USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 238 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 175:sc= 0.937 (180deg=0.918) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 6.999 -7.653 3.059 1.00 0.00 N ATOM 11 CA LEU A 2 6.012 -8.221 2.120 1.00 0.00 C ATOM 12 C LEU A 2 6.085 -7.574 0.715 1.00 0.00 C ATOM 13 O LEU A 2 6.511 -6.422 0.596 1.00 0.00 O ATOM 14 CB LEU A 2 4.601 -8.040 2.723 1.00 0.00 C ATOM 15 CG LEU A 2 4.317 -8.865 3.994 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.972 -8.446 4.588 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.266 -10.368 3.707 1.00 0.00 C ATOM 0 HA LEU A 2 6.239 -9.278 1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.455 -6.985 2.955 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.863 -8.305 1.965 1.00 0.00 H new ATOM 0 HG LEU A 2 5.132 -8.672 4.691 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.773 -9.030 5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.001 -7.387 4.843 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.181 -8.622 3.858 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.063 -10.908 4.632 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.475 -10.574 2.986 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.223 -10.693 3.299 1.00 0.00 H new ATOM 29 N PRO A 3 5.674 -8.284 -0.355 1.00 0.00 N ATOM 30 CA PRO A 3 5.624 -7.749 -1.715 1.00 0.00 C ATOM 31 C PRO A 3 4.406 -6.837 -1.934 1.00 0.00 C ATOM 32 O PRO A 3 3.384 -6.956 -1.251 1.00 0.00 O ATOM 33 CB PRO A 3 5.581 -8.985 -2.620 1.00 0.00 C ATOM 34 CG PRO A 3 4.787 -9.985 -1.780 1.00 0.00 C ATOM 35 CD PRO A 3 5.251 -9.679 -0.356 1.00 0.00 C ATOM 0 HA PRO A 3 6.484 -7.115 -1.931 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.091 -8.775 -3.571 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.581 -9.353 -2.851 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.712 -9.844 -1.894 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.006 -11.014 -2.064 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.445 -9.841 0.359 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.072 -10.335 -0.065 1.00 0.00 H new ATOM 43 N ARG A 4 4.477 -5.971 -2.954 1.00 0.00 N ATOM 44 CA ARG A 4 3.419 -5.003 -3.323 1.00 0.00 C ATOM 45 C ARG A 4 2.041 -5.640 -3.529 1.00 0.00 C ATOM 46 O ARG A 4 1.041 -5.061 -3.108 1.00 0.00 O ATOM 47 CB ARG A 4 3.843 -4.236 -4.591 1.00 0.00 C ATOM 48 CG ARG A 4 4.879 -3.145 -4.287 1.00 0.00 C ATOM 49 CD ARG A 4 5.378 -2.476 -5.574 1.00 0.00 C ATOM 50 NE ARG A 4 6.286 -1.351 -5.281 1.00 0.00 N ATOM 51 CZ ARG A 4 6.824 -0.521 -6.158 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.603 -0.624 -7.439 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 7.606 0.442 -5.761 1.00 0.00 N ATOM 0 H ARG A 4 5.291 -5.918 -3.566 1.00 0.00 H new ATOM 0 HA ARG A 4 3.312 -4.321 -2.479 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.257 -4.936 -5.316 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.965 -3.783 -5.051 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.438 -2.394 -3.632 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.722 -3.580 -3.750 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.895 -3.211 -6.191 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.527 -2.117 -6.152 1.00 0.00 H new ATOM 0 HE ARG A 4 6.523 -1.198 -4.301 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.997 -1.364 -7.794 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.036 0.035 -8.086 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.807 0.559 -4.768 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.018 1.079 -6.443 1.00 0.00 H new ATOM 67 N LYS A 5 1.977 -6.851 -4.098 1.00 0.00 N ATOM 68 CA LYS A 5 0.714 -7.579 -4.343 1.00 0.00 C ATOM 69 C LYS A 5 0.002 -8.056 -3.067 1.00 0.00 C ATOM 70 O LYS A 5 -1.208 -8.275 -3.098 1.00 0.00 O ATOM 71 CB LYS A 5 0.931 -8.716 -5.361 1.00 0.00 C ATOM 72 CG LYS A 5 1.890 -9.830 -4.902 1.00 0.00 C ATOM 73 CD LYS A 5 1.897 -10.980 -5.923 1.00 0.00 C ATOM 74 CE LYS A 5 2.824 -12.136 -5.518 1.00 0.00 C ATOM 75 NZ LYS A 5 4.260 -11.829 -5.766 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.805 -7.362 -4.406 1.00 0.00 H new ATOM 0 HA LYS A 5 0.023 -6.857 -4.779 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.035 -9.163 -5.594 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.315 -8.286 -6.286 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.897 -9.429 -4.789 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.584 -10.204 -3.925 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.882 -11.360 -6.041 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.208 -10.595 -6.894 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.681 -12.359 -4.461 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.546 -13.032 -6.