USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 hydrogens (8 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 6 ORN H2 : A 6 ORN N : A 5 SER C :(H bumps) USER MOD NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 ORN CD :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -171:sc= 0 (180deg=-0.0682) USER MOD Single : A 2 MET CE :methyl -124:sc= -0.0755 (180deg=-0.366) USER MOD Single : A 5 SER OG : rot 180:sc= 0.108 USER MOD Single : A 14 GLN : amide:sc= -0.0678 K(o=-0.068,f=-1.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.128) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 6.062 14.878 -14.657 1.00 0.00 N ATOM 2 CA GLU A 1 4.647 14.906 -14.190 1.00 0.00 C ATOM 3 C GLU A 1 4.485 15.855 -13.037 1.00 0.00 C ATOM 4 O GLU A 1 3.542 16.644 -12.998 1.00 0.00 O ATOM 5 CB GLU A 1 4.211 13.500 -13.734 1.00 0.00 C ATOM 6 CG GLU A 1 4.055 12.521 -14.910 1.00 0.00 C ATOM 7 CD GLU A 1 3.773 11.124 -14.366 1.00 0.00 C ATOM 8 OE1 GLU A 1 3.931 10.919 -13.133 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.396 10.242 -15.182 1.00 0.00 O ATOM 0 H1 GLU A 1 6.124 14.338 -15.544 1.00 0.00 H new ATOM 0 H2 GLU A 1 6.393 15.850 -14.820 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.657 14.426 -13.934 1.00 0.00 H new ATOM 0 HA GLU A 1 4.027 15.238 -15.023 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.945 13.105 -13.032 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.265 13.573 -13.198 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.241 12.842 -15.560 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.962 12.513 -15.514 1.00 0.00 H new ATOM 18 N MET A 2 5.414 15.790 -12.060 1.00 0.00 N ATOM 19 CA MET A 2 5.339 16.662 -10.918 1.00 0.00 C ATOM 20 C MET A 2 6.667 17.263 -10.687 1.00 0.00 C ATOM 21 O MET A 2 7.710 16.715 -11.040 1.00 0.00 O ATOM 22 CB MET A 2 4.969 15.974 -9.598 1.00 0.00 C ATOM 23 CG MET A 2 3.500 15.551 -9.518 1.00 0.00 C ATOM 24 SD MET A 2 3.036 14.906 -7.882 1.00 0.00 S ATOM 25 CE MET A 2 3.880 13.311 -8.088 1.00 0.00 C ATOM 0 H MET A 2 6.205 15.146 -12.057 1.00 0.00 H new ATOM 0 HA MET A 2 4.554 17.377 -11.165 1.00 0.00 H new ATOM 0 HB2 MET A 2 5.599 15.094 -9.467 1.00 0.00 H new ATOM 0 HB3 MET A 2 5.189 16.650 -8.772 1.00 0.00 H new ATOM 0 HG2 MET A 2 2.868 16.406 -9.758 1.00 0.00 H new ATOM 0 HG3 MET A 2 3.305 14.788 -10.272 1.00 0.00 H new ATOM 0 HE1 MET A 2 3.167 12.500 -7.937 1.00 0.00 H new ATOM 0 HE2 MET A 2 4.296 13.246 -9.094 1.00 0.00 H new ATOM 0 HE3 MET A 2 4.684 13.228 -7.357 1.00 0.00 H new ATOM 35 N ARG A 3 6.617 18.439 -10.060 1.00 0.00 N ATOM 36 CA ARG A 3 7.792 19.158 -9.706 1.00 0.00 C ATOM 37 C ARG A 3 8.483 18.444 -8.617 1.00 0.00 C ATOM 38 O ARG A 3 9.705 18.299 -8.598 1.00 0.00 O ATOM 39 CB ARG A 3 7.441 20.548 -9.216 1.00 0.00 C ATOM 40 CG ARG A 3 8.660 21.329 -8.742 1.00 0.00 C ATOM 41 CD ARG A 3 8.354 22.807 -8.513 1.00 0.00 C ATOM 42 NE ARG A 3 7.358 22.923 -7.408 1.00 0.00 N ATOM 43 CZ ARG A 3 6.816 24.136 -7.091 1.00 0.00 C ATOM 44 NH1 ARG A 3 7.185 25.254 -7.784 1.00 0.00 N ATOM 45 NH2 ARG A 3 5.906 24.231 -6.078 1.00 0.00 N ATOM 0 H ARG A 3 5.748 18.901 -9.793 1.00 0.00 H new ATOM 0 HA ARG A 3 8.430 19.236 -10.586 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.951 21.099 -10.019 