USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=3 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+ -153:sc= 0.00701 (180deg=-0.0208) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -3.37! C(o=-3.4!,f=-3.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -49:sc= -0.99! USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -14.025 -5.238 10.948 1.00 0.00 N ATOM 2 CA ARG A 1 -14.364 -4.785 9.612 1.00 0.00 C ATOM 3 C ARG A 1 -13.677 -5.659 8.562 1.00 0.00 C ATOM 4 O ARG A 1 -12.811 -6.468 8.893 1.00 0.00 O ATOM 5 CB ARG A 1 -13.950 -3.327 9.403 1.00 0.00 C ATOM 6 CG ARG A 1 -14.785 -2.388 10.275 1.00 0.00 C ATOM 7 CD ARG A 1 -13.986 -1.917 11.493 1.00 0.00 C ATOM 8 NE ARG A 1 -14.902 -1.360 12.514 1.00 0.00 N ATOM 9 CZ ARG A 1 -14.611 -1.277 13.819 1.00 0.00 C ATOM 10 NH1 ARG A 1 -13.427 -1.716 14.270 1.00 0.00 N ATOM 11 NH2 ARG A 1 -15.502 -0.757 14.673 1.00 0.00 N ATOM 0 H1 ARG A 1 -14.790 -4.985 11.605 1.00 0.00 H new ATOM 0 H2 ARG A 1 -13.900 -6.270 10.943 1.00 0.00 H new ATOM 0 H3 ARG A 1 -13.141 -4.784 11.255 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.446 -4.863 9.501 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -12.893 -3.208 9.643 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -14.071 -3.058 8.354 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -15.102 -1.526 9.688 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -15.689 -2.900 10.604 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -13.423 -2.750 11.913 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -13.260 -1.161 11.192 1.00 0.00 H new ATOM 0 HE ARG A 1 -15.812 -1.018 12.204 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -12.749 -2.113 13.620 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -13.205 -1.653 15.263 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -16.403 -0.424 14.330 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -15.280 -0.694 15.666 1.00 0.00 H new ATOM 22 N GLY A 2 -14.086 -5.469 7.317 1.00 0.00 N ATOM 23 CA GLY A 2 -13.520 -6.230 6.217 1.00 0.00 C ATOM 24 C GLY A 2 -12.738 -5.320 5.265 1.00 0.00 C ATOM 25 O GLY A 2 -11.690 -4.788 5.630 1.00 0.00 O ATOM 0 H GLY A 2 -14.804 -4.798 7.045 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -12.861 -7.005 6.608 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -14.317 -6.734 5.671 1.00 0.00 H new ATOM 29 N LEU A 3 -13.278 -5.169 4.065 1.00 0.00 N ATOM 30 CA LEU A 3 -12.645 -4.335 3.059 1.00 0.00 C ATOM 31 C LEU A 3 -13.632 -3.261 2.597 1.00 0.00 C ATOM 32 O LEU A 3 -14.747 -3.575 2.184 1.00 0.00 O ATOM 33 CB LEU A 3 -12.092 -5.193 1.919 1.00 0.00 C ATOM 34 CG LEU A 3 -12.973 -6.362 1.474 1.00 0.00 C ATOM 35 CD1 LEU A 3 -13.072 -7.424 2.570 1.00 0.00 C ATOM 36 CD2 LEU A 3 -14.352 -5.870 1.027 1.00 0.00 C ATOM 0 H LEU A 3 -14.148 -5.611 3.767 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.784 -3.817 3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.915 -4.548 1.058 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.124 -5.589 2.225 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.503 -6.834 0.611 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -13.704 -8.243 2.227 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.077 -7.805 2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.506 -6.982 3.467 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.958 -6.721 0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.842 -5.359 1.856 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.239 -5.180 0.191 1.00 0.00 H new ATOM 47 N ARG A 4 -13.188 -2.016 2.685 1.00 0.00 N ATOM 48 CA ARG A 4 -14.020 -0.895 2.281 1.00 0.00 C ATOM 49 C ARG A 4 -13.228 0.412 2.372 1.00 0.00 C ATOM 50 O ARG A 4 -13.132 1.152 1.396 1.00 0.00 O