USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=4 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 180:sc= 0.152 USER MOD Set 1.2: A 12 CYS SG : rot 95:sc= 0.165 USER MOD Single : A 5 HIS : no HD1:sc= -0.45 X(o=-0.45,f=-0.036) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N HIS A 5 0.678 -4.931 -11.446 1.00 62.12 N ATOM 55 CA HIS A 5 0.955 -5.031 -12.875 1.00 34.52 C ATOM 56 C HIS A 5 -0.092 -4.272 -13.685 1.00 64.33 C ATOM 57 O HIS A 5 0.212 -3.711 -14.738 1.00 73.31 O ATOM 58 CB HIS A 5 0.987 -6.498 -13.308 1.00 12.53 C ATOM 59 CG HIS A 5 2.269 -7.194 -12.969 1.00 73.02 C ATOM 60 ND1 HIS A 5 2.803 -8.204 -13.741 1.00 21.10 N ATOM 61 CD2 HIS A 5 3.125 -7.020 -11.935 1.00 52.43 C ATOM 62 CE1 HIS A 5 3.931 -8.622 -13.196 1.00 23.15 C ATOM 63 NE2 HIS A 5 4.149 -7.919 -12.099 1.00 25.02 N ATOM 0 HA HIS A 5 1.930 -4.583 -13.064 1.00 34.52 H new ATOM 0 HB2 HIS A 5 0.160 -7.026 -12.834 1.00 12.53 H new ATOM 0 HB3 HIS A 5 0.826 -6.554 -14.385 1.00 12.53 H new ATOM 0 HD2 HIS A 5 3.021 -6.307 -11.131 1.00 52.43 H new ATOM 0 HE1 HIS A 5 4.567 -9.405 -13.582 1.00 23.15 H new ATOM 0 HE2 HIS A 5 4.949 -8.027 -11.475 1.00 25.02 H new ATOM 71 N SER A 6 -1.324 -4.260 -13.188 1.00 11.13 N ATOM 72 CA SER A 6 -2.416 -3.574 -13.868 1.00 12.41 C ATOM 73 C SER A 6 -2.155 -2.072 -13.936 1.00 55.11 C ATOM 74 O SER A 6 -2.169 -1.477 -15.013 1.00 43.12 O ATOM 75 CB SER A 6 -3.740 -3.841 -13.150 1.00 14.32 C ATOM 76 OG SER A 6 -4.100 -5.209 -13.234 1.00 44.15 O ATOM 0 H SER A 6 -1.591 -4.718 -12.317 1.00 11.13 H new ATOM 0 HA SER A 6 -2.478 -3.961 -14.885 1.00 12.41 H new ATOM 0 HB2 SER A 6 -3.655 -3.548 -12.104 1.00 14.32 H new ATOM 0 HB3 SER A 6 -4.526 -3.227 -13.590 1.00 14.32 H new ATOM 0 HG SER A 6 -4.949 -5.353 -12.766 1.00 44.15 H new ATOM 82 N ALA A 7 -1.919 -1.466 -12.777 1.00 43.34 N ATOM 83 CA ALA A 7 -1.653 -0.034 -12.704 1.00 62.45 C ATOM 84 C ALA A 7 -0.544 0.368 -13.671 1.00 23.14 C ATOM 85 O ALA A 7 -0.698 1.306 -14.454 1.00 31.35 O ATOM 86 CB ALA A 7 -1.286 0.362 -11.282 1.00 52.51 C ATOM 0 H ALA A 7 -1.907 -1.944 -11.876 1.00 43.34 H new ATOM 0 HA ALA A 7 -2.561 0.495 -12.994 1.00 62.45 H new ATOM 0 HB1 ALA A 7 -1.090 1.433 -11.242 1.00 52.51 H new ATOM 