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.724 20.471 -8.399 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.031 20.890 -7.816 1.00 0.00 H new ATOM 0 HG3 ARG A 3 9.457 21.236 -9.480 1.00 0.00 H new ATOM 0 HD2 ARG A 3 9.266 23.347 -8.258 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.961 23.257 -9.425 1.00 0.00 H new ATOM 0 HE ARG A 3 7.080 22.092 -6.886 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.866 25.184 -8.540 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.779 26.159 -7.546 1.00 0.00 H new ATOM 0 HH21 ARG A 3 5.632 23.397 -5.559 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.500 25.136 -5.840 1.00 0.00 H new ATOM 59 N LEU A 4 7.676 17.990 -7.680 1.00 0.00 N ATOM 60 CA LEU A 4 8.160 17.279 -6.555 1.00 0.00 C ATOM 61 C LEU A 4 8.694 15.983 -7.066 1.00 0.00 C ATOM 62 O LEU A 4 9.719 15.490 -6.611 1.00 0.00 O ATOM 63 CB LEU A 4 7.020 16.969 -5.570 1.00 0.00 C ATOM 64 CG LEU A 4 5.870 17.986 -5.633 1.00 0.00 C ATOM 65 CD1 LEU A 4 4.728 17.578 -4.687 1.00 0.00 C ATOM 66 CD2 LEU A 4 6.363 19.419 -5.368 1.00 0.00 C ATOM 0 H LEU A 4 6.664 18.114 -7.694 1.00 0.00 H new ATOM 0 HA LEU A 4 8.915 17.871 -6.038 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.628 15.974 -5.780 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.421 16.946 -4.557 1.00 0.00 H new ATOM 0 HG LEU A 4 5.470 17.981 -6.647 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.925 18.312 -4.748 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.347 16.599 -4.977 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.101 17.533 -3.664 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.521 20.109 -5.421 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.813 19.471 -4.377 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.105 19.693 -6.118 1.00 0.00 H new ATOM 78 N SER A 5 8.000 15.439 -8.079 1.00 0.00 N ATOM 79 CA SER A 5 8.373 14.167 -8.661 1.00 0.00 C ATOM 80 C SER A 5 8.260 13.102 -7.589 1.00 0.00 C ATOM 81 O SER A 5 7.158 12.769 -7.161 1.00 0.00 O ATOM 82 CB SER A 5 9.797 14.156 -9.268 1.00 0.00 C ATOM 83 OG SER A 5 10.011 12.964 -10.017 1.00 0.00 O ATOM 0 H SER A 5 7.179 15.871 -8.503 1.00 0.00 H new ATOM 0 HA SER A 5 7.693 13.972 -9.491 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.931 15.026 -9.911 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.538 14.231 -8.472 1.00 0.00 H new ATOM 0 HG SER A 5 10.915 12.973 -10.395 1.00 0.00 H new HETATM 89 N ORN A 6 9.407 12.528 -7.138 1.00 0.00 N HETATM 90 CA ORN A 6 9.375 11.521 -6.094 1.00 0.00 C HETATM 91 CB ORN A 6 10.283 10.303 -6.384 1.00 0.00 C HETATM 92 CG ORN A 6 9.878 9.054 -5.583 1.00 0.00 C HETATM 93 CD ORN A 6 11.088 8.213 -5.143 1.00 0.00 C HETATM 94 C ORN A 6 9.862 12.181 -4.832 1.00 0.00 C HETATM 95 O ORN A 6 10.100 11.513 -3.828 1.00 0.00 O HETATM 0 HG3 ORN A 6 9.314 9.360 -4.702 1.00 0.00 H new HETATM 0 HG2 ORN A 6 9.214 8.438 -6.189 1.00 0.00 H new HETATM 0 HB3 ORN A 6 10.247 10.074 -7.449 1.00 0.00 H new HETATM 0 HB2 ORN A 6 11.316 10.561 -6.149 1.00 0.00 H new HETATM 0 HA ORN A 6 8.355 11.144 -6.019 1.00 0.00 H new HETATM 0 H ORN A 6 9.992 12.390 -7.962 1.00 0.00 H new ATOM 104 N PHE A 7 9.948 13.542 -4.884 1.00 0.00 N ATOM 105 CA PHE A 7 10.397 14.402 -3.837 1.00 