USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 120 hydrogens (5 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 Set 1.1: A 14 HIS : no HD1:sc=-0.00109 X(o=-0.064,f=-0.063) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.0631! C(o=-0.064!,f=-3.5!) USER MOD Single : A 6 HIS : no HD1:sc= 0.543 K(o=0.54,f=-3.3!) USER MOD Single : A 8 SER OG : rot -58:sc= 0.5 USER MOD Single : A 10 TYR OH : rot -156:sc= 0.949 USER MOD Single : A 13 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-2.2) USER MOD Single : A 16 LYS NZ :NH3+ 150:sc= 0.394 (180deg=-0.315) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -13.859 -8.362 0.685 1.00 1.00 C HETATM 2 O ACE A 0 -14.235 -9.533 0.687 1.00 1.00 O HETATM 3 CH3 ACE A 0 -14.666 -7.308 1.362 1.00 1.00 C HETATM 0 H1 ACE A 0 -14.069 -6.839 2.145 1.00 1.00 H new HETATM 0 H2 ACE A 0 -14.965 -6.554 0.633 1.00 1.00 H new HETATM 0 H3 ACE A 0 -15.555 -7.758 1.804 1.00 1.00 H new ATOM 7 N ASP A 1 -12.746 -7.931 0.108 1.00 1.00 N ATOM 8 CA ASP A 1 -11.859 -8.850 -0.585 1.00 1.00 C ATOM 9 C ASP A 1 -11.087 -9.721 0.408 1.00 1.00 C ATOM 10 O ASP A 1 -10.700 -9.254 1.479 1.00 1.00 O ATOM 11 CB ASP A 1 -10.868 -7.977 -1.357 1.00 1.00 C ATOM 12 CG ASP A 1 -11.503 -6.875 -2.207 1.00 1.00 C ATOM 13 OD1 ASP A 1 -11.903 -7.197 -3.347 1.00 1.00 O ATOM 14 OD2 ASP A 1 -11.574 -5.736 -1.698 1.00 1.00 O ATOM 0 H ASP A 1 -12.439 -6.958 0.106 1.00 1.00 H new ATOM 0 HA ASP A 1 -12.427 -9.514 -1.236 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -10.182 -7.517 -0.646 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -10.272 -8.618 -2.006 1.00 1.00 H new ATOM 19 N ALA A 2 -10.885 -10.971 0.018 1.00 1.00 N ATOM 20 CA ALA A 2 -10.169 -11.912 0.862 1.00 1.00 C ATOM 21 C ALA A 2 -8.691 -11.923 0.467 1.00 1.00 C ATOM 22 O ALA A 2 -7.877 -12.580 1.114 1.00 1.00 O ATOM 23 CB ALA A 2 -10.814 -13.295 0.747 1.00 1.00 C ATOM 0 H ALA A 2 -11.205 -11.354 -0.872 1.00 1.00 H new ATOM 0 HA ALA A 2 -10.228 -11.611 1.908 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -10.277 -14.001 1.380 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -11.854 -13.239 1.067 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -10.771 -13.631 -0.289 1.00 1.00 H new ATOM 29 N GLU A 3 -8.390 -11.189 -0.594 1.00 1.00 N ATOM 30 CA GLU A 3 -7.023 -11.097 -1.077 1.00 1.00 C ATOM 31 C GLU A 3 -6.379 -9.793 -0.600 1.00 1.00 C ATOM 32 O GLU A 3 -7.051 -8.939 -0.023 1.00 1.00 O ATOM 33 CB GLU A 3 -6.970 -11.208 -2.602 1.00 1.00 C ATOM 34 CG GLU A 3 -6.513 -12.603 -3.034 1.00 1.00 C ATOM 35 CD GLU A 3 -4.989 -12.725 -2.965 1.00 1.00 C ATOM 36 OE1 GLU A 3 -4.408 -12.082 -2.065 1.00 1.00 O ATOM 37 OE2 GLU A 3 -4.440 -13.460 -3.814 1.00 1.00 O ATOM 0 H GLU A 3 -9.070 -10.652 -1.133 1.00 1.00 H new ATOM 0 HA GLU A 3 -6.456 -11.932 -0.666 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -7.955 -10.998 -3.020 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -6.288 -10.458 -3.001 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -6.971 -13.355 -2.392 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -6.852 -12.802 -4.051 1.00 1.00 H new ATOM 44 N PHE A 4 -5.084 -9.681 -0.859 1.00 