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 -28:sc= 0.409 USER MOD Set 1.2: A 12 CYS SG : rot 149:sc= 0.182 USER MOD Single : A 5 HIS : no HD1:sc= -0.625 K(o=-0.63,f=-0.1) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0934 X(o=-0.093,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -154:sc= -0.173 (180deg=-0.653) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N HIS A 5 0.906 -4.507 -11.019 1.00 42.03 N ATOM 55 CA HIS A 5 1.229 -4.624 -12.437 1.00 30.51 C ATOM 56 C HIS A 5 0.175 -3.929 -13.293 1.00 62.15 C ATOM 57 O HIS A 5 0.460 -3.484 -14.405 1.00 40.31 O ATOM 58 CB HIS A 5 1.338 -6.096 -12.837 1.00 32.35 C ATOM 59 CG HIS A 5 2.712 -6.665 -12.661 1.00 3.42 C ATOM 60 ND1 HIS A 5 3.363 -7.378 -13.645 1.00 44.32 N ATOM 61 CD2 HIS A 5 3.561 -6.620 -11.607 1.00 34.21 C ATOM 62 CE1 HIS A 5 4.552 -7.749 -13.204 1.00 10.22 C ATOM 63 NE2 HIS A 5 4.697 -7.301 -11.970 1.00 35.34 N ATOM 0 HA HIS A 5 2.189 -4.137 -12.607 1.00 30.51 H new ATOM 0 HB2 HIS A 5 0.634 -6.678 -12.243 1.00 32.35 H new ATOM 0 HB3 HIS A 5 1.040 -6.203 -13.880 1.00 32.35 H new ATOM 0 HD2 HIS A 5 3.379 -6.138 -10.658 1.00 34.21 H new ATOM 0 HE1 HIS A 5 5.281 -8.321 -13.758 1.00 10.22 H new ATOM 0 HE2 HIS A 5 5.519 -7.438 -11.382 1.00 35.34 H new ATOM 71 N SER A 6 -1.043 -3.841 -12.769 1.00 2.43 N ATOM 72 CA SER A 6 -2.140 -3.204 -13.487 1.00 53.33 C ATOM 73 C SER A 6 -1.889 -1.708 -13.648 1.00 3.41 C ATOM 74 O SER A 6 -1.901 -1.181 -14.760 1.00 1.10 O ATOM 75 CB SER A 6 -3.462 -3.434 -12.751 1.00 64.12 C ATOM 76 OG SER A 6 -4.075 -4.641 -13.169 1.00 65.43 O ATOM 0 H SER A 6 -1.295 -4.203 -11.849 1.00 2.43 H new ATOM 0 HA SER A 6 -2.201 -3.653 -14.478 1.00 53.33 H new ATOM 0 HB2 SER A 6 -3.283 -3.467 -11.676 1.00 64.12 H new ATOM 0 HB3 SER A 6 -4.135 -2.597 -12.936 1.00 64.12 H new ATOM 0 HG SER A 6 -4.917 -4.766 -12.683 1.00 65.43 H new ATOM 82 N ALA A 7 -1.661 -1.029 -12.528 1.00 43.23 N ATOM 83 CA ALA A 7 -1.404 0.406 -12.544 1.00 31.04 C ATOM 84 C ALA A 7 -0.293 0.754 -13.528 1.00 40.51 C ATOM 85 O ALA A 7 -0.449 1.642 -14.368 1.00 20.24 O ATOM 86 CB ALA A 7 -1.047 0.893 -11.147 1.00 45.12 C ATOM 0 H ALA A 7 -1.649 -1.450 -11.599 1.00 43.23 H new ATOM 0 HA ALA A 7 -2.313 0.910 -12.871 