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 -178:sc= 0.928 USER MOD Set 1.2: A 14 HIS : no HD1:sc=-0.00576 X(o=0.92,f=0.91) USER MOD Single : A 6 HIS : no HD1:sc= -0.0383 X(o=-0.038,f=-0.038) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.924 K(o=-0.92,f=-5.7!) USER MOD Single : A 15 GLN : amide:sc= -1.76! C(o=-1.8!,f=-3.7!) USER MOD Single : A 16 LYS NZ :NH3+ 173:sc= 0.889 (180deg=0.831) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.775 -1.721 9.349 1.00 1.00 C HETATM 2 O ACE A 0 10.256 -1.604 8.224 1.00 1.00 O HETATM 3 CH3 ACE A 0 10.590 -2.275 10.467 1.00 1.00 C HETATM 0 H1 ACE A 0 10.668 -1.534 11.263 1.00 1.00 H new HETATM 0 H2 ACE A 0 10.112 -3.175 10.854 1.00 1.00 H new HETATM 0 H3 ACE A 0 11.587 -2.522 10.103 1.00 1.00 H new ATOM 7 N ASP A 1 8.536 -1.382 9.674 1.00 1.00 N ATOM 8 CA ASP A 1 7.624 -0.838 8.682 1.00 1.00 C ATOM 9 C ASP A 1 8.036 0.578 8.276 1.00 1.00 C ATOM 10 O ASP A 1 7.652 1.059 7.211 1.00 1.00 O ATOM 11 CB ASP A 1 6.252 -0.784 9.356 1.00 1.00 C ATOM 12 CG ASP A 1 6.141 0.203 10.520 1.00 1.00 C ATOM 13 OD1 ASP A 1 6.919 0.033 11.483 1.00 1.00 O ATOM 14 OD2 ASP A 1 5.282 1.105 10.420 1.00 1.00 O ATOM 0 H ASP A 1 8.142 -1.474 10.610 1.00 1.00 H new ATOM 0 HA ASP A 1 7.624 -1.453 7.782 1.00 1.00 H new ATOM 0 HB2 ASP A 1 5.506 -0.523 8.606 1.00 1.00 H new ATOM 0 HB3 ASP A 1 6.003 -1.781 9.720 1.00 1.00 H new ATOM 19 N ALA A 2 8.811 1.207 9.147 1.00 1.00 N ATOM 20 CA ALA A 2 9.306 2.547 8.878 1.00 1.00 C ATOM 21 C ALA A 2 10.352 2.485 7.763 1.00 1.00 C ATOM 22 O ALA A 2 10.567 3.466 7.053 1.00 1.00 O ATOM 23 CB ALA A 2 9.864 3.154 10.167 1.00 1.00 C ATOM 0 H ALA A 2 9.109 0.814 10.040 1.00 1.00 H new ATOM 0 HA ALA A 2 8.497 3.193 8.537 1.00 1.00 H new ATOM 0 HB1 ALA A 2 10.235 4.159 9.965 1.00 1.00 H new ATOM 0 HB2 ALA A 2 9.075 3.203 10.918 1.00 1.00 H new ATOM 0 HB3 ALA A 2 10.680 2.534 10.538 1.00 1.00 H new ATOM 29 N GLU A 3 10.974 1.321 7.643 1.00 1.00 N ATOM 30 CA GLU A 3 11.986 1.116 6.621 1.00 1.00 C ATOM 31 C GLU A 3 11.327 0.794 5.278 1.00 1.00 C ATOM 32 O GLU A 3 11.849 1.155 4.224 1.00 1.00 O ATOM 33 CB GLU A 3 12.963 0.012 7.031 1.00 1.00 C ATOM 34 CG GLU A 3 13.618 0.331 8.377 1.00 1.00 C ATOM 35 CD GLU A 3 14.649 -0.736 8.751 1.00 1.00 C ATOM 36 OE1 GLU A 3 15.707 -0.761 8.086 1.00 1.00 O ATOM 37 OE2 GLU A 3 14.355 -1.502 9.694 1.00 1.00 O ATOM 0 H GLU A 3 10.797 0.511 8.236 1.00 1.00 