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 -37:sc= 0.284 USER MOD Set 1.2: A 12 CYS SG : rot 140:sc= -0.0181 USER MOD Single : A 5 HIS : no HE2:sc= -1.57 X(o=-1.6,f=-2) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00629) 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 1.111 -4.437 -10.819 1.00 3.14 N ATOM 55 CA HIS A 5 1.270 -4.663 -12.251 1.00 14.12 C ATOM 56 C HIS A 5 0.188 -3.931 -13.039 1.00 74.02 C ATOM 57 O HIS A 5 0.432 -3.446 -14.144 1.00 74.20 O ATOM 58 CB HIS A 5 1.219 -6.159 -12.561 1.00 60.21 C ATOM 59 CG HIS A 5 2.563 -6.819 -12.548 1.00 64.34 C ATOM 60 ND1 HIS A 5 3.076 -7.504 -13.630 1.00 34.42 N ATOM 61 CD2 HIS A 5 3.503 -6.895 -11.577 1.00 45.34 C ATOM 62 CE1 HIS A 5 4.272 -7.974 -13.324 1.00 71.31 C ATOM 63 NE2 HIS A 5 4.555 -7.618 -12.084 1.00 42.33 N ATOM 0 HA HIS A 5 2.242 -4.271 -12.551 1.00 14.12 H new ATOM 0 HB2 HIS A 5 0.575 -6.651 -11.832 1.00 60.21 H new ATOM 0 HB3 HIS A 5 0.762 -6.304 -13.540 1.00 60.21 H new ATOM 0 HD1 HIS A 5 2.605 -7.628 -14.526 1.00 34.42 H new ATOM 0 HD2 HIS A 5 3.438 -6.467 -10.588 1.00 45.34 H new ATOM 0 HE1 HIS A 5 4.910 -8.551 -13.977 1.00 71.31 H new ATOM 71 N SER A 6 -1.008 -3.856 -12.464 1.00 54.11 N ATOM 72 CA SER A 6 -2.129 -3.187 -13.115 1.00 60.30 C ATOM 73 C SER A 6 -1.859 -1.693 -13.262 1.00 41.00 C ATOM 74 O SER A 6 -1.916 -1.146 -14.363 1.00 32.10 O ATOM 75 CB SER A 6 -3.415 -3.409 -12.317 1.00 55.42 C ATOM 76 OG SER A 6 -3.633 -4.787 -12.072 1.00 61.21 O ATOM 0 H SER A 6 -1.226 -4.250 -11.549 1.00 54.11 H new ATOM 0 HA SER A 6 -2.249 -3.616 -14.110 1.00 60.30 H new ATOM 0 HB2 SER A 6 -3.356 -2.873 -11.370 1.00 55.42 H new ATOM 0 HB3 SER A 6 -4.262 -2.996 -12.864 1.00 55.42 H new ATOM 0 HG SER A 6 -4.460 -4.901 -11.559 1.00 61.21 H new ATOM 82 N ALA A 7 -1.564 -1.038 -12.144 1.00 33.55 N ATOM 83 CA ALA A 7 -1.283 0.392 -12.147 1.00 33.23 C ATOM 84 C ALA A 7 -0.214 0.739 -13.177 1.00 24.33 C ATOM 85 O ALA A 7 -0.394 1.641 -13.995 1.00 12.44 O ATOM 86 CB ALA A 7 -0.852 0.848 -10.761 1.00 0.02 C ATOM 0 H ALA A 7 -1.513 -1.476 -11.224 1.00 33.55 H new ATOM 0 HA ALA A 7 -2.198 0.917 -12.421 1.00 33.23 H new ATOM 0 HB1 ALA A 7 -0.645 1.918 -10.778 1.00 0.02 H new ATOM 0 HB2 ALA A 