USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 171 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -127:sc= -3.08 (180deg=-4.41!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.453 9.834 7.799 1.00 0.00 N ATOM 2 CA GLU A 1 -7.568 10.191 6.939 1.00 0.00 C ATOM 3 C GLU A 1 -7.107 10.282 5.483 1.00 0.00 C ATOM 4 O GLU A 1 -6.938 11.378 4.949 1.00 0.00 O ATOM 5 CB GLU A 1 -8.214 11.501 7.393 1.00 0.00 C ATOM 6 CG GLU A 1 -9.399 11.234 8.323 1.00 0.00 C ATOM 7 CD GLU A 1 -10.684 11.009 7.523 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.490 11.940 7.369 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.832 9.818 7.052 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.780 9.776 8.785 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.070 8.913 7.506 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.710 10.558 7.723 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.323 9.408 7.012 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.475 12.116 7.907 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.550 12.066 6.523 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.192 10.359 8.939 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.531 12.077 9.001 1.00 0.00 H new ATOM 17 N MET A 2 -6.918 9.117 4.881 1.00 0.00 N ATOM 18 CA MET A 2 -6.480 9.052 3.496 1.00 0.00 C ATOM 19 C MET A 2 -7.147 7.886 2.765 1.00 0.00 C ATOM 20 O MET A 2 -7.334 6.813 3.338 1.00 0.00 O ATOM 21 CB MET A 2 -4.960 8.882 3.449 1.00 0.00 C ATOM 22 CG MET A 2 -4.251 10.219 3.681 1.00 0.00 C ATOM 23 SD MET A 2 -2.530 9.938 4.063 1.00 0.00 S ATOM 24 CE MET A 2 -1.773 11.115 2.954 1.00 0.00 C ATOM 0 H MET A 2 -7.060 8.210 5.326 1.00 0.00 H new ATOM 0 HA MET A 2 -6.766 9.979 3.000 1.00 0.00 H new ATOM 0 HB2 MET A 2 -4.647 8.164 4.207 1.00 0.00 H new ATOM 0 HB3 MET A 2 -4.666 8.473 2.482 1.00 0.00 H new ATOM 0 HG2 MET A 2 -4.338 10.845 2.793 1.00 0.00 H new ATOM 0 HG3 MET A 2 -4.730 10.757 4.498 1.00 0.00 H new ATOM 0 HE1 MET A 2 -0.689 11.072 3.063 1.00 0.00 H new ATOM 0 HE2 MET A 2 -2.044 10.873 1.926 1.00 0.00 H new ATOM 0 HE3 MET A 2 -2.123 12.119 3.195 1.00 0.00 H new ATOM 34 N ARG A 3 -7.489 8.135 1.509 1.00 0.00 N ATOM 35 CA ARG A 3 -8.132 7.120 0.693 1.00 0.00 C ATOM 36 C ARG A 3 -7.225 5.895 0.558 1.00 0.00 C ATOM 37 O ARG A 3 -7.606 4.790 0.939 1.00 0.00 O ATOM 38 CB ARG A 3 -8.460 7.659 -0.701 1.00 0.00 C ATOM 39 CG ARG A 3 -9.780 7.082 -1.216 1.00 0.00 C ATOM 40 CD ARG A 3 -10.149 7.682 -2.574 1.00 0.00 C ATOM 41 NE ARG A 3 -9.603 6.843 -3.663 1.00 0.00 N ATOM 42 CZ ARG A 3 -10.225 5.769 -4.168 1.00 0.00 C ATOM 43 NH1 ARG A 3 -11.418 5.397 -3.685 1.00 0.00 N ATOM 44 NH2 ARG A 3 -9.654 5.067 -5.156 1.00 0.00 N ATOM 0 H ARG A 3 -7.333 9.026 1.037 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.061 6.837 1.188 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.523 8.747 -0.669 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.655 7.406 -1.391 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.698 5.999 -1.304 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.574 7.284 -0.497 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.233 7.753 -2.667 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.755 8.695 -2.652 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.696 7.098 -4.054 