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 180:sc= 0.165 USER MOD Set 1.2: A 12 CYS SG : rot 96:sc= 0.109 USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.0698 F(o=-0.62,f=-0.07) 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+ -130:sc= 0 (180deg=-0.00117) 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 0.924 -4.557 -10.855 1.00 74.23 N ATOM 55 CA HIS A 5 1.211 -4.714 -12.277 1.00 22.34 C ATOM 56 C HIS A 5 0.102 -4.102 -13.126 1.00 51.13 C ATOM 57 O HIS A 5 0.340 -3.659 -14.250 1.00 71.50 O ATOM 58 CB HIS A 5 1.378 -6.194 -12.624 1.00 40.12 C ATOM 59 CG HIS A 5 1.619 -6.443 -14.081 1.00 63.32 C ATOM 60 ND1 HIS A 5 0.769 -6.429 -15.134 1.00 64.13 N flip ATOM 61 CD2 HIS A 5 2.860 -6.753 -14.596 1.00 63.14 C flip ATOM 62 CE1 HIS A 5 1.505 -6.726 -16.255 1.00 14.25 C flip ATOM 63 NE2 HIS A 5 2.764 -6.917 -15.904 1.00 71.23 N flip ATOM 0 HA HIS A 5 2.142 -4.190 -12.495 1.00 22.34 H new ATOM 0 HB2 HIS A 5 2.211 -6.601 -12.051 1.00 40.12 H new ATOM 0 HB3 HIS A 5 0.484 -6.735 -12.314 1.00 40.12 H new ATOM 0 HD2 HIS A 5 3.769 -6.847 -14.020 1.00 63.14 H new ATOM 0 HE1 HIS A 5 1.117 -6.793 -17.261 1.00 14.25 H new ATOM 0 HE2 HIS A 5 3.531 -7.151 -16.534 1.00 71.23 H new ATOM 71 N SER A 6 -1.111 -4.081 -12.582 1.00 4.40 N ATOM 72 CA SER A 6 -2.258 -3.527 -13.292 1.00 4.31 C ATOM 73 C SER A 6 -2.117 -2.017 -13.457 1.00 43.42 C ATOM 74 O SER A 6 -2.156 -1.497 -14.572 1.00 12.21 O ATOM 75 CB SER A 6 -3.552 -3.851 -12.544 1.00 12.20 C ATOM 76 OG SER A 6 -4.478 -4.510 -13.390 1.00 33.54 O ATOM 0 H SER A 6 -1.325 -4.441 -11.652 1.00 4.40 H new ATOM 0 HA SER A 6 -2.295 -3.981 -14.282 1.00 4.31 H new ATOM 0 HB2 SER A 6 -3.330 -4.480 -11.682 1.00 12.20 H new ATOM 0 HB3 SER A 6 -3.995 -2.931 -12.161 1.00 12.20 H new ATOM 0 HG SER A 6 -5.296 -4.708 -12.888 1.00 33.54 H new ATOM 82 N ALA A 7 -1.952 -1.318 -12.339 1.00 33.14 N ATOM 83 CA ALA A 7 -1.803 0.132 -12.358 1.00 75.22 C ATOM 84 C ALA A 7 -0.706 0.558 -13.327 1.00 61.13 C ATOM 85 O ALA A 7 -0.909 1.440 -14.162 1.00 4.41 O ATOM 86 CB ALA A 7 -1.506 0.651 -10.959 1.00 63.33 C ATOM 0 H ALA A 7 -1.918 -1.733 -11.408 1.00 33.14 H new ATOM 0 HA ALA A 7 -2.743 0.565 -12.701 1.00 75.22 H new ATOM 0 HB1 ALA A 7 -1.397 1.735 -10.989 1.00 63.33 H new ATOM 0 HB2 ALA A 7 -2.326 0.387 -10.291 1.00 63.33 H new ATOM 0 HB3 ALA A 7 -0.582 0.204 -10.594 1.00 63.33 H new ATOM 92 N CYS A 8 0.457 -0.074 -13.211 1.00 44.42 N ATOM 93 CA CYS A 8 1.588 0.240 -14.076 1.00 3.50 C ATOM 94 C CYS A 8 1.274 -0.105 -15.529 1.00 3.31 C ATOM 95 O CYS A 8 1.522 0.691 -16.434 1.00 44.12 O ATOM 96 CB CYS A 8 2.834 -0.520 -13.617 1.00 44.35 C ATOM 97 SG CYS A 8 4.387 0.083 -14.357 1.00 34.53 S ATOM 0 H CYS A 8 0.641 -0.807 -12.526 1.00 44.42 H new ATOM 0 HA CYS A 8 1.779 1.311 -14.009 1.00 3.50 H new ATOM 0 HB2 CYS A 8 2.910 -0.450 -12.532 1.00 44.35 H new ATOM 0 HB3 CYS A 8 2.713 -1.575 -13.861 1.00 44.35 H new ATOM 0 HG CYS A 8 5.384 -0.620 -13.907 1.00 34.53 H new ATOM 102 N ALA A 9 0.727 -1.297 -15.743 1.00 51.40 N ATOM 103 CA ALA A 9 0.377 -1.747 -17.085 1.00 12.55 C ATOM 104 C ALA A 9 -0.472 -0.707 -17.808 1.00 53.11 C ATOM 105 O ALA A 9 -0.197 -0.355 -18.955 1.00 72.55 O ATOM 106 CB ALA A 9 -0.357 -3.078 -17.020 1.00 0.20 C ATOM 0 H ALA A 9 0.517 -1.968 -15.005 1.00 51.40 H new ATOM 0 HA ALA A 9 1.300 -1.881 -17.650 1.00 12.55 H new ATOM 0 HB1 ALA A 9 -0.612 -3.402 -18.029 1.00 0.20 H new ATOM 0 HB2 ALA A 9 0.284 -3.824 -16.550 1.00 0.20 H new ATOM 0 HB3 ALA A 9 -1.269 -2.962 -16.434 1.00 0.20 H new ATOM 112 N VAL A 10 -1.506 -0.218 -17.130 1.00 72.24 N ATOM 113 CA VAL A 10 -2.396 0.782 -17.709 1.00 24.22 C ATOM 114 C VAL A 10 -1.689 2.125 -17.858 1.00 74.43 C ATOM 115 O VAL A 10 -1.744 2.752 -18.916 1.00 60.23 O ATOM 116 CB VAL A 10 -3.660 0.972 -16.850 1.00 72.03 C ATOM 117 CG1 VAL A 10 -4.577 2.014 -17.473 1.00 22.10 C ATOM 118 CG2 VAL A 10 -4.387 -0.352 -16.673 1.00 74.31 C ATOM 0 H VAL A 10 -1.748 -0.498 -16.179 1.00 72.24 H new ATOM 0 HA VAL A 10 -2.687 0.416 -18.694 1.00 24.22 H new ATOM 0 HB VAL A 10 -3.359 1.330 -15.865 1.00 72.03 H new ATOM 0 HG11 VAL A 10 -5.465 2.135 -16.852 1.00 22.10 H new ATOM 0 HG12 VAL A 10 -4.051 2.966 -17.543 1.00 22.10 H new ATOM 0 HG13 VAL A 10 -4.873 1.689 -18.470 1.00 22.10 H new ATOM 0 HG21 VAL A 10 -5.278 -0.199 -16.064 1.00 74.31 H new ATOM 0 HG22 VAL A 10 -4.677 -0.741 -17.649 1.00 74.31 H new ATOM 0 HG23 VAL A 10 -3.728 -1.066 -16.179 1.00 74.31 H new ATOM 