USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=2 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+ -133:sc= 0.0658 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 1.02 (180deg=1.02) 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+ -170:sc= 1.26 (180deg=1.26) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.293 -6.321 5.391 1.00 0.00 N ATOM 2 CA GLY A 1 8.215 -5.787 4.527 1.00 0.00 C ATOM 3 C GLY A 1 7.393 -6.899 3.889 1.00 0.00 C ATOM 4 O GLY A 1 7.427 -8.045 4.343 1.00 0.00 O ATOM 0 H1 GLY A 1 9.292 -5.815 6.300 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.133 -7.335 5.559 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.212 -6.189 4.922 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.561 -5.146 5.118 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.651 -5.164 3.746 1.00 0.00 H new ATOM 10 N LEU A 2 6.644 -6.569 2.830 1.00 0.00 N ATOM 11 CA LEU A 2 5.798 -7.493 2.053 1.00 0.00 C ATOM 12 C LEU A 2 5.936 -7.245 0.533 1.00 0.00 C ATOM 13 O LEU A 2 6.151 -6.097 0.129 1.00 0.00 O ATOM 14 CB LEU A 2 4.321 -7.318 2.468 1.00 0.00 C ATOM 15 CG LEU A 2 3.936 -7.869 3.851 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.497 -7.460 4.170 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.022 -9.396 3.908 1.00 0.00 C ATOM 0 H LEU A 2 6.607 -5.614 2.474 1.00 0.00 H new ATOM 0 HA LEU A 2 6.129 -8.510 2.264 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.082 -6.255 2.444 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.695 -7.803 1.719 1.00 0.00 H new ATOM 0 HG LEU A 2 4.639 -7.457 4.575 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.217 -7.848 5.150 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.420 -6.373 4.174 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.827 -7.868 3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.741 -9.739 4.904 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.344 -9.826 3.171 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.042 -9.711 3.690 1.00 0.00 H new ATOM 29 N PRO A 3 5.752 -8.274 -0.323 1.00 0.00 N ATOM 30 CA PRO A 3 5.600 -8.104 -1.771 1.00 0.00 C ATOM 31 C PRO A 3 4.412 -7.197 -2.119 1.00 0.00 C ATOM 32 O PRO A 3 3.378 -7.256 -1.450 1.00 0.00 O ATOM 33 CB PRO A 3 5.389 -9.515 -2.341 1.00 0.00 C ATOM 34 CG PRO A 3 5.992 -10.431 -1.279 1.00 0.00 C ATOM 35 CD PRO A 3 5.690 -9.687 0.019 1.00 0.00 C ATOM 0 HA PRO A 3 6.480 -7.621 -2.196 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.332 -9.728 -2.500 1.00 0.00 H new ATOM 0 HB3 PRO A 3 5.887 -9.636 -3.303 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.537 -11.421 -1.293 1.00 0.00 H new ATOM 0 HG3 PRO A 3 7.063 -10.570 -1.426 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.707 -9.955 0.406 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.416 -9.936 0.793 1.00 0.00 H new ATOM 43 N ARG A 4 4.511 -6.400 -3.193 1.00 0.00 N ATOM 44 CA ARG A 4 3.489 -5.403 -3.588 1.00 0.00 C ATOM 45 C ARG A 4 2.083 -5.996 -3.746 1.00 0.00 C ATOM 46 O ARG A 4 1.114 -5.389 -3.292 1.00 0.00 O ATOM 47 CB ARG A 4 3.926 -4.699 -4.889 1.00 0.00 C ATOM 48 CG ARG A 4 5.097 -3.719 -4.702 1.00 0.00 C ATOM 49 CD ARG A 4 4.654 -2.407 -4.033 1.00 0.00 C ATOM 50 NE ARG A 4 5.792 -1.510 -3.750 1.00 0.00 N ATOM 51 CZ ARG A 4 6.448 -0.731 -4.594 1.00 0.00 C ATOM 52 NH1 ARG A 4 6.174 -0.687 -5.867 1.00 0.00 N ATOM 53 NH2 ARG A 4 7.414 0.031 -4.166 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.312 -6.425 -3.824 1.00 0.00 H new ATOM 0 HA ARG A 4 3.421 -4.681 -2.774 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.210 -5.454 -5.622 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.074 -4.158 -5.302 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.870 -4.191 -4.096 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.542 -3.498 -5.672 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.942 -1.894 -4.680 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.133 -2.634 -3.103 1.00 0.00 H new