USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 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 Single : A 1 HIS : no HD1:sc=-0.00351 K(o=-0.0035,f=-0.92) USER MOD Single : A 1 HIS N :NH3+ 174:sc= 0.853 (180deg=0.716) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -166:sc= -0.0125 (180deg=-0.183) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= 1.22 (180deg=1.01) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc=-0.000843 X(o=-0.00084,f=-0.042) USER MOD Single : A 19 MET CE :methyl -145:sc= -0.155 (180deg=-0.776) USER MOD Single : A 23 THR OG1 : rot -23:sc= 0.772 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 16.241 5.000 3.107 1.00 8.18 N ATOM 2 CA HIS A 1 14.811 5.335 3.348 1.00 7.79 C ATOM 3 C HIS A 1 14.028 5.308 2.038 1.00 6.88 C ATOM 4 O HIS A 1 13.242 6.206 1.746 1.00 6.75 O ATOM 5 CB HIS A 1 14.721 6.716 4.010 1.00 8.46 C ATOM 6 CG HIS A 1 15.531 6.829 5.266 1.00 9.04 C ATOM 7 ND1 HIS A 1 16.894 7.054 5.267 1.00 9.43 N ATOM 8 CD2 HIS A 1 15.173 6.707 6.567 1.00 9.56 C ATOM 9 CE1 HIS A 1 17.336 7.060 6.511 1.00 10.13 C ATOM 10 NE2 HIS A 1 16.314 6.852 7.319 1.00 10.21 N ATOM 0 H1 HIS A 1 16.779 5.122 3.988 1.00 8.18 H new ATOM 0 H2 HIS A 1 16.317 4.013 2.788 1.00 8.18 H new ATOM 0 H3 HIS A 1 16.627 5.631 2.376 1.00 8.18 H new ATOM 0 HA HIS A 1 14.371 4.592 4.013 1.00 7.79 H new ATOM 0 HB2 HIS A 1 15.056 7.473 3.301 1.00 8.46 H new ATOM 0 HB3 HIS A 1 13.678 6.934 4.239 1.00 8.46 H new ATOM 0 HD2 HIS A 1 14.176 6.529 6.943 1.00 9.56 H new ATOM 0 HE1 HIS A 1 18.361 7.210 6.816 1.00 10.13 H new ATOM 0 HE2 HIS A 1 16.363 6.806 8.337 1.00 10.21 H new ATOM 21 N VAL A 2 14.273 4.259 1.264 1.00 6.57 N ATOM 22 CA VAL A 2 13.634 4.042 -0.032 1.00 6.00 C ATOM 23 C VAL A 2 14.337 2.877 -0.707 1.00 5.36 C ATOM 24 O VAL A 2 13.736 2.058 -1.395 1.00 5.72 O ATOM 25 CB VAL A 2 13.706 5.286 -0.948 1.00 6.61 C ATOM 26 CG1 VAL A 2 15.152 5.669 -1.234 1.00 6.96 C ATOM 27 CG2 VAL A 2 12.945 5.039 -2.246 1.00 7.14 C ATOM 0 H VAL A 2 14.931 3.523 1.521 1.00 6.57 H new ATOM 0 HA VAL A 2 12.577 3.834 0.135 1.00 6.00 H new ATOM 0 HB VAL A 2 13.235 6.120 -0.427 1.00 6.61 H new ATOM 0 HG11 VAL A 2 15.175 6.547 -1.880 1.00 6.96 H new ATOM 0 HG12 VAL A 2 15.661 5.895 -0.297 1.00 6.96 H new ATOM 0 HG13 VAL A 2 15.657 4.840 -1.730 1.00 6.96 H new ATOM 0 HG21 VAL A 2 13.006 5.925 -2.878 1.00 7.14 H new ATOM 0 HG22 VAL A 2 13.384 4.189 -2.769 1.00 7.14 H new ATOM 0 HG23 VAL A 2 11.900 4.826 -2.020 1.00 7.14 H new ATOM 37 N ASP A 3 15.633 2.830 -0.456 1.00 4.80 N ATOM 38 CA ASP A 3 16.523 1.802 -0.968 1.00 4.57 C ATOM 39 C ASP A 3 16.085 0.405 -0.535 1.00 3.91 C ATOM 40 O ASP A 3 16.425 -0.588 -1.176 1.00 4.19 O ATOM 41 CB ASP A 3 17.934 2.077 -0.443 1.00 4.92 C ATOM 42 CG ASP A 3 17.947 2.301 1.065 1.00 5.34 C ATOM 43 OD1 ASP A 3 18.696 1.596 1.769 1.00 5.78 O ATOM 44 OD2 ASP A 3 17.193 3.190 1.547 1.00 5.56 O ATOM 0 H ASP A 3 16.108 3.522 0.124 1.00 4.80 H new ATOM 0 HA ASP A 3 16.498 1.833 -2.057 1.00 4.57 H new ATOM 0 HB2 ASP A 3 18.583 1.237 -0.691 1.00 4.92 H new ATOM 0 HB3 ASP A 3 18.343 2.955 -0.944 1.00 4.92 H new ATOM 49 N LYS A 4 15.359 0.331 0.572 1.00 3.50 N ATOM 50 CA LYS A 4 14.910 -0.952 1.100 1.00 3.23 C ATOM 51 C LYS A 4 13.578 -0.819 1.825 1.00 2.56 C ATOM 52 O LYS A 4 13.322 0.178 2.498 1.00 2.97 O ATOM 53 CB LYS A 4 15.962 -1.505 2.062 1.00 3.82 C ATOM 54 CG LYS A 4 16.199 -0.606 3.266 1.00 4.30 C ATOM 55 CD LYS A 4 17.361 -1.089 4.115 1.00 