128 N ARG A 11 -1.026 2.560 -16.792 1.00 52.11 N ATOM 129 CA ARG A 11 -0.309 3.829 -16.804 1.00 52.42 C ATOM 130 C ARG A 11 0.758 3.841 -17.895 1.00 73.20 C ATOM 131 O ARG A 11 1.192 4.903 -18.342 1.00 63.55 O ATOM 132 CB ARG A 11 0.337 4.088 -15.442 1.00 35.23 C ATOM 133 CG ARG A 11 0.698 5.545 -15.205 1.00 55.23 C ATOM 134 CD ARG A 11 0.328 5.990 -13.799 1.00 30.43 C ATOM 135 NE ARG A 11 1.433 5.811 -12.860 1.00 74.33 N ATOM 136 CZ ARG A 11 2.469 6.638 -12.779 1.00 32.14 C ATOM 137 NH1 ARG A 11 2.541 7.696 -13.575 1.00 23.42 N ATOM 138 NH2 ARG A 11 3.435 6.408 -11.899 1.00 0.03 N ATOM 0 H ARG A 11 -0.970 2.052 -15.909 1.00 52.11 H new ATOM 0 HA ARG A 11 -1.028 4.621 -17.014 1.00 52.42 H new ATOM 0 HB2 ARG A 11 -0.345 3.760 -14.658 1.00 35.23 H new ATOM 0 HB3 ARG A 11 1.238 3.481 -15.356 1.00 35.23 H new ATOM 0 HG2 ARG A 11 1.767 5.686 -15.363 1.00 55.23 H new ATOM 0 HG3 ARG A 11 0.183 6.171 -15.933 1.00 55.23 H new ATOM 0 HD2 ARG A 11 0.033 7.039 -13.817 1.00 30.43 H new ATOM 0 HD3 ARG A 11 -0.536 5.422 -13.455 1.00 30.43 H new ATOM 0 HE ARG A 11 1.407 5.007 -12.233 1.00 74.33 H new ATOM 0 HH11 ARG A 11 1.799 7.876 -14.252 1.00 23.42 H new ATOM 0 HH12 ARG A 11 3.338 8.329 -13.511 1.00 23.42 H new ATOM 0 HH21 ARG A 11 3.382 5.596 -11.284 1.00 0.03 H new ATOM 0 HH22 ARG A 11 4.230 7.043 -11.837 1.00 0.03 H new ATOM 152 N CYS A 12 1.176 2.653 -18.318 1.00 62.25 N ATOM 153 CA CYS A 12 2.193 2.525 -19.356 1.00 34.43 C ATOM 154 C CYS A 12 1.560 2.555 -20.744 1.00 51.20 C ATOM 155 O CYS A 12 1.983 3.316 -21.615 1.00 5.41 O ATOM 156 CB CYS A 12 2.979 1.226 -19.170 1.00 64.33 C ATOM 157 SG CYS A 12 4.223 1.293 -17.840 1.00 73.25 S ATOM 0 H CYS A 12 0.827 1.765 -17.958 1.00 62.25 H new ATOM 0 HA CYS A 12 2.875 3.371 -19.269 1.00 34.43 H new ATOM 0 HB2 CYS A 12 2.279 0.418 -18.958 1.00 64.33 H new ATOM 0 HB3 CYS A 12 3.478 0.978 -20.107 1.00 64.33 H new ATOM 0 HG CYS A 12 3.721 0.793 -16.750 1.00 73.25 H new ATOM 162 N LEU A 13 0.544 1.723 -20.943 1.00 52.03 N ATOM 163 CA LEU A 13 -0.149 1.654 -22.225 1.00 44.15 C ATOM 164 C LEU A 13 -0.814 2.986 -22.557 1.00 72.11 C ATOM 165 O LEU A 13 -1.030 3.310 -23.725 1.00 21.54 O ATOM 166 CB LEU A 13 -1.196 0.539 -22.203 1.00 2.34 C ATOM 