USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 253 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 Set 1.1: A 15 GLN : amide:sc= -1.82! C(o=-4.4!,f=-10!) USER MOD Set 1.2: A 19 MET CE :methyl -132:sc= -2.56 (180deg=-4.75!) USER MOD Single : A 1 HIS : no HD1:sc= -1.52! C(o=-1.5!,f=-1.3!) USER MOD Single : A 1 HIS N :NH3+ 173:sc= 0 (180deg=-0.035) USER MOD Single : A 4 LYS NZ :NH3+ -108:sc= -2.82! (180deg=-5.66!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.095) USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.0437 (180deg=-0.251) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0258 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 18.398 2.423 -3.088 1.00 8.18 N ATOM 2 CA HIS A 1 17.067 1.790 -2.900 1.00 7.79 C ATOM 3 C HIS A 1 17.169 0.266 -3.009 1.00 6.88 C ATOM 4 O HIS A 1 16.338 -0.382 -3.641 1.00 6.75 O ATOM 5 CB HIS A 1 16.096 2.357 -3.954 1.00 8.46 C ATOM 6 CG HIS A 1 16.005 1.559 -5.225 1.00 9.04 C ATOM 7 ND1 HIS A 1 17.065 1.375 -6.094 1.00 9.43 N ATOM 8 CD2 HIS A 1 14.961 0.881 -5.764 1.00 9.56 C ATOM 9 CE1 HIS A 1 16.673 0.622 -7.107 1.00 10.13 C ATOM 10 NE2 HIS A 1 15.405 0.310 -6.929 1.00 10.21 N ATOM 0 H1 HIS A 1 18.288 3.456 -3.129 1.00 8.18 H new ATOM 0 H2 HIS A 1 19.018 2.172 -2.291 1.00 8.18 H new ATOM 0 H3 HIS A 1 18.821 2.085 -3.976 1.00 8.18 H new ATOM 0 HA HIS A 1 16.691 2.018 -1.903 1.00 7.79 H new ATOM 0 HB2 HIS A 1 15.102 2.424 -3.512 1.00 8.46 H new ATOM 0 HB3 HIS A 1 16.404 3.373 -4.201 1.00 8.46 H new ATOM 0 HD2 HIS A 1 13.965 0.805 -5.352 1.00 9.56 H new ATOM 0 HE1 HIS A 1 17.288 0.314 -7.940 1.00 10.13 H new ATOM 0 HE2 HIS A 1 14.843 -0.265 -7.558 1.00 10.21 H new ATOM 21 N VAL A 2 18.201 -0.299 -2.388 1.00 6.57 N ATOM 22 CA VAL A 2 18.409 -1.742 -2.414 1.00 6.00 C ATOM 23 C VAL A 2 17.337 -2.458 -1.598 1.00 5.36 C ATOM 24 O VAL A 2 16.846 -3.518 -1.985 1.00 5.72 O ATOM 25 CB VAL A 2 19.803 -2.120 -1.869 1.00 6.61 C ATOM 26 CG1 VAL A 2 19.984 -3.633 -1.847 1.00 6.96 C ATOM 27 CG2 VAL A 2 20.898 -1.459 -2.698 1.00 7.14 C ATOM 0 H VAL A 2 18.904 0.220 -1.862 1.00 6.57 H new ATOM 0 HA VAL A 2 18.343 -2.059 -3.455 1.00 6.00 H new ATOM 0 HB VAL A 2 19.879 -1.755 -0.845 1.00 6.61 H new ATOM 0 HG11 VAL A 2 20.973 -3.875 -1.459 1.00 6.96 H new ATOM 0 HG12 VAL A 2 19.224 -4.081 -1.207 1.00 6.96 H new ATOM 0 HG13 VAL A 2 19.884 -4.026 -2.859 1.00 6.96 H new ATOM 0 HG21 VAL A 2 21.874 -1.737 -2.299 1.00 7.14 H new ATOM 0 HG22 VAL A 2 20.821 -1.791 -3.733 1.00 7.14 H new ATOM 0 HG23 VAL A 2 20.783 -0.376 -2.655 1.00 7.14 H new ATOM 37 N ASP A 3 16.984 -1.868 -0.462 1.00 4.80 N ATOM 38 CA ASP A 3 15.974 -2.442 0.420 1.00 4.57 C ATOM 39 C ASP A 3 14.629 -2.557 -0.295 1.00 3.91 C ATOM 40 O ASP A 3 14.143 -1.596 -0.884 1.00 4.19 O ATOM 41 CB ASP A 3 15.828 -1.586 1.681 1.00 4.92 C ATOM 42 CG ASP A 3 14.803 -2.137 2.660 1.00 5.34 C ATOM 43 OD1 ASP A 3 14.584 -1.496 3.708 1.00 5.78 O ATOM 44 OD2 ASP A 3 14.214 -3.206 2.378 1.00 5.56 O ATOM 0 H ASP A 3 17.383 -0.990 -0.129 1.00 4.80 H new ATOM 0 HA ASP A 3 16.297 -3.443 0.704 1.00 4.57 H new ATOM 0 HB2 ASP A 3 16.795 -1.515 2.179 1.00 4.92 H new ATOM 0 HB3 ASP A 3 15.541 -0.574 1.395 1.00 4.92 H new ATOM 49 N LYS A 4 14.031 -3.739 -0.226 1.00 3.50 N ATOM 50 CA LYS A 4 12.737 -3.989 -0.858 1.00 3.23 C ATOM 51 C LYS A 4 11.674 -3.041 -0.317 1.00 2.56 C ATOM 52 O LYS A 4 10.705 -2.707 -1.006 1.00 2.97 O ATOM 53 CB LYS A 4 12.300 -5.434 -0.615 1.00 3.82 C ATOM 54 CG LYS A 4 13.313 -6.468 -1.076 1.00 4.30 C ATOM 55 CD LYS A 4 12.799 -7.891 -0.890 1.00 4.96 C ATOM 56 CE LYS A 4 12.470 -8.201 0.566 1.00 5.64 C ATOM 57 NZ LYS A 4 11.214 -7.536 1.018 1.00 6.36 N ATOM 0 H LYS A 4 14.421 -4.545 0.263 1.00 3.50 H new ATOM 0 HA LYS A 4 12.848 -3.817 -1.929 1.00 3.23 H new ATOM 0 HB2 LYS A 4 12.113 -5.573 0.450 1.00 3.82 H new ATOM 0 HB3 LYS A 4 11.356 -5.609 -1.130 1.00 3.82 H new ATOM 0 HG2 LYS A 4 13.548 -6.302 -2.127 1.00 4.30 H new ATOM 0 HG3 LYS A 4 14.241 -6.341 -0.518 1.00 4.30 H new ATOM 0 HD2 LYS A 4 11.908 -8.036 -1.500 1.00 4.96 H new ATOM 0 HD3 LYS A 4 13.549 -8.596 -1.249 1.00 4.96 H new ATOM 0 HE2 LYS A 4 12.373 -9.279 0.692 1.00 5.64 H new ATOM 0 HE3 LYS A 4 13.297 -7.879 1.199 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 11.447 -6.758 1.668 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 10.706 -7.157 0.194 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 10.612 -8.228 1.508 1.00 6.36 H new ATOM 71 N LYS A 5 11.850 -2.626 0.931 1.00 2.10 N ATOM 72 CA LYS A 5 10.902 -1.730 1.578 1.00 1.83 C ATOM 73 C LYS A 5 10.814 -0.403 0.836 1.00 1.47 C ATOM 74 O LYS A 5 9.818 0.311 0.927 1.00 1.71 O ATOM 75 CB LYS A 5 11.288 -1.496 3.038 1.00 2.52 C ATOM 76 CG LYS A 5 11.250 -2.762 3.880 1.00 3.17 C ATOM 77 CD LYS A 5 11.624 -2.493 5.331 1.00 3.80 C ATOM 78 CE LYS A 5 10.623 -1.573 6.013 1.00 4.60 C ATOM 79 NZ LYS A 5 10.922 -1.403 7.462 1.00 5.23 N ATOM 0 H LYS A 5 12.641 -2.896 1.515 1.00 2.10 H new ATOM 0 HA LYS A 5 9.921 -2.204 1.550 1.00 1.83 H new ATOM 0 HB2 LYS A 5 12.291 -1.071 3.078 1.00 2.52 H new ATOM 0 HB3 LYS A 5 10.612 -0.759 3.472 1.00 2.52 H new ATOM 0 HG2 LYS A 5 10.251 -3.196 3.838 1.00 3.17 H new ATOM 0 HG3 LYS A 5 11.935 -3.498 3.459 1.00 3.17 H new ATOM 0 HD2 LYS A 5 11.678 -3.437 5.873 1.00 3.80 H new ATOM 0 HD3 LYS A 5 12.617 -2.045 5.373 1.00 3.80 H new ATOM 0 HE2 LYS A 5 10.633 -0.599 5.524 1.00 4.60 H new ATOM 0 HE3 LYS A 5 9.618 -1.979 5.895 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 10.217 -0.769 7.890 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 10.887 -2.329 7.935 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 11.871 -0.992 7.575 1.00 5.23 H new ATOM 93 N VAL A 6 11.860 -0.076 0.094 1.00 1.55 N ATOM 94 CA VAL A 6 11.889 1.169 -0.665 1.00 1.78 C ATOM 95 C VAL A 6 10.957 1.087 -1.876 1.00 1.59 C ATOM 96 O VAL A 6 11.254 1.633 -2.942 1.00 2.17 O ATOM 97 CB VAL A 6 13.317 1.495 -1.144 1.00 2.51 C ATOM 98 CG1 VAL A 6 14.310 1.390 0.009 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.720 0.591 -2.302 1.00 3.03 C ATOM 0 H VAL A 6 12.697 -0.651 -0.000 1.00 1.55 H new ATOM 0 HA VAL A 6 11.549 1.963 -0.001 1.00 1.78 H new ATOM 0 HB VAL A 6 13.330 2.523 -1.505 1.00 2.51 H new ATOM 0 HG11 VAL A 6 15.312 1.624 -0.351 1.00 3.26 H new ATOM 0 HG12 VAL A 6 14.033 2.094 0.793 1.00 3.26 H new ATOM 0 HG13 VAL A 6 14.296 0.377 0.410 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.732 0.840 -2.623 1.00 3.03 H new ATOM 0 HG22 VAL A 6 13.687 -0.450 -1.980 1.00 3.03 H new ATOM 0 HG23 VAL A 6 13.030 0.735 -3.133 1.00 3.03 H new ATOM 109 N ALA A 7 9.832 0.401 -1.705 1.00 1.19 N ATOM 110 CA ALA A 7 8.864 0.241 -2.778 1.00 1.43 C ATOM 111 C ALA A 7 7.562 -0.355 -2.260 1.00 1.25 C ATOM 112 O ALA A 7 6.480 0.106 -2.618 1.00 1.76 O ATOM 113 CB ALA A 7 9.440 -0.632 -3.886 1.00 1.84 C ATOM 0 H ALA A 7 9.570 -0.053 -0.830 1.00 1.19 H new ATOM 0 HA ALA A 7 8.646 1.229 -3.184 1.00 1.43 H new ATOM 0 HB1 