7 -1.649 0.644 -10.046 1.00 0.02 H new ATOM 0 HB3 ALA A 7 0.048 0.309 -10.464 1.00 0.02 H new ATOM 92 N CYS A 8 0.901 0.017 -13.131 1.00 61.02 N ATOM 93 CA CYS A 8 2.001 0.249 -14.059 1.00 62.24 C ATOM 94 C CYS A 8 1.581 -0.070 -15.491 1.00 50.14 C ATOM 95 O CYS A 8 1.867 0.689 -16.417 1.00 11.44 O ATOM 96 CB CYS A 8 3.212 -0.602 -13.670 1.00 41.44 C ATOM 97 SG CYS A 8 4.798 0.028 -14.307 1.00 44.22 S ATOM 0 H CYS A 8 1.066 -0.734 -12.461 1.00 61.02 H new ATOM 0 HA CYS A 8 2.273 1.303 -14.005 1.00 62.24 H new ATOM 0 HB2 CYS A 8 3.267 -0.661 -12.583 1.00 41.44 H new ATOM 0 HB3 CYS A 8 3.062 -1.617 -14.037 1.00 41.44 H new ATOM 0 HG CYS A 8 4.621 0.530 -15.493 1.00 44.22 H new ATOM 102 N ALA A 9 0.900 -1.198 -15.665 1.00 64.12 N ATOM 103 CA ALA A 9 0.439 -1.616 -16.983 1.00 33.40 C ATOM 104 C ALA A 9 -0.330 -0.497 -17.676 1.00 52.32 C ATOM 105 O ALA A 9 -0.076 -0.183 -18.839 1.00 42.11 O ATOM 106 CB ALA A 9 -0.428 -2.862 -16.868 1.00 10.42 C ATOM 0 H ALA A 9 0.655 -1.838 -14.910 1.00 64.12 H new ATOM 0 HA ALA A 9 1.314 -1.850 -17.590 1.00 33.40 H new ATOM 0 HB1 ALA A 9 -0.765 -3.163 -17.860 1.00 10.42 H new ATOM 0 HB2 ALA A 9 0.153 -3.669 -16.422 1.00 10.42 H new ATOM 0 HB3 ALA A 9 -1.293 -2.647 -16.240 1.00 10.42 H new ATOM 112 N VAL A 10 -1.272 0.103 -16.955 1.00 74.41 N ATOM 113 CA VAL A 10 -2.078 1.188 -17.501 1.00 35.00 C ATOM 114 C VAL A 10 -1.242 2.447 -17.700 1.00 13.24 C ATOM 115 O VAL A 10 -1.282 3.070 -18.761 1.00 13.12 O ATOM 116 CB VAL A 10 -3.272 1.517 -16.584 1.00 62.34 C ATOM 117 CG1 VAL A 10 -4.170 2.560 -17.231 1.00 12.23 C ATOM 118 CG2 VAL A 10 -4.056 0.255 -16.258 1.00 61.30 C ATOM 0 H VAL A 10 -1.496 -0.144 -15.991 1.00 74.41 H new ATOM 0 HA VAL A 10 -2.454 0.848 -18.466 1.00 35.00 H new ATOM 0 HB VAL A 10 -2.889 1.931 -15.651 1.00 62.34 H new ATOM 0 HG11 VAL A 10 -5.008 2.780 -16.569 1.00 12.23 H new ATOM 0 HG12 VAL A 10 -3.599 3.471 -17.409 1.00 12.23 H new ATOM 0 HG13 VAL A 10 -4.547 2.177 -18.179 1.00 12.23 H new ATOM 0 HG21 VAL A 10 -4.896 0.506 -15.610 1.00 61.30 H new ATOM 0 HG22 VAL A 10 -4.430 -0.190 -17.180 1.00 61.30 H new ATOM 0 HG23 VAL A 10 -3.405 -0.457 -15.750 1.00 61.30 H new ATOM 128 N ARG A 11 -0.485 2.816 -16.672 1.00 1.22 