USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 183 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 17 SER OG : rot -109:sc= 0.541 USER MOD Set 1.2: A 19 SER OG : rot 48:sc= 1.56 USER MOD Single : A 1 CYS N :NH3+ -150:sc= 0.0768 (180deg=0.00209) USER MOD Single : A 2 LYS NZ :NH3+ -158:sc= -0.104 (180deg=-0.639) USER MOD Single : A 4 LYS NZ :NH3+ -168:sc= -0.0238 (180deg=-0.244) USER MOD Single : A 10 LYS NZ :NH3+ -129:sc= 0.67 (180deg=-0.983) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0125 USER MOD Single : A 12 MET CE :methyl 159:sc= -0.128 (180deg=-0.679) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -157:sc= -0.126 (180deg=-0.733) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -8.206 7.049 1.264 1.00 0.00 N ATOM 2 CA CYS A 1 -6.992 6.257 0.923 1.00 0.00 C ATOM 3 C CYS A 1 -5.858 6.594 1.899 1.00 0.00 C ATOM 4 O CYS A 1 -5.732 7.714 2.356 1.00 0.00 O ATOM 5 CB CYS A 1 -6.519 6.584 -0.492 1.00 0.00 C ATOM 6 SG CYS A 1 -6.068 8.309 -0.797 1.00 0.00 S ATOM 0 H1 CYS A 1 -9.056 6.513 0.997 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.222 7.237 2.287 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.189 7.951 0.747 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.248 5.200 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.656 5.958 -0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.308 6.306 -1.191 1.00 0.00 H new ATOM 13 N LYS A 2 -5.070 5.590 2.181 1.00 0.00 N ATOM 14 CA LYS A 2 -3.906 5.718 3.111 1.00 0.00 C ATOM 15 C LYS A 2 -2.699 6.300 2.383 1.00 0.00 C ATOM 16 O LYS A 2 -2.307 5.831 1.333 1.00 0.00 O ATOM 17 CB LYS A 2 -3.583 4.322 3.669 1.00 0.00 C ATOM 18 CG LYS A 2 -4.532 3.824 4.801 1.00 0.00 C ATOM 19 CD LYS A 2 -6.058 3.943 4.544 1.00 0.00 C ATOM 20 CE LYS A 2 -6.622 5.358 4.820 1.00 0.00 C ATOM 21 NZ LYS A 2 -6.427 5.708 6.254 1.00 0.00 N ATOM 0 H LYS A 2 -5.189 4.655 1.792 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.153 6.396 3.928 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.614 3.604 2.849 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.562 4.328 4.049 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.302 2.777 4.999 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.297 4.379 5.709 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.266 3.673 3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.582 3.223 5.173 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.120 6.089 4.186 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.682 5.392 4.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.104 6.450 6.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.584 4.864 6.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.457 6.055 6.398 1.00 0.00 H new ATOM 35 N GLY A 3 -2.151 7.318 2.990 1.00 0.00 N ATOM 36 CA GLY A 3 -0.955 8.017 2.415 1.00 0.00 C ATOM 37 C GLY A 3 0.234 7.058 2.259 1.00 0.00 C ATOM 38 O GLY A 3 0.181 5.934 2.714 1.00 0.00 O ATOM 0 H GLY A 3 -2.483 7.704 3.874 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.212 8.441 1.444 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.672 8.848 3.061 1.00 0.00 H new ATOM 42 N LYS A 4 1.276 7.525 1.621 1.00 0.00 N ATOM 43 CA LYS A 4 