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 10 TYR OH : rot 9:sc= 1.17 USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=1.2,f=1.1) USER MOD Single : A 6 HIS : no HD1:sc= 0.73 K(o=0.73,f=-5.9!) USER MOD Single : A 8 SER OG : rot -30:sc= 0.242 USER MOD Single : A 13 HIS : no HD1:sc= -1.31 X(o=-1.3,f=-0.98) USER MOD Single : A 15 GLN : amide:sc= -0.0976 X(o=-0.098,f=-0.21) USER MOD Single : A 16 LYS NZ :NH3+ -151:sc= 1.07 (180deg=-0.26!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.279 -0.123 7.618 1.00 1.00 C HETATM 2 O ACE A 0 6.922 0.419 6.573 1.00 1.00 O HETATM 3 CH3 ACE A 0 7.125 0.577 8.924 1.00 1.00 C HETATM 0 H1 ACE A 0 6.481 -0.010 9.578 1.00 1.00 H new HETATM 0 H2 ACE A 0 8.103 0.697 9.390 1.00 1.00 H new HETATM 0 H3 ACE A 0 6.679 1.558 8.761 1.00 1.00 H new ATOM 7 N ASP A 1 7.814 -1.333 7.691 1.00 1.00 N ATOM 8 CA ASP A 1 8.039 -2.126 6.494 1.00 1.00 C ATOM 9 C ASP A 1 6.717 -2.646 5.925 1.00 1.00 C ATOM 10 O ASP A 1 6.674 -3.140 4.799 1.00 1.00 O ATOM 11 CB ASP A 1 8.895 -3.315 6.931 1.00 1.00 C ATOM 12 CG ASP A 1 8.163 -4.368 7.764 1.00 1.00 C ATOM 13 OD1 ASP A 1 7.510 -3.960 8.749 1.00 1.00 O ATOM 14 OD2 ASP A 1 8.272 -5.559 7.398 1.00 1.00 O ATOM 0 H ASP A 1 8.098 -1.784 8.561 1.00 1.00 H new ATOM 0 HA ASP A 1 8.520 -1.527 5.721 1.00 1.00 H new ATOM 0 HB2 ASP A 1 9.303 -3.796 6.042 1.00 1.00 H new ATOM 0 HB3 ASP A 1 9.741 -2.942 7.508 1.00 1.00 H new ATOM 19 N ALA A 2 5.672 -2.518 6.729 1.00 1.00 N ATOM 20 CA ALA A 2 4.350 -2.957 6.314 1.00 1.00 C ATOM 21 C ALA A 2 3.896 -2.127 5.112 1.00 1.00 C ATOM 22 O ALA A 2 3.071 -2.577 4.318 1.00 1.00 O ATOM 23 CB ALA A 2 3.383 -2.852 7.495 1.00 1.00 C ATOM 0 H ALA A 2 5.714 -2.117 7.666 1.00 1.00 H new ATOM 0 HA ALA A 2 4.372 -4.002 6.003 1.00 1.00 H new ATOM 0 HB1 ALA A 2 2.392 -3.181 7.184 1.00 1.00 H new ATOM 0 HB2 ALA A 2 3.735 -3.483 8.311 1.00 1.00 H new ATOM 0 HB3 ALA A 2 3.332 -1.817 7.833 1.00 1.00 H new ATOM 29 N GLU A 3 4.453 -0.928 5.016 1.00 1.00 N ATOM 30 CA GLU A 3 4.100 -0.023 3.936 1.00 1.00 C ATOM 31 C GLU A 3 4.564 -0.591 2.594 1.00 1.00 C ATOM 32 O GLU A 3 4.237 -0.049 1.539 1.00 1.00 O ATOM 33 CB GLU A 3 4.687 1.370 4.174 1.00 1.00 C ATOM 34 CG GLU A 3 3.975 2.419 3.318 1.00 1.00 C ATOM 35 CD GLU A 3 4.103 3.812 3.938 1.00 1.00 C ATOM 36 OE1 GLU A 3 3.236 4.142 4.776 1.00 1.00 O ATOM 37 OE2 GLU A 3 5.065 4.515 3.560 1.00 1.00 O ATOM 0 H GLU A 3 5.146 -0.563 5.669 1.00 1.00 H new ATOM 0 HA GLU A 3 3.015 0.075 3.911 1.00 1.00 H new ATOM 0 HB2 GLU A 3 4.595 1.632 5.228 1.00 1.00 H new ATOM 0 HB3 GLU A 3 5.751 1.365 3.939 1.00 1.00 H new ATOM 0 HG2 GLU A 3 4.400 2.423 2.314 1.00 1.00 H new ATOM 0 HG3 GLU A 3 2.922 2.157 3.217 1.00 1.00 H new ATOM 44 N PHE A 4 5.320 -1.677 2.676 1.00 1.00 N ATOM 45 CA PHE A 4 5.803 -2.346 1.480 1.00 1.00 C ATOM 46 C PHE A 4 5.486 -3.842 1.523 1.00 1.00 C ATOM 47 O PHE A 4 6.256 -4.657 1.017 1.00 1.00 O ATOM 48 CB PHE A 4 7.321 -2.158 1.445 1.00 1.00 C ATOM 49 CG PHE A 4 7.950 -2.430 0.077 1.00 1.00 C ATOM 50 CD1 