N ATOM 129 CA ARG A 11 0.361 4.002 -16.733 1.00 10.00 C ATOM 130 C ARG A 11 1.368 3.893 -17.874 1.00 50.22 C ATOM 131 O ARG A 11 1.890 4.900 -18.354 1.00 70.01 O ATOM 132 CB ARG A 11 1.097 4.199 -15.406 1.00 71.43 C ATOM 133 CG ARG A 11 1.639 5.605 -15.213 1.00 14.51 C ATOM 134 CD ARG A 11 1.893 5.908 -13.744 1.00 61.55 C ATOM 135 NE ARG A 11 3.252 5.556 -13.341 1.00 31.01 N ATOM 136 CZ ARG A 11 3.851 6.054 -12.265 1.00 20.21 C ATOM 137 NH1 ARG A 11 3.214 6.920 -11.489 1.00 23.35 N ATOM 138 NH2 ARG A 11 5.090 5.685 -11.963 1.00 55.23 N ATOM 0 H ARG A 11 -0.440 2.311 -15.787 1.00 1.22 H new ATOM 0 HA ARG A 11 -0.279 4.865 -16.917 1.00 10.00 H new ATOM 0 HB2 ARG A 11 0.419 3.965 -14.586 1.00 71.43 H new ATOM 0 HB3 ARG A 11 1.923 3.490 -15.349 1.00 71.43 H new ATOM 0 HG2 ARG A 11 2.566 5.719 -15.775 1.00 14.51 H new ATOM 0 HG3 ARG A 11 0.930 6.328 -15.617 1.00 14.51 H new ATOM 0 HD2 ARG A 11 1.722 6.968 -13.558 1.00 61.55 H new ATOM 0 HD3 ARG A 11 1.179 5.358 -13.131 1.00 61.55 H new ATOM 0 HE ARG A 11 3.769 4.892 -13.917 1.00 31.01 H new ATOM 0 HH11 ARG A 11 2.262 7.205 -11.718 1.00 23.35 H new ATOM 0 HH12 ARG A 11 3.676 7.301 -10.663 1.00 23.35 H new ATOM 0 HH21 ARG A 11 5.583 5.019 -12.557 1.00 55.23 H new ATOM 0 HH22 ARG A 11 5.549 6.068 -11.137 1.00 55.23 H new ATOM 152 N CYS A 12 1.637 2.665 -18.304 1.00 72.11 N ATOM 153 CA CYS A 12 2.581 2.423 -19.388 1.00 4.12 C ATOM 154 C CYS A 12 1.888 2.513 -20.744 1.00 71.31 C ATOM 155 O CYS A 12 2.347 3.219 -21.643 1.00 55.10 O ATOM 156 CB CYS A 12 3.234 1.049 -19.226 1.00 62.13 C ATOM 157 SG CYS A 12 4.541 0.991 -17.958 1.00 73.32 S ATOM 0 H CYS A 12 1.214 1.821 -17.918 1.00 72.11 H new ATOM 0 HA CYS A 12 3.352 3.192 -19.343 1.00 4.12 H new ATOM 0 HB2 CYS A 12 2.464 0.320 -18.972 1.00 62.13 H new ATOM 0 HB3 CYS A 12 3.658 0.745 -20.183 1.00 62.13 H new ATOM 0 HG CYS A 12 4.452 -0.123 -17.294 1.00 73.32 H new ATOM 162 N LEU A 13 0.780 1.793 -20.885 1.00 24.34 N ATOM 163 CA LEU A 13 0.022 1.790 -22.131 1.00 2.41 C ATOM 164 C LEU A 13 -0.514 3.184 -22.445 1.00 23.52 C ATOM 165 O LEU A 13 -0.751 3.521 -23.604 1.00 41.40 O ATOM 166 CB LEU A 13 -1.135 0.794 -22.045 1.00 30.30 C ATOM 167 CG LEU A 13 -2.487 1.370 -21.624 1.00 