0 HB2 ALA A 7 -2.111 0.119 -10.612 1.00 52.51 H new ATOM 0 HB3 ALA A 7 -0.394 -0.182 -10.972 1.00 52.51 H new ATOM 92 N CYS A 8 0.575 -0.346 -13.610 1.00 62.41 N ATOM 93 CA CYS A 8 1.711 -0.064 -14.479 1.00 5.45 C ATOM 94 C CYS A 8 1.350 -0.302 -15.942 1.00 3.02 C ATOM 95 O CYS A 8 1.642 0.524 -16.806 1.00 54.12 O ATOM 96 CB CYS A 8 2.907 -0.935 -14.089 1.00 3.34 C ATOM 97 SG CYS A 8 4.489 -0.394 -14.813 1.00 52.20 S ATOM 0 H CYS A 8 0.719 -1.125 -12.967 1.00 62.41 H new ATOM 0 HA CYS A 8 1.979 0.985 -14.356 1.00 5.45 H new ATOM 0 HB2 CYS A 8 3.000 -0.941 -13.003 1.00 3.34 H new ATOM 0 HB3 CYS A 8 2.711 -1.962 -14.397 1.00 3.34 H new ATOM 0 HG CYS A 8 5.439 -1.191 -14.424 1.00 52.20 H new ATOM 102 N ALA A 9 0.714 -1.437 -16.211 1.00 72.21 N ATOM 103 CA ALA A 9 0.311 -1.784 -17.568 1.00 54.53 C ATOM 104 C ALA A 9 -0.471 -0.646 -18.216 1.00 51.30 C ATOM 105 O ALA A 9 -0.189 -0.250 -19.347 1.00 44.10 O ATOM 106 CB ALA A 9 -0.518 -3.060 -17.563 1.00 42.23 C ATOM 0 H ALA A 9 0.467 -2.132 -15.507 1.00 72.21 H new ATOM 0 HA ALA A 9 1.213 -1.952 -18.156 1.00 54.53 H new ATOM 0 HB1 ALA A 9 -0.812 -3.307 -18.583 1.00 42.23 H new ATOM 0 HB2 ALA A 9 0.073 -3.876 -17.148 1.00 42.23 H new ATOM 0 HB3 ALA A 9 -1.410 -2.912 -16.954 1.00 42.23 H new ATOM 112 N VAL A 10 -1.456 -0.123 -17.492 1.00 72.53 N ATOM 113 CA VAL A 10 -2.279 0.970 -17.997 1.00 21.55 C ATOM 114 C VAL A 10 -1.479 2.264 -18.085 1.00 44.04 C ATOM 115 O VAL A 10 -1.504 2.953 -19.106 1.00 22.44 O ATOM 116 CB VAL A 10 -3.512 1.202 -17.104 1.00 34.33 C ATOM 117 CG1 VAL A 10 -4.373 2.324 -17.663 1.00 51.13 C ATOM 118 CG2 VAL A 10 -4.318 -0.081 -16.965 1.00 53.02 C ATOM 0 H VAL A 10 -1.703 -0.439 -16.554 1.00 72.53 H new ATOM 0 HA VAL A 10 -2.611 0.682 -18.995 1.00 21.55 H new ATOM 0 HB VAL A 10 -3.170 1.499 -16.112 1.00 34.33 H new ATOM 0 HG11 VAL A 10 -5.239 2.473 -17.019 1.00 51.13 H new ATOM 0 HG12 VAL A 10 -3.790 3.244 -17.705 1.00 51.13 H new ATOM 0 HG13 VAL A 10 -4.708 2.060 -18.666 1.00 51.13 H new ATOM 0 HG21 VAL A 10 -5.186 0.101 -16.331 1.00 53.02 H new ATOM 0 HG22 VAL A 10 -4.651 -0.410 -17.949 1.00 53.02 H new ATOM 0 HG23 VAL A 10 -3.696 -0.855 -16.515 1.00 53.02 H new ATOM 128 N ARG A 11 -0.768 2.589 -17.010 1.00 53.12 N ATOM 129 CA ARG A 11 0.040 3.802 -16.966 1.00 73.22 C ATOM 130 C ARG A 11 1.087 3.798 -18.076 1.00 23.43 C ATOM 131 O ARG A 11 1.592 4.849 -18.472 1.00 32.30 O ATOM 132 CB ARG A 11 0.724 3.935 -15.605 1.00 10.25 C ATOM 133 CG ARG A 11 1.384 5.287 -15.384 1.00 74.31 C ATOM 134 CD ARG A 11 1.432 5.649 -13.908 1.00 24.40 C ATOM 135 NE ARG A 11 2.678 5.217 -13.279 1.00 60.05 N ATOM 136 CZ ARG A 11 3.117 5.689 -12.118 1.00 31.42 C ATOM 137 NH1 ARG A 11 2.415 6.602 -11.461 1.00 72.24 N ATOM 138 NH2 ARG A 11 4.260 5.246 -11.610 1.00 44.22 N ATOM 0 H ARG A 11 -0.735 2.029 -16.158 1.00 53.12 H new ATOM 0 HA ARG A 11 -0.621 4.655 -17.117 1.00 73.22 H new ATOM 0 HB2 ARG A 11 -0.013 3.767 -14.820 1.00 10.25 H new ATOM 0 HB3 ARG A 11 1.477 3.153 -15.508 1.00 10.25 H new ATOM 0 HG2 ARG A 11 2.396 5.269 -15.788 1.00 74.31 H new ATOM 0 HG3 ARG A 11 0.836 6.054 -15.930 1.00 74.31 H new ATOM 0 HD2 ARG A 11 1.324 6.728 -13.796 1.00 24.40 H new ATOM 0 HD3 ARG A 11 0.588 5.189 -13.394 1.00 24.40 H new ATOM 0 HE ARG A 11 3.241 4.514 -13.758 1.00 60.05 H new ATOM 0 HH11 ARG A 11 1.535 6.944 -11.847 1.00 72.24 H new ATOM 0 HH12 ARG A 11 2.755 6.962 -10.569 1.00 72.24 H new ATOM 0 HH21 ARG A 11 4.802 4.542 -12.111 1.00 44.22 H new ATOM 0 HH22 ARG A 11 4.596 5.609 -10.718 1.00 44.22 H new ATOM 152 N CYS A 12 1.411 2.608 -18.573 1.00 15.44 N ATOM 153 CA CYS A 12 2.398 2.466 -19.635 1.00 64.13 C ATOM 154 C CYS A 12 1.748 2.621 -21.007 1.00 10.40 C ATOM 155 O CYS A 12 2.213 3.397 -21.843 1.00 4.32 O ATOM 156 CB CYS A 12 3.090 1.105 -19.538 1.00 61.20 C ATOM 157 SG CYS A 12 4.356 1.006 -18.232 1.00 22.21 S ATOM 0 H CYS A 12 1.003 1.728 -18.256 1.00 15.44 H new ATOM 0 HA CYS A 12 3.141 3.254 -19.513 1.00 64.13 H new ATOM 0 HB2 CYS A 12 2.337 0.338 -19.358 1.00 61.20 H new ATOM 0 HB3 CYS A 12 3.554 0.876 -20.497 1.00 61.20 H new ATOM 0 HG CYS A 12 3.828 0.509 -17.153 1.00 22.21 H new ATOM 162 N LEU A 13 0.670 1.879 -21.232 1.00 34.14 N ATOM 163 CA LEU A 13 -0.046 1.934 -22.502 1.00 31.34 C ATOM 164 C LEU A 13 -0.617 3.327 -22.745 1.00 70.02 C ATOM 165 O LEU A 13 -0.826 3.731 -23.888 1.00 55.54 O ATOM 166 CB LEU A 13 -1.172 0.898 -22.520 1.00 40.31 C ATOM 167 CG LEU A 13 -2.556 