1.00 31.04 H new ATOM 0 HB1 ALA A 7 -0.858 1.966 -11.173 1.00 45.12 H new ATOM 0 HB2 ALA A 7 -1.874 0.687 -10.467 1.00 45.12 H new ATOM 0 HB3 ALA A 7 -0.153 0.375 -10.798 1.00 45.12 H new ATOM 92 N CYS A 8 0.829 0.051 -13.420 1.00 3.44 N ATOM 93 CA CYS A 8 1.968 0.287 -14.299 1.00 72.33 C ATOM 94 C CYS A 8 1.612 -0.037 -15.748 1.00 1.44 C ATOM 95 O CYS A 8 1.899 0.742 -16.657 1.00 35.05 O ATOM 96 CB CYS A 8 3.165 -0.557 -13.856 1.00 34.10 C ATOM 97 SG CYS A 8 4.755 -0.021 -14.564 1.00 62.42 S ATOM 0 H CYS A 8 0.974 -0.688 -12.732 1.00 3.44 H new ATOM 0 HA CYS A 8 2.233 1.342 -14.234 1.00 72.33 H new ATOM 0 HB2 CYS A 8 3.235 -0.527 -12.769 1.00 34.10 H new ATOM 0 HB3 CYS A 8 2.987 -1.596 -14.135 1.00 34.10 H new ATOM 0 HG CYS A 8 4.548 0.545 -15.716 1.00 62.42 H new ATOM 102 N ALA A 9 0.986 -1.191 -15.954 1.00 11.42 N ATOM 103 CA ALA A 9 0.589 -1.616 -17.290 1.00 71.12 C ATOM 104 C ALA A 9 -0.201 -0.523 -18.002 1.00 72.42 C ATOM 105 O ALA A 9 0.080 -0.190 -19.153 1.00 72.05 O ATOM 106 CB ALA A 9 -0.228 -2.897 -17.215 1.00 73.40 C ATOM 0 H ALA A 9 0.743 -1.848 -15.213 1.00 11.42 H new ATOM 0 HA ALA A 9 1.494 -1.808 -17.867 1.00 71.12 H new ATOM 0 HB1 ALA A 9 -0.518 -3.203 -18.220 1.00 73.40 H new ATOM 0 HB2 ALA A 9 0.370 -3.683 -16.755 1.00 73.40 H new ATOM 0 HB3 ALA A 9 -1.122 -2.724 -16.616 1.00 73.40 H new ATOM 112 N VAL A 10 -1.192 0.031 -17.310 1.00 63.32 N ATOM 113 CA VAL A 10 -2.023 1.086 -17.877 1.00 3.55 C ATOM 114 C VAL A 10 -1.233 2.381 -18.036 1.00 74.02 C ATOM 115 O VAL A 10 -1.262 3.011 -19.093 1.00 52.14 O ATOM 116 CB VAL A 10 -3.260 1.357 -17.001 1.00 13.45 C ATOM 117 CG1 VAL A 10 -4.119 2.454 -17.613 1.00 24.30 C ATOM 118 CG2 VAL A 10 -4.067 0.082 -16.809 1.00 63.23 C ATOM 0 H VAL A 10 -1.439 -0.233 -16.356 1.00 63.32 H new ATOM 0 HA VAL A 10 -2.350 0.740 -18.858 1.00 3.55 H new ATOM 0 HB VAL A 10 -2.922 1.697 -16.022 1.00 13.45 H new ATOM 0 HG11 VAL A 10 -4.988 2.631 -16.980 1.00 24.30 H new ATOM 0 HG12 VAL A 10 -3.535 3.371 -17.693 1.00 24.30 H new ATOM 0 HG13 VAL A 10 -4.450 2.146 -18.605 1.00 24.30 H new ATOM 0 HG21 VAL A 10 -4.937 0.292 -16.187 1.00 63.23 H new ATOM 0 HG22 VAL A 10 -4.395 -0.290 -17.779 1.00 63.23 H new ATOM 0 HG23 VAL A 10 -3.447 -0.671 -16.322 1.00 63.23 H new ATOM 128 N ARG A 11 -0.529 2.772 -16.980 1.00 24.15 N ATOM 129 CA ARG A 11 0.269 3.992 -17.002 1.00 53.30 C ATOM 130 C ARG A 11 1.319 3.935 -18.108 1.00 11.44 C ATOM 131 O ARG A 11 1.815 4.967 -18.561 1.00 52.13 O ATOM 132 CB ARG A 11 0.949 4.208 -15.649 1.00 33.33 C ATOM 133 CG ARG A 11 1.705 5.522 -15.549 1.00 53.53 C ATOM 134 CD ARG A 11 1.193 6.373 -14.397 1.00 45.43 C ATOM 135 NE ARG A 11 0.132 7.284 -14.819 1.00 3.15 N ATOM 136 CZ ARG A 11 -0.276 8.321 -14.096 1.00 32.04 C ATOM 137 NH1 ARG A 11 0.285 8.577 -12.922 1.00 41.41 N ATOM 138 NH2 ARG A 11 -1.248 9.104 -14.547 1.00 3.24 N ATOM 0 H ARG A 11 -0.495 2.262 -16.098 1.00 24.15 H new ATOM 0 HA ARG A 11 -0.400 4.829 -17.202 1.00 53.30 H new ATOM 0 HB2 ARG A 11 0.194 4.172 -14.863 1.00 33.33 H new ATOM 0 HB3 ARG A 11 1.641 3.386 -15.464 1.00 33.33 H new ATOM 0 HG2 ARG A 11 2.768 5.322 -15.411 1.00 53.53 H new ATOM 0 HG3 ARG A 11 1.603 6.074 -16.484 1.00 53.53 H new ATOM 0 HD2 ARG A 11 0.820 5.724 -13.605 1.00 45.43 H new ATOM 0 HD3 ARG A 11 2.018 6.948 -13.976 1.00 45.43 H new ATOM 0 HE ARG A 11 -0.320 7.115 -15.718 1.00 3.15 H new ATOM 0 HH11 ARG A 11 1.032 7.977 -12.572 1.00 41.41 H new ATOM 0 HH12 ARG A 11 -0.030 9.374 -12.369 1.00 41.41 H new ATOM 0 HH21 ARG A 11 -1.682 8.910 -15.449 1.00 3.24 H new ATOM 0 HH22 ARG A 11 -1.561 9.900 -13.991 1.00 3.24 H new ATOM 152 N CYS A 12 1.654 2.723 -18.536 1.00 52.15 N ATOM 153 CA CYS A 12 2.645 2.530 -19.588 1.00 3.23 C ATOM 154 C CYS A 12 1.997 2.602 -20.967 1.00 54.11 C ATOM 155 O CYS A 12 2.456 3.335 -21.844 1.00 61.01 O ATOM 156 CB CYS A 12 3.349 1.183 -19.413 1.00 2.13 C ATOM 157 SG CYS A 12 4.614 1.170 -18.102 1.00 22.11 S ATOM 0 H CYS A 12 1.254 1.859 -18.170 1.00 52.15 H new ATOM 0 HA CYS A 12 3.381 3.330 -19.510 1.00 3.23 H new ATOM 0 HB2 CYS A 12 2.602 0.421 -19.190 1.00 2.13 H new ATOM 0 HB3 CYS A 12 3.817 0.904 -20.357 1.00 2.13 H new ATOM 0 HG CYS A 12 4.680 -0.016 -17.574 1.00 22.11 H new ATOM 162 N LEU A 13 0.926 1.837 -21.152 1.00 4.22 N ATOM 163 CA LEU A 13 0.213 1.814 -22.424 1.00 62.32 C ATOM 164 C LEU A 13 -0.370 3.186 -22.747 1.00 61.31 C ATOM 165 O LEU A 13 -0.580 3.523 -23.912 1.00 14.14 O ATOM 166 CB LEU A 13 -0.903 