33.03 C ATOM 168 CD1 LEU A 13 -3.265 1.850 -22.839 1.00 42.42 C ATOM 169 CD2 LEU A 13 -3.290 0.335 -20.850 1.00 33.25 C ATOM 0 H LEU A 13 0.387 1.204 -20.151 1.00 24.34 H new ATOM 0 HA LEU A 13 0.693 1.489 -22.935 1.00 2.41 H new ATOM 0 HB2 LEU A 13 -1.252 0.319 -23.019 1.00 30.30 H new ATOM 0 HB3 LEU A 13 -0.861 0.010 -21.339 1.00 30.30 H new ATOM 0 HG LEU A 13 -2.308 2.225 -20.972 1.00 33.03 H new ATOM 0 HD11 LEU A 13 -4.224 2.257 -22.519 1.00 42.42 H new ATOM 0 HD12 LEU A 13 -2.696 2.625 -23.353 1.00 42.42 H new ATOM 0 HD13 LEU A 13 -3.433 1.013 -23.517 1.00 42.42 H new ATOM 0 HD21 LEU A 13 -4.249 0.762 -20.558 1.00 33.25 H new ATOM 0 HD22 LEU A 13 -3.458 -0.539 -21.479 1.00 33.25 H new ATOM 0 HD23 LEU A 13 -2.738 0.039 -19.958 1.00 33.25 H new ATOM 181 N ALA A 14 -0.700 3.989 -21.404 1.00 32.51 N ATOM 182 CA ALA A 14 -1.204 5.346 -21.569 1.00 3.41 C ATOM 183 C ALA A 14 -0.087 6.300 -21.980 1.00 21.12 C ATOM 184 O ALA A 14 -0.341 7.348 -22.573 1.00 21.03 O ATOM 185 CB ALA A 14 -1.863 5.825 -20.284 1.00 24.24 C ATOM 0 H ALA A 14 -0.509 3.724 -20.438 1.00 32.51 H new ATOM 0 HA ALA A 14 -1.949 5.336 -22.364 1.00 3.41 H new ATOM 0 HB1 ALA A 14 -2.235 6.840 -20.422 1.00 24.24 H new ATOM 0 HB2 ALA A 14 -2.694 5.165 -20.033 1.00 24.24 H new ATOM 0 HB3 ALA A 14 -1.133 5.813 -19.474 1.00 24.24 H new ATOM 191 N GLN A 15 1.149 5.929 -21.660 1.00 52.31 N ATOM 192 CA GLN A 15 2.304 6.754 -21.995 1.00 71.45 C ATOM 193 C GLN A 15 2.909 6.327 -23.329 1.00 34.41 C ATOM 194 O GLN A 15 4.052 6.662 -23.639 1.00 20.24 O ATOM 195 CB GLN A 15 3.359 6.664 -20.891 1.00 72.14 C ATOM 196 CG GLN A 15 3.486 7.935 -20.067 1.00 22.20 C ATOM 197 CD GLN A 15 4.738 7.952 -19.211 1.00 55.44 C ATOM 198 OE1 GLN A 15 5.851 7.809 -19.717 1.00 2.30 O ATOM 199 NE2 GLN A 15 4.561 8.129 -17.907 1.00 71.42 N ATOM 0 H GLN A 15 1.376 5.064 -21.170 1.00 52.31 H new ATOM 0 HA GLN A 15 1.968 7.787 -22.083 1.00 71.45 H new ATOM 0 HB2 GLN A 15 3.110 5.835 -20.229 1.00 72.14 H new ATOM 0 HB3 GLN A 15 4.325 6.434 -21.341 1.00 72.14 H new ATOM 0 HG2 GLN A 15 3.495 8.797 -20.734 1.00 22.20 H new ATOM 0 HG3 GLN A 15 2.610 8.037 -19.426 1.00 22.20 H new ATOM 0 HE21 GLN A 15 3.620 8.243 -17.531 1.00 71.42 H new