USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 165 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 ALA N :NH3+ 173:sc= 0 (180deg=-0.0503) USER MOD Single : A 2 MET CE :methyl -156:sc= -0.102 (180deg=-0.826) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -1.43 K(o=-1.4,f=-3.2) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= -0.0104 (180deg=-0.166) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 27.487 1.759 37.496 1.00 0.00 N ATOM 2 CA ALA A 1 26.890 3.014 36.965 1.00 0.00 C ATOM 3 C ALA A 1 27.638 3.488 35.749 1.00 0.00 C ATOM 4 O ALA A 1 27.877 4.683 35.578 1.00 0.00 O ATOM 5 CB ALA A 1 26.944 4.114 38.039 1.00 0.00 C ATOM 0 H1 ALA A 1 27.033 1.514 38.399 1.00 0.00 H new ATOM 0 H2 ALA A 1 27.339 0.988 36.814 1.00 0.00 H new ATOM 0 H3 ALA A 1 28.507 1.896 37.647 1.00 0.00 H new ATOM 0 HA ALA A 1 25.855 2.807 36.692 1.00 0.00 H new ATOM 0 HB1 ALA A 1 26.505 5.030 37.644 1.00 0.00 H new ATOM 0 HB2 ALA A 1 26.384 3.793 38.917 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.981 4.299 38.318 1.00 0.00 H new ATOM 13 N MET A 2 28.016 2.542 34.861 1.00 0.00 N ATOM 14 CA MET A 2 28.739 2.898 33.667 1.00 0.00 C ATOM 15 C MET A 2 28.056 2.264 32.518 1.00 0.00 C ATOM 16 O MET A 2 27.279 1.320 32.654 1.00 0.00 O ATOM 17 CB MET A 2 30.207 2.438 33.640 1.00 0.00 C ATOM 18 CG MET A 2 31.055 3.062 34.754 1.00 0.00 C ATOM 19 SD MET A 2 31.137 4.878 34.659 1.00 0.00 S ATOM 20 CE MET A 2 32.154 4.924 33.155 1.00 0.00 C ATOM 0 H MET A 2 27.826 1.545 34.965 1.00 0.00 H new ATOM 0 HA MET A 2 28.750 3.987 33.628 1.00 0.00 H new ATOM 0 HB2 MET A 2 30.243 1.352 33.730 1.00 0.00 H new ATOM 0 HB3 MET A 2 30.643 2.693 32.674 1.00 0.00 H new ATOM 0 HG2 MET A 2 30.643 2.773 35.721 1.00 0.00 H new ATOM 0 HG3 MET A 2 32.065 2.656 34.704 1.00 0.00 H new ATOM 0 HE1 MET A 2 32.697 5.868 33.112 1.00 0.00 H new ATOM 0 HE2 MET A 2 32.864 4.097 33.171 1.00 0.00 H new ATOM 0 HE3 MET A 2 31.512 4.834 32.279 1.00 0.00 H new ATOM 30 N ARG A 3 28.385 2.797 31.343 1.00 0.00 N ATOM 31 CA ARG A 3 27.808 2.372 30.125 1.00 0.00 C ATOM 32 C ARG A 3 28.327 3.342 29.150 1.00 0.00 C ATOM 33 O ARG A 3 28.630 3.041 27.998 1.00 0.00 O ATOM 34 CB ARG A 3 26.295 2.555 30.109 1.00 0.00 C ATOM 35 CG ARG A 3 25.736 2.543 28.696 1.00 0.00 C ATOM 36 CD ARG A 3 24.205 2.497 28.659 1.00 0.00 C ATOM 37 NE ARG A 3 23.761 1.152 29.131 1.00 0.00 N ATOM 38 CZ ARG A 3 22.430 0.865 29.242 1.00 0.00 C ATOM 39 NH1 ARG A 3 21.497 1.806 28.916 1.00 0.00 N ATOM 40 NH2 ARG A 3 22.035 -0.365 29.680 1.00 0.00 N