4.96 C ATOM 56 CE LYS A 4 17.578 -0.183 5.316 1.00 5.64 C ATOM 57 NZ LYS A 4 18.807 -0.546 6.071 1.00 6.36 N ATOM 0 H LYS A 4 15.069 1.140 1.121 1.00 3.50 H new ATOM 0 HA LYS A 4 14.774 -1.635 0.262 1.00 3.23 H new ATOM 0 HB2 LYS A 4 15.648 -2.490 2.407 1.00 3.82 H new ATOM 0 HB3 LYS A 4 16.901 -1.640 1.526 1.00 3.82 H new ATOM 0 HG2 LYS A 4 16.396 0.411 2.926 1.00 4.30 H new ATOM 0 HG3 LYS A 4 15.296 -0.569 3.875 1.00 4.30 H new ATOM 0 HD2 LYS A 4 17.169 -2.107 4.454 1.00 4.96 H new ATOM 0 HD3 LYS A 4 18.268 -1.120 3.511 1.00 4.96 H new ATOM 0 HE2 LYS A 4 17.650 0.852 4.981 1.00 5.64 H new ATOM 0 HE3 LYS A 4 16.714 -0.245 5.978 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 18.918 0.096 6.882 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 18.728 -1.525 6.413 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 19.635 -0.463 5.447 1.00 6.36 H new ATOM 71 N LYS A 5 12.738 -1.841 1.685 1.00 2.10 N ATOM 72 CA LYS A 5 11.431 -1.860 2.330 1.00 1.83 C ATOM 73 C LYS A 5 10.599 -0.651 1.922 1.00 1.47 C ATOM 74 O LYS A 5 9.898 -0.054 2.743 1.00 1.71 O ATOM 75 CB LYS A 5 11.593 -1.920 3.853 1.00 2.52 C ATOM 76 CG LYS A 5 12.282 -3.190 4.335 1.00 3.17 C ATOM 77 CD LYS A 5 11.405 -4.416 4.119 1.00 3.80 C ATOM 78 CE LYS A 5 12.169 -5.709 4.359 1.00 4.60 C ATOM 79 NZ LYS A 5 13.210 -5.945 3.319 1.00 5.23 N ATOM 0 H LYS A 5 12.942 -2.670 1.127 1.00 2.10 H new ATOM 0 HA LYS A 5 10.900 -2.753 2.000 1.00 1.83 H new ATOM 0 HB2 LYS A 5 12.167 -1.055 4.185 1.00 2.52 H new ATOM 0 HB3 LYS A 5 10.610 -1.848 4.319 1.00 2.52 H new ATOM 0 HG2 LYS A 5 13.225 -3.318 3.804 1.00 3.17 H new ATOM 0 HG3 LYS A 5 12.523 -3.095 5.394 1.00 3.17 H new ATOM 0 HD2 LYS A 5 10.547 -4.371 4.790 1.00 3.80 H new ATOM 0 HD3 LYS A 5 11.015 -4.408 3.101 1.00 3.80 H new ATOM 0 HE2 LYS A 5 12.640 -5.675 5.342 1.00 4.60 H new ATOM 0 HE3 LYS A 5 11.471 -6.546 4.369 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 13.541 -6.929 3.376 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 12.806 -5.769 2.377 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 14.011 -5.301 3.477 1.00 5.23 H new ATOM 93 N VAL A 6 10.669 -0.313 0.641 1.00 1.55 N ATOM 94 CA VAL A 6 9.920 0.809 0.092 1.00 1.78 C ATOM 95 C VAL A 6 9.506 0.512 -1.346 1.00 1.59 C ATOM 96 O VAL A 6 9.819 1.251 -2.274 1.00 2.17 O ATOM 97 CB VAL A 6 10.719 2.128 0.145 1.00 2.51 C ATOM 98 CG1 VAL A 6 9.911 3.273 -0.458 1.00 3.26 C ATOM 99 CG2 VAL A 6 11.119 2.456 1.579 1.00 3.03 C ATOM 0 H VAL A 6 11.243 -0.806 -0.043 1.00 1.55 H new ATOM 0 HA VAL A 6 9.033 0.938 0.712 1.00 1.78 H new ATOM 0 HB VAL A 6 11.626 2.000 -0.446 1.00 2.51 H new ATOM 0 HG11 VAL A 6 10.493 4.193 -0.410 1.00 3.26 H new ATOM 0 HG12 VAL A 6 9.677 3.045 -1.498 1.00 3.26 H new ATOM 0 HG13 VAL A 6 8.985 3.400 0.103 1.00 3.26 H new ATOM 0 HG21 VAL A 6 11.682 3.389 1.595 1.00 3.03 H new ATOM 0 HG22 VAL A 6 10.224 2.561 2.192 1.00 3.03 H new ATOM 0 HG23 VAL A 6 11.738 1.652 1.977 1.00 3.03 H new ATOM 109 N ALA A 7 8.785 -0.585 -1.502 1.00 1.19 N ATOM 110 CA ALA A 7 8.288 -1.016 -2.802 1.00 1.43 C ATOM 111 C ALA A 7 6.914 -1.635 -2.616 1.00 1.25 C ATOM 112 O ALA A 7 5.943 -1.249 -3.271 1.00 1.76 O ATOM 113 CB ALA A 7 9.250 -2.006 -3.445 1.00 1.84 C ATOM 0 H ALA A 7 8.527 -1.203 -0.733 1.00 1.19 H new ATOM 0 HA ALA A 7 8.211 -0.158 -3.469 1.00 1.43 H new ATOM 0 HB1 ALA A 7 8.860 -2.315 -4.415 1.00 1.84 H new ATOM 0 HB2 ALA A 7 10.223 -1.533 -3.579 1.00 1.84 H new ATOM 0 HB3 ALA