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 20:sc= -0.207 USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=-0.21,f=-0.21) USER MOD Single : A 6 HIS : no HD1:sc= 0.187 K(o=0.19,f=-3.1!) USER MOD Single : A 8 SER OG : rot 58:sc= 0.701 USER MOD Single : A 13 HIS : no HD1:sc= -0.57 K(o=-0.57,f=-1.2) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= 3.42 (180deg=3.01) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -10.412 -15.850 4.844 1.00 1.00 C HETATM 2 O ACE A 0 -9.874 -15.392 5.850 1.00 1.00 O HETATM 3 CH3 ACE A 0 -10.477 -17.322 4.624 1.00 1.00 C HETATM 0 H1 ACE A 0 -11.519 -17.634 4.557 1.00 1.00 H new HETATM 0 H2 ACE A 0 -9.962 -17.574 3.697 1.00 1.00 H new HETATM 0 H3 ACE A 0 -9.997 -17.836 5.457 1.00 1.00 H new ATOM 7 N ASP A 1 -10.966 -15.116 3.889 1.00 1.00 N ATOM 8 CA ASP A 1 -10.979 -13.666 3.973 1.00 1.00 C ATOM 9 C ASP A 1 -12.055 -13.183 4.948 1.00 1.00 C ATOM 10 O ASP A 1 -13.098 -12.683 4.529 1.00 1.00 O ATOM 11 CB ASP A 1 -11.320 -13.166 2.568 1.00 1.00 C ATOM 12 CG ASP A 1 -10.272 -13.478 1.499 1.00 1.00 C ATOM 13 OD1 ASP A 1 -9.292 -12.705 1.421 1.00 1.00 O ATOM 14 OD2 ASP A 1 -10.473 -14.483 0.783 1.00 1.00 O ATOM 0 H ASP A 1 -11.409 -15.499 3.054 1.00 1.00 H new ATOM 0 HA ASP A 1 -10.018 -13.293 4.328 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -12.270 -13.605 2.263 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -11.466 -12.087 2.608 1.00 1.00 H new ATOM 19 N ALA A 2 -11.764 -13.349 6.230 1.00 1.00 N ATOM 20 CA ALA A 2 -12.664 -12.878 7.269 1.00 1.00 C ATOM 21 C ALA A 2 -12.762 -11.352 7.198 1.00 1.00 C ATOM 22 O ALA A 2 -13.846 -10.789 7.342 1.00 1.00 O ATOM 23 CB ALA A 2 -12.172 -13.368 8.632 1.00 1.00 C ATOM 0 H ALA A 2 -10.917 -13.803 6.573 1.00 1.00 H new ATOM 0 HA ALA A 2 -13.666 -13.281 7.121 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -12.847 -13.015 9.411 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -12.148 -14.458 8.640 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -11.170 -12.981 8.818 1.00 1.00 H new ATOM 29 N GLU A 3 -11.615 -10.727 6.978 1.00 1.00 N ATOM 30 CA GLU A 3 -11.569 -9.284 6.812 1.00 1.00 C ATOM 31 C GLU A 3 -11.489 -8.923 5.327 1.00 1.00 C ATOM 32 O GLU A 3 -11.003 -9.712 4.518 1.00 1.00 O ATOM 33 CB GLU A 3 -10.397 -8.680 7.587 1.00 1.00 C ATOM 34 CG GLU A 3 -10.881 -7.608 8.566 1.00 1.00 C ATOM 35 CD GLU A 3 -11.158 -6.289 7.841 1.00 1.00 C ATOM 36 OE1 GLU A 3 -12.270 -6.170 7.283 1.00 1.00 O ATOM 37 OE2 GLU A 3 -10.251 -5.429 7.862 1.00 1.00 O ATOM 0 H GLU A 3 -10.710 -11.193 6.911 1.00 1.00 H new ATOM 0 HA GLU A 3 -12.487 -8.861 7.220 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -9.873 -9.465 8.132 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -9.681 -8.244 6.890 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -11.787 -7.950 9.066 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -10.130 -7.451 9.340 1.00 1.00 H new ATOM 44 N PHE A 4 -11.973 -7.730 5.013 1.00 1.00 N ATOM 45 CA PHE A 4 -11.951 -7.251 3.642 1.00 1.00 C ATOM 46 C PHE A 4 -10.515 -7.041 3.158 1.00 1.00 C ATOM 47 O PHE A 4 -9.616 -6.792 3.959 1.00 1.00 O