USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 189 hydrogens (2 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0596) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -169:sc=-0.00752 (180deg=-0.279) USER MOD Single : A 13 SER OG : rot 180:sc= 0.021 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.003) USER MOD Single : A 17 ASN : amide:sc= -1.68 K(o=-1.7,f=-2.3) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.345 -0.160 -18.038 1.00 0.00 N ATOM 2 CA ALA A 1 -0.238 0.749 -16.867 1.00 0.00 C ATOM 3 C ALA A 1 -0.478 -0.006 -15.565 1.00 0.00 C ATOM 4 O ALA A 1 -1.551 0.088 -14.969 1.00 0.00 O ATOM 5 CB ALA A 1 -1.225 1.899 -17.001 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.177 0.378 -18.912 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.364 -0.917 -17.956 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.296 -0.579 -18.067 1.00 0.00 H new ATOM 0 HA ALA A 1 0.774 1.154 -16.842 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.136 2.557 -16.137 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.008 2.461 -17.909 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.239 1.504 -17.053 1.00 0.00 H new ATOM 13 N LYS A 2 0.528 -0.757 -15.128 1.00 0.00 N ATOM 14 CA LYS A 2 0.428 -1.529 -13.895 1.00 0.00 C ATOM 15 C LYS A 2 1.123 -0.809 -12.743 1.00 0.00 C ATOM 16 O LYS A 2 1.982 -1.378 -12.069 1.00 0.00 O ATOM 17 CB LYS A 2 1.038 -2.919 -14.089 1.00 0.00 C ATOM 18 CG LYS A 2 0.341 -4.006 -13.287 1.00 0.00 C ATOM 19 CD LYS A 2 0.941 -4.145 -11.898 1.00 0.00 C ATOM 20 CE LYS A 2 0.567 -5.472 -11.259 1.00 0.00 C ATOM 21 NZ LYS A 2 -0.907 -5.620 -11.109 1.00 0.00 N ATOM 0 H LYS A 2 1.422 -0.847 -15.610 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.628 -1.635 -13.646 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.000 -3.179 -15.147 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.090 -2.888 -13.806 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.721 -3.774 -13.204 1.00 0.00 H new ATOM 0 HG3 LYS A 2 0.420 -4.956 -13.815 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.026 -4.063 -11.960 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.595 -3.326 -11.267 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.954 -6.290 -11.867 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.041 -5.550 -10.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.113 -6.422 -10.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.304 -4.749 -10.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.335 -5.792 -12.041 1.00 0.00 H new ATOM 35 N LYS A 3 0.745 0.447 -12.521 1.00 0.00 N ATOM 36 CA LYS A 3 1.333 1.243 -11.449 1.00 0.00 C ATOM 37 C LYS A 3 0.443 1.251 -10.224 1.00 0.00 C ATOM 38 O LYS A 3 0.369 2.243 -9.498 1.00 0.00 O ATOM 39 CB LYS A 3 1.599 2.674 -11.922 1.00 0.00 C ATOM 40 CG LYS A 3 0.416 3.306 -12.640 1.00 0.00 C ATOM 41 CD LYS A 3 0.125 4.704 -12.116 1.00 0.00 C ATOM 42 CE LYS A 3 -1.003 5.365 -12.892 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.910 6.139 -12.000 1.00 0.00 N ATOM 0 H LYS A 3 0.035 0.934 -13.068 1.00 0.00 H new ATOM 0 HA LYS A 3 2.283 0.784 -11.176 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.863 3.289 -11.062 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.461 2.673 -12.589 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.622 3.353 -13.709 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.466 2.678 -12.512 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.141 4.650 -11.060 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.025 5.315 -12.188 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.584 6.029 -13.648 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.576 4.603 -13.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.666 6.574 -12.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.330 5.501 -11.