USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=4 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 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 50:sc= 0.0473 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -3.54! K(o=-3.5!,f=-1.3) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.727 K(o=0.73,f=-0.57) USER MOD Single : A 67 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.3) USER MOD Single : A 68 ASN : amide:sc= 0.984 K(o=0.98,f=-0.0044) USER MOD Single : A 70 LYS NZ :NH3+ -162:sc= -0.0841 (180deg=-0.419) USER MOD Single : A 71 LYS NZ :NH3+ -150:sc= 0.985 (180deg=0.919) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 -17.701 1.814 11.096 1.00 65.20 C HETATM 2 C ACE A 52 -16.423 2.130 10.372 1.00 54.22 C HETATM 3 O ACE A 52 -15.529 2.789 10.921 1.00 51.44 O HETATM 0 H1 ACE A 52 -18.544 2.235 10.547 1.00 65.20 H new HETATM 0 H2 ACE A 52 -17.819 0.733 11.170 1.00 65.20 H new HETATM 0 H3 ACE A 52 -17.668 2.245 12.097 1.00 65.20 H new ATOM 7 N MET A 53 -16.310 1.660 9.143 1.00 51.02 N ATOM 8 CA MET A 53 -15.139 1.935 8.331 1.00 52.23 C ATOM 9 C MET A 53 -15.231 3.325 7.743 1.00 62.24 C ATOM 10 O MET A 53 -15.930 3.551 6.750 1.00 25.13 O ATOM 11 CB MET A 53 -14.936 0.905 7.202 1.00 65.42 C ATOM 12 CG MET A 53 -14.583 -0.507 7.655 1.00 32.41 C ATOM 13 SD MET A 53 -15.915 -1.362 8.522 1.00 3.22 S ATOM 14 CE MET A 53 -15.112 -2.931 8.835 1.00 41.51 C ATOM 0 H MET A 53 -17.017 1.085 8.685 1.00 51.02 H new ATOM 0 HA MET A 53 -14.274 1.863 8.991 1.00 52.23 H new ATOM 0 HB2 MET A 53 -15.849 0.859 6.608 1.00 65.42 H new ATOM 0 HB3 MET A 53 -14.145 1.265 6.544 1.00 65.42 H new ATOM 0 HG2 MET A 53 -14.296 -1.095 6.783 1.00 32.41 H new ATOM 0 HG3 MET A 53 -13.712 -0.460 8.308 1.00 32.41 H new ATOM 0 HE1 MET A 53 -15.797 -3.590 9.369 1.00 41.51 H new ATOM 0 HE2 MET A 53 -14.830 -3.391 7.888 1.00 41.51 H new ATOM 0 HE3 MET A 53 -14.220 -2.769 9.439 1.00 41.51 H new ATOM 24 N THR A 54 -14.580 4.256 8.374 1.00 22.21 N ATOM 25 CA THR A 54 -14.574 5.602 7.933 1.00 31.52 C ATOM 26 C THR A 54 -13.542 5.808 6.830 1.00 43.44 C ATOM 27 O THR A 54 -12.367 6.109 7.084 1.00 24.14 O ATOM 28 CB THR A 54 -14.347 6.564 9.117 1.00 51.42 C ATOM 29 OG1 THR A 54 -13.317 6.030 9.973 1.00 35.12 O ATOM 30 CG2 THR A 54 -15.629 6.748 9.915 1.00 10.10 C ATOM 0 H THR A 54 -14.034 4.091 9.219 1.00 22.21 H new ATOM 0 HA THR A 54 -15.552 5.830 7.509 1.00 31.52 H new ATOM 0 HB THR A 54 -14.041 7.535 8.727 1.00 51.42 H new ATOM 0 HG1 THR A 54 -12.535 5.790 9.433 1.00 35.12 H new ATOM 0 HG21 THR A 54 -15.446 7.430 10.745 1.00 10.10 H new ATOM 0 HG22 THR A 54 -16.403 7.162 9.269 1.00 10.10 H new ATOM 0 HG23 THR A 54 -15.957 5.784 10.303 1.00 10.10 H new ATOM 38 N ARG A 55 -13.961 5.546 5.622 1.00 12.30 N ATOM 39 CA ARG A 55 -13.123 5.728 4.477 1.00 21.14 C ATOM 40 C ARG A 55 -13.306 7.122 3.979 1.00 1.02 C ATOM 41 O ARG A 55 -12.365 7.911 3.913 1.00 61.04 O ATOM 42 CB ARG A 55 -13.475 4.735 3.393 1.00 55.34 C ATOM 43 CG ARG A 55 -13.160 3.313 3.762 1.00 51.24 C ATOM 44 CD ARG A 55 -13.459 2.390 