0.769 -22.386 1.00 71.54 C ATOM 167 CG LEU A 13 -2.293 1.284 -22.010 1.00 24.15 C ATOM 168 CD1 LEU A 13 -3.046 1.741 -23.249 1.00 14.55 C ATOM 169 CD2 LEU A 13 -3.078 0.209 -21.272 1.00 1.43 C ATOM 0 H LEU A 13 0.533 1.225 -20.437 1.00 4.22 H new ATOM 0 HA LEU A 13 0.924 1.549 -23.206 1.00 62.32 H new ATOM 0 HB2 LEU A 13 -0.965 0.298 -23.367 1.00 71.54 H new ATOM 0 HB3 LEU A 13 -0.621 -0.008 -21.676 1.00 71.54 H new ATOM 0 HG LEU A 13 -2.175 2.140 -21.346 1.00 24.15 H new ATOM 0 HD11 LEU A 13 -4.033 2.104 -22.962 1.00 14.55 H new ATOM 0 HD12 LEU A 13 -2.492 2.543 -23.736 1.00 14.55 H new ATOM 0 HD13 LEU A 13 -3.154 0.904 -23.939 1.00 14.55 H new ATOM 0 HD21 LEU A 13 -4.065 0.593 -21.012 1.00 1.43 H new ATOM 0 HD22 LEU A 13 -3.186 -0.667 -21.912 1.00 1.43 H new ATOM 0 HD23 LEU A 13 -2.546 -0.070 -20.362 1.00 1.43 H new ATOM 181 N ALA A 14 -0.626 3.973 -21.708 1.00 15.31 N ATOM 182 CA ALA A 14 -1.181 5.310 -21.881 1.00 42.21 C ATOM 183 C ALA A 14 -0.092 6.313 -22.245 1.00 44.32 C ATOM 184 O ALA A 14 -0.368 7.354 -22.841 1.00 14.15 O ATOM 185 CB ALA A 14 -1.904 5.749 -20.617 1.00 12.53 C ATOM 0 H ALA A 14 -0.458 3.708 -20.737 1.00 15.31 H new ATOM 0 HA ALA A 14 -1.897 5.276 -22.702 1.00 42.21 H new ATOM 0 HB1 ALA A 14 -2.313 6.749 -20.761 1.00 12.53 H new ATOM 0 HB2 ALA A 14 -2.714 5.053 -20.401 1.00 12.53 H new ATOM 0 HB3 ALA A 14 -1.203 5.760 -19.782 1.00 12.53 H new ATOM 191 N GLN A 15 1.146 5.993 -21.883 1.00 65.00 N ATOM 192 CA GLN A 15 2.277 6.868 -22.171 1.00 73.00 C ATOM 193 C GLN A 15 2.947 6.477 -23.484 1.00 52.32 C ATOM 194 O GLN A 15 4.085 6.863 -23.750 1.00 64.20 O ATOM 195 CB GLN A 15 3.294 6.814 -21.030 1.00 0.40 C ATOM 196 CG GLN A 15 3.337 8.083 -20.193 1.00 71.30 C ATOM 197 CD GLN A 15 4.555 8.147 -19.293 1.00 43.44 C ATOM 198 OE1 GLN A 15 5.229 9.175 -19.214 1.00 41.13 O ATOM 199 NE2 GLN A 15 4.845 7.047 -18.609 1.00 0.24 N ATOM 0 H GLN A 15 1.392 5.135 -21.390 1.00 65.00 H new ATOM 0 HA GLN A 15 1.901 7.887 -22.265 1.00 73.00 H new ATOM 0 HB2 GLN A 15 3.057 5.970 -20.383 1.00 0.40 H new ATOM 0 HB3 GLN A 15 4.285 6.629 -21.446 1.00 0.40 H new ATOM 0 HG2 GLN A 15 3.332 8.950 -20.854 1.00 71.30 H new ATOM 0 HG3 GLN A 15 2.436 8.142 -19.583 1.00 71.30 H new ATOM 