USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 138 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 140:sc= -0.204 (180deg=-0.637) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -1.528 8.177 -1.672 1.00 0.00 N ATOM 23 CA CYS A 2 -0.712 6.959 -1.399 1.00 0.00 C ATOM 24 C CYS A 2 -1.596 5.717 -1.389 1.00 0.00 C ATOM 25 O CYS A 2 -2.797 5.788 -1.221 1.00 0.00 O ATOM 26 CB CYS A 2 -0.099 7.186 -0.020 1.00 0.00 C ATOM 27 SG CYS A 2 0.667 5.653 0.561 1.00 0.00 S ATOM 0 HA CYS A 2 0.050 6.801 -2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.645 7.981 -0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.867 7.510 0.682 1.00 0.00 H new ATOM 32 N LEU A 3 -0.997 4.581 -1.572 1.00 0.00 N ATOM 33 CA LEU A 3 -1.776 3.311 -1.584 1.00 0.00 C ATOM 34 C LEU A 3 -2.256 2.960 -0.176 1.00 0.00 C ATOM 35 O LEU A 3 -1.472 2.709 0.718 1.00 0.00 O ATOM 36 CB LEU A 3 -0.799 2.255 -2.094 1.00 0.00 C ATOM 37 CG LEU A 3 -1.248 1.772 -3.472 1.00 0.00 C ATOM 38 CD1 LEU A 3 -0.394 0.579 -3.894 1.00 0.00 C ATOM 39 CD2 LEU A 3 -2.718 1.351 -3.409 1.00 0.00 C ATOM 0 H LEU A 3 0.007 4.472 -1.715 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.667 3.383 -2.208 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.206 2.672 -2.152 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.757 1.417 -1.399 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.131 2.577 -4.197 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.713 0.233 -4.877 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.653 0.878 -3.937 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.512 -0.227 -3.170 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.040 1.006 -4.392 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.835 0.545 -2.685 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.328 2.202 -3.106 1.00 0.00 H new ATOM 51 N LYS A 4 -3.544 2.921 0.017 1.00 0.00 N ATOM 52 CA LYS A 4 -4.092 2.567 1.345 1.00 0.00 C ATOM 53 C LYS A 4 -5.142 1.482 1.167 1.00 0.00 C ATOM 54 O LYS A 4 -6.056 1.331 1.954 1.00 0.00 O ATOM 55 CB LYS A 4 -4.712 3.853 1.893 1.00 0.00 C ATOM 56 CG LYS A 4 -3.935 4.309 3.131 1.00 0.00 C ATOM 57 CD LYS A 4 -3.965 5.836 3.219 1.00 0.00 C ATOM 58 CE LYS A 4 -4.699 6.260 4.493 1.00 0.00 C ATOM 59 NZ LYS A 4 -3.831 7.302 5.108 1.00 0.00 N ATOM 0 H LYS A 4 -4.243 3.122 -0.698 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.335 2.185 2.030 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.692 4.632 1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.758 3.684 2.149 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.373 3.874 4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.905 3.958 3.077 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.949 6.231 3.224 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.464 6.252 2.344 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.689 6.655 4.265 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.840 5.415 5.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.268 7.643 5.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.898 6.895 5.