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 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.0119 X(o=-0.012,f=-0.017) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.847 K(o=0.85,f=-1.3) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -172:sc= -0.0187 (180deg=-0.0906) USER MOD Single : A 73 LYS NZ :NH3+ -161:sc= -0.0741 (180deg=-0.418) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 -19.731 1.906 -1.938 1.00 25.30 C HETATM 2 C ACE A 52 -18.490 1.957 -1.100 1.00 31.52 C HETATM 3 O ACE A 52 -17.475 1.338 -1.437 1.00 32.10 O HETATM 0 H1 ACE A 52 -20.551 1.494 -1.349 1.00 25.30 H new HETATM 0 H2 ACE A 52 -19.990 2.913 -2.266 1.00 25.30 H new HETATM 0 H3 ACE A 52 -19.556 1.274 -2.809 1.00 25.30 H new ATOM 7 N MET A 53 -18.540 2.708 -0.028 1.00 14.42 N ATOM 8 CA MET A 53 -17.425 2.844 0.884 1.00 14.41 C ATOM 9 C MET A 53 -17.963 3.361 2.204 1.00 31.21 C ATOM 10 O MET A 53 -18.322 4.527 2.311 1.00 11.34 O ATOM 11 CB MET A 53 -16.407 3.841 0.314 1.00 21.13 C ATOM 12 CG MET A 53 -15.107 3.923 1.080 1.00 43.41 C ATOM 13 SD MET A 53 -14.211 2.363 1.055 1.00 22.54 S ATOM 14 CE MET A 53 -12.730 2.829 1.936 1.00 10.03 C ATOM 0 H MET A 53 -19.362 3.248 0.241 1.00 14.42 H new ATOM 0 HA MET A 53 -16.930 1.883 1.025 1.00 14.41 H new ATOM 0 HB2 MET A 53 -16.188 3.566 -0.718 1.00 21.13 H new ATOM 0 HB3 MET A 53 -16.862 4.831 0.291 1.00 21.13 H new ATOM 0 HG2 MET A 53 -14.482 4.707 0.651 1.00 43.41 H new ATOM 0 HG3 MET A 53 -15.312 4.207 2.112 1.00 43.41 H new ATOM 0 HE1 MET A 53 -12.064 1.969 2.008 1.00 10.03 H new ATOM 0 HE2 MET A 53 -12.226 3.634 1.401 1.00 10.03 H new ATOM 0 HE3 MET A 53 -12.994 3.169 2.938 1.00 10.03 H new ATOM 24 N THR A 54 -18.051 2.526 3.197 1.00 54.11 N ATOM 25 CA THR A 54 -18.660 2.958 4.427 1.00 33.12 C ATOM 26 C THR A 54 -17.671 3.352 5.518 1.00 73.42 C ATOM 27 O THR A 54 -17.405 2.581 6.453 1.00 62.43 O ATOM 28 CB THR A 54 -19.733 1.978 4.945 1.00 43.04 C ATOM 29 OG1 THR A 54 -19.232 0.615 4.935 1.00 1.04 O ATOM 30 CG2 THR A 54 -21.000 2.068 4.108 1.00 71.31 C ATOM 0 H THR A 54 -17.718 1.562 3.186 1.00 54.11 H new ATOM 0 HA THR A 54 -19.174 3.881 4.159 1.00 33.12 H new ATOM 0 HB THR A 54 -19.972 2.259 5.971 1.00 43.04 H new ATOM 0 HG1 THR A 54 -19.926 0.009 5.268 1.00 1.04 H new ATOM 0 HG21 THR A 54 -21.741 1.368 4.493 1.00 71.31 H new ATOM 0 HG22 THR A 54 -21.398 3.081 4.158 1.00 71.31 H new ATOM 0 HG23 THR A 54 -20.770 1.820 3.072 1.00 71.31 H new ATOM 38 N ARG A 55 -17.078 4.521 5.337 1.00 40.11 N ATOM 39 CA ARG A 55 -16.198 5.170 6.312 1.00 34.33 C ATOM 40 C ARG A 55 -15.695 6.447 5.678 1.00 71.04 C ATOM 41 O ARG A 55 -14.535 6.541 5.263 1.00 33.12 O ATOM 42 CB ARG A 55 -14.991 4.291 6.749 1.00 54.53 C ATOM 43 CG ARG A 55 -14.523 4.520 8.200 1.00 53.42 C ATOM 44 CD ARG A 55 -14.036 5.939 8.481 1.00 61.15 C ATOM 45 NE ARG A 55 -13.799 6.144 9.915 1.00 3.34 N ATOM 46 CZ ARG A 55 -13.191 7.196 10.483 1.00 62.34 C ATOM 47 NH1 ARG A 55 -12.551 8.104 9.736 1.00 43.44 N1+ ATOM 48 NH2 ARG A 55 -13.167 7.291 11.812 