ATOM 0 HE ARG A 4 6.113 -1.488 -2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.428 -1.268 -6.248 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.706 -0.071 -6.482 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.666 0.028 -3.178 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.918 0.631 -4.819 1.00 0.00 H new ATOM 67 N LYS A 5 1.973 -7.208 -4.302 1.00 0.00 N ATOM 68 CA LYS A 5 0.698 -7.934 -4.489 1.00 0.00 C ATOM 69 C LYS A 5 0.014 -8.358 -3.179 1.00 0.00 C ATOM 70 O LYS A 5 -1.204 -8.538 -3.162 1.00 0.00 O ATOM 71 CB LYS A 5 0.910 -9.122 -5.448 1.00 0.00 C ATOM 72 CG LYS A 5 1.804 -10.239 -4.875 1.00 0.00 C ATOM 73 CD LYS A 5 2.110 -11.348 -5.894 1.00 0.00 C ATOM 74 CE LYS A 5 0.853 -12.136 -6.291 1.00 0.00 C ATOM 75 NZ LYS A 5 1.174 -13.236 -7.237 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.781 -7.728 -4.644 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.003 -7.232 -4.939 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.061 -9.545 -5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.354 -8.754 -6.373 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.741 -9.804 -4.528 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.315 -10.678 -4.005 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.556 -10.907 -6.785 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.847 -12.032 -5.473 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.384 -12.549 -5.398 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.129 -11.461 -6.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.302 -13.747 -7.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.599 -12.839 -8.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.846 -13.893 -6.791 1.00 0.00 H new ATOM 89 N ILE A 6 0.774 -8.480 -2.085 1.00 0.00 N ATOM 90 CA ILE A 6 0.267 -8.779 -0.732 1.00 0.00 C ATOM 91 C ILE A 6 0.054 -7.478 0.051 1.00 0.00 C ATOM 92 O ILE A 6 -1.023 -7.253 0.604 1.00 0.00 O ATOM 93 CB ILE A 6 1.209 -9.756 0.012 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.437 -11.041 -0.820 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.615 -10.083 1.393 1.00 0.00 C ATOM 96 CD1 ILE A 6 2.306 -12.112 -0.149 1.00 0.00 C ATOM 0 H ILE A 6 1.788 -8.371 -2.112 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.698 -9.277 -0.820 1.00 0.00 H new ATOM 0 HB ILE A 6 2.182 -9.284 0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.467 -11.479 -1.055 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.899 -10.763 -1.767 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.276 -10.771 1.920 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.512 -9.165 1.971 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.364 -10.545 1.268 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.404 -12.970 -0.814 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.293 -11.701 0.060 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.839 -12.427 0.784 1.00 0.00 H new ATOM 108 N LEU A 7 1.048 -6.582 0.040 1.00 0.00 N ATOM 109 CA LEU A 7 1.012 -5.270 0.696 1.00 0.00 C ATOM 110 C LEU A 7 -0.199 -4.434 0.256 1.00 0.00 C ATOM 111 O LEU A 7 -0.781 -3.718 1.066 1.00 0.00 O ATOM 112 CB LEU A 7 2.331 -4.545 0.362 1.00 0.00 C ATOM 113 CG LEU A 7 2.513 -3.170 1.032 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.509 -3.251 2.560 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.843 -2.564 0.586 1.00 0.00 C ATOM 0 H LEU A 7 1.930 -6.757 -0.442 1.00 0.00 H new ATOM 0 HA LEU A 7 0.908 -5.406 1.772 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.163 -5.186 0.654 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.392 -4.415 -0.719 1.00 0.00 H new ATOM 0 HG LEU A 7 1.669 -2.552 0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.641 -2.253 2.978 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.559 -3.664 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.324 -3.894 2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.976 -1.591 1.058 