USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 217 hydrogens (5 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 53 MET CE :methyl 138:sc= -0.267 (180deg=-0.981) USER MOD Single : A 54 THR OG1 : rot -98:sc= 0.105 USER MOD Single : A 56 SER OG : rot -21:sc= 0.464 USER MOD Single : A 60 ASN : amide:sc= -2.09! X(o=-2.1!,f=-1.6) USER MOD Single : A 65 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0529) USER MOD Single : A 66 GLN : amide:sc= 0.588 K(o=0.59,f=-0.84) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 68 ASN : amide:sc= 1.18 K(o=1.2,f=-0.067) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -141:sc= -0.852 (180deg=-2.78!) USER MOD Single : A 73 LYS NZ :NH3+ -171:sc=-0.00911 (180deg=-0.116) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 -8.414 6.845 1.168 1.00 60.33 C HETATM 2 C ACE A 52 -9.722 7.054 1.847 1.00 2.22 C HETATM 3 O ACE A 52 -9.788 7.649 2.933 1.00 22.35 O HETATM 0 H1 ACE A 52 -8.233 5.777 1.047 1.00 60.33 H new HETATM 0 H2 ACE A 52 -8.432 7.323 0.188 1.00 60.33 H new HETATM 0 H3 ACE A 52 -7.618 7.282 1.770 1.00 60.33 H new ATOM 7 N MET A 53 -10.781 6.538 1.242 1.00 64.05 N ATOM 8 CA MET A 53 -12.118 6.692 1.786 1.00 20.05 C ATOM 9 C MET A 53 -12.397 5.639 2.837 1.00 15.20 C ATOM 10 O MET A 53 -13.431 5.691 3.520 1.00 52.15 O ATOM 11 CB MET A 53 -13.196 6.673 0.696 1.00 2.10 C ATOM 12 CG MET A 53 -13.113 7.832 -0.290 1.00 11.53 C ATOM 13 SD MET A 53 -14.518 7.877 -1.436 1.00 20.41 S ATOM 14 CE MET A 53 -15.873 8.125 -0.281 1.00 63.41 C ATOM 0 H MET A 53 -10.738 6.008 0.372 1.00 64.05 H new ATOM 0 HA MET A 53 -12.159 7.674 2.258 1.00 20.05 H new ATOM 0 HB2 MET A 53 -13.121 5.736 0.144 1.00 2.10 H new ATOM 0 HB3 MET A 53 -14.177 6.686 1.171 1.00 2.10 H new ATOM 0 HG2 MET A 53 -13.069 8.771 0.262 1.00 11.53 H new ATOM 0 HG3 MET A 53 -12.187 7.754 -0.860 1.00 11.53 H new ATOM 0 HE1 MET A 53 -16.571 8.856 -0.690 1.00 63.41 H new ATOM 0 HE2 MET A 53 -16.391 7.180 -0.120 1.00 63.41 H new ATOM 0 HE3 MET A 53 -15.480 8.490 0.668 1.00 63.41 H new ATOM 24 N THR A 54 -11.469 4.699 2.979 1.00 72.45 N ATOM 25 CA THR A 54 -11.526 3.682 4.005 1.00 60.22 C ATOM 26 C THR A 54 -11.527 4.345 5.363 1.00 31.01 C ATOM 27 O THR A 54 -12.243 3.933 6.284 1.00 60.43 O ATOM 28 CB THR A 54 -10.337 2.754 3.868 1.00 12.34 C ATOM 29 OG1 THR A 54 -9.231 3.510 3.325 1.00 21.30 O ATOM 30 CG2 THR A 54 -10.679 1.584 2.973 1.00 42.43 C ATOM 0 H THR A 54 -10.650 4.627 2.375 1.00 72.45 H new ATOM 0 HA THR A 54 -12.438 3.096 3.896 1.00 60.22 H new ATOM 0 HB THR A 54 -10.063 2.351 4.843 1.00 12.34 H new ATOM 0 HG1 THR A 54 -9.173 3.357 2.359 1.00 21.30 H new ATOM 0 HG21 THR A 54 -9.813 0.927 2.886 1.00 42.43 H new ATOM 0 HG22 THR A 54 -11.513 1.029 3.402 1.00 42.43 H new ATOM 0 HG23 THR A 54 -10.957 1.951 1.985 1.00 42.43 H new ATOM 38 N ARG A 55 -10.737 5.390 5.465 1.00 11.11 N ATOM 39 CA ARG A 55 -10.762 6.253 6.602 1.00 52.35 C ATOM 40 C ARG A 55 -11.895 7.205 6.360 1.00 51.33 C ATOM 41 O ARG A 55 -11.753 8.153 5.600 1.00 65.15 O ATOM 42 CB ARG A 55 -9.471 7.046 6.717 1.00 