1.00 N ATOM 45 CA PHE A 4 -4.348 -8.485 -0.486 1.00 1.00 C ATOM 46 C PHE A 4 -4.645 -7.335 -1.450 1.00 1.00 C ATOM 47 O PHE A 4 -3.729 -6.751 -2.027 1.00 1.00 O ATOM 48 CB PHE A 4 -2.860 -8.832 -0.568 1.00 1.00 C ATOM 49 CG PHE A 4 -1.950 -7.851 0.173 1.00 1.00 C ATOM 50 CD1 PHE A 4 -2.048 -7.718 1.523 1.00 1.00 C ATOM 51 CD2 PHE A 4 -1.042 -7.111 -0.519 1.00 1.00 C ATOM 52 CE1 PHE A 4 -1.204 -6.807 2.210 1.00 1.00 C ATOM 53 CE2 PHE A 4 -0.197 -6.199 0.169 1.00 1.00 C ATOM 54 CZ PHE A 4 -0.296 -6.067 1.519 1.00 1.00 C ATOM 0 H PHE A 4 -4.526 -10.398 -1.322 1.00 1.00 H new ATOM 0 HA PHE A 4 -4.637 -8.167 0.516 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -2.708 -9.831 -0.161 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -2.563 -8.866 -1.616 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.768 -8.306 2.072 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -0.963 -7.217 -1.591 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -1.283 -6.701 3.282 1.00 1.00 H new ATOM 0 HE2 PHE A 4 0.524 -5.611 -0.380 1.00 1.00 H new ATOM 0 HZ PHE A 4 0.347 -5.374 2.042 1.00 1.00 H new ATOM 64 N ARG A 5 -5.929 -7.043 -1.594 1.00 1.00 N ATOM 65 CA ARG A 5 -6.360 -5.987 -2.495 1.00 1.00 C ATOM 66 C ARG A 5 -6.039 -4.615 -1.897 1.00 1.00 C ATOM 67 O ARG A 5 -5.973 -3.621 -2.617 1.00 1.00 O ATOM 68 CB ARG A 5 -7.862 -6.077 -2.770 1.00 1.00 C ATOM 69 CG ARG A 5 -8.209 -5.461 -4.127 1.00 1.00 C ATOM 70 CD ARG A 5 -9.684 -5.679 -4.468 1.00 1.00 C ATOM 71 NE ARG A 5 -9.983 -5.120 -5.805 1.00 1.00 N ATOM 72 CZ ARG A 5 -11.166 -5.242 -6.423 1.00 1.00 C ATOM 73 NH1 ARG A 5 -12.159 -5.928 -5.841 1.00 1.00 N ATOM 74 NH2 ARG A 5 -11.356 -4.678 -7.624 1.00 1.00 N ATOM 0 H ARG A 5 -6.685 -7.519 -1.102 1.00 1.00 H new ATOM 0 HA ARG A 5 -5.822 -6.113 -3.435 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -8.177 -7.120 -2.749 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -8.411 -5.562 -1.982 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -7.990 -4.393 -4.112 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -7.584 -5.904 -4.902 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -9.916 -6.744 -4.450 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -10.314 -5.203 -3.717 1.00 1.00 H new ATOM 0 HE ARG A 5 -9.242 -4.610 -6.286 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -12.015 -6.358 -4.927 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -13.059 -6.021 -6.312 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -10.600 -4.156 -8.068 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -12.256 -4.771 -8.094 1.00 1.00 H new ATOM 88 N HIS A 6 -5.849 -4.607 -0.586 1.00 1.00 N ATOM 89 CA HIS A 6 -5.552 -3.371 0.119 1.00 1.00 C ATOM 90 C HIS A 6 -4.350 -3.582 1.042 1.00 1.00 C ATOM 91 O HIS A 6 -4.205 -4.644 1.644 1.00 1.00 O ATOM 92 CB HIS A 6 -6.788 -2.860 0.862 1.00 1.00 C ATOM 93 CG HIS A 6 -8.075 -3.005 0.087 1.00 1.00 C ATOM 94 ND1 HIS A 6 -8.515 -2.056 -0.820 1.00 1.00 N ATOM 95 CD2 HIS A 6 -9.012 -3.997 0.091 1.00 1.00 C ATOM 96 CE1 HIS A 6 -9.666 -2.469 -1.332 1.00 1.00 C ATOM 97 NE2 HIS A 6 -9.972 -3.671 -0.766 1.00 1.00 N ATOM 0 H HIS A 6 -5.895 -5.436 0.007 