USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 241 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+ -135:sc= 0.00517 (180deg=-0.245) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.631 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.04 K(o=-2,f=-1.5) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -53:sc= 0.576 USER MOD Single : A 26 THR OG1 : rot 180:sc= -0.222 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.301 -10.770 -4.732 1.00 0.00 N ATOM 2 CA LYS A 1 12.323 -9.788 -3.610 1.00 0.00 C ATOM 3 C LYS A 1 10.887 -9.415 -3.204 1.00 0.00 C ATOM 4 O LYS A 1 9.996 -9.432 -4.029 1.00 0.00 O ATOM 5 CB LYS A 1 13.057 -8.568 -4.166 1.00 0.00 C ATOM 6 CG LYS A 1 14.521 -8.927 -4.426 1.00 0.00 C ATOM 7 CD LYS A 1 15.391 -7.679 -4.263 1.00 0.00 C ATOM 8 CE LYS A 1 15.519 -6.966 -5.612 1.00 0.00 C ATOM 9 NZ LYS A 1 16.831 -6.264 -5.553 1.00 0.00 N ATOM 0 H1 LYS A 1 12.983 -11.532 -4.540 1.00 0.00 H new ATOM 0 H2 LYS A 1 11.347 -11.174 -4.821 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.558 -10.290 -5.618 1.00 0.00 H new ATOM 0 HA LYS A 1 12.811 -10.187 -2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.584 -8.236 -5.090 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.995 -7.740 -3.460 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.845 -9.702 -3.731 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.634 -9.333 -5.431 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.949 -7.009 -3.526 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.377 -7.956 -3.891 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.488 -7.676 -6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.701 -6.262 -5.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.991 -5.751 -6.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.829 -5.590 -4.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.591 -6.960 -5.413 1.00 0.00 H new ATOM 25 N PRO A 2 10.703 -9.089 -1.941 1.00 0.00 N ATOM 26 CA PRO A 2 9.351 -8.714 -1.453 1.00 0.00 C ATOM 27 C PRO A 2 8.960 -7.326 -1.970 1.00 0.00 C ATOM 28 O PRO A 2 9.776 -6.604 -2.509 1.00 0.00 O ATOM 29 CB PRO A 2 9.504 -8.706 0.065 1.00 0.00 C ATOM 30 CG PRO A 2 10.959 -8.460 0.309 1.00 0.00 C ATOM 31 CD PRO A 2 11.708 -9.036 -0.865 1.00 0.00 C ATOM 0 HA PRO A 2 8.571 -9.395 -1.793 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.891 -7.927 0.519 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.187 -9.655 0.498 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.158 -7.393 0.407 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.279 -8.931 1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.556 -8.410 -1.142 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.103 -10.027 -0.639 1.00 0.00 H new ATOM 39 N TYR A 3 7.714 -6.954 -1.809 1.00 0.00 N ATOM 40 CA TYR A 3 7.257 -5.618 -2.290 1.00 0.00 C ATOM 41 C TYR A 3 7.925 -4.498 -1.492 1.00 0.00 C ATOM 42 O TYR A 3 8.620 -4.743 -0.528 1.00 0.00 O ATOM 43 CB TYR A 3 5.746 -5.603 -2.067 1.00 0.00 C ATOM 44 CG TYR A 3 5.152 -4.510 -2.913 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.059 -4.678 -4.297 1.00 0.00 C ATOM 46 CD2 TYR A 3 4.716 -3.323 -2.319 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.523 -3.658 -5.091 1.00 0.00 C ATOM 48 CE2 TYR A 3 4.184 -2.302 -3.110 1.00 0.00 C ATOM 49 CZ TYR A 3 4.085 -2.468 -4.497 1.00 0.00 C ATOM 50 OH TYR A 3 3.560 -1.459 -5.278 1.00 0.00 O ATOM 0 H TYR A 3 6.993 -7.522 -1.363 1.00 0.00 H new ATOM 0 HA TYR A 3 7.517 -5.456 -3.336 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.314 -6.567 -2.335 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.520 -5.433 -1.014 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.401 -5.595 -4.754 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.790 -3.195 -1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.447 -3.788 -6.160 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.849 -1.384 -2.651 1.00 0.00 H new ATOM 0 HH TYR A 3 3.304 -0.704 -4.708 1.00 0.00 H new ATOM 60 N THR A 4 7.716 -3.269 -1.894 1.00 0.00 N ATOM 61 CA THR A 4 8.319 -2.110 -1.169 1.00 0.00 C ATOM 62 C THR A 4 7.778 -0.802 -1.768 1.00 0.00 C ATOM 63 O THR A 4 8.499 -0.056 -2.402 1.00 0.00 O ATOM 64 CB THR A 4 9.851 -2.203 -1.364 1.00 0.00 C ATOM 65 OG1 THR A 4 10.182 -3.213 -2.311 1.00 0.00 O ATOM 66 CG2 THR A 4 10.516 -2.525 -0.024 1.00 0.00 C ATOM 0 H THR A 4 7.147 -3.018 -2.702 1.00 0.00 H new ATOM 0 HA THR A 4 8.070 -2.126 -0.108 1.00 0.00 H new ATOM 0 HB THR A 4 10.211 -1.245 -1.739 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.155 -3.253 -2.420 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.595 -2.591 -0.160 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.288 -1.737 0.694 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.139 -3.477 0.350 1.00 0.00 H new ATOM 74 N ALA A 5 6.501 -0.530 -1.589 1.00 0.00 N ATOM 75 CA ALA A 5 5.883 0.724 -2.157 1.00 0.00 C ATOM 76 C ALA A 5 6.765 1.952 -1.909 1.00 0.00 C ATOM 77 O ALA A 5 7.593 1.962 -1.017 1.00 0.00 O ATOM 78 CB ALA A 5 4.550 0.908 -1.420 1.00 0.00 C ATOM 0 H ALA A 5 5.855 -1.126 -1.071 1.00 0.00 H new ATOM 0 HA ALA A 5 5.760 0.628 -3.236 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.051 1.804 -1.788 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.914 0.041 -1.596 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.736 1.010 -0.351 1.00 0.00 H new ATOM 84 N ARG A 6 6.584 2.983 -2.691 1.00 0.00 N ATOM 85 CA ARG A 6 7.391 4.213 -2.516 1.00 0.00 C ATOM 86 C ARG A 6 6.739 5.140 -1.478 1.00 0.00 C ATOM 87 O ARG A 6 6.604 6.328 -1.700 1.00 0.00 O ATOM 88 CB ARG A 6 7.411 4.861 -3.907 1.00 0.00 C ATOM 89 CG ARG A 6 5.988 5.272 -4.328 1.00 0.00 C ATOM 90 CD ARG A 6 5.864 6.799 -4.317 1.00 0.00 C ATOM 91 NE ARG A 6 5.972 7.210 -5.748 1.00 0.00 N ATOM 92 CZ ARG A 6 5.524 8.378 -6.166 1.00 0.00 C ATOM 93 NH1 ARG A 6 4.973 9.240 -5.342 1.00 0.00 N ATOM 94 NH2 ARG A 6 5.637 8.687 -7.429 1.00 0.00 N ATOM 0 H ARG A 6 5.903 3.020 -3.450 1.00 0.00 H new ATOM 0 HA ARG A 6 8.397 4.008 -2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 6 8.061 5.736 -3.898 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.825 4.163 -4.635 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.768 4.887 -5.324 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.257 4.834 -3.649 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.913 7.114 -3.887 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.651 7.254 -3.716 1.00 0.00 H new ATOM 0 HE ARG A 6 6.402 6.573 -6.418 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.883 9.013 -4.352 1.00 0.00 H new ATOM 0 HH12 ARG A 6 4.635 10.136 -5.693 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.067 8.029 -8.079 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.295 9.587 -7.766 1.00 0.00 H new ATOM 108 N ILE A 7 6.335 4.604 -0.349 1.00 0.00 N ATOM 109 CA ILE A 7 5.695 5.457 0.695 1.00 0.00 C ATOM 110 C ILE A 7 6.524 5.465 1.982 1.00 0.00 C ATOM 111 O ILE A 7 6.669 6.487 2.628 1.00 0.00 O ATOM 112 CB ILE A 7 4.303 4.849 0.956 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.561 5.752 1.962 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.435 3.426 1.521 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.219 5.131 2.372 1.00 0.00 C ATOM 0 H ILE A 7 6.422 3.616 -0.110 1.00 0.00 H new ATOM 0 HA ILE A 7 5.623 6.492 0.361 1.00 0.00 H new ATOM 