USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 Single : A 1 ARG N :NH3+ -157:sc= 0.502 (180deg=-0.641) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -10.1! C(o=-10!,f=-20!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= 0.907 (180deg=0.742) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.354 -3.159 1.419 1.00 0.00 N ATOM 2 CA ARG A 1 -4.120 -2.975 -0.003 1.00 0.00 C ATOM 3 C ARG A 1 -5.241 -2.138 -0.623 1.00 0.00 C ATOM 4 O ARG A 1 -5.038 -1.480 -1.643 1.00 0.00 O ATOM 5 CB ARG A 1 -4.040 -4.322 -0.726 1.00 0.00 C ATOM 6 CG ARG A 1 -3.358 -4.173 -2.088 1.00 0.00 C ATOM 7 CD ARG A 1 -4.330 -4.492 -3.226 1.00 0.00 C ATOM 8 NE ARG A 1 -5.205 -3.326 -3.487 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.818 -2.232 -4.159 1.00 0.00 C ATOM 10 NH1 ARG A 1 -3.570 -2.149 -4.641 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.677 -1.223 -4.348 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.453 -3.367 1.895 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.764 -2.291 1.819 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.013 -3.951 1.563 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.169 -2.455 -0.118 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -3.487 -5.035 -0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.043 -4.727 -0.860 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.981 -3.156 -2.201 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.497 -4.840 -2.143 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.775 -4.749 -4.128 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.935 -5.360 -2.966 1.00 0.00 H new ATOM 0 HE ARG A 1 -6.161 -3.357 -3.134 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.915 -2.918 -4.497 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -3.275 -1.317 -5.152 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.627 -1.286 -3.981 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.382 -0.391 -4.859 1.00 0.00 H new ATOM 22 N GLY A 2 -6.400 -2.189 0.019 1.00 0.00 N ATOM 23 CA GLY A 2 -7.552 -1.445 -0.456 1.00 0.00 C ATOM 24 C GLY A 2 -8.256 -0.730 0.698 1.00 0.00 C ATOM 25 O GLY A 2 -7.642 0.064 1.409 1.00 0.00 O ATOM 0 H GLY A 2 -6.564 -2.735 0.865 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.236 -0.716 -1.202 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -8.249 -2.123 -0.948 1.00 0.00 H new ATOM 29 N LEU A 3 -9.536 -1.037 0.850 1.00 0.00 N ATOM 30 CA LEU A 3 -10.331 -0.434 1.907 1.00 0.00 C ATOM 31 C LEU A 3 -10.139 1.085 1.880 1.00 0.00 C ATOM 32 O LEU A 3 -9.423 1.608 1.026 1.00 0.00 O ATOM 33 CB LEU A 3 -10.000 -1.072 3.257 1.00 0.00 C ATOM 34 CG LEU A 3 -10.832 -2.296 3.643 1.00 0.00 C ATOM 35 CD1 LEU A 3 -11.469 -2.937 2.407 1.00 0.00 C ATOM 36 CD2 LEU A 3 -9.995 -3.299 4.440 1.00 0.00 C ATOM 0 H LEU A 3 -10.043 -1.696 0.259 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.391 -0.625 1.742 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.948 -1.359 3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.121 -0.316 4.033 1.00 0.00 H new ATOM 0 HG LEU A 3 -11.644 -1.967 4.291 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.055 -3.805 2.709 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.119 -2.213 1.916 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -10.687 -3.250 1.715 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.610 -4.160 4.702 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.149 -3.628 3.836 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.628 -2.825 5.350 1.00 0.00 H new ATOM 47 N ARG A 4 -10.789 1.748 2.824 1.00 0.00 N ATOM 48 CA ARG A 4 -10.699 3.194 2.919 1.00 0.00 C ATOM 49 C ARG A 4 -10.324 3.612 4.342 1.00 0.00 C ATOM 50 O ARG A 4 -10.247 4.801 4.647 1.00 0.00 O ATOM 51 CB ARG A 4 -12.024 3.856 2.535 