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 4.843 -12.640 -5.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.405 -11.642 -6.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.536 -10.990 -5.216 1.00 0.00 H new ATOM 89 N ILE A 6 0.725 -8.163 -1.947 1.00 0.00 N ATOM 90 CA ILE A 6 0.161 -8.446 -0.614 1.00 0.00 C ATOM 91 C ILE A 6 -0.058 -7.140 0.161 1.00 0.00 C ATOM 92 O ILE A 6 -1.145 -6.929 0.701 1.00 0.00 O ATOM 93 CB ILE A 6 1.040 -9.465 0.150 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.045 -10.815 -0.610 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.518 -9.653 1.586 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.947 -11.898 -0.007 1.00 0.00 C ATOM 0 H ILE A 6 1.739 -8.054 -1.937 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.818 -8.912 -0.729 1.00 0.00 H new ATOM 0 HB ILE A 6 2.061 -9.087 0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.024 -11.195 -0.650 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.358 -10.634 -1.638 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.147 -10.373 2.110 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.544 -8.698 2.111 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.507 -10.022 1.555 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.881 -12.804 -0.610 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.978 -11.546 0.008 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.624 -12.116 1.011 1.00 0.00 H new ATOM 108 N LEU A 7 0.917 -6.220 0.155 1.00 0.00 N ATOM 109 CA LEU A 7 0.798 -4.901 0.796 1.00 0.00 C ATOM 110 C LEU A 7 -0.423 -4.113 0.297 1.00 0.00 C ATOM 111 O LEU A 7 -1.047 -3.402 1.079 1.00 0.00 O ATOM 112 CB LEU A 7 2.072 -4.076 0.544 1.00 0.00 C ATOM 113 CG LEU A 7 3.327 -4.546 1.302 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.521 -3.703 0.854 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.175 -4.389 2.818 1.00 0.00 C ATOM 0 H LEU A 7 1.818 -6.371 -0.298 1.00 0.00 H new ATOM 0 HA LEU A 7 0.666 -5.077 1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.288 -4.090 -0.524 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.872 -3.039 0.815 1.00 0.00 H new ATOM 0 HG LEU A 7 3.474 -5.602 1.077 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.416 -4.028 1.385 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.671 -3.826 -0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.329 -2.653 1.076 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.084 -4.733 3.312 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.005 -3.340 3.060 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.328 -4.983 3.162 1.00 0.00 H new ATOM 127 N CYS A 8 -0.812 -4.283 -0.967 1.00 0.00 N ATOM 128 CA CYS A 8 -2.000 -3.659 -1.553 1.00 0.00 C ATOM 129 C CYS A 8 -3.307 -4.058 -0.832 1.00 0.00 C ATOM 130 O CYS A 8 -4.181 -3.213 -0.612 1.00 0.00 O ATOM 131 CB CYS A 8 -2.028 -4.041 -3.043 1.00 0.00 C ATOM 132 SG CYS A 8 -3.484 -3.506 -3.980 1.00 0.00 S ATOM 0 H CYS A 8 -0.300 -4.870 -1.626 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.939 -2.577 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.141 -3.624 -3.520 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.951 -5.126 -3.120 1.00 0.00 H new ATOM 137 N ALA A 9 -3.426 -5.317 -0.396 1.00 0.00 N ATOM 138 CA ALA A 9 -4.601 -5.801 0.331 1.00 0.00 C ATOM 139 C ALA A 9 -4.649 -5.244 1.764 1.00 0.00 C ATOM 140 O ALA A 9 -5.720 -4.894 2.259 1.00 0.00 O ATOM 141 CB ALA A 9 -4.588 -7.332 0.312 1.00 0.00 C ATOM 0 H ALA A 9 -2.709 -6.028 -0.538 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.507 -5.444 -0.160 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.457 -7.710 0.850 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.618 -7.683 -0.719 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.679 -7.694 0.792 1.00 0.00 H new ATOM 147 N ILE A 10 -3.483 -5.099 2.406 1.00 0.00 N ATOM 148 CA ILE A 10 -3.341 -4.465 3.725 1.00 0.00 C ATOM 149 C ILE A 10 -3.684 -2.971 3.641 1.00 0.00 C ATOM 150 O ILE A 10 -4.474 -2.469 4.439 1.00 0.00 O ATOM 151 CB ILE A 10 -1.908 -4.676 4.274 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.452 -6.154 4.258 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.770 -4.081 5.688 