USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 240 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -161:sc= -0.511 (180deg=-1.45) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -136:sc= -2.3! (180deg=-4.98!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.638 K(o=-0.64,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.905 -1.394 -3.322 1.00 0.00 N ATOM 2 CA GLY A 1 54.740 -1.291 -1.884 1.00 0.00 C ATOM 3 C GLY A 1 55.453 -0.081 -1.316 1.00 0.00 C ATOM 4 O GLY A 1 54.951 1.041 -1.395 1.00 0.00 O ATOM 0 H1 GLY A 1 54.402 -2.235 -3.670 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.515 -0.544 -3.778 1.00 0.00 H new ATOM 0 H3 GLY A 1 55.916 -1.477 -3.550 1.00 0.00 H new ATOM 0 HA2 GLY A 1 53.678 -1.232 -1.644 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.124 -2.194 -1.409 1.00 0.00 H new ATOM 10 N ARG A 2 56.630 -0.308 -0.740 1.00 0.00 N ATOM 11 CA ARG A 2 57.414 0.778 -0.156 1.00 0.00 C ATOM 12 C ARG A 2 58.152 1.554 -1.245 1.00 0.00 C ATOM 13 O ARG A 2 59.381 1.619 -1.252 1.00 0.00 O ATOM 14 CB ARG A 2 58.421 0.214 0.854 1.00 0.00 C ATOM 15 CG ARG A 2 59.165 -0.975 0.239 1.00 0.00 C ATOM 16 CD ARG A 2 60.339 -1.363 1.141 1.00 0.00 C ATOM 17 NE ARG A 2 59.832 -1.670 2.508 1.00 0.00 N ATOM 18 CZ ARG A 2 60.671 -1.916 3.476 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.683 -3.090 4.046 1.00 0.00 N ATOM 20 NH2 ARG A 2 61.499 -0.989 3.873 1.00 0.00 N ATOM 0 H ARG A 2 57.061 -1.229 -0.665 1.00 0.00 H new ATOM 0 HA ARG A 2 56.733 1.458 0.356 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.131 0.988 1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 2 57.903 -0.099 1.761 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.487 -1.821 0.122 1.00 0.00 H new ATOM 0 HG3 ARG A 2 59.527 -0.716 -0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.857 -2.230 0.730 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.063 -0.550 1.184 1.00 0.00 H new ATOM 0 HE ARG A 2 58.828 -1.688 2.687 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.036 -3.815 3.734 1.00 0.00 H new ATOM 0 HH12 ARG A 2 61.339 -3.283 4.803 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.490 -0.072 3.426 1.00 0.00 H new ATOM 0 HH22 ARG A 2 62.155 -1.181 4.630 1.00 0.00 H new ATOM 34 N ARG A 3 57.391 2.141 -2.164 1.00 0.00 N ATOM 35 CA ARG A 3 57.982 2.910 -3.254 1.00 0.00 C ATOM 36 C ARG A 3 58.903 3.997 -2.705 1.00 0.00 C ATOM 37 O ARG A 3 60.018 4.183 -3.195 1.00 0.00 O ATOM 38 CB ARG A 3 56.881 3.551 -4.101 1.00 0.00 C ATOM 39 CG ARG A 3 56.033 2.455 -4.749 1.00 0.00 C ATOM 40 CD ARG A 3 55.081 3.082 -5.770 1.00 0.00 C ATOM 41 NE ARG A 3 55.871 3.801 -6.809 1.00 0.00 N ATOM 42 CZ ARG A 3 55.270 4.597 -7.650 1.00 0.00 C ATOM 43 NH1 ARG A 3 55.208 5.878 -7.406 1.00 0.00 N ATOM 44 NH2 ARG A 3 54.732 4.112 -8.736 1.00 0.00 N ATOM 0 H ARG A 3 56.372 2.100 -2.176 1.00 0.00 H new ATOM 0 HA ARG A 3 58.568 2.232 -3.875 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.255 4.190 -3.479 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.322 4.187 -4.869 1.00 0.00 H new ATOM 0 HG2 ARG A 3 56.677 1.724 -5.238 1.00 0.00 H new ATOM 0 HG3 ARG A 3 55.465 1.921 -3.987 1.00 0.00 H new ATOM 0 HD2 ARG A 3 54.468 2.309 -6.234 1.00 0.00 H new ATOM 0 HD3 ARG A 3 54.400 3.773 -5.272 1.00 0.00 H new ATOM 0 HE ARG A 3 56.881 3.671 -6.863 1.00 0.00 H new ATOM 0 HH11 ARG