USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 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 -156:sc= -2.16 (180deg=-3.76!) USER MOD Single : A 54 THR OG1 : rot -170:sc= 0.422 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.759 K(o=0.76,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -3.07! K(o=-3.1!,f=-1.4) USER MOD Single : A 67 GLN : amide:sc= -2.65! K(o=-2.6!,f=-0.56) USER MOD Single : A 70 MET CE :methyl 138:sc= -1.56 (180deg=-4.23!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 168:sc=-0.00258 (180deg=-0.148) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 -0.970 2.470 2.643 1.00 5.41 C HETATM 2 O ACE A 52 -1.907 3.082 2.118 1.00 71.34 O HETATM 3 CH3 ACE A 52 0.069 1.786 1.803 1.00 5.35 C HETATM 0 H1 ACE A 52 1.050 2.208 2.022 1.00 5.35 H new HETATM 0 H2 ACE A 52 0.074 0.719 2.028 1.00 5.35 H new HETATM 0 H3 ACE A 52 -0.162 1.933 0.748 1.00 5.35 H new ATOM 7 N MET A 53 -0.820 2.375 3.946 1.00 60.23 N ATOM 8 CA MET A 53 -1.726 3.009 4.871 1.00 4.43 C ATOM 9 C MET A 53 -0.984 3.593 6.052 1.00 0.24 C ATOM 10 O MET A 53 -0.353 2.868 6.836 1.00 2.41 O ATOM 11 CB MET A 53 -2.824 2.048 5.371 1.00 30.42 C ATOM 12 CG MET A 53 -3.683 2.653 6.492 1.00 22.02 C ATOM 13 SD MET A 53 -4.994 1.569 7.081 1.00 40.02 S ATOM 14 CE MET A 53 -6.054 1.537 5.645 1.00 40.14 C ATOM 0 H MET A 53 -0.065 1.855 4.392 1.00 60.23 H new ATOM 0 HA MET A 53 -2.211 3.814 4.319 1.00 4.43 H new ATOM 0 HB2 MET A 53 -3.467 1.773 4.535 1.00 30.42 H new ATOM 0 HB3 MET A 53 -2.360 1.130 5.731 1.00 30.42 H new ATOM 0 HG2 MET A 53 -3.037 2.912 7.331 1.00 22.02 H new ATOM 0 HG3 MET A 53 -4.128 3.581 6.133 1.00 22.02 H new ATOM 0 HE1 MET A 53 -7.071 1.290 5.949 1.00 40.14 H new ATOM 0 HE2 MET A 53 -6.046 2.516 5.165 1.00 40.14 H new ATOM 0 HE3 MET A 53 -5.693 0.785 4.943 1.00 40.14 H new ATOM 24 N THR A 54 -1.023 4.882 6.154 1.00 24.11 N ATOM 25 CA THR A 54 -0.534 5.578 7.298 1.00 2.33 C ATOM 26 C THR A 54 -1.746 5.962 8.135 1.00 71.42 C ATOM 27 O THR A 54 -2.890 5.659 7.753 1.00 20.41 O ATOM 28 CB THR A 54 0.183 6.862 6.855 1.00 40.44 C ATOM 29 OG1 THR A 54 -0.703 7.615 6.000 1.00 45.25 O ATOM 30 CG2 THR A 54 1.474 6.547 6.115 1.00 0.33 C ATOM 0 H THR A 54 -1.403 5.492 5.430 1.00 24.11 H new ATOM 0 HA THR A 54 0.163 4.956 7.859 1.00 2.33 H new ATOM 0 HB THR A 54 0.442 7.445 7.739 1.00 40.44 H new ATOM 0 HG1 THR A 54 -0.209 8.352 5.585 1.00 45.25 H new ATOM 0 HG21 THR A 54 1.957 7.477 5.815 1.00 0.33 H new ATOM 0 HG22 THR A 54 2.141 5.986 6.770 1.00 0.33 H new ATOM 0 HG23 THR A 54 1.250 5.952 5.229 1.00 0.33 H new ATOM 38 N ARG A 55 -1.536 6.631 9.239 1.00 44.51 N ATOM 39 CA ARG A 55 -2.645 7.138 10.021 1.00 54.34 C ATOM 40 C ARG A 55 -3.366 8.273 9.277 1.00 62.05 C ATOM 41 O ARG A 55 -4.524 8.588 9.553 1.00 61.41 O ATOM 42 CB ARG A 55 -2.216 7.506 11.462 1.00 13.41 C ATOM 43 CG ARG A 55 -0.991 8.411 11.614 1.00 61.25 C ATOM 44 CD ARG A 55 -1.242 9.834 11.176 1.00 