USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 GLY N :NH3+ -116:sc= 0.0757 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 173:sc= 0.898 (180deg=0.858) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -153:sc= 1.26 (180deg=0.76) USER MOD Single : A 26 LYS NZ :NH3+ 178:sc= 1.08 (180deg=1.07) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.657 -6.713 3.961 1.00 0.00 N ATOM 2 CA GLY A 1 9.237 -6.296 3.934 1.00 0.00 C ATOM 3 C GLY A 1 8.427 -7.088 2.916 1.00 0.00 C ATOM 4 O GLY A 1 8.982 -7.834 2.106 1.00 0.00 O ATOM 0 H1 GLY A 1 10.881 -7.121 4.891 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.824 -7.425 3.221 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.265 -5.887 3.790 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.802 -6.428 4.925 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.176 -5.234 3.698 1.00 0.00 H new ATOM 10 N LEU A 2 7.098 -6.932 2.945 1.00 0.00 N ATOM 11 CA LEU A 2 6.167 -7.599 2.022 1.00 0.00 C ATOM 12 C LEU A 2 6.281 -7.029 0.587 1.00 0.00 C ATOM 13 O LEU A 2 6.474 -5.818 0.429 1.00 0.00 O ATOM 14 CB LEU A 2 4.717 -7.451 2.534 1.00 0.00 C ATOM 15 CG LEU A 2 4.272 -8.446 3.621 1.00 0.00 C ATOM 16 CD1 LEU A 2 5.094 -8.383 4.909 1.00 0.00 C ATOM 17 CD2 LEU A 2 2.815 -8.155 3.985 1.00 0.00 C ATOM 0 H LEU A 2 6.630 -6.329 3.621 1.00 0.00 H new ATOM 0 HA LEU A 2 6.434 -8.655 1.985 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.593 -6.441 2.924 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.042 -7.549 1.684 1.00 0.00 H new ATOM 0 HG LEU A 2 4.415 -9.440 3.197 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.713 -9.116 5.620 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.138 -8.602 4.685 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.017 -7.385 5.341 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.486 -8.853 4.755 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.730 -7.135 4.360 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.189 -8.269 3.100 1.00 0.00 H new ATOM 29 N PRO A 3 6.109 -7.856 -0.465 1.00 0.00 N ATOM 30 CA PRO A 3 6.024 -7.389 -1.847 1.00 0.00 C ATOM 31 C PRO A 3 4.674 -6.705 -2.112 1.00 0.00 C ATOM 32 O PRO A 3 3.663 -7.043 -1.487 1.00 0.00 O ATOM 33 CB PRO A 3 6.209 -8.648 -2.701 1.00 0.00 C ATOM 34 CG PRO A 3 5.565 -9.736 -1.842 1.00 0.00 C ATOM 35 CD PRO A 3 5.902 -9.298 -0.415 1.00 0.00 C ATOM 0 HA PRO A 3 6.779 -6.638 -2.080 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.719 -8.555 -3.670 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.262 -8.855 -2.894 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.488 -9.792 -2.003 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.972 -10.721 -2.068 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.093 -9.551 0.270 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.796 -9.806 -0.054 1.00 0.00 H new ATOM 43 N ARG A 4 4.624 -5.780 -3.081 1.00 0.00 N ATOM 44 CA ARG A 4 3.428 -4.958 -3.382 1.00 0.00 C ATOM 45 C ARG A 4 2.159 -5.772 -3.660 1.00 0.00 C ATOM 46 O ARG A 4 1.074 -5.352 -3.266 1.00 0.00 O ATOM 47 CB ARG A 4 3.747 -3.912 -4.473 1.00 0.00 C ATOM 48 CG ARG A 4 4.094 -4.494 -5.851 1.00 0.00 C ATOM 49 CD ARG A 4 2.868 -4.764 -6.737 1.00 0.00 C ATOM 50 NE ARG A 4 3.147 -5.857 -7.682 1.00 0.00 N ATOM 51 CZ ARG A 4 2.384 -6.259 -8.684 1.00 0.00 C ATOM 52 NH1 ARG A 4 1.229 -5.713 -8.940 1.00 0.00 N ATOM 53 NH2 ARG A 4 2.769 -7.237 -9.453 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.417 -5.574 -3.688 1.00 0.00 H new ATOM 0 HA ARG A 4 3.181 -4.414 -2.470 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.888 -3.249 -4.581 1.00 0.00 H new ATOM 0 HB3 ARG A 4 4.582 -3.299 -4.134 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.760 -3.804 -6.369 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.644 -5.425 -5.714 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.012 -5.023 -6.114 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.602 -3.860 -7.285 1.00 0.00 H new ATOM 0 HE ARG A 4 4.025 -6.359 -7.549 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.886 -4.949 -8.358 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.668 -6.050 -9.722 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.663 -7.697 -9.284 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.176 -7.543 -10.225 1.00 0.00 H new ATOM 67 N LYS A 5 2.292 -6.961 -4.263 1.00 0.00 N ATOM 68 CA LYS A 5 1.171 -7.870 -4.586 1.00 0.00 C ATOM 69 C LYS A 5 0.482 -8.483 -3.354 1.00 0.00 C ATOM 70 O LYS A 5 -0.661 -8.926 -3.461 1.00 0.00 O ATOM 71 CB LYS A 5 1.636 -8.938 -5.594 1.00 0.00 C ATOM 72 CG LYS A 5 2.655 -9.941 -5.019 1.00 0.00 C ATOM 73 CD LYS A 5 3.210 -10.912 -6.073 1.00 0.00 C ATOM 74 CE LYS A 5 2.126 -11.845 -6.634 1.00 0.00 C ATOM 75 NZ LYS A 5 2.694 -12.828 -7.594 1.00 0.00 N1+ ATOM 0 H LYS A 5 3.199 -7.331 -4.548 1.00 0.00 H new ATOM 0 HA LYS A 5 0.393 -7.264 -5.049 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.766 -9.486 -5.954 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.079 -8.440 -6.457 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.482 -9.391 -4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.181 -10.513 -4.221 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.655 -10.343 -6.889 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.007 -11.509 -5.630 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.641 -12.375 -5.814 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.357 -11.253 -7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.935 -13.441 -7.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.135 -12.322 -8.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.410 -13.409 -7.113 1.00 0.00 H new ATOM 89 N ILE A 6 1.148 -8.473 -2.195 1.00 0.00 N ATOM 90 CA ILE A 6 0.584 -8.861 -0.889 1.00 0.00 C ATOM 91 C ILE A 6 0.291 -7.612 -0.048 1.00 0.00 C ATOM 92 O ILE A 6 -0.818 -7.459 0.467 1.00 0.00 O ATOM 93 CB ILE A 6 1.525 -9.839 -0.144 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.822 -11.095 -0.997 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.897 -10.241 1.204 1.00 0.00 C ATOM 96 CD1 ILE A 6 2.807 -12.082 -0.360 1.00 0.00 C ATOM 0 H ILE A 6 2.125 -8.187 -2.133 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.356 -9.385 -1.058 1.00 0.00 H new ATOM 0 HB ILE A 6 2.472 -9.331 0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.884 -11.614 -1.194 1.00 0.00 H new ATOM 0 HG13 ILE A 6 2.219 -10.777 -1.961 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.563 -10.929 1.725 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.746 -9.351 1.815 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.062 -10.728 1.028 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.955 -12.931 -1.028 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.761 -11.584 -0.189 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.406 -12.434 0.590 1.00 0.00 H new ATOM 108 N LEU A 7 1.258 -6.693 0.057 1.00 0.00 N ATOM 109 CA LEU A 7 1.170 -5.486 0.886 1.00 0.00 C ATOM 110 C LEU A 7 -0.034 -4.605 0.517 1.00 0.00 C ATOM 111 O LEU A 7 -0.642 -4.007 1.402 1.00 0.00 O ATOM 112 CB LEU A 7 2.496 -4.714 0.748 1.00 0.00 C ATOM 113 CG LEU A 7 2.606 -3.432 1.599 1.00 0.00 C ATOM 114 CD1 LEU A 7 2.448 -3.699 3.097 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.974 -2.792 1.369 1.00 0.00 C ATOM 0 H LEU A 7 2.143 -6.770 -0.444 1.00 0.00 H new ATOM 0 HA LEU A 7 1.011 -5.778 1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.315 -5.381 1.018 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.634 -4.447 -0.300 1.00 0.00 H new ATOM 0 HG LEU A 7 1.796 -2.773 1.288 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.535 -2.761 3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.470 -4.141 3.287 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.227 -4.386 3.428 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.057 -1.885 1.968 