ATOM 48 CB PHE A 4 -12.683 -5.907 3.626 1.00 1.00 C ATOM 49 CG PHE A 4 -13.057 -5.419 2.225 1.00 1.00 C ATOM 50 CD1 PHE A 4 -14.175 -5.895 1.615 1.00 1.00 C ATOM 51 CD2 PHE A 4 -12.271 -4.508 1.591 1.00 1.00 C ATOM 52 CE1 PHE A 4 -14.522 -5.442 0.314 1.00 1.00 C ATOM 53 CE2 PHE A 4 -12.618 -4.054 0.291 1.00 1.00 C ATOM 54 CZ PHE A 4 -13.736 -4.531 -0.320 1.00 1.00 C ATOM 0 H PHE A 4 -12.383 -7.081 5.685 1.00 1.00 H new ATOM 0 HA PHE A 4 -12.425 -7.981 2.985 1.00 1.00 H new ATOM 0 HB2 PHE A 4 -13.590 -5.992 4.224 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -12.054 -5.157 4.105 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -14.799 -6.618 2.120 1.00 1.00 H new ATOM 0 HD2 PHE A 4 -11.383 -4.130 2.076 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -15.409 -5.821 -0.171 1.00 1.00 H new ATOM 0 HE2 PHE A 4 -11.994 -3.330 -0.213 1.00 1.00 H new ATOM 0 HZ PHE A 4 -13.999 -4.186 -1.309 1.00 1.00 H new ATOM 64 N ARG A 5 -10.344 -7.149 1.848 1.00 1.00 N ATOM 65 CA ARG A 5 -9.031 -6.983 1.248 1.00 1.00 C ATOM 66 C ARG A 5 -8.748 -5.502 0.990 1.00 1.00 C ATOM 67 O ARG A 5 -9.223 -4.938 0.006 1.00 1.00 O ATOM 68 CB ARG A 5 -8.927 -7.753 -0.070 1.00 1.00 C ATOM 69 CG ARG A 5 -9.038 -9.260 0.164 1.00 1.00 C ATOM 70 CD ARG A 5 -8.792 -10.036 -1.131 1.00 1.00 C ATOM 71 NE ARG A 5 -8.996 -11.484 -0.901 1.00 1.00 N ATOM 72 CZ ARG A 5 -9.108 -12.392 -1.880 1.00 1.00 C ATOM 73 NH1 ARG A 5 -8.940 -12.024 -3.157 1.00 1.00 N ATOM 74 NH2 ARG A 5 -9.389 -13.668 -1.581 1.00 1.00 N ATOM 0 H ARG A 5 -11.093 -7.349 1.186 1.00 1.00 H new ATOM 0 HA ARG A 5 -8.295 -7.380 1.947 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -9.716 -7.428 -0.748 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -7.977 -7.526 -0.554 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -8.315 -9.568 0.920 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -10.028 -9.499 0.553 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -9.469 -9.684 -1.909 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -7.777 -9.855 -1.486 1.00 1.00 H new ATOM 0 HE ARG A 5 -9.055 -11.811 0.063 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -8.727 -11.053 -3.384 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -9.025 -12.715 -3.902 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -9.518 -13.948 -0.609 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -9.474 -14.359 -2.326 1.00 1.00 H new ATOM 88 N HIS A 6 -7.975 -4.915 1.892 1.00 1.00 N ATOM 89 CA HIS A 6 -7.616 -3.512 1.770 1.00 1.00 C ATOM 90 C HIS A 6 -6.293 -3.256 2.494 1.00 1.00 C ATOM 91 O HIS A 6 -5.798 -4.121 3.215 1.00 1.00 O ATOM 92 CB HIS A 6 -8.750 -2.615 2.273 1.00 1.00 C ATOM 93 CG HIS A 6 -9.314 -3.030 3.611 1.00 1.00 C ATOM 94 ND1 HIS A 6 -10.500 -2.525 4.114 1.00 1.00 N ATOM 95 CD2 HIS A 6 -8.843 -3.908 4.543 1.00 1.00 C ATOM 96 CE1 HIS A 6 -10.722 -3.079 5.297 1.00 1.00 C ATOM 97 NE2 HIS A 6 -9.694 -3.935 5.561 1.00 1.00 N ATOM 0 H HIS A 6 -7.587 -5.385 2.710 1.00 1.00 H new ATOM 0 HA HIS A 6 -7.470 -3.260 0.719 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -8.384 -1.591 2.346 