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.853 5.931 -2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.891 4.579 -4.069 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.746 5.350 -5.524 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.128 4.249 -5.540 1.00 0.00 H new ATOM 58 N LEU A 4 -6.040 6.133 0.012 1.00 0.00 N ATOM 59 CA LEU A 4 -5.076 5.064 -0.178 1.00 0.00 C ATOM 60 C LEU A 4 -3.903 5.263 0.784 1.00 0.00 C ATOM 61 O LEU A 4 -3.049 6.119 0.559 1.00 0.00 O ATOM 62 CB LEU A 4 -4.658 4.975 -1.647 1.00 0.00 C ATOM 63 CG LEU A 4 -5.220 3.790 -2.435 1.00 0.00 C ATOM 64 CD1 LEU A 4 -6.047 4.269 -3.630 1.00 0.00 C ATOM 65 CD2 LEU A 4 -4.104 2.832 -2.857 1.00 0.00 C ATOM 0 H LEU A 4 -5.727 7.051 -0.304 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.525 4.100 0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.962 5.895 -2.147 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.570 4.932 -1.692 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.891 3.233 -1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.435 3.407 -4.173 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.878 4.879 -3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.418 4.863 -4.293 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.531 1.999 -3.415 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.389 3.361 -3.486 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.596 2.452 -1.971 1.00 0.00 H new ATOM 77 N SER A 5 -3.900 4.457 1.836 1.00 0.00 N ATOM 78 CA SER A 5 -2.846 4.534 2.834 1.00 0.00 C ATOM 79 C SER A 5 -2.712 3.192 3.558 1.00 0.00 C ATOM 80 O SER A 5 -1.626 2.618 3.611 1.00 0.00 O ATOM 81 CB SER A 5 -3.120 5.655 3.839 1.00 0.00 C ATOM 82 OG SER A 5 -2.769 5.278 5.167 1.00 0.00 O ATOM 0 H SER A 5 -4.610 3.748 2.019 1.00 0.00 H new ATOM 0 HA SER A 5 -1.909 4.760 2.325 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.557 6.544 3.554 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.176 5.922 3.805 1.00 0.00 H new ATOM 0 HG SER A 5 -2.957 6.020 5.778 1.00 0.00 H new ATOM 88 N LYS A 6 -3.832 2.734 4.097 1.00 0.00 N ATOM 89 CA LYS A 6 -3.853 1.471 4.816 1.00 0.00 C ATOM 90 C LYS A 6 -3.695 0.320 3.821 1.00 0.00 C ATOM 91 O LYS A 6 -2.924 -0.610 4.058 1.00 0.00 O ATOM 92 CB LYS A 6 -5.111 1.368 5.681 1.00 0.00 C ATOM 93 CG LYS A 6 -4.819 0.622 6.985 1.00 0.00 C ATOM 94 CD LYS A 6 -4.322 -0.798 6.705 1.00 0.00 C ATOM 95 CE LYS A 6 -5.314 -1.564 5.828 1.00 0.00 C ATOM 96 NZ LYS A 6 -5.563 -2.913 6.382 1.00 0.00 N ATOM 0 H LYS A 6 -4.731 3.214 4.051 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.013 1.412 5.508 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.486 2.367 5.905 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.895 0.850 5.129 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.070 1.167 7.560 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.721 0.582 7.595 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.351 -0.756 6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.178 -1.329 7.646 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.252 -1.013 5.763 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.923 -1.648 4.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.239 -3.419 5.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.669 -3.443 6.