71.25 C ATOM 45 NE ARG A 55 -0.022 10.634 11.214 1.00 62.31 N ATOM 46 CZ ARG A 55 0.036 11.945 10.969 1.00 71.40 C ATOM 47 NH1 ARG A 55 -1.077 12.637 10.747 1.00 25.53 N1+ ATOM 48 NH2 ARG A 55 1.199 12.567 10.972 1.00 45.53 N ATOM 0 H ARG A 55 -0.613 6.839 9.620 1.00 44.51 H new ATOM 0 HA ARG A 55 -3.377 6.339 10.140 1.00 54.34 H new ATOM 0 HB2 ARG A 55 -3.059 7.993 11.952 1.00 13.41 H new ATOM 0 HB3 ARG A 55 -2.023 6.581 12.004 1.00 13.41 H new ATOM 0 HG2 ARG A 55 -0.674 8.410 12.657 1.00 61.25 H new ATOM 0 HG3 ARG A 55 -0.168 7.998 11.030 1.00 61.25 H new ATOM 0 HD2 ARG A 55 -1.648 9.837 10.164 1.00 71.25 H new ATOM 0 HD3 ARG A 55 -1.994 10.286 11.822 1.00 71.25 H new ATOM 0 HE ARG A 55 0.850 10.157 11.444 1.00 62.31 H new ATOM 0 HH11 ARG A 55 -1.982 12.167 10.763 1.00 25.53 H new ATOM 0 HH12 ARG A 55 -1.026 13.638 10.560 1.00 25.53 H new ATOM 0 HH21 ARG A 55 2.055 12.046 11.162 1.00 45.53 H new ATOM 0 HH22 ARG A 55 1.242 13.569 10.785 1.00 45.53 H new ATOM 62 N SER A 56 -2.673 8.852 8.316 1.00 33.35 N ATOM 63 CA SER A 56 -3.220 9.865 7.463 1.00 21.25 C ATOM 64 C SER A 56 -4.100 9.194 6.401 1.00 14.22 C ATOM 65 O SER A 56 -5.177 9.684 6.071 1.00 4.10 O ATOM 66 CB SER A 56 -2.079 10.619 6.825 1.00 72.34 C ATOM 67 OG SER A 56 -1.139 10.995 7.820 1.00 65.01 O ATOM 0 H SER A 56 -1.701 8.622 8.110 1.00 33.35 H new ATOM 0 HA SER A 56 -3.834 10.566 8.028 1.00 21.25 H new ATOM 0 HB2 SER A 56 -1.596 9.997 6.071 1.00 72.34 H new ATOM 0 HB3 SER A 56 -2.456 11.505 6.314 1.00 72.34 H new ATOM 0 HG SER A 56 -0.398 11.483 7.403 1.00 65.01 H new ATOM 73 N ALA A 57 -3.649 8.040 5.897 1.00 30.04 N ATOM 74 CA ALA A 57 -4.448 7.249 4.964 1.00 72.10 C ATOM 75 C ALA A 57 -5.696 6.779 5.680 1.00 54.05 C ATOM 76 O ALA A 57 -6.791 6.748 5.113 1.00 75.11 O ATOM 77 CB ALA A 57 -3.661 6.063 4.453 1.00 50.42 C ATOM 0 H ALA A 57 -2.739 7.637 6.120 1.00 30.04 H new ATOM 0 HA ALA A 57 -4.718 7.863 4.105 1.00 72.10 H new ATOM 0 HB1 ALA A 57 -4.276 5.489 3.760 1.00 50.42 H new ATOM 0 HB2 ALA A 57 -2.767 6.414 3.938 1.00 50.42 H new ATOM 0 HB3 ALA A 57 -3.372 5.430 5.292 1.00 50.42 H new ATOM 83 N PHE A 58 -5.513 6.460 6.957 1.00 45.10 N ATOM 84 CA PHE A 58 -6.597 6.096 7.849 1.00 44.11 C ATOM 85 C PHE A 58 -7.642 7.196 7.897 1.00 64.24 C ATOM 86 O PHE A 58 -8.811 6.925 7.835 1.00 64.40 O ATOM 87 CB PHE A 58 -6.057 5.774 9.262 1.00 61.53 C ATOM 88 CG PHE A 58 -7.106 5.705 10.347 1.00 50.41 C ATOM 89 CD1 PHE A 58 -7.769 4.524 10.634 1.00 54.13 C ATOM 90 CD2 PHE A 58 -7.440 6.841 11.068 1.00 20.11 C ATOM 91 CE1 PHE A 58 -8.735 4.488 11.612 1.00 54.52 C ATOM 92 CE2 PHE A 58 -8.402 6.801 12.035 1.00 10.40 C ATOM 93 CZ PHE A 58 -9.049 5.630 12.305 1.00 0.40 C ATOM 0 H PHE A 58 -4.595 6.448 7.402 1.00 45.10 H new ATOM 0 HA PHE A 58 -7.076 5.196 7.462 1.00 44.11 H new ATOM 0 HB2 PHE A 58 -5.531 4.820 9.225 1.00 61.53 H new ATOM 0 HB3 PHE A 58 -5.323 6.532 9.535 1.00 61.53 H new ATOM 0 HD1 PHE A 58 -7.526 3.625 10.086 1.00 54.13 H new ATOM 0 HD2 PHE A 58 -6.931 7.771 10.861 1.00 20.11 H new ATOM 0 HE1 PHE A 58 -9.246 3.563 11.834 1.00 54.52 H new ATOM 0 HE2 PHE A 58 -8.651 7.696 12.586 1.00 10.40 H new ATOM 0 HZ PHE A 58 -9.812 5.602 13.068 1.00 0.40 H new ATOM 103 N ALA A 59 -7.202 8.428 7.934 1.00 63.41 N ATOM 104 CA ALA A 59 -8.110 9.572 8.024 1.00 15.32 C ATOM 105 C ALA A 59 -8.945 9.723 6.745 1.00 22.41 C ATOM 106 O ALA A 59 -9.994 10.366 6.741 1.00 62.12 O ATOM 107 CB ALA A 59 -7.334 10.848 8.315 1.00 21.15 C ATOM 0 H ALA A 59 -6.214 8.679 7.904 1.00 63.41 H new ATOM 0 HA ALA A 59 -8.798 9.390 8.849 1.00 15.32 H new ATOM 0 HB1 ALA A 59 -8.026 11.688 8.378 1.00 21.15 H new ATOM 0 HB2 ALA A 59 -6.803 10.743 9.261 1.00 21.15 H new ATOM 0 HB3 ALA A 59 -6.617 11.028 7.514 1.00 21.15 H new ATOM 113 N ASN A 60 -8.491 9.096 5.684 1.00 74.54 N ATOM 114 CA ASN A 60 -9.178 9.142 4.406 1.00 43.22 C ATOM 115 C ASN A 60 -10.085 7.929 4.221 1.00 63.52 C ATOM 116 O ASN A 60 -10.799 7.819 3.225 1.00 53.12 O ATOM 117 CB ASN A 60 -8.177 9.265 3.246 1.00 54.53 C ATOM 118 CG ASN A 60 -7.537 10.643 3.155 1.00 30.51 C ATOM 119 OD1 ASN A 60 -8.034 11.521 2.457 1.00 61.44 O ATOM 120 ND2 ASN A 60 -6.449 10.856 3.847 1.00 12.41 N ATOM 0 H ASN A 60 -7.636 8.539 5.679 1.00 74.54 H new ATOM 0 HA ASN A 60 -9.809 10.031 4.401 1.00 43.22 H new ATOM 0 HB2 ASN A 60 -7.395 8.515 3.367 1.00 54.53 H new ATOM 0 HB3 ASN A 60 -8.687 9.045 2.308 1.00 54.53 H new ATOM 0 HD21 ASN A 60 -5.994 11.768 3.814 1.00 12.41 H new ATOM 0 HD22 ASN A 60 -6.055 10.110 4.420 1.00 12.41 H new ATOM 127 N LEU A 61 -10.043 7.002 5.171 1.00 13.13 N ATOM 128 CA LEU A 61 -10.909 5.837 5.143 1.00 25.53 C ATOM 129 C LEU A 61 -12.345 6.229 5.479 1.00 60.10 C ATOM 130 O LEU A 61 -12.580 7.256 6.146 1.00 75.50 O ATOM 131 CB LEU A 61 -10.436 4.799 6.150 1.00 4.21 C ATOM 132 CG LEU A 61 -9.015 4.302 5.991 1.00 52.55 C ATOM 133 CD1 LEU A 61 -8.689 3.357 7.105 1.00 22.33 C ATOM 134 CD2 LEU A 61 -8.823 3.623 4.661 1.00 34.54 C ATOM 0 H LEU A 61 -9.414 7.038 5.973 1.00 13.13 H new ATOM 0 HA LEU A 61 -10.871 5.417 4.138 1.00 25.53 H new ATOM 0 HB2 LEU A 61 -10.540 5.221 7.149 1.00 4.21 H new ATOM 0 HB3 LEU A 61 -11.106 3.941 6.095 1.00 4.21 H new ATOM 0 HG LEU A 61 -8.341 5.158 6.030 1.00 52.55 H new ATOM 0 HD11 LEU A 61 -7.666 2.999 6.991 1.00 22.33 H new ATOM 0 HD12 LEU A 61 -8.789 3.872 8.060 1.00 22.33 H new ATOM 0 HD13 LEU A 61 -9.375 2.510 7.076 1.00 22.33 H new ATOM 0 HD21 LEU A 61 -7.793 3.276 4.575 1.00 34.54 H new ATOM 0 HD22 LEU A 61 -9.500 2.772 4.586 1.00 34.54 H new ATOM 0 HD23 LEU A 61 -9.037 4.328 3.858 1.00 34.54 H new ATOM 146 N PRO A 62 -13.326 5.429 5.013 1.00 23.21 N ATOM 147 CA PRO A 62 -14.739 5.653 5.307 1.00 51.52 C ATOM 148 C PRO A 62 -15.027 5.606 6.807 1.00 11.33 C ATOM 149 O PRO A 62 -14.279 4.978 7.573 1.00 64.23 O ATOM 150 CB PRO A 62 -15.458 4.504 4.586 1.00 72.14 C ATOM 151 CG PRO A 62 -14.401 3.512 4.247 1.00 33.33 C ATOM 152 CD PRO A 62 -13.117 4.263 4.146 1.00 74.42 C ATOM 0 HA PRO A 62 -15.067 6.639 4.978 1.00 51.52 H new ATOM 0 HB2 PRO A 62 -16.221 4.059 5.224 1.00 72.14 H new ATOM 0 HB3 PRO A 62 -15.962 4.861 3.688 1.00 72.14 H new ATOM 0 HG2 PRO A 62 -14.337 2.739 5.013 1.00 33.33 H new ATOM 0 HG3 PRO A 62 -14.630 3.010 3.307 1.00 33.33 H new ATOM 0 HD2 PRO A 62 -12.273 3.660 4.482 1.00 74.42 H new ATOM 0 HD3 PRO A 62 -12.907 4.561 3.119 1.00 74.42 H new ATOM 160 N LEU A 63 -16.111 6.245 7.209 1.00 22.24 N ATOM 161 CA LEU A 63 -16.518 6.373 8.606 1.00 34.31 C ATOM 162 C LEU A 63 -16.595 5.028 9.313 1.00 1.51 C ATOM 163 O LEU A 63 -16.099 4.888 10.434 1.00 43.30 O ATOM 164 CB LEU A 63 -17.872 7.055 8.704 1.00 30.31 C ATOM 165 CG LEU A 63 -18.338 7.392 10.121 1.00 24.44 C ATOM 166 CD1 LEU A 63 -17.402 8.400 10.764 1.00 33.13 C ATOM 167 CD2 LEU A 63 -19.763 7.901 10.114 1.00 4.14 C ATOM 0 H LEU A 63 -16.752 6.702 6.561 1.00 22.24 H new ATOM 0 HA LEU A 63 -15.754 6.975 9.098 1.00 34.31 H new ATOM 0 HB2 LEU A 63 -17.838 7.976 8.123 1.00 30.31 H new ATOM 0 HB3 LEU A 63 -18.618 6.411 8.238 1.00 30.31 H new ATOM 0 HG LEU A 63 -18.314 6.479 10.716 1.00 24.44 H new ATOM 0 HD11 LEU A 63 -17.749 8.628 11.772 1.00 33.13 H new ATOM 0 HD12 LEU A 63 -16.396 7.983 10.812 1.00 33.13 H new ATOM 0 HD13 LEU A 63 -17.388 9.314 10.170 1.00 33.13 H new ATOM 0 HD21 LEU A 63 -20.071 8.134 11.133 1.00 4.14 H new ATOM 0 HD22 LEU A 63 -19.825 8.801 9.502 1.00 4.14 H new ATOM 0 HD23 LEU A 63 -20.421 7.136 9.702 1.00 4.14 H new ATOM 179 N TRP A 64 -17.204 4.037 8.661 1.00 63.23 N ATOM 180 CA TRP A 64 -17.338 2.707 9.257 1.00 33.52 C ATOM 181 C TRP A 64 -15.958 2.121 9.558 1.00 13.52 C ATOM 182 O TRP A 64 -15.749 1.468 10.571 1.00 25.40 O ATOM 183 CB TRP A 64 -18.150 1.742 8.345 1.00 25.20 C ATOM 184 CG TRP A 64 -17.468 1.332 7.056 1.00 43.23 C ATOM 185 CD1 TRP A 64 -17.614 1.897 5.832 1.00 11.14 C ATOM 186 CD2 TRP A 64 -16.534 0.251 6.889 1.00 1.52 C ATOM 187 NE1 TRP A 64 -16.814 1.252 4.920 1.00 62.20 N ATOM 188 CE2 TRP A 64 -16.144 0.235 5.549 1.00 15.53 C ATOM 189 CE3 TRP A 64 -15.992 -0.695 7.756 1.00 23.21 C ATOM 190 CZ2 TRP A 64 -15.223 -0.698 5.058 1.00 2.50 C ATOM 191 CZ3 TRP A 64 -15.094 -1.608 7.274 1.00 74.35 C ATOM 192 CH2 TRP A 64 -14.716 -1.604 5.938 1.00 1.45 C ATOM 0 H TRP A 64 -17.609 4.128 7.729 1.00 63.23 H new ATOM 0 HA TRP A 64 -17.891 2.818 10.190 1.00 33.52 H new ATOM 0 HB2 TRP A 64 -18.383 0.842 8.914 1.00 25.20 H new ATOM 0 HB3 TRP A 64 -19.099 2.217 8.098 1.00 25.20 H new ATOM 0 HD1 TRP A 64 -18.263 2.731 5.607 1.00 11.14 H new ATOM 0 HE1 TRP A 64 -16.732 1.492 3.932 1.00 62.20 H new ATOM 0 HE3 TRP A 64 -16.278 -0.708 8.798 1.00 23.21 H new ATOM 0 HZ2 TRP A 64 -14.926 -0.699 4.020 1.00 2.50 H new ATOM 0 HZ3 TRP A 64 -14.673 -2.343 7.943 1.00 74.35 H new ATOM 0 HH2 TRP A 64 -14.003 -2.337 5.589 1.00 1.45 H new ATOM 203 N LYS A 65 -15.008 2.437 