ATOM 51 CB ARG A 4 -15.265 -0.788 3.160 1.00 0.00 C ATOM 52 CG ARG A 4 -14.902 -0.885 4.644 1.00 0.00 C ATOM 53 CD ARG A 4 -16.081 -1.410 5.466 1.00 0.00 C ATOM 54 NE ARG A 4 -17.004 -0.300 5.792 1.00 0.00 N ATOM 55 CZ ARG A 4 -18.257 -0.473 6.236 1.00 0.00 C ATOM 56 NH1 ARG A 4 -18.742 -1.709 6.410 1.00 0.00 N ATOM 57 NH2 ARG A 4 -19.025 0.594 6.506 1.00 0.00 N ATOM 0 H ARG A 4 -12.263 -1.759 3.030 1.00 0.00 H new ATOM 0 HA ARG A 4 -14.330 -1.067 1.250 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -15.770 0.159 2.967 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -15.966 -1.582 2.901 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -14.044 -1.546 4.769 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -14.605 0.096 5.014 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -16.610 -2.182 4.907 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -15.718 -1.873 6.383 1.00 0.00 H new ATOM 0 HE ARG A 4 -16.666 0.655 5.672 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -18.158 -2.520 6.205 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -19.695 -1.840 6.748 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -18.655 1.535 6.373 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -19.979 0.464 6.844 1.00 0.00 H new ATOM 68 N ARG A 5 -12.680 0.654 3.555 1.00 0.00 N ATOM 69 CA ARG A 5 -11.901 1.859 3.786 1.00 0.00 C ATOM 70 C ARG A 5 -11.264 1.820 5.176 1.00 0.00 C ATOM 71 O ARG A 5 -10.136 2.275 5.358 1.00 0.00 O ATOM 72 CB ARG A 5 -12.772 3.110 3.666 1.00 0.00 C ATOM 73 CG ARG A 5 -12.367 3.948 2.452 1.00 0.00 C ATOM 74 CD ARG A 5 -13.377 5.068 2.194 1.00 0.00 C ATOM 75 NE ARG A 5 -14.701 4.492 1.875 1.00 0.00 N ATOM 76 CZ ARG A 5 -15.845 5.189 1.878 1.00 0.00 C ATOM 77 NH1 ARG A 5 -15.833 6.493 2.189 1.00 0.00 N ATOM 78 NH2 ARG A 5 -17.001 4.583 1.576 1.00 0.00 N ATOM 0 H ARG A 5 -12.760 0.036 4.363 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.121 1.900 3.026 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.819 2.821 3.579 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.681 3.709 4.572 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.378 4.376 2.616 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.296 3.308 1.572 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.453 5.710 3.072 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.035 5.694 1.370 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.746 3.501 1.638 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.953 6.953 2.423 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.703 7.025 2.192 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.011 3.590 1.343 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.871 5.115 1.579 1.00 0.00 H new ATOM 89 N LEU A 6 -12.014 1.272 6.122 1.00 0.00 N ATOM 90 CA LEU A 6 -11.536 1.167 7.489 1.00 0.00 C ATOM 91 C LEU A 6 -10.510 0.037 7.581 1.00 0.00 C ATOM 92 O LEU A 6 -9.387 0.249 8.037 1.00 0.00 O ATOM 93 CB LEU A 6 -12.711 1.013 8.457 1.00 0.00 C ATOM 94 CG LEU A 6 -13.660 2.210 8.557 1.00 0.00 C ATOM 95 CD1 LEU A 6 -15.064 1.764 8.970 1.00 0.00 C ATOM 96 CD2 LEU A 6 -13.098 3.277 9.497 1.00 0.00 C ATOM 0 H LEU A 6 -12.950 0.896 5.967 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.027 2.084 7.786 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -13.290 0.139 8.158 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.313 0.806 9.450 1.00 0.00 H new ATOM 0 HG LEU A 6 -13.744 2.663 7.569 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -15.718 2.634 9.034 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -15.457 1.068 8.229 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -15.018 1.272 9.942 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -13.791 4.116 9.550 