USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 LYS N :NH3+ 175:sc= 0 (180deg=-0.0346) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= -0.0209 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 87:sc= 0.373 USER MOD Single : A 8 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.41) USER MOD Single : A 9 ASN : amide:sc= -0.481 X(o=-0.48,f=-0.15) USER MOD Single : A 13 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0192) USER MOD Single : A 15 THR OG1 : rot -38:sc= -0.63 USER MOD Single : A 16 HIS : no HD1:sc= -0.0101 X(o=-0.01,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.062 -0.210 0.138 1.00 74.03 N ATOM 2 CA LYS A 1 2.464 0.255 -1.184 1.00 45.22 C ATOM 3 C LYS A 1 1.984 -0.704 -2.268 1.00 65.53 C ATOM 4 O LYS A 1 2.734 -1.048 -3.183 1.00 31.12 O ATOM 5 CB LYS A 1 3.986 0.401 -1.254 1.00 63.34 C ATOM 6 CG LYS A 1 4.514 1.629 -0.533 1.00 73.01 C ATOM 7 CD LYS A 1 5.507 2.396 -1.390 1.00 72.44 C ATOM 8 CE LYS A 1 6.432 3.253 -0.540 1.00 54.12 C ATOM 9 NZ LYS A 1 7.687 2.534 -0.188 1.00 61.12 N ATOM 0 H1 LYS A 1 2.471 0.412 0.864 1.00 74.03 H new ATOM 0 H2 LYS A 1 1.025 -0.192 0.212 1.00 74.03 H new ATOM 0 H3 LYS A 1 2.403 -1.182 0.283 1.00 74.03 H new ATOM 0 HA LYS A 1 2.003 1.228 -1.355 1.00 45.22 H new ATOM 0 HB2 LYS A 1 4.448 -0.488 -0.825 1.00 63.34 H new ATOM 0 HB3 LYS A 1 4.290 0.445 -2.300 1.00 63.34 H new ATOM 0 HG2 LYS A 1 3.682 2.281 -0.267 1.00 73.01 H new ATOM 0 HG3 LYS A 1 4.993 1.327 0.398 1.00 73.01 H new ATOM 0 HD2 LYS A 1 6.098 1.695 -1.979 1.00 72.44 H new ATOM 0 HD3 LYS A 1 4.968 3.029 -2.095 1.00 72.44 H new ATOM 0 HE2 LYS A 1 6.677 4.168 -1.079 1.00 54.12 H new ATOM 0 HE3 LYS A 1 5.915 3.550 0.373 1.00 54.12 H new ATOM 0 HZ1 LYS A 1 8.290 3.152 0.391 1.00 61.12 H new ATOM 0 HZ2 LYS A 1 7.455 1.674 0.349 1.00 61.12 H new ATOM 0 HZ3 LYS A 1 8.193 2.273 -1.058 1.00 61.12 H new ATOM 23 N TYR A 2 0.732 -1.132 -2.161 1.00 35.23 N ATOM 24 CA TYR A 2 0.152 -2.053 -3.132 1.00 2.14 C ATOM 25 C TYR A 2 -1.067 -1.435 -3.808 1.00 55.32 C ATOM 26 O TYR A 2 -2.081 -2.102 -4.014 1.00 43.11 O ATOM 27 CB TYR A 2 -0.239 -3.366 -2.451 1.00 0.43 C ATOM 28 CG TYR A 2 -0.710 -4.431 -3.415 1.00 14.33 C ATOM 29 CD1 TYR A 2 -0.186 -4.515 -4.699 1.00 31.15 C ATOM 30 CD2 TYR A 2 -1.680 -5.354 -3.041 1.00 43.40 C ATOM 31 CE1 TYR A 2 -0.615 -5.486 -5.583 1.00 24.23 C ATOM 32 CE2 TYR A 2 -2.113 -6.329 -3.918 1.00 71.11 C ATOM 33 CZ TYR A 2 -1.578 -6.391 -5.188 1.00 0.12 C ATOM 34 OH TYR A 2 -2.006 -7.361 -6.065 1.00 54.41 O ATOM 0 H TYR A 2 0.098 -0.856 -1.411 1.00 35.23 H new ATOM 0 HA TYR A 2 0.903 -2.257 -3.895 1.00 2.14 H new ATOM 0 HB2 TYR A 2 0.617 -3.745 -1.893 1.00 0.43 H new ATOM 0 HB3 TYR A 2 -1.029 -3.169 -1.726 1.00 0.43 H new ATOM 0 HD1 TYR A 2 0.569 -3.809 -5.011 1.00 31.15 H new ATOM 0 HD2 TYR A 2 -2.102 -5.308 -2.048 1.00 43.40 H new ATOM 0 HE1 TYR A 2 -0.199 -5.536 -6.578 1.00 24.23 H new ATOM 0 HE2 TYR A 2 -2.867 -7.039 -3.611 1.00 71.11 H new ATOM 0 HH TYR A 2 -2.686 -7.918 -5.631 1.00 54.41 H new ATOM 44 N GLU A 3 -0.960 -0.155 -4.152 1.00 34.02 N ATOM 45 CA GLU A 3 -2.054 0.554 -4.805 1.00 74.01 C ATOM 46 C GLU A 3 -1.622 1.083 -6.170 1.00 20.33 C ATOM 47 O GLU A 3 -2.256 0.799 -7.186 1.00 54.23 O ATOM 48 CB GLU A 3 -2.538 1.710 -3.928 1.00 11.42 C ATOM 49 CG GLU A 3 -3.139 1.262 -2.606 1.00 72.23 C ATOM 50 CD GLU A 3 -4.609 1.613 -2.485 1.00 12.42 C ATOM 51 OE1 GLU A 3 -4.953 2.800 -2.665 1.00 2.35 O ATOM 52 OE2 GLU A 3 -5.416 0.701 -2.210 1.00 71.50 O ATOM 0 H GLU A 3 -0.127 0.411 -3.989 1.00 34.02 H new ATOM 0 HA GLU A 3 -2.873 -0.150 -4.950 1.00 74.01 H new ATOM 0 HB2 GLU A 3 -1.701 2.379 -3.729 1.00 11.42 H new ATOM 0 HB3 GLU A 3 -3.282 2.286 -4.479 1.00 11.42 H new ATOM 0 HG2 GLU A 3 -3.017 0.184 -2.503 1.00 72.23 H new ATOM 0 HG3 GLU A 3 -2.590 1.725 -1.786 1.00 72.23 H new ATOM 59 N ILE A 4 -0.539 1.853 -6.183 1.00 71.42 N ATOM 60 CA ILE A 4 -0.022 2.420 -7.422 1.00 4.51 C ATOM 61 C ILE A 4 1.451 2.074 -7.612 1.00 61.14 C ATOM 62 O ILE A 4 2.057 2.424 -8.626 1.00 23.32 O ATOM 63 CB ILE A 4 -0.185 3.952 -7.451 1.00 21.34 C ATOM 64 CG1 ILE A 4 -1.648 4.335 -7.217 1.00 23.21 C ATOM 65 CG2 ILE A 4 0.310 4.512 -8.775 1.00 41.44 C ATOM 66 CD1 ILE A 4 -2.585 3.823 -8.288 1.00 41.13 C ATOM 0 H ILE A 4 -0.003 2.098 -5.350 1.00 71.42 H new ATOM 0 HA ILE A 4 -0.603 1.985 -8.235 1.00 4.51 H new ATOM 0 HB ILE A 4 0.416 4.382 -6.650 1.00 21.34 H new ATOM 0 HG12 ILE A 4 -1.967 3.946 -6.250 1.00 23.21 H new ATOM 0 HG13 ILE A 4 -1.727 5.421 -7.165 1.00 23.21 H new ATOM 0 HG21 ILE A 4 0.188 5.595 -8.780 1.00 41.44 H new ATOM 0 HG22 ILE A 4 1.364 4.265 -8.903 1.00 41.44 H new ATOM 0 HG23 ILE A 4 -0.267 4.078 -9.592 1.00 41.44 H new ATOM 0 HD11 ILE A 4 -3.605 4.132 -8.057 1.00 41.13 H new ATOM 0 HD12 ILE A 4 -2.292 4.233 -9.254 1.00 41.13 H new ATOM 0 HD13 ILE A 4 -2.535 2.735 -8.325 1.00 41.13 H new ATOM 78 N THR A 5 2.022 1.382 -6.631 1.00 64.15 N ATOM 79 CA THR A 5 3.424 0.987 -6.691 1.00 31.34 C ATOM 80 C THR A 5 3.565 -0.487 -7.052 1.00 73.52 C ATOM 81 O THR A 5 3.995 -0.829 -8.155 1.00 35.45 O ATOM 82 CB THR A 5 4.138 1.245 -5.350 1.00 54.23 C ATOM 83 OG1 THR A 5 4.401 2.644 -5.197 1.00 42.35 O ATOM 84 CG2 THR A 5 5.442 0.467 -5.273 1.00 23.20 C ATOM 0 H THR A 5 1.535 1.084 -5.786 1.00 64.15 H new ATOM 0 HA THR A 5 3.891 1.595 -7.466 1.00 31.34 H new ATOM 0 HB THR A 5 3.485 0.908 -4.545 1.00 54.23 H new ATOM 0 HG1 THR A 5 4.853 2.800 -4.342 1.00 42.35 H new ATOM 0 HG21 THR A 5 5.928 0.665 -4.318 1.00 23.20 H new ATOM 0 HG22 THR A 5 5.235 -0.600 -5.361 1.00 23.20 H new ATOM 0 HG23 THR A 5 6.099 0.777 -6.085 1.00 23.20 H new ATOM 92 N THR A 6 3.199 -1.359 -6.117 1.00 62.12 N ATOM 93 CA THR A 6 3.285 -2.797 -6.337 1.00 62.24 C ATOM 94 C THR A 6 2.122 -3.294 -7.188 1.00 41.45 C ATOM 95 O THR A 6 2.215 -4.337 -7.835 1.00 63.42 O ATOM 96 CB THR A 6 3.298 -3.570 -5.005 1.00 12.32 C ATOM 97 OG1 THR A 6 4.437 -3.186 -4.227 1.00 23.30 O ATOM 98 CG2 THR A 6 3.327 -5.071 -5.250 1.00 14.22 C ATOM 0 H THR A 6 2.840 -1.094 -5.200 1.00 62.12 H new ATOM 0 HA THR A 6 4.222 -2.980 -6.864 1.00 62.24 H new ATOM 0 HB THR A 6 2.387 -3.325 -4.459 1.00 12.32 H new ATOM 0 HG1 THR A 6 4.217 -2.393 -3.695 1.00 23.30 H new ATOM 0 HG21 THR A 6 3.336 -5.596 -4.295 1.00 14.22 H new ATOM 0 HG22 THR A 6 2.443 -5.364 -5.817 1.00 14.22 H new ATOM 0 HG23 THR A 6 4.223 -5.330 -5.814 1.00 14.22 H new ATOM 106 N ILE A 7 1.028 -2.540 -7.184 1.00 50.34 N ATOM 107 CA ILE A 7 -0.153 -2.903 -7.958 1.00 65.32 C ATOM 108 C ILE A 7 0.144 -2.886 -9.454 1.00 13.31 C ATOM 109 O ILE A 7 -0.491 -3.598 -10.232 1.00 74.21 O ATOM 110 CB ILE A 7 -1.330 -1.954 -7.668 1.00 50.23 C ATOM 111 CG1 ILE A 7 -2.407 -2.675 -6.855 1.00 61.11 C ATOM 112 CG2 ILE A 7 -1.911 -1.418 -8.968 1.00 44.33 C ATOM 113 CD1 ILE A 7 -3.158 -3.725 -7.644 1.00 0.22 C ATOM 0 H ILE A 7 0.935 -1.674 -6.653 1.00 50.34 H new ATOM 0 HA ILE A 7 -0.430 -3.913 -7.657 1.00 65.32 H new ATOM 0 HB ILE A 7 -0.962 -1.112 -7.082 1.00 50.23 H new ATOM 0 HG12 ILE A 7 -1.942 -3.146 -5.989 1.00 61.11 H new ATOM 0 HG13 ILE A 7 -3.117 -1.940 -6.476 1.00 61.11 H new ATOM 0 HG21 ILE A 7 -2.742 -0.749 -8.746 1.00 44.33 H new ATOM 0 HG22 ILE A 7 -1.141 -0.872 -9.513 1.00 44.33 H new ATOM 0 HG23 ILE A 7 -2.267 -2.249 -9.577 1.00 44.33 H new ATOM 0 HD11 ILE A 7 -3.905 -4.195 -7.005 1.00 0.22 H new ATOM 0 HD12 ILE A 7 -3.652 -3.256 -8.495 1.00 0.22 H new ATOM 0 HD13 ILE A 7 -2.459 -4.481 -8.001 1.00 0.22 H new ATOM 125 N HIS A 8 1.114 -2.068 -9.850 1.00 0.11 N ATOM 126 CA HIS A 8 1.497 -1.959 -11.253 1.00 70.12 C ATOM 127 C HIS A 8 2.572 -2.983 -11.604 1.00 24.02 C ATOM 128 O HIS A 8 3.057 -3.026 -12.734 1.00 10.03 O ATOM 129 CB HIS A 8 2.001 -0.548 -11.558 1.00 71.22 C ATOM 130 CG HIS A 8 1.122 0.210 -12.505 1.00 1.12 C ATOM 131 ND1 HIS A 8 0.529 -0.367 -13.608 1.00 21.44 N ATOM 132 CD2 HIS A 8 0.735 1.507 -12.508 1.00 5.24 C ATOM 133 CE1 HIS A 8 -0.183 0.542 -14.249 1.00 1.12 C ATOM 134 NE2 HIS A 8 -0.075 1.688 -13.601 1.00 43.35 N ATOM 0 H HIS A 8 1.649 -1.471 -9.219 1.00 0.11 H new ATOM 0 HA HIS A 8 0.615 -2.161 -11.861 1.00 70.12 H new ATOM 0 HB2 HIS A 8 2.082 0.010 -10.625 1.00 71.22 H new ATOM 0 HB3 HIS A 8 3.004 -0.612 -11.979 1.00 71.22 H new ATOM 0 HD2 HIS A 8 1.012 2.260 -11.785 1.00 5.24 H new ATOM 0 HE1 HIS A 8 -0.756 0.377 -15.149 1.00 1.12 H new ATOM 0 HE2 HIS A 8 -0.521 2.565 -13.869 1.00 43.35 H new ATOM 142 N ASN A 9 2.941 -3.805 -10.627 1.00 31.13 N ATOM 143 CA ASN A 9 3.960 -4.828 -10.832 1.00 41.10 C ATOM 144 C ASN A 9 3.401 -6.218 -10.547 1.00 33.33 C ATOM 145 O ASN A 9 3.841 -7.209 -11.132 1.00 54.23 O ATOM 146 CB ASN A 9 5.170 -4.559 -9.935 1.00 42.12 C ATOM 147 CG ASN A 9 5.646 -3.122 -10.022 1.00 43.33 C ATOM 148 OD1 ASN A 9 5.687 -2.534 -11.103 1.00 63.14 O ATOM 149 ND2 ASN A 9 6.009 -2.549 -8.881 1.00 5.33 N ATOM 0 H ASN A 9 2.550 -3.783 -9.685 1.00 31.13 H new ATOM 0 HA ASN A 9 4.273 -4.789 -11.875 1.00 41.10 H new ATOM 0 HB2 ASN A 9 4.912 -4.791 -8.902 1.00 42.12 H new ATOM 0 HB3 ASN A 9 5.984 -5.226 -10.218 1.00 42.12 H new ATOM 0 HD21 ASN A 9 6.338 -1.584 -8.877 1.00 5.33 H new ATOM 0 HD22 ASN A 9 5.959 -3.074 -8.008 1.00 5.33 H new ATOM 156 N LEU A 10 2.428 -6.285 -9.644 1.00 43.12 N ATOM 157 CA LEU A 10 1.807 -7.554 -9.281 1.00 1.11 C ATOM 158 C LEU A 10 0.452 -7.712 -9.963 1.00 41.12 C ATOM 159 O LEU A 10 -0.158 -8.780 -9.916 1.00 24.50 O ATOM 160 CB LEU A 10 1.641 -7.647 -7.763 1.00 54.31 C ATOM 161 CG LEU A 10 0.831 -8.838 -7.248 1.00 44.43 C ATOM 162 CD1 LEU A 10 1.422 -10.144 -7.755 1.00 45.14 C ATOM 163 CD2 LEU A 10 0.778 -8.829 -5.728 1.00 3.15 C ATOM 0 H LEU A 10 2.052 -5.475 -9.150 1.00 43.12 H new ATOM 0 HA LEU A 10 2.459 -8.359 -9.619 1.00 1.11 H new ATOM 0 HB2 LEU A 10 2.632 -7.684 -7.311 1.00 54.31 H new ATOM 0 HB3 LEU A 10 1.165 -6.731 -7.413 1.00 54.31 H new ATOM 0 HG LEU A 10 -0.187 -8.752 -7.628 1.00 44.43 H new ATOM 0 HD11 LEU A 10 0.833 -10.980 -7.379 1.00 45.14 H new ATOM 0 HD12 LEU A 10 1.407 -10.151 -8.845 1.00 45.14 H new ATOM 0 HD13 LEU A 10 2.450 -10.238 -7.405 1.00 45.14 H new ATOM 0 HD21 LEU A 10 0.198 -9.683 -5.379 1.00 3.15 H new ATOM 0 HD22 LEU A 10 1.790 -8.890 -5.328 1.00 3.15 H new ATOM 0 HD23 LEU A 10 0.308 -7.907 -5.386 1.00 3.15 H new ATOM 175 N PHE A 11 -0.013 -6.642 -10.599 1.00 43.32 N ATOM 176 CA PHE A 11 -1.295 -6.662 -11.293 1.00 12.31 C ATOM 177 C PHE A 11 -1.123 -6.297 -12.765 1.00 33.14 C ATOM 178 O PHE A 11 -2.073 -6.360 -13.546 1.00 2.13 O ATOM 179 CB PHE A 11 -2.274 -5.693 -10.627 1.00 15.11 C ATOM 180 CG PHE A 11 -3.608 -6.309 -10.313 1.00 63.33 C ATOM 181 CD1 PHE A 11 -3.803 -7.006 -9.132 1.00 11.24 C ATOM 182 CD2 PHE A 11 -4.666 -6.193 -11.201 1.00 5.23 C ATOM 183 CE1 PHE A 11 -5.029 -7.574 -8.840 1.00 1.03 C ATOM 184 CE2 PHE A 11 -5.894 -6.758 -10.914 1.00 64.40 C ATOM 185 CZ PHE A 11 -6.075 -7.451 -9.733 1.00 11.12 C ATOM 0 H PHE A 11 0.479 -5.750 -10.648 1.00 43.32 H new ATOM 0 HA PHE A 11 -1.697 -7.673 -11.232 1.00 12.31 H new ATOM 0 HB2 PHE A 11 -1.830 -5.317 -9.705 1.00 15.11 H new ATOM 0 HB3 PHE A 11 -2.424 -4.834 -11.281 1.00 15.11 H new ATOM 0 HD1 PHE A 11 -2.988 -7.107 -8.431 1.00 11.24 H new ATOM 0 HD2 PHE A 11 -4.529 -5.655 -12.127 1.00 5.23 H new ATOM 0 HE1 PHE A 11 -5.169 -8.113 -7.915 1.00 1.03 H new ATOM 0 HE2 PHE A 11 -6.712 -6.658 -11.613 1.00 64.40 H new ATOM 0 HZ PHE A 11 -7.033 -7.896 -9.508 1.00 11.12 H new ATOM 195 N ARG A 12 0.095 -5.916 -13.135 1.00 54.51 N ATOM 196 CA ARG A 12 0.392 -5.539 -14.512 1.00 15.11 C ATOM 197 C ARG A 12 -0.145 -6.581 -15.488 1.00 75.15 C ATOM 198 O ARG A 12 -0.642 -6.243 -16.563 1.00 64.35 O ATOM 199 CB ARG A 12 1.900 -5.374 -14.704 1.00 22.01 C ATOM 200 CG ARG A 12 2.722 -6.465 -14.037 1.00 71.11 C ATOM 201 CD ARG A 12 