USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 hydrogens (4 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 DPP H2 : A 6 DPP N : A 5 SER C :(H bumps) USER MOD NoAdj-H: A 6 DPP H : A 6 DPP N : A 5 SER C :(H bumps) USER MOD NoAdj-H: A 10 GLNHE22 : A 10 GLN NE2 : A 6 DPP CB :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -172:sc= 0 (180deg=-0.093) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0348 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0947) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.313 -7.213 0.086 1.00 0.00 N ATOM 2 CA GLU A 1 -10.903 -7.128 1.516 1.00 0.00 C ATOM 3 C GLU A 1 -11.147 -8.434 2.219 1.00 0.00 C ATOM 4 O GLU A 1 -10.354 -8.853 3.061 1.00 0.00 O ATOM 5 CB GLU A 1 -11.711 -6.026 2.231 1.00 0.00 C ATOM 6 CG GLU A 1 -11.181 -5.719 3.642 1.00 0.00 C ATOM 7 CD GLU A 1 -12.017 -4.601 4.247 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.233 -4.830 4.479 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.448 -3.504 4.490 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.013 -6.351 -0.413 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.865 -8.042 -0.355 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.347 -7.305 0.026 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.839 -6.894 1.547 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.685 -5.116 1.632 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.755 -6.333 2.299 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.234 -6.610 4.267 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.133 -5.424 3.596 1.00 0.00 H new ATOM 18 N MET A 2 -12.268 -9.108 1.883 1.00 0.00 N ATOM 19 CA MET A 2 -12.585 -10.364 2.510 1.00 0.00 C ATOM 20 C MET A 2 -12.988 -11.306 1.430 1.00 0.00 C ATOM 21 O MET A 2 -13.400 -10.890 0.349 1.00 0.00 O ATOM 22 CB MET A 2 -13.767 -10.294 3.488 1.00 0.00 C ATOM 23 CG MET A 2 -13.532 -9.312 4.640 1.00 0.00 C ATOM 24 SD MET A 2 -14.959 -9.185 5.760 1.00 0.00 S ATOM 25 CE MET A 2 -14.259 -7.836 6.754 1.00 0.00 C ATOM 0 H MET A 2 -12.946 -8.792 1.189 1.00 0.00 H new ATOM 0 HA MET A 2 -11.704 -10.671 3.073 1.00 0.00 H new ATOM 0 HB2 MET A 2 -14.665 -10.000 2.944 1.00 0.00 H new ATOM 0 HB3 MET A 2 -13.953 -11.287 3.897 1.00 0.00 H new ATOM 0 HG2 MET A 2 -12.657 -9.628 5.208 1.00 0.00 H new ATOM 0 HG3 MET A 2 -13.308 -8.327 4.231 1.00 0.00 H new ATOM 0 HE1 MET A 2 -14.962 -7.560 7.540 1.00 0.00 H new ATOM 0 HE2 MET A 2 -13.322 -8.164 7.205 1.00 0.00 H new ATOM 0 HE3 MET A 2 -14.071 -6.973 6.115 1.00 0.00 H new ATOM 35 N ARG A 3 -12.883 -12.617 1.715 1.00 0.00 N ATOM 36 CA ARG A 3 -13.269 -13.603 0.745 1.00 0.00 C ATOM 37 C ARG A 3 -14.338 -14.433 1.383 1.00 0.00 C ATOM 38 O ARG A 3 -14.652 -15.534 0.934 1.00 0.00 O ATOM 39 CB ARG A 3 -12.115 -14.540 0.310 1.00 0.00 C ATOM 40 CG ARG A 3 -10.746 -14.093 0.835 1.00 0.00 C ATOM 41 CD ARG A 3 -10.377 -14.773 2.159 1.00 0.00 C ATOM 42 NE ARG A 3 -9.834 -16.131 1.857 1.00 0.00 N ATOM 43 CZ ARG A 3 -9.508 -16.988 2.871 1.00 0.00 C ATOM 44 NH1 ARG A 3 -9.672 -16.605 4.169 1.00 0.00 N ATOM 45 NH2 ARG A 3 -9.017 -18.226 2.579 1.00 0.00 N ATOM 0 H ARG A 3 -12.538 -12.992 2.598 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.597 -13.084 -0.156 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.321 -15.550 0.665 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -12.083 -14.585 -0.779 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.983 -14.317 0.090 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.748 -13.012 0.973 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.637 -14.180 2.697 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.253 -14.850 2.803 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.705 -16.421 0.888 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.038 -15.678 4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -9.428 -17.246 4.924 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.894 -18.510 1.607 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -8.773 -18.868 3.333 1.00 0.00 H new ATOM 59 N LEU A 4 -14.929 -13.891 2.458 1.00 0.00 N ATOM 60 CA LEU A 4 -15.956 -14.593 3.172 1.00 0.00 C ATOM 61 C LEU A 4 -17.290 -14.170 2.656 1.00 0.00 C ATOM 62 O LEU A 4 -17.421 -13.191 1.923 1.00 0.00 O ATOM 63 CB LEU A 4 -15.910 -14.351 4.686 1.00 0.00 C ATOM 64 CG LEU A 4 -14.774 -15.142 5.335 1.00 0.00 C ATOM 65 CD1 LEU A 4 -14.558 -14.724 6.798 1.00 0.00 C ATOM 66 CD2 LEU A 4 -15.029 -16.653 5.194 1.00 0.00 C ATOM 0 H LEU A 4 -14.701 -12.971 2.835 1.00 0.00 H new ATOM 0 HA LEU A 4 -15.786 -15.657 3.008 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -15.776 -13.287 4.884 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -16.861 -14.641 5.133 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.848 -14.910 4.809 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.743 -15.307 7.227 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -14.307 -13.664 6.840 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.471 -14.904 7.366 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.213 -17.205 5.660 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -15.968 -16.911 5.684 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -15.087 -16.915 4.138 1.00 0.00 H new ATOM 78 N SER A 5 -18.323 -14.932 3.058 1.00 0.00 N ATOM 79 CA SER A 5 -19.658 -14.664 2.617 1.00 0.00 C ATOM 80 C SER A 5 -20.507 -14.510 3.840 1.00 0.00 C ATOM 81 O SER A 5 -20.002 -14.135 4.896 1.00 0.00 O ATOM 82 CB SER A 5 -20.208 -15.815 1.759 1.00 0.00 C ATOM 83 OG SER A 5 -21.330 -15.386 0.995 1.00 0.00 O ATOM 0 H SER A 5 -18.235 -15.731 3.686 1.00 0.00 H new ATOM 0 HA SER A 5 -19.666 -13.763 2.004 1.00 0.00 H new ATOM 0 HB2 SER A 5 -19.428 -16.182 1.092 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.497 -16.647 2.401 1.00 0.00 H new ATOM 0 HG SER A 5 -21.663 -16.133 0.455 1.00 0.00 H new HETATM 89 N DPP A 6 -21.831 -14.814 3.733 1.00 0.00 N HETATM 90 CA DPP A 6 -22.708 -14.663 4.873 1.00 0.00 C HETATM 91 C DPP A 6 -22.478 -15.799 5.832 1.00 0.00 C HETATM 92 O DPP A 6 -23.368 -16.602 6.114 1.00 0.00 O HETATM 93 CB DPP A 6 -24.220 -14.612 4.529 1.00 0.00 C HETATM 0 HA DPP A 6 -22.456 -13.696 5.309 1.00 0.00 H new ATOM 98 N PHE A 7 -21.242 -15.894 6.336 1.00 0.00 N ATOM 99 CA PHE A 7 -20.926 -16.870 7.325 1.00 0.00 C ATOM 100 C PHE A 7 -20.999 -16.103 8.590 1.00 0.00 C ATOM 101 O PHE A 7 -22.032 -15.998 9.213 1.00 0.00 O ATOM 102 CB PHE A 7 -19.481 -17.495 7.219 1.00 0.00 C ATOM 103 CG PHE A 7 -18.799 -17.695 8.565 1.00 0.00 C ATOM 104 CD1 PHE A 7 -19.524 -18.140 9.664 1.00 0.00 C ATOM 105 CD2 PHE A 7 -17.496 -17.287 8.754 1.00 0.00 C ATOM 106 CE1 PHE A 7 -18.956 -18.186 10.913 1.00 0.00 C ATOM 107 CE2 PHE A 7 -16.921 -17.357 10.009 1.00 0.00 C ATOM 108 CZ PHE A 7 -17.652 -17.804 11.084 1.00 0.00 C ATOM 0 H PHE A 7 -20.462 -15.297 