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.368 6.883 -11.515 1.00 0.00 H new ATOM 57 N VAL A 4 -0.177 0.111 -9.960 1.00 0.00 N ATOM 58 CA VAL A 4 -0.999 -0.037 -8.770 1.00 0.00 C ATOM 59 C VAL A 4 -0.073 -0.095 -7.562 1.00 0.00 C ATOM 60 O VAL A 4 -0.506 -0.105 -6.409 1.00 0.00 O ATOM 61 CB VAL A 4 -1.871 -1.307 -8.821 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.004 -2.548 -8.974 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.745 -1.407 -7.579 1.00 0.00 C ATOM 0 H VAL A 4 -0.127 -0.720 -10.550 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.678 0.813 -8.705 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.524 -1.240 -9.691 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.639 -3.433 -9.008 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.429 -2.478 -9.897 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.322 -2.622 -8.127 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.353 -2.310 -7.634 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.113 -1.448 -6.692 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.396 -0.534 -7.521 1.00 0.00 H new ATOM 73 N PHE A 5 1.223 -0.121 -7.872 1.00 0.00 N ATOM 74 CA PHE A 5 2.291 -0.165 -6.893 1.00 0.00 C ATOM 75 C PHE A 5 2.079 0.843 -5.775 1.00 0.00 C ATOM 76 O PHE A 5 2.555 0.660 -4.655 1.00 0.00 O ATOM 77 CB PHE A 5 3.614 0.098 -7.615 1.00 0.00 C ATOM 78 CG PHE A 5 4.822 -0.004 -6.728 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.333 -1.242 -6.373 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.445 1.137 -6.249 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.444 -1.340 -5.557 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.556 1.045 -5.432 1.00 0.00 C ATOM 83 CZ PHE A 5 7.056 -0.195 -5.086 1.00 0.00 C ATOM 0 H PHE A 5 1.559 -0.112 -8.835 1.00 0.00 H new ATOM 0 HA PHE A 5 2.304 -1.149 -6.425 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.717 -0.613 -8.435 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.583 1.094 -8.058 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.858 -2.140 -6.738 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.058 2.109 -6.517 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.833 -2.311 -5.288 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.033 1.942 -5.065 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.924 -0.269 -4.448 1.00 0.00 H new ATOM 93 N LYS A 6 1.354 1.895 -6.089 1.00 0.00 N ATOM 94 CA LYS A 6 1.057 2.935 -5.115 1.00 0.00 C ATOM 95 C LYS A 6 0.072 2.413 -4.082 1.00 0.00 C ATOM 96 O LYS A 6 0.243 2.628 -2.882 1.00 0.00 O ATOM 97 CB LYS A 6 0.493 4.178 -5.807 1.00 0.00 C ATOM 98 CG LYS A 6 1.014 5.485 -5.233 1.00 0.00 C ATOM 99 CD LYS A 6 0.080 6.642 -5.548 1.00 0.00 C ATOM 100 CE LYS A 6 0.471 7.897 -4.783 1.00 0.00 C ATOM 101 NZ LYS A 6 1.575 8.635 -5.456 1.00 0.00 N ATOM 0 H LYS A 6 0.956 2.057 -7.014 1.00 0.00 H new ATOM 0 HA LYS A 6 1.983 3.215 -4.612 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.737 4.134 -6.868 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.594 4.165 -5.729 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.127 5.390 -4.153 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.004 5.694 -5.640 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.100 6.846 -6.619 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.943 6.364 -5.295 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.397 8.550 -4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.778 7.626 -3.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.812 9.484 -4.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.412 8.021 -5.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.273 8.916 -6.411 1.00 0.00 H new ATOM 115 N ARG A 7 -0.948 1.704 -4.554 1.00 0.00 N ATOM 116 CA ARG A 7 -1.940 1.129 -3.660 1.00 0.00 C ATOM 117 C ARG A 7 -1.271 0.128 -2.729 1.00 0.00 C ATOM 118 O ARG A 7 -1.693 -0.055 -1.587 1.00 0.00 O ATOM 119 CB ARG A 7 -3.053 0.446 -4.455 1.00 0.00 C ATOM 120 CG ARG A 7 -3.865 1.402 -5.312 1.00 0.00 C ATOM 121 CD ARG A 7 -4.547 2.467 -4.468 1.00 0.00 C ATOM 122 NE ARG A 7 -5.483 1.889 -3.507 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.433 2.584 -2.887 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.577 3.882 -3.123 1.00 0.00 N ATOM 125 NH2 ARG A 7 -7.242 1.980 -2.026 1.00 0.00 N ATOM 0 H ARG A 7 -1.107 1.516 -5.544 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.385 1.930 -3.069 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.613 -0.319 -5.096 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.722 -0.065 -3.762 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.213 1.879 -6.044 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.616 0.843 -5.870 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.792 3.046 -3.935 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.079 3.160 -5.120 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.404 0.894 -3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.957 