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.660 -3.224 0.879 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.843 -2.445 -0.497 1.00 0.00 H new ATOM 127 N CYS A 8 -0.625 -4.574 -1.002 1.00 0.00 N ATOM 128 CA CYS A 8 -1.796 -3.896 -1.558 1.00 0.00 C ATOM 129 C CYS A 8 -3.106 -4.251 -0.823 1.00 0.00 C ATOM 130 O CYS A 8 -3.947 -3.378 -0.589 1.00 0.00 O ATOM 131 CB CYS A 8 -1.868 -4.253 -3.050 1.00 0.00 C ATOM 132 SG CYS A 8 -3.320 -3.641 -3.942 1.00 0.00 S ATOM 0 H CYS A 8 -0.153 -5.176 -1.677 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.685 -2.820 -1.424 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.975 -3.865 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.838 -5.338 -3.146 1.00 0.00 H new ATOM 137 N ALA A 9 -3.265 -5.508 -0.394 1.00 0.00 N ATOM 138 CA ALA A 9 -4.449 -5.949 0.344 1.00 0.00 C ATOM 139 C ALA A 9 -4.469 -5.373 1.769 1.00 0.00 C ATOM 140 O ALA A 9 -5.526 -4.985 2.267 1.00 0.00 O ATOM 141 CB ALA A 9 -4.482 -7.480 0.350 1.00 0.00 C ATOM 0 H ALA A 9 -2.577 -6.245 -0.549 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.346 -5.574 -0.150 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.360 -7.823 0.897 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.527 -7.847 -0.675 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.582 -7.861 0.832 1.00 0.00 H new ATOM 147 N ILE A 10 -3.295 -5.254 2.399 1.00 0.00 N ATOM 148 CA ILE A 10 -3.120 -4.613 3.709 1.00 0.00 C ATOM 149 C ILE A 10 -3.414 -3.111 3.607 1.00 0.00 C ATOM 150 O ILE A 10 -4.202 -2.582 4.387 1.00 0.00 O ATOM 151 CB ILE A 10 -1.690 -4.861 4.250 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.264 -6.348 4.213 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.540 -4.283 5.669 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.140 -7.314 5.021 1.00 0.00 C ATOM 0 H ILE A 10 -2.423 -5.607 2.006 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.827 -5.055 4.412 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.013 -4.338 3.575 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.255 -6.678 3.174 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.240 -6.422 4.580 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.529 -4.467 6.032 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.728 -3.209 5.646 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.257 -4.763 6.335 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.750 -8.327 4.924 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.132 -7.021 6.071 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.162 -7.281 4.643 1.00 0.00 H new ATOM 166 N ALA A 11 -2.825 -2.436 2.617 1.00 0.00 N ATOM 167 CA ALA A 11 -2.865 -0.985 2.448 1.00 0.00 C ATOM 168 C ALA A 11 -4.299 -0.434 2.367 1.00 0.00 C ATOM 169 O ALA A 11 -4.657 0.485 3.108 1.00 0.00 O ATOM 170 CB ALA A 11 -2.052 -0.654 1.189 1.00 0.00 C ATOM 0 H ALA A 11 -2.289 -2.903 1.886 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.432 -0.501 3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.056 0.424 1.026 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.026 -0.997 1.318 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.496 -1.153 0.328 1.00 0.00 H new ATOM 176 N LYS A 12 -5.143 -1.036 1.520 1.00 0.00 N ATOM 177 CA LYS A 12 -6.549 -0.637 1.329 1.00 0.00 C ATOM 178 C LYS A 12 -7.489 -1.090 2.459 1.00 0.00 C ATOM 179 O LYS A 12 -8.478 -0.403 2.715 1.00 0.00 O ATOM 180 CB LYS A 12 -7.034 -1.088 -0.061 1.00 0.00 C ATOM 181 CG LYS A 12 -6.215 -0.389 -1.162 1.00 0.00 C ATOM 182 CD LYS A 12 -6.754 -0.562 -2.587 1.00 0.00 C ATOM 183 CE LYS A 12 -6.834 -2.025 -3.036 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.067 -2.119 -4.501 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.867 -1.827 0.938 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.584 0.451 1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.936 -2.169 -0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.092 -0.853 -0.179 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.167 0.676 -0.936 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.194 -0.768 -1.129 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.747 -0.116 -2.648 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.115 -0.012 -3.278 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.909 -2.540 -2.777 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.640 -2.530 -2.