1.404 -22.111 1.00 42.11 C ATOM 168 CD1 LEU A 13 -3.308 1.938 -23.320 1.00 60.23 C ATOM 169 CD2 LEU A 13 -3.349 0.297 -21.433 1.00 74.11 C ATOM 0 H LEU A 13 0.272 1.232 -20.552 1.00 34.14 H new ATOM 0 HA LEU A 13 0.661 1.707 -23.300 1.00 31.34 H new ATOM 0 HB2 LEU A 13 -1.241 0.484 -23.526 1.00 40.31 H new ATOM 0 HB3 LEU A 13 -0.896 0.079 -21.856 1.00 40.31 H new ATOM 0 HG LEU A 13 -2.428 2.220 -21.400 1.00 42.11 H new ATOM 0 HD11 LEU A 13 -4.290 2.294 -23.009 1.00 60.23 H new ATOM 0 HD12 LEU A 13 -2.747 2.761 -23.763 1.00 60.23 H new ATOM 0 HD13 LEU A 13 -3.426 1.142 -24.056 1.00 60.23 H new ATOM 0 HD21 LEU A 13 -4.331 0.675 -21.149 1.00 74.11 H new ATOM 0 HD22 LEU A 13 -3.467 -0.540 -22.121 1.00 74.11 H new ATOM 0 HD23 LEU A 13 -2.817 -0.038 -20.542 1.00 74.11 H new ATOM 181 N ALA A 14 -0.865 4.057 -21.663 1.00 25.04 N ATOM 182 CA ALA A 14 -1.407 5.407 -21.759 1.00 21.51 C ATOM 183 C ALA A 14 -0.309 6.419 -22.068 1.00 60.44 C ATOM 184 O ALA A 14 -0.577 7.494 -22.603 1.00 14.24 O ATOM 185 CB ALA A 14 -2.124 5.780 -20.470 1.00 41.30 C ATOM 0 H ALA A 14 -0.699 3.736 -20.709 1.00 25.04 H new ATOM 0 HA ALA A 14 -2.124 5.427 -22.580 1.00 21.51 H new ATOM 0 HB1 ALA A 14 -2.524 6.790 -20.555 1.00 41.30 H new ATOM 0 HB2 ALA A 14 -2.941 5.080 -20.292 1.00 41.30 H new ATOM 0 HB3 ALA A 14 -1.422 5.737 -19.637 1.00 41.30 H new ATOM 191 N GLN A 15 0.927 6.067 -21.729 1.00 32.44 N ATOM 192 CA GLN A 15 2.065 6.946 -21.970 1.00 14.14 C ATOM 193 C GLN A 15 2.728 6.625 -23.305 1.00 33.11 C ATOM 194 O GLN A 15 3.869 7.015 -23.552 1.00 20.21 O ATOM 195 CB GLN A 15 3.084 6.818 -20.836 1.00 61.15 C ATOM 196 CG GLN A 15 3.142 8.036 -19.929 1.00 54.21 C ATOM 197 CD GLN A 15 4.361 8.037 -19.029 1.00 64.50 C ATOM 198 OE1 GLN A 15 5.155 8.978 -19.040 1.00 62.21 O ATOM 199 NE2 GLN A 15 4.517 6.978 -18.242 1.00 43.14 N ATOM 0 H GLN A 15 1.166 5.179 -21.287 1.00 32.44 H new ATOM 0 HA GLN A 15 1.699 7.972 -22.005 1.00 14.14 H new ATOM 0 HB2 GLN A 15 2.840 5.941 -20.237 1.00 61.15 H new ATOM 0 HB3 GLN A 15 4.072 6.647 -21.264 1.00 61.15 H new ATOM 0 HG2 GLN A 15 3.146 8.939 -20.540 1.00 54.21 H new ATOM 0 HG3 GLN A 15 2.242 8.070 -19.315 1.00 54.21 H new ATOM 0 HE21 GLN A 15 3.834 6.220 -18.265 