1.00 0.00 C ATOM 52 CG ARG A 4 -13.152 3.407 3.466 1.00 0.00 C ATOM 53 CD ARG A 4 -13.878 4.612 4.067 1.00 0.00 C ATOM 54 NE ARG A 4 -14.625 4.200 5.278 1.00 0.00 N ATOM 55 CZ ARG A 4 -15.219 5.055 6.121 1.00 0.00 C ATOM 56 NH1 ARG A 4 -15.158 6.372 5.893 1.00 0.00 N ATOM 57 NH2 ARG A 4 -15.874 4.590 7.192 1.00 0.00 N ATOM 0 H ARG A 4 -11.381 1.310 3.530 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.926 3.522 2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -11.920 4.940 2.581 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -12.276 3.603 1.505 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -13.860 2.789 2.914 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -12.744 2.788 4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -13.159 5.391 4.320 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -14.563 5.037 3.334 1.00 0.00 H new ATOM 0 HE ARG A 4 -14.691 3.203 5.483 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -14.659 6.726 5.077 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -15.611 7.022 6.535 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -15.920 3.586 7.365 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -16.327 5.240 7.835 1.00 0.00 H new ATOM 68 N ARG A 5 -10.100 2.607 5.179 1.00 0.00 N ATOM 69 CA ARG A 5 -9.735 2.854 6.564 1.00 0.00 C ATOM 70 C ARG A 5 -10.042 1.624 7.421 1.00 0.00 C ATOM 71 O ARG A 5 -9.452 1.442 8.484 1.00 0.00 O ATOM 72 CB ARG A 5 -10.491 4.060 7.126 1.00 0.00 C ATOM 73 CG ARG A 5 -9.576 5.282 7.225 1.00 0.00 C ATOM 74 CD ARG A 5 -10.380 6.579 7.119 1.00 0.00 C ATOM 75 NE ARG A 5 -9.978 7.514 8.194 1.00 0.00 N ATOM 76 CZ ARG A 5 -10.590 8.680 8.444 1.00 0.00 C ATOM 77 NH1 ARG A 5 -11.637 9.060 7.698 1.00 0.00 N ATOM 78 NH2 ARG A 5 -10.158 9.463 9.440 1.00 0.00 N ATOM 0 H ARG A 5 -10.164 1.621 4.924 1.00 0.00 H new ATOM 0 HA ARG A 5 -8.666 3.064 6.593 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -11.343 4.290 6.486 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.888 3.818 8.112 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.036 5.261 8.172 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.829 5.247 6.432 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.216 7.040 6.145 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.446 6.363 7.194 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.185 7.255 8.781 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.967 8.462 6.941 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.103 9.947 7.888 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.363 9.172 10.009 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -10.624 10.350 9.630 1.00 0.00 H new ATOM 89 N LEU A 6 -10.962 0.812 6.924 1.00 0.00 N ATOM 90 CA LEU A 6 -11.354 -0.396 7.630 1.00 0.00 C ATOM 91 C LEU A 6 -10.162 -1.353 7.697 1.00 0.00 C ATOM 92 O LEU A 6 -10.105 -2.220 8.567 1.00 0.00 O ATOM 93 CB LEU A 6 -12.600 -1.011 6.991 1.00 0.00 C ATOM 94 CG LEU A 6 -13.904 -0.231 7.178 1.00 0.00 C ATOM 95 CD1 LEU A 6 -14.908 -0.570 6.074 1.00 0.00 C ATOM 96 CD2 LEU A 6 -14.487 -0.464 8.573 1.00 0.00 C ATOM 0 H LEU A 6 -11.448 0.966 6.041 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.634 -0.162 8.657 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.418 -1.125 5.922 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.737 -2.012 7.399 1.00 0.00 H new ATOM 0 HG LEU A 6 -13.681 0.833 7.096 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -15.826 -0.003 6.230 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -14.483 -0.313 5.104 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -15.132 -1.636 6.101 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -15.413 0.101 8.680 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -14.693 -1.526 8.709 