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 14:sc= 1.18 USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=1.2,f=1) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.006) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -1.27 X(o=-1.3,f=-1.2) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 16 LYS NZ :NH3+ 146:sc= 1.21 (180deg=1.01) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 1.556 -7.983 -6.760 1.00 1.00 C HETATM 2 O ACE A 0 1.772 -8.782 -5.850 1.00 1.00 O HETATM 3 CH3 ACE A 0 1.836 -8.355 -8.175 1.00 1.00 C HETATM 0 H1 ACE A 0 0.915 -8.299 -8.755 1.00 1.00 H new HETATM 0 H2 ACE A 0 2.571 -7.667 -8.593 1.00 1.00 H new HETATM 0 H3 ACE A 0 2.228 -9.372 -8.213 1.00 1.00 H new ATOM 7 N ASP A 1 1.072 -6.762 -6.587 1.00 1.00 N ATOM 8 CA ASP A 1 0.761 -6.261 -5.259 1.00 1.00 C ATOM 9 C ASP A 1 -0.614 -6.747 -4.796 1.00 1.00 C ATOM 10 O ASP A 1 -0.952 -6.636 -3.619 1.00 1.00 O ATOM 11 CB ASP A 1 0.736 -4.736 -5.379 1.00 1.00 C ATOM 12 CG ASP A 1 -0.329 -4.180 -6.326 1.00 1.00 C ATOM 13 OD1 ASP A 1 -0.097 -4.264 -7.552 1.00 1.00 O ATOM 14 OD2 ASP A 1 -1.350 -3.684 -5.804 1.00 1.00 O ATOM 0 H ASP A 1 0.887 -6.105 -7.345 1.00 1.00 H new ATOM 0 HA ASP A 1 1.497 -6.612 -4.535 1.00 1.00 H new ATOM 0 HB2 ASP A 1 0.577 -4.311 -4.388 1.00 1.00 H new ATOM 0 HB3 ASP A 1 1.715 -4.397 -5.718 1.00 1.00 H new ATOM 19 N ALA A 2 -1.370 -7.276 -5.748 1.00 1.00 N ATOM 20 CA ALA A 2 -2.686 -7.812 -5.446 1.00 1.00 C ATOM 21 C ALA A 2 -2.532 -9.135 -4.693 1.00 1.00 C ATOM 22 O ALA A 2 -3.286 -9.415 -3.762 1.00 1.00 O ATOM 23 CB ALA A 2 -3.483 -7.969 -6.742 1.00 1.00 C ATOM 0 H ALA A 2 -1.096 -7.345 -6.728 1.00 1.00 H new ATOM 0 HA ALA A 2 -3.240 -7.129 -4.803 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -4.470 -8.371 -6.515 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.589 -6.997 -7.224 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.958 -8.651 -7.411 1.00 1.00 H new ATOM 29 N GLU A 3 -1.550 -9.914 -5.123 1.00 1.00 N ATOM 30 CA GLU A 3 -1.277 -11.193 -4.491 1.00 1.00 C ATOM 31 C GLU A 3 -0.478 -10.988 -3.202 1.00 1.00 C ATOM 32 O GLU A 3 -0.125 -11.954 -2.526 1.00 1.00 O ATOM 33 CB GLU A 3 -0.541 -12.132 -5.449 1.00 1.00 C ATOM 34 CG GLU A 3 -1.204 -12.138 -6.828 1.00 1.00 C ATOM 35 CD GLU A 3 -0.484 -11.186 -7.786 1.00 1.00 C ATOM 36 OE1 GLU A 3 -0.867 -9.996 -7.798 1.00 1.00 O ATOM 37 OE2 GLU A 3 0.433 -11.670 -8.484 1.00 1.00 O ATOM 0 H GLU A 3 -0.933 -9.683 -5.902 1.00 1.00 H new ATOM 0 HA GLU A 3 -2.228 -11.661 -4.236 1.00 1.00 H new ATOM 0 HB2 GLU A 3 0.499 -11.819 -5.543 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -0.535 -13.142 -5.040 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -1.193 -13.148 -7.237 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -2.249 -11.844 -6.734 1.00 1.00 H new ATOM 44 N PHE A 4 -0.216 -9.725 -2.900 1.00 1.00 N ATOM 45 CA PHE A 4 0.547 -9.382 -1.712 1.00 1.00 C ATOM 46 C PHE A 4 0.025 -8.091 -1.078 1.00 1.00 C ATOM 47 O PHE A 4 0.796 -7.172 -0.809 1.00 1.00 O ATOM 48 CB PHE A 4 1.995 -9.168 -2.158 1.00 1.00 C ATOM 49 CG PHE A 4 3.008 -9.180 -1.011 1.00 1.00 C ATOM 50 CD1 PHE A 4 3.131 -10.284 -0.225 1.00 1.00 C ATOM 51 CD2 PHE A 4 3.784 -8.088 -0.777 1.00 1.00 C ATOM 52 CE1 PHE A 4 4.071 -10.295 0.840 1.00 1.00 C ATOM 53 CE2 PHE A 4 4.723 -8.100 0.288 1.00 1.00 C ATOM 54 CZ PHE A 4 4.847 -9.203 1.074 1.00 1.00 C ATOM 0 H PHE A 4 -0.519 -8.926 -3.458 1.00 1.00 H new ATOM 0 HA PHE A 4 0.462 -10.178 -0.972 1.00 1.00 H new ATOM 0 HB2 PHE A 4 2.263 -9.945 -2.874 1.00 1.00 H new ATOM 0 HB3 PHE A 4 2.066 -8.215 -2.682 1.00 1.00 H new ATOM 0 HD1 PHE A 4 2.514 -11.151 -0.411 1.00 1.00 H new ATOM 0 HD2 PHE A 4 3.686 -7.212 -1.401 1.00 1.00 H new ATOM 0 HE1 PHE A 4 4.169 -11.171 1.464 1.00 1.00 H new ATOM 0 HE2 PHE A 4 5.339 -7.233 0.474 1.00 1.00 H new ATOM 0 HZ PHE A 4 5.562 -9.212 1.884 1.00 1.00 H new ATOM 64 N ARG A 5 -1.281 -8.064 -0.858 1.00 1.00 N ATOM 65 CA ARG A 5 -1.917 -6.898 -0.271 1.00 1.00 C ATOM 66 C ARG A 5 -1.306 -6.593 1.099 1.00 1.00 C ATOM 67 O ARG A 5 -1.232 -7.470 1.958 1.00 1.00 O ATOM 68 CB ARG A 5 -3.424 -7.112 -0.113 1.00 1.00 C ATOM 69 CG ARG A 5 -4.212 -5.992 -0.795 1.00 1.00 C ATOM 70 CD ARG A 5 -4.206 -6.164 -2.315 1.00 1.00 C ATOM 71 NE ARG A 5 -3.359 -5.124 -2.939 1.00 1.00 N ATOM 72 CZ ARG A 5 -3.691 -3.828 -3.011 1.00 1.00 C ATOM 73 NH1 ARG A 5 -4.821 -3.393 -2.437 1.00 1.00 N ATOM 74 NH2 ARG A 5 -2.893 -2.966 -3.656 1.00 1.00 N ATOM 0 H ARG A 5 -1.916 -8.832 -1.076 1.00 1.00 H new ATOM 0 HA ARG A 5 -1.750 -6.056 -0.943 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -3.705 -8.073 -0.543 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -3.680 -7.149 0.946 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -5.239 -5.991 -0.430 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -3.779 -5.026 -0.533 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -3.832 -7.154 -2.576 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -5.223 -6.096 -2.701 1.00 1.00 H new ATOM 0 HE ARG A 5 -2.466 -5.412 -3.340 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -5.428 -4.049 -1.945 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -5.074 -2.406 -2.492 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -2.032 -3.296 -4.092 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -3.146 -1.979 -3.711 1.00 1.00 H new ATOM 88 N HIS A 6 -0.884 -5.347 1.259 1.00 1.00 N ATOM 89 CA HIS A 6 -0.293 -4.913 2.513 1.00 1.00 C ATOM 90 C HIS A 6 -0.700 -3.465 2.797 1.00 1.00 C ATOM 91 O HIS A 6 -0.106 -2.807 3.650 1.00 1.00 O ATOM 92 CB HIS A 6 1.224 -5.111 2.497 1.00 1.00 C ATOM 93 CG HIS A 6 1.673 -6.455 3.017 1.00 1.00 C ATOM 94 ND1 HIS A 6 1.937 -6.691 4.355 1.00 1.00 N ATOM 95 CD2 HIS A 6 1.902 -7.632 2.366 1.00 1.00 C ATOM 96 CE1 HIS A 6 2.308 -7.956 4.491 1.00 1.00 C ATOM 97 NE2 HIS A 6 2.286 -8.537 3.257 1.00 1.00 N ATOM 0 H HIS A 6 -0.940 -4.625 0.541 1.00 1.00 H new ATOM 0 HA HIS A 6 -0.671 -5.528 3.330 1.00 1.00 H new ATOM 0 HB2 HIS A 6 1.585 -4.989 1.476 1.00 1.00 H new ATOM 0 HB3 HIS A 6 1.689 -4.328 3.096 1.00 1.00 H new ATOM 0 HD2 HIS A 