A 7 9.357 -2.880 -2.802 1.00 1.84 H new ATOM 119 N ASP A 8 6.830 -2.567 -1.673 1.00 0.98 N ATOM 120 CA ASP A 8 5.569 -3.210 -1.349 1.00 1.22 C ATOM 121 C ASP A 8 4.575 -2.134 -0.931 1.00 1.07 C ATOM 122 O ASP A 8 3.448 -2.076 -1.418 1.00 1.30 O ATOM 123 CB ASP A 8 5.775 -4.215 -0.213 1.00 1.48 C ATOM 124 CG ASP A 8 4.508 -4.959 0.171 1.00 2.15 C ATOM 125 OD1 ASP A 8 4.547 -5.693 1.177 1.00 2.64 O ATOM 126 OD2 ASP A 8 3.486 -4.816 -0.532 1.00 2.85 O ATOM 0 H ASP A 8 7.624 -2.892 -1.121 1.00 0.98 H new ATOM 0 HA ASP A 8 5.186 -3.748 -2.216 1.00 1.22 H new ATOM 0 HB2 ASP A 8 6.536 -4.937 -0.510 1.00 1.48 H new ATOM 0 HB3 ASP A 8 6.158 -3.690 0.662 1.00 1.48 H new ATOM 131 N LYS A 9 5.034 -1.255 -0.045 1.00 0.92 N ATOM 132 CA LYS A 9 4.226 -0.143 0.438 1.00 1.12 C ATOM 133 C LYS A 9 3.846 0.768 -0.724 1.00 1.02 C ATOM 134 O LYS A 9 2.693 1.175 -0.862 1.00 1.60 O ATOM 135 CB LYS A 9 5.010 0.658 1.479 1.00 1.40 C ATOM 136 CG LYS A 9 5.570 -0.187 2.612 1.00 2.18 C ATOM 137 CD LYS A 9 6.674 0.548 3.356 1.00 2.82 C ATOM 138 CE LYS A 9 7.387 -0.360 4.345 1.00 3.48 C ATOM 139 NZ LYS A 9 8.554 0.316 4.971 1.00 4.01 N ATOM 0 H LYS A 9 5.971 -1.294 0.356 1.00 0.92 H new ATOM 0 HA LYS A 9 3.320 -0.540 0.896 1.00 1.12 H new ATOM 0 HB2 LYS A 9 5.832 1.174 0.983 1.00 1.40 H new ATOM 0 HB3 LYS A 9 4.359 1.425 1.898 1.00 1.40 H new ATOM 0 HG2 LYS A 9 4.770 -0.445 3.306 1.00 2.18 H new ATOM 0 HG3 LYS A 9 5.959 -1.123 2.212 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.395 0.943 2.640 1.00 2.82 H new ATOM 0 HD3 LYS A 9 6.250 1.401 3.886 1.00 2.82 H new ATOM 0 HE2 LYS A 9 6.688 -0.672 5.121 1.00 3.48 H new ATOM 0 HE3 LYS A 9 7.721 -1.263 3.834 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 8.869 -0.230 5.798 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 9.330 0.379 4.281 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 8.280 1.273 5.272 1.00 4.01 H new ATOM 153 N VAL A 10 4.834 1.079 -1.561 1.00 0.73 N ATOM 154 CA VAL A 10 4.618 1.938 -2.720 1.00 0.90 C ATOM 155 C VAL A 10 3.470 1.399 -3.560 1.00 0.94 C ATOM 156 O VAL A 10 2.639 2.151 -4.065 1.00 1.11 O ATOM 157 CB VAL A 10 5.886 2.049 -3.593 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.639 2.959 -4.790 1.00 1.64 C ATOM 159 CG2 VAL A 10 7.062 2.553 -2.767 1.00 1.71 C ATOM 0 H VAL A 10 5.793 0.747 -1.456 1.00 0.73 H new ATOM 0 HA VAL A 10 4.372 2.934 -2.351 1.00 0.90 H new ATOM 0 HB VAL A 10 6.131 1.055 -3.967 1.00 1.22 H new ATOM 0 HG11 VAL A 10 6.546 3.023 -5.392 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.830 2.552 -5.396 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.365 3.954 -4.440 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.947 2.625 -3.400 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.826 3.536 -2.360 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.256 1.859 -1.949 1.00 1.71 H new ATOM 169 N LEU A 11 3.422 0.084 -3.689 1.00 1.01 N ATOM 170 CA LEU A 11 2.365 -0.568 -4.443 1.00 1.36 C ATOM 171 C LEU A 11 1.082 -0.595 -3.620 1.00 1.43 C ATOM 172 O LEU A 11 -0.011 -0.363 -4.133 1.00 1.92 O ATOM 173 CB LEU A 11 2.789 -1.994 -4.808 1.00 1.65 C ATOM 174 CG LEU A 11 1.691 -2.869 -5.418 1.00 2.03 C ATOM 175 CD1 LEU A 11 1.148 -2.245 -6.695 1.00 2.69 C ATOM 176 CD2 LEU A 11 2.222 -4.270 -5.689 1.00 2.62 C ATOM 0 H LEU A 11 4.104 -0.554 -3.280 1.00 1.01 H new ATOM 0 HA LEU A 11 2.183 -0.009 -5.361 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.619 -1.939 -5.512 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.164 -2.485 -3.910 1.00 1.65 H new ATOM 0 HG LEU A 11 0.871 -2.940 -4.703 1.00 2.03 H new ATOM 0 HD11 LEU A 11 0.369 -2.885 -7.110 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.730 -1.263 -6.471 1.00 2.69 H new ATOM 0 HD13 LEU A 11 1.955 -2.139 -7.420 1.00 2.69 H new ATOM 0 HD21 LEU A 11 1.431 -4.881 -6.123 1.00 2.62 H new ATOM 0 HD22 LEU A 11 3.059 -4.214 -6.385 1.00 2.62 H new ATOM 0 HD23 LEU A 11 2.557 -4.719 -4.754 1.00 2.62 H new ATOM 188 N LEU A 12 1.244 -0.892 -2.339 1.00 1.31 N ATOM 189 CA LEU A 12 0.133 -0.982 -1.403 1.00 1.58 C ATOM 190 C LEU A 12 -0.674 0.311 -1.339 1.00 1.48 C ATOM 191 O LEU A 12 -1.903 0.286 -1.360 1.00 1.77 O ATOM 192 CB LEU A 12 0.669 -1.316 -0.009 1.00 1.75 C ATOM 193 CG LEU A 12 -0.394 -1.660 1.037 1.00 2.21 C ATOM 194 CD1 LEU A 12 -1.078 -2.974 0.688 1.00 2.77 C ATOM 195 CD2 LEU A 12 0.227 -1.725 2.426 1.00 2.77 C ATOM 0 H LEU A 12 2.154 -1.078 -1.918 1.00 1.31 H new ATOM 0 HA LEU A 12 -0.533 -1.769 -1.756 1.00 1.58 H new ATOM 0 HB2 LEU A 12 1.356 -2.158 -0.094 1.00 1.75 H new ATOM 0 HB3 LEU A 12 1.249 -0.466 0.352 1.00 1.75 H new ATOM 0 HG LEU A 12 -1.148 -0.873 1.038 1.00 2.21 H new ATOM 0 HD11 LEU A 12 -1.831 -3.204 1.442 1.00 2.77 H new ATOM 0 HD12 LEU A 12 -1.556 -2.887 -0.288 1.00 2.77 H new ATOM 0 HD13 LEU A 12 -0.337 -3.773 0.659 1.00 2.77 H new ATOM 0 HD21 LEU A 12 -0.543 -1.971 3.158 1.00 2.77 H new ATOM 0 HD22 LEU A 12 1.001 -2.492 2.443 1.00 2.77 H new ATOM 0 HD23 LEU A 12 0.667 -0.759 2.673 1.00 2.77 H new ATOM 207 N LEU A 13 0.013 1.438 -1.228 1.00 1.19 N ATOM 208 CA LEU A 13 -0.656 2.728 -1.123 1.00 1.27 C ATOM 209 C LEU A 13 -1.551 3.014 -2.326 1.00 1.16 C ATOM 210 O LEU A 13 -2.648 3.552 -2.169 1.00 1.51 O ATOM 211 CB LEU A 13 0.367 3.855 -0.923 1.00 1.35 C ATOM 212 CG LEU A 13 1.442 3.985 -2.006 1.00 1.75 C ATOM 213 CD1 LEU A 13 0.868 4.584 -3.285 1.00 2.27 C ATOM 214 CD2 LEU A 13 2.609 4.823 -1.500 1.00 2.26 C ATOM 0 H LEU A 13 1.032 1.487 -1.208 1.00 1.19 H new ATOM 0 HA LEU A 13 -1.303 2.685 -0.247 1.00 1.27 H new ATOM 0 HB2 LEU A 13 -0.172 4.800 -0.858 1.00 1.35 H new ATOM 0 HB3 LEU A 13 0.862 3.704 0.036 1.00 1.35 H new ATOM 0 HG LEU A 13 1.806 2.985 -2.240 1.00 1.75 H new ATOM 0 HD11 LEU A 13 1.655 4.664 -4.035 1.00 2.27 H new ATOM 0 HD12 LEU A 13 0.072 3.942 -3.662 1.00 2.27 H new ATOM 0 HD13 LEU A 13 0.466 5.575 -3.074 1.00 2.27 H new ATOM 0 HD21 LEU A 13 3.364 4.905 -2.282 1.00 2.26 H new ATOM 0 HD22 LEU A 13 2.253 5.818 -1.233 1.00 2.26 H new ATOM 0 HD23 LEU A 13 3.046 4.346 -0.623 1.00 2.26 H new ATOM 226 N LYS A 14 -1.096 2.665 -3.527 1.00 1.02 N ATOM 227 CA LYS A 14 -1.891 2.919 -4.730 1.00 1.30 C ATOM 228 C LYS A 14 -2.933 1.830 -4.967 1.00 1.38 C ATOM 229 O LYS A 14 -3.242 1.492 -6.110 1.00 1.81 O ATOM 230 CB LYS A 14 -0.998 3.069 -5.965 1.00 1.67 C ATOM 231 CG LYS A 14 -0.225 1.815 -6.339 1.00 2.27 C ATOM 232 CD LYS A 14 0.467 1.988 -7.683 1.00 2.79 C ATOM 233 CE LYS A 14 1.217 0.734 -8.101 1.00 3.38 C ATOM 234 NZ LYS A 14 1.893 0.905 -9.417 1.00 3.82 N ATOM 0 H LYS A 14 -0.197 2.213 -3.694 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.418 3.858 -4.563 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -1.617 3.365 -6.812 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.290 3.879 -5.790 1.00 1.67 H new ATOM 0 HG2 LYS A 14 0.515 1.595 -5.569 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -0.904 0.963 -6.381 