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+ -173:sc= 1.21 (180deg=1.02) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -4.873 -4.092 1.777 1.00 0.00 N ATOM 18 CA CYS A 2 -4.907 -2.789 1.176 1.00 0.00 C ATOM 19 C CYS A 2 -4.556 -1.747 2.213 1.00 0.00 C ATOM 20 O CYS A 2 -5.224 -1.626 3.242 1.00 0.00 O ATOM 21 CB CYS A 2 -6.278 -2.497 0.567 1.00 0.00 C ATOM 22 SG CYS A 2 -6.787 -3.660 -0.751 1.00 0.00 S ATOM 0 HA CYS A 2 -4.175 -2.758 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.025 -2.517 1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.273 -1.486 0.160 1.00 0.00 H new ATOM 27 N VAL A 3 -3.486 -1.046 1.975 1.00 0.00 N ATOM 28 CA VAL A 3 -3.044 -0.005 2.859 1.00 0.00 C ATOM 29 C VAL A 3 -3.414 1.341 2.280 1.00 0.00 C ATOM 30 O VAL A 3 -3.575 1.480 1.048 1.00 0.00 O ATOM 31 CB VAL A 3 -1.523 -0.072 3.147 1.00 0.00 C ATOM 32 CG1 VAL A 3 -1.168 -1.375 3.844 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.711 0.093 1.873 1.00 0.00 C ATOM 0 H VAL A 3 -2.891 -1.181 1.157 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.548 -0.149 3.815 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.272 0.756 3.810 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.096 -1.404 4.038 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.709 -1.442 4.788 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.444 -2.215 3.207 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.352 0.041 2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.966 -0.703 1.173 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.935 1.059 1.421 1.00 0.00 H new ATOM 43 N GLU A 4 -3.567 2.307 3.139 1.00 0.00 N ATOM 44 CA GLU A 4 -3.975 3.612 2.740 1.00 0.00 C ATOM 45 C GLU A 4 -3.073 4.664 3.374 1.00 0.00 C ATOM 46 O GLU A 4 -2.652 4.513 4.530 1.00 0.00 O ATOM 47 CB GLU A 4 -5.411 3.844 3.193 1.00 0.00 C ATOM 48 CG GLU A 4 -6.003 5.145 2.710 1.00 0.00 C ATOM 49 CD GLU A 4 -7.311 5.452 3.360 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.294 4.745 3.098 1.00 0.00 O ATOM 51 OE2 GLU A 4 -7.393 6.430 4.121 1.00 0.00 O ATOM 0 H GLU A 4 -3.410 2.205 4.142 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.905 3.692 1.655 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.031 3.021 2.838 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.446 3.823 4.282 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.302 5.956 2.909 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.139 5.100 1.629 1.00 0.00 H new ATOM 58 N CYS A 5 -2.749 5.682 2.617 1.00 0.00 N ATOM 59 CA CYS A 5 -2.038 6.840 3.129 1.00 0.00 C ATOM 60 C CYS A 5 -2.299 8.041 2.251 1.00 0.00 C ATOM 61 O CYS A 5 -1.881 8.056 1.105 1.00 0.00 O ATOM 62 CB CYS A 5 -0.521 6.620 3.234 1.00 0.00 C ATOM 63 SG CYS A 5 0.349 8.122 3.831 1.00 0.00 S ATOM 0 H CYS A 5 -2.969 5.737 1.623 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.416 7.009 4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.321 5.791 3.912 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.127 6.336 2.258 1.00 0.00 H new ATOM 92 N VAL A 8 -3.595 7.481 -1.198 1.00 0.00 N ATOM 93 CA VAL A 8 -2.884 6.366 -1.786 1.00 0.00 C ATOM 94 C VAL A 8 -3.459 5.046 -1.274 1.00 0.00 C ATOM 95 O VAL A 8 -3.495 4.806 -0.062 1.00 0.00 O ATOM 96 CB VAL A 8 -1.361 6.444 -1.471 1.00 0.00 C ATOM 97 CG1 VAL A 8 -0.595 5.295 -2.103 1.00 0.00 C ATOM 98 CG2 VAL A 8 -0.796 7.775 -1.935 1.00 0.00 C ATOM 0 HA VAL A 8 -3.011 6.416 -2.867 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.242 6.362 -0.391 