A 3 55.629 6.257 -6.558 1.00 0.00 H new ATOM 0 HH12 ARG A 3 54.738 6.500 -8.064 1.00 0.00 H new ATOM 0 HH21 ARG A 3 54.782 3.111 -8.927 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.262 4.734 -9.394 1.00 0.00 H new ATOM 58 N LYS A 4 58.431 4.712 -1.686 1.00 0.00 N ATOM 59 CA LYS A 4 59.221 5.782 -1.077 1.00 0.00 C ATOM 60 C LYS A 4 58.755 6.042 0.352 1.00 0.00 C ATOM 61 O LYS A 4 58.294 7.135 0.676 1.00 0.00 O ATOM 62 CB LYS A 4 59.094 7.063 -1.909 1.00 0.00 C ATOM 63 CG LYS A 4 57.623 7.308 -2.253 1.00 0.00 C ATOM 64 CD LYS A 4 57.487 8.646 -2.983 1.00 0.00 C ATOM 65 CE LYS A 4 56.036 8.839 -3.430 1.00 0.00 C ATOM 66 NZ LYS A 4 55.617 7.680 -4.269 1.00 0.00 N ATOM 0 H LYS A 4 57.512 4.572 -1.266 1.00 0.00 H new ATOM 0 HA LYS A 4 60.266 5.473 -1.052 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.494 7.911 -1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 4 59.682 6.975 -2.823 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.245 6.500 -2.879 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.022 7.315 -1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.788 9.463 -2.327 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.151 8.670 -3.847 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.385 8.927 -2.560 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.939 9.766 -3.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 54.780 7.941 -4.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 56.393 7.416 -4.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 55.385 6.873 -3.655 1.00 0.00 H new ATOM 80 N ARG A 5 58.883 5.025 1.203 1.00 0.00 N ATOM 81 CA ARG A 5 58.478 5.142 2.601 1.00 0.00 C ATOM 82 C ARG A 5 56.988 5.460 2.714 1.00 0.00 C ATOM 83 O ARG A 5 56.184 4.585 3.034 1.00 0.00 O ATOM 84 CB ARG A 5 59.298 6.232 3.297 1.00 0.00 C ATOM 85 CG ARG A 5 60.780 6.043 2.968 1.00 0.00 C ATOM 86 CD ARG A 5 61.608 7.082 3.726 1.00 0.00 C ATOM 87 NE ARG A 5 61.187 8.449 3.314 1.00 0.00 N ATOM 88 CZ ARG A 5 61.750 9.496 3.852 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.226 9.429 5.066 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.839 10.610 3.176 1.00 0.00 N ATOM 0 H ARG A 5 59.263 4.113 0.949 1.00 0.00 H new ATOM 0 HA ARG A 5 58.663 4.185 3.090 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.965 7.217 2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.145 6.185 4.375 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.099 5.038 3.243 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.941 6.147 1.895 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.473 6.957 4.800 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.669 6.939 3.519 1.00 0.00 H new ATOM 0 HE ARG A 5 60.458 8.567 2.611 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.158 8.559 5.593 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.666 10.247 5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.468 10.662 2.227 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.279 11.428 3.597 1.00 0.00 H new ATOM 104 N LYS A 6 56.623 6.716 2.452 1.00 0.00 N ATOM 105 CA LYS A 6 55.222 7.143 2.530 1.00 0.00 C ATOM 106 C LYS A 6 54.906 8.142 1.420 1.00 0.00 C ATOM 107 O LYS A 6 55.713 8.354 0.516 1.00 0.00 O ATOM 108 CB LYS A 6 54.954 7.797 3.887 1.00 0.00 C ATOM 109 CG LYS A 6 55.447 6.879 5.007 1.00 0.00 C ATOM 110 CD LYS A 6 55.015 7.450 