2.489 6.672 1.410 1.00 0.00 C ATOM 44 C LYS A 4 3.098 6.339 2.784 1.00 0.00 C ATOM 45 O LYS A 4 3.377 7.223 3.573 1.00 0.00 O ATOM 46 CB LYS A 4 3.462 7.475 0.507 1.00 0.00 C ATOM 47 CG LYS A 4 4.716 6.668 0.044 1.00 0.00 C ATOM 48 CD LYS A 4 5.703 6.255 1.171 1.00 0.00 C ATOM 49 CE LYS A 4 6.252 7.489 1.917 1.00 0.00 C ATOM 50 NZ LYS A 4 6.984 8.380 0.972 1.00 0.00 N ATOM 0 H LYS A 4 1.341 8.466 1.234 1.00 0.00 H new ATOM 0 HA LYS A 4 2.258 5.726 0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.921 7.821 -0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.793 8.362 1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.377 5.766 -0.466 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.259 7.264 -0.689 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.197 5.596 1.877 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.530 5.689 0.743 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.432 8.036 2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.919 7.171 2.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.517 9.093 1.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.642 7.813 0.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.303 8.856 0.346 1.00 0.00 H new ATOM 64 N GLY A 5 3.277 5.063 3.016 1.00 0.00 N ATOM 65 CA GLY A 5 3.857 4.572 4.303 1.00 0.00 C ATOM 66 C GLY A 5 2.778 4.330 5.368 1.00 0.00 C ATOM 67 O GLY A 5 3.099 3.984 6.488 1.00 0.00 O ATOM 0 H GLY A 5 3.040 4.325 2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.403 3.646 4.124 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.577 5.300 4.676 1.00 0.00 H new ATOM 71 N ALA A 6 1.538 4.520 4.990 1.00 0.00 N ATOM 72 CA ALA A 6 0.392 4.317 5.938 1.00 0.00 C ATOM 73 C ALA A 6 -0.206 2.895 5.790 1.00 0.00 C ATOM 74 O ALA A 6 -0.091 2.304 4.733 1.00 0.00 O ATOM 75 CB ALA A 6 -0.653 5.402 5.631 1.00 0.00 C ATOM 0 H ALA A 6 1.265 4.811 4.051 1.00 0.00 H new ATOM 0 HA ALA A 6 0.729 4.402 6.971 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.504 5.287 6.302 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.208 6.387 5.774 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.989 5.302 4.599 1.00 0.00 H new ATOM 81 N PRO A 7 -0.825 2.383 6.840 1.00 0.00 N ATOM 82 CA PRO A 7 -1.262 0.953 6.922 1.00 0.00 C ATOM 83 C PRO A 7 -2.327 0.545 5.879 1.00 0.00 C ATOM 84 O PRO A 7 -3.509 0.757 6.070 1.00 0.00 O ATOM 85 CB PRO A 7 -1.764 0.762 8.361 1.00 0.00 C ATOM 86 CG PRO A 7 -1.946 2.161 8.961 1.00 0.00 C ATOM 87 CD PRO A 7 -1.169 3.149 8.080 1.00 0.00 C ATOM 0 HA PRO A 7 -0.425 0.298 6.682 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.705 0.212 8.371 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.050 0.182 8.945 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.002 2.428 8.996 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.576 2.189 9.986 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.772 4.026 7.846 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -0.271 3.505 8.585 1.00 0.00 H new ATOM 95 N CYS A 8 -1.851 -0.031 4.804 1.00 0.00 N ATOM 96 CA CYS A 8 -2.732 -0.498 3.682 1.00 0.00 C ATOM 97 C CYS A 8 -3.043 -2.000 3.644 1.00 0.00 C ATOM 98 O CYS A 8 -2.665 -2.757 4.517 1.00 