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -12.965 2.852 10.492 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.136 3.624 9.120 1.00 0.00 H new ATOM 107 N GLY A 7 -10.932 -1.139 7.145 1.00 0.00 N ATOM 108 CA GLY A 7 -10.065 -2.304 7.172 1.00 0.00 C ATOM 109 C GLY A 7 -8.656 -1.950 6.689 1.00 0.00 C ATOM 110 O GLY A 7 -7.831 -1.474 7.466 1.00 0.00 O ATOM 0 H GLY A 7 -11.865 -1.311 6.770 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.017 -2.702 8.185 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.483 -3.088 6.541 1.00 0.00 H new ATOM 114 N ARG A 8 -8.425 -2.197 5.408 1.00 0.00 N ATOM 115 CA ARG A 8 -7.132 -1.911 4.812 1.00 0.00 C ATOM 116 C ARG A 8 -7.287 -1.620 3.317 1.00 0.00 C ATOM 117 O ARG A 8 -6.950 -2.457 2.481 1.00 0.00 O ATOM 118 CB ARG A 8 -6.168 -3.084 4.999 1.00 0.00 C ATOM 119 CG ARG A 8 -6.882 -4.420 4.787 1.00 0.00 C ATOM 120 CD ARG A 8 -5.886 -5.580 4.801 1.00 0.00 C ATOM 121 NE ARG A 8 -6.480 -6.749 5.489 1.00 0.00 N ATOM 122 CZ ARG A 8 -5.982 -7.991 5.431 1.00 0.00 C ATOM 123 NH1 ARG A 8 -4.877 -8.235 4.713 1.00 0.00 N ATOM 124 NH2 ARG A 8 -6.588 -8.989 6.089 1.00 0.00 N ATOM 0 H ARG A 8 -9.112 -2.592 4.766 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.723 -1.035 5.315 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.340 -2.995 4.296 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.740 -3.051 6.001 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.628 -4.566 5.569 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.415 -4.405 3.836 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.613 -5.848 3.780 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.969 -5.277 5.307 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.323 -6.599 6.043 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.416 -7.475 4.212 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.497 -9.180 4.668 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.429 -8.803 6.635 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.208 -9.934 6.044 1.00 0.00 H new ATOM 135 N LYS A 9 -7.800 -0.434 3.028 1.00 0.00 N ATOM 136 CA LYS A 9 -8.006 -0.023 1.650 1.00 0.00 C ATOM 137 C LYS A 9 -7.380 1.358 1.434 1.00 0.00 C ATOM 138 O LYS A 9 -6.703 1.587 0.433 1.00 0.00 O ATOM 139 CB LYS A 9 -9.490 -0.088 1.286 1.00 0.00 C ATOM 140 CG LYS A 9 -9.708 0.238 -0.192 1.00 0.00 C ATOM 141 CD LYS A 9 -10.068 -1.018 -0.987 1.00 0.00 C ATOM 142 CE LYS A 9 -10.739 -0.657 -2.312 1.00 0.00 C ATOM 143 NZ LYS A 9 -9.957 -1.185 -3.452 1.00 0.00 N ATOM 0 H LYS A 9 -8.079 0.256 3.725 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.505 -0.711 0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.878 -1.083 1.503 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.050 0.614 1.903 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.505 0.975 -0.291 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.805 0.687 -0.605 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.167 -1.601 -1.179 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.735 -1.647 -0.397 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.750 -1.065 -2.337 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.830 0.426 -2.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.428 -0.930 -4.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.001 -0.776 -3.