00 31.01 N ATOM 192 CA GLN A 15 2.379 6.862 -22.206 1.00 55.50 C ATOM 193 C GLN A 15 3.023 6.452 -23.526 1.00 55.12 C ATOM 194 O GLN A 15 4.166 6.811 -23.808 1.00 52.23 O ATOM 195 CB GLN A 15 3.409 6.790 -21.078 1.00 42.50 C ATOM 196 CG GLN A 15 3.492 8.061 -20.247 1.00 72.14 C ATOM 197 CD GLN A 15 4.722 8.101 -19.363 1.00 21.35 C ATOM 198 OE1 GLN A 15 5.833 8.343 -19.835 1.00 22.41 O ATOM 199 NE2 GLN A 15 4.530 7.863 -18.070 1.00 61.13 N ATOM 0 H GLN A 15 1.466 5.152 -21.407 1.00 31.01 H new ATOM 0 HA GLN A 15 2.025 7.888 -22.300 1.00 55.50 H new ATOM 0 HB2 GLN A 15 3.161 5.954 -20.424 1.00 42.50 H new ATOM 0 HB3 GLN A 15 4.390 6.581 -21.506 1.00 42.50 H new ATOM 0 HG2 GLN A 15 3.499 8.925 -20.911 1.00 72.14 H new ATOM 0 HG3 GLN A 15 2.600 8.143 -19.626 1.00 72.14 H new ATOM 0 HE21 GLN A 15 3.592 7.667 -17.721 1.00 61.13 H new ATOM 0 HE22 GLN A 15 5.321 7.877 -17.426 1.00 61.13 H new ATOM 208 N ARG A 16 2.281 5.698 -24.331 1.00 65.41 N ATOM 209 CA ARG A 16 2.781 5.237 -25.621 1.00 21.01 C ATOM 210 C ARG A 16 3.984 4.315 -25.440 1.00 52.34 C ATOM 211 O ARG A 16 5.037 4.528 -26.042 1.00 32.32 O ATOM 212 CB ARG A 16 3.166 6.430 -26.498 1.00 63.31 C ATOM 213 CG ARG A 16 2.112 7.524 -26.536 1.00 33.42 C ATOM 214 CD ARG A 16 0.844 7.052 -27.231 1.00 64.15 C ATOM 215 NE ARG A 16 0.009 8.169 -27.663 1.00 53.11 N ATOM 216 CZ ARG A 16 -1.020 8.039 -28.493 1.00 54.40 C ATOM 217 NH1 ARG A 16 -1.339 6.847 -28.978 1.00 11.21 N ATOM 218 NH2 ARG A 16 -1.733 9.104 -28.839 1.00 74.41 N ATOM 0 H ARG A 16 1.332 5.394 -24.113 1.00 65.41 H new ATOM 0 HA ARG A 16 1.986 4.676 -26.112 1.00 21.01 H new ATOM 0 HB2 ARG A 16 4.102 6.852 -26.132 1.00 63.31 H new ATOM 0 HB3 ARG A 16 3.350 6.079 -27.513 1.00 63.31 H new ATOM 0 HG2 ARG A 16 1.876 7.838 -25.519 1.00 33.42 H new ATOM 0 HG3 ARG A 16 2.510 8.396 -27.055 1.00 33.42 H new ATOM 0 HD2 ARG A 16 1.109 6.442 -28.095 1.00 64.15 H new ATOM 0 HD3 ARG A 16 0.275 6.415 -26.554 1.00 64.15 H new ATOM 0 HE ARG A 16 0.228 9.100 -27.308 1.00 53.11 H new ATOM 0 HH11 ARG A 16 -0.794 6.026 -28.714 1.00 11.21 H new ATOM 0 HH12 ARG A 16 -2.130 6.751 -29.615 1.00 11.21 H new ATOM 0 HH21 ARG A 16 -1.491 10.023 -28.468 1.00 74.41 H new ATOM 0 HH22 ARG A 16 -2.523 9.004 -29.476 1.00 74.41 H new ATOM 232 N ARG A 17 3.819 3.292 -24.608 1.00 41.42 N ATOM 233 CA ARG A 17 4.891 2.340 -24.347 1.00 63.41 C ATOM 234 C ARG A 17 4.383 0.905 -24.458 1.00 11.22 C ATOM 235 O ARG A 17 5.045 -0.035 -24.018 1.00 75.51 O ATOM 236 CB ARG A 17 5.485 