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -13.772 -0.134 9.326 1.00 0.00 H new ATOM 107 N GLY A 7 -9.238 -1.161 6.765 1.00 0.00 N ATOM 108 CA GLY A 7 -8.051 -1.998 6.708 1.00 0.00 C ATOM 109 C GLY A 7 -6.817 -1.171 6.346 1.00 0.00 C ATOM 110 O GLY A 7 -6.554 -0.137 6.960 1.00 0.00 O ATOM 0 H GLY A 7 -9.288 -0.440 6.045 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.898 -2.485 7.671 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.193 -2.788 5.971 1.00 0.00 H new ATOM 114 N ARG A 8 -6.091 -1.654 5.347 1.00 0.00 N ATOM 115 CA ARG A 8 -4.890 -0.972 4.894 1.00 0.00 C ATOM 116 C ARG A 8 -5.195 -0.130 3.654 1.00 0.00 C ATOM 117 O ARG A 8 -5.478 -0.672 2.586 1.00 0.00 O ATOM 118 CB ARG A 8 -3.780 -1.972 4.566 1.00 0.00 C ATOM 119 CG ARG A 8 -2.544 -1.721 5.430 1.00 0.00 C ATOM 120 CD ARG A 8 -2.538 -2.632 6.660 1.00 0.00 C ATOM 121 NE ARG A 8 -1.765 -3.862 6.375 1.00 0.00 N ATOM 122 CZ ARG A 8 -1.353 -4.724 7.313 1.00 0.00 C ATOM 123 NH1 ARG A 8 -1.638 -4.498 8.605 1.00 0.00 N ATOM 124 NH2 ARG A 8 -0.655 -5.813 6.965 1.00 0.00 N ATOM 0 H ARG A 8 -6.312 -2.510 4.839 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.550 -0.324 5.702 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.141 -2.988 4.728 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.514 -1.892 3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.643 -1.894 4.841 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.523 -0.678 5.746 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.101 -2.107 7.510 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.560 -2.891 6.936 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.532 -4.066 5.403 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.169 -3.669 8.873 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.324 -5.155 9.319 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.436 -5.987 5.984 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.342 -6.468 7.681 1.00 0.00 H new ATOM 135 N LYS A 9 -5.123 1.180 3.834 1.00 0.00 N ATOM 136 CA LYS A 9 -5.387 2.101 2.742 1.00 0.00 C ATOM 137 C LYS A 9 -4.237 3.105 2.637 1.00 0.00 C ATOM 138 O LYS A 9 -3.690 3.318 1.555 1.00 0.00 O ATOM 139 CB LYS A 9 -6.760 2.756 2.912 1.00 0.00 C ATOM 140 CG LYS A 9 -6.865 4.033 2.078 1.00 0.00 C ATOM 141 CD LYS A 9 -6.889 5.274 2.973 1.00 0.00 C ATOM 142 CE LYS A 9 -6.200 6.457 2.290 1.00 0.00 C ATOM 143 NZ LYS A 9 -6.720 7.737 2.822 1.00 0.00 N ATOM 0 H LYS A 9 -4.886 1.626 4.720 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.430 1.564 1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.540 2.056 2.612 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.928 2.989 3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.021 4.093 1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.769 4.001 1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.920 5.536 3.209 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.391 5.055 3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.123 6.400 2.450 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.365 6.410 1.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.242 8.530 2.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.744 7.795 2.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.540 7.786 3.845 1.00 0.00 H new ATOM 153 N ILE A 10 -3.901 3.693 3.776 1.00 0.00 N ATOM 154 CA ILE A 10 -2.826 4.669 3.826 1.00 0.00 C ATOM 155 C ILE A 10 -1.582 4.084 3.154 1.00 0.00 C ATOM 156 O ILE A 10 -1.040 4.677 2.223 1.00 0.00 O ATOM 157 CB ILE A 10 -2.587 5.130 5.266 1.00 0.00 C ATOM 158 CG1 ILE A 10 -3.883 5.636 5.901 1.00 0.00 C ATOM 159 CG2 ILE A 10 -1.471 6.172 5.329 1.00 0.00 C ATOM 160 CD1 ILE A 10 -3.759 5.699 7.425 1.00 0.00 C ATOM 0 H ILE A 10 -4.355 3.512 4.671 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.099 