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.892 -2.220 -3.378 1.00 0.00 H new ATOM 153 N ILE A 10 -7.630 2.240 2.392 1.00 0.00 N ATOM 154 CA ILE A 10 -7.100 3.591 2.319 1.00 0.00 C ATOM 155 C ILE A 10 -5.585 3.531 2.111 1.00 0.00 C ATOM 156 O ILE A 10 -5.066 4.075 1.138 1.00 0.00 O ATOM 157 CB ILE A 10 -7.519 4.398 3.549 1.00 0.00 C ATOM 158 CG1 ILE A 10 -9.035 4.348 3.746 1.00 0.00 C ATOM 159 CG2 ILE A 10 -6.999 5.834 3.466 1.00 0.00 C ATOM 160 CD1 ILE A 10 -9.420 4.788 5.159 1.00 0.00 C ATOM 0 H ILE A 10 -8.191 2.045 3.221 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.519 4.118 1.462 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.064 3.942 4.428 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.522 4.994 3.015 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.395 3.335 3.566 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.311 6.386 4.353 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.911 5.824 3.409 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.404 6.317 2.577 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.503 4.743 5.272 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.952 4.125 5.887 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.080 5.810 5.327 1.00 0.00 H new ATOM 171 N ALA A 11 -4.918 2.863 3.041 1.00 0.00 N ATOM 172 CA ALA A 11 -3.473 2.723 2.972 1.00 0.00 C ATOM 173 C ALA A 11 -3.124 1.514 2.103 1.00 0.00 C ATOM 174 O ALA A 11 -3.588 1.404 0.969 1.00 0.00 O ATOM 175 CB ALA A 11 -2.904 2.609 4.387 1.00 0.00 C ATOM 0 H ALA A 11 -5.352 2.413 3.847 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.023 3.602 2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.820 2.504 4.336 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.155 3.506 4.954 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.330 1.736 4.881 1.00 0.00 H new ATOM 181 N HIS A 12 -2.306 0.637 2.666 1.00 0.00 N ATOM 182 CA HIS A 12 -1.889 -0.560 1.956 1.00 0.00 C ATOM 183 C HIS A 12 -1.465 -0.191 0.534 1.00 0.00 C ATOM 184 O HIS A 12 -2.301 0.173 -0.292 1.00 0.00 O ATOM 185 CB HIS A 12 -2.986 -1.626 1.991 1.00 0.00 C ATOM 186 CG HIS A 12 -2.718 -2.754 2.956 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.588 -2.805 3.757 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.442 -3.874 3.242 1.00 0.00 C ATOM 189 CE1 HIS A 12 -1.641 -3.909 4.485 1.00 0.00 C ATOM 190 NE2 HIS A 12 -2.791 -4.570 4.165 1.00 0.00 N ATOM 0 H HIS A 12 -1.921 0.732 3.606 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.024 -0.999 2.454 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.931 -1.151 2.257 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.108 -2.040 0.990 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.385 -4.148 2.793 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.904 -4.230 5.206 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.100 -5.454 4.569 1.00 0.00 H new ATOM 197 N GLY A 13 -0.167 -0.299 0.289 1.00 0.00 N ATOM 198 CA GLY A 13 0.378 0.021 -1.019 1.00 0.00 C ATOM 199 C GLY A 13 0.980 1.426 -1.037 1.00 0.00 C ATOM 200 O GLY A 13 1.550 1.850 -2.041 1.00 0.00 O ATOM 0 H GLY A 13 0.523 -0.604 0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.142 -0.709 -1.286 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.408 -0.051 -1.771 1.00 0.00 H new ATOM 204 N VAL A 14 0.834 2.111 0.089 1.00 0.00 N ATOM 205 CA VAL A 14 1.357 3.460 0.216 1.00 0.00 C ATOM 206 C VAL A 14 2.051 3.607 1.571 1.00 0.00 C ATOM 207 O VAL A 14 3.127 4.197 1.661 1.00 0.00 O ATOM 208 CB VAL A 14 0.234 4.479 0.005 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.434 4.840 1.334 1.00 0.00 C ATOM 210 CG2 VAL A 14 0.753 5.730 -0.704 1.00 0.00 C ATOM 0 H VAL A 14 0.361 1.756 0.920 1.00 0.00 H new ATOM 0 HA VAL A 14 2.103 3.655 -0.554 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.518 4.020 -0.636 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.228 5.565 1.157 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.857 3.942 1.785 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.306 5.270 2.008 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.066 6.437 -0.841 