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= 0.00202 USER MOD Set 1.2: A 12 CYS SG : rot 85:sc= 0.0955 USER MOD Single : A 5 HIS : no HD1:sc= -0.649 X(o=-0.65,f=-0.7) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0579 X(o=-0.058,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 0.418 -4.329 -11.100 1.00 4.20 N ATOM 55 CA HIS A 5 0.757 -4.464 -12.512 1.00 42.23 C ATOM 56 C HIS A 5 -0.310 -3.818 -13.391 1.00 61.21 C ATOM 57 O HIS A 5 -0.030 -3.391 -14.511 1.00 12.40 O ATOM 58 CB HIS A 5 0.915 -5.939 -12.882 1.00 12.01 C ATOM 59 CG HIS A 5 1.115 -6.171 -14.348 1.00 23.01 C ATOM 60 ND1 HIS A 5 2.359 -6.324 -14.922 1.00 64.53 N ATOM 61 CD2 HIS A 5 0.220 -6.277 -15.358 1.00 25.31 C ATOM 62 CE1 HIS A 5 2.221 -6.513 -16.222 1.00 63.35 C ATOM 63 NE2 HIS A 5 0.933 -6.490 -16.512 1.00 51.44 N ATOM 0 HA HIS A 5 1.703 -3.951 -12.684 1.00 42.23 H new ATOM 0 HB2 HIS A 5 1.764 -6.353 -12.338 1.00 12.01 H new ATOM 0 HB3 HIS A 5 0.030 -6.484 -12.554 1.00 12.01 H new ATOM 0 HD2 HIS A 5 -0.854 -6.207 -15.272 1.00 25.31 H new ATOM 0 HE1 HIS A 5 3.025 -6.661 -16.928 1.00 63.35 H new ATOM 0 HE2 HIS A 5 0.533 -6.611 -17.442 1.00 51.44 H new ATOM 71 N SER A 6 -1.533 -3.752 -12.876 1.00 14.22 N ATOM 72 CA SER A 6 -2.643 -3.163 -13.616 1.00 14.35 C ATOM 73 C SER A 6 -2.428 -1.666 -13.818 1.00 1.14 C ATOM 74 O SER A 6 -2.400 -1.179 -14.947 1.00 52.33 O ATOM 75 CB SER A 6 -3.961 -3.405 -12.877 1.00 54.43 C ATOM 76 OG SER A 6 -4.204 -4.790 -12.708 1.00 31.40 O ATOM 0 H SER A 6 -1.781 -4.099 -11.949 1.00 14.22 H new ATOM 0 HA SER A 6 -2.690 -3.641 -14.595 1.00 14.35 H new ATOM 0 HB2 SER A 6 -3.930 -2.917 -11.903 1.00 54.43 H new ATOM 0 HB3 SER A 6 -4.782 -2.954 -13.434 1.00 54.43 H new ATOM 0 HG SER A 6 -5.051 -4.918 -12.232 1.00 31.40 H new ATOM 82 N ALA A 7 -2.276 -0.942 -12.714 1.00 1.05 N ATOM 83 CA ALA A 7 -2.061 0.499 -12.768 1.00 61.42 C ATOM 84 C ALA A 7 -0.912 0.847 -13.709 1.00 31.05 C ATOM 85 O ALA A 7 -1.015 1.771 -14.515 1.00 52.45 O ATOM 86 CB ALA A 7 -1.789 1.045 -11.374 1.00 62.14 C ATOM 0 H ALA A 7 -2.298 -1.330 -11.771 1.00 1.05 H new ATOM 0 HA ALA A 7 -2.968 0.963 -13.157 1.00 61.42 H new ATOM 0 HB1 ALA A 7 -1.630 2.122 -11.430 1.00 62.14 H new ATOM 0 