ATOM 0 H ARG A 3 29.071 3.544 31.237 1.00 0.00 H new ATOM 0 HA ARG A 3 28.033 1.321 29.942 1.00 0.00 H new ATOM 0 HB2 ARG A 3 25.827 1.761 30.691 1.00 0.00 H new ATOM 0 HB3 ARG A 3 26.039 3.498 30.593 1.00 0.00 H new ATOM 0 HG2 ARG A 3 26.080 3.432 28.167 1.00 0.00 H new ATOM 0 HG3 ARG A 3 26.133 1.680 28.161 1.00 0.00 H new ATOM 0 HD2 ARG A 3 23.787 3.278 29.294 1.00 0.00 H new ATOM 0 HD3 ARG A 3 23.845 2.681 27.647 1.00 0.00 H new ATOM 0 HE ARG A 3 24.455 0.444 29.372 1.00 0.00 H new ATOM 0 HH11 ARG A 3 21.793 2.726 28.589 1.00 0.00 H new ATOM 0 HH12 ARG A 3 20.504 1.590 29.000 1.00 0.00 H new ATOM 0 HH21 ARG A 3 22.733 -1.068 29.924 1.00 0.00 H new ATOM 0 HH22 ARG A 3 21.042 -0.582 29.764 1.00 0.00 H new ATOM 54 N LEU A 4 28.408 4.564 29.688 1.00 0.00 N ATOM 55 CA LEU A 4 28.817 5.735 29.006 1.00 0.00 C ATOM 56 C LEU A 4 30.085 5.469 28.219 1.00 0.00 C ATOM 57 O LEU A 4 31.202 5.572 28.724 1.00 0.00 O ATOM 58 CB LEU A 4 29.056 6.916 29.994 1.00 0.00 C ATOM 59 CG LEU A 4 27.764 7.489 30.635 1.00 0.00 C ATOM 60 CD1 LEU A 4 27.788 9.037 30.646 1.00 0.00 C ATOM 61 CD2 LEU A 4 26.474 6.956 29.972 1.00 0.00 C ATOM 0 H LEU A 4 28.171 4.741 30.664 1.00 0.00 H new ATOM 0 HA LEU A 4 28.015 6.015 28.323 1.00 0.00 H new ATOM 0 HB2 LEU A 4 29.722 6.580 30.788 1.00 0.00 H new ATOM 0 HB3 LEU A 4 29.570 7.718 29.464 1.00 0.00 H new ATOM 0 HG LEU A 4 27.748 7.136 31.666 1.00 0.00 H new ATOM 0 HD11 LEU A 4 26.871 9.412 31.100 1.00 0.00 H new ATOM 0 HD12 LEU A 4 28.646 9.383 31.222 1.00 0.00 H new ATOM 0 HD13 LEU A 4 27.864 9.407 29.624 1.00 0.00 H new ATOM 0 HD21 LEU A 4 25.605 7.393 30.464 1.00 0.00 H new ATOM 0 HD22 LEU A 4 26.468 7.228 28.916 1.00 0.00 H new ATOM 0 HD23 LEU A 4 26.438 5.871 30.067 1.00 0.00 H new ATOM 73 N SER A 5 29.881 5.121 26.933 1.00 0.00 N ATOM 74 CA SER A 5 30.978 4.840 26.006 1.00 0.00 C ATOM 75 C SER A 5 30.954 5.923 24.955 1.00 0.00 C ATOM 76 O SER A 5 29.894 6.249 24.446 1.00 0.00 O ATOM 77 CB SER A 5 30.845 3.472 25.299 1.00 0.00 C ATOM 78 OG SER A 5 29.648 3.418 24.528 1.00 0.00 O ATOM 0 H SER A 5 28.954 5.029 26.517 1.00 0.00 H new ATOM 0 HA SER A 5 31.908 4.813 26.574 1.00 0.00 H new ATOM 0 HB2 SER A 5 31.707 3.305 24.653 1.00 0.00 H new ATOM 0 HB3 SER A 5 30.843 2.673 26.040 1.00 0.00 H new ATOM 0 HG SER A 5 29.582 2.545 24.087 1.00 0.00 H new HETATM 84 N DPP A 6 32.166 6.434 24.560 1.00 0.00 N HETATM 85 CA DPP A 6 32.290 7.564 23.624 1.00 0.00 C HETATM 86 C DPP A 6 31.895 8.752 24.424 1.00 0.00 C HETATM 87 O DPP A 6 31.879 9.869 23.921 1.00 0.00 O HETATM 