4.093 -6.602 -14.681 1.00 10.15 C ATOM 202 NE ARG A 12 4.221 -7.845 -15.436 1.00 25.10 N ATOM 203 CZ ARG A 12 5.381 -8.321 -15.877 1.00 12.24 C ATOM 204 NH1 ARG A 12 6.506 -7.661 -15.638 1.00 13.12 N ATOM 205 NH2 ARG A 12 5.417 -9.459 -16.557 1.00 75.41 N ATOM 0 H ARG A 12 0.892 -5.860 -12.501 1.00 54.51 H new ATOM 0 HA ARG A 12 -0.099 -4.588 -14.716 1.00 15.11 H new ATOM 0 HB2 ARG A 12 2.123 -5.364 -15.771 1.00 22.01 H new ATOM 0 HB3 ARG A 12 2.205 -4.406 -14.306 1.00 22.01 H new ATOM 0 HG2 ARG A 12 2.838 -6.238 -12.977 1.00 71.11 H new ATOM 0 HG3 ARG A 12 2.191 -7.415 -14.104 1.00 71.11 H new ATOM 0 HD2 ARG A 12 4.268 -5.755 -15.345 1.00 10.15 H new ATOM 0 HD3 ARG A 12 4.861 -6.566 -13.909 1.00 10.15 H new ATOM 0 HE ARG A 12 3.374 -8.377 -15.636 1.00 25.10 H new ATOM 0 HH11 ARG A 12 6.483 -6.786 -15.115 1.00 13.12 H new ATOM 0 HH12 ARG A 12 7.395 -8.028 -15.978 1.00 13.12 H new ATOM 0 HH21 ARG A 12 4.554 -9.970 -16.742 1.00 75.41 H new ATOM 0 HH22 ARG A 12 6.308 -9.823 -16.895 1.00 75.41 H new ATOM 219 N LYS A 13 -0.042 -7.850 -15.107 1.00 55.24 N ATOM 220 CA LYS A 13 -0.518 -8.943 -15.948 1.00 2.44 C ATOM 221 C LYS A 13 -2.008 -8.796 -16.240 1.00 3.12 C ATOM 222 O LYS A 13 -2.447 -8.964 -17.378 1.00 70.22 O ATOM 223 CB LYS A 13 -0.250 -10.288 -15.269 1.00 73.25 C ATOM 224 CG LYS A 13 -0.817 -10.384 -13.863 1.00 42.14 C ATOM 225 CD LYS A 13 -0.376 -11.663 -13.171 1.00 12.54 C ATOM 226 CE LYS A 13 -1.506 -12.679 -13.105 1.00 12.53 C ATOM 227 NZ LYS A 13 -2.547 -12.288 -12.114 1.00 5.55 N ATOM 0 H LYS A 13 0.367 -8.147 -14.221 1.00 55.24 H new ATOM 0 HA LYS A 13 0.024 -8.905 -16.893 1.00 2.44 H new ATOM 0 HB2 LYS A 13 -0.676 -11.085 -15.879 1.00 73.25 H new ATOM 0 HB3 LYS A 13 0.826 -10.458 -15.230 1.00 73.25 H new ATOM 0 HG2 LYS A 13 -0.493 -9.523 -13.279 1.00 42.14 H new ATOM 0 HG3 LYS A 13 -1.906 -10.349 -13.905 1.00 42.14 H new ATOM 0 HD2 LYS A 13 0.471 -12.093 -13.705 1.00 12.54 H new ATOM 0 HD3 LYS A 13 -0.033 -11.433 -12.162 1.00 12.54 H new ATOM 0 HE2 LYS A 13 -1.962 -12.779 -14.090 1.00 12.53 H new ATOM 0 HE3 LYS A 13 -1.101 -13.656 -12.840 1.00 12.53 H new ATOM 0 HZ1 LYS A 13 -3.188 -13.090 -11.949 1.00 5.55 H new ATOM 0 HZ2 LYS A 13 -2.091 -12.020 -11.219 1.00 5.55 H new ATOM 0 HZ3 LYS A 13 -3.090 -11.481 -12.481 1.00 5.55 H new ATOM 241 N LEU A 14 -2.780 -8.480 -15.206 1.00 72.03 N ATOM 242 CA LEU A 14 -4.222 -8.309 -15.353 1.00 5.24 C ATOM 243 C LEU A 14 -4.548 -6.961 -15.988 1.00 10.02 C ATOM 244 O LEU A 14 -5.356 -6.878 -16.914 1.00 2.53 O ATOM 245 CB LEU A 14 -4.909 -8.424 -13.991 1.00 54.22 C ATOM 246 CG LEU A 14 -6.190 -9.259 -13.955 1.00 10.54 C ATOM 247 CD1 LEU A 14 -5.923 -10.668 -14.459 1.00 71.13 C ATOM 248 CD2 LEU A 14 -6.763 -9.294 -12.545 1.00 74.25 C ATOM 0 H LEU A 14 -2.433 -8.337 -14.258 1.00 72.03 H new ATOM 0 HA LEU A 14 -4.593 -9.097 -16.008 1.00 5.24 H new ATOM 0 HB2 LEU A 14 -4.199 -8.853 -13.283 1.00 54.22 H new ATOM 