PHE A 4 7.468 -1.803 -1.030 1.00 1.00 C ATOM 51 CD2 PHE A 4 8.990 -3.299 -0.032 1.00 1.00 C ATOM 52 CE1 PHE A 4 8.051 -2.056 -2.299 1.00 1.00 C ATOM 53 CE2 PHE A 4 9.574 -3.551 -1.302 1.00 1.00 C ATOM 54 CZ PHE A 4 9.092 -2.924 -2.409 1.00 1.00 C ATOM 0 H PHE A 4 5.610 -2.110 3.553 1.00 1.00 H new ATOM 0 HA PHE A 4 5.321 -1.926 0.597 1.00 1.00 H new ATOM 0 HB2 PHE A 4 7.557 -1.137 1.746 1.00 1.00 H new ATOM 0 HB3 PHE A 4 7.776 -2.821 2.181 1.00 1.00 H new ATOM 0 HD1 PHE A 4 6.642 -1.113 -0.943 1.00 1.00 H new ATOM 0 HD2 PHE A 4 9.372 -3.797 0.847 1.00 1.00 H new ATOM 0 HE1 PHE A 4 7.668 -1.559 -3.178 1.00 1.00 H new ATOM 0 HE2 PHE A 4 10.401 -4.240 -1.389 1.00 1.00 H new ATOM 0 HZ PHE A 4 9.536 -3.116 -3.375 1.00 1.00 H new ATOM 64 N ARG A 5 4.352 -4.157 2.131 1.00 1.00 N ATOM 65 CA ARG A 5 3.926 -5.541 2.250 1.00 1.00 C ATOM 66 C ARG A 5 2.424 -5.659 1.984 1.00 1.00 C ATOM 67 O ARG A 5 1.989 -6.533 1.235 1.00 1.00 O ATOM 68 CB ARG A 5 4.236 -6.096 3.642 1.00 1.00 C ATOM 69 CG ARG A 5 5.714 -6.467 3.768 1.00 1.00 C ATOM 70 CD ARG A 5 5.938 -7.445 4.923 1.00 1.00 C ATOM 71 NE ARG A 5 6.115 -6.700 6.190 1.00 1.00 N ATOM 72 CZ ARG A 5 5.148 -6.526 7.101 1.00 1.00 C ATOM 73 NH1 ARG A 5 3.923 -7.025 6.881 1.00 1.00 N ATOM 74 NH2 ARG A 5 5.405 -5.854 8.231 1.00 1.00 N ATOM 0 H ARG A 5 3.715 -3.477 2.547 1.00 1.00 H new ATOM 0 HA ARG A 5 4.476 -6.122 1.510 1.00 1.00 H new ATOM 0 HB2 ARG A 5 3.978 -5.355 4.399 1.00 1.00 H new ATOM 0 HB3 ARG A 5 3.619 -6.974 3.833 1.00 1.00 H new ATOM 0 HG2 ARG A 5 6.061 -6.914 2.836 1.00 1.00 H new ATOM 0 HG3 ARG A 5 6.306 -5.566 3.930 1.00 1.00 H new ATOM 0 HD2 ARG A 5 5.089 -8.123 5.006 1.00 1.00 H new ATOM 0 HD3 ARG A 5 6.818 -8.058 4.726 1.00 1.00 H new ATOM 0 HE ARG A 5 7.031 -6.294 6.381 1.00 1.00 H new ATOM 0 HH11 ARG A 5 3.728 -7.537 6.021 1.00 1.00 H new ATOM 0 HH12 ARG A 5 3.186 -6.893 7.574 1.00 1.00 H new ATOM 0 HH21 ARG A 5 6.337 -5.475 8.398 1.00 1.00 H new ATOM 0 HH22 ARG A 5 4.669 -5.722 8.924 1.00 1.00 H new ATOM 88 N HIS A 6 1.672 -4.767 2.612 1.00 1.00 N ATOM 89 CA HIS A 6 0.225 -4.785 2.483 1.00 1.00 C ATOM 90 C HIS A 6 -0.328 -3.378 2.720 1.00 1.00 C ATOM 91 O HIS A 6 0.277 -2.582 3.437 1.00 1.00 O ATOM 92 CB HIS A 6 -0.391 -5.829 3.416 1.00 1.00 C ATOM 93 CG HIS A 6 -1.742 -6.332 2.968 1.00 1.00 C ATOM 94 ND1 HIS A 6 -2.916 -5.638 3.202 1.00 1.00 N ATOM 95 CD2 HIS A 6 -2.093 -7.467 2.297 1.00 1.00 C ATOM 96 CE1 HIS A 6 -3.922 -6.333 2.692 1.00 1.00 C ATOM 97 NE2 HIS A 6 -3.410 -7.466 2.132 1.00 1.00 N ATOM 0 H HIS A 6 2.038 -4.027 3.212 1.00 1.00 H new ATOM 0 HA HIS A 6 -0.050 -5.081 1.471 1.00 1.00 H new ATOM 0 HB2 HIS A 6 0.291 -6.675 3.498 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -0.487 -5.399 4.413 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -1.414 -8.236 1.958 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -4.964 -6.052 2.716 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -3.950 -8.193 1.663 1.00 1.00 H new ATOM 105 N ASP A 7 -1.472 -3.115 2.105 1.00 1.00 