ATOM 0 HE22 GLN A 15 5.366 8.151 -17.281 1.00 71.42 H new ATOM 208 N ARG A 16 2.134 5.585 -24.114 1.00 0.01 N ATOM 209 CA ARG A 16 2.594 5.111 -25.413 1.00 63.24 C ATOM 210 C ARG A 16 3.782 4.166 -25.258 1.00 22.12 C ATOM 211 O ARG A 16 4.825 4.356 -25.884 1.00 60.41 O ATOM 212 CB ARG A 16 2.982 6.293 -26.303 1.00 44.03 C ATOM 213 CG ARG A 16 1.939 7.398 -26.338 1.00 22.14 C ATOM 214 CD ARG A 16 1.493 7.699 -27.760 1.00 3.22 C ATOM 215 NE ARG A 16 0.135 8.233 -27.806 1.00 74.31 N ATOM 216 CZ ARG A 16 -0.175 9.485 -27.488 1.00 25.33 C ATOM 217 NH1 ARG A 16 0.774 10.328 -27.102 1.00 74.32 N ATOM 218 NH2 ARG A 16 -1.434 9.896 -27.555 1.00 33.01 N ATOM 0 H ARG A 16 1.185 5.300 -23.873 1.00 0.01 H new ATOM 0 HA ARG A 16 1.776 4.565 -25.882 1.00 63.24 H new ATOM 0 HB2 ARG A 16 3.926 6.708 -25.950 1.00 44.03 H new ATOM 0 HB3 ARG A 16 3.151 5.933 -27.318 1.00 44.03 H new ATOM 0 HG2 ARG A 16 1.077 7.105 -25.740 1.00 22.14 H new ATOM 0 HG3 ARG A 16 2.349 8.301 -25.885 1.00 22.14 H new ATOM 0 HD2 ARG A 16 2.180 8.415 -28.211 1.00 3.22 H new ATOM 0 HD3 ARG A 16 1.545 6.788 -28.357 1.00 3.22 H new ATOM 0 HE ARG A 16 -0.618 7.610 -28.099 1.00 74.31 H new ATOM 0 HH11 ARG A 16 1.743 10.015 -27.049 1.00 74.32 H new ATOM 0 HH12 ARG A 16 0.534 11.289 -26.858 1.00 74.32 H new ATOM 0 HH21 ARG A 16 -2.166 9.250 -27.851 1.00 33.01 H new ATOM 0 HH22 ARG A 16 -1.670 10.858 -27.310 1.00 33.01 H new ATOM 232 N ARG A 17 3.617 3.149 -24.419 1.00 34.42 N ATOM 233 CA ARG A 17 4.676 2.175 -24.180 1.00 15.44 C ATOM 234 C ARG A 17 4.136 0.751 -24.273 1.00 42.14 C ATOM 235 O ARG A 17 4.789 -0.201 -23.846 1.00 30.22 O ATOM 236 CB ARG A 17 5.306 2.404 -22.805 1.00 22.23 C ATOM 237 CG ARG A 17 5.627 3.861 -22.516 1.00 44.24 C ATOM 238 CD ARG A 17 6.637 4.416 -23.509 1.00 61.10 C ATOM 239 NE ARG A 17 7.773 5.045 -22.840 1.00 52.35 N ATOM 240 CZ ARG A 17 8.913 5.345 -23.453 1.00 74.14 C ATOM 241 NH1 ARG A 17 9.067 5.074 -24.742 1.00 43.21 N ATOM 242 NH2 ARG A 17 9.901 5.917 -22.777 1.00 74.01 N ATOM 0 H ARG A 17 2.760 2.978 -23.893 1.00 34.42 H new ATOM 0 HA ARG A 17 5.438 2.307 -24.948 1.00 15.44 H new ATOM 0 HB2 ARG A 17 4.628 2.031 -22.038 1.00 22.23 H new ATOM 0 HB3 ARG A 17 6.222 1.818 -22.733 1.00 