4.352 -3.783 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.307 4.409 -2.645 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.136 0.983 -1.839 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.970 2.513 -1.551 1.00 0.00 H new ATOM 139 N LEU A 8 -0.210 -0.508 -3.225 1.00 0.00 N ATOM 140 CA LEU A 8 0.532 -1.477 -2.434 1.00 0.00 C ATOM 141 C LEU A 8 1.120 -0.803 -1.202 1.00 0.00 C ATOM 142 O LEU A 8 1.233 -1.417 -0.140 1.00 0.00 O ATOM 143 CB LEU A 8 1.646 -2.109 -3.270 1.00 0.00 C ATOM 144 CG LEU A 8 2.546 -3.089 -2.514 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.846 -4.427 -2.336 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.868 -3.269 -3.245 1.00 0.00 C ATOM 0 H LEU A 8 0.151 -0.367 -4.169 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.152 -2.264 -2.116 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.195 -2.631 -4.114 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.266 -1.313 -3.682 1.00 0.00 H new ATOM 0 HG LEU A 8 2.753 -2.677 -1.526 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.501 -5.111 -1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.926 -4.284 -1.770 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.609 -4.847 -3.314 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.496 -3.969 -2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.680 -3.660 -4.245 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.376 -2.308 -3.320 1.00 0.00 H new ATOM 158 N GLU A 9 1.485 0.470 -1.347 1.00 0.00 N ATOM 159 CA GLU A 9 2.050 1.226 -0.238 1.00 0.00 C ATOM 160 C GLU A 9 1.048 1.320 0.905 1.00 0.00 C ATOM 161 O GLU A 9 1.405 1.150 2.071 1.00 0.00 O ATOM 162 CB GLU A 9 2.459 2.627 -0.696 1.00 0.00 C ATOM 163 CG GLU A 9 3.493 2.624 -1.810 1.00 0.00 C ATOM 164 CD GLU A 9 4.350 3.875 -1.812 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.796 4.973 -2.026 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.574 3.755 -1.598 1.00 0.00 O ATOM 0 H GLU A 9 1.399 0.994 -2.218 1.00 0.00 H new ATOM 0 HA GLU A 9 2.938 0.703 0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.573 3.163 -1.036 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.857 3.177 0.157 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.134 1.749 -1.704 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.986 2.533 -2.771 1.00 0.00 H new ATOM 173 N LYS A 10 -0.213 1.574 0.565 1.00 0.00 N ATOM 174 CA LYS A 10 -1.260 1.667 1.571 1.00 0.00 C ATOM 175 C LYS A 10 -1.483 0.305 2.208 1.00 0.00 C ATOM 176 O LYS A 10 -1.763 0.200 3.402 1.00 0.00 O ATOM 177 CB LYS A 10 -2.561 2.180 0.950 1.00 0.00 C ATOM 178 CG LYS A 10 -3.391 3.033 1.896 1.00 0.00 C ATOM 179 CD LYS A 10 -4.859 2.633 1.870 1.00 0.00 C ATOM 180 CE LYS A 10 -5.685 3.601 1.039 1.00 0.00 C ATOM 181 NZ LYS A 10 -7.075 3.108 0.830 1.00 0.00 N ATOM 0 H LYS A 10 -0.530 1.718 -0.394 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.946 2.374 2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.324 2.764 0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.158 1.329 0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.004 2.934 2.910 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.295 4.083 1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.956 1.627 1.462 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.247 2.603 2.888 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.715 4.571 1.535 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.204 3.752 0.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.547 3.694 0.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.048 2.120 0.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.602 3.165 1.725 1.00 0.00 H new ATOM 195 N LEU A 11 -1.335 -0.741 1.401 1.00 0.00 N ATOM 196 CA LEU A 11 -1.498 -2.102 1.885 1.00 0.00 C ATOM 197 C LEU A 11 -0.400 -2.429 2.889 1.00 0.00 C ATOM 198 O LEU A 11 -0.614 -3.187 3.835 1.00 0.00 O ATOM 199 CB LEU A 11 -1.465 -3.093 0.719 1.00 0.00 C ATOM 200 CG LEU A 11 -2.711 -3.970 0.579 1.00 0.00 C ATOM 201 CD1 LEU A 11 -3.845 -3.188 -0.065 1.00 0.00 C ATOM 202 CD2 LEU A 11 -2.394 -5.218 -0.230 1.00 0.00 C ATOM 0 H LEU A 11 -1.103 -0.669 0.410 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.466 -2.186 2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.325 -2.536 -0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.595 -3.740 0.836 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.030 -4.277 