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.757 -3.492 1.660 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.086 -2.541 0.314 1.00 0.00 H new ATOM 127 N CYS A 8 -0.428 -4.573 -0.759 1.00 0.00 N ATOM 128 CA CYS A 8 -1.569 -3.787 -1.233 1.00 0.00 C ATOM 129 C CYS A 8 -2.892 -4.161 -0.538 1.00 0.00 C ATOM 130 O CYS A 8 -3.668 -3.270 -0.188 1.00 0.00 O ATOM 131 CB CYS A 8 -1.675 -3.934 -2.754 1.00 0.00 C ATOM 132 SG CYS A 8 -3.004 -2.942 -3.470 1.00 0.00 S ATOM 0 H CYS A 8 0.041 -5.097 -1.498 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.392 -2.743 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.728 -3.644 -3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.839 -4.983 -3.001 1.00 0.00 H new ATOM 137 N ALA A 9 -3.122 -5.451 -0.253 1.00 0.00 N ATOM 138 CA ALA A 9 -4.333 -5.932 0.420 1.00 0.00 C ATOM 139 C ALA A 9 -4.508 -5.338 1.826 1.00 0.00 C ATOM 140 O ALA A 9 -5.626 -5.196 2.318 1.00 0.00 O ATOM 141 CB ALA A 9 -4.234 -7.453 0.549 1.00 0.00 C ATOM 0 H ALA A 9 -2.465 -6.195 -0.486 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.191 -5.623 -0.177 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.125 -7.835 1.047 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.154 -7.898 -0.443 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.352 -7.712 1.134 1.00 0.00 H new ATOM 147 N ILE A 10 -3.387 -5.007 2.465 1.00 0.00 N ATOM 148 CA ILE A 10 -3.298 -4.506 3.835 1.00 0.00 C ATOM 149 C ILE A 10 -3.283 -2.977 3.796 1.00 0.00 C ATOM 150 O ILE A 10 -4.074 -2.328 4.478 1.00 0.00 O ATOM 151 CB ILE A 10 -2.044 -5.108 4.512 1.00 0.00 C ATOM 152 CG1 ILE A 10 -2.059 -6.657 4.405 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.966 -4.645 5.978 1.00 0.00 C ATOM 154 CD1 ILE A 10 -0.752 -7.336 4.812 1.00 0.00 C ATOM 0 H ILE A 10 -2.473 -5.085 2.020 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.159 -4.809 4.431 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.153 -4.752 3.996 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.864 -7.043 5.030 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.293 -6.935 3.377 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.081 -5.073 6.448 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.906 -3.557 6.013 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.856 -4.977 6.512 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.855 -8.416 4.706 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.056 -6.983 4.171 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.524 -7.094 5.850 1.00 0.00 H new ATOM 166 N ALA A 11 -2.457 -2.403 2.916 1.00 0.00 N ATOM 167 CA ALA A 11 -2.331 -0.970 2.689 1.00 0.00 C ATOM 168 C ALA A 11 -3.680 -0.310 2.372 1.00 0.00 C ATOM 169 O ALA A 11 -4.024 0.709 2.975 1.00 0.00 O ATOM 170 CB ALA A 11 -1.329 -0.769 1.541 1.00 0.00 C ATOM 0 H ALA A 11 -1.835 -2.951 2.321 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.973 -0.487 3.599 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.210 0.296 1.344 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.366 -1.196 1.820 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.699 -1.265 0.644 1.00 0.00 H new ATOM 176 N LYS A 12 -4.464 -0.888 1.453 1.00 0.00 N ATOM 177 CA LYS A 12 -5.739 -0.303 0.998 1.00 0.00 C ATOM 178 C LYS A 12 -6.930 -0.644 1.906 1.00 0.00 C ATOM 179 O LYS A 12 -7.894 0.120 1.949 1.00 0.00 O ATOM 180 CB LYS A 12 -5.933 -0.618 -0.498 1.00 0.00 C ATOM 181 CG LYS A 12 -6.713 -1.907 -0.813 1.00 0.00 C ATOM 182 CD LYS A 12 -6.346 -2.535 -2.168 1.00 0.00 C ATOM 183 CE LYS A 12 -6.102 -1.574 -3.345 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.323 -0.855 -3.793 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.236 -1.774 1.002 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.691 0.782 1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.451 0.221 -0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.951 -0.686 -0.966 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.529 -2.635 -0.023 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.781 -1.687 -0.801 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.447 -3.135 -2.030 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.146 -3.220 -2.451 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.347 -0.843 -3.055 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.695 -2.138 -4.