N ATOM 106 CA ASP A 7 -2.114 -1.819 2.242 1.00 1.00 C ATOM 107 C ASP A 7 -2.703 -1.693 3.649 1.00 1.00 C ATOM 108 O ASP A 7 -3.019 -0.592 4.097 1.00 1.00 O ATOM 109 CB ASP A 7 -3.256 -1.661 1.236 1.00 1.00 C ATOM 110 CG ASP A 7 -2.815 -1.381 -0.202 1.00 1.00 C ATOM 111 OD1 ASP A 7 -2.322 -2.336 -0.840 1.00 1.00 O ATOM 112 OD2 ASP A 7 -2.983 -0.219 -0.631 1.00 1.00 O ATOM 0 H ASP A 7 -1.971 -3.777 1.511 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.364 -1.050 2.060 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -3.857 -2.570 1.245 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -3.902 -0.848 1.567 1.00 1.00 H new ATOM 117 N SER A 8 -2.834 -2.836 4.306 1.00 1.00 N ATOM 118 CA SER A 8 -3.373 -2.866 5.655 1.00 1.00 C ATOM 119 C SER A 8 -2.419 -2.152 6.615 1.00 1.00 C ATOM 120 O SER A 8 -2.778 -1.872 7.758 1.00 1.00 O ATOM 121 CB SER A 8 -3.615 -4.304 6.119 1.00 1.00 C ATOM 122 OG SER A 8 -4.118 -4.357 7.451 1.00 1.00 O ATOM 0 H SER A 8 -2.576 -3.748 3.929 1.00 1.00 H new ATOM 0 HA SER A 8 -4.332 -2.347 5.653 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.322 -4.788 5.445 1.00 1.00 H new ATOM 0 HB3 SER A 8 -2.683 -4.866 6.061 1.00 1.00 H new ATOM 0 HG SER A 8 -3.774 -3.594 7.961 1.00 1.00 H new ATOM 128 N GLY A 9 -1.223 -1.878 6.116 1.00 1.00 N ATOM 129 CA GLY A 9 -0.228 -1.168 6.902 1.00 1.00 C ATOM 130 C GLY A 9 0.452 -0.079 6.071 1.00 1.00 C ATOM 131 O GLY A 9 1.676 0.049 6.091 1.00 1.00 O ATOM 0 H GLY A 9 -0.920 -2.135 5.177 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.701 -0.721 7.776 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.520 -1.871 7.269 1.00 1.00 H new ATOM 135 N TYR A 10 -0.369 0.678 5.359 1.00 1.00 N ATOM 136 CA TYR A 10 0.142 1.710 4.473 1.00 1.00 C ATOM 137 C TYR A 10 -0.482 3.069 4.795 1.00 1.00 C ATOM 138 O TYR A 10 -1.701 3.185 4.908 1.00 1.00 O ATOM 139 CB TYR A 10 -0.272 1.294 3.059 1.00 1.00 C ATOM 140 CG TYR A 10 0.402 2.105 1.950 1.00 1.00 C ATOM 141 CD1 TYR A 10 -0.023 3.390 1.679 1.00 1.00 C ATOM 142 CD2 TYR A 10 1.435 1.552 1.221 1.00 1.00 C ATOM 143 CE1 TYR A 10 0.611 4.153 0.635 1.00 1.00 C ATOM 144 CE2 TYR A 10 2.069 2.315 0.177 1.00 1.00 C ATOM 145 CZ TYR A 10 1.625 3.578 -0.064 1.00 1.00 C ATOM 146 OH TYR A 10 2.224 4.298 -1.050 1.00 1.00 O ATOM 0 H TYR A 10 -1.386 0.597 5.378 1.00 1.00 H new ATOM 0 HA TYR A 10 1.222 1.808 4.581 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.037 0.239 2.918 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.353 1.395 2.963 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.831 3.823 2.250 1.00 1.00 H new ATOM 0 HD2 TYR A 10 1.768 0.547 1.433 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.288 5.159 0.413 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.878 1.894 -0.401 1.00 1.00 H new ATOM 0 HH TYR A 10 1.906 5.224 -1.018 1.00 1.00 H new ATOM 156 N GLU A 11 0.383 4.063 4.935 1.00 1.00 N ATOM 157 CA GLU A 11 -0.070 5.413 5.222 1.00 1.00 C ATOM 158 C GLU A 11 -0.085 6.252 3.943 1.00 1.00 C ATOM 159 O GLU A 11 