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.293 -7.122 5.100 1.00 0.00 C ATOM 0 H ILE A 10 -2.597 -5.424 2.018 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.041 -4.934 4.416 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.243 -4.144 3.594 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.454 -6.504 3.226 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.421 -6.200 4.608 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.755 -4.241 6.053 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.979 -3.012 5.655 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.478 -4.568 6.359 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.883 -8.129 5.015 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.272 -6.809 6.144 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.322 -7.117 4.740 1.00 0.00 H new ATOM 166 N ALA A 11 -3.136 -2.271 2.645 1.00 0.00 N ATOM 167 CA ALA A 11 -3.232 -0.823 2.482 1.00 0.00 C ATOM 168 C ALA A 11 -4.685 -0.338 2.369 1.00 0.00 C ATOM 169 O ALA A 11 -5.108 0.537 3.126 1.00 0.00 O ATOM 170 CB ALA A 11 -2.404 -0.444 1.248 1.00 0.00 C ATOM 0 H ALA A 11 -2.594 -2.716 1.904 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.838 -0.327 3.369 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.452 0.634 1.094 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.367 -0.743 1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.803 -0.954 0.371 1.00 0.00 H new ATOM 176 N LYS A 12 -5.476 -0.946 1.475 1.00 0.00 N ATOM 177 CA LYS A 12 -6.894 -0.604 1.266 1.00 0.00 C ATOM 178 C LYS A 12 -7.827 -1.114 2.376 1.00 0.00 C ATOM 179 O LYS A 12 -8.878 -0.512 2.595 1.00 0.00 O ATOM 180 CB LYS A 12 -7.340 -1.060 -0.136 1.00 0.00 C ATOM 181 CG LYS A 12 -6.526 -0.322 -1.212 1.00 0.00 C ATOM 182 CD LYS A 12 -7.039 -0.487 -2.648 1.00 0.00 C ATOM 183 CE LYS A 12 -7.089 -1.946 -3.119 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.277 -2.021 -4.592 1.00 0.00 N1+ ATOM 0 H LYS A 12 -5.148 -1.698 0.869 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.977 0.481 1.324 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.202 -2.136 -0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.403 -0.860 -0.271 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.511 0.740 -0.968 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.495 -0.673 -1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.038 -0.057 -2.720 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.398 0.082 -3.321 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.166 -2.455 -2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.904 -2.467 -2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.223 -3.013 -4.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.208 -1.631 -4.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.532 -1.471 -5.066 1.00 0.00 H new ATOM 198 N LYS A 13 -7.431 -2.152 3.129 1.00 0.00 N ATOM 199 CA LYS A 13 -8.152 -2.625 4.331 1.00 0.00 C ATOM 200 C LYS A 13 -7.950 -1.697 5.541 1.00 0.00 C ATOM 201 O LYS A 13 -8.910 -1.410 6.258 1.00 0.00 O ATOM 202 CB LYS A 13 -7.741 -4.080 4.618 1.00 0.00 C ATOM 203 CG LYS A 13 -8.553 -4.721 5.757 1.00 0.00 C ATOM 204 CD LYS A 13 -8.216 -6.205 5.972 1.00 0.00 C ATOM 205 CE LYS A 13 -8.638 -7.077 4.781 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.404 -8.522 5.047 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.593 -2.695 2.922 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.224 -2.598 4.137 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.866 -4.673 3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.682 -4.109 4.874 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.367 -4.174 6.681 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.616 -4.623 5.538 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.144 -6.312 6.136 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.713 -6.561 6.874 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.694 -6.913 4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.081 -6.775 3.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.701 -9.080 4.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.392 -8.682 5.