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.065 -0.142 -4.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.992 -1.533 -4.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.768 -0.386 -2.979 1.00 0.00 H new ATOM 198 N LYS A 13 -6.837 -1.730 2.691 1.00 0.00 N ATOM 199 CA LYS A 13 -7.806 -2.077 3.754 1.00 0.00 C ATOM 200 C LYS A 13 -7.666 -1.187 4.999 1.00 0.00 C ATOM 201 O LYS A 13 -8.674 -0.701 5.513 1.00 0.00 O ATOM 202 CB LYS A 13 -7.655 -3.571 4.080 1.00 0.00 C ATOM 203 CG LYS A 13 -8.698 -4.103 5.078 1.00 0.00 C ATOM 204 CD LYS A 13 -8.464 -5.582 5.435 1.00 0.00 C ATOM 205 CE LYS A 13 -8.487 -6.552 4.242 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.832 -6.645 3.610 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.076 -2.404 2.607 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.816 -1.887 3.390 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.728 -4.143 3.155 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.658 -3.745 4.485 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.667 -3.503 5.987 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.695 -3.987 4.654 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.501 -5.671 5.937 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.226 -5.892 6.150 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.761 -6.225 3.498 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.177 -7.542 4.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.795 -7.311 2.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.522 -6.983 4.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.119 -5.707 3.265 1.00 0.00 H new ATOM 220 N LYS A 14 -6.434 -0.947 5.470 1.00 0.00 N ATOM 221 CA LYS A 14 -6.138 -0.102 6.651 1.00 0.00 C ATOM 222 C LYS A 14 -6.116 1.402 6.330 1.00 0.00 C ATOM 223 O LYS A 14 -6.310 2.217 7.233 1.00 0.00 O ATOM 224 CB LYS A 14 -4.819 -0.550 7.318 1.00 0.00 C ATOM 225 CG LYS A 14 -4.949 -1.749 8.277 1.00 0.00 C ATOM 226 CD LYS A 14 -5.445 -3.057 7.638 1.00 0.00 C ATOM 227 CE LYS A 14 -5.334 -4.255 8.596 1.00 0.00 C ATOM 228 NZ LYS A 14 -6.251 -4.145 9.763 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.597 -1.338 5.038 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.958 -0.246 7.355 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.103 -0.805 6.537 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.403 0.293 7.869 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.977 -1.934 8.733 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.632 -1.476 9.081 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.483 -2.937 7.329 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.866 -3.261 6.737 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.555 -5.173 8.051 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.307 -4.336 8.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.135 -4.978 10.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.025 -3.285 10.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.234 -4.096 9.428 1.00 0.00 H new ATOM 242 N GLY A 15 -5.897 1.777 5.066 1.00 0.00 N ATOM 243 CA GLY A 15 -5.879 3.173 4.599 1.00 0.00 C ATOM 244 C GLY A 15 -4.476 3.793 4.595 1.00 0.00 C ATOM 245 O GLY A 15 -4.325 5.015 4.586 1.00 0.00 O ATOM 0 H GLY A 15 -5.723 1.105 4.319 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.291 3.217 3.591 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.531 3.771 5.236 1.00 0.00 H new ATOM 249 N LYS A 16 -3.444 2.941 4.629 1.00 0.00 N ATOM 250 CA LYS A 16 -2.017 3.278 4.608 1.00 0.00 C ATOM 251 C LYS A 16 -1.436 3.404 