51.43 C ATOM 43 CG ARG A 55 -8.225 6.222 6.892 1.00 42.24 C ATOM 44 CD ARG A 55 -8.277 5.400 8.156 1.00 23.14 C ATOM 45 NE ARG A 55 -6.989 4.777 8.430 1.00 64.54 N ATOM 46 CZ ARG A 55 -6.808 3.638 9.097 1.00 44.33 C ATOM 47 NH1 ARG A 55 -7.849 2.882 9.431 1.00 31.44 N1+ ATOM 48 NH2 ARG A 55 -5.586 3.239 9.388 1.00 71.33 N ATOM 0 H ARG A 55 -10.059 5.658 4.752 1.00 11.11 H new ATOM 0 HA ARG A 55 -10.878 5.678 7.521 1.00 52.35 H new ATOM 0 HB2 ARG A 55 -9.359 7.659 5.822 1.00 51.43 H new ATOM 0 HB3 ARG A 55 -9.557 7.729 7.562 1.00 51.43 H new ATOM 0 HG2 ARG A 55 -8.100 5.563 6.033 1.00 42.24 H new ATOM 0 HG3 ARG A 55 -7.355 6.878 6.919 1.00 42.24 H new ATOM 0 HD2 ARG A 55 -8.563 6.035 8.995 1.00 23.14 H new ATOM 0 HD3 ARG A 55 -9.044 4.631 8.062 1.00 23.14 H new ATOM 0 HE ARG A 55 -6.156 5.252 8.082 1.00 64.54 H new ATOM 0 HH11 ARG A 55 -8.793 3.173 9.177 1.00 31.44 H new ATOM 0 HH12 ARG A 55 -7.704 2.011 9.942 1.00 31.44 H new ATOM 0 HH21 ARG A 55 -4.784 3.801 9.103 1.00 71.33 H new ATOM 0 HH22 ARG A 55 -5.442 2.368 9.898 1.00 71.33 H new ATOM 62 N SER A 56 -13.022 6.918 6.915 1.00 30.41 N ATOM 63 CA SER A 56 -14.194 7.692 6.657 1.00 30.30 C ATOM 64 C SER A 56 -14.304 8.875 7.604 1.00 65.41 C ATOM 65 O SER A 56 -14.758 8.741 8.738 1.00 3.32 O ATOM 66 CB SER A 56 -15.411 6.790 6.734 1.00 32.10 C ATOM 67 OG SER A 56 -15.236 5.675 5.863 1.00 53.23 O ATOM 0 H SER A 56 -13.160 6.141 7.561 1.00 30.41 H new ATOM 0 HA SER A 56 -14.131 8.112 5.653 1.00 30.30 H new ATOM 0 HB2 SER A 56 -15.556 6.445 7.758 1.00 32.10 H new ATOM 0 HB3 SER A 56 -16.306 7.346 6.455 1.00 32.10 H new ATOM 0 HG SER A 56 -14.571 5.896 5.178 1.00 53.23 H new ATOM 73 N ALA A 57 -13.856 10.018 7.143 1.00 41.14 N ATOM 74 CA ALA A 57 -13.923 11.217 7.923 1.00 11.23 C ATOM 75 C ALA A 57 -14.594 12.296 7.132 1.00 21.13 C ATOM 76 O ALA A 57 -14.425 12.386 5.899 1.00 61.42 O ATOM 77 CB ALA A 57 -12.557 11.667 8.389 1.00 65.04 C ATOM 0 H ALA A 57 -13.438 10.137 6.220 1.00 41.14 H new ATOM 0 HA ALA A 57 -14.510 11.005 8.817 1.00 11.23 H new ATOM 0 HB1 ALA A 57 -12.655 12.580 8.977 1.00 65.04 H new ATOM 0 HB2 ALA A 57 -12.107 10.887 9.003 1.00 65.04 H new ATOM 0 HB3 ALA A 57 -11.923 11.859 7.524 1.00 65.04 H new ATOM 83 N PHE A 58 -15.330 13.098 7.831 1.00 44.44 N ATOM 84 CA PHE A 58 -16.128 14.167 7.280 1.00 70.24 C ATOM 85 C PHE A 58 -15.252 15.241 6.623 1.00 54.21 C ATOM 86 O PHE A 58 -15.502 15.655 5.490 1.00 61.25 O ATOM 87 CB PHE A 58 -16.968 14.742 8.422 1.00 31.24 C ATOM 88 CG PHE A 58 -17.894 15.857 8.071 1.00 11.54 C ATOM 89 CD1 PHE A 58 -18.974 15.645 7.239 1.00 73.52 C ATOM 90 CD2 PHE A 58 -17.707 17.108 8.623 1.00 25.04 C ATOM 91 CE1 PHE A 58 -19.853 16.669 6.960 1.00 75.41 C ATOM 92 CE2 PHE A 58 -18.578 18.140 8.345 1.00 74.21 C ATOM 93 CZ PHE A 58 -19.655 17.920 7.512 1.00 23.33 C ATOM 0 H PHE A 58 -15.401 13.030 8.846 1.00 44.44 H new ATOM 0 HA PHE A 58 -16.777 13.788 6.490 1.00 70.24 H new ATOM 0 HB2 PHE A 58 -17.557 13.933 8.853 1.00 31.24 H new ATOM 0 HB3 PHE A 58 -16.291 15.093 9.200 1.00 31.24 H new ATOM 0 HD1 PHE