USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 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 -133:sc= -2.88! (180deg=-7.21!) USER MOD Single : A 54 THR OG1 : rot -170:sc= 0.848 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 1.24 K(o=1.2,f=-0.097) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN :FLIP amide:sc= -1.06 F(o=-2.5!,f=-1.1) USER MOD Single : A 67 GLN : amide:sc= -1.24 X(o=-1.2,f=-0.92) USER MOD Single : A 70 MET CE :methyl 166:sc= -3.83! (180deg=-4.22!) USER MOD Single : A 71 LYS NZ :NH3+ 144:sc= 0.0324 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 -0.277 -0.182 4.275 1.00 34.44 C HETATM 2 O ACE A 52 -0.565 0.159 3.115 1.00 3.31 O HETATM 3 CH3 ACE A 52 0.469 -1.461 4.548 1.00 54.53 C HETATM 0 H1 ACE A 52 1.407 -1.234 5.055 1.00 54.53 H new HETATM 0 H2 ACE A 52 -0.138 -2.108 5.181 1.00 54.53 H new HETATM 0 H3 ACE A 52 0.679 -1.968 3.606 1.00 54.53 H new ATOM 7 N MET A 53 -0.589 0.546 5.324 1.00 71.24 N ATOM 8 CA MET A 53 -1.319 1.785 5.192 1.00 34.32 C ATOM 9 C MET A 53 -0.758 2.797 6.150 1.00 21.33 C ATOM 10 O MET A 53 -0.227 2.432 7.204 1.00 62.02 O ATOM 11 CB MET A 53 -2.821 1.581 5.468 1.00 11.15 C ATOM 12 CG MET A 53 -3.163 1.154 6.891 1.00 33.12 C ATOM 13 SD MET A 53 -4.922 0.896 7.143 1.00 4.43 S ATOM 14 CE MET A 53 -5.529 2.535 6.808 1.00 50.33 C ATOM 0 H MET A 53 -0.346 0.298 6.283 1.00 71.24 H new ATOM 0 HA MET A 53 -1.211 2.142 4.168 1.00 34.32 H new ATOM 0 HB2 MET A 53 -3.345 2.511 5.248 1.00 11.15 H new ATOM 0 HB3 MET A 53 -3.203 0.829 4.777 1.00 11.15 H new ATOM 0 HG2 MET A 53 -2.629 0.233 7.126 1.00 33.12 H new ATOM 0 HG3 MET A 53 -2.810 1.914 7.587 1.00 33.12 H new ATOM 0 HE1 MET A 53 -6.230 2.830 7.589 1.00 50.33 H new ATOM 0 HE2 MET A 53 -4.694 3.235 6.786 1.00 50.33 H new ATOM 0 HE3 MET A 53 -6.036 2.545 5.843 1.00 50.33 H new ATOM 24 N THR A 54 -0.821 4.036 5.782 1.00 62.35 N ATOM 25 CA THR A 54 -0.380 5.097 6.639 1.00 61.24 C ATOM 26 C THR A 54 -1.534 5.495 7.555 1.00 51.25 C ATOM 27 O THR A 54 -2.668 4.968 7.430 1.00 71.04 O ATOM 28 CB THR A 54 0.033 6.329 5.804 1.00 52.21 C ATOM 29 OG1 THR A 54 -1.093 6.778 5.038 1.00 25.24 O ATOM 30 CG2 THR A 54 1.179 6.002 4.863 1.00 53.12 C ATOM 0 H THR A 54 -1.180 4.345 4.878 1.00 62.35 H new ATOM 0 HA THR A 54 0.477 4.754 7.218 1.00 61.24 H new ATOM 0 HB THR A 54 0.365 7.110 6.488 1.00 52.21 H new ATOM 0 HG1 THR A 54 -0.800 7.455 4.392 1.00 25.24 H new ATOM 0 HG21 THR A 54 1.445 6.891 4.291 1.00 53.12 H new ATOM 0 HG22 THR A 54 2.042 5.672 5.441 1.00 53.12 H new ATOM 0 HG23 THR A 54 0.874 5.209 4.181 1.00 53.12 H new ATOM 38 N ARG A 55 -1.282 6.396 8.462 1.00 21.05 N ATOM 39 CA ARG A 55 -2.339 6.923 9.284 1.00 10.23 C ATOM 40 C ARG A 55 -3.093 8.005 8.527 1.00 70.41 C ATOM 41 O ARG A 55 -4.261 8.267 8.802 1.00 14.22 O ATOM 42 CB ARG A 55 -1.844 7.398 10.648 1.00 44.22 C ATOM 43 CG ARG A 55 -1.485 6.262 11.609 1.00 62.04 C ATOM 44 CD ARG A 55 -2.692 5.360 