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 6 HIS : no HD1:sc= 1.02 K(o=2.1,f=-3.9!) USER MOD Set 1.2: A 8 SER OG : rot -92:sc= 1.08 USER MOD Single : A 10 TYR OH : rot -164:sc= 0.522 USER MOD Single : A 13 HIS : no HD1:sc= -1.58 K(o=-1.6,f=-0.78) USER MOD Single : A 14 HIS : no HD1:sc= -0.0231 X(o=-0.023,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.363 K(o=-0.36,f=-1.1) USER MOD Single : A 16 LYS NZ :NH3+ 177:sc= 0.792 (180deg=0.762) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -12.266 -10.204 -1.170 1.00 1.00 C HETATM 2 O ACE A 0 -12.131 -10.684 -2.295 1.00 1.00 O HETATM 3 CH3 ACE A 0 -13.437 -9.340 -0.852 1.00 1.00 C HETATM 0 H1 ACE A 0 -14.012 -9.790 -0.043 1.00 1.00 H new HETATM 0 H2 ACE A 0 -13.089 -8.354 -0.545 1.00 1.00 H new HETATM 0 H3 ACE A 0 -14.068 -9.243 -1.735 1.00 1.00 H new ATOM 7 N ASP A 1 -11.421 -10.396 -0.167 1.00 1.00 N ATOM 8 CA ASP A 1 -10.234 -11.216 -0.335 1.00 1.00 C ATOM 9 C ASP A 1 -9.765 -11.783 1.007 1.00 1.00 C ATOM 10 O ASP A 1 -10.345 -11.482 2.049 1.00 1.00 O ATOM 11 CB ASP A 1 -9.153 -10.285 -0.886 1.00 1.00 C ATOM 12 CG ASP A 1 -8.062 -10.976 -1.706 1.00 1.00 C ATOM 13 OD1 ASP A 1 -8.060 -12.226 -1.710 1.00 1.00 O ATOM 14 OD2 ASP A 1 -7.254 -10.239 -2.311 1.00 1.00 O ATOM 0 H ASP A 1 -11.535 -9.997 0.765 1.00 1.00 H new ATOM 0 HA ASP A 1 -10.439 -12.057 -0.997 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -9.630 -9.528 -1.508 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -8.684 -9.763 -0.052 1.00 1.00 H new ATOM 19 N ALA A 2 -8.720 -12.595 0.938 1.00 1.00 N ATOM 20 CA ALA A 2 -8.163 -13.202 2.134 1.00 1.00 C ATOM 21 C ALA A 2 -7.371 -12.150 2.913 1.00 1.00 C ATOM 22 O ALA A 2 -6.957 -11.138 2.351 1.00 1.00 O ATOM 23 CB ALA A 2 -7.305 -14.407 1.744 1.00 1.00 C ATOM 0 H ALA A 2 -8.244 -12.846 0.071 1.00 1.00 H new ATOM 0 HA ALA A 2 -8.958 -13.566 2.785 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -6.887 -14.862 2.642 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -7.921 -15.138 1.220 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -6.495 -14.081 1.092 1.00 1.00 H new ATOM 29 N GLU A 3 -7.184 -12.426 4.196 1.00 1.00 N ATOM 30 CA GLU A 3 -6.465 -11.508 5.062 1.00 1.00 C ATOM 31 C GLU A 3 -4.986 -11.461 4.675 1.00 1.00 C ATOM 32 O GLU A 3 -4.219 -10.677 5.233 1.00 1.00 O ATOM 33 CB GLU A 3 -6.635 -11.894 6.533 1.00 1.00 C ATOM 34 CG GLU A 3 -8.049 -11.575 7.023 1.00 1.00 C ATOM 35 CD GLU A 3 -8.189 -10.090 7.365 1.00 1.00 C ATOM 36 OE1 GLU A 3 -8.388 -9.305 6.413 1.00 1.00 O ATOM 37 OE2 GLU A 3 -8.093 -9.774 8.571 1.00 1.00 O ATOM 0 H GLU A 3 -7.518 -13.273 4.656 1.00 1.00 H new ATOM 0 HA GLU A 3 -6.886 -10.511 4.931 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -6.434 -12.958 6.659 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -5.906 -11.357 7.140 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -8.773 -11.845 6.255 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -8.278 -12.177 7.902 1.00 1.00 H new ATOM 44 N PHE A 4 -4.629 -12.310 3.723 1.00 1.00 N ATOM 45 CA PHE A 4 -3.254 -12.378 3.257 1.00 1.00 C ATOM 46 C PHE A 4 -2.945 -11.233 2.292 1.00 