2.619 1.00 52.12 C ATOM 45 NE ARG A 55 -12.722 2.759 1.400 1.00 35.14 N ATOM 46 CZ ARG A 55 -12.078 1.901 0.597 1.00 31.01 C ATOM 47 NH1 ARG A 55 -12.164 0.588 0.811 1.00 63.51 N1+ ATOM 48 NH2 ARG A 55 -11.389 2.361 -0.450 1.00 11.12 N ATOM 0 H ARG A 55 -14.896 5.200 5.407 1.00 12.30 H new ATOM 0 HA ARG A 55 -12.082 5.562 4.754 1.00 21.14 H new ATOM 0 HB2 ARG A 55 -14.538 4.817 3.167 1.00 55.34 H new ATOM 0 HB3 ARG A 55 -12.934 4.995 2.483 1.00 55.34 H new ATOM 0 HG2 ARG A 55 -12.109 3.228 4.039 1.00 51.24 H new ATOM 0 HG3 ARG A 55 -13.744 3.021 4.634 1.00 51.24 H new ATOM 0 HD2 ARG A 55 -13.202 1.369 2.902 1.00 52.12 H new ATOM 0 HD3 ARG A 55 -14.529 2.404 2.413 1.00 52.12 H new ATOM 0 HE ARG A 55 -12.700 3.747 1.146 1.00 35.14 H new ATOM 0 HH11 ARG A 55 -12.721 0.233 1.588 1.00 63.51 H new ATOM 0 HH12 ARG A 55 -11.672 -0.062 0.198 1.00 63.51 H new ATOM 0 HH21 ARG A 55 -11.354 3.363 -0.637 1.00 11.12 H new ATOM 0 HH22 ARG A 55 -10.898 1.710 -1.063 1.00 11.12 H new ATOM 62 N SER A 56 -14.526 7.444 3.684 1.00 53.43 N ATOM 63 CA SER A 56 -14.877 8.748 3.265 1.00 50.14 C ATOM 64 C SER A 56 -15.286 9.519 4.514 1.00 13.11 C ATOM 65 O SER A 56 -16.473 9.682 4.805 1.00 40.01 O ATOM 66 CB SER A 56 -16.029 8.672 2.259 1.00 44.52 C ATOM 67 OG SER A 56 -15.740 7.710 1.240 1.00 63.23 O ATOM 0 H SER A 56 -15.311 6.794 3.731 1.00 53.43 H new ATOM 0 HA SER A 56 -14.045 9.250 2.771 1.00 50.14 H new ATOM 0 HB2 SER A 56 -16.951 8.401 2.773 1.00 44.52 H new ATOM 0 HB3 SER A 56 -16.191 9.651 1.808 1.00 44.52 H new ATOM 0 HG SER A 56 -16.486 7.671 0.606 1.00 63.23 H new ATOM 73 N ALA A 57 -14.298 9.860 5.318 1.00 43.42 N ATOM 74 CA ALA A 57 -14.545 10.573 6.543 1.00 11.50 C ATOM 75 C ALA A 57 -14.850 12.008 6.239 1.00 42.22 C ATOM 76 O ALA A 57 -14.266 12.589 5.313 1.00 63.24 O ATOM 77 CB ALA A 57 -13.377 10.458 7.493 1.00 34.32 C ATOM 0 H ALA A 57 -13.316 9.651 5.139 1.00 43.42 H new ATOM 0 HA ALA A 57 -15.407 10.124 7.037 1.00 11.50 H new ATOM 0 HB1 ALA A 57 -13.597 11.008 8.408 1.00 34.32 H new ATOM 0 HB2 ALA A 57 -13.205 9.409 7.733 1.00 34.32 H new ATOM 0 HB3 ALA A 57 -12.485 10.874 7.025 1.00 34.32 H new ATOM 83 N PHE A 58 -15.721 12.572 7.039 1.00 42.11 N ATOM 84 CA PHE A 58 -16.258 13.912 6.867 1.00 24.20 C ATOM 85 C PHE A 58 -15.167 14.980 6.694 1.00 64.01 C ATOM 86 O PHE A 58 -15.254 15.825 5.800 1.00 34.04 O ATOM 87 CB PHE A 58 -17.162 14.239 8.063 1.00 42.45 C ATOM 88 CG PHE A 58 -17.843 15.570 7.994 1.00 52.32 C ATOM 89 CD1 PHE A 58 -18.996 15.729 7.252 1.00 43.44 C ATOM 90 CD2 PHE A 58 -17.331 16.655 8.675 1.00 61.42 C ATOM 91 CE1 PHE A 58 -19.625 16.949 7.188 1.00 14.25 C ATOM 92 CE2 PHE A 58 -17.951 17.878 8.617 1.00 22.14 C ATOM 93 CZ PHE A 58 -19.100 18.025 7.872 1.00 62.23 C ATOM 0 H PHE A 58 -16.094 12.097 7.861 1.00 42.11 H new ATOM 0 HA PHE A 58 -16.835 13.928 5.943 1.00 24.20 H new ATOM 0 HB2 PHE A 58 -17.922 13.462 8.148 1.00 42.45 H new ATOM 0 HB3 PHE A 58 -16.564 14.200 8.973 1.00 42.45 H new ATOM 0 HD1 PHE A 58 -19.408 14.886 6.717 1.00 43.44 H new ATOM 0 HD2 PHE A 58 -16.431 