5.566 3.270 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.257 4.271 5.851 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.121 6.625 5.511 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.708 4.978 5.627 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.321 6.483 6.363 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.548 5.740 4.943 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.747 7.037 4.726 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.694 6.062 7.851 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.545 4.704 7.814 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.949 6.376 7.696 1.00 0.00 H new ATOM 171 N ALA A 11 -1.166 2.929 3.651 1.00 0.00 N ATOM 172 CA ALA A 11 0.004 2.257 3.109 1.00 0.00 C ATOM 173 C ALA A 11 -0.113 0.753 3.365 1.00 0.00 C ATOM 174 O ALA A 11 -1.046 0.303 4.030 1.00 0.00 O ATOM 175 CB ALA A 11 1.268 2.858 3.727 1.00 0.00 C ATOM 0 H ALA A 11 -1.618 2.440 4.424 1.00 0.00 H new ATOM 0 HA ALA A 11 0.067 2.403 2.031 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.146 2.355 3.321 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.318 3.921 3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.242 2.727 4.809 1.00 0.00 H new ATOM 181 N HIS A 12 0.846 0.018 2.824 1.00 0.00 N ATOM 182 CA HIS A 12 0.864 -1.425 2.984 1.00 0.00 C ATOM 183 C HIS A 12 2.295 -1.943 2.830 1.00 0.00 C ATOM 184 O HIS A 12 2.716 -2.842 3.557 1.00 0.00 O ATOM 185 CB HIS A 12 -0.113 -2.092 2.014 1.00 0.00 C ATOM 186 CG HIS A 12 0.515 -2.532 0.713 1.00 0.00 C ATOM 187 ND1 HIS A 12 1.842 -2.289 0.402 1.00 0.00 N ATOM 188 CD2 HIS A 12 -0.013 -3.204 -0.351 1.00 0.00 C ATOM 189 CE1 HIS A 12 2.089 -2.792 -0.799 1.00 0.00 C ATOM 190 NE2 HIS A 12 0.938 -3.359 -1.262 1.00 0.00 N ATOM 0 H HIS A 12 1.617 0.395 2.274 1.00 0.00 H new ATOM 0 HA HIS A 12 0.526 -1.685 3.987 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.558 -2.959 2.502 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.924 -1.397 1.797 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.032 -3.551 -0.437 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.035 -2.759 -1.319 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.827 -3.826 -2.162 1.00 0.00 H new ATOM 197 N GLY A 13 3.006 -1.351 1.881 1.00 0.00 N ATOM 198 CA GLY A 13 4.382 -1.739 1.622 1.00 0.00 C ATOM 199 C GLY A 13 5.335 -1.082 2.623 1.00 0.00 C ATOM 200 O GLY A 13 6.467 -1.530 2.795 1.00 0.00 O ATOM 0 H GLY A 13 2.654 -0.605 1.282 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.475 -2.823 1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.660 -1.452 0.608 1.00 0.00 H new ATOM 204 N VAL A 14 4.840 -0.030 3.258 1.00 0.00 N ATOM 205 CA VAL A 14 5.632 0.695 4.236 1.00 0.00 C ATOM 206 C VAL A 14 5.906 -0.213 5.438 1.00 0.00 C ATOM 207 O VAL A 14 6.973 -0.139 6.046 1.00 0.00 O ATOM 208 CB VAL A 14 4.928 1.999 4.621 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.876 1.754 5.705 1.00 0.00 C ATOM 210 CG2 VAL A 14 5.937 3.058 5.064 1.00 0.00 C ATOM 0 H VAL A 14 3.900 0.338 3.114 1.00 0.00 H new ATOM 0 HA VAL A 14 6.596 0.976 3.812 1.00 0.00 H new ATOM 0 HB VAL A 14 4.416 2.377 3.736 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.391 2.696 5.961 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.130 1.050 5.336 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.357 1.341 6.592 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.410 3.974 5.332 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.492 2.693 5.928 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.630 3.264 4.248 1.00 0.00 H new ATOM 220 N LYS A 15 4.924 -1.047 5.744 1.00 0.00 N ATOM 221 CA LYS A 15 5.045 -1.968 6.861 1.00 0.00 C ATOM 222 C LYS A 15 6.210 -2.924 6.604 1.00 0.00 C ATOM 223 O LYS A 15 6.763 -3.501 7.540 1.00 0.00 O ATOM 224 CB LYS A 15 3.714 -2.677 7.118 1.00 0.00 C ATOM 225 CG LYS A 15 3.908 -3.902 8.011 1.00 0.00 C ATOM 226 CD LYS A 15 2.569 -4.570 8.329 1.00 0.00 C ATOM 227 CE LYS A 15 2.290 -4.555 9.835 1.00 0.00 C ATOM 228 NZ LYS A 15 2.991 -5.676 10.500 1.00 0.00 N ATOM 0 H LYS A 15 4.040 -1.104 5.238 1.00 0.00 H new ATOM 0 HA LYS A 15 5.273 -1.425 7.778 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.015 -1.986 7.590 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.271 -2.981 6.170 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.566 -4.616 7.516 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.399 -3.606 8.938 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.767 -4.053 7.802 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.577 -5.598 7.968 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.618 -3.608 10.263 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.217 -4.631 10.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.793 -5.653 11.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.658 -6.578 10.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.015 -5.586 10.344 1.00 0.00 H new ATOM 238 N LYS A 16 6.551 -3.062 5.332 1.00 0.00 N ATOM 239 CA LYS A 16 7.642 -3.939 4.941 1.00 0.00 C ATOM 240 C LYS A 16 8.832 -3.093 4.482 1.00 0.00 C ATOM 241 O LYS A 16 9.979 -3.401 4.804 1.00 0.00 O ATOM 242 CB LYS A 16 7.168 -4.950 3.894 1.00 0.00 C ATOM 243 CG LYS A 16 5.831 -4.524 3.286 1.00 0.00 C ATOM 244 CD LYS A 16 4.720 -4.539 4.339 1.00 0.00 C ATOM 245 CE LYS A 16 3.490 -5.293 3.826 1.00 0.00 C ATOM 246 NZ LYS A 16 2.324 -5.034 4.700 1.00 0.00 N ATOM 0 H LYS A 16 6.092 -2.582 4.558 1.00 0.00 H new ATOM 0 HA LYS A 16 7.979 -4.530 5.793 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.917 -5.042 3.107 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.066 -5.933 4.353 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.922 -3.524 2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.570 -5.194 2.467 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.085 -5.010 5.252 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.443 -3.516 4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.264 -4.982 2.806 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.698 -6.362 3.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.511 -5.592 4.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.555 -5.305 5.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.085 -4.022 4.669 1.00 0.00 H new ATOM 256 N TYR A 17 8.517 -2.043 3.737 1.00 0.00 N ATOM 257 CA TYR A 17 9.546 -1.149 3.231 1.00 0.00 C ATOM 258 C TYR A 17 9.945 -0.117 4.288 1.00 0.00 C ATOM 259 O TYR A 17 11.006 -0.226 4.899 1.00 0.00 O ATOM 260 CB TYR A 17 8.925 -0.425 2.036 1.00 0.00 C ATOM 261 CG TYR A 17 9.076 -1.170 0.708 1.00 0.00 C ATOM 262 CD1 TYR A 17 8.925 -2.541 0.665 1.00 0.00 C ATOM 263 CD2 TYR A 17 9.368 -0.471 -0.445 1.00 0.00 C ATOM 264 CE1 TYR A 17 9.066 -3.243 -0.584 1.00 0.00 C ATOM 265 CE2 TYR A 17 9.512 -1.173 -1.695 1.00 0.00 C ATOM 266 CZ TYR A 17 9.353 -2.524 -1.702 1.00 0.00 C ATOM 267 OH TYR A 17 9.489 -3.186 -2.883 1.00 0.00 O ATOM 0 H TYR A 17 7.565 -1.791 3.472 1.00 0.00 H new ATOM 0 HA TYR A 17 10.442 -1.709 2.961 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.865 -0.265 2.232 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.384 0.559 1.943 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.701 -3.088 1.569 1.00 0.00 H new ATOM 0 HD2 TYR A 17 9.489 0.602 -0.411 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.947 -4.315 -0.632 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.741 -0.639 -2.605 1.00 0.00 H new ATOM 0 HH TYR A 17 9.692 -2.545 -3.596 1.00 0.00 H new ATOM 276 N GLY A 18 9.070 0.861 4.472 1.00 0.00 N