USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=6 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 -36:sc= 0.255 USER MOD Set 1.2: A 12 CYS SG : rot 140:sc= 0.0749 USER MOD Single : A 5 HIS : no HD1:sc= -0.645 X(o=-0.65,f=-0.42) 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+ -167:sc= -0.0263 (180deg=-0.251) USER MOD Single : A 21 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0267) USER MOD Single : A 22 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 54 N HIS A 5 1.142 -4.952 -11.356 1.00 55.15 N ATOM 55 CA HIS A 5 1.423 -5.000 -12.787 1.00 23.22 C ATOM 56 C HIS A 5 0.334 -4.284 -13.580 1.00 2.14 C ATOM 57 O HIS A 5 0.589 -3.747 -14.658 1.00 31.14 O ATOM 58 CB HIS A 5 1.542 -6.451 -13.256 1.00 53.50 C ATOM 59 CG HIS A 5 2.923 -7.014 -13.118 1.00 55.10 C ATOM 60 ND1 HIS A 5 3.620 -7.564 -14.173 1.00 11.30 N ATOM 61 CD2 HIS A 5 3.736 -7.109 -12.041 1.00 23.14 C ATOM 62 CE1 HIS A 5 4.802 -7.974 -13.750 1.00 62.20 C ATOM 63 NE2 HIS A 5 4.898 -7.709 -12.460 1.00 21.55 N ATOM 0 HA HIS A 5 2.370 -4.490 -12.963 1.00 23.22 H new ATOM 0 HB2 HIS A 5 0.849 -7.067 -12.684 1.00 53.50 H new ATOM 0 HB3 HIS A 5 1.236 -6.513 -14.300 1.00 53.50 H new ATOM 0 HD2 HIS A 5 3.513 -6.775 -11.038 1.00 23.14 H new ATOM 0 HE1 HIS A 5 5.561 -8.446 -14.356 1.00 62.20 H new ATOM 0 HE2 HIS A 5 5.704 -7.916 -11.871 1.00 21.55 H new ATOM 71 N SER A 6 -0.880 -4.281 -13.038 1.00 42.44 N ATOM 72 CA SER A 6 -2.009 -3.634 -13.698 1.00 23.35 C ATOM 73 C SER A 6 -1.786 -2.129 -13.804 1.00 52.24 C ATOM 74 O SER A 6 -1.810 -1.563 -14.897 1.00 3.11 O ATOM 75 CB SER A 6 -3.303 -3.917 -12.933 1.00 11.05 C ATOM 76 OG SER A 6 -3.735 -5.251 -13.136 1.00 23.32 O ATOM 0 H SER A 6 -1.107 -4.719 -12.145 1.00 42.44 H new ATOM 0 HA SER A 6 -2.093 -4.043 -14.705 1.00 23.35 H new ATOM 0 HB2 SER A 6 -3.146 -3.740 -11.869 1.00 11.05 H new ATOM 0 HB3 SER A 6 -4.080 -3.226 -13.259 1.00 11.05 H new ATOM 0 HG SER A 6 -4.563 -5.407 -12.635 1.00 23.32 H new ATOM 82 N ALA A 7 -1.570 -1.486 -12.661 1.00 73.32 N ATOM 83 CA ALA A 7 -1.341 -0.047 -12.625 1.00 75.21 C ATOM 84 C ALA A 7 -0.239 0.358 -13.598 1.00 31.13 C ATOM 85 O ALA A 7 -0.425 1.249 -14.427 1.00 12.22 O ATOM 86 CB ALA A 7 -0.991 0.396 -11.212 1.00 42.15 C ATOM 