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.117 -3.119 -4.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.962 -1.647 -4.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.285 -1.657 -5.007 1.00 0.00 H new ATOM 198 N LYS A 13 -7.170 -2.171 3.189 1.00 0.00 N ATOM 199 CA LYS A 13 -7.915 -2.589 4.401 1.00 0.00 C ATOM 200 C LYS A 13 -7.609 -1.722 5.630 1.00 0.00 C ATOM 201 O LYS A 13 -8.522 -1.409 6.396 1.00 0.00 O ATOM 202 CB LYS A 13 -7.666 -4.078 4.699 1.00 0.00 C ATOM 203 CG LYS A 13 -8.455 -4.980 3.736 1.00 0.00 C ATOM 204 CD LYS A 13 -8.184 -6.466 4.020 1.00 0.00 C ATOM 205 CE LYS A 13 -9.109 -7.395 3.218 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.863 -7.326 1.752 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.388 -2.785 2.960 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.973 -2.441 4.184 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.601 -4.295 4.614 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.955 -4.299 5.727 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.521 -4.777 3.834 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.180 -4.747 2.707 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.146 -6.695 3.779 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.314 -6.659 5.085 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.969 -8.421 3.558 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.147 -7.131 3.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.513 -7.972 1.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.022 -6.354 1.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.881 -7.604 1.551 1.00 0.00 H new ATOM 220 N LYS A 14 -6.352 -1.295 5.804 1.00 0.00 N ATOM 221 CA LYS A 14 -5.906 -0.376 6.876 1.00 0.00 C ATOM 222 C LYS A 14 -6.173 1.105 6.557 1.00 0.00 C ATOM 223 O LYS A 14 -6.128 1.939 7.460 1.00 0.00 O ATOM 224 CB LYS A 14 -4.413 -0.621 7.186 1.00 0.00 C ATOM 225 CG LYS A 14 -4.146 -1.737 8.213 1.00 0.00 C ATOM 226 CD LYS A 14 -4.738 -3.114 7.874 1.00 0.00 C ATOM 227 CE LYS A 14 -4.303 -4.133 8.936 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.931 -5.465 8.720 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.591 -1.583 5.189 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.502 -0.598 7.761 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.899 -0.869 6.258 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.975 0.307 7.555 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.068 -1.845 8.332 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.542 -1.420 9.177 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.826 -3.055 7.835 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.401 -3.434 6.888 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.218 -4.236 8.917 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.570 -3.762 9.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.611 -6.124 9.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.966 -5.372 8.