1.00 72.42 N ATOM 0 H ARG A 55 -17.196 5.066 4.483 1.00 40.11 H new ATOM 0 HA ARG A 55 -16.772 5.355 7.220 1.00 34.33 H new ATOM 0 HB2 ARG A 55 -15.260 3.242 6.629 1.00 54.53 H new ATOM 0 HB3 ARG A 55 -14.155 4.484 6.077 1.00 54.53 H new ATOM 0 HG2 ARG A 55 -15.346 4.289 8.877 1.00 53.42 H new ATOM 0 HG3 ARG A 55 -13.719 3.820 8.426 1.00 53.42 H new ATOM 0 HD2 ARG A 55 -13.116 6.127 7.927 1.00 61.15 H new ATOM 0 HD3 ARG A 55 -14.775 6.657 8.125 1.00 61.15 H new ATOM 0 HE ARG A 55 -14.130 5.412 10.543 1.00 3.34 H new ATOM 0 HH11 ARG A 55 -12.522 8.001 8.722 1.00 43.44 H new ATOM 0 HH12 ARG A 55 -12.093 8.899 10.181 1.00 43.44 H new ATOM 0 HH21 ARG A 55 -13.607 6.569 12.383 1.00 72.42 H new ATOM 0 HH22 ARG A 55 -12.708 8.085 12.258 1.00 72.42 H new ATOM 62 N SER A 56 -16.577 7.375 5.516 1.00 61.44 N ATOM 63 CA SER A 56 -16.242 8.626 4.932 1.00 43.02 C ATOM 64 C SER A 56 -15.979 9.634 6.034 1.00 34.41 C ATOM 65 O SER A 56 -16.892 9.983 6.803 1.00 11.21 O ATOM 66 CB SER A 56 -17.389 9.080 4.031 1.00 11.34 C ATOM 67 OG SER A 56 -17.710 8.050 3.092 1.00 11.03 O ATOM 0 H SER A 56 -17.556 7.285 5.787 1.00 61.44 H new ATOM 0 HA SER A 56 -15.341 8.536 4.325 1.00 43.02 H new ATOM 0 HB2 SER A 56 -18.264 9.319 4.635 1.00 11.34 H new ATOM 0 HB3 SER A 56 -17.109 9.991 3.502 1.00 11.34 H new ATOM 0 HG SER A 56 -18.447 8.348 2.519 1.00 11.03 H new ATOM 73 N ALA A 57 -14.729 10.034 6.169 1.00 31.03 N ATOM 74 CA ALA A 57 -14.372 11.037 7.133 1.00 53.30 C ATOM 75 C ALA A 57 -14.873 12.351 6.635 1.00 0.12 C ATOM 76 O ALA A 57 -14.795 12.634 5.433 1.00 25.41 O ATOM 77 CB ALA A 57 -12.886 11.097 7.350 1.00 51.45 C ATOM 0 H ALA A 57 -13.949 9.675 5.619 1.00 31.03 H new ATOM 0 HA ALA A 57 -14.823 10.789 8.094 1.00 53.30 H new ATOM 0 HB1 ALA A 57 -12.657 11.868 8.086 1.00 51.45 H new ATOM 0 HB2 ALA A 57 -12.532 10.132 7.713 1.00 51.45 H new ATOM 0 HB3 ALA A 57 -12.390 11.335 6.409 1.00 51.45 H new ATOM 83 N PHE A 58 -15.346 13.151 7.521 1.00 64.40 N ATOM 84 CA PHE A 58 -16.026 14.345 7.138 1.00 53.45 C ATOM 85 C PHE A 58 -15.076 15.412 6.602 1.00 42.13 C ATOM 86 O PHE A 58 -15.331 15.998 5.559 1.00 53.20 O ATOM 87 CB PHE A 58 -16.849 14.867 8.289 1.00 61.14 C ATOM 88 CG PHE A 58 -17.966 15.716 7.832 1.00 30.32 C ATOM 89 CD1 PHE A 58 -19.033 15.135 7.188 1.00 72.12 C ATOM 90 CD2 PHE A 58 -17.964 17.065 8.048 1.00 61.50 C ATOM 91 CE1 PHE A 58 -20.099 15.895 6.759 1.00 24.45 C ATOM 92 CE2 PHE A 58 -19.022 17.842 7.622 1.00 73.25 C ATOM 93 CZ PHE A 58 -20.094 17.253 6.977 1.00 11.24 C ATOM 0 H PHE A 58 -15.276 13.002 8.528 1.00 64.40 H new ATOM 0 HA PHE A 58 -16.695 14.093 6.315 1.00 53.45 H new ATOM 0 HB2 PHE A 58 -17.243 14.028 8.862 1.00 61.14 H new ATOM 0 HB3 PHE A 58 -16.210 15.440 8.961 1.00 61.14 H new ATOM 0 HD1 PHE A 58 -19.035 14.069 7.016 1.00 72.12 H new ATOM 0 HD2 PHE A 58 -17.129 17.526 8.555 1.00 61.50 H new ATOM 0 HE1 PHE A 58 -20.932 15.428 6.255 1.00 24.45 H new ATOM 0 HE2 PHE A 58 -19.013 18.908 7.792 1.00 73.25 H new ATOM 0 HZ PHE A 58 -20.925 17.858 6.645 