0 HB ILE A 7 3.745 4.790 0.022 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.181 5.904 2.846 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.392 6.733 1.519 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.443 3.012 1.699 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.967 2.798 0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.989 3.457 2.459 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.716 5.788 3.082 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.593 5.003 1.489 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.394 4.161 2.837 1.00 0.00 H new ATOM 127 N LYS A 8 7.031 4.327 2.377 1.00 0.00 N ATOM 128 CA LYS A 8 7.810 4.258 3.648 1.00 0.00 C ATOM 129 C LYS A 8 8.773 3.065 3.669 1.00 0.00 C ATOM 130 O LYS A 8 9.321 2.738 4.707 1.00 0.00 O ATOM 131 CB LYS A 8 6.725 4.053 4.705 1.00 0.00 C ATOM 132 CG LYS A 8 7.346 4.057 6.108 1.00 0.00 C ATOM 133 CD LYS A 8 7.403 2.626 6.657 1.00 0.00 C ATOM 134 CE LYS A 8 8.704 2.424 7.441 1.00 0.00 C ATOM 135 NZ LYS A 8 8.305 2.498 8.875 1.00 0.00 N ATOM 0 H LYS A 8 6.940 3.444 1.875 1.00 0.00 H new ATOM 0 HA LYS A 8 8.428 5.144 3.798 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.978 4.843 4.628 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.210 3.108 4.530 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.349 4.482 6.070 1.00 0.00 H new ATOM 0 HG3 LYS A 8 6.758 4.688 6.774 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.545 2.440 7.303 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.346 1.909 5.838 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.160 1.462 7.207 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.437 3.193 7.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.144 2.368 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.880 3.427 9.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.612 1.750 9.082 1.00 0.00 H new ATOM 149 N GLY A 9 8.961 2.382 2.563 1.00 0.00 N ATOM 150 CA GLY A 9 9.854 1.190 2.573 1.00 0.00 C ATOM 151 C GLY A 9 9.243 0.145 3.514 1.00 0.00 C ATOM 152 O GLY A 9 9.932 -0.712 4.035 1.00 0.00 O ATOM 0 H GLY A 9 8.535 2.601 1.662 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.956 0.783 1.567 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.854 1.466 2.908 1.00 0.00 H new ATOM 156 N ARG A 10 7.944 0.219 3.738 1.00 0.00 N ATOM 157 CA ARG A 10 7.279 -0.756 4.648 1.00 0.00 C ATOM 158 C ARG A 10 7.522 -2.193 4.137 1.00 0.00 C ATOM 159 O ARG A 10 7.423 -3.143 4.888 1.00 0.00 O ATOM 160 CB ARG A 10 5.772 -0.344 4.653 1.00 0.00 C ATOM 161 CG ARG A 10 4.845 -1.568 4.749 1.00 0.00 C ATOM 162 CD ARG A 10 3.460 -1.128 5.228 1.00 0.00 C ATOM 163 NE ARG A 10 3.646 -0.759 6.665 1.00 0.00 N ATOM 164 CZ ARG A 10 3.867 -1.675 7.587 1.00 0.00 C ATOM 165 NH1 ARG A 10 3.920 -2.954 7.291 1.00 0.00 N ATOM 166 NH2 ARG A 10 4.031 -1.302 8.828 1.00 0.00 N ATOM 0 H ARG A 10 7.324 0.916 3.325 1.00 0.00 H new ATOM 0 HA ARG A 10 7.670 -0.742 5.665 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.581 0.324 5.493 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.545 0.214 3.744 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.767 -2.054 3.777 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.264 -2.300 5.439 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.092 -0.282 4.648 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.731 -1.931 5.118 1.00 0.00 H new ATOM 0 HE ARG A 10 3.601 0.223 6.938 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.789 -3.260 6.327 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.093 -3.641 8.025 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.987 -0.313 9.073 