1.00 C ATOM 47 O PHE A 4 -1.806 -11.076 1.853 1.00 1.00 O ATOM 48 CB PHE A 4 -3.097 -13.709 2.519 1.00 1.00 C ATOM 49 CG PHE A 4 -2.875 -14.910 3.440 1.00 1.00 C ATOM 50 CD1 PHE A 4 -3.927 -15.464 4.101 1.00 1.00 C ATOM 51 CD2 PHE A 4 -1.626 -15.424 3.598 1.00 1.00 C ATOM 52 CE1 PHE A 4 -3.721 -16.579 4.956 1.00 1.00 C ATOM 53 CE2 PHE A 4 -1.420 -16.539 4.454 1.00 1.00 C ATOM 54 CZ PHE A 4 -2.472 -17.093 5.114 1.00 1.00 C ATOM 0 H PHE A 4 -5.268 -12.957 3.261 1.00 1.00 H new ATOM 0 HA PHE A 4 -2.570 -12.299 4.102 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -3.988 -13.886 1.917 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -2.256 -13.633 1.829 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -4.919 -15.056 3.976 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -0.791 -14.985 3.073 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -4.556 -17.019 5.481 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -0.428 -16.947 4.581 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.316 -17.941 5.764 1.00 1.00 H new ATOM 64 N ARG A 5 -3.979 -10.462 1.988 1.00 1.00 N ATOM 65 CA ARG A 5 -3.831 -9.334 1.084 1.00 1.00 C ATOM 66 C ARG A 5 -4.634 -8.136 1.594 1.00 1.00 C ATOM 67 O ARG A 5 -5.857 -8.206 1.706 1.00 1.00 O ATOM 68 CB ARG A 5 -4.304 -9.693 -0.326 1.00 1.00 C ATOM 69 CG ARG A 5 -3.250 -10.522 -1.063 1.00 1.00 C ATOM 70 CD ARG A 5 -3.647 -10.738 -2.525 1.00 1.00 C ATOM 71 NE ARG A 5 -4.847 -11.600 -2.602 1.00 1.00 N ATOM 72 CZ ARG A 5 -4.808 -12.934 -2.724 1.00 1.00 C ATOM 73 NH1 ARG A 5 -3.631 -13.560 -2.855 1.00 1.00 N ATOM 74 NH2 ARG A 5 -5.946 -13.641 -2.715 1.00 1.00 N ATOM 0 H ARG A 5 -4.922 -10.596 2.352 1.00 1.00 H new ATOM 0 HA ARG A 5 -2.773 -9.076 1.046 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -5.238 -10.253 -0.269 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -4.513 -8.782 -0.887 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -2.286 -10.016 -1.015 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -3.129 -11.486 -0.569 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -3.847 -9.778 -3.001 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -2.823 -11.198 -3.070 1.00 1.00 H new ATOM 0 HE ARG A 5 -5.762 -11.151 -2.560 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -2.765 -13.021 -2.862 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -3.601 -14.575 -2.948 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -6.842 -13.164 -2.615 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -5.916 -14.656 -2.808 1.00 1.00 H new ATOM 88 N HIS A 6 -3.914 -7.064 1.890 1.00 1.00 N ATOM 89 CA HIS A 6 -4.545 -5.852 2.386 1.00 1.00 C ATOM 90 C HIS A 6 -3.604 -4.663 2.181 1.00 1.00 C ATOM 91 O HIS A 6 -2.495 -4.825 1.673 1.00 1.00 O ATOM 92 CB HIS A 6 -4.977 -6.022 3.844 1.00 1.00 C ATOM 93 CG HIS A 6 -3.837 -6.299 4.794 1.00 1.00 C ATOM 94 ND1 HIS A 6 -3.251 -5.314 5.569 1.00 1.00 N ATOM 95 CD2 HIS A 6 -3.182 -7.459 5.086 1.00 1.00 C ATOM 96 CE1 HIS A 6 -2.287 -5.867 6.291 1.00 1.00 C ATOM 97 NE2 HIS A 6 -2.246 -7.197 5.990 1.00 1.00 N ATOM 0 H HIS A 6 -2.900 -7.009 1.796 1.00 1.00 H new ATOM 0 