1.00 11.24 H new ATOM 103 N ALA A 59 -13.952 15.603 7.270 1.00 51.53 N ATOM 104 CA ALA A 59 -12.987 16.621 6.873 1.00 32.23 C ATOM 105 C ALA A 59 -12.136 16.125 5.710 1.00 72.22 C ATOM 106 O ALA A 59 -11.385 16.884 5.093 1.00 15.45 O ATOM 107 CB ALA A 59 -12.110 17.014 8.053 1.00 44.14 C ATOM 0 H ALA A 59 -13.682 15.066 8.094 1.00 51.53 H new ATOM 0 HA ALA A 59 -13.533 17.505 6.544 1.00 32.23 H new ATOM 0 HB1 ALA A 59 -11.396 17.775 7.738 1.00 44.14 H new ATOM 0 HB2 ALA A 59 -12.734 17.411 8.854 1.00 44.14 H new ATOM 0 HB3 ALA A 59 -11.571 16.138 8.414 1.00 44.14 H new ATOM 113 N ASN A 60 -12.264 14.847 5.417 1.00 11.24 N ATOM 114 CA ASN A 60 -11.561 14.226 4.300 1.00 72.51 C ATOM 115 C ASN A 60 -12.218 14.657 3.002 1.00 62.33 C ATOM 116 O ASN A 60 -11.573 14.766 1.951 1.00 5.15 O ATOM 117 CB ASN A 60 -11.623 12.695 4.430 1.00 62.32 C ATOM 118 CG ASN A 60 -10.917 11.954 3.352 1.00 14.01 C ATOM 119 OD1 ASN A 60 -11.458 11.661 2.280 1.00 31.15 O ATOM 120 ND2 ASN A 60 -9.736 11.596 3.663 1.00 12.50 N ATOM 0 H ASN A 60 -12.857 14.205 5.943 1.00 11.24 H new ATOM 0 HA ASN A 60 -10.517 14.538 4.306 1.00 72.51 H new ATOM 0 HB2 ASN A 60 -11.196 12.407 5.391 1.00 62.32 H new ATOM 0 HB3 ASN A 60 -12.668 12.386 4.441 1.00 62.32 H new ATOM 0 HD21 ASN A 60 -9.184 11.037 3.012 1.00 12.50 H new ATOM 0 HD22 ASN A 60 -9.341 11.868 4.563 1.00 12.50 H new ATOM 127 N LEU A 61 -13.488 14.933 3.099 1.00 22.32 N ATOM 128 CA LEU A 61 -14.283 15.340 1.986 1.00 43.54 C ATOM 129 C LEU A 61 -14.233 16.858 1.869 1.00 43.21 C ATOM 130 O LEU A 61 -13.992 17.552 2.866 1.00 30.31 O ATOM 131 CB LEU A 61 -15.725 14.886 2.218 1.00 55.04 C ATOM 132 CG LEU A 61 -15.912 13.390 2.496 1.00 65.15 C ATOM 133 CD1 LEU A 61 -17.338 13.099 2.896 1.00 45.13 C ATOM 134 CD2 LEU A 61 -15.527 12.565 1.280 1.00 11.22 C ATOM 0 H LEU A 61 -14.006 14.879 3.976 1.00 22.32 H new ATOM 0 HA LEU A 61 -13.903 14.894 1.067 1.00 43.54 H new ATOM 0 HB2 LEU A 61 -16.133 15.447 3.059 1.00 55.04 H new ATOM 0 HB3 LEU A 61 -16.316 15.151 1.341 1.00 55.04 H new ATOM 0 HG LEU A 61 -15.256 13.114 3.322 1.00 65.15 H new ATOM 0 HD11 LEU A 61 -17.451 12.032 3.089 1.00 45.13 H new ATOM 0 HD12 LEU A 61 -17.584 13.659 3.798 1.00 45.13 H new ATOM 0 HD13 LEU A 61 -18.010 13.395 2.090 1.00 45.13 H new ATOM 0 HD21 LEU A 61 -15.667 11.507 1.499 1.00 11.22 H new ATOM 0 HD22 LEU A 61 -16.155 12.847 0.435 1.00 11.22 H new ATOM 0 HD23 LEU A 61 -14.482 12.749 1.032 1.00 11.22 H new ATOM 146 N PRO A 62 -14.430 17.391 0.660 1.00 34.52 N ATOM 147 CA PRO A 62 -14.453 18.819 0.427 1.00 20.14 C ATOM 148 C PRO A 62 -15.708 19.452 1.019 1.00 31.31 C ATOM 149 O PRO A 62 -16.693 18.754 1.315 1.00 54.12 O ATOM 150 CB PRO A 62 -14.439 18.939 -1.094 1.00 74.12 C ATOM 151 CG PRO A 62 -14.988 17.658 -1.580 1.00 44.21 C ATOM 152 CD PRO A 62 -14.637 16.631 -0.561 1.00 14.11 C ATOM 0 HA PRO A 62 -13.616 19.336 0.897 1.00 20.14 H new ATOM 0 HB2 PRO A 62 -15.044 19.781 -1.430 1.00 74.12 H new ATOM 0 HB3 PRO A 62 -13.429 19.103 -1.468 1.00 74.12 H new ATOM 0 