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.464 5.386 -1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -0.976 4.349 -1.719 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.722 5.324 -3.185 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.269 7.817 -1.709 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.943 7.878 -3.010 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.308 8.587 -1.419 1.00 0.00 H new ATOM 108 N LYS A 9 -3.952 4.243 -2.188 1.00 0.00 N ATOM 109 CA LYS A 9 -4.483 2.919 -1.904 1.00 0.00 C ATOM 110 C LYS A 9 -3.569 1.888 -2.544 1.00 0.00 C ATOM 111 O LYS A 9 -3.334 1.930 -3.761 1.00 0.00 O ATOM 112 CB LYS A 9 -5.877 2.763 -2.518 1.00 0.00 C ATOM 113 CG LYS A 9 -6.965 3.661 -1.954 1.00 0.00 C ATOM 114 CD LYS A 9 -7.442 3.214 -0.580 1.00 0.00 C ATOM 115 CE LYS A 9 -8.726 3.949 -0.196 1.00 0.00 C ATOM 116 NZ LYS A 9 -9.324 3.451 1.065 1.00 0.00 N ATOM 0 H LYS A 9 -3.999 4.493 -3.176 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.543 2.781 -0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.802 2.948 -3.589 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.191 1.726 -2.395 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.590 4.682 -1.889 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.811 3.675 -2.641 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.618 2.138 -0.581 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.668 3.409 0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.512 5.013 -0.095 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.452 3.845 -1.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.249 3.902 1.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.447 2.420 1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.696 3.681 1.862 1.00 0.00 H new ATOM 130 N VAL A 10 -3.043 0.995 -1.756 1.00 0.00 N ATOM 131 CA VAL A 10 -2.150 -0.053 -2.261 1.00 0.00 C ATOM 132 C VAL A 10 -2.599 -1.417 -1.752 1.00 0.00 C ATOM 133 O VAL A 10 -2.657 -1.638 -0.548 1.00 0.00 O ATOM 134 CB VAL A 10 -0.670 0.186 -1.832 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.215 -0.967 -2.270 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.140 1.486 -2.411 1.00 0.00 C ATOM 0 H VAL A 10 -3.208 0.957 -0.750 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.202 -0.022 -3.349 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.650 0.251 -0.744 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.242 -0.776 -1.959 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.137 -1.891 -1.811 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.177 -1.063 -3.355 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.894 1.629 -2.097 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.186 1.445 -3.499 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.747 2.318 -2.053 1.00 0.00 H new ATOM 146 N CYS A 11 -2.912 -2.314 -2.651 1.00 0.00 N ATOM 147 CA CYS A 11 -3.343 -3.642 -2.278 1.00 0.00 C ATOM 148 C CYS A 11 -2.291 -4.676 -2.658 1.00 0.00 C ATOM 149 O CYS A 11 -1.977 -4.860 -3.832 1.00 0.00 O ATOM 150 CB CYS A 11 -4.689 -3.973 -2.927 1.00 0.00 C ATOM 151 SG CYS A 11 -6.051 -2.841 -2.459 1.00 0.00 S ATOM 0 H CYS A 11 -2.877 -2.149 -3.657 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.470 -3.670 -1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.571 -3.952 -4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.969 -4.991 -2.656 1.00 0.00 H new ATOM 156 N ARG A 12 -1.730 -5.321 -1.665 1.00 0.00 N ATOM 157 CA ARG A 12 -0.734 -6.359 -1.858 1.00 0.00 C ATOM 