H new ATOM 0 HA GLU A 3 12.556 2.039 6.512 1.00 1.00 H new ATOM 0 HB2 GLU A 3 12.436 -0.940 7.096 1.00 1.00 H new ATOM 0 HB3 GLU A 3 13.731 -0.101 6.266 1.00 1.00 H new ATOM 0 HG2 GLU A 3 14.101 1.307 8.328 1.00 1.00 H new ATOM 0 HG3 GLU A 3 12.854 0.391 9.152 1.00 1.00 H new ATOM 44 N PHE A 4 10.191 0.119 5.360 1.00 1.00 N ATOM 45 CA PHE A 4 9.437 -0.226 4.166 1.00 1.00 C ATOM 46 C PHE A 4 7.971 -0.501 4.504 1.00 1.00 C ATOM 47 O PHE A 4 7.669 -1.387 5.301 1.00 1.00 O ATOM 48 CB PHE A 4 10.064 -1.499 3.593 1.00 1.00 C ATOM 49 CG PHE A 4 9.761 -1.730 2.112 1.00 1.00 C ATOM 50 CD1 PHE A 4 8.591 -2.314 1.740 1.00 1.00 C ATOM 51 CD2 PHE A 4 10.662 -1.350 1.166 1.00 1.00 C ATOM 52 CE1 PHE A 4 8.309 -2.528 0.364 1.00 1.00 C ATOM 53 CE2 PHE A 4 10.381 -1.564 -0.209 1.00 1.00 C ATOM 54 CZ PHE A 4 9.211 -2.148 -0.581 1.00 1.00 C ATOM 0 H PHE A 4 9.773 -0.199 6.235 1.00 1.00 H new ATOM 0 HA PHE A 4 9.469 0.599 3.454 1.00 1.00 H new ATOM 0 HB2 PHE A 4 11.144 -1.452 3.729 1.00 1.00 H new ATOM 0 HB3 PHE A 4 9.707 -2.356 4.164 1.00 1.00 H new ATOM 0 HD1 PHE A 4 7.876 -2.615 2.491 1.00 1.00 H new ATOM 0 HD2 PHE A 4 11.591 -0.885 1.461 1.00 1.00 H new ATOM 0 HE1 PHE A 4 7.380 -2.992 0.068 1.00 1.00 H new ATOM 0 HE2 PHE A 4 11.097 -1.263 -0.960 1.00 1.00 H new ATOM 0 HZ PHE A 4 8.997 -2.310 -1.627 1.00 1.00 H new ATOM 64 N ARG A 5 7.097 0.275 3.879 1.00 1.00 N ATOM 65 CA ARG A 5 5.672 0.157 4.137 1.00 1.00 C ATOM 66 C ARG A 5 5.060 -0.929 3.249 1.00 1.00 C ATOM 67 O ARG A 5 5.627 -1.284 2.217 1.00 1.00 O ATOM 68 CB ARG A 5 4.953 1.483 3.878 1.00 1.00 C ATOM 69 CG ARG A 5 5.375 2.543 4.898 1.00 1.00 C ATOM 70 CD ARG A 5 4.154 3.187 5.556 1.00 1.00 C ATOM 71 NE ARG A 5 3.488 2.213 6.450 1.00 1.00 N ATOM 72 CZ ARG A 5 3.768 2.076 7.753 1.00 1.00 C ATOM 73 NH1 ARG A 5 4.495 3.008 8.384 1.00 1.00 N ATOM 74 NH2 ARG A 5 3.322 1.006 8.425 1.00 1.00 N ATOM 0 H ARG A 5 7.349 0.988 3.194 1.00 1.00 H new ATOM 0 HA ARG A 5 5.546 -0.112 5.186 1.00 1.00 H new ATOM 0 HB2 ARG A 5 5.178 1.832 2.870 1.00 1.00 H new ATOM 0 HB3 ARG A 5 3.875 1.332 3.929 1.00 1.00 H new ATOM 0 HG2 ARG A 5 6.006 2.088 5.661 1.00 1.00 H new ATOM 0 HG3 ARG A 5 5.973 3.309 4.405 1.00 1.00 H new ATOM 0 HD2 ARG A 5 4.458 4.066 6.124 1.00 1.00 H new ATOM 0 HD3 ARG A 5 3.456 3.528 4.791 1.00 1.00 H new ATOM 0 HE ARG A 5 2.771 1.608 6.049 1.00 1.00 H new ATOM 0 HH11 ARG A 5 4.835 3.822 7.872 1.00 1.00 H