HG2 PRO A 62 -16.068 17.723 -1.708 1.00 44.21 H new ATOM 0 HG3 PRO A 62 -14.567 17.400 -2.552 1.00 44.21 H new ATOM 0 HD2 PRO A 62 -15.436 15.899 -0.443 1.00 14.11 H new ATOM 0 HD3 PRO A 62 -13.740 16.081 -0.844 1.00 14.11 H new ATOM 160 N LEU A 63 -15.698 20.754 1.113 1.00 24.23 N ATOM 161 CA LEU A 63 -16.748 21.511 1.776 1.00 61.34 C ATOM 162 C LEU A 63 -18.074 21.379 1.081 1.00 12.52 C ATOM 163 O LEU A 63 -19.091 21.273 1.737 1.00 24.13 O ATOM 164 CB LEU A 63 -16.372 22.996 1.968 1.00 53.33 C ATOM 165 CG LEU A 63 -15.417 23.340 3.130 1.00 51.04 C ATOM 166 CD1 LEU A 63 -16.022 22.924 4.457 1.00 13.34 C ATOM 167 CD2 LEU A 63 -14.042 22.715 2.951 1.00 31.04 C ATOM 0 H LEU A 63 -14.954 21.336 0.729 1.00 24.23 H new ATOM 0 HA LEU A 63 -16.852 21.070 2.767 1.00 61.34 H new ATOM 0 HB2 LEU A 63 -15.919 23.352 1.043 1.00 53.33 H new ATOM 0 HB3 LEU A 63 -17.293 23.561 2.110 1.00 53.33 H new ATOM 0 HG LEU A 63 -15.281 24.422 3.125 1.00 51.04 H new ATOM 0 HD11 LEU A 63 -15.334 23.174 5.265 1.00 13.34 H new ATOM 0 HD12 LEU A 63 -16.965 23.449 4.607 1.00 13.34 H new ATOM 0 HD13 LEU A 63 -16.202 21.849 4.454 1.00 13.34 H new ATOM 0 HD21 LEU A 63 -13.407 22.986 3.794 1.00 31.04 H new ATOM 0 HD22 LEU A 63 -14.139 21.630 2.904 1.00 31.04 H new ATOM 0 HD23 LEU A 63 -13.594 23.080 2.027 1.00 31.04 H new ATOM 179 N TRP A 64 -18.059 21.337 -0.235 1.00 13.25 N ATOM 180 CA TRP A 64 -19.295 21.196 -1.000 1.00 12.13 C ATOM 181 C TRP A 64 -19.999 19.872 -0.702 1.00 43.32 C ATOM 182 O TRP A 64 -21.217 19.834 -0.562 1.00 75.03 O ATOM 183 CB TRP A 64 -19.075 21.438 -2.500 1.00 41.15 C ATOM 184 CG TRP A 64 -18.036 20.576 -3.131 1.00 72.11 C ATOM 185 CD1 TRP A 64 -16.709 20.849 -3.251 1.00 3.13 C ATOM 186 CD2 TRP A 64 -18.246 19.314 -3.751 1.00 71.31 C ATOM 187 NE1 TRP A 64 -16.083 19.823 -3.895 1.00 4.43 N ATOM 188 CE2 TRP A 64 -17.004 18.866 -4.213 1.00 71.44 C ATOM 189 CE3 TRP A 64 -19.369 18.521 -3.948 1.00 13.12 C ATOM 190 CZ2 TRP A 64 -16.846 17.654 -4.866 1.00 4.15 C ATOM 191 CZ3 TRP A 64 -19.220 17.312 -4.602 1.00 73.55 C ATOM 192 CH2 TRP A 64 -17.965 16.889 -5.054 1.00 31.21 C ATOM 0 H TRP A 64 -17.213 21.398 -0.801 1.00 13.25 H new ATOM 0 HA TRP A 64 -19.974 21.981 -0.668 1.00 12.13 H new ATOM 0 HB2 TRP A 64 -20.020 21.282 -3.020 1.00 41.15 H new ATOM 0 HB3 TRP A 64 -18.798 22.482 -2.648 1.00 41.15 H new ATOM 0 HD1 TRP A 64 -16.224 21.744 -2.890 1.00 3.13 H new ATOM 0 HE1 TRP A 64 -15.086 19.778 -4.106 1.00 4.43 H new ATOM 0 HE3 TRP A 64 -20.339 18.842 -3.598 1.00 13.12 H new ATOM 0 HZ2 TRP A 64 -15.877 17.326 -5.213 1.00 4.15 H new ATOM 0 HZ3 TRP A 64 -20.084 16.685 -4.766 1.00 73.55 H new ATOM 0 HH2 TRP A 64 -17.878 15.940 -5.561 1.00 31.21 H new ATOM 203 N LYS A 65 -19.218 18.809 -0.519 1.00 11.32 N ATOM 204 CA LYS A 65 -19.777 17.522 -0.144 1.00 51.24 C ATOM 205 C LYS A 65 -20.381 17.610 1.227 1.00 75.12 C ATOM 206 O LYS A 65 -21.455 17.107 1.474 1.00 40.20 O ATOM 207 CB LYS A 65 -18.733 16.416 -0.155 1.00 60.41 C ATOM 208 CG LYS A 65 -18.297 15.981 -1.531 1.00 