USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 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 142:sc= -1.38 (180deg=-5.66!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.602 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.917 K(o=0.92,f=-0.089) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN :FLIP amide:sc= -1.03 F(o=-2.6!,f=-1) USER MOD Single : A 67 GLN :FLIP amide:sc= -0.649 F(o=-1.9!,f=-0.65) USER MOD Single : A 70 MET CE :methyl 161:sc= -4.76! (180deg=-5.27!) USER MOD Single : A 71 LYS NZ :NH3+ 174:sc=-0.00135 (180deg=-0.0764) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 0.084 0.187 4.679 1.00 41.45 C HETATM 2 O ACE A 52 -0.927 0.170 3.957 1.00 10.32 O HETATM 3 CH3 ACE A 52 1.311 -0.595 4.309 1.00 51.45 C HETATM 0 H1 ACE A 52 2.155 0.085 4.192 1.00 51.45 H new HETATM 0 H2 ACE A 52 1.533 -1.317 5.095 1.00 51.45 H new HETATM 0 H3 ACE A 52 1.137 -1.122 3.371 1.00 51.45 H new ATOM 7 N MET A 53 0.161 0.889 5.782 1.00 53.03 N ATOM 8 CA MET A 53 -0.950 1.670 6.286 1.00 62.15 C ATOM 9 C MET A 53 -0.411 2.871 7.033 1.00 3.22 C ATOM 10 O MET A 53 0.497 2.739 7.852 1.00 12.14 O ATOM 11 CB MET A 53 -1.810 0.807 7.221 1.00 1.30 C ATOM 12 CG MET A 53 -2.992 1.519 7.851 1.00 55.12 C ATOM 13 SD MET A 53 -4.174 2.126 6.641 1.00 64.32 S ATOM 14 CE MET A 53 -5.407 2.787 7.750 1.00 74.21 C ATOM 0 H MET A 53 0.999 0.937 6.361 1.00 53.03 H new ATOM 0 HA MET A 53 -1.570 2.009 5.456 1.00 62.15 H new ATOM 0 HB2 MET A 53 -2.180 -0.051 6.660 1.00 1.30 H new ATOM 0 HB3 MET A 53 -1.175 0.417 8.016 1.00 1.30 H new ATOM 0 HG2 MET A 53 -3.498 0.837 8.534 1.00 55.12 H new ATOM 0 HG3 MET A 53 -2.629 2.356 8.447 1.00 55.12 H new ATOM 0 HE1 MET A 53 -5.812 3.710 7.335 1.00 74.21 H new ATOM 0 HE2 MET A 53 -6.211 2.061 7.875 1.00 74.21 H new ATOM 0 HE3 MET A 53 -4.952 2.994 8.718 1.00 74.21 H new ATOM 24 N THR A 54 -0.926 4.018 6.742 1.00 23.15 N ATOM 25 CA THR A 54 -0.494 5.215 7.397 1.00 43.34 C ATOM 26 C THR A 54 -1.660 5.828 8.149 1.00 74.41 C ATOM 27 O THR A 54 -2.824 5.409 7.974 1.00 24.44 O ATOM 28 CB THR A 54 0.043 6.234 6.372 1.00 54.32 C ATOM 29 OG1 THR A 54 -0.953 6.467 5.367 1.00 63.22 O ATOM 30 CG2 THR A 54 1.328 5.743 5.730 1.00 3.22 C ATOM 0 H THR A 54 -1.658 4.156 6.045 1.00 23.15 H new ATOM 0 HA THR A 54 0.307 4.961 8.092 1.00 43.34 H new ATOM 0 HB THR A 54 0.266 7.166 6.892 1.00 54.32 H new ATOM 0 HG1 THR A 54 -0.615 7.116 4.715 1.00 63.22 H new ATOM 0 HG21 THR A 54 1.682 6.483 5.012 