USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -4.746 -4.063 1.653 1.00 0.00 N ATOM 18 CA CYS A 2 -4.522 -2.752 1.106 1.00 0.00 C ATOM 19 C CYS A 2 -4.092 -1.822 2.209 1.00 0.00 C ATOM 20 O CYS A 2 -4.647 -1.865 3.306 1.00 0.00 O ATOM 21 CB CYS A 2 -5.807 -2.208 0.452 1.00 0.00 C ATOM 22 SG CYS A 2 -6.571 -3.307 -0.798 1.00 0.00 S ATOM 0 HA CYS A 2 -3.744 -2.817 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.539 -2.011 1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.579 -1.252 -0.019 1.00 0.00 H new ATOM 27 N VAL A 3 -3.086 -1.039 1.954 1.00 0.00 N ATOM 28 CA VAL A 3 -2.666 -0.030 2.895 1.00 0.00 C ATOM 29 C VAL A 3 -3.033 1.315 2.316 1.00 0.00 C ATOM 30 O VAL A 3 -2.899 1.531 1.114 1.00 0.00 O ATOM 31 CB VAL A 3 -1.144 -0.096 3.241 1.00 0.00 C ATOM 32 CG1 VAL A 3 -0.796 -1.422 3.903 1.00 0.00 C ATOM 33 CG2 VAL A 3 -0.272 0.127 2.013 1.00 0.00 C ATOM 0 H VAL A 3 -2.534 -1.076 1.097 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.177 -0.203 3.842 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.939 0.712 3.943 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.269 -1.445 4.135 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.370 -1.531 4.823 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.037 -2.241 3.226 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.779 0.073 2.298 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.486 -0.641 1.270 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.483 1.109 1.590 1.00 0.00 H new ATOM 43 N GLU A 4 -3.549 2.178 3.120 1.00 0.00 N ATOM 44 CA GLU A 4 -3.983 3.454 2.638 1.00 0.00 C ATOM 45 C GLU A 4 -3.027 4.525 3.066 1.00 0.00 C ATOM 46 O GLU A 4 -2.817 4.734 4.253 1.00 0.00 O ATOM 47 CB GLU A 4 -5.383 3.757 3.142 1.00 0.00 C ATOM 48 CG GLU A 4 -6.422 2.753 2.689 1.00 0.00 C ATOM 49 CD GLU A 4 -7.753 3.001 3.316 1.00 0.00 C ATOM 50 OE1 GLU A 4 -8.048 2.385 4.358 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.526 3.835 2.808 1.00 0.00 O ATOM 0 H GLU A 4 -3.684 2.028 4.120 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.005 3.428 1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.369 3.786 4.232 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.676 4.750 2.800 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.519 2.797 1.604 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.086 1.747 2.939 1.00 0.00 H new ATOM 58 N CYS A 5 -2.430 5.166 2.115 1.00 0.00 N ATOM 59 CA CYS A 5 -1.545 6.252 2.375 1.00 0.00 C ATOM 60 C CYS A 5 -2.148 7.543 1.846 1.00 0.00 C ATOM 61 O CYS A 5 -2.206 7.773 0.638 1.00 0.00 O ATOM 62 CB CYS A 5 -0.129 5.982 1.812 1.00 0.00 C ATOM 63 SG CYS A 5 -0.043 5.455 0.051 1.00 0.00 S ATOM 0 H CYS A 5 -2.545 4.947 1.125 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.421 6.357 3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.465 6.889 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.342 5.212 2.424 1.00 0.00 H new ATOM 92 N VAL A 8 -4.718 7.216 -0.863 1.00 0.00 N ATOM 93 CA VAL A 8 -4.254 6.286 -1.870 1.00 0.00 C ATOM 94 C VAL A 8 -4.200 4.896 -1.271 1.00 0.00 C ATOM 95 O VAL A 8 -3.444 4.653 -0.342 1.00 0.00 O ATOM 96 CB VAL A 8 -2.854 6.681 -2.426 1.00 0.00 C ATOM 97 CG1 VAL A 8 -2.407 5.725 -3.530 1.00 0.00 C ATOM 98 CG2 VAL A 8 -2.860 8.119 -2.935 1.00 0.00 C ATOM 0 HA VAL A 8 -4.953 6.310 -2.706 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.139 6.607 -1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.426 6.027 -3.898 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.349 