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.955 -8.816 5.879 1.00 0.00 H new ATOM 220 N LYS A 14 -6.729 -1.183 5.740 1.00 0.00 N ATOM 221 CA LYS A 14 -6.376 -0.201 6.791 1.00 0.00 C ATOM 222 C LYS A 14 -6.747 1.248 6.432 1.00 0.00 C ATOM 223 O LYS A 14 -6.835 2.091 7.327 1.00 0.00 O ATOM 224 CB LYS A 14 -4.871 -0.311 7.118 1.00 0.00 C ATOM 225 CG LYS A 14 -4.529 -1.321 8.227 1.00 0.00 C ATOM 226 CD LYS A 14 -4.980 -2.768 7.972 1.00 0.00 C ATOM 227 CE LYS A 14 -4.486 -3.653 9.124 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.965 -5.055 9.000 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.931 -1.443 5.160 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.971 -0.451 7.670 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.335 -0.592 6.211 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.504 0.672 7.414 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.449 -1.317 8.376 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.981 -0.978 9.158 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.066 -2.817 7.898 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.580 -3.126 7.023 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.396 -3.644 9.146 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.827 -3.237 10.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.607 -5.616 9.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.005 -5.068 9.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.618 -5.463 8.108 1.00 0.00 H new ATOM 242 N GLY A 15 -6.939 1.553 5.146 1.00 0.00 N ATOM 243 CA GLY A 15 -7.101 2.924 4.638 1.00 0.00 C ATOM 244 C GLY A 15 -5.785 3.721 4.616 1.00 0.00 C ATOM 245 O GLY A 15 -5.802 4.948 4.745 1.00 0.00 O ATOM 0 H GLY A 15 -6.988 0.845 4.414 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.511 2.885 3.629 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.827 3.451 5.257 1.00 0.00 H new ATOM 249 N LYS A 16 -4.645 3.026 4.494 1.00 0.00 N ATOM 250 CA LYS A 16 -3.275 3.556 4.596 1.00 0.00 C ATOM 251 C LYS A 16 -2.485 3.190 3.334 1.00 0.00 C ATOM 252 O LYS A 16 -1.748 2.206 3.300 1.00 0.00 O ATOM 253 CB LYS A 16 -2.661 3.044 5.916 1.00 0.00 C ATOM 254 CG LYS A 16 -1.434 3.828 6.425 1.00 0.00 C ATOM 255 CD LYS A 16 -0.112 3.640 5.660 1.00 0.00 C ATOM 256 CE LYS A 16 0.356 2.178 5.667 1.00 0.00 C ATOM 257 NZ LYS A 16 1.657 2.014 4.968 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.653 2.023 4.311 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.255 4.645 4.639 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.431 3.067 6.687 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.374 2.001 5.783 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.683 4.889 6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.264 3.551 7.466 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.239 3.975 4.630 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.658 4.269 6.107 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.449 1.831 6.696 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.397 1.553 5.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.941 1.014 4.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.561 2.322 3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.381 2.591 5.442 1.00 0.00 H new ATOM 271 N CYS A 17 -2.682 3.978 2.279 1.00 0.00 N ATOM 272 CA CYS A 17 -2.079 3.804 0.956 1.00 0.00 C ATOM 273 C CYS A 17 -1.704 5.171 0.351 1.00 0.00 C ATOM 274 O CYS A 17 -2.507 6.107 0.415 1.00 0.00 O ATOM 275 CB CYS A 17 -3.101 3.087 0.073 1.00 0.00 C ATOM 276 SG CYS A 17 -2.462 2.521 -1.511 1.00 0.00 S ATOM 0 H CYS A 17 -3.294 4.793 2.324 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.164 3.217 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.493 2.229 0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.939 3.760 -0.108 1.00 0.00 H new ATOM 281 N LYS A 18 -0.500 5.305 -0.226 1.00 0.00 N ATOM 282 CA LYS A 18 0.025 6.586 -0.747 1.00 0.00 C ATOM 283 C LYS A 18 1.121 6.415 -1.802 1.00 0.00 C ATOM 284 O LYS A 18 1.659 5.320 -1.967 1.00 0.00 O ATOM 285 CB LYS A 18 0.517 7.464 0.429 1.00 0.00 C ATOM 286 CG LYS A 18 1.650 6.826 1.258 1.00 0.00 C ATOM 287 CD LYS A 18 2.218 7.773 2.326 1.00 0.00 C ATOM 288 CE LYS A 18 1.183 8.148 3.397 1.00 0.00 C ATOM 289 NZ LYS A 18 1.771 9.030 4.439 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.145 4.524 -0.347 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.798 7.084 -1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.863 8.420 0.035 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.325 7.677 1.087 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.275 5.924 1.742 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.453 6.518 0.589 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.076 7.301 2.805 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.582 8.681 1.844 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.338 8.652 2.927 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.795 7.242 3.