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.720 8.097 4.446 1.00 0.00 H new ATOM 73 N LYS A 5 -5.003 0.729 0.120 1.00 0.00 N ATOM 74 CA LYS A 5 -5.968 -0.363 -0.162 1.00 0.00 C ATOM 75 C LYS A 5 -5.229 -1.680 -0.402 1.00 0.00 C ATOM 76 O LYS A 5 -4.016 -1.739 -0.374 1.00 0.00 O ATOM 77 CB LYS A 5 -6.706 0.077 -1.428 1.00 0.00 C ATOM 78 CG LYS A 5 -5.692 0.358 -2.539 1.00 0.00 C ATOM 79 CD LYS A 5 -6.434 0.733 -3.823 1.00 0.00 C ATOM 80 CE LYS A 5 -7.342 1.935 -3.557 1.00 0.00 C ATOM 81 NZ LYS A 5 -8.711 1.360 -3.435 1.00 0.00 N ATOM 0 H LYS A 5 -4.251 0.824 -0.563 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.650 -0.533 0.671 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.402 -0.700 -1.744 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.296 0.971 -1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.026 1.168 -2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.070 -0.521 -2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.720 0.971 -4.612 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.026 -0.113 -4.173 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.050 2.457 -2.646 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.288 2.659 -4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.222 1.841 -2.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.224 1.493 -4.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.643 0.344 -3.222 1.00 0.00 H new ATOM 95 N TRP A 6 -5.959 -2.735 -0.633 1.00 0.00 N ATOM 96 CA TRP A 6 -5.320 -4.064 -0.873 1.00 0.00 C ATOM 97 C TRP A 6 -4.588 -4.537 0.386 1.00 0.00 C ATOM 98 O TRP A 6 -3.457 -4.166 0.627 1.00 0.00 O ATOM 99 CB TRP A 6 -4.330 -3.845 -2.021 1.00 0.00 C ATOM 100 CG TRP A 6 -5.002 -3.104 -3.133 1.00 0.00 C ATOM 101 CD1 TRP A 6 -6.333 -3.106 -3.377 1.00 0.00 C ATOM 102 CD2 TRP A 6 -4.400 -2.259 -4.156 1.00 0.00 C ATOM 103 NE1 TRP A 6 -6.586 -2.314 -4.482 1.00 0.00 N ATOM 104 CE2 TRP A 6 -5.426 -1.770 -4.998 1.00 0.00 C ATOM 105 CE3 TRP A 6 -3.077 -1.872 -4.433 1.00 0.00 C ATOM 106 CZ2 TRP A 6 -5.150 -0.928 -6.076 1.00 0.00 C ATOM 107 CZ3 TRP A 6 -2.794 -1.024 -5.516 1.00 0.00 C ATOM 108 CH2 TRP A 6 -3.829 -0.553 -6.336 1.00 0.00 C ATOM 0 H TRP A 6 -6.978 -2.736 -0.667 1.00 0.00 H new ATOM 0 HA TRP A 6 -6.056 -4.829 -1.120 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -3.466 -3.283 -1.667 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.960 -4.804 -2.382 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.076 -3.639 -2.803 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.516 -2.151 -4.869 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.272 -2.230 -3.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.951 -0.569 -6.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.774 -0.733 -5.718 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.606 0.099 -7.168 1.00 0.00 H new ATOM 119 N PRO A 7 -5.273 -5.345 1.147 1.00 0.00 N ATOM 120 CA PRO A 7 -4.698 -5.888 2.404 1.00 0.00 C ATOM 121 C PRO A 7 -3.605 -6.924 2.109 1.00 0.00 C ATOM 122 O PRO A 7 -2.970 -7.438 3.008 1.00 0.00 O ATOM 123 CB PRO A 7 -5.897 -6.537 3.092 1.00 0.00 C ATOM 124 CG PRO A 7 -6.852 -6.856 1.987 1.00 0.00 C ATOM 125 CD PRO A 7 -6.638 -5.824 0.910 1.00 0.00 C ATOM 0 HA PRO A 7 -4.219 -5.124 3.016 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.603 -7.437 3.631 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.347 -5.862 3.820 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.674 -7.860 1.601 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.881 -6.831 2.347 