HA HIS A 6 -5.455 -5.653 1.819 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -5.494 -5.118 4.167 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -5.695 -6.840 3.906 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -3.390 -8.427 4.655 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -1.647 -5.355 6.994 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -1.602 -7.878 6.393 1.00 1.00 H new ATOM 105 N ASP A 7 -4.080 -3.495 2.587 1.00 1.00 N ATOM 106 CA ASP A 7 -3.289 -2.282 2.469 1.00 1.00 C ATOM 107 C ASP A 7 -3.422 -1.465 3.756 1.00 1.00 C ATOM 108 O ASP A 7 -3.149 -0.266 3.765 1.00 1.00 O ATOM 109 CB ASP A 7 -3.778 -1.416 1.306 1.00 1.00 C ATOM 110 CG ASP A 7 -2.736 -0.452 0.736 1.00 1.00 C ATOM 111 OD1 ASP A 7 -1.580 -0.898 0.571 1.00 1.00 O ATOM 112 OD2 ASP A 7 -3.119 0.709 0.477 1.00 1.00 O ATOM 0 H ASP A 7 -5.004 -3.363 2.998 1.00 1.00 H new ATOM 0 HA ASP A 7 -2.253 -2.571 2.292 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -4.122 -2.070 0.505 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -4.641 -0.839 1.640 1.00 1.00 H new ATOM 117 N SER A 8 -3.840 -2.148 4.812 1.00 1.00 N ATOM 118 CA SER A 8 -4.025 -1.497 6.098 1.00 1.00 C ATOM 119 C SER A 8 -2.670 -1.085 6.675 1.00 1.00 C ATOM 120 O SER A 8 -2.585 -0.140 7.457 1.00 1.00 O ATOM 121 CB SER A 8 -4.763 -2.412 7.077 1.00 1.00 C ATOM 122 OG SER A 8 -3.925 -3.454 7.570 1.00 1.00 O ATOM 0 H SER A 8 -4.056 -3.145 4.803 1.00 1.00 H new ATOM 0 HA SER A 8 -4.634 -0.606 5.946 1.00 1.00 H new ATOM 0 HB2 SER A 8 -5.137 -1.821 7.913 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.630 -2.848 6.582 1.00 1.00 H new ATOM 0 HG SER A 8 -4.022 -4.247 7.003 1.00 1.00 H new ATOM 128 N GLY A 9 -1.642 -1.816 6.268 1.00 1.00 N ATOM 129 CA GLY A 9 -0.291 -1.522 6.715 1.00 1.00 C ATOM 130 C GLY A 9 0.383 -0.505 5.791 1.00 1.00 C ATOM 131 O GLY A 9 1.472 -0.755 5.277 1.00 1.00 O ATOM 0 H GLY A 9 -1.718 -2.611 5.634 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.317 -1.133 7.733 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.296 -2.440 6.740 1.00 1.00 H new ATOM 135 N TYR A 10 -0.292 0.620 5.610 1.00 1.00 N ATOM 136 CA TYR A 10 0.223 1.671 4.749 1.00 1.00 C ATOM 137 C TYR A 10 -0.294 3.043 5.190 1.00 1.00 C ATOM 138 O TYR A 10 -1.321 3.137 5.859 1.00 1.00 O ATOM 139 CB TYR A 10 -0.307 1.366 3.347 1.00 1.00 C ATOM 140 CG TYR A 10 0.362 2.182 2.238 1.00 1.00 C ATOM 141 CD1 TYR A 10 1.492 1.697 1.611 1.00 1.00 C ATOM 142 CD2 TYR A 10 -0.165 3.402 1.865 1.00 1.00 C ATOM 143 CE1 TYR A 10 2.121 2.465 0.567 1.00 1.00 C ATOM 144 CE2 TYR A 10 0.464 4.169 0.822 1.00 1.00 C ATOM 145 CZ TYR A 10 1.576 3.662 0.224 1.00 1.00 C ATOM 146 OH TYR A 10 2.170 4.387 -0.762 1.00 1.00 O ATOM 0 H TYR A 10 -1.191 0.827 6.045 1.00 1.00 H new ATOM 0 HA TYR A 10 1.312 1.699 4.787 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.166 0.305 3.139 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.380 1.555 3.326 1.00 1.00 H new ATOM 0 HD1 TYR A 10 1.904 0.742 1.903 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -1.049 3.781 2.356 1.00 1.00 H new ATOM 0 HE1 TYR A 10 3.006 2.098 0.068 