ATOM 277 CA GLY A 18 9.315 1.914 5.444 1.00 0.00 C ATOM 278 C GLY A 18 9.439 3.276 4.759 1.00 0.00 C ATOM 279 O GLY A 18 8.927 4.275 5.262 1.00 0.00 O ATOM 0 H GLY A 18 8.190 0.947 3.964 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.502 1.941 6.169 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.229 1.697 5.998 1.00 0.00 H new ATOM 283 N PRO A 19 10.137 3.273 3.593 1.00 0.00 N ATOM 284 CA PRO A 19 10.332 4.495 2.833 1.00 0.00 C ATOM 285 C PRO A 19 9.049 4.900 2.104 1.00 0.00 C ATOM 286 O PRO A 19 8.910 6.043 1.674 1.00 0.00 O ATOM 287 CB PRO A 19 11.482 4.191 1.887 1.00 0.00 C ATOM 288 CG PRO A 19 11.580 2.676 1.823 1.00 0.00 C ATOM 289 CD PRO A 19 10.755 2.107 2.967 1.00 0.00 C ATOM 0 HA PRO A 19 10.570 5.350 3.466 1.00 0.00 H new ATOM 0 HB2 PRO A 19 11.297 4.612 0.899 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.412 4.628 2.250 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.209 2.310 0.866 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.619 2.357 1.906 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.003 1.407 2.603 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.381 1.563 3.674 1.00 0.00 H new ATOM 294 N THR A 20 8.143 3.939 1.991 1.00 0.00 N ATOM 295 CA THR A 20 6.876 4.180 1.321 1.00 0.00 C ATOM 296 C THR A 20 6.249 5.483 1.822 1.00 0.00 C ATOM 297 O THR A 20 5.276 5.968 1.247 1.00 0.00 O ATOM 298 CB THR A 20 5.987 2.955 1.537 1.00 0.00 C ATOM 299 OG1 THR A 20 6.050 2.257 0.297 1.00 0.00 O ATOM 300 CG2 THR A 20 4.508 3.324 1.682 1.00 0.00 C ATOM 0 H THR A 20 8.261 2.992 2.352 1.00 0.00 H new ATOM 0 HA THR A 20 7.014 4.313 0.248 1.00 0.00 H new ATOM 0 HB THR A 20 6.317 2.419 2.427 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.502 1.446 0.350 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.920 2.419 1.833 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.381 3.987 2.538 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.169 3.830 0.778 1.00 0.00 H new ATOM 308 N VAL A 21 6.834 6.013 2.887 1.00 0.00 N ATOM 309 CA VAL A 21 6.344 7.250 3.472 1.00 0.00 C ATOM 310 C VAL A 21 6.126 8.282 2.363 1.00 0.00 C ATOM 311 O VAL A 21 6.210 7.954 1.180 1.00 0.00 O ATOM 312 CB VAL A 21 7.307 7.734 4.558 1.00 0.00 C ATOM 313 CG1 VAL A 21 7.993 6.552 5.246 1.00 0.00 C ATOM 314 CG2 VAL A 21 8.339 8.705 3.981 1.00 0.00 C ATOM 0 H VAL A 21 7.642 5.608 3.360 1.00 0.00 H new ATOM 0 HA VAL A 21 5.382 7.087 3.959 1.00 0.00 H new ATOM 0 HB VAL A 21 6.726 8.269 5.309 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.672 6.922 6.014 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.240 5.912 5.706 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.556 5.979 4.509 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.011 9.034 4.773 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.914 8.204 3.202 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.828 9.569 3.556 1.00 0.00 H new ATOM 324 N LEU A 22 5.854 9.508 2.784 1.00 0.00 N ATOM 325 CA LEU A 22 5.624 10.590 1.842 1.00 0.00 C ATOM 326 C LEU A 22 4.118 10.789 1.659 1.00 0.00 C ATOM 327 O LEU A 22 3.539 11.719 2.219 1.00 0.00 O ATOM 328 CB LEU A 22 6.372 10.329 0.535 1.00 0.00 C ATOM 329 CG LEU A 22 6.732 11.567 -0.292 1.00 0.00 C ATOM 330 CD1 LEU A 22 5.482 12.379 -0.633 1.00 0.00 C ATOM 331 CD2 LEU A 22 7.791 12.411 0.419 1.00 0.00 C ATOM 0 H LEU A 22 5.788 9.776 3.766 1.00 0.00 H new ATOM 0 HA LEU A 22 6.025 11.526 2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.292 9.792 0.767 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.764 9.668 -0.083 1.00 0.00 H new ATOM 0 HG LEU A 22 7.166 11.236 -1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.765 13.253 -1.220 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.793 11.762 -1.209 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.996 