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.203 -2.000 9.552 1.00 0.00 H new ATOM 180 N THR A 11 7.825 -2.345 2.858 1.00 0.00 N ATOM 181 CA THR A 11 8.080 -3.697 2.227 1.00 0.00 C ATOM 182 C THR A 11 6.760 -4.425 1.891 1.00 0.00 C ATOM 183 O THR A 11 6.657 -5.103 0.891 1.00 0.00 O ATOM 184 CB THR A 11 9.008 -4.496 3.190 1.00 0.00 C ATOM 185 OG1 THR A 11 10.058 -5.086 2.437 1.00 0.00 O ATOM 186 CG2 THR A 11 8.246 -5.603 3.933 1.00 0.00 C ATOM 0 H THR A 11 7.909 -1.565 2.206 1.00 0.00 H new ATOM 0 HA THR A 11 8.583 -3.590 1.266 1.00 0.00 H new ATOM 0 HB THR A 11 9.401 -3.801 3.931 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.647 -5.590 3.036 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.930 -6.135 4.594 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.444 -5.160 4.523 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.822 -6.301 3.211 1.00 0.00 H new ATOM 194 N PHE A 12 5.753 -4.255 2.703 1.00 0.00 N ATOM 195 CA PHE A 12 4.422 -4.880 2.453 1.00 0.00 C ATOM 196 C PHE A 12 4.518 -6.392 2.264 1.00 0.00 C ATOM 197 O PHE A 12 5.030 -6.880 1.275 1.00 0.00 O ATOM 198 CB PHE A 12 3.923 -4.196 1.188 1.00 0.00 C ATOM 199 CG PHE A 12 3.811 -2.726 1.466 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.927 -1.901 1.287 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.611 -2.199 1.925 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.836 -0.537 1.568 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.514 -0.838 2.204 1.00 0.00 C ATOM 204 CZ PHE A 12 3.633 -0.004 2.025 1.00 0.00 C ATOM 0 H PHE A 12 5.799 -3.693 3.553 1.00 0.00 H new ATOM 0 HA PHE A 12 3.748 -4.749 3.299 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.611 -4.376 0.362 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.956 -4.602 0.892 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.857 -2.319 0.932 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.755 -2.843 2.065 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.695 0.103 1.432 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.581 -0.423 2.557 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.559 1.051 2.242 1.00 0.00 H new ATOM 214 N SER A 13 3.998 -7.139 3.205 1.00 0.00 N ATOM 215 CA SER A 13 4.025 -8.631 3.089 1.00 0.00 C ATOM 216 C SER A 13 3.346 -9.063 1.782 1.00 0.00 C ATOM 217 O SER A 13 3.628 -10.117 1.246 1.00 0.00 O ATOM 218 CB SER A 13 3.240 -9.147 4.296 1.00 0.00 C ATOM 219 OG SER A 13 3.618 -10.492 4.561 1.00 0.00 O ATOM 0 H SER A 13 3.555 -6.780 4.051 1.00 0.00 H new ATOM 0 HA SER A 13 5.041 -9.025 3.073 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.438 -8.523 5.167 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.169 -9.090 4.100 1.00 0.00 H new ATOM 0 HG SER A 13 3.118 -10.826 5.335 1.00 0.00 H new ATOM 225 N ASN A 14 2.462 -8.242 1.264 1.00 0.00 N ATOM 226 CA ASN A 14 1.771 -8.585 -0.009 1.00 0.00 C ATOM 227 C ASN A 14 1.461 -7.315 -0.803 1.00 0.00 C ATOM 228 O ASN A 14 1.175 -6.275 -0.240 1.00 0.00 O ATOM 229 CB ASN A 14 0.480 -9.290 0.407 1.00 0.00 C ATOM 230 CG ASN A 14 0.821 -10.607 1.104 1.00 0.00 C ATOM 231 OD1 ASN A 14 0.444 -10.823 2.240 1.00 0.00 O ATOM 232 ND2 ASN A 14 1.523 -11.506 0.469 1.00 0.00 N ATOM 0 H ASN A 14 2.192 -7.348 1.674 1.00 0.00 H new ATOM 0 HA ASN A 14 2.386 -9.217 -0.650 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.097 -8.651 1.076 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.142 -9.479 -0.468 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.755 -12.388 0.926 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.840 -11.326 -0.484 1.00 0.00 H new ATOM 239 N GLU A 15 1.517 -7.396 -2.109 1.00 0.00 N ATOM 240 CA GLU A 15 1.225 -6.195 -2.952 1.00 0.00 C