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.062 5.125 0.521 1.00 1.00 H new ATOM 0 HH TYR A 10 1.843 5.310 -0.731 1.00 1.00 H new ATOM 156 N GLU A 11 0.442 4.071 4.796 1.00 1.00 N ATOM 157 CA GLU A 11 0.074 5.433 5.146 1.00 1.00 C ATOM 158 C GLU A 11 0.014 6.306 3.890 1.00 1.00 C ATOM 159 O GLU A 11 0.755 6.078 2.936 1.00 1.00 O ATOM 160 CB GLU A 11 1.045 6.016 6.173 1.00 1.00 C ATOM 161 CG GLU A 11 0.411 6.058 7.565 1.00 1.00 C ATOM 162 CD GLU A 11 -0.529 7.257 7.703 1.00 1.00 C ATOM 163 OE1 GLU A 11 -1.233 7.544 6.711 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.524 7.859 8.799 1.00 1.00 O ATOM 0 H GLU A 11 1.292 3.989 4.238 1.00 1.00 H new ATOM 0 HA GLU A 11 -0.917 5.416 5.600 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.954 5.415 6.201 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.337 7.022 5.872 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.141 5.136 7.745 1.00 1.00 H new ATOM 0 HG3 GLU A 11 1.192 6.115 8.323 1.00 1.00 H new ATOM 171 N VAL A 12 -0.876 7.287 3.933 1.00 1.00 N ATOM 172 CA VAL A 12 -1.103 8.141 2.780 1.00 1.00 C ATOM 173 C VAL A 12 0.085 9.092 2.614 1.00 1.00 C ATOM 174 O VAL A 12 0.086 9.939 1.722 1.00 1.00 O ATOM 175 CB VAL A 12 -2.438 8.873 2.926 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.311 10.061 3.881 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.970 9.320 1.563 1.00 1.00 C ATOM 0 H VAL A 12 -1.448 7.509 4.748 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.172 7.544 1.870 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.157 8.175 3.354 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.274 10.564 3.967 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -1.998 9.707 4.863 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -1.570 10.761 3.495 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.920 9.838 1.695 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.252 9.993 1.095 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.118 8.448 0.926 1.00 1.00 H new ATOM 187 N HIS A 13 1.067 8.919 3.486 1.00 1.00 N ATOM 188 CA HIS A 13 2.249 9.763 3.459 1.00 1.00 C ATOM 189 C HIS A 13 3.035 9.505 2.172 1.00 1.00 C ATOM 190 O HIS A 13 3.591 10.431 1.584 1.00 1.00 O ATOM 191 CB HIS A 13 3.092 9.558 4.719 1.00 1.00 C ATOM 192 CG HIS A 13 2.322 9.723 6.007 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.599 8.988 7.147 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.282 10.548 6.324 1.00 1.00 C ATOM 195 CE1 HIS A 13 1.757 9.361 8.100 1.00 1.00 C ATOM 196 NE2 HIS A 13 0.942 10.327 7.588 1.00 1.00 N ATOM 0 H HIS A 13 1.068 8.207 4.216 1.00 1.00 H new ATOM 0 HA HIS A 13 1.951 10.811 3.458 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.528 8.559 4.694 1.00 1.00 H new ATOM 0 HB3 HIS A 13 3.920 10.267 4.709 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.815 11.260 5.659 1.00 1.00 H new ATOM 0 HE1 HIS A 13 1.722 8.969 9.106 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.194 10.802 8.093 1.00 1.00 H new ATOM 204 N HIS A 14 3.055 8.242 1.772 1.00 1.00 N ATOM 205 CA HIS A 14 3.754 7.852 0.559 1.00 1.00 C ATOM 206 C HIS A 14 2.750 7.696 -0.585 