USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 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 NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 LYS CE :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -173:sc= 0 (180deg=-0.0684) USER MOD Single : A 2 MET CE :methyl -141:sc= -0.0318 (180deg=-0.435) USER MOD Single : A 5 SER OG : rot 62:sc= 0.136 USER MOD Single : A 14 GLN : amide:sc= -0.042 K(o=-0.042,f=-1.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.628 2.149 8.200 1.00 0.00 N ATOM 2 CA GLU A 1 2.502 1.908 9.664 1.00 0.00 C ATOM 3 C GLU A 1 3.752 1.278 10.210 1.00 0.00 C ATOM 4 O GLU A 1 4.201 1.614 11.304 1.00 0.00 O ATOM 5 CB GLU A 1 1.311 0.968 9.943 1.00 0.00 C ATOM 6 CG GLU A 1 1.052 0.758 11.446 1.00 0.00 C ATOM 7 CD GLU A 1 -0.170 -0.136 11.624 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.753 -0.562 10.592 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.534 -0.405 12.798 1.00 0.00 O ATOM 0 H1 GLU A 1 1.806 2.690 7.865 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.497 2.687 8.010 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.669 1.238 7.700 1.00 0.00 H new ATOM 0 HA GLU A 1 2.342 2.870 10.151 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.414 1.379 9.479 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.499 0.002 9.474 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.923 0.302 11.917 1.00 0.00 H new ATOM 0 HG3 GLU A 1 0.890 1.718 11.937 1.00 0.00 H new ATOM 18 N MET A 2 4.342 0.328 9.446 1.00 0.00 N ATOM 19 CA MET A 2 5.548 -0.337 9.886 1.00 0.00 C ATOM 20 C MET A 2 6.657 0.678 9.952 1.00 0.00 C ATOM 21 O MET A 2 7.489 0.632 10.856 1.00 0.00 O ATOM 22 CB MET A 2 5.989 -1.474 8.944 1.00 0.00 C ATOM 23 CG MET A 2 5.039 -2.675 8.990 1.00 0.00 C ATOM 24 SD MET A 2 5.672 -4.116 8.079 1.00 0.00 S ATOM 25 CE MET A 2 5.403 -3.402 6.431 1.00 0.00 C ATOM 0 H MET A 2 3.993 0.022 8.538 1.00 0.00 H new ATOM 0 HA MET A 2 5.337 -0.780 10.859 1.00 0.00 H new ATOM 0 HB2 MET A 2 6.042 -1.096 7.923 1.00 0.00 H new ATOM 0 HB3 MET A 2 6.993 -1.798 9.216 1.00 0.00 H new ATOM 0 HG2 MET A 2 4.867 -2.956 10.029 1.00 0.00 H new ATOM 0 HG3 MET A 2 4.074 -2.384 8.574 1.00 0.00 H new ATOM 0 HE1 MET A 2 5.044 -4.176 5.753 1.00 0.00 H new ATOM 0 HE2 MET A 2 4.662 -2.605 6.496 1.00 0.00 H new ATOM 0 HE3 MET A 2 6.341 -2.995 6.053 1.00 0.00 H new ATOM 35 N ARG A 3 6.701 1.600 8.952 1.00 0.00 N ATOM 36 CA ARG A 3 7.714 2.641 8.909 1.00 0.00 C ATOM 37 C ARG A 3 9.034 2.033 8.526 1.00 0.00 C ATOM 38 O ARG A 3 10.061 2.703 8.519 1.00 0.00 O ATOM 39 CB ARG A 3 7.907 3.370 10.248 1.00 0.00 C ATOM 40 CG ARG A 3 8.598 4.732 10.086 1.00 0.00 C ATOM 41 CD ARG A 3 8.748 5.480 11.414 1.00 0.00 C ATOM 42 NE ARG A 3 9.335 6.823 11.133 1.00 0.00 N ATOM 43 CZ ARG A 3 9.563 7.703 12.153 1.00 0.00 C ATOM 44 NH1 ARG A 3 9.257 7.357 13.437 1.00 0.00 N ATOM 45 NH2 ARG A 3 10.101 8.928 11.885 1.00 0.00 N ATOM 0 H ARG A 3 6.040 1.627 8.176 1.00 0.00 H new ATOM 0 HA ARG A 3 7.367 3.372 8.179 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.936 3.514 10.722 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.499 2.744 10.916 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.583 4.585 9.643 