1.00 43.14 H new ATOM 0 HE22 GLN A 15 5.319 6.923 -17.615 1.00 43.14 H new ATOM 208 N ARG A 16 2.005 5.912 -24.162 1.00 61.44 N ATOM 209 CA ARG A 16 2.524 5.537 -25.472 1.00 62.41 C ATOM 210 C ARG A 16 3.737 4.621 -25.334 1.00 72.44 C ATOM 211 O ARG A 16 4.793 4.882 -25.910 1.00 3.23 O ATOM 212 CB ARG A 16 2.903 6.785 -26.271 1.00 0.23 C ATOM 213 CG ARG A 16 1.828 7.860 -26.267 1.00 3.03 C ATOM 214 CD ARG A 16 0.517 7.339 -26.833 1.00 71.40 C ATOM 215 NE ARG A 16 0.025 8.169 -27.929 1.00 43.22 N ATOM 216 CZ ARG A 16 -1.230 8.147 -28.362 1.00 14.21 C ATOM 217 NH1 ARG A 16 -2.117 7.341 -27.794 1.00 2.32 N ATOM 218 NH2 ARG A 16 -1.602 8.933 -29.365 1.00 23.13 N ATOM 0 H ARG A 16 1.058 5.582 -23.973 1.00 61.44 H new ATOM 0 HA ARG A 16 1.741 4.997 -26.004 1.00 62.41 H new ATOM 0 HB2 ARG A 16 3.824 7.202 -25.863 1.00 0.23 H new ATOM 0 HB3 ARG A 16 3.113 6.497 -27.301 1.00 0.23 H new ATOM 0 HG2 ARG A 16 1.670 8.215 -25.248 1.00 3.03 H new ATOM 0 HG3 ARG A 16 2.165 8.715 -26.854 1.00 3.03 H new ATOM 0 HD2 ARG A 16 0.655 6.317 -27.186 1.00 71.40 H new ATOM 0 HD3 ARG A 16 -0.231 7.304 -26.041 1.00 71.40 H new ATOM 0 HE ARG A 16 0.682 8.801 -28.387 1.00 43.22 H new ATOM 0 HH11 ARG A 16 -1.836 6.736 -27.022 1.00 2.32 H new ATOM 0 HH12 ARG A 16 -3.080 7.326 -28.129 1.00 2.32 H new ATOM 0 HH21 ARG A 16 -0.923 9.555 -29.804 1.00 23.13 H new ATOM 0 HH22 ARG A 16 -2.566 8.915 -29.696 1.00 23.13 H new ATOM 232 N ARG A 17 3.577 3.547 -24.568 1.00 34.30 N ATOM 233 CA ARG A 17 4.658 2.593 -24.353 1.00 43.13 C ATOM 234 C ARG A 17 4.170 1.162 -24.557 1.00 32.01 C ATOM 235 O ARG A 17 4.839 0.205 -24.168 1.00 31.53 O ATOM 236 CB ARG A 17 5.234 2.751 -22.945 1.00 2.31 C ATOM 237 CG ARG A 17 5.528 4.194 -22.565 1.00 71.54 C ATOM 238 CD ARG A 17 6.655 4.773 -23.407 1.00 33.54 C ATOM 239 NE ARG A 17 7.969 4.384 -22.903 1.00 2.25 N ATOM 240 CZ ARG A 17 9.113 4.820 -23.419 1.00 74.15 C ATOM 241 NH1 ARG A 17 9.103 5.654 -24.450 1.00 12.53 N ATOM 242 NH2 ARG A 17 10.269 4.421 -22.905 1.00 41.34 N ATOM 0 H ARG A 17 2.709 3.316 -24.086 1.00 34.30 H new ATOM 0 HA ARG A 17 5.440 2.799 -25.083 1.00 43.13 H new ATOM 0 HB2 ARG A 17 4.532 2.330 -22.225 1.00 2.31 H new ATOM 0 HB3 ARG A 17 6.153 2.170 -22.870 1.00 2.31 H new ATOM 0 HG2 ARG A 17 4.629 4.796 -22.695 1.00 71.54 H new ATOM 0 HG3 ARG A 17 5.797 4.246 -21.510 1.00 71.54 H new ATOM 0 HD2 ARG A 17 6.548 4.436 -24.438 1.00 33.54 H new ATOM 0 HD3 ARG A 17 6.578 5.860 -23.418 1.00 33.54 H new ATOM 0 HE ARG A 17 8.011 3.742 -22.111 1.00 2.25 H new ATOM 0 HH11 ARG A 17 8.216 5.962 -24.848 1.00 12.53 H new ATOM 0 HH12 ARG A 17 9.982 5.988 -24.845 1.00 12.53 H new ATOM 0 HH21 ARG A 17 10.280 3.779 -22.113 1.00 41.34 H new ATOM 0 HH22 ARG A 17 11.147 4.756 -23.302 1.00 41.34 H new ATOM 256 N LYS A 18 2.999 1.024 -25.169 1.00 34.41 N ATOM 257 CA LYS A 18 2.419 -0.290 -25.426 1.00 4.35 C ATOM 258 C LYS A 18 2.379 -1.125 -24.150 1.00 61.31 C ATOM 259 O LYS A 18 2.462 -2.352 -24.197 1.00 43.22 O ATOM 260 CB LYS A 18 3.222 -1.022 -26.503 1.00 24.32 C ATOM 261 CG LYS A 18 2.361 -1.819 -27.468 1.00 12.45 C ATOM 262 CD LYS A 18 2.360 -1.200 -28.855 1.00 53.43 C ATOM 263 CE LYS A 18 3.671 -1.458 -29.582 1.00 35.30 C ATOM 264 NZ LYS A 18 4.161 -0.244 -30.290 1.00 41.33 N ATOM 0 H LYS A 18 2.432 1.806 -25.497 1.00 34.41 H new ATOM 0 HA LYS A 18 1.397 -0.147 -25.778 1.00 4.35 H new ATOM 0 HB2 LYS A 18 3.806 -0.294 -27.066 1.00 24.32 H new ATOM 0 HB3 LYS A 18 3.931 -1.695 -26.021 1.00 24.32 H new ATOM 0 HG2 LYS A 18 2.730 -2.843 -27.526 1.00 12.45 H new ATOM 0 HG3 LYS A 18 1.340 -1.869 -27.090 1.00 12.45 H new ATOM 0 HD2 LYS A 18 1.534 -1.609 -29.436 1.00 53.43 H new ATOM 0 HD3 LYS A 18 2.192 -0.126 -28.775 1.00 53.43 H new ATOM 0 HE2 LYS A 18 4.424 -1.790 -28.867 1.00 35.30 H new ATOM 0 HE3 LYS A 18 3.535 -2.267 -30.300 1.00 35.30 H new ATOM 0 HZ1 LYS A 18 5.056 -0.461 -30.773 1.00 41.33 H new ATOM 0 HZ2 LYS A 18 3.454 0.058 -30.991 1.00 41.33 H new ATOM 0 HZ3 LYS A 18 4.315 0.521 -29.602 1.00 41.33 H new ATOM 278 N GLY A 19 2.249 -0.452 -23.011 1.00 25.34 N ATOM 279 CA GLY A 19 2.199 -1.150 -21.739 1.00 10.41 C ATOM 280 C GLY A 19 3.577 -1.503 -21.216 1.00 43.22 C ATOM 281 O GLY A 19 4.586 -1.213 -21.859 1.00 34.21 O ATOM 0 H GLY A 19 2.177 0.563 -22.946 1.00 25.34 H new ATOM 0 HA2 GLY A 19 1.684 -0.528 -21.007 1.00 10.41 H new ATOM 0 HA3 GLY A 19 1.612 -2.062 -21.851 1.00 10.41 H new ATOM 285 N GLY A 20 3.622 -2.130 -20.044 