158 C ARG A 12 -0.977 -7.490 -0.873 1.00 0.00 C ATOM 159 O ARG A 12 -1.504 -7.250 0.224 1.00 0.00 O ATOM 160 CB ARG A 12 0.689 -5.816 -1.672 1.00 0.00 C ATOM 161 CG ARG A 12 1.187 -4.914 -2.783 1.00 0.00 C ATOM 162 CD ARG A 12 1.368 -5.683 -4.080 1.00 0.00 C ATOM 163 NE ARG A 12 1.924 -4.837 -5.122 1.00 0.00 N ATOM 164 CZ ARG A 12 2.446 -5.247 -6.273 1.00 0.00 C ATOM 165 NH1 ARG A 12 2.553 -6.544 -6.540 1.00 0.00 N ATOM 166 NH2 ARG A 12 2.919 -4.349 -7.129 1.00 0.00 N ATOM 0 H ARG A 12 -1.952 -5.141 -0.686 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.826 -6.727 -2.880 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.730 -5.265 -0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.373 -6.660 -1.577 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.480 -4.099 -2.937 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.135 -4.463 -2.490 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.026 -6.535 -3.911 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.407 -6.082 -4.406 1.00 0.00 H new ATOM 0 HE ARG A 12 1.913 -3.831 -4.954 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.233 -7.233 -5.859 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.955 -6.851 -7.426 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.879 -3.356 -6.900 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.322 -4.652 -8.016 1.00 0.00 H new ATOM 180 N PRO A 13 -0.634 -8.737 -1.253 1.00 0.00 N ATOM 181 CA PRO A 13 -0.777 -9.912 -0.375 1.00 0.00 C ATOM 182 C PRO A 13 0.020 -9.746 0.926 1.00 0.00 C ATOM 183 O PRO A 13 -0.469 -10.062 2.022 1.00 0.00 O ATOM 184 CB PRO A 13 -0.200 -11.061 -1.214 1.00 0.00 C ATOM 185 CG PRO A 13 -0.305 -10.598 -2.618 1.00 0.00 C ATOM 186 CD PRO A 13 -0.112 -9.116 -2.582 1.00 0.00 C ATOM 0 HA PRO A 13 -1.810 -10.076 -0.068 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.835 -11.267 -0.942 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.760 -11.983 -1.059 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.451 -11.074 -3.243 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.276 -10.854 -3.041 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.938 -8.844 -2.694 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.657 -8.620 -3.385 1.00 0.00 H new ATOM 194 N ASP A 14 1.235 -9.264 0.801 1.00 0.00 N ATOM 195 CA ASP A 14 2.067 -8.970 1.953 1.00 0.00 C ATOM 196 C ASP A 14 1.944 -7.521 2.323 1.00 0.00 C ATOM 197 O ASP A 14 1.910 -6.650 1.438 1.00 0.00 O ATOM 198 CB ASP A 14 3.555 -9.260 1.700 1.00 0.00 C ATOM 199 CG ASP A 14 3.918 -10.714 1.718 1.00 0.00 C ATOM 200 OD1 ASP A 14 4.005 -11.332 0.637 1.00 0.00 O ATOM 201 OD2 ASP A 14 4.163 -11.261 2.818 1.00 0.00 O ATOM 0 H ASP A 14 1.676 -9.064 -0.097 1.00 0.00 H new ATOM 0 HA ASP A 14 1.714 -9.618 2.756 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.834 -8.841 0.733 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.146 -8.742 2.455 1.00 0.00 H new ATOM 206 N PRO A 15 1.910 -7.211 3.630 1.00 0.00 N ATOM 207 CA PRO A 15 1.894 -5.827 4.106 1.00 0.00 C ATOM 208 C PRO A 15 3.233 -5.165 3.801 1.00 0.00 C ATOM 209 O PRO A 15 3.350 -3.945 3.778 1.00 0.00 O ATOM 210 CB PRO A 15 1.699 -5.969 5.619 1.00 0.00 C ATOM 211 CG PRO A 15 2.224 -7.321 5.932 1.00 0.00 C ATOM 212 CD PRO A 15 1.867 -8.175 4.755 1.00 0.00 C ATOM 0 HA PRO A 15 1.123 -5.215 3.638 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.241 -5.196 6.164 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.649 -5.877 5.895 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.303 -7.297 6.085 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.781 -7.711 6.848 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.576 -8.991 4.617 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.880 -8.625 4.865 1.00 0.00 H new ATOM 220 N GLU A 16 4.239 -6.008 3.570 1.00 0.00 N ATOM 221 CA GLU A 16 5.560 -5.589 3.182 1.00 0.00 C ATOM 222 C GLU A 16 5.481 -4.838 1.855 1.00 0.00 C ATOM 223 O GLU A 16 5.784 -3.652 1.781 1.00 0.00 O ATOM 224 CB GLU A 16 6.427 -6.840 3.007 1.00 0.00 C ATOM 225 CG GLU A 16 7.862 -6.584 2.615 1.00 0.00 C ATOM 226 CD GLU A 16 8.670 -5.958 3.714 1.00 0.00 C ATOM 227 OE1 GLU A 16 9.387 -6.693 4.430 1.00 0.00 O ATOM 228 OE2 GLU A 16 8.615 -4.746 3.884 1.00 0.00 O ATOM 0 H GLU A 16 4.143 -7.020 3.653 1.00 0.00 H new ATOM 0 HA GLU A 16 5.989 -4.934 3.941 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.418 -7.401 3.941 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.969 -7.476 2.249 1.00 0.00 H new ATOM 0 HG2 GLU A 16 8.326 -7.526 2.322 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.883 -5.933 1.741 1.00 0.00 H new ATOM 235 N GLU A 17 4.974 -5.518 0.839 1.00 0.00 N ATOM 236 CA GLU A 17 4.880 -4.951 -0.493 1.00 0.00 C ATOM 237 C GLU A 17 3.893 -3.806 -0.538 1.00 0.00 C ATOM 238 O GLU A 17 4.104 -2.825 -1.256 1.00 0.00 O ATOM 239 CB GLU A 17 4.539 -6.025 -1.518 1.00 0.00 C ATOM 240 CG GLU A 17 5.667 -7.015 -1.746 1.00 0.00 C ATOM 241 CD GLU A 17 5.325 -8.079 -2.754 1.00 0.00 C ATOM 242 OE1 GLU A 17 4.915 -7.738 -3.885 1.00 0.00 O ATOM 243 OE2 GLU A 17 5.490 -9.289 -2.446 1.00 0.00 O ATOM 0 H GLU A 17 4.619 -6.471 0.915 1.00 0.00 H new ATOM 0 HA GLU A 17 5.857 -4.543 -0.752 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.652 -6.565 -1.187 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.287 -5.547 -2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.553 -6.476 -2.082 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.923 -7.489 -0.799 1.00 0.00 H new ATOM 250 N ALA A 18 2.837 -3.922 0.257 1.00 0.00 N ATOM 251 CA ALA A 18 1.835 -2.883 0.357 1.00 0.00 C ATOM 252 C ALA A 18 2.478 -1.598 0.859 1.00 0.00 C ATOM 253 O ALA A 18 2.362 -0.536 0.233 1.00 0.00 O ATOM 254 CB ALA A 18 0.711 -3.323 1.287 1.00 0.00 C ATOM 0 H ALA A 18 2.657 -4.736 0.845 1.00 0.00 H new ATOM 0 HA ALA A 18 1.408 -2.699 -0.629 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.036 -2.532 1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.248 -4.228 0.895 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.117 -3.523 2.279 1.00 0.00 H new ATOM 260 N ARG A 19 3.210 -1.722 1.956 1.00 0.00 N ATOM 261 CA ARG A 19 3.899 -0.602 2.549 1.00 0.00 C ATOM 262 C ARG A 19 4.891 0.008 1.583 1.00 0.00 C ATOM 263 O ARG A 19 4.919 1.214 1.421 1.00 0.00 O ATOM 264 CB ARG A 19 4.642 -1.016 3.820 1.00 0.00 C ATOM 265 CG ARG A 19 5.479 0.106 4.404 1.00 0.00 C ATOM 266 CD ARG A 19 6.304 -0.343 5.579 1.00 0.00 C ATOM 267 NE ARG A 19 7.230 0.710 5.997 1.00 0.00 N ATOM 268 CZ ARG A 19 7.637 0.929 7.256 1.00 0.00 C ATOM 269 NH1 ARG A 19 7.171 0.171 8.258 1.00 0.00 N ATOM 270 NH2 ARG A 19 8.495 1.911 7.514 1.00 0.00 N ATOM 0 H ARG A 19 3.339 -2.603 2.454 1.00 0.00 H new ATOM 0 HA ARG A 19 3.138 0.137 2.800 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.920 -1.350 4.565 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.287 -1.866 3.598 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.138 0.503 3.632 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.824 0.920 4.714 