0.00 C ATOM 106 C PHE A 7 10.980 13.653 -2.687 1.00 0.00 C ATOM 107 O PHE A 7 12.091 13.127 -2.752 1.00 0.00 O ATOM 108 CB PHE A 7 9.256 15.331 -3.344 1.00 0.00 C ATOM 109 CG PHE A 7 7.877 14.774 -3.290 1.00 0.00 C ATOM 110 CD1 PHE A 7 7.158 14.800 -2.115 1.00 0.00 C ATOM 111 CD2 PHE A 7 7.269 14.306 -4.422 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.875 14.374 -2.091 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.989 13.867 -4.389 1.00 0.00 C ATOM 114 CZ PHE A 7 5.289 13.908 -3.218 1.00 0.00 C ATOM 0 H PHE A 7 9.682 14.061 -5.721 1.00 0.00 H new ATOM 0 HA PHE A 7 11.192 15.013 -4.266 1.00 0.00 H new ATOM 0 HB2 PHE A 7 9.516 15.677 -2.344 1.00 0.00 H new ATOM 0 HB3 PHE A 7 9.237 16.209 -3.990 1.00 0.00 H new ATOM 0 HD1 PHE A 7 7.621 15.162 -1.209 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.816 14.286 -5.353 1.00 0.00 H new ATOM 0 HE1 PHE A 7 5.315 14.406 -1.168 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.523 13.486 -5.286 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.264 13.568 -3.191 1.00 0.00 H new ATOM 124 N PHE A 8 10.234 13.645 -1.593 1.00 0.00 N ATOM 125 CA PHE A 8 10.668 12.979 -0.398 1.00 0.00 C ATOM 126 C PHE A 8 9.535 12.096 -0.022 1.00 0.00 C ATOM 127 O PHE A 8 9.466 11.585 1.075 1.00 0.00 O ATOM 128 CB PHE A 8 10.958 13.976 0.744 1.00 0.00 C ATOM 129 CG PHE A 8 10.712 15.269 0.210 1.00 0.00 C ATOM 130 CD1 PHE A 8 9.446 15.718 0.186 1.00 0.00 C ATOM 131 CD2 PHE A 8 11.704 15.924 -0.445 1.00 0.00 C ATOM 132 CE1 PHE A 8 9.146 16.817 -0.505 1.00 0.00 C ATOM 133 CE2 PHE A 8 11.415 17.050 -1.106 1.00 0.00 C ATOM 134 CZ PHE A 8 10.121 17.483 -1.144 1.00 0.00 C ATOM 0 H PHE A 8 9.323 14.097 -1.519 1.00 0.00 H new ATOM 0 HA PHE A 8 11.596 12.434 -0.568 1.00 0.00 H new ATOM 0 HB2 PHE A 8 10.317 13.781 1.604 1.00 0.00 H new ATOM 0 HB3 PHE A 8 11.988 13.886 1.088 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.674 15.190 0.725 1.00 0.00 H new ATOM 0 HD2 PHE A 8 12.714 15.541 -0.433 1.00 0.00 H new ATOM 0 HE1 PHE A 8 8.126 17.169 -0.551 1.00 0.00 H new ATOM 0 HE2 PHE A 8 12.194 17.609 -1.603 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.877 18.377 -1.698 1.00 0.00 H new ATOM 144 N ARG A 9 8.610 11.925 -0.991 1.00 0.00 N ATOM 145 CA ARG A 9 7.426 11.106 -0.823 1.00 0.00 C ATOM 146 C ARG A 9 7.840 9.716 -0.434 1.00 0.00 C ATOM 147 O ARG A 9 7.127 9.030 0.296 1.00 0.00 O ATOM 148 CB ARG A 9 6.606 11.003 -2.122 1.00 0.00 C ATOM 149 CG ARG A 9 5.215 10.408 -1.910 1.00 0.00 C ATOM 150 CD ARG A 9 4.334 10.531 -3.158 1.00 0.00 C ATOM 151 NE ARG A 9 3.001 9.932 -2.853 1.00 0.00 N ATOM 152 CZ ARG A 9 1.972 10.047 -3.743 1.00 0.00 C ATOM 153 NH1 ARG A 9 2.161 10.699 -4.928 1.00 0.00 N ATOM 154 NH2 ARG A 9 0.755 9.507 -3.447 1.00 0.00 N ATOM 0 H ARG A 9 8.679 12.361 -1.911 1.00 0.00 H new ATOM 0 HA ARG A 9 6.812 11.575 -0.054 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.506 11.996 -2.561 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.151 10.390 -2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.309 9.357 -1.637 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.730 10.912 -1.074 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.224 11.577 -3.443 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.797 