0.00 O ATOM 99 CB CYS A 8 -2.063 -0.096 2.402 1.00 0.00 C ATOM 100 SG CYS A 8 -0.330 -0.589 2.267 1.00 0.00 S ATOM 0 H CYS A 8 -0.857 -0.203 4.651 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.704 -0.030 3.835 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.615 -0.529 1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.127 0.987 2.299 1.00 0.00 H new ATOM 105 N ARG A 9 -3.742 -2.345 2.588 1.00 0.00 N ATOM 106 CA ARG A 9 -4.176 -3.741 2.311 1.00 0.00 C ATOM 107 C ARG A 9 -4.016 -3.968 0.800 1.00 0.00 C ATOM 108 O ARG A 9 -4.696 -3.330 0.013 1.00 0.00 O ATOM 109 CB ARG A 9 -5.656 -3.927 2.693 1.00 0.00 C ATOM 110 CG ARG A 9 -5.889 -3.594 4.177 1.00 0.00 C ATOM 111 CD ARG A 9 -7.379 -3.804 4.524 1.00 0.00 C ATOM 112 NE ARG A 9 -8.218 -2.903 3.668 1.00 0.00 N ATOM 113 CZ ARG A 9 -8.336 -1.622 3.917 1.00 0.00 C ATOM 114 NH1 ARG A 9 -7.719 -1.080 4.932 1.00 0.00 N ATOM 115 NH2 ARG A 9 -9.087 -0.910 3.123 1.00 0.00 N ATOM 0 H ARG A 9 -4.040 -1.677 1.877 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.580 -4.447 2.890 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.279 -3.285 2.070 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.960 -4.955 2.495 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.265 -4.229 4.806 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.599 -2.563 4.379 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.659 -4.845 4.361 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.553 -3.589 5.578 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.712 -3.299 2.868 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.137 -1.655 5.541 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.819 -0.082 5.115 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.561 -1.353 2.336 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.200 0.090 3.289 1.00 0.00 H new ATOM 129 N LYS A 10 -3.125 -4.863 0.445 1.00 0.00 N ATOM 130 CA LYS A 10 -2.880 -5.179 -1.007 1.00 0.00 C ATOM 131 C LYS A 10 -4.214 -5.640 -1.611 1.00 0.00 C ATOM 132 O LYS A 10 -4.498 -5.413 -2.771 1.00 0.00 O ATOM 133 CB LYS A 10 -1.876 -6.343 -1.204 1.00 0.00 C ATOM 134 CG LYS A 10 -0.449 -6.096 -0.664 1.00 0.00 C ATOM 135 CD LYS A 10 -0.411 -5.935 0.868 1.00 0.00 C ATOM 136 CE LYS A 10 1.051 -5.860 1.300 1.00 0.00 C ATOM 137 NZ LYS A 10 1.141 -5.680 2.776 1.00 0.00 N ATOM 0 H LYS A 10 -2.551 -5.394 1.100 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.472 -4.285 -1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.279 -7.232 -0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.808 -6.564 -2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.193 -6.928 -0.954 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.039 -5.200 -1.129 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.944 -5.033 1.169 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.908 -6.776 1.352 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.573 -6.770 1.005 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.546 -5.031 0.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.766 -4.877 2.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.193 -5.494 3.