6 1.790 -7.799 1.305 1.00 1.00 H new ATOM 0 HE1 HIS A 6 2.580 -8.442 5.416 1.00 1.00 H new ATOM 0 HE2 HIS A 6 2.525 -9.507 3.053 1.00 1.00 H new ATOM 105 N ASP A 7 -1.708 -3.013 2.067 1.00 1.00 N ATOM 106 CA ASP A 7 -2.179 -1.646 2.207 1.00 1.00 C ATOM 107 C ASP A 7 -2.823 -1.471 3.584 1.00 1.00 C ATOM 108 O ASP A 7 -3.026 -0.348 4.040 1.00 1.00 O ATOM 109 CB ASP A 7 -3.232 -1.315 1.148 1.00 1.00 C ATOM 110 CG ASP A 7 -2.832 -1.653 -0.290 1.00 1.00 C ATOM 111 OD1 ASP A 7 -2.564 -2.848 -0.538 1.00 1.00 O ATOM 112 OD2 ASP A 7 -2.802 -0.708 -1.108 1.00 1.00 O ATOM 0 H ASP A 7 -2.212 -3.569 1.376 1.00 1.00 H new ATOM 0 HA ASP A 7 -1.324 -0.981 2.086 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -4.150 -1.852 1.390 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -3.461 -0.251 1.205 1.00 1.00 H new ATOM 117 N SER A 8 -3.126 -2.601 4.207 1.00 1.00 N ATOM 118 CA SER A 8 -3.705 -2.588 5.540 1.00 1.00 C ATOM 119 C SER A 8 -2.746 -1.908 6.520 1.00 1.00 C ATOM 120 O SER A 8 -3.162 -1.446 7.581 1.00 1.00 O ATOM 121 CB SER A 8 -4.030 -4.006 6.013 1.00 1.00 C ATOM 122 OG SER A 8 -4.701 -4.763 5.009 1.00 1.00 O ATOM 0 H SER A 8 -2.981 -3.531 3.814 1.00 1.00 H new ATOM 0 HA SER A 8 -4.637 -2.024 5.503 1.00 1.00 H new ATOM 0 HB2 SER A 8 -3.108 -4.514 6.295 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.653 -3.956 6.906 1.00 1.00 H new ATOM 0 HG SER A 8 -4.889 -5.663 5.349 1.00 1.00 H new ATOM 128 N GLY A 9 -1.481 -1.869 6.129 1.00 1.00 N ATOM 129 CA GLY A 9 -0.465 -1.229 6.947 1.00 1.00 C ATOM 130 C GLY A 9 0.339 -0.216 6.130 1.00 1.00 C ATOM 131 O GLY A 9 1.569 -0.243 6.136 1.00 1.00 O ATOM 0 H GLY A 9 -1.136 -2.270 5.257 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.936 -0.728 7.792 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.205 -1.984 7.358 1.00 1.00 H new ATOM 135 N TYR A 10 -0.388 0.654 5.445 1.00 1.00 N ATOM 136 CA TYR A 10 0.241 1.654 4.598 1.00 1.00 C ATOM 137 C TYR A 10 -0.385 3.032 4.818 1.00 1.00 C ATOM 138 O TYR A 10 -1.604 3.182 4.754 1.00 1.00 O ATOM 139 CB TYR A 10 -0.022 1.212 3.157 1.00 1.00 C ATOM 140 CG TYR A 10 0.696 2.060 2.105 1.00 1.00 C ATOM 141 CD1 TYR A 10 0.199 3.301 1.764 1.00 1.00 C ATOM 142 CD2 TYR A 10 1.840 1.583 1.498 1.00 1.00 C ATOM 143 CE1 TYR A 10 0.874 4.100 0.774 1.00 1.00 C ATOM 144 CE2 TYR A 10 2.515 2.382 0.508 1.00 1.00 C ATOM 145 CZ TYR A 10 1.999 3.600 0.194 1.00 1.00 C ATOM 146 OH TYR A 10 2.637 4.354 -0.741 1.00 1.00 O ATOM 0 H TYR A 10 -1.407 0.687 5.459 1.00 1.00 H new ATOM 0 HA TYR A 10 1.304 1.734 4.824 1.00 1.00 H new ATOM 0 HB2 TYR A 10 0.288 0.173 3.044 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.095 1.247 2.967 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -0.696 3.673 2.240 1.00 1.00 H new ATOM 0 HD2 TYR A 10 2.229 0.611 1.765 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.496 5.073 0.498 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.411 2.021 0.026 1.00 1.00 H new ATOM 0 HH TYR A 10 2.296 5.272 -0.709 1.00 1.00 H new ATOM 156 N GLU A 11 0.478 4.005 5.074 1.00 1.00 