4.712 -3.132 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.126 5.753 -4.349 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.872 8.373 -3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.596 8.220 -3.733 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -3.116 8.793 -2.118 1.00 0.00 H new ATOM 108 N LYS A 9 -5.028 4.002 -1.752 1.00 0.00 N ATOM 109 CA LYS A 9 -5.008 2.665 -1.240 1.00 0.00 C ATOM 110 C LYS A 9 -4.142 1.783 -2.116 1.00 0.00 C ATOM 111 O LYS A 9 -4.412 1.595 -3.302 1.00 0.00 O ATOM 112 CB LYS A 9 -6.422 2.080 -1.059 1.00 0.00 C ATOM 113 CG LYS A 9 -7.246 1.950 -2.324 1.00 0.00 C ATOM 114 CD LYS A 9 -8.561 1.267 -2.038 1.00 0.00 C ATOM 115 CE LYS A 9 -9.369 1.093 -3.298 1.00 0.00 C ATOM 116 NZ LYS A 9 -10.636 0.381 -3.054 1.00 0.00 N ATOM 0 H LYS A 9 -5.713 4.177 -2.487 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.569 2.699 -0.243 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.332 1.094 -0.603 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.968 2.708 -0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.428 2.938 -2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.690 1.381 -3.069 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.377 0.294 -1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.129 1.854 -1.316 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.581 2.071 -3.729 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.780 0.542 -4.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.158 0.285 -3.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.435 -0.563 -2.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.211 0.918 -2.374 1.00 0.00 H new ATOM 130 N VAL A 10 -3.095 1.296 -1.550 1.00 0.00 N ATOM 131 CA VAL A 10 -2.189 0.438 -2.236 1.00 0.00 C ATOM 132 C VAL A 10 -2.507 -0.998 -1.876 1.00 0.00 C ATOM 133 O VAL A 10 -2.244 -1.454 -0.752 1.00 0.00 O ATOM 134 CB VAL A 10 -0.721 0.774 -1.892 1.00 0.00 C ATOM 135 CG1 VAL A 10 0.234 -0.172 -2.596 1.00 0.00 C ATOM 136 CG2 VAL A 10 -0.410 2.215 -2.273 1.00 0.00 C ATOM 0 H VAL A 10 -2.838 1.484 -0.581 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.308 0.584 -3.310 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.587 0.653 -0.817 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.260 0.087 -2.336 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.028 -1.196 -2.284 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.100 -0.088 -3.675 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.627 2.441 -2.026 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.566 2.350 -3.343 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.069 2.887 -1.723 1.00 0.00 H new ATOM 146 N CYS A 11 -3.138 -1.667 -2.782 1.00 0.00 N ATOM 147 CA CYS A 11 -3.503 -3.033 -2.598 1.00 0.00 C ATOM 148 C CYS A 11 -2.411 -3.955 -3.087 1.00 0.00 C ATOM 149 O CYS A 11 -2.067 -3.968 -4.282 1.00 0.00 O ATOM 150 CB CYS A 11 -4.835 -3.331 -3.275 1.00 0.00 C ATOM 151 SG CYS A 11 -6.230 -2.385 -2.575 1.00 0.00 S ATOM 0 H CYS A 11 -3.418 -1.277 -3.682 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.628 -3.214 -1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.752 -3.108 -4.339 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.048 -4.396 -3.188 1.00 0.00 H new ATOM 156 N ARG A 12 -1.856 -4.686 -2.160 1.00 0.00 N ATOM 157 CA ARG A 12 -0.817 -5.645 -2.397 1.00 0.00 C ATOM 158 C ARG A 12 -0.944 -6.670 -1.278 1.00 0.00 C ATOM 159 O ARG A 12 -0.931 -6.287 -0.107 1.00 0.00 O ATOM 