USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 39 GLN : amide:sc= -6.53! C(o=-17!,f=-17!) USER MOD Set 1.2: A 41 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 50 HIS : +bothHN:sc= -10.1! C(o=-17!,f=-37!) USER MOD Single : A 30 LYS NZ :NH3+ -149:sc= -0.36 (180deg=-1.55!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.113 USER MOD Single : A 45 SER OG : rot 180:sc= 0.087 USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 33:sc= -0.945! USER MOD Single : A 49 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.223) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HD1:sc= -1.34 K(o=-1.3,f=-2.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 4.895 -12.498 8.905 1.00 0.00 N ATOM 2 CA GLU A 29 5.585 -11.268 8.420 1.00 0.00 C ATOM 3 C GLU A 29 5.687 -11.309 6.894 1.00 0.00 C ATOM 4 O GLU A 29 6.657 -11.788 6.340 1.00 0.00 O ATOM 5 CB GLU A 29 6.989 -11.199 9.024 1.00 0.00 C ATOM 6 CG GLU A 29 6.888 -10.892 10.520 1.00 0.00 C ATOM 7 CD GLU A 29 7.178 -12.161 11.323 1.00 0.00 C ATOM 8 OE1 GLU A 29 6.573 -13.178 11.026 1.00 0.00 O ATOM 9 OE2 GLU A 29 8.001 -12.094 12.222 1.00 0.00 O ATOM 0 HA GLU A 29 5.016 -10.389 8.722 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.509 -12.145 8.871 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.574 -10.428 8.523 1.00 0.00 H new ATOM 0 HG2 GLU A 29 7.596 -10.109 10.790 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.893 -10.518 10.759 1.00 0.00 H new ATOM 18 N LYS A 30 4.693 -10.812 6.209 1.00 0.00 N ATOM 19 CA LYS A 30 4.736 -10.824 4.720 1.00 0.00 C ATOM 20 C LYS A 30 4.404 -9.427 4.189 1.00 0.00 C ATOM 21 O LYS A 30 3.673 -8.678 4.806 1.00 0.00 O ATOM 22 CB LYS A 30 3.710 -11.827 4.189 1.00 0.00 C ATOM 23 CG LYS A 30 2.383 -11.640 4.928 1.00 0.00 C ATOM 24 CD LYS A 30 1.239 -12.193 4.075 1.00 0.00 C ATOM 25 CE LYS A 30 -0.008 -12.365 4.942 1.00 0.00 C ATOM 26 NZ LYS A 30 0.316 -13.229 6.113 1.00 0.00 N ATOM 0 H LYS A 30 3.854 -10.399 6.616 1.00 0.00 H new ATOM 0 HA LYS A 30 5.733 -11.112 4.387 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.565 -11.683 3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.075 -12.845 4.327 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.415 -12.153 5.889 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.217 -10.583 5.136 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.029 -11.516 3.247 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.526 -13.150 3.639 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.365 -11.393 5.282 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.812 -12.813 4.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.529 -13.768 6.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.078 -13.889 5.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.625 -12.634 6.908 1.00 0.00 H new ATOM 40 N PRO A 31 4.939 -9.083 3.048 1.00 0.00 N ATOM 41 CA PRO A 31 4.701 -7.758 2.413 1.00 0.00 C ATOM 42 C PRO A 31 3.233 -7.330 2.495 1.00 0.00 C ATOM 43 O PRO A 31 2.356 -7.981 1.962 1.00 0.00 O ATOM 44 CB PRO A 31 5.115 -7.980 0.959 1.00 0.00 C ATOM 45 CG PRO A 31 6.124 -9.081 0.992 1.00 0.00 C ATOM 46 CD PRO A 31 5.831 -9.927 2.237 1.00 0.00 C ATOM 0 HA PRO A 31 5.257 -6.962 2.909 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.257 -8.253 0.345 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.539 -7.072 0.529 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.060 -9.689 0.090 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.135 -8.675 1.032 1.00 0.00 H new ATOM 0 HD2 PRO A 31 5.354 -10.871 1.973 1.00 0.00 H new ATOM 0 HD3 PRO A 31 6.746 -10.172 2.776 1.00 0.00 H new ATOM 54 N PHE A 32 2.960 -6.241 3.159 1.00 0.00 N ATOM 55 CA PHE A 32 1.550 -5.774 3.276 1.00 0.00 C ATOM 56 C PHE A 32 1.061 -5.284 1.911 1.00 0.00 C ATOM 57 O PHE A 32 1.675 -4.443 1.286 1.00 0.00 O ATOM 58 CB PHE A 32 1.476 -4.627 4.286 1.00 0.00 C ATOM 59 CG PHE A 32 1.694 -5.168 5.679 1.00 0.00 C ATOM 60 CD1 PHE A 32 0.630 -5.746 6.380 1.00 0.00 C ATOM 61 CD2 PHE A 32 2.962 -5.091 6.268 1.00 0.00 C ATOM 62 CE1 PHE A 32 0.833 -6.248 7.671 1.00 0.00 C ATOM 63 CE2 PHE A 32 3.165 -5.593 7.560 1.00 0.00 C ATOM 64 CZ PHE A 32 2.100 -6.172 8.261 1.00 0.00 C ATOM 0 H PHE A 32 3.652 -5.655 3.625 1.00 0.00 H new ATOM 0 HA PHE A 32 0.920 -6.597 3.614 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.230 -3.875 4.054 1.00 0.00 H new ATOM 0 HB3 PHE A 32 0.505 -4.135 4.223 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.348 -5.805 5.925 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.783 -4.645 5.727 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.012 -6.694 8.212 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.143 -5.533 8.015 1.00 0.00 H new ATOM 0 HZ PHE A 32 2.256 -6.560 9.257 1.00 0.00 H new ATOM 74 N SER A 33 -0.042 -5.804 1.444 1.00 0.00 N ATOM 75 CA SER A 33 -0.568 -5.368 0.121 1.00 0.00 C ATOM 76 C SER A 33 -1.898 -4.636 0.315 1.00 0.00 C ATOM 77 O SER A 33 -2.585 -4.828 1.299 1.00 0.00 O ATOM 78 CB SER A 33 -0.785 -6.590 -0.770 1.00 0.00 C ATOM 79 OG SER A 33 0.172 -7.589 -0.440 1.00 0.00 O ATOM 0 H SER A 33 -0.600 -6.511 1.922 1.00 0.00 H new ATOM 0 HA SER A 33 0.150 -4.697 -0.351 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.794 -6.978 -0.634 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.689 -6.311 -1.819 1.00 0.00 H new ATOM 0 HG SER A 33 0.034 -8.375 -1.009 1.00 0.00 H new ATOM 85 N CYS A 34 -2.266 -3.798 -0.615 1.00 0.00 N ATOM 86 CA CYS A 34 -3.550 -3.054 -0.483 1.00 0.00 C ATOM 87 C CYS A 34 -4.722 -4.005 -0.747 1.00 0.00 C ATOM 88 O CYS A 34 -4.535 -5.169 -1.036 1.00 0.00 O ATOM 89 CB CYS A 34 -3.581 -1.909 -1.497 1.00 0.00 C ATOM 90 SG CYS A 34 -5.210 -1.119 -1.467 1.00 0.00 S ATOM 0 H CYS A 34 -1.733 -3.596 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.634 -2.648 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.807 -1.179 -1.261 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.367 -2.288 -2.496 1.00 0.00 H new ATOM 95 N SER A 35 -5.928 -3.517 -0.648 1.00 0.00 N ATOM 96 CA SER A 35 -7.112 -4.391 -0.889 1.00 0.00 C ATOM 97 C SER A 35 -7.201 -4.741 -2.377 1.00 0.00 C ATOM 98 O SER A 35 -6.784 -5.800 -2.801 1.00 0.00 O ATOM 99 CB SER A 35 -8.383 -3.657 -0.462 1.00 0.00 C ATOM 100 OG SER A 35 -8.075 -2.290 -0.220 1.00 0.00 O ATOM 0 H SER A 35 -6.145 -2.549 -0.410 1.00 0.00 H new ATOM 0 HA SER A 35 -7.007 -5.307 -0.308 1.00 0.00 H new ATOM 0 HB2 SER A 35 -9.143 -3.739 -1.239 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.796 -4.114 0.437 1.00 0.00 H new ATOM 0 HG SER A 35 -8.888 -1.815 0.052 1.00 0.00 H new ATOM 106 N LEU A 36 -7.747 -3.860 -3.172 1.00 0.00 N ATOM 107 CA LEU A 36 -7.867 -4.147 -4.630 1.00 0.00 C ATOM 108 C LEU A 36 -6.777 -3.392 -5.392 1.00 0.00 C ATOM 109 O LEU A 36 -6.955 -2.258 -5.790 1.00 0.00 O ATOM 110 CB LEU A 36 -9.242 -3.695 -5.125 1.00 0.00 C ATOM 111 CG LEU A 36 -9.444 -4.161 -6.568 1.00 0.00 C ATOM 112 CD1 LEU A 36 -9.346 -5.687 -6.630 1.00 0.00 C ATOM 113 CD2 LEU A 36 -10.827 -3.720 -7.056 1.00 0.00 C ATOM 0 H LEU A 36 -8.114 -2.956 -2.875 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.752 -5.217 -4.800 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.023 -4.106 -4.486 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.322 -2.609 -5.068 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.675 -3.721 -7.203 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.490 -6.019 -7.658 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.363 -6.003 -6.281 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.115 -6.127 -5.995 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.973 -4.051 -8.084 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.595 -4.161 -6.420 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -10.899 -2.633 -7.011 1.00 0.00 H new ATOM 125 N CYS A 37 -5.651 -4.016 -5.599 1.00 0.00 N ATOM 126 CA CYS A 37 -4.543 -3.343 -6.337 1.00 0.00 C ATOM 127 C CYS A 37 -3.212 -3.997 -5.957 1.00 0.00 C ATOM 128 O CYS A 37 -2.594 -3.637 -4.974 1.00 0.00 O ATOM 129 CB CYS A 37 -4.505 -1.858 -5.971 1.00 0.00 C ATOM 130 SG CYS A 37 -5.028 -1.639 -4.252 1.00 0.00 S ATOM 0 H CYS A 37 -5.449 -4.966 -5.288 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.708 -3.444 -7.410 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.497 -1.466 -6.107 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.159 -1.293 -6.635 1.00 0.00 H new ATOM 135 N PRO A 38 -2.778 -4.953 -6.734 1.00 0.00 N ATOM 136 CA PRO A 38 -1.499 -5.678 -6.483 1.00 0.00 C ATOM 137 C PRO A 38 -0.337 -4.724 -6.194 1.00 0.00 C ATOM 138 O PRO A 38 0.470 -4.432 -7.054 1.00 0.00 O ATOM 139 CB PRO A 38 -1.253 -6.444 -7.784 1.00 0.00 C ATOM 140 CG PRO A 38 -2.604 -6.631 -8.392 1.00 0.00 C ATOM 141 CD PRO A 38 -3.460 -5.448 -7.940 1.00 0.00 C ATOM 0 HA PRO A 38 -1.565 -6.321 -5.606 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.595 -5.886 -8.451 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.772 -7.403 -7.591 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.537 -6.666 -9.479 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.046 -7.574 -8.069 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.516 -4.679 -8.710 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.483 -5.756 -7.722 1.00 0.00 H new ATOM 149 N GLN A 39 -0.247 -4.234 -4.988 1.00 0.00 N ATOM 150 CA GLN A 39 0.861 -3.301 -4.642 1.00 0.00 C ATOM 151 C GLN A 39 1.265 -3.508 -3.180 1.00 0.00 C ATOM 152 O GLN A 39 0.430 -3.605 -2.303 1.00 0.00 O ATOM 153 CB GLN A 39 0.392 -1.858 -4.842 1.00 0.00 C ATOM 154 CG GLN A 39 -0.567 -1.472 -3.714 1.00 0.00 C ATOM 155 CD GLN A 39 0.218 -0.810 -2.580 1.00 0.00 C ATOM 156 OE1 GLN A 39 0.802 -1.484 -1.755 1.00 0.00 O ATOM 157 NE2 GLN A 39 0.255 0.493 -2.503 1.00 0.00 N ATOM 