USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 172 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 9 LYS NZ :NH3+ -133:sc= 0.352 (180deg=0.0445) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -4.455 -4.287 2.026 1.00 0.00 N ATOM 18 CA CYS A 2 -4.521 -2.928 1.547 1.00 0.00 C ATOM 19 C CYS A 2 -4.119 -1.938 2.630 1.00 0.00 C ATOM 20 O CYS A 2 -4.394 -2.139 3.819 1.00 0.00 O ATOM 21 CB CYS A 2 -5.931 -2.583 1.031 1.00 0.00 C ATOM 22 SG CYS A 2 -6.525 -3.563 -0.401 1.00 0.00 S ATOM 0 HA CYS A 2 -3.815 -2.849 0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.638 -2.710 1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.948 -1.528 0.756 1.00 0.00 H new ATOM 27 N VAL A 3 -3.437 -0.904 2.223 1.00 0.00 N ATOM 28 CA VAL A 3 -3.080 0.196 3.074 1.00 0.00 C ATOM 29 C VAL A 3 -3.487 1.473 2.365 1.00 0.00 C ATOM 30 O VAL A 3 -3.391 1.571 1.139 1.00 0.00 O ATOM 31 CB VAL A 3 -1.555 0.238 3.456 1.00 0.00 C ATOM 32 CG1 VAL A 3 -1.155 -0.977 4.264 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.666 0.362 2.234 1.00 0.00 C ATOM 0 H VAL A 3 -3.105 -0.801 1.264 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.605 0.077 4.022 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.413 1.128 4.069 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.095 -0.917 4.511 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.741 -1.012 5.183 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.341 -1.879 3.681 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.378 0.387 2.545 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.829 -0.493 1.578 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.908 1.281 1.700 1.00 0.00 H new ATOM 43 N GLU A 4 -3.997 2.398 3.093 1.00 0.00 N ATOM 44 CA GLU A 4 -4.434 3.639 2.531 1.00 0.00 C ATOM 45 C GLU A 4 -3.552 4.749 3.010 1.00 0.00 C ATOM 46 O GLU A 4 -3.620 5.165 4.169 1.00 0.00 O ATOM 47 CB GLU A 4 -5.887 3.880 2.876 1.00 0.00 C ATOM 48 CG GLU A 4 -6.823 2.920 2.175 1.00 0.00 C ATOM 49 CD GLU A 4 -8.232 3.011 2.665 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.833 4.097 2.603 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.779 1.986 3.092 1.00 0.00 O ATOM 0 H GLU A 4 -4.127 2.323 4.102 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.358 3.600 1.444 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.020 3.788 3.954 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.155 4.902 2.608 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.804 3.120 1.104 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.461 1.901 2.315 1.00 0.00 H new ATOM 58 N CYS A 5 -2.719 5.215 2.135 1.00 0.00 N ATOM 59 CA CYS A 5 -1.757 6.216 2.477 1.00 0.00 C ATOM 60 C CYS A 5 -2.149 7.529 1.843 1.00 0.00 C ATOM 61 O CYS A 5 -2.039 7.692 0.638 1.00 0.00 O ATOM 62 CB CYS A 5 -0.362 5.786 2.016 1.00 0.00 C ATOM 63 SG CYS A 5 0.975 6.920 2.511 1.00 0.00 S ATOM 0 H CYS A 5 -2.686 4.912 1.161 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.733 6.342 3.559 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.149 4.795 2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.363 5.697 0.930 1.00 0.00 H new ATOM 92 N VAL A 8 -4.335 7.417 -1.113 1.00 0.00 N ATOM 93 CA VAL A 8 -3.785 6.475 -2.063 1.00 0.00 C ATOM 94 C VAL A 8 -4.107 5.058 -1.604 1.00 0.00 C ATOM 95 O VAL A 8 -3.709 4.629 -0.504 1.00 0.00 O ATOM 96 CB VAL A 8 -2.248 6.651 -2.260 1.00 0.00 C ATOM 97 CG1 VAL A 8 -1.713 5.678 -3.305 1.00 0.00 C ATOM 98 CG2 VAL A 8 -1.919 8.085 -2.662 1.00 0.00 C ATOM 0 HA VAL A 8 -4.244 6.668 -3.032 