0 HB3 LEU A 14 -5.143 -7.420 -13.638 1.00 54.22 H new ATOM 0 HG LEU A 14 -6.924 -8.793 -14.613 1.00 10.54 H new ATOM 0 HD11 LEU A 14 -6.846 -11.247 -14.426 1.00 71.13 H new ATOM 0 HD12 LEU A 14 -5.558 -10.624 -15.485 1.00 71.13 H new ATOM 0 HD13 LEU A 14 -5.173 -11.144 -13.828 1.00 71.13 H new ATOM 0 HD21 LEU A 14 -7.674 -9.892 -12.537 1.00 74.25 H new ATOM 0 HD22 LEU A 14 -6.033 -9.736 -11.867 1.00 74.25 H new ATOM 0 HD23 LEU A 14 -6.993 -8.279 -12.220 1.00 74.25 H new ATOM 260 N THR A 15 -3.913 -5.906 -15.486 1.00 31.44 N ATOM 261 CA THR A 15 -4.135 -4.562 -16.004 1.00 62.50 C ATOM 262 C THR A 15 -3.956 -4.521 -17.517 1.00 53.43 C ATOM 263 O THR A 15 -4.726 -3.871 -18.226 1.00 1.54 O ATOM 264 CB THR A 15 -3.176 -3.545 -15.357 1.00 62.50 C ATOM 265 OG1 THR A 15 -1.852 -3.725 -15.872 1.00 4.33 O ATOM 266 CG2 THR A 15 -3.163 -3.701 -13.844 1.00 4.02 C ATOM 0 H THR A 15 -3.241 -5.957 -14.721 1.00 31.44 H new ATOM 0 HA THR A 15 -5.161 -4.292 -15.754 1.00 62.50 H new ATOM 0 HB THR A 15 -3.527 -2.542 -15.600 1.00 62.50 H new ATOM 0 HG1 THR A 15 -1.675 -4.681 -15.992 1.00 4.33 H new ATOM 0 HG21 THR A 15 -2.479 -2.972 -13.409 1.00 4.02 H new ATOM 0 HG22 THR A 15 -4.167 -3.535 -13.452 1.00 4.02 H new ATOM 0 HG23 THR A 15 -2.834 -4.707 -13.585 1.00 4.02 H new ATOM 274 N HIS A 16 -2.937 -5.218 -18.008 1.00 22.41 N ATOM 275 CA HIS A 16 -2.658 -5.262 -19.439 1.00 52.30 C ATOM 276 C HIS A 16 -3.570 -6.264 -20.140 1.00 30.31 C ATOM 277 O HIS A 16 -3.870 -6.122 -21.325 1.00 50.24 O ATOM 278 CB HIS A 16 -1.194 -5.628 -19.684 1.00 72.03 C ATOM 279 CG HIS A 16 -0.773 -5.486 -21.114 1.00 43.14 C ATOM 280 ND1 HIS A 16 -1.008 -6.454 -22.068 1.00 51.41 N ATOM 281 CD2 HIS A 16 -0.129 -4.480 -21.752 1.00 23.42 C ATOM 282 CE1 HIS A 16 -0.526 -6.050 -23.230 1.00 24.31 C ATOM 283 NE2 HIS A 16 0.013 -4.856 -23.065 1.00 51.52 N ATOM 0 H HIS A 16 -2.290 -5.761 -17.436 1.00 22.41 H new ATOM 0 HA HIS A 16 -2.851 -4.272 -19.852 1.00 52.30 H new ATOM 0 HB2 HIS A 16 -0.561 -4.995 -19.063 1.00 72.03 H new ATOM 0 HB3 HIS A 16 -1.027 -6.657 -19.365 1.00 72.03 H new ATOM 0 HD2 HIS A 16 0.210 -3.554 -21.310 1.00 23.42 H new ATOM 0 HE1 HIS A 16 -0.566 -6.602 -24.157 1.00 24.31 H new ATOM 0 HE2 HIS A 16 0.462 -4.303 -23.795 1.00 51.52 H new ATOM 291 N ARG A 17 -4.007 -7.278 -19.400 1.00 4.04 N ATOM 292 CA ARG A 17 -4.882 -8.305 -19.951 1.00 32.12 C ATOM 293 C ARG A 17 -6.347 -7.976 -19.676 1.00 24.04 C ATOM 294 O ARG A 17 -6.983 -7.243 -20.434 1.00 44.02 O ATOM 295 CB ARG A 17 -4.536 -9.672 -19.359 1.00 23.44 C ATOM 296 CG ARG A 17 -3.230 -10.249 -19.880 1.00 43.25 C ATOM 297 CD ARG A 17 -2.891 -11.566 -19.200 1.00 71.15 C ATOM 298 NE ARG A 17 -1.979 -12.377 -20.002 1.00 71.53 N ATOM 299 CZ ARG A 17 -1.242 -13.364 -19.504 1.00 71.14 C ATOM 300 NH1 ARG A 17 -1.310 -13.660 -18.214 1.00 22.22 N ATOM 301 NH2 ARG A 17 -0.436 -14.057 -20.298 1.00 63.21 N ATOM 0 H ARG A 17 -3.769 -7.410 -18.417 