8.696 1.00 55.25 N ATOM 204 CA LYS A 65 -13.669 1.911 8.784 1.00 63.21 C ATOM 205 C LYS A 65 -12.916 2.551 9.901 1.00 31.14 C ATOM 206 O LYS A 65 -12.063 1.940 10.509 1.00 14.21 O ATOM 207 CB LYS A 65 -12.954 2.074 7.452 1.00 53.04 C ATOM 208 CG LYS A 65 -12.673 0.762 6.787 1.00 74.41 C ATOM 209 CD LYS A 65 -11.265 0.305 7.039 1.00 44.54 C ATOM 210 CE LYS A 65 -11.032 -1.156 6.701 1.00 13.40 C ATOM 211 NZ LYS A 65 -10.985 -1.420 5.253 1.00 33.52 N1+ ATOM 0 H LYS A 65 -15.151 3.072 7.911 1.00 55.25 H new ATOM 0 HA LYS A 65 -13.724 0.845 9.006 1.00 63.21 H new ATOM 0 HB2 LYS A 65 -13.562 2.690 6.790 1.00 53.04 H new ATOM 0 HB3 LYS A 65 -12.016 2.606 7.610 1.00 53.04 H new ATOM 0 HG2 LYS A 65 -13.371 0.010 7.155 1.00 74.41 H new ATOM 0 HG3 LYS A 65 -12.840 0.854 5.714 1.00 74.41 H new ATOM 0 HD2 LYS A 65 -10.582 0.919 6.452 1.00 44.54 H new ATOM 0 HD3 LYS A 65 -11.020 0.470 8.088 1.00 44.54 H new ATOM 0 HE2 LYS A 65 -10.095 -1.481 7.153 1.00 13.40 H new ATOM 0 HE3 LYS A 65 -11.826 -1.756 7.147 1.00 13.40 H new ATOM 0 HZ1 LYS A 65 -10.823 -2.434 5.090 1.00 33.52 H new ATOM 0 HZ2 LYS A 65 -11.888 -1.139 4.819 1.00 33.52 H new ATOM 0 HZ3 LYS A 65 -10.211 -0.873 4.825 1.00 33.52 H new ATOM 225 N GLN A 66 -13.262 3.769 10.186 1.00 2.21 N ATOM 226 CA GLN A 66 -12.667 4.493 11.293 1.00 32.04 C ATOM 227 C GLN A 66 -13.073 3.834 12.580 1.00 23.01 C ATOM 228 O GLN A 66 -12.246 3.549 13.435 1.00 24.23 O ATOM 229 CB GLN A 66 -13.131 5.943 11.275 1.00 20.31 C ATOM 230 CG GLN A 66 -12.861 6.600 9.953 1.00 72.23 C ATOM 231 CD GLN A 66 -11.388 6.780 9.689 1.00 53.41 C ATOM 232 OE1 GLN A 66 -10.834 7.844 9.961 1.00 21.34 O ATOM 233 NE2 GLN A 66 -10.709 5.724 9.318 1.00 52.51 N ATOM 0 H GLN A 66 -13.962 4.298 9.666 1.00 2.21 H new ATOM 0 HA GLN A 66 -11.581 4.477 11.203 1.00 32.04 H new ATOM 0 HB2 GLN A 66 -14.199 5.985 11.490 1.00 20.31 H new ATOM 0 HB3 GLN A 66 -12.624 6.496 12.066 1.00 20.31 H new ATOM 0 HG2 GLN A 66 -13.299 5.999 9.156 1.00 72.23 H new ATOM 0 HG3 GLN A 66 -13.353 7.572 9.927 1.00 72.23 H new ATOM 0 HE21 GLN A 66 -11.197 4.855 9.099 1.00 52.51 H new ATOM 0 HE22 GLN A 66 -9.692 5.770 9.248 1.00 52.51 H new ATOM 242 N GLN A 67 -14.337 3.505 12.659 1.00 21.34 N ATOM 243 CA GLN A 67 -14.898 2.905 13.845 1.00 63.33 C ATOM 244 C GLN A 67 -14.362 1.511 14.025 1.00 20.34 C ATOM 245 O GLN A 67 -13.977 1.128 15.120 1.00 34.30 O ATOM 246 CB GLN A 67 -16.396 2.820 13.729 1.00 50.23 C ATOM 247 CG GLN A 67 -17.071 4.128 13.400 1.00 1.52 C ATOM 248 CD GLN A 67 -18.565 3.984 13.238 1.00 0.12 C ATOM 249 OE1 GLN A 67 -19.198 3.131 13.871 1.00 2.31 O ATOM 250 NE2 GLN A 67 -19.129 4.795 12.388 1.00 40.42 N ATOM 0 H GLN A 67 -15.008 3.645 11.903 1.00 21.34 H new ATOM 0 HA GLN A 67 -14.624 3.526 14.698 1.00 63.33 H new ATOM 0 HB2 GLN A 67 -16.648 2.091 12.958 1.00 50.23 H new ATOM 0 HB3 GLN A 67 -16.800 2.443 14.668 1.00 50.23 H new ATOM 0 HG2 GLN A 67 -16.863 4.849 14.190 1.00 1.52 