new ATOM 0 HH12 ARG A 5 4.708 2.903 9.376 1.00 1.00 H new ATOM 0 HH21 ARG A 5 2.769 0.296 7.945 1.00 1.00 H new ATOM 0 HH22 ARG A 5 3.535 0.902 9.417 1.00 1.00 H new ATOM 88 N HIS A 6 3.911 -1.426 3.684 1.00 1.00 N ATOM 89 CA HIS A 6 3.210 -2.454 2.934 1.00 1.00 C ATOM 90 C HIS A 6 1.727 -2.093 2.832 1.00 1.00 C ATOM 91 O HIS A 6 1.230 -1.271 3.601 1.00 1.00 O ATOM 92 CB HIS A 6 3.442 -3.833 3.555 1.00 1.00 C ATOM 93 CG HIS A 6 4.899 -4.205 3.697 1.00 1.00 C ATOM 94 ND1 HIS A 6 5.581 -4.943 2.746 1.00 1.00 N ATOM 95 CD2 HIS A 6 5.796 -3.932 4.688 1.00 1.00 C ATOM 96 CE1 HIS A 6 6.830 -5.102 3.156 1.00 1.00 C ATOM 97 NE2 HIS A 6 6.962 -4.476 4.360 1.00 1.00 N ATOM 0 H HIS A 6 3.449 -1.136 4.546 1.00 1.00 H new ATOM 0 HA HIS A 6 3.607 -2.504 1.920 1.00 1.00 H new ATOM 0 HB2 HIS A 6 2.973 -3.861 4.538 1.00 1.00 H new ATOM 0 HB3 HIS A 6 2.944 -4.585 2.943 1.00 1.00 H new ATOM 0 HD2 HIS A 6 5.592 -3.369 5.587 1.00 1.00 H new ATOM 0 HE1 HIS A 6 7.608 -5.634 2.629 1.00 1.00 H new ATOM 0 HE2 HIS A 6 7.816 -4.433 4.917 1.00 1.00 H new ATOM 105 N ASP A 7 1.061 -2.724 1.876 1.00 1.00 N ATOM 106 CA ASP A 7 -0.352 -2.469 1.654 1.00 1.00 C ATOM 107 C ASP A 7 -1.157 -3.026 2.830 1.00 1.00 C ATOM 108 O ASP A 7 -2.302 -2.631 3.045 1.00 1.00 O ATOM 109 CB ASP A 7 -0.842 -3.157 0.378 1.00 1.00 C ATOM 110 CG ASP A 7 -0.297 -2.568 -0.924 1.00 1.00 C ATOM 111 OD1 ASP A 7 0.926 -2.708 -1.142 1.00 1.00 O ATOM 112 OD2 ASP A 7 -1.115 -1.991 -1.673 1.00 1.00 O ATOM 0 H ASP A 7 1.474 -3.412 1.246 1.00 1.00 H new ATOM 0 HA ASP A 7 -0.489 -1.392 1.559 1.00 1.00 H new ATOM 0 HB2 ASP A 7 -0.570 -4.211 0.424 1.00 1.00 H new ATOM 0 HB3 ASP A 7 -1.931 -3.110 0.353 1.00 1.00 H new ATOM 117 N SER A 8 -0.526 -3.934 3.560 1.00 1.00 N ATOM 118 CA SER A 8 -1.162 -4.532 4.722 1.00 1.00 C ATOM 119 C SER A 8 -1.117 -3.559 5.902 1.00 1.00 C ATOM 120 O SER A 8 -1.679 -3.835 6.961 1.00 1.00 O ATOM 121 CB SER A 8 -0.488 -5.853 5.099 1.00 1.00 C ATOM 122 OG SER A 8 0.876 -5.672 5.467 1.00 1.00 O ATOM 0 H SER A 8 0.418 -4.270 3.370 1.00 1.00 H new ATOM 0 HA SER A 8 -2.202 -4.743 4.472 1.00 1.00 H new ATOM 0 HB2 SER A 8 -1.029 -6.312 5.927 1.00 1.00 H new ATOM 0 HB3 SER A 8 -0.548 -6.543 4.257 1.00 1.00 H new ATOM 0 HG SER A 8 1.269 -6.538 5.702 1.00 1.00 H new ATOM 128 N GLY A 9 -0.444 -2.440 5.680 1.00 1.00 N ATOM 129 CA GLY A 9 -0.312 -1.428 6.715 1.00 1.00 C ATOM 130 C GLY A 9 0.277 -0.136 