167 CG LEU A 13 -2.621 0.964 -21.845 1.00 64.03 C ATOM 168 CD1 LEU A 13 -3.385 1.373 -23.095 1.00 20.41 C ATOM 169 CD2 LEU A 13 -3.345 -0.159 -21.118 1.00 33.20 C ATOM 0 H LEU A 13 0.182 1.087 -20.233 1.00 52.03 H new ATOM 0 HA LEU A 13 0.589 1.435 -22.997 1.00 44.15 H new ATOM 0 HB2 LEU A 13 -1.215 0.066 -23.185 1.00 2.34 H new ATOM 0 HB3 LEU A 13 -0.875 -0.220 -21.490 1.00 2.34 H new ATOM 0 HG LEU A 13 -2.567 1.825 -21.179 1.00 64.03 H new ATOM 0 HD11 LEU A 13 -4.397 1.672 -22.821 1.00 20.41 H new ATOM 0 HD12 LEU A 13 -2.876 2.209 -23.575 1.00 20.41 H new ATOM 0 HD13 LEU A 13 -3.430 0.531 -23.786 1.00 20.41 H new ATOM 0 HD21 LEU A 13 -4.357 0.161 -20.871 1.00 33.20 H new ATOM 0 HD22 LEU A 13 -3.389 -1.039 -21.760 1.00 33.20 H new ATOM 0 HD23 LEU A 13 -2.808 -0.405 -20.202 1.00 33.20 H new ATOM 181 N ALA A 14 -1.135 3.755 -21.522 1.00 34.01 N ATOM 182 CA ALA A 14 -1.772 5.053 -21.704 1.00 13.55 C ATOM 183 C ALA A 14 -0.745 6.125 -22.053 1.00 61.31 C ATOM 184 O ALA A 14 -1.080 7.146 -22.652 1.00 40.13 O ATOM 185 CB ALA A 14 -2.540 5.445 -20.450 1.00 21.25 C ATOM 0 H ALA A 14 -0.964 3.501 -20.549 1.00 34.01 H new ATOM 0 HA ALA A 14 -2.472 4.972 -22.536 1.00 13.55 H new ATOM 0 HB1 ALA A 14 -3.011 6.417 -20.600 1.00 21.25 H new ATOM 0 HB2 ALA A 14 -3.307 4.698 -20.245 1.00 21.25 H new ATOM 0 HB3 ALA A 14 -1.853 5.501 -19.605 1.00 21.25 H new ATOM 191 N GLN A 15 0.506 5.884 -21.674 1.00 42.32 N ATOM 192 CA GLN A 15 1.582 6.830 -21.947 1.00 54.40 C ATOM 193 C GLN A 15 2.293 6.485 -23.251 1.00 71.31 C ATOM 194 O GLN A 15 3.408 6.943 -23.502 1.00 33.12 O ATOM 195 CB GLN A 15 2.585 6.841 -20.792 1.00 50.35 C ATOM 196 CG GLN A 15 2.535 8.109 -19.955 1.00 44.13 C ATOM 197 CD GLN A 15 3.734 8.249 -19.037 1.00 54.52 C ATOM 198 OE1 GLN A 15 4.714 8.915 -19.374 1.00 34.33 O ATOM 199 NE2 GLN A 15 3.661 7.622 -17.869 1.00 44.11 N ATOM 0 H GLN A 15 0.799 5.043 -21.178 1.00 42.32 H new ATOM 0 HA GLN A 15 1.143 7.822 -22.047 1.00 54.40 H new ATOM 0 HB2 GLN A 15 2.394 5.983 -20.148 1.00 50.35 H new ATOM 0 HB3 GLN A 15 3.591 6.720 -21.194 1.00 50.35 H new ATOM 0 HG2 GLN A 15 2.485 8.974 -20.616 1.00 44.13 H new ATOM 0 HG3 GLN A 15 1.623 8.110 -19.358 1.00 44.13 H new ATOM 0 HE21 GLN A 15 