HB2 ALA A 7 -2.642 0.837 -10.729 1.00 62.14 H new ATOM 0 HB3 ALA A 7 -0.899 0.568 -10.964 1.00 62.14 H new ATOM 92 N CYS A 8 0.183 0.102 -13.599 1.00 74.10 N ATOM 93 CA CYS A 8 1.352 0.332 -14.438 1.00 41.25 C ATOM 94 C CYS A 8 1.057 -0.026 -15.892 1.00 63.22 C ATOM 95 O CYS A 8 1.381 0.731 -16.807 1.00 22.32 O ATOM 96 CB CYS A 8 2.540 -0.487 -13.930 1.00 71.44 C ATOM 97 SG CYS A 8 4.164 0.175 -14.421 1.00 25.01 S ATOM 0 H CYS A 8 0.285 -0.667 -12.936 1.00 74.10 H new ATOM 0 HA CYS A 8 1.602 1.392 -14.387 1.00 41.25 H new ATOM 0 HB2 CYS A 8 2.494 -0.537 -12.842 1.00 71.44 H new ATOM 0 HB3 CYS A 8 2.449 -1.508 -14.301 1.00 71.44 H new ATOM 0 HG CYS A 8 5.105 -0.584 -13.943 1.00 25.01 H new ATOM 102 N ALA A 9 0.441 -1.186 -16.097 1.00 14.44 N ATOM 103 CA ALA A 9 0.100 -1.644 -17.438 1.00 11.43 C ATOM 104 C ALA A 9 -0.660 -0.569 -18.208 1.00 61.23 C ATOM 105 O ALA A 9 -0.331 -0.263 -19.354 1.00 61.25 O ATOM 106 CB ALA A 9 -0.720 -2.924 -17.366 1.00 43.50 C ATOM 0 H ALA A 9 0.168 -1.826 -15.351 1.00 14.44 H new ATOM 0 HA ALA A 9 1.028 -1.850 -17.972 1.00 11.43 H new ATOM 0 HB1 ALA A 9 -0.968 -3.255 -18.375 1.00 43.50 H new ATOM 0 HB2 ALA A 9 -0.142 -3.699 -16.862 1.00 43.50 H new ATOM 0 HB3 ALA A 9 -1.639 -2.737 -16.810 1.00 43.50 H new ATOM 112 N VAL A 10 -1.679 0.000 -17.572 1.00 5.31 N ATOM 113 CA VAL A 10 -2.485 1.041 -18.198 1.00 12.33 C ATOM 114 C VAL A 10 -1.690 2.333 -18.355 1.00 32.42 C ATOM 115 O VAL A 10 -1.675 2.937 -19.427 1.00 3.40 O ATOM 116 CB VAL A 10 -3.759 1.331 -17.381 1.00 44.43 C ATOM 117 CG1 VAL A 10 -4.575 2.433 -18.039 1.00 13.30 C ATOM 118 CG2 VAL A 10 -4.587 0.066 -17.220 1.00 54.10 C ATOM 0 H VAL A 10 -1.966 -0.242 -16.624 1.00 5.31 H new ATOM 0 HA VAL A 10 -2.770 0.672 -19.183 1.00 12.33 H new ATOM 0 HB VAL A 10 -3.465 1.673 -16.389 1.00 44.43 H new ATOM 0 HG11 VAL A 10 -5.471 2.624 -17.448 1.00 13.30 H new ATOM 0 HG12 VAL A 10 -3.978 3.343 -18.097 1.00 13.30 H new ATOM 0 HG13 VAL A 10 -4.862 2.123 -19.044 1.00 13.30 H new ATOM 0 HG21 VAL A 10 -5.483 0.289 -16.641 1.00 54.10 H new ATOM 0 HG22 VAL A 10 -4.874 -0.308 -18.203 1.00 54.10 H new ATOM 0 HG23 VAL A 10 -3.998 -0.691 -16.701 1.00 54.10 H new ATOM 128 N ARG A 11 -1.030 2.749 -17.279 1.00 54.41 N ATOM 129 CA ARG A 11 -0.233 3.970 -17.297 1.00 71.21 C ATOM 130 C ARG A 11 0.862 3.888 -18.356 1.00 43.12 C ATOM 131 O ARG A 11 1.376 4.909 -18.813 1.00 44.52 O ATOM 132 CB ARG A 11 0.390 4.218 -15.922 1.00 33.20 C ATOM 133 CG ARG A 11 1.350 5.395 -15.892 1.00 3.42 C ATOM 134 CD ARG A 11 1.838 5.681 -14.480 1.00 33.31 C ATOM 135 NE ARG A 11 3.107 5.018 -14.195 1.00 22.54 N ATOM 136 CZ ARG A 11 3.744 5.118 -13.033 1.00 71.31 C ATOM 137 NH1 ARG A 11 3.232 5.850 -12.054 1.00 33.14 N ATOM 138 NH2 ARG A 11 4.895 4.484 -12.849 1.00 42.25 N ATOM 0 H ARG A 11 -1.031 2.259 -16.384 1.00 54.41 H new ATOM 0 HA ARG A 11 -0.893 4.802 -17.544 1.00 71.21 H new ATOM 0 HB2 ARG A 11 -0.406 4.391 -15.198 1.00 33.20 H new ATOM 0 HB3 ARG A 11 0.920 3.320 -15.605 1.00 33.20 H new ATOM 0 HG2 ARG A 11 2.203 5.186 -16.538 1.00 3.42 H new ATOM 0 HG3 ARG A 11 0.855 6.280 -16.293 1.00 3.42 H new ATOM 0 HD2 ARG A 11 1.953 6.757 -14.347 1.00 33.31 H new ATOM 0 HD3 ARG A 11 1.087 5.350 -13.763 1.00 33.31 H new ATOM 0 HE ARG A 11 3.528 4.447 -14.928 1.00 22.54 H new ATOM 0 HH11 ARG A 11 2.347 6.338 -12.191 1.00 33.14 H new ATOM 0 HH12 ARG A 11 3.723 5.925 -11.163 1.00 33.14 H new ATOM 0 HH21 ARG A 11 5.292 3.919 -13.600 1.00 42.25 H new ATOM 0 HH22 ARG A 11 5.383 4.562 -11.957 1.00 42.25 H new ATOM 152 N CYS A 12 1.215 2.666 -18.742 1.00 2.51 N ATOM 153 CA CYS A 12 2.250 2.450 -19.746 1.00 12.00 C ATOM 154 C CYS A 12 1.659 2.488 -21.153 1.00 2.35 C ATOM 155 O CYS A 12 2.154 3.202 -22.026 1.00 71.45 O ATOM 156 CB CYS A 12 2.946 1.108 -19.510 1.00 3.52 C ATOM 157 SG CYS A 12 4.154 1.128 -18.146 1.00 63.23 S ATOM 0 H CYS A 12 0.799 1.810 -18.374 1.00 2.51 H new ATOM 0 HA CYS A 12 2.982 3.253 -19.656 1.00 12.00 H new ATOM 0 HB2 CYS A 12 2.191 0.351 -19.301 1.00 3.52 H new ATOM 0 HB3 CYS A 12 3.454 0.808 -20.427 1.00 3.52 H new ATOM 0 HG CYS A 12 3.541 0.913 -17.020 1.00 63.23 H new ATOM 162 N LEU A 13 0.599 1.717 -21.364 1.00 33.32 N ATOM 163 CA LEU A 13 -0.061 1.662 -22.664 1.00 23.10 C ATOM 164 C LEU A 13 -0.630 3.025 -23.044 1.00 11.13 C ATOM 165 O LEU A 13 -0.792 3.334 -24.224 1.00 1.32 O ATOM 166 CB LEU A 13 -1.177 0.617 -22.648 1.00 34.42 C ATOM 167 CG LEU A 13 -2.582 1.139 -22.342 1.00 5.12 C ATOM 168 CD1 LEU A 13 -3.283 1.566 -23.622 1.00 1.12 C ATOM 169 CD2 LEU A 13 -3.397 0.081 -21.612 1.00 42.50 C ATOM 0 H LEU A 13 0.177 1.121 -20.652 1.00 33.32 H new ATOM 0 HA LEU A 13 0.682 1.379 -23.409 1.00 23.10 H new ATOM 0 HB2 LEU A 13 -1.198 0.123 -23.619 1.00 34.42 H new ATOM 0 HB3 LEU A 13 -0.925 -0.143 -21.909 1.00 34.42 H new ATOM 0 HG LEU A 13 -2.492 2.010 -21.694 1.00 5.12 H new ATOM 0 HD11 LEU A 13 -4.281 1.934 -23.385 1.00 1.12 H new ATOM 0 HD12 LEU A 13 -2.709 2.357 -24.104 1.00 1.12 H new ATOM 0 HD13 LEU A 13 -3.362 0.713 -24.296 1.00 1.12 H new ATOM 0 HD21 LEU A 13 -4.394 0.470 -21.402 1.00 42.50 H new ATOM 0 HD22 LEU A 13 -3.479 -0.810 -22.235 1.00 42.50 H new ATOM 0 HD23 LEU A 13 -2.903 -0.176 -20.675 1.00 42.50 H new ATOM 181 N ALA A 14 -0.930 3.837 -22.035 1.00 72.02 N ATOM 182 CA ALA A 14 -1.477 5.169 -22.263 1.00 72.44 C ATOM 183 C ALA A 14 -0.374 6.164 -22.606 1.00 0.00 C ATOM 184 O ALA A 14 -0.626 7.190 -23.236 1.00 52.44 O ATOM 185 CB ALA A 14 -2.253 5.637 -21.041 1.00 43.21 C ATOM 0 H ALA A 14 -0.803 3.596 -21.052 1.00 72.02 H new ATOM 0 HA ALA A 14 -2.158 5.115 -23.113 1.00 72.44 H new ATOM 0 HB1 ALA A 14 -2.656 6.633 -21.225 1.00 43.21 H new ATOM 0 HB2 ALA A 14 -3.072 4.945 -20.843 1.00 43.21 H new ATOM 0 HB3 ALA A 14 -1.588 5.669 -20.178 1.00 43.21 H new ATOM 191 N GLN A 15 0.848 5.854 -22.186 1.00 21.42 N ATOM 192 CA GLN A 15 1.989 6.723 -22.448 1.00 22.24 C ATOM 193 C GLN A 15 2.713 6.302 -23.723 1.00 13.14 C ATOM 194 O GLN A 15 3.861 6.683 -23.951 1.00 21.34 O ATOM 195 CB GLN A 15 2.959 6.697 -21.265 1.00 12.12 C ATOM 196 CG GLN A 15 2.967 7.985 -20.457 1.00 64.11 C ATOM 197 CD GLN A 15 4.145 8.070 -19.507 1.00 23.24 C ATOM 198 OE1 GLN A 15 4.840 9.085 -19.449 1.00 72.04 O ATOM 199 NE2 GLN A 15 4.377 7.001 -18.753 1.00 72.14 N ATOM 0 H GLN A 15 1.073 5.008 -21.663 1.00 21.42 H new ATOM 0 HA GLN A 15 1.617 7.739 -22.582 1.00 22.24 H new ATOM 0 HB2 GLN A 15 2.696 5.868 -20.608 1.00 12.12 H new ATOM 0 HB3 GLN A 15 3.966 6.504 -21.635 1.00 12.12 H new ATOM 0 HG2 GLN A 15 2.992 8.836 -21.137 1.00 64.11 H new ATOM 0 HG3 GLN A 15 2.040 8.058 -19.888 1.00 64.11 H new ATOM 0 HE21 GLN A 15 3.776 6.181 -18.833 1.00 