A 58 -19.132 14.669 6.803 1.00 73.52 H new ATOM 0 HD2 PHE A 58 -16.868 17.281 9.281 1.00 25.04 H new ATOM 0 HE1 PHE A 58 -20.697 16.494 6.310 1.00 75.41 H new ATOM 0 HE2 PHE A 58 -18.418 19.116 8.778 1.00 74.21 H new ATOM 0 HZ PHE A 58 -20.342 18.724 7.292 1.00 23.33 H new ATOM 103 N ALA A 59 -14.194 15.629 7.305 1.00 44.14 N ATOM 104 CA ALA A 59 -13.319 16.698 6.834 1.00 4.20 C ATOM 105 C ALA A 59 -12.380 16.264 5.716 1.00 2.32 C ATOM 106 O ALA A 59 -11.619 17.088 5.188 1.00 3.21 O ATOM 107 CB ALA A 59 -12.528 17.287 7.973 1.00 65.35 C ATOM 0 H ALA A 59 -13.912 15.220 8.196 1.00 44.14 H new ATOM 0 HA ALA A 59 -13.977 17.459 6.415 1.00 4.20 H new ATOM 0 HB1 ALA A 59 -11.884 18.081 7.596 1.00 65.35 H new ATOM 0 HB2 ALA A 59 -13.211 17.696 8.717 1.00 65.35 H new ATOM 0 HB3 ALA A 59 -11.916 16.510 8.431 1.00 65.35 H new ATOM 113 N ASN A 60 -12.398 14.989 5.357 1.00 71.51 N ATOM 114 CA ASN A 60 -11.577 14.536 4.232 1.00 62.10 C ATOM 115 C ASN A 60 -12.245 14.942 2.954 1.00 24.45 C ATOM 116 O ASN A 60 -11.594 15.233 1.945 1.00 51.33 O ATOM 117 CB ASN A 60 -11.353 13.019 4.212 1.00 23.41 C ATOM 118 CG ASN A 60 -10.549 12.491 5.326 1.00 33.34 C ATOM 119 OD1 ASN A 60 -9.667 13.142 5.891 1.00 4.30 O ATOM 120 ND2 ASN A 60 -10.856 11.304 5.642 1.00 20.21 N ATOM 0 H ASN A 60 -12.954 14.263 5.810 1.00 71.51 H new ATOM 0 HA ASN A 60 -10.598 15.001 4.343 1.00 62.10 H new ATOM 0 HB2 ASN A 60 -12.324 12.524 4.219 1.00 23.41 H new ATOM 0 HB3 ASN A 60 -10.866 12.752 3.274 1.00 23.41 H new ATOM 0 HD21 ASN A 60 -10.363 10.835 6.402 1.00 20.21 H new ATOM 0 HD22 ASN A 60 -11.596 10.817 5.137 1.00 20.21 H new ATOM 127 N LEU A 61 -13.543 15.014 3.014 1.00 63.34 N ATOM 128 CA LEU A 61 -14.341 15.385 1.886 1.00 50.32 C ATOM 129 C LEU A 61 -14.283 16.891 1.731 1.00 12.32 C ATOM 130 O LEU A 61 -14.077 17.611 2.715 1.00 43.11 O ATOM 131 CB LEU A 61 -15.787 14.957 2.117 1.00 43.44 C ATOM 132 CG LEU A 61 -16.015 13.483 2.459 1.00 1.41 C ATOM 133 CD1 LEU A 61 -17.473 13.251 2.797 1.00 2.45 C ATOM 134 CD2 LEU A 61 -15.587 12.586 1.306 1.00 44.52 C ATOM 0 H LEU A 61 -14.081 14.814 3.857 1.00 63.34 H new ATOM 0 HA LEU A 61 -13.963 14.898 0.987 1.00 50.32 H new ATOM 0 HB2 LEU A 61 -16.197 15.562 2.925 1.00 43.44 H new ATOM 0 HB3 LEU A 61 -16.360 15.192 1.220 1.00 43.44 H new ATOM 0 HG LEU A 61 -15.405 13.230 3.327 1.00 1.41 H new ATOM 0 HD11 LEU A 61 -17.627 12.200 3.039 1.00 2.45 H new ATOM 0 HD12 LEU A 61 -17.750 13.865 3.654 1.00 2.45 H new ATOM 0 HD13 LEU A 61 -18.092 13.521 1.942 1.00 2.45 H new ATOM 0 HD21 LEU A 61 -15.759 11.543 1.573 1.00 44.52 H new ATOM 0 HD22 LEU A 61 -16.168 12.833 0.418 1.00 44.52 H new ATOM 0 HD23 LEU A 61 -14.527 12.738 1.101 1.00 44.52 H new ATOM 146 N PRO A 62 -14.438 17.389 0.506 1.00 12.41 N ATOM 147 CA PRO A 62 -14.460 18.804 0.247 1.00 13.24 C ATOM 148 C PRO A 62 -15.684 19.438 0.881 1.00 75.31 C ATOM 149 O PRO A 62 -16.687 18.750 1.159 1.00 4.13 O ATOM 150 CB PRO A 62 -14.507 18.900 -1.277 1.00 70.03 C ATOM 151 CG PRO A 62 -14.995 17.586 -1.737 1.00 41.24 C ATOM 152 CD PRO A 62 -14.607 