1.00 4.04 H new ATOM 0 HA ARG A 17 -4.730 -8.335 -21.030 1.00 32.12 H new ATOM 0 HB2 ARG A 17 -4.477 -9.584 -18.274 1.00 23.44 H new ATOM 0 HB3 ARG A 17 -5.345 -10.369 -19.579 1.00 23.44 H new ATOM 0 HG2 ARG A 17 -3.303 -10.403 -20.957 1.00 43.25 H new ATOM 0 HG3 ARG A 17 -2.424 -9.535 -19.714 1.00 43.25 H new ATOM 0 HD2 ARG A 17 -2.439 -11.367 -18.228 1.00 71.15 H new ATOM 0 HD3 ARG A 17 -3.808 -12.126 -19.017 1.00 71.15 H new ATOM 0 HE ARG A 17 -1.904 -12.175 -20.999 1.00 71.53 H new ATOM 0 HH11 ARG A 17 -1.929 -13.130 -17.601 1.00 22.22 H new ATOM 0 HH12 ARG A 17 -0.743 -14.418 -17.834 1.00 22.22 H new ATOM 0 HH21 ARG A 17 -0.382 -13.832 -21.291 1.00 63.21 H new ATOM 0 HH22 ARG A 17 0.129 -14.815 -19.915 1.00 63.21 H new ATOM 315 N LEU A 18 -6.876 -8.523 -18.587 1.00 2.23 N ATOM 316 CA LEU A 18 -8.266 -8.288 -18.211 1.00 23.20 C ATOM 317 C LEU A 18 -8.360 -7.734 -16.793 1.00 34.21 C ATOM 318 O LEU A 18 -8.767 -8.436 -15.867 1.00 21.32 O ATOM 319 CB LEU A 18 -9.070 -9.585 -18.319 1.00 23.01 C ATOM 320 CG LEU A 18 -8.514 -10.785 -17.552 1.00 21.24 C ATOM 321 CD1 LEU A 18 -9.603 -11.432 -16.710 1.00 52.12 C ATOM 322 CD2 LEU A 18 -7.907 -11.798 -18.512 1.00 14.20 C ATOM 0 H LEU A 18 -6.364 -9.132 -17.949 1.00 2.23 H new ATOM 0 HA LEU A 18 -8.683 -7.551 -18.897 1.00 23.20 H new ATOM 0 HB2 LEU A 18 -10.083 -9.391 -17.966 1.00 23.01 H new ATOM 0 HB3 LEU A 18 -9.145 -9.856 -19.372 1.00 23.01 H new ATOM 0 HG LEU A 18 -7.728 -10.432 -16.884 1.00 21.24 H new ATOM 0 HD11 LEU A 18 -9.188 -12.284 -16.171 1.00 52.12 H new ATOM 0 HD12 LEU A 18 -9.991 -10.705 -15.996 1.00 52.12 H new ATOM 0 HD13 LEU A 18 -10.411 -11.771 -17.358 1.00 52.12 H new ATOM 0 HD21 LEU A 18 -7.516 -12.645 -17.948 1.00 14.20 H new ATOM 0 HD22 LEU A 18 -8.672 -12.146 -19.206 1.00 14.20 H new ATOM 0 HD23 LEU A 18 -7.097 -11.330 -19.071 1.00 14.20 H new ATOM 334 N PHE A 19 -7.984 -6.470 -16.631 1.00 33.02 N ATOM 335 CA PHE A 19 -8.028 -5.821 -15.326 1.00 1.13 C ATOM 336 C PHE A 19 -9.354 -6.098 -14.624 1.00 74.14 C ATOM 337 O PHE A 19 -9.401 -6.806 -13.618 1.00 43.11 O ATOM 338 CB PHE A 19 -7.823 -4.312 -15.476 1.00 31.01 C ATOM 339 CG PHE A 19 -7.426 -3.631 -14.197 1.00 52.35 C ATOM 340 CD1 PHE A 19 -6.310 -4.049 -13.492 1.00 4.02 C ATOM 341 CD2 PHE A 19 -8.170 -2.572 -13.701 1.00 72.42 C ATOM 342 CE1 PHE A 19 -5.941 -3.424 -12.315 1.00 54.02 C ATOM 343 CE2 PHE A 19 -7.807 -1.943 -12.526 1.00 24.35 C ATOM 344 CZ PHE A 19 -6.692 -2.370 -11.831 1.00 24.40 C ATOM 0 H PHE A 19 -7.645 -5.875 -17.387 1.00 33.02 H new ATOM 0 HA PHE A 19 -7.223 -6.232 -14.717 1.00 1.13 H new ATOM 0 HB2 PHE A 19 -7.055 -4.131 -16.228 1.00 31.01 H new ATOM 0 HB3 PHE A 19 -8.745 -3.863 -15.846 1.00 31.01 H new ATOM 0 HD1 PHE A 19 -5.721 -4.873 -13.866 1.00 4.02 H new ATOM 0 HD2 PHE A 19 -9.043 -2.235 -14.239 1.00 72.42 H new ATOM 0 HE1 PHE A 19 -5.068 -3.759 -11.775 1.00 54.02 H new ATOM 0 HE2 PHE A 19 -8.394 -1.118 -12.151 