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.025 5.345 9.391 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.779 5.584 11.902 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.390 4.920 12.094 1.00 0.00 H new ATOM 0 HE ARG A 3 9.567 7.085 10.175 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.857 6.440 13.637 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.428 8.015 14.197 1.00 0.00 H new ATOM 0 HH21 ARG A 3 10.332 9.185 10.925 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.272 9.587 12.644 1.00 0.00 H new ATOM 59 N LEU A 4 9.043 0.737 8.194 1.00 0.00 N ATOM 60 CA LEU A 4 10.275 0.098 7.804 1.00 0.00 C ATOM 61 C LEU A 4 10.721 0.716 6.507 1.00 0.00 C ATOM 62 O LEU A 4 11.915 0.901 6.272 1.00 0.00 O ATOM 63 CB LEU A 4 10.148 -1.426 7.615 1.00 0.00 C ATOM 64 CG LEU A 4 11.425 -2.173 8.039 1.00 0.00 C ATOM 65 CD1 LEU A 4 12.616 -1.806 7.136 1.00 0.00 C ATOM 66 CD2 LEU A 4 11.752 -1.915 9.520 1.00 0.00 C ATOM 0 H LEU A 4 8.222 0.132 8.191 1.00 0.00 H new ATOM 0 HA LEU A 4 10.996 0.250 8.608 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.304 -1.794 8.198 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.932 -1.644 6.569 1.00 0.00 H new ATOM 0 HG LEU A 4 11.238 -3.240 7.919 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.502 -2.351 7.463 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.386 -2.072 6.104 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.805 -0.734 7.201 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.659 -2.455 9.792 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.904 -0.847 9.678 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.925 -2.259 10.141 1.00 0.00 H new ATOM 78 N SER A 5 9.756 1.066 5.630 1.00 0.00 N ATOM 79 CA SER A 5 10.102 1.689 4.377 1.00 0.00 C ATOM 80 C SER A 5 10.332 3.143 4.672 1.00 0.00 C ATOM 81 O SER A 5 9.572 4.009 4.241 1.00 0.00 O ATOM 82 CB SER A 5 8.995 1.568 3.308 1.00 0.00 C ATOM 83 OG SER A 5 7.725 1.889 3.869 1.00 0.00 O ATOM 0 H SER A 5 8.757 0.923 5.780 1.00 0.00 H new ATOM 0 HA SER A 5 10.980 1.189 3.969 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.211 2.237 2.475 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.977 0.555 2.907 1.00 0.00 H new ATOM 0 HG SER A 5 7.732 2.817 4.184 1.00 0.00 H new ATOM 89 N LYS A 6 11.402 3.429 5.443 1.00 0.00 N ATOM 90 CA LYS A 6 11.714 4.785 5.806 1.00 0.00 C ATOM 91 C LYS A 6 13.181 4.968 5.679 1.00 0.00 C ATOM 92 O LYS A 6 13.658 5.881 5.019 1.00 0.00 O ATOM 93 CB LYS A 6 11.364 5.112 7.269 1.00 0.00 C ATOM 94 CG LYS A 6 12.019 6.413 7.782 1.00 0.00 C ATOM 95 CD LYS A 6 11.894 7.581 6.790 1.00 0.00 C ATOM 96 CE LYS A 6 12.936 8.688 7.023 1.00 0.00 C ATOM 0 H LYS A 6 12.046 2.730 5.813 1.00 0.00 H new ATOM 0 HA LYS A 6 11.132 5.434 5.152 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.282 5.197 7.365 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.676 4.282 7.903 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.558 6.696 8.728 1.00 0.00 H new ATOM 0 HG3 LYS A 6 13.074 6.227 7.984 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.000 7.200 5.774 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.895 8.009 6.867 1.00 0.00 H new ATOM 107 N PHE A 7 13.925 4.072 6.316 1.00 