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.045 9.264 5.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.561 8.539 4.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.119 9.905 3.997 1.00 0.00 H new ATOM 303 N GLY A 19 1.439 7.503 -2.507 1.00 0.00 N ATOM 304 CA GLY A 19 2.577 7.614 -3.429 1.00 0.00 C ATOM 305 C GLY A 19 2.663 6.459 -4.442 1.00 0.00 C ATOM 306 O GLY A 19 1.683 6.217 -5.158 1.00 0.00 O ATOM 0 H GLY A 19 0.893 8.363 -2.451 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.504 8.557 -3.971 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.500 7.649 -2.851 1.00 0.00 H new ATOM 310 N PRO A 20 3.787 5.717 -4.509 1.00 0.00 N ATOM 311 CA PRO A 20 3.931 4.601 -5.440 1.00 0.00 C ATOM 312 C PRO A 20 2.937 3.470 -5.147 1.00 0.00 C ATOM 313 O PRO A 20 2.370 2.917 -6.084 1.00 0.00 O ATOM 314 CB PRO A 20 5.388 4.143 -5.313 1.00 0.00 C ATOM 315 CG PRO A 20 5.771 4.545 -3.890 1.00 0.00 C ATOM 316 CD PRO A 20 4.977 5.832 -3.671 1.00 0.00 C ATOM 0 HA PRO A 20 3.702 4.906 -6.461 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.485 3.068 -5.465 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.026 4.628 -6.052 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.500 3.776 -3.167 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.844 4.711 -3.792 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.706 5.950 -2.622 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.566 6.706 -3.948 1.00 0.00 H new ATOM 324 N LEU A 21 2.638 3.157 -3.878 1.00 0.00 N ATOM 325 CA LEU A 21 1.690 2.087 -3.544 1.00 0.00 C ATOM 326 C LEU A 21 0.264 2.423 -4.003 1.00 0.00 C ATOM 327 O LEU A 21 -0.434 1.549 -4.505 1.00 0.00 O ATOM 328 CB LEU A 21 1.748 1.783 -2.036 1.00 0.00 C ATOM 329 CG LEU A 21 0.918 0.550 -1.618 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.368 -0.743 -2.300 1.00 0.00 C ATOM 331 CD2 LEU A 21 1.046 0.346 -0.111 1.00 0.00 C ATOM 0 H LEU A 21 3.039 3.630 -3.068 1.00 0.00 H new ATOM 0 HA LEU A 21 1.984 1.189 -4.087 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.787 1.626 -1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.392 2.653 -1.485 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.109 0.752 -1.922 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.743 -1.569 -1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.274 -0.636 -3.381 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.408 -0.946 -2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.462 -0.524 0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.093 0.186 0.147 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.675 1.229 0.409 1.00 0.00 H new ATOM 343 N LYS A 22 -0.148 3.693 -3.913 1.00 0.00 N ATOM 344 CA LYS A 22 -1.434 4.189 -4.437 1.00 0.00 C ATOM 345 C LYS A 22 -1.518 4.060 -5.957 1.00 0.00 C ATOM 346 O LYS A 22 -2.543 3.610 -6.465 1.00 0.00 O ATOM 347 CB LYS A 22 -1.675 5.626 -3.941 1.00 0.00 C ATOM 348 CG LYS A 22 -2.906 6.289 -4.578 1.00 0.00 C ATOM 349 CD LYS A 22 -3.299 7.565 -3.824 1.00 0.00 C ATOM 350 CE LYS A 22 -4.493 8.235 -4.514 1.00 0.00 C ATOM 351 NZ LYS A 22 -4.921 9.466 -3.799 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.410 4.421 -3.467 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.239 3.564 -4.050 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.797 5.614 -2.858 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.793 6.230 -4.156 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.695 6.529 -5.620 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.742 5.589 -4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.553 7.324 -2.792 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.454 8.253 -3.792 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.227 8.485 -5.541 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.326 7.534 -4.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.730 9.892 -4.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.199 9.224 -2.