160 CB ARG A 12 0.566 -4.976 -2.326 1.00 0.00 C ATOM 161 CG ARG A 12 1.718 -5.846 -2.817 1.00 0.00 C ATOM 162 CD ARG A 12 1.627 -6.065 -4.320 1.00 0.00 C ATOM 163 NE ARG A 12 1.684 -4.782 -5.027 1.00 0.00 N ATOM 164 CZ ARG A 12 0.965 -4.434 -6.096 1.00 0.00 C ATOM 165 NH1 ARG A 12 0.235 -5.327 -6.746 1.00 0.00 N ATOM 166 NH2 ARG A 12 1.009 -3.186 -6.523 1.00 0.00 N ATOM 0 H ARG A 12 -2.128 -4.626 -1.179 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.912 -6.095 -3.385 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.543 -4.060 -2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.762 -4.685 -1.294 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.668 -5.372 -2.571 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.699 -6.807 -2.303 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.444 -6.706 -4.651 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.698 -6.581 -4.563 1.00 0.00 H new ATOM 0 HE ARG A 12 2.338 -4.087 -4.666 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.217 -6.297 -6.431 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.309 -5.045 -7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.588 -2.501 -6.037 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.464 -2.907 -7.339 1.00 0.00 H new ATOM 180 N PRO A 13 -1.133 -7.958 -1.615 1.00 0.00 N ATOM 181 CA PRO A 13 -1.327 -9.049 -0.633 1.00 0.00 C ATOM 182 C PRO A 13 -0.323 -9.037 0.523 1.00 0.00 C ATOM 183 O PRO A 13 -0.713 -9.139 1.692 1.00 0.00 O ATOM 184 CB PRO A 13 -1.165 -10.296 -1.480 1.00 0.00 C ATOM 185 CG PRO A 13 -1.688 -9.884 -2.800 1.00 0.00 C ATOM 186 CD PRO A 13 -1.205 -8.477 -2.996 1.00 0.00 C ATOM 0 HA PRO A 13 -2.290 -8.965 -0.130 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.122 -10.608 -1.540 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.726 -11.136 -1.070 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.321 -10.539 -3.590 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.777 -9.933 -2.824 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.234 -8.448 -3.490 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.892 -7.896 -3.611 1.00 0.00 H new ATOM 194 N ASP A 14 0.949 -8.883 0.204 1.00 0.00 N ATOM 195 CA ASP A 14 1.983 -8.820 1.227 1.00 0.00 C ATOM 196 C ASP A 14 1.979 -7.437 1.854 1.00 0.00 C ATOM 197 O ASP A 14 2.256 -6.447 1.173 1.00 0.00 O ATOM 198 CB ASP A 14 3.371 -9.153 0.661 1.00 0.00 C ATOM 199 CG ASP A 14 3.507 -10.590 0.224 1.00 0.00 C ATOM 200 OD1 ASP A 14 3.074 -10.927 -0.893 1.00 0.00 O ATOM 201 OD2 ASP A 14 4.072 -11.412 0.988 1.00 0.00 O ATOM 0 H ASP A 14 1.293 -8.799 -0.753 1.00 0.00 H new ATOM 0 HA ASP A 14 1.763 -9.570 1.986 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.576 -8.501 -0.188 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.126 -8.937 1.417 1.00 0.00 H new ATOM 206 N PRO A 15 1.678 -7.348 3.165 1.00 0.00 N ATOM 207 CA PRO A 15 1.499 -6.062 3.872 1.00 0.00 C ATOM 208 C PRO A 15 2.736 -5.168 3.856 1.00 0.00 C ATOM 209 O PRO A 15 2.631 -3.937 3.716 1.00 0.00 O ATOM 210 CB PRO A 15 1.155 -6.477 5.311 1.00 0.00 C ATOM 211 CG PRO A 15 1.652 -7.878 5.437 1.00 0.00 C ATOM 212 CD PRO A 15 1.488 -8.496 4.081 1.00 0.00 C ATOM 0 HA PRO A 15 0.731 -5.460 3.386 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.635 -5.821 6.037 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.082 -6.421 5.492 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.696 -7.895 5.750 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.084 -8.428 6.188 