USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=3 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+ -170:sc= 0 (180deg=-0.0938) USER MOD Single : A 2 MET CE :methyl 161:sc= -0.0667 (180deg=-0.602) USER MOD Single : A 5 SER OG : rot 180:sc= 0.121 USER MOD Single : A 14 GLN : amide:sc= -0.0137 K(o=-0.014,f=-1.6!) 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 6.552 17.058 -15.300 1.00 0.00 N ATOM 2 CA GLU A 1 5.217 16.480 -14.987 1.00 0.00 C ATOM 3 C GLU A 1 4.868 16.695 -13.541 1.00 0.00 C ATOM 4 O GLU A 1 3.719 16.978 -13.205 1.00 0.00 O ATOM 5 CB GLU A 1 5.219 14.965 -15.274 1.00 0.00 C ATOM 6 CG GLU A 1 3.818 14.336 -15.169 1.00 0.00 C ATOM 7 CD GLU A 1 3.920 12.856 -15.515 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.614 12.120 -14.766 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.301 12.445 -16.532 1.00 0.00 O ATOM 0 H1 GLU A 1 6.701 17.051 -16.329 1.00 0.00 H new ATOM 0 H2 GLU A 1 6.597 18.036 -14.950 1.00 0.00 H new ATOM 0 H3 GLU A 1 7.292 16.491 -14.839 1.00 0.00 H new ATOM 0 HA GLU A 1 4.479 16.980 -15.614 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.617 14.790 -16.274 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.889 14.468 -14.573 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.422 14.462 -14.161 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.127 14.836 -15.848 1.00 0.00 H new ATOM 18 N MET A 2 5.872 16.563 -12.646 1.00 0.00 N ATOM 19 CA MET A 2 5.630 16.750 -11.240 1.00 0.00 C ATOM 20 C MET A 2 6.689 17.639 -10.713 1.00 0.00 C ATOM 21 O MET A 2 7.772 17.764 -11.282 1.00 0.00 O ATOM 22 CB MET A 2 5.682 15.465 -10.410 1.00 0.00 C ATOM 23 CG MET A 2 4.523 14.510 -10.714 1.00 0.00 C ATOM 24 SD MET A 2 4.646 12.931 -9.822 1.00 0.00 S ATOM 25 CE MET A 2 4.250 13.629 -8.192 1.00 0.00 C ATOM 0 H MET A 2 6.835 16.331 -12.889 1.00 0.00 H new ATOM 0 HA MET A 2 4.622 17.155 -11.154 1.00 0.00 H new ATOM 0 HB2 MET A 2 6.626 14.954 -10.600 1.00 0.00 H new ATOM 0 HB3 MET A 2 5.666 15.722 -9.351 1.00 0.00 H new ATOM 0 HG2 MET A 2 3.582 14.995 -10.453 1.00 0.00 H new ATOM 0 HG3 MET A 2 4.494 14.313 -11.786 1.00 0.00 H new ATOM 0 HE1 MET A 2 3.931 12.831 -7.522 1.00 0.00 H new ATOM 0 HE2 MET A 2 5.134 14.117 -7.781 1.00 0.00 H new ATOM 0 HE3 MET A 2 3.447 14.359 -8.294 1.00 0.00 H new ATOM 35 N ARG A 3 6.377 18.274 -9.576 1.00 0.00 N ATOM 36 CA ARG A 3 7.301 19.167 -8.962 1.00 0.00 C ATOM 37 C ARG A 3 7.992 18.469 -7.859 1.00 0.00 C ATOM 38 O ARG A 3 9.218 18.428 -7.788 1.00 0.00 O ATOM 39 CB ARG A 3 6.607 20.394 -8.403 1.00 0.00 C ATOM 40 CG ARG A 3 7.577 21.344 -7.712 1.00 0.00 C ATOM 41 CD ARG A 3 6.936 22.683 -7.382 1.00 0.00 C ATOM 42 NE ARG A 3 6.702 23.426 -8.657 1.00 0.00 N ATOM 43 CZ ARG A 3 6.097 24.651 -8.642 1.00 0.00 C ATOM 44 NH1 ARG A 3 5.709 25.209 -7.458 1.00 0.00 N ATOM 45 NH2 ARG A 3 5.886 25.317 -9.814 1.00 0.00 N ATOM 0 H ARG A 3 5.490 18.171 -9.083 1.00 0.00 H new ATOM 0 HA ARG A 3 8.011 19.490 -9.723 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.100 20.921 -9.211 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.840 20.083 -7.694 1.00 0.00 H new ATOM 0 HG2 ARG A 3 7.943 20.883 -6.795 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.443 21.506 -8.354 1.00 0.00 H new ATOM 0 HD2 ARG A 3 5.995 22.532 -6.854 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.583 23.260 -6.721 1.00 0.00 H new ATOM 0 HE ARG A 3 6.996 23.016 -9.544 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.871 24.711 -6.582 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.258 26.124 -7.449 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.180 24.900 -10.697 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.435 26.232 -9.807 1.00 0.00 H new ATOM 59 N LEU A 4 7.193 17.908 -6.969 1.00 0.00 N ATOM 60 CA LEU A 4 7.707 17.193 -5.853 1.00 0.00 C ATOM 61 C LEU A 4 8.350 15.960 -6.400 1.00 0.00 C ATOM 62 O LEU A 4 9.377 15.506 -5.908 1.00 0.00 O ATOM 63 CB LEU A 4 6.591 16.758 -4.883 1.00 0.00 C ATOM 64 CG LEU A 4 5.408 17.740 -4.792 1.00 0.00 C ATOM 65 CD1 LEU A 4 4.462 17.618 -6.008 1.00 0.00 C ATOM 66 CD2 LEU A 4 4.638 17.525 -3.477 1.00 0.00 C ATOM 0 H LEU A 4 6.175 17.944 -7.014 1.00 0.00 H new ATOM 0 HA LEU A 4 8.399 17.831 -5.302 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.215 15.783 -5.195 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.020 16.631 -3.889 1.00 0.00 H new ATOM 0 HG LEU A 4 5.815 18.751 -4.802 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.642 18.328 -5.903 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.015 17.834 -6.922 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.061 16.605 -6.057 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.804 18.225 -3.425 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.257 16.504 -3.441 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.306 17.693 -2.632 1.00 0.00 H new ATOM 78 N SER A 5 7.753 15.427 -7.481 1.00 0.00 N ATOM 79 CA SER A 5 8.248 14.219 -8.106 1.00 0.00 C ATOM 80 C SER A 5 8.162 13.089 -7.103 1.00 0.00 C ATOM 81 O SER A 5 7.068 12.665 -6.740 1.00 0.00 O ATOM 82 CB SER A 5 9.697 14.344 -8.636 1.00 0.00 C ATOM 83 OG SER A 5 10.030 13.223 -9.447 1.00 0.00 O ATOM 0 H SER A 5 6.928 15.825 -7.929 1.00 0.00 H new ATOM 0 HA SER A 5 7.625 14.023 -8.979 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.801 15.262 -9.214 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.392 14.414 -7.799 1.00 0.00 H new ATOM 0 HG SER A 5 10.948 13.318 -9.776 1.00 0.00 H new HETATM 89 N ORN A 6 9.325 12.557 -6.645 1.00 0.00 N HETATM 90 CA ORN A 6 9.315 11.487 -5.666 1.00 0.00 C HETATM 91 CB ORN A 6 10.287 10.335 -6.002 1.00 0.00 C HETATM 92 CG ORN A 6 9.869 9.004 -5.359 1.00 0.00 C HETATM 93 CD ORN A 6 11.068 8.119 -4.986 1.00 0.00 C HETATM 94 C ORN A 6 9.731 12.087 -4.351 1.00 0.00 C HETATM 95 O ORN A 6 10.016 11.365 -3.397 1.00 0.00 O HETATM 0 HG3 ORN A 6 9.281 9.207 -4.464 1.00 0.00 H new HETATM 0 HG2 ORN A 6 9.223 8.460 -6.048 1.00 0.00 H new HETATM 0 HB3 ORN A 6 10.338 10.212 -7.084 1.00 0.00 H new HETATM 0 HB2 ORN A 6 11.289 10.599 -5.663 1.00 0.00 H new HETATM 0 HA ORN A 6 8.313 11.058 -5.646 1.00 0.00 H new HETATM 0 H ORN A 6 9.938 12.498 -7.458 1.00 0.00 H new ATOM 104 N PHE A 7 9.703 13.451 -4.299 1.00 0.00 N ATOM 105 CA PHE A 7 10.059 14.265 -3.182 1.00 0.00 C ATOM 106 C PHE A 7 10.625 13.480 -2.047 1.00 0.00 C ATOM 107 O PHE A 7 11.766 13.019 -2.086 1.00 0.00 O ATOM 108 CB PHE A 7 8.851 15.108 -2.696 