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.763 6.432 -1.309 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.639 5.823 -3.421 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.908 4.655 -2.983 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.209 5.859 -4.258 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.842 8.188 -2.795 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.424 8.326 -3.597 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.255 8.768 -1.882 1.00 0.00 H new ATOM 108 N LYS A 9 -4.855 4.372 -2.422 1.00 0.00 N ATOM 109 CA LYS A 9 -5.310 3.031 -2.158 1.00 0.00 C ATOM 110 C LYS A 9 -4.226 2.060 -2.601 1.00 0.00 C ATOM 111 O LYS A 9 -4.044 1.822 -3.793 1.00 0.00 O ATOM 112 CB LYS A 9 -6.592 2.787 -2.970 1.00 0.00 C ATOM 113 CG LYS A 9 -7.417 1.563 -2.585 1.00 0.00 C ATOM 114 CD LYS A 9 -8.016 1.729 -1.200 1.00 0.00 C ATOM 115 CE LYS A 9 -9.149 0.745 -0.946 1.00 0.00 C ATOM 116 NZ LYS A 9 -8.716 -0.663 -0.910 1.00 0.00 N ATOM 0 H LYS A 9 -5.176 4.739 -3.318 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.516 2.889 -1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.226 3.669 -2.880 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.319 2.698 -4.021 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.213 1.411 -3.314 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.788 0.673 -2.610 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.238 1.588 -0.450 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.388 2.747 -1.086 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.627 0.993 0.002 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.903 0.864 -1.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.357 -1.238 -1.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.748 -0.738 -1.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.737 -1.008 0.071 1.00 0.00 H new ATOM 130 N VAL A 10 -3.481 1.546 -1.670 1.00 0.00 N ATOM 131 CA VAL A 10 -2.407 0.640 -1.985 1.00 0.00 C ATOM 132 C VAL A 10 -2.786 -0.774 -1.587 1.00 0.00 C ATOM 133 O VAL A 10 -2.915 -1.077 -0.408 1.00 0.00 O ATOM 134 CB VAL A 10 -1.099 1.047 -1.266 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.026 0.087 -1.597 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.705 2.472 -1.619 1.00 0.00 C ATOM 0 H VAL A 10 -3.595 1.738 -0.675 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.236 0.685 -3.061 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.282 0.999 -0.193 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.933 0.397 -1.078 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.248 -0.919 -1.279 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.203 0.091 -2.672 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.218 2.733 -1.101 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.551 2.551 -2.695 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.498 3.155 -1.315 1.00 0.00 H new ATOM 146 N CYS A 11 -2.996 -1.616 -2.554 1.00 0.00 N ATOM 147 CA CYS A 11 -3.322 -2.993 -2.288 1.00 0.00 C ATOM 148 C CYS A 11 -2.231 -3.909 -2.809 1.00 0.00 C ATOM 149 O CYS A 11 -1.679 -3.686 -3.904 1.00 0.00 O ATOM 150 CB CYS A 11 -4.704 -3.351 -2.838 1.00 0.00 C ATOM 151 SG CYS A 11 -6.067 -2.426 -2.029 1.00 0.00 S ATOM 0 H CYS A 11 -2.948 -1.375 -3.544 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.373 -3.137 -1.209 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.724 -3.151 -3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.873 -4.420 -2.710 1.00 0.00 H new ATOM 156 N ARG A 12 -1.892 -4.895 -2.007 1.00 0.00 