0 H GLN A 39 -0.894 -4.440 -4.227 1.00 0.00 H new ATOM 0 HA GLN A 39 1.717 -3.498 -5.287 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.249 -1.184 -4.852 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.105 -1.756 -5.807 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.330 -0.790 -4.089 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.085 -2.357 -3.344 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.235 1.059 -3.196 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.774 0.945 -1.750 1.00 0.00 H new ATOM 166 N ARG A 40 2.541 -3.579 -2.911 1.00 0.00 N ATOM 167 CA ARG A 40 2.996 -3.781 -1.507 1.00 0.00 C ATOM 168 C ARG A 40 3.696 -2.517 -1.009 1.00 0.00 C ATOM 169 O ARG A 40 4.529 -1.947 -1.686 1.00 0.00 O ATOM 170 CB ARG A 40 3.970 -4.960 -1.451 1.00 0.00 C ATOM 171 CG ARG A 40 4.796 -5.003 -2.738 1.00 0.00 C ATOM 172 CD ARG A 40 4.119 -5.932 -3.749 1.00 0.00 C ATOM 173 NE ARG A 40 3.870 -7.257 -3.116 1.00 0.00 N ATOM 174 CZ ARG A 40 4.869 -8.056 -2.859 1.00 0.00 C ATOM 175 NH1 ARG A 40 6.087 -7.695 -3.158 1.00 0.00 N ATOM 176 NH2 ARG A 40 4.650 -9.218 -2.304 1.00 0.00 N ATOM 0 H ARG A 40 3.287 -3.506 -3.603 1.00 0.00 H new ATOM 0 HA ARG A 40 2.134 -3.991 -0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.628 -4.861 -0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.421 -5.893 -1.328 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.890 -4.001 -3.156 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.805 -5.355 -2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.179 -5.496 -4.087 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.750 -6.051 -4.630 1.00 0.00 H new ATOM 0 HE ARG A 40 2.918 -7.540 -2.883 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.258 -6.788 -3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.868 -8.320 -2.957 1.00 0.00 H new ATOM 0 HH21 ARG A 40 3.698 -9.501 -2.072 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.431 -9.843 -2.103 1.00 0.00 H new ATOM 190 N SER A 41 3.368 -2.073 0.174 1.00 0.00 N ATOM 191 CA SER A 41 4.016 -0.846 0.716 1.00 0.00 C ATOM 192 C SER A 41 4.731 -1.184 2.027 1.00 0.00 C ATOM 193 O SER A 41 4.473 -2.200 2.640 1.00 0.00 O ATOM 194 CB SER A 41 2.952 0.221 0.977 1.00 0.00 C ATOM 195 OG SER A 41 1.712 -0.412 1.259 1.00 0.00 O ATOM 0 H SER A 41 2.679 -2.507 0.788 1.00 0.00 H new ATOM 0 HA SER A 41 4.739 -0.468 -0.007 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.250 0.851 1.815 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.852 0.872 0.108 1.00 0.00 H new ATOM 0 HG SER A 41 1.028 0.269 1.428 1.00 0.00 H new ATOM 201 N ARG A 42 5.628 -0.341 2.460 1.00 0.00 N ATOM 202 CA ARG A 42 6.357 -0.618 3.729 1.00 0.00 C ATOM 203 C ARG A 42 6.066 0.494 4.740 1.00 0.00 C ATOM 204 O ARG A 42 6.453 0.418 5.889 1.00 0.00 O ATOM 205 CB ARG A 42 7.862 -0.671 3.451 1.00 0.00 C ATOM 206 CG ARG A 42 8.545 -1.565 4.487 1.00 0.00 C ATOM 207 CD ARG A 42 9.916 -1.999 3.964 1.00 0.00 C ATOM 208 NE ARG A 42 10.391 -3.181 4.737 1.00 0.00 N ATOM 209 CZ ARG A 42 10.800 -3.035 5.967 1.00 0.00 C ATOM 210 NH1 ARG A 42 10.797 -1.852 6.519 1.00 0.00 N ATOM 211 NH2 ARG A 42 11.212 -4.070 6.645 1.00 0.00 N ATOM 0 H ARG A 42 5.887 0.527 1.990 1.00 0.00 H new ATOM 0 HA ARG A 42 6.027 -1.574 4.135 1.00 0.00 H new ATOM 0 HB2 ARG A 42 8.043 -1.056 2.448 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.284 0.333 3.488 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.657 -1.028 5.429 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.928 -2.440 4.691 1.00 0.00 H new ATOM 0 HD2 ARG A 42 9.851 -2.246 2.904 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.629 -1.180 4.057 1.00 0.00 H new ATOM 0 HE ARG A 42 10.396 -4.105 4.304 1.00 0.00 H new ATOM 0 HH11 ARG A 42 10.475 -1.043 5.989 1.00 0.00 H new ATOM 0 HH12 ARG A 42 11.117 -1.737 7.481 1.00 0.00 H new ATOM 0 HH21 ARG A 42 11.215 -4.994 6.214 1.00 0.00 H new ATOM 0 HH22 ARG A 42 11.532 -3.955 7.607 1.00 0.00 H new ATOM 225 N ASP A 43 5.385 1.526 4.323 1.00 0.00 N ATOM 226 CA ASP A 43 5.068 2.640 5.262 1.00 0.00 C ATOM 227 C ASP A 43 3.704 3.234 4.907 1.00 0.00 C ATOM 228 O ASP A 43 3.187 3.021 3.829 1.00 0.00 O ATOM 229 CB ASP A 43 6.143 3.723 5.149 1.00 0.00 C ATOM 230 CG ASP A 43 7.400 3.277 5.899 1.00 0.00 C ATOM 231 OD1 ASP A 43 7.878 2.190 5.619 1.00 0.00 O ATOM 232 OD2 ASP A 43 7.861 4.030 6.740 1.00 0.00 O ATOM 0 H ASP A 43 5.034 1.646 3.373 1.00 0.00 H new ATOM 0 HA ASP A 43 5.043 2.259 6.283 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.379 3.908 4.101 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.774 4.661 5.563 1.00 0.00 H new ATOM 237 N PHE A 44 3.118 3.979 5.805 1.00 0.00 N ATOM 238 CA PHE A 44 1.788 4.584 5.512 1.00 0.00 C ATOM 239 C PHE A 44 1.952 5.699 4.477 1.00 0.00 C ATOM 240 O PHE A 44 1.144 5.851 3.583 1.00 0.00 O ATOM 241 CB PHE A 44 1.193 5.165 6.796 1.00 0.00 C ATOM 242 CG PHE A 44 -0.291 5.377 6.611 1.00 0.00 C ATOM 243 CD1 PHE A 44 -1.151 4.276 6.523 1.00 0.00 C ATOM 244 CD2 PHE A 44 -0.807 6.676 6.525 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.526 4.473 6.351 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.182 6.873 6.352 1.00 0.00 C ATOM 247 CZ PHE A 44 -3.042 5.771 6.266 1.00 0.00 C ATOM 0 H PHE A 44 3.501 4.194 6.725 1.00 0.00 H new ATOM 0 HA PHE A 44 1.121 3.817 5.119 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.373 4.489 7.632 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.679 6.110 7.040 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.753 3.274 6.588 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.144 7.526 6.592 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -3.189 3.623 6.284 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.580 7.875 6.285 1.00 0.00 H new ATOM 0 HZ PHE A 44 -4.103 5.923 6.134 1.00 0.00 H new ATOM 257 N SER A 45 2.993 6.478 4.589 1.00 0.00 N ATOM 258 CA SER A 45 3.205 7.580 3.609 1.00 0.00 C ATOM 259 C SER A 45 3.073 7.026 2.189 1.00 0.00 C ATOM 260 O SER A 45 2.283 7.502 1.398 1.00 0.00 O ATOM 261 CB SER A 45 4.604 8.170 3.800 1.00 0.00 C ATOM 262 OG SER A 45 4.986 8.041 5.163 1.00 0.00 O ATOM 0 H SER A 45 3.705 6.399 5.316 1.00 0.00 H new ATOM 0 HA SER A 45 2.459 8.359 3.767 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.319 7.654 3.159 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.612 9.220 3.506 1.00 0.00 H new ATOM 0 HG SER A 45 5.882 8.416 5.288 1.00 0.00 H new ATOM 268 N ALA A 46 3.837 6.022 1.860 1.00 0.00 N ATOM 269 CA ALA A 46 3.750 5.437 0.493 