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -0.273 2.238 -8.443 1.00 2.79 H new ATOM 0 HD3 LYS A 14 1.163 2.825 -7.628 1.00 2.79 H new ATOM 0 HE2 LYS A 14 1.958 0.484 -7.342 1.00 3.38 H new ATOM 0 HE3 LYS A 14 0.522 -0.104 -8.156 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 2.393 0.028 -9.667 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 1.183 1.119 -10.147 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 2.575 1.688 -9.358 1.00 3.82 H new ATOM 248 N GLN A 15 -3.494 1.306 -3.887 1.00 1.34 N ATOM 249 CA GLN A 15 -4.522 0.277 -3.990 1.00 1.58 C ATOM 250 C GLN A 15 -5.206 0.066 -2.648 1.00 1.07 C ATOM 251 O GLN A 15 -6.426 0.167 -2.546 1.00 1.07 O ATOM 252 CB GLN A 15 -3.931 -1.044 -4.502 1.00 2.44 C ATOM 253 CG GLN A 15 -2.892 -1.664 -3.581 1.00 3.03 C ATOM 254 CD GLN A 15 -2.338 -2.967 -4.125 1.00 3.39 C ATOM 255 OE1 GLN A 15 -1.736 -3.005 -5.196 1.00 3.98 O ATOM 256 NE2 GLN A 15 -2.546 -4.050 -3.391 1.00 3.48 N ATOM 0 H GLN A 15 -3.257 1.574 -2.932 1.00 1.34 H new ATOM 0 HA GLN A 15 -5.266 0.618 -4.710 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -4.741 -1.758 -4.649 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -3.477 -0.871 -5.478 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -2.074 -0.958 -3.434 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -3.339 -1.843 -2.603 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -3.050 -3.978 -2.507 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -2.202 -4.956 -3.710 1.00 3.48 H new ATOM 265 N LEU A 16 -4.421 -0.211 -1.615 1.00 1.29 N ATOM 266 CA LEU A 16 -4.966 -0.425 -0.281 1.00 1.69 C ATOM 267 C LEU A 16 -5.944 0.688 0.068 1.00 1.44 C ATOM 268 O LEU A 16 -7.088 0.437 0.448 1.00 1.64 O ATOM 269 CB LEU A 16 -3.836 -0.471 0.751 1.00 2.52 C ATOM 270 CG LEU A 16 -4.277 -0.708 2.198 1.00 3.33 C ATOM 271 CD1 LEU A 16 -4.930 -2.075 2.345 1.00 4.10 C ATOM 272 CD2 LEU A 16 -3.093 -0.574 3.146 1.00 3.88 C ATOM 0 H LEU A 16 -3.406 -0.293 -1.675 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.494 -1.378 -0.267 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.140 -1.260 0.467 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -3.287 0.470 0.706 1.00 2.52 H new ATOM 0 HG LEU A 16 -5.014 0.051 2.460 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -5.236 -2.223 3.381 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -5.805 -2.132 1.697 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -4.218 -2.851 2.063 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -3.425 -0.746 4.170 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -2.332 -1.309 2.884 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -2.673 0.429 3.064 1.00 3.88 H new ATOM 284 N ARG A 17 -5.492 1.925 -0.087 1.00 1.58 N ATOM 285 CA ARG A 17 -6.332 3.078 0.197 1.00 2.19 C ATOM 286 C ARG A 17 -7.682 2.920 -0.498 1.00 1.89 C ATOM 287 O ARG A 17 -8.727 3.256 0.060 1.00 2.35 O ATOM 288 CB ARG A 17 -5.650 4.367 -0.272 1.00 2.89 C ATOM 289 CG ARG A 17 -5.540 4.480 -1.783 1.00 3.35 C ATOM 290 CD ARG A 17 -4.881 5.782 -2.206 1.00 4.06 C ATOM 291 NE ARG A 17 -4.909 5.958 -3.656 1.00 4.71 N ATOM 292 CZ ARG A 17 -6.025 6.083 -4.372 1.00 5.51 C ATOM 293 NH1 ARG A 17 -7.205 6.093 -3.771 1.00 5.81 N ATOM 294 NH2 ARG A 17 -5.958 6.209 -5.690 1.00 6.32 N ATOM 0 H ARG A 17 -4.551 2.154 -0.407 1.00 1.58 H new ATOM 0 HA ARG A 17 -6.488 3.140 1.274 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -6.208 5.223 