1.00 3.22 H new ATOM 0 HG22 THR A 54 2.085 5.593 6.500 1.00 3.22 H new ATOM 0 HG23 THR A 54 1.141 4.800 5.217 1.00 3.22 H new ATOM 38 N ARG A 55 -1.371 6.818 8.958 1.00 42.13 N ATOM 39 CA ARG A 55 -2.389 7.519 9.678 1.00 33.04 C ATOM 40 C ARG A 55 -3.099 8.444 8.706 1.00 13.25 C ATOM 41 O ARG A 55 -4.299 8.687 8.818 1.00 60.25 O ATOM 42 CB ARG A 55 -1.786 8.305 10.836 1.00 31.32 C ATOM 43 CG ARG A 55 -2.811 8.989 11.715 1.00 33.05 C ATOM 44 CD ARG A 55 -3.732 7.985 12.383 1.00 34.12 C ATOM 45 NE ARG A 55 -4.730 8.642 13.215 1.00 5.54 N ATOM 46 CZ ARG A 55 -5.261 8.134 14.331 1.00 43.35 C ATOM 47 NH1 ARG A 55 -4.964 6.888 14.717 1.00 1.42 N1+ ATOM 48 NH2 ARG A 55 -6.116 8.855 15.033 1.00 22.40 N ATOM 0 H ARG A 55 -0.424 7.155 9.131 1.00 42.13 H new ATOM 0 HA ARG A 55 -3.101 6.812 10.105 1.00 33.04 H new ATOM 0 HB2 ARG A 55 -1.190 7.629 11.449 1.00 31.32 H new ATOM 0 HB3 ARG A 55 -1.106 9.057 10.436 1.00 31.32 H new ATOM 0 HG2 ARG A 55 -2.302 9.580 12.477 1.00 33.05 H new ATOM 0 HG3 ARG A 55 -3.401 9.682 11.115 1.00 33.05 H new ATOM 0 HD2 ARG A 55 -4.230 7.385 11.621 1.00 34.12 H new ATOM 0 HD3 ARG A 55 -3.143 7.300 12.993 1.00 34.12 H new ATOM 0 HE ARG A 55 -5.050 9.565 12.922 1.00 5.54 H new ATOM 0 HH11 ARG A 55 -4.328 6.319 14.158 1.00 1.42 H new ATOM 0 HH12 ARG A 55 -5.373 6.507 15.570 1.00 1.42 H new ATOM 0 HH21 ARG A 55 -6.367 9.793 14.722 1.00 22.40 H new ATOM 0 HH22 ARG A 55 -6.525 8.473 15.886 1.00 22.40 H new ATOM 62 N SER A 56 -2.348 8.915 7.724 1.00 41.11 N ATOM 63 CA SER A 56 -2.892 9.734 6.677 1.00 14.53 C ATOM 64 C SER A 56 -3.916 8.937 5.881 1.00 43.21 C ATOM 65 O SER A 56 -5.000 9.430 5.587 1.00 14.34 O ATOM 66 CB SER A 56 -1.780 10.219 5.776 1.00 14.21 C ATOM 67 OG SER A 56 -0.776 10.883 6.537 1.00 20.54 O ATOM 0 H SER A 56 -1.348 8.736 7.639 1.00 41.11 H new ATOM 0 HA SER A 56 -3.388 10.601 7.115 1.00 14.53 H new ATOM 0 HB2 SER A 56 -1.342 9.375 5.243 1.00 14.21 H new ATOM 0 HB3 SER A 56 -2.183 10.897 5.024 1.00 14.21 H new ATOM 0 HG SER A 56 -0.062 11.190 5.940 1.00 20.54 H new ATOM 73 N ALA A 57 -3.583 7.684 5.569 1.00 1.42 N ATOM 74 CA ALA A 57 -4.503 6.808 4.875 1.00 61.24 C ATOM 75 C ALA A 57 -5.746 6.602 5.719 1.00 11.10 C ATOM 76 O ALA A 57 -6.862 6.648 5.209 1.00 1.22 O ATOM 77 CB ALA A 57 -3.848 5.480 4.551 1.00 24.35 C ATOM 0 H ALA A 57 -2.681 7.261 5.790 1.00 1.42 H new ATOM 0 HA ALA A 57 -4.788 7.275 3.932 1.00 61.24 H new ATOM 0 HB1 ALA A 57 -4.560 4.840 4.030 1.00 24.35 H new ATOM 