1.00 1.00 H new ATOM 0 HA HIS A 6 -5.283 -2.595 -0.597 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -6.881 -3.399 1.805 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -6.642 -1.809 1.109 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -8.978 -4.895 0.690 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -10.258 -1.945 -2.068 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -10.802 -4.228 -0.968 1.00 1.00 H new ATOM 105 N ASP A 7 -3.519 -2.553 1.123 1.00 1.00 N ATOM 106 CA ASP A 7 -2.335 -2.613 1.962 1.00 1.00 C ATOM 107 C ASP A 7 -2.757 -2.648 3.432 1.00 1.00 C ATOM 108 O ASP A 7 -3.269 -1.661 3.959 1.00 1.00 O ATOM 109 CB ASP A 7 -1.450 -1.382 1.754 1.00 1.00 C ATOM 110 CG ASP A 7 -1.149 -1.041 0.293 1.00 1.00 C ATOM 111 OD1 ASP A 7 -2.059 -0.485 -0.359 1.00 1.00 O ATOM 112 OD2 ASP A 7 -0.016 -1.345 -0.138 1.00 1.00 O ATOM 0 H ASP A 7 -3.643 -1.673 0.621 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.776 -3.509 1.693 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -1.933 -0.523 2.220 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -0.506 -1.539 2.277 1.00 1.00 H new ATOM 117 N SER A 8 -2.528 -3.796 4.053 1.00 1.00 N ATOM 118 CA SER A 8 -2.863 -3.967 5.457 1.00 1.00 C ATOM 119 C SER A 8 -1.744 -3.403 6.335 1.00 1.00 C ATOM 120 O SER A 8 -1.237 -4.092 7.219 1.00 1.00 O ATOM 121 CB SER A 8 -3.106 -5.441 5.789 1.00 1.00 C ATOM 122 OG SER A 8 -3.465 -5.628 7.155 1.00 1.00 O ATOM 0 H SER A 8 -2.115 -4.617 3.610 1.00 1.00 H new ATOM 0 HA SER A 8 -3.784 -3.420 5.658 1.00 1.00 H new ATOM 0 HB2 SER A 8 -3.898 -5.831 5.149 1.00 1.00 H new ATOM 0 HB3 SER A 8 -2.206 -6.015 5.569 1.00 1.00 H new ATOM 0 HG SER A 8 -2.756 -5.273 7.731 1.00 1.00 H new ATOM 128 N GLY A 9 -1.391 -2.156 6.060 1.00 1.00 N ATOM 129 CA GLY A 9 -0.324 -1.500 6.796 1.00 1.00 C ATOM 130 C GLY A 9 0.376 -0.452 5.930 1.00 1.00 C ATOM 131 O GLY A 9 1.494 -0.672 5.464 1.00 1.00 O ATOM 0 H GLY A 9 -1.825 -1.582 5.337 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.732 -1.026 7.689 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.400 -2.242 7.132 1.00 1.00 H new ATOM 135 N TYR A 10 -0.309 0.666 5.739 1.00 1.00 N ATOM 136 CA TYR A 10 0.203 1.721 4.881 1.00 1.00 C ATOM 137 C TYR A 10 -0.373 3.081 5.281 1.00 1.00 C ATOM 138 O TYR A 10 -1.419 3.151 5.924 1.00 1.00 O ATOM 139 CB TYR A 10 -0.266 1.378 3.466 1.00 1.00 C ATOM 140 CG TYR A 10 0.531 2.074 2.360 1.00 1.00 C ATOM 141 CD1 TYR A 10 1.664 1.478 1.846 1.00 1.00 C ATOM 142 CD2 TYR A 10 0.116 3.299 1.878 1.00 1.00 C ATOM 143 CE1 TYR A 10 2.414 2.133 0.806 1.00 1.00 C ATOM 144 CE2 TYR A 10 0.865 3.954 0.837 1.00 1.00 C ATOM 145 CZ TYR A 10 1.977 3.339 0.353 1.00 1.00 C ATOM 146 OH TYR A 10 2.685 3.958 -0.630 1.00 1.00 O ATOM 0 H TYR A 10 -1.215 0.864 6.164 1.00 1.00 H new ATOM 0 HA TYR A 10 1.288 1.785 4.958 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.200 0.299 3.324 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.317 1.648 3.367 1.00 1.00 H new ATOM 0 HD1 TYR A 10 1.989 0.520 2.224 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.770 3.766 2.281 1.00 1.00 H new ATOM 0 HE1 TYR A 10 3.303 1.677 0.395 