0 H ALA A 7 -1.549 -1.939 -11.748 1.00 73.32 H new ATOM 0 HA ALA A 7 -2.261 0.451 -12.932 1.00 75.21 H new ATOM 0 HB1 ALA A 7 -0.822 1.473 -11.200 1.00 42.15 H new ATOM 0 HB2 ALA A 7 -1.813 0.149 -10.539 1.00 42.15 H new ATOM 0 HB3 ALA A 7 -0.087 -0.117 -10.883 1.00 42.15 H new ATOM 92 N CYS A 8 0.910 -0.301 -13.491 1.00 34.33 N ATOM 93 CA CYS A 8 2.043 -0.009 -14.360 1.00 22.42 C ATOM 94 C CYS A 8 1.693 -0.282 -15.820 1.00 5.11 C ATOM 95 O CYS A 8 1.983 0.528 -16.700 1.00 11.32 O ATOM 96 CB CYS A 8 3.256 -0.847 -13.950 1.00 1.05 C ATOM 97 SG CYS A 8 4.852 -0.162 -14.498 1.00 5.11 S ATOM 0 H CYS A 8 1.081 -1.041 -12.810 1.00 34.33 H new ATOM 0 HA CYS A 8 2.287 1.048 -14.254 1.00 22.42 H new ATOM 0 HB2 CYS A 8 3.268 -0.943 -12.864 1.00 1.05 H new ATOM 0 HB3 CYS A 8 3.145 -1.852 -14.358 1.00 1.05 H new ATOM 0 HG CYS A 8 4.711 0.384 -15.669 1.00 5.11 H new ATOM 102 N ALA A 9 1.069 -1.428 -16.069 1.00 30.30 N ATOM 103 CA ALA A 9 0.678 -1.807 -17.421 1.00 54.11 C ATOM 104 C ALA A 9 -0.111 -0.690 -18.097 1.00 65.34 C ATOM 105 O ALA A 9 0.174 -0.317 -19.236 1.00 20.43 O ATOM 106 CB ALA A 9 -0.139 -3.090 -17.394 1.00 70.52 C ATOM 0 H ALA A 9 0.823 -2.110 -15.352 1.00 30.30 H new ATOM 0 HA ALA A 9 1.585 -1.979 -18.001 1.00 54.11 H new ATOM 0 HB1 ALA A 9 -0.424 -3.361 -18.410 1.00 70.52 H new ATOM 0 HB2 ALA A 9 0.457 -3.892 -16.958 1.00 70.52 H new ATOM 0 HB3 ALA A 9 -1.036 -2.938 -16.794 1.00 70.52 H new ATOM 112 N VAL A 10 -1.103 -0.160 -17.390 1.00 32.41 N ATOM 113 CA VAL A 10 -1.933 0.914 -17.922 1.00 44.20 C ATOM 114 C VAL A 10 -1.143 2.214 -18.034 1.00 32.34 C ATOM 115 O VAL A 10 -1.169 2.880 -19.068 1.00 44.52 O ATOM 116 CB VAL A 10 -3.173 1.154 -17.042 1.00 14.14 C ATOM 117 CG1 VAL A 10 -4.018 2.286 -17.606 1.00 10.30 C ATOM 118 CG2 VAL A 10 -3.992 -0.122 -16.917 1.00 12.23 C ATOM 0 H VAL A 10 -1.352 -0.457 -16.446 1.00 32.41 H new ATOM 0 HA VAL A 10 -2.257 0.602 -18.915 1.00 44.20 H new ATOM 0 HB VAL A 10 -2.839 1.444 -16.046 1.00 14.14 H new ATOM 0 HG11 VAL A 10 -4.890 2.441 -16.970 1.00 10.30 H new ATOM 0 HG12 VAL A 10 -3.426 3.201 -17.639 1.00 10.30 H new ATOM 0 HG13 VAL A 10 -4.345 2.029 -18.614 1.00 10.30 H new ATOM 0 HG21 VAL A 10 -4.865 0.066 -16.292 1.00 12.23 H new ATOM 0 HG22 VAL A 