51.40 C ATOM 209 CD LYS A 65 -17.500 14.710 -1.437 1.00 51.21 C ATOM 210 CE LYS A 65 -17.136 14.148 -2.805 1.00 35.21 C ATOM 211 NZ LYS A 65 -16.321 12.915 -2.699 1.00 2.04 N1+ ATOM 0 H LYS A 65 -18.204 18.818 -0.625 1.00 11.32 H new ATOM 0 HA LYS A 65 -20.539 17.274 -0.883 1.00 51.24 H new ATOM 0 HB2 LYS A 65 -17.858 16.754 0.399 1.00 60.41 H new ATOM 0 HB3 LYS A 65 -19.132 15.552 0.376 1.00 60.41 H new ATOM 0 HG2 LYS A 65 -19.169 15.828 -2.167 1.00 51.40 H new ATOM 0 HG3 LYS A 65 -17.697 16.763 -1.996 1.00 51.40 H new ATOM 0 HD2 LYS A 65 -16.588 14.898 -0.870 1.00 51.21 H new ATOM 0 HD3 LYS A 65 -18.072 13.966 -0.883 1.00 51.21 H new ATOM 0 HE2 LYS A 65 -18.047 13.933 -3.363 1.00 35.21 H new ATOM 0 HE3 LYS A 65 -16.585 14.899 -3.371 1.00 35.21 H new ATOM 0 HZ1 LYS A 65 -16.095 12.565 -3.652 1.00 2.04 H new ATOM 0 HZ2 LYS A 65 -15.439 13.124 -2.189 1.00 2.04 H new ATOM 0 HZ3 LYS A 65 -16.856 12.189 -2.182 1.00 2.04 H new ATOM 225 N GLN A 66 -19.703 18.331 2.087 1.00 3.54 N ATOM 226 CA GLN A 66 -20.108 18.504 3.473 1.00 1.20 C ATOM 227 C GLN A 66 -21.405 19.293 3.600 1.00 51.22 C ATOM 228 O GLN A 66 -22.154 19.118 4.562 1.00 73.32 O ATOM 229 CB GLN A 66 -19.015 19.200 4.247 1.00 12.31 C ATOM 230 CG GLN A 66 -17.730 18.412 4.348 1.00 71.31 C ATOM 231 CD GLN A 66 -16.688 19.161 5.123 1.00 74.30 C ATOM 232 OE1 GLN A 66 -17.008 19.962 5.996 1.00 14.43 O ATOM 233 NE2 GLN A 66 -15.453 18.901 4.843 1.00 74.30 N ATOM 0 H GLN A 66 -18.842 18.823 1.847 1.00 3.54 H new ATOM 0 HA GLN A 66 -20.283 17.510 3.885 1.00 1.20 H new ATOM 0 HB2 GLN A 66 -18.804 20.159 3.774 1.00 12.31 H new ATOM 0 HB3 GLN A 66 -19.377 19.414 5.253 1.00 12.31 H new ATOM 0 HG2 GLN A 66 -17.926 17.454 4.830 1.00 71.31 H new ATOM 0 HG3 GLN A 66 -17.355 18.195 3.348 1.00 71.31 H new ATOM 0 HE21 GLN A 66 -15.227 18.229 4.110 1.00 74.30 H new ATOM 0 HE22 GLN A 66 -14.705 19.368 5.355 1.00 74.30 H new ATOM 242 N GLN A 67 -21.674 20.154 2.638 1.00 62.20 N ATOM 243 CA GLN A 67 -22.900 20.944 2.668 1.00 1.12 C ATOM 244 C GLN A 67 -24.062 20.098 2.152 1.00 31.40 C ATOM 245 O GLN A 67 -25.238 20.410 2.374 1.00 33.15 O ATOM 246 CB GLN A 67 -22.776 22.220 1.813 1.00 31.00 C ATOM 247 CG GLN A 67 -21.513 23.042 2.051 1.00 11.41 C ATOM 248 CD GLN A 67 -21.252 23.394 3.505 1.00 1.42 C ATOM 249 OE1 GLN A 67 -22.170 23.562 4.306 1.00 14.44 O ATOM 250 NE2 GLN A 67 -19.988 23.499 3.854 1.00 41.21 N ATOM 0 H GLN A 67 -21.072 20.327 1.833 1.00 62.20 H new ATOM 0 HA GLN A 67 -23.081 21.246 3.700 1.00 1.12 H new ATOM 0 HB2 GLN A 67 -22.814 21.938 0.761 1.00 31.00 H new ATOM 0 HB3 GLN A 67 -23.643 22.852 2.005 1.00 31.00 H new ATOM 0 HG2 GLN A 67 -20.657 22.488 1.666 1.00 11.41 H new ATOM 0 HG3 GLN A 67 -21.582 23.964 1.474 1.00 11.41 H new ATOM 0 HE21 GLN A 67 -19.254 23.353 3.161 1.00 41.21 H new ATOM 0 HE22 GLN A 67 -19.742 23.727 4.817 1.00 41.21 H new ATOM 259 N ASN A 68 -23.719 19.018 1.473 1.00 52.00 N ATOM 260 CA ASN A 68 -24.704 18.111 0.895 1.00 22.03 C ATOM 261 C ASN A 68 -24.866 16.883 1.767 1.00 24.14 