USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 243 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 1 GLY N :NH3+ -116:sc= 0.0626 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 177:sc= 1.09 (180deg=1.08) 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+ -177:sc= 0 (180deg=-0.00723) 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 1 N GLY A 1 10.162 -7.713 3.523 1.00 0.00 N ATOM 2 CA GLY A 1 8.724 -7.728 3.169 1.00 0.00 C ATOM 3 C GLY A 1 7.934 -6.657 3.875 1.00 0.00 C ATOM 4 O GLY A 1 8.464 -5.884 4.674 1.00 0.00 O ATOM 0 H1 GLY A 1 10.725 -7.488 2.678 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.332 -6.993 4.254 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.440 -8.647 3.885 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.619 -7.599 2.092 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.305 -8.703 3.416 1.00 0.00 H new ATOM 10 N LEU A 2 6.635 -6.577 3.602 1.00 0.00 N ATOM 11 CA LEU A 2 5.827 -7.382 2.666 1.00 0.00 C ATOM 12 C LEU A 2 5.970 -6.889 1.206 1.00 0.00 C ATOM 13 O LEU A 2 6.151 -5.686 0.990 1.00 0.00 O ATOM 14 CB LEU A 2 4.350 -7.333 3.113 1.00 0.00 C ATOM 15 CG LEU A 2 4.066 -7.934 4.505 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.607 -7.691 4.891 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.323 -9.442 4.548 1.00 0.00 C ATOM 0 H LEU A 2 6.057 -5.881 4.073 1.00 0.00 H new ATOM 0 HA LEU A 2 6.190 -8.409 2.688 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.020 -6.294 3.109 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.746 -7.862 2.376 1.00 0.00 H new ATOM 0 HG LEU A 2 4.743 -7.443 5.204 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.415 -8.119 5.875 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.411 -6.619 4.917 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.953 -8.162 4.157 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.109 -9.819 5.548 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.677 -9.942 3.826 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.366 -9.641 4.301 1.00 0.00 H new ATOM 29 N PRO A 3 5.887 -7.779 0.197 1.00 0.00 N ATOM 30 CA PRO A 3 5.947 -7.397 -1.215 1.00 0.00 C ATOM 31 C PRO A 3 4.628 -6.756 -1.672 1.00 0.00 C ATOM 32 O PRO A 3 3.564 -7.034 -1.110 1.00 0.00 O ATOM 33 CB PRO A 3 6.242 -8.701 -1.962 1.00 0.00 C ATOM 34 CG PRO A 3 5.494 -9.731 -1.120 1.00 0.00 C ATOM 35 CD PRO A 3 5.673 -9.218 0.309 1.00 0.00 C ATOM 0 HA PRO A 3 6.712 -6.645 -1.409 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.878 -8.673 -2.989 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.311 -8.911 -2.008 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.441 -9.789 -1.397 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.911 -10.730 -1.243 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.793 -9.435 0.914 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.521 -9.702 0.794 1.00 0.00 H new ATOM 43 N ARG A 4 4.672 -5.939 -2.734 1.00 0.00 N ATOM 44 CA ARG A 4 3.525 -5.147 -3.238 1.00 0.00 C ATOM 45 C ARG A 4 2.267 -5.978 -3.525 1.00 0.00 C ATOM 46 O ARG A 4 1.163 -5.516 -3.248 1.00 0.00 O ATOM 47 CB ARG A 4 3.954 -4.369 -4.498 1.00 0.00 C ATOM 48 CG ARG A 4 4.899 -3.202 -4.164 1.00 0.00 C ATOM 49 CD ARG A 4 5.391 -2.500 -5.434 1.00 0.00 C ATOM 50 NE ARG A 4 6.250 -1.343 -5.112 1.00 0.00 N ATOM 51 CZ ARG A 4 6.804 -0.506 -5.971 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.633 -0.618 -7.259 1.00 0.00 N ATOM 53 NH2 ARG A 4 7.551 0.473 -5.549 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.521 -5.803 -3.283 1.00 0.00 H new ATOM 0 HA ARG A 4 3.245 -4.460 -2.439 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.449 -5.048 -5.192 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.069 -3.985 -5.005 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.382 -2.484 -3.527 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.753 -3.574 -3.598 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.946 -3.207 -6.050 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.536 -2.168 -6.022 1.00 0.00 H new ATOM 0 HE ARG A 4 6.435 -1.172 -4.124 1.00 0.00 H new ATOM 0 HH11 ARG A 4 6.055 -1.371 -7.633 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.077 0.047 -7.892 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.712 0.598 -4.549 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.976 1.115 -6.218 1.00 0.00 H new ATOM 67 N LYS A 5 2.427 -7.216 -4.010 1.00 0.00 N ATOM 68 CA LYS A 5 1.322 -8.151 -4.315 1.00 0.00 C ATOM 69 C LYS A 5 0.479 -8.500 -3.080 1.00 0.00 C ATOM 70 O LYS A 5 -0.749 -8.530 -3.164 1.00 0.00 O ATOM 71 CB LYS A 5 1.885 -9.433 -4.956 1.00 0.00 C ATOM 72 CG LYS A 5 2.513 -9.179 -6.338 1.00 0.00 C ATOM 73 CD LYS A 5 3.143 -10.444 -6.946 1.00 0.00 C ATOM 74 CE LYS A 5 2.154 -11.585 -7.238 1.00 0.00 C ATOM 75 NZ LYS A 5 1.197 -11.246 -8.326 1.00 0.00 N1+ ATOM 0 H LYS A 5 3.347 -7.610 -4.208 1.00 0.00 H new ATOM 0 HA LYS A 5 0.657 -7.646 -5.016 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.635 -9.866 -4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.085 -10.167 -5.054 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.749 -8.797 -7.015 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.275 -8.405 -6.249 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.645 -10.172 -7.874 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.910 -10.813 -6.265 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.710 -12.481 -7.514 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.598 -11.821 -6.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.553 -12.047 -8.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.646 -10.407 -8.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.723 -11.047 -9.201 1.00 0.00 H new ATOM 89 N ILE A 6 1.130 -8.723 -1.935 1.00 0.00 N ATOM 90 CA ILE A 6 0.482 -8.998 -0.643 1.00 0.00 C ATOM 91 C ILE A 6 0.076 -7.678 0.033 1.00 0.00 C ATOM 92 O ILE A 6 -1.054 -7.540 0.504 1.00 0.00 O ATOM 93 CB ILE A 6 1.416 -9.860 0.245 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.446 -11.353 -0.163 1.00 0.00 C ATOM 95 CG2 ILE A 6 1.001 -9.822 1.729 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.941 -11.685 -1.576 1.00 0.00 C ATOM 0 H ILE A 6 2.148 -8.718 -1.876 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.431 -9.572 -0.800 1.00 0.00 H new ATOM 0 HB ILE A 6 2.401 -9.416 0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.077 -11.885 0.549 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.437 -11.752 -0.056 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.683 -10.440 2.313 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.040 -8.795 2.092 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.014 -10.205 1.833 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.910 -12.764 -1.728 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.300 -11.196 -2.310 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.965 -11.331 -1.695 1.00 0.00 H new ATOM 108 N LEU A 7 0.974 -6.688 0.047 1.00 0.00 N ATOM 109 CA LEU A 7 0.789 -5.411 0.742 1.00 0.00 C ATOM 110 C LEU A 7 -0.383 -4.590 0.179 1.00 0.00 C ATOM 111 O LEU A 7 -1.047 -3.890 0.940 1.00 0.00 O ATOM 112 CB LEU A 7 2.128 -4.649 0.698 1.00 0.00 C ATOM 113 CG LEU A 7 2.166 -3.320 1.477 1.00 0.00 C ATOM 114 CD1 LEU A 7 1.820 -3.485 2.959 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.575 -2.729 1.392 1.00 0.00 C ATOM 0 H LEU A 7 1.870 -6.754 -0.436 1.00 0.00 H new ATOM 0 HA LEU A 7 0.511 -5.598 1.779 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.909 -5.301 1.089 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.375 -4.445 -0.344 1.00 0.00 H new ATOM 0 HG LEU A 7 1.419 -2.669 1.023 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.864 -2.514 3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.815 -3.896 3.054 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.535 -4.163 3.426 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.609 -1.788 1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.290 -3.428 1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.832 -2.549 0.348 1.00 0.00 H new ATOM 127 N CYS A 8 -0.710 -4.726 -1.108 1.00 0.00 N ATOM 128 CA CYS A 8 -1.877 -4.084 -1.723 1.00 0.00 C ATOM 129 C CYS A 8 -3.202 -4.471 -1.039 1.00 0.00 C ATOM 130 O CYS A 8 -4.051 -3.609 -0.808 1.00 0.00 O ATOM 131 CB CYS A 8 -1.884 -4.428 -3.220 1.00 0.00 C ATOM 132 SG CYS A 8 -3.336 -3.870 -4.157 1.00 0.00 S ATOM 0 H CYS A 8 -0.167 -5.291 -1.761 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.795 -3.005 -1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.994 -3.996 -3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.802 -5.510 -3.325 1.00 0.00 H new ATOM 137 N ALA A 9 -3.363 -5.727 -0.611 1.00 0.00 N ATOM 138 CA ALA A 9 -4.558 -6.181 0.108 1.00 0.00 C ATOM 139 C ALA A 9 -4.715 -5.570 1.511 1.00 0.00 C ATOM 140 O ALA A 9 -5.773 -5.694 2.126 1.00 0.00 O ATOM 141 CB ALA A 9 -4.490 -7.697 0.246 1.00 0.00 C ATOM 0 H ALA A 9 -2.667 -6.459 -0.754 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.419 -5.853 -0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.371 -8.054 0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.456 -8.151 -0.744 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.594 -7.972 0.802 1.00 0.00 H new ATOM 147 N ILE A 10 -3.655 -4.953 2.033 1.00 0.00 N ATOM 148 CA ILE A 10 -3.556 -4.425 3.396 1.00 0.00 C ATOM 149 C ILE A 10 -3.599 -2.894 3.346 1.00 0.00 C ATOM 150 O ILE A 10 -4.338 -2.276 4.108 1.00 0.00 O ATOM 151 CB ILE A 10 -2.277 -4.989 4.061 1.00 0.00 C ATOM 152 CG1 ILE A 10 -2.294 -6.540 4.053 1.00 0.00 C ATOM 153 CG2 ILE A 10 -2.126 -4.456 5.498 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.955 -7.192 4.402 1.00 0.00 C ATOM 0 H ILE A 10 -2.803 -4.800 1.494 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.398 -4.741 4.011 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.417 -4.652 3.481 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.047 -6.886 4.761 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.604 -6.882 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.220 -4.866 5.945 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.060 -3.368 5.478 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.991 -4.756 6.090 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.060 -8.277 4.372 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.200 -6.880 3.681 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.650 -6.884 5.402 1.00 0.00 H new ATOM 166 N ALA A 11 -2.892 -2.288 2.388 1.00 0.00 N ATOM 167 CA ALA A 11 -2.789 -0.846 2.188 1.00 0.00 C ATOM 168 C ALA A 11 -4.165 -0.167 2.060 1.00 0.00 C ATOM 169 O ALA A 11 -4.454 0.770 2.806 1.00 0.00 O ATOM 170 CB ALA A 11 -1.913 -0.612 0.949 1.00 0.00 C ATOM 0 H ALA A 11 -2.353 -2.816 1.702 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.331 -0.387 3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.815 0.459 0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.926 -1.044 1.114 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.375 -1.084 0.082 1.00 0.00 H new ATOM 176 N LYS A 12 -5.048 -0.662 1.179 1.00 0.00 N ATOM 177 CA LYS A 12 -6.408 -0.120 1.011 1.00 0.00 C ATOM 178 C LYS A 12 -7.458 -0.720 1.954 1.00 0.00 C ATOM 179 O LYS A 12 -8.425 -0.028 2.269 1.00 0.00 O ATOM 180 CB LYS A 12 -6.818 -0.131 -0.468 1.00 0.00 C ATOM 181 CG LYS A 12 -6.892 -1.510 -1.135 1.00 0.00 C ATOM 182 CD LYS A 12 -7.090 -1.338 -2.647 1.00 0.00 C ATOM 183 CE LYS A 12 -7.060 -2.697 -3.355 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.216 -2.540 -4.825 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.841 -1.448 0.563 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.369 0.922 1.330 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.794 0.347 -0.558 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.110 0.483 -1.025 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.978 -2.070 -0.939 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.715 -2.086 -0.713 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.041 -0.843 -2.840 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.308 -0.695 -3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.119 -3.202 -3.138 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.858 -3.330 -2.