USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 9 LYS NZ :NH3+ -123:sc= -0.232 (180deg=-1.12) USER MOD Set 1.2: A 12 LYS NZ :NH3+ -157:sc= 1.17 (180deg=0) USER MOD Set 1.3: A 13 SER OG : rot 170:sc= 0.677 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 159:sc= -0.916 (180deg=-1.91!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 2 -5.015 12.227 1.638 1.00 0.00 N ATOM 14 CA LEU A 2 -5.236 10.965 2.338 1.00 0.00 C ATOM 15 C LEU A 2 -4.845 9.783 1.457 1.00 0.00 C ATOM 16 O LEU A 2 -4.365 8.758 1.939 1.00 0.00 O ATOM 17 CB LEU A 2 -6.698 10.840 2.763 1.00 0.00 C ATOM 18 CG LEU A 2 -7.011 9.644 3.663 1.00 0.00 C ATOM 19 CD1 LEU A 2 -6.811 10.013 5.126 1.00 0.00 C ATOM 20 CD2 LEU A 2 -8.434 9.157 3.428 1.00 0.00 C ATOM 0 HA LEU A 2 -4.608 10.956 3.229 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.988 11.753 3.283 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.316 10.773 1.868 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.324 8.836 3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.038 9.151 5.753 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.776 10.316 5.287 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.475 10.837 5.388 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.639 8.306 4.077 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.135 9.961 3.652 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.548 8.855 2.387 1.00 0.00 H new ATOM 32 N TYR A 3 -5.050 9.932 0.163 1.00 0.00 N ATOM 33 CA TYR A 3 -4.713 8.878 -0.786 1.00 0.00 C ATOM 34 C TYR A 3 -3.298 8.384 -0.563 1.00 0.00 C ATOM 35 O TYR A 3 -2.987 7.220 -0.812 1.00 0.00 O ATOM 36 CB TYR A 3 -4.886 9.380 -2.218 1.00 0.00 C ATOM 37 CG TYR A 3 -6.223 10.038 -2.452 1.00 0.00 C ATOM 38 CD1 TYR A 3 -7.286 9.795 -1.594 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.425 10.899 -3.520 1.00 0.00 C ATOM 40 CE1 TYR A 3 -8.510 10.387 -1.789 1.00 0.00 C ATOM 41 CE2 TYR A 3 -7.652 11.500 -3.725 1.00 0.00 C ATOM 42 CZ TYR A 3 -8.694 11.240 -2.858 1.00 0.00 C ATOM 43 OH TYR A 3 -9.918 11.837 -3.059 1.00 0.00 O ATOM 0 H TYR A 3 -5.448 10.771 -0.260 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.393 8.041 -0.625 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.092 10.091 -2.447 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.773 8.543 -2.907 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.148 9.127 -0.756 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.612 11.103 -4.201 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.325 10.186 -1.109 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.795 12.170 -4.560 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.877 12.408 -3.854 1.00 0.00 H new ATOM 53 N LYS A 4 -2.451 9.265 -0.058 1.00 0.00 N ATOM 54 CA LYS A 4 -1.080 8.899 0.238 1.00 0.00 C ATOM 55 C LYS A 4 -1.092 7.715 1.176 1.00 0.00 C ATOM 56 O LYS A 4 -0.306 6.775 1.057 1.00 0.00 O ATOM 57 CB LYS A 4 -0.330 10.092 0.831 1.00 0.00 C ATOM 58 CG LYS A 4 -0.820 10.513 2.210 1.00 0.00 C ATOM 59 CD LYS A 4 -1.905 11.576 2.116 1.00 0.00 C ATOM 60 CE LYS A 4 -2.194 12.200 3.470 1.00 0.00 C ATOM 61 NZ LYS A 4 -1.514 13.514 3.632 1.00 0.00 N ATOM 0 H LYS A 4 -2.689 10.234 0.154 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.555 8.617 -0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.730 9.846 0.894 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.421 10.939 0.151 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.206 9.643 2.741 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.017 10.897 2.793 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.596 12.352 1.416 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.817 11.132 1.717 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.270 12.331 3.587 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.868 11.523 4.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.736 13.907 4.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.486 13.386 3.