1.00 0.00 H new ATOM 0 HD2 PRO A 15 2.224 -9.280 3.903 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.504 -8.949 3.961 1.00 0.00 H new ATOM 220 N GLU A 16 3.895 -5.764 3.977 1.00 0.00 N ATOM 221 CA GLU A 16 5.119 -5.005 4.000 1.00 0.00 C ATOM 222 C GLU A 16 5.473 -4.538 2.603 1.00 0.00 C ATOM 223 O GLU A 16 5.948 -3.432 2.428 1.00 0.00 O ATOM 224 CB GLU A 16 6.224 -5.808 4.640 1.00 0.00 C ATOM 225 CG GLU A 16 5.887 -6.217 6.062 1.00 0.00 C ATOM 226 CD GLU A 16 6.877 -7.175 6.624 1.00 0.00 C ATOM 227 OE1 GLU A 16 6.867 -8.354 6.211 1.00 0.00 O ATOM 228 OE2 GLU A 16 7.682 -6.783 7.503 1.00 0.00 O ATOM 0 H GLU A 16 4.017 -6.773 4.061 1.00 0.00 H new ATOM 0 HA GLU A 16 4.981 -4.113 4.611 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.415 -6.700 4.043 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.143 -5.222 4.641 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.845 -5.329 6.693 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.895 -6.669 6.082 1.00 0.00 H new ATOM 235 N GLU A 17 5.171 -5.362 1.599 1.00 0.00 N ATOM 236 CA GLU A 17 5.369 -4.962 0.209 1.00 0.00 C ATOM 237 C GLU A 17 4.441 -3.827 -0.141 1.00 0.00 C ATOM 238 O GLU A 17 4.831 -2.899 -0.854 1.00 0.00 O ATOM 239 CB GLU A 17 5.163 -6.120 -0.750 1.00 0.00 C ATOM 240 CG GLU A 17 6.302 -7.108 -0.770 1.00 0.00 C ATOM 241 CD GLU A 17 7.581 -6.476 -1.269 1.00 0.00 C ATOM 242 OE1 GLU A 17 8.504 -6.269 -0.472 1.00 0.00 O ATOM 243 OE2 GLU A 17 7.680 -6.173 -2.475 1.00 0.00 O ATOM 0 H GLU A 17 4.792 -6.301 1.722 1.00 0.00 H new ATOM 0 HA GLU A 17 6.402 -4.631 0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.246 -6.643 -0.480 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.020 -5.725 -1.756 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.459 -7.503 0.234 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.040 -7.952 -1.408 1.00 0.00 H new ATOM 250 N ALA A 18 3.218 -3.899 0.383 1.00 0.00 N ATOM 251 CA ALA A 18 2.236 -2.854 0.210 1.00 0.00 C ATOM 252 C ALA A 18 2.784 -1.552 0.762 1.00 0.00 C ATOM 253 O ALA A 18 2.821 -0.553 0.072 1.00 0.00 O ATOM 254 CB ALA A 18 0.928 -3.224 0.905 1.00 0.00 C ATOM 0 H ALA A 18 2.889 -4.689 0.939 1.00 0.00 H new ATOM 0 HA ALA A 18 2.027 -2.732 -0.853 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.201 -2.424 0.763 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.538 -4.148 0.478 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.109 -3.364 1.971 1.00 0.00 H new ATOM 260 N ARG A 19 3.269 -1.610 2.000 1.00 0.00 N ATOM 261 CA ARG A 19 3.878 -0.463 2.686 1.00 0.00 C ATOM 262 C ARG A 19 5.067 0.081 1.889 1.00 0.00 C ATOM 263 O ARG A 19 5.161 1.277 1.635 1.00 0.00 O ATOM 264 CB ARG A 19 4.371 -0.901 4.066 1.00 0.00 C ATOM 265 CG ARG A 19 5.109 0.177 4.848 1.00 0.00 C ATOM 266 CD ARG A 19 5.695 -0.386 6.128 1.00 0.00 C ATOM 267 NE ARG A 19 4.667 -0.844 7.065 1.00 0.00 N ATOM 268 CZ ARG A 19 4.836 -1.821 7.974 1.00 0.00 C ATOM 269 NH1 ARG A 19 6.007 -2.459 8.078 1.00 0.00 N ATOM 270 NH2 ARG A 19 3.841 -2.135 8.794 1.00 0.00 N ATOM 0 H ARG A 19 3.252 -2.460 2.564 1.00 0.00 H new ATOM 0 HA ARG A 19 3.126 0.320 2.780 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.516 -1.236 4.653 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.031 -1.760 3.946 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.905 0.597 4.233 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.425 0.992 5.085 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.356 -1.218 5.885 