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.527 -6.544 3.208 1.00 0.00 H new ATOM 151 N THR A 11 -4.960 -6.282 -0.743 1.00 0.00 N ATOM 152 CA THR A 11 -6.313 -6.851 -1.026 1.00 0.00 C ATOM 153 C THR A 11 -7.118 -5.996 -2.007 1.00 0.00 C ATOM 154 O THR A 11 -7.797 -6.505 -2.877 1.00 0.00 O ATOM 155 CB THR A 11 -7.065 -6.955 0.314 1.00 0.00 C ATOM 156 OG1 THR A 11 -6.265 -7.815 1.114 1.00 0.00 O ATOM 157 CG2 THR A 11 -8.407 -7.704 0.173 1.00 0.00 C ATOM 0 H THR A 11 -4.658 -6.443 0.218 1.00 0.00 H new ATOM 0 HA THR A 11 -6.191 -7.828 -1.494 1.00 0.00 H new ATOM 0 HB THR A 11 -7.243 -5.953 0.704 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.684 -7.928 1.993 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.901 -7.752 1.144 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.047 -7.175 -0.534 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.223 -8.715 -0.191 1.00 0.00 H new ATOM 165 N MET A 12 -6.995 -4.711 -1.809 1.00 0.00 N ATOM 166 CA MET A 12 -7.710 -3.723 -2.667 1.00 0.00 C ATOM 167 C MET A 12 -6.871 -2.462 -2.861 1.00 0.00 C ATOM 168 O MET A 12 -7.370 -1.479 -3.371 1.00 0.00 O ATOM 169 CB MET A 12 -9.050 -3.392 -1.978 1.00 0.00 C ATOM 170 CG MET A 12 -8.812 -2.842 -0.546 1.00 0.00 C ATOM 171 SD MET A 12 -10.285 -2.401 0.411 1.00 0.00 S ATOM 172 CE MET A 12 -10.610 -4.029 1.133 1.00 0.00 C ATOM 0 H MET A 12 -6.419 -4.298 -1.076 1.00 0.00 H new ATOM 0 HA MET A 12 -7.887 -4.141 -3.658 1.00 0.00 H new ATOM 0 HB2 MET A 12 -9.596 -2.657 -2.569 1.00 0.00 H new ATOM 0 HB3 MET A 12 -9.670 -4.287 -1.930 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.252 -3.589 0.017 1.00 0.00 H new ATOM 0 HG3 MET A 12 -8.178 -1.958 -0.622 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.226 -3.915 2.025 1.00 0.00 H new ATOM 0 HE2 MET A 12 -11.134 -4.651 0.407 1.00 0.00 H new ATOM 0 HE3 MET A 12 -9.666 -4.503 1.402 1.00 0.00 H new ATOM 182 N TYR A 13 -5.624 -2.537 -2.453 1.00 0.00 N ATOM 183 CA TYR A 13 -4.685 -1.378 -2.568 1.00 0.00 C ATOM 184 C TYR A 13 -5.387 -0.184 -1.920 1.00 0.00 C ATOM 185 O TYR A 13 -5.919 0.707 -2.555 1.00 0.00 O ATOM 186 CB TYR A 13 -4.373 -1.136 -4.064 1.00 0.00 C ATOM 187 CG TYR A 13 -3.660 -2.395 -4.578 1.00 0.00 C ATOM 188 CD1 TYR A 13 -2.317 -2.589 -4.312 1.00 0.00 C ATOM 189 CD2 TYR A 13 -4.343 -3.351 -5.305 1.00 0.00 C ATOM 190 CE1 TYR A 13 -1.669 -3.718 -4.763 1.00 0.00 C ATOM 191 CE2 TYR A 13 -3.694 -4.482 -5.754 1.00 0.00 C ATOM 192 CZ TYR A 13 -2.354 -4.673 -5.486 1.00 0.00 C ATOM 193 OH TYR A 13 -1.706 -5.804 -5.937 1.00 0.00 O ATOM 0 H TYR A 13 -5.212 -3.372 -2.037 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.733 -1.553 -2.067 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.289 -0.954 -4.626 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.742 -0.256 -4.190 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.771 -1.849 -3.746 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.392 -3.212 -5.523 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.619 -3.856 -4.550 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.239 -5.224 -6.320 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.338 -6.370 -6.427 1.00 0.00 H new ATOM 203 N ASP A 14 -5.335 -0.254 -0.618 1.00 0.00 N ATOM 204 