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.656 -5.831 7.786 1.00 0.00 H new ATOM 242 N GLY A 15 -6.449 1.437 5.294 1.00 0.00 N ATOM 243 CA GLY A 15 -6.663 2.813 4.824 1.00 0.00 C ATOM 244 C GLY A 15 -5.375 3.644 4.727 1.00 0.00 C ATOM 245 O GLY A 15 -5.429 4.872 4.832 1.00 0.00 O ATOM 0 H GLY A 15 -6.532 0.743 4.551 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.139 2.782 3.844 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.357 3.314 5.499 1.00 0.00 H new ATOM 249 N LYS A 16 -4.218 2.985 4.558 1.00 0.00 N ATOM 250 CA LYS A 16 -2.879 3.597 4.508 1.00 0.00 C ATOM 251 C LYS A 16 -2.147 3.173 3.230 1.00 0.00 C ATOM 252 O LYS A 16 -1.510 2.121 3.176 1.00 0.00 O ATOM 253 CB LYS A 16 -2.115 3.231 5.793 1.00 0.00 C ATOM 254 CG LYS A 16 -0.802 4.023 5.917 1.00 0.00 C ATOM 255 CD LYS A 16 0.002 3.657 7.173 1.00 0.00 C ATOM 256 CE LYS A 16 0.544 2.223 7.094 1.00 0.00 C ATOM 257 NZ LYS A 16 1.386 1.890 8.273 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.187 1.971 4.448 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.955 4.684 4.467 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.744 3.431 6.660 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.898 2.163 5.796 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.189 3.841 5.034 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.027 5.089 5.934 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.831 4.355 7.292 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.631 3.760 8.055 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.288 1.522 7.031 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.130 2.105 6.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.735 0.914 8.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.194 2.544 8.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.819 1.979 9.141 1.00 0.00 H new ATOM 271 N CYS A 17 -2.268 3.998 2.194 1.00 0.00 N ATOM 272 CA CYS A 17 -1.691 3.792 0.864 1.00 0.00 C ATOM 273 C CYS A 17 -1.381 5.147 0.199 1.00 0.00 C ATOM 274 O CYS A 17 -2.222 6.052 0.230 1.00 0.00 O ATOM 275 CB CYS A 17 -2.708 3.002 0.034 1.00 0.00 C ATOM 276 SG CYS A 17 -2.122 2.473 -1.584 1.00 0.00 S ATOM 0 H CYS A 17 -2.795 4.869 2.259 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.754 3.240 0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.011 2.121 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.599 3.615 -0.101 1.00 0.00 H new ATOM 281 N LYS A 18 -0.184 5.307 -0.388 1.00 0.00 N ATOM 282 CA LYS A 18 0.300 6.587 -0.952 1.00 0.00 C ATOM 283 C LYS A 18 1.400 6.412 -2.003 1.00 0.00 C ATOM 284 O LYS A 18 1.925 5.312 -2.178 1.00 0.00 O ATOM 285 CB LYS A 18 0.767 7.511 0.199 1.00 0.00 C ATOM 286 CG LYS A 18 1.950 6.948 1.014 1.00 0.00 C ATOM 287 CD LYS A 18 2.467 7.931 2.077 1.00 0.00 C ATOM 288 CE LYS A 18 1.427 8.218 3.170 1.00 0.00 C ATOM 289 NZ LYS A 18 1.968 9.132 4.211 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.486 4.545 -0.488 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.535 7.048 -1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.053 8.477 -0.217 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.072 7.689 0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.641 6.023 1.501 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.764 6.694 0.335 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.368 7.524 2.536 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.750 8.867 1.595 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.539 8.662 2.721 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.116 7.281 3.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.240 9.305 4.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.801 8.697 4.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.242 10.034 3.772 1.00 0.00 H new ATOM 303 N GLY A 19 1.740 7.503 -2.696 1.00 0.00 N ATOM 304 CA GLY A 19 2.881 7.592 -3.617 1.00 0.00 C ATOM 305 C GLY A 19 2.897 6.472 -4.672 1.00 0.00 C ATOM 306 O GLY A 19 1.888 6.290 -5.364 1.00 0.00 O ATOM 0 H GLY A 19 1.215 8.375 -2.631 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.858 8.558 -4.122 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.807 7.555 -3.043 1.00 0.00 H new ATOM 310 N PRO A 20 3.991 5.695 -4.801 1.00 0.00 N ATOM 311 CA PRO A 20 4.056 4.597 -5.763 1.00 0.00 C ATOM 312 C PRO A 20 3.048 3.487 -5.440 1.00 0.00 C ATOM 313 O PRO A 20 2.416 2.966 -6.356 1.00 0.00 O ATOM 314 CB PRO A 20 5.505 4.100 -5.721 1.00 0.00 C ATOM 315 CG PRO A 20 5.968 4.452 -4.308 1.00 0.00 C ATOM 316 CD PRO A 20 5.218 5.751 -4.015 1.00 0.00 