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.141 -3.471 -5.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.147 -2.125 -5.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.469 -1.914 -5.188 1.00 0.00 H new ATOM 198 N LYS A 13 -7.245 -1.930 2.497 1.00 0.00 N ATOM 199 CA LYS A 13 -8.081 -2.467 3.595 1.00 0.00 C ATOM 200 C LYS A 13 -7.972 -1.641 4.891 1.00 0.00 C ATOM 201 O LYS A 13 -8.988 -1.399 5.545 1.00 0.00 O ATOM 202 CB LYS A 13 -7.726 -3.945 3.809 1.00 0.00 C ATOM 203 CG LYS A 13 -8.622 -4.659 4.836 1.00 0.00 C ATOM 204 CD LYS A 13 -8.242 -6.137 5.022 1.00 0.00 C ATOM 205 CE LYS A 13 -8.476 -6.967 3.752 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.159 -8.403 3.970 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.501 -2.559 2.196 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.129 -2.389 3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.796 -4.467 2.855 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.688 -4.016 4.135 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.551 -4.145 5.795 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.662 -4.592 4.515 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.193 -6.206 5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.825 -6.559 5.841 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.515 -6.867 3.438 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.859 -6.576 2.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.329 -8.933 3.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.161 -8.500 4.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.765 -8.782 4.725 1.00 0.00 H new ATOM 220 N LYS A 14 -6.766 -1.171 5.242 1.00 0.00 N ATOM 221 CA LYS A 14 -6.493 -0.312 6.420 1.00 0.00 C ATOM 222 C LYS A 14 -6.604 1.195 6.130 1.00 0.00 C ATOM 223 O LYS A 14 -6.663 1.989 7.070 1.00 0.00 O ATOM 224 CB LYS A 14 -5.110 -0.658 7.018 1.00 0.00 C ATOM 225 CG LYS A 14 -5.095 -1.869 7.969 1.00 0.00 C ATOM 226 CD LYS A 14 -5.551 -3.201 7.350 1.00 0.00 C ATOM 227 CE LYS A 14 -5.280 -4.399 8.272 1.00 0.00 C ATOM 228 NZ LYS A 14 -6.105 -4.369 9.511 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.925 -1.380 4.704 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.274 -0.528 7.149 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.415 -0.849 6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.736 0.213 7.557 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.083 -1.995 8.354 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.735 -1.647 8.823 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.617 -3.150 7.130 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.036 -3.353 6.401 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.481 -5.323 7.729 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.224 -4.412 8.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.882 -5.199 10.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.896 -3.502 10.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.113 -4.385 9.257 1.00 0.00 H new ATOM 242 N GLY A 15 -6.626 1.603 4.858 1.00 0.00 N ATOM 243 CA GLY A 15 -6.640 3.017 4.444 1.00 0.00 C ATOM 244 C GLY A 15 -5.287 3.727 4.620 1.00 0.00 C ATOM 245 O GLY A 15 -5.244 4.941 4.837 1.00 0.00 O ATOM 0 H GLY A 15 -6.635 0.953 4.072 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.938 3.077 3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.397 3.548 5.022 1.00 0.00 H new ATOM 249 N LYS A 16 -4.184 2.968 4.555 1.00 0.00 N ATOM 250 CA LYS A 16 -2.792 3.399 4.763 1.00 0.00 C ATOM 251 C LYS A 16 -1.978 3.151 3.485 