0.109 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -4.651 4.419 0.162 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -4.964 3.639 -2.169 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -6.534 4.415 -2.225 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -5.390 6.619 -1.728 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -3.848 5.797 -1.858 1.00 4.06 H new ATOM 0 HE ARG A 17 -4.018 5.987 -4.151 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -7.261 6.005 -2.756 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -8.058 6.189 -4.323 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -5.051 6.210 -6.157 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -6.813 6.305 -6.237 1.00 6.32 H new ATOM 308 N ILE A 18 -7.640 2.395 -1.716 1.00 1.49 N ATOM 309 CA ILE A 18 -8.843 2.171 -2.506 1.00 1.87 C ATOM 310 C ILE A 18 -9.646 0.997 -1.953 1.00 1.67 C ATOM 311 O ILE A 18 -10.863 1.091 -1.773 1.00 2.25 O ATOM 312 CB ILE A 18 -8.497 1.890 -3.986 1.00 2.26 C ATOM 313 CG1 ILE A 18 -7.680 3.047 -4.573 1.00 2.76 C ATOM 314 CG2 ILE A 18 -9.767 1.662 -4.797 1.00 3.01 C ATOM 315 CD1 ILE A 18 -7.250 2.824 -6.008 1.00 3.38 C ATOM 0 H ILE A 18 -6.777 2.114 -2.181 1.00 1.49 H new ATOM 0 HA ILE A 18 -9.440 3.081 -2.446 1.00 1.87 H new ATOM 0 HB ILE A 18 -7.893 0.984 -4.035 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -8.271 3.961 -4.518 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -6.794 3.203 -3.958 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -9.505 1.466 -5.837 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -10.309 0.807 -4.392 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -10.397 2.550 -4.743 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -6.677 3.684 -6.354 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -6.632 1.928 -6.068 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -8.132 2.699 -6.637 1.00 3.38 H new ATOM 327 N MET A 19 -8.959 -0.111 -1.686 1.00 1.23 N ATOM 328 CA MET A 19 -9.615 -1.300 -1.163 1.00 1.79 C ATOM 329 C MET A 19 -10.380 -0.961 0.109 1.00 2.13 C ATOM 330 O MET A 19 -11.388 -1.591 0.425 1.00 2.78 O ATOM 331 CB MET A 19 -8.610 -2.437 -0.922 1.00 2.11 C ATOM 332 CG MET A 19 -8.064 -2.518 0.496 1.00 2.73 C ATOM 333 SD MET A 19 -6.837 -3.825 0.686 1.00 3.57 S ATOM 334 CE MET A 19 -7.793 -5.268 0.226 1.00 4.32 C ATOM 0 H MET A 19 -7.953 -0.207 -1.823 1.00 1.23 H new ATOM 0 HA MET A 19 -10.326 -1.654 -1.910 1.00 1.79 H new ATOM 0 HB2 MET A 19 -9.090 -3.385 -1.166 1.00 2.11 H new ATOM 0 HB3 MET A 19 -7.774 -2.316 -1.611 1.00 2.11 H new ATOM 0 HG2 MET A 19 -7.617 -1.561 0.765 1.00 2.73 H new ATOM 0 HG3 MET A 19 -8.886 -2.692 1.190 1.00 2.73 H new ATOM 0 HE1 MET A 19 -7.477 -6.120 0.828 1.00 4.32 H new ATOM 0 HE2 MET A 19 -8.851 -5.074 0.399 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.633 -5.489 -0.829 1.00 4.32 H new ATOM 344 N ARG A 20 -9.917 0.060 0.831 1.00 2.15 N ATOM 345 CA ARG A 20 -10.602 0.483 2.046 1.00 2.94 C ATOM 346 C ARG A 20 -12.087 0.616 1.740 1.00 3.25 C ATOM 347 O ARG A 20 -12.939 0.177 2.508 1.00 3.90 O ATOM 348 CB ARG A 20 -10.049 1.816 2.565 1.00 3.50 C ATOM 349 CG ARG A 20 -8.599 1.747 3.020 1.00 4.14 C ATOM 350 CD ARG A 20 -8.103 3.090 3.540 1.00 5.00 C ATOM 351 NE ARG A 20 -8.182 4.139 2.522 1.00 5.53 N ATOM 352 CZ ARG A 20 -7.672 5.359 2.665 1.00 6.35 C ATOM 353 NH1 ARG A 20 -7.018 5.680 3.770 1.00 6.73 N ATOM 354 NH2 ARG A 20 -7.805 6.249 1.696 1.00 7.07 