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 Single : A 5 HIS : no HD1:sc= -0.471 X(o=-0.47,f=-0.21) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 CYS SG : rot 82:sc= 0.101 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0.428 (180deg=0.259) 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 0.659 -4.397 -10.900 1.00 13.53 N ATOM 55 CA HIS A 5 0.932 -4.593 -12.319 1.00 21.42 C ATOM 56 C HIS A 5 -0.141 -3.928 -13.176 1.00 65.31 C ATOM 57 O HIS A 5 0.117 -3.533 -14.313 1.00 53.20 O ATOM 58 CB HIS A 5 1.008 -6.086 -12.643 1.00 13.30 C ATOM 59 CG HIS A 5 1.203 -6.373 -14.100 1.00 21.02 C ATOM 60 ND1 HIS A 5 2.445 -6.554 -14.671 1.00 50.44 N ATOM 61 CD2 HIS A 5 0.305 -6.513 -15.103 1.00 1.51 C ATOM 62 CE1 HIS A 5 2.302 -6.790 -15.963 1.00 45.03 C ATOM 63 NE2 HIS A 5 1.013 -6.771 -16.251 1.00 4.14 N ATOM 0 HA HIS A 5 1.892 -4.130 -12.547 1.00 21.42 H new ATOM 0 HB2 HIS A 5 1.829 -6.530 -12.080 1.00 13.30 H new ATOM 0 HB3 HIS A 5 0.092 -6.570 -12.305 1.00 13.30 H new ATOM 0 HD2 HIS A 5 -0.769 -6.436 -15.017 1.00 1.51 H new ATOM 0 HE1 HIS A 5 3.103 -6.968 -16.665 1.00 45.03 H new ATOM 0 HE2 HIS A 5 0.609 -6.923 -17.175 1.00 4.14 H new ATOM 71 N SER A 6 -1.343 -3.809 -12.623 1.00 75.33 N ATOM 72 CA SER A 6 -2.456 -3.196 -13.339 1.00 73.41 C ATOM 73 C SER A 6 -2.208 -1.707 -13.557 1.00 1.25 C ATOM 74 O SER A 6 -2.214 -1.224 -14.689 1.00 23.35 O ATOM 75 CB SER A 6 -3.761 -3.400 -12.567 1.00 11.14 C ATOM 76 OG SER A 6 -4.550 -4.418 -13.157 1.00 62.41 O ATOM 0 H SER A 6 -1.572 -4.129 -11.682 1.00 75.33 H new ATOM 0 HA SER A 6 -2.539 -3.679 -14.313 1.00 73.41 H new ATOM 0 HB2 SER A 6 -3.538 -3.662 -11.533 1.00 11.14 H new ATOM 0 HB3 SER A 6 -4.324 -2.467 -12.545 1.00 11.14 H new ATOM 0 HG SER A 6 -5.377 -4.530 -12.644 1.00 62.41 H new ATOM 82 N ALA A 7 -1.990 -0.984 -12.463 1.00 10.11 N ATOM 83 CA ALA A 7 -1.738 0.450 -12.533 1.00 25.03 C ATOM 84 C ALA A 7 -0.618 0.763 -13.519 1.00 63.25 C ATOM 85 O ALA A 7 -0.729 1.684 -14.329 1.00 20.00 O ATOM 86 CB ALA A 7 -1.395 0.993 -11.153 1.00 52.44 C ATOM 0 H ALA A 7 -1.983 -1.368 -11.518 1.00 10.11 H new ATOM 0 HA ALA A 7 -2.646 0.937 -12.888 1.00 25.03 H new ATOM 0 HB1 ALA A 7 -1.209 2.065 -11.220 1.00 52.44 