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.134 10.145 -3.775 1.00 0.00 H new ATOM 365 N LEU A 23 -0.437 4.373 -6.671 1.00 0.00 N ATOM 366 CA LEU A 23 -0.350 4.187 -8.126 1.00 0.00 C ATOM 367 C LEU A 23 -0.399 2.699 -8.539 1.00 0.00 C ATOM 368 O LEU A 23 -1.059 2.352 -9.519 1.00 0.00 O ATOM 369 CB LEU A 23 0.924 4.897 -8.626 1.00 0.00 C ATOM 370 CG LEU A 23 1.145 4.849 -10.151 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.018 5.531 -10.931 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.457 5.554 -10.496 1.00 0.00 C ATOM 0 H LEU A 23 0.409 4.765 -6.258 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.224 4.634 -8.600 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.886 5.940 -8.313 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.788 4.448 -8.135 1.00 0.00 H new ATOM 0 HG LEU A 23 1.169 3.797 -10.436 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.225 5.468 -11.999 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.927 5.033 -10.714 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.047 6.578 -10.635 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.615 5.521 -11.574 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.409 6.592 -10.168 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.283 5.052 -9.993 1.00 0.00 H new ATOM 384 N VAL A 24 0.248 1.817 -7.772 1.00 0.00 N ATOM 385 CA VAL A 24 0.286 0.357 -7.994 1.00 0.00 C ATOM 386 C VAL A 24 -1.063 -0.308 -7.680 1.00 0.00 C ATOM 387 O VAL A 24 -1.552 -1.132 -8.455 1.00 0.00 O ATOM 388 CB VAL A 24 1.409 -0.261 -7.130 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.414 -1.795 -7.110 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.792 0.189 -7.618 1.00 0.00 C ATOM 0 H VAL A 24 0.780 2.103 -6.950 1.00 0.00 H new ATOM 0 HA VAL A 24 0.491 0.177 -9.049 1.00 0.00 H new ATOM 0 HB VAL A 24 1.201 0.097 -6.122 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.232 -2.148 -6.482 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.467 -2.157 -6.710 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.547 -2.172 -8.124 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.563 -0.261 -6.992 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.934 -0.127 -8.652 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.864 1.275 -7.558 1.00 0.00 H new ATOM 400 N CYS A 25 -1.663 0.048 -6.544 1.00 0.00 N ATOM 401 CA CYS A 25 -2.825 -0.620 -5.948 1.00 0.00 C ATOM 402 C CYS A 25 -4.177 0.044 -6.290 1.00 0.00 C ATOM 403 O CYS A 25 -5.241 -0.523 -6.015 1.00 0.00 O ATOM 404 CB CYS A 25 -2.556 -0.647 -4.442 1.00 0.00 C ATOM 405 SG CYS A 25 -3.720 -1.569 -3.421 1.00 0.00 S ATOM 0 H CYS A 25 -1.341 0.842 -5.990 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.932 -1.623 -6.360 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.561 -1.064 -4.283 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.532 0.382 -4.083 1.00 0.00 H new ATOM 410 N LYS A 26 -4.137 1.239 -6.894 1.00 0.00 N ATOM 411 CA LYS A 26 -5.291 2.069 -7.309 1.00 0.00 C ATOM 412 C LYS A 26 -6.229 2.381 -6.140 1.00 0.00 C ATOM 413 O LYS A 26 -7.445 2.177 -6.186 1.00 0.00 O ATOM 414 CB LYS A 26 -5.961 1.488 -8.566 1.00 0.00 C ATOM 415 CG LYS A 26 -4.973 1.399 -9.742 1.00 0.00 C ATOM 416 CD LYS A 26 -4.547 2.738 -10.368 1.00 0.00 C ATOM 417 CE LYS A 26 -5.730 3.497 -10.984 1.00 0.00 C ATOM 418 NZ LYS A 26 -5.289 4.738 -11.671 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.248 1.685 -7.123 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.931 3.052 -7.612 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.354 0.496 -8.344 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.809 2.111 -8.849 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.078 0.879 -9.400 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.421 0.783 -10.521 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.077 3.359 -9.606 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.796 2.554 -11.137 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.246 2.851 -11.695 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.447 3.749 -10.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.115 5.224 -12.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.819 5.365 -10.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.624 4.495 -12.433 1.00 0.00 H new ATOM 432 N CYS A 27 -5.587 2.854 -5.076 1.00 0.00 N ATOM 433 CA CYS A 27 -6.194 3.254 -3.801 1.00 0.00 C ATOM 434 C CYS A 27 -7.054 4.535 -3.917 1.00 0.00 C ATOM 435 O CYS A 27 -8.103 4.609 -3.236 1.00 0.00 O ATOM 436 CB CYS A 27 -5.087 3.390 -2.744 1.00 0.00 C ATOM 437 SG CYS A 27 -4.142 1.876 -2.446 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.677 5.461 -4.671 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.574 2.977 -5.075 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.892 2.476 -3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.400 4.177 -3.056 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.537 3.713 -1.805 1.00 0.00 H new