6.360 1.00 0.00 C ATOM 111 CE LYS A 6 55.704 6.678 7.486 1.00 0.00 C ATOM 112 NZ LYS A 6 55.209 7.172 8.802 1.00 0.00 N ATOM 0 H LYS A 6 57.274 7.454 2.185 1.00 0.00 H new ATOM 0 HA LYS A 6 54.586 6.266 2.412 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.460 8.761 3.944 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.888 7.990 4.004 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.040 5.876 4.876 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.533 6.790 4.968 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.273 8.507 6.419 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.933 7.380 6.467 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.502 5.611 7.387 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.785 6.805 7.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.677 6.647 9.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.423 8.185 8.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.181 7.028 8.862 1.00 0.00 H new ATOM 126 N TRP A 7 53.728 8.755 1.508 1.00 0.00 N ATOM 127 CA TRP A 7 53.301 9.746 0.520 1.00 0.00 C ATOM 128 C TRP A 7 53.017 9.092 -0.835 1.00 0.00 C ATOM 129 O TRP A 7 52.648 9.772 -1.792 1.00 0.00 O ATOM 130 CB TRP A 7 54.387 10.832 0.370 1.00 0.00 C ATOM 131 CG TRP A 7 53.788 12.105 -0.149 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.859 12.845 0.498 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.065 12.795 -1.402 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.543 13.949 -0.275 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.257 13.967 -1.456 1.00 0.00 C ATOM 136 CE3 TRP A 7 54.929 12.524 -2.493 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.305 14.843 -2.556 1.00 0.00 C ATOM 138 CZ3 TRP A 7 54.982 13.401 -3.601 1.00 0.00 C ATOM 139 CH2 TRP A 7 54.170 14.559 -3.631 1.00 0.00 C ATOM 0 H TRP A 7 53.052 8.584 2.252 1.00 0.00 H new ATOM 0 HA TRP A 7 52.376 10.204 0.870 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.864 11.014 1.333 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.165 10.485 -0.310 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.432 12.612 1.462 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.865 14.662 -0.005 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.551 11.641 -2.478 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.684 15.726 -2.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 55.644 13.186 -4.427 1.00 0.00 H new ATOM 0 HH2 TRP A 7 54.213 15.226 -4.479 1.00 0.00 H new ATOM 150 N LEU A 8 53.195 7.775 -0.913 1.00 0.00 N ATOM 151 CA LEU A 8 52.956 7.058 -2.165 1.00 0.00 C ATOM 152 C LEU A 8 51.461 6.982 -2.490 1.00 0.00 C ATOM 153 O LEU A 8 51.053 6.221 -3.366 1.00 0.00 O ATOM 154 CB LEU A 8 53.576 5.645 -2.102 1.00 0.00 C ATOM 155 CG LEU A 8 52.696 4.672 -1.296 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.443 3.348 -1.126 1.00 0.00 C ATOM 157 CD2 LEU A 8 52.394 5.259 0.085 1.00 0.00 C ATOM 0 H LEU A 8 53.500 7.189 -0.136 1.00 0.00 H new ATOM 0 HA LEU A 8 53.438 7.615 -2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.711 5.261 -3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.565 5.702 -1.648 1.00 0.00 H new ATOM 0 HG LEU A 8 51.759 4.509 -1.828 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.826 2.653 -0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.657 2.923 -2.106 