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.306 0.377 6.610 1.00 0.00 H new ATOM 0 HE ARG A 19 3.755 -0.388 7.025 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.782 -2.206 7.465 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.125 -3.198 8.771 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.953 -1.636 8.733 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.964 -2.875 9.485 1.00 0.00 H new ATOM 284 N ARG A 20 5.935 -0.828 1.496 1.00 0.00 N ATOM 285 CA ARG A 20 7.172 -0.552 0.775 1.00 0.00 C ATOM 286 C ARG A 20 6.923 0.286 -0.480 1.00 0.00 C ATOM 287 O ARG A 20 7.582 1.315 -0.691 1.00 0.00 O ATOM 288 CB ARG A 20 7.824 -1.890 0.435 1.00 0.00 C ATOM 289 CG ARG A 20 9.196 -1.841 -0.190 1.00 0.00 C ATOM 290 CD ARG A 20 9.701 -3.260 -0.366 1.00 0.00 C ATOM 291 NE ARG A 20 11.033 -3.335 -0.951 1.00 0.00 N ATOM 292 CZ ARG A 20 11.614 -4.464 -1.354 1.00 0.00 C ATOM 293 NH1 ARG A 20 10.961 -5.626 -1.286 1.00 0.00 N ATOM 294 NH2 ARG A 20 12.840 -4.430 -1.836 1.00 0.00 N ATOM 0 H ARG A 20 5.797 -1.823 1.675 1.00 0.00 H new ATOM 0 HA ARG A 20 7.839 0.039 1.402 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.889 -2.478 1.350 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.161 -2.428 -0.243 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.154 -1.333 -1.153 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.879 -1.272 0.441 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.711 -3.757 0.604 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.004 -3.809 -0.998 1.00 0.00 H new ATOM 0 HE ARG A 20 11.555 -2.466 -1.059 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.008 -5.655 -0.923 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.415 -6.485 -1.597 1.00 0.00 H new ATOM 0 HH21 ARG A 20 13.339 -3.543 -1.899 1.00 0.00 H new ATOM 0 HH22 ARG A 20 13.290 -5.291 -2.146 1.00 0.00 H new ATOM 308 N GLU A 21 5.962 -0.118 -1.285 1.00 0.00 N ATOM 309 CA GLU A 21 5.652 0.625 -2.487 1.00 0.00 C ATOM 310 C GLU A 21 4.749 1.834 -2.186 1.00 0.00 C ATOM 311 O GLU A 21 4.746 2.827 -2.926 1.00 0.00 O ATOM 312 CB GLU A 21 5.051 -0.284 -3.573 1.00 0.00 C ATOM 313 CG GLU A 21 3.806 -1.042 -3.162 1.00 0.00 C ATOM 314 CD GLU A 21 3.254 -1.896 -4.274 1.00 0.00 C ATOM 315 OE1 GLU A 21 3.665 -3.068 -4.415 1.00 0.00 O ATOM 316 OE2 GLU A 21 2.399 -1.418 -5.043 1.00 0.00 O ATOM 0 H GLU A 21 5.388 -0.947 -1.131 1.00 0.00 H new ATOM 0 HA GLU A 21 6.590 1.017 -2.881 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.815 0.326 -4.445 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.809 -1.003 -3.883 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.036 -1.674 -2.304 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.043 -0.333 -2.840 1.00 0.00 H new ATOM 323 N ALA A 22 3.997 1.757 -1.102 1.00 0.00 N ATOM 324 CA ALA A 22 3.114 2.842 -0.698 1.00 0.00 C ATOM 325 C ALA A 22 3.891 4.047 -0.220 1.00 0.00 C ATOM 326 O ALA A 22 3.777 5.108 -0.793 1.00 0.00 O ATOM 327 CB ALA A 22 2.139 2.403 0.378 1.00 0.00 C ATOM 0 H ALA A 22 3.979 0.949 -0.480 1.00 0.00 H new ATOM 0 HA ALA A 22 2.547 3.123 -1.585 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.498 3.241 0.652 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.525 1.585 0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.692 2.067 1.255 1.00 0.00 H new ATOM 333 N GLU A 23 4.736 3.864 0.779 1.00 0.00 N ATOM 334 CA GLU A 23 5.440 4.981 1.414 1.00 0.00 C ATOM 335 C GLU A 23 6.432 5.664 0.466 1.00 0.00 C ATOM 336 O GLU A 23 6.770 6.836 0.641 1.00 0.00 O ATOM 337 CB