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.957 -2.827 7.341 1.00 0.00 H new ATOM 110 N PHE A 7 -4.437 0.420 2.728 1.00 0.00 N ATOM 111 CA PHE A 7 -4.389 -0.602 1.696 1.00 0.00 C ATOM 112 C PHE A 7 -3.143 -0.440 0.822 1.00 0.00 C ATOM 113 O PHE A 7 -2.662 -1.409 0.235 1.00 0.00 O ATOM 114 CB PHE A 7 -5.634 -0.418 0.825 1.00 0.00 C ATOM 115 CG PHE A 7 -5.501 -0.999 -0.583 1.00 0.00 C ATOM 116 CD1 PHE A 7 -4.977 -0.242 -1.584 1.00 0.00 C ATOM 117 CD2 PHE A 7 -5.907 -2.273 -0.835 1.00 0.00 C ATOM 118 CE1 PHE A 7 -4.853 -0.782 -2.892 1.00 0.00 C ATOM 119 CE2 PHE A 7 -5.783 -2.812 -2.142 1.00 0.00 C ATOM 120 CZ PHE A 7 -5.258 -2.055 -3.144 1.00 0.00 C ATOM 0 H PHE A 7 -5.074 1.192 2.535 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.355 -1.591 2.153 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.484 -0.886 1.321 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.857 0.646 0.748 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.655 0.769 -1.384 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.324 -2.874 -0.040 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.437 -0.181 -3.687 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.105 -3.823 -2.342 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.163 -2.465 -4.138 1.00 0.00 H new ATOM 130 N PHE A 8 -2.656 0.790 0.763 1.00 0.00 N ATOM 131 CA PHE A 8 -1.475 1.090 -0.029 1.00 0.00 C ATOM 132 C PHE A 8 -0.213 0.538 0.637 1.00 0.00 C ATOM 133 O PHE A 8 0.594 -0.126 -0.012 1.00 0.00 O ATOM 134 CB PHE A 8 -1.368 2.614 -0.111 1.00 0.00 C ATOM 135 CG PHE A 8 -0.353 3.112 -1.142 1.00 0.00 C ATOM 136 CD1 PHE A 8 -0.626 3.009 -2.470 1.00 0.00 C ATOM 137 CD2 PHE A 8 0.823 3.658 -0.730 1.00 0.00 C ATOM 138 CE1 PHE A 8 0.317 3.470 -3.427 1.00 0.00 C ATOM 139 CE2 PHE A 8 1.765 4.119 -1.687 1.00 0.00 C ATOM 140 CZ PHE A 8 1.492 4.016 -3.015 1.00 0.00 C ATOM 0 H PHE A 8 -3.057 1.591 1.251 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.562 0.634 -1.015 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.348 3.024 -0.354 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.094 3.002 0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.560 2.577 -2.797 1.00 0.00 H new ATOM 0 HD2 PHE A 8 1.040 3.741 0.325 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.101 3.387 -4.482 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.699 4.552 -1.360 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.208 4.368 -3.743 1.00 0.00 H new ATOM 150 N ARG A 9 -0.083 0.832 1.922 1.00 0.00 N ATOM 151 CA ARG A 9 1.066 0.372 2.682 1.00 0.00 C ATOM 152 C ARG A 9 0.921 -1.113 3.019 1.00 0.00 C ATOM 153 O ARG A 9 1.907 -1.784 3.323 1.00 0.00 O ATOM 154 CB ARG A 9 1.224 1.168 3.978 1.00 0.00 C ATOM 155 CG ARG A 9 2.507 2.000 3.959 1.00 0.00 C ATOM 156 CD ARG A 9 2.507 2.981 2.784 1.00 0.00 C ATOM 157 NE ARG A 9 2.220 4.349 3.266 1.00 0.00 N ATOM 158 CZ ARG A 9 2.990 5.018 4.135 1.00 0.00 C ATOM 159 NH1 ARG A 9 4.099 4.446 4.624 1.00 0.00 N ATOM 160 NH2 ARG A 9 2.651 6.256 4.517 1.00 0.00 N ATOM 0 H ARG A 9 -0.755 1.383 2.456 1.00 0.00 H new ATOM 0 HA ARG A 9 1.952 0.523 2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.364 1.823 4.113 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.242 0.486 4.828 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.603 2.549 4.896 