0 HB2 ALA A 57 -2.979 5.649 3.915 1.00 24.35 H new ATOM 0 HB3 ALA A 57 -3.533 4.995 5.475 1.00 24.35 H new ATOM 83 N PHE A 58 -5.542 6.448 7.021 1.00 72.11 N ATOM 84 CA PHE A 58 -6.630 6.275 7.981 1.00 35.35 C ATOM 85 C PHE A 58 -7.582 7.450 7.964 1.00 12.04 C ATOM 86 O PHE A 58 -8.786 7.268 7.928 1.00 13.10 O ATOM 87 CB PHE A 58 -6.079 6.040 9.402 1.00 75.33 C ATOM 88 CG PHE A 58 -7.104 6.131 10.521 1.00 5.05 C ATOM 89 CD1 PHE A 58 -7.848 5.026 10.908 1.00 21.12 C ATOM 90 CD2 PHE A 58 -7.321 7.337 11.176 1.00 51.15 C ATOM 91 CE1 PHE A 58 -8.781 5.127 11.921 1.00 42.11 C ATOM 92 CE2 PHE A 58 -8.249 7.438 12.182 1.00 2.50 C ATOM 93 CZ PHE A 58 -8.979 6.337 12.554 1.00 14.24 C ATOM 0 H PHE A 58 -4.614 6.439 7.445 1.00 72.11 H new ATOM 0 HA PHE A 58 -7.192 5.391 7.680 1.00 35.35 H new ATOM 0 HB2 PHE A 58 -5.616 5.054 9.436 1.00 75.33 H new ATOM 0 HB3 PHE A 58 -5.291 6.769 9.593 1.00 75.33 H new ATOM 0 HD1 PHE A 58 -7.696 4.078 10.413 1.00 21.12 H new ATOM 0 HD2 PHE A 58 -6.751 8.208 10.889 1.00 51.15 H new ATOM 0 HE1 PHE A 58 -9.354 4.261 12.217 1.00 42.11 H new ATOM 0 HE2 PHE A 58 -8.405 8.383 12.681 1.00 2.50 H new ATOM 0 HZ PHE A 58 -9.711 6.418 13.344 1.00 14.24 H new ATOM 103 N ALA A 59 -7.039 8.645 7.940 1.00 60.34 N ATOM 104 CA ALA A 59 -7.835 9.867 7.987 1.00 0.03 C ATOM 105 C ALA A 59 -8.674 10.076 6.714 1.00 45.44 C ATOM 106 O ALA A 59 -9.531 10.975 6.657 1.00 34.32 O ATOM 107 CB ALA A 59 -6.937 11.062 8.246 1.00 1.54 C ATOM 0 H ALA A 59 -6.033 8.806 7.887 1.00 60.34 H new ATOM 0 HA ALA A 59 -8.543 9.764 8.810 1.00 0.03 H new ATOM 0 HB1 ALA A 59 -7.540 11.970 8.279 1.00 1.54 H new ATOM 0 HB2 ALA A 59 -6.424 10.932 9.199 1.00 1.54 H new ATOM 0 HB3 ALA A 59 -6.201 11.144 7.446 1.00 1.54 H new ATOM 113 N ASN A 60 -8.413 9.273 5.699 1.00 51.35 N ATOM 114 CA ASN A 60 -9.170 9.336 4.454 1.00 53.42 C ATOM 115 C ASN A 60 -10.133 8.170 4.352 1.00 22.22 C ATOM 116 O ASN A 60 -10.893 8.066 3.388 1.00 71.05 O ATOM 117 CB ASN A 60 -8.254 9.342 3.212 1.00 53.40 C ATOM 118 CG ASN A 60 -7.458 10.620 3.027 1.00 52.14 C ATOM 119 OD1 ASN A 60 -7.932 11.577 2.412 1.00 3.34 O ATOM 120 ND2 ASN A 60 -6.249 10.647 3.519 1.00 3.52 N ATOM 0 H ASN A 60 -7.679 8.565 5.709 1.00 51.35 H new ATOM 0 HA ASN A 60 -9.724 10.275 4.475 1.00 53.42 H new ATOM 0 HB2 ASN A 60 -7.561 8.504 3.283 1.00 53.40 H new ATOM 0 HB3 ASN A 60 -8.865 9.177 2.324 1.00 53.40 H new ATOM 0 HD21 ASN A 60 -5.668 11.477 3.399 1.00 3.52 H new ATOM 0 HD22 ASN A 60 -5.885 9.838 4.023 1.00 3.52 H new ATOM 127 N LEU A 61 -10.100 7.289 5.335 1.00 21.24 N ATOM 128 CA LEU A 61 -10.961 6.125 5.326 1.00 35.12 C ATOM 129 C LEU A 61 -12.382 6.478 5.720 1.00 1.41 C ATOM 130 O LEU A 61 -12.607 7.454 6.454 1.00 74.13 O ATOM 131 CB LEU A 61 -10.412 5.040 6.239 1.00 72.01 C ATOM 132 CG LEU A 61 -9.025 4.544 5.909 1.00 62.15 C ATOM 133 CD1 LEU A 61 -8.664 3.421 6.816 1.00 33.14 C ATOM 134 CD2 LEU A 61 -8.925 4.119 4.457 1.00 43.42 C ATOM 0 H LEU A 61 -9.487 7.359 6.147 1.00 21.24 H new ATOM 0 HA LEU A 61 -10.983 5.744 4.305 1.00 35.12 H new ATOM 0 HB2 LEU A 61 -10.408 5.419 7.261 1.00 72.01 H new ATOM 0 HB3 LEU A 61 -11.096 4.192 6.216 1.00 72.01 H new ATOM 0 HG LEU A 61 -8.319 5.361 6.059 1.00 62.15 H new ATOM 0 HD11 LEU A 61 -7.662 3.066 6.574 1.00 33.14 H new ATOM 0 HD12 LEU A 61 -8.687 3.766 7.850 1.00 33.14 H new ATOM 0 HD13 LEU A 61 -9.378 2.607 6.689 1.00 33.14 H new ATOM 0 HD21 LEU A 61 -7.915 3.767 4.250 1.00 43.42 H new ATOM 0 HD22 LEU A 61 -9.636 3.316 4.263 1.00 43.42 H new ATOM 0 HD23 LEU A 61 -9.152 4.968 3.813 1.00 43.42 H new ATOM 146 N PRO A 62 -13.361 5.699 5.216 1.00 73.43 N ATOM 147 CA PRO A 62 -14.782 5.896 5.517 1.00 3.13 C ATOM 148 C PRO A 62 -15.081 5.770 7.007 1.00 73.52 C ATOM 149 O PRO A 62 -14.301 5.159 7.754 1.00 5.24 O ATOM 150 CB PRO A 62 -15.481 4.781 4.742 1.00 14.04 C ATOM 151 CG PRO A 62 -14.417 3.800 4.392 1.00 32.22 C ATOM 152 CD PRO A 62 -13.146 4.570 4.298 1.00 24.42 C ATOM 0 HA PRO A 62 -15.115 6.896 5.238 1.00 3.13 H new ATOM 0 HB2 PRO A 62 -16.260 4.314 5.345 1.00 14.04 H new ATOM 0 HB3 PRO A 62 -15.963 5.171 3.846 1.00 14.04 H new ATOM 0 HG2 PRO A 62 -14.343 3.021 5.151 1.00 32.22 H new ATOM 0 HG3 PRO A 62 -14.641 3.305 3.447 1.00 32.22 H new ATOM 0 HD2 PRO A 62 -12.288 3.967 4.597 1.00 24.42 H new ATOM 0 HD3 PRO A 62 -12.957 4.911 3.280 1.00 24.42 H new ATOM 160 N LEU A 63 -16.227 6.286 7.420 1.00 50.54 N ATOM 161 CA LEU A 63 -16.615 6.345 8.832 1.00 51.01 C ATOM 162 C LEU A 63 -16.647 4.967 9.465 1.00 45.35 C ATOM 163 O LEU A 63 -16.157 4.783 10.581 1.00 3.33 O ATOM 164 CB LEU A 63 -17.967 7.016 8.986 1.00 21.32 C ATOM 165 CG LEU A 63 -18.423 7.297 10.424 1.00 64.21 C ATOM 166 CD1 LEU A 63 -17.438 8.217 11.132 1.00 22.54 C ATOM 167 CD2 LEU A 63 -19.815 7.904 10.431 1.00 12.12 C ATOM 0 H LEU A 63 -16.923 6.680 6.787 1.00 50.54 H new ATOM 0 HA LEU A 63 -15.860 6.936 9.351 1.00 51.01 H new ATOM 0 HB2 LEU A 63 -17.945 7.961 8.443 1.00 21.32 H new