88 CB DPP A 6 31.415 7.518 22.284 1.00 0.00 C HETATM 0 HA DPP A 6 33.310 7.560 23.240 1.00 0.00 H new ATOM 93 N PHE A 7 31.687 8.556 25.754 1.00 0.00 N ATOM 94 CA PHE A 7 31.158 9.626 26.509 1.00 0.00 C ATOM 95 C PHE A 7 31.895 10.858 26.467 1.00 0.00 C ATOM 96 O PHE A 7 33.120 10.983 26.488 1.00 0.00 O ATOM 97 CB PHE A 7 30.669 9.421 27.916 1.00 0.00 C ATOM 98 CG PHE A 7 29.226 9.587 27.849 1.00 0.00 C ATOM 99 CD1 PHE A 7 28.422 8.533 27.605 1.00 0.00 C ATOM 100 CD2 PHE A 7 28.691 10.840 27.945 1.00 0.00 C ATOM 101 CE1 PHE A 7 27.105 8.722 27.481 1.00 0.00 C ATOM 102 CE2 PHE A 7 27.387 11.020 27.815 1.00 0.00 C ATOM 103 CZ PHE A 7 26.604 9.965 27.588 1.00 0.00 C ATOM 0 H PHE A 7 31.879 7.696 26.268 1.00 0.00 H new ATOM 0 HA PHE A 7 30.250 9.684 25.909 1.00 0.00 H new ATOM 0 HB2 PHE A 7 30.934 8.430 28.284 1.00 0.00 H new ATOM 0 HB3 PHE A 7 31.117 10.144 28.597 1.00 0.00 H new ATOM 0 HD1 PHE A 7 28.840 7.542 27.510 1.00 0.00 H new ATOM 0 HD2 PHE A 7 29.335 11.687 28.128 1.00 0.00 H new ATOM 0 HE1 PHE A 7 26.449 7.884 27.297 1.00 0.00 H new ATOM 0 HE2 PHE A 7 26.962 12.010 27.892 1.00 0.00 H new ATOM 0 HZ PHE A 7 25.539 10.113 27.487 1.00 0.00 H new ATOM 113 N PHE A 8 30.988 11.788 26.427 1.00 0.00 N ATOM 114 CA PHE A 8 31.195 13.126 26.438 1.00 0.00 C ATOM 115 C PHE A 8 31.429 13.689 25.140 1.00 0.00 C ATOM 116 O PHE A 8 32.106 13.191 24.246 1.00 0.00 O ATOM 117 CB PHE A 8 32.143 13.647 27.528 1.00 0.00 C ATOM 118 CG PHE A 8 31.241 13.749 28.610 1.00 0.00 C ATOM 119 CD1 PHE A 8 30.963 12.673 29.381 1.00 0.00 C ATOM 120 CD2 PHE A 8 30.431 14.817 28.573 1.00 0.00 C ATOM 121 CE1 PHE A 8 29.846 12.665 30.125 1.00 0.00 C ATOM 122 CE2 PHE A 8 29.351 14.862 29.330 1.00 0.00 C ATOM 123 CZ PHE A 8 29.024 13.769 30.106 1.00 0.00 C ATOM 0 H PHE A 8 29.996 11.557 26.382 1.00 0.00 H new ATOM 0 HA PHE A 8 30.229 13.521 26.751 1.00 0.00 H new ATOM 0 HB2 PHE A 8 32.962 12.958 27.732 1.00 0.00 H new ATOM 0 HB3 PHE A 8 32.591 14.606 27.267 1.00 0.00 H new ATOM 0 HD1 PHE A 8 31.634 11.827 29.398 1.00 0.00 H new ATOM 0 HD2 PHE A 8 30.664 15.645 27.920 1.00 0.00 H new ATOM 0 HE1 PHE A 8 29.596 11.806 30.729 1.00 0.00 H new ATOM 0 HE2 PHE A 8 28.730 15.745 29.342 1.00 0.00 H new ATOM 0 HZ PHE A 8 28.122 13.780 30.699 1.00 0.00 H new ATOM 133 N ARG A 9 30.697 14.767 25.084 1.00 0.00 N ATOM 134 CA ARG A 9 30.582 15.624 24.012 1.00 0.00 C ATOM 135 C ARG A 9 30.085 14.851 22.881 1.00 0.00 C ATOM 136 O ARG A 9 30.601 14.921 21.768 1.00 0.00 O ATOM 137 CB ARG A 9 31.834 16.440 23.659 1.00 0.00 C