C ATOM 262 O ASN A 68 -25.686 15.984 1.482 1.00 2.21 O ATOM 263 CB ASN A 68 -24.307 17.683 -0.526 1.00 72.43 C ATOM 264 CG ASN A 68 -24.279 18.820 -1.536 1.00 41.43 C ATOM 265 OD1 ASN A 68 -25.032 19.790 -1.430 1.00 65.13 O ATOM 266 ND2 ASN A 68 -23.410 18.716 -2.510 1.00 5.21 N ATOM 0 H ASN A 68 -22.752 18.742 1.305 1.00 52.00 H new ATOM 0 HA ASN A 68 -25.652 18.647 0.841 1.00 22.03 H new ATOM 0 HB2 ASN A 68 -23.321 17.219 -0.491 1.00 72.43 H new ATOM 0 HB3 ASN A 68 -25.006 16.922 -0.872 1.00 72.43 H new ATOM 0 HD21 ASN A 68 -23.341 19.452 -3.212 1.00 5.21 H new ATOM 0 HD22 ASN A 68 -22.802 17.899 -2.566 1.00 5.21 H new ATOM 273 N LEU A 69 -24.105 16.844 2.823 1.00 13.50 N ATOM 274 CA LEU A 69 -24.121 15.743 3.750 1.00 52.25 C ATOM 275 C LEU A 69 -24.725 16.152 5.056 1.00 73.31 C ATOM 276 O LEU A 69 -24.136 16.920 5.828 1.00 54.30 O ATOM 277 CB LEU A 69 -22.728 15.152 3.981 1.00 30.43 C ATOM 278 CG LEU A 69 -22.078 14.458 2.788 1.00 62.33 C ATOM 279 CD1 LEU A 69 -20.719 13.932 3.175 1.00 21.22 C ATOM 280 CD2 LEU A 69 -22.955 13.330 2.274 1.00 13.03 C ATOM 0 H LEU A 69 -23.447 17.584 3.070 1.00 13.50 H new ATOM 0 HA LEU A 69 -24.737 14.966 3.297 1.00 52.25 H new ATOM 0 HB2 LEU A 69 -22.067 15.954 4.311 1.00 30.43 H new ATOM 0 HB3 LEU A 69 -22.793 14.435 4.799 1.00 30.43 H new ATOM 0 HG LEU A 69 -21.961 15.187 1.986 1.00 62.33 H new ATOM 0 HD11 LEU A 69 -20.262 13.438 2.317 1.00 21.22 H new ATOM 0 HD12 LEU A 69 -20.087 14.760 3.496 1.00 21.22 H new ATOM 0 HD13 LEU A 69 -20.824 13.218 3.991 1.00 21.22 H new ATOM 0 HD21 LEU A 69 -22.470 12.851 1.424 1.00 13.03 H new ATOM 0 HD22 LEU A 69 -23.106 12.597 3.066 1.00 13.03 H new ATOM 0 HD23 LEU A 69 -23.919 13.732 1.963 1.00 13.03 H new ATOM 292 N LYS A 70 -25.906 15.671 5.288 1.00 21.21 N ATOM 293 CA LYS A 70 -26.584 15.903 6.523 1.00 74.21 C ATOM 294 C LYS A 70 -26.033 14.953 7.577 1.00 20.41 C ATOM 295 O LYS A 70 -26.455 13.797 7.659 1.00 0.44 O ATOM 296 CB LYS A 70 -28.095 15.702 6.357 1.00 40.01 C ATOM 297 CG LYS A 70 -28.759 16.664 5.382 1.00 43.03 C ATOM 298 CD LYS A 70 -30.260 16.402 5.257 1.00 22.11 C ATOM 299 CE LYS A 70 -30.559 15.051 4.613 1.00 42.41 C ATOM 300 NZ LYS A 70 -32.015 14.785 4.546 1.00 12.21 N1+ ATOM 0 H LYS A 70 -26.429 15.103 4.622 1.00 21.21 H new ATOM 0 HA LYS A 70 -26.417 16.933 6.838 1.00 74.21 H new ATOM 0 HB2 LYS A 70 -28.278 14.681 6.021 1.00 40.01 H new ATOM 0 HB3 LYS A 70 -28.571 15.807 7.332 1.00 40.01 H new ATOM 0 HG2 LYS A 70 -28.596 17.689 5.715 1.00 43.03 H new ATOM 0 HG3 LYS A 70 -28.291 16.569 4.402 1.00 43.03 H new ATOM 0 HD2 LYS A 70 -30.717 16.440 6.246 1.00 22.11 H new ATOM 0 HD3 LYS A 70 -30.717 17.194 4.664 1.00 22.11 H new ATOM 0 HE2 LYS A 70 -30.138 15.026 3.608 1.00 42.41 H new ATOM 0 HE3 LYS A 70 -30.071 14.260 5.183 1.00 42.41 H new ATOM 0 HZ1 LYS A 70 -32.179 13.859 4.103 1.00 12.21 H new ATOM 0 HZ2 LYS A 70 -32.412 14.784 5.507 1.00 12.21 H new ATOM 0 HZ3 LYS A 70 -32.478 15.526 3.981 1.00 12.21 H new ATOM 314 N LYS A 71 -25.024 15.408 8.287 1.00 3.01 