2.576 -22.957 1.00 61.32 C ATOM 237 CG ARG A 17 5.860 4.025 -22.693 1.00 64.24 C ATOM 238 CD ARG A 17 6.940 4.504 -23.651 1.00 72.14 C ATOM 239 NE ARG A 17 8.195 4.793 -22.962 1.00 75.21 N ATOM 240 CZ ARG A 17 9.366 4.898 -23.580 1.00 75.55 C ATOM 241 NH1 ARG A 17 9.442 4.738 -24.895 1.00 14.35 N ATOM 242 NH2 ARG A 17 10.464 5.163 -22.884 1.00 75.52 N ATOM 0 H ARG A 17 2.953 3.101 -24.103 1.00 41.42 H new ATOM 0 HA ARG A 17 5.668 2.491 -25.097 1.00 63.41 H new ATOM 0 HB2 ARG A 17 4.766 2.253 -22.204 1.00 61.32 H new ATOM 0 HB3 ARG A 17 6.372 1.953 -22.839 1.00 61.32 H new ATOM 0 HG2 ARG A 17 4.976 4.655 -22.795 1.00 64.24 H new ATOM 0 HG3 ARG A 17 6.210 4.130 -21.666 1.00 64.24 H new ATOM 0 HD2 ARG A 17 7.112 3.744 -24.413 1.00 72.14 H new ATOM 0 HD3 ARG A 17 6.595 5.400 -24.167 1.00 72.14 H new ATOM 0 HE ARG A 17 8.171 4.921 -21.950 1.00 75.21 H new ATOM 0 HH11 ARG A 17 8.600 4.534 -25.433 1.00 14.35 H new ATOM 0 HH12 ARG A 17 10.342 4.819 -25.367 1.00 14.35 H new ATOM 0 HH21 ARG A 17 10.410 5.286 -21.873 1.00 75.52 H new ATOM 0 HH22 ARG A 17 11.363 5.243 -23.360 1.00 75.52 H new ATOM 256 N LYS A 18 3.203 0.745 -25.048 1.00 1.03 N ATOM 257 CA LYS A 18 2.605 -0.574 -25.218 1.00 12.25 C ATOM 258 C LYS A 18 2.569 -1.329 -23.893 1.00 74.51 C ATOM 259 O LYS A 18 2.635 -2.558 -23.866 1.00 4.40 O ATOM 260 CB LYS A 18 3.387 -1.381 -26.256 1.00 74.13 C ATOM 261 CG LYS A 18 2.519 -2.322 -27.074 1.00 52.01 C ATOM 262 CD LYS A 18 2.875 -2.268 -28.550 1.00 50.43 C ATOM 263 CE LYS A 18 1.817 -1.525 -29.352 1.00 10.11 C ATOM 264 NZ LYS A 18 2.238 -1.315 -30.765 1.00 14.11 N ATOM 0 H LYS A 18 2.642 1.513 -25.417 1.00 1.03 H new ATOM 0 HA LYS A 18 1.581 -0.440 -25.568 1.00 12.25 H new ATOM 0 HB2 LYS A 18 3.897 -0.693 -26.930 1.00 74.13 H new ATOM 0 HB3 LYS A 18 4.158 -1.960 -25.748 1.00 74.13 H new ATOM 0 HG2 LYS A 18 2.640 -3.341 -26.707 1.00 52.01 H new ATOM 0 HG3 LYS A 18 1.470 -2.058 -26.942 1.00 52.01 H new ATOM 0 HD2 LYS A 18 3.840 -1.776 -28.675 1.00 50.43 H new ATOM 0 HD3 LYS A 18 2.981 -3.281 -28.937 1.00 50.43 H new ATOM 0 HE2 LYS A 18 0.884 -2.088 -29.331 1.00 10.11 H new ATOM 0 HE3 LYS A 18 1.618 -0.560 -28.885 1.00 10.11 H new ATOM 0 HZ1 LYS A 18 1.490 -0.806 -31.278 1.00 14.11 H new ATOM 0 HZ2 LYS A 18 3.115 -0.756 -30.787 1.00 14.11 H new ATOM 0 HZ3 LYS A 18 2.403 -2.236 -31.219 1.00 14.11 H new ATOM 278 N GLY A 19 2.461 -0.587 -22.796 1.00 12.45 N ATOM 279 CA GLY A 19 2.416 -1.204 -21.483 1.00 61.31 C ATOM 280 C GLY A 19 3.796 -1.542 -20.954 