N ATOM 157 CA GLU A 11 0.025 5.367 5.300 1.00 1.00 C ATOM 158 C GLU A 11 0.053 6.160 3.992 1.00 1.00 C ATOM 159 O GLU A 11 0.882 5.898 3.121 1.00 1.00 O ATOM 160 CB GLU A 11 0.869 6.053 6.376 1.00 1.00 C ATOM 161 CG GLU A 11 0.069 6.233 7.668 1.00 1.00 C ATOM 162 CD GLU A 11 -0.877 7.430 7.565 1.00 1.00 C ATOM 163 OE1 GLU A 11 -1.558 7.528 6.522 1.00 1.00 O ATOM 164 OE2 GLU A 11 -0.899 8.222 8.533 1.00 1.00 O ATOM 0 H GLU A 11 1.488 3.877 5.130 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.004 5.333 5.658 1.00 1.00 H new ATOM 0 HB2 GLU A 11 1.761 5.460 6.576 1.00 1.00 H new ATOM 0 HB3 GLU A 11 1.206 7.024 6.014 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.504 5.329 7.874 1.00 1.00 H new ATOM 0 HG3 GLU A 11 0.752 6.376 8.506 1.00 1.00 H new ATOM 171 N VAL A 12 -0.862 7.113 3.895 1.00 1.00 N ATOM 172 CA VAL A 12 -1.022 7.875 2.668 1.00 1.00 C ATOM 173 C VAL A 12 0.081 8.932 2.583 1.00 1.00 C ATOM 174 O VAL A 12 -0.009 9.865 1.787 1.00 1.00 O ATOM 175 CB VAL A 12 -2.429 8.472 2.603 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.557 9.677 3.537 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.797 8.850 1.167 1.00 1.00 C ATOM 0 H VAL A 12 -1.500 7.375 4.646 1.00 1.00 H new ATOM 0 HA VAL A 12 -0.919 7.226 1.798 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.132 7.711 2.940 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.567 10.082 3.472 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.357 9.366 4.562 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -1.839 10.443 3.244 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.802 9.272 1.148 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -2.087 9.587 0.791 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -2.765 7.961 0.537 1.00 1.00 H new ATOM 187 N HIS A 13 1.096 8.751 3.415 1.00 1.00 N ATOM 188 CA HIS A 13 2.232 9.658 3.420 1.00 1.00 C ATOM 189 C HIS A 13 3.029 9.488 2.124 1.00 1.00 C ATOM 190 O HIS A 13 3.502 10.468 1.550 1.00 1.00 O ATOM 191 CB HIS A 13 3.086 9.453 4.672 1.00 1.00 C ATOM 192 CG HIS A 13 2.390 9.829 5.959 1.00 1.00 C ATOM 193 ND1 HIS A 13 3.031 10.491 6.992 1.00 1.00 N ATOM 194 CD2 HIS A 13 1.104 9.631 6.367 1.00 1.00 C ATOM 195 CE1 HIS A 13 2.160 10.677 7.973 1.00 1.00 C ATOM 196 NE2 HIS A 13 0.967 10.142 7.584 1.00 1.00 N ATOM 0 H HIS A 13 1.156 7.989 4.091 1.00 1.00 H new ATOM 0 HA HIS A 13 1.879 10.689 3.457 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.388 8.407 4.726 1.00 1.00 H new ATOM 0 HB3 HIS A 13 3.998 10.043 4.578 1.00 1.00 H new ATOM 0 HD2 HIS A 13 0.329 9.141 5.797 1.00 1.00 H new ATOM 0 HE1 HIS A 13 2.359 11.166 8.915 1.00 1.00 H new ATOM 0 HE2 HIS A 13 0.110 10.136 8.138 1.00 1.00 H new ATOM 204 N HIS A 14 3.152 8.238 1.702 1.00 1.00 N ATOM 205 CA HIS A 14 3.892 7.927 0.491 1.00 1.00 C ATOM 206 C HIS A 14 2.915 7.714 -0.667 1.00 1.00 C ATOM 207 O HIS A 14 1.910 7.020 -0.516 1.00 1.00 O ATOM 208 CB HIS A 14 4.819 6.731 0.713 1.00 1.00 C ATOM 209 CG HIS A 14 5.684 6.395 -0.478 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.578 