N ATOM 315 CA LYS A 71 -24.410 14.663 9.370 1.00 43.35 C ATOM 316 C LYS A 71 -24.182 15.605 10.514 1.00 70.24 C ATOM 317 O LYS A 71 -24.097 16.824 10.305 1.00 41.33 O ATOM 318 CB LYS A 71 -23.042 14.093 8.979 1.00 35.10 C ATOM 319 CG LYS A 71 -23.027 13.122 7.806 1.00 11.10 C ATOM 320 CD LYS A 71 -21.641 12.512 7.650 1.00 43.20 C ATOM 321 CE LYS A 71 -21.550 11.536 6.484 1.00 33.40 C ATOM 322 NZ LYS A 71 -22.526 10.424 6.581 1.00 33.25 N1+ ATOM 0 H LYS A 71 -24.598 16.321 8.127 1.00 3.01 H new ATOM 0 HA LYS A 71 -25.076 13.838 9.626 1.00 43.35 H new ATOM 0 HB2 LYS A 71 -22.379 14.925 8.743 1.00 35.10 H new ATOM 0 HB3 LYS A 71 -22.621 13.587 9.848 1.00 35.10 H new ATOM 0 HG2 LYS A 71 -23.764 12.335 7.966 1.00 11.10 H new ATOM 0 HG3 LYS A 71 -23.310 13.641 6.890 1.00 11.10 H new ATOM 0 HD2 LYS A 71 -20.913 13.310 7.507 1.00 43.20 H new ATOM 0 HD3 LYS A 71 -21.371 11.996 8.571 1.00 43.20 H new ATOM 0 HE2 LYS A 71 -21.715 12.076 5.552 1.00 33.40 H new ATOM 0 HE3 LYS A 71 -20.542 11.124 6.440 1.00 33.40 H new ATOM 0 HZ1 LYS A 71 -22.329 9.723 5.839 1.00 33.25 H new ATOM 0 HZ2 LYS A 71 -22.446 9.972 7.514 1.00 33.25 H new ATOM 0 HZ3 LYS A 71 -23.489 10.796 6.458 1.00 33.25 H new ATOM 336 N GLU A 72 -24.059 15.082 11.703 1.00 51.24 N ATOM 337 CA GLU A 72 -23.752 15.898 12.838 1.00 23.32 C ATOM 338 C GLU A 72 -22.246 16.048 12.961 1.00 25.42 C ATOM 339 O GLU A 72 -21.579 15.377 13.755 1.00 25.43 O ATOM 340 CB GLU A 72 -24.383 15.366 14.121 1.00 51.02 C ATOM 341 CG GLU A 72 -25.900 15.277 14.055 1.00 23.14 C ATOM 342 CD GLU A 72 -26.538 16.593 13.693 1.00 71.35 C ATOM 343 OE1 GLU A 72 -26.622 17.482 14.553 1.00 32.13 O ATOM 344 OE2 GLU A 72 -26.991 16.755 12.542 1.00 40.41 O1- ATOM 0 H GLU A 72 -24.168 14.089 11.908 1.00 51.24 H new ATOM 0 HA GLU A 72 -24.189 16.884 12.683 1.00 23.32 H new ATOM 0 HB2 GLU A 72 -23.977 14.377 14.334 1.00 51.02 H new ATOM 0 HB3 GLU A 72 -24.100 16.012 14.952 1.00 51.02 H new ATOM 0 HG2 GLU A 72 -26.185 14.524 13.320 1.00 23.14 H new ATOM 0 HG3 GLU A 72 -26.284 14.943 15.019 1.00 23.14 H new ATOM 351 N LYS A 73 -21.727 16.832 12.067 1.00 34.22 N ATOM 352 CA LYS A 73 -20.315 17.145 11.968 1.00 4.42 C ATOM 353 C LYS A 73 -19.780 17.857 13.204 1.00 75.53 C ATOM 354 O LYS A 73 -20.540 18.446 13.992 1.00 73.11 O ATOM 355 CB LYS A 73 -20.097 18.043 10.766 1.00 40.01 C ATOM 356 CG LYS A 73 -20.931 19.313 10.806 1.00 21.51 C ATOM 357 CD LYS A 73 -20.671 20.202 9.614 1.00 72.21 C ATOM 358 CE LYS A 73 -21.582 21.411 9.634 1.00 0.44 C ATOM 359 NZ LYS A 73 -23.014 21.026 9.542 1.00 41.51 N1+ ATOM 0 H LYS A 73 -22.289 17.295 11.353 1.00 34.22 H new ATOM 0 HA LYS A 73 -19.779 16.201 11.871 1.00 4.42 H new ATOM 0 HB2 LYS A 73 -19.042 18.311 10.708 1.00 40.01 H new ATOM 0 HB3 LYS A 73 -20.336 17.488 9.859 1.00 40.01 H new ATOM 0 HG2 LYS A 73 -21.988 19.051 10.838 1.00 21.51 H new ATOM 0 HG3 LYS A 73 -20.711 19.862 11.722 1.00 21.51 H new ATOM 0 HD2 LYS A 73 -19.630 20.526 9.617 1.00 72.21 H new ATOM 0 HD3 LYS A 73 -20.827 19.639 8.694 1.00 72.21 