10 -4.317 -0.444 -17.906 1.00 12.23 H new ATOM 0 HG23 VAL A 10 -3.382 -0.903 -16.463 1.00 12.23 H new ATOM 128 N ARG A 11 -0.442 2.568 -16.961 1.00 71.35 N ATOM 129 CA ARG A 11 0.355 3.788 -16.938 1.00 52.35 C ATOM 130 C ARG A 11 1.409 3.770 -18.041 1.00 42.03 C ATOM 131 O ARG A 11 1.907 4.817 -18.457 1.00 32.02 O ATOM 132 CB ARG A 11 1.029 3.957 -15.576 1.00 24.31 C ATOM 133 CG ARG A 11 1.511 5.373 -15.306 1.00 30.24 C ATOM 134 CD ARG A 11 1.659 5.636 -13.815 1.00 61.11 C ATOM 135 NE ARG A 11 0.571 6.459 -13.294 1.00 21.01 N ATOM 136 CZ ARG A 11 0.523 7.780 -13.422 1.00 11.32 C ATOM 137 NH1 ARG A 11 1.496 8.425 -14.051 1.00 20.42 N ATOM 138 NH2 ARG A 11 -0.501 8.460 -12.920 1.00 63.34 N ATOM 0 H ARG A 11 -0.410 2.027 -16.097 1.00 71.35 H new ATOM 0 HA ARG A 11 -0.313 4.632 -17.112 1.00 52.35 H new ATOM 0 HB2 ARG A 11 0.327 3.666 -14.794 1.00 24.31 H new ATOM 0 HB3 ARG A 11 1.877 3.275 -15.513 1.00 24.31 H new ATOM 0 HG2 ARG A 11 2.468 5.533 -15.802 1.00 30.24 H new ATOM 0 HG3 ARG A 11 0.807 6.086 -15.734 1.00 30.24 H new ATOM 0 HD2 ARG A 11 1.684 4.687 -13.280 1.00 61.11 H new ATOM 0 HD3 ARG A 11 2.611 6.132 -13.627 1.00 61.11 H new ATOM 0 HE ARG A 11 -0.194 5.994 -12.805 1.00 21.01 H new ATOM 0 HH11 ARG A 11 2.284 7.906 -14.438 1.00 20.42 H new ATOM 0 HH12 ARG A 11 1.456 9.440 -14.148 1.00 20.42 H new ATOM 0 HH21 ARG A 11 -1.252 7.968 -12.436 1.00 63.34 H new ATOM 0 HH22 ARG A 11 -0.537 9.475 -13.019 1.00 63.34 H new ATOM 152 N CYS A 12 1.746 2.573 -18.511 1.00 10.51 N ATOM 153 CA CYS A 12 2.742 2.417 -19.564 1.00 54.44 C ATOM 154 C CYS A 12 2.098 2.537 -20.943 1.00 22.11 C ATOM 155 O CYS A 12 2.561 3.299 -21.792 1.00 40.54 O ATOM 156 CB CYS A 12 3.445 1.065 -19.433 1.00 44.24 C ATOM 157 SG CYS A 12 4.705 1.007 -18.119 1.00 3.01 S ATOM 0 H CYS A 12 1.343 1.697 -18.179 1.00 10.51 H new ATOM 0 HA CYS A 12 3.478 3.214 -19.455 1.00 54.44 H new ATOM 0 HB2 CYS A 12 2.697 0.296 -19.239 1.00 44.24 H new ATOM 0 HB3 CYS A 12 3.916 0.819 -20.385 1.00 44.24 H new ATOM 0 HG CYS A 12 4.638 -0.136 -17.504 1.00 3.01 H new ATOM 162 N LEU A 13 1.029 1.779 -21.158 1.00 73.10 N ATOM 163 CA LEU A 13 0.320 1.799 -22.433 1.00 44.32 C ATOM 164 C LEU A 13 -0.262 3.182 -22.711 1.00 20.55 C ATOM 165 O LEU A 13 -0.468 