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.378 3.524 -0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 8 51.771 4.564 0.648 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.328 5.425 0.622 1.00 0.00 H new ATOM 0 HD23 LEU A 8 51.868 6.207 -0.030 1.00 0.00 H new ATOM 169 N ARG A 9 50.654 7.771 -1.780 1.00 0.00 N ATOM 170 CA ARG A 9 49.212 7.785 -2.005 1.00 0.00 C ATOM 171 C ARG A 9 48.601 6.419 -1.732 1.00 0.00 C ATOM 172 O ARG A 9 47.771 5.938 -2.503 1.00 0.00 O ATOM 173 CB ARG A 9 48.892 8.208 -3.442 1.00 0.00 C ATOM 174 CG ARG A 9 49.667 9.484 -3.793 1.00 0.00 C ATOM 175 CD ARG A 9 49.267 10.626 -2.844 1.00 0.00 C ATOM 176 NE ARG A 9 49.565 11.937 -3.488 1.00 0.00 N ATOM 177 CZ ARG A 9 50.747 12.167 -3.993 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.021 11.785 -5.211 1.00 0.00 N ATOM 179 NH2 ARG A 9 51.653 12.778 -3.282 1.00 0.00 N ATOM 0 H ARG A 9 50.974 8.405 -1.048 1.00 0.00 H new ATOM 0 HA ARG A 9 48.780 8.508 -1.313 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.157 7.409 -4.134 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.821 8.381 -3.550 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.739 9.299 -3.720 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.463 9.770 -4.825 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.206 10.559 -2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 9 49.811 10.539 -1.904 1.00 0.00 H new ATOM 0 HE ARG A 9 48.843 12.656 -3.534 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.312 11.307 -5.767 1.00 0.00 H new ATOM 0 HH12 ARG A 9 51.944 11.964 -5.606 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.439 13.077 -2.331 1.00 0.00 H new ATOM 0 HH22 ARG A 9 52.576 12.957 -3.677 1.00 0.00 H new ATOM 193 N ARG A 10 48.992 5.802 -0.617 1.00 0.00 N ATOM 194 CA ARG A 10 48.440 4.499 -0.254 1.00 0.00 C ATOM 195 C ARG A 10 46.914 4.579 -0.312 1.00 0.00 C ATOM 196 O ARG A 10 46.307 4.291 -1.343 1.00 0.00 O ATOM 197 CB ARG A 10 48.909 4.088 1.164 1.00 0.00 C ATOM 198 CG ARG A 10 49.184 5.342 2.017 1.00 0.00 C ATOM 199 CD ARG A 10 49.213 4.971 3.504 1.00 0.00 C ATOM 200 NE ARG A 10 49.382 6.205 4.321 1.00 0.00 N ATOM 201 CZ ARG A 10 50.485 6.896 4.238 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.437 8.172 3.973 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.637 6.311 4.422 1.00 0.00 N ATOM 0 H ARG A 10 49.677 6.176 0.040 1.00 0.00 H new ATOM 0 HA ARG A 10 48.794 3.743 -0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.147 3.473 1.643 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.812 3.481 1.095 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.136 5.787 1.727 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.413 6.091 1.836 1.00 0.00 H new ATOM 0 HD2 ARG A 10 48.289 4.462 3.781 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.030 4.277 3.701 1.00 0.00 H new ATOM 0 HE ARG A 10 48.635 6.510 4.945 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.537 8.630 3.831 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.300 8.712 3.908 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.675 5.313 4.631 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.500 6.851 4.357 1.00 0.00 H new ATOM 217 N ILE A 11 46.306 5.003 0.792 1.00 0.00 N ATOM 218 CA ILE A 11 44.856 5.157 0.854 1.00 0.00 C ATOM 219 C ILE A 11 44.479 6.586 0.483 1.00 0.00 C ATOM 220 O ILE A 