16.541 9.261 1.00 61.42 H new ATOM 0 HE1 PHE A 58 -20.526 17.065 6.605 1.00 14.25 H new ATOM 0 HE2 PHE A 58 -17.540 18.721 9.153 1.00 22.14 H new ATOM 0 HZ PHE A 58 -19.591 18.986 7.823 1.00 62.23 H new ATOM 103 N ALA A 59 -14.123 14.906 7.496 1.00 14.34 N ATOM 104 CA ALA A 59 -13.067 15.913 7.463 1.00 45.44 C ATOM 105 C ALA A 59 -12.121 15.751 6.272 1.00 61.42 C ATOM 106 O ALA A 59 -11.199 16.539 6.099 1.00 45.44 O ATOM 107 CB ALA A 59 -12.290 15.929 8.765 1.00 12.35 C ATOM 0 H ALA A 59 -13.978 14.163 8.179 1.00 14.34 H new ATOM 0 HA ALA A 59 -13.566 16.874 7.337 1.00 45.44 H new ATOM 0 HB1 ALA A 59 -11.509 16.688 8.714 1.00 12.35 H new ATOM 0 HB2 ALA A 59 -12.966 16.158 9.589 1.00 12.35 H new ATOM 0 HB3 ALA A 59 -11.836 14.952 8.930 1.00 12.35 H new ATOM 113 N ASN A 60 -12.349 14.747 5.448 1.00 1.10 N ATOM 114 CA ASN A 60 -11.514 14.540 4.269 1.00 30.13 C ATOM 115 C ASN A 60 -12.270 14.928 3.032 1.00 20.23 C ATOM 116 O ASN A 60 -11.758 14.841 1.904 1.00 12.45 O ATOM 117 CB ASN A 60 -11.043 13.087 4.132 1.00 44.43 C ATOM 118 CG ASN A 60 -10.191 12.620 5.242 1.00 13.30 C ATOM 119 OD1 ASN A 60 -8.979 12.858 5.293 1.00 42.44 O ATOM 120 ND2 ASN A 60 -10.797 11.901 6.093 1.00 62.01 N ATOM 0 H ASN A 60 -13.097 14.064 5.567 1.00 1.10 H new ATOM 0 HA ASN A 60 -10.631 15.168 4.390 1.00 30.13 H new ATOM 0 HB2 ASN A 60 -11.917 12.439 4.062 1.00 44.43 H new ATOM 0 HB3 ASN A 60 -10.492 12.982 3.197 1.00 44.43 H new ATOM 0 HD21 ASN A 60 -10.282 11.486 6.869 1.00 62.01 H new ATOM 0 HD22 ASN A 60 -11.800 11.738 6.001 1.00 62.01 H new ATOM 127 N LEU A 61 -13.473 15.368 3.233 1.00 13.41 N ATOM 128 CA LEU A 61 -14.338 15.719 2.145 1.00 20.12 C ATOM 129 C LEU A 61 -14.254 17.210 1.882 1.00 31.21 C ATOM 130 O LEU A 61 -13.997 17.996 2.811 1.00 75.52 O ATOM 131 CB LEU A 61 -15.778 15.346 2.482 1.00 41.25 C ATOM 132 CG LEU A 61 -16.016 13.913 2.958 1.00 63.02 C ATOM 133 CD1 LEU A 61 -17.475 13.708 3.279 1.00 34.12 C ATOM 134 CD2 LEU A 61 -15.549 12.900 1.924 1.00 24.32 C ATOM 0 H LEU A 61 -13.886 15.495 4.157 1.00 13.41 H new ATOM 0 HA LEU A 61 -14.023 15.174 1.255 1.00 20.12 H new ATOM 0 HB2 LEU A 61 -16.135 16.026 3.255 1.00 41.25 H new ATOM 0 HB3 LEU A 61 -16.391 15.518 1.598 1.00 41.25 H new ATOM 0 HG LEU A 61 -15.429 13.755 3.863 1.00 63.02 H new ATOM 0 HD11 LEU A 61 -17.633 12.684 3.617 1.00 34.12 H new ATOM 0 HD12 LEU A 61 -17.775 14.400 4.066 1.00 34.12 H new ATOM 0 HD13 LEU A 61 -18.073 13.892 2.387 1.00 34.12 H new ATOM 0 HD21 LEU A 61 -15.733 11.891 2.294 1.00 24.32 H new ATOM 0 HD22 LEU A 61 -16.097 13.051 0.994 1.00 24.32 H new ATOM 0 HD23 LEU A 61 -14.482 13.031 1.742 1.00 24.32 H new ATOM 146 N PRO A 62 -14.454 17.617 0.620 1.00 64.14 N ATOM 147 CA PRO A 62 -14.463 19.014 0.227 1.00 22.21 C ATOM 148 C PRO A 62 -15.688 19.727 0.796 1.00 35.45 C ATOM 149 O PRO A 62 -16.626 19.074 1.291 1.00 1.13 O ATOM 150 CB PRO A 62 -14.538 18.957 -1.306 1.00 42.33 C ATOM 151 CG PRO A 62 -15.089 17.626 -1.619 1.00 31.23 C ATOM 152 CD PRO A 62 -14.689 16.725 -0.509 1.00 51.34 C ATOM 0 HA PRO A 62 -13.594 