1.00 0.00 C ATOM 109 CG PHE A 7 7.498 14.488 -2.757 1.00 0.00 C ATOM 110 CD1 PHE A 7 6.709 14.454 -1.632 1.00 0.00 C ATOM 111 CD2 PHE A 7 6.979 14.031 -3.939 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.448 13.971 -1.695 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.710 13.557 -3.999 1.00 0.00 C ATOM 114 CZ PHE A 7 4.944 13.530 -2.871 1.00 0.00 C ATOM 0 H PHE A 7 9.409 14.008 -5.101 1.00 0.00 H new ATOM 0 HA PHE A 7 10.844 14.934 -3.535 1.00 0.00 H new ATOM 0 HB2 PHE A 7 9.040 15.397 -1.662 1.00 0.00 H new ATOM 0 HB3 PHE A 7 8.825 16.025 -3.284 1.00 0.00 H new ATOM 0 HD1 PHE A 7 7.099 14.815 -0.692 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.586 14.048 -4.832 1.00 0.00 H new ATOM 0 HE1 PHE A 7 4.840 13.937 -0.803 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.307 13.202 -4.936 1.00 0.00 H new ATOM 0 HZ PHE A 7 3.932 13.156 -2.916 1.00 0.00 H new ATOM 124 N PHE A 8 9.834 13.367 -0.988 1.00 0.00 N ATOM 125 CA PHE A 8 10.263 12.656 0.183 1.00 0.00 C ATOM 126 C PHE A 8 9.168 11.703 0.491 1.00 0.00 C ATOM 127 O PHE A 8 9.132 11.113 1.546 1.00 0.00 O ATOM 128 CB PHE A 8 10.480 13.601 1.386 1.00 0.00 C ATOM 129 CG PHE A 8 10.150 14.905 0.925 1.00 0.00 C ATOM 130 CD1 PHE A 8 8.856 15.282 0.917 1.00 0.00 C ATOM 131 CD2 PHE A 8 11.102 15.648 0.304 1.00 0.00 C ATOM 132 CE1 PHE A 8 8.496 16.394 0.275 1.00 0.00 C ATOM 133 CE2 PHE A 8 10.751 16.786 -0.305 1.00 0.00 C ATOM 134 CZ PHE A 8 9.435 17.146 -0.329 1.00 0.00 C ATOM 0 H PHE A 8 8.896 13.762 -0.927 1.00 0.00 H new ATOM 0 HA PHE A 8 11.217 12.161 0.002 1.00 0.00 H new ATOM 0 HB2 PHE A 8 9.849 13.313 2.227 1.00 0.00 H new ATOM 0 HB3 PHE A 8 11.512 13.560 1.733 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.114 14.686 1.428 1.00 0.00 H new ATOM 0 HD2 PHE A 8 12.132 15.323 0.302 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.458 16.689 0.240 1.00 0.00 H new ATOM 0 HE2 PHE A 8 11.498 17.411 -0.771 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.142 18.050 -0.842 1.00 0.00 H new ATOM 144 N ARG A 9 8.237 11.560 -0.474 1.00 0.00 N ATOM 145 CA ARG A 9 7.096 10.676 -0.339 1.00 0.00 C ATOM 146 C ARG A 9 7.587 9.281 -0.072 1.00 0.00 C ATOM 147 O ARG A 9 6.927 8.502 0.614 1.00 0.00 O ATOM 148 CB ARG A 9 6.237 10.637 -1.612 1.00 0.00 C ATOM 149 CG ARG A 9 4.878 9.974 -1.398 1.00 0.00 C ATOM 150 CD ARG A 9 3.969 10.107 -2.625 1.00 0.00 C ATOM 151 NE ARG A 9 2.650 9.476 -2.315 1.00 0.00 N ATOM 152 CZ ARG A 9 2.465 8.129 -2.467 1.00 0.00 C ATOM 153 NH1 ARG A 9 3.490 7.337 -2.897 1.00 0.00 N ATOM 154 NH2 ARG A 9 1.251 7.576 -2.185 1.00 0.00 N ATOM 0 H ARG A 9 8.269 12.060 -1.362 1.00 0.00 H new ATOM 0 HA ARG A 9 6.485 11.055 0.481 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.085 11.655 -1.972 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.778 10.100 -2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.023 8.918 -1.168 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.388 10.424 -0.535 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.834 11.157 -2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.426 9.623 -3.488 1.00 0.00 H new ATOM 0 HE ARG A 9 1.879 10.057 -1.986 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.399 7.749 -3.107 