11.858 1.00 14.23 C ATOM 45 NE ARG A 55 -2.462 4.339 12.897 1.00 43.15 N ATOM 46 CZ ARG A 55 -3.234 3.247 13.081 1.00 3.43 C ATOM 47 NH1 ARG A 55 -4.114 2.877 12.158 1.00 42.33 N1+ ATOM 48 NH2 ARG A 55 -3.079 2.485 14.153 1.00 52.43 N ATOM 0 H ARG A 55 -0.357 6.781 8.652 1.00 21.05 H new ATOM 0 HA ARG A 55 -3.034 6.112 9.501 1.00 10.23 H new ATOM 0 HB2 ARG A 55 -0.968 8.030 10.505 1.00 44.22 H new ATOM 0 HB3 ARG A 55 -2.614 8.019 11.107 1.00 44.22 H new ATOM 0 HG2 ARG A 55 -0.666 5.674 11.195 1.00 62.04 H new ATOM 0 HG3 ARG A 55 -1.134 6.676 12.554 1.00 62.04 H new ATOM 0 HD2 ARG A 55 -3.542 5.977 12.149 1.00 14.23 H new ATOM 0 HD3 ARG A 55 -2.962 4.863 10.926 1.00 14.23 H new ATOM 0 HE ARG A 55 -1.664 4.467 13.520 1.00 43.15 H new ATOM 0 HH11 ARG A 55 -4.212 3.420 11.300 1.00 42.33 H new ATOM 0 HH12 ARG A 55 -4.692 2.050 12.307 1.00 42.33 H new ATOM 0 HH21 ARG A 55 -2.371 2.721 14.849 1.00 52.43 H new ATOM 0 HH22 ARG A 55 -3.667 1.662 14.283 1.00 52.43 H new ATOM 62 N SER A 56 -2.433 8.609 7.550 1.00 35.54 N ATOM 63 CA SER A 56 -3.088 9.529 6.652 1.00 62.14 C ATOM 64 C SER A 56 -4.109 8.763 5.807 1.00 10.14 C ATOM 65 O SER A 56 -5.206 9.248 5.556 1.00 40.13 O ATOM 66 CB SER A 56 -2.073 10.222 5.757 1.00 4.52 C ATOM 67 OG SER A 56 -1.099 10.901 6.530 1.00 4.23 O ATOM 0 H SER A 56 -1.439 8.473 7.364 1.00 35.54 H new ATOM 0 HA SER A 56 -3.599 10.296 7.234 1.00 62.14 H new ATOM 0 HB2 SER A 56 -1.587 9.488 5.115 1.00 4.52 H new ATOM 0 HB3 SER A 56 -2.582 10.930 5.103 1.00 4.52 H new ATOM 0 HG SER A 56 -0.455 11.338 5.934 1.00 4.23 H new ATOM 73 N ALA A 57 -3.751 7.540 5.404 1.00 71.02 N ATOM 74 CA ALA A 57 -4.664 6.676 4.676 1.00 2.25 C ATOM 75 C ALA A 57 -5.861 6.372 5.543 1.00 21.02 C ATOM 76 O ALA A 57 -6.980 6.353 5.067 1.00 44.24 O ATOM 77 CB ALA A 57 -3.982 5.391 4.256 1.00 34.22 C ATOM 0 H ALA A 57 -2.832 7.132 5.574 1.00 71.02 H new ATOM 0 HA ALA A 57 -4.988 7.192 3.772 1.00 2.25 H new ATOM 0 HB1 ALA A 57 -4.690 4.764 3.713 1.00 34.22 H new ATOM 0 HB2 ALA A 57 -3.134 5.623 3.612 1.00 34.22 H new ATOM 0 HB3 ALA A 57 -3.631 4.860 5.140 1.00 34.22 H new ATOM 83 N PHE A 58 -5.606 6.189 6.835 1.00 4.42 N ATOM 84 CA PHE A 58 -6.660 5.970 7.814 1.00 33.21 C ATOM 85 C PHE A 58 -7.616 7.151 7.842 1.00 42.12 C ATOM 86 O PHE A 58 -8.810 6.977 7.838 1.00 54.45 O ATOM 87 CB PHE A 58 -6.069 5.718 9.211 1.00 34.32 C ATOM 88 CG PHE A 58 -7.056 5.832 10.354 1.00 42.14 C ATOM 89 CD1 PHE A 58 -7.843 4.760 10.739 1.00 64.42 C ATOM 90 CD2 PHE A 58 -7.204 7.039 11.031 1.00 41.45 C ATOM 91 CE1 PHE A 58 -8.751 4.894 11.772 1.00 53.02 C ATOM 92 CE2 PHE A 58 -8.108 7.172 12.054 1.00 64.14 C ATOM 93 CZ PHE A 58 -8.882 6.102 12.423 1.00 35.24 C ATOM 0 H PHE A 58 -4.665 6.189 7.230 1.00 4.42 H new ATOM 0 HA PHE A 58 -7.218 5.082 7.518 1.00 33.21 H new ATOM 0 HB2 PHE A 58 -5.630 4.721 9.229 1.00 34.32 H new ATOM 0 HB3 PHE A 58 -5.258 6.427 9.379 1.00 34.32 H new ATOM 0 HD1 PHE A 58 -7.747 3.813 10.229 1.00 64.42 H new ATOM 0 HD2 PHE A 58 -6.597 7.885 10.746 1.00 41.45 H new ATOM 0 HE1 PHE A 58 -9.358 4.052 12.069 1.00 53.02 H new ATOM 0 HE2 PHE A 58 -8.210 8.117 12.567 1.00 64.14 H new ATOM 0 HZ PHE A 58 -9.596 6.206 13.226 1.00 35.24 H new ATOM 103 N ALA A 59 -7.068 8.346 7.819 1.00 2.34 N ATOM 104 CA ALA A 59 -7.862 9.567 7.865 1.00 35.32 C ATOM 105 C ALA A 59 -8.680 9.759 6.574 1.00 43.35 C ATOM 106 O ALA A 59 -9.578 10.606 6.507 1.00 52.35 O ATOM 107 CB ALA A 59 -6.963 10.762 8.116 1.00 14.03 C ATOM 0 H ALA A 59 -6.062 8.505 7.768 1.00 2.34 H new ATOM 0 HA ALA A 59 -8.571 9.480 8.688 1.00 35.32 H new ATOM 0 HB1 ALA A 59 -7.565 11.670 8.149 1.00 14.03 H new ATOM 0 HB2 ALA A 59 -6.446 10.635 9.067 1.00 14.03 H new ATOM 0 HB3 ALA A 59 -6.230 10.841 7.313 1.00 14.03 H new ATOM 113 N ASN A 60 -8.355 8.982 5.557 1.00 63.21 N ATOM 114 CA ASN A 60 -9.068 9.011 4.284 1.00 34.31 C ATOM 115 C ASN A 60 -10.071 7.872 4.203 1.00 44.24 C ATOM 116 O ASN A 60 -10.760 7.700 3.188 1.00 3.45 O ATOM 117 CB ASN A 60 -8.100 8.926 3.087 1.00 2.04 C ATOM 118 CG ASN A 60 -7.385 10.231 2.767 1.00 13.31 C ATOM 119 OD1 ASN A 60 -7.853 11.020 1.960 1.00 23.42 O ATOM 120 ND2 ASN A 60 -6.273 10.483 3.404 1.00 54.23 N ATOM 0 H ASN A 60 -7.588 8.310 5.586 1.00 63.21 H new ATOM 0 HA ASN A 60 -9.595 9.964 4.235 1.00 34.31 H new ATOM 0 HB2 ASN A 60 -7.355 8.157 3.291 1.00 2.04 H new ATOM 0 HB3 ASN A 60 -8.656 8.605 2.207 1.00 2.04 H new ATOM 0 HD21 ASN A 60 -5.774 11.356 3.233 1.00 54.23 H new ATOM 0 HD22 ASN A 60 -5.904 9.807 4.073 1.00 54.23 H new ATOM 127 N LEU A 61 -10.144 7.076 5.246 1.00 63.24 N ATOM 128 CA LEU A 61 -11.071 5.976 5.281 1.00 72.13 C ATOM 129 C LEU A 61 -12.461 6.430 5.698 1.00 30.25 C ATOM 130 O LEU A 61 -12.612 7.448 6.374 1.00 22.31 O ATOM 131 CB LEU A 61 -10.568 4.905 6.217 1.00 35.44 C ATOM 132 CG LEU A 61 -9.202 4.349 5.888 1.00 21.43 C ATOM 133 CD1 LEU A 61 -8.864 3.266 6.843 1.00 71.33 C ATOM 134 CD2 LEU A 61 -9.129 3.849 4.458 1.00 14.31 C ATOM 0 H LEU A 61 -9.569 7.174 6.083 1.00 63.24 H new ATOM 0 HA LEU A 61 -11.145 5.567 4.273 1.00 72.13 H new ATOM 0 HB2 LEU A 61 -10.543 5.312 7.228 1.00 35.44 H new ATOM 0 HB3 LEU A 61 -11.285 4.084 6.222 1.00 35.44 H new ATOM 0 HG LEU A 61 -8.472 5.153 5.982 1.00 21.43 H new ATOM 0 HD11 LEU A 61 -7.879 2.865 6.605 1.00 71.33 H new ATOM 0 HD12 LEU A 61 -8.858 3.664 7.858 1.00 71.33 H new ATOM 0 HD13 LEU A 61 -9.606 2.471 6.769 1.00 71.33 H new ATOM 0 HD21 LEU A 61 -8.131 3.457 4.260 1.00 14.31 H new ATOM 0 HD22 LEU A 61 -9.865 3.059 4.311 1.00 14.31 H new ATOM 0 HD23 LEU A 61 -9.338 4.671 3.774 1.00 14.31 H new ATOM 146 N PRO A 62 -13.498 5.683 5.266 1.00 55.42 N ATOM 147 CA PRO A 62 -14.887 5.969 5.616 1.00 44.34 C ATOM 148 C PRO A 62 -15.127 5.855 7.117 1.00 74.11 C ATOM 149 O PRO A 62 -14.369 5.174 7.821 1.00 71.21 O ATOM 150 CB PRO A 62 -15.681 4.895 4.869 1.00 1.32 C ATOM 151 CG PRO A 62 -14.694 3.835 