N ATOM 157 CA ARG A 12 -0.823 -5.830 -2.272 1.00 0.00 C ATOM 158 C ARG A 12 -0.992 -6.974 -1.264 1.00 0.00 C ATOM 159 O ARG A 12 -1.329 -6.700 -0.099 1.00 0.00 O ATOM 160 CB ARG A 12 0.516 -5.129 -1.997 1.00 0.00 C ATOM 161 CG ARG A 12 1.749 -5.834 -2.514 1.00 0.00 C ATOM 162 CD ARG A 12 1.817 -5.779 -4.018 1.00 0.00 C ATOM 163 NE ARG A 12 3.046 -6.369 -4.540 1.00 0.00 N ATOM 164 CZ ARG A 12 3.582 -6.071 -5.730 1.00 0.00 C ATOM 165 NH1 ARG A 12 3.062 -5.091 -6.487 1.00 0.00 N ATOM 166 NH2 ARG A 12 4.657 -6.716 -6.141 1.00 0.00 N ATOM 0 H ARG A 12 -2.370 -5.073 -1.123 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.845 -6.191 -3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.479 -4.133 -2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.621 -4.998 -0.920 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.640 -5.372 -2.090 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.742 -6.873 -2.185 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.958 -6.303 -4.437 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.748 -4.741 -4.345 1.00 0.00 H new ATOM 0 HE ARG A 12 3.529 -7.054 -3.959 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.252 -4.567 -6.157 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.477 -4.871 -7.392 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.075 -7.437 -5.553 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.070 -6.494 -7.047 1.00 0.00 H new ATOM 180 N PRO A 13 -0.805 -8.249 -1.675 1.00 0.00 N ATOM 181 CA PRO A 13 -0.927 -9.403 -0.765 1.00 0.00 C ATOM 182 C PRO A 13 -0.047 -9.248 0.481 1.00 0.00 C ATOM 183 O PRO A 13 -0.549 -9.253 1.610 1.00 0.00 O ATOM 184 CB PRO A 13 -0.467 -10.591 -1.611 1.00 0.00 C ATOM 185 CG PRO A 13 -0.707 -10.169 -3.016 1.00 0.00 C ATOM 186 CD PRO A 13 -0.494 -8.679 -3.054 1.00 0.00 C ATOM 0 HA PRO A 13 -1.943 -9.516 -0.386 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.586 -10.815 -1.439 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.029 -11.492 -1.367 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.023 -10.677 -3.696 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.719 -10.425 -3.331 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.530 -8.427 -3.331 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.149 -8.199 -3.781 1.00 0.00 H new ATOM 194 N ASP A 14 1.241 -9.062 0.278 1.00 0.00 N ATOM 195 CA ASP A 14 2.149 -8.847 1.395 1.00 0.00 C ATOM 196 C ASP A 14 1.999 -7.452 1.910 1.00 0.00 C ATOM 197 O ASP A 14 2.104 -6.490 1.138 1.00 0.00 O ATOM 198 CB ASP A 14 3.624 -9.075 1.030 1.00 0.00 C ATOM 199 CG ASP A 14 4.019 -10.517 0.943 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.884 -11.116 -0.128 1.00 0.00 O ATOM 201 OD2 ASP A 14 4.511 -11.076 1.955 1.00 0.00 O ATOM 0 H ASP A 14 1.684 -9.055 -0.641 1.00 0.00 H new ATOM 0 HA ASP A 14 1.878 -9.580 2.155 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.828 -8.596 0.073 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.251 -8.582 1.773 1.00 0.00 H new ATOM 206 N PRO A 15 1.771 -7.291 3.215 1.00 0.00 N ATOM 207 CA PRO A 15 1.627 -5.978 3.819 1.00 0.00 C ATOM 208 C PRO A 15 2.934 -5.199 3.746 1.00 0.00 C ATOM 209 O PRO A 15 2.936 -3.983 3.656 1.00 0.00 O ATOM 210 CB PRO A 15 1.246 -6.280 5.267 1.00 0.00 C ATOM 211 CG PRO A 15 1.775 -7.645 5.513 1.00 0.00 C ATOM 212 CD PRO A 15 1.625 -8.374 4.213 1.00 0.00 C ATOM 0 HA PRO A 15 0.886 -5.360 3.312 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.685 -5.555 5.952 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.166 -6.241 5.410 