USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 117 hydrogens (0 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 Single : A 1 ASP N :NH3+ -165:sc= 2.27 (180deg=1.58) USER MOD Single : A 6 HIS : no HD1:sc= -0.0279 X(o=-0.028,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0372 X(o=-0.037,f=0) USER MOD Single : A 14 HIS : no HE2:sc= -0.154 X(o=-0.15,f=-0.59) USER MOD Single : A 15 GLN : amide:sc= 0.802 K(o=0.8,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -134:sc= 1.99 (180deg=-1.34!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.044 2.793 -12.386 1.00 1.00 N ATOM 2 CA ASP A 1 -1.482 3.590 -11.309 1.00 1.00 C ATOM 3 C ASP A 1 -2.119 3.226 -9.967 1.00 1.00 C ATOM 4 O ASP A 1 -1.454 3.255 -8.932 1.00 1.00 O ATOM 5 CB ASP A 1 -1.819 5.045 -11.642 1.00 1.00 C ATOM 6 CG ASP A 1 -3.313 5.373 -11.670 1.00 1.00 C ATOM 7 OD1 ASP A 1 -4.055 4.588 -12.300 1.00 1.00 O ATOM 8 OD2 ASP A 1 -3.680 6.401 -11.061 1.00 1.00 O ATOM 0 H1 ASP A 1 -1.436 2.867 -13.227 1.00 1.00 H new ATOM 0 H2 ASP A 1 -2.102 1.798 -12.088 1.00 1.00 H new ATOM 0 H3 ASP A 1 -2.996 3.142 -12.616 1.00 1.00 H new ATOM 0 HA ASP A 1 -0.409 3.418 -11.224 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -1.334 5.691 -10.910 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -1.391 5.288 -12.615 1.00 1.00 H new ATOM 15 N ALA A 2 -3.400 2.892 -10.027 1.00 1.00 N ATOM 16 CA ALA A 2 -4.151 2.585 -8.821 1.00 1.00 C ATOM 17 C ALA A 2 -3.519 1.378 -8.125 1.00 1.00 C ATOM 18 O ALA A 2 -3.567 1.267 -6.901 1.00 1.00 O ATOM 19 CB ALA A 2 -5.619 2.349 -9.180 1.00 1.00 C ATOM 0 H ALA A 2 -3.937 2.827 -10.892 1.00 1.00 H new ATOM 0 HA ALA A 2 -4.117 3.422 -8.124 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -6.182 2.119 -8.276 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -6.029 3.246 -9.644 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -5.694 1.514 -9.876 1.00 1.00 H new ATOM 25 N GLU A 3 -2.942 0.503 -8.936 1.00 1.00 N ATOM 26 CA GLU A 3 -2.396 -0.743 -8.426 1.00 1.00 C ATOM 27 C GLU A 3 -1.262 -0.461 -7.439 1.00 1.00 C ATOM 28 O GLU A 3 -1.163 -1.111 -6.399 1.00 1.00 O ATOM 29 CB GLU A 3 -1.917 -1.640 -9.569 1.00 1.00 C ATOM 30 CG GLU A 3 -3.012 -1.814 -10.624 1.00 1.00 C ATOM 31 CD GLU A 3 -2.736 -0.940 -11.849 1.00 1.00 C ATOM 32 OE1 GLU A 3 -2.670 0.294 -11.662 1.00 1.00 O ATOM 33 OE2 GLU A 3 -2.597 -1.526 -12.945 1.00 1.00 O ATOM 0 H GLU A 3 -2.841 0.633 -9.943 1.00 1.00 H new ATOM 0 HA GLU A 3 -3.188 -1.274 -7.898 