GLU A 23 6.141 4.534 2.698 1.00 0.00 C ATOM 338 CG GLU A 23 7.296 3.566 2.502 1.00 0.00 C ATOM 339 CD GLU A 23 7.910 3.140 3.807 1.00 0.00 C ATOM 340 OE1 GLU A 23 7.984 3.965 4.747 1.00 0.00 O ATOM 341 OE2 GLU A 23 8.362 1.982 3.916 1.00 0.00 O ATOM 0 H GLU A 23 4.957 2.950 1.175 1.00 0.00 H new ATOM 0 HA GLU A 23 4.682 5.720 1.672 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.513 5.418 3.216 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.404 4.067 3.352 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.943 2.686 1.965 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.059 4.035 1.880 1.00 0.00 H new ATOM 348 N GLU A 24 6.877 4.940 -0.543 1.00 0.00 N ATOM 349 CA GLU A 24 7.794 5.492 -1.518 1.00 0.00 C ATOM 350 C GLU A 24 7.050 6.446 -2.454 1.00 0.00 C ATOM 351 O GLU A 24 7.606 7.423 -2.947 1.00 0.00 O ATOM 352 CB GLU A 24 8.469 4.373 -2.318 1.00 0.00 C ATOM 353 CG GLU A 24 9.464 4.875 -3.348 1.00 0.00 C ATOM 354 CD GLU A 24 10.138 3.773 -4.104 1.00 0.00 C ATOM 355 OE1 GLU A 24 9.599 3.312 -5.118 1.00 0.00 O ATOM 356 OE2 GLU A 24 11.250 3.369 -3.715 1.00 0.00 O ATOM 0 H GLU A 24 6.617 3.967 -0.708 1.00 0.00 H new ATOM 0 HA GLU A 24 8.569 6.049 -0.992 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.981 3.703 -1.628 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.702 3.786 -2.823 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.949 5.528 -4.053 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.221 5.479 -2.848 1.00 0.00 H new ATOM 363 N ARG A 25 5.790 6.168 -2.670 1.00 0.00 N ATOM 364 CA ARG A 25 4.988 6.976 -3.562 1.00 0.00 C ATOM 365 C ARG A 25 4.140 7.982 -2.797 1.00 0.00 C ATOM 366 O ARG A 25 3.837 9.050 -3.297 1.00 0.00 O ATOM 367 CB ARG A 25 4.154 6.094 -4.482 1.00 0.00 C ATOM 368 CG ARG A 25 5.011 5.301 -5.459 1.00 0.00 C ATOM 369 CD ARG A 25 4.193 4.333 -6.281 1.00 0.00 C ATOM 370 NE ARG A 25 3.598 3.278 -5.454 1.00 0.00 N ATOM 371 CZ ARG A 25 2.739 2.352 -5.895 1.00 0.00 C ATOM 372 NH1 ARG A 25 2.401 2.301 -7.181 1.00 0.00 N ATOM 373 NH2 ARG A 25 2.237 1.464 -5.055 1.00 0.00 N ATOM 0 H ARG A 25 5.293 5.387 -2.241 1.00 0.00 H new ATOM 0 HA ARG A 25 5.660 7.559 -4.192 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.561 5.405 -3.881 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.453 6.715 -5.039 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.532 5.990 -6.124 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.774 4.752 -4.907 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.403 4.876 -6.801 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.825 3.881 -7.045 1.00 0.00 H new ATOM 0 HE ARG A 25 3.859 3.248 -4.468 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.798 2.971 -7.840 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.745 1.591 -7.508 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.504 1.485 -4.071 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.582 0.758 -5.391 1.00 0.00 H new ATOM 387 N CYS A 26 3.775 7.644 -1.595 1.00 0.00 N ATOM 388 CA CYS A 26 3.045 8.545 -0.730 1.00 0.00 C ATOM 389 C CYS A 26 4.008 9.258 0.211 1.00 0.00 C ATOM 390 O CYS A 26 4.191 8.852 1.361 1.00 0.00 O ATOM 391 CB CYS A 26 1.974 7.779 0.062 1.00 0.00 C ATOM 392 SG CYS A 26 0.620 7.100 -0.964 1.00 0.00 S ATOM 0 H CYS A 26 3.972 6.734 -1.179 1.00 0.00 H new ATOM 0 HA CYS A 26 2.542 9.293 -1.343 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.453 6.960 0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.547 8.446 0.811 1.00 0.00 H new