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -9.553 -2.614 1.536 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -7.932 -4.483 4.466 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -11.569 -2.886 5.939 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -9.595 -4.503 6.403 1.00 1.00 H new ATOM 105 N ASP A 7 -5.757 -2.064 2.276 1.00 1.00 N ATOM 106 CA ASP A 7 -4.495 -1.687 2.890 1.00 1.00 C ATOM 107 C ASP A 7 -4.574 -1.931 4.398 1.00 1.00 C ATOM 108 O ASP A 7 -5.429 -1.365 5.078 1.00 1.00 O ATOM 109 CB ASP A 7 -4.194 -0.204 2.665 1.00 1.00 C ATOM 110 CG ASP A 7 -4.167 0.236 1.200 1.00 1.00 C ATOM 111 OD1 ASP A 7 -5.234 0.137 0.558 1.00 1.00 O ATOM 112 OD2 ASP A 7 -3.079 0.661 0.756 1.00 1.00 O ATOM 0 H ASP A 7 -6.174 -1.347 1.683 1.00 1.00 H new ATOM 0 HA ASP A 7 -3.706 -2.287 2.436 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -4.943 0.387 3.192 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -3.229 0.028 3.116 1.00 1.00 H new ATOM 117 N SER A 8 -3.671 -2.774 4.877 1.00 1.00 N ATOM 118 CA SER A 8 -3.631 -3.103 6.292 1.00 1.00 C ATOM 119 C SER A 8 -2.214 -2.906 6.835 1.00 1.00 C ATOM 120 O SER A 8 -1.797 -3.604 7.758 1.00 1.00 O ATOM 121 CB SER A 8 -4.098 -4.540 6.536 1.00 1.00 C ATOM 122 OG SER A 8 -5.404 -4.772 6.015 1.00 1.00 O ATOM 0 H SER A 8 -2.962 -3.239 4.311 1.00 1.00 H new ATOM 0 HA SER A 8 -4.311 -2.434 6.819 1.00 1.00 H new ATOM 0 HB2 SER A 8 -3.395 -5.233 6.074 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.093 -4.746 7.606 1.00 1.00 H new ATOM 0 HG SER A 8 -5.412 -4.580 5.054 1.00 1.00 H new ATOM 128 N GLY A 9 -1.514 -1.953 6.240 1.00 1.00 N ATOM 129 CA GLY A 9 -0.150 -1.659 6.648 1.00 1.00 C ATOM 130 C GLY A 9 0.455 -0.551 5.784 1.00 1.00 C ATOM 131 O GLY A 9 1.567 -0.690 5.279 1.00 1.00 O ATOM 0 H GLY A 9 -1.865 -1.373 5.478 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.137 -1.356 7.695 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.459 -2.560 6.569 1.00 1.00 H new ATOM 135 N TYR A 10 -0.305 0.525 5.641 1.00 1.00 N ATOM 136 CA TYR A 10 0.132 1.647 4.828 1.00 1.00 C ATOM 137 C TYR A 10 -0.496 2.955 5.315 1.00 1.00 C ATOM 138 O TYR A 10 -1.573 2.946 5.909 1.00 1.00 O ATOM 139 CB TYR A 10 -0.359 1.356 3.409 1.00 1.00 C ATOM 140 CG TYR A 10 0.374 2.147 2.323 1.00 1.00 C ATOM 141 CD1 TYR A 10 -0.058 3.412 1.979 1.00 1.00 C ATOM 142 CD2 TYR A 10 1.467 1.595 1.686 1.00 1.00 C ATOM 143 CE1 TYR A 10 0.631 4.155 0.957 1.00 1.00 C ATOM 144 CE2 TYR A 10 2.157 2.339 0.664 1.00 1.00 C ATOM 145 CZ TYR A 10 1.705 3.582 0.350 1.00 1.00 C ATOM 146 OH TYR A 10 2.356 4.285 -0.616 1.00 1.00 O ATOM 0 H TYR A 10 -1.221 0.643 6.075 1.00 1.00 H new ATOM 0 HA TYR A 10 1.215 1.760 4.880 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.246 0.291 3.207 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.424 1.580 3.351 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.913 3.844 2.477 1.00 1.00 H new ATOM 0 HD2 TYR A 10 1.805 0.605 1.954 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.303 5.145 0.678 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.014 1.919 0.159 1.00 1.00 H new ATOM 0 HH TYR A 10 2.145 5.238 -0.526 1.00 