ATOM 241 C GLU A 15 -0.206 -5.718 -2.708 1.00 0.00 C ATOM 242 O GLU A 15 -0.513 -4.548 -2.834 1.00 0.00 O ATOM 243 CB GLU A 15 1.407 -6.655 -4.400 1.00 0.00 C ATOM 244 CG GLU A 15 1.210 -5.465 -5.343 1.00 0.00 C ATOM 245 CD GLU A 15 1.359 -5.931 -6.792 1.00 0.00 C ATOM 246 OE1 GLU A 15 2.239 -6.736 -7.049 1.00 0.00 O ATOM 247 OE2 GLU A 15 0.589 -5.474 -7.623 1.00 0.00 O ATOM 0 H GLU A 15 1.752 -8.242 -2.628 1.00 0.00 H new ATOM 0 HA GLU A 15 1.883 -5.359 -2.716 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.402 -7.079 -4.536 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.690 -7.442 -4.636 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.224 -5.026 -5.191 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.942 -4.688 -5.123 1.00 0.00 H new ATOM 254 N LYS A 16 -1.073 -6.622 -2.354 1.00 0.00 N ATOM 255 CA LYS A 16 -2.490 -6.249 -2.085 1.00 0.00 C ATOM 256 C LYS A 16 -2.568 -5.313 -0.873 1.00 0.00 C ATOM 257 O LYS A 16 -3.521 -4.574 -0.713 1.00 0.00 O ATOM 258 CB LYS A 16 -3.218 -7.568 -1.799 1.00 0.00 C ATOM 259 CG LYS A 16 -4.461 -7.683 -2.688 1.00 0.00 C ATOM 260 CD LYS A 16 -4.146 -8.563 -3.900 1.00 0.00 C ATOM 261 CE LYS A 16 -5.209 -8.348 -4.977 1.00 0.00 C ATOM 262 NZ LYS A 16 -5.053 -9.501 -5.906 1.00 0.00 N ATOM 0 H LYS A 16 -0.860 -7.613 -2.238 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.939 -5.721 -2.926 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.550 -8.409 -1.983 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.506 -7.614 -0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.288 -8.110 -2.121 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.778 -6.693 -3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.160 -8.318 -4.294 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.120 -9.612 -3.604 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.209 -8.322 -4.545 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.060 -7.401 -5.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.750 -9.424 -6.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.093 -9.496 -6.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.207 -10.389 -5.386 1.00 0.00 H new ATOM 276 N GLU A 17 -1.566 -5.335 -0.023 1.00 0.00 N ATOM 277 CA GLU A 17 -1.577 -4.443 1.172 1.00 0.00 C ATOM 278 C GLU A 17 -1.399 -2.985 0.751 1.00 0.00 C ATOM 279 O GLU A 17 -1.600 -2.084 1.544 1.00 0.00 O ATOM 280 CB GLU A 17 -0.378 -4.887 2.013 1.00 0.00 C ATOM 281 CG GLU A 17 -0.722 -4.766 3.499 1.00 0.00 C ATOM 282 CD GLU A 17 -0.075 -5.918 4.270 1.00 0.00 C ATOM 283 OE1 GLU A 17 1.041 -6.278 3.933 1.00 0.00 O ATOM 284 OE2 GLU A 17 -0.705 -6.419 5.187 1.00 0.00 O ATOM 0 H GLU A 17 -0.744 -5.933 -0.109 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.518 -4.511 1.719 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.114 -5.917 1.773 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.491 -4.272 1.779 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.369 -3.811 3.888 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.803 -4.786 3.635 1.00 0.00 H new ATOM 291 N LEU A 18 -1.020 -2.737 -0.483 1.00 0.00 N ATOM 292 CA LEU A 18 -0.833 -1.330 -0.917 1.00 0.00 C ATOM 293 C LEU A 18 -2.185 -0.692 -1.172 1.00 0.00 C ATOM 294 O LEU A 18 -2.438 0.387 -0.721 1.00 0.00 O ATOM 295 CB LEU A 18 -0.011 -1.372 -2.210 1.00 0.00 C ATOM 296 CG LEU A 18 1.441 -0.951 -1.937 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.500 0.456 -1.305 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.084 -1.969 -0.998 1.00 0.00 C ATOM 0 H LEU A 18 -0.836 -3.445 -1.194 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.323 -0.742 -0.154 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.032 -2.378 -2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.455 -0.709 -2.952 1.00 0.00 H new ATOM 0 HG LEU A 18 1.983 -0.918 -2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.539 0.729 -1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.049 1.179 -1.984 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.954 0.454 -0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.115 -1.679 -0.798 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.528 -2.002 -0.061 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.068 -2.954 -1.464 1.00 0.00 H new ATOM 310 N ARG A 19 -3.056 -1.357 -1.888 1.00 0.00 N ATOM 311 CA ARG A 19 -4.412 -0.774 -2.173 1.00 0.00 C ATOM 312 C ARG A 19 -5.056 -0.247 -0.880 1.00 0.00 C ATOM 313 O ARG A 19 -5.834 0.688 -0.893 1.00 0.00 O ATOM 314 CB ARG A 19 -5.245 -1.930 -2.756 1.00 0.00 C ATOM 315 CG ARG A 19 -4.551 -2.592 -3.969 1.00 0.00 C ATOM 316 CD ARG A 19 -3.949 -1.538 -4.909 1.00 0.00 C ATOM 317 NE ARG A 19 -4.173 -2.069 -6.290 1.00 0.00 N ATOM 318 CZ ARG A 19 -3.492 -1.609 -7.322 1.00 0.00 C ATOM 319 NH1 ARG A 19 -2.592 -0.661 -7.187 1.00 0.00 N ATOM 320 NH2 ARG A 19 -3.719 -2.105 -8.507 1.00 0.00 N ATOM 0 H ARG A 19 -2.891 -2.280 -2.290 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.351 0.068 -2.862 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.416 -2.679 -1.983 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.223 -1.555 -3.058 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.766 -3.263 -3.620 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.271 -3.201 -4.515 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.432 -0.570 -4.776 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.887 -1.394 -4.710 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.867 -2.802 -6.437 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.405 -0.262 -6.267 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.080 -0.324 -8.002 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.416 -2.840 -8.627 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.199 -1.758 -9.313 1.00 0.00 H new ATOM 334 N ASP A 20 -4.703 -0.832 0.234 1.00 0.00 N ATOM 335 CA ASP A 20 -5.248 -0.369 1.544 1.00 0.00 C ATOM 336 C ASP A 20 -4.333 0.711 2.114 1.00 0.00 C ATOM 337 O ASP A 20 -4.778 1.642 2.758 1.00 0.00 O ATOM 338 CB ASP A 20 -5.249 -1.610 2.437 1.00 0.00 C ATOM 339 CG ASP A 20 -6.523 -2.419 2.184 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.590 -1.829 2.213 1.00 0.00 O ATOM 341 OD2 ASP A 20 -6.409 -3.613 1.967 1.00 0.00 O ATOM 0 H ASP A 20 -4.055 -1.617 0.293 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.247 0.060 1.461 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.370 -2.221 2.230 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.194 -1.317 3.485 1.00 0.00 H new ATOM 346 N PHE A 21 -3.056 0.600 1.858 1.00 0.00 N ATOM 347 CA PHE A 21 -2.094 1.625 2.355 1.00 0.00 C ATOM 348 C PHE A 21 -2.164 2.859 1.451 1.00 0.00 C ATOM 349 O PHE A 21 -2.018 3.982 1.887 1.00 0.00 O ATOM 350 CB PHE A 21 -0.719 0.954 2.250 1.00 0.00 C ATOM 351 CG PHE A 21 0.205 1.504 3.314 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.212 1.577 4.651 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.483 1.942 2.960 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.650 2.084 5.629 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.348 2.448 3.939 1.00 0.00 C ATOM 356 CZ PHE A 21 1.930 2.520 5.274 1.00 0.00 C ATOM 0 H PHE A 21 -2.637 -0.161 1.323 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.305 1.952 3.373 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.821 -0.125 2.367 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.294 