19.562 0.592 1.00 22.21 H new ATOM 0 HB2 PRO A 62 -15.176 19.749 -1.698 1.00 42.33 H new ATOM 0 HB3 PRO A 62 -13.553 19.090 -1.753 1.00 42.33 H new ATOM 0 HG2 PRO A 62 -16.174 17.669 -1.711 1.00 31.23 H new ATOM 0 HG3 PRO A 62 -14.703 17.262 -2.571 1.00 31.23 H new ATOM 0 HD2 PRO A 62 -15.471 16.000 -0.285 1.00 51.34 H new ATOM 0 HD3 PRO A 62 -13.792 16.159 -0.761 1.00 51.34 H new ATOM 160 N LEU A 63 -15.717 21.031 0.659 1.00 50.10 N ATOM 161 CA LEU A 63 -16.770 21.857 1.240 1.00 71.31 C ATOM 162 C LEU A 63 -18.117 21.517 0.668 1.00 60.31 C ATOM 163 O LEU A 63 -19.093 21.426 1.391 1.00 4.51 O ATOM 164 CB LEU A 63 -16.498 23.371 1.080 1.00 33.25 C ATOM 165 CG LEU A 63 -15.419 24.007 1.980 1.00 23.31 C ATOM 166 CD1 LEU A 63 -15.709 23.745 3.446 1.00 20.23 C ATOM 167 CD2 LEU A 63 -14.021 23.551 1.606 1.00 71.12 C ATOM 0 H LEU A 63 -15.014 21.559 0.142 1.00 50.10 H new ATOM 0 HA LEU A 63 -16.771 21.632 2.306 1.00 71.31 H new ATOM 0 HB2 LEU A 63 -16.219 23.553 0.042 1.00 33.25 H new ATOM 0 HB3 LEU A 63 -17.435 23.900 1.255 1.00 33.25 H new ATOM 0 HG LEU A 63 -15.456 25.084 1.814 1.00 23.31 H new ATOM 0 HD11 LEU A 63 -14.933 24.204 4.058 1.00 20.23 H new ATOM 0 HD12 LEU A 63 -16.677 24.172 3.707 1.00 20.23 H new ATOM 0 HD13 LEU A 63 -15.725 22.670 3.627 1.00 20.23 H new ATOM 0 HD21 LEU A 63 -13.295 24.025 2.267 1.00 71.12 H new ATOM 0 HD22 LEU A 63 -13.952 22.468 1.708 1.00 71.12 H new ATOM 0 HD23 LEU A 63 -13.810 23.832 0.574 1.00 71.12 H new ATOM 179 N TRP A 64 -18.158 21.266 -0.618 1.00 62.13 N ATOM 180 CA TRP A 64 -19.410 20.971 -1.285 1.00 44.20 C ATOM 181 C TRP A 64 -20.014 19.632 -0.828 1.00 53.11 C ATOM 182 O TRP A 64 -21.228 19.464 -0.820 1.00 54.20 O ATOM 183 CB TRP A 64 -19.276 21.074 -2.810 1.00 71.21 C ATOM 184 CG TRP A 64 -18.229 20.191 -3.411 1.00 72.41 C ATOM 185 CD1 TRP A 64 -16.930 20.510 -3.670 1.00 34.31 C ATOM 186 CD2 TRP A 64 -18.403 18.846 -3.833 1.00 11.14 C ATOM 187 NE1 TRP A 64 -16.294 19.444 -4.238 1.00 4.43 N ATOM 188 CE2 TRP A 64 -17.175 18.404 -4.343 1.00 35.40 C ATOM 189 CE3 TRP A 64 -19.484 17.978 -3.822 1.00 75.41 C ATOM 190 CZ2 TRP A 64 -16.996 17.126 -4.846 1.00 4.42 C ATOM 191 CZ3 TRP A 64 -19.319 16.711 -4.321 1.00 42.42 C ATOM 192 CH2 TRP A 64 -18.079 16.288 -4.827 1.00 42.32 C ATOM 0 H TRP A 64 -17.340 21.259 -1.227 1.00 62.13 H new ATOM 0 HA TRP A 64 -20.124 21.737 -0.983 1.00 44.20 H new ATOM 0 HB2 TRP A 64 -20.238 20.832 -3.262 1.00 71.21 H new ATOM 0 HB3 TRP A 64 -19.052 22.108 -3.072 1.00 71.21 H new ATOM 0 HD1 TRP A 64 -16.472 21.464 -3.457 1.00 34.31 H new ATOM 0 HE1 TRP A 64 -15.319 19.426 -4.536 1.00 4.43 H new ATOM 0 HE3 TRP A 64 -20.439 18.294 -3.428 1.00 75.41 H new ATOM 0 HZ2 TRP A 64 -16.042 16.804 -5.237 1.00 4.42 H new ATOM 0 HZ3 TRP A 64 -20.156 16.028 -4.325 1.00 42.42 H new ATOM 0 HH2 TRP A 64 -17.978 15.283 -5.208 1.00 42.32 H new ATOM 203 N LYS A 65 -19.169 18.699 -0.405 1.00 64.02 N ATOM 204 CA LYS A 65 -19.662 17.439 0.124 1.00 71.32 C ATOM 205 C LYS A 65 -20.226 17.650 1.498 1.00 60.55 C ATOM 206 O LYS A 65 -21.273 17.117 1.841 