6.146 1.00 1.00 C ATOM 131 O GLY A 9 1.376 0.269 6.522 1.00 1.00 O ATOM 0 H GLY A 9 0.016 -2.211 4.799 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.288 -1.224 7.156 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.327 -1.802 7.515 1.00 1.00 H new ATOM 135 N TYR A 10 -0.480 0.477 5.247 1.00 1.00 N ATOM 136 CA TYR A 10 -0.020 1.681 4.577 1.00 1.00 C ATOM 137 C TYR A 10 -0.602 2.933 5.238 1.00 1.00 C ATOM 138 O TYR A 10 -1.489 2.837 6.084 1.00 1.00 O ATOM 139 CB TYR A 10 -0.540 1.589 3.141 1.00 1.00 C ATOM 140 CG TYR A 10 0.325 2.328 2.118 1.00 1.00 C ATOM 141 CD1 TYR A 10 1.434 1.709 1.576 1.00 1.00 C ATOM 142 CD2 TYR A 10 -0.003 3.613 1.736 1.00 1.00 C ATOM 143 CE1 TYR A 10 2.248 2.404 0.613 1.00 1.00 C ATOM 144 CE2 TYR A 10 0.811 4.308 0.773 1.00 1.00 C ATOM 145 CZ TYR A 10 1.896 3.669 0.259 1.00 1.00 C ATOM 146 OH TYR A 10 2.665 4.326 -0.651 1.00 1.00 O ATOM 0 H TYR A 10 -1.409 0.162 4.967 1.00 1.00 H new ATOM 0 HA TYR A 10 1.066 1.755 4.625 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -0.605 0.539 2.856 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.552 1.993 3.105 1.00 1.00 H new ATOM 0 HD1 TYR A 10 1.691 0.703 1.875 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.870 4.097 2.160 1.00 1.00 H new ATOM 0 HE1 TYR A 10 3.118 1.932 0.182 1.00 1.00 H new ATOM 0 HE2 TYR A 10 0.566 5.314 0.466 1.00 1.00 H new ATOM 0 HH TYR A 10 2.313 5.231 -0.785 1.00 1.00 H new ATOM 156 N GLU A 11 -0.078 4.078 4.826 1.00 1.00 N ATOM 157 CA GLU A 11 -0.537 5.347 5.364 1.00 1.00 C ATOM 158 C GLU A 11 -0.403 6.450 4.312 1.00 1.00 C ATOM 159 O GLU A 11 0.347 6.304 3.347 1.00 1.00 O ATOM 160 CB GLU A 11 0.227 5.711 6.639 1.00 1.00 C ATOM 161 CG GLU A 11 1.734 5.528 6.446 1.00 1.00 C ATOM 162 CD GLU A 11 2.494 5.846 7.736 1.00 1.00 C ATOM 163 OE1 GLU A 11 1.840 6.361 8.668 1.00 1.00 O ATOM 164 OE2 GLU A 11 3.712 5.567 7.759 1.00 1.00 O ATOM 0 H GLU A 11 0.660 4.153 4.126 1.00 1.00 H new ATOM 0 HA GLU A 11 -1.590 5.248 5.626 1.00 1.00 H new ATOM 0 HB2 GLU A 11 0.015 6.745 6.912 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -0.116 5.086 7.464 1.00 1.00 H new ATOM 0 HG2 GLU A 11 1.943 4.503 6.139 1.00 1.00 H new ATOM 0 HG3 GLU A 11 2.083 6.178 5.644 1.00 1.00 H new ATOM 171 N VAL A 12 -1.141 7.527 4.533 1.00 1.00 N ATOM 172 CA VAL A 12 -1.208 8.602 3.557 1.00 1.00 C ATOM 173 C VAL A 12 0.033 9.487 3.695 1.00 1.00 C ATOM 174 O