1.00 0.00 C ATOM 270 C ALA A 46 2.367 4.810 0.303 1.00 0.00 C ATOM 271 O ALA A 46 1.847 4.753 -0.794 1.00 0.00 O ATOM 272 CB ALA A 46 4.826 4.361 0.329 1.00 0.00 C ATOM 0 H ALA A 46 4.518 5.581 2.479 1.00 0.00 H new ATOM 0 HA ALA A 46 3.904 6.218 -0.252 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.763 3.933 -0.671 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.811 4.806 0.471 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.672 3.577 1.070 1.00 0.00 H new ATOM 278 N MET A 47 1.769 4.343 1.363 1.00 0.00 N ATOM 279 CA MET A 47 0.419 3.723 1.246 1.00 0.00 C ATOM 280 C MET A 47 -0.624 4.819 1.026 1.00 0.00 C ATOM 281 O MET A 47 -1.616 4.618 0.353 1.00 0.00 O ATOM 282 CB MET A 47 0.093 2.963 2.533 1.00 0.00 C ATOM 283 CG MET A 47 -1.161 2.112 2.322 1.00 0.00 C ATOM 284 SD MET A 47 -1.771 1.531 3.923 1.00 0.00 S ATOM 285 CE MET A 47 -3.330 0.827 3.332 1.00 0.00 C ATOM 0 H MET A 47 2.157 4.364 2.306 1.00 0.00 H new ATOM 0 HA MET A 47 0.407 3.032 0.403 1.00 0.00 H new ATOM 0 HB2 MET A 47 0.933 2.328 2.815 1.00 0.00 H new ATOM 0 HB3 MET A 47 -0.065 3.665 3.352 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.930 2.697 1.818 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.933 1.263 1.678 1.00 0.00 H new ATOM 0 HE1 MET A 47 -3.880 0.404 4.173 1.00 0.00 H new ATOM 0 HE2 MET A 47 -3.928 1.609 2.864 1.00 0.00 H new ATOM 0 HE3 MET A 47 -3.122 0.044 2.603 1.00 0.00 H new ATOM 295 N THR A 48 -0.409 5.978 1.586 1.00 0.00 N ATOM 296 CA THR A 48 -1.391 7.084 1.405 1.00 0.00 C ATOM 297 C THR A 48 -1.442 7.480 -0.071 1.00 0.00 C ATOM 298 O THR A 48 -2.493 7.515 -0.678 1.00 0.00 O ATOM 299 CB THR A 48 -0.964 8.295 2.234 1.00 0.00 C ATOM 300 OG1 THR A 48 0.453 8.325 2.332 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.575 8.199 3.634 1.00 0.00 C ATOM 0 H THR A 48 0.403 6.206 2.160 1.00 0.00 H new ATOM 0 HA THR A 48 -2.375 6.748 1.733 1.00 0.00 H new ATOM 0 HB THR A 48 -1.313 9.208 1.751 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.846 7.968 1.508 1.00 0.00 H new ATOM 0 HG21 THR A 48 -1.270 9.063 4.224 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.662 8.178 3.556 1.00 0.00 H new ATOM 0 HG23 THR A 48 -1.229 7.287 4.120 1.00 0.00 H new ATOM 309 N LYS A 49 -0.313 7.772 -0.657 1.00 0.00 N ATOM 310 CA LYS A 49 -0.304 8.156 -2.094 1.00 0.00 C ATOM 311 C LYS A 49 -1.005 7.062 -2.891 1.00 0.00 C ATOM 312 O LYS A 49 -1.726 7.323 -3.832 1.00 0.00 O ATOM 313 CB LYS A 49 1.139 8.294 -2.581 1.00 0.00 C ATOM 314 CG LYS A 49 1.731 9.605 -2.059 1.00 0.00 C ATOM 315 CD LYS A 49 2.857 10.063 -2.989 1.00 0.00 C ATOM 316 CE LYS A 49 3.690 11.139 -2.289 1.00 0.00 C ATOM 317 NZ LYS A 49 2.816 12.294 -1.935 1.00 0.00 N ATOM 0 H LYS A 49 0.600 7.761 -0.203 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.818 9.108 -2.228 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.734 7.450 -2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.169 8.277 -3.670 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.956 10.370 -2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.114 9.466 -1.048 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.489 9.216 -3.257 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.440 10.456 -3.916 1.00 0.00 H new ATOM 0 HE2 LYS A 49 4.151 10.729 -1.390 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.499 11.468 -2.