6.061 1.00 0.00 H new ATOM 0 HA PHE A 7 -21.604 -17.718 7.227 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.547 -18.456 6.709 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -18.860 -16.848 6.600 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -20.549 -18.454 9.534 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -16.923 -16.912 7.919 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -19.536 -18.523 11.759 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -15.892 -17.059 10.146 1.00 0.00 H new ATOM 0 HZ PHE A 7 -17.198 -17.854 12.063 1.00 0.00 H new ATOM 118 N PHE A 8 -19.877 -15.451 8.890 1.00 0.00 N ATOM 119 CA PHE A 8 -19.680 -14.771 10.106 1.00 0.00 C ATOM 120 C PHE A 8 -20.592 -13.618 10.217 1.00 0.00 C ATOM 121 O PHE A 8 -21.311 -13.547 11.197 1.00 0.00 O ATOM 122 CB PHE A 8 -18.190 -14.394 10.252 1.00 0.00 C ATOM 123 CG PHE A 8 -17.807 -13.232 9.499 1.00 0.00 C ATOM 124 CD1 PHE A 8 -17.447 -12.103 10.151 1.00 0.00 C ATOM 125 CD2 PHE A 8 -17.874 -13.262 8.142 1.00 0.00 C ATOM 126 CE1 PHE A 8 -17.156 -11.000 9.468 1.00 0.00 C ATOM 127 CE2 PHE A 8 -17.573 -12.168 7.433 1.00 0.00 C ATOM 128 CZ PHE A 8 -17.214 -11.015 8.096 1.00 0.00 C ATOM 0 H PHE A 8 -19.078 -15.398 8.258 1.00 0.00 H new ATOM 0 HA PHE A 8 -19.929 -15.425 10.942 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -17.971 -14.221 11.306 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -17.579 -15.239 9.934 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -17.396 -12.097 11.230 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -18.170 -14.169 7.636 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -16.875 -10.097 9.990 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -17.611 -12.189 6.354 1.00 0.00 H new ATOM 0 HZ PHE A 8 -16.978 -10.122 7.536 1.00 0.00 H new ATOM 138 N ARG A 9 -20.720 -12.753 9.208 1.00 0.00 N ATOM 139 CA ARG A 9 -21.566 -11.606 9.406 1.00 0.00 C ATOM 140 C ARG A 9 -22.995 -12.022 9.642 1.00 0.00 C ATOM 141 O ARG A 9 -23.864 -11.179 9.841 1.00 0.00 O ATOM 142 CB ARG A 9 -21.535 -10.571 8.268 1.00 0.00 C ATOM 143 CG ARG A 9 -21.615 -11.205 6.885 1.00 0.00 C ATOM 144 CD ARG A 9 -20.252 -11.261 6.209 1.00 0.00 C ATOM 145 NE ARG A 9 -20.443 -11.046 4.742 1.00 0.00 N ATOM 146 CZ ARG A 9 -19.396 -10.664 3.948 1.00 0.00 C ATOM 147 NH1 ARG A 9 -18.168 -10.432 4.492 1.00 0.00 N ATOM 148 NH2 ARG A 9 -19.587 -10.505 2.607 1.00 0.00 N ATOM 0 H ARG A 9 -20.269 -12.828 8.296 1.00 0.00 H new ATOM 0 HA ARG A 9 -21.150 -11.117 10.287 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -22.367 -9.877 8.392 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -20.618 -9.986 8.341 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -22.020 -12.213 6.970 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -22.306 -10.635 6.263 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -19.593 -10.497 6.621 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -19.777 -12.225 6.392 1.00 0.00 H new ATOM 0 HE ARG A 9 -21.365 -11.186 4.328 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -18.026 -10.543 5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.391 -10.148 3.895 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -20.507 -10.671 2.200 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.809 -10.220 2.011 1.00 0.00 H new ATOM 162 N GLN A 10 -23.292 -13.330 9.602 1.00 0.00 N ATOM 163 CA GLN A 10 -24.619 -13.757 