H new ATOM 0 HG3 GLN A 67 -16.646 4.531 12.480 1.00 1.52 H new ATOM 0 HE21 GLN A 67 -18.565 5.483 11.889 1.00 40.42 H new ATOM 0 HE22 GLN A 67 -20.134 4.742 12.222 1.00 40.42 H new ATOM 259 N ALA A 68 -14.327 0.771 12.937 1.00 41.13 N ATOM 260 CA ALA A 68 -13.900 -0.610 12.943 1.00 53.42 C ATOM 261 C ALA A 68 -12.430 -0.742 13.309 1.00 2.32 C ATOM 262 O ALA A 68 -12.047 -1.637 14.064 1.00 54.32 O ATOM 263 CB ALA A 68 -14.174 -1.240 11.592 1.00 11.22 C ATOM 0 H ALA A 68 -14.597 1.115 12.016 1.00 41.13 H new ATOM 0 HA ALA A 68 -14.472 -1.138 13.706 1.00 53.42 H new ATOM 0 HB1 ALA A 68 -13.850 -2.281 11.603 1.00 11.22 H new ATOM 0 HB2 ALA A 68 -15.242 -1.195 11.379 1.00 11.22 H new ATOM 0 HB3 ALA A 68 -13.627 -0.698 10.820 1.00 11.22 H new ATOM 269 N LEU A 69 -11.624 0.176 12.824 1.00 31.20 N ATOM 270 CA LEU A 69 -10.197 0.113 13.056 1.00 23.32 C ATOM 271 C LEU A 69 -9.849 0.619 14.420 1.00 3.13 C ATOM 272 O LEU A 69 -9.055 0.009 15.143 1.00 64.12 O ATOM 273 CB LEU A 69 -9.431 0.883 11.999 1.00 23.35 C ATOM 274 CG LEU A 69 -9.445 0.290 10.601 1.00 63.01 C ATOM 275 CD1 LEU A 69 -8.661 1.165 9.674 1.00 2.12 C ATOM 276 CD2 LEU A 69 -8.877 -1.113 10.603 1.00 52.40 C ATOM 0 H LEU A 69 -11.931 0.974 12.267 1.00 31.20 H new ATOM 0 HA LEU A 69 -9.905 -0.935 12.992 1.00 23.32 H new ATOM 0 HB2 LEU A 69 -9.838 1.893 11.948 1.00 23.35 H new ATOM 0 HB3 LEU A 69 -8.394 0.973 12.323 1.00 23.35 H new ATOM 0 HG LEU A 69 -10.478 0.235 10.257 1.00 63.01 H new ATOM 0 HD11 LEU A 69 -8.673 0.736 8.672 1.00 2.12 H new ATOM 0 HD12 LEU A 69 -9.106 2.160 9.649 1.00 2.12 H new ATOM 0 HD13 LEU A 69 -7.632 1.237 10.025 1.00 2.12 H new ATOM 0 HD21 LEU A 69 -8.898 -1.516 9.590 1.00 52.40 H new ATOM 0 HD22 LEU A 69 -7.848 -1.089 10.962 1.00 52.40 H new ATOM 0 HD23 LEU A 69 -9.475 -1.747 11.258 1.00 52.40 H new ATOM 288 N MET A 70 -10.429 1.729 14.797 1.00 73.22 N ATOM 289 CA MET A 70 -10.167 2.275 16.105 1.00 44.11 C ATOM 290 C MET A 70 -10.757 1.418 17.205 1.00 31.13 C ATOM 291 O MET A 70 -10.307 1.481 18.338 1.00 41.54 O ATOM 292 CB MET A 70 -10.653 3.677 16.200 1.00 62.05 C ATOM 293 CG MET A 70 -10.013 4.626 15.215 1.00 45.41 C ATOM 294 SD MET A 70 -8.301 5.098 15.585 1.00 12.43 S ATOM 295 CE MET A 70 -7.369 3.639 15.107 1.00 1.34 C ATOM 0 H MET A 70 -11.079 2.268 14.225 1.00 73.22 H new ATOM 0 HA MET A 70 -9.086 2.277 16.246 1.00 44.11 H new ATOM 0 HB2 MET A 70 -11.732 3.686 16.046 1.00 62.05 H new ATOM 0 HB3 MET A 70 -10.472 4.044 17.210 1.00 62.05 H new ATOM 0 HG2 MET A 70 -10.040 4.168 14.226 1.00 45.41 H new ATOM 0 HG3 MET A 70 -10.618 5.531 15.164 1.00 45.41 H new ATOM 0 HE1 MET A 70 -6.464 3.942 14.581 1.00 1.34 H new ATOM 0 HE2 MET A 70 -7.098 3.072 15.998 1.00 1.34 H new ATOM 0 HE3 MET A 70 -7.978 3.016 14.452 1.00 1.34 H new ATOM 305 N LYS A 71 -11.768 0.625 16.877 1.00 42.31 N ATOM 306 CA LYS A 71 -12.334 -0.331 17.831 1.00 63.33 C ATOM 307 C LYS A 71 -11.277 -1.369 18.211 1.00 