ATOM 138 CG ARG A 9 32.493 17.047 24.909 1.00 0.00 C ATOM 139 CD ARG A 9 33.928 16.569 25.077 1.00 0.00 C ATOM 140 NE ARG A 9 33.888 15.088 24.998 1.00 0.00 N ATOM 141 CZ ARG A 9 35.025 14.348 25.160 1.00 0.00 C ATOM 142 NH1 ARG A 9 36.216 14.968 25.407 1.00 0.00 N ATOM 143 NH2 ARG A 9 34.966 12.988 25.075 1.00 0.00 N ATOM 0 H ARG A 9 30.128 15.065 25.876 1.00 0.00 H new ATOM 0 HA ARG A 9 29.879 16.407 24.299 1.00 0.00 H new ATOM 0 HB2 ARG A 9 32.551 15.800 23.145 1.00 0.00 H new ATOM 0 HB3 ARG A 9 31.564 17.238 22.967 1.00 0.00 H new ATOM 0 HG2 ARG A 9 32.478 18.134 24.837 1.00 0.00 H new ATOM 0 HG3 ARG A 9 31.914 16.778 25.793 1.00 0.00 H new ATOM 0 HD2 ARG A 9 34.569 16.982 24.298 1.00 0.00 H new ATOM 0 HD3 ARG A 9 34.337 16.896 26.033 1.00 0.00 H new ATOM 0 HE ARG A 9 33.001 14.617 24.821 1.00 0.00 H new ATOM 0 HH11 ARG A 9 36.258 15.985 25.471 1.00 0.00 H new ATOM 0 HH12 ARG A 9 37.064 14.414 25.528 1.00 0.00 H new ATOM 0 HH21 ARG A 9 34.075 12.527 24.891 1.00 0.00 H new ATOM 0 HH22 ARG A 9 35.813 12.432 25.195 1.00 0.00 H new ATOM 157 N GLN A 10 28.991 14.110 23.154 1.00 0.00 N ATOM 158 CA GLN A 10 28.516 13.266 22.163 1.00 0.00 C ATOM 159 C GLN A 10 27.175 12.707 22.554 1.00 0.00 C ATOM 160 O GLN A 10 26.591 11.890 21.847 1.00 0.00 O ATOM 161 CB GLN A 10 29.608 12.186 22.087 1.00 0.00 C ATOM 162 CG GLN A 10 29.156 10.782 21.640 1.00 0.00 C ATOM 163 CD GLN A 10 30.386 9.798 21.587 1.00 0.00 C ATOM 164 OE1 GLN A 10 31.398 10.110 20.961 1.00 0.00 O ATOM 165 NE2 GLN A 10 30.273 8.566 22.248 1.00 0.00 N ATOM 0 H GLN A 10 28.472 14.111 24.032 1.00 0.00 H new ATOM 0 HA GLN A 10 28.348 13.749 21.201 1.00 0.00 H new ATOM 0 HB2 GLN A 10 30.381 12.530 21.400 1.00 0.00 H new ATOM 0 HB3 GLN A 10 30.071 12.099 23.070 1.00 0.00 H new ATOM 0 HG2 GLN A 10 28.405 10.398 22.330 1.00 0.00 H new ATOM 0 HG3 GLN A 10 28.686 10.840 20.658 1.00 0.00 H new ATOM 0 HE21 GLN A 10 29.420 8.338 22.759 1.00 0.00 H new ATOM 173 N PHE A 11 26.641 13.176 23.695 1.00 0.00 N ATOM 174 CA PHE A 11 25.402 12.646 24.195 1.00 0.00 C ATOM 175 C PHE A 11 24.662 13.688 24.876 1.00 0.00 C ATOM 176 O PHE A 11 23.440 13.772 24.926 1.00 0.00 O ATOM 177 CB PHE A 11 25.713 11.754 25.322 1.00 0.00 C ATOM 178 CG PHE A 11 26.655 10.769 24.979 1.00 0.00 C ATOM 179 CD1 PHE A 11 27.934 11.171 24.815 1.00 0.00 C ATOM 180 CD2 PHE A 11 26.293 9.471 24.871 1.00 0.00 C ATOM 181 CE1 PHE A 11 28.858 10.277 24.539 1.00 0.00 C ATOM 182 CE2 PHE A 11 27.230 8.546 24.595 1.00 0.00 C ATOM 183 CZ PHE A 11 28.524 8.946 24.430 1.00 0.00 