2.829 7.081 -17.632 1.00 44.11 H new ATOM 0 HE22 GLN A 15 4.437 7.681 -17.209 1.00 44.11 H new ATOM 208 N ARG A 16 1.641 5.674 -24.078 1.00 20.41 N ATOM 209 CA ARG A 16 2.212 5.265 -25.356 1.00 1.34 C ATOM 210 C ARG A 16 3.485 4.450 -25.147 1.00 11.14 C ATOM 211 O ARG A 16 4.531 4.756 -25.719 1.00 51.22 O ATOM 212 CB ARG A 16 2.515 6.492 -26.218 1.00 61.23 C ATOM 213 CG ARG A 16 1.372 7.491 -26.279 1.00 14.31 C ATOM 214 CD ARG A 16 1.425 8.322 -27.552 1.00 34.14 C ATOM 215 NE ARG A 16 2.728 8.953 -27.740 1.00 23.34 N ATOM 216 CZ ARG A 16 3.039 9.697 -28.795 1.00 64.21 C ATOM 217 NH1 ARG A 16 2.145 9.902 -29.752 1.00 41.41 N ATOM 218 NH2 ARG A 16 4.247 10.237 -28.895 1.00 1.44 N ATOM 0 H ARG A 16 0.717 5.287 -23.886 1.00 20.41 H new ATOM 0 HA ARG A 16 1.481 4.640 -25.869 1.00 1.34 H new ATOM 0 HB2 ARG A 16 3.402 6.991 -25.826 1.00 61.23 H new ATOM 0 HB3 ARG A 16 2.754 6.165 -27.230 1.00 61.23 H new ATOM 0 HG2 ARG A 16 0.421 6.961 -26.229 1.00 14.31 H new ATOM 0 HG3 ARG A 16 1.416 8.149 -25.411 1.00 14.31 H new ATOM 0 HD2 ARG A 16 1.203 7.686 -28.409 1.00 34.14 H new ATOM 0 HD3 ARG A 16 0.652 9.090 -27.516 1.00 34.14 H new ATOM 0 HE ARG A 16 3.439 8.815 -27.021 1.00 23.34 H new ATOM 0 HH11 ARG A 16 1.216 9.488 -29.679 1.00 41.41 H new ATOM 0 HH12 ARG A 16 2.386 10.474 -30.561 1.00 41.41 H new ATOM 0 HH21 ARG A 16 4.938 10.081 -28.161 1.00 1.44 H new ATOM 0 HH22 ARG A 16 4.485 10.808 -29.706 1.00 1.44 H new ATOM 232 N ARG A 17 3.388 3.412 -24.323 1.00 31.14 N ATOM 233 CA ARG A 17 4.531 2.554 -24.037 1.00 25.03 C ATOM 234 C ARG A 17 4.152 1.082 -24.166 1.00 23.42 C ATOM 235 O ARG A 17 4.881 0.199 -23.712 1.00 1.22 O ATOM 236 CB ARG A 17 5.066 2.833 -22.631 1.00 21.53 C ATOM 237 CG ARG A 17 5.252 4.311 -22.332 1.00 3.12 C ATOM 238 CD ARG A 17 6.338 4.923 -23.204 1.00 15.34 C ATOM 239 NE ARG A 17 7.674 4.673 -22.671 1.00 30.05 N ATOM 240 CZ ARG A 17 8.792 5.044 -23.285 1.00 14.42 C ATOM 241 NH1 ARG A 17 8.734 5.680 -24.447 1.00 75.10 N ATOM 242 NH2 ARG A 17 9.971 4.781 -22.736 1.00 73.33 N ATOM 0 H ARG A 17 2.529 3.145 -23.842 1.00 31.14 H new ATOM 0 HA ARG A 17 5.311 2.775 -24.766 1.00 25.03 H new ATOM 0 HB2 ARG A 17 4.380 2.407 -21.899 1.00 21.53 H new ATOM 0 HB3 ARG A 17 