4.544 1.00 23.41 C ATOM 152 CD PRO A 62 -13.382 4.512 4.390 1.00 50.13 C ATOM 0 HA PRO A 62 -15.174 6.986 5.347 1.00 44.34 H new ATOM 0 HB2 PRO A 62 -16.490 4.504 5.486 1.00 1.32 H new ATOM 0 HB3 PRO A 62 -16.136 5.300 3.965 1.00 1.32 H new ATOM 0 HG2 PRO A 62 -14.654 3.087 5.336 1.00 23.41 H new ATOM 0 HG3 PRO A 62 -14.972 3.315 3.627 1.00 23.41 H new ATOM 0 HD2 PRO A 62 -12.558 3.865 4.691 1.00 50.13 H new ATOM 0 HD3 PRO A 62 -13.198 4.801 3.355 1.00 50.13 H new ATOM 160 N LEU A 63 -16.197 6.483 7.588 1.00 64.50 N ATOM 161 CA LEU A 63 -16.555 6.531 9.011 1.00 73.24 C ATOM 162 C LEU A 63 -16.617 5.147 9.633 1.00 30.42 C ATOM 163 O LEU A 63 -16.106 4.931 10.741 1.00 24.44 O ATOM 164 CB LEU A 63 -17.898 7.218 9.192 1.00 14.22 C ATOM 165 CG LEU A 63 -18.348 7.452 10.642 1.00 65.25 C ATOM 166 CD1 LEU A 63 -17.377 8.365 11.377 1.00 42.43 C ATOM 167 CD2 LEU A 63 -19.750 8.026 10.677 1.00 12.43 C ATOM 0 H LEU A 63 -16.854 6.982 6.988 1.00 64.50 H new ATOM 0 HA LEU A 63 -15.773 7.096 9.517 1.00 73.24 H new ATOM 0 HB2 LEU A 63 -17.861 8.182 8.684 1.00 14.22 H new ATOM 0 HB3 LEU A 63 -18.659 6.622 8.689 1.00 14.22 H new ATOM 0 HG LEU A 63 -18.355 6.489 11.152 1.00 65.25 H new ATOM 0 HD11 LEU A 63 -17.721 8.513 12.401 1.00 42.43 H new ATOM 0 HD12 LEU A 63 -16.387 7.909 11.389 1.00 42.43 H new ATOM 0 HD13 LEU A 63 -17.327 9.328 10.868 1.00 42.43 H new ATOM 0 HD21 LEU A 63 -20.052 8.185 11.712 1.00 12.43 H new ATOM 0 HD22 LEU A 63 -19.767 8.976 10.144 1.00 12.43 H new ATOM 0 HD23 LEU A 63 -20.440 7.330 10.201 1.00 12.43 H new ATOM 179 N TRP A 64 -17.206 4.205 8.914 1.00 62.11 N ATOM 180 CA TRP A 64 -17.332 2.853 9.413 1.00 4.13 C ATOM 181 C TRP A 64 -15.956 2.234 9.633 1.00 10.31 C ATOM 182 O TRP A 64 -15.751 1.479 10.582 1.00 32.31 O ATOM 183 CB TRP A 64 -18.201 1.968 8.491 1.00 14.41 C ATOM 184 CG TRP A 64 -17.597 1.626 7.155 1.00 23.41 C ATOM 185 CD1 TRP A 64 -17.796 2.261 5.974 1.00 15.55 C ATOM 186 CD2 TRP A 64 -16.699 0.537 6.878 1.00 13.13 C ATOM 187 NE1 TRP A 64 -17.066 1.642 4.989 1.00 42.15 N ATOM 188 CE2 TRP A 64 -16.399 0.582 5.516 1.00 12.42 C ATOM 189 CE3 TRP A 64 -16.121 -0.461 7.663 1.00 14.11 C ATOM 190 CZ2 TRP A 64 -15.553 -0.341 4.905 1.00 42.42 C ATOM 191 CZ3 TRP A 64 -15.279 -1.370 7.065 1.00 73.12 C ATOM 192 CH2 TRP A 64 -15.001 -1.307 5.696 1.00 11.50 C ATOM 0 H TRP A 64 -17.602 4.355 7.986 1.00 62.11 H new ATOM 0 HA TRP A 64 -17.846 2.906 10.373 1.00 4.13 H new ATOM 0 HB2 TRP A 64 -18.426 1.039 9.016 1.00 14.41 H new ATOM 0 HB3 TRP A 64 -19.150 2.476 8.321 1.00 14.41 H new ATOM 0 HD1 TRP A 64 -18.432 3.122 5.830 1.00 15.55 H new ATOM 0 HE1 TRP A 64 -17.030 1.933 4.012 1.00 42.15 H new ATOM 0 HE3 TRP A 64 -16.331 -0.519 8.721 1.00 14.11 H new ATOM 0 HZ2 TRP A 64 -15.342 -0.294 3.847 1.00 42.42 H new ATOM 0 HZ3 TRP A 64 -14.825 -2.146 7.663 1.00 73.12 H new ATOM 0 HH2 TRP A 64 -14.337 -2.036 5.256 1.00 11.50 H new ATOM 203 N LYS A 65 -15.005 2.617 