11 43.300 6.904 0.320 1.00 0.00 O ATOM 221 CB ILE A 11 44.316 4.840 2.272 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.033 5.717 3.350 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.559 3.352 2.559 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.197 6.963 3.697 1.00 0.00 C ATOM 0 H ILE A 11 46.794 5.246 1.654 1.00 0.00 H new ATOM 0 HA ILE A 11 44.411 4.454 0.150 1.00 0.00 H new ATOM 0 HB ILE A 11 43.250 5.065 2.314 1.00 0.00 H new ATOM 0 HG12 ILE A 11 45.202 5.126 4.250 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.012 6.023 2.982 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.186 3.108 3.554 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.037 2.748 1.817 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.627 3.142 2.511 1.00 0.00 H new ATOM 0 HD11 ILE A 11 44.720 7.554 4.449 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.051 7.564 2.800 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.228 6.654 4.088 1.00 0.00 H new ATOM 236 N GLY A 12 45.489 7.449 0.337 1.00 0.00 N ATOM 237 CA GLY A 12 45.238 8.829 -0.028 1.00 0.00 C ATOM 238 C GLY A 12 44.592 8.916 -1.390 1.00 0.00 C ATOM 239 O GLY A 12 43.714 9.742 -1.628 1.00 0.00 O ATOM 0 H GLY A 12 46.473 7.212 0.466 1.00 0.00 H new ATOM 0 HA2 GLY A 12 44.592 9.295 0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.175 9.386 -0.029 1.00 0.00 H new ATOM 243 N LYS A 13 45.019 8.035 -2.285 1.00 0.00 N ATOM 244 CA LYS A 13 44.461 7.992 -3.630 1.00 0.00 C ATOM 245 C LYS A 13 42.932 7.979 -3.560 1.00 0.00 C ATOM 246 O LYS A 13 42.250 8.224 -4.556 1.00 0.00 O ATOM 247 CB LYS A 13 44.973 6.731 -4.340 1.00 0.00 C ATOM 248 CG LYS A 13 44.216 6.505 -5.657 1.00 0.00 C ATOM 249 CD LYS A 13 44.933 5.432 -6.492 1.00 0.00 C ATOM 250 CE LYS A 13 45.151 4.159 -5.656 1.00 0.00 C ATOM 251 NZ LYS A 13 46.371 4.324 -4.816 1.00 0.00 N ATOM 0 H LYS A 13 45.747 7.343 -2.105 1.00 0.00 H new ATOM 0 HA LYS A 13 44.772 8.875 -4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 13 46.040 6.828 -4.540 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.848 5.865 -3.690 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.192 6.194 -5.450 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.158 7.437 -6.219 1.00 0.00 H new ATOM 0 HD2 LYS A 13 44.343 5.197 -7.378 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.892 5.814 -6.841 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.283 3.972 -5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 13 45.261 3.294 -6.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 46.939 3.453 -4.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 46.935 5.121 -5.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 46.092 4.513 -3.832 1.00 0.00 H new ATOM 265 N GLY A 14 42.402 7.683 -2.369 1.00 0.00 N ATOM 266 CA GLY A 14 40.960 7.626 -2.155 1.00 0.00 C ATOM 267 C GLY A 14 40.426 8.861 -1.452 1.00 0.00 C ATOM 268 O GLY A 14 39.372 9.379 -1.818 1.00 0.00 O ATOM 0 H GLY A 14 42.956 7.479 -1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.458 7.513 -3.116 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.719 6.743 -1.564 1.00 0.00 H new ATOM 272 N VAL A 15 41.149 9.334 -0.429 1.00 0.00 N ATOM 273 CA VAL A 15 40.723 10.520 0.333 1.00 0.00 C ATOM 274 C VAL A 15 41.575 11.735 -0.029 1.00 0.00 C ATOM 275 O VAL A 15 41.060 12.846 -0.157 1.00 0.00 O ATOM 