C ATOM 0 HA PRO A 20 3.783 4.929 -6.765 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.566 3.028 -5.907 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.118 4.590 -6.477 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.714 3.669 -3.593 1.00 0.00 H new ATOM 0 HG3 PRO A 20 7.048 4.590 -4.260 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.996 5.842 -2.952 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.818 6.618 -4.290 1.00 0.00 H new ATOM 324 N LEU A 21 2.812 3.153 -4.164 1.00 0.00 N ATOM 325 CA LEU A 21 1.876 2.084 -3.792 1.00 0.00 C ATOM 326 C LEU A 21 0.434 2.415 -4.209 1.00 0.00 C ATOM 327 O LEU A 21 -0.273 1.540 -4.698 1.00 0.00 O ATOM 328 CB LEU A 21 1.984 1.808 -2.282 1.00 0.00 C ATOM 329 CG LEU A 21 1.180 0.578 -1.812 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.701 -0.730 -2.408 1.00 0.00 C ATOM 331 CD2 LEU A 21 1.270 0.470 -0.293 1.00 0.00 C ATOM 0 H LEU A 21 3.259 3.610 -3.369 1.00 0.00 H new ATOM 0 HA LEU A 21 2.149 1.178 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.033 1.665 -2.023 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.638 2.686 -1.737 1.00 0.00 H new ATOM 0 HG LEU A 21 0.153 0.722 -2.148 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.098 -1.562 -2.043 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.637 -0.685 -3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.739 -0.877 -2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.703 -0.398 0.044 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.313 0.359 0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.858 1.371 0.161 1.00 0.00 H new ATOM 343 N LYS A 22 0.020 3.682 -4.098 1.00 0.00 N ATOM 344 CA LYS A 22 -1.293 4.176 -4.559 1.00 0.00 C ATOM 345 C LYS A 22 -1.478 4.001 -6.066 1.00 0.00 C ATOM 346 O LYS A 22 -2.549 3.573 -6.491 1.00 0.00 O ATOM 347 CB LYS A 22 -1.478 5.632 -4.103 1.00 0.00 C ATOM 348 CG LYS A 22 -2.749 6.305 -4.651 1.00 0.00 C ATOM 349 CD LYS A 22 -2.937 7.687 -4.010 1.00 0.00 C ATOM 350 CE LYS A 22 -4.111 8.468 -4.621 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.431 7.988 -4.138 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.596 4.411 -3.678 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.077 3.573 -4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.506 5.660 -3.014 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.609 6.212 -4.414 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.678 6.405 -5.734 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.618 5.680 -4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.103 7.567 -2.939 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.021 8.265 -4.127 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.003 9.526 -4.380 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.073 8.383 -5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.187 8.427 -4.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.482 6.954 -4.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.550 8.247 -3.138 1.00 0.00 H new ATOM 365 N LEU A 23 -0.434 4.255 -6.856 1.00 0.00 N ATOM 366 CA LEU A 23 -0.431 4.013 -8.305 1.00 0.00 C ATOM 367 C LEU A 23 -0.448 2.507 -8.655 1.00 0.00 C ATOM 368 O LEU A 23 -1.155 2.091 -9.573 1.00 0.00 O ATOM 369 CB LEU A 23 0.783 4.744 -8.909 1.00 0.00 C ATOM 370 CG LEU A 23 0.913 4.643 -10.443 1.00 0.00 C ATOM 371 CD1 LEU A 23 -0.278 5.266 -11.175 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.181 5.368 -10.895 1.00 0.00 C ATOM 0 H LEU A 23 0.444 4.639 -6.507 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.348 4.409 -8.740 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.727 5.797 -8.634 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.690 4.344 -8.456 1.00 0.00 H new ATOM 0 HG LEU A 23 0.950 3.582 -10.690 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.136 5.168 -12.251 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.194 4.753 -10.882 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.354 