7.294 -1.033 1.00 1.00 N ATOM 211 CD2 HIS A 14 5.783 5.250 -1.214 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.182 6.707 -2.056 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.688 5.440 -2.166 1.00 1.00 N ATOM 0 H HIS A 14 2.752 7.429 2.177 1.00 1.00 H new ATOM 0 HA HIS A 14 4.535 8.767 0.228 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.461 6.936 1.569 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.216 5.860 0.969 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.220 4.343 -1.050 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.933 7.153 -2.691 1.00 1.00 H new ATOM 0 HE2 HIS A 14 6.968 4.752 -2.865 1.00 1.00 H new ATOM 221 N GLN A 15 3.244 8.323 -1.796 1.00 1.00 N ATOM 222 CA GLN A 15 2.402 8.216 -2.976 1.00 1.00 C ATOM 223 C GLN A 15 2.313 6.759 -3.435 1.00 1.00 C ATOM 224 O GLN A 15 3.327 6.067 -3.515 1.00 1.00 O ATOM 225 CB GLN A 15 2.920 9.114 -4.102 1.00 1.00 C ATOM 226 CG GLN A 15 2.817 10.591 -3.715 1.00 1.00 C ATOM 227 CD GLN A 15 3.250 11.492 -4.874 1.00 1.00 C ATOM 228 OE1 GLN A 15 4.180 11.201 -5.608 1.00 1.00 O ATOM 229 NE2 GLN A 15 2.525 12.601 -4.997 1.00 1.00 N ATOM 0 H GLN A 15 4.081 8.892 -1.919 1.00 1.00 H new ATOM 0 HA GLN A 15 1.400 8.556 -2.715 1.00 1.00 H new ATOM 0 HB2 GLN A 15 3.957 8.864 -4.324 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.347 8.931 -5.011 1.00 1.00 H new ATOM 0 HG2 GLN A 15 1.791 10.826 -3.431 1.00 1.00 H new ATOM 0 HG3 GLN A 15 3.442 10.787 -2.844 1.00 1.00 H new ATOM 0 HE21 GLN A 15 1.759 12.784 -4.348 1.00 1.00 H new ATOM 0 HE22 GLN A 15 2.735 13.268 -5.740 1.00 1.00 H new ATOM 238 N LYS A 16 1.091 6.337 -3.724 1.00 1.00 N ATOM 239 CA LYS A 16 0.855 4.971 -4.160 1.00 1.00 C ATOM 240 C LYS A 16 1.116 4.868 -5.664 1.00 1.00 C ATOM 241 O LYS A 16 0.204 4.577 -6.437 1.00 1.00 O ATOM 242 CB LYS A 16 -0.544 4.511 -3.746 1.00 1.00 C ATOM 243 CG LYS A 16 -0.658 4.405 -2.223 1.00 1.00 C ATOM 244 CD LYS A 16 -2.090 4.071 -1.803 1.00 1.00 C ATOM 245 CE LYS A 16 -2.392 2.586 -2.014 1.00 1.00 C ATOM 246 NZ LYS A 16 -1.692 1.765 -1.001 1.00 1.00 N ATOM 0 H LYS A 16 0.254 6.917 -3.665 1.00 1.00 H new ATOM 0 HA LYS A 16 1.549 4.289 -3.668 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -1.288 5.213 -4.122 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -0.762 3.544 -4.199 1.00 1.00 H new ATOM 0 HG2 LYS A 16 0.021 3.635 -1.857 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -0.351 5.345 -1.765 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -2.235 4.330 -0.754 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -2.792 4.674 -2.380 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -3.467 2.415 -1.950 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -2.080 2.284 -3.014 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -2.277 0.940 -0.759 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -0.781 1.443 -1.385 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -1.526 2.335 -0.147 1.00 1.00 H new HETATM 260 N NH2 A 17 2.364 5.113 -6.034 1.00 1.00 N TER 263 NH2 A 17