1.00 H new ATOM 156 N GLU A 11 0.203 4.047 5.044 1.00 1.00 N ATOM 157 CA GLU A 11 -0.280 5.361 5.434 1.00 1.00 C ATOM 158 C GLU A 11 -0.249 6.314 4.238 1.00 1.00 C ATOM 159 O GLU A 11 0.562 6.148 3.328 1.00 1.00 O ATOM 160 CB GLU A 11 0.534 5.919 6.602 1.00 1.00 C ATOM 161 CG GLU A 11 -0.357 6.175 7.819 1.00 1.00 C ATOM 162 CD GLU A 11 -1.085 7.515 7.694 1.00 1.00 C ATOM 163 OE1 GLU A 11 -2.006 7.583 6.852 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.704 8.440 8.443 1.00 1.00 O ATOM 0 H GLU A 11 1.100 4.049 4.559 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.313 5.263 5.768 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.325 5.217 6.867 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.020 6.847 6.301 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -1.085 5.370 7.917 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.249 6.169 8.725 1.00 1.00 H new ATOM 171 N VAL A 12 -1.142 7.292 4.278 1.00 1.00 N ATOM 172 CA VAL A 12 -1.267 8.237 3.181 1.00 1.00 C ATOM 173 C VAL A 12 -0.159 9.286 3.288 1.00 1.00 C ATOM 174 O VAL A 12 -0.428 10.452 3.574 1.00 1.00 O ATOM 175 CB VAL A 12 -2.670 8.847 3.174 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.890 9.701 1.923 1.00 1.00 C ATOM 177 CG2 VAL A 12 -3.741 7.761 3.293 1.00 1.00 C ATOM 0 H VAL A 12 -1.786 7.451 5.053 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.143 7.730 2.224 1.00 1.00 H new ATOM 0 HB VAL A 12 -2.757 9.498 4.044 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.895 10.123 1.943 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.158 10.508 1.900 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -2.774 9.081 1.034 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -4.729 8.222 3.286 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -3.656 7.072 2.453 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -3.603 7.214 4.226 1.00 1.00 H new ATOM 187 N HIS A 13 1.064 8.835 3.052 1.00 1.00 N ATOM 188 CA HIS A 13 2.209 9.730 3.071 1.00 1.00 C ATOM 189 C HIS A 13 3.059 9.503 1.819 1.00 1.00 C ATOM 190 O HIS A 13 3.501 10.459 1.183 1.00 1.00 O ATOM 191 CB HIS A 13 3.006 9.565 4.367 1.00 1.00 C ATOM 192 CG HIS A 13 2.290 10.070 5.597 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.780 11.101 6.378 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.117 9.676 6.170 1.00 1.00 C ATOM 195 CE1 HIS A 13 1.932 11.310 7.375 1.00 1.00 C ATOM 196 NE2 HIS A 13 0.903 10.425 7.245 1.00 1.00 N ATOM 0 H HIS A 13 1.287 7.861 2.847 1.00 1.00 H new ATOM 0 HA HIS A 13 1.867 10.765 3.053 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.242 8.510 4.504 1.00 1.00 H new ATOM 0 HB3 HIS A 13 3.954 10.094 4.268 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.472 8.888 5.810 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.038 12.051 8.154 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.101 10.351 7.871 1.00 1.00 H new ATOM 204 N HIS A 14 3.262 8.232 1.503 1.00 1.00 N ATOM 205 CA HIS A 14 4.029 7.868 0.323 1.00 1.00 C ATOM 206 C HIS A 14 3.094 7.754 -0.882 1.00 1.00 C ATOM 207 O HIS A 14 1.970 7.270 -0.757 1.00 1.00 O ATOM 208 CB HIS A 14 4.834 