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.372 1.340 3.887 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.474 2.959 2.282 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.759 2.681 2.050 1.00 0.00 H new ATOM 0 HE ARG A 9 1.382 4.813 2.915 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.356 3.502 4.335 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.686 4.954 5.286 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.806 6.691 4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.238 6.764 5.179 1.00 0.00 H new ATOM 174 N ASP A 10 -0.316 -1.584 2.953 1.00 0.00 N ATOM 175 CA ASP A 10 -0.603 -2.978 3.246 1.00 0.00 C ATOM 176 C ASP A 10 0.062 -3.864 2.191 1.00 0.00 C ATOM 177 O ASP A 10 0.204 -5.070 2.389 1.00 0.00 O ATOM 178 CB ASP A 10 -2.108 -3.249 3.212 1.00 0.00 C ATOM 179 CG ASP A 10 -2.498 -4.728 3.152 1.00 0.00 C ATOM 180 OD1 ASP A 10 -2.539 -5.257 2.021 1.00 0.00 O ATOM 181 OD2 ASP A 10 -2.745 -5.295 4.239 1.00 0.00 O ATOM 0 H ASP A 10 -1.131 -1.025 2.701 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.220 -3.199 4.242 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.562 -2.805 4.098 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.534 -2.741 2.347 1.00 0.00 H new ATOM 186 N PHE A 11 0.450 -3.233 1.093 1.00 0.00 N ATOM 187 CA PHE A 11 1.095 -3.949 0.006 1.00 0.00 C ATOM 188 C PHE A 11 2.413 -3.277 -0.386 1.00 0.00 C ATOM 189 O PHE A 11 3.419 -3.953 -0.600 1.00 0.00 O ATOM 190 CB PHE A 11 0.139 -3.907 -1.188 1.00 0.00 C ATOM 191 CG PHE A 11 0.825 -4.103 -2.541 1.00 0.00 C ATOM 192 CD1 PHE A 11 1.275 -5.335 -2.904 1.00 0.00 C ATOM 193 CD2 PHE A 11 0.986 -3.046 -3.382 1.00 0.00 C ATOM 194 CE1 PHE A 11 1.911 -5.517 -4.160 1.00 0.00 C ATOM 195 CE2 PHE A 11 1.622 -3.229 -4.638 1.00 0.00 C ATOM 196 CZ PHE A 11 2.072 -4.460 -5.000 1.00 0.00 C ATOM 0 H PHE A 11 0.330 -2.233 0.933 1.00 0.00 H new ATOM 0 HA PHE A 11 1.316 -4.971 0.313 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.619 -4.680 -1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.381 -2.949 -1.191 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.148 -6.174 -2.236 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.630 -2.068 -3.094 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.267 -6.495 -4.448 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.748 -2.390 -5.306 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.557 -4.598 -5.955 1.00 0.00 H new ATOM 206 N ILE A 12 2.365 -1.956 -0.470 1.00 0.00 N ATOM 207 CA ILE A 12 3.543 -1.186 -0.833 1.00 0.00 C ATOM 208 C ILE A 12 4.728 -1.643 0.019 1.00 0.00 C ATOM 209 O ILE A 12 5.849 -1.750 -0.477 1.00 0.00 O ATOM 210 CB ILE A 12 3.255 0.313 -0.731 1.00 0.00 C ATOM 211 CG1 ILE A 12 2.377 0.783 -1.894 1.00 0.00 C ATOM 212 CG2 ILE A 12 4.553 1.116 -0.633 1.00 0.00 C ATOM 213 CD1 ILE A 12 3.168 0.801 -3.204 1.00 0.00 C ATOM 0 H ILE A 12 1.529 -1.399 -0.293 1.00 0.00 H new ATOM 0 HA ILE A 12 3.810 -1.366 -1.874 1.00 0.00 H new ATOM 0 HB ILE A 12 2.696 0.491 0.188 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.515 0.123 -1.994 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.992 1.781 -1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.319 2.178 -0.562 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.107 0.806 0.253 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.160 