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -1.029 -1.206 -10.029 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -1.628 -2.614 -9.175 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -3.070 -2.860 -10.925 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -3.980 -1.552 -10.196 1.00 1.00 H new ATOM 40 N PHE A 4 -0.434 0.509 -7.799 1.00 1.00 N ATOM 41 CA PHE A 4 0.683 0.892 -6.953 1.00 1.00 C ATOM 42 C PHE A 4 0.192 1.458 -5.619 1.00 1.00 C ATOM 43 O PHE A 4 0.705 1.098 -4.561 1.00 1.00 O ATOM 44 CB PHE A 4 1.458 1.980 -7.700 1.00 1.00 C ATOM 45 CG PHE A 4 2.488 2.713 -6.838 1.00 1.00 C ATOM 46 CD1 PHE A 4 3.728 2.184 -6.663 1.00 1.00 C ATOM 47 CD2 PHE A 4 2.163 3.895 -6.248 1.00 1.00 C ATOM 48 CE1 PHE A 4 4.684 2.865 -5.863 1.00 1.00 C ATOM 49 CE2 PHE A 4 3.119 4.576 -5.449 1.00 1.00 C ATOM 50 CZ PHE A 4 4.359 4.047 -5.273 1.00 1.00 C ATOM 0 H PHE A 4 -0.515 1.041 -8.665 1.00 1.00 H new ATOM 0 HA PHE A 4 1.304 0.022 -6.742 1.00 1.00 H new ATOM 0 HB2 PHE A 4 1.967 1.529 -8.552 1.00 1.00 H new ATOM 0 HB3 PHE A 4 0.750 2.707 -8.099 1.00 1.00 H new ATOM 0 HD1 PHE A 4 3.986 1.246 -7.132 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.178 4.315 -6.387 1.00 1.00 H new ATOM 0 HE1 PHE A 4 5.669 2.444 -5.723 1.00 1.00 H new ATOM 0 HE2 PHE A 4 2.861 5.514 -4.981 1.00 1.00 H new ATOM 0 HZ PHE A 4 5.086 4.565 -4.665 1.00 1.00 H new ATOM 60 N ARG A 5 -0.797 2.335 -5.713 1.00 1.00 N ATOM 61 CA ARG A 5 -1.335 2.985 -4.530 1.00 1.00 C ATOM 62 C ARG A 5 -2.028 1.960 -3.630 1.00 1.00 C ATOM 63 O ARG A 5 -1.968 2.062 -2.406 1.00 1.00 O ATOM 64 CB ARG A 5 -2.336 4.079 -4.910 1.00 1.00 C ATOM 65 CG ARG A 5 -1.635 5.243 -5.614 1.00 1.00 C ATOM 66 CD ARG A 5 -2.554 6.463 -5.702 1.00 1.00 C ATOM 67 NE ARG A 5 -3.716 6.159 -6.566 1.00 1.00 N ATOM 68 CZ ARG A 5 -3.728 6.325 -7.896 1.00 1.00 C ATOM 69 NH1 ARG A 5 -2.638 6.786 -8.523 1.00 1.00 N ATOM 70 NH2 ARG A 5 -4.831 6.029 -8.598 1.00 1.00 N ATOM 0 H ARG A 5 -1.240 2.610 -6.590 1.00 1.00 H new ATOM 0 HA ARG A 5 -0.502 3.440 -3.994 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -3.104 3.664 -5.563 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -2.841 4.442 -4.015 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -0.726 5.506 -5.073 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -1.332 4.938 -6.616 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -2.895 6.745 -4.706 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -2.005 7.314 -6.103 1.00 1.00 H new