1.00 44.24 O ATOM 207 CB LYS A 65 -18.593 16.370 0.162 1.00 34.14 C ATOM 208 CG LYS A 65 -18.249 15.811 -1.190 1.00 14.10 C ATOM 209 CD LYS A 65 -17.395 14.594 -1.039 1.00 10.13 C ATOM 210 CE LYS A 65 -17.099 13.918 -2.362 1.00 63.14 C ATOM 211 NZ LYS A 65 -16.276 12.707 -2.180 1.00 21.34 N1+ ATOM 0 H LYS A 65 -18.153 18.791 -0.418 1.00 64.02 H new ATOM 0 HA LYS A 65 -20.444 17.088 -0.549 1.00 71.32 H new ATOM 0 HB2 LYS A 65 -17.692 16.786 0.613 1.00 34.14 H new ATOM 0 HB3 LYS A 65 -18.927 15.557 0.807 1.00 34.14 H new ATOM 0 HG2 LYS A 65 -19.161 15.560 -1.731 1.00 14.10 H new ATOM 0 HG3 LYS A 65 -17.724 16.562 -1.780 1.00 14.10 H new ATOM 0 HD2 LYS A 65 -16.456 14.871 -0.560 1.00 10.13 H new ATOM 0 HD3 LYS A 65 -17.893 13.885 -0.377 1.00 10.13 H new ATOM 0 HE2 LYS A 65 -18.035 13.652 -2.853 1.00 63.14 H new ATOM 0 HE3 LYS A 65 -16.581 14.616 -3.020 1.00 63.14 H new ATOM 0 HZ1 LYS A 65 -16.092 12.270 -3.106 1.00 21.34 H new ATOM 0 HZ2 LYS A 65 -15.373 12.965 -1.734 1.00 21.34 H new ATOM 0 HZ3 LYS A 65 -16.782 12.032 -1.572 1.00 21.34 H new ATOM 225 N GLN A 66 -19.559 18.505 2.253 1.00 61.43 N ATOM 226 CA GLN A 66 -19.968 18.836 3.614 1.00 33.45 C ATOM 227 C GLN A 66 -21.279 19.607 3.604 1.00 34.22 C ATOM 228 O GLN A 66 -22.053 19.551 4.541 1.00 62.21 O ATOM 229 CB GLN A 66 -18.891 19.650 4.316 1.00 43.03 C ATOM 230 CG GLN A 66 -17.580 18.911 4.504 1.00 44.42 C ATOM 231 CD GLN A 66 -16.532 19.763 5.180 1.00 31.03 C ATOM 232 OE1 GLN A 66 -16.846 20.655 5.977 1.00 54.42 O ATOM 233 NE2 GLN A 66 -15.290 19.508 4.874 1.00 75.43 N ATOM 0 H GLN A 66 -18.718 18.992 1.943 1.00 61.43 H new ATOM 0 HA GLN A 66 -20.112 17.904 4.161 1.00 33.45 H new ATOM 0 HB2 GLN A 66 -18.705 20.558 3.742 1.00 43.03 H new ATOM 0 HB3 GLN A 66 -19.264 19.961 5.292 1.00 43.03 H new ATOM 0 HG2 GLN A 66 -17.754 18.014 5.098 1.00 44.42 H new ATOM 0 HG3 GLN A 66 -17.208 18.584 3.533 1.00 44.42 H new ATOM 0 HE21 GLN A 66 -15.070 18.764 4.212 1.00 75.43 H new ATOM 0 HE22 GLN A 66 -14.538 20.053 5.297 1.00 75.43 H new ATOM 242 N GLN A 67 -21.526 20.307 2.522 1.00 63.40 N ATOM 243 CA GLN A 67 -22.762 21.053 2.348 1.00 50.01 C ATOM 244 C GLN A 67 -23.925 20.127 1.996 1.00 24.53 C ATOM 245 O GLN A 67 -25.083 20.523 2.043 1.00 72.20 O ATOM 246 CB GLN A 67 -22.576 22.139 1.299 1.00 73.21 C ATOM 247 CG GLN A 67 -21.579 23.195 1.733 1.00 43.01 C ATOM 248 CD GLN A 67 -21.211 24.162 0.643 1.00 32.21 C ATOM 249 OE1 GLN A 67 -22.004 24.451 -0.253 1.00 23.43 O ATOM 250 NE2 GLN A 67 -20.012 24.674 0.709 1.00 41.21 N ATOM 0 H GLN A 67 -20.881 20.379 1.735 1.00 63.40 H new ATOM 0 HA GLN A 67 -23.012 21.532 3.295 1.00 50.01 H new ATOM 0 HB2 GLN A 67 -22.239 21.686 0.367 1.00 73.21 H new ATOM 0 HB3 GLN A 67 -23.537 22.612 1.095 1.00 73.21 H new ATOM 0 HG2 GLN A 67 -21.994 23.750 2.574 1.00 43.01 H new ATOM 0 HG3 GLN A 67 -20.675 22.703 2.091 1.00 43.01 H new ATOM 0 HE21 GLN A 67 -19.385 24.408 1.468 1.00 41.21 H new ATOM 0 HE22 GLN A 67 -19.702 25.340 0.001 1.00 41.21 H new ATOM 259 N ASN A 68 -23.610 18.893 1.664 1.00 40.22 N ATOM 260 CA ASN