3.188 1.00 0.00 C ATOM 252 O LYS A 16 -0.291 3.825 3.030 1.00 0.00 O ATOM 253 CB LYS A 16 -1.285 2.193 5.416 1.00 0.00 C ATOM 254 CG LYS A 16 -1.714 2.011 6.885 1.00 0.00 C ATOM 255 CD LYS A 16 -1.536 3.242 7.791 1.00 0.00 C ATOM 256 CE LYS A 16 -2.749 4.184 7.765 1.00 0.00 C ATOM 257 NZ LYS A 16 -2.578 5.321 8.707 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.594 1.933 4.675 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.878 4.264 5.051 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.418 1.240 4.903 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.219 2.418 5.399 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.764 1.718 6.904 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.145 1.185 7.311 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.361 2.911 8.815 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.649 3.792 7.478 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.892 4.566 6.754 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.649 3.627 8.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.415 5.937 8.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.466 4.956 9.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.733 5.867 8.443 1.00 0.00 H new ATOM 271 N CYS A 17 -2.207 3.043 2.159 1.00 0.00 N ATOM 272 CA CYS A 17 -1.797 3.085 0.756 1.00 0.00 C ATOM 273 C CYS A 17 -1.626 4.533 0.255 1.00 0.00 C ATOM 274 O CYS A 17 -2.597 5.286 0.140 1.00 0.00 O ATOM 275 CB CYS A 17 -2.829 2.324 -0.082 1.00 0.00 C ATOM 276 SG CYS A 17 -2.312 2.047 -1.789 1.00 0.00 S ATOM 0 H CYS A 17 -3.161 2.704 2.284 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.823 2.607 0.655 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.028 1.361 0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.767 2.880 -0.081 1.00 0.00 H new ATOM 281 N LYS A 18 -0.379 4.909 -0.055 1.00 0.00 N ATOM 282 CA LYS A 18 0.043 6.244 -0.528 1.00 0.00 C ATOM 283 C LYS A 18 1.096 6.125 -1.634 1.00 0.00 C ATOM 284 O LYS A 18 1.661 5.049 -1.825 1.00 0.00 O ATOM 285 CB LYS A 18 0.588 7.071 0.659 1.00 0.00 C ATOM 286 CG LYS A 18 -0.484 7.416 1.711 1.00 0.00 C ATOM 287 CD LYS A 18 0.079 8.205 2.907 1.00 0.00 C ATOM 288 CE LYS A 18 0.636 9.597 2.565 1.00 0.00 C ATOM 289 NZ LYS A 18 -0.429 10.552 2.154 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.406 4.262 0.019 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.823 6.756 -0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.392 6.515 1.140 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.023 7.995 0.278 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.275 7.999 1.238 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.940 6.494 2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.709 8.319 3.651 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.872 7.617 3.370 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.163 9.997 3.431 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.367 9.505 1.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.002 11.475 1.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.917 10.187 1.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.114 10.663 2.929 1.00 0.00 H new ATOM 303 N GLY A 19 1.331 7.216 -2.369 1.00 0.00 N ATOM 304 CA GLY A 19 2.423 7.410 -3.340 1.00 0.00 C ATOM 305 C GLY A 19 2.864 6.150 -4.109 1.00 0.00 C ATOM 306 O GLY A 19 2.139 5.711 -5.007 1.00 0.00 O ATOM 0 H GLY A 19 0.731 8.038 -2.302 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.112 8.164 -4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.287 7.812 -2.812 1.00 0.00 H new ATOM 310 N PRO A 20 4.017 5.539 -3.761 1.00 0.00 N ATOM 311 CA PRO A 20 4.604 4.397 -4.474 1.00 0.00 C ATOM 312 C PRO A 20 3.845 3.063 -4.325 1.00 0.00 C ATOM 313 O PRO A 20 4.253 2.069 -4.924 1.00 0.00 O ATOM 314 CB PRO A 20 6.040 4.299 -3.944 1.00 0.00 C ATOM 315 CG PRO A 20 5.905 4.795 -2.506 1.00 0.00 C ATOM 316 CD PRO A 20 4.880 5.917 -2.646 1.00 0.00 C ATOM 