1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.722 -3.828 -0.156 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.089 -2.324 0.554 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.538 -2.850 -1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.291 -5.831 -0.320 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.050 -4.930 -1.223 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.614 -5.789 0.273 1.00 0.00 H new ATOM 214 N PHE A 12 0.774 -1.837 2.684 1.00 0.00 N ATOM 215 CA PHE A 12 1.898 -2.055 3.581 1.00 0.00 C ATOM 216 C PHE A 12 1.566 -1.532 4.971 1.00 0.00 C ATOM 217 O PHE A 12 1.963 -2.118 5.977 1.00 0.00 O ATOM 218 CB PHE A 12 3.153 -1.367 3.043 1.00 0.00 C ATOM 219 CG PHE A 12 4.424 -1.842 3.687 1.00 0.00 C ATOM 220 CD1 PHE A 12 4.779 -3.182 3.645 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.265 -0.951 4.334 1.00 0.00 C ATOM 222 CE1 PHE A 12 5.948 -3.622 4.236 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.435 -1.386 4.927 1.00 0.00 C ATOM 224 CZ PHE A 12 6.777 -2.723 4.877 1.00 0.00 C ATOM 0 H PHE A 12 0.968 -1.206 1.907 1.00 0.00 H new ATOM 0 HA PHE A 12 2.091 -3.126 3.644 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.216 -1.535 1.968 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.060 -0.291 3.193 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.134 -3.890 3.145 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.003 0.096 4.375 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.213 -4.668 4.197 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.081 -0.681 5.429 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.692 -3.065 5.339 1.00 0.00 H new ATOM 234 N SER A 13 0.821 -0.430 5.020 1.00 0.00 N ATOM 235 CA SER A 13 0.425 0.157 6.292 1.00 0.00 C ATOM 236 C SER A 13 -0.584 -0.736 7.003 1.00 0.00 C ATOM 237 O SER A 13 -0.806 -0.607 8.207 1.00 0.00 O ATOM 238 CB SER A 13 -0.162 1.554 6.080 1.00 0.00 C ATOM 239 OG SER A 13 0.426 2.190 4.958 1.00 0.00 O ATOM 0 H SER A 13 0.483 0.070 4.198 1.00 0.00 H new ATOM 0 HA SER A 13 1.313 0.245 6.918 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.240 1.481 5.937 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.001 2.159 6.972 1.00 0.00 H new ATOM 0 HG SER A 13 0.033 3.080 4.843 1.00 0.00 H new ATOM 245 N LYS A 14 -1.181 -1.650 6.251 1.00 0.00 N ATOM 246 CA LYS A 14 -2.155 -2.580 6.806 1.00 0.00 C ATOM 247 C LYS A 14 -1.454 -3.785 7.422 1.00 0.00 C ATOM 248 O LYS A 14 -2.025 -4.498 8.248 1.00 0.00 O ATOM 249 CB LYS A 14 -3.140 -3.035 5.726 1.00 0.00 C ATOM 250 CG LYS A 14 -4.595 -2.959 6.159 1.00 0.00 C ATOM 251 CD LYS A 14 -5.264 -1.694 5.646 1.00 0.00 C ATOM 252 CE LYS A 14 -6.777 -1.772 5.777 1.00 0.00 C ATOM 253 NZ LYS A 14 -7.410 -0.426 5.707 1.00 0.00 N ATOM 0 H LYS A 14 -1.008 -1.768 5.253 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.712 -2.065 7.589 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.001 -2.420 4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.907 -4.061 5.443 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.132 -3.832 5.788 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.654 -2.987 7.247 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.893 -0.833 6.203 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.996 -1.537 4.601 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.178 -2.404 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.036 -2.246 6.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.441 -0.522 5.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.047 0.169 6.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.185 0.016 4.793 1.00 0.00 H new ATOM 267 N ILE A 15 -0.209 -3.996 7.017 1.00 0.00 N ATOM 268 CA ILE A 15 0.587 -5.104 7.527 1.00 0.00 C ATOM 269 C ILE A 15 1.272 -4.721 8.834 1.00 0.00 C ATOM 270 O ILE A 15 1.504 -5.568 9.697 1.00 0.00 O ATOM 271 CB ILE A 15 1.657 -5.543 6.508 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.025 -5.755 5.130 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.350 -6.812 6.980 1.00 0.00 C ATOM 274 CD1 ILE A 15 2.022 -5.693 3.993 1.00 0.00 C ATOM 0 H ILE A 15 0.273 -3.412 6.334 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.096 -5.935 7.703 1.00 0.00 H new ATOM 0 HB ILE A 15 2.404 -4.754 6.426 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.526 -6.724 5.113 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.257 -4.998 4.971 