16.599 -0.697 1.00 72.11 C ATOM 0 HA PRO A 62 -13.601 19.329 0.665 1.00 13.24 H new ATOM 0 HB2 PRO A 62 -15.172 19.701 -1.600 1.00 70.03 H new ATOM 0 HB3 PRO A 62 -13.521 19.119 -1.688 1.00 70.03 H new ATOM 0 HG2 PRO A 62 -16.076 17.601 -1.873 1.00 41.24 H new ATOM 0 HG3 PRO A 62 -14.556 17.326 -2.700 1.00 41.24 H new ATOM 0 HD2 PRO A 62 -15.375 15.837 -0.567 1.00 72.11 H new ATOM 0 HD3 PRO A 62 -13.686 16.081 -0.965 1.00 72.11 H new ATOM 160 N LEU A 63 -15.625 20.728 1.071 1.00 74.40 N ATOM 161 CA LEU A 63 -16.661 21.462 1.787 1.00 13.24 C ATOM 162 C LEU A 63 -18.020 21.340 1.133 1.00 71.35 C ATOM 163 O LEU A 63 -19.021 21.199 1.825 1.00 24.05 O ATOM 164 CB LEU A 63 -16.292 22.942 2.029 1.00 22.14 C ATOM 165 CG LEU A 63 -15.214 23.249 3.093 1.00 2.03 C ATOM 166 CD1 LEU A 63 -15.583 22.651 4.434 1.00 54.41 C ATOM 167 CD2 LEU A 63 -13.846 22.785 2.664 1.00 24.21 C ATOM 0 H LEU A 63 -14.859 21.312 0.737 1.00 74.40 H new ATOM 0 HA LEU A 63 -16.727 20.985 2.765 1.00 13.24 H new ATOM 0 HB2 LEU A 63 -15.957 23.363 1.081 1.00 22.14 H new ATOM 0 HB3 LEU A 63 -17.202 23.473 2.310 1.00 22.14 H new ATOM 0 HG LEU A 63 -15.174 24.333 3.198 1.00 2.03 H new ATOM 0 HD11 LEU A 63 -14.806 22.883 5.162 1.00 54.41 H new ATOM 0 HD12 LEU A 63 -16.532 23.069 4.770 1.00 54.41 H new ATOM 0 HD13 LEU A 63 -15.677 21.569 4.337 1.00 54.41 H new ATOM 0 HD21 LEU A 63 -13.121 23.022 3.443 1.00 24.21 H new ATOM 0 HD22 LEU A 63 -13.862 21.708 2.499 1.00 24.21 H new ATOM 0 HD23 LEU A 63 -13.564 23.290 1.740 1.00 24.21 H new ATOM 179 N TRP A 64 -18.058 21.362 -0.187 1.00 22.22 N ATOM 180 CA TRP A 64 -19.310 21.200 -0.912 1.00 51.25 C ATOM 181 C TRP A 64 -19.958 19.833 -0.644 1.00 30.02 C ATOM 182 O TRP A 64 -21.174 19.728 -0.566 1.00 61.42 O ATOM 183 CB TRP A 64 -19.146 21.483 -2.418 1.00 15.40 C ATOM 184 CG TRP A 64 -18.147 20.613 -3.116 1.00 24.11 C ATOM 185 CD1 TRP A 64 -16.827 20.876 -3.316 1.00 43.23 C ATOM 186 CD2 TRP A 64 -18.401 19.350 -3.722 1.00 72.53 C ATOM 187 NE1 TRP A 64 -16.245 19.844 -3.992 1.00 71.21 N ATOM 188 CE2 TRP A 64 -17.192 18.896 -4.261 1.00 13.33 C ATOM 189 CE3 TRP A 64 -19.540 18.561 -3.852 1.00 63.13 C ATOM 190 CZ2 TRP A 64 -17.084 17.687 -4.924 1.00 11.22 C ATOM 191 CZ3 TRP A 64 -19.441 17.361 -4.513 1.00 13.30 C ATOM 192 CH2 TRP A 64 -18.218 16.930 -5.045 1.00 61.12 C ATOM 0 H TRP A 64 -17.238 21.490 -0.780 1.00 22.22 H new ATOM 0 HA TRP A 64 -19.999 21.952 -0.527 1.00 51.25 H new ATOM 0 HB2 TRP A 64 -20.114 21.362 -2.904 1.00 15.40 H new ATOM 0 HB3 TRP A 64 -18.853 22.525 -2.548 1.00 15.40 H new ATOM 0 HD1 TRP A 64 -16.316 21.769 -2.988 1.00 43.23 H new ATOM 0 HE1 TRP A 64 -15.261 19.789 -4.255 1.00 71.21 H new ATOM 0 HE3 TRP A 64 -20.484 18.886 -3.441 1.00 63.13 H new ATOM 0 HZ2 TRP A 64 -16.141 17.353 -5.331 1.00 11.22 H new ATOM 0 HZ3 TRP A 64 -20.318 16.741 -4.624 1.00 13.30 H new ATOM 0 HH2 TRP A 64 -18.169 15.982 -5.560 1.00 61.12 H new ATOM 203 N LYS A 65 -19.144 18.797 -0.461 1.00 20.55 N ATOM 204 CA LYS A 65 -19.672 17.482 -0.124 1.00 62.15 C ATOM 205 C LYS A 65 -20.270 17.515 