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.551 4.912 0.450 1.00 1.00 H new ATOM 0 HH TYR A 10 2.517 4.923 -0.596 1.00 1.00 H new ATOM 156 N GLU A 11 0.335 4.127 4.883 1.00 1.00 N ATOM 157 CA GLU A 11 -0.105 5.482 5.170 1.00 1.00 C ATOM 158 C GLU A 11 -0.140 6.312 3.886 1.00 1.00 C ATOM 159 O GLU A 11 0.561 6.003 2.923 1.00 1.00 O ATOM 160 CB GLU A 11 0.790 6.138 6.223 1.00 1.00 C ATOM 161 CG GLU A 11 0.061 6.259 7.563 1.00 1.00 C ATOM 162 CD GLU A 11 -0.863 7.478 7.577 1.00 1.00 C ATOM 163 OE1 GLU A 11 -1.581 7.657 6.570 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.831 8.203 8.595 1.00 1.00 O ATOM 0 H GLU A 11 1.211 4.064 4.364 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.115 5.436 5.577 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.699 5.550 6.351 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.096 7.127 5.881 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.520 5.356 7.748 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.788 6.340 8.371 1.00 1.00 H new ATOM 171 N VAL A 12 -0.962 7.351 3.912 1.00 1.00 N ATOM 172 CA VAL A 12 -1.175 8.168 2.729 1.00 1.00 C ATOM 173 C VAL A 12 0.026 9.095 2.533 1.00 1.00 C ATOM 174 O VAL A 12 -0.015 10.004 1.705 1.00 1.00 O ATOM 175 CB VAL A 12 -2.500 8.923 2.846 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.371 10.113 3.798 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.998 9.372 1.471 1.00 1.00 C ATOM 0 H VAL A 12 -1.489 7.646 4.734 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.251 7.541 1.840 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.239 8.239 3.263 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.327 10.632 3.863 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.083 9.758 4.787 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -1.611 10.798 3.423 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.942 9.906 1.582 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.260 10.031 1.014 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.148 8.499 0.836 1.00 1.00 H new ATOM 187 N HIS A 13 1.068 8.834 3.309 1.00 1.00 N ATOM 188 CA HIS A 13 2.285 9.623 3.218 1.00 1.00 C ATOM 189 C HIS A 13 2.982 9.340 1.885 1.00 1.00 C ATOM 190 O HIS A 13 3.127 10.235 1.054 1.00 1.00 O ATOM 191 CB HIS A 13 3.190 9.367 4.425 1.00 1.00 C ATOM 192 CG HIS A 13 2.488 9.495 5.756 1.00 1.00 C ATOM 193 ND1 HIS A 13 3.076 9.125 6.953 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.242 9.957 6.066 1.00 1.00 C ATOM 195 CE1 HIS A 13 2.214 9.357 7.932 1.00 1.00 C ATOM 196 NE2 HIS A 13 1.078 9.871 7.380 1.00 1.00 N ATOM 0 H HIS A 13 1.095 8.087 4.003 1.00 1.00 H new ATOM 0 HA HIS A 13 2.037 10.684 3.241 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.613 8.366 4.343 1.00 1.00 H new ATOM 0 HB3 HIS A 13 4.024 10.068 4.396 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.513 10.329 5.361 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.382 9.172 8.983 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.240 10.144 7.893 1.00 1.00 H new ATOM 204 N HIS A 14 3.394 8.091 1.723 1.00 1.00 N ATOM 205 CA HIS A 14 4.066 7.677 0.503 1.00 1.00 C ATOM 206 C HIS A 14 3.037 7.504 -0.616 