10.018 -4.001 1.00 0.00 H new ATOM 0 HE ARG A 9 2.858 9.434 -1.974 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.072 11.101 -5.149 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.391 10.784 -5.592 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.615 9.019 -2.562 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.015 9.592 -4.110 1.00 0.00 H new ATOM 168 N ASN A 10 9.011 9.265 -0.936 1.00 0.00 N ATOM 169 CA ASN A 10 9.500 7.946 -0.609 1.00 0.00 C ATOM 170 C ASN A 10 9.716 7.885 0.886 1.00 0.00 C ATOM 171 O ASN A 10 9.682 6.811 1.483 1.00 0.00 O ATOM 172 CB ASN A 10 10.822 7.609 -1.326 1.00 0.00 C ATOM 173 CG ASN A 10 10.618 7.420 -2.829 1.00 0.00 C ATOM 174 OD1 ASN A 10 9.923 6.499 -3.254 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.226 8.326 -3.654 1.00 0.00 N ATOM 0 H ASN A 10 9.614 9.802 -1.559 1.00 0.00 H new ATOM 0 HA ASN A 10 8.761 7.216 -0.941 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.543 8.408 -1.154 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.246 6.700 -0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.794 9.075 -3.258 1.00 0.00 H new ATOM 181 N PHE A 11 9.955 9.059 1.518 1.00 0.00 N ATOM 182 CA PHE A 11 10.134 9.117 2.945 1.00 0.00 C ATOM 183 C PHE A 11 8.828 9.613 3.514 1.00 0.00 C ATOM 184 O PHE A 11 8.028 8.821 4.008 1.00 0.00 O ATOM 185 CB PHE A 11 11.260 10.075 3.390 1.00 0.00 C ATOM 186 CG PHE A 11 12.619 9.659 2.929 1.00 0.00 C ATOM 187 CD1 PHE A 11 13.140 10.148 1.749 1.00 0.00 C ATOM 188 CD2 PHE A 11 13.372 8.781 3.679 1.00 0.00 C ATOM 189 CE1 PHE A 11 14.392 9.765 1.328 1.00 0.00 C ATOM 190 CE2 PHE A 11 14.624 8.399 3.256 1.00 0.00 C ATOM 191 CZ PHE A 11 15.133 8.891 2.081 1.00 0.00 C ATOM 0 H PHE A 11 10.024 9.960 1.045 1.00 0.00 H new ATOM 0 HA PHE A 11 10.418 8.126 3.300 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.047 11.074 3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.260 10.142 4.478 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.561 10.836 1.152 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.976 8.390 4.605 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.792 10.153 0.403 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.207 7.711 3.850 1.00 0.00 H new ATOM 0 HZ PHE A 11 16.116 8.590 1.750 1.00 0.00 H new ATOM 201 N ILE A 12 8.571 10.950 3.437 1.00 0.00 N ATOM 202 CA ILE A 12 7.366 11.500 3.926 1.00 0.00 C ATOM 203 C ILE A 12 7.181 12.782 3.254 1.00 0.00 C ATOM 204 O ILE A 12 8.107 13.407 2.740 1.00 0.00 O ATOM 205 CB ILE A 12 7.299 11.819 5.398 1.00 0.00 C ATOM 206 CG1 ILE A 12 8.408 12.805 5.810 1.00 0.00 C ATOM 207 CG2 ILE A 12 7.329 10.517 6.213 1.00 0.00 C ATOM 208 CD1 ILE A 12 7.951 14.273 5.733 1.00 0.00 C ATOM 0 H ILE A 12 9.213 11.632 3.032 1.00 0.00 H new ATOM 0 HA ILE A 12 6.617 10.731 3.740 1.00 0.00 H new ATOM 0 HB ILE A 12 6.356 12.323 5.612 1.00 0.00 H new ATOM 0 HG12 ILE A 12 8.729 12.581 6.827 1.00 0.00 H new ATOM 0 HG13 ILE A 12 9.274 12.663 5.164 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.280 10.752 7.276 1.00 0.00 H new ATOM 0 HG22 ILE A 12 6.476 9.897 5.939 1.00 0.00 H new ATOM 0 HG23 ILE A 12 8.252 9.977 6.003 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.771 14.925 6.034 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.656 