ATOM 0 HE ARG A 5 -4.561 5.801 -6.122 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -1.799 7.011 -7.988 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -2.647 6.912 -9.535 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -5.661 5.678 -8.120 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -4.841 6.155 -9.610 1.00 1.00 H new ATOM 84 N HIS A 6 -2.671 0.995 -4.272 1.00 1.00 N ATOM 85 CA HIS A 6 -3.382 -0.043 -3.545 1.00 1.00 C ATOM 86 C HIS A 6 -2.381 -0.919 -2.791 1.00 1.00 C ATOM 87 O HIS A 6 -2.552 -1.181 -1.602 1.00 1.00 O ATOM 88 CB HIS A 6 -4.282 -0.846 -4.486 1.00 1.00 C ATOM 89 CG HIS A 6 -5.119 -1.893 -3.791 1.00 1.00 C ATOM 90 ND1 HIS A 6 -5.628 -3.001 -4.445 1.00 1.00 N ATOM 91 CD2 HIS A 6 -5.529 -1.989 -2.494 1.00 1.00 C ATOM 92 CE1 HIS A 6 -6.313 -3.725 -3.571 1.00 1.00 C ATOM 93 NE2 HIS A 6 -6.251 -3.095 -2.362 1.00 1.00 N ATOM 0 H HIS A 6 -2.714 0.910 -5.288 1.00 1.00 H new ATOM 0 HA HIS A 6 -4.042 0.412 -2.806 1.00 1.00 H new ATOM 0 HB2 HIS A 6 -4.943 -0.159 -5.014 1.00 1.00 H new ATOM 0 HB3 HIS A 6 -3.661 -1.333 -5.238 1.00 1.00 H new ATOM 0 HD2 HIS A 6 -5.304 -1.284 -1.707 1.00 1.00 H new ATOM 0 HE1 HIS A 6 -6.829 -4.651 -3.779 1.00 1.00 H new ATOM 0 HE2 HIS A 6 -6.687 -3.420 -1.499 1.00 1.00 H new ATOM 101 N ASP A 7 -1.357 -1.349 -3.515 1.00 1.00 N ATOM 102 CA ASP A 7 -0.355 -2.233 -2.943 1.00 1.00 C ATOM 103 C ASP A 7 0.371 -1.507 -1.809 1.00 1.00 C ATOM 104 O ASP A 7 0.613 -2.086 -0.751 1.00 1.00 O ATOM 105 CB ASP A 7 0.685 -2.636 -3.989 1.00 1.00 C ATOM 106 CG ASP A 7 1.694 -3.689 -3.526 1.00 1.00 C ATOM 107 OD1 ASP A 7 1.231 -4.755 -3.066 1.00 1.00 O ATOM 108 OD2 ASP A 7 2.906 -3.404 -3.643 1.00 1.00 O ATOM 0 H ASP A 7 -1.200 -1.102 -4.492 1.00 1.00 H new ATOM 0 HA ASP A 7 -0.862 -3.126 -2.577 1.00 1.00 H new ATOM 0 HB2 ASP A 7 0.165 -3.015 -4.869 1.00 1.00 H new ATOM 0 HB3 ASP A 7 1.230 -1.745 -4.300 1.00 1.00 H new ATOM 113 N SER A 8 0.699 -0.250 -2.068 1.00 1.00 N ATOM 114 CA SER A 8 1.355 0.574 -1.067 1.00 1.00 C ATOM 115 C SER A 8 0.492 0.651 0.194 1.00 1.00 C ATOM 116 O SER A 8 0.974 0.396 1.297 1.00 1.00 O ATOM 117 CB SER A 8 1.634 1.979 -1.606 1.00 1.00 C ATOM 118 OG SER A 8 2.353 2.777 -0.670 1.00 1.00 O ATOM 0 H SER A 8 0.523 0.218 -2.957 1.00 1.00 H new ATOM 0 HA SER A 8 2.311 0.114 -0.818 1.00 1.00 H new ATOM 0 HB2 SER A 8 2.204 1.905 -2.532 1.00 1.00 H new ATOM 0 HB3 SER A 8 0.691 2.468 -1.850 1.00 1.00 H new ATOM 0 HG SER A 8 2.513 3.665 -1.052 1.00 1.00 H new ATOM 124 