CA ASP A 14 -5.945 0.770 0.279 1.00 0.00 C ATOM 205 C ASP A 14 -5.066 2.025 0.378 1.00 0.00 C ATOM 206 O ASP A 14 -5.213 2.821 1.283 1.00 0.00 O ATOM 207 CB ASP A 14 -6.141 0.052 1.639 1.00 0.00 C ATOM 208 CG ASP A 14 -6.696 0.975 2.738 1.00 0.00 C ATOM 209 OD1 ASP A 14 -7.710 1.606 2.485 1.00 0.00 O ATOM 210 OD2 ASP A 14 -6.064 0.991 3.781 1.00 0.00 O ATOM 0 H ASP A 14 -4.874 -1.014 -0.118 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.898 1.140 -0.100 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.820 -0.790 1.503 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.186 -0.359 1.967 1.00 0.00 H new ATOM 215 N CYS A 15 -4.178 2.154 -0.574 1.00 0.00 N ATOM 216 CA CYS A 15 -3.240 3.320 -0.632 1.00 0.00 C ATOM 217 C CYS A 15 -3.596 4.345 -1.711 1.00 0.00 C ATOM 218 O CYS A 15 -4.146 4.006 -2.741 1.00 0.00 O ATOM 219 CB CYS A 15 -1.844 2.834 -0.925 1.00 0.00 C ATOM 220 SG CYS A 15 -1.145 1.629 0.219 1.00 0.00 S ATOM 0 H CYS A 15 -4.060 1.483 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.316 3.807 0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.839 2.397 -1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.182 3.699 -0.953 1.00 0.00 H new ATOM 225 N CYS A 16 -3.255 5.576 -1.420 1.00 0.00 N ATOM 226 CA CYS A 16 -3.510 6.703 -2.358 1.00 0.00 C ATOM 227 C CYS A 16 -2.557 6.489 -3.543 1.00 0.00 C ATOM 228 O CYS A 16 -2.872 6.790 -4.678 1.00 0.00 O ATOM 229 CB CYS A 16 -3.200 8.012 -1.638 1.00 0.00 C ATOM 230 SG CYS A 16 -4.156 8.390 -0.150 1.00 0.00 S ATOM 0 H CYS A 16 -2.800 5.849 -0.549 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.544 6.743 -2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.144 8.006 -1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.343 8.828 -2.346 1.00 0.00 H new ATOM 235 N SER A 17 -1.405 5.964 -3.201 1.00 0.00 N ATOM 236 CA SER A 17 -0.333 5.664 -4.195 1.00 0.00 C ATOM 237 C SER A 17 -0.744 4.413 -4.992 1.00 0.00 C ATOM 238 O SER A 17 -0.262 4.185 -6.084 1.00 0.00 O ATOM 239 CB SER A 17 0.973 5.417 -3.428 1.00 0.00 C ATOM 240 OG SER A 17 1.947 5.174 -4.433 1.00 0.00 O ATOM 0 H SER A 17 -1.159 5.724 -2.241 1.00 0.00 H new ATOM 0 HA SER A 17 -0.189 6.492 -4.889 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.242 6.279 -2.818 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.880 4.566 -2.754 1.00 0.00 H new ATOM 0 HG SER A 17 2.206 4.229 -4.416 1.00 0.00 H new ATOM 246 N GLY A 18 -1.628 3.644 -4.402 1.00 0.00 N ATOM 247 CA GLY A 18 -2.130 2.393 -5.045 1.00 0.00 C ATOM 248 C GLY A 18 -1.119 1.243 -4.991 1.00 0.00 C ATOM 249 O GLY A 18 -1.387 0.169 -5.492 1.00 0.00 O ATOM 0 H GLY A 18 -2.029 3.837 -3.484 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.051 2.083 -4.552 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.380 2.601 -6.085 1.00 0.00 H new ATOM 253 N SER A 19 0.010 1.510 -4.383 1.00 0.00 N ATOM 254 CA SER A 19 1.091 0.490 -4.252 1.00 0.00 C ATOM 255 C SER A 19 1.319 0.212 -2.760 1.00 0.00 C ATOM 256 O SER A 19 1.963 0.979 -2.071 1.00 0.00 O ATOM 257 CB SER A 19 2.362 1.054 -4.935 1.00 0.00 C ATOM 258 OG SER A 19 2.641 2.283 -4.275 1.00 0.00 O ATOM 0 H SER A 19 0.230 2.413 -3.963 1.00 0.00 H new ATOM 0 HA SER A 19 0.826 -0.451 -4.734 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.198 0.360 -4.841 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.197 1.211 -6.001 1.00 0.00 H new ATOM 0 HG SER A 19 2.607 2.148 -3.305 1.00 0.00 H new ATOM 264 N CYS A 20 0.771 -0.889 -2.303 1.00 0.00 N ATOM 265 CA CYS A 20 0.924 -1.263 -0.867 1.00 0.00 C ATOM 266 C CYS A 20 2.060 -2.272 -0.649 1.00 0.00 C ATOM 267 O CYS A 20 2.032 -3.387 -1.135 1.00 0.00 O ATOM 268 CB CYS A 20 -0.408 -1.841 -0.371 1.00 0.00 C ATOM 269 SG CYS A 20 -0.437 -2.381 1.351 1.00 0.00 S ATOM 0 H CYS A 20 0.225 -1.542 -2.865 1.00 0.00 H new ATOM 0 HA CYS A 20 1.187 -0.370 -0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.183 -1.087 -0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.672 -2.689 -1.003 1.00 0.00 H new ATOM 274 N GLY A 21 3.030 -1.805 0.095 1.00 0.00 N ATOM 275 CA GLY A 21 4.243 -2.594 0.449 1.00 0.00 C ATOM 276 C GLY A 21 3.919 -3.790 1.348 1.00 0.00 C ATOM 277 O GLY A 21 2.981 -3.761 2.118 1.00 0.00 O ATOM 0 H GLY A 21 3.026 -0.864 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.722 -2.948 -0.464 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.960 -1.947 0.954 1.00 0.00 H new ATOM 281 N ARG A 22 4.748 -4.790 1.202 1.00 0.00 N ATOM 282 CA ARG A 22 4.640 -6.078 1.963 1.00 0.00 C ATOM 283 C ARG A 22 4.693 -5.895 3.477 1.00 0.00 C ATOM 284 O ARG A 22 4.193 -6.722 4.215 1.00 0.00 O ATOM 285 CB ARG A 22 5.784 -7.013 1.531 1.00 0.00 C ATOM 286 CG ARG A 22 5.658 -7.349 0.031 1.00 0.00 C ATOM 287 CD ARG A 22 6.811 -8.289 -0.369 1.00 0.00 C ATOM 288 NE ARG A 22 6.671 -8.632 -1.819 1.00 0.00 N ATOM 289 CZ ARG A 22 5.824 -9.543 -2.235 1.00 0.00 C ATOM 290 NH1 ARG A 22 5.065 -10.188 -1.387 1.00 0.00 N ATOM 291 NH2 ARG A 22 5.765 -9.785 -3.515 1.00 0.00 N ATOM 0 H ARG A 22 5.535 -4.767 0.554 1.00 0.00 H new ATOM 0 HA ARG A 22 3.664 -6.504 1.729 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.745 -6.538 1.725 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.757 -7.930 2.120 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.698 -7.824 -0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.692 -6.436 -0.564 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.772 -7.808 -0.186 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.788 -9.195 0.237 1.00 0.00 H new ATOM 0 HE ARG A 22 7.250 -8.144 -2.502 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.128 -9.985 -0.389 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.410 -10.894 -1.723 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.367 -9.272 -4.159 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.117 -10.487 -3.872 1.00 0.00 H new ATOM 305 N ARG A 23 5.297 -4.812 3.889 1.00 0.00 N ATOM 306 CA ARG A 23 5.411 -4.523 5.351 1.00 0.00 C ATOM 307 C ARG A 23 4.081 -3.956 5.879 1.00 0.00 C ATOM 308 O ARG A 23 3.992 -3.520 7.011 1.00 0.00 O ATOM 309 CB ARG A 23 6.574 -3.509 5.582 1.00 0.00 C ATOM 310 CG ARG A 23 6.368 -2.082 4.981 1.00 0.00 C ATOM 311 CD ARG A 23 6.133 -2.061 3.461 1.00 0.00 C ATOM 312 NE ARG A 23 7.243 -2.814 2.791 1.00 0.00 N ATOM 313 CZ ARG A 23 7.737 -2.472 1.626 1.00 0.00 C ATOM 314 NH1 ARG A 23 7.284 -1.434 0.974 1.00 0.00 N ATOM 315 NH2 ARG A 