VAL A 12 -0.031 10.562 4.290 1.00 1.00 O ATOM 175 CB VAL A 12 -2.517 9.377 3.720 1.00 1.00 C ATOM 176 CG1 VAL A 12 -2.605 10.019 5.107 1.00 1.00 C ATOM 177 CG2 VAL A 12 -2.673 10.427 2.619 1.00 1.00 C ATOM 0 H VAL A 12 -1.698 7.679 5.374 1.00 1.00 H new ATOM 0 HA VAL A 12 -1.210 8.199 2.544 1.00 1.00 H new ATOM 0 HB VAL A 12 -3.340 8.668 3.626 1.00 1.00 H new ATOM 0 HG11 VAL A 12 -3.545 10.564 5.197 1.00 1.00 H new ATOM 0 HG12 VAL A 12 -2.561 9.243 5.871 1.00 1.00 H new ATOM 0 HG13 VAL A 12 -1.772 10.708 5.242 1.00 1.00 H new ATOM 0 HG21 VAL A 12 -3.612 10.964 2.758 1.00 1.00 H new ATOM 0 HG22 VAL A 12 -1.842 11.131 2.667 1.00 1.00 H new ATOM 0 HG23 VAL A 12 -2.677 9.936 1.646 1.00 1.00 H new ATOM 187 N HIS A 13 1.131 9.003 3.134 1.00 1.00 N ATOM 188 CA HIS A 13 2.373 9.757 3.148 1.00 1.00 C ATOM 189 C HIS A 13 3.123 9.535 1.833 1.00 1.00 C ATOM 190 O HIS A 13 3.518 10.492 1.170 1.00 1.00 O ATOM 191 CB HIS A 13 3.212 9.401 4.377 1.00 1.00 C ATOM 192 CG HIS A 13 2.522 9.676 5.692 1.00 1.00 C ATOM 193 ND1 HIS A 13 2.105 8.669 6.545 1.00 1.00 N ATOM 194 CD2 HIS A 13 2.183 10.853 6.291 1.00 1.00 C ATOM 195 CE1 HIS A 13 1.540 9.227 7.606 1.00 1.00 C ATOM 196 NE2 HIS A 13 1.589 10.580 7.447 1.00 1.00 N ATOM 0 H HIS A 13 1.187 8.098 2.667 1.00 1.00 H new ATOM 0 HA HIS A 13 2.155 10.822 3.226 1.00 1.00 H new ATOM 0 HB2 HIS A 13 3.476 8.344 4.331 1.00 1.00 H new ATOM 0 HB3 HIS A 13 4.145 9.964 4.343 1.00 1.00 H new ATOM 0 HD2 HIS A 13 2.366 11.840 5.893 1.00 1.00 H new ATOM 0 HE1 HIS A 13 1.115 8.702 8.449 1.00 1.00 H new ATOM 0 HE2 HIS A 13 1.229 11.269 8.107 1.00 1.00 H new ATOM 204 N HIS A 14 3.297 8.265 1.496 1.00 1.00 N ATOM 205 CA HIS A 14 4.013 7.904 0.284 1.00 1.00 C ATOM 206 C HIS A 14 3.012 7.561 -0.820 1.00 1.00 C ATOM 207 O HIS A 14 1.957 6.988 -0.551 1.00 1.00 O ATOM 208 CB HIS A 14 5.007 6.773 0.556 1.00 1.00 C ATOM 209 CG HIS A 14 5.846 6.392 -0.640 1.00 1.00 C ATOM 210 ND1 HIS A 14 6.698 7.280 -1.272 1.00 1.00 N ATOM 211 CD2 HIS A 14 5.955 5.210 -1.311 1.00 1.00 C ATOM 212 CE1 HIS A 14 7.288 6.651 -2.277 1.00 1.00 C ATOM 213 NE2 HIS A 14 6.826 5.368 -2.301 1.00 1.00 N ATOM 0 H HIS A 14 2.955 7.474 2.041 1.00 1.00 H new ATOM 0 HA HIS A 14 4.604 8.753 -0.060 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.668 7.072 1.370 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.458 5.895 0.897 1.00 1.00 H new ATOM 0 HD2 HIS A 14 5.423 