ALA A 7 8.704 -0.743 -4.682 1.00 1.84 H new ATOM 0 HB2 ALA A 7 10.340 -0.165 -4.286 1.00 1.84 H new ATOM 0 HB3 ALA A 7 9.689 -1.614 -3.483 1.00 1.84 H new ATOM 119 N ASP A 8 7.662 -1.382 -1.418 1.00 0.98 N ATOM 120 CA ASP A 8 6.467 -2.026 -0.871 1.00 1.22 C ATOM 121 C ASP A 8 5.532 -0.988 -0.251 1.00 1.07 C ATOM 122 O ASP A 8 4.314 -1.052 -0.428 1.00 1.30 O ATOM 123 CB ASP A 8 6.837 -3.121 0.146 1.00 1.48 C ATOM 124 CG ASP A 8 7.516 -2.607 1.408 1.00 2.15 C ATOM 125 OD1 ASP A 8 7.845 -1.408 1.473 1.00 2.64 O ATOM 126 OD2 ASP A 8 7.735 -3.415 2.331 1.00 2.85 O ATOM 0 H ASP A 8 8.545 -1.783 -1.102 1.00 0.98 H new ATOM 0 HA ASP A 8 5.939 -2.510 -1.693 1.00 1.22 H new ATOM 0 HB2 ASP A 8 5.931 -3.658 0.429 1.00 1.48 H new ATOM 0 HB3 ASP A 8 7.496 -3.841 -0.338 1.00 1.48 H new ATOM 131 N LYS A 9 6.106 -0.026 0.459 1.00 0.92 N ATOM 132 CA LYS A 9 5.329 1.029 1.089 1.00 1.12 C ATOM 133 C LYS A 9 4.673 1.892 0.019 1.00 1.02 C ATOM 134 O LYS A 9 3.483 2.191 0.083 1.00 1.60 O ATOM 135 CB LYS A 9 6.219 1.889 1.994 1.00 1.40 C ATOM 136 CG LYS A 9 5.460 2.971 2.753 1.00 2.18 C ATOM 137 CD LYS A 9 4.409 2.382 3.688 1.00 2.82 C ATOM 138 CE LYS A 9 5.035 1.647 4.865 1.00 3.48 C ATOM 139 NZ LYS A 9 5.705 2.581 5.813 1.00 4.01 N ATOM 0 H LYS A 9 7.112 0.044 0.613 1.00 0.92 H new ATOM 0 HA LYS A 9 4.554 0.574 1.707 1.00 1.12 H new ATOM 0 HB2 LYS A 9 6.725 1.242 2.711 1.00 1.40 H new ATOM 0 HB3 LYS A 9 6.993 2.359 1.387 1.00 1.40 H new ATOM 0 HG2 LYS A 9 6.164 3.570 3.330 1.00 2.18 H new ATOM 0 HG3 LYS A 9 4.978 3.642 2.042 1.00 2.18 H new ATOM 0 HD2 LYS A 9 3.767 3.181 4.060 1.00 2.82 H new ATOM 0 HD3 LYS A 9 3.772 1.696 3.130 1.00 2.82 H new ATOM 0 HE2 LYS A 9 4.264 1.085 5.393 1.00 3.48 H new ATOM 0 HE3 LYS A 9 5.761 0.923 4.496 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 5.953 2.072 6.685 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 6.569 2.960 5.375 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 5.061 3.365 6.042 1.00 4.01 H new ATOM 153 N VAL A 10 5.458 2.273 -0.979 1.00 0.73 N ATOM 154 CA VAL A 10 4.956 3.084 -2.075 1.00 0.90 C ATOM 155 C VAL A 10 3.820 2.354 -2.782 1.00 0.94 C ATOM 156 O VAL A 10 2.804 2.949 -3.145 1.00 1.11 O ATOM 157 CB VAL A 10 6.071 3.404 -3.093 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.551 4.316 -4.195 1.00 1.64 C ATOM 159 CG2 VAL A 10 7.271 4.030 -2.393 1.00 1.71 C ATOM 0 H VAL A 10 6.447 2.032 -1.051 1.00 0.73 H new ATOM 0 HA VAL A 10 4.591 4.022 -1.658 1.00 0.90 H new ATOM 0 HB VAL A 10 6.393 2.470 -3.553 1.00 1.22 H new ATOM 0 HG11 VAL A 10 6.354 4.528 -4.901 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.730 3.825 -4.717 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.196 5.249 -3.758 1.00 1.64 H new ATOM 0 HG21 VAL A 10 8.047 4.249 -3.127 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.965 4.954 -1.902 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.661 3.336 -1.649 1.00 1.71 H new ATOM 169 N LEU A 11 4.000 1.052 -2.960 1.00 1.01 N ATOM 170 CA LEU A 11 3.001 0.222 -3.611 1.00 1.36 C ATOM 171 C LEU A 11 1.705 0.223 -2.812 1.00 1.43 C ATOM 172 O LEU A 11 0.650 0.607 -3.325 1.00 1.92 O ATOM 173 CB LEU A 11 3.518 -1.210 -3.772 1.00 1.65 C ATOM 174 CG LEU A 11 2.532 -2.191 -4.418 1.00 2.03 C ATOM 175 CD1 LEU A 11 2.168 -1.741 -5.826 1.00 2.69 C ATOM 176 CD2 LEU A 11 3.118 -3.596 -4.438 1.00 2.62 C ATOM 0 H LEU A 11 4.834 0.548 -2.660 1.00 1.01 H new ATOM 0 HA LEU A 11 2.803 0.636 -4.600 1.00 1.36 H