8.792 1.00 35.11 N ATOM 204 CA LYS A 65 -13.654 2.104 8.878 1.00 54.40 C ATOM 205 C LYS A 65 -12.940 2.700 10.035 1.00 20.32 C ATOM 206 O LYS A 65 -12.118 2.056 10.654 1.00 15.54 O ATOM 207 CB LYS A 65 -12.851 2.356 7.614 1.00 45.53 C ATOM 208 CG LYS A 65 -12.882 1.242 6.631 1.00 34.20 C ATOM 209 CD LYS A 65 -11.713 1.363 5.698 1.00 60.53 C ATOM 210 CE LYS A 65 -11.380 0.043 5.057 1.00 1.31 C ATOM 211 NZ LYS A 65 -10.324 0.182 4.037 1.00 54.13 N1+ ATOM 0 H LYS A 65 -15.151 3.288 8.038 1.00 35.11 H new ATOM 0 HA LYS A 65 -13.744 1.026 9.009 1.00 54.40 H new ATOM 0 HB2 LYS A 65 -13.228 3.258 7.133 1.00 45.53 H new ATOM 0 HB3 LYS A 65 -11.815 2.551 7.890 1.00 45.53 H new ATOM 0 HG2 LYS A 65 -12.849 0.284 7.150 1.00 34.20 H new ATOM 0 HG3 LYS A 65 -13.815 1.267 6.067 1.00 34.20 H new ATOM 0 HD2 LYS A 65 -11.938 2.098 4.925 1.00 60.53 H new ATOM 0 HD3 LYS A 65 -10.846 1.732 6.246 1.00 60.53 H new ATOM 0 HE2 LYS A 65 -11.056 -0.662 5.823 1.00 1.31 H new ATOM 0 HE3 LYS A 65 -12.276 -0.375 4.598 1.00 1.31 H new ATOM 0 HZ1 LYS A 65 -10.122 -0.748 3.618 1.00 54.13 H new ATOM 0 HZ2 LYS A 65 -10.643 0.835 3.293 1.00 54.13 H new ATOM 0 HZ3 LYS A 65 -9.461 0.557 4.480 1.00 54.13 H new ATOM 225 N GLN A 66 -13.272 3.924 10.337 1.00 72.22 N ATOM 226 CA GLN A 66 -12.661 4.623 11.444 1.00 64.44 C ATOM 227 C GLN A 66 -13.013 3.924 12.718 1.00 53.02 C ATOM 228 O GLN A 66 -12.165 3.682 13.563 1.00 50.43 O ATOM 229 CB GLN A 66 -13.132 6.069 11.475 1.00 3.51 C ATOM 230 CG GLN A 66 -12.894 6.772 10.161 1.00 0.35 C ATOM 231 CD GLN A 66 -11.429 6.943 9.840 1.00 70.01 C ATOM 232 OE1 GLN A 66 -10.784 5.890 9.395 1.00 60.45 O flip ATOM 233 NE2 GLN A 66 -10.847 7.978 10.123 1.00 21.14 N flip ATOM 0 H GLN A 66 -13.970 4.467 9.829 1.00 72.22 H new ATOM 0 HA GLN A 66 -11.578 4.624 11.325 1.00 64.44 H new ATOM 0 HB2 GLN A 66 -14.195 6.098 11.714 1.00 3.51 H new ATOM 0 HB3 GLN A 66 -12.612 6.602 12.270 1.00 3.51 H new ATOM 0 HG2 GLN A 66 -13.372 6.207 9.361 1.00 0.35 H new ATOM 0 HG3 GLN A 66 -13.371 7.752 10.188 1.00 0.35 H new ATOM 0 HE21 GLN A 66 -11.373 8.781 10.467 1.00 21.14 H new ATOM 0 HE22 GLN A 66 -9.835 8.040 10.016 1.00 21.14 H new ATOM 242 N GLN A 67 -14.246 3.505 12.803 1.00 53.33 N ATOM 243 CA GLN A 67 -14.711 2.840 13.982 1.00 75.42 C ATOM 244 C GLN A 67 -14.164 1.440 14.047 1.00 51.44 C ATOM 245 O GLN A 67 -13.683 1.020 15.073 1.00 54.34 O ATOM 246 CB GLN A 67 -16.216 2.815 14.032 1.00 22.21 C ATOM 247 CG GLN A 67 -16.826 4.174 13.813 1.00 32.23 C ATOM 248 CD GLN A 67 -18.296 4.220 14.096 1.00 4.44 C ATOM 249 OE1 GLN A 67 -18.808 3.493 14.954 1.00 33.41 O ATOM 250 NE2 GLN A 67 -18.983 5.047 13.380 1.00 4.11 N ATOM 0 H GLN A 67 -14.945 3.614 12.068 1.00 53.33 H new ATOM 0 HA GLN A 67 -14.351 3.398 14.846 1.00 75.42 H new ATOM 0 HB2 GLN A 67 -16.589 2.127 13.274 1.00 22.21 H new ATOM 0 HB3 GLN A 67 -16.537 2.428 14.999 1.00 22.21 H new ATOM 0 HG2 GLN A 67 -16.318 4.899 14.450 1.00 