6.322 -10.914 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.274 5.297 -11.979 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.124 6.417 -10.603 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.050 4.908 -10.426 1.00 0.00 H new ATOM 384 N VAL A 24 0.296 1.686 -7.907 1.00 0.00 N ATOM 385 CA VAL A 24 0.452 0.228 -8.124 1.00 0.00 C ATOM 386 C VAL A 24 -0.797 -0.567 -7.714 1.00 0.00 C ATOM 387 O VAL A 24 -1.192 -1.510 -8.400 1.00 0.00 O ATOM 388 CB VAL A 24 1.693 -0.262 -7.344 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.865 -1.787 -7.308 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.978 0.319 -7.948 1.00 0.00 C ATOM 0 H VAL A 24 0.828 2.021 -7.104 1.00 0.00 H new ATOM 0 HA VAL A 24 0.586 0.055 -9.192 1.00 0.00 H new ATOM 0 HB VAL A 24 1.522 0.085 -6.325 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.761 -2.039 -6.740 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.995 -2.240 -6.833 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.962 -2.166 -8.325 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.839 -0.039 -7.384 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.068 0.002 -8.987 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.941 1.407 -7.903 1.00 0.00 H new ATOM 400 N CYS A 25 -1.426 -0.181 -6.603 1.00 0.00 N ATOM 401 CA CYS A 25 -2.543 -0.879 -5.957 1.00 0.00 C ATOM 402 C CYS A 25 -3.918 -0.262 -6.289 1.00 0.00 C ATOM 403 O CYS A 25 -4.965 -0.854 -6.007 1.00 0.00 O ATOM 404 CB CYS A 25 -2.251 -0.842 -4.455 1.00 0.00 C ATOM 405 SG CYS A 25 -3.420 -1.693 -3.377 1.00 0.00 S ATOM 0 H CYS A 25 -1.159 0.667 -6.104 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.613 -1.902 -6.327 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.263 -1.272 -4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.201 0.202 -4.145 1.00 0.00 H new ATOM 410 N LYS A 26 -3.907 0.935 -6.890 1.00 0.00 N ATOM 411 CA LYS A 26 -5.070 1.772 -7.216 1.00 0.00 C ATOM 412 C LYS A 26 -5.939 2.069 -5.984 1.00 0.00 C ATOM 413 O LYS A 26 -7.082 1.622 -5.866 1.00 0.00 O ATOM 414 CB LYS A 26 -5.795 1.217 -8.464 1.00 0.00 C ATOM 415 CG LYS A 26 -6.070 2.331 -9.481 1.00 0.00 C ATOM 416 CD LYS A 26 -7.120 3.345 -9.003 1.00 0.00 C ATOM 417 CE LYS A 26 -7.270 4.461 -10.041 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.330 5.431 -9.657 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.032 1.372 -7.180 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.741 2.769 -7.510 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.187 0.440 -8.926 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.735 0.752 -8.166 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.139 2.856 -9.695 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.406 1.884 -10.417 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.077 2.847 -8.850 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.822 3.766 -8.043 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.321 4.985 -10.152 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.509 4.026 -11.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.402 6.172 -10.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.241 4.936 -9.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.089 5.865 -8.743 1.00 0.00 H new ATOM 432 N CYS A 27 -5.340 2.803 -5.044 1.00 0.00 N ATOM 433 CA CYS A 27 -5.930 3.178 -3.753 1.00 0.00 C ATOM 434 C CYS A 27 -6.789 4.455 -3.855 1.00 0.00 C ATOM 435 O CYS A 27 -7.890 4.489 -3.262 1.00 0.00 O ATOM 436 CB CYS A 27 -4.807 3.303 -2.712 1.00 0.00 C ATOM 437 SG CYS A 27 -3.823 1.801 -2.468 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.346 5.425 -4.513 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.395 3.167 -5.164 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.619 2.396 -3.433 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.141 4.112 -3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.247 3.591 -1.757 1.00 0.00 H new TER 443 CYS A 27