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.742 -6.257 -0.085 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.364 -5.014 0.983 1.00 0.00 H new ATOM 133 N TRP A 8 -3.373 -7.232 0.861 1.00 0.00 N ATOM 134 CA TRP A 8 -2.314 -8.226 0.528 1.00 0.00 C ATOM 135 C TRP A 8 -1.286 -7.604 -0.418 1.00 0.00 C ATOM 136 O TRP A 8 -0.890 -8.202 -1.398 1.00 0.00 O ATOM 137 CB TRP A 8 -3.032 -9.381 -0.165 1.00 0.00 C ATOM 138 CG TRP A 8 -3.816 -8.841 -1.307 1.00 0.00 C ATOM 139 CD1 TRP A 8 -5.047 -8.312 -1.200 1.00 0.00 C ATOM 140 CD2 TRP A 8 -3.449 -8.756 -2.713 1.00 0.00 C ATOM 141 NE1 TRP A 8 -5.471 -7.902 -2.452 1.00 0.00 N ATOM 142 CE2 TRP A 8 -4.518 -8.156 -3.420 1.00 0.00 C ATOM 143 CE3 TRP A 8 -2.306 -9.137 -3.438 1.00 0.00 C ATOM 144 CZ2 TRP A 8 -4.455 -7.941 -4.797 1.00 0.00 C ATOM 145 CZ3 TRP A 8 -2.239 -8.922 -4.824 1.00 0.00 C ATOM 146 CH2 TRP A 8 -3.311 -8.326 -5.502 1.00 0.00 C ATOM 0 H TRP A 8 -3.869 -6.840 0.061 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.780 -8.559 1.418 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.310 -10.117 -0.518 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.691 -9.892 0.537 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.614 -8.222 -0.285 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.375 -7.466 -2.637 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.474 -9.598 -2.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.284 -7.481 -5.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.356 -9.218 -5.371 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -3.253 -8.164 -6.568 1.00 0.00 H new ATOM 157 N TRP A 9 -0.858 -6.406 -0.137 1.00 0.00 N ATOM 158 CA TRP A 9 0.134 -5.745 -1.023 1.00 0.00 C ATOM 159 C TRP A 9 1.556 -6.140 -0.609 1.00 0.00 C ATOM 160 O TRP A 9 1.879 -6.153 0.562 1.00 0.00 O ATOM 161 CB TRP A 9 -0.108 -4.256 -0.803 1.00 0.00 C ATOM 162 CG TRP A 9 0.547 -3.472 -1.889 1.00 0.00 C ATOM 163 CD1 TRP A 9 1.519 -2.546 -1.718 1.00 0.00 C ATOM 164 CD2 TRP A 9 0.285 -3.532 -3.312 1.00 0.00 C ATOM 165 NE1 TRP A 9 1.868 -2.036 -2.957 1.00 0.00 N ATOM 166 CE2 TRP A 9 1.132 -2.616 -3.972 1.00 0.00 C ATOM 167 CE3 TRP A 9 -0.604 -4.294 -4.080 1.00 0.00 C ATOM 168 CZ2 TRP A 9 1.098 -2.461 -5.359 1.00 0.00 C ATOM 169 CZ3 TRP A 9 -0.645 -4.144 -5.476 1.00 0.00 C ATOM 170 CH2 TRP A 9 0.205 -3.228 -6.114 1.00 0.00 C ATOM 0 H TRP A 9 -1.154 -5.856 0.670 1.00 0.00 H new ATOM 0 HA TRP A 9 0.029 -6.029 -2.070 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -1.178 -4.050 -0.788 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.288 -3.953 0.166 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.951 -2.253 -0.772 1.00 0.00 H new ATOM 0 HE1 TRP A 9 2.580 -1.321 -3.102 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.262 -5.001 -3.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.755 -1.755 -5.845 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.334 -4.736 -6.061 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.170 -3.115 -7.188 1.00 0.00 H new ATOM 181 N PRO A 10 2.356 -6.457 -1.590 1.00 0.00 N ATOM 182 CA PRO A 10 3.759 -6.866 -1.329 1.00 0.00 C ATOM 183 C PRO A 10 4.609 -5.659 -0.918 1.00 0.00 C ATOM 184 O PRO A 10 5.137 -5.606 0.175 1.00 0.00 O ATOM 185 CB PRO A 10 4.221 -7.433 -2.669 1.00 0.00 C ATOM 186 CG PRO A 10 3.348 -6.780 -3.693 1.00 0.00 C ATOM 187 CD PRO A 