22.23 H new ATOM 0 HG2 ARG A 17 4.712 4.452 -22.558 1.00 44.24 H new ATOM 0 HG3 ARG A 17 6.021 3.954 -21.504 1.00 44.24 H new ATOM 0 HD2 ARG A 17 6.995 3.611 -24.151 1.00 61.10 H new ATOM 0 HD3 ARG A 17 6.148 5.145 -24.155 1.00 61.10 H new ATOM 0 HE ARG A 17 7.686 5.266 -21.848 1.00 52.35 H new ATOM 0 HH11 ARG A 17 8.309 4.634 -25.265 1.00 43.21 H new ATOM 0 HH12 ARG A 17 9.943 5.305 -25.211 1.00 43.21 H new ATOM 0 HH21 ARG A 17 9.786 6.127 -21.785 1.00 74.01 H new ATOM 0 HH22 ARG A 17 10.776 6.147 -23.249 1.00 74.01 H new ATOM 256 N LYS A 18 2.940 0.613 -24.835 1.00 61.23 N ATOM 257 CA LYS A 18 2.312 -0.694 -24.987 1.00 31.33 C ATOM 258 C LYS A 18 2.292 -1.445 -23.659 1.00 73.32 C ATOM 259 O LYS A 18 2.335 -2.674 -23.630 1.00 23.44 O ATOM 260 CB LYS A 18 3.053 -1.520 -26.041 1.00 31.12 C ATOM 261 CG LYS A 18 2.134 -2.352 -26.919 1.00 14.35 C ATOM 262 CD LYS A 18 1.792 -1.629 -28.211 1.00 25.11 C ATOM 263 CE LYS A 18 2.672 -2.097 -29.360 1.00 60.21 C ATOM 264 NZ LYS A 18 3.934 -1.311 -29.449 1.00 31.34 N ATOM 0 H LYS A 18 2.386 1.391 -25.193 1.00 61.23 H new ATOM 0 HA LYS A 18 1.283 -0.539 -25.313 1.00 31.33 H new ATOM 0 HB2 LYS A 18 3.636 -0.849 -26.672 1.00 31.12 H new ATOM 0 HB3 LYS A 18 3.760 -2.181 -25.541 1.00 31.12 H new ATOM 0 HG2 LYS A 18 2.613 -3.304 -27.149 1.00 14.35 H new ATOM 0 HG3 LYS A 18 1.217 -2.580 -26.375 1.00 14.35 H new ATOM 0 HD2 LYS A 18 0.745 -1.801 -28.460 1.00 25.11 H new ATOM 0 HD3 LYS A 18 1.914 -0.555 -28.072 1.00 25.11 H new ATOM 0 HE2 LYS A 18 2.910 -3.152 -29.228 1.00 60.21 H new ATOM 0 HE3 LYS A 18 2.123 -2.009 -30.297 1.00 60.21 H new ATOM 0 HZ1 LYS A 18 4.490 -1.638 -30.265 1.00 31.34 H new ATOM 0 HZ2 LYS A 18 3.707 -0.303 -29.566 1.00 31.34 H new ATOM 0 HZ3 LYS A 18 4.487 -1.443 -28.578 1.00 31.34 H new ATOM 278 N GLY A 19 2.224 -0.697 -22.562 1.00 31.20 N ATOM 279 CA GLY A 19 2.198 -1.310 -21.247 1.00 34.12 C ATOM 280 C GLY A 19 3.582 -1.674 -20.749 1.00 3.32 C ATOM 281 O GLY A 19 4.569 -1.513 -21.465 1.00 64.03 O ATOM 0 H GLY A 19 2.186 0.322 -22.561 1.00 31.20 H new ATOM 0 HA2 GLY A 19 1.729 -0.626 -20.540 1.00 34.12 H new ATOM 0 HA3 GLY A 19 1.580 -2.207 -21.280 1.00 34.12 H new ATOM 285 N GLY A 20 3.656 -2.164 -19.515 