12.703 0.287 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.029 13.284 -0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.408 12.736 1.386 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.692 11.815 0.567 1.00 0.00 H new ATOM 342 N ARG A 23 3.526 9.904 0.873 1.00 0.00 N ATOM 343 CA ARG A 23 2.100 9.970 0.608 1.00 0.00 C ATOM 344 C ARG A 23 1.314 9.363 1.772 1.00 0.00 C ATOM 345 O ARG A 23 0.103 9.177 1.679 1.00 0.00 O ATOM 346 CB ARG A 23 1.741 9.229 -0.681 1.00 0.00 C ATOM 347 CG ARG A 23 2.227 10.001 -1.910 1.00 0.00 C ATOM 348 CD ARG A 23 1.138 10.943 -2.430 1.00 0.00 C ATOM 349 NE ARG A 23 1.127 10.933 -3.910 1.00 0.00 N ATOM 350 CZ ARG A 23 2.067 11.507 -4.674 1.00 0.00 C ATOM 351 NH1 ARG A 23 3.101 12.139 -4.102 1.00 0.00 N ATOM 352 NH2 ARG A 23 1.973 11.449 -6.008 1.00 0.00 N ATOM 0 H ARG A 23 4.010 9.135 0.410 1.00 0.00 H new ATOM 0 HA ARG A 23 1.835 11.021 0.494 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.189 8.235 -0.670 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.661 9.091 -0.737 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.118 10.575 -1.655 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.513 9.301 -2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.165 10.634 -2.048 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.316 11.955 -2.066 1.00 0.00 H new ATOM 0 HE ARG A 23 0.355 10.459 -4.379 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.173 12.183 -3.085 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.816 12.576 -4.683 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.186 10.968 -6.443 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.688 11.886 -6.589 1.00 0.00 H new ATOM 363 N ILE A 24 2.039 9.069 2.843 1.00 0.00 N ATOM 364 CA ILE A 24 1.425 8.485 4.024 1.00 0.00 C ATOM 365 C ILE A 24 1.883 9.255 5.264 1.00 0.00 C ATOM 366 O ILE A 24 1.077 9.565 6.138 1.00 0.00 O ATOM 367 CB ILE A 24 1.713 6.985 4.091 1.00 0.00 C ATOM 368 CG1 ILE A 24 3.169 6.688 3.726 1.00 0.00 C ATOM 369 CG2 ILE A 24 0.733 6.198 3.217 1.00 0.00 C ATOM 370 CD1 ILE A 24 3.685 5.461 4.480 1.00 0.00 C ATOM 0 H ILE A 24 3.044 9.224 2.917 1.00 0.00 H new ATOM 0 HA ILE A 24 0.340 8.576 3.974 1.00 0.00 H new ATOM 0 HB ILE A 24 1.565 6.656 5.120 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.251 6.520 2.652 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.790 7.552 3.962 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.960 5.134 3.283 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.285 6.374 3.563 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.825 6.525 2.181 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.722 5.273 4.202 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.624 5.641 5.553 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.077 4.594 4.223 1.00 0.00 H new ATOM 381 N ILE A 25 3.176 9.541 5.300 1.00 0.00 N ATOM 382 CA ILE A 25 3.750 10.269 6.418 1.00 0.00 C ATOM 383 C ILE A 25 4.161 11.669 5.954 1.00 0.00 C ATOM 384 O ILE A 25 4.252 12.592 6.762 1.00 0.00 O ATOM 385 CB ILE A 25 4.894 9.470 7.047 1.00 0.00 C ATOM 386 CG1 ILE A 25 4.840 8.004 6.615 1.00 0.00 C ATOM 387 CG2 ILE A 25 4.896 9.619 8.570 1.00 0.00 C ATOM 388 CD1 ILE A 25 5.943 7.190 7.296 1.00 0.00 C ATOM 0 H ILE A 25 3.842 9.282 4.573 1.00 0.00 H new ATOM 0 HA ILE A 25 3.010 10.399 7.207 1.00 0.00 H new ATOM 0 HB ILE A 25 5.836 9.879 6.683 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.866 7.583 6.865 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.949 7.936 5.533 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.719 9.041 8.991 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.019 10.670 8.833 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.952 9.252 8.973 