1.00 24.35 H new ATOM 0 HZ PHE A 19 -6.408 -1.881 -10.911 1.00 24.40 H new ATOM 354 N ARG A 20 -10.431 -5.535 -15.163 1.00 43.41 N ATOM 355 CA ARG A 20 -11.758 -5.719 -14.589 1.00 10.02 C ATOM 356 C ARG A 20 -12.643 -6.545 -15.518 1.00 43.33 C ATOM 357 O ARG A 20 -13.568 -7.223 -15.071 1.00 3.42 O ATOM 358 CB ARG A 20 -12.412 -4.363 -14.316 1.00 61.12 C ATOM 359 CG ARG A 20 -12.363 -3.414 -15.502 1.00 45.31 C ATOM 360 CD ARG A 20 -13.714 -2.761 -15.750 1.00 64.41 C ATOM 361 NE ARG A 20 -13.579 -1.397 -16.253 1.00 44.01 N ATOM 362 CZ ARG A 20 -14.609 -0.644 -16.620 1.00 13.51 C ATOM 363 NH1 ARG A 20 -15.844 -1.119 -16.540 1.00 32.34 N ATOM 364 NH2 ARG A 20 -14.406 0.589 -17.068 1.00 23.14 N ATOM 0 H ARG A 20 -10.410 -4.948 -15.997 1.00 43.41 H new ATOM 0 HA ARG A 20 -11.647 -6.257 -13.648 1.00 10.02 H new ATOM 0 HB2 ARG A 20 -13.452 -4.521 -14.031 1.00 61.12 H new ATOM 0 HB3 ARG A 20 -11.916 -3.895 -13.466 1.00 61.12 H new ATOM 0 HG2 ARG A 20 -11.613 -2.644 -15.322 1.00 45.31 H new ATOM 0 HG3 ARG A 20 -12.052 -3.959 -16.393 1.00 45.31 H new ATOM 0 HD2 ARG A 20 -14.279 -3.357 -16.467 1.00 64.41 H new ATOM 0 HD3 ARG A 20 -14.287 -2.750 -14.823 1.00 64.41 H new ATOM 0 HE ARG A 20 -12.642 -1.001 -16.326 1.00 44.01 H new ATOM 0 HH11 ARG A 20 -16.005 -2.066 -16.196 1.00 32.34 H new ATOM 0 HH12 ARG A 20 -16.633 -0.538 -16.823 1.00 32.34 H new ATOM 0 HH21 ARG A 20 -13.458 0.959 -17.131 1.00 23.14 H new ATOM 0 HH22 ARG A 20 -15.198 1.166 -17.350 1.00 23.14 H new ATOM 378 N ARG A 21 -12.352 -6.482 -16.814 1.00 11.24 N ATOM 379 CA ARG A 21 -13.122 -7.222 -17.806 1.00 40.11 C ATOM 380 C ARG A 21 -12.728 -8.696 -17.811 1.00 61.01 C ATOM 381 O ARG A 21 -12.835 -9.374 -18.833 1.00 43.44 O ATOM 382 CB ARG A 21 -12.911 -6.622 -19.197 1.00 51.14 C ATOM 383 CG ARG A 21 -13.766 -5.395 -19.467 1.00 51.35 C ATOM 384 CD ARG A 21 -13.323 -4.674 -20.731 1.00 41.10 C ATOM 385 NE ARG A 21 -13.735 -3.273 -20.735 1.00 42.20 N ATOM 386 CZ ARG A 21 -13.155 -2.334 -19.995 1.00 34.44 C ATOM 387 NH1 ARG A 21 -12.144 -2.646 -19.195 1.00 75.04 N ATOM 388 NH2 ARG A 21 -13.587 -1.081 -20.053 1.00 40.01 N ATOM 0 H ARG A 21 -11.589 -5.926 -17.201 1.00 11.24 H new ATOM 0 HA ARG A 21 -14.177 -7.147 -17.541 1.00 40.11 H new ATOM 0 HB2 ARG A 21 -11.861 -6.355 -19.313 1.00 51.14 H new ATOM 0 HB3 ARG A 21 -13.132 -7.381 -19.948 1.00 51.14 H new ATOM 0 HG2 ARG A 21 -14.810 -5.692 -19.563 1.00 51.35 H new ATOM 0 HG3 ARG A 21 -13.705 -4.714 -18.618 1.00 51.35 H new ATOM 0 HD2 ARG A 21 -12.238 -4.733 -20.821 1.00 41.10 H new ATOM 0 HD3 ARG A 21 -13.743 -5.178 -21.602 1.00 41.10 H new ATOM 0 HE ARG A 21 -14.510 -3.000 -21.339 1.00 42.20 H new ATOM 0 HH11 ARG A 21 -11.810 -3.609 -19.147 1.00 75.04 H new ATOM 0 HH12 ARG A 21 -11.701 -1.923 -18.628 1.00 75.04 H new ATOM 0 HH21 ARG A 21 -14.365 -0.838 -20.666 1.00 40.01 H new ATOM 0 HH22 ARG A 21 -13.141 -0.361 -19.485 1.00 40.01 H new TER 402 ARG A 21