0.00 N ATOM 108 CA PHE A 7 15.352 4.141 6.326 1.00 0.00 C ATOM 109 C PHE A 7 15.889 4.318 4.929 1.00 0.00 C ATOM 110 O PHE A 7 16.803 5.113 4.716 1.00 0.00 O ATOM 111 CB PHE A 7 15.899 2.852 6.885 1.00 0.00 C ATOM 112 CG PHE A 7 15.421 2.577 8.243 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.393 1.688 8.426 1.00 0.00 C ATOM 114 CD2 PHE A 7 15.972 3.216 9.322 1.00 0.00 C ATOM 115 CE1 PHE A 7 13.920 1.438 9.671 1.00 0.00 C ATOM 116 CE2 PHE A 7 15.500 2.960 10.575 1.00 0.00 C ATOM 117 CZ PHE A 7 14.473 2.072 10.740 1.00 0.00 C ATOM 0 H PHE A 7 13.541 3.283 6.836 1.00 0.00 H new ATOM 0 HA PHE A 7 15.655 4.992 6.936 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.616 2.028 6.231 1.00 0.00 H new ATOM 0 HB3 PHE A 7 16.988 2.896 6.889 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.959 1.185 7.575 1.00 0.00 H new ATOM 0 HD2 PHE A 7 16.778 3.921 9.180 1.00 0.00 H new ATOM 0 HE1 PHE A 7 13.109 0.740 9.814 1.00 0.00 H new ATOM 0 HE2 PHE A 7 15.934 3.455 11.431 1.00 0.00 H new ATOM 0 HZ PHE A 7 14.096 1.871 11.732 1.00 0.00 H new ATOM 127 N PHE A 8 15.343 3.583 3.934 1.00 0.00 N ATOM 128 CA PHE A 8 15.831 3.745 2.588 1.00 0.00 C ATOM 129 C PHE A 8 14.940 4.701 1.854 1.00 0.00 C ATOM 130 O PHE A 8 15.312 5.207 0.803 1.00 0.00 O ATOM 131 CB PHE A 8 15.934 2.445 1.782 1.00 0.00 C ATOM 132 CG PHE A 8 14.776 1.542 1.966 1.00 0.00 C ATOM 133 CD1 PHE A 8 13.663 1.656 1.169 1.00 0.00 C ATOM 134 CD2 PHE A 8 14.806 0.588 2.951 1.00 0.00 C ATOM 135 CE1 PHE A 8 12.596 0.822 1.356 1.00 0.00 C ATOM 136 CE2 PHE A 8 13.743 -0.245 3.139 1.00 0.00 C ATOM 137 CZ PHE A 8 12.635 -0.131 2.342 1.00 0.00 C ATOM 0 H PHE A 8 14.593 2.902 4.051 1.00 0.00 H new ATOM 0 HA PHE A 8 16.848 4.124 2.684 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.029 2.690 0.724 1.00 0.00 H new ATOM 0 HB3 PHE A 8 16.844 1.919 2.071 1.00 0.00 H new ATOM 0 HD1 PHE A 8 13.631 2.406 0.393 1.00 0.00 H new ATOM 0 HD2 PHE A 8 15.678 0.496 3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 8 11.722 0.913 0.728 1.00 0.00 H new ATOM 0 HE2 PHE A 8 13.775 -0.994 3.916 1.00 0.00 H new ATOM 0 HZ PHE A 8 11.793 -0.791 2.490 1.00 0.00 H new ATOM 147 N ARG A 9 13.737 4.983 2.402 1.00 0.00 N ATOM 148 CA ARG A 9 12.828 5.906 1.770 1.00 0.00 C ATOM 149 C ARG A 9 13.422 7.276 1.902 1.00 0.00 C ATOM 150 O ARG A 9 13.192 8.153 1.071 1.00 0.00 O ATOM 151 CB ARG A 9 11.435 5.902 2.405 1.00 0.00 C ATOM 152 CG ARG A 9 10.384 6.523 1.494 1.00 0.00 C ATOM 153 CD ARG A 9 10.153 7.992 1.814 1.00 0.00 C ATOM 154 NE ARG A 9 8.954 8.464 1.060 1.00 0.00 N ATOM 155 CZ ARG A 9 8.560 9.770 1.139 1.00 0.00 C ATOM 156 NH1 ARG A 9 9.268 10.652 1.903 1.00 0.00 N ATOM 157 NH2 ARG A 9 7.461 10.191 0.449 1.00 0.00 N ATOM 0 H ARG A 9 13.395 4.578 3.273 1.00 0.00 H new ATOM 0 HA ARG A 9 12.699 5.607 0.730 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.148 4.877 2.641 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.466 6.450 3.347 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.699 6.423 0.455 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.446 5.977 1.597 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.003 8.126 2.885 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.028 8.581 1.539 