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.103 -7.109 6.250 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.830 -6.628 7.941 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.615 -7.609 7.088 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.505 -5.852 3.047 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.503 -4.715 3.984 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.777 -6.468 4.128 1.00 0.00 H new ATOM 286 N GLN A 16 1.591 -3.437 8.975 1.00 0.00 N ATOM 287 CA GLN A 16 2.247 -2.941 10.179 1.00 0.00 C ATOM 288 C GLN A 16 1.768 -1.531 10.514 1.00 0.00 C ATOM 289 O GLN A 16 2.500 -0.557 10.341 1.00 0.00 O ATOM 290 CB GLN A 16 3.767 -2.953 9.998 1.00 0.00 C ATOM 291 CG GLN A 16 4.454 -4.109 10.705 1.00 0.00 C ATOM 292 CD GLN A 16 5.158 -3.679 11.977 1.00 0.00 C ATOM 293 OE1 GLN A 16 6.129 -2.923 11.938 1.00 0.00 O ATOM 294 NE2 GLN A 16 4.670 -4.159 13.115 1.00 0.00 N ATOM 0 H GLN A 16 1.406 -2.723 8.271 1.00 0.00 H new ATOM 0 HA GLN A 16 1.985 -3.599 11.007 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.998 -3.000 8.934 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.177 -2.014 10.372 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.716 -4.874 10.944 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.178 -4.564 10.030 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.863 -4.783 13.101 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.102 -3.904 14.003 1.00 0.00 H new ATOM 303 N ASN A 17 0.533 -1.431 10.994 1.00 0.00 N ATOM 304 CA ASN A 17 -0.045 -0.141 11.353 1.00 0.00 C ATOM 305 C ASN A 17 0.687 0.471 12.543 1.00 0.00 C ATOM 306 O ASN A 17 1.536 -0.174 13.160 1.00 0.00 O ATOM 307 CB ASN A 17 -1.531 -0.297 11.679 1.00 0.00 C ATOM 308 CG ASN A 17 -2.332 -0.801 10.495 1.00 0.00 C ATOM 309 OD1 ASN A 17 -2.812 -0.016 9.676 1.00 0.00 O ATOM 310 ND2 ASN A 17 -2.482 -2.117 10.398 1.00 0.00 N ATOM 0 H ASN A 17 -0.087 -2.227 11.143 1.00 0.00 H new ATOM 0 HA ASN A 17 0.064 0.528 10.499 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.647 -0.989 12.513 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.932 0.663 12.003 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.012 -2.514 9.622 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.067 -2.731 11.099 1.00 0.00 H new ATOM 317 N ASP A 18 0.353 1.717 12.859 1.00 0.00 N ATOM 318 CA ASP A 18 0.978 2.416 13.976 1.00 0.00 C ATOM 319 C ASP A 18 0.218 2.158 15.273 1.00 0.00 C ATOM 320 O ASP A 18 0.777 1.638 16.239 1.00 0.00 O ATOM 321 CB ASP A 18 1.037 3.918 13.696 1.00 0.00 C ATOM 322 CG ASP A 18 2.268 4.570 14.294 1.00 0.00 C ATOM 323 OD1 ASP A 18 3.360 3.971 14.205 1.00 0.00 O ATOM 324 OD2 ASP A 18 2.140 5.681 14.850 1.00 0.00 O ATOM 0 H ASP A 18 -0.347 2.264 12.358 1.00 0.00 H new ATOM 0 HA ASP A 18 1.993 2.035 14.089 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.028 4.085 12.619 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.144 4.395 14.100 1.00 0.00 H new ATOM 329 N LYS A 19 -1.059 2.525 15.287 1.00 0.00 N ATOM 330 CA LYS A 19 -1.896 2.334 16.466 1.00 0.00 C ATOM 331 C LYS A 19 -2.754 1.080 16.327 1.00 0.00 C ATOM 332 O LYS A 19 -2.840 0.268 17.248 1.00 0.00 O ATOM 333 CB LYS A 19 -2.789 3.556 16.685 1.00 0.00 C ATOM 334 CG LYS A 19 -3.425 3.605 18.065 1.00 0.00 C ATOM 335 CD LYS A 19 -4.846 3.063 18.044 1.00 0.00 C ATOM 336 CE LYS A 19 -5.499 3.158 19.413 1.00 0.00 C ATOM 337 NZ LYS A 19 -6.242 4.437 19.587 1.00 0.00 N ATOM 0 H LYS A 19 -1.537 2.956 14.496 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.242 2.211 17.330 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.198 4.459 16.534 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.576 3.560 15.931 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.824 3.025 18.765 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.432 4.633 18.427 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.438 3.620 17.318 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.835 2.023 17.716 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.183 2.320 19.548 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.735 3.074 20.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.672 4.462 20.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.585 5.237 19.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.988 4.506 18.866 1.00 0.00 H new HETATM 351 N NH2 A 20 -3.389 0.925 15.171 1.00 0.00 N TER 354 NH2 A 20