A 68 -24.630 17.885 1.379 1.00 13.01 C ATOM 261 C ASN A 68 -24.779 16.954 2.561 1.00 5.43 C ATOM 262 O ASN A 68 -25.520 15.967 2.510 1.00 40.33 O ATOM 263 CB ASN A 68 -24.311 17.065 0.110 1.00 44.12 C ATOM 264 CG ASN A 68 -24.609 17.784 -1.198 1.00 64.01 C ATOM 265 OD1 ASN A 68 -25.730 17.712 -1.714 1.00 14.12 O ATOM 266 ND2 ASN A 68 -23.630 18.438 -1.772 1.00 1.24 N ATOM 0 H ASN A 68 -22.651 18.554 1.582 1.00 40.22 H new ATOM 0 HA ASN A 68 -25.565 18.416 1.199 1.00 13.01 H new ATOM 0 HB2 ASN A 68 -23.257 16.790 0.126 1.00 44.12 H new ATOM 0 HB3 ASN A 68 -24.883 16.138 0.139 1.00 44.12 H new ATOM 0 HD21 ASN A 68 -23.783 18.904 -2.667 1.00 1.24 H new ATOM 0 HD22 ASN A 68 -22.714 18.482 -1.324 1.00 1.24 H new ATOM 273 N LEU A 69 -24.080 17.272 3.623 1.00 12.12 N ATOM 274 CA LEU A 69 -24.074 16.464 4.818 1.00 10.04 C ATOM 275 C LEU A 69 -24.316 17.339 6.033 1.00 61.12 C ATOM 276 O LEU A 69 -24.184 18.573 5.967 1.00 23.31 O ATOM 277 CB LEU A 69 -22.720 15.744 4.981 1.00 30.23 C ATOM 278 CG LEU A 69 -22.305 14.764 3.871 1.00 73.54 C ATOM 279 CD1 LEU A 69 -20.922 14.220 4.149 1.00 51.41 C ATOM 280 CD2 LEU A 69 -23.296 13.616 3.752 1.00 51.34 C ATOM 0 H LEU A 69 -23.495 18.105 3.683 1.00 12.12 H new ATOM 0 HA LEU A 69 -24.866 15.721 4.731 1.00 10.04 H new ATOM 0 HB2 LEU A 69 -21.943 16.503 5.069 1.00 30.23 H new ATOM 0 HB3 LEU A 69 -22.740 15.197 5.924 1.00 30.23 H new ATOM 0 HG LEU A 69 -22.297 15.308 2.927 1.00 73.54 H new ATOM 0 HD11 LEU A 69 -20.638 13.527 3.357 1.00 51.41 H new ATOM 0 HD12 LEU A 69 -20.208 15.043 4.185 1.00 51.41 H new ATOM 0 HD13 LEU A 69 -20.922 13.697 5.106 1.00 51.41 H new ATOM 0 HD21 LEU A 69 -22.976 12.940 2.959 1.00 51.34 H new ATOM 0 HD22 LEU A 69 -23.339 13.073 4.696 1.00 51.34 H new ATOM 0 HD23 LEU A 69 -24.284 14.011 3.515 1.00 51.34 H new ATOM 292 N LYS A 70 -24.682 16.722 7.123 1.00 54.14 N ATOM 293 CA LYS A 70 -24.851 17.428 8.362 1.00 75.12 C ATOM 294 C LYS A 70 -23.508 17.478 9.054 1.00 33.31 C ATOM 295 O LYS A 70 -22.777 16.479 9.070 1.00 74.30 O ATOM 296 CB LYS A 70 -25.889 16.772 9.315 1.00 44.30 C ATOM 297 CG LYS A 70 -27.402 16.970 9.014 1.00 40.31 C ATOM 298 CD LYS A 70 -28.009 16.012 7.975 1.00 63.32 C ATOM 299 CE LYS A 70 -27.681 16.370 6.538 1.00 12.50 C ATOM 300 NZ LYS A 70 -28.153 17.718 6.172 1.00 55.54 N1+ ATOM 0 H LYS A 70 -24.870 15.721 7.177 1.00 54.14 H new ATOM 0 HA LYS A 70 -25.233 18.422 8.127 1.00 75.12 H new ATOM 0 HB2 LYS A 70 -25.692 15.700 9.332 1.00 44.30 H new ATOM 0 HB3 LYS A 70 -25.699 17.147 10.321 1.00 44.30 H new ATOM 0 HG2 LYS A 70 -27.956 16.862 9.947 1.00 40.31 H new ATOM 0 HG3 LYS A 70 -27.554 17.993 8.669 1.00 40.31 H new ATOM 0 HD2 LYS A 70 -27.654 15.002 8.177 1.00 63.32 H new ATOM 0 HD3 LYS A 70 -29.092 15.999 8.097 1.00 63.32 H new ATOM 0 HE2 LYS A 70 -26.603 16.313 6.389 1.00 12.50 H new ATOM 0 HE3 LYS A 70 -28.134 15.636 5.871 1.00 12.50 H new ATOM 0 HZ1 LYS A 70 -28.188 17.804 5.136 1.00 55.54 H new ATOM 0 HZ2 LYS A 70 -29.104 17.871 6.564 1.00 55.54 H new ATOM 0 HZ3 LYS A 70 -27.501 18.431 6.557 1.00 55.54 