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.347 6.333 -3.009 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.484 8.166 -1.862 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.109 6.572 -2.297 1.00 0.00 H new ATOM 168 N ASN A 10 8.768 8.933 -0.631 1.00 0.00 N ATOM 169 CA ASN A 10 9.331 7.621 -0.425 1.00 0.00 C ATOM 170 C ASN A 10 9.605 7.452 1.053 1.00 0.00 C ATOM 171 O ASN A 10 9.678 6.331 1.554 1.00 0.00 O ATOM 172 CB ASN A 10 10.645 7.409 -1.203 1.00 0.00 C ATOM 173 CG ASN A 10 10.409 7.349 -2.711 1.00 0.00 C ATOM 174 OD1 ASN A 10 9.520 6.637 -3.177 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.217 8.126 -3.494 1.00 0.00 N ATOM 0 H ASN A 10 9.329 9.550 -1.219 1.00 0.00 H new ATOM 0 HA ASN A 10 8.615 6.886 -0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 10 11.337 8.220 -0.976 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.118 6.484 -0.872 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.942 8.701 -3.065 1.00 0.00 H new ATOM 181 N PHE A 11 9.772 8.582 1.779 1.00 0.00 N ATOM 182 CA PHE A 11 10.011 8.531 3.198 1.00 0.00 C ATOM 183 C PHE A 11 8.745 9.005 3.873 1.00 0.00 C ATOM 184 O PHE A 11 7.973 8.194 4.381 1.00 0.00 O ATOM 185 CB PHE A 11 11.184 9.424 3.653 1.00 0.00 C ATOM 186 CG PHE A 11 12.498 9.032 3.061 1.00 0.00 C ATOM 187 CD1 PHE A 11 12.975 9.663 1.931 1.00 0.00 C ATOM 188 CD2 PHE A 11 13.252 8.030 3.637 1.00 0.00 C ATOM 189 CE1 PHE A 11 14.185 9.300 1.389 1.00 0.00 C ATOM 190 CE2 PHE A 11 14.461 7.668 3.092 1.00 0.00 C ATOM 191 CZ PHE A 11 14.927 8.303 1.968 1.00 0.00 C ATOM 0 H PHE A 11 9.742 9.523 1.387 1.00 0.00 H new ATOM 0 HA PHE A 11 10.279 7.509 3.467 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.968 10.458 3.384 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.259 9.386 4.740 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.394 10.447 1.469 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.890 7.527 4.522 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.552 9.801 0.505 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.045 6.883 3.549 1.00 0.00 H new ATOM 0 HZ PHE A 11 15.877 8.018 1.540 1.00 0.00 H new ATOM 201 N ILE A 12 8.484 10.346 3.867 1.00 0.00 N ATOM 202 CA ILE A 12 7.301 10.871 4.478 1.00 0.00 C ATOM 203 C ILE A 12 6.972 12.127 3.827 1.00 0.00 C ATOM 204 O ILE A 12 7.799 12.997 3.562 1.00 0.00 O ATOM 205 CB ILE A 12 7.327 11.210 5.948 1.00 0.00 C ATOM 206 CG1 ILE A 12 8.198 10.249 6.747 1.00 0.00 C ATOM 207 CG2 ILE A 12 5.859 11.220 6.456 1.00 0.00 C ATOM 208 CD1 ILE A 12 9.680 10.633 6.705 1.00 0.00 C ATOM 0 H ILE A 12 9.091 11.047 3.442 1.00 0.00 H new ATOM 0 HA ILE A 12 6.597 10.047 4.365 1.00 0.00 H new ATOM 0 HB ILE A 12 7.779 12.192 6.090 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.859 10.231 7.783 1.00 0.00 H new ATOM 0 HG13 ILE A 12 8.076 9.240 6.354 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.843 11.463 7.519 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.288 11.967 5.905 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.414 10.237 6.302 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.258 9.917 7.289 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.029 10.624 5.672 