1.244 1.00 2.51 C ATOM 206 O LYS A 65 -21.364 17.023 1.460 1.00 32.15 O ATOM 207 CB LYS A 65 -18.621 16.391 -0.187 1.00 30.22 C ATOM 208 CG LYS A 65 -18.274 15.966 -1.582 1.00 64.51 C ATOM 209 CD LYS A 65 -17.426 14.729 -1.561 1.00 63.53 C ATOM 210 CE LYS A 65 -17.134 14.217 -2.966 1.00 14.52 C ATOM 211 NZ LYS A 65 -18.331 13.637 -3.608 1.00 15.44 N1+ ATOM 0 H LYS A 65 -18.128 18.842 -0.540 1.00 20.55 H new ATOM 0 HA LYS A 65 -20.431 17.244 -0.869 1.00 62.15 H new ATOM 0 HB2 LYS A 65 -17.717 16.741 0.312 1.00 30.22 H new ATOM 0 HB3 LYS A 65 -18.977 15.524 0.369 1.00 30.22 H new ATOM 0 HG2 LYS A 65 -19.186 15.779 -2.148 1.00 64.51 H new ATOM 0 HG3 LYS A 65 -17.742 16.770 -2.091 1.00 64.51 H new ATOM 0 HD2 LYS A 65 -16.487 14.941 -1.049 1.00 63.53 H new ATOM 0 HD3 LYS A 65 -17.932 13.951 -0.989 1.00 63.53 H new ATOM 0 HE2 LYS A 65 -16.756 15.036 -3.578 1.00 14.52 H new ATOM 0 HE3 LYS A 65 -16.347 13.464 -2.920 1.00 14.52 H new ATOM 0 HZ1 LYS A 65 -18.059 13.181 -4.502 1.00 15.44 H new ATOM 0 HZ2 LYS A 65 -18.757 12.930 -2.975 1.00 15.44 H new ATOM 0 HZ3 LYS A 65 -19.022 14.391 -3.800 1.00 15.44 H new ATOM 225 N GLN A 66 -19.566 18.174 2.137 1.00 31.13 N ATOM 226 CA GLN A 66 -19.981 18.323 3.524 1.00 62.41 C ATOM 227 C GLN A 66 -21.299 19.096 3.614 1.00 62.34 C ATOM 228 O GLN A 66 -22.151 18.807 4.443 1.00 3.44 O ATOM 229 CB GLN A 66 -18.897 19.049 4.316 1.00 61.15 C ATOM 230 CG GLN A 66 -17.572 18.301 4.386 1.00 53.54 C ATOM 231 CD GLN A 66 -16.531 19.056 5.181 1.00 45.03 C ATOM 232 OE1 GLN A 66 -16.851 19.807 6.094 1.00 11.21 O ATOM 233 NE2 GLN A 66 -15.291 18.869 4.849 1.00 30.15 N ATOM 0 H GLN A 66 -18.678 18.629 1.923 1.00 31.13 H new ATOM 0 HA GLN A 66 -20.133 17.330 3.948 1.00 62.41 H new ATOM 0 HB2 GLN A 66 -18.727 20.027 3.866 1.00 61.15 H new ATOM 0 HB3 GLN A 66 -19.258 19.223 5.330 1.00 61.15 H new ATOM 0 HG2 GLN A 66 -17.733 17.322 4.838 1.00 53.54 H new ATOM 0 HG3 GLN A 66 -17.200 18.128 3.376 1.00 53.54 H new ATOM 0 HE21 GLN A 66 -15.058 18.237 4.083 1.00 30.15 H new ATOM 0 HE22 GLN A 66 -14.549 19.354 5.354 1.00 30.15 H new ATOM 242 N GLN A 67 -21.469 20.038 2.707 1.00 41.14 N ATOM 243 CA GLN A 67 -22.652 20.885 2.647 1.00 23.52 C ATOM 244 C GLN A 67 -23.854 20.179 2.040 1.00 64.22 C ATOM 245 O GLN A 67 -24.957 20.720 2.037 1.00 2.24 O ATOM 246 CB GLN A 67 -22.336 22.161 1.897 1.00 12.20 C ATOM 247 CG GLN A 67 -21.403 23.061 2.661 1.00 12.44 C ATOM 248 CD GLN A 67 -20.848 24.188 1.836 1.00 45.31 C ATOM 249 OE1 GLN A 67 -21.489 24.681 0.900 1.00 34.03 O ATOM 250 NE2 GLN A 67 -19.658 24.605 2.170 1.00 12.52 N ATOM 0 H GLN A 67 -20.783 20.242 1.980 1.00 41.14 H new ATOM 0 HA GLN A 67 -22.929 21.129 3.673 1.00 23.52 H new ATOM 0 HB2 GLN A 67 -21.889 21.912 0.935 1.00 12.20 H new ATOM 0 HB3 GLN A 67 -23.263 22.696 1.689 1.00 12.20 H new ATOM 0 HG2 GLN A 67 -21.932 23.476 3.519 1.00 12.44 H new ATOM 0 HG3 GLN A 67 -20.577 22.467 3.053 1.00 12.44 H new ATOM 0 HE21 GLN A 67 -19.165 24.169 2.949 1.00 12.52 H new ATOM 0 HE22 GLN A 67 -19.220 25.367 1.652 1.00 12.52 H new ATOM 259 N ASN