9.896 1.00 0.00 C ATOM 164 C GLN A 10 -24.526 -14.987 10.726 1.00 0.00 C ATOM 165 O GLN A 10 -25.469 -15.769 10.833 1.00 0.00 O ATOM 166 CB GLN A 10 -25.439 -14.063 8.645 1.00 0.00 C ATOM 167 CG GLN A 10 -25.573 -12.842 7.729 1.00 0.00 C ATOM 168 CD GLN A 10 -24.859 -13.071 6.388 1.00 0.00 C ATOM 169 OE1 GLN A 10 -24.245 -12.151 5.853 1.00 0.00 O ATOM 170 NE2 GLN A 10 -24.966 -14.304 5.804 1.00 0.00 N ATOM 0 H GLN A 10 -22.633 -14.074 9.373 1.00 0.00 H new ATOM 0 HA GLN A 10 -25.128 -12.946 10.417 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -24.969 -14.878 8.095 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -26.431 -14.406 8.938 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -26.628 -12.632 7.551 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -25.152 -11.966 8.223 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -25.483 -15.048 6.274 1.00 0.00 H new ATOM 178 N PHE A 11 -23.358 -15.168 11.329 1.00 0.00 N ATOM 179 CA PHE A 11 -23.125 -16.294 12.177 1.00 0.00 C ATOM 180 C PHE A 11 -22.653 -15.766 13.469 1.00 0.00 C ATOM 181 O PHE A 11 -23.244 -16.028 14.495 1.00 0.00 O ATOM 182 CB PHE A 11 -22.073 -17.261 11.646 1.00 0.00 C ATOM 183 CG PHE A 11 -21.810 -18.392 12.549 1.00 0.00 C ATOM 184 CD1 PHE A 11 -22.301 -19.634 12.260 1.00 0.00 C ATOM 185 CD2 PHE A 11 -21.054 -18.196 13.678 1.00 0.00 C ATOM 186 CE1 PHE A 11 -22.047 -20.689 13.100 1.00 0.00 C ATOM 187 CE2 PHE A 11 -20.795 -19.247 14.524 1.00 0.00 C ATOM 188 CZ PHE A 11 -21.295 -20.496 14.235 1.00 0.00 C ATOM 0 H PHE A 11 -22.563 -14.536 11.236 1.00 0.00 H new ATOM 0 HA PHE A 11 -24.056 -16.857 12.248 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -22.399 -17.646 10.679 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -21.144 -16.718 11.476 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -22.891 -19.786 11.368 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -20.662 -17.215 13.901 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -22.437 -21.669 12.870 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -20.201 -19.093 15.413 1.00 0.00 H new ATOM 0 HZ PHE A 11 -21.097 -21.324 14.899 1.00 0.00 H new ATOM 198 N ILE A 12 -21.585 -14.955 13.435 1.00 0.00 N ATOM 199 CA ILE A 12 -21.048 -14.415 14.660 1.00 0.00 C ATOM 200 C ILE A 12 -21.909 -13.288 15.004 1.00 0.00 C ATOM 201 O ILE A 12 -21.919 -12.761 16.115 1.00 0.00 O ATOM 202 CB ILE A 12 -19.652 -13.832 14.579 1.00 0.00 C ATOM 203 CG1 ILE A 12 -19.120 -13.750 13.181 1.00 0.00 C ATOM 204 CG2 ILE A 12 -18.712 -14.611 15.504 1.00 0.00 C ATOM 205 CD1 ILE A 12 -19.509 -12.416 12.596 1.00 0.00 C ATOM 0 H ILE A 12 -21.096 -14.673 12.586 1.00 0.00 H new ATOM 0 HA ILE A 12 -21.005 -15.244 15.366 1.00 0.00 H new ATOM 0 HB ILE A 12 -19.710 -12.798 14.919 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -18.036 -13.861 13.182 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -19.523 -14.561 12.575 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -17.709 -14.189 15.443 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -19.073 -14.543 16.530 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -18.685 -15.657 15.198 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -19.129 -12.341 11.577 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -20.595 -12.326 12.585 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -19.085 -11.615 13.202 1.00 0.00 H new ATOM 217 N LEU A 