3.559 -23.863 1.00 51.15 O ATOM 166 CB LEU A 13 -0.796 0.753 -22.436 1.00 3.21 C ATOM 167 CG LEU A 13 -2.187 1.255 -22.046 1.00 63.24 C ATOM 168 CD1 LEU A 13 -2.936 1.755 -23.272 1.00 11.05 C ATOM 169 CD2 LEU A 13 -2.974 0.155 -21.349 1.00 53.04 C ATOM 0 H LEU A 13 0.634 1.143 -20.466 1.00 73.10 H new ATOM 0 HA LEU A 13 1.034 1.561 -23.221 1.00 44.32 H new ATOM 0 HB2 LEU A 13 -0.855 0.317 -23.433 1.00 3.21 H new ATOM 0 HB3 LEU A 13 -0.517 -0.049 -21.753 1.00 3.21 H new ATOM 0 HG LEU A 13 -2.072 2.087 -21.352 1.00 63.24 H new ATOM 0 HD11 LEU A 13 -3.924 2.108 -22.976 1.00 11.05 H new ATOM 0 HD12 LEU A 13 -2.380 2.573 -23.729 1.00 11.05 H new ATOM 0 HD13 LEU A 13 -3.042 0.942 -23.990 1.00 11.05 H new ATOM 0 HD21 LEU A 13 -3.961 0.529 -21.078 1.00 53.04 H new ATOM 0 HD22 LEU A 13 -3.081 -0.697 -22.020 1.00 53.04 H new ATOM 0 HD23 LEU A 13 -2.445 -0.156 -20.448 1.00 53.04 H new ATOM 181 N ALA A 14 -0.523 3.933 -21.646 1.00 20.54 N ATOM 182 CA ALA A 14 -1.077 5.274 -21.774 1.00 53.55 C ATOM 183 C ALA A 14 0.013 6.290 -22.099 1.00 60.14 C ATOM 184 O ALA A 14 -0.262 7.351 -22.659 1.00 60.21 O ATOM 185 CB ALA A 14 -1.806 5.669 -20.498 1.00 43.44 C ATOM 0 H ALA A 14 -0.359 3.635 -20.684 1.00 20.54 H new ATOM 0 HA ALA A 14 -1.789 5.268 -22.599 1.00 53.55 H new ATOM 0 HB1 ALA A 14 -2.215 6.673 -20.608 1.00 43.44 H new ATOM 0 HB2 ALA A 14 -2.617 4.966 -20.310 1.00 43.44 H new ATOM 0 HB3 ALA A 14 -1.109 5.651 -19.660 1.00 43.44 H new ATOM 191 N GLN A 15 1.250 5.957 -21.744 1.00 12.41 N ATOM 192 CA GLN A 15 2.381 6.842 -21.997 1.00 52.20 C ATOM 193 C GLN A 15 3.056 6.498 -23.320 1.00 71.35 C ATOM 194 O GLN A 15 4.195 6.893 -23.568 1.00 63.45 O ATOM 195 CB GLN A 15 3.394 6.749 -20.855 1.00 11.23 C ATOM 196 CG GLN A 15 3.433 7.988 -19.974 1.00 62.40 C ATOM 197 CD GLN A 15 4.649 8.022 -19.069 1.00 32.31 C ATOM 198 OE1 GLN A 15 5.474 8.932 -19.153 1.00 23.52 O ATOM 199 NE2 GLN A 15 4.765 7.028 -18.196 1.00 64.20 N ATOM 0 H GLN A 15 1.494 5.082 -21.281 1.00 12.41 H new ATOM 0 HA GLN A 15 2.004 7.863 -22.057 1.00 52.20 H new ATOM 0 HB2 GLN A 15 3.156 5.882 -20.239 1.00 11.23 H new ATOM 0 HB3 GLN A 15 4.386 6.579 -21.273 1.00 11.23 H new ATOM 0 HG2 GLN A 15 3.429 8.877 -20.604 1.00 62.40 H new ATOM 0 HG3 GLN A 