1.128 1.261 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.201 1.241 4.926 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.805 1.891 1.930 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.327 2.139 6.658 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.337 2.783 3.664 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.596 2.912 6.028 1.00 0.00 H new ATOM 366 N LEU A 22 -2.400 2.635 0.188 1.00 0.00 N ATOM 367 CA LEU A 22 -2.502 3.748 -0.802 1.00 0.00 C ATOM 368 C LEU A 22 -3.610 4.713 -0.384 1.00 0.00 C ATOM 369 O LEU A 22 -3.528 5.905 -0.612 1.00 0.00 O ATOM 370 CB LEU A 22 -2.846 3.063 -2.136 1.00 0.00 C ATOM 371 CG LEU A 22 -1.643 3.097 -3.099 1.00 0.00 C ATOM 372 CD1 LEU A 22 -0.368 2.532 -2.434 1.00 0.00 C ATOM 373 CD2 LEU A 22 -1.987 2.256 -4.334 1.00 0.00 C ATOM 0 H LEU A 22 -2.530 1.705 -0.210 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.584 4.331 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.141 2.030 -1.953 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.699 3.562 -2.596 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.444 4.133 -3.375 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.460 2.572 -3.142 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.122 3.127 -1.555 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.541 1.498 -2.136 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.147 2.268 -5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.192 1.230 -4.030 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.868 2.672 -4.823 1.00 0.00 H new ATOM 385 N GLU A 23 -4.640 4.201 0.242 1.00 0.00 N ATOM 386 CA GLU A 23 -5.753 5.084 0.696 1.00 0.00 C ATOM 387 C GLU A 23 -5.220 6.047 1.752 1.00 0.00 C ATOM 388 O GLU A 23 -5.479 7.235 1.713 1.00 0.00 O ATOM 389 CB GLU A 23 -6.802 4.144 1.290 1.00 0.00 C ATOM 390 CG GLU A 23 -7.578 3.458 0.162 1.00 0.00 C ATOM 391 CD GLU A 23 -8.893 4.199 -0.084 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.482 4.655 0.883 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.290 4.297 -1.232 1.00 0.00 O ATOM 0 H GLU A 23 -4.757 3.211 0.457 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.178 5.682 -0.110 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.320 3.396 1.920 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.487 4.704 1.927 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.980 3.447 -0.749 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.778 2.419 0.425 1.00 0.00 H new ATOM 400 N THR A 24 -4.434 5.543 2.664 1.00 0.00 N ATOM 401 CA THR A 24 -3.822 6.424 3.702 1.00 0.00 C ATOM 402 C THR A 24 -2.409 6.769 3.238 1.00 0.00 C ATOM 403 O THR A 24 -1.442 6.624 3.961 1.00 0.00 O ATOM 404 CB THR A 24 -3.800 5.602 5.001 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.165 6.357 6.022 1.00 0.00 O ATOM 406 CG2 THR A 24 -3.037 4.289 4.790 1.00 0.00 C ATOM 0 H THR A 24 -4.188 4.556 2.736 1.00 0.00 H new ATOM 0 HA THR A 24 -4.370 7.353 3.862 1.00 0.00 H new ATOM 0 HB THR A 24 -4.825 5.371 5.291 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.289 6.663 5.706 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.030 3.719 5.719 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.525 3.706 4.009 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.012 4.508 4.491 1.00 0.00 H new ATOM 414 N PHE A 25 -2.297 7.186 2.005 1.00 0.00 N ATOM 415 CA PHE A 25 -0.970 7.508 1.420 1.00 0.00 C ATOM 416 C PHE A 25 -1.122 8.625 0.390 1.00 0.00 C ATOM 417 O PHE A 25 -0.474 9.652 0.465 1.00 0.00 O ATOM 418 CB PHE A 25 -0.563 6.181 0.761 1.00 0.00 C ATOM 419 CG PHE A 25 0.689 6.280 -0.106 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.528 7.409 -0.101 1.00 0.00 C ATOM 421 CD2 PHE A 25 0.995 5.200 -0.935 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.660 7.442 -0.926 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.117 5.231 -1.760 1.00 0.00 C ATOM 424 CZ PHE A 25 2.954 6.353 -1.758 1.00 0.00 C ATOM 0 H PHE A 25 -3.085 7.318 1.371 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.232 7.862 2.140 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.396 5.436 1.539 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.390 5.822 0.148 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.300 8.249 0.538 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.355 4.330 -0.937 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.306 8.307 -0.921 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.341 4.391 -2.400 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.825 6.380 -2.396 1.00 0.00 H new ATOM 434 N THR A 26 -1.975 8.418 -0.563 1.00 0.00 N ATOM 435 CA THR A 26 -2.197 9.446 -1.623 1.00 0.00 C ATOM 436 C THR A 26 -3.410 10.324 -1.284 1.00 0.00 C ATOM 437 O THR A 26 -3.951 10.996 -2.143 1.00 0.00 O ATOM 438 CB THR A 26 -2.457 8.642 -2.897 1.00 0.00 C ATOM 439 OG1 THR A 26 -3.375 7.594 -2.616 1.00 0.00 O ATOM 440 CG2 THR A 26 -1.143 8.049 -3.403 1.00 0.00 C ATOM 0 H THR A 26 -2.538 7.573 -0.660 1.00 0.00 H new ATOM 0 HA THR A 26 -1.346 10.120 -1.725 1.00 0.00 H new ATOM 0 HB THR A 26 -2.876 9.297 -3.661 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.543 7.079 -3.432 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.328 7.476 -4.311 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.440 8.854 -3.619 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.722 7.394 -2.640 1.00 0.00 H new ATOM 448 N GLY A 27 -3.840 10.328 -0.044 1.00 0.00 N ATOM 449 CA GLY A 27 -5.014 11.166 0.348 1.00 0.00 C ATOM 450 C GLY A 27 -6.242 10.752 -0.468 1.00 0.00 C ATOM 451 O GLY A 27 -7.075 11.570 -0.807 1.00 0.00 O ATOM 0 H GLY A 27 -3.426 9.785 0.714 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.217 11.049 1.413 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.793 12.220 0.180 1.00 0.00 H new ATOM 455 N ARG A 28 -6.354 9.487 -0.786 1.00 0.00 N ATOM 456 CA ARG A 28 -7.525 9.012 -1.584 1.00 0.00 C ATOM 457 C ARG A 28 -8.770 8.918 -0.699 1.00 0.00 C ATOM 458 O ARG A 28 -8.620 8.984 0.509 1.00 0.00 O ATOM 459 CB ARG A 28 -7.127 7.628 -2.096 1.00 0.00 C ATOM 460 CG ARG A 28 -7.997 7.259 -3.299 1.00 0.00 C ATOM 461 CD ARG A 28 -8.149 5.735 -3.383 1.00 0.00 C ATOM 462 NE ARG A 28 -7.839 5.378 -4.804 1.00 0.00 N ATOM 463 CZ ARG A 28 -7.785 4.122 -5.200 1.00 0.00 C ATOM 464 NH1 ARG A 28 -8.005 3.128 -4.368 1.00 0.00 N ATOM 465 NH2 ARG A 28 -7.507 3.857 -6.447 1.00 0.00 N ATOM 466 OXT ARG A 28 -9.852 8.782 -1.245 1.00 0.00 O ATOM 0 H ARG A 28 -5.685 8.762 -0.527 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.767 9.693 -2.400 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.075 7.622 -2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.248 6.887 -1.305 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.977 7.727 -3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.546 7.640 -4.216 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.467 5.234 -2.695 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.159 5.426 -3.112 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.666 6.122 -5.480 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.224 3.320 -3.390 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.957 2.165 -4.700 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.334 4.618 -7.104 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.462 2.889 -6.765 1.00 0.00 H new TER 480 ARG A 28