72.14 H new ATOM 0 HE22 GLN A 15 5.156 7.001 -18.094 1.00 72.14 H new ATOM 208 N ARG A 16 2.033 5.515 -24.550 1.00 65.32 N ATOM 209 CA ARG A 16 2.612 5.041 -25.802 1.00 24.04 C ATOM 210 C ARG A 16 3.824 4.152 -25.538 1.00 30.32 C ATOM 211 O ARG A 16 4.903 4.377 -26.086 1.00 50.21 O ATOM 212 CB ARG A 16 3.017 6.225 -26.681 1.00 43.24 C ATOM 213 CG ARG A 16 1.957 7.310 -26.768 1.00 13.42 C ATOM 214 CD ARG A 16 2.243 8.280 -27.904 1.00 0.03 C ATOM 215 NE ARG A 16 1.127 8.370 -28.841 1.00 15.42 N ATOM 216 CZ ARG A 16 1.124 9.162 -29.907 1.00 44.52 C ATOM 217 NH1 ARG A 16 2.174 9.928 -30.171 1.00 3.14 N ATOM 218 NH2 ARG A 16 0.071 9.189 -30.713 1.00 54.31 N ATOM 0 H ARG A 16 1.081 5.192 -24.376 1.00 65.32 H new ATOM 0 HA ARG A 16 1.857 4.452 -26.323 1.00 24.04 H new ATOM 0 HB2 ARG A 16 3.937 6.659 -26.290 1.00 43.24 H new ATOM 0 HB3 ARG A 16 3.237 5.863 -27.685 1.00 43.24 H new ATOM 0 HG2 ARG A 16 0.979 6.853 -26.916 1.00 13.42 H new ATOM 0 HG3 ARG A 16 1.915 7.855 -25.825 1.00 13.42 H new ATOM 0 HD2 ARG A 16 2.452 9.268 -27.493 1.00 0.03 H new ATOM 0 HD3 ARG A 16 3.139 7.960 -28.437 1.00 0.03 H new ATOM 0 HE ARG A 16 0.304 7.793 -28.667 1.00 15.42 H new ATOM 0 HH11 ARG A 16 2.986 9.910 -29.555 1.00 3.14 H new ATOM 0 HH12 ARG A 16 2.169 10.535 -30.990 1.00 3.14 H new ATOM 0 HH21 ARG A 16 -0.738 8.601 -30.515 1.00 54.31 H new ATOM 0 HH22 ARG A 16 0.071 9.798 -31.531 1.00 54.31 H new ATOM 232 N ARG A 17 3.638 3.141 -24.695 1.00 13.43 N ATOM 233 CA ARG A 17 4.715 2.220 -24.357 1.00 25.41 C ATOM 234 C ARG A 17 4.246 0.772 -24.465 1.00 22.41 C ATOM 235 O ARG A 17 4.904 -0.144 -23.971 1.00 21.31 O ATOM 236 CB ARG A 17 5.228 2.497 -22.942 1.00 72.24 C ATOM 237 CG ARG A 17 5.526 3.964 -22.679 1.00 65.34 C ATOM 238 CD ARG A 17 6.681 4.459 -23.535 1.00 44.35 C ATOM 239 NE ARG A 17 7.775 4.989 -22.726 1.00 23.35 N ATOM 240 CZ ARG A 17 9.008 5.171 -23.185 1.00 2.41 C ATOM 241 NH1 ARG A 17 9.302 4.869 -24.442 1.00 4.31 N ATOM 242 NH2 ARG A 17 9.950 5.658 -22.386 1.00 73.24 N ATOM 0 H ARG A 17 2.751 2.940 -24.234 1.00 13.43 H new ATOM 0 HA ARG A 17 5.527 2.375 -25.067 1.00 25.41 H new ATOM 0 HB2 ARG A 17 4.487 2.151 -22.222 1.00 72.24 H new ATOM 0 HB3 ARG A 17 6.134 1.915 -22.772 