1.00 0.00 H new ATOM 0 HE ARG A 9 8.427 7.809 0.483 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.092 10.336 2.415 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.974 11.627 1.962 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.935 9.531 -0.124 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.165 11.165 0.507 1.00 0.00 H new ATOM 171 N ASN A 10 14.234 7.475 2.969 1.00 0.00 N ATOM 172 CA ASN A 10 14.884 8.741 3.197 1.00 0.00 C ATOM 173 C ASN A 10 15.717 9.005 1.971 1.00 0.00 C ATOM 174 O ASN A 10 15.873 10.146 1.542 1.00 0.00 O ATOM 175 CB ASN A 10 15.827 8.729 4.425 1.00 0.00 C ATOM 176 CG ASN A 10 15.088 8.620 5.764 1.00 0.00 C ATOM 177 OD1 ASN A 10 15.709 8.350 6.791 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.736 8.832 5.760 1.00 0.00 N ATOM 0 H ASN A 10 14.439 6.763 3.670 1.00 0.00 H new ATOM 0 HA ASN A 10 14.125 9.499 3.388 1.00 0.00 H new ATOM 0 HB2 ASN A 10 16.520 7.893 4.333 1.00 0.00 H new ATOM 0 HB3 ASN A 10 16.425 9.640 4.423 1.00 0.00 H new ATOM 0 HD22 ASN A 10 13.257 9.054 4.887 1.00 0.00 H new ATOM 184 N PHE A 11 16.289 7.919 1.396 1.00 0.00 N ATOM 185 CA PHE A 11 17.067 8.043 0.194 1.00 0.00 C ATOM 186 C PHE A 11 16.086 8.169 -0.944 1.00 0.00 C ATOM 187 O PHE A 11 15.931 9.245 -1.518 1.00 0.00 O ATOM 188 CB PHE A 11 17.973 6.819 -0.070 1.00 0.00 C ATOM 189 CG PHE A 11 19.225 6.841 0.740 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.408 5.957 1.782 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.213 7.755 0.456 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.563 5.989 2.527 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.366 7.788 1.200 1.00 0.00 C ATOM 194 CZ PHE A 11 21.542 6.905 2.236 1.00 0.00 C ATOM 0 H PHE A 11 16.213 6.969 1.759 1.00 0.00 H new ATOM 0 HA PHE A 11 17.725 8.906 0.291 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.418 5.907 0.152 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.231 6.785 -1.128 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.639 5.235 2.014 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.081 8.452 -0.358 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.700 5.293 3.341 1.00 0.00 H new ATOM 0 HE2 PHE A 11 22.136 8.510 0.970 1.00 0.00 H new ATOM 0 HZ PHE A 11 22.449 6.931 2.821 1.00 0.00 H new ATOM 204 N ILE A 12 15.385 7.055 -1.278 1.00 0.00 N ATOM 205 CA ILE A 12 14.411 7.070 -2.338 1.00 0.00 C ATOM 206 C ILE A 12 13.466 5.934 -2.080 1.00 0.00 C ATOM 207 O ILE A 12 13.797 4.969 -1.395 1.00 0.00 O ATOM 208 CB ILE A 12 14.978 6.891 -3.727 1.00 0.00 C ATOM 209 CG1 ILE A 12 15.919 5.675 -3.784 1.00 0.00 C ATOM 210 CG2 ILE A 12 15.683 8.191 -4.153 1.00 0.00 C ATOM 211 CD1 ILE A 12 16.274 5.301 -5.218 1.00 0.00 C ATOM 0 H ILE A 12 15.494 6.152 -0.816 1.00 0.00 H new ATOM 0 HA ILE A 12 13.943 8.054 -2.326 1.00 0.00 H new ATOM 0 HB ILE A 12 14.171 6.690 -4.431 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.831 5.895 -3.229 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.445 4.825 -3.293 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.095 8.070 -5.155 1.00 0.00 H new ATOM 0 HG22 ILE A 12 14.965 9.011 -4.153 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.489 8.414 -3.454 1.00 0.00 H new ATOM 