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.649 -0.608 6.409 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.863 -1.241 5.315 1.00 0.00 H new ATOM 0 HE ARG A 19 7.596 1.328 5.272 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.504 -0.576 8.065 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.483 0.341 9.214 1.00 0.00 H new ATOM 0 HH21 ARG A 19 8.843 2.497 6.755 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.805 2.079 8.471 1.00 0.00 H new ATOM 284 N ARG A 20 5.673 -0.830 0.919 1.00 0.00 N ATOM 285 CA ARG A 20 6.746 -0.336 0.065 1.00 0.00 C ATOM 286 C ARG A 20 6.226 0.495 -1.094 1.00 0.00 C ATOM 287 O ARG A 20 6.814 1.531 -1.424 1.00 0.00 O ATOM 288 CB ARG A 20 7.684 -1.454 -0.403 1.00 0.00 C ATOM 289 CG ARG A 20 8.242 -2.298 0.741 1.00 0.00 C ATOM 290 CD ARG A 20 8.848 -1.445 1.852 1.00 0.00 C ATOM 291 NE ARG A 20 9.207 -2.253 3.020 1.00 0.00 N ATOM 292 CZ ARG A 20 9.763 -1.794 4.139 1.00 0.00 C ATOM 293 NH1 ARG A 20 9.815 -0.490 4.388 1.00 0.00 N ATOM 294 NH2 ARG A 20 10.154 -2.656 5.061 1.00 0.00 N ATOM 0 H ARG A 20 5.588 -1.846 0.953 1.00 0.00 H new ATOM 0 HA ARG A 20 7.344 0.332 0.684 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.147 -2.103 -1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.513 -1.014 -0.958 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.445 -2.916 1.155 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.002 -2.976 0.352 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.735 -0.934 1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.137 -0.674 2.148 1.00 0.00 H new ATOM 0 HE ARG A 20 9.014 -3.253 2.972 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.426 0.173 3.718 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.244 -0.152 5.249 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.028 -3.657 4.910 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.582 -2.321 5.924 1.00 0.00 H new ATOM 308 N GLU A 21 5.116 0.090 -1.682 1.00 0.00 N ATOM 309 CA GLU A 21 4.540 0.877 -2.755 1.00 0.00 C ATOM 310 C GLU A 21 3.876 2.120 -2.192 1.00 0.00 C ATOM 311 O GLU A 21 3.927 3.195 -2.803 1.00 0.00 O ATOM 312 CB GLU A 21 3.530 0.094 -3.568 1.00 0.00 C ATOM 313 CG GLU A 21 4.066 -1.160 -4.204 1.00 0.00 C ATOM 314 CD GLU A 21 3.076 -1.760 -5.150 1.00 0.00 C ATOM 315 OE1 GLU A 21 2.046 -2.269 -4.713 1.00 0.00 O ATOM 316 OE2 GLU A 21 3.325 -1.746 -6.373 1.00 0.00 O ATOM 0 H GLU A 21 4.605 -0.760 -1.442 1.00 0.00 H new ATOM 0 HA GLU A 21 5.358 1.155 -3.419 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.693 -0.172 -2.922 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.135 0.741 -4.351 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.989 -0.933 -4.737 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.316 -1.884 -3.429 1.00 0.00 H new ATOM 323 N ALA A 22 3.269 1.978 -1.021 1.00 0.00 N ATOM 324 CA ALA A 22 2.602 3.083 -0.371 1.00 0.00 C ATOM 325 C ALA A 22 3.587 4.168 0.024 1.00 0.00 C ATOM 326 O ALA A 22 3.391 5.325 -0.315 1.00 0.00 O ATOM 327 CB ALA A 22 1.816 2.615 0.842 1.00 0.00 C ATOM 0 H ALA A 22 3.229 1.100 -0.504 1.00 0.00 H new ATOM 0 HA ALA A 22 1.901 3.506 -1.091 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.326 3.469 1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.064 1.890 0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.494 2.150 1.557 1.00 0.00 H new ATOM 333 N GLU A 23 4.678 3.784 0.681 1.00 0.00 N ATOM 334 CA GLU A 23 5.657 4.742 1.194 1.00 0.00 C ATOM 335 C GLU A 23 6.469 5.414 0.082 1.00 0.00 C ATOM 336 O GLU A 23 7.191 6.384 