1.00 1.00 C ATOM 207 O HIS A 14 1.624 7.249 -0.371 1.00 1.00 O ATOM 208 CB HIS A 14 4.586 6.590 0.794 1.00 1.00 C ATOM 209 CG HIS A 14 5.638 6.342 -0.261 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.888 6.937 -0.228 1.00 1.00 N ATOM 211 CD2 HIS A 14 5.614 5.560 -1.378 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.575 6.524 -1.282 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.784 5.671 -1.994 1.00 1.00 N ATOM 0 H HIS A 14 2.598 7.475 2.266 1.00 1.00 H new ATOM 0 HA HIS A 14 4.458 8.634 0.273 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.072 6.664 1.767 1.00 1.00 H new ATOM 0 HB3 HIS A 14 3.918 5.730 0.836 1.00 1.00 H new ATOM 0 HD2 HIS A 14 4.783 4.953 -1.706 1.00 1.00 H new ATOM 0 HE1 HIS A 14 8.585 6.812 -1.534 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.048 5.197 -2.857 1.00 1.00 H new ATOM 221 N GLN A 15 3.194 8.073 -1.775 1.00 1.00 N ATOM 222 CA GLN A 15 2.352 7.969 -2.955 1.00 1.00 C ATOM 223 C GLN A 15 2.711 6.714 -3.754 1.00 1.00 C ATOM 224 O GLN A 15 3.869 6.299 -3.777 1.00 1.00 O ATOM 225 CB GLN A 15 2.468 9.224 -3.823 1.00 1.00 C ATOM 226 CG GLN A 15 1.877 10.441 -3.109 1.00 1.00 C ATOM 227 CD GLN A 15 2.792 10.910 -1.976 1.00 1.00 C ATOM 228 OE1 GLN A 15 3.953 11.230 -2.173 1.00 1.00 O ATOM 229 NE2 GLN A 15 2.207 10.932 -0.782 1.00 1.00 N ATOM 0 H GLN A 15 4.126 8.451 -1.948 1.00 1.00 H new ATOM 0 HA GLN A 15 1.314 7.885 -2.632 1.00 1.00 H new ATOM 0 HB2 GLN A 15 3.515 9.411 -4.061 1.00 1.00 H new ATOM 0 HB3 GLN A 15 1.950 9.066 -4.769 1.00 1.00 H new ATOM 0 HG2 GLN A 15 1.732 11.251 -3.823 1.00 1.00 H new ATOM 0 HG3 GLN A 15 0.895 10.190 -2.708 1.00 1.00 H new ATOM 0 HE21 GLN A 15 1.231 10.651 -0.687 1.00 1.00 H new ATOM 0 HE22 GLN A 15 2.734 11.230 0.039 1.00 1.00 H new ATOM 238 N LYS A 16 1.697 6.146 -4.389 1.00 1.00 N ATOM 239 CA LYS A 16 1.893 4.954 -5.196 1.00 1.00 C ATOM 240 C LYS A 16 0.924 4.980 -6.380 1.00 1.00 C ATOM 241 O LYS A 16 0.476 3.932 -6.842 1.00 1.00 O ATOM 242 CB LYS A 16 1.777 3.696 -4.333 1.00 1.00 C ATOM 243 CG LYS A 16 0.424 3.645 -3.619 1.00 1.00 C ATOM 244 CD LYS A 16 0.252 2.324 -2.867 1.00 1.00 C ATOM 245 CE LYS A 16 -0.980 2.367 -1.960 1.00 1.00 C ATOM 246 NZ LYS A 16 -0.872 1.347 -0.892 1.00 1.00 N ATOM 0 H LYS A 16 0.737 6.489 -4.361 1.00 1.00 H new ATOM 0 HA LYS A 16 2.901 4.936 -5.609 1.00 1.00 H new ATOM 0 HB2 LYS A 16 1.897 2.810 -4.957 1.00 1.00 H new ATOM 0 HB3 LYS A 16 2.581 3.679 -3.598 1.00 1.00 H new ATOM 0 HG2 LYS A 16 0.345 4.478 -2.921 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -0.380 3.761 -4.346 1.00 1.00 H new ATOM 0 HD2 LYS A 16 0.155 1.505 -3.580 1.00 1.00 H new ATOM 0 HD3 LYS A 16 1.141 2.123 -2.270 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -1.078 3.358 -1.516 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -1.880 2.191 -2.550 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -1.691 1.423 -0.255 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -0.852 0.399 -1.318 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 0.003 1.502 -0.351 1.00 1.00 H new HETATM 260 N NH2 A 17 0.629 6.188 -6.836 1.00 1.00 N TER 263 NH2 A 17