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.844 14.169 2.895 1.00 0.00 H new ATOM 75 N LYS A 5 -2.059 7.730 2.062 1.00 0.00 N ATOM 76 CA LYS A 5 -2.246 6.633 2.964 1.00 0.00 C ATOM 77 C LYS A 5 -2.542 5.403 2.131 1.00 0.00 C ATOM 78 O LYS A 5 -1.969 4.333 2.317 1.00 0.00 O ATOM 79 CB LYS A 5 -3.418 6.924 3.895 1.00 0.00 C ATOM 80 CG LYS A 5 -4.036 5.677 4.486 1.00 0.00 C ATOM 81 CD LYS A 5 -5.438 5.949 5.000 1.00 0.00 C ATOM 82 CE LYS A 5 -5.416 6.414 6.446 1.00 0.00 C ATOM 83 NZ LYS A 5 -4.582 7.637 6.619 1.00 0.00 N ATOM 0 H LYS A 5 -2.726 8.493 2.173 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.355 6.478 3.572 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.079 7.571 4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.182 7.474 3.345 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.069 4.891 3.731 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.412 5.310 5.301 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.914 6.708 4.379 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.040 5.044 4.916 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.434 6.618 6.778 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.028 5.616 7.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.859 8.125 7.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.579 7.368 6.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.725 8.272 5.808 1.00 0.00 H new ATOM 97 N PHE A 6 -3.450 5.586 1.195 1.00 0.00 N ATOM 98 CA PHE A 6 -3.848 4.507 0.310 1.00 0.00 C ATOM 99 C PHE A 6 -2.643 3.914 -0.390 1.00 0.00 C ATOM 100 O PHE A 6 -2.649 2.742 -0.763 1.00 0.00 O ATOM 101 CB PHE A 6 -4.864 4.982 -0.734 1.00 0.00 C ATOM 102 CG PHE A 6 -6.064 5.703 -0.177 1.00 0.00 C ATOM 103 CD1 PHE A 6 -6.252 5.847 1.191 1.00 0.00 C ATOM 104 CD2 PHE A 6 -7.002 6.246 -1.038 1.00 0.00 C ATOM 105 CE1 PHE A 6 -7.354 6.518 1.682 1.00 0.00 C ATOM 106 CE2 PHE A 6 -8.104 6.918 -0.551 1.00 0.00 C ATOM 107 CZ PHE A 6 -8.278 7.056 0.810 1.00 0.00 C ATOM 0 H PHE A 6 -3.927 6.471 1.026 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.318 3.742 0.927 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.357 5.643 -1.437 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.210 4.118 -1.301 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.530 5.430 1.877 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.869 6.142 -2.105 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.493 6.622 2.748 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.829 7.335 -1.234 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.138 7.585 1.193 1.00 0.00 H new ATOM 117 N LYS A 7 -1.600 4.716 -0.552 1.00 0.00 N ATOM 118 CA LYS A 7 -0.397 4.227 -1.192 1.00 0.00 C ATOM 119 C LYS A 7 0.290 3.247 -0.265 1.00 0.00 C ATOM 120 O LYS A 7 0.900 2.287 -0.715 1.00 0.00 O ATOM 121 CB LYS A 7 0.532 5.372 -1.622 1.00 0.00 C ATOM 122 CG LYS A 7 1.537 5.818 -0.572 1.00 0.00 C ATOM 123 CD LYS A 7 2.795 4.968 -0.595 1.00 0.00 C ATOM 124 CE LYS A 7 2.987 4.242 0.725 1.00 0.00 C ATOM 125 NZ LYS A 7 4.241 4.656 1.415 1.00 0.00 N ATOM 0 H LYS A 7 -1.565 5.691 -0.254 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.668 3.709 -2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.076 5.062 -2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.080 6.229 -1.904 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.801 6.862 -0.742 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.079 5.762 0.416 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.733 4.243 -1.407 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.661 5.599 -0.796 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.134 4.440 1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.010 3.167 0.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.332 4.136 2.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.058 4.444 0.