A 68 -23.642 19.002 1.508 1.00 53.44 N ATOM 260 CA ASN A 68 -24.743 18.196 0.991 1.00 42.34 C ATOM 261 C ASN A 68 -25.037 17.069 1.940 1.00 63.14 C ATOM 262 O ASN A 68 -25.981 16.303 1.754 1.00 32.13 O ATOM 263 CB ASN A 68 -24.472 17.635 -0.425 1.00 13.14 C ATOM 264 CG ASN A 68 -24.586 18.657 -1.554 1.00 33.10 C ATOM 265 OD1 ASN A 68 -25.668 18.864 -2.123 1.00 73.11 O ATOM 266 ND2 ASN A 68 -23.497 19.286 -1.908 1.00 64.54 N ATOM 0 H ASN A 68 -22.722 18.572 1.417 1.00 53.44 H new ATOM 0 HA ASN A 68 -25.607 18.856 0.908 1.00 42.34 H new ATOM 0 HB2 ASN A 68 -23.471 17.204 -0.444 1.00 13.14 H new ATOM 0 HB3 ASN A 68 -25.172 16.822 -0.618 1.00 13.14 H new ATOM 0 HD21 ASN A 68 -23.525 19.965 -2.668 1.00 64.54 H new ATOM 0 HD22 ASN A 68 -22.619 19.098 -1.424 1.00 64.54 H new ATOM 273 N LEU A 69 -24.242 16.968 2.959 1.00 5.42 N ATOM 274 CA LEU A 69 -24.382 15.910 3.924 1.00 50.13 C ATOM 275 C LEU A 69 -25.220 16.374 5.082 1.00 11.02 C ATOM 276 O LEU A 69 -24.725 17.058 5.993 1.00 51.34 O ATOM 277 CB LEU A 69 -23.019 15.402 4.418 1.00 21.03 C ATOM 278 CG LEU A 69 -22.100 14.767 3.369 1.00 11.13 C ATOM 279 CD1 LEU A 69 -20.787 14.357 4.001 1.00 5.24 C ATOM 280 CD2 LEU A 69 -22.770 13.567 2.709 1.00 45.31 C ATOM 0 H LEU A 69 -23.476 17.614 3.150 1.00 5.42 H new ATOM 0 HA LEU A 69 -24.881 15.076 3.431 1.00 50.13 H new ATOM 0 HB2 LEU A 69 -22.489 16.238 4.873 1.00 21.03 H new ATOM 0 HB3 LEU A 69 -23.194 14.669 5.205 1.00 21.03 H new ATOM 0 HG LEU A 69 -21.902 15.510 2.596 1.00 11.13 H new ATOM 0 HD11 LEU A 69 -20.144 13.907 3.245 1.00 5.24 H new ATOM 0 HD12 LEU A 69 -20.295 15.235 4.420 1.00 5.24 H new ATOM 0 HD13 LEU A 69 -20.975 13.633 4.794 1.00 5.24 H new ATOM 0 HD21 LEU A 69 -22.096 13.135 1.969 1.00 45.31 H new ATOM 0 HD22 LEU A 69 -23.004 12.819 3.466 1.00 45.31 H new ATOM 0 HD23 LEU A 69 -23.689 13.888 2.219 1.00 45.31 H new ATOM 292 N LYS A 70 -26.489 16.056 5.019 1.00 65.12 N ATOM 293 CA LYS A 70 -27.416 16.403 6.059 1.00 13.02 C ATOM 294 C LYS A 70 -27.276 15.411 7.190 1.00 23.43 C ATOM 295 O LYS A 70 -27.856 14.320 7.159 1.00 23.24 O ATOM 296 CB LYS A 70 -28.846 16.410 5.523 1.00 52.32 C ATOM 297 CG LYS A 70 -29.086 17.437 4.431 1.00 53.24 C ATOM 298 CD LYS A 70 -30.482 17.316 3.834 1.00 44.34 C ATOM 299 CE LYS A 70 -30.666 15.986 3.108 1.00 72.43 C ATOM 300 NZ LYS A 70 -32.008 15.878 2.488 1.00 40.32 N1+ ATOM 0 H LYS A 70 -26.907 15.547 4.240 1.00 65.12 H new ATOM 0 HA LYS A 70 -27.194 17.405 6.425 1.00 13.02 H new ATOM 0 HB2 LYS A 70 -29.084 15.419 5.136 1.00 52.32 H new ATOM 0 HB3 LYS A 70 -29.532 16.603 6.348 1.00 52.32 H new ATOM 0 HG2 LYS A 70 -28.951 18.439 4.839 1.00 53.24 H new ATOM 0 HG3 LYS A 70 -28.342 17.311 3.644 1.00 53.24 H new ATOM 0 HD2 LYS A 70 -31.226 17.406 4.625 1.00 44.34 H new ATOM 0 HD3 LYS A 70 -30.654 18.138 3.139 1.00 44.34 H new ATOM 0 HE2 LYS A 70 -29.901 15.883 2.339 1.00 72.43 H new ATOM 0 HE3 LYS A 70 -30.523 15.165 3.811 1.00 72.43 H new ATOM 0 HZ1 LYS A 70 -32.094 14.961 2.005 1.00 40.32 H new ATOM 0 HZ2 LYS A 70 -32.738 15.951 3.225 1.00 40.32 H new