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.809 11.631 7.123 1.00 0.00 H new ATOM 220 N LEU A 13 5.695 12.201 3.603 1.00 0.00 N ATOM 221 CA LEU A 13 5.088 13.338 3.066 1.00 0.00 C ATOM 222 C LEU A 13 3.644 13.064 3.089 1.00 0.00 C ATOM 223 O LEU A 13 2.964 12.954 2.070 1.00 0.00 O ATOM 224 CB LEU A 13 5.529 13.753 1.683 1.00 0.00 C ATOM 225 CG LEU A 13 5.406 15.278 1.562 1.00 0.00 C ATOM 226 CD1 LEU A 13 3.928 15.727 1.633 1.00 0.00 C ATOM 227 CD2 LEU A 13 6.251 15.953 2.660 1.00 0.00 C ATOM 0 H LEU A 13 5.045 11.440 3.801 1.00 0.00 H new ATOM 0 HA LEU A 13 5.389 14.192 3.673 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.559 13.442 1.506 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.914 13.264 0.928 1.00 0.00 H new ATOM 0 HG LEU A 13 5.787 15.587 0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.873 16.812 1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.369 15.268 0.818 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.499 15.418 2.587 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.163 17.036 2.573 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.893 15.637 3.640 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.296 15.664 2.545 1.00 0.00 H new ATOM 239 N GLN A 14 3.169 12.898 4.317 1.00 0.00 N ATOM 240 CA GLN A 14 1.789 12.672 4.538 1.00 0.00 C ATOM 241 C GLN A 14 1.201 14.028 4.763 1.00 0.00 C ATOM 242 O GLN A 14 1.131 14.832 3.835 1.00 0.00 O ATOM 243 CB GLN A 14 1.493 11.729 5.736 1.00 0.00 C ATOM 244 CG GLN A 14 1.032 10.348 5.268 1.00 0.00 C ATOM 245 CD GLN A 14 1.001 9.408 6.467 1.00 0.00 C ATOM 246 OE1 GLN A 14 1.363 9.784 7.579 1.00 0.00 O ATOM 247 NE2 GLN A 14 0.558 8.147 6.238 1.00 0.00 N ATOM 0 H GLN A 14 3.739 12.920 5.162 1.00 0.00 H new ATOM 0 HA GLN A 14 1.352 12.158 3.682 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.389 11.626 6.348 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.725 12.174 6.368 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.043 10.414 4.815 1.00 0.00 H new ATOM 0 HG3 GLN A 14 1.708 9.963 4.504 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.266 7.872 5.300 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.517 7.474 7.003 1.00 0.00 H new ATOM 256 N ARG A 15 0.805 14.343 6.008 1.00 0.00 N ATOM 257 CA ARG A 15 0.178 15.613 6.254 1.00 0.00 C ATOM 258 C ARG A 15 0.931 16.311 7.338 1.00 0.00 C ATOM 259 O ARG A 15 0.958 17.538 7.401 1.00 0.00 O ATOM 260 CB ARG A 15 -1.296 15.447 6.675 1.00 0.00 C ATOM 261 CG ARG A 15 -2.220 15.135 5.483 1.00 0.00 C ATOM 262 CD ARG A 15 -1.712 13.957 4.623 1.00 0.00 C ATOM 263 NE ARG A 15 -2.876 13.256 4.001 1.00 0.00 N ATOM 264 CZ ARG A 15 -3.485 13.766 2.886 1.00 0.00 C ATOM 265 NH1 ARG A 15 -3.034 14.926 2.325 1.00 0.00 N ATOM 266 NH2 ARG A 15 -4.541 13.105 2.331 1.00 0.00 N ATOM 0 H ARG A 15 0.912 13.742 6.826 1.00 0.00 H new ATOM 0 HA ARG A 15 0.195 16.196 5.333 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.372 14.645 7.409 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.636 16.360 7.164 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.218 14.904 5.854 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.310 16.023 4.857 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.038 14.322 3.848 