14.509 4.711 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.103 14.425 6.400 1.00 0.00 H new ATOM 220 N LEU A 13 5.928 13.167 3.279 1.00 0.00 N ATOM 221 CA LEU A 13 5.500 14.406 2.767 1.00 0.00 C ATOM 222 C LEU A 13 4.031 14.446 2.954 1.00 0.00 C ATOM 223 O LEU A 13 3.249 14.799 2.072 1.00 0.00 O ATOM 224 CB LEU A 13 5.884 14.704 1.330 1.00 0.00 C ATOM 225 CG LEU A 13 6.254 16.182 1.207 1.00 0.00 C ATOM 226 CD1 LEU A 13 5.015 17.081 1.327 1.00 0.00 C ATOM 227 CD2 LEU A 13 7.309 16.549 2.269 1.00 0.00 C ATOM 0 H LEU A 13 5.175 12.600 3.669 1.00 0.00 H new ATOM 0 HA LEU A 13 6.020 15.192 3.314 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.725 14.080 1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.055 14.467 0.663 1.00 0.00 H new ATOM 0 HG LEU A 13 6.679 16.349 0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.313 18.125 1.235 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.308 16.834 0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.543 16.922 2.297 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.568 17.604 2.175 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.905 16.362 3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.202 15.942 2.120 1.00 0.00 H new ATOM 239 N GLN A 14 3.651 14.033 4.163 1.00 0.00 N ATOM 240 CA GLN A 14 2.288 14.049 4.572 1.00 0.00 C ATOM 241 C GLN A 14 2.184 15.190 5.511 1.00 0.00 C ATOM 242 O GLN A 14 3.185 15.810 5.864 1.00 0.00 O ATOM 243 CB GLN A 14 1.827 12.769 5.285 1.00 0.00 C ATOM 244 CG GLN A 14 1.642 11.621 4.299 1.00 0.00 C ATOM 245 CD GLN A 14 1.370 10.341 5.080 1.00 0.00 C ATOM 246 OE1 GLN A 14 1.826 10.177 6.207 1.00 0.00 O ATOM 247 NE2 GLN A 14 0.607 9.404 4.465 1.00 0.00 N ATOM 0 H GLN A 14 4.296 13.682 4.871 1.00 0.00 H new ATOM 0 HA GLN A 14 1.650 14.130 3.692 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.560 12.487 6.041 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.889 12.958 5.806 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.814 11.834 3.623 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.534 11.505 3.683 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.245 9.576 3.527 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.395 8.527 4.940 1.00 0.00 H new ATOM 256 N ARG A 15 0.964 15.502 5.944 1.00 0.00 N ATOM 257 CA ARG A 15 0.792 16.619 6.818 1.00 0.00 C ATOM 258 C ARG A 15 0.582 16.080 8.193 1.00 0.00 C ATOM 259 O ARG A 15 -0.414 15.417 8.476 1.00 0.00 O ATOM 260 CB ARG A 15 -0.390 17.502 6.392 1.00 0.00 C ATOM 261 CG ARG A 15 0.033 18.554 5.353 1.00 0.00 C ATOM 262 CD ARG A 15 0.858 17.969 4.182 1.00 0.00 C ATOM 263 NE ARG A 15 0.071 16.879 3.510 1.00 0.00 N ATOM 264 CZ ARG A 15 -0.884 17.183 2.576 1.00 0.00 C ATOM 265 NH1 ARG A 15 -1.137 18.483 2.246 1.00 0.00 N ATOM 266 NH2 ARG A 15 -1.583 16.180 1.972 1.00 0.00 N ATOM 0 H ARG A 15 0.110 15.000 5.701 1.00 0.00 H new ATOM 0 HA ARG A 15 1.676 17.255 6.782 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.180 16.877 5.976 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.806 18.001 7.267 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.859 19.037 4.953 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.619 19.328 5.849 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.098 