13 -22.660 -12.927 14.005 1.00 0.00 N ATOM 218 CA LEU A 13 -23.478 -11.814 14.055 1.00 0.00 C ATOM 219 C LEU A 13 -24.882 -12.255 14.306 1.00 0.00 C ATOM 220 O LEU A 13 -25.807 -11.448 14.381 1.00 0.00 O ATOM 221 CB LEU A 13 -23.273 -11.127 12.740 1.00 0.00 C ATOM 222 CG LEU A 13 -22.445 -9.839 12.891 1.00 0.00 C ATOM 223 CD1 LEU A 13 -21.140 -10.111 13.671 1.00 0.00 C ATOM 224 CD2 LEU A 13 -22.143 -9.200 11.526 1.00 0.00 C ATOM 0 H LEU A 13 -22.701 -13.433 13.120 1.00 0.00 H new ATOM 0 HA LEU A 13 -23.249 -11.119 14.863 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -22.769 -11.804 12.051 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -24.241 -10.887 12.300 1.00 0.00 H new ATOM 0 HG LEU A 13 -23.043 -9.129 13.463 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -20.572 -9.185 13.764 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -21.382 -10.490 14.664 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -20.544 -10.850 13.136 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -21.557 -8.293 11.671 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -21.579 -9.902 10.912 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -23.079 -8.951 11.026 1.00 0.00 H new ATOM 236 N GLN A 14 -25.048 -13.580 14.454 1.00 0.00 N ATOM 237 CA GLN A 14 -26.324 -14.146 14.768 1.00 0.00 C ATOM 238 C GLN A 14 -26.002 -15.347 15.576 1.00 0.00 C ATOM 239 O GLN A 14 -26.636 -16.399 15.488 1.00 0.00 O ATOM 240 CB GLN A 14 -27.170 -14.557 13.549 1.00 0.00 C ATOM 241 CG GLN A 14 -27.637 -13.344 12.737 1.00 0.00 C ATOM 242 CD GLN A 14 -28.513 -13.828 11.589 1.00 0.00 C ATOM 243 OE1 GLN A 14 -29.308 -14.750 11.741 1.00 0.00 O ATOM 244 NE2 GLN A 14 -28.378 -13.180 10.406 1.00 0.00 N ATOM 0 H GLN A 14 -24.297 -14.263 14.356 1.00 0.00 H new ATOM 0 HA GLN A 14 -26.936 -13.401 15.278 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -26.586 -15.218 12.909 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -28.038 -15.124 13.885 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -28.195 -12.656 13.373 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -26.778 -12.795 12.351 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -27.707 -12.417 10.316 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -28.948 -13.455 9.606 1.00 0.00 H new ATOM 253 N ARG A 15 -24.973 -15.167 16.412 1.00 0.00 N ATOM 254 CA ARG A 15 -24.480 -16.215 17.243 1.00 0.00 C ATOM 255 C ARG A 15 -25.252 -16.186 18.528 1.00 0.00 C ATOM 256 O ARG A 15 -24.872 -15.522 19.491 1.00 0.00 O ATOM 257 CB ARG A 15 -22.982 -16.022 17.523 1.00 0.00 C ATOM 258 CG ARG A 15 -22.128 -17.200 17.026 1.00 0.00 C ATOM 259 CD ARG A 15 -20.662 -17.041 17.415 1.00 0.00 C ATOM 260 NE ARG A 15 -20.313 -18.075 18.434 1.00 0.00 N ATOM 261 CZ ARG A 15 -19.017 -18.237 18.837 1.00 0.00 C ATOM 262 NH1 ARG A 15 -18.034 -17.446 18.318 1.00 0.00 N ATOM 263 NH2 ARG A 15 -18.708 -19.193 19.760 1.00 0.00 N ATOM 0 H ARG A 15 -24.475 -14.283 16.514 1.00 0.00 H new ATOM 0 HA ARG A 15 -24.605 -17.176 16.745 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -22.642 -15.104 17.043 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -22.830 -15.896 18.595 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -22.515 -18.130 17.441 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -22.210 -17.276 15.942 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -20.026 -17.149 16.536 