1.00 0.00 C ATOM 252 O LYS A 16 -1.173 2.222 3.399 1.00 0.00 O ATOM 253 CB LYS A 16 -2.254 2.676 6.014 1.00 0.00 C ATOM 254 CG LYS A 16 -0.898 3.180 6.539 1.00 0.00 C ATOM 255 CD LYS A 16 -0.961 4.616 7.090 1.00 0.00 C ATOM 256 CE LYS A 16 0.368 5.065 7.717 1.00 0.00 C ATOM 257 NZ LYS A 16 0.655 4.377 9.005 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.243 1.972 4.342 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.715 4.470 4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.991 2.771 6.812 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.164 1.614 5.788 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.548 2.511 7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.165 3.138 5.734 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.228 5.300 6.284 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.752 4.680 7.837 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.180 4.870 7.017 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.342 6.142 7.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.536 4.753 9.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.129 4.541 9.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.759 3.356 8.838 1.00 0.00 H new ATOM 271 N CYS A 17 -2.250 3.958 2.460 1.00 0.00 N ATOM 272 CA CYS A 17 -1.717 3.823 1.104 1.00 0.00 C ATOM 273 C CYS A 17 -1.433 5.204 0.482 1.00 0.00 C ATOM 274 O CYS A 17 -2.268 6.109 0.575 1.00 0.00 O ATOM 275 CB CYS A 17 -2.759 3.070 0.275 1.00 0.00 C ATOM 276 SG CYS A 17 -2.188 2.583 -1.363 1.00 0.00 S ATOM 0 H CYS A 17 -2.875 4.758 2.556 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.773 3.279 1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.065 2.178 0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.644 3.697 0.167 1.00 0.00 H new ATOM 281 N LYS A 18 -0.268 5.365 -0.158 1.00 0.00 N ATOM 282 CA LYS A 18 0.183 6.615 -0.804 1.00 0.00 C ATOM 283 C LYS A 18 1.244 6.367 -1.881 1.00 0.00 C ATOM 284 O LYS A 18 1.755 5.252 -2.004 1.00 0.00 O ATOM 285 CB LYS A 18 0.690 7.603 0.275 1.00 0.00 C ATOM 286 CG LYS A 18 1.878 7.075 1.099 1.00 0.00 C ATOM 287 CD LYS A 18 2.396 8.155 2.063 1.00 0.00 C ATOM 288 CE LYS A 18 3.691 7.741 2.781 1.00 0.00 C ATOM 289 NZ LYS A 18 3.481 6.636 3.754 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.411 4.609 -0.246 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.670 7.056 -1.319 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.982 8.535 -0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.132 7.839 0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.572 6.194 1.663 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.680 6.763 0.430 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.572 9.077 1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.628 8.372 2.805 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.429 7.432 2.041 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.104 8.605 3.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.385 6.397 4.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.798 6.936 4.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.113 5.800 3.256 1.00 0.00 H new ATOM 303 N GLY A 19 1.563 7.407 -2.655 1.00 0.00 N ATOM 304 CA GLY A 19 2.680 7.441 -3.610 1.00 0.00 C ATOM 305 C GLY A 19 2.715 6.230 -4.557 1.00 0.00 C ATOM 306 O GLY A 19 1.730 5.997 -5.268 1.00 0.00 O ATOM 0 H GLY A 19 1.035 8.279 -2.636 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.613 8.354 -4.202 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.619 7.487 -3.058 1.00 0.00 H new ATOM 310 N PRO A 20 3.805 5.435 -4.577 1.00 0.00 N ATOM 311 CA PRO A 20 3.913 4.276 -5.458 1.00 0.00 C ATOM 312 C PRO A 20 2.870 3.198 -5.136 1.00 0.00 C ATOM 313 O PRO A 20 2.285 2.643 -6.058 1.00 0.00 O ATOM 314 CB PRO A 20 5.348 3.764 -5.293 1.00 0.00 C ATOM 315 CG PRO A 20 5.730 4.210 -3.882 1.00 0.00 C ATOM 316 CD PRO A 20 4.989 5.538 -3.731 1.00 0.00 C ATOM 0 HA PRO A 20 3.708 4.549 -6.493 