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.819 -7.611 5.825 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.220 -8.143 6.308 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.387 -9.144 4.090 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.657 -8.869 4.135 1.00 0.00 H new ATOM 220 N GLU A 16 4.042 -5.923 3.720 1.00 0.00 N ATOM 221 CA GLU A 16 5.344 -5.310 3.628 1.00 0.00 C ATOM 222 C GLU A 16 5.585 -4.763 2.244 1.00 0.00 C ATOM 223 O GLU A 16 6.168 -3.688 2.091 1.00 0.00 O ATOM 224 CB GLU A 16 6.435 -6.275 4.063 1.00 0.00 C ATOM 225 CG GLU A 16 6.265 -6.731 5.501 1.00 0.00 C ATOM 226 CD GLU A 16 6.218 -5.570 6.466 1.00 0.00 C ATOM 227 OE1 GLU A 16 7.217 -5.308 7.153 1.00 0.00 O ATOM 228 OE2 GLU A 16 5.181 -4.887 6.557 1.00 0.00 O ATOM 0 H GLU A 16 4.058 -6.942 3.762 1.00 0.00 H new ATOM 0 HA GLU A 16 5.375 -4.465 4.316 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.430 -7.145 3.406 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.407 -5.795 3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.347 -7.312 5.590 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.089 -7.392 5.771 1.00 0.00 H new ATOM 235 N GLU A 17 5.097 -5.469 1.232 1.00 0.00 N ATOM 236 CA GLU A 17 5.186 -4.970 -0.125 1.00 0.00 C ATOM 237 C GLU A 17 4.218 -3.808 -0.299 1.00 0.00 C ATOM 238 O GLU A 17 4.490 -2.868 -1.053 1.00 0.00 O ATOM 239 CB GLU A 17 4.898 -6.046 -1.168 1.00 0.00 C ATOM 240 CG GLU A 17 5.866 -7.201 -1.196 1.00 0.00 C ATOM 241 CD GLU A 17 5.683 -8.065 -2.426 1.00 0.00 C ATOM 242 OE1 GLU A 17 6.658 -8.708 -2.864 1.00 0.00 O ATOM 243 OE2 GLU A 17 4.564 -8.089 -3.003 1.00 0.00 O ATOM 0 H GLU A 17 4.642 -6.377 1.327 1.00 0.00 H new ATOM 0 HA GLU A 17 6.212 -4.639 -0.286 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.897 -6.439 -0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.889 -5.579 -2.153 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.887 -6.819 -1.170 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.730 -7.810 -0.302 1.00 0.00 H new ATOM 250 N ALA A 18 3.089 -3.879 0.409 1.00 0.00 N ATOM 251 CA ALA A 18 2.102 -2.811 0.414 1.00 0.00 C ATOM 252 C ALA A 18 2.711 -1.552 0.999 1.00 0.00 C ATOM 253 O ALA A 18 2.689 -0.504 0.370 1.00 0.00 O ATOM 254 CB ALA A 18 0.859 -3.213 1.202 1.00 0.00 C ATOM 0 H ALA A 18 2.839 -4.678 0.991 1.00 0.00 H new ATOM 0 HA ALA A 18 1.798 -2.619 -0.615 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.139 -2.395 1.188 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.412 -4.098 0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.137 -3.434 2.232 1.00 0.00 H new ATOM 260 N ARG A 19 3.300 -1.678 2.195 1.00 0.00 N ATOM 261 CA ARG A 19 3.946 -0.548 2.852 1.00 0.00 C ATOM 262 C ARG A 19 5.085 -0.020 2.006 1.00 0.00 C ATOM 263 O ARG A 19 5.266 1.175 1.906 1.00 0.00 O ATOM 264 CB ARG A 19 4.471 -0.887 4.260 1.00 0.00 C ATOM 265 CG ARG A 19 3.414 -1.319 5.261 1.00 0.00 C ATOM 266 CD ARG A 19 3.957 -1.293 6.690 1.00 0.00 C ATOM 267 NE ARG A 19 5.124 -2.181 6.912 1.00 0.00 N ATOM 268 CZ ARG A 19 6.221 -1.848 7.627 1.00 0.00 C ATOM 269 NH1 ARG A 19 6.334 -0.639 8.160 1.00 0.00 N ATOM 270 NH2 ARG A 19 7.189 -2.739 7.817 1.00 0.00 N ATOM 0 H ARG A 19 3.340 -2.551 2.721 1.00 0.00 H new ATOM 0 HA ARG A 19 3.177 0.216 2.965 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.211 -1.683 4.172 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.988 -0.013 4.657 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.549 -0.660 5.187 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.070 -2.325 5.019 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.239 -0.271 6.941 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.160 -1.581 7.375 1.00 0.00 H new ATOM 0 HE ARG A 19 5.096 -3.111 6.494 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.590 0.047 8.031 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.165 -0.395 8.699 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.104 -3.676 7.423 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.016 -2.486 8.357 1.00 0.00 H new ATOM 284 N ARG A 20 5.815 -0.930 1.365 1.00 0.00 N ATOM 285 CA ARG A 20 6.957 -0.572 0.519 1.00 0.00 C ATOM 286 C ARG A 20 6.555 0.437 -0.551 1.00 0.00 C ATOM 287 O ARG A 20 7.182 1.503 -0.689 1.00 0.00 O ATOM 288 CB ARG A 20 7.560 -1.814 -0.146 1.00 0.00 C ATOM 289 CG ARG A 20 8.847 -1.543 -0.914 1.00 0.00 C ATOM 290 CD ARG A 20 9.374 -2.804 -1.573 1.00 0.00 C ATOM 291 NE ARG A 20 10.713 -2.609 -2.140 1.00 0.00 N ATOM 292 CZ ARG A 20 11.687 -3.534 -2.151 1.00 0.00 C ATOM 293 NH1 ARG A 20 11.488 -4.743 -1.616 1.00 0.00 N ATOM 294 NH2 ARG A 20 12.867 -3.237 -2.688 1.00 0.00 N ATOM 0 H ARG A 20 5.635 -1.933 1.415 1.00 0.00 H new ATOM 0 HA ARG A 20 7.708 -0.117 1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.757 -2.564 0.620 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.825 -2.241 -0.828 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.666 -0.782 -1.673 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.600 -1.143 -0.235 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.404 -3.610 -0.840 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.688 -3.115 -2.361 1.00 0.00 H new ATOM 0 HE ARG A 20 10.920 -1.702 -2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.588 -4.972 -1.193 1.00 0.00 H new ATOM 0 HH12 ARG A 20 12.236 -5.437 -1.631 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.027 -2.312 -3.088 1.00 0.00 H new ATOM 0 HH22 ARG A 20 13.612 -3.934 -2.700 1.00 0.00 H new ATOM 308 N GLU A 21 5.497 0.129 -1.281 1.00 0.00 N ATOM 309 CA GLU A 21 5.054 1.014 -2.328 1.00 0.00 C ATOM 310 C GLU A 21 4.230 2.177 -1.792 1.00 0.00 C ATOM 311 O GLU A 21 4.220 3.246 -2.386 1.00 0.00 O ATOM 312 CB GLU A 21 4.348 0.282 -3.464 1.00 0.00 C ATOM 313 CG GLU A 21 3.164 -0.564 -3.068 1.00 0.00 C ATOM 314 CD GLU A 21 2.510 -1.193 -4.265 1.00 0.00 C ATOM 315 OE1 GLU A 21 3.098 -2.107 -4.868 1.00 0.00 O ATOM 316 OE2 GLU A 21 1.402 -0.794 -4.641 1.00 0.00 O ATOM 0 H GLU A 21 4.939 -0.717 -1.166 1.00 0.00 H new ATOM 0 HA GLU A 21 5.958 1.443 -2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.015 1.020 -4.194 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.075 -0.357 -3.966 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.487 -1.343 -2.378 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.438 0.051 -2.537 1.00 0.00 H new ATOM 323 N ALA A 22 3.568 1.980 -0.660 1.00 0.00 N ATOM 324 CA ALA A 22 2.819 3.057 -0.020 1.00 0.00 C ATOM 325 C ALA A 22 3.772 4.155 0.393 1.00 0.00 C ATOM 326 O ALA A 22 3.566 5.317 0.078 1.00 0.00 O ATOM 327 CB ALA A 22 2.049 2.551 1.188 1.00 0.00 C ATOM 0 H ALA A 22 3.533 1.088 -0.166 1.00 0.00 H new ATOM 0 HA ALA A 22 2.096 3.448 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.502 3.377 1.643 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.346 1.779 0.874 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.746 2.134 1.915 1.00 0.00 H new ATOM 333 N GLU A 23 4.843 3.765 1.045 1.00 0.00 N ATOM 334 CA GLU A 23 5.870 4.687 1.468 1.00 0.00 C ATOM 335 C GLU A 23 6.580 5.297 0.265 1.00 0.00 C ATOM 336 