32.23 H new ATOM 0 HG3 GLN A 67 -16.653 4.480 12.781 1.00 32.23 H new ATOM 0 HE21 GLN A 67 -18.517 5.628 12.683 1.00 4.11 H new ATOM 0 HE22 GLN A 67 -19.992 5.119 13.512 1.00 4.11 H new ATOM 259 N ALA A 68 -14.186 0.754 12.920 1.00 52.21 N ATOM 260 CA ALA A 68 -13.752 -0.633 12.835 1.00 31.13 C ATOM 261 C ALA A 68 -12.261 -0.792 13.118 1.00 11.43 C ATOM 262 O ALA A 68 -11.828 -1.806 13.683 1.00 35.31 O ATOM 263 CB ALA A 68 -14.099 -1.198 11.470 1.00 5.25 C ATOM 0 H ALA A 68 -14.506 1.142 12.033 1.00 52.21 H new ATOM 0 HA ALA A 68 -14.281 -1.193 13.606 1.00 31.13 H new ATOM 0 HB1 ALA A 68 -13.772 -2.236 11.412 1.00 5.25 H new ATOM 0 HB2 ALA A 68 -15.177 -1.148 11.319 1.00 5.25 H new ATOM 0 HB3 ALA A 68 -13.597 -0.616 10.697 1.00 5.25 H new ATOM 269 N LEU A 69 -11.489 0.209 12.754 1.00 44.20 N ATOM 270 CA LEU A 69 -10.057 0.162 12.939 1.00 70.43 C ATOM 271 C LEU A 69 -9.672 0.642 14.317 1.00 31.44 C ATOM 272 O LEU A 69 -8.886 0.004 15.010 1.00 53.33 O ATOM 273 CB LEU A 69 -9.356 0.958 11.854 1.00 61.41 C ATOM 274 CG LEU A 69 -9.456 0.365 10.445 1.00 64.22 C ATOM 275 CD1 LEU A 69 -8.797 1.270 9.460 1.00 43.01 C ATOM 276 CD2 LEU A 69 -8.814 -1.008 10.406 1.00 52.22 C ATOM 0 H LEU A 69 -11.832 1.069 12.326 1.00 44.20 H new ATOM 0 HA LEU A 69 -9.732 -0.875 12.856 1.00 70.43 H new ATOM 0 HB2 LEU A 69 -9.772 1.965 11.838 1.00 61.41 H new ATOM 0 HB3 LEU A 69 -8.303 1.053 12.118 1.00 61.41 H new ATOM 0 HG LEU A 69 -10.509 0.265 10.181 1.00 64.22 H new ATOM 0 HD11 LEU A 69 -8.874 0.839 8.462 1.00 43.01 H new ATOM 0 HD12 LEU A 69 -9.289 2.243 9.474 1.00 43.01 H new ATOM 0 HD13 LEU A 69 -7.746 1.391 9.723 1.00 43.01 H new ATOM 0 HD21 LEU A 69 -8.892 -1.418 9.399 1.00 52.22 H new ATOM 0 HD22 LEU A 69 -7.763 -0.926 10.684 1.00 52.22 H new ATOM 0 HD23 LEU A 69 -9.324 -1.668 11.107 1.00 52.22 H new ATOM 288 N MET A 70 -10.245 1.756 14.737 1.00 53.43 N ATOM 289 CA MET A 70 -9.990 2.272 16.081 1.00 45.22 C ATOM 290 C MET A 70 -10.575 1.358 17.148 1.00 10.42 C ATOM 291 O MET A 70 -10.194 1.435 18.313 1.00 73.30 O ATOM 292 CB MET A 70 -10.528 3.663 16.239 1.00 74.22 C ATOM 293 CG MET A 70 -9.903 4.699 15.321 1.00 11.24 C ATOM 294 SD MET A 70 -8.237 5.268 15.796 1.00 42.52 S ATOM 295 CE MET A 70 -7.199 3.912 15.236 1.00 51.33 C ATOM 0 H MET A 70 -10.885 2.320 14.177 1.00 53.43 H new ATOM 0 HA MET A 70 -8.909 2.303 16.214 1.00 45.22 H new ATOM 0 HB2 MET A 70 -11.603 3.643 16.062 1.00 74.22 H new ATOM 0 HB3 MET A 70 -10.381 3.978 17.272 1.00 74.22 H new ATOM 0 HG2 MET A 70 -9.852 4.283 14.315 1.00 11.24 H new ATOM 0 HG3 MET A 70 -10.564 5.564 15.276 1.00 11.24 H new ATOM 0 HE1 MET A 70 -6.156 4.229 15.234 1.00 51.33 H new ATOM 0 HE2 MET A 70 -7.319 3.061 15.907 1.00 51.33 H new ATOM 0 HE3 MET A 70 -7.492 3.622 14.227 1.00 51.33 H new ATOM 305 N LYS A 71 -11.521 0.518 16.756 1.00 52.21 N ATOM 306 CA LYS A 71 -12.066 -0.517 17.627 1.00 11.25 C ATOM 307 C LYS A 71 -10.956 -1.451 18.088 