H new ATOM 314 N LYS A 71 -23.171 18.614 9.596 1.00 61.41 N ATOM 315 CA LYS A 71 -21.921 18.769 10.302 1.00 4.22 C ATOM 316 C LYS A 71 -22.032 18.151 11.679 1.00 5.44 C ATOM 317 O LYS A 71 -21.423 17.102 11.946 1.00 53.44 O ATOM 318 CB LYS A 71 -21.504 20.256 10.392 1.00 63.23 C ATOM 319 CG LYS A 71 -20.711 20.810 9.188 1.00 74.41 C ATOM 320 CD LYS A 71 -21.418 20.656 7.838 1.00 23.10 C ATOM 321 CE LYS A 71 -22.709 21.444 7.754 1.00 1.42 C ATOM 322 NZ LYS A 71 -23.341 21.300 6.430 1.00 21.22 N1+ ATOM 0 H LYS A 71 -23.747 19.455 9.564 1.00 61.41 H new ATOM 0 HA LYS A 71 -21.141 18.250 9.744 1.00 4.22 H new ATOM 0 HB2 LYS A 71 -22.404 20.858 10.517 1.00 63.23 H new ATOM 0 HB3 LYS A 71 -20.902 20.391 11.291 1.00 63.23 H new ATOM 0 HG2 LYS A 71 -20.507 21.867 9.359 1.00 74.41 H new ATOM 0 HG3 LYS A 71 -19.747 20.303 9.139 1.00 74.41 H new ATOM 0 HD2 LYS A 71 -20.747 20.982 7.043 1.00 23.10 H new ATOM 0 HD3 LYS A 71 -21.630 19.601 7.663 1.00 23.10 H new ATOM 0 HE2 LYS A 71 -23.397 21.101 8.527 1.00 1.42 H new ATOM 0 HE3 LYS A 71 -22.508 22.497 7.950 1.00 1.42 H new ATOM 0 HZ1 LYS A 71 -23.876 22.163 6.205 1.00 21.22 H new ATOM 0 HZ2 LYS A 71 -22.607 21.150 5.709 1.00 21.22 H new ATOM 0 HZ3 LYS A 71 -23.987 20.485 6.441 1.00 21.22 H new ATOM 336 N GLU A 72 -22.862 18.778 12.512 1.00 0.30 N ATOM 337 CA GLU A 72 -23.116 18.391 13.890 1.00 3.22 C ATOM 338 C GLU A 72 -21.829 18.002 14.627 1.00 23.32 C ATOM 339 O GLU A 72 -21.554 16.822 14.914 1.00 53.12 O ATOM 340 CB GLU A 72 -24.214 17.337 13.993 1.00 11.03 C ATOM 341 CG GLU A 72 -24.640 17.055 15.408 1.00 65.22 C ATOM 342 CD GLU A 72 -25.790 16.114 15.487 1.00 75.00 C ATOM 343 OE1 GLU A 72 -25.595 14.911 15.255 1.00 0.32 O1- ATOM 344 OE2 GLU A 72 -26.926 16.559 15.775 1.00 43.44 O ATOM 0 H GLU A 72 -23.394 19.601 12.230 1.00 0.30 H new ATOM 0 HA GLU A 72 -23.498 19.271 14.408 1.00 3.22 H new ATOM 0 HB2 GLU A 72 -25.080 17.668 13.420 1.00 11.03 H new ATOM 0 HB3 GLU A 72 -23.863 16.412 13.536 1.00 11.03 H new ATOM 0 HG2 GLU A 72 -23.797 16.639 15.960 1.00 65.22 H new ATOM 0 HG3 GLU A 72 -24.909 17.992 15.895 1.00 65.22 H new ATOM 351 N LYS A 73 -21.017 18.997 14.815 1.00 21.32 N ATOM 352 CA LYS A 73 -19.733 18.877 15.462 1.00 2.44 C ATOM 353 C LYS A 73 -19.505 20.048 16.417 1.00 12.50 C ATOM 354 O LYS A 73 -18.643 19.994 17.288 1.00 31.54 O ATOM 355 CB LYS A 73 -18.619 18.807 14.403 1.00 64.32 C ATOM 356 CG LYS A 73 -18.703 19.909 13.348 1.00 22.14 C ATOM 357 CD LYS A 73 -17.561 19.851 12.352 1.00 54.33 C ATOM 358 CE LYS A 73 -16.232 20.153 13.015 1.00 31.04 C ATOM 359 NZ LYS A 73 -15.131 20.153 12.047 1.00 62.23 N1+ ATOM 0 H LYS A 73 -21.231 19.948 14.515 1.00 21.32 H new ATOM 0 HA LYS A 73 -19.714 17.958 16.047 1.00 2.44 H new ATOM 0 HB2 LYS A 73 -17.652 18.867 14.902 1.00 64.32 H new ATOM 0 HB3 LYS A 73 -18.662 17.837 13.907 1.00 64.32 H new ATOM 0 HG2 LYS A 73 -19.650 19.825 12.815 1.00 22.14 H new ATOM 0 HG3 LYS A 73 -18.700 20.881 13.842 1.00 22.14 H new ATOM 0 HD2 LYS A 73 -17.525 18.862 11.895 1.00 54.33 H new ATOM 0 HD3 LYS A 73 -17.740 