new ATOM 0 HB2 LEU A 11 4.427 -1.186 -4.372 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.795 -1.592 -2.789 1.00 1.65 H new ATOM 0 HG LEU A 11 1.620 -2.205 -3.821 1.00 2.03 H new ATOM 0 HD11 LEU A 11 1.468 -2.451 -6.265 1.00 2.69 H new ATOM 0 HD12 LEU A 11 1.706 -0.754 -5.785 1.00 2.69 H new ATOM 0 HD13 LEU A 11 3.069 -1.695 -6.437 1.00 2.69 H new ATOM 0 HD21 LEU A 11 2.406 -4.281 -4.899 1.00 2.62 H new ATOM 0 HD22 LEU A 11 4.045 -3.595 -5.011 1.00 2.62 H new ATOM 0 HD23 LEU A 11 3.323 -3.919 -3.417 1.00 2.62 H new ATOM 188 N LEU A 12 1.786 -0.196 -1.551 1.00 1.31 N ATOM 189 CA LEU A 12 0.608 -0.228 -0.699 1.00 1.58 C ATOM 190 C LEU A 12 -0.009 1.162 -0.620 1.00 1.48 C ATOM 191 O LEU A 12 -1.229 1.305 -0.640 1.00 1.77 O ATOM 192 CB LEU A 12 0.932 -0.791 0.694 1.00 1.75 C ATOM 193 CG LEU A 12 1.976 -0.028 1.510 1.00 2.21 C ATOM 194 CD1 LEU A 12 1.363 1.199 2.173 1.00 2.77 C ATOM 195 CD2 LEU A 12 2.606 -0.944 2.552 1.00 2.77 C ATOM 0 H LEU A 12 2.646 -0.514 -1.104 1.00 1.31 H new ATOM 0 HA LEU A 12 -0.124 -0.904 -1.142 1.00 1.58 H new ATOM 0 HB2 LEU A 12 0.008 -0.828 1.271 1.00 1.75 H new ATOM 0 HB3 LEU A 12 1.275 -1.819 0.576 1.00 1.75 H new ATOM 0 HG LEU A 12 2.756 0.314 0.830 1.00 2.21 H new ATOM 0 HD11 LEU A 12 2.128 1.723 2.747 1.00 2.77 H new ATOM 0 HD12 LEU A 12 0.964 1.865 1.408 1.00 2.77 H new ATOM 0 HD13 LEU A 12 0.558 0.889 2.840 1.00 2.77 H new ATOM 0 HD21 LEU A 12 3.347 -0.387 3.125 1.00 2.77 H new ATOM 0 HD22 LEU A 12 1.833 -1.317 3.224 1.00 2.77 H new ATOM 0 HD23 LEU A 12 3.089 -1.784 2.053 1.00 2.77 H new ATOM 207 N LEU A 13 0.836 2.189 -0.570 1.00 1.19 N ATOM 208 CA LEU A 13 0.353 3.568 -0.530 1.00 1.27 C ATOM 209 C LEU A 13 -0.441 3.886 -1.793 1.00 1.16 C ATOM 210 O LEU A 13 -1.416 4.636 -1.759 1.00 1.51 O ATOM 211 CB LEU A 13 1.514 4.557 -0.386 1.00 1.35 C ATOM 212 CG LEU A 13 2.132 4.652 1.013 1.00 1.75 C ATOM 213 CD1 LEU A 13 3.294 5.634 1.015 1.00 2.27 C ATOM 214 CD2 LEU A 13 1.080 5.063 2.036 1.00 2.26 C ATOM 0 H LEU A 13 1.852 2.095 -0.556 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.296 3.670 0.340 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.296 4.277 -1.091 1.00 1.35 H new ATOM 0 HB3 LEU A 13 1.163 5.547 -0.677 1.00 1.35 H new ATOM 0 HG LEU A 13 2.512 3.669 1.290 1.00 1.75 H new ATOM 0 HD11 LEU A 13 3.722 5.690 2.016 1.00 2.27 H new ATOM 0 HD12 LEU A 13 4.057 5.297 0.313 1.00 2.27 H new ATOM 0 HD13 LEU A 13 2.938 6.620 0.717 1.00 2.27 H new ATOM 0 HD21 LEU A 13 1.537 5.125 3.023 1.00 2.26 H new ATOM 0 HD22 LEU A 13 0.669 6.035 1.765 1.00 2.26 H new ATOM 0 HD23 LEU A 13 0.280 4.323 2.053 1.00 2.26 H new ATOM 226 N LYS A 14 -0.010 3.309 -2.911 1.00 1.02 N ATOM 227 CA LYS A 14 -0.680 3.526 -4.186 1.00 1.30 C ATOM 228 C LYS A 14 -2.003 2.775 -4.231 1.00 1.38 C ATOM 229 O LYS A 14 -3.057 3.357 -4.494 1.00 1.81 O ATOM 230 CB LYS A 14 0.214 3.070 -5.343 1.00 1.67 C ATOM 231 CG LYS A 14 -0.464 3.134 -6.704 1.00 2.27 C ATOM 232 CD LYS A 14 0.448 2.613 -7.805 1.00 2.79 C ATOM 233 CE LYS A 14 -0.253 2.590 -9.156 1.00 3.38 C ATOM 234 NZ LYS A 14 -1.426 1.671 -9.164 1.00 3.82 N ATOM 0 H LYS A 14 0.799 2.689 -2.958 1.00 1.02 H new ATOM 0 HA LYS A 14 -0.878 4.593 -4.289 1.00 1.30 H new ATOM 0 HB2 LYS A 14 1.110 3.690 -5.364 1.00 1.67 H new ATOM 0 HB3 LYS A 14 0.539 2.046 -5.157 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -1.382 2.547 -6.682 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -0.749 4.163 -6.922 1.00 2.27 H new