N ATOM 0 H ARG A 20 -9.084 0.600 0.598 1.00 2.15 H new ATOM 0 HA ARG A 20 -10.440 -0.262 2.825 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.137 2.566 1.779 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.665 2.154 3.398 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -8.499 0.995 3.803 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -7.972 1.426 2.188 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -8.694 3.383 4.408 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -7.071 2.989 3.876 1.00 5.00 H new ATOM 0 HE ARG A 20 -8.659 3.920 1.647 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -6.904 4.991 4.514 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -6.628 6.616 3.878 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -8.299 6.000 0.839 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -7.414 7.185 1.806 1.00 7.07 H new ATOM 368 N LEU A 21 -12.376 1.195 0.579 1.00 3.12 N ATOM 369 CA LEU A 21 -13.744 1.362 0.119 1.00 3.84 C ATOM 370 C LEU A 21 -14.151 0.134 -0.684 1.00 4.24 C ATOM 371 O LEU A 21 -15.143 -0.529 -0.382 1.00 5.01 O ATOM 372 CB LEU A 21 -13.869 2.618 -0.751 1.00 4.12 C ATOM 373 CG LEU A 21 -13.415 3.922 -0.089 1.00 4.38 C ATOM 374 CD1 LEU A 21 -13.568 5.090 -1.054 1.00 5.02 C ATOM 375 CD2 LEU A 21 -14.200 4.177 1.190 1.00 4.86 C ATOM 0 H LEU A 21 -11.672 1.558 -0.063 1.00 3.12 H new ATOM 0 HA LEU A 21 -14.401 1.475 0.981 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -13.286 2.469 -1.660 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -14.910 2.727 -1.054 1.00 4.12 H new ATOM 0 HG LEU A 21 -12.361 3.826 0.172 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -13.241 6.009 -0.568 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -12.959 4.912 -1.940 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -14.614 5.186 -1.346 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -13.862 5.108 1.645 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -15.262 4.252 0.956 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -14.039 3.354 1.886 1.00 4.86 H new ATOM 387 N LEU A 22 -13.349 -0.176 -1.697 1.00 4.08 N ATOM 388 CA LEU A 22 -13.591 -1.339 -2.546 1.00 4.88 C ATOM 389 C LEU A 22 -13.118 -2.610 -1.846 1.00 5.28 C ATOM 390 O LEU A 22 -12.457 -3.456 -2.445 1.00 6.01 O ATOM 391 CB LEU A 22 -12.876 -1.178 -3.893 1.00 5.46 C ATOM 392 CG LEU A 22 -13.445 -0.098 -4.822 1.00 6.32 C ATOM 393 CD1 LEU A 22 -14.875 -0.431 -5.220 1.00 6.78 C ATOM 394 CD2 LEU A 22 -13.378 1.275 -4.165 1.00 7.00 C ATOM 0 H LEU A 22 -12.522 0.364 -1.952 1.00 4.08 H new ATOM 0 HA LEU A 22 -14.663 -1.417 -2.730 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -11.827 -0.951 -3.702 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -12.906 -2.134 -4.416 1.00 5.46 H new ATOM 0 HG LEU A 22 -12.834 -0.073 -5.724 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -15.260 0.347 -5.879 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -14.894 -1.389 -5.740 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -15.497 -0.491 -4.327 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -13.787 2.023 -4.844 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -13.958 1.266 -3.242 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -12.340 1.520 -3.938 1.00 7.00 H new ATOM 406 N THR A 23 -13.454 -2.728 -0.569 1.00 5.18 N ATOM 407 CA THR A 23 -13.060 -3.886 0.225 1.00 5.93 C ATOM 408 C THR A 23 -13.524 -5.172 -0.440 1.00 6.53 