C ATOM 0 H PHE A 11 27.056 13.911 24.268 1.00 0.00 H new ATOM 0 HA PHE A 11 24.872 12.192 23.358 1.00 0.00 H new ATOM 0 HB2 PHE A 11 26.095 12.344 26.155 1.00 0.00 H new ATOM 0 HB3 PHE A 11 24.797 11.273 25.666 1.00 0.00 H new ATOM 0 HD1 PHE A 11 28.195 12.215 24.909 1.00 0.00 H new ATOM 0 HD2 PHE A 11 25.262 9.180 25.005 1.00 0.00 H new ATOM 0 HE1 PHE A 11 29.882 10.588 24.397 1.00 0.00 H new ATOM 0 HE2 PHE A 11 26.962 7.504 24.505 1.00 0.00 H new ATOM 0 HZ PHE A 11 29.289 8.215 24.213 1.00 0.00 H new ATOM 193 N ILE A 12 25.491 14.418 25.534 1.00 0.00 N ATOM 194 CA ILE A 12 25.130 15.460 26.348 1.00 0.00 C ATOM 195 C ILE A 12 25.143 16.626 25.513 1.00 0.00 C ATOM 196 O ILE A 12 24.385 17.588 25.601 1.00 0.00 O ATOM 197 CB ILE A 12 26.230 15.654 27.334 1.00 0.00 C ATOM 198 CG1 ILE A 12 26.858 14.334 27.620 1.00 0.00 C ATOM 199 CG2 ILE A 12 25.708 16.375 28.586 1.00 0.00 C ATOM 200 CD1 ILE A 12 28.012 14.078 26.669 1.00 0.00 C ATOM 0 H ILE A 12 26.500 14.271 25.497 1.00 0.00 H new ATOM 0 HA ILE A 12 24.171 15.286 26.836 1.00 0.00 H new ATOM 0 HB ILE A 12 27.006 16.301 26.926 1.00 0.00 H new ATOM 0 HG12 ILE A 12 27.215 14.310 28.650 1.00 0.00 H new ATOM 0 HG13 ILE A 12 26.115 13.542 27.522 1.00 0.00 H new ATOM 0 HG21 ILE A 12 26.524 16.509 29.296 1.00 0.00 H new ATOM 0 HG22 ILE A 12 25.309 17.349 28.305 1.00 0.00 H new ATOM 0 HG23 ILE A 12 24.920 15.779 29.047 1.00 0.00 H new ATOM 0 HD11 ILE A 12 28.459 13.109 26.892 1.00 0.00 H new ATOM 0 HD12 ILE A 12 27.645 14.080 25.643 1.00 0.00 H new ATOM 0 HD13 ILE A 12 28.762 14.860 26.788 1.00 0.00 H new ATOM 212 N LEU A 13 26.075 16.442 24.648 1.00 0.00 N ATOM 213 CA LEU A 13 26.568 17.401 23.831 1.00 0.00 C ATOM 214 C LEU A 13 26.321 17.114 22.408 1.00 0.00 C ATOM 215 O LEU A 13 26.594 17.920 21.547 1.00 0.00 O ATOM 216 CB LEU A 13 27.979 17.176 24.147 1.00 0.00 C ATOM 217 CG LEU A 13 28.532 18.082 25.272 1.00 0.00 C ATOM 218 CD1 LEU A 13 27.429 18.930 25.920 1.00 0.00 C ATOM 219 CD2 LEU A 13 29.234 17.216 26.323 1.00 0.00 C ATOM 0 H LEU A 13 26.522 15.535 24.512 1.00 0.00 H new ATOM 0 HA LEU A 13 26.159 18.402 23.970 1.00 0.00 H new ATOM 0 HB2 LEU A 13 28.112 16.134 24.437 1.00 0.00 H new ATOM 0 HB3 LEU A 13 28.571 17.334 23.245 1.00 0.00 H new ATOM 0 HG LEU A 13 29.248 18.775 24.831 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.861 19.551 26.705 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.969 19.567 25.165 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.672 18.275 26.352 1.00 0.00 H new ATOM 0 HD21 LEU