0.937 -1.521 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.522 1.138 -4.015 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.015 1.480 -3.108 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.531 -0.203 -3.424 1.00 0.00 H new ATOM 225 N LEU A 13 4.442 -1.901 1.286 1.00 0.00 N ATOM 226 CA LEU A 13 5.471 -2.345 2.211 1.00 0.00 C ATOM 227 C LEU A 13 6.258 -3.493 1.579 1.00 0.00 C ATOM 228 O LEU A 13 7.435 -3.685 1.882 1.00 0.00 O ATOM 229 CB LEU A 13 4.856 -2.694 3.568 1.00 0.00 C ATOM 230 CG LEU A 13 4.306 -4.115 3.709 1.00 0.00 C ATOM 231 CD1 LEU A 13 3.967 -4.430 5.168 1.00 0.00 C ATOM 232 CD2 LEU A 13 3.109 -4.334 2.783 1.00 0.00 C ATOM 0 H LEU A 13 3.512 -1.811 1.694 1.00 0.00 H new ATOM 0 HA LEU A 13 6.181 -1.541 2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.612 -2.540 4.338 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.048 -1.991 3.770 1.00 0.00 H new ATOM 0 HG LEU A 13 5.084 -4.814 3.401 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.578 -5.446 5.240 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.866 -4.342 5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.215 -3.727 5.527 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.738 -5.352 2.903 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.319 -3.627 3.036 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.416 -4.180 1.749 1.00 0.00 H new ATOM 244 N GLN A 14 5.578 -4.227 0.710 1.00 0.00 N ATOM 245 CA GLN A 14 6.200 -5.352 0.032 1.00 0.00 C ATOM 246 C GLN A 14 7.216 -4.855 -0.998 1.00 0.00 C ATOM 247 O GLN A 14 6.846 -4.214 -1.982 1.00 0.00 O ATOM 248 CB GLN A 14 5.147 -6.247 -0.624 1.00 0.00 C ATOM 249 CG GLN A 14 5.558 -7.719 -0.555 1.00 0.00 C ATOM 250 CD GLN A 14 4.410 -8.630 -0.992 1.00 0.00 C ATOM 251 OE1 GLN A 14 4.155 -8.831 -2.168 1.00 0.00 O ATOM 252 NE2 GLN A 14 3.733 -9.168 0.019 1.00 0.00 N ATOM 0 H GLN A 14 4.603 -4.065 0.460 1.00 0.00 H new ATOM 0 HA GLN A 14 6.728 -5.952 0.774 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.187 -6.110 -0.126 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.011 -5.952 -1.665 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.425 -7.888 -1.194 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.858 -7.969 0.463 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.000 -8.957 0.981 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.947 -9.791 -0.168 1.00 0.00 H new ATOM 261 N ARG A 15 8.477 -5.169 -0.738 1.00 0.00 N ATOM 262 CA ARG A 15 9.549 -4.762 -1.630 1.00 0.00 C ATOM 263 C ARG A 15 9.510 -5.588 -2.918 1.00 0.00 C ATOM 264 O ARG A 15 9.644 -5.044 -4.012 1.00 0.00 O ATOM 265 CB ARG A 15 10.915 -4.932 -0.964 1.00 0.00 C ATOM 266 CG ARG A 15 11.154 -3.842 0.083 1.00 0.00 C ATOM 267 CD ARG A 15 12.591 -3.319 0.013 1.00 0.00 C ATOM 268 NE ARG A 15 12.602 -1.848 0.175 1.00 0.00 N ATOM 269 CZ ARG A 15 13.673 -1.144 0.566 1.00 0.00 C ATOM 270 NH1 ARG A 15 14.826 -1.772 0.835 1.00 0.00 N ATOM 271 NH2 ARG A 15 13.592 0.188 0.686 1.00 0.00 N ATOM 0 H ARG A 15 8.780 -5.701 0.078 1.00 0.00 H new ATOM 0 HA ARG A 15 9.402 -3.708 -1.866 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.974 -5.913 -0.493 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.699 -4.894 -1.720 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.456 -3.020 -0.077 1.00 0.00 H new ATOM 0 HG3 ARG A 15 10.956 -4.239 1.078 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.194 -3.784 0.793 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.040 -3.591 -0.942 1.00 0.00 H new ATOM 0 HE ARG A 15 11.741 -1.338 -0.023 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.888 -2.786 0.742 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.641 -1.236 1.133 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.715 0.666 0.480 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.407 0.724 0.984 1.00 0.00 H new ATOM 285 N LYS A 16 9.328 -6.889 -2.743 1.00 0.00 N ATOM 286 CA LYS A 16 9.270 -7.795 -3.876 1.00 0.00 C ATOM 287 C LYS A 16 8.483 -7.136 -5.012 1.00 0.00 C ATOM 288 O LYS A 16 7.394 -6.610 -4.793 1.00 0.00 O ATOM 289 CB LYS A 16 8.710 -9.153 -3.449 1.00 0.00 C ATOM 290 CG LYS A 16 9.522 -9.741 -2.293 1.00 0.00 C ATOM 291 CD LYS A 16 11.021 -9.692 -2.595 1.00 0.00 C ATOM 292 CE LYS A 16 11.676 -8.483 -1.925 1.00 0.00 C ATOM 293 NZ LYS A 16 12.179 -7.535 -2.943 1.00 0.00 N ATOM 0 H LYS A 16 9.219 -7.337 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 16 10.272 -7.994 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.668 -9.042 -3.147 1.00 0.00 H new ATOM 0 HB3 LYS A 16 8.726 -9.839 -4.296 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.313 -9.186 -1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.216 -10.772 -2.117 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.496 -10.608 -2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 16 11.177 -9.644 -3.673 1.00 0.00 H new ATOM 0 HE2 LYS A 16 10.955 -7.983 -1.279 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.498 -8.813 -1.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.181 -7.327 -2.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.081 -7.957 -3.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.629 -6.654 -2.898 1.00 0.00 H new ATOM 307 N LYS A 17 9.067 -7.186 -6.200 1.00 0.00 N ATOM 308 CA LYS A 17 8.435 -6.600 -7.370 1.00 0.00 C ATOM 309 C LYS A 17 7.969 -7.717 -8.306 1.00 0.00 C ATOM 310 O LYS A 17 6.770 -7.942 -8.460 1.00 0.00 O ATOM 311 CB LYS A 17 9.371 -5.591 -8.036 1.00 0.00 C ATOM 312 CG LYS A 17 8.606 -4.690 -9.008 1.00 0.00 C ATOM 313 CD LYS A 17 8.212 -5.457 -10.272 1.00 0.00 C ATOM 314 CE LYS A 17 8.678 -4.719 -11.528 1.00 0.00 C ATOM 315 NZ LYS A 17 9.823 -5.424 -12.147 1.00 0.00 N ATOM 0 H LYS A 17 9.971 -7.623 -6.378 1.00 0.00 H new ATOM 0 HA LYS A 17 7.549 -6.035 -7.081 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.855 -4.981 -7.274 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.161 -6.120 -8.570 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.712 -4.300 -8.521 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.223 -3.832 -9.276 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.651 -6.455 -10.248 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.130 -5.585 -10.302 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.857 -4.649 -12.242 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.966 -3.699 -11.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.128 -4.910 -12.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.611 -5.469 -11.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.536 -6.389 -12.409 1.00 0.00 H new TER 329 LYS A 17