1.00 54.25 N ATOM 286 CA GLY A 20 4.892 -2.511 -19.455 1.00 13.24 C ATOM 287 C GLY A 20 4.744 -3.610 -18.421 1.00 44.30 C ATOM 288 O GLY A 20 3.882 -4.479 -18.546 1.00 72.23 O ATOM 0 H GLY A 20 2.801 -2.381 -19.492 1.00 54.25 H new ATOM 0 HA2 GLY A 20 5.568 -2.845 -20.242 1.00 13.24 H new ATOM 0 HA3 GLY A 20 5.350 -1.638 -18.990 1.00 13.24 H new ATOM 292 N LYS A 21 5.590 -3.573 -17.397 1.00 33.25 N ATOM 293 CA LYS A 21 5.551 -4.573 -16.336 1.00 63.43 C ATOM 294 C LYS A 21 6.237 -4.057 -15.076 1.00 5.22 C ATOM 295 O LYS A 21 7.019 -3.107 -15.127 1.00 44.12 O ATOM 296 CB LYS A 21 6.224 -5.867 -16.802 1.00 51.43 C ATOM 297 CG LYS A 21 7.566 -5.645 -17.478 1.00 2.14 C ATOM 298 CD LYS A 21 7.469 -5.825 -18.983 1.00 64.23 C ATOM 299 CE LYS A 21 8.744 -6.427 -19.556 1.00 34.04 C ATOM 300 NZ LYS A 21 8.608 -7.891 -19.793 1.00 12.14 N ATOM 0 H LYS A 21 6.311 -2.861 -17.279 1.00 33.25 H new ATOM 0 HA LYS A 21 4.506 -4.777 -16.102 1.00 63.43 H new ATOM 0 HB2 LYS A 21 6.363 -6.524 -15.943 1.00 51.43 H new ATOM 0 HB3 LYS A 21 5.559 -6.384 -17.494 1.00 51.43 H new ATOM 0 HG2 LYS A 21 7.926 -4.641 -17.253 1.00 2.14 H new ATOM 0 HG3 LYS A 21 8.298 -6.344 -17.074 1.00 2.14 H new ATOM 0 HD2 LYS A 21 6.623 -6.470 -19.220 1.00 64.23 H new ATOM 0 HD3 LYS A 21 7.277 -4.861 -19.454 1.00 64.23 H new ATOM 0 HE2 LYS A 21 8.992 -5.929 -20.493 1.00 34.04 H new ATOM 0 HE3 LYS A 21 9.572 -6.245 -18.870 1.00 34.04 H new ATOM 0 HZ1 LYS A 21 9.497 -8.264 -20.183 1.00 12.14 H new ATOM 0 HZ2 LYS A 21 8.397 -8.370 -18.894 1.00 12.14 H new ATOM 0 HZ3 LYS A 21 7.835 -8.063 -20.467 1.00 12.14 H new ATOM 314 N CYS A 22 5.941 -4.689 -13.945 1.00 42.30 N ATOM 315 CA CYS A 22 6.530 -4.294 -12.671 1.00 60.10 C ATOM 316 C CYS A 22 7.724 -5.180 -12.326 1.00 12.30 C ATOM 317 O CYS A 22 7.706 -6.387 -12.566 1.00 72.13 O ATOM 318 CB CYS A 22 5.485 -4.371 -11.557 1.00 33.35 C ATOM 319 SG CYS A 22 5.112 -2.769 -10.775 1.00 14.23 S ATOM 0 H CYS A 22 5.296 -5.477 -13.885 1.00 42.30 H new ATOM 0 HA CYS A 22 6.878 -3.265 -12.763 1.00 60.10 H new ATOM 0 HB2 CYS A 22 4.564 -4.787 -11.966 1.00 33.35 H new ATOM 0 HB3 CYS A 22 5.836 -5.064 -10.792 1.00 33.35 H new ATOM 0 HG CYS A 22 4.216 -2.937 -9.848 1.00 14.23 H new