0.652 5.966 3.000 1.00 1.00 O ATOM 160 CB GLU A 11 0.803 6.067 6.296 1.00 1.00 C ATOM 161 CG GLU A 11 0.026 6.241 7.603 1.00 1.00 C ATOM 162 CD GLU A 11 -0.846 7.498 7.559 1.00 1.00 C ATOM 163 OE1 GLU A 11 -1.598 7.632 6.569 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.741 8.295 8.515 1.00 1.00 O ATOM 0 H GLU A 11 1.395 3.960 4.855 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.087 5.359 5.609 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.687 5.455 6.473 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.152 7.038 5.944 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.600 5.366 7.778 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.723 6.306 8.439 1.00 1.00 H new ATOM 171 N VAL A 12 -0.932 7.270 3.950 1.00 1.00 N ATOM 172 CA VAL A 12 -1.117 8.099 2.771 1.00 1.00 C ATOM 173 C VAL A 12 0.077 9.045 2.625 1.00 1.00 C ATOM 174 O VAL A 12 0.060 9.947 1.789 1.00 1.00 O ATOM 175 CB VAL A 12 -2.456 8.834 2.853 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.371 10.022 3.814 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.921 9.283 1.466 1.00 1.00 C ATOM 0 H VAL A 12 -1.499 7.540 4.754 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.155 7.483 1.873 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.197 8.138 3.245 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.336 10.527 3.854 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.106 9.666 4.810 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -1.610 10.720 3.464 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.875 9.803 1.553 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.180 9.955 1.034 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.040 8.411 0.822 1.00 1.00 H new ATOM 187 N HIS A 13 1.084 8.806 3.452 1.00 1.00 N ATOM 188 CA HIS A 13 2.298 9.603 3.402 1.00 1.00 C ATOM 189 C HIS A 13 3.045 9.320 2.098 1.00 1.00 C ATOM 190 O HIS A 13 3.465 10.245 1.405 1.00 1.00 O ATOM 191 CB HIS A 13 3.158 9.361 4.644 1.00 1.00 C ATOM 192 CG HIS A 13 2.511 9.799 5.936 1.00 1.00 C ATOM 193 ND1 HIS A 13 3.198 10.479 6.926 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.233 9.648 6.388 1.00 1.00 C ATOM 195 CE1 HIS A 13 2.362 10.720 7.925 1.00 1.00 C ATOM 196 NE2 HIS A 13 1.144 10.204 7.590 1.00 1.00 N ATOM 0 H HIS A 13 1.084 8.072 4.160 1.00 1.00 H new ATOM 0 HA HIS A 13 2.042 10.663 3.410 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.392 8.298 4.709 1.00 1.00 H new ATOM 0 HB3 HIS A 13 4.104 9.889 4.526 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.429 9.159 5.858 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.602 11.235 8.844 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.304 10.240 8.168 1.00 1.00 H new ATOM 204 N HIS A 14 3.188 8.036 1.802 1.00 1.00 N ATOM 205 CA HIS A 14 3.870 7.619 0.589 1.00 1.00 C ATOM 206 C HIS A 14 2.863 7.529 -0.560 1.00 1.00 C ATOM 207 O HIS A 14 1.805 6.918 -0.417 1.00 1.00 O ATOM 208 CB HIS A 14 4.630 6.310 0.815 1.00 1.00 C ATOM 209 CG HIS A 14 5.384 5.821 -0.399 