1.00 62.31 N ATOM 286 CA GLY A 20 4.935 -2.542 -18.942 1.00 70.04 C ATOM 287 C GLY A 20 4.806 -3.652 -17.918 1.00 63.02 C ATOM 288 O GLY A 20 3.887 -4.468 -17.987 1.00 55.41 O ATOM 0 H GLY A 20 2.853 -2.306 -18.902 1.00 62.31 H new ATOM 0 HA2 GLY A 20 5.606 -2.863 -19.739 1.00 70.04 H new ATOM 0 HA3 GLY A 20 5.391 -1.670 -18.473 1.00 70.04 H new ATOM 292 N LYS A 21 5.732 -3.686 -16.965 1.00 54.32 N ATOM 293 CA LYS A 21 5.719 -4.704 -15.922 1.00 1.14 C ATOM 294 C LYS A 21 6.454 -4.217 -14.677 1.00 42.41 C ATOM 295 O LYS A 21 7.153 -3.204 -14.713 1.00 44.44 O ATOM 296 CB LYS A 21 6.361 -5.996 -16.433 1.00 41.40 C ATOM 297 CG LYS A 21 7.757 -5.798 -16.999 1.00 73.51 C ATOM 298 CD LYS A 21 7.860 -6.319 -18.423 1.00 33.32 C ATOM 299 CE LYS A 21 8.213 -7.798 -18.451 1.00 61.40 C ATOM 300 NZ LYS A 21 9.367 -8.076 -19.351 1.00 12.12 N ATOM 0 H LYS A 21 6.501 -3.020 -16.894 1.00 54.32 H new ATOM 0 HA LYS A 21 4.681 -4.902 -15.656 1.00 1.14 H new ATOM 0 HB2 LYS A 21 6.408 -6.716 -15.616 1.00 41.40 H new ATOM 0 HB3 LYS A 21 5.723 -6.429 -17.204 1.00 41.40 H new ATOM 0 HG2 LYS A 21 8.012 -4.738 -16.979 1.00 73.51 H new ATOM 0 HG3 LYS A 21 8.483 -6.312 -16.369 1.00 73.51 H new ATOM 0 HD2 LYS A 21 6.913 -6.160 -18.939 1.00 33.32 H new ATOM 0 HD3 LYS A 21 8.617 -5.753 -18.965 1.00 33.32 H new ATOM 0 HE2 LYS A 21 8.451 -8.134 -17.442 1.00 61.40 H new ATOM 0 HE3 LYS A 21 7.348 -8.372 -18.782 1.00 61.40 H new ATOM 0 HZ1 LYS A 21 9.576 -9.095 -19.342 1.00 12.12 H new ATOM 0 HZ2 LYS A 21 9.131 -7.779 -20.319 1.00 12.12 H new ATOM 0 HZ3 LYS A 21 10.200 -7.549 -19.020 1.00 12.12 H new ATOM 314 N CYS A 22 6.293 -4.945 -13.577 1.00 51.52 N ATOM 315 CA CYS A 22 6.942 -4.588 -12.321 1.00 53.54 C ATOM 316 C CYS A 22 8.314 -5.247 -12.211 1.00 55.32 C ATOM 317 O CYS A 22 8.488 -6.409 -12.579 1.00 41.42 O ATOM 318 CB CYS A 22 6.068 -5.002 -11.136 1.00 31.01 C ATOM 319 SG CYS A 22 6.474 -4.148 -9.579 1.00 32.34 S ATOM 0 H CYS A 22 5.718 -5.786 -13.530 1.00 51.52 H new ATOM 0 HA CYS A 22 7.076 -3.506 -12.304 1.00 53.54 H new ATOM 0 HB2 CYS A 22 5.024 -4.808 -11.383 1.00 31.01 H new ATOM 0 HB3 CYS A 22 6.165 -6.077 -10.984 1.00 31.01 H new ATOM 0 HG CYS A 22 5.680 -4.563 -8.637 1.00 32.34 H new