H new ATOM 0 HE2 LYS A 73 -21.416 21.976 10.551 1.00 0.44 H new ATOM 0 HE3 LYS A 73 -21.329 22.070 8.804 1.00 0.44 H new ATOM 0 HZ1 LYS A 73 -23.575 21.847 9.238 1.00 41.51 H new ATOM 0 HZ2 LYS A 73 -23.123 20.257 8.850 1.00 41.51 H new ATOM 0 HZ3 LYS A 73 -23.347 20.704 10.473 1.00 41.51 H new ATOM 373 N GLY A 74 -18.490 17.781 13.363 1.00 52.05 N ATOM 374 CA GLY A 74 -17.822 18.509 14.395 1.00 13.22 C ATOM 375 C GLY A 74 -17.384 19.857 13.879 1.00 53.20 C ATOM 376 O GLY A 74 -17.500 20.139 12.671 1.00 11.01 O ATOM 0 H GLY A 74 -17.875 17.213 12.780 1.00 52.05 H new ATOM 0 HA2 GLY A 74 -18.487 18.637 15.249 1.00 13.22 H new ATOM 0 HA3 GLY A 74 -16.957 17.947 14.746 1.00 13.22 H new ATOM 380 N LEU A 75 -16.871 20.671 14.741 1.00 53.41 N ATOM 381 CA LEU A 75 -16.469 21.997 14.382 1.00 31.11 C ATOM 382 C LEU A 75 -15.010 22.003 14.000 1.00 4.52 C ATOM 383 O LEU A 75 -14.127 21.897 14.856 1.00 13.31 O ATOM 384 CB LEU A 75 -16.725 22.969 15.539 1.00 71.23 C ATOM 385 CG LEU A 75 -18.170 23.040 16.041 1.00 41.40 C ATOM 386 CD1 LEU A 75 -18.290 24.030 17.183 1.00 55.14 C ATOM 387 CD2 LEU A 75 -19.117 23.408 14.910 1.00 4.10 C ATOM 0 H LEU A 75 -16.717 20.437 15.722 1.00 53.41 H new ATOM 0 HA LEU A 75 -17.060 22.325 13.527 1.00 31.11 H new ATOM 0 HB2 LEU A 75 -16.083 22.688 16.374 1.00 71.23 H new ATOM 0 HB3 LEU A 75 -16.420 23.967 15.225 1.00 71.23 H new ATOM 0 HG LEU A 75 -18.451 22.054 16.411 1.00 41.40 H new ATOM 0 HD11 LEU A 75 -19.324 24.066 17.526 1.00 55.14 H new ATOM 0 HD12 LEU A 75 -17.646 23.717 18.005 1.00 55.14 H new ATOM 0 HD13 LEU A 75 -17.986 25.019 16.840 1.00 55.14 H new ATOM 0 HD21 LEU A 75 -20.138 23.453 15.290 1.00 4.10 H new ATOM 0 HD22 LEU A 75 -18.838 24.380 14.504 1.00 4.10 H new ATOM 0 HD23 LEU A 75 -19.055 22.655 14.124 1.00 4.10 H new ATOM 399 N PHE A 76 -14.752 22.080 12.728 1.00 45.22 N ATOM 400 CA PHE A 76 -13.405 22.111 12.239 1.00 52.43 C ATOM 401 C PHE A 76 -13.000 23.550 12.024 1.00 32.42 C ATOM 402 O PHE A 76 -13.196 24.112 10.937 1.00 1.33 O ATOM 403 CB PHE A 76 -13.270 21.311 10.932 1.00 44.14 C ATOM 404 CG PHE A 76 -13.681 19.872 11.055 1.00 62.21 C ATOM 405 CD1 PHE A 76 -12.877 18.962 11.715 1.00 24.13 C ATOM 406 CD2 PHE A 76 -14.880 19.433 10.517 1.00 62.42 C ATOM 407 CE1 PHE A 76 -13.259 17.643 11.832 1.00 13.43 C ATOM 408 CE2 PHE A 76 -15.266 18.115 10.630 1.00 41.42 C ATOM 409 CZ PHE A 76 -14.455 17.221 11.290 1.00 54.41 C ATOM 0 H PHE A 76 -15.467 22.123 12.002 1.00 45.22 H new ATOM 0 HA PHE A 76 -12.746 21.647 12.973 1.00 52.43 H new ATOM 0 HB2 PHE A 76 -13.876 21.787 10.162 1.00 44.14 H new ATOM 0 HB3 PHE A 76 -12.234 21.355 10.595 1.00 44.14 H new ATOM 0 HD1 PHE A 76 -11.940 19.288 12.143 1.00 24.13 H new ATOM 0 HD2 PHE A 76 -15.521 20.133 10.002 1.00 62.42 H new ATOM 0 HE1 PHE A 76 -12.622 16.940 12.348 1.00 13.43 H new ATOM 0 HE2 PHE A 76 -16.201 17.785 10.202 1.00 41.42 H new ATOM 0 HZ PHE A 76 -14.755 16.188 11.384 1.00 54.41 H new HETATM 419 N NH2 A 77 -12.497 24.169 13.051 1.00 2.31 N TER 422 NH2 A 77