ATOM 0 HD2 LYS A 14 1.337 3.240 -7.868 1.00 2.79 H new ATOM 0 HD3 LYS A 14 0.784 1.607 -7.553 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -0.581 3.598 -9.411 1.00 3.38 H new ATOM 0 HE3 LYS A 14 0.454 2.281 -9.926 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -1.717 1.488 -10.146 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -1.167 0.774 -8.707 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -2.214 2.109 -8.645 1.00 3.82 H new ATOM 248 N GLN A 15 -1.940 1.476 -3.976 1.00 1.34 N ATOM 249 CA GLN A 15 -3.132 0.640 -3.990 1.00 1.58 C ATOM 250 C GLN A 15 -4.003 0.922 -2.771 1.00 1.07 C ATOM 251 O GLN A 15 -5.137 0.448 -2.683 1.00 1.07 O ATOM 252 CB GLN A 15 -2.749 -0.842 -4.050 1.00 2.44 C ATOM 253 CG GLN A 15 -1.936 -1.314 -2.857 1.00 3.03 C ATOM 254 CD GLN A 15 -1.518 -2.773 -2.958 1.00 3.39 C ATOM 255 OE1 GLN A 15 -0.954 -3.332 -2.022 1.00 3.98 O ATOM 256 NE2 GLN A 15 -1.784 -3.398 -4.097 1.00 3.48 N ATOM 0 H GLN A 15 -1.077 0.978 -3.757 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.709 0.882 -4.883 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -3.658 -1.440 -4.118 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -2.179 -1.024 -4.961 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.045 -0.693 -2.764 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -2.520 -1.172 -1.948 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -2.254 -2.901 -4.854 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -1.518 -4.376 -4.216 1.00 3.48 H new ATOM 265 N LEU A 16 -3.471 1.696 -1.829 1.00 1.29 N ATOM 266 CA LEU A 16 -4.205 2.037 -0.614 1.00 1.69 C ATOM 267 C LEU A 16 -5.657 2.384 -0.941 1.00 1.44 C ATOM 268 O LEU A 16 -6.586 1.848 -0.336 1.00 1.64 O ATOM 269 CB LEU A 16 -3.537 3.212 0.106 1.00 2.52 C ATOM 270 CG LEU A 16 -4.255 3.697 1.370 1.00 3.33 C ATOM 271 CD1 LEU A 16 -4.396 2.564 2.377 1.00 4.10 C ATOM 272 CD2 LEU A 16 -3.509 4.873 1.987 1.00 3.88 C ATOM 0 H LEU A 16 -2.535 2.099 -1.883 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.192 1.168 0.044 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -2.521 2.923 0.373 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -3.458 4.047 -0.591 1.00 2.52 H new ATOM 0 HG LEU A 16 -5.255 4.030 1.091 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -4.908 2.930 3.267 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -4.973 1.753 1.934 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -3.407 2.197 2.653 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -4.032 5.206 2.884 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -2.497 4.564 2.250 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -3.463 5.692 1.269 1.00 3.88 H new ATOM 284 N ARG A 17 -5.846 3.267 -1.917 1.00 1.58 N ATOM 285 CA ARG A 17 -7.188 3.657 -2.327 1.00 2.19 C ATOM 286 C ARG A 17 -8.018 2.411 -2.618 1.00 1.89 C ATOM 287 O ARG A 17 -9.186 2.329 -2.249 1.00 2.35 O ATOM 288 CB ARG A 17 -7.145 4.577 -3.554 1.00 2.89 C ATOM 289 CG ARG A 17 -6.419 3.985 -4.754 1.00 3.35 C ATOM 290 CD ARG A 17 -6.503 4.904 -5.969 1.00 4.06 C ATOM 291 NE ARG A 17 -5.934 6.228 -5.714 1.00 4.71 N ATOM 292 CZ ARG A 17 -4.642 6.459 -5.491 1.00 5.51 C ATOM 293 NH1 ARG A 17 -3.768 5.463 -5.512 1.00 5.81 N ATOM 294 NH2 ARG A 17 -4.227 7.691 -5.248 1.00 6.32 N ATOM 0 H ARG A 17 -5.093 3.722 -2.434 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.653 4.214 -1.513 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -8.166 4.822 -3.846 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -6.660 5.513 -3.276 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -5.373 3.812 -4.499 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -6.851 3.015 -5.000 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -5.979 4.442 -6.806 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -7.546 5.012 -6.267 1.00 4.06 H new ATOM 0 HE ARG A 17 -6.569 7.026 -5.707 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -4.084 4.511 -5.700 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -2.780 5.648 -5.340 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -4.896 8.461 -5.232 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -3.238 7.871 -5.077 1.00 6.32 H new ATOM 308 N ILE A 18 -7.387 1.427 -3.251 1.00 1.49 N ATOM 309 CA ILE A 18 -8.049 0.170 -3.560 1.00 1.87 C ATOM 310 C ILE A 18 -8.325 -0.590 -2.267 1.00 1.67 C ATOM 311 O ILE A 18 -9.412 -1.130 -2.064 1.00 2.25 O ATOM 312 CB ILE A 18 -7.197 -0.711 -4.504 1.00 2.26 C ATOM 313 CG1 ILE A 18 -6.837 0.066 -5.776 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.942 -1.994 -4.852 1.00 3.01 C ATOM 315 CD1 ILE A 18 -5.960 -0.710 -6.738 1.00 3.38 C ATOM 0 H ILE A 18 -6.416 1.479 -3.559 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.984 0.400 -4.070 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.274 -0.980 -3.991 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -7.756 0.353 -6.287 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -6.326 0.987 -5.496 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -7.328 -2.602 -5.517 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -8.151 -2.552 -3.939 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.880 -1.747 -5.349 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -5.748 -0.096 -7.613 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.025 -0.975 -6.245 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -6.476 -1.618 -7.049 1.00 3.38 H new ATOM 327 N MET A 19 -7.336 -0.602 -1.378 1.00 1.23 N ATOM 328 CA MET A 19 -7.474 -1.269 -0.089 1.00 1.79 C ATOM 329 C MET A 19 -8.690 -0.721 0.638 1.00 2.13 C ATOM 330 O MET A 19 -9.387 -1.439 1.356 1.00 2.78 O ATOM 331 CB MET A 19 -6.223 -1.069 0.770 1.00 2.11 C ATOM 332 CG MET A 19 -4.972 -1.716 0.200 1.00 2.73 C ATOM 333 SD MET A 19 -3.532 -1.479 1.260 1.00 3.57 S ATOM 334 CE MET A 19 -2.291 -2.399 0.358 1.00 4.32 C ATOM 0 H MET A 19 -6.430 -0.157 -1.527 1.00 1.23 H new ATOM 0 HA MET A 19 -7.599 -2.337 -0.264 1.00 1.79 H new ATOM 0 HB2 MET A 19 -6.044 -0.000 0.890 1.00 2.11 H new ATOM 0 HB3 MET A 19 -6.409 -1.475 1.764 1.00 2.11 H new ATOM 0 HG2 MET A 19 -5.148 -2.783 0.064 1.00 2.73 H new ATOM 0 HG3 MET A 19 -4.767 -1.298 -0.786 1.00 2.73 H new ATOM 0 HE1 MET A 19 -1.755 -3.056 1.043 1.00 4.32 H new ATOM 0 HE2 MET A 19 -2.772 -2.997 -0.416 1.00 4.32 H new ATOM 0 HE3 MET A 19 -1.588 -1.706 -0.104 1.00 4.32 H new ATOM 344 N ARG A 20 -8.939 0.563 0.439 1.00 2.15 N ATOM 345 CA ARG A 20 -10.073 1.230 1.054 1.00 2.94 C ATOM 346 C ARG A 20 -11.151 1.503 0.015 1.00 3.25 C ATOM 347 O ARG A 20 -11.884 2.486 0.103 1.00 3.90 O ATOM 348 CB ARG A 20 -9.626 2.529 1.726 1.00 3.50 C ATOM 349 CG ARG A 20 -8.732 2.315 2.939 1.00 4.14 C ATOM 350 CD ARG A 20 -9.466 1.584 4.055 1.00 5.00 C ATOM 351 NE ARG A 20 -9.669 0.167 3.757 1.00 5.53 N ATOM 352 CZ ARG A 20 -10.398 -0.649 4.509 1.00 6.35 C ATOM 353 NH1 ARG A 20 -11.097 -0.172 5.526 1.00 6.73 N ATOM 354 NH2 