H new ATOM 0 HB2 ALA A 7 -2.227 0.811 -10.473 1.00 52.44 H new ATOM 0 HB3 ALA A 7 -0.503 0.493 -10.777 1.00 52.44 H new ATOM 92 N CYS A 8 0.461 -0.009 -13.447 1.00 25.04 N ATOM 93 CA CYS A 8 1.603 0.186 -14.332 1.00 71.13 C ATOM 94 C CYS A 8 1.236 -0.151 -15.775 1.00 31.13 C ATOM 95 O CYS A 8 1.535 0.608 -16.696 1.00 14.43 O ATOM 96 CB CYS A 8 2.781 -0.679 -13.879 1.00 14.12 C ATOM 97 SG CYS A 8 3.352 -0.328 -12.185 1.00 41.30 S ATOM 0 H CYS A 8 0.568 -0.777 -12.784 1.00 25.04 H new ATOM 0 HA CYS A 8 1.893 1.236 -14.284 1.00 71.13 H new ATOM 0 HB2 CYS A 8 2.494 -1.728 -13.944 1.00 14.12 H new ATOM 0 HB3 CYS A 8 3.612 -0.533 -14.569 1.00 14.12 H new ATOM 0 HG CYS A 8 4.348 -1.110 -11.892 1.00 41.30 H new ATOM 102 N ALA A 9 0.586 -1.295 -15.962 1.00 62.22 N ATOM 103 CA ALA A 9 0.176 -1.732 -17.291 1.00 23.00 C ATOM 104 C ALA A 9 -0.594 -0.634 -18.016 1.00 72.14 C ATOM 105 O ALA A 9 -0.310 -0.323 -19.173 1.00 74.13 O ATOM 106 CB ALA A 9 -0.666 -2.995 -17.195 1.00 33.33 C ATOM 0 H ALA A 9 0.332 -1.936 -15.210 1.00 62.22 H new ATOM 0 HA ALA A 9 1.074 -1.951 -17.868 1.00 23.00 H new ATOM 0 HB1 ALA A 9 -0.965 -3.310 -18.195 1.00 33.33 H new ATOM 0 HB2 ALA A 9 -0.082 -3.786 -16.725 1.00 33.33 H new ATOM 0 HB3 ALA A 9 -1.555 -2.795 -16.597 1.00 33.33 H new ATOM 112 N VAL A 10 -1.571 -0.050 -17.330 1.00 30.15 N ATOM 113 CA VAL A 10 -2.382 1.014 -17.909 1.00 35.24 C ATOM 114 C VAL A 10 -1.568 2.290 -18.089 1.00 60.23 C ATOM 115 O VAL A 10 -1.588 2.905 -19.155 1.00 44.24 O ATOM 116 CB VAL A 10 -3.612 1.322 -17.033 1.00 44.10 C ATOM 117 CG1 VAL A 10 -4.484 2.381 -17.690 1.00 45.12 C ATOM 118 CG2 VAL A 10 -4.408 0.053 -16.768 1.00 1.42 C ATOM 0 H VAL A 10 -1.820 -0.296 -16.372 1.00 30.15 H new ATOM 0 HA VAL A 10 -2.718 0.661 -18.884 1.00 35.24 H new ATOM 0 HB VAL A 10 -3.266 1.713 -16.076 1.00 44.10 H new ATOM 0 HG11 VAL A 10 -5.347 2.585 -17.057 1.00 45.12 H new ATOM 0 HG12 VAL A 10 -3.907 3.296 -17.823 1.00 45.12 H new ATOM 0 HG13 VAL A 10 -4.823 2.022 -18.661 1.00 45.12 H new ATOM 0 HG21 VAL A 10 -5.273 0.289 -16.148 1.00 1.42 H new ATOM 0 HG22 VAL A 10 -4.745 -0.370 -17.715 1.00 1.42 H new ATOM 0 HG23 VAL A 10 -3.778 -0.671 -16.251 1.00 1.42 H new ATOM 128 N ARG A 11 -0.852 