1.00 33.30 C ATOM 281 O GLY A 19 4.799 -1.320 -21.630 1.00 62.43 O ATOM 0 H GLY A 19 2.404 0.431 -22.793 1.00 12.45 H new ATOM 0 HA2 GLY A 19 1.918 -0.531 -20.785 1.00 61.31 H new ATOM 0 HA3 GLY A 19 1.816 -2.113 -21.532 1.00 61.31 H new ATOM 285 N GLY A 20 3.847 -2.080 -19.739 1.00 12.22 N ATOM 286 CA GLY A 20 5.119 -2.438 -19.139 1.00 72.42 C ATOM 287 C GLY A 20 4.969 -3.462 -18.032 1.00 24.34 C ATOM 288 O GLY A 20 4.084 -4.316 -18.080 1.00 73.20 O ATOM 0 H GLY A 20 3.030 -2.274 -19.160 1.00 12.22 H new ATOM 0 HA2 GLY A 20 5.782 -2.834 -19.909 1.00 72.42 H new ATOM 0 HA3 GLY A 20 5.594 -1.542 -18.739 1.00 72.42 H new ATOM 292 N LYS A 21 5.839 -3.379 -17.030 1.00 73.31 N ATOM 293 CA LYS A 21 5.801 -4.306 -15.905 1.00 10.32 C ATOM 294 C LYS A 21 6.457 -3.692 -14.672 1.00 41.33 C ATOM 295 O LYS A 21 7.219 -2.730 -14.776 1.00 53.41 O ATOM 296 CB LYS A 21 6.504 -5.615 -16.271 1.00 43.54 C ATOM 297 CG LYS A 21 7.857 -5.414 -16.933 1.00 54.32 C ATOM 298 CD LYS A 21 7.826 -5.819 -18.397 1.00 44.34 C ATOM 299 CE LYS A 21 7.763 -7.330 -18.557 1.00 30.05 C ATOM 300 NZ LYS A 21 9.014 -7.990 -18.090 1.00 51.22 N ATOM 0 H LYS A 21 6.579 -2.679 -16.975 1.00 73.31 H new ATOM 0 HA LYS A 21 4.756 -4.515 -15.674 1.00 10.32 H new ATOM 0 HB2 LYS A 21 6.635 -6.212 -15.368 1.00 43.54 H new ATOM 0 HB3 LYS A 21 5.862 -6.187 -16.941 1.00 43.54 H new ATOM 0 HG2 LYS A 21 8.152 -4.368 -16.850 1.00 54.32 H new ATOM 0 HG3 LYS A 21 8.611 -6.001 -16.408 1.00 54.32 H new ATOM 0 HD2 LYS A 21 6.963 -5.364 -18.883 1.00 44.34 H new ATOM 0 HD3 LYS A 21 8.714 -5.436 -18.900 1.00 44.34 H new ATOM 0 HE2 LYS A 21 6.915 -7.720 -17.994 1.00 30.05 H new ATOM 0 HE3 LYS A 21 7.591 -7.577 -19.605 1.00 30.05 H new ATOM 0 HZ1 LYS A 21 9.067 -8.952 -18.483 1.00 51.22 H new ATOM 0 HZ2 LYS A 21 9.837 -7.440 -18.410 1.00 51.22 H new ATOM 0 HZ3 LYS A 21 9.013 -8.040 -17.051 1.00 51.22 H new ATOM 314 N CYS A 22 6.158 -4.254 -13.506 1.00 61.32 N ATOM 315 CA CYS A 22 6.719 -3.763 -12.253 1.00 63.44 C ATOM 316 C CYS A 22 7.922 -4.602 -11.830 1.00 72.23 C ATOM 317 O CYS A 22 7.953 -5.815 -12.042 1.00 12.31 O ATOM 318 CB CYS A 22 5.657 -3.783 -11.152 1.00 43.34 C ATOM 319 SG CYS A 22 5.205 -2.133 -10.526 1.00 41.24 S ATOM 0 H CYS A 22 5.530 -5.051 -13.403 1.00 61.32 H new ATOM 0 HA CYS A 22 7.051 -2.737 -12.410 1.00 63.44 H new ATOM 0 HB2 CYS A 22 4.761 -4.273 -11.534 1.00 43.34 H new ATOM 0 HB3 CYS A 22 6.021 -4.388 -10.322 1.00 43.34 H new ATOM 0 HG CYS A 22 4.300 -2.253 -9.601 1.00 41.24 H new