ARG A 20 -10.451 -1.937 4.219 1.00 7.07 N ATOM 0 H ARG A 20 -8.365 1.168 -0.149 1.00 2.15 H new ATOM 0 HA ARG A 20 -10.492 0.576 1.819 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -9.094 3.140 0.997 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.508 3.092 2.031 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -7.852 1.743 2.646 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -8.379 3.279 3.306 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -8.900 1.680 4.981 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -10.433 2.059 4.222 1.00 5.00 H new ATOM 0 HE ARG A 20 -9.225 -0.217 2.923 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -11.077 0.826 5.735 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -11.656 -0.802 6.101 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -9.933 -2.302 3.420 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -11.010 -2.567 4.795 1.00 7.07 H new ATOM 368 N LEU A 21 -11.248 0.607 -0.961 1.00 3.12 N ATOM 369 CA LEU A 21 -12.244 0.727 -2.015 1.00 3.84 C ATOM 370 C LEU A 21 -13.634 0.840 -1.403 1.00 4.24 C ATOM 371 O LEU A 21 -14.468 1.618 -1.858 1.00 5.01 O ATOM 372 CB LEU A 21 -12.154 -0.480 -2.960 1.00 4.12 C ATOM 373 CG LEU A 21 -12.168 -1.859 -2.279 1.00 4.38 C ATOM 374 CD1 LEU A 21 -13.576 -2.252 -1.859 1.00 5.02 C ATOM 375 CD2 LEU A 21 -11.568 -2.916 -3.197 1.00 4.86 C ATOM 0 H LEU A 21 -10.646 -0.212 -1.043 1.00 3.12 H new ATOM 0 HA LEU A 21 -12.051 1.629 -2.595 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -12.987 -0.433 -3.661 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -11.239 -0.393 -3.546 1.00 4.12 H new ATOM 0 HG LEU A 21 -11.557 -1.794 -1.379 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -13.553 -3.231 -1.381 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -13.966 -1.514 -1.157 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -14.220 -2.292 -2.738 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -11.587 -3.885 -2.698 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -12.149 -2.971 -4.117 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -10.538 -2.650 -3.434 1.00 4.86 H new ATOM 387 N LEU A 22 -13.847 0.067 -0.346 1.00 4.08 N ATOM 388 CA LEU A 22 -15.106 0.048 0.396 1.00 4.88 C ATOM 389 C LEU A 22 -14.897 -0.688 1.712 1.00 5.28 C ATOM 390 O LEU A 22 -15.076 -0.133 2.793 1.00 6.01 O ATOM 391 CB LEU A 22 -16.223 -0.656 -0.395 1.00 5.46 C ATOM 392 CG LEU A 22 -16.789 0.104 -1.601 1.00 6.32 C ATOM 393 CD1 LEU A 22 -17.889 -0.708 -2.269 1.00 6.78 C ATOM 394 CD2 LEU A 22 -17.318 1.469 -1.176 1.00 7.00 C ATOM 0 H LEU A 22 -13.145 -0.572 0.026 1.00 4.08 H new ATOM 0 HA LEU A 22 -15.410 1.080 0.571 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -15.841 -1.615 -0.744 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -17.044 -0.870 0.290 1.00 5.46 H new ATOM 0 HG LEU A 22 -15.984 0.257 -2.320 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -18.281 -0.156 -3.123 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -17.483 -1.661 -2.608 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -18.692 -0.890 -1.555 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -17.715 1.992 -2.046 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -18.110 1.339 -0.438 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -16.508 2.053 -0.740 1.00 7.00 H new ATOM 406 N THR A 23 -14.506 -1.949 1.590 1.00 5.18 N ATOM 407 CA THR A 23 -14.254 -2.811 2.735 1.00 5.93 