N GLY A 9 -0.768 1.005 -0.010 1.00 1.00 N ATOM 125 CA GLY A 9 -1.684 1.186 1.103 1.00 1.00 C ATOM 126 C GLY A 9 -1.808 -0.098 1.926 1.00 1.00 C ATOM 127 O GLY A 9 -1.796 -0.056 3.155 1.00 1.00 O ATOM 0 H GLY A 9 -1.176 1.171 -0.930 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.332 1.998 1.740 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -2.665 1.478 0.728 1.00 1.00 H new ATOM 131 N TYR A 10 -1.925 -1.210 1.214 1.00 1.00 N ATOM 132 CA TYR A 10 -2.056 -2.503 1.863 1.00 1.00 C ATOM 133 C TYR A 10 -0.844 -2.798 2.750 1.00 1.00 C ATOM 134 O TYR A 10 -0.996 -3.218 3.895 1.00 1.00 O ATOM 135 CB TYR A 10 -2.112 -3.537 0.736 1.00 1.00 C ATOM 136 CG TYR A 10 -2.489 -4.945 1.201 1.00 1.00 C ATOM 137 CD1 TYR A 10 -3.816 -5.312 1.283 1.00 1.00 C ATOM 138 CD2 TYR A 10 -1.501 -5.847 1.540 1.00 1.00 C ATOM 139 CE1 TYR A 10 -4.171 -6.638 1.721 1.00 1.00 C ATOM 140 CE2 TYR A 10 -1.855 -7.173 1.977 1.00 1.00 C ATOM 141 CZ TYR A 10 -3.173 -7.502 2.046 1.00 1.00 C ATOM 142 OH TYR A 10 -3.508 -8.754 2.459 1.00 1.00 O ATOM 0 H TYR A 10 -1.932 -1.242 0.195 1.00 1.00 H new ATOM 0 HA TYR A 10 -2.943 -2.526 2.496 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -2.834 -3.207 -0.011 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -1.140 -3.576 0.244 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -4.589 -4.605 1.019 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.462 -5.559 1.478 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -5.206 -6.939 1.790 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -1.092 -7.889 2.244 1.00 1.00 H new ATOM 0 HH TYR A 10 -2.694 -9.262 2.656 1.00 1.00 H new ATOM 152 N GLU A 11 0.332 -2.565 2.185 1.00 1.00 N ATOM 153 CA GLU A 11 1.568 -2.949 2.846 1.00 1.00 C ATOM 154 C GLU A 11 1.861 -2.005 4.013 1.00 1.00 C ATOM 155 O GLU A 11 2.471 -2.406 5.003 1.00 1.00 O ATOM 156 CB GLU A 11 2.733 -2.975 1.855 1.00 1.00 C ATOM 157 CG GLU A 11 2.776 -4.302 1.094 1.00 1.00 C ATOM 158 CD GLU A 11 3.034 -5.472 2.044 1.00 1.00 C ATOM 159 OE1 GLU A 11 4.191 -5.585 2.505 1.00 1.00 O ATOM 160 OE2 GLU A 11 2.069 -6.228 2.289 1.00 1.00 O ATOM 0 H GLU A 11 0.455 -2.116 1.278 1.00 1.00 H new ATOM 0 HA GLU A 11 1.448 -3.957 3.242 1.00 1.00 H new ATOM 0 HB2 GLU A 11 2.633 -2.150 1.149 1.00 1.00 H new ATOM 0 HB3 GLU A 11 3.672 -2.827 2.388 1.00 1.00 H new ATOM 0 HG2 GLU A 11 1.832 -4.456 0.571 1.00 1.00 H new ATOM 0 HG3 GLU A 11 3.559 -4.265 0.336 1.00 1.00 H new ATOM 167 N VAL A 12 1.414 -0.767 3.859 1.00 