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.210 5.677 1.609 1.00 0.00 H new ATOM 139 N LYS A 8 0.150 3.464 1.040 1.00 0.00 N ATOM 140 CA LYS A 8 0.733 2.541 2.011 1.00 0.00 C ATOM 141 C LYS A 8 0.161 1.149 1.784 1.00 0.00 C ATOM 142 O LYS A 8 0.884 0.148 1.748 1.00 0.00 O ATOM 143 CB LYS A 8 0.478 3.021 3.453 1.00 0.00 C ATOM 144 CG LYS A 8 -0.917 2.720 4.012 1.00 0.00 C ATOM 145 CD LYS A 8 -1.110 1.255 4.367 1.00 0.00 C ATOM 146 CE LYS A 8 -1.475 1.067 5.834 1.00 0.00 C ATOM 147 NZ LYS A 8 -2.862 1.525 6.129 1.00 0.00 N ATOM 0 H LYS A 8 -0.352 4.255 1.445 1.00 0.00 H new ATOM 0 HA LYS A 8 1.813 2.508 1.871 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.219 2.561 4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.642 4.098 3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.086 3.329 4.900 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.668 3.012 3.278 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.895 0.831 3.741 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.195 0.705 4.148 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.377 0.014 6.100 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.771 1.620 6.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.069 1.379 7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.950 2.536 5.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.537 0.980 5.555 1.00 0.00 H new ATOM 161 N LYS A 9 -1.147 1.112 1.601 1.00 0.00 N ATOM 162 CA LYS A 9 -1.856 -0.136 1.349 1.00 0.00 C ATOM 163 C LYS A 9 -1.660 -0.567 -0.093 1.00 0.00 C ATOM 164 O LYS A 9 -1.654 -1.757 -0.410 1.00 0.00 O ATOM 165 CB LYS A 9 -3.349 0.037 1.647 1.00 0.00 C ATOM 166 CG LYS A 9 -3.845 -0.777 2.833 1.00 0.00 C ATOM 167 CD LYS A 9 -3.909 -2.265 2.518 1.00 0.00 C ATOM 168 CE LYS A 9 -4.590 -2.545 1.184 1.00 0.00 C ATOM 169 NZ LYS A 9 -5.413 -3.787 1.223 1.00 0.00 N ATOM 0 H LYS A 9 -1.746 1.937 1.622 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.452 -0.907 2.005 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.551 1.092 1.834 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.920 -0.245 0.762 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.185 -0.615 3.685 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.835 -0.426 3.125 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.899 -2.674 2.501 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.448 -2.780 3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.224 -1.699 0.917 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.834 -2.636 0.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.090 -4.441 0.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.312 -4.241 2.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.412 -3.547 1.062 1.00 0.00 H new ATOM 183 N LEU A 10 -1.485 0.410 -0.960 1.00 0.00 N ATOM 184 CA LEU A 10 -1.273 0.136 -2.364 1.00 0.00 C ATOM 185 C LEU A 10 0.158 -0.302 -2.605 1.00 0.00 C ATOM 186 O LEU A 10 0.455 -0.927 -3.612 1.00 0.00 O ATOM 187 CB LEU A 10 -1.595 1.372 -3.198 1.00 0.00 C ATOM 188 CG LEU A 10 -1.940 1.082 -4.654 1.00 0.00 C ATOM 189 CD1 LEU A 10 -3.448 0.982 -4.839 1.00 0.00 C ATOM 190 CD2 LEU A 10 -1.357 2.150 -5.568 1.00 0.00 C ATOM 0 H LEU A 10 -1.486 1.400 -0.715 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.940 -0.672 -2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.432 1.897 -2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.740 2.047 -3.168 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.498 0.123 -4.925 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.673 0.775 -5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.838 0.176 -4.217 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.914 1.923 -4.547 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.615 1.924 -6.603 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.765 3.124 -5.297 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.272 2.169 -5.460 1.00 0.00 H new ATOM 202 N LEU A 11 1.033 0.030 -1.665 1.00 0.00 N ATOM 203 CA LEU A 11 2.441 -0.332 -1.771 1.00 0.00 C ATOM 204 C LEU A 11 2.636 -1.797 -1.450 1.00 0.00 C ATOM 205 O LEU A 11 3.364 -2.505 -2.145 1.00 0.00 O ATOM 206 CB LEU A 11 3.320 0.549 -0.859 1.00 0.00 C ATOM 207 CG LEU A 11 3.718 -0.065 0.492 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.875 -1.039 0.314 1.00 0.00 C ATOM 209 CD2 LEU A 11 4.094 1.021 1.491 1.00 0.00 C ATOM 0 H LEU A 11 0.793 0.549 -0.820 1.00 0.00 H new ATOM 0 HA LEU A 11 2.755 -0.157 -2.800 