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.534 6.192 -0.101 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.161 5.454 -1.677 1.00 0.00 H new ATOM 220 N LYS A 15 1.407 3.064 2.593 1.00 0.00 N ATOM 221 CA LYS A 15 1.949 3.127 3.939 1.00 0.00 C ATOM 222 C LYS A 15 3.172 2.210 4.036 1.00 0.00 C ATOM 223 O LYS A 15 4.118 2.507 4.764 1.00 0.00 O ATOM 224 CB LYS A 15 0.863 2.816 4.969 1.00 0.00 C ATOM 225 CG LYS A 15 0.178 4.096 5.450 1.00 0.00 C ATOM 226 CD LYS A 15 -0.397 3.916 6.854 1.00 0.00 C ATOM 227 CE LYS A 15 -0.118 5.144 7.723 1.00 0.00 C ATOM 228 NZ LYS A 15 0.227 4.736 9.103 1.00 0.00 N ATOM 0 H LYS A 15 0.514 2.578 2.516 1.00 0.00 H new ATOM 0 HA LYS A 15 2.290 4.137 4.166 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.123 2.146 4.531 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.302 2.293 5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.894 4.918 5.449 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.620 4.367 4.759 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.472 3.747 6.792 1.00 0.00 H new ATOM 0 HD3 LYS A 15 0.038 3.031 7.318 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.700 5.722 7.293 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.994 5.793 7.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.413 5.582 9.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.565 4.204 9.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.076 4.135 9.085 1.00 0.00 H new ATOM 238 N LYS A 16 3.110 1.115 3.292 1.00 0.00 N ATOM 239 CA LYS A 16 4.200 0.154 3.284 1.00 0.00 C ATOM 240 C LYS A 16 4.935 0.234 1.945 1.00 0.00 C ATOM 241 O LYS A 16 6.152 0.057 1.889 1.00 0.00 O ATOM 242 CB LYS A 16 3.680 -1.246 3.619 1.00 0.00 C ATOM 243 CG LYS A 16 2.151 -1.282 3.603 1.00 0.00 C ATOM 244 CD LYS A 16 1.572 -0.446 4.747 1.00 0.00 C ATOM 245 CE LYS A 16 0.825 -1.330 5.749 1.00 0.00 C ATOM 246 NZ LYS A 16 1.624 -1.502 6.984 1.00 0.00 N ATOM 0 H LYS A 16 2.322 0.872 2.691 1.00 0.00 H new ATOM 0 HA LYS A 16 4.927 0.394 4.060 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.072 -1.965 2.899 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.044 -1.548 4.601 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.784 -0.903 2.649 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.807 -2.313 3.690 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.375 0.087 5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.894 0.307 4.345 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.138 -0.881 5.991 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.620 -2.303 5.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.103 -2.104 7.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.533 -1.950 6.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.798 -0.573 7.417 1.00 0.00 H new ATOM 256 N TYR A 17 4.166 0.497 0.899 1.00 0.00 N ATOM 257 CA TYR A 17 4.730 0.601 -0.436 1.00 0.00 C ATOM 258 C TYR A 17 5.282 2.006 -0.691 1.00 0.00 C ATOM 259 O TYR A 17 6.382 2.158 -1.220 1.00 0.00 O ATOM 260 CB TYR A 17 3.574 0.338 -1.404 1.00 0.00 C ATOM 261 CG TYR A 17 3.389 -1.136 -1.767 1.00 0.00 C ATOM 262 CD1 TYR A 17 3.401 -2.098 -0.776 1.00 0.00 C ATOM 263 CD2 TYR A 17 3.211 -1.506 -3.084 1.00 0.00 C ATOM 264 CE1 TYR A 17 3.229 -3.485 -1.118 1.00 0.00 C ATOM 265 CE2 TYR A 17 3.036 -2.893 -3.426 1.00 0.00 C ATOM 266 CZ TYR A 17 3.054 -3.814 -2.427 1.00 0.00 C ATOM 267 OH TYR A 17 2.890 -5.126 -2.750 1.00 0.00 O ATOM 0 H TYR A 17 3.157 0.641 0.949 1.00 0.00 H new ATOM 0 HA TYR A 17 5.550 -0.106 -0.562 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.651 0.711 -0.961 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.742 0.908 -2.318 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.539 -1.809 0.255 