0 HD11 ILE A 12 16.940 4.438 -5.215 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.364 5.055 -5.766 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.772 6.142 -5.701 1.00 0.00 H new ATOM 223 N LEU A 13 12.261 6.020 -2.661 1.00 0.00 N ATOM 224 CA LEU A 13 11.274 4.992 -2.481 1.00 0.00 C ATOM 225 C LEU A 13 11.207 4.216 -3.762 1.00 0.00 C ATOM 226 O LEU A 13 10.849 4.751 -4.811 1.00 0.00 O ATOM 227 CB LEU A 13 9.868 5.560 -2.196 1.00 0.00 C ATOM 228 CG LEU A 13 8.808 4.469 -1.970 1.00 0.00 C ATOM 229 CD1 LEU A 13 9.155 3.591 -0.756 1.00 0.00 C ATOM 230 CD2 LEU A 13 7.405 5.083 -1.831 1.00 0.00 C ATOM 0 H LEU A 13 11.965 6.795 -3.254 1.00 0.00 H new ATOM 0 HA LEU A 13 11.563 4.382 -1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.914 6.201 -1.316 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.561 6.188 -3.032 1.00 0.00 H new ATOM 0 HG LEU A 13 8.805 3.824 -2.849 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.385 2.831 -0.625 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.118 3.108 -0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.208 4.212 0.139 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.675 4.290 -1.672 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.389 5.766 -0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.155 5.629 -2.741 1.00 0.00 H new ATOM 242 N GLN A 14 11.561 2.918 -3.695 1.00 0.00 N ATOM 243 CA GLN A 14 11.513 2.076 -4.868 1.00 0.00 C ATOM 244 C GLN A 14 10.697 0.874 -4.523 1.00 0.00 C ATOM 245 O GLN A 14 10.233 0.154 -5.405 1.00 0.00 O ATOM 246 CB GLN A 14 12.896 1.580 -5.334 1.00 0.00 C ATOM 247 CG GLN A 14 13.756 2.696 -5.934 1.00 0.00 C ATOM 248 CD GLN A 14 15.151 2.141 -6.198 1.00 0.00 C ATOM 249 OE1 GLN A 14 15.637 1.279 -5.473 1.00 0.00 O ATOM 250 NE2 GLN A 14 15.812 2.639 -7.272 1.00 0.00 N ATOM 0 H GLN A 14 11.877 2.450 -2.845 1.00 0.00 H new ATOM 0 HA GLN A 14 11.093 2.671 -5.679 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.422 1.137 -4.488 1.00 0.00 H new ATOM 0 HB3 GLN A 14 12.763 0.792 -6.075 1.00 0.00 H new ATOM 0 HG2 GLN A 14 13.312 3.061 -6.860 1.00 0.00 H new ATOM 0 HG3 GLN A 14 13.808 3.543 -5.250 1.00 0.00 H new ATOM 0 HE21 GLN A 14 15.376 3.356 -7.852 1.00 0.00 H new ATOM 0 HE22 GLN A 14 16.746 2.297 -7.500 1.00 0.00 H new ATOM 259 N ARG A 15 10.521 0.632 -3.202 1.00 0.00 N ATOM 260 CA ARG A 15 9.776 -0.509 -2.723 1.00 0.00 C ATOM 261 C ARG A 15 10.523 -1.758 -3.110 1.00 0.00 C ATOM 262 O ARG A 15 9.965 -2.853 -3.120 1.00 0.00 O ATOM 263 CB ARG A 15 8.334 -0.612 -3.274 1.00 0.00 C ATOM 264 CG ARG A 15 7.460 0.589 -2.901 1.00 0.00 C ATOM 265 CD ARG A 15 7.111 0.618 -1.410 1.00 0.00 C ATOM 266 NE ARG A 15 6.122 1.713 -1.179 1.00 0.00 N ATOM 267 CZ ARG A 15 5.646 1.960 0.079 1.00 0.00 C ATOM 268 NH1 ARG A 15 6.066 1.199 1.131 1.00 0.00 N ATOM 269 NH2 ARG A 15 4.747 2.965 0.278 1.00 0.00 N ATOM 0 H ARG A 15 10.895 1.227 -2.463 1.00 0.00 H new ATOM 0 HA ARG A 15 9.685 -0.388 -1.644 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.372 -0.703 -4.360 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.871 -1.523 -2.894 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.980 1.509 -3.167 1.00 0.00 H new ATOM 0 HG3 ARG A 15 6.541 0.561 -3.486 