276 CB VAL A 15 40.832 10.270 1.854 1.00 0.00 C ATOM 277 CG1 VAL A 15 39.769 9.256 2.281 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.219 9.718 2.198 1.00 0.00 C ATOM 0 H VAL A 15 42.025 8.920 -0.110 1.00 0.00 H new ATOM 0 HA VAL A 15 39.683 10.715 0.072 1.00 0.00 H new ATOM 0 HB VAL A 15 40.679 11.212 2.380 1.00 0.00 H new ATOM 0 HG11 VAL A 15 39.845 9.079 3.354 1.00 0.00 H new ATOM 0 HG12 VAL A 15 38.779 9.647 2.047 1.00 0.00 H new ATOM 0 HG13 VAL A 15 39.925 8.319 1.747 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.286 9.545 3.272 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.378 8.779 1.669 1.00 0.00 H new ATOM 0 HG23 VAL A 15 42.981 10.437 1.898 1.00 0.00 H new ATOM 288 N LYS A 16 42.874 11.519 -0.193 1.00 0.00 N ATOM 289 CA LYS A 16 43.782 12.607 -0.538 1.00 0.00 C ATOM 290 C LYS A 16 43.503 13.114 -1.952 1.00 0.00 C ATOM 291 O LYS A 16 43.674 14.299 -2.239 1.00 0.00 O ATOM 292 CB LYS A 16 45.237 12.126 -0.439 1.00 0.00 C ATOM 293 CG LYS A 16 46.214 13.326 -0.497 1.00 0.00 C ATOM 294 CD LYS A 16 46.418 13.926 0.903 1.00 0.00 C ATOM 295 CE LYS A 16 47.459 15.047 0.828 1.00 0.00 C ATOM 296 NZ LYS A 16 47.840 15.463 2.207 1.00 0.00 N ATOM 0 H LYS A 16 43.321 10.607 -0.094 1.00 0.00 H new ATOM 0 HA LYS A 16 43.622 13.425 0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.382 11.577 0.492 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.453 11.435 -1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.172 13.002 -0.903 1.00 0.00 H new ATOM 0 HG3 LYS A 16 45.823 14.088 -1.172 1.00 0.00 H new ATOM 0 HD2 LYS A 16 45.474 14.316 1.285 1.00 0.00 H new ATOM 0 HD3 LYS A 16 46.748 13.154 1.597 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.339 14.705 0.283 1.00 0.00 H new ATOM 0 HE3 LYS A 16 47.055 15.897 0.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 48.547 16.224 2.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 46.998 15.805 2.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.242 14.650 2.716 1.00 0.00 H new ATOM 310 N ILE A 17 43.076 12.213 -2.834 1.00 0.00 N ATOM 311 CA ILE A 17 42.782 12.585 -4.216 1.00 0.00 C ATOM 312 C ILE A 17 41.927 13.858 -4.260 1.00 0.00 C ATOM 313 O ILE A 17 42.305 14.845 -4.891 1.00 0.00 O ATOM 314 CB ILE A 17 42.065 11.425 -4.964 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.572 11.886 -6.349 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.872 10.912 -4.146 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.723 12.522 -7.140 1.00 0.00 C ATOM 0 H ILE A 17 42.927 11.227 -2.619 1.00 0.00 H new ATOM 0 HA ILE A 17 43.728 12.782 -4.721 1.00 0.00 H new ATOM 0 HB ILE A 17 42.787 10.619 -5.094 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.169 11.036 -6.900 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.761 12.605 -6.233 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.383 10.101 -4.685 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.223 10.546 -3.181 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.162 11.724 -3.990 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.360 12.843 -8.116 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.107 13.384 -6.594 1.00 0.00 H new ATOM 0 HD13 ILE A 17 43.521 11.791 -7.272 1.00 0.00 H new ATOM 329 N ILE A 18 40.783 13.836 -3.577 1.00 0.00 N ATOM 330 CA ILE A 18 39.892 15.002 -3.536 1.00 0.00 C ATOM 331 C ILE A 