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.407 13.106 -1.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.230 12.550 -2.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.201 12.033 -1.138 1.00 0.00 H new ATOM 331 N HIS A 50 -0.799 5.834 -2.508 1.00 0.00 N ATOM 332 CA HIS A 50 -1.452 4.709 -3.227 1.00 0.00 C ATOM 333 C HIS A 50 -2.966 4.927 -3.238 1.00 0.00 C ATOM 334 O HIS A 50 -3.628 4.693 -4.229 1.00 0.00 O ATOM 335 CB HIS A 50 -1.127 3.395 -2.512 1.00 0.00 C ATOM 336 CG HIS A 50 -2.288 2.451 -2.653 1.00 0.00 C ATOM 337 ND1 HIS A 50 -3.191 2.549 -3.700 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.717 1.397 -1.886 1.00 0.00 C ATOM 339 CE1 HIS A 50 -4.110 1.584 -3.534 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.868 0.851 -2.444 1.00 0.00 N ATOM 0 H HIS A 50 -0.204 5.561 -1.725 1.00 0.00 H new ATOM 0 HA HIS A 50 -1.085 4.664 -4.252 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.228 2.949 -2.937 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.922 3.582 -1.458 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -3.163 3.230 -4.459 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.234 1.045 -0.986 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.944 1.420 -4.201 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.411 0.061 -2.096 1.00 0.00 H new ATOM 348 N LEU A 51 -3.524 5.376 -2.146 1.00 0.00 N ATOM 349 CA LEU A 51 -4.996 5.603 -2.116 1.00 0.00 C ATOM 350 C LEU A 51 -5.324 6.840 -2.953 1.00 0.00 C ATOM 351 O LEU A 51 -6.317 6.884 -3.651 1.00 0.00 O ATOM 352 CB LEU A 51 -5.462 5.817 -0.674 1.00 0.00 C ATOM 353 CG LEU A 51 -4.423 5.249 0.295 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.902 5.454 1.733 1.00 0.00 C ATOM 355 CD2 LEU A 51 -4.242 3.753 0.028 1.00 0.00 C ATOM 0 H LEU A 51 -3.029 5.594 -1.281 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.509 4.733 -2.526 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.608 6.880 -0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.424 5.330 -0.517 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.472 5.763 0.151 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.162 5.050 2.424 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.033 6.519 1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.852 4.940 1.877 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.502 3.347 0.718 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.193 3.240 0.173 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.902 3.605 -0.997 1.00 0.00 H new ATOM 367 N ARG A 52 -4.487 7.839 -2.900 1.00 0.00 N ATOM 368 CA ARG A 52 -4.743 9.064 -3.706 1.00 0.00 C ATOM 369 C ARG A 52 -4.388 8.773 -5.164 1.00 0.00 C ATOM 370 O ARG A 52 -4.868 9.418 -6.074 1.00 0.00 O ATOM 371 CB ARG A 52 -3.875 10.212 -3.185 1.00 0.00 C ATOM 372 CG ARG A 52 -4.447 10.724 -1.861 1.00 0.00 C ATOM 373 CD ARG A 52 -3.856 12.101 -1.549 1.00 0.00 C ATOM 374 NE ARG A 52 -2.504 11.935 -0.944 1.00 0.00 N ATOM 375 CZ ARG A 52 -2.057 12.818 -0.094 1.00 0.00 C ATOM 376 NH1 ARG A 52 -2.793 13.847 0.225 1.00 0.00 N ATOM 377 NH2 ARG A 52 -0.875 12.672 0.437 1.00 0.00 N ATOM 0 H ARG A 52 -3.639 7.860 -2.334 