C ATOM 409 O THR A 23 -12.879 -6.215 -0.336 1.00 6.88 O ATOM 410 CB THR A 23 -13.648 -3.805 1.642 1.00 6.18 C ATOM 411 OG1 THR A 23 -13.463 -2.484 2.161 1.00 6.08 O ATOM 412 CG2 THR A 23 -12.984 -4.813 2.569 1.00 6.65 C ATOM 0 H THR A 23 -14.000 -2.034 -0.058 1.00 5.18 H new ATOM 0 HA THR A 23 -11.972 -3.887 0.293 1.00 5.93 H new ATOM 0 HB THR A 23 -14.711 -4.038 1.587 1.00 6.18 H new ATOM 0 HG1 THR A 23 -12.715 -2.052 1.698 1.00 6.08 H new ATOM 0 HG21 THR A 23 -13.420 -4.733 3.565 1.00 6.65 H new ATOM 0 HG22 THR A 23 -13.141 -5.820 2.184 1.00 6.65 H new ATOM 0 HG23 THR A 23 -11.915 -4.608 2.623 1.00 6.65 H new ATOM 420 N ARG A 24 -14.649 -5.076 -1.129 1.00 6.98 N ATOM 421 CA ARG A 24 -15.230 -6.209 -1.835 1.00 7.85 C ATOM 422 C ARG A 24 -16.101 -5.715 -2.975 1.00 8.62 C ATOM 423 O ARG A 24 -15.997 -6.200 -4.098 1.00 9.31 O ATOM 424 CB ARG A 24 -16.064 -7.077 -0.884 1.00 8.36 C ATOM 425 CG ARG A 24 -15.232 -7.921 0.066 1.00 8.60 C ATOM 426 CD ARG A 24 -16.107 -8.793 0.955 1.00 9.15 C ATOM 427 NE ARG A 24 -15.327 -9.801 1.674 1.00 9.58 N ATOM 428 CZ ARG A 24 -14.381 -9.519 2.564 1.00 10.04 C ATOM 429 NH1 ARG A 24 -14.131 -8.261 2.886 1.00 10.14 N ATOM 430 NH2 ARG A 24 -13.695 -10.498 3.139 1.00 10.63 N ATOM 0 H ARG A 24 -15.185 -4.213 -1.215 1.00 6.98 H new ATOM 0 HA ARG A 24 -14.418 -6.817 -2.234 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -16.721 -6.432 -0.301 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -16.703 -7.734 -1.474 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -14.552 -8.552 -0.507 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -14.616 -7.270 0.687 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -16.635 -8.164 1.672 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -16.864 -9.287 0.346 1.00 9.15 H new ATOM 0 HE ARG A 24 -15.522 -10.783 1.480 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -14.664 -7.508 2.451 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -13.405 -8.044 3.569 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -13.893 -11.469 2.898 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -12.969 -10.280 3.822 1.00 10.63 H new ATOM 444 N LEU A 25 -16.955 -4.747 -2.665 1.00 8.76 N ATOM 445 CA LEU A 25 -17.862 -4.169 -3.647 1.00 9.72 C ATOM 446 C LEU A 25 -18.868 -5.216 -4.123 1.00 10.28 C ATOM 447 O LEU A 25 -19.951 -5.306 -3.511 1.00 10.67 O ATOM 448 CB LEU A 25 -17.082 -3.582 -4.831 1.00 10.09 C ATOM 449 CG LEU A 25 -17.924 -2.775 -5.825 1.00 10.22 C ATOM 450 CD1 LEU A 25 -18.569 -1.582 -5.132 1.00 10.59 C ATOM 451 CD2 LEU A 25 -17.074 -2.318 -7.004 1.00 10.43 C ATOM 452 OXT LEU A 25 -18.565 -5.945 -5.091 1.00 10.54 O ATOM 0 H LEU A 25 -17.038 -4.343 -1.732 1.00 8.76 H new ATOM 0 HA LEU A 25 -18.411 -3.356 -3.172 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -16.291 -2.940 -4.443 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -16.597 -4.398 -5.367 1.00 10.09 H new ATOM 0 HG LEU A 25 -18.716 -3.419 -6.207 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -19.163 -1.020 -5.853 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -19.213 -1.934 -4.326 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -17.793 -0.937 -4.720 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -17.691 -1.747 -7.698 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -16.258 -1.691 -6.643 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -16.664 -3.189 -7.516 1.00 10.43 H new TER 464 LEU A 25