ATOM 0 HZ3 LYS A 70 -32.135 16.646 1.798 1.00 40.32 H new ATOM 314 N LYS A 71 -26.457 15.760 8.143 1.00 32.33 N ATOM 315 CA LYS A 71 -26.178 14.893 9.254 1.00 50.03 C ATOM 316 C LYS A 71 -27.074 15.240 10.428 1.00 3.30 C ATOM 317 O LYS A 71 -28.149 14.673 10.581 1.00 1.51 O ATOM 318 CB LYS A 71 -24.696 14.968 9.642 1.00 5.44 C ATOM 319 CG LYS A 71 -23.750 14.660 8.485 1.00 52.11 C ATOM 320 CD LYS A 71 -22.268 14.782 8.851 1.00 51.50 C ATOM 321 CE LYS A 71 -21.734 13.633 9.721 1.00 1.44 C ATOM 322 NZ LYS A 71 -22.270 13.605 11.099 1.00 15.13 N1+ ATOM 0 H LYS A 71 -25.964 16.653 8.172 1.00 32.33 H new ATOM 0 HA LYS A 71 -26.390 13.865 8.958 1.00 50.03 H new ATOM 0 HB2 LYS A 71 -24.478 15.965 10.024 1.00 5.44 H new ATOM 0 HB3 LYS A 71 -24.505 14.267 10.454 1.00 5.44 H new ATOM 0 HG2 LYS A 71 -23.945 13.649 8.128 1.00 52.11 H new ATOM 0 HG3 LYS A 71 -23.968 15.337 7.659 1.00 52.11 H new ATOM 0 HD2 LYS A 71 -21.682 14.830 7.933 1.00 51.50 H new ATOM 0 HD3 LYS A 71 -22.112 15.723 9.378 1.00 51.50 H new ATOM 0 HE2 LYS A 71 -21.969 12.686 9.234 1.00 1.44 H new ATOM 0 HE3 LYS A 71 -20.647 13.706 9.769 1.00 1.44 H new ATOM 0 HZ1 LYS A 71 -21.513 13.338 11.760 1.00 15.13 H new ATOM 0 HZ2 LYS A 71 -22.632 14.547 11.350 1.00 15.13 H new ATOM 0 HZ3 LYS A 71 -23.042 12.911 11.157 1.00 15.13 H new ATOM 336 N GLU A 72 -26.653 16.176 11.236 1.00 15.52 N ATOM 337 CA GLU A 72 -27.436 16.613 12.329 1.00 32.44 C ATOM 338 C GLU A 72 -27.224 18.103 12.532 1.00 13.20 C ATOM 339 O GLU A 72 -28.165 18.878 12.511 1.00 62.54 O ATOM 340 CB GLU A 72 -27.066 15.832 13.584 1.00 40.23 C ATOM 341 CG GLU A 72 -27.919 16.165 14.772 1.00 13.43 C ATOM 342 CD GLU A 72 -29.380 15.867 14.530 1.00 5.01 C ATOM 343 OE1 GLU A 72 -29.772 14.699 14.600 1.00 31.23 O1- ATOM 344 OE2 GLU A 72 -30.166 16.802 14.250 1.00 15.42 O ATOM 0 H GLU A 72 -25.754 16.649 11.143 1.00 15.52 H new ATOM 0 HA GLU A 72 -28.491 16.433 12.122 1.00 32.44 H new ATOM 0 HB2 GLU A 72 -27.149 14.765 13.376 1.00 40.23 H new ATOM 0 HB3 GLU A 72 -26.023 16.029 13.830 1.00 40.23 H new ATOM 0 HG2 GLU A 72 -27.573 15.597 15.636 1.00 13.43 H new ATOM 0 HG3 GLU A 72 -27.801 17.221 15.017 1.00 13.43 H new ATOM 351 N LYS A 73 -25.977 18.504 12.666 1.00 34.22 N ATOM 352 CA LYS A 73 -25.665 19.908 12.885 1.00 73.24 C ATOM 353 C LYS A 73 -25.209 20.553 11.589 1.00 61.25 C ATOM 354 O LYS A 73 -24.629 21.644 11.578 1.00 22.42 O ATOM 355 CB LYS A 73 -24.606 20.074 13.978 1.00 52.44 C ATOM 356 CG LYS A 73 -23.242 19.472 13.663 1.00 33.01 C ATOM 357 CD LYS A 73 -22.246 19.792 14.763 1.00 61.13 C ATOM 358 CE LYS A 73 -22.074 21.298 14.924 1.00 43.34 C ATOM 359 NZ LYS A 73 -21.494 21.928 13.716 1.00 0.23 N1+ ATOM 0 H LYS A 73 -25.166 17.886 12.628 1.00 34.22 H new ATOM 0 HA LYS A 73 -26.571 20.411 13.223 1.00 73.24 H new ATOM 0 HB2 LYS A 73 -24.478 21.138 14.177 1.00 52.44 H new ATOM 0 HB3 LYS A 73 -24.981 19.621 14.896 1.00 52.44 H new ATOM 0 HG2 LYS A 73 -23.333 18.392 13.551 1.00 33.01 H new ATOM 0 HG3 LYS A 73 -22.878 19.861 12.712 1.00 33.01 H new ATOM 0 HD2 LYS A 73 -22.586 19.359 