1.00 24.32 C ATOM 308 O LYS A 71 -10.909 -1.837 19.253 1.00 31.04 O ATOM 309 CB LYS A 71 -13.151 -1.315 16.894 1.00 14.53 C ATOM 310 CG LYS A 71 -13.753 -2.464 17.683 1.00 53.50 C ATOM 311 CD LYS A 71 -14.359 -1.983 18.977 1.00 22.21 C ATOM 312 CE LYS A 71 -15.024 -3.103 19.738 1.00 73.30 C ATOM 313 NZ LYS A 71 -15.540 -2.642 21.041 1.00 1.44 N1+ ATOM 0 H LYS A 71 -11.934 0.533 15.824 1.00 52.21 H new ATOM 0 HA LYS A 71 -12.512 -0.038 18.499 1.00 11.25 H new ATOM 0 HB2 LYS A 71 -13.952 -0.632 16.609 1.00 14.53 H new ATOM 0 HB3 LYS A 71 -12.727 -1.712 15.972 1.00 14.53 H new ATOM 0 HG2 LYS A 71 -14.517 -2.959 17.083 1.00 53.50 H new ATOM 0 HG3 LYS A 71 -12.983 -3.206 17.894 1.00 53.50 H new ATOM 0 HD2 LYS A 71 -13.583 -1.534 19.597 1.00 22.21 H new ATOM 0 HD3 LYS A 71 -15.090 -1.202 18.767 1.00 22.21 H new ATOM 0 HE2 LYS A 71 -15.843 -3.511 19.145 1.00 73.30 H new ATOM 0 HE3 LYS A 71 -14.310 -3.912 19.894 1.00 73.30 H new ATOM 0 HZ1 LYS A 71 -16.432 -3.133 21.255 1.00 1.44 H new ATOM 0 HZ2 LYS A 71 -14.843 -2.851 21.784 1.00 1.44 H new ATOM 0 HZ3 LYS A 71 -15.710 -1.617 21.004 1.00 1.44 H new ATOM 327 N GLU A 72 -10.027 -1.744 17.187 1.00 71.24 N ATOM 328 CA GLU A 72 -8.899 -2.629 17.482 1.00 11.15 C ATOM 329 C GLU A 72 -7.969 -1.975 18.506 1.00 70.33 C ATOM 330 O GLU A 72 -7.232 -2.640 19.226 1.00 74.34 O ATOM 331 CB GLU A 72 -8.128 -2.923 16.197 1.00 2.53 C ATOM 332 CG GLU A 72 -8.956 -3.600 15.117 1.00 54.12 C ATOM 333 CD GLU A 72 -9.418 -4.979 15.513 1.00 20.31 C ATOM 334 OE1 GLU A 72 -8.627 -5.940 15.394 1.00 54.44 O ATOM 335 OE2 GLU A 72 -10.591 -5.146 15.921 1.00 64.11 O1- ATOM 0 H GLU A 72 -10.030 -1.379 16.235 1.00 71.24 H new ATOM 0 HA GLU A 72 -9.279 -3.562 17.897 1.00 11.15 H new ATOM 0 HB2 GLU A 72 -7.731 -1.988 15.802 1.00 2.53 H new ATOM 0 HB3 GLU A 72 -7.274 -3.557 16.436 1.00 2.53 H new ATOM 0 HG2 GLU A 72 -9.825 -2.982 14.891 1.00 54.12 H new ATOM 0 HG3 GLU A 72 -8.366 -3.668 14.203 1.00 54.12 H new ATOM 342 N LYS A 73 -8.028 -0.664 18.557 1.00 25.25 N ATOM 343 CA LYS A 73 -7.238 0.124 19.478 1.00 12.51 C ATOM 344 C LYS A 73 -8.018 0.363 20.783 1.00 40.20 C ATOM 345 O LYS A 73 -7.442 0.747 21.801 1.00 44.15 O ATOM 346 CB LYS A 73 -6.872 1.456 18.825 1.00 21.50 C ATOM 347 CG LYS A 73 -6.023 1.340 17.562 1.00 53.10 C ATOM 348 CD LYS A 73 -4.602 0.878 17.856 1.00 4.21 C ATOM 349 CE LYS A 73 -3.861 1.897 18.716 1.00 2.53 C ATOM 350 NZ LYS A 73 -2.468 1.502 18.960 1.00 65.01 N1+ ATOM 0 H LYS A 73 -8.633 -0.107 17.953 1.00 25.25 H new ATOM 0 HA LYS A 73 -6.324 -0.418 19.721 1.00 12.51 H new ATOM 0 HB2 LYS A 73 -7.791 1.989 18.580 1.00 21.50 H new ATOM 0 HB3 LYS A 73 -6.335 2.065 19.552 1.00 21.50 H new ATOM 0 HG2 LYS A 73 -6.495 0.639 16.874 1.00 53.10 H new ATOM 0 HG3 LYS A 73 -5.991 2.307 17.059 1.00 53.10 H new ATOM 0 HD2 LYS A 73 -4.627 -0.084 18.367 1.00 4.21 H new ATOM 0 HD3 LYS A 73 -4.064 0.727 16.920 1.00 4.21 H new ATOM 0 HE2 LYS A 73 -3.881 