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.230 0.804 -1.402 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.790 1.482 -0.669 1.00 0.00 H new ATOM 0 HG LEU A 11 2.858 -0.609 0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.144 -1.465 1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.577 -1.838 -0.364 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.734 -0.512 -0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.372 0.562 2.440 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.936 1.595 1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.243 1.685 1.645 1.00 0.00 H new ATOM 221 N LYS A 12 1.970 -2.255 -0.406 1.00 0.00 N ATOM 222 CA LYS A 12 2.070 -3.652 -0.024 1.00 0.00 C ATOM 223 C LYS A 12 1.592 -4.514 -1.187 1.00 0.00 C ATOM 224 O LYS A 12 2.345 -5.356 -1.722 1.00 0.00 O ATOM 225 CB LYS A 12 1.265 -3.900 1.275 1.00 0.00 C ATOM 226 CG LYS A 12 0.059 -4.833 1.158 1.00 0.00 C ATOM 227 CD LYS A 12 -1.251 -4.104 1.391 1.00 0.00 C ATOM 228 CE LYS A 12 -2.362 -5.078 1.753 1.00 0.00 C ATOM 229 NZ LYS A 12 -2.875 -5.797 0.556 1.00 0.00 N ATOM 0 H LYS A 12 1.362 -1.689 0.186 1.00 0.00 H new ATOM 0 HA LYS A 12 3.104 -3.923 0.190 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.943 -4.309 2.024 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.918 -2.938 1.651 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.049 -5.289 0.168 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.156 -5.643 1.881 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.128 -3.374 2.191 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.527 -3.550 0.494 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.990 -5.800 2.480 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.179 -4.537 2.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.840 -6.137 0.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.887 -5.151 -0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.257 -6.607 0.346 1.00 0.00 H new ATOM 243 N SER A 13 0.346 -4.256 -1.592 1.00 0.00 N ATOM 244 CA SER A 13 -0.271 -4.958 -2.702 1.00 0.00 C ATOM 245 C SER A 13 0.452 -4.638 -3.991 1.00 0.00 C ATOM 246 O SER A 13 0.669 -5.522 -4.820 1.00 0.00 O ATOM 247 CB SER A 13 -1.737 -4.558 -2.843 1.00 0.00 C ATOM 248 OG SER A 13 -2.343 -4.369 -1.574 1.00 0.00 O ATOM 0 H SER A 13 -0.255 -3.556 -1.157 1.00 0.00 H new ATOM 0 HA SER A 13 -0.207 -6.027 -2.501 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.811 -3.639 -3.425 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.275 -5.329 -3.395 1.00 0.00 H new ATOM 0 HG SER A 13 -3.226 -3.960 -1.691 1.00 0.00 H new ATOM 254 N LEU A 14 0.832 -3.366 -4.155 1.00 0.00 N ATOM 255 CA LEU A 14 1.544 -2.942 -5.354 1.00 0.00 C ATOM 256 C LEU A 14 2.497 -4.039 -5.785 1.00 0.00 C ATOM 257 O LEU A 14 2.356 -4.616 -6.862 1.00 0.00 O ATOM 258 CB LEU A 14 2.320 -1.640 -5.098 1.00 0.00 C ATOM 259 CG LEU A 14 3.546 -1.414 -5.987 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.432 -0.097 -6.744 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.824 -1.448 -5.157 1.00 0.00 C ATOM 0 H LEU A 14 0.658 -2.623 -3.478 1.00 0.00 H new ATOM 0 HA LEU A 14 0.819 -2.754 -6.146 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.638 -0.800 -5.230 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.642 -1.629 -4.057 1.00 0.00 H new ATOM 0 HG LEU A 14 3.589 -2.222 -6.718 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.315 0.041 -7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.542 -0.115 -7.373 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.358 0.726 -6.033 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.684 -1.286 -5.807 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.787 -0.664 -4.400 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.916 -2.419 -4.670 1.00 0.00 H new ATOM 273 N LYS A 15 3.460 -4.329 -4.925 1.00 0.00 N ATOM 274 CA LYS A 15 4.425 -5.363 -5.218 1.00 0.00 C ATOM 275 C LYS A 15 3.987 -6.732 -4.685 1.00 0.00 C ATOM 276 O LYS A 15 3.469 -7.554 -5.441 1.00 0.00 O ATOM 277 CB LYS A 15 5.798 -4.982 -4.659 1.00 0.00 C ATOM 278 CG LYS A 15 6.940 -5.756 -5.294 1.00 0.00 C ATOM 279 CD LYS A 15 7.150 -7.097 -4.610 1.00 0.00 C ATOM 280 CE LYS A 15 6.726 -8.255 -5.502 1.00 0.00 C ATOM 281 NZ LYS A 15 7.574 -9.459 -5.288 1.00 0.00 N ATOM 0 H LYS A 15 3.590 -3.864 -4.026 1.00 0.00 H new ATOM 0 HA LYS A 15 4.492 -5.448 -6.303 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.962 -3.915 -4.812 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.805 -5.155 -3.583 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.730 -5.914 -6.352 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.856 -5.169 -5.235 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.201 -7.209 -4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.580 -7.125 -3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 15 5.684 -8.505 -5.302 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.786 -7.950 -6.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.253 -10.225 -5.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.565 -9.228 -5.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.497 -9.766 -4.297 1.00 0.00 H new ATOM 295 N ARG A 16 4.208 -6.987 -3.393 1.00 0.00 N ATOM 296 CA ARG A 16 3.841 -8.273 -2.806 1.00 0.00 C ATOM 297 C ARG A 16 2.486 -8.251 -2.113 1.00 0.00 C ATOM 298 O ARG A 16 1.473 -8.684 -2.662 1.00 0.00 O ATOM 299 CB ARG A 16 4.936 -8.748 -1.848 1.00 0.00 C ATOM 300 CG ARG A 16 4.545 -9.956 -1.010 1.00 0.00 C ATOM 301 CD ARG A 16 4.135 -11.132 -1.881 1.00 0.00 C ATOM 302 NE ARG A 16 2.993 -11.854 -1.324 1.00 0.00 N ATOM 303 CZ ARG A 16 2.531 -13.003 -1.814 1.00 0.00 C ATOM 304 NH1 ARG A 16 3.102 -13.556 -2.877 1.00 0.00 N ATOM 305 NH2 ARG A 16 1.494 -13.600 -1.242 1.00 0.00 N ATOM 0 H ARG A 16 4.634 -6.327 -2.742 1.00 0.00 H new ATOM 0 HA ARG A 16 3.748 -8.981 -3.629 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.828 -8.992 -2.425 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.202 -7.927 -1.182 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.383 -10.247 -0.376 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.722 -9.689 -0.347 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.885 -10.774 -2.880 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.978 -11.815 -1.989 1.00 0.00 H new ATOM 0 HE ARG A 16 2.522 -11.454 -0.512 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.899 -13.101 -3.323 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.744 -14.436 -3.248 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.050 -13.179 -0.426 1.00 0.00 H new ATOM 0 HH22 ARG A 16 1.141 -14.480 -1.618 1.00 0.00 H new ATOM 319 N LEU A 17 2.514 -7.755 -0.876 1.00 0.00 N ATOM 320 CA LEU A 17 1.342 -7.662 -0.006 1.00 0.00 C ATOM 321 C LEU A 17 1.789 -7.575 1.459 1.00 0.00 C ATOM 322 O LEU A 17 1.054 -7.102 2.322 1.00 0.00 O ATOM 323 CB LEU A 17 0.401 -8.867 -0.212 1.00 0.00 C ATOM 324 CG LEU A 17 -0.058 -9.596 1.058 1.00 0.00 C ATOM 325 CD1 LEU A 17 -0.995 -8.720 1.880 1.00 0.00 C ATOM 326 CD2 LEU A 17 -0.735 -10.910 0.697 1.00 0.00 C ATOM 0 H LEU A 17 3.367 -7.400 -0.443 1.00 0.00 H new ATOM 0 HA LEU A 17 0.789 -6.759 -0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.484 -8.523 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.904 -9.587 -0.857 1.00 0.00 H new ATOM 0 HG LEU A 17 0.821 -9.811 1.665 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.306 -9.259 2.775 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.478 -7.805 2.169 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.873 -8.468 1.285 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.055 -11.416 1.607 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.603 -10.711 0.068 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.033 -11.545 0.157 1.00 0.00 H new ATOM 338 N GLY A 18 3.006 -8.039 1.731 1.00 0.00 N ATOM 339 CA GLY A 18 3.531 -8.005 3.084 1.00 0.00 C ATOM 340 C GLY A 18 5.024 -8.271 3.129 1.00 0.00 C ATOM 341 O GLY A 18 5.771 -7.518 3.750 1.00 99.99 O ATOM 0 H GLY A 18 3.638 -8.438 1.037 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.324 -7.031 3.527 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.013 -8.748 3.691 1.00 0.00 H new