21.14 C ATOM 308 O LYS A 71 -11.189 -1.781 19.365 1.00 64.22 O ATOM 309 CB LYS A 71 -13.569 -1.033 17.252 1.00 62.03 C ATOM 310 CG LYS A 71 -14.286 -1.950 18.234 1.00 11.53 C ATOM 311 CD LYS A 71 -15.517 -2.575 17.606 1.00 12.43 C ATOM 312 CE LYS A 71 -16.296 -3.397 18.616 1.00 71.24 C ATOM 313 NZ LYS A 71 -17.556 -3.931 18.044 1.00 4.42 N1+ ATOM 0 H LYS A 71 -12.215 0.621 15.960 1.00 42.31 H new ATOM 0 HA LYS A 71 -12.644 0.219 18.719 1.00 63.33 H new ATOM 0 HB2 LYS A 71 -14.271 -0.277 16.900 1.00 62.03 H new ATOM 0 HB3 LYS A 71 -13.267 -1.616 16.382 1.00 62.03 H new ATOM 0 HG2 LYS A 71 -13.606 -2.735 18.565 1.00 11.53 H new ATOM 0 HG3 LYS A 71 -14.575 -1.384 19.120 1.00 11.53 H new ATOM 0 HD2 LYS A 71 -16.158 -1.792 17.200 1.00 12.43 H new ATOM 0 HD3 LYS A 71 -15.219 -3.209 16.771 1.00 12.43 H new ATOM 0 HE2 LYS A 71 -15.677 -4.224 18.965 1.00 71.24 H new ATOM 0 HE3 LYS A 71 -16.525 -2.781 19.486 1.00 71.24 H new ATOM 0 HZ1 LYS A 71 -18.057 -4.486 18.767 1.00 4.42 H new ATOM 0 HZ2 LYS A 71 -18.158 -3.142 17.734 1.00 4.42 H new ATOM 0 HZ3 LYS A 71 -17.337 -4.540 17.230 1.00 4.42 H new ATOM 327 N GLU A 72 -10.437 -1.743 17.240 1.00 4.31 N ATOM 328 CA GLU A 72 -9.374 -2.730 17.470 1.00 11.12 C ATOM 329 C GLU A 72 -8.337 -2.164 18.422 1.00 64.41 C ATOM 330 O GLU A 72 -7.700 -2.894 19.180 1.00 34.05 O ATOM 331 CB GLU A 72 -8.659 -3.100 16.171 1.00 65.20 C ATOM 332 CG GLU A 72 -9.560 -3.500 15.030 1.00 22.23 C ATOM 333 CD GLU A 72 -8.779 -4.004 13.843 1.00 74.30 C ATOM 334 OE1 GLU A 72 -7.827 -3.322 13.392 1.00 32.53 O1- ATOM 335 OE2 GLU A 72 -9.074 -5.123 13.368 1.00 73.34 O ATOM 0 H GLU A 72 -10.472 -1.378 16.288 1.00 4.31 H new ATOM 0 HA GLU A 72 -9.847 -3.618 17.889 1.00 11.12 H new ATOM 0 HB2 GLU A 72 -8.054 -2.250 15.854 1.00 65.20 H new ATOM 0 HB3 GLU A 72 -7.972 -3.922 16.375 1.00 65.20 H new ATOM 0 HG2 GLU A 72 -10.249 -4.275 15.366 1.00 22.23 H new ATOM 0 HG3 GLU A 72 -10.165 -2.645 14.729 1.00 22.23 H new ATOM 342 N LYS A 73 -8.184 -0.853 18.383 1.00 24.12 N ATOM 343 CA LYS A 73 -7.196 -0.167 19.197 1.00 13.02 C ATOM 344 C LYS A 73 -7.830 0.398 20.473 1.00 51.21 C ATOM 345 O LYS A 73 -7.186 1.110 21.231 1.00 43.14 O ATOM 346 CB LYS A 73 -6.521 0.952 18.389 1.00 52.52 C ATOM 347 CG LYS A 73 -5.868 0.493 17.086 1.00 72.44 C ATOM 348 CD LYS A 73 -4.791 -0.559 17.322 1.00 33.33 C ATOM 349 CE LYS A 73 -4.138 -0.995 16.016 1.00 61.22 C ATOM 350 NZ LYS A 73 -3.409 0.114 15.357 1.00 54.33 N1+ ATOM 0 H LYS A 73 -8.738 -0.236 17.789 1.00 24.12 H new ATOM 0 HA LYS A 73 -6.437 -0.891 19.491 1.00 13.02 H new ATOM 0 HB2 LYS A 73 -7.265 1.714 18.158 1.00 52.52 H new ATOM 0 HB3 LYS A 73 -5.763 1.425 19.013 1.00 52.52 H new ATOM 0 HG2 LYS A 73 -6.631 0.087 16.422 1.00 72.44 H new ATOM 0 HG3 LYS A 73 -5.429 1.352 16.579 1.00 72.44 H new ATOM 0 HD2 LYS A 73 -4.031 -0.159 17.994 1.00 33.33 H new ATOM 0 HD3 LYS A 73 -5.230 -1.425 17.817 1.00 33.33 H new ATOM 0 HE2 LYS A 73 -3.447 -1.815 16.213 1.00 61.22 H new ATOM 0 HE3 LYS A 73 -4.902 -1.378 15.340 1.00 61.22 H new ATOM 0 HZ1 LYS A 73 -2.818 -0.266 14.591 1.00 54.33 H new ATOM 0 HZ2 LYS A 73 -4.092 0.793 14.963 1.00 54.33 H new ATOM 0 HZ3 LYS A 73 -2.805 0.595 16.054 1.00 54.33 H new ATOM 364 N GLY A 74 -9.100 0.104 20.673 1.00 4.23 N ATOM 365 CA GLY A 74 -9.781 0.490 21.891 1.00 34.14 C ATOM 366 C GLY A 74 -10.197 1.957 21.969 1.00 30.35 C ATOM 367 O GLY A 74 -10.359 2.484 23.066 1.00 0.53 O ATOM 0 H GLY A 74 -9.681 -0.402 20.005 1.00 4.23 H new ATOM 0 HA2 GLY A 74 -10.671 -0.129 22.002 1.00 34.14 H new ATOM 0 HA3 GLY A 74 -9.131 0.268 22.737 1.00 34.14 H new ATOM 371 N LEU A 75 -10.352 2.624 20.837 1.00 32.45 N ATOM 372 CA LEU A 75 -10.830 4.009 20.845 1.00 31.51 C ATOM 373 C LEU A 75 -12.345 4.048 20.874 1.00 72.23 C ATOM 374 O LEU A 75 -12.944 4.805 21.628 1.00 3.31 O ATOM 375 CB LEU A 75 -10.303 4.842 19.668 1.00 11.21 C ATOM 376 CG LEU A 75 -8.816 5.203 19.686 1.00 2.21 C ATOM 377 CD1 LEU A 75 -7.928 4.023 19.346 1.00 42.42 C ATOM 378 CD2 LEU A 75 -8.548 6.373 18.776 1.00 23.41 C ATOM 0 H LEU A 75 -10.159 2.242 19.911 1.00 32.45 H new ATOM 0 HA LEU A 75 -10.432 4.463 21.752 1.00 31.51 H new ATOM 0 HB2 LEU A 75 -10.508 4.296 18.747 1.00 11.21 H new ATOM 0 HB3 LEU A 75 -10.876 5.768 19.624 1.00 11.21 H new ATOM 0 HG LEU A 75 -8.564 5.492 20.706 1.00 2.21 H new ATOM 0 HD11 LEU A 75 -6.884 4.334 19.373 1.00 42.42 H new ATOM 0 HD12 LEU A 75 -8.088 3.226 20.072 1.00 42.42 H new ATOM 0 HD13 LEU A 75 -8.173 3.659 18.348 1.00 42.42 H new ATOM 0 HD21 LEU A 75 -7.486 6.617 18.800 1.00 23.41 H new ATOM 0 HD22 LEU A 75 -8.838 6.116 17.757 1.00 23.41 H new ATOM 0 HD23 LEU A 75 -9.126 7.234 19.111 1.00 23.41 H new ATOM 390 N PHE A 76 -12.955 3.224 20.056 1.00 70.35 N ATOM 391 CA PHE A 76 -14.397 3.110 20.029 1.00 34.42 C ATOM 392 C PHE A 76 -14.822 2.000 20.949 1.00 41.31 C ATOM 393 O PHE A 76 -14.804 0.823 20.575 1.00 71.24 O ATOM 394 CB PHE A 76 -14.936 2.870 18.605 1.00 12.13 C ATOM 395 CG PHE A 76 -14.893 4.080 17.710 1.00 54.03 C ATOM 396 CD1 PHE A 76 -13.740 4.438 17.052 1.00 32.14 C ATOM 397 CD2 PHE A 76 -16.022 4.855 17.530 1.00 63.45 C ATOM 398 CE1 PHE A 76 -13.706 5.548 16.230 1.00 72.03 C ATOM 399 CE2 PHE A 76 -15.997 5.965 16.712 1.00 1.21 C ATOM 400 CZ PHE A 76 -14.835 6.311 16.061 1.00 33.13 C ATOM 0 H PHE A 76 -12.472 2.617 19.394 1.00 70.35 H new ATOM 0 HA PHE A 76 -14.819 4.056 20.369 1.00 34.42 H new ATOM 0 HB2 PHE A 76 -14.359 2.070 18.141 1.00 12.13 H new ATOM 0 HB3 PHE A 76 -15.966 2.521 18.674 1.00 12.13 H new ATOM 0 HD1 PHE A 76 -12.848 3.843 17.180 1.00 32.14 H new ATOM 0 HD2 PHE A 76 -16.937 4.588 18.037 1.00 63.45 H new ATOM 0 HE1 PHE A 76 -12.792 5.815 15.721 1.00 72.03 H new ATOM 0 HE2 PHE A 76 -16.888 6.562 16.583 1.00 1.21 H new ATOM 0 HZ PHE A 76 -14.811 7.180 15.420 1.00 33.13 H new HETATM 410 N NH2 A 77 -15.131 2.346 22.164 1.00 14.10 N TER 413 NH2 A 77