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.142 13.262 5.240 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.220 12.388 4.412 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.240 15.417 2.737 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.491 15.302 1.494 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.874 12.235 2.747 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.998 13.481 1.500 1.00 0.00 H new ATOM 280 N LYS A 16 1.556 15.529 8.233 1.00 0.00 N ATOM 281 CA LYS A 16 2.331 16.096 9.304 1.00 0.00 C ATOM 282 C LYS A 16 3.525 16.749 8.690 1.00 0.00 C ATOM 283 O LYS A 16 3.974 17.811 9.111 1.00 0.00 O ATOM 284 CB LYS A 16 2.830 15.034 10.291 1.00 0.00 C ATOM 285 CG LYS A 16 3.549 15.620 11.506 1.00 0.00 C ATOM 286 CD LYS A 16 3.814 14.555 12.569 1.00 0.00 C ATOM 287 CE LYS A 16 4.687 13.421 12.034 1.00 0.00 C ATOM 288 NZ LYS A 16 4.947 12.424 13.096 1.00 0.00 N ATOM 0 H LYS A 16 1.529 14.509 8.221 1.00 0.00 H new ATOM 0 HA LYS A 16 1.701 16.794 9.855 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.982 14.440 10.632 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.506 14.355 9.771 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.493 16.064 11.192 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.947 16.421 11.935 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.302 15.014 13.429 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.866 14.148 12.920 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.193 12.941 11.189 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.631 13.823 11.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.542 11.660 12.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.438 12.883 13.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.045 12.028 13.429 1.00 0.00 H new ATOM 302 N LYS A 17 4.056 16.087 7.655 1.00 0.00 N ATOM 303 CA LYS A 17 5.227 16.573 6.985 1.00 0.00 C ATOM 304 C LYS A 17 4.767 17.480 5.836 1.00 0.00 C ATOM 305 O LYS A 17 3.842 17.065 5.086 1.00 0.00 O ATOM 306 CB LYS A 17 6.079 15.427 6.394 1.00 0.00 C ATOM 307 CG LYS A 17 6.980 14.764 7.444 1.00 0.00 C ATOM 308 CD LYS A 17 8.295 15.514 7.653 1.00 0.00 C ATOM 309 CE LYS A 17 8.124 16.721 8.571 1.00 0.00 C ATOM 310 NZ LYS A 17 9.378 17.003 9.302 1.00 0.00 N ATOM 311 OXT LYS A 17 5.343 18.593 5.693 1.00 0.00 O ATOM 0 H LYS A 17 3.681 15.217 7.278 1.00 0.00 H new ATOM 0 HA LYS A 17 5.843 17.106 7.709 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.420 14.676 5.959 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.696 15.817 5.585 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.445 14.707 8.392 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.195 13.740 7.137 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.035 14.837 8.079 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.682 15.844 6.689 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.835 17.593 7.984 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.318 16.533 9.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.241 17.827 9.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.637 16.177 9.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.139 17.203 8.622 1.00 0.00 H new TER 325 LYS A 17