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.402 2.680 -5.399 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.014 4.191 -6.042 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.417 3.485 -3.131 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.808 4.334 -3.776 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.712 5.714 -2.692 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.618 6.373 -4.040 1.00 0.00 H new ATOM 324 N LEU A 21 2.557 2.934 -3.860 1.00 0.00 N ATOM 325 CA LEU A 21 1.574 1.904 -3.485 1.00 0.00 C ATOM 326 C LEU A 21 0.173 2.262 -4.015 1.00 0.00 C ATOM 327 O LEU A 21 -0.527 1.409 -4.557 1.00 0.00 O ATOM 328 CB LEU A 21 1.585 1.717 -1.948 1.00 0.00 C ATOM 329 CG LEU A 21 1.355 0.281 -1.427 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.154 -0.444 -2.035 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.585 -0.592 -1.667 1.00 0.00 C ATOM 0 H LEU A 21 2.972 3.421 -3.066 1.00 0.00 H new ATOM 0 HA LEU A 21 1.849 0.955 -3.946 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.545 2.068 -1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.818 2.362 -1.520 1.00 0.00 H new ATOM 0 HG LEU A 21 1.154 0.419 -0.365 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.077 -1.443 -1.606 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.756 0.115 -1.819 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.284 -0.522 -3.114 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.396 -1.598 -1.291 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.796 -0.638 -2.735 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.442 -0.165 -1.146 1.00 0.00 H new ATOM 343 N LYS A 22 -0.202 3.546 -3.950 1.00 0.00 N ATOM 344 CA LYS A 22 -1.477 4.073 -4.465 1.00 0.00 C ATOM 345 C LYS A 22 -1.589 3.894 -5.980 1.00 0.00 C ATOM 346 O LYS A 22 -2.622 3.434 -6.461 1.00 0.00 O ATOM 347 CB LYS A 22 -1.597 5.544 -4.041 1.00 0.00 C ATOM 348 CG LYS A 22 -2.932 6.182 -4.450 1.00 0.00 C ATOM 349 CD LYS A 22 -3.049 7.620 -3.926 1.00 0.00 C ATOM 350 CE LYS A 22 -2.162 8.595 -4.714 1.00 0.00 C ATOM 351 NZ LYS A 22 -2.371 10.001 -4.274 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.385 4.266 -3.528 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.309 3.511 -4.041 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.484 5.614 -2.959 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.779 6.112 -4.485 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.020 6.181 -5.536 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.757 5.584 -4.063 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.088 7.945 -3.988 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.769 7.646 -2.873 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.115 8.323 -4.582 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.382 8.509 -5.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.757 10.633 -4.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.365 10.267 -4.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.137 10.087 -3.264 1.00 0.00 H new ATOM 365 N LEU A 23 -0.510 4.182 -6.711 1.00 0.00 N ATOM 366 CA LEU A 23 -0.410 3.964 -8.161 1.00 0.00 C ATOM 367 C LEU A 23 -0.506 2.467 -8.526 1.00 0.00 C ATOM 368 O LEU A 23 -1.265 2.091 -9.421 1.00 0.00 O ATOM 369 CB LEU A 23 0.898 4.637 -8.637 1.00 0.00 C ATOM 370 CG LEU A 23 1.209 4.674 -10.149 1.00 0.00 C ATOM 371 CD1 LEU A 23 1.722 3.345 -10.708 1.00 0.00 C ATOM 372 CD2 LEU A 23 0.023 5.149 -10.990 1.00 0.00 C ATOM 0 H LEU A 23 0.337 4.581 -6.306 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.253 4.419 -8.682 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.890 5.666 -8.277 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.728 4.132 -8.142 1.00 0.00 H new ATOM 0 HG LEU A 23 2.014 5.404 -10.229 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.918 3.450 -11.775 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.643 3.066 -10.196 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.971 