1.00 72.24 H new ATOM 0 HG2 ARG A 17 4.637 4.560 -22.886 1.00 65.34 H new ATOM 0 HG3 ARG A 17 5.766 4.105 -21.625 1.00 65.34 H new ATOM 0 HD2 ARG A 17 7.051 3.641 -24.153 1.00 44.35 H new ATOM 0 HD3 ARG A 17 6.323 5.234 -24.213 1.00 44.35 H new ATOM 0 HE ARG A 17 7.582 5.233 -21.755 1.00 23.35 H new ATOM 0 HH11 ARG A 17 8.581 4.496 -25.059 1.00 4.31 H new ATOM 0 HH12 ARG A 17 10.250 5.010 -24.792 1.00 4.31 H new ATOM 0 HH21 ARG A 17 9.727 5.893 -21.419 1.00 73.24 H new ATOM 0 HH22 ARG A 17 10.897 5.797 -22.739 1.00 73.24 H new ATOM 256 N LYS A 18 3.104 0.572 -25.114 1.00 0.22 N ATOM 257 CA LYS A 18 2.546 -0.763 -25.288 1.00 73.50 C ATOM 258 C LYS A 18 2.455 -1.494 -23.952 1.00 41.10 C ATOM 259 O LYS A 18 2.548 -2.719 -23.896 1.00 24.30 O ATOM 260 CB LYS A 18 3.400 -1.572 -26.267 1.00 23.24 C ATOM 261 CG LYS A 18 2.617 -2.623 -27.034 1.00 33.13 C ATOM 262 CD LYS A 18 2.606 -2.332 -28.525 1.00 72.41 C ATOM 263 CE LYS A 18 1.245 -2.622 -29.140 1.00 21.54 C ATOM 264 NZ LYS A 18 1.348 -2.940 -30.591 1.00 1.12 N ATOM 0 H LYS A 18 2.546 1.319 -25.529 1.00 0.22 H new ATOM 0 HA LYS A 18 1.540 -0.658 -25.694 1.00 73.50 H new ATOM 0 HB2 LYS A 18 3.868 -0.890 -26.977 1.00 23.24 H new ATOM 0 HB3 LYS A 18 4.204 -2.060 -25.717 1.00 23.24 H new ATOM 0 HG2 LYS A 18 3.055 -3.605 -26.857 1.00 33.13 H new ATOM 0 HG3 LYS A 18 1.593 -2.659 -26.662 1.00 33.13 H new ATOM 0 HD2 LYS A 18 2.868 -1.288 -28.695 1.00 72.41 H new ATOM 0 HD3 LYS A 18 3.366 -2.936 -29.020 1.00 72.41 H new ATOM 0 HE2 LYS A 18 0.781 -3.458 -28.617 1.00 21.54 H new ATOM 0 HE3 LYS A 18 0.593 -1.759 -29.003 1.00 21.54 H new ATOM 0 HZ1 LYS A 18 0.400 -3.131 -30.973 1.00 1.12 H new ATOM 0 HZ2 LYS A 18 1.767 -2.132 -31.094 1.00 1.12 H new ATOM 0 HZ3 LYS A 18 1.949 -3.779 -30.721 1.00 1.12 H new ATOM 278 N GLY A 19 2.271 -0.733 -22.877 1.00 42.45 N ATOM 279 CA GLY A 19 2.170 -1.326 -21.557 1.00 14.42 C ATOM 280 C GLY A 19 3.526 -1.620 -20.948 1.00 20.23 C ATOM 281 O GLY A 19 4.560 -1.289 -21.527 1.00 74.41 O ATOM 0 H GLY A 19 2.190 0.284 -22.897 1.00 42.45 H new ATOM 0 HA2 GLY A 19 1.619 -0.652 -20.901 1.00 14.42 H new ATOM 0 HA3 GLY A 19 1.596 -2.250 -21.620 1.00 14.42 H new ATOM 285 N GLY A 20 3.523 -2.243 -19.773 