1.00 1.00 C ATOM 207 O HIS A 14 2.157 6.649 -0.528 1.00 1.00 O ATOM 208 CB HIS A 14 4.899 6.417 0.742 1.00 1.00 C ATOM 209 CG HIS A 14 5.729 5.994 -0.447 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.143 4.689 -0.646 1.00 1.00 N ATOM 211 CD2 HIS A 14 6.216 6.717 -1.496 1.00 1.00 C ATOM 212 CE1 HIS A 14 6.848 4.640 -1.767 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.892 5.898 -2.292 1.00 1.00 N ATOM 0 H HIS A 14 3.275 7.352 2.416 1.00 1.00 H new ATOM 0 HA HIS A 14 4.767 8.451 0.189 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.560 6.587 1.592 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.232 5.599 1.016 1.00 1.00 H new ATOM 0 HD2 HIS A 14 6.075 7.776 -1.652 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.307 3.759 -2.190 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.366 6.165 -3.154 1.00 1.00 H new ATOM 221 N GLN A 15 3.182 8.329 -1.643 1.00 1.00 N ATOM 222 CA GLN A 15 2.269 8.284 -2.773 1.00 1.00 C ATOM 223 C GLN A 15 2.447 6.977 -3.547 1.00 1.00 C ATOM 224 O GLN A 15 3.526 6.386 -3.536 1.00 1.00 O ATOM 225 CB GLN A 15 2.470 9.494 -3.687 1.00 1.00 C ATOM 226 CG GLN A 15 3.922 9.589 -4.161 1.00 1.00 C ATOM 227 CD GLN A 15 4.743 10.489 -3.235 1.00 1.00 C ATOM 228 OE1 GLN A 15 5.350 10.045 -2.274 1.00 1.00 O ATOM 229 NE2 GLN A 15 4.728 11.774 -3.576 1.00 1.00 N ATOM 0 H GLN A 15 3.917 9.032 -1.716 1.00 1.00 H new ATOM 0 HA GLN A 15 1.248 8.322 -2.393 1.00 1.00 H new ATOM 0 HB2 GLN A 15 1.807 9.417 -4.549 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.197 10.405 -3.155 1.00 1.00 H new ATOM 0 HG2 GLN A 15 4.364 8.593 -4.192 1.00 1.00 H new ATOM 0 HG3 GLN A 15 3.952 9.983 -5.177 1.00 1.00 H new ATOM 0 HE21 GLN A 15 4.199 12.079 -4.393 1.00 1.00 H new ATOM 0 HE22 GLN A 15 5.246 12.455 -3.021 1.00 1.00 H new ATOM 238 N LYS A 16 1.372 6.563 -4.202 1.00 1.00 N ATOM 239 CA LYS A 16 1.396 5.339 -4.984 1.00 1.00 C ATOM 240 C LYS A 16 0.410 5.461 -6.147 1.00 1.00 C ATOM 241 O LYS A 16 -0.608 6.142 -6.032 1.00 1.00 O ATOM 242 CB LYS A 16 1.143 4.125 -4.087 1.00 1.00 C ATOM 243 CG LYS A 16 -0.025 4.383 -3.133 1.00 1.00 C ATOM 244 CD LYS A 16 -0.675 3.069 -2.694 1.00 1.00 C ATOM 245 CE LYS A 16 0.374 2.091 -2.160 1.00 1.00 C ATOM 246 NZ LYS A 16 -0.153 1.354 -0.989 1.00 1.00 N ATOM 0 H LYS A 16 0.478 7.054 -4.207 1.00 1.00 H new ATOM 0 HA LYS A 16 2.383 5.185 -5.419 1.00 1.00 H new ATOM 0 HB2 LYS A 16 0.928 3.252 -4.703 1.00 1.00 H new ATOM 0 HB3 LYS A 16 2.042 3.898 -3.514 1.00 1.00 H new ATOM 0 HG2 LYS A 16 0.329 4.928 -2.258 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -0.767 5.014 -3.623 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -1.419 3.267 -1.923 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -1.201 2.620 -3.536 1.00 1.00 H new ATOM 0 HE2 LYS A 16 0.656 1.387 -2.943 1.00 1.00 H new ATOM 0 HE3 LYS A 16 1.277 2.634 -1.879 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 0.284 0.411 -0.947 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 0.071 1.879 -0.119 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -1.184 1.254 -1.077 1.00 1.00 H new HETATM 260 N NH2 A 17 0.746 4.791 -7.239 1.00 1.00 N TER 263 NH2 A 17