18.754 3.465 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.804 17.574 4.551 1.00 0.00 H new ATOM 0 HE ARG A 15 0.250 15.904 3.752 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.614 19.234 2.696 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.849 18.703 1.550 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.394 15.208 2.216 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.295 16.402 1.276 1.00 0.00 H new ATOM 280 N LYS A 16 1.569 16.366 9.080 1.00 0.00 N ATOM 281 CA LYS A 16 1.536 15.902 10.446 1.00 0.00 C ATOM 282 C LYS A 16 1.560 14.405 10.433 1.00 0.00 C ATOM 283 O LYS A 16 0.732 13.721 11.032 1.00 0.00 O ATOM 284 CB LYS A 16 0.336 16.394 11.244 1.00 0.00 C ATOM 285 CG LYS A 16 0.574 17.803 11.784 1.00 0.00 C ATOM 286 CD LYS A 16 1.001 17.805 13.256 1.00 0.00 C ATOM 287 CE LYS A 16 2.507 17.580 13.428 1.00 0.00 C ATOM 288 NZ LYS A 16 2.880 17.685 14.856 1.00 0.00 N ATOM 0 H LYS A 16 2.393 16.921 8.848 1.00 0.00 H new ATOM 0 HA LYS A 16 2.410 16.316 10.949 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.552 16.389 10.612 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.142 15.712 12.072 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.343 18.292 11.186 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.338 18.390 11.673 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.724 18.756 13.710 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.457 17.026 13.790 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.781 16.597 13.044 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.061 18.316 12.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.903 17.531 14.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.635 18.632 15.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.364 16.967 15.403 1.00 0.00 H new ATOM 302 N LYS A 17 2.560 13.897 9.711 1.00 0.00 N ATOM 303 CA LYS A 17 2.801 12.488 9.562 1.00 0.00 C ATOM 304 C LYS A 17 2.843 11.835 10.956 1.00 0.00 C ATOM 305 O LYS A 17 3.583 12.354 11.839 1.00 0.00 O ATOM 306 CB LYS A 17 4.159 12.239 8.868 1.00 0.00 C ATOM 307 CG LYS A 17 5.150 13.401 9.090 1.00 0.00 C ATOM 308 CD LYS A 17 4.982 14.532 8.060 1.00 0.00 C ATOM 309 CE LYS A 17 5.029 15.943 8.678 1.00 0.00 C ATOM 310 NZ LYS A 17 6.273 16.123 9.456 1.00 0.00 N ATOM 311 OXT LYS A 17 2.145 10.802 11.146 1.00 0.00 O ATOM 0 H LYS A 17 3.231 14.478 9.209 1.00 0.00 H new ATOM 0 HA LYS A 17 2.002 12.060 8.956 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.595 11.315 9.248 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.998 12.100 7.799 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.011 13.805 10.093 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.169 13.018 9.040 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.767 14.447 7.309 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.031 14.403 7.543 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.973 16.694 7.890 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.164 16.093 9.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.408 17.133 9.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.206 15.590 10.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.082 15.773 8.904 1.00 0.00 H new TER 325 LYS A 17