4.300 -1.077 1.00 1.00 H new ATOM 0 HE1 HIS A 14 8.009 7.079 -2.958 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.104 4.649 -2.969 1.00 1.00 H new ATOM 221 N GLN A 15 3.377 7.925 -2.041 1.00 1.00 N ATOM 222 CA GLN A 15 2.526 7.659 -3.188 1.00 1.00 C ATOM 223 C GLN A 15 2.954 6.362 -3.877 1.00 1.00 C ATOM 224 O GLN A 15 4.122 5.980 -3.818 1.00 1.00 O ATOM 225 CB GLN A 15 2.544 8.833 -4.168 1.00 1.00 C ATOM 226 CG GLN A 15 3.903 8.948 -4.861 1.00 1.00 C ATOM 227 CD GLN A 15 3.961 8.060 -6.106 1.00 1.00 C ATOM 228 OE1 GLN A 15 2.960 7.772 -6.742 1.00 1.00 O ATOM 229 NE2 GLN A 15 5.185 7.642 -6.415 1.00 1.00 N ATOM 0 H GLN A 15 4.251 8.402 -2.261 1.00 1.00 H new ATOM 0 HA GLN A 15 1.502 7.539 -2.836 1.00 1.00 H new ATOM 0 HB2 GLN A 15 1.761 8.700 -4.915 1.00 1.00 H new ATOM 0 HB3 GLN A 15 2.323 9.759 -3.636 1.00 1.00 H new ATOM 0 HG2 GLN A 15 4.086 9.985 -5.141 1.00 1.00 H new ATOM 0 HG3 GLN A 15 4.694 8.661 -4.168 1.00 1.00 H new ATOM 0 HE21 GLN A 15 5.980 7.921 -5.839 1.00 1.00 H new ATOM 0 HE22 GLN A 15 5.329 7.043 -7.228 1.00 1.00 H new ATOM 238 N LYS A 16 1.986 5.721 -4.516 1.00 1.00 N ATOM 239 CA LYS A 16 2.250 4.478 -5.221 1.00 1.00 C ATOM 240 C LYS A 16 1.325 4.380 -6.436 1.00 1.00 C ATOM 241 O LYS A 16 0.704 3.344 -6.665 1.00 1.00 O ATOM 242 CB LYS A 16 2.141 3.287 -4.267 1.00 1.00 C ATOM 243 CG LYS A 16 0.755 3.226 -3.622 1.00 1.00 C ATOM 244 CD LYS A 16 0.224 1.792 -3.599 1.00 1.00 C ATOM 245 CE LYS A 16 1.095 0.898 -2.714 1.00 1.00 C ATOM 246 NZ LYS A 16 0.731 -0.525 -2.896 1.00 1.00 N ATOM 0 H LYS A 16 1.018 6.039 -4.560 1.00 1.00 H new ATOM 0 HA LYS A 16 3.273 4.463 -5.597 1.00 1.00 H new ATOM 0 HB2 LYS A 16 2.334 2.362 -4.811 1.00 1.00 H new ATOM 0 HB3 LYS A 16 2.903 3.366 -3.492 1.00 1.00 H new ATOM 0 HG2 LYS A 16 0.806 3.615 -2.605 1.00 1.00 H new ATOM 0 HG3 LYS A 16 0.065 3.864 -4.174 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -0.802 1.786 -3.230 1.00 1.00 H new ATOM 0 HD3 LYS A 16 0.200 1.393 -4.613 1.00 1.00 H new ATOM 0 HE2 LYS A 16 2.146 1.045 -2.962 1.00 1.00 H new ATOM 0 HE3 LYS A 16 0.971 1.180 -1.668 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 1.407 -1.125 -2.381 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -0.228 -0.688 -2.527 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 0.758 -0.763 -3.908 1.00 1.00 H new HETATM 260 N NH2 A 17 1.263 5.473 -7.182 1.00 1.00 N TER 263 NH2 A 17