0 HE21 GLN A 15 4.259 6.218 -18.705 1.00 0.24 H new ATOM 0 HE22 GLN A 15 5.654 7.031 -17.988 1.00 0.24 H new ATOM 208 N ARG A 16 2.233 5.710 -24.302 1.00 21.04 N ATOM 209 CA ARG A 16 2.760 5.266 -25.587 1.00 34.25 C ATOM 210 C ARG A 16 3.980 4.370 -25.394 1.00 12.12 C ATOM 211 O ARG A 16 5.036 4.608 -25.980 1.00 53.24 O ATOM 212 CB ARG A 16 3.130 6.470 -26.454 1.00 13.41 C ATOM 213 CG ARG A 16 2.045 7.533 -26.515 1.00 1.54 C ATOM 214 CD ARG A 16 1.962 8.166 -27.895 1.00 0.42 C ATOM 215 NE ARG A 16 0.863 7.617 -28.684 1.00 33.13 N ATOM 216 CZ ARG A 16 0.790 7.709 -30.007 1.00 14.52 C ATOM 217 NH1 ARG A 16 1.747 8.326 -30.685 1.00 40.44 N ATOM 218 NH2 ARG A 16 -0.243 7.184 -30.654 1.00 23.22 N ATOM 0 H ARG A 16 1.289 5.383 -24.098 1.00 21.04 H new ATOM 0 HA ARG A 16 1.984 4.690 -26.090 1.00 34.25 H new ATOM 0 HB2 ARG A 16 4.045 6.918 -26.067 1.00 13.41 H new ATOM 0 HB3 ARG A 16 3.347 6.126 -27.465 1.00 13.41 H new ATOM 0 HG2 ARG A 16 1.083 7.088 -26.259 1.00 1.54 H new ATOM 0 HG3 ARG A 16 2.247 8.304 -25.771 1.00 1.54 H new ATOM 0 HD2 ARG A 16 1.832 9.243 -27.792 1.00 0.42 H new ATOM 0 HD3 ARG A 16 2.902 8.008 -28.424 1.00 0.42 H new ATOM 0 HE ARG A 16 0.110 7.136 -28.192 1.00 33.13 H new ATOM 0 HH11 ARG A 16 2.542 8.731 -30.191 1.00 40.44 H new ATOM 0 HH12 ARG A 16 1.689 8.395 -31.701 1.00 40.44 H new ATOM 0 HH21 ARG A 16 -0.982 6.709 -30.135 1.00 23.22 H new ATOM 0 HH22 ARG A 16 -0.298 7.255 -31.670 1.00 23.22 H new ATOM 232 N ARG A 17 3.827 3.340 -24.568 1.00 11.21 N ATOM 233 CA ARG A 17 4.916 2.410 -24.297 1.00 4.25 C ATOM 234 C ARG A 17 4.441 0.965 -24.420 1.00 44.41 C ATOM 235 O ARG A 17 5.118 0.038 -23.975 1.00 73.34 O ATOM 236 CB ARG A 17 5.486 2.653 -22.898 1.00 1.13 C ATOM 237 CG ARG A 17 5.778 4.116 -22.604 1.00 74.33 C ATOM 238 CD ARG A 17 6.856 4.664 -23.525 1.00 43.31 C ATOM 239 NE ARG A 17 7.880 5.402 -22.790 1.00 2.00 N ATOM 240 CZ ARG A 17 8.866 4.819 -22.117 1.00 33.50 C ATOM 241 NH1 ARG A 17 8.960 3.496 -22.087 1.00 3.42 N ATOM 242 NH2 ARG A 17 9.760 5.558 -21.473 1.00 35.02 N ATOM 0 H ARG A 17 2.959 3.129 -24.075 1.00 11.21 H new ATOM 0 HA ARG A 17 5.699 2.581 -25.036 1.00 4.25 H new ATOM 0 HB2 ARG A 17 4.781 2.276 -22.157 1.00 1.13 H new ATOM 0 HB3 ARG