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.792 9.348 -3.628 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.850 9.871 -3.043 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -3.844 11.019 -3.916 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -5.533 10.788 -1.922 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -4.214 10.026 -1.057 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -3.788 12.695 -2.461 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.509 12.642 -0.864 1.00 0.00 H new ATOM 0 HE ARG A 52 -1.928 11.131 -1.195 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -3.718 13.961 -0.190 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -2.444 14.537 0.890 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -0.300 11.867 0.188 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -0.526 13.362 1.102 1.00 0.00 H new ATOM 391 N THR A 53 -3.551 7.795 -5.387 1.00 0.00 N ATOM 392 CA THR A 53 -3.162 7.445 -6.781 1.00 0.00 C ATOM 393 C THR A 53 -4.082 6.334 -7.292 1.00 0.00 C ATOM 394 O THR A 53 -4.092 6.011 -8.463 1.00 0.00 O ATOM 395 CB THR A 53 -1.710 6.959 -6.799 1.00 0.00 C ATOM 396 OG1 THR A 53 -1.099 7.344 -8.022 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.674 5.434 -6.668 1.00 0.00 C ATOM 0 H THR A 53 -3.120 7.223 -4.661 1.00 0.00 H new ATOM 0 HA THR A 53 -3.255 8.322 -7.422 1.00 0.00 H new ATOM 0 HB THR A 53 -1.169 7.405 -5.964 1.00 0.00 H new ATOM 0 HG1 THR A 53 -0.169 7.035 -8.035 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.639 5.092 -6.681 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.142 5.138 -5.729 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.215 4.984 -7.500 1.00 0.00 H new ATOM 405 N HIS A 54 -4.854 5.746 -6.417 1.00 0.00 N ATOM 406 CA HIS A 54 -5.776 4.655 -6.841 1.00 0.00 C ATOM 407 C HIS A 54 -6.237 4.901 -8.278 1.00 0.00 C ATOM 408 O HIS A 54 -5.686 4.361 -9.218 1.00 0.00 O ATOM 409 CB HIS A 54 -6.992 4.630 -5.911 1.00 0.00 C ATOM 410 CG HIS A 54 -7.084 3.290 -5.232 1.00 0.00 C ATOM 411 ND1 HIS A 54 -7.045 2.100 -5.939 1.00 0.00 N ATOM 412 CD2 HIS A 54 -7.223 2.938 -3.911 1.00 0.00 C ATOM 413 CE1 HIS A 54 -7.160 1.096 -5.051 1.00 0.00 C ATOM 414 NE2 HIS A 54 -7.271 1.551 -3.800 1.00 0.00 N ATOM 0 H HIS A 54 -4.885 5.976 -5.424 1.00 0.00 H new ATOM 0 HA HIS A 54 -5.256 3.699 -6.789 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.908 5.421 -5.166 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.901 4.823 -6.480 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -7.285 3.631 -3.085 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -7.162 0.049 -5.317 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.370 1.001 -2.947 1.00 0.00 H new ATOM 422 N GLY A 55 -7.243 5.713 -8.458 1.00 0.00 N ATOM 423 CA GLY A 55 -7.736 5.993 -9.835 1.00 0.00 C ATOM 424 C GLY A 55 -8.227 4.694 -10.477 1.00 0.00 C ATOM 425 O GLY A 55 -7.743 3.644 -10.085 1.00 0.00 O ATOM 426 OXT GLY A 55 -9.077 4.770 -11.349 1.00 0.00 O ATOM 0 H GLY A 55 -7.744 6.194 -7.711 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -8.545 6.723 -9.801 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.938 6.429 -10.436 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.703 0.363 -3.220 1.00 0.00 ZN