O GLU A 23 7.001 6.447 0.308 1.00 0.00 O ATOM 337 CB GLU A 23 6.880 3.992 2.368 1.00 0.00 C ATOM 338 CG GLU A 23 6.337 3.525 3.693 1.00 0.00 C ATOM 339 CD GLU A 23 5.729 4.640 4.489 1.00 0.00 C ATOM 340 OE1 GLU A 23 4.558 4.508 4.907 1.00 0.00 O ATOM 341 OE2 GLU A 23 6.397 5.689 4.689 1.00 0.00 O ATOM 0 H GLU A 23 5.027 2.794 1.298 1.00 0.00 H new ATOM 0 HA GLU A 23 5.389 5.486 2.032 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.287 3.132 1.836 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.710 4.674 2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.586 2.753 3.523 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.140 3.067 4.270 1.00 0.00 H new ATOM 348 N GLU A 24 6.696 4.526 -0.807 1.00 0.00 N ATOM 349 CA GLU A 24 7.327 5.013 -2.023 1.00 0.00 C ATOM 350 C GLU A 24 6.448 6.100 -2.649 1.00 0.00 C ATOM 351 O GLU A 24 6.930 7.166 -3.014 1.00 0.00 O ATOM 352 CB GLU A 24 7.546 3.862 -3.016 1.00 0.00 C ATOM 353 CG GLU A 24 8.322 4.245 -4.272 1.00 0.00 C ATOM 354 CD GLU A 24 9.741 4.682 -3.978 1.00 0.00 C ATOM 355 OE1 GLU A 24 10.641 3.805 -3.860 1.00 0.00 O ATOM 356 OE2 GLU A 24 10.003 5.898 -3.882 1.00 0.00 O ATOM 0 H GLU A 24 6.362 3.564 -0.859 1.00 0.00 H new ATOM 0 HA GLU A 24 8.301 5.435 -1.776 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.078 3.058 -2.508 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.575 3.465 -3.312 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.343 3.394 -4.953 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.798 5.051 -4.785 1.00 0.00 H new ATOM 363 N ARG A 25 5.154 5.836 -2.721 1.00 0.00 N ATOM 364 CA ARG A 25 4.198 6.784 -3.283 1.00 0.00 C ATOM 365 C ARG A 25 3.996 7.990 -2.373 1.00 0.00 C ATOM 366 O ARG A 25 3.711 9.091 -2.842 1.00 0.00 O ATOM 367 CB ARG A 25 2.850 6.110 -3.586 1.00 0.00 C ATOM 368 CG ARG A 25 2.882 5.095 -4.726 1.00 0.00 C ATOM 369 CD ARG A 25 3.310 5.752 -6.028 1.00 0.00 C ATOM 370 NE ARG A 25 3.220 4.850 -7.178 1.00 0.00 N ATOM 371 CZ ARG A 25 3.390 5.237 -8.451 1.00 0.00 C ATOM 372 NH1 ARG A 25 3.774 6.485 -8.722 1.00 0.00 N ATOM 373 NH2 ARG A 25 3.221 4.371 -9.441 1.00 0.00 N ATOM 0 H ARG A 25 4.735 4.965 -2.395 1.00 0.00 H new ATOM 0 HA ARG A 25 4.622 7.139 -4.222 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.499 5.610 -2.683 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.120 6.883 -3.827 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.570 4.287 -4.479 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.895 4.648 -4.847 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.686 6.627 -6.210 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.336 6.106 -5.930 1.00 0.00 H new ATOM 0 HE ARG A 25 3.015 3.867 -7.000 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.938 7.145 -7.961 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.903 6.780 -9.690 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.961 3.406 -9.236 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.351 4.670 -10.408 1.00 0.00 H new ATOM 387 N CYS A 26 4.118 7.784 -1.096 1.00 0.00 N ATOM 388 CA CYS A 26 3.975 8.856 -0.143 1.00 0.00 C ATOM 389 C CYS A 26 5.332 9.491 0.185 1.00 0.00 C ATOM 390 O CYS A 26 5.801 10.375 -0.540 1.00 0.00 O ATOM 391 CB CYS A 26 3.252 8.353 1.108 1.00 0.00 C ATOM 392 SG CYS A 26 1.539 7.809 0.785 1.00 0.00 S ATOM 0 H CYS A 26 4.319 6.874 -0.681 1.00 0.00 H new ATOM 0 HA CYS A 26 3.364 9.643 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.815 7.523 1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.239 9.147 1.855 1.00 0.00 H new