A 17 6.405 2.078 -22.785 1.00 1.13 H new ATOM 0 HG2 ARG A 17 4.866 4.701 -22.721 1.00 74.33 H new ATOM 0 HG3 ARG A 17 6.095 4.224 -21.567 1.00 74.33 H new ATOM 0 HD2 ARG A 17 7.321 3.841 -24.068 1.00 43.31 H new ATOM 0 HD3 ARG A 17 6.400 5.319 -24.268 1.00 43.31 H new ATOM 0 HE ARG A 17 7.836 6.421 -22.794 1.00 2.00 H new ATOM 0 HH11 ARG A 17 8.275 2.925 -22.581 1.00 3.42 H new ATOM 0 HH12 ARG A 17 9.718 3.050 -21.570 1.00 3.42 H new ATOM 0 HH21 ARG A 17 9.691 6.575 -21.494 1.00 35.02 H new ATOM 0 HH22 ARG A 17 10.516 5.109 -20.957 1.00 35.02 H new ATOM 256 N LYS A 18 3.273 0.782 -25.027 1.00 25.14 N ATOM 257 CA LYS A 18 2.707 -0.549 -25.210 1.00 51.01 C ATOM 258 C LYS A 18 2.670 -1.311 -23.890 1.00 31.45 C ATOM 259 O LYS A 18 2.764 -2.538 -23.867 1.00 3.22 O ATOM 260 CB LYS A 18 3.520 -1.334 -26.242 1.00 31.01 C ATOM 261 CG LYS A 18 2.665 -2.047 -27.275 1.00 20.40 C ATOM 262 CD LYS A 18 3.514 -2.874 -28.226 1.00 73.32 C ATOM 263 CE LYS A 18 4.350 -1.990 -29.139 1.00 74.41 C ATOM 264 NZ LYS A 18 4.657 -2.662 -30.432 1.00 71.12 N ATOM 0 H LYS A 18 2.700 1.539 -25.400 1.00 25.14 H new ATOM 0 HA LYS A 18 1.685 -0.435 -25.572 1.00 51.01 H new ATOM 0 HB2 LYS A 18 4.199 -0.651 -26.753 1.00 31.01 H new ATOM 0 HB3 LYS A 18 4.137 -2.068 -25.724 1.00 31.01 H new ATOM 0 HG2 LYS A 18 1.947 -2.694 -26.771 1.00 20.40 H new ATOM 0 HG3 LYS A 18 2.091 -1.314 -27.842 1.00 20.40 H new ATOM 0 HD2 LYS A 18 4.169 -3.530 -27.653 1.00 73.32 H new ATOM 0 HD3 LYS A 18 2.869 -3.514 -28.828 1.00 73.32 H new ATOM 0 HE2 LYS A 18 3.817 -1.059 -29.331 1.00 74.41 H new ATOM 0 HE3 LYS A 18 5.281 -1.726 -28.637 1.00 74.41 H new ATOM 0 HZ1 LYS A 18 5.228 -2.027 -31.026 1.00 71.12 H new ATOM 0 HZ2 LYS A 18 5.188 -3.538 -30.251 1.00 71.12 H new ATOM 0 HZ3 LYS A 18 3.770 -2.891 -30.924 1.00 71.12 H new ATOM 278 N GLY A 19 2.530 -0.576 -22.790 1.00 64.33 N ATOM 279 CA GLY A 19 2.482 -1.201 -21.481 1.00 51.13 C ATOM 280 C GLY A 19 3.862 -1.512 -20.936 1.00 34.00 C ATOM 281 O GLY A 19 4.869 -1.256 -21.594 1.00 1.01 O ATOM 0 H GLY A 19 2.449 0.441 -22.783 1.00 64.33 H new ATOM 0 HA2 GLY A 19 1.960 -0.543 -20.786 1.00 51.13 H new ATOM 0 HA3 GLY A 19 1.903 -2.122 -21.543 1.00 51.13 H new ATOM 285 N GLY A 20 3.908 -2.065 -19.728 1.00 30.23 N ATOM 286 CA GLY A 20 5.179 -2.401 -19.114 1.00 4.43 C ATOM 287 C GLY A 20 5.037 -3.432 -18.012 1.00 61.11 C ATOM 288 O GLY A 20 4.181 -4.314 -18.083 1.00 52.14 O ATOM 0 H GLY A 20 3.088 -2.286 -19.164 1.00 30.23 H new ATOM 0 HA2 GLY A 20 5.858 -2.781 -19.877 1.00 4.43 H new ATOM 0 HA3 GLY A 20 5.632 -1.497 -18.706 1.00 4.43 H new ATOM 292 N LYS A 21 5.879 -3.324 -16.990 1.00 64.13 N ATOM 293 CA LYS A 21 5.845 -4.255 -15.868 1.00 42.42 C ATOM 294 C LYS A 21 6.517 -3.650 -14.639 1.00 54.13 C ATOM 295 O LYS A 21 7.209 -2.636 -14.733 1.00 54.31 O ATOM 296 CB LYS A 21 6.536 -5.567 -16.246 1.00 52.10 C ATOM 297 CG LYS A 21 7.926 -5.377 -16.827 1.00 24.11 C ATOM 298 CD LYS A 21 7.922 -5.512 -18.340 1.00 54.34 C ATOM 299 CE LYS A 21 7.996 -6.969 -18.771 1.00 5.43 C ATOM 300 NZ LYS A 21 9.268 -7.611 -18.335 1.00 54.15 N ATOM 0 H LYS A 21 6.594 -2.600 -16.915 1.00 64.13 H new ATOM 0 HA LYS A 21 4.801 -4.457 -15.628 1.00 42.42 H new ATOM 0 HB2 LYS A 21 6.605 -6.200 -15.361 1.00 52.10 H new ATOM 0 HB3 LYS A 21 5.918 -6.098 -16.970 1.00 52.10 H new ATOM 0 HG2 LYS A 21 8.306 -4.394 -16.550 1.00 24.11 H new ATOM 0 HG3 LYS A 21 8.605 -6.114 -16.397 1.00 24.11 H new ATOM 0 HD2 LYS A 21 7.017 -5.058 -18.744 1.00 54.34 H new ATOM 0 HD3 LYS A 21 8.767 -4.965 -18.757 1.00 54.34 H new ATOM 0 HE2 LYS A 21 7.151 -7.515 -18.352 1.00 5.43 H new ATOM 0 HE3 LYS A 21 7.910 -7.032 -19.856 1.00 5.43 H new ATOM 0 HZ1 LYS A 21 9.496 -8.399 -18.974 1.00 54.15 H new ATOM 0 HZ2 LYS A 21 10.037 -6.911 -18.361 1.00 54.15 H new ATOM 0 HZ3 LYS A 21 9.160 -7.972 -17.366 1.00 54.15 H new ATOM 314 N CYS A 22 6.309 -4.279 -13.488 1.00 22.45 N ATOM 315 CA CYS A 22 6.895 -3.805 -12.240 1.00 11.42 C ATOM 316 C CYS A 22 8.101 -4.653 -11.848 1.00 5.31 C ATOM 317 O CYS A 22 8.076 -5.879 -11.960 1.00 51.52 O ATOM 318 CB CYS A 22 5.853 -3.832 -11.120 1.00 31.31 C ATOM 319 SG CYS A 22 5.230 -2.188 -10.643 1.00 71.21 S ATOM 0 H CYS A 22 5.738 -5.119 -13.393 1.00 22.45 H new ATOM 0 HA CYS A 22 7.229 -2.779 -12.392 1.00 11.42 H new ATOM 0 HB2 CYS A 22 5.012 -4.450 -11.436 1.00 31.31 H new ATOM 0 HB3 CYS A 22 6.290 -4.311 -10.244 1.00 31.31 H new ATOM 0 HG CYS A 22 4.353 -2.315 -9.692 1.00 71.21 H new