A 13 29.625 17.853 27.117 1.00 0.00 H new ATOM 0 HD22 LEU A 13 28.522 16.506 26.744 1.00 0.00 H new ATOM 0 HD23 LEU A 13 30.056 16.672 25.857 1.00 0.00 H new ATOM 231 N GLN A 14 25.814 15.937 22.178 1.00 0.00 N ATOM 232 CA GLN A 14 25.497 15.433 20.859 1.00 0.00 C ATOM 233 C GLN A 14 24.826 16.459 19.991 1.00 0.00 C ATOM 234 O GLN A 14 25.025 16.505 18.779 1.00 0.00 O ATOM 235 CB GLN A 14 24.494 14.313 21.029 1.00 0.00 C ATOM 236 CG GLN A 14 23.534 14.688 22.157 1.00 0.00 C ATOM 237 CD GLN A 14 22.521 13.558 22.336 1.00 0.00 C ATOM 238 OE1 GLN A 14 22.813 12.397 22.073 1.00 0.00 O ATOM 239 NE2 GLN A 14 21.292 13.909 22.789 1.00 0.00 N ATOM 0 H GLN A 14 25.600 15.275 22.924 1.00 0.00 H new ATOM 0 HA GLN A 14 26.432 15.127 20.391 1.00 0.00 H new ATOM 0 HB2 GLN A 14 23.944 14.153 20.101 1.00 0.00 H new ATOM 0 HB3 GLN A 14 25.005 13.379 21.262 1.00 0.00 H new ATOM 0 HG2 GLN A 14 24.085 14.851 23.083 1.00 0.00 H new ATOM 0 HG3 GLN A 14 23.022 15.621 21.922 1.00 0.00 H new ATOM 0 HE21 GLN A 14 21.085 14.886 22.998 1.00 0.00 H new ATOM 0 HE22 GLN A 14 20.574 13.196 22.921 1.00 0.00 H new ATOM 248 N ARG A 15 24.014 17.291 20.621 1.00 0.00 N ATOM 249 CA ARG A 15 23.235 18.266 19.928 1.00 0.00 C ATOM 250 C ARG A 15 24.076 19.410 19.429 1.00 0.00 C ATOM 251 O ARG A 15 23.679 20.131 18.515 1.00 0.00 O ATOM 252 CB ARG A 15 22.179 18.835 20.864 1.00 0.00 C ATOM 253 CG ARG A 15 22.816 19.647 21.996 1.00 0.00 C ATOM 254 CD ARG A 15 21.822 19.988 23.113 1.00 0.00 C ATOM 255 NE ARG A 15 20.748 20.862 22.549 1.00 0.00 N ATOM 256 CZ ARG A 15 20.904 22.221 22.501 1.00 0.00 C ATOM 257 NH1 ARG A 15 22.047 22.801 22.972 1.00 0.00 N ATOM 258 NH2 ARG A 15 19.911 22.998 21.980 1.00 0.00 N ATOM 0 H ARG A 15 23.886 17.298 21.633 1.00 0.00 H new ATOM 0 HA ARG A 15 22.779 17.765 19.074 1.00 0.00 H new ATOM 0 HB2 ARG A 15 21.494 19.469 20.300 1.00 0.00 H new ATOM 0 HB3 ARG A 15 21.588 18.022 21.285 1.00 0.00 H new ATOM 0 HG2 ARG A 15 23.649 19.084 22.416 1.00 0.00 H new ATOM 0 HG3 ARG A 15 23.228 20.570 21.588 1.00 0.00 H new ATOM 0 HD2 ARG A 15 21.390 19.076 23.525 1.00 0.00 H new ATOM 0 HD3 ARG A 15 22.333 20.497 23.931 1.00 0.00 H new ATOM 0 HE ARG A 15 19.889 20.441 22.196 1.00 0.00 H new ATOM 0 HH11 ARG A 15 22.790 22.221 23.362 1.00 0.00 H new ATOM 0 HH12 ARG A 15 22.158 23.814 22.934 1.00 0.00 H new ATOM 0 HH21 ARG A 15 19.057 22.566 21.628 1.00 0.00 H new ATOM 0 HH22 ARG A 15 20.023 24.011 21.942 1.00 0.00 H new ATOM 272 N LYS A 16 25.253 19.594 20.025 1.00 0.00 N ATOM 273 CA LYS A 16 26.109 