C ATOM 408 C THR A 23 -13.720 -4.161 2.264 1.00 6.53 C ATOM 409 O THR A 23 -14.252 -4.746 1.322 1.00 6.88 O ATOM 410 CB THR A 23 -15.536 -3.030 3.566 1.00 6.18 C ATOM 411 OG1 THR A 23 -16.686 -2.926 2.716 1.00 6.08 O ATOM 412 CG2 THR A 23 -15.643 -2.023 4.707 1.00 6.65 C ATOM 0 H THR A 23 -14.354 -2.404 0.690 1.00 5.18 H new ATOM 0 HA THR A 23 -13.513 -2.319 3.366 1.00 5.93 H new ATOM 0 HB THR A 23 -15.489 -4.027 4.003 1.00 6.18 H new ATOM 0 HG1 THR A 23 -17.498 -3.067 3.246 1.00 6.08 H new ATOM 0 HG21 THR A 23 -16.558 -2.207 5.270 1.00 6.65 H new ATOM 0 HG22 THR A 23 -14.782 -2.129 5.367 1.00 6.65 H new ATOM 0 HG23 THR A 23 -15.665 -1.012 4.299 1.00 6.65 H new ATOM 420 N ARG A 24 -12.663 -4.647 2.910 1.00 6.98 N ATOM 421 CA ARG A 24 -12.065 -5.928 2.540 1.00 7.85 C ATOM 422 C ARG A 24 -10.955 -6.314 3.521 1.00 8.62 C ATOM 423 O ARG A 24 -9.895 -6.796 3.122 1.00 9.31 O ATOM 424 CB ARG A 24 -11.522 -5.864 1.100 1.00 8.36 C ATOM 425 CG ARG A 24 -10.941 -7.176 0.580 1.00 8.60 C ATOM 426 CD ARG A 24 -11.931 -8.330 0.702 1.00 9.15 C ATOM 427 NE ARG A 24 -11.319 -9.616 0.365 1.00 9.58 N ATOM 428 CZ ARG A 24 -10.338 -10.172 1.067 1.00 10.04 C ATOM 429 NH1 ARG A 24 -9.878 -9.580 2.161 1.00 10.14 N ATOM 430 NH2 ARG A 24 -9.821 -11.326 0.679 1.00 10.63 N ATOM 0 H ARG A 24 -12.204 -4.176 3.689 1.00 6.98 H new ATOM 0 HA ARG A 24 -12.836 -6.697 2.587 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -12.327 -5.550 0.436 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -10.750 -5.096 1.051 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -10.652 -7.056 -0.464 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -10.035 -7.416 1.136 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -12.319 -8.369 1.720 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -12.781 -8.150 0.044 1.00 9.15 H new ATOM 0 HE ARG A 24 -11.665 -10.113 -0.455 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -10.278 -8.693 2.467 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -9.125 -10.012 2.696 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -10.176 -11.788 -0.158 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -9.068 -11.754 1.217 1.00 10.63 H new ATOM 444 N LEU A 25 -11.214 -6.113 4.808 1.00 8.76 N ATOM 445 CA LEU A 25 -10.249 -6.453 5.851 1.00 9.72 C ATOM 446 C LEU A 25 -10.852 -6.180 7.226 1.00 10.28 C ATOM 447 O LEU A 25 -11.035 -4.989 7.560 1.00 10.67 O ATOM 448 CB LEU A 25 -8.948 -5.652 5.670 1.00 10.09 C ATOM 449 CG LEU A 25 -7.733 -6.189 6.440 1.00 10.22 C ATOM 450 CD1 LEU A 25 -6.500 -5.348 6.143 1.00 10.59 C ATOM 451 CD2 LEU A 25 -8.006 -6.223 7.938 1.00 10.43 C ATOM 452 OXT LEU A 25 -11.156 -7.155 7.944 1.00 10.54 O ATOM 0 H LEU A 25 -12.086 -5.715 5.156 1.00 8.76 H new ATOM 0 HA LEU A 25 -10.010 -7.514 5.772 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -8.702 -5.626 4.608 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -9.128 -4.623 5.981 1.00 10.09 H new ATOM 0 HG LEU A 25 -7.547 -7.210 6.107 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -5.648 -5.743 6.697 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -6.285 -5.382 5.075 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -6.682 -4.316 6.444 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -7.129 -6.607 8.459 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -8.225 -5.215 8.291 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -8.860 -6.871 8.138 1.00 10.43 H new TER 464 LEU A 25