15 2.530 8.025 -19.365 1.00 62.40 H new ATOM 0 HE21 GLN A 15 4.057 6.295 -18.161 1.00 64.20 H new ATOM 0 HE22 GLN A 15 5.562 6.998 -17.560 1.00 64.20 H new ATOM 208 N ARG A 16 2.346 5.759 -24.167 1.00 13.03 N ATOM 209 CA ARG A 16 2.877 5.360 -25.464 1.00 41.04 C ATOM 210 C ARG A 16 4.097 4.458 -25.298 1.00 51.44 C ATOM 211 O ARG A 16 5.155 4.717 -25.872 1.00 71.13 O ATOM 212 CB ARG A 16 3.250 6.594 -26.288 1.00 1.11 C ATOM 213 CG ARG A 16 2.181 7.675 -26.284 1.00 24.13 C ATOM 214 CD ARG A 16 0.860 7.154 -26.827 1.00 62.02 C ATOM 215 NE ARG A 16 0.315 8.024 -27.866 1.00 34.32 N ATOM 216 CZ ARG A 16 -0.343 9.149 -27.611 1.00 13.30 C ATOM 217 NH1 ARG A 16 -0.536 9.540 -26.359 1.00 22.54 N ATOM 218 NH2 ARG A 16 -0.810 9.887 -28.610 1.00 42.32 N ATOM 0 H ARG A 16 1.401 5.425 -23.977 1.00 13.03 H new ATOM 0 HA ARG A 16 2.102 4.801 -25.989 1.00 41.04 H new ATOM 0 HB2 ARG A 16 4.179 7.012 -25.900 1.00 1.11 H new ATOM 0 HB3 ARG A 16 3.443 6.289 -27.317 1.00 1.11 H new ATOM 0 HG2 ARG A 16 2.038 8.043 -25.268 1.00 24.13 H new ATOM 0 HG3 ARG A 16 2.515 8.521 -26.885 1.00 24.13 H new ATOM 0 HD2 ARG A 16 1.004 6.152 -27.232 1.00 62.02 H new ATOM 0 HD3 ARG A 16 0.141 7.068 -26.012 1.00 62.02 H new ATOM 0 HE ARG A 16 0.447 7.753 -28.840 1.00 34.32 H new ATOM 0 HH11 ARG A 16 -0.179 8.976 -25.588 1.00 22.54 H new ATOM 0 HH12 ARG A 16 -1.042 10.405 -26.167 1.00 22.54 H new ATOM 0 HH21 ARG A 16 -0.664 9.590 -29.575 1.00 42.32 H new ATOM 0 HH22 ARG A 16 -1.315 10.751 -28.413 1.00 42.32 H new ATOM 232 N ARG A 17 3.941 3.400 -24.509 1.00 41.25 N ATOM 233 CA ARG A 17 5.030 2.462 -24.267 1.00 32.55 C ATOM 234 C ARG A 17 4.556 1.022 -24.442 1.00 33.21 C ATOM 235 O ARG A 17 5.231 0.079 -24.028 1.00 12.24 O ATOM 236 CB ARG A 17 5.594 2.656 -22.858 1.00 64.21 C ATOM 237 CG ARG A 17 5.860 4.110 -22.504 1.00 31.25 C ATOM 238 CD ARG A 17 6.965 4.700 -23.365 1.00 3.32 C ATOM 239 NE ARG A 17 8.153 5.028 -22.581 1.00 45.05 N ATOM 240 CZ ARG A 17 9.321 5.359 -23.121 1.00 64.52 C ATOM 241 NH1 ARG A 17 9.457 5.405 -24.439 1.00 52.33 N ATOM 242 NH2 ARG A 17 10.357 5.644 -22.342 1.00 31.41 N ATOM 0 H ARG A 17 3.072 3.171 -24.027 1.00 41.25 H new ATOM 0 HA ARG A 17 5.815 2.659 -24.997 1.00 32.55 H new ATOM 0 HB2 ARG A 17 4.894 2.237 -22.135 1.00 64.21 H new ATOM 0 HB3 ARG A 17 6.523 2.093 -22.767 1.00 64.21 H new ATOM 0 HG2 ARG A 17 4.947 4.690 -22.635 1.00 31.25 H new ATOM 0 HG3 ARG A 17 6.138 4.185 -21.453 1.00 31.25 H new ATOM 0 HD2 ARG A 17 7.232 3.991 -24.148 1.00 3.32 H new ATOM 0 HD3 ARG A 17 6.598 5.599 -23.860 1.00 3.32 H new ATOM 0 HE ARG A 17 8.082 5.002 -21.564 1.00 45.05 H new ATOM 0 HH11 ARG A 17 8.664 5.186 -25.042 1.00 52.33 H new ATOM 0 HH12 ARG A 17 10.355 5.659 -24.850 1.00 52.33 H new ATOM 0 HH21 ARG A 17 10.257 5.609 -21.328 1.00 31.41 H new ATOM 0 HH22 ARG A 17 11.253 5.898 -22.758 1.00 31.41 H new ATOM 256 N LYS A 18 3.390 0.859 -25.058 1.00 52.32 N ATOM 257 CA LYS A 18 2.824 -0.464 -25.290 1.00 22.52 C ATOM 258 C LYS A 18 2.783 -1.273 -23.997 1.00 4.52 C ATOM 259 O LYS A 18 2.878 -2.499 -24.017 1.00 3.14 O ATOM 260 CB LYS A 18 3.641 -1.213 -26.346 1.00 13.12 C ATOM 261 CG LYS A 18 2.788 -1.950 -27.364 1.00 42.44 C ATOM 262 CD LYS A 18 3.617 -2.921 -28.187 1.00 65.04 C ATOM 263 CE LYS A 18 4.693 -2.199 -28.985 1.00 73.21 C ATOM 264 NZ LYS A 18 4.110 -1.203 -29.926 1.00 42.31 N ATOM 0 H LYS A 18 2.818 1.628 -25.406 1.00 52.32 H new ATOM 0 HA LYS A 18 1.804 -0.337 -25.651 1.00 22.52 H new ATOM 0 HB2 LYS A 18 4.283 -0.503 -26.868 1.00 13.12 H new ATOM 0 HB3 LYS A 18 4.296 -1.928 -25.847 1.00 13.12 H new ATOM 0 HG2 LYS A 18 1.994 -2.492 -26.850 1.00 42.44 H new ATOM 0 HG3 LYS A 18 2.306 -1.230 -28.026 1.00 42.44 H new ATOM 0 HD2 LYS A 18 4.082 -3.654 -27.527 1.00 65.04 H new ATOM 0 HD3 LYS A 18 2.966 -3.471 -28.867 1.00 65.04 H new ATOM 0 HE2 LYS A 18 5.377 -1.696 -28.301 1.00 73.21 H new ATOM 0 HE3 LYS A 18 5.280 -2.927 -29.545 1.00 73.21 H new ATOM 0 HZ1 LYS A 18 4.839 -0.894 -30.600 1.00 42.31 H new ATOM 0 HZ2 LYS A 18 3.321 -1.637 -30.446 1.00 42.31 H new ATOM 0 HZ3 LYS A 18 3.762 -0.382 -29.391 1.00 42.31 H new ATOM 278 N GLY A 19 2.640 -0.576 -22.873 1.00 71.21 N ATOM 279 CA GLY A 19 2.588 -1.246 -21.587 1.00 34.12 C ATOM 280 C GLY A 19 3.966 -1.575 -21.048 1.00 14.01 C ATOM 281 O GLY A 19 4.975 -1.304 -21.697 1.00 73.55 O ATOM 0 H GLY A 19 2.559 0.440 -22.831 1.00 71.21 H new ATOM 0 HA2 GLY A 19 2.063 -0.612 -20.872 1.00 34.12 H new ATOM 0 HA3 GLY A 19 2.010 -2.165 -21.683 1.00 34.12 H new ATOM 