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.203 -0.754 -3.859 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.239 -4.248 -0.353 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.894 -3.195 -4.453 1.00 0.00 H new ATOM 0 HH TYR A 17 2.775 -5.212 -3.719 1.00 0.00 H new ATOM 276 N GLY A 18 4.494 2.997 -0.301 1.00 0.00 N ATOM 277 CA GLY A 18 4.890 4.383 -0.479 1.00 0.00 C ATOM 278 C GLY A 18 6.308 4.619 0.043 1.00 0.00 C ATOM 279 O GLY A 18 7.145 5.189 -0.656 1.00 0.00 O ATOM 0 H GLY A 18 3.582 2.867 0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.839 4.647 -1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.192 5.035 0.046 1.00 0.00 H new ATOM 283 N PRO A 19 6.543 4.157 1.301 1.00 0.00 N ATOM 284 CA PRO A 19 7.845 4.313 1.925 1.00 0.00 C ATOM 285 C PRO A 19 8.856 3.326 1.337 1.00 0.00 C ATOM 286 O PRO A 19 10.030 3.655 1.179 1.00 0.00 O ATOM 287 CB PRO A 19 7.598 4.097 3.409 1.00 0.00 C ATOM 288 CG PRO A 19 6.265 3.374 3.509 1.00 0.00 C ATOM 289 CD PRO A 19 5.577 3.476 2.159 1.00 0.00 C ATOM 0 HA PRO A 19 8.283 5.295 1.747 1.00 0.00 H new ATOM 0 HB2 PRO A 19 8.397 3.506 3.856 1.00 0.00 H new ATOM 0 HB3 PRO A 19 7.568 5.047 3.942 1.00 0.00 H new ATOM 0 HG2 PRO A 19 6.417 2.330 3.782 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.646 3.820 4.287 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.325 2.490 1.767 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.646 4.038 2.231 1.00 0.00 H new ATOM 294 N THR A 20 8.362 2.136 1.028 1.00 0.00 N ATOM 295 CA THR A 20 9.207 1.100 0.461 1.00 0.00 C ATOM 296 C THR A 20 10.631 1.213 1.010 1.00 0.00 C ATOM 297 O THR A 20 11.599 0.982 0.286 1.00 0.00 O ATOM 298 CB THR A 20 9.132 1.208 -1.062 1.00 0.00 C ATOM 299 OG1 THR A 20 10.220 0.411 -1.523 1.00 0.00 O ATOM 300 CG2 THR A 20 9.464 2.616 -1.566 1.00 0.00 C ATOM 0 H THR A 20 7.387 1.867 1.160 1.00 0.00 H new ATOM 0 HA THR A 20 8.860 0.107 0.747 1.00 0.00 H new ATOM 0 HB THR A 20 8.133 0.927 -1.396 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.034 0.654 -1.034 1.00 0.00 H new ATOM 0 HG21 THR A 20 9.396 2.638 -2.654 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.757 3.330 -1.144 1.00 0.00 H new ATOM 0 HG23 THR A 20 10.476 2.883 -1.260 1.00 0.00 H new ATOM 308 N VAL A 21 10.714 1.569 2.283 1.00 0.00 N ATOM 309 CA VAL A 21 12.004 1.716 2.937 1.00 0.00 C ATOM 310 C VAL A 21 12.946 0.613 2.450 1.00 0.00 C ATOM 311 O VAL A 21 14.161 0.802 2.413 1.00 0.00 O ATOM 312 CB VAL A 21 11.823 1.721 4.456 1.00 0.00 C ATOM 313 CG1 VAL A 21 10.412 1.273 4.842 1.00 0.00 C ATOM 314 CG2 VAL A 21 12.881 0.850 5.137 1.00 0.00 C ATOM 0 H VAL A 21 9.909 1.760 2.880 1.00 0.00 H new ATOM 0 HA VAL A 21 12.459 2.671 2.675 1.00 0.00 H new ATOM 0 HB VAL A 21 11.956 2.745 4.806 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.310 1.286 5.927 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.682 1.951 4.401 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.237 0.262 4.473 1.00 0.00 H new ATOM 0 HG21 VAL A 21 12.730 0.871 6.216 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.794 -0.176 4.778 1.00 0.00 H new ATOM 0 HG23 VAL A 21 13.874 1.233 4.902 1.00 0.00 H new ATOM 324 N LEU A 22 12.350 -0.514 2.089 1.00 0.00 N ATOM 325 CA LEU A 22 13.121 -1.647 1.606 1.00 0.00 C ATOM 326 C LEU A 22 13.803 -1.271 0.289 1.00 0.00 C ATOM 327 O LEU A 22 14.289 -2.140 -0.433 1.00 0.00 O ATOM 328 CB LEU A 22 12.238 -2.892 1.509 1.00 0.00 C ATOM 329 CG LEU A 22 12.695 -4.104 2.325 1.00 0.00 C ATOM 330 CD1 LEU A 22 14.069 -4.591 1.861 1.00 0.00 C ATOM 331 CD2 LEU A 22 12.671 -3.794 3.823 1.00 0.00 C ATOM 0 H LEU A 22 11.342 -0.667 2.121 1.00 0.00 H new ATOM 0 HA LEU A 22 13.912 -1.899 2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.230 -2.624 