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.882 6.151 6.971 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.917 7.598 7.025 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.817 7.240 8.378 1.00 0.00 H new ATOM 399 N ARG A 26 4.399 11.780 4.655 1.00 0.00 N ATOM 400 CA ARG A 26 4.796 13.051 4.074 1.00 0.00 C ATOM 401 C ARG A 26 5.866 13.718 4.940 1.00 0.00 C ATOM 402 O ARG A 26 6.111 14.918 4.817 1.00 0.00 O ATOM 403 CB ARG A 26 3.599 13.993 3.937 1.00 0.00 C ATOM 404 CG ARG A 26 2.283 13.214 3.961 1.00 0.00 C ATOM 405 CD ARG A 26 1.482 13.451 2.680 1.00 0.00 C ATOM 406 NE ARG A 26 0.317 14.319 2.962 1.00 0.00 N ATOM 407 CZ ARG A 26 -0.556 14.733 2.034 1.00 0.00 C ATOM 408 NH1 ARG A 26 -0.399 14.363 0.757 1.00 0.00 N ATOM 409 NH2 ARG A 26 -1.583 15.519 2.383 1.00 0.00 N ATOM 0 H ARG A 26 4.325 11.011 3.989 1.00 0.00 H new ATOM 0 HA ARG A 26 5.200 12.850 3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.610 14.721 4.748 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.677 14.553 3.005 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.488 12.150 4.074 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.692 13.518 4.825 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.117 13.915 1.925 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.145 12.498 2.271 1.00 0.00 H new ATOM 0 HE ARG A 26 0.169 14.621 3.925 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.385 13.766 0.492 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.063 14.678 0.050 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.701 15.803 3.356 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -2.247 15.834 1.676 1.00 0.00 H new ATOM 420 N ILE A 27 6.476 12.913 5.797 1.00 0.00 N ATOM 421 CA ILE A 27 7.514 13.411 6.685 1.00 0.00 C ATOM 422 C ILE A 27 8.818 12.659 6.409 1.00 0.00 C ATOM 423 O ILE A 27 9.860 13.277 6.194 1.00 0.00 O ATOM 424 CB ILE A 27 7.057 13.333 8.142 1.00 0.00 C ATOM 425 CG1 ILE A 27 5.716 14.046 8.335 1.00 0.00 C ATOM 426 CG2 ILE A 27 8.133 13.872 9.085 1.00 0.00 C ATOM 427 CD1 ILE A 27 4.705 13.135 9.034 1.00 0.00 C ATOM 0 H ILE A 27 6.272 11.919 5.896 1.00 0.00 H new ATOM 0 HA ILE A 27 7.706 14.467 6.492 1.00 0.00 H new ATOM 0 HB ILE A 27 6.904 12.284 8.396 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.863 14.951 8.924 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.323 14.356 7.367 1.00 0.00 H new ATOM 0 HG21 ILE A 27 7.781 13.805 10.115 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.043 13.283 8.973 1.00 0.00 H new ATOM 0 HG23 ILE A 27 8.343 14.913 8.841 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.762 13.666 9.158 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.542 12.242 8.430 1.00 0.00 H new ATOM 0 HD13 ILE A 27 5.091 12.846 10.012 1.00 0.00 H new ATOM 438 N ALA A 28 8.716 11.339 6.424 1.00 0.00 N ATOM 439 CA ALA A 28 9.876 10.496 6.178 1.00 0.00 C ATOM 440 C ALA A 28 10.914 10.733 7.277 1.00 0.00 C ATOM 441 O ALA A 28 12.116 10.713 7.012 1.00 0.00 O ATOM 442 CB ALA A 28 10.427 10.782 4.781 1.00 0.00 C ATOM 0 H ALA A 28 7.849 10.831 6.602 1.00 0.00 H new ATOM 0 HA ALA A 28 9.600 9.442 6.208 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.296 10.151 4.596 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.660 10.570 4.037 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.719 11.830 4.712 1.00 0.00 H new ATOM 448 N GLY A 29 10.415 10.954 8.483 1.00 0.00 N ATOM 449 CA GLY A 29 11.285 11.194 9.622 1.00 0.00 C ATOM 450 C GLY A 29 12.407 10.155 9.682 1.00 0.00 C ATOM 451 O GLY A 29 12.907 9.840 10.762 1.00 0.00 O ATOM 0 H GLY A 29 9.418 10.972 8.697 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.713 12.194 9.553 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.703 11.160 10.543 1.00 0.00 H new TER 455 GLY A 29