285 N GLY A 20 4.009 -2.160 -19.854 1.00 52.44 N ATOM 286 CA GLY A 20 5.279 -2.514 -19.248 1.00 35.24 C ATOM 287 C GLY A 20 5.132 -3.574 -18.174 1.00 21.21 C ATOM 288 O GLY A 20 4.232 -4.412 -18.236 1.00 14.41 O ATOM 0 H GLY A 20 3.188 -2.395 -19.297 1.00 52.44 H new ATOM 0 HA2 GLY A 20 5.959 -2.875 -20.020 1.00 35.24 H new ATOM 0 HA3 GLY A 20 5.733 -1.623 -18.815 1.00 35.24 H new ATOM 292 N LYS A 21 6.020 -3.540 -17.186 1.00 64.44 N ATOM 293 CA LYS A 21 5.987 -4.505 -16.094 1.00 25.33 C ATOM 294 C LYS A 21 6.704 -3.958 -14.863 1.00 60.42 C ATOM 295 O LYS A 21 7.384 -2.934 -14.932 1.00 54.21 O ATOM 296 CB LYS A 21 6.633 -5.823 -16.530 1.00 2.54 C ATOM 297 CG LYS A 21 7.997 -5.647 -17.174 1.00 61.25 C ATOM 298 CD LYS A 21 8.002 -6.141 -18.612 1.00 10.24 C ATOM 299 CE LYS A 21 8.325 -7.625 -18.690 1.00 74.10 C ATOM 300 NZ LYS A 21 7.097 -8.465 -18.608 1.00 4.53 N ATOM 0 H LYS A 21 6.772 -2.854 -17.119 1.00 64.44 H new ATOM 0 HA LYS A 21 4.944 -4.687 -15.835 1.00 25.33 H new ATOM 0 HB2 LYS A 21 6.732 -6.474 -15.662 1.00 2.54 H new ATOM 0 HB3 LYS A 21 5.971 -6.328 -17.233 1.00 2.54 H new ATOM 0 HG2 LYS A 21 8.279 -4.595 -17.149 1.00 61.25 H new ATOM 0 HG3 LYS A 21 8.745 -6.192 -16.598 1.00 61.25 H new ATOM 0 HD2 LYS A 21 7.028 -5.955 -19.065 1.00 10.24 H new ATOM 0 HD3 LYS A 21 8.735 -5.577 -19.189 1.00 10.24 H new ATOM 0 HE2 LYS A 21 8.847 -7.835 -19.624 1.00 74.10 H new ATOM 0 HE3 LYS A 21 9.003 -7.892 -17.879 1.00 74.10 H new ATOM 0 HZ1 LYS A 21 7.352 -9.466 -18.733 1.00 4.53 H new ATOM 0 HZ2 LYS A 21 6.649 -8.335 -17.679 1.00 4.53 H new ATOM 0 HZ3 LYS A 21 6.432 -8.182 -19.356 1.00 4.53 H new ATOM 314 N CYS A 22 6.549 -4.649 -13.738 1.00 50.44 N ATOM 315 CA CYS A 22 7.182 -4.233 -12.492 1.00 73.24 C ATOM 316 C CYS A 22 8.503 -4.967 -12.282 1.00 71.31 C ATOM 317 O CYS A 22 8.679 -6.096 -12.741 1.00 32.35 O ATOM 318 CB CYS A 22 6.247 -4.494 -11.310 1.00 32.14 C ATOM 319 SG CYS A 22 5.389 -3.008 -10.698 1.00 2.11 S ATOM 0 H CYS A 22 5.991 -5.499 -13.664 1.00 50.44 H new ATOM 0 HA CYS A 22 7.387 -3.164 -12.556 1.00 73.24 H new ATOM 0 HB2 CYS A 22 5.503 -5.234 -11.605 1.00 32.14 H new ATOM 0 HB3 CYS A 22 6.823 -4.930 -10.494 1.00 32.14 H new ATOM 0 HG CYS A 22 4.620 -3.331 -9.700 1.00 2.11 H new