1.00 N ATOM 168 CA VAL A 12 1.570 0.222 4.911 1.00 1.00 C ATOM 169 C VAL A 12 0.680 -0.155 6.097 1.00 1.00 C ATOM 170 O VAL A 12 1.093 -0.041 7.249 1.00 1.00 O ATOM 171 CB VAL A 12 1.276 1.620 4.363 1.00 1.00 C ATOM 172 CG1 VAL A 12 0.953 2.596 5.496 1.00 1.00 C ATOM 173 CG2 VAL A 12 2.440 2.132 3.513 1.00 1.00 C ATOM 0 H VAL A 12 0.943 -0.427 3.020 1.00 1.00 H new ATOM 0 HA VAL A 12 2.599 0.238 5.270 1.00 1.00 H new ATOM 0 HB VAL A 12 0.398 1.550 3.721 1.00 1.00 H new ATOM 0 HG11 VAL A 12 0.748 3.582 5.079 1.00 1.00 H new ATOM 0 HG12 VAL A 12 0.078 2.243 6.042 1.00 1.00 H new ATOM 0 HG13 VAL A 12 1.803 2.659 6.176 1.00 1.00 H new ATOM 0 HG21 VAL A 12 2.205 3.127 3.136 1.00 1.00 H new ATOM 0 HG22 VAL A 12 3.343 2.179 4.122 1.00 1.00 H new ATOM 0 HG23 VAL A 12 2.603 1.455 2.674 1.00 1.00 H new ATOM 183 N HIS A 13 -0.527 -0.597 5.772 1.00 1.00 N ATOM 184 CA HIS A 13 -1.464 -1.032 6.794 1.00 1.00 C ATOM 185 C HIS A 13 -0.928 -2.289 7.481 1.00 1.00 C ATOM 186 O HIS A 13 -0.891 -2.362 8.709 1.00 1.00 O ATOM 187 CB HIS A 13 -2.860 -1.231 6.201 1.00 1.00 C ATOM 188 CG HIS A 13 -3.916 -1.588 7.220 1.00 1.00 C ATOM 189 ND1 HIS A 13 -5.115 -2.188 6.879 1.00 1.00 N ATOM 190 CD2 HIS A 13 -3.938 -1.424 8.574 1.00 1.00 C ATOM 191 CE1 HIS A 13 -5.820 -2.372 7.985 1.00 1.00 C ATOM 192 NE2 HIS A 13 -5.090 -1.897 9.035 1.00 1.00 N ATOM 0 H HIS A 13 -0.877 -0.663 4.816 1.00 1.00 H new ATOM 0 HA HIS A 13 -1.562 -0.258 7.555 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -3.159 -0.317 5.688 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -2.815 -2.018 5.449 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.152 -0.984 9.170 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -6.801 -2.820 8.045 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -5.381 -1.904 10.013 1.00 1.00 H new ATOM 200 N HIS A 14 -0.525 -3.248 6.660 1.00 1.00 N ATOM 201 CA HIS A 14 -0.038 -4.517 7.173 1.00 1.00 C ATOM 202 C HIS A 14 1.490 -4.484 7.257 1.00 1.00 C ATOM 203 O HIS A 14 2.158 -5.425 6.832 1.00 1.00 O ATOM 204 CB HIS A 14 -0.561 -5.681 6.329 1.00 1.00 C ATOM 205 CG HIS A 14 -2.059 -5.681 6.143 1.00 1.00 C ATOM 206 ND1 HIS A 14 -2.697 -6.457 5.192 1.00 1.00 N ATOM 207 CD2 HIS A 14 -3.038 -4.992 6.798 1.00 1.00 C ATOM 208 CE1 HIS A 14 -4.001 -6.237 5.278 1.00 1.00 C ATOM 209 NE2 HIS A 14 -4.210 -5.328 6.273 1.00 1.00 N ATOM 0 H HIS A 14 -0.526 -3.171 5.643 1.00 1.00 H new ATOM 0 HA HIS A 14 -0.419 -4.676 8.182 1.00 1.00 H new ATOM 0 HB2 HIS A 14 -0.084 -5.649 5.350 1.00 1.00 H new ATOM 0 HB3 HIS A 14 -0.264 -6.619 6.798 1.00 1.00 H new ATOM 0 HD1 HIS A 14 -2.241 -7.091 4.536 1.00 1.00 H new ATOM 0 HD2 HIS A 14 -2.885 -4.292 7.606 1.00 1.00 H new ATOM 0 HE1 HIS A 14 -4.764 -6.697 4.667 1.00 1.00 H new ATOM 217 N GLN A 15 1.997 -3.391 7.808 1.00 1.00 N ATOM 218 CA GLN A 15 3.434 -3.213 7.931 1.00 1.00 C ATOM 219 C GLN A 15 4.029 -4.305 8.824 1.00 1.00 C ATOM 220 O GLN A 15 3.452 -4.653 9.852 1.00 1.00 O ATOM 221 CB GLN A 15 3.769 -1.821 8.470 1.00 1.00 C ATOM 222 CG GLN A 15 3.056 -1.561 9.799 1.00 1.00 C ATOM 223 CD GLN A 15 3.287 -0.124 10.272 1.00 1.00 C ATOM 224 OE1 GLN A 15 4.061 0.142 11.176 1.00 1.00 O ATOM 225 NE2 GLN A 15 2.573 0.784 9.613 1.00 1.00 N ATOM 0 H GLN A 15 1.439 -2.620 8.174 1.00 1.00 H new ATOM 0 HA GLN A 15 3.878 -3.299 6.939 1.00 1.00 H new ATOM 0 HB2 GLN A 15 4.846 -1.730 8.607 1.00 1.00 H new ATOM 0 HB3 GLN A 15 3.476 -1.065 7.742 1.00 1.00 H new ATOM 0 HG2 GLN A 15 1.987 -1.743 9.684 1.00 1.00 H new ATOM 0 HG3 GLN A 15 3.419 -2.259 10.553 1.00 1.00 H new ATOM 0 HE21 GLN A 15 1.943 0.493 8.866 1.00 1.00 H new ATOM 0 HE22 GLN A 15 2.656 1.771 9.855 1.00 1.00 H new ATOM 234 N LYS A 16 5.175 -4.813 8.397 1.00 1.00 N ATOM 235 CA LYS A 16 5.727 -6.019 8.992 1.00 1.00 C ATOM 236 C LYS A 16 7.212 -6.124 8.639 1.00 1.00 C ATOM 237 O LYS A 16 7.589 -5.545 7.597 1.00 1.00 O ATOM 238 CB LYS A 16 4.908 -7.243 8.577 1.00 1.00 C ATOM 239 CG LYS A 16 4.914 -7.418 7.057 1.00 1.00 C ATOM 240 CD LYS A 16 3.782 -8.343 6.607 1.00 1.00 C ATOM 241 CE LYS A 16 3.585 -8.272 5.092 1.00 1.00 C ATOM 242 NZ LYS A 16 3.147 -6.917 4.689 1.00 1.00 N ATOM 243 OXT LYS A 16 7.935 -6.780 9.418 1.00 1.00 O ATOM 0 H LYS A 16 5.737 -4.412 7.646 1.00 1.00 H new ATOM 0 HA LYS A 16 5.661 -5.973 10.079 1.00 1.00 H new ATOM 0 HB2 LYS A 16 5.316 -8.136 9.051 1.00 1.00 H new ATOM 0 HB3 LYS A 16 3.882 -7.135 8.930 1.00 1.00 H new ATOM 0 HG2 LYS A 16 4.808 -6.446 6.575 1.00 1.00 H new ATOM 0 HG3 LYS A 16 5.872 -7.828 6.738 1.00 1.00 H new ATOM 0 HD2 LYS A 16 4.007 -9.368 6.900 1.00 1.00 H new ATOM 0 HD3 LYS A 16 2.857 -8.063 7.111 1.00 1.00 H new ATOM 0 HE2 LYS A 16 4.517 -8.525 4.586 1.00 1.00 H new ATOM 0 HE3 LYS A 16 2.843 -9.008 4.781 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 2.353 -6.993 4.022 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 2.843 -6.386 5.530 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 3.937 -6.419 4.231 1.00 1.00 H new TER 257 LYS A 16