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.099 6.667 -1.229 1.00 1.00 N ATOM 211 CD2 HIS A 14 5.528 4.566 -0.912 1.00 1.00 C ATOM 212 CE1 HIS A 14 6.644 5.943 -2.195 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.289 4.641 -1.997 1.00 1.00 N ATOM 0 H HIS A 14 2.843 7.271 2.382 1.00 1.00 H new ATOM 0 HA HIS A 14 4.618 8.363 0.314 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.333 6.447 1.636 1.00 1.00 H new ATOM 0 HB3 HIS A 14 3.923 5.540 1.126 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.096 3.664 -0.505 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.261 6.318 -2.998 1.00 1.00 H new ATOM 0 HE2 HIS A 14 6.563 3.854 -2.586 1.00 1.00 H new ATOM 221 N GLN A 15 3.228 8.147 -1.674 1.00 1.00 N ATOM 222 CA GLN A 15 2.353 8.177 -2.834 1.00 1.00 C ATOM 223 C GLN A 15 2.415 6.842 -3.579 1.00 1.00 C ATOM 224 O GLN A 15 3.471 6.451 -4.073 1.00 1.00 O ATOM 225 CB GLN A 15 2.713 9.339 -3.762 1.00 1.00 C ATOM 226 CG GLN A 15 2.691 10.670 -3.007 1.00 1.00 C ATOM 227 CD GLN A 15 1.382 10.841 -2.234 1.00 1.00 C ATOM 228 OE1 GLN A 15 0.306 10.946 -2.799 1.00 1.00 O ATOM 229 NE2 GLN A 15 1.532 10.863 -0.912 1.00 1.00 N ATOM 0 H GLN A 15 4.117 8.631 -1.798 1.00 1.00 H new ATOM 0 HA GLN A 15 1.330 8.333 -2.490 1.00 1.00 H new ATOM 0 HB2 GLN A 15 3.702 9.175 -4.189 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.009 9.377 -4.594 1.00 1.00 H new ATOM 0 HG2 GLN A 15 3.533 10.714 -2.317 1.00 1.00 H new ATOM 0 HG3 GLN A 15 2.812 11.493 -3.711 1.00 1.00 H new ATOM 0 HE21 GLN A 15 2.462 10.770 -0.503 1.00 1.00 H new ATOM 0 HE22 GLN A 15 0.717 10.973 -0.308 1.00 1.00 H new ATOM 238 N LYS A 16 1.269 6.179 -3.635 1.00 1.00 N ATOM 239 CA LYS A 16 1.188 4.878 -4.276 1.00 1.00 C ATOM 240 C LYS A 16 1.043 5.066 -5.788 1.00 1.00 C ATOM 241 O LYS A 16 0.016 4.713 -6.365 1.00 1.00 O ATOM 242 CB LYS A 16 0.070 4.041 -3.651 1.00 1.00 C ATOM 243 CG LYS A 16 0.309 2.547 -3.881 1.00 1.00 C ATOM 244 CD LYS A 16 -0.840 1.714 -3.310 1.00 1.00 C ATOM 245 CE LYS A 16 -0.510 0.221 -3.355 1.00 1.00 C ATOM 246 NZ LYS A 16 -1.685 -0.583 -2.949 1.00 1.00 N ATOM 0 H LYS A 16 0.389 6.519 -3.247 1.00 1.00 H new ATOM 0 HA LYS A 16 2.107 4.315 -4.111 1.00 1.00 H new ATOM 0 HB2 LYS A 16 0.014 4.243 -2.581 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -0.889 4.330 -4.081 1.00 1.00 H new ATOM 0 HG2 LYS A 16 0.409 2.351 -4.949 1.00 1.00 H new ATOM 0 HG3 LYS A 16 1.247 2.249 -3.413 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -1.036 2.016 -2.281 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -1.750 1.906 -3.878 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -0.201 -0.059 -4.362 1.00 1.00 H new ATOM 0 HE3 LYS A 16 0.330 0.008 -2.693 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -1.364 -1.473 -2.516 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -2.251 -0.047 -2.260 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -2.266 -0.795 -3.785 1.00 1.00 H new HETATM 260 N NH2 A 17 2.086 5.623 -6.385 1.00 1.00 N TER 263 NH2 A 17