2.869 18.224 1.00 2.53 H new ATOM 0 HE3 LYS A 73 -4.378 2.011 19.669 1.00 2.53 H new ATOM 0 HZ1 LYS A 73 -2.001 2.222 19.548 1.00 65.01 H new ATOM 0 HZ2 LYS A 73 -2.448 0.586 19.452 1.00 65.01 H new ATOM 0 HZ3 LYS A 73 -1.967 1.418 18.053 1.00 65.01 H new ATOM 364 N GLY A 74 -9.322 0.148 20.736 1.00 63.22 N ATOM 365 CA GLY A 74 -10.156 0.289 21.917 1.00 15.02 C ATOM 366 C GLY A 74 -10.878 1.627 22.015 1.00 74.34 C ATOM 367 O GLY A 74 -11.457 1.938 23.052 1.00 54.20 O ATOM 0 H GLY A 74 -9.826 -0.125 19.892 1.00 63.22 H new ATOM 0 HA2 GLY A 74 -10.896 -0.512 21.924 1.00 15.02 H new ATOM 0 HA3 GLY A 74 -9.536 0.157 22.804 1.00 15.02 H new ATOM 371 N LEU A 75 -10.863 2.410 20.945 1.00 64.42 N ATOM 372 CA LEU A 75 -11.518 3.723 20.963 1.00 65.00 C ATOM 373 C LEU A 75 -13.029 3.623 20.940 1.00 23.21 C ATOM 374 O LEU A 75 -13.712 4.227 21.770 1.00 41.33 O ATOM 375 CB LEU A 75 -11.054 4.641 19.824 1.00 45.43 C ATOM 376 CG LEU A 75 -9.666 5.263 19.953 1.00 73.15 C ATOM 377 CD1 LEU A 75 -8.562 4.254 19.760 1.00 61.35 C ATOM 378 CD2 LEU A 75 -9.520 6.426 19.005 1.00 41.25 C ATOM 0 H LEU A 75 -10.413 2.169 20.062 1.00 64.42 H new ATOM 0 HA LEU A 75 -11.212 4.169 21.909 1.00 65.00 H new ATOM 0 HB2 LEU A 75 -11.084 4.070 18.896 1.00 45.43 H new ATOM 0 HB3 LEU A 75 -11.779 5.449 19.724 1.00 45.43 H new ATOM 0 HG LEU A 75 -9.569 5.633 20.974 1.00 73.15 H new ATOM 0 HD11 LEU A 75 -7.596 4.748 19.862 1.00 61.35 H new ATOM 0 HD12 LEU A 75 -8.650 3.470 20.512 1.00 61.35 H new ATOM 0 HD13 LEU A 75 -8.641 3.813 18.766 1.00 61.35 H new ATOM 0 HD21 LEU A 75 -8.525 6.858 19.110 1.00 41.25 H new ATOM 0 HD22 LEU A 75 -9.660 6.080 17.981 1.00 41.25 H new ATOM 0 HD23 LEU A 75 -10.270 7.182 19.238 1.00 41.25 H new ATOM 390 N PHE A 76 -13.552 2.861 20.014 1.00 14.43 N ATOM 391 CA PHE A 76 -14.990 2.755 19.858 1.00 23.44 C ATOM 392 C PHE A 76 -15.537 1.562 20.611 1.00 64.43 C ATOM 393 O PHE A 76 -15.693 0.483 20.062 1.00 63.11 O ATOM 394 CB PHE A 76 -15.376 2.698 18.377 1.00 65.15 C ATOM 395 CG PHE A 76 -15.107 3.977 17.630 1.00 61.45 C ATOM 396 CD1 PHE A 76 -16.071 4.969 17.565 1.00 10.15 C ATOM 397 CD2 PHE A 76 -13.898 4.190 16.996 1.00 44.43 C ATOM 398 CE1 PHE A 76 -15.832 6.145 16.880 1.00 34.24 C ATOM 399 CE2 PHE A 76 -13.656 5.364 16.308 1.00 30.13 C ATOM 400 CZ PHE A 76 -14.624 6.343 16.251 1.00 61.43 C ATOM 0 H PHE A 76 -13.009 2.303 19.355 1.00 14.43 H new ATOM 0 HA PHE A 76 -15.439 3.650 20.288 1.00 23.44 H new ATOM 0 HB2 PHE A 76 -14.827 1.887 17.899 1.00 65.15 H new ATOM 0 HB3 PHE A 76 -16.436 2.457 18.296 1.00 65.15 H new ATOM 0 HD1 PHE A 76 -17.022 4.822 18.056 1.00 10.15 H new ATOM 0 HD2 PHE A 76 -13.132 3.429 17.039 1.00 44.43 H new ATOM 0 HE1 PHE A 76 -16.594 6.909 16.838 1.00 34.24 H new ATOM 0 HE2 PHE A 76 -12.707 5.514 15.815 1.00 30.13 H new ATOM 0 HZ PHE A 76 -14.436 7.262 15.715 1.00 61.43 H new HETATM 410 N NH2 A 77 -15.815 1.752 21.865 1.00 51.03 N TER 413 NH2 A 77