0.328 1.00 0.00 O ATOM 337 CB GLU A 23 6.574 4.132 2.271 1.00 0.00 C ATOM 338 CG GLU A 23 7.489 3.014 1.800 1.00 0.00 C ATOM 339 CD GLU A 23 8.426 2.559 2.893 1.00 0.00 C ATOM 340 OE1 GLU A 23 8.215 1.492 3.485 1.00 0.00 O ATOM 341 OE2 GLU A 23 9.381 3.289 3.203 1.00 0.00 O ATOM 0 H GLU A 23 4.909 2.809 0.872 1.00 0.00 H new ATOM 0 HA GLU A 23 5.073 5.526 1.677 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.189 4.928 2.691 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.950 3.750 3.079 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.888 2.170 1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.069 3.356 0.943 1.00 0.00 H new ATOM 348 N GLU A 24 6.353 4.903 -1.127 1.00 0.00 N ATOM 349 CA GLU A 24 6.999 5.517 -2.265 1.00 0.00 C ATOM 350 C GLU A 24 6.289 6.841 -2.590 1.00 0.00 C ATOM 351 O GLU A 24 6.925 7.849 -2.917 1.00 0.00 O ATOM 352 CB GLU A 24 6.962 4.576 -3.466 1.00 0.00 C ATOM 353 CG GLU A 24 7.624 5.136 -4.710 1.00 0.00 C ATOM 354 CD GLU A 24 7.534 4.199 -5.875 1.00 0.00 C ATOM 355 OE1 GLU A 24 6.447 4.057 -6.446 1.00 0.00 O ATOM 356 OE2 GLU A 24 8.562 3.601 -6.263 1.00 0.00 O ATOM 0 H GLU A 24 5.817 4.063 -1.345 1.00 0.00 H new ATOM 0 HA GLU A 24 8.044 5.719 -2.029 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.452 3.640 -3.196 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.923 4.338 -3.696 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.155 6.084 -4.973 1.00 0.00 H new ATOM 0 HG3 GLU A 24 8.672 5.347 -4.497 1.00 0.00 H new ATOM 363 N ARG A 25 4.977 6.836 -2.464 1.00 0.00 N ATOM 364 CA ARG A 25 4.176 8.023 -2.718 1.00 0.00 C ATOM 365 C ARG A 25 3.900 8.747 -1.391 1.00 0.00 C ATOM 366 O ARG A 25 3.871 9.970 -1.324 1.00 0.00 O ATOM 367 CB ARG A 25 2.865 7.633 -3.420 1.00 0.00 C ATOM 368 CG ARG A 25 1.969 8.801 -3.845 1.00 0.00 C ATOM 369 CD ARG A 25 2.642 9.725 -4.855 1.00 0.00 C ATOM 370 NE ARG A 25 1.717 10.761 -5.350 1.00 0.00 N ATOM 371 CZ ARG A 25 2.043 12.047 -5.605 1.00 0.00 C ATOM 372 NH1 ARG A 25 3.300 12.465 -5.470 1.00 0.00 N ATOM 373 NH2 ARG A 25 1.113 12.897 -6.032 1.00 0.00 N ATOM 0 H ARG A 25 4.437 6.017 -2.185 1.00 0.00 H new ATOM 0 HA ARG A 25 4.721 8.700 -3.376 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.109 7.045 -4.305 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.295 6.985 -2.753 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.048 8.408 -4.276 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.688 9.377 -2.963 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.507 10.201 -4.393 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.013 9.137 -5.695 1.00 0.00 H new ATOM 0 HE ARG A 25 0.749 10.483 -5.514 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.025 11.813 -5.172 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.538 13.438 -5.665 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.154 12.578 -6.167 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.359 13.868 -6.224 1.00 0.00 H new ATOM 387 N CYS A 26 3.715 7.973 -0.357 1.00 0.00 N ATOM 388 CA CYS A 26 3.487 8.460 0.987 1.00 0.00 C ATOM 389 C CYS A 26 4.803 8.498 1.758 1.00 0.00 C ATOM 390 O CYS A 26 5.189 7.524 2.403 1.00 0.00 O ATOM 391 CB CYS A 26 2.462 7.551 1.699 1.00 0.00 C ATOM 392 SG CYS A 26 2.314 7.806 3.503 1.00 0.00 S ATOM 0 H CYS A 26 3.718 6.955 -0.422 1.00 0.00 H new ATOM 0 HA CYS A 26 3.086 9.473 0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.484 7.709 1.245 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.734 6.511 1.517 1.00 0.00 H new