23 8.699 -3.207 1.140 1.00 0.00 N ATOM 0 H ARG A 23 5.717 -4.113 3.276 1.00 0.00 H new ATOM 0 HA ARG A 23 5.628 -5.443 5.894 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.735 -3.410 6.655 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.486 -3.931 5.160 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.517 -1.612 5.475 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.244 -1.475 5.209 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.171 -2.514 3.221 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.101 -1.034 3.098 1.00 0.00 H new ATOM 0 HE ARG A 23 7.632 -3.630 3.264 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.531 -0.872 1.370 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.683 -1.186 0.069 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.039 -4.013 1.664 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.111 -2.975 0.236 1.00 0.00 H new ATOM 329 N GLY A 24 3.084 -3.983 5.024 1.00 0.00 N ATOM 330 CA GLY A 24 1.732 -3.477 5.388 1.00 0.00 C ATOM 331 C GLY A 24 1.655 -1.960 5.318 1.00 0.00 C ATOM 332 O GLY A 24 0.718 -1.390 5.841 1.00 0.00 O ATOM 0 H GLY A 24 3.158 -4.343 4.072 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.990 -3.909 4.717 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.480 -3.807 6.396 1.00 0.00 H new ATOM 336 N LYS A 25 2.625 -1.350 4.680 1.00 0.00 N ATOM 337 CA LYS A 25 2.618 0.147 4.572 1.00 0.00 C ATOM 338 C LYS A 25 2.569 0.495 3.096 1.00 0.00 C ATOM 339 O LYS A 25 2.913 -0.316 2.262 1.00 0.00 O ATOM 340 CB LYS A 25 3.892 0.730 5.198 1.00 0.00 C ATOM 341 CG LYS A 25 4.036 0.268 6.672 1.00 0.00 C ATOM 342 CD LYS A 25 2.865 0.786 7.545 1.00 0.00 C ATOM 343 CE LYS A 25 3.011 0.232 8.970 1.00 0.00 C ATOM 344 NZ LYS A 25 2.965 -1.260 8.944 1.00 0.00 N ATOM 0 H LYS A 25 3.414 -1.816 4.233 1.00 0.00 H new ATOM 0 HA LYS A 25 1.759 0.562 5.099 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.763 0.413 4.625 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.860 1.819 5.154 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.067 -0.821 6.712 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.981 0.629 7.077 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.865 1.876 7.564 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.912 0.475 7.117 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.952 0.568 9.405 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.212 0.618 9.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.675 -1.615 9.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.281 -1.574 8.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.907 -1.632 8.710 1.00 0.00 H new ATOM 358 N CYS A 26 2.148 1.698 2.825 1.00 0.00 N ATOM 359 CA CYS A 26 2.040 2.175 1.412 1.00 0.00 C ATOM 360 C CYS A 26 3.324 2.694 0.762 1.00 0.00 C ATOM 361 O CYS A 26 4.349 2.865 1.390 1.00 0.00 O ATOM 362 CB CYS A 26 0.984 3.259 1.380 1.00 0.00 C ATOM 363 SG CYS A 26 -0.689 2.761 1.825 1.00 0.00 S ATOM 0 H CYS A 26 1.870 2.382 3.529 1.00 0.00 H new ATOM 0 HA CYS A 26 1.785 1.298 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.294 4.057 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.959 3.682 0.376 1.00 0.00 H new