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -20.485 -16.043 17.816 1.00 0.00 H new ATOM 0 HE ARG A 15 -21.045 -18.663 18.831 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -18.265 -16.732 17.628 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -17.068 -17.569 18.620 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -19.443 -19.784 20.147 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -17.742 -19.316 20.063 1.00 0.00 H new ATOM 277 N LYS A 16 -26.379 -16.923 18.554 1.00 0.00 N ATOM 278 CA LYS A 16 -27.204 -16.974 19.735 1.00 0.00 C ATOM 279 C LYS A 16 -26.759 -18.151 20.544 1.00 0.00 C ATOM 280 O LYS A 16 -27.315 -18.438 21.601 1.00 0.00 O ATOM 281 CB LYS A 16 -28.692 -17.155 19.405 1.00 0.00 C ATOM 282 CG LYS A 16 -29.217 -16.010 18.546 1.00 0.00 C ATOM 283 CD LYS A 16 -30.702 -16.157 18.207 1.00 0.00 C ATOM 284 CE LYS A 16 -31.219 -15.009 17.339 1.00 0.00 C ATOM 285 NZ LYS A 16 -32.652 -15.202 17.033 1.00 0.00 N ATOM 0 H LYS A 16 -26.721 -17.479 17.770 1.00 0.00 H new ATOM 0 HA LYS A 16 -27.096 -16.031 20.270 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -28.837 -18.100 18.882 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -29.267 -17.211 20.330 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -29.060 -15.067 19.070 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -28.641 -15.961 17.622 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -30.861 -17.102 17.687 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -31.280 -16.200 19.130 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -31.075 -14.060 17.856 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -30.646 -14.958 16.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -32.990 -14.415 16.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -32.780 -16.098 16.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -33.196 -15.229 17.919 1.00 0.00 H new ATOM 299 N LYS A 17 -25.745 -18.873 20.024 1.00 0.00 N ATOM 300 CA LYS A 17 -25.209 -20.035 20.704 1.00 0.00 C ATOM 301 C LYS A 17 -26.298 -21.124 20.712 1.00 0.00 C ATOM 302 O LYS A 17 -26.568 -21.692 19.619 1.00 0.00 O ATOM 303 CB LYS A 17 -24.754 -19.756 22.162 1.00 0.00 C ATOM 304 CG LYS A 17 -23.252 -19.484 22.269 1.00 0.00 C ATOM 305 CD LYS A 17 -22.846 -18.161 21.614 1.00 0.00 C ATOM 306 CE LYS A 17 -21.388 -17.793 21.893 1.00 0.00 C ATOM 307 NZ LYS A 17 -21.044 -16.519 21.227 1.00 0.00 N ATOM 308 OXT LYS A 17 -26.864 -21.405 21.806 1.00 0.00 O ATOM 0 H LYS A 17 -25.292 -18.659 19.135 1.00 0.00 H new ATOM 0 HA LYS A 17 -24.316 -20.348 20.163 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -25.303 -18.899 22.552 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -25.010 -20.611 22.788 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -22.963 -19.469 23.320 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -22.704 -20.301 21.800 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -23.000 -18.230 20.537 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -23.495 -17.365 21.979 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -21.227 -17.704 22.967 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -20.731 -18.586 21.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -20.019 -16.357 21.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -21.322 -16.565 20.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -21.549 -15.737 21.691 1.00 0.00 H new TER 322 LYS A 17