20.567 11.549 1.00 54.33 H new ATOM 0 HE2 LYS A 73 -16.283 21.124 13.508 1.00 31.04 H new ATOM 0 HE3 LYS A 73 -16.035 19.412 13.790 1.00 31.04 H new ATOM 0 HZ1 LYS A 73 -14.238 20.363 12.537 1.00 62.23 H new ATOM 0 HZ2 LYS A 73 -15.066 19.219 11.595 1.00 62.23 H new ATOM 0 HZ3 LYS A 73 -15.307 20.877 11.321 1.00 62.23 H new ATOM 373 N GLY A 74 -20.245 21.111 16.221 1.00 41.54 N ATOM 374 CA GLY A 74 -20.181 22.249 17.099 1.00 11.44 C ATOM 375 C GLY A 74 -21.431 22.316 17.897 1.00 74.53 C ATOM 376 O GLY A 74 -21.405 22.238 19.124 1.00 5.44 O ATOM 0 H GLY A 74 -20.906 21.210 15.451 1.00 41.54 H new ATOM 0 HA2 GLY A 74 -19.317 22.167 17.759 1.00 11.44 H new ATOM 0 HA3 GLY A 74 -20.054 23.164 16.520 1.00 11.44 H new ATOM 380 N LEU A 75 -22.521 22.500 17.214 1.00 12.23 N ATOM 381 CA LEU A 75 -23.810 22.365 17.821 1.00 72.44 C ATOM 382 C LEU A 75 -24.310 20.993 17.491 1.00 62.24 C ATOM 383 O LEU A 75 -24.478 20.653 16.319 1.00 22.45 O ATOM 384 CB LEU A 75 -24.822 23.436 17.362 1.00 61.42 C ATOM 385 CG LEU A 75 -24.675 24.855 17.949 1.00 21.11 C ATOM 386 CD1 LEU A 75 -23.383 25.525 17.522 1.00 24.03 C ATOM 387 CD2 LEU A 75 -25.871 25.706 17.569 1.00 52.12 C ATOM 0 H LEU A 75 -22.542 22.747 16.225 1.00 12.23 H new ATOM 0 HA LEU A 75 -23.708 22.511 18.896 1.00 72.44 H new ATOM 0 HB2 LEU A 75 -24.760 23.513 16.277 1.00 61.42 H new ATOM 0 HB3 LEU A 75 -25.823 23.076 17.600 1.00 61.42 H new ATOM 0 HG LEU A 75 -24.637 24.756 19.034 1.00 21.11 H new ATOM 0 HD11 LEU A 75 -23.327 26.521 17.961 1.00 24.03 H new ATOM 0 HD12 LEU A 75 -22.535 24.930 17.862 1.00 24.03 H new ATOM 0 HD13 LEU A 75 -23.357 25.606 16.435 1.00 24.03 H new ATOM 0 HD21 LEU A 75 -25.755 26.705 17.989 1.00 52.12 H new ATOM 0 HD22 LEU A 75 -25.938 25.775 16.483 1.00 52.12 H new ATOM 0 HD23 LEU A 75 -26.781 25.251 17.961 1.00 52.12 H new ATOM 399 N PHE A 76 -24.482 20.195 18.486 1.00 62.24 N ATOM 400 CA PHE A 76 -24.917 18.846 18.298 1.00 52.13 C ATOM 401 C PHE A 76 -26.424 18.771 18.314 1.00 41.04 C ATOM 402 O PHE A 76 -27.038 18.539 19.353 1.00 2.23 O ATOM 403 CB PHE A 76 -24.307 17.923 19.354 1.00 54.14 C ATOM 404 CG PHE A 76 -22.808 17.812 19.275 1.00 43.20 C ATOM 405 CD1 PHE A 76 -22.216 16.877 18.445 1.00 64.24 C ATOM 406 CD2 PHE A 76 -21.995 18.638 20.032 1.00 61.01 C ATOM 407 CE1 PHE A 76 -20.842 16.768 18.373 1.00 73.41 C ATOM 408 CE2 PHE A 76 -20.623 18.534 19.964 1.00 43.03 C ATOM 409 CZ PHE A 76 -20.045 17.597 19.134 1.00 34.24 C ATOM 0 H PHE A 76 -24.326 20.456 19.460 1.00 62.24 H new ATOM 0 HA PHE A 76 -24.570 18.506 17.322 1.00 52.13 H new ATOM 0 HB2 PHE A 76 -24.583 18.287 20.344 1.00 54.14 H new ATOM 0 HB3 PHE A 76 -24.741 16.929 19.248 1.00 54.14 H new ATOM 0 HD1 PHE A 76 -22.836 16.225 17.847 1.00 64.24 H new ATOM 0 HD2 PHE A 76 -22.442 19.373 20.684 1.00 61.01 H new ATOM 0 HE1 PHE A 76 -20.391 16.034 17.721 1.00 73.41 H new ATOM 0 HE2 PHE A 76 -20.001 19.185 20.560 1.00 43.03 H new ATOM 0 HZ PHE A 76 -18.970 17.512 19.080 1.00 34.24 H new HETATM 419 N NH2 A 77 -27.027 18.980 17.184 1.00 54.21 N TER 422 NH2 A 77