2.682 -17.040 1.00 60.35 N ATOM 129 CA ARG A 11 -0.030 3.885 -17.083 1.00 15.41 C ATOM 130 C ARG A 11 1.015 3.792 -18.191 1.00 34.52 C ATOM 131 O ARG A 11 1.530 4.806 -18.661 1.00 12.53 O ATOM 132 CB ARG A 11 0.658 4.106 -15.735 1.00 2.31 C ATOM 133 CG ARG A 11 1.246 5.499 -15.572 1.00 73.31 C ATOM 134 CD ARG A 11 1.514 5.823 -14.111 1.00 31.33 C ATOM 135 NE ARG A 11 2.866 5.448 -13.706 1.00 45.55 N ATOM 136 CZ ARG A 11 3.471 5.933 -12.628 1.00 25.45 C ATOM 137 NH1 ARG A 11 2.847 6.805 -11.849 1.00 10.14 N ATOM 138 NH2 ARG A 11 4.704 5.544 -12.326 1.00 34.55 N ATOM 0 H ARG A 11 -0.825 2.184 -16.150 1.00 60.35 H new ATOM 0 HA ARG A 11 -0.682 4.733 -17.294 1.00 15.41 H new ATOM 0 HB2 ARG A 11 -0.062 3.929 -14.936 1.00 2.31 H new ATOM 0 HB3 ARG A 11 1.453 3.369 -15.617 1.00 2.31 H new ATOM 0 HG2 ARG A 11 2.175 5.572 -16.138 1.00 73.31 H new ATOM 0 HG3 ARG A 11 0.560 6.236 -15.989 1.00 73.31 H new ATOM 0 HD2 ARG A 11 1.368 6.890 -13.944 1.00 31.33 H new ATOM 0 HD3 ARG A 11 0.790 5.301 -13.485 1.00 31.33 H new ATOM 0 HE ARG A 11 3.373 4.777 -14.283 1.00 45.55 H new ATOM 0 HH11 ARG A 11 1.899 7.105 -12.077 1.00 10.14 H new ATOM 0 HH12 ARG A 11 3.315 7.176 -11.022 1.00 10.14 H new ATOM 0 HH21 ARG A 11 5.187 4.872 -12.922 1.00 34.55 H new ATOM 0 HH22 ARG A 11 5.168 5.917 -11.498 1.00 34.55 H new ATOM 152 N CYS A 12 1.324 2.567 -18.603 1.00 74.24 N ATOM 153 CA CYS A 12 2.308 2.339 -19.655 1.00 35.03 C ATOM 154 C CYS A 12 1.656 2.404 -21.033 1.00 73.00 C ATOM 155 O CYS A 12 2.127 3.115 -21.922 1.00 15.22 O ATOM 156 CB CYS A 12 2.985 0.981 -19.462 1.00 61.24 C ATOM 157 SG CYS A 12 4.252 0.961 -18.154 1.00 64.30 S ATOM 0 H CYS A 12 0.907 1.717 -18.224 1.00 74.24 H new ATOM 0 HA CYS A 12 3.060 3.125 -19.592 1.00 35.03 H new ATOM 0 HB2 CYS A 12 2.223 0.238 -19.227 1.00 61.24 H new ATOM 0 HB3 CYS A 12 3.445 0.679 -20.403 1.00 61.24 H new ATOM 0 HG CYS A 12 3.679 0.810 -16.997 1.00 64.30 H new ATOM 162 N LEU A 13 0.570 1.658 -21.204 1.00 22.45 N ATOM 163 CA LEU A 13 -0.148 1.630 -22.473 1.00 64.03 C ATOM 164 C LEU A 13 -0.704 3.009 -22.814 1.00 72.43 C ATOM 165 O LEU A 13 -0.912 3.333 -23.983 1.00 2.30 O ATOM 166 CB LEU A 13 -1.284 0.608 -22.417 1.00 15.12 C ATOM 167 CG LEU A 13 -2.662 1.157 -22.043 1.00 70.41 C ATOM 168 CD1 LEU A 13 -3.411 1.611 -23.286 1.00 43.42 C ATOM 169 CD2 LEU A 13 -3.466 0.109 -21.287 1.00 72.34 C ATOM 0 H LEU A 13 0.167 1.064 -20.479 1.00 22.45 H new ATOM 0 HA LEU A 13 0.555 1.339 -23.254 1.00 64.03 H new ATOM 0 HB2 LEU A 13 -1.360 0.125 -23.391 1.00 15.12 H new ATOM 0 HB3 LEU A 13 -1.015 -0.165 -21.697 1.00 15.12 H new ATOM 0 HG LEU A 13 -2.524 2.020 -21.392 1.00 70.41 H new ATOM 0 HD11 LEU A 13 -4.389 1.998 -23.000 1.00 43.42 H new ATOM 0 HD12 LEU A 13 -2.843 2.394 -23.787 1.00 43.42 H new ATOM 0 HD13 LEU A 13 -3.539 0.766 -23.963 1.00 43.42 H new ATOM 0 HD21 LEU A 13 -4.443 0.517 -21.029 1.00 72.34 H new ATOM 0 HD22 LEU A 13 -3.595 -0.773 -21.914 1.00 72.34 H new ATOM 0 HD23 LEU A 13 -2.936 -0.168 -20.376 1.00 72.34 H new ATOM 181 N ALA A 14 -0.942 3.816 -21.786 1.00 4.12 N ATOM 182 CA ALA A 14 -1.470 5.161 -21.977 1.00 3.22 C ATOM 183 C ALA A 14 -0.362 6.137 -22.359 1.00 61.20 C ATOM 184 O ALA A 14 -0.620 7.175 -22.968 1.00 30.32 O ATOM 185 CB ALA A 14 -2.180 5.633 -20.717 1.00 3.24 C ATOM 0 H ALA A 14 -0.778 3.562 -20.812 1.00 4.12 H new ATOM 0 HA ALA A 14 -2.189 5.129 -22.796 1.00 3.22 H new ATOM 0 HB1 ALA A 14 -2.569 6.639 -20.874 1.00 3.24 H new ATOM 0 HB2 ALA A 14 -3.004 4.957 -20.488 1.00 3.24 H new ATOM 0 HB3 ALA A 14 -1.476 5.642 -19.885 1.00 3.24 H new ATOM 191 N GLN A 15 0.871 5.797 -21.997 1.00 31.50 N ATOM 192 CA GLN A 15 2.017 6.644 -22.302 1.00 4.45 C ATOM 193 C GLN A 15 2.674 6.222 -23.611 1.00 63.15 C ATOM 194 O GLN A 15 3.819 6.581 -23.887 1.00 23.40 O ATOM 195 CB GLN A 15 3.038 6.586 -21.164 1.00 10.35 C ATOM 196 CG GLN A 15 3.110 7.865 -20.345 1.00 41.31 C ATOM 197 CD GLN A 15 4.332 7.917 -19.449 1.00 33.52 C ATOM 198 OE1 GLN A 15 5.424 8.275 -19.889 1.00 63.01 O ATOM 199 NE2 GLN A 15 4.153 7.558 -18.183 1.00 31.51 N ATOM 0 H GLN A 15 1.101 4.941 -21.492 1.00 31.50 H new ATOM 0 HA GLN A 15 1.660 7.668 -22.410 1.00 4.45 H new ATOM 0 HB2 GLN A 15 2.787 5.756 -20.504 1.00 10.35 H new ATOM 0 HB3 GLN A 15 4.023 6.376 -21.581 1.00 10.35 H new ATOM 0 HG2 GLN A 15 3.121 8.722 -21.018 1.00 41.31 H new ATOM 0 HG3 GLN A 15 2.212 7.951 -19.733 1.00 41.31 H new ATOM 0 HE21 GLN A 15 3.230 7.268 -17.861 