15.704 1.00 61.13 H new ATOM 0 HD3 LYS A 73 -21.284 19.335 14.531 1.00 61.13 H new ATOM 0 HE2 LYS A 73 -23.042 21.751 15.139 1.00 43.34 H new ATOM 0 HE3 LYS A 73 -21.431 21.499 15.781 1.00 43.34 H new ATOM 0 HZ1 LYS A 73 -21.254 22.919 13.922 1.00 0.23 H new ATOM 0 HZ2 LYS A 73 -20.634 21.415 13.436 1.00 0.23 H new ATOM 0 HZ3 LYS A 73 -22.186 21.894 12.940 1.00 0.23 H new ATOM 373 N GLY A 74 -25.495 19.884 10.516 1.00 1.04 N ATOM 374 CA GLY A 74 -25.150 20.349 9.221 1.00 10.11 C ATOM 375 C GLY A 74 -26.174 19.888 8.244 1.00 25.12 C ATOM 376 O GLY A 74 -26.311 18.685 8.012 1.00 11.43 O ATOM 0 H GLY A 74 -25.982 18.988 10.522 1.00 1.04 H new ATOM 0 HA2 GLY A 74 -25.091 21.437 9.217 1.00 10.11 H new ATOM 0 HA3 GLY A 74 -24.166 19.975 8.938 1.00 10.11 H new ATOM 380 N LEU A 75 -26.952 20.814 7.753 1.00 63.11 N ATOM 381 CA LEU A 75 -27.980 20.526 6.778 1.00 21.10 C ATOM 382 C LEU A 75 -27.714 21.349 5.535 1.00 14.03 C ATOM 383 O LEU A 75 -27.814 20.859 4.415 1.00 73.40 O ATOM 384 CB LEU A 75 -29.409 20.843 7.308 1.00 73.02 C ATOM 385 CG LEU A 75 -29.947 20.054 8.534 1.00 40.21 C ATOM 386 CD1 LEU A 75 -29.835 18.553 8.348 1.00 11.12 C ATOM 387 CD2 LEU A 75 -29.309 20.509 9.842 1.00 40.35 C ATOM 0 H LEU A 75 -26.894 21.798 8.017 1.00 63.11 H new ATOM 0 HA LEU A 75 -27.945 19.459 6.559 1.00 21.10 H new ATOM 0 HB2 LEU A 75 -29.440 21.903 7.559 1.00 73.02 H new ATOM 0 HB3 LEU A 75 -30.107 20.690 6.485 1.00 73.02 H new ATOM 0 HG LEU A 75 -31.010 20.287 8.602 1.00 40.21 H new ATOM 0 HD11 LEU A 75 -30.224 18.047 9.232 1.00 11.12 H new ATOM 0 HD12 LEU A 75 -30.411 18.251 7.474 1.00 11.12 H new ATOM 0 HD13 LEU A 75 -28.789 18.281 8.205 1.00 11.12 H new ATOM 0 HD21 LEU A 75 -29.718 19.927 10.668 1.00 40.35 H new ATOM 0 HD22 LEU A 75 -28.230 20.359 9.792 1.00 40.35 H new ATOM 0 HD23 LEU A 75 -29.522 21.566 10.002 1.00 40.35 H new ATOM 399 N PHE A 76 -27.353 22.601 5.748 1.00 21.14 N ATOM 400 CA PHE A 76 -27.069 23.518 4.676 1.00 74.32 C ATOM 401 C PHE A 76 -25.583 23.824 4.673 1.00 23.52 C ATOM 402 O PHE A 76 -25.136 24.848 5.206 1.00 72.14 O ATOM 403 CB PHE A 76 -27.875 24.820 4.847 1.00 34.34 C ATOM 404 CG PHE A 76 -29.368 24.633 4.866 1.00 72.02 C ATOM 405 CD1 PHE A 76 -30.069 24.435 3.690 1.00 53.40 C ATOM 406 CD2 PHE A 76 -30.069 24.670 6.059 1.00 2.11 C ATOM 407 CE1 PHE A 76 -31.441 24.276 3.703 1.00 75.54 C ATOM 408 CE2 PHE A 76 -31.439 24.509 6.079 1.00 51.40 C ATOM 409 CZ PHE A 76 -32.127 24.312 4.899 1.00 12.54 C ATOM 0 H PHE A 76 -27.250 23.006 6.678 1.00 21.14 H new ATOM 0 HA PHE A 76 -27.357 23.063 3.728 1.00 74.32 H new ATOM 0 HB2 PHE A 76 -27.570 25.301 5.776 1.00 34.34 H new ATOM 0 HB3 PHE A 76 -27.617 25.501 4.036 1.00 34.34 H new ATOM 0 HD1 PHE A 76 -29.537 24.404 2.751 1.00 53.40 H new ATOM 0 HD2 PHE A 76 -29.537 24.827 6.986 1.00 2.11 H new ATOM 0 HE1 PHE A 76 -31.976 24.124 2.777 1.00 75.54 H new ATOM 0 HE2 PHE A 76 -31.973 24.537 7.017 1.00 51.40 H new ATOM 0 HZ PHE A 76 -33.200 24.186 4.912 1.00 12.54 H new HETATM 419 N NH2 A 77 -24.816 22.944 4.111 1.00 40.02 N TER 422 NH2 A 77