1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 22 12.174 -3.187 0.462 1.00 0.00 H new ATOM 0 HG LEU A 22 11.991 -4.919 2.153 1.00 0.00 H new ATOM 0 HD11 LEU A 22 14.370 -5.453 2.457 1.00 0.00 H new ATOM 0 HD12 LEU A 22 14.018 -4.877 0.810 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.799 -3.791 1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 22 13.000 -4.671 4.381 1.00 0.00 H new ATOM 0 HD22 LEU A 22 13.339 -2.959 4.032 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.657 -3.532 4.124 1.00 0.00 H new ATOM 342 N ARG A 23 13.816 0.026 0.015 1.00 0.00 N ATOM 343 CA ARG A 23 14.429 0.528 -1.202 1.00 0.00 C ATOM 344 C ARG A 23 15.167 1.839 -0.923 1.00 0.00 C ATOM 345 O ARG A 23 15.677 2.476 -1.844 1.00 0.00 O ATOM 346 CB ARG A 23 13.380 0.762 -2.291 1.00 0.00 C ATOM 347 CG ARG A 23 12.814 2.182 -2.209 1.00 0.00 C ATOM 348 CD ARG A 23 11.724 2.399 -3.262 1.00 0.00 C ATOM 349 NE ARG A 23 12.327 2.425 -4.615 1.00 0.00 N ATOM 350 CZ ARG A 23 11.702 2.892 -5.705 1.00 0.00 C ATOM 351 NH1 ARG A 23 10.457 3.373 -5.608 1.00 0.00 N ATOM 352 NH2 ARG A 23 12.326 2.877 -6.891 1.00 0.00 N ATOM 0 H ARG A 23 13.411 0.744 0.616 1.00 0.00 H new ATOM 0 HA ARG A 23 15.137 -0.224 -1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.826 0.600 -3.272 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.572 0.038 -2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.404 2.357 -1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.616 2.906 -2.355 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.983 1.602 -3.200 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.202 3.336 -3.069 1.00 0.00 H new ATOM 0 HE ARG A 23 13.275 2.066 -4.724 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.984 3.384 -4.705 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.981 3.728 -6.437 1.00 0.00 H new ATOM 0 HH21 ARG A 23 13.275 2.511 -6.963 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.852 3.232 -7.721 1.00 0.00 H new ATOM 363 N ILE A 24 15.201 2.202 0.351 1.00 0.00 N ATOM 364 CA ILE A 24 15.869 3.425 0.761 1.00 0.00 C ATOM 365 C ILE A 24 16.566 3.194 2.103 1.00 0.00 C ATOM 366 O ILE A 24 17.700 3.634 2.302 1.00 0.00 O ATOM 367 CB ILE A 24 14.883 4.596 0.776 1.00 0.00 C ATOM 368 CG1 ILE A 24 13.659 4.270 1.635 1.00 0.00 C ATOM 369 CG2 ILE A 24 14.493 5.001 -0.647 1.00 0.00 C ATOM 370 CD1 ILE A 24 13.020 5.547 2.186 1.00 0.00 C ATOM 0 H ILE A 24 14.777 1.671 1.112 1.00 0.00 H new ATOM 0 HA ILE A 24 16.641 3.697 0.041 1.00 0.00 H new ATOM 0 HB ILE A 24 15.377 5.454 1.232 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.929 3.721 1.040 1.00 0.00 H new ATOM 0 HG13 ILE A 24 13.952 3.620 2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.792 5.835 -0.609 1.00 0.00 H new ATOM 0 HG22 ILE A 24 15.385 5.302 -1.197 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.024 4.155 -1.150 1.00 0.00 H new ATOM 0 HD11 ILE A 24 12.153 5.287 2.793 1.00 0.00 H new ATOM 0 HD12 ILE A 24 13.745 6.081 2.800 1.00 0.00 H new ATOM 0 HD13 ILE A 24 12.706 6.183 1.358 1.00 0.00 H new ATOM 381 N ILE A 25 15.864 2.504 2.989 1.00 0.00 N ATOM 382 CA ILE A 25 16.402 2.210 4.306 1.00 0.00 C ATOM 383 C ILE A 25 16.767 0.726 4.382 1.00 0.00 C ATOM 384 O ILE A 25 17.659 0.340 5.135 1.00 0.00 O ATOM 385 CB ILE A 25 15.428 2.659 5.396 1.00 0.00 C ATOM 386 CG1 ILE A 25 14.290 3.493 4.804 1.00 0.00 C ATOM 387 CG2 ILE A 25 16.162 3.403 6.515 1.00 0.00 C ATOM 388 CD1 ILE A 25 13.393 4.059 5.908 1.00 0.00 C ATOM 0 H ILE A 25 14.926 2.140 2.821 1.00 0.00 H new ATOM 0 HA ILE A 25 17.318 2.775 4.478 1.00 0.00 H new ATOM 0 HB ILE A 25 14.979 1.771 5.840 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.703 4.310 4.212 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.697 2.877 