18 40.276 15.907 -2.364 1.00 0.00 C ATOM 332 O ILE A 18 40.842 16.983 -2.558 1.00 0.00 O ATOM 333 CB ILE A 18 38.412 14.557 -3.387 1.00 0.00 C ATOM 334 CG1 ILE A 18 37.939 13.873 -4.700 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.524 15.782 -3.086 1.00 0.00 C ATOM 336 CD1 ILE A 18 36.823 12.860 -4.406 1.00 0.00 C ATOM 0 H ILE A 18 40.450 13.031 -3.047 1.00 0.00 H new ATOM 0 HA ILE A 18 39.999 15.551 -4.472 1.00 0.00 H new ATOM 0 HB ILE A 18 38.331 13.849 -2.563 1.00 0.00 H new ATOM 0 HG12 ILE A 18 37.579 14.627 -5.400 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.779 13.369 -5.178 1.00 0.00 H new ATOM 0 HG21 ILE A 18 36.487 15.463 -2.983 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.853 16.251 -2.159 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.603 16.499 -3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.504 12.390 -5.336 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.195 12.096 -3.723 1.00 0.00 H new ATOM 0 HD13 ILE A 18 35.977 13.373 -3.949 1.00 0.00 H new ATOM 348 N GLY A 19 39.964 15.462 -1.151 1.00 0.00 N ATOM 349 CA GLY A 19 40.280 16.237 0.035 1.00 0.00 C ATOM 350 C GLY A 19 40.010 15.463 1.310 1.00 0.00 C ATOM 351 O GLY A 19 40.465 15.846 2.388 1.00 0.00 O ATOM 0 H GLY A 19 39.496 14.574 -0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 19 41.329 16.532 0.006 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.691 17.154 0.036 1.00 0.00 H new ATOM 355 N GLY A 20 39.267 14.368 1.187 1.00 0.00 N ATOM 356 CA GLY A 20 38.942 13.546 2.339 1.00 0.00 C ATOM 357 C GLY A 20 37.888 14.190 3.217 1.00 0.00 C ATOM 358 O GLY A 20 37.056 13.503 3.810 1.00 0.00 O ATOM 0 H GLY A 20 38.882 14.033 0.304 1.00 0.00 H new ATOM 0 HA2 GLY A 20 38.587 12.572 2.001 1.00 0.00 H new ATOM 0 HA3 GLY A 20 39.844 13.370 2.925 1.00 0.00 H new ATOM 362 N ALA A 21 37.919 15.518 3.300 1.00 0.00 N ATOM 363 CA ALA A 21 36.951 16.247 4.114 1.00 0.00 C ATOM 364 C ALA A 21 35.534 15.788 3.786 1.00 0.00 C ATOM 365 O ALA A 21 34.722 15.555 4.682 1.00 0.00 O ATOM 366 CB ALA A 21 37.084 17.740 3.862 1.00 0.00 C ATOM 0 H ALA A 21 38.598 16.107 2.818 1.00 0.00 H new ATOM 0 HA ALA A 21 37.151 16.043 5.166 1.00 0.00 H new ATOM 0 HB1 ALA A 21 36.359 18.278 4.472 1.00 0.00 H new ATOM 0 HB2 ALA A 21 38.091 18.065 4.124 1.00 0.00 H new ATOM 0 HB3 ALA A 21 36.898 17.949 2.809 1.00 0.00 H new ATOM 372 N ALA A 22 35.247 15.655 2.496 1.00 0.00 N ATOM 373 CA ALA A 22 33.928 15.214 2.058 1.00 0.00 C ATOM 374 C ALA A 22 33.716 13.751 2.428 1.00 0.00 C ATOM 375 O ALA A 22 32.681 13.385 2.987 1.00 0.00 O ATOM 376 CB ALA A 22 33.796 15.395 0.554 1.00 0.00 C ATOM 0 H ALA A 22 35.905 15.845 1.740 1.00 0.00 H new ATOM 0 HA ALA A 22 33.169 15.816 2.557 1.00 0.00 H new ATOM 0 HB1 ALA A 22 32.808 15.064 0.233 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.926 16.447 0.301 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.559 14.804 0.048 1.00 0.00 H new ATOM 382 N LEU A 23 34.706 12.919 2.116 1.00 0.00 N ATOM 383 CA LEU A 23 34.626 11.492 2.422 1.00 0.00 C ATOM 384 C LEU A 23 34.962 11.243 3.890 1.00 0.00 C ATOM 385 O LEU A 23 35.635 10.268 4.226 1.00 0.00 O ATOM 386 CB LEU A 23 35.597 10.711 1.525 1.00 0.00 C ATOM 387 CG LEU A 23 35.546 11.261 0.094 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.417 10.389 -0.812 1.00 0.00 C ATOM 389 CD2 LEU A 23 34.099 11.249 -0.421 1.00 0.00 C ATOM 0 H LEU A 23 35.569 13.205 1.654 1.00 0.00 H new ATOM 0 HA LEU A 23 33.608 11.150 2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.611 10.789 1.918 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.335 9.653 1.526 1.00 0.00 H new ATOM 0 HG LEU A 23 35.917 12.286 0.088 1.00 0.00 H new ATOM 0 HD11 LEU A 23 36.384 10.776 -1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 23 37.446 10.404 -0.451 1.00 0.00 H new ATOM 0 HD13 LEU A 23 36.043 9.365 -0.801 1.00 0.00 H new ATOM 0 HD21 LEU A 23 34.071 11.641 -1.438 1.00 0.00 H new ATOM 0 HD22 LEU A 23 33.719 10.227 -0.416 1.00 0.00 H new ATOM 0 HD23 LEU A 23 33.478 11.870 0.224 1.00 0.00 H new ATOM 401 N ASP A 24 34.491 12.132 4.759 1.00 0.00 N ATOM 402 CA ASP A 24 34.748 12.000 6.188 1.00 0.00 C ATOM 403 C ASP A 24 33.828 12.920 6.985 1.00 0.00 C ATOM 404 O ASP A 24 32.866 12.467 7.605 1.00 0.00 O ATOM 405 CB ASP A 24 36.207 12.349 6.491 1.00 0.00 C ATOM 406 CG ASP A 24 36.491 12.115 7.976 1.00 0.00 C ATOM 407 OD1 ASP A 24 35.817 11.287 8.564 1.00 0.00 O ATOM 408 OD2 ASP A 24 37.379 12.768 8.499 1.00 0.00 O ATOM 0 H ASP A 24 33.933 12.946 4.501 1.00 0.00 H new ATOM 0 HA ASP A 24 34.553 10.968 6.479 1.00 0.00 H new ATOM 0 HB2 ASP A 24 36.872 11.737 5.882 1.00 0.00 H new ATOM 0 HB3 ASP A 24 36.404 13.389 6.232 1.00 0.00 H new ATOM 413 N HIS A 25 34.131 14.215 6.964 1.00 0.00 N ATOM 414 CA HIS A 25 33.325 15.194 7.689 1.00 0.00 C ATOM 415 C HIS A 25 32.026 15.478 6.940 1.00 0.00 C ATOM 416 O HIS A 25 31.935 16.444 6.182 1.00 0.00 O ATOM 417 CB HIS A 25 34.113 16.494 7.857 1.00 0.00 C ATOM 418 CG HIS A 25 35.292 16.256 8.760 1.00 0.00 C ATOM 419 ND1 HIS A 25 36.408 15.546 8.346 1.00 0.00 N ATOM 420 CD2 HIS A 25 35.542 16.626 10.059 1.00 0.00 C ATOM 421 CE1 HIS A 25 37.272 15.512 9.377 1.00 0.00 C ATOM 422 NE2 HIS A 25 36.794 16.155 10.446 1.00 0.00 N ATOM 0 H HIS A 25 34.923 14.609 6.457 1.00 0.00 H new ATOM 0 HA HIS A 25 33.084 14.785 8.670 1.00 0.00 H new ATOM 0 HB2 HIS A 25 34.453 16.853 6.886 1.00 0.00 H new ATOM 0 HB3 HIS A 25 33.471 17.269 8.277 1.00 0.00 H new ATOM 0 HD2 HIS A 25 34.870 17.195 10.685 1.00 0.00 H new ATOM 0 HE1 HIS A 25 38.235 15.024 9.344 1.00 0.00 H new ATOM 0 HE2 HIS A 25 37.248 16.275 11.351 1.00 0.00 H new ATOM 430 N LEU A 26 31.023 14.634 7.162 1.00 0.00 N ATOM 431 CA LEU A 26 29.733 14.809 6.504 1.00 0.00 C ATOM 432 C LEU A 26 28.989 16.002 7.096 1.00 0.00 C ATOM 433 O LEU A 26 27.989 16.460 6.542 1.00 0.00 O ATOM 434 CB LEU A 26 28.887 13.539 6.662 1.00 0.00 C ATOM 435 CG LEU A 26 29.756 12.299 6.421 1.00 0.00 C ATOM 436 CD1 LEU A 26 28.877 11.047 6.496 1.00 0.00 C ATOM 437 CD2 LEU A 26 30.414 12.383 5.035 1.00 0.00 C ATOM 0 H LEU A 26 31.077 13.829 7.786 1.00 0.00 H new ATOM 0 HA LEU A 26 29.907 14.995 5.444 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.455 13.502 7.662 1.00 0.00 H new ATOM 0 HB3 LEU A 26 28.057 13.555 5.956 1.00 0.00 H new ATOM 0 HG LEU A 26 30.535 12.249 7.182 1.00 0.00 H new ATOM 0 HD11 LEU A 26 29.489 10.162 6.325 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.416 10.985 7.482 1.00 0.00 H new ATOM 0 HD13 LEU A 26 28.099 11.102 5.734 1.00 0.00 H new ATOM 0 HD21 LEU A 26 31.030 11.499 4.870 1.00 0.00 H new ATOM 0 HD22 LEU A 26 29.641 12.435 4.268 1.00 0.00 H new ATOM 0 HD23 LEU A 26 31.038 13.275 4.982 1.00 0.00 H new TER 449 LEU A 26