0 HA PRO A 20 4.553 4.572 -5.549 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.418 3.277 -3.986 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.727 4.917 -4.522 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.559 4.009 -1.835 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.854 5.157 -2.110 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.303 6.035 -1.729 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.370 6.871 -2.839 1.00 0.00 H new ATOM 324 N LEU A 21 2.745 3.020 -3.566 1.00 0.00 N ATOM 325 CA LEU A 21 1.773 1.916 -3.556 1.00 0.00 C ATOM 326 C LEU A 21 0.455 2.331 -4.241 1.00 0.00 C ATOM 327 O LEU A 21 -0.087 1.586 -5.062 1.00 0.00 O ATOM 328 CB LEU A 21 1.558 1.467 -2.089 1.00 0.00 C ATOM 329 CG LEU A 21 1.335 -0.039 -1.847 1.00 0.00 C ATOM 330 CD1 LEU A 21 0.303 -0.678 -2.773 1.00 0.00 C ATOM 331 CD2 LEU A 21 2.638 -0.826 -1.985 1.00 0.00 C ATOM 0 H LEU A 21 2.497 3.772 -2.923 1.00 0.00 H new ATOM 0 HA LEU A 21 2.157 1.072 -4.129 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.426 1.779 -1.508 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.698 2.006 -1.692 1.00 0.00 H new ATOM 0 HG LEU A 21 0.952 -0.091 -0.828 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.208 -1.737 -2.535 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.661 -0.187 -2.637 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.624 -0.566 -3.808 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.445 -1.884 -1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.038 -0.693 -2.990 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.362 -0.463 -1.255 1.00 0.00 H new ATOM 343 N LYS A 22 -0.022 3.557 -3.973 1.00 0.00 N ATOM 344 CA LYS A 22 -1.258 4.138 -4.543 1.00 0.00 C ATOM 345 C LYS A 22 -1.211 4.195 -6.071 1.00 0.00 C ATOM 346 O LYS A 22 -2.184 3.833 -6.727 1.00 0.00 O ATOM 347 CB LYS A 22 -1.475 5.535 -3.933 1.00 0.00 C ATOM 348 CG LYS A 22 -2.792 6.209 -4.354 1.00 0.00 C ATOM 349 CD LYS A 22 -2.957 7.582 -3.679 1.00 0.00 C ATOM 350 CE LYS A 22 -4.418 8.047 -3.559 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.162 7.996 -4.843 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.453 4.195 -3.334 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.102 3.496 -4.290 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.453 5.452 -2.846 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.643 6.178 -4.220 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.812 6.329 -5.437 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.632 5.568 -4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.516 7.541 -2.683 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.395 8.324 -4.246 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.930 7.424 -2.826 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.436 9.068 -3.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.925 8.703 -4.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.513 8.202 -5.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.570 7.048 -4.970 1.00 0.00 H new ATOM 365 N LEU A 23 -0.065 4.586 -6.629 1.00 0.00 N ATOM 366 CA LEU A 23 0.192 4.631 -8.075 1.00 0.00 C ATOM 367 C LEU A 23 0.270 3.230 -8.715 1.00 0.00 C ATOM 368 O LEU A 23 -0.127 3.050 -9.868 1.00 0.00 O ATOM 369 CB LEU A 23 1.479 5.461 -8.275 1.00 0.00 C ATOM 370 CG LEU A 23 1.917 5.679 -9.740 1.00 0.00 C ATOM 371 CD1 LEU A 23 2.636 7.023 -9.876 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.900 4.605 -10.225 1.00 0.00 C ATOM 0 H LEU A 23 0.735 4.890 -6.074 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.643 5.104 -8.593 1.00 0.00 H new ATOM 0 HB2 LEU A 23 1.336 6.436 -7.809 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.293 4.969 -7.742 1.00 0.00 H new ATOM 0 HG LEU A 23 1.007 5.638 -10.338 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.942 7.169 -10.912 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.963 7.827 -9.579 