6.591 0.572 1.00 1.00 C ATOM 209 CG HIS A 14 5.679 6.160 -0.603 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.634 6.978 -1.180 1.00 1.00 N ATOM 211 CD2 HIS A 14 5.703 4.988 -1.301 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.200 6.319 -2.180 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.622 5.086 -2.253 1.00 1.00 N ATOM 0 H HIS A 14 2.909 7.442 2.043 1.00 1.00 H new ATOM 0 HA HIS A 14 4.756 8.649 0.102 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.481 6.744 1.435 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.147 5.784 0.828 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.080 4.127 -1.111 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.982 6.693 -2.824 1.00 1.00 H new ATOM 0 HE2 HIS A 14 6.857 4.359 -2.928 1.00 1.00 H new ATOM 221 N GLN A 15 3.592 8.208 -2.023 1.00 1.00 N ATOM 222 CA GLN A 15 2.808 8.182 -3.245 1.00 1.00 C ATOM 223 C GLN A 15 2.547 6.738 -3.677 1.00 1.00 C ATOM 224 O GLN A 15 3.423 5.883 -3.559 1.00 1.00 O ATOM 225 CB GLN A 15 3.501 8.971 -4.358 1.00 1.00 C ATOM 226 CG GLN A 15 3.610 10.453 -3.995 1.00 1.00 C ATOM 227 CD GLN A 15 4.419 11.217 -5.044 1.00 1.00 C ATOM 228 OE1 GLN A 15 5.394 10.728 -5.591 1.00 1.00 O ATOM 229 NE2 GLN A 15 3.961 12.441 -5.294 1.00 1.00 N ATOM 0 H GLN A 15 4.530 8.596 -2.126 1.00 1.00 H new ATOM 0 HA GLN A 15 1.849 8.661 -3.049 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.496 8.562 -4.533 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.943 8.861 -5.288 1.00 1.00 H new ATOM 0 HG2 GLN A 15 2.613 10.885 -3.914 1.00 1.00 H new ATOM 0 HG3 GLN A 15 4.083 10.558 -3.019 1.00 1.00 H new ATOM 0 HE21 GLN A 15 3.139 12.789 -4.800 1.00 1.00 H new ATOM 0 HE22 GLN A 15 4.432 13.032 -5.980 1.00 1.00 H new ATOM 238 N LYS A 16 1.338 6.511 -4.170 1.00 1.00 N ATOM 239 CA LYS A 16 0.949 5.184 -4.616 1.00 1.00 C ATOM 240 C LYS A 16 -0.109 5.309 -5.714 1.00 1.00 C ATOM 241 O LYS A 16 -0.829 6.305 -5.776 1.00 1.00 O ATOM 242 CB LYS A 16 0.504 4.328 -3.428 1.00 1.00 C ATOM 243 CG LYS A 16 0.491 2.843 -3.796 1.00 1.00 C ATOM 244 CD LYS A 16 0.439 1.968 -2.543 1.00 1.00 C ATOM 245 CE LYS A 16 -0.861 2.195 -1.769 1.00 1.00 C ATOM 246 NZ LYS A 16 -0.836 1.459 -0.485 1.00 1.00 N ATOM 0 H LYS A 16 0.615 7.224 -4.270 1.00 1.00 H new ATOM 0 HA LYS A 16 1.802 4.664 -5.052 1.00 1.00 H new ATOM 0 HB2 LYS A 16 1.176 4.492 -2.586 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -0.491 4.635 -3.106 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -0.370 2.629 -4.429 1.00 1.00 H new ATOM 0 HG3 LYS A 16 1.381 2.601 -4.376 1.00 1.00 H new ATOM 0 HD2 LYS A 16 0.520 0.918 -2.825 1.00 1.00 H new ATOM 0 HD3 LYS A 16 1.292 2.193 -1.902 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -0.998 3.260 -1.582 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -1.710 1.865 -2.368 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -1.789 1.455 -0.069 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -0.526 0.480 -0.652 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -0.175 1.924 0.169 1.00 1.00 H new HETATM 260 N NH2 A 17 -0.170 4.285 -6.553 1.00 1.00 N TER 263 NH2 A 17