6.021 2.323 -22.507 1.00 21.53 H new ATOM 0 HG2 ARG A 17 4.312 4.838 -22.496 1.00 3.12 H new ATOM 0 HG3 ARG A 17 5.511 4.441 -21.281 1.00 3.12 H new ATOM 0 HD2 ARG A 17 6.267 4.513 -24.212 1.00 15.34 H new ATOM 0 HD3 ARG A 17 6.175 5.998 -23.285 1.00 15.34 H new ATOM 0 HE ARG A 17 7.753 4.187 -21.778 1.00 30.05 H new ATOM 0 HH11 ARG A 17 7.830 5.885 -24.871 1.00 75.10 H new ATOM 0 HH12 ARG A 17 9.594 5.964 -24.916 1.00 75.10 H new ATOM 0 HH21 ARG A 17 10.020 4.293 -21.841 1.00 73.33 H new ATOM 0 HH22 ARG A 17 10.829 5.066 -23.209 1.00 73.33 H new ATOM 256 N LYS A 18 3.007 0.823 -24.788 1.00 13.45 N ATOM 257 CA LYS A 18 2.530 -0.541 -24.978 1.00 34.21 C ATOM 258 C LYS A 18 2.525 -1.305 -23.658 1.00 33.05 C ATOM 259 O LYS A 18 2.698 -2.523 -23.633 1.00 53.21 O ATOM 260 CB LYS A 18 3.405 -1.272 -25.999 1.00 0.24 C ATOM 261 CG LYS A 18 2.697 -2.421 -26.695 1.00 22.10 C ATOM 262 CD LYS A 18 3.577 -3.055 -27.759 1.00 60.04 C ATOM 263 CE LYS A 18 4.182 -4.364 -27.276 1.00 32.15 C ATOM 264 NZ LYS A 18 5.474 -4.150 -26.567 1.00 12.32 N ATOM 0 H LYS A 18 2.391 1.541 -25.170 1.00 13.45 H new ATOM 0 HA LYS A 18 1.508 -0.492 -25.353 1.00 34.21 H new ATOM 0 HB2 LYS A 18 3.746 -0.559 -26.749 1.00 0.24 H new ATOM 0 HB3 LYS A 18 4.293 -1.655 -25.496 1.00 0.24 H new ATOM 0 HG2 LYS A 18 2.414 -3.174 -25.960 1.00 22.10 H new ATOM 0 HG3 LYS A 18 1.776 -2.059 -27.152 1.00 22.10 H new ATOM 0 HD2 LYS A 18 2.989 -3.235 -28.659 1.00 60.04 H new ATOM 0 HD3 LYS A 18 4.374 -2.364 -28.032 1.00 60.04 H new ATOM 0 HE2 LYS A 18 3.480 -4.864 -26.609 1.00 32.15 H new ATOM 0 HE3 LYS A 18 4.340 -5.027 -28.127 1.00 32.15 H new ATOM 0 HZ1 LYS A 18 6.194 -4.791 -26.957 1.00 12.32 H new ATOM 0 HZ2 LYS A 18 5.781 -3.165 -26.695 1.00 12.32 H new ATOM 0 HZ3 LYS A 18 5.350 -4.345 -25.553 1.00 12.32 H new ATOM 278 N GLY A 19 2.324 -0.581 -22.561 1.00 13.24 N ATOM 279 CA GLY A 19 2.299 -1.208 -21.252 1.00 54.21 C ATOM 280 C GLY A 19 3.688 -1.428 -20.688 1.00 62.41 C ATOM 281 O GLY A 19 4.686 -1.123 -21.340 1.00 11.03 O ATOM 0 H GLY A 19 2.178 0.428 -22.555 1.00 13.24 H new ATOM 0 HA2 GLY A 19 1.726 -0.585 -20.565 1.00 54.21 H new ATOM 0 HA3 GLY A 19 1.782 -2.165 -21.321 1.00 54.21 H new ATOM 285 N GLY A 20 3.754 -1.960 -19.471 1.00 10.41 N ATOM 286 CA GLY A 20 5.036 -2.210 -18.839 1.00 2.20 C ATOM 287 C GLY A 20 4.992 -3.385 -17.883 1.00 71.41 C ATOM 288 O GLY A 20 4.214 -4.321 -18.072 1.00 51.34 O ATOM 0 H GLY A 20 2.942 -2.222 -18.912 1.00 10.41 H new ATOM 0 HA2 GLY A 20 5.786 -2.399 -19.607 1.00 2.20 H new ATOM 0 HA3 GLY A 20 5.351 -1.317 -18.299 1.00 2.20 H new ATOM 292 N LYS A 21 5.830 -3.340 -16.853 1.00 62.42 N ATOM 293 CA LYS A 21 5.885 -4.410 -15.863 1.00 41.44 C ATOM 294 C LYS A 21 6.524 -3.919 -14.568 1.00 32.51 C ATOM 295 O LYS A 21 7.241 -2.918 -14.557 1.00 74.31 O ATOM 296 CB LYS A 21 6.672 -5.602 -16.413 1.00 52.42 C ATOM 297 CG LYS A 21 8.004 -5.217 -17.033 1.00 62.30 C ATOM 298 CD LYS A 21 7.993 -5.406 -18.541 1.00 21.54 C ATOM 299 CE LYS A 21 9.351 -5.857 -19.056 1.00 5.31 C ATOM 300 NZ LYS A 21 9.249 -7.089 -19.886 1.00 23.13 N ATOM 0 H LYS A 21 6.481 -2.574 -16.682 1.00 62.42 H new ATOM 0 HA LYS A 21 4.864 -4.725 -15.648 1.00 41.44 H new ATOM 0 HB2 LYS A 21 6.848 -6.314 -15.606 1.00 52.42 H new ATOM 0 HB3 LYS A 21 6.066 -6.112 -17.162 1.00 52.42 H new ATOM 0 HG2 LYS A 21 8.229 -4.177 -16.797 1.00 62.30 H new ATOM 0 HG3 LYS A 21 8.798 -5.822 -16.595 1.00 62.30 H new ATOM 0 HD2 LYS A 21 7.237 -6.144 -18.811 1.00 21.54 H new ATOM 0 HD3 LYS A 21 7.712 -4.470 -19.024 1.00 21.54 H new ATOM 0 HE2 LYS A 21 9.799 -5.058 -19.646 1.00 5.31 H new ATOM 0 HE3 LYS A 21 10.016 -6.042 -18.212 1.00 5.31 H new ATOM 0 HZ1 LYS A 21 10.196 -7.364 -20.218 1.00 23.13 H new ATOM 0 HZ2 LYS A 21 8.845 -7.859 -19.316 1.00 23.13 H new ATOM 0 HZ3 LYS A 21 8.635 -6.906 -20.705 1.00 23.13 H new ATOM 314 N CYS A 22 6.261 -4.632 -13.477 1.00 55.34 N ATOM 315 CA CYS A 22 6.810 -4.270 -12.176 1.00 61.33 C ATOM 316 C CYS A 22 8.005 -5.153 -11.826 1.00 40.45 C ATOM 317 O CYS A 22 7.846 -6.245 -11.282 1.00 62.40 O ATOM 318 CB CYS A 22 5.736 -4.394 -11.094 1.00 23.35 C ATOM 319 SG CYS A 22 5.020 -2.803 -10.571 1.00 55.05 S ATOM 0 H CYS A 22 5.671 -5.464 -13.469 1.00 55.34 H new ATOM 0 HA CYS A 22 7.147 -3.235 -12.226 1.00 61.33 H new ATOM 0 HB2 CYS A 22 4.936 -5.036 -11.463 1.00 23.35 H new ATOM 0 HB3 CYS A 22 6.167 -4.890 -10.224 1.00 23.35 H new ATOM 0 HG CYS A 22 4.121 -3.012 -9.656 1.00 55.05 H new