1.00 60.30 N ATOM 286 CA GLY A 20 4.768 -2.570 -19.104 1.00 24.15 C ATOM 287 C GLY A 20 4.604 -3.676 -18.080 1.00 15.22 C ATOM 288 O GLY A 20 3.729 -4.532 -18.215 1.00 22.13 O ATOM 0 H GLY A 20 2.680 -2.527 -19.273 1.00 60.30 H new ATOM 0 HA2 GLY A 20 5.507 -2.873 -19.846 1.00 24.15 H new ATOM 0 HA3 GLY A 20 5.157 -1.679 -18.612 1.00 24.15 H new ATOM 292 N LYS A 21 5.447 -3.660 -17.053 1.00 52.11 N ATOM 293 CA LYS A 21 5.392 -4.669 -16.002 1.00 10.43 C ATOM 294 C LYS A 21 6.074 -4.169 -14.732 1.00 64.03 C ATOM 295 O LYS A 21 6.742 -3.135 -14.740 1.00 44.53 O ATOM 296 CB LYS A 21 6.056 -5.964 -16.474 1.00 73.02 C ATOM 297 CG LYS A 21 7.526 -5.804 -16.819 1.00 3.54 C ATOM 298 CD LYS A 21 7.810 -6.209 -18.255 1.00 61.12 C ATOM 299 CE LYS A 21 9.137 -6.942 -18.375 1.00 62.54 C ATOM 300 NZ LYS A 21 9.685 -6.876 -19.759 1.00 15.52 N ATOM 0 H LYS A 21 6.177 -2.959 -16.926 1.00 52.11 H new ATOM 0 HA LYS A 21 4.344 -4.867 -15.777 1.00 10.43 H new ATOM 0 HB2 LYS A 21 5.955 -6.719 -15.695 1.00 73.02 H new ATOM 0 HB3 LYS A 21 5.525 -6.336 -17.350 1.00 73.02 H new ATOM 0 HG2 LYS A 21 7.825 -4.767 -16.667 1.00 3.54 H new ATOM 0 HG3 LYS A 21 8.127 -6.412 -16.143 1.00 3.54 H new ATOM 0 HD2 LYS A 21 7.006 -6.848 -18.620 1.00 61.12 H new ATOM 0 HD3 LYS A 21 7.824 -5.322 -18.888 1.00 61.12 H new ATOM 0 HE2 LYS A 21 9.855 -6.509 -17.679 1.00 62.54 H new ATOM 0 HE3 LYS A 21 9.003 -7.985 -18.087 1.00 62.54 H new ATOM 0 HZ1 LYS A 21 10.590 -7.387 -19.799 1.00 15.52 H new ATOM 0 HZ2 LYS A 21 9.011 -7.312 -20.420 1.00 15.52 H new ATOM 0 HZ3 LYS A 21 9.837 -5.882 -20.025 1.00 15.52 H new ATOM 314 N CYS A 22 5.904 -4.911 -13.643 1.00 54.41 N ATOM 315 CA CYS A 22 6.504 -4.544 -12.366 1.00 35.11 C ATOM 316 C CYS A 22 7.932 -5.071 -12.265 1.00 42.20 C ATOM 317 O CYS A 22 8.275 -6.088 -12.868 1.00 43.34 O ATOM 318 CB CYS A 22 5.664 -5.090 -11.209 1.00 42.10 C ATOM 319 SG CYS A 22 5.160 -3.828 -9.996 1.00 3.31 S ATOM 0 H CYS A 22 5.355 -5.771 -13.619 1.00 54.41 H new ATOM 0 HA CYS A 22 6.532 -3.456 -12.305 1.00 35.11 H new ATOM 0 HB2 CYS A 22 4.771 -5.565 -11.615 1.00 42.10 H new ATOM 0 HB3 CYS A 22 6.233 -5.865 -10.696 1.00 42.10 H new ATOM 0 HG CYS A 22 4.453 -4.385 -9.058 1.00 3.31 H new