10 2.036 -6.461 -3.022 1.00 0.00 C ATOM 0 HA PRO A 10 3.850 -7.584 -0.514 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.273 -7.211 -2.849 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.115 -8.518 -2.695 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.816 -5.872 -4.075 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.193 -7.442 -4.545 1.00 0.00 H new ATOM 0 HD2 PRO A 10 1.647 -5.496 -3.346 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.276 -7.206 -3.258 1.00 0.00 H new ATOM 195 N TRP A 11 4.743 -4.692 -1.782 1.00 0.00 N ATOM 196 CA TRP A 11 5.556 -3.491 -1.436 1.00 0.00 C ATOM 197 C TRP A 11 4.795 -2.605 -0.461 1.00 0.00 C ATOM 198 O TRP A 11 3.741 -2.954 0.032 1.00 0.00 O ATOM 199 CB TRP A 11 5.785 -2.748 -2.754 1.00 0.00 C ATOM 200 CG TRP A 11 6.066 -3.726 -3.850 1.00 0.00 C ATOM 201 CD1 TRP A 11 7.036 -4.664 -3.814 1.00 0.00 C ATOM 202 CD2 TRP A 11 5.396 -3.878 -5.135 1.00 0.00 C ATOM 203 NE1 TRP A 11 7.007 -5.385 -4.994 1.00 0.00 N ATOM 204 CE2 TRP A 11 6.012 -4.938 -5.840 1.00 0.00 C ATOM 205 CE3 TRP A 11 4.323 -3.207 -5.750 1.00 0.00 C ATOM 206 CZ2 TRP A 11 5.580 -5.319 -7.112 1.00 0.00 C ATOM 207 CZ3 TRP A 11 3.887 -3.588 -7.029 1.00 0.00 C ATOM 208 CH2 TRP A 11 4.513 -4.641 -7.709 1.00 0.00 C ATOM 0 H TRP A 11 4.325 -4.680 -2.712 1.00 0.00 H new ATOM 0 HA TRP A 11 6.497 -3.767 -0.961 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.906 -2.153 -3.003 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.620 -2.055 -2.650 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.723 -4.825 -2.997 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.643 -6.152 -5.212 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.832 -2.394 -5.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.067 -6.132 -7.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.063 -3.066 -7.492 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.172 -4.928 -8.693 1.00 0.00 H new ATOM 219 N ARG A 12 5.333 -1.462 -0.183 1.00 0.00 N ATOM 220 CA ARG A 12 4.664 -0.524 0.762 1.00 0.00 C ATOM 221 C ARG A 12 5.568 0.679 1.044 1.00 0.00 C ATOM 222 O ARG A 12 6.769 0.613 0.880 1.00 0.00 O ATOM 223 CB ARG A 12 4.431 -1.342 2.034 1.00 0.00 C ATOM 224 CG ARG A 12 4.170 -0.401 3.214 1.00 0.00 C ATOM 225 CD ARG A 12 3.786 -1.222 4.448 1.00 0.00 C ATOM 226 NE ARG A 12 2.317 -1.032 4.596 1.00 0.00 N ATOM 227 CZ ARG A 12 1.491 -1.827 3.973 1.00 0.00 C ATOM 228 NH1 ARG A 12 1.099 -2.935 4.540 1.00 0.00 N ATOM 229 NH2 ARG A 12 1.055 -1.514 2.783 1.00 0.00 N ATOM 0 H ARG A 12 6.216 -1.128 -0.570 1.00 0.00 H new ATOM 0 HA ARG A 12 3.732 -0.126 0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.582 -2.012 1.896 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.300 -1.967 2.240 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.060 0.193 3.422 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.371 0.297 2.966 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.036 -2.275 4.315 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.320 -0.877 5.333 1.00 0.00 H new ATOM 0 HE ARG A 12 1.956 -0.281 5.184 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.438 -3.180 5.470 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.453 -3.556 4.053 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.360 -0.648 2.340 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.409 -2.136 2.297 1.00 0.00 H new ATOM 243 N ARG A 13 4.991 1.769 1.482 1.00 0.00 N ATOM 244 CA ARG A 13 5.774 2.993 1.799 1.00 0.00 C ATOM 245 C ARG A 13 4.828 4.187 1.847 1.00 0.00 C ATOM 246 O ARG A 13 4.833 5.047 0.988 1.00 0.00 O ATOM 247 CB ARG A 13 6.813 3.154 0.679 1.00 0.00 C ATOM 248 CG ARG A 13 7.329 4.594 0.656 1.00 0.00 C ATOM 249 CD ARG A 13 8.853 4.588 0.512 1.00 0.00 C ATOM 250 NE ARG A 13 9.154 5.700 -0.432 1.00 0.00 N ATOM 251 CZ ARG A 13 9.944 5.495 -1.451 1.00 0.00 C ATOM 252 NH1 ARG A 13 11.238 5.498 -1.284 1.00 0.00 N ATOM 253 NH2 ARG A 13 9.440 5.288 -2.636 1.00 0.00 N ATOM 0 H ARG A 13 3.987 1.860 1.635 1.00 0.00 H new ATOM 0 HA ARG A 13 6.274 2.924 2.765 1.00 0.00 H new ATOM 0 HB2 ARG A 13 7.641 2.463 0.837 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.367 2.902 -0.283 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.877 5.140 -0.172 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.042 5.109 1.573 1.00 0.00 H new ATOM 0 HD2 ARG A 13 9.341 4.744 1.474 1.00 0.00 H new ATOM 0 HD3 ARG A 13 9.209 3.634 0.124 1.00 0.00 H new ATOM 0 HE ARG A 13 8.743 6.621 -0.282 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.632 5.660 -0.357 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.855 5.338 -2.080 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.428 5.286 -2.767 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.057 5.128 -3.432 1.00 0.00 H new ATOM 267 N CYS A 14 4.010 4.231 2.851 1.00 0.00 N ATOM 268 CA CYS A 14 3.045 5.343 2.992 1.00 0.00 C ATOM 269 C CYS A 14 3.424 6.209 4.189 1.00 0.00 C ATOM 270 O CYS A 14 4.570 6.571 4.374 1.00 0.00 O ATOM 271 CB CYS A 14 1.700 4.649 3.217 1.00 0.00 C ATOM 272 SG CYS A 14 0.369 5.682 2.559 1.00 0.00 S ATOM 0 H CYS A 14 3.969 3.531 3.592 1.00 0.00 H new ATOM 0 HA CYS A 14 3.022 6.004 2.125 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.695 3.675 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.544 4.471 4.281 1.00 0.00 H new ATOM 277 N LYS A 15 2.465 6.545 4.991 1.00 0.00 N ATOM 278 CA LYS A 15 2.730 7.393 6.184 1.00 0.00 C ATOM 279 C LYS A 15 4.057 7.000 6.840 1.00 0.00 C ATOM 280 O LYS A 15 4.148 5.989 7.507 1.00 0.00 O ATOM 281 CB LYS A 15 1.563 7.119 7.133 1.00 0.00 C ATOM 282 CG LYS A 15 1.781 7.881 8.442 1.00 0.00 C ATOM 283 CD LYS A 15 1.040 7.172 9.577 1.00 0.00 C ATOM 284 CE LYS A 15 1.093 8.037 10.840 1.00 0.00 C ATOM 285 NZ LYS A 15 -0.005 7.523 11.704 1.00 0.00 N ATOM 0 H LYS A 15 1.491 6.266 4.873 1.00 0.00 H new ATOM 0 HA LYS A 15 2.809 8.449 5.925 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.625 7.428 6.672 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.484 6.050 7.331 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.846 7.938 8.669 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.421 8.905 8.343 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.004 6.990 9.291 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.493 6.200 9.770 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.059 7.952 11.337 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.949 9.091 10.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.033 8.067 12.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.913 7.623 11.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.163 6.519 11.919 1.00 0.00 H new