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.516 7.031 -9.233 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.176 4.805 -11.260 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.794 4.622 -9.602 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.429 3.624 -10.158 1.00 0.00 H new ATOM 384 N VAL A 24 0.766 2.235 -7.973 1.00 0.00 N ATOM 385 CA VAL A 24 1.114 0.893 -8.483 1.00 0.00 C ATOM 386 C VAL A 24 -0.072 -0.081 -8.461 1.00 0.00 C ATOM 387 O VAL A 24 -0.189 -0.927 -9.348 1.00 0.00 O ATOM 388 CB VAL A 24 2.309 0.331 -7.680 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.733 -1.078 -8.113 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.532 1.241 -7.840 1.00 0.00 C ATOM 0 H VAL A 24 0.944 2.337 -6.974 1.00 0.00 H new ATOM 0 HA VAL A 24 1.394 1.000 -9.531 1.00 0.00 H new ATOM 0 HB VAL A 24 1.966 0.287 -6.646 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.576 -1.407 -7.506 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.899 -1.766 -7.978 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.025 -1.063 -9.163 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.366 0.833 -7.269 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.807 1.299 -8.893 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.294 2.239 -7.472 1.00 0.00 H new ATOM 400 N CYS A 25 -0.956 0.037 -7.466 1.00 0.00 N ATOM 401 CA CYS A 25 -2.039 -0.923 -7.196 1.00 0.00 C ATOM 402 C CYS A 25 -3.449 -0.299 -7.284 1.00 0.00 C ATOM 403 O CYS A 25 -4.459 -1.004 -7.230 1.00 0.00 O ATOM 404 CB CYS A 25 -1.771 -1.533 -5.816 1.00 0.00 C ATOM 405 SG CYS A 25 -2.716 -3.040 -5.472 1.00 0.00 S ATOM 0 H CYS A 25 -0.941 0.818 -6.810 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.036 -1.693 -7.968 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.708 -1.757 -5.731 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.002 -0.791 -5.052 1.00 0.00 H new ATOM 410 N LYS A 26 -3.502 1.029 -7.442 1.00 0.00 N ATOM 411 CA LYS A 26 -4.676 1.907 -7.385 1.00 0.00 C ATOM 412 C LYS A 26 -5.367 1.906 -6.014 1.00 0.00 C ATOM 413 O LYS A 26 -6.114 0.991 -5.656 1.00 0.00 O ATOM 414 CB LYS A 26 -5.608 1.691 -8.597 1.00 0.00 C ATOM 415 CG LYS A 26 -6.161 3.027 -9.123 1.00 0.00 C ATOM 416 CD LYS A 26 -7.215 3.666 -8.204 1.00 0.00 C ATOM 417 CE LYS A 26 -7.431 5.148 -8.528 1.00 0.00 C ATOM 418 NZ LYS A 26 -8.058 5.848 -7.378 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.652 1.562 -7.629 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.324 2.934 -7.481 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.062 1.183 -9.392 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.434 1.040 -8.311 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.335 3.726 -9.254 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.600 2.866 -10.107 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.159 3.130 -8.306 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.901 3.563 -7.165 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.477 5.616 -8.769 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.065 5.245 -9.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.166 6.858 -7.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.993 5.434 -7.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.455 5.743 -6.537 1.00 0.00 H new ATOM 432 N CYS A 27 -5.142 2.996 -5.280 1.00 0.00 N ATOM 433 CA CYS A 27 -5.835 3.357 -4.040 1.00 0.00 C ATOM 434 C CYS A 27 -6.451 4.777 -4.123 1.00 0.00 C ATOM 435 O CYS A 27 -6.290 5.458 -5.167 1.00 0.00 O ATOM 436 CB CYS A 27 -4.857 3.179 -2.865 1.00 0.00 C ATOM 437 SG CYS A 27 -4.040 1.567 -2.741 1.00 0.00 S ATOM 438 OXT CYS A 27 -7.102 5.206 -3.146 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.438 3.685 -5.545 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.685 2.694 -3.877 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.088 3.948 -2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.400 3.360 -1.937 1.00 0.00 H new TER 443 CYS A 27