1.00 31.51 H new ATOM 0 HE22 GLN A 15 4.939 7.572 -17.533 1.00 31.51 H new ATOM 208 N ARG A 16 1.942 5.457 -24.415 1.00 41.52 N ATOM 209 CA ARG A 16 2.454 4.985 -25.696 1.00 25.24 C ATOM 210 C ARG A 16 3.657 4.068 -25.495 1.00 23.42 C ATOM 211 O ARG A 16 4.715 4.276 -26.089 1.00 4.13 O ATOM 212 CB ARG A 16 2.845 6.169 -26.582 1.00 0.25 C ATOM 213 CG ARG A 16 1.776 7.246 -26.665 1.00 14.12 C ATOM 214 CD ARG A 16 2.203 8.386 -27.577 1.00 34.24 C ATOM 215 NE ARG A 16 1.580 9.652 -27.199 1.00 23.34 N ATOM 216 CZ ARG A 16 1.692 10.767 -27.911 1.00 54.13 C ATOM 217 NH1 ARG A 16 2.397 10.773 -29.034 1.00 22.22 N ATOM 218 NH2 ARG A 16 1.096 11.880 -27.502 1.00 31.22 N ATOM 0 H ARG A 16 0.993 5.151 -24.202 1.00 41.52 H new ATOM 0 HA ARG A 16 1.664 4.418 -26.188 1.00 25.24 H new ATOM 0 HB2 ARG A 16 3.765 6.611 -26.199 1.00 0.25 H new ATOM 0 HB3 ARG A 16 3.061 5.805 -27.586 1.00 0.25 H new ATOM 0 HG2 ARG A 16 0.848 6.811 -27.035 1.00 14.12 H new ATOM 0 HG3 ARG A 16 1.571 7.634 -25.667 1.00 14.12 H new ATOM 0 HD2 ARG A 16 3.287 8.491 -27.543 1.00 34.24 H new ATOM 0 HD3 ARG A 16 1.939 8.145 -28.607 1.00 34.24 H new ATOM 0 HE ARG A 16 1.029 9.681 -26.341 1.00 23.34 H new ATOM 0 HH11 ARG A 16 2.855 9.919 -29.353 1.00 22.22 H new ATOM 0 HH12 ARG A 16 2.481 11.631 -29.579 1.00 22.22 H new ATOM 0 HH21 ARG A 16 0.551 11.879 -26.640 1.00 31.22 H new ATOM 0 HH22 ARG A 16 1.183 12.736 -28.050 1.00 31.22 H new ATOM 232 N ARG A 17 3.487 3.053 -24.654 1.00 23.14 N ATOM 233 CA ARG A 17 4.559 2.105 -24.373 1.00 41.21 C ATOM 234 C ARG A 17 4.055 0.669 -24.474 1.00 33.44 C ATOM 235 O ARG A 17 4.714 -0.266 -24.018 1.00 63.04 O ATOM 236 CB ARG A 17 5.140 2.357 -22.980 1.00 74.13 C ATOM 237 CG ARG A 17 5.500 3.811 -22.724 1.00 53.22 C ATOM 238 CD ARG A 17 6.571 4.298 -23.688 1.00 34.11 C ATOM 239 NE ARG A 17 7.766 4.762 -22.989 1.00 11.22 N ATOM 240 CZ ARG A 17 7.828 5.909 -22.322 1.00 42.51 C ATOM 241 NH1 ARG A 17 6.769 6.705 -22.264 1.00 31.31 N ATOM 242 NH2 ARG A 17 8.952 6.263 -21.711 1.00 51.04 N ATOM 0 H ARG A 17 2.617 2.866 -24.155 1.00 23.14 H new ATOM 0 HA ARG A 17 5.342 2.250 -25.117 1.00 41.21 H new ATOM 0 HB2 ARG A 17 4.418 2.033 -22.230 1.00 74.13 H new ATOM 0 HB3 ARG A 17 6.031 1.743 -22.851 1.00 74.13 H new ATOM 0 HG2 ARG A 17 4.609 4.431 -22.825 1.00 53.22 H new ATOM 0 HG3 ARG A 17 5.853 3.925 -21.699 1.00 53.22 H new ATOM 0 HD2 ARG A 17 6.840 3.491 -24.369 1.00 34.11 H new ATOM 0 HD3 ARG A 17 6.170 5.108 -24.297 1.00 34.11 H new ATOM 0 HE ARG A 17 8.599 4.173 -23.014 1.00 11.22 H new ATOM 0 HH11 ARG A 17 5.903 6.437 -22.732 1.00 31.31 H new ATOM 0 HH12 ARG A 17 6.820 7.585 -21.751 1.00 31.31 H new ATOM 0 HH21 ARG A 17 9.769 5.654 -21.753 1.00 51.04 H new ATOM 0 HH22 ARG A 17 8.999 7.144 -21.199 1.00 51.04 H new ATOM 256 N LYS A 18 2.881 0.500 -25.072 1.00 74.24 N ATOM 257 CA LYS A 18 2.287 -0.822 -25.234 1.00 53.11 C ATOM 258 C LYS A 18 2.240 -1.564 -23.902 1.00 64.35 C ATOM 259 O LYS A 18 2.310 -2.792 -23.862 1.00 43.13 O ATOM 260 CB LYS A 18 3.079 -1.638 -26.258 1.00 2.01 C ATOM 261 CG LYS A 18 2.210 -2.295 -27.316 1.00 20.52 C ATOM 262 CD LYS A 18 2.870 -3.541 -27.884 1.00 54.34 C ATOM 263 CE LYS A 18 2.374 -4.800 -27.190 1.00 62.12 C ATOM 264 NZ LYS A 18 3.019 -4.991 -25.862 1.00 23.53 N ATOM 0 H LYS A 18 2.321 1.263 -25.453 1.00 74.24 H new ATOM 0 HA LYS A 18 1.266 -0.693 -25.594 1.00 53.11 H new ATOM 0 HB2 LYS A 18 3.803 -0.986 -26.748 1.00 2.01 H new ATOM 0 HB3 LYS A 18 3.646 -2.409 -25.736 1.00 2.01 H new ATOM 0 HG2 LYS A 18 1.245 -2.558 -26.883 1.00 20.52 H new ATOM 0 HG3 LYS A 18 2.016 -1.586 -28.121 1.00 20.52 H new ATOM 0 HD2 LYS A 18 2.664 -3.608 -28.952 1.00 54.34 H new ATOM 0 HD3 LYS A 18 3.952 -3.464 -27.772 1.00 54.34 H new ATOM 0 HE2 LYS A 18 1.293 -4.743 -27.064 1.00 62.12 H new ATOM 0 HE3 LYS A 18 2.577 -5.666 -27.820 1.00 62.12 H new ATOM 0 HZ1 LYS A 18 2.773 -5.930 -25.489 1.00 23.53 H new ATOM 0 HZ2 LYS A 18 4.051 -4.918 -25.964 1.00 23.53 H new ATOM 0 HZ3 LYS A 18 2.683 -4.259 -25.204 1.00 23.53 H new ATOM 278 N GLY A 19 2.121 -0.811 -22.814 1.00 12.35 N ATOM 279 CA GLY A 19 2.066 -1.415 -21.495 1.00 72.24 C ATOM 280 C GLY A 19 3.442 -1.744 -20.951 1.00 35.34 C ATOM 281 O GLY A 19 4.453 -1.477 -21.598 1.00 23.34 O ATOM 0 H GLY A 19 2.062 0.207 -22.822 1.00 12.35 H new ATOM 0 HA2 GLY A 19 1.560 -0.736 -20.809 1.00 72.24 H new ATOM 0 HA3 GLY A 19 1.469 -2.326 -21.540 1.00 72.24 H new ATOM 285 N GLY A 20 3.480 -2.325 -19.755 1.00 72.21 N ATOM 286 CA GLY A 20 4.747 -2.680 -19.143 1.00 11.32 C ATOM 287 C GLY A 20 4.618 -3.836 -18.171 1.00 12.20 C ATOM 288 O GLY A 20 3.755 -4.700 -18.332 1.00 45.44 O ATOM 0 H GLY A 20 2.656 -2.556 -19.200 1.00 72.21 H new ATOM 0 HA2 GLY A 20 5.462 -2.943 -19.922 1.00 11.32 H new ATOM 0 HA3 GLY A 20 5.150 -1.813 -18.620 1.00 11.32 H new ATOM 292 N LYS A 21 5.478 -3.855 -17.159 1.00 3.53 N ATOM 293 CA LYS A 21 5.458 -4.913 -16.156 1.00 62.23 C ATOM 294 C LYS A 21 6.167 -4.468 -14.881 1.00 21.40 C ATOM 295 O LYS A 21 6.908 -3.485 -14.881 1.00 52.30 O ATOM 296 CB LYS A 21 6.122 -6.178 -16.707 1.00 13.43 C ATOM 297 CG LYS A 21 7.513 -5.940 -17.267 1.00 41.44 C ATOM 298 CD LYS A 21 7.564 -6.204 -18.763 1.00 4.21 C ATOM 299 CE LYS A 21 8.908 -6.781 -19.181 1.00 41.01 C ATOM 300 NZ LYS A 21 9.245 -6.437 -20.590 1.00 72.54 N ATOM 0 H LYS A 21 6.199 -3.149 -17.011 1.00 3.53 H new ATOM 0 HA LYS A 21 4.418 -5.131 -15.914 1.00 62.23 H new ATOM 0 HB2 LYS A 21 6.182 -6.922 -15.913 1.00 13.43 H new ATOM 0 HB3 LYS A 21 5.491 -6.598 -17.490 1.00 13.43 H new ATOM 0 HG2 LYS A 21 7.816 -4.912 -17.067 1.00 41.44 H new ATOM 0 HG3 LYS A 21 8.227 -6.587 -16.758 1.00 41.44 H new ATOM 0 HD2 LYS A 21 6.768 -6.896 -19.039 1.00 4.21 H new ATOM 0 HD3 LYS A 21 7.381 -5.276 -19.304 1.00 4.21 H new ATOM 0 HE2 LYS A 21 9.687 -6.404 -18.519 1.00 41.01 H new ATOM 0 HE3 LYS A 21 8.890 -7.865 -19.066 1.00 41.01 H new ATOM 0 HZ1 LYS A 21 10.168 -6.848 -20.837 1.00 72.54 H new ATOM 0 HZ2 LYS A 21 8.515 -6.819 -21.225 1.00 72.54 H new ATOM 0 HZ3 LYS A 21 9.288 -5.403 -20.694 1.00 72.54 H new ATOM 314 N CYS A 22 5.936 -5.200 -13.796 1.00 5.54 N ATOM 315 CA CYS A 22 6.553 -4.882 -12.514 1.00 4.44 C ATOM 316 C CYS A 22 7.988 -5.399 -12.457 1.00 51.20 C ATOM 317 O CYS A 22 8.313 -6.426 -13.052 1.00 65.32 O ATOM 318 CB CYS A 22 5.737 -5.483 -11.368 1.00 21.31 C ATOM 319 SG CYS A 22 5.573 -4.392 -9.919 1.00 13.32 S ATOM 0 H CYS A 22 5.326 -6.017 -13.779 1.00 5.54 H new ATOM 0 HA CYS A 22 6.572 -3.797 -12.408 1.00 4.44 H new ATOM 0 HB2 CYS A 22 4.742 -5.732 -11.736 1.00 21.31 H new ATOM 0 HB3 CYS A 22 6.204 -6.417 -11.055 1.00 21.31 H new ATOM 0 HG CYS A 22 4.865 -4.987 -9.005 1.00 13.32 H new