20.682 19.675 1.00 0.00 C ATOM 274 C LYS A 16 27.336 20.096 19.086 1.00 0.00 C ATOM 275 O LYS A 16 27.752 20.431 17.979 1.00 0.00 O ATOM 276 CB LYS A 16 26.493 21.510 20.916 1.00 0.00 C ATOM 277 CG LYS A 16 27.599 22.511 20.627 1.00 0.00 C ATOM 278 CD LYS A 16 27.933 23.389 21.837 1.00 0.00 C ATOM 279 CE LYS A 16 29.062 24.384 21.554 1.00 0.00 C ATOM 280 NZ LYS A 16 30.330 23.667 21.289 1.00 0.00 N ATOM 0 H LYS A 16 25.621 18.987 20.757 1.00 0.00 H new ATOM 0 HA LYS A 16 25.598 21.345 18.977 1.00 0.00 H new ATOM 0 HB2 LYS A 16 25.614 22.040 21.282 1.00 0.00 H new ATOM 0 HB3 LYS A 16 26.814 20.838 21.712 1.00 0.00 H new ATOM 0 HG2 LYS A 16 28.495 21.976 20.313 1.00 0.00 H new ATOM 0 HG3 LYS A 16 27.299 23.147 19.794 1.00 0.00 H new ATOM 0 HD2 LYS A 16 27.040 23.936 22.141 1.00 0.00 H new ATOM 0 HD3 LYS A 16 28.217 22.752 22.675 1.00 0.00 H new ATOM 0 HE2 LYS A 16 28.802 25.004 20.696 1.00 0.00 H new ATOM 0 HE3 LYS A 16 29.187 25.053 22.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 31.120 24.343 21.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 30.481 22.946 22.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 30.281 23.208 20.357 1.00 0.00 H new ATOM 294 N LYS A 17 27.929 19.186 19.856 1.00 0.00 N ATOM 295 CA LYS A 17 29.129 18.499 19.445 1.00 0.00 C ATOM 296 C LYS A 17 30.185 19.542 19.008 1.00 0.00 C ATOM 297 O LYS A 17 30.460 20.474 19.815 1.00 0.00 O ATOM 298 CB LYS A 17 28.847 17.501 18.302 1.00 0.00 C ATOM 299 CG LYS A 17 29.049 16.049 18.740 1.00 0.00 C ATOM 300 CD LYS A 17 28.771 15.052 17.612 1.00 0.00 C ATOM 301 CE LYS A 17 28.975 13.601 18.048 1.00 0.00 C ATOM 302 NZ LYS A 17 28.687 12.682 16.925 1.00 0.00 N ATOM 303 OXT LYS A 17 30.741 19.411 17.883 1.00 0.00 O ATOM 0 H LYS A 17 27.585 18.912 20.776 1.00 0.00 H new ATOM 0 HA LYS A 17 29.509 17.923 20.289 1.00 0.00 H new ATOM 0 HB2 LYS A 17 27.824 17.634 17.950 1.00 0.00 H new ATOM 0 HB3 LYS A 17 29.504 17.720 17.460 1.00 0.00 H new ATOM 0 HG2 LYS A 17 30.072 15.918 19.092 1.00 0.00 H new ATOM 0 HG3 LYS A 17 28.392 15.832 19.582 1.00 0.00 H new ATOM 0 HD2 LYS A 17 27.747 15.182 17.261 1.00 0.00 H new ATOM 0 HD3 LYS A 17 29.427 15.270 16.769 1.00 0.00 H new ATOM 0 HE2 LYS A 17 30.000 13.458 18.390 1.00 0.00 H new ATOM 0 HE3 LYS A 17 28.322 13.372 18.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 28.830 11.700 17.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 27.702 12.808 16.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 29.327 12.891 16.132 1.00 0.00 H new TER 317 LYS A 17