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.695 -0.340 -1.099 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.008 0.785 -0.814 1.00 0.00 H new ATOM 0 HE ARG A 15 5.800 2.280 -1.964 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.736 0.445 0.980 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.710 1.384 2.069 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.431 3.530 -0.510 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.390 3.152 1.215 1.00 0.00 H new ATOM 283 N LYS A 16 11.829 -1.606 -3.440 1.00 0.00 N ATOM 284 CA LYS A 16 12.643 -2.734 -3.816 1.00 0.00 C ATOM 285 C LYS A 16 12.750 -3.658 -2.635 1.00 0.00 C ATOM 286 O LYS A 16 12.640 -4.876 -2.768 1.00 0.00 O ATOM 287 CB LYS A 16 14.064 -2.315 -4.244 1.00 0.00 C ATOM 288 CG LYS A 16 14.944 -3.496 -4.663 1.00 0.00 C ATOM 289 CD LYS A 16 14.436 -4.196 -5.929 1.00 0.00 C ATOM 290 CE LYS A 16 15.377 -5.305 -6.400 1.00 0.00 C ATOM 291 NZ LYS A 16 14.843 -5.947 -7.621 1.00 0.00 N ATOM 0 H LYS A 16 12.317 -0.710 -3.446 1.00 0.00 H new ATOM 0 HA LYS A 16 12.169 -3.221 -4.668 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.993 -1.611 -5.074 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.544 -1.788 -3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.961 -3.143 -4.832 1.00 0.00 H new ATOM 0 HG3 LYS A 16 14.988 -4.218 -3.847 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.450 -4.618 -5.737 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.318 -3.461 -6.725 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.365 -4.892 -6.601 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.497 -6.049 -5.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.492 -6.699 -7.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.910 -6.358 -7.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.752 -5.237 -8.375 1.00 0.00 H new ATOM 305 N LYS A 17 12.969 -3.081 -1.438 1.00 0.00 N ATOM 306 CA LYS A 17 13.090 -3.882 -0.245 1.00 0.00 C ATOM 307 C LYS A 17 11.734 -3.862 0.470 1.00 0.00 C ATOM 308 O LYS A 17 11.252 -4.962 0.856 1.00 0.00 O ATOM 309 CB LYS A 17 14.158 -3.348 0.732 1.00 0.00 C ATOM 310 CG LYS A 17 15.575 -3.452 0.164 1.00 0.00 C ATOM 311 CD LYS A 17 16.634 -2.922 1.134 1.00 0.00 C ATOM 312 CE LYS A 17 18.051 -3.027 0.566 1.00 0.00 C ATOM 313 NZ LYS A 17 19.033 -2.496 1.536 1.00 0.00 N ATOM 314 OXT LYS A 17 11.170 -2.747 0.645 1.00 0.00 O ATOM 0 H LYS A 17 13.062 -2.076 -1.291 1.00 0.00 H new ATOM 0 HA LYS A 17 13.393 -4.886 -0.544 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.941 -2.307 0.969 1.00 0.00 H new ATOM 0 HB3 LYS A 17 14.103 -3.906 1.667 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.793 -4.493 -0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.631 -2.894 -0.771 1.00 0.00 H new ATOM 0 HD2 LYS A 17 16.417 -1.880 1.371 1.00 0.00 H new ATOM 0 HD3 LYS A 17 16.578 -3.480 2.069 1.00 0.00 H new ATOM 0 HE2 LYS A 17 18.282 -4.067 0.337 1.00 0.00 H new ATOM 0 HE3 LYS A 17 18.117 -2.472 -0.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.991 -2.573 1.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.820 -1.498 1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 18.980 -3.043 2.419 1.00 0.00 H new TER 328 LYS A 17