4.128 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.446 3.711 7.277 1.00 0.00 H new ATOM 0 HG22 ILE A 25 16.907 2.745 6.962 1.00 0.00 H new ATOM 0 HG23 ILE A 25 16.656 4.283 6.104 1.00 0.00 H new ATOM 0 HD11 ILE A 25 12.592 4.648 5.460 1.00 0.00 H new ATOM 0 HD12 ILE A 25 12.963 3.239 6.483 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.985 4.694 6.568 1.00 0.00 H new ATOM 399 N ARG A 26 16.058 -0.066 3.590 1.00 0.00 N ATOM 400 CA ARG A 26 16.297 -1.499 3.558 1.00 0.00 C ATOM 401 C ARG A 26 16.473 -2.041 4.980 1.00 0.00 C ATOM 402 O ARG A 26 17.031 -3.119 5.172 1.00 0.00 O ATOM 403 CB ARG A 26 17.543 -1.834 2.735 1.00 0.00 C ATOM 404 CG ARG A 26 17.864 -0.710 1.748 1.00 0.00 C ATOM 405 CD ARG A 26 17.850 -1.224 0.308 1.00 0.00 C ATOM 406 NE ARG A 26 19.121 -1.921 0.008 1.00 0.00 N ATOM 407 CZ ARG A 26 20.295 -1.300 -0.170 1.00 0.00 C ATOM 408 NH1 ARG A 26 20.368 0.034 -0.077 1.00 0.00 N ATOM 409 NH2 ARG A 26 21.397 -2.015 -0.438 1.00 0.00 N ATOM 0 H ARG A 26 15.319 0.257 2.966 1.00 0.00 H new ATOM 0 HA ARG A 26 15.431 -1.967 3.091 1.00 0.00 H new ATOM 0 HB2 ARG A 26 18.392 -1.992 3.401 1.00 0.00 H new ATOM 0 HB3 ARG A 26 17.385 -2.766 2.192 1.00 0.00 H new ATOM 0 HG2 ARG A 26 17.136 0.094 1.858 1.00 0.00 H new ATOM 0 HG3 ARG A 26 18.842 -0.288 1.978 1.00 0.00 H new ATOM 0 HD2 ARG A 26 17.010 -1.903 0.164 1.00 0.00 H new ATOM 0 HD3 ARG A 26 17.710 -0.392 -0.383 1.00 0.00 H new ATOM 0 HE ARG A 26 19.102 -2.938 -0.068 1.00 0.00 H new ATOM 0 HH11 ARG A 26 19.530 0.577 0.129 1.00 0.00 H new ATOM 0 HH12 ARG A 26 21.262 0.507 -0.212 1.00 0.00 H new ATOM 0 HH21 ARG A 26 21.342 -3.031 -0.506 1.00 0.00 H new ATOM 0 HH22 ARG A 26 22.291 -1.543 -0.574 1.00 0.00 H new ATOM 420 N ILE A 27 15.988 -1.264 5.938 1.00 0.00 N ATOM 421 CA ILE A 27 16.084 -1.652 7.335 1.00 0.00 C ATOM 422 C ILE A 27 14.679 -1.788 7.921 1.00 0.00 C ATOM 423 O ILE A 27 14.344 -2.817 8.506 1.00 0.00 O ATOM 424 CB ILE A 27 16.980 -0.674 8.101 1.00 0.00 C ATOM 425 CG1 ILE A 27 18.363 -0.573 7.453 1.00 0.00 C ATOM 426 CG2 ILE A 27 17.067 -1.055 9.581 1.00 0.00 C ATOM 427 CD1 ILE A 27 18.735 0.887 7.183 1.00 0.00 C ATOM 0 H ILE A 27 15.528 -0.369 5.774 1.00 0.00 H new ATOM 0 HA ILE A 27 16.562 -2.627 7.428 1.00 0.00 H new ATOM 0 HB ILE A 27 16.527 0.316 8.049 1.00 0.00 H new ATOM 0 HG12 ILE A 27 19.109 -1.028 8.105 1.00 0.00 H new ATOM 0 HG13 ILE A 27 18.373 -1.134 6.518 1.00 0.00 H new ATOM 0 HG21 ILE A 27 17.709 -0.345 10.102 1.00 0.00 H new ATOM 0 HG22 ILE A 27 16.070 -1.034 10.021 1.00 0.00 H new ATOM 0 HG23 ILE A 27 17.484 -2.058 9.675 1.00 0.00 H new ATOM 0 HD11 ILE A 27 19.722 0.932 6.722 1.00 0.00 H new ATOM 0 HD12 ILE A 27 18.001 1.331 6.511 1.00 0.00 H new ATOM 0 HD13 ILE A 27 18.748 1.439 8.123 1.00 0.00 H new ATOM 438 N ALA A 28 13.894 -0.733 7.746 1.00 0.00 N ATOM 439 CA ALA A 28 12.533 -0.721 8.251 1.00 0.00 C ATOM 440 C ALA A 28 12.558 -0.804 9.778 1.00 0.00 C ATOM 441 O ALA A 28 11.692 -1.432 10.384 1.00 0.00 O ATOM 442 CB ALA A 28 11.745 -1.871 7.618 1.00 0.00 C ATOM 0 H ALA A 28 14.176 0.119 7.261 1.00 0.00 H new ATOM 0 HA ALA A 28 12.031 0.208 7.980 1.00 0.00 H new ATOM 0 HB1 ALA A 28 10.723 -1.863 7.996 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.732 -1.750 6.535 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.219 -2.819 7.872 1.00 0.00 H new ATOM 448 N GLY A 29 13.561 -0.159 10.356 1.00 0.00 N ATOM 449 CA GLY A 29 13.710 -0.149 11.801 1.00 0.00 C ATOM 450 C GLY A 29 13.306 1.205 12.385 1.00 0.00 C ATOM 451 O GLY A 29 13.416 1.423 13.591 1.00 0.00 O ATOM 0 H GLY A 29 14.278 0.360 9.850 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.095 -0.936 12.239 1.00 0.00 H new ATOM 0 HA3 GLY A 29 14.745 -0.369 12.065 1.00 0.00 H new TER 455 GLY A 29