2.571 -10.552 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.303 5.154 -12.043 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.821 4.476 -10.842 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.259 6.157 -10.685 1.00 0.00 H new ATOM 384 N VAL A 24 0.212 1.604 -7.800 1.00 0.00 N ATOM 385 CA VAL A 24 0.290 0.144 -8.023 1.00 0.00 C ATOM 386 C VAL A 24 -1.035 -0.573 -7.725 1.00 0.00 C ATOM 387 O VAL A 24 -1.420 -1.496 -8.445 1.00 0.00 O ATOM 388 CB VAL A 24 1.418 -0.437 -7.141 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.462 -1.970 -7.084 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.793 0.034 -7.630 1.00 0.00 C ATOM 0 H VAL A 24 0.779 1.908 -7.009 1.00 0.00 H new ATOM 0 HA VAL A 24 0.504 -0.022 -9.079 1.00 0.00 H new ATOM 0 HB VAL A 24 1.189 -0.067 -6.142 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.284 -2.287 -6.443 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.522 -2.346 -6.681 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.611 -2.367 -8.088 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.570 -0.388 -6.993 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.947 -0.296 -8.657 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.841 1.122 -7.588 1.00 0.00 H new ATOM 400 N CYS A 25 -1.724 -0.161 -6.660 1.00 0.00 N ATOM 401 CA CYS A 25 -2.836 -0.893 -6.042 1.00 0.00 C ATOM 402 C CYS A 25 -4.213 -0.253 -6.301 1.00 0.00 C ATOM 403 O CYS A 25 -5.252 -0.873 -6.053 1.00 0.00 O ATOM 404 CB CYS A 25 -2.520 -0.964 -4.545 1.00 0.00 C ATOM 405 SG CYS A 25 -3.631 -1.957 -3.531 1.00 0.00 S ATOM 0 H CYS A 25 -1.519 0.719 -6.187 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.916 -1.885 -6.486 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.510 -1.357 -4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.514 0.052 -4.150 1.00 0.00 H new ATOM 410 N LYS A 26 -4.221 0.990 -6.797 1.00 0.00 N ATOM 411 CA LYS A 26 -5.399 1.846 -7.005 1.00 0.00 C ATOM 412 C LYS A 26 -6.239 2.010 -5.728 1.00 0.00 C ATOM 413 O LYS A 26 -7.414 1.642 -5.658 1.00 0.00 O ATOM 414 CB LYS A 26 -6.151 1.421 -8.284 1.00 0.00 C ATOM 415 CG LYS A 26 -6.489 2.640 -9.152 1.00 0.00 C ATOM 416 CD LYS A 26 -7.560 3.557 -8.535 1.00 0.00 C ATOM 417 CE LYS A 26 -7.816 4.812 -9.381 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.485 4.505 -10.674 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.358 1.453 -7.081 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.081 2.870 -7.201 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.540 0.722 -8.855 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.068 0.896 -8.014 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.581 3.218 -9.321 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.834 2.297 -10.127 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.491 3.001 -8.425 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.246 3.855 -7.534 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.433 5.508 -8.813 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.868 5.313 -9.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.634 5.386 -11.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.886 3.862 -11.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.403 4.052 -10.491 1.00 0.00 H new ATOM 432 N CYS A 27 -5.573 2.542 -4.703 1.00 0.00 N ATOM 433 CA CYS A 27 -6.123 2.812 -3.369 1.00 0.00 C ATOM 434 C CYS A 27 -7.140 3.977 -3.370 1.00 0.00 C ATOM 435 O CYS A 27 -8.162 3.876 -2.651 1.00 0.00 O ATOM 436 CB CYS A 27 -4.960 3.063 -2.396 1.00 0.00 C ATOM 437 SG CYS A 27 -3.810 1.682 -2.181 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.911 4.990 -4.072 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.592 2.809 -4.781 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.687 1.939 -3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.398 3.930 -2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.374 3.323 -1.422 1.00 0.00 H new TER 443 CYS A 27