ATOM 0 HB3 LEU A 63 -18.718 6.389 8.505 1.00 21.32 H new ATOM 0 HG LEU A 63 -18.455 6.350 10.963 1.00 64.21 H new ATOM 0 HD11 LEU A 63 -17.781 8.403 12.150 1.00 22.54 H new ATOM 0 HD12 LEU A 63 -16.456 7.745 11.160 1.00 22.54 H new ATOM 0 HD13 LEU A 63 -17.371 9.162 10.593 1.00 22.54 H new ATOM 0 HD21 LEU A 63 -20.123 8.097 11.459 1.00 12.12 H new ATOM 0 HD22 LEU A 63 -19.806 8.840 9.873 1.00 12.12 H new ATOM 0 HD23 LEU A 63 -20.516 7.211 9.966 1.00 12.12 H new ATOM 179 N TRP A 64 -17.194 3.994 8.743 1.00 11.31 N ATOM 180 CA TRP A 64 -17.246 2.632 9.241 1.00 51.41 C ATOM 181 C TRP A 64 -15.834 2.094 9.481 1.00 12.22 C ATOM 182 O TRP A 64 -15.587 1.388 10.447 1.00 25.45 O ATOM 183 CB TRP A 64 -18.049 1.702 8.299 1.00 54.24 C ATOM 184 CG TRP A 64 -17.437 1.446 6.942 1.00 73.32 C ATOM 185 CD1 TRP A 64 -17.690 2.106 5.782 1.00 64.23 C ATOM 186 CD2 TRP A 64 -16.488 0.427 6.622 1.00 22.11 C ATOM 187 NE1 TRP A 64 -16.941 1.575 4.765 1.00 4.22 N ATOM 188 CE2 TRP A 64 -16.199 0.535 5.254 1.00 72.25 C ATOM 189 CE3 TRP A 64 -15.852 -0.559 7.372 1.00 31.44 C ATOM 190 CZ2 TRP A 64 -15.300 -0.313 4.614 1.00 64.23 C ATOM 191 CZ3 TRP A 64 -14.964 -1.401 6.744 1.00 64.23 C ATOM 192 CH2 TRP A 64 -14.694 -1.276 5.374 1.00 11.03 C ATOM 0 H TRP A 64 -17.604 4.126 7.818 1.00 11.31 H new ATOM 0 HA TRP A 64 -17.774 2.648 10.194 1.00 51.41 H new ATOM 0 HB2 TRP A 64 -18.188 0.744 8.799 1.00 54.24 H new ATOM 0 HB3 TRP A 64 -19.040 2.133 8.153 1.00 54.24 H new ATOM 0 HD1 TRP A 64 -18.381 2.929 5.677 1.00 64.23 H new ATOM 0 HE1 TRP A 64 -16.937 1.902 3.799 1.00 4.22 H new ATOM 0 HE3 TRP A 64 -16.052 -0.661 8.428 1.00 31.44 H new ATOM 0 HZ2 TRP A 64 -15.089 -0.215 3.559 1.00 64.23 H new ATOM 0 HZ3 TRP A 64 -14.467 -2.171 7.315 1.00 64.23 H new ATOM 0 HH2 TRP A 64 -13.993 -1.954 4.909 1.00 11.03 H new ATOM 203 N LYS A 65 -14.894 2.512 8.636 1.00 44.53 N ATOM 204 CA LYS A 65 -13.516 2.070 8.753 1.00 11.22 C ATOM 205 C LYS A 65 -12.850 2.687 9.925 1.00 53.22 C ATOM 206 O LYS A 65 -12.009 2.079 10.551 1.00 62.51 O ATOM 207 CB LYS A 65 -12.696 2.324 7.491 1.00 74.04 C ATOM 208 CG LYS A 65 -12.647 1.142 6.585 1.00 61.51 C ATOM 209 CD LYS A 65 -11.230 0.846 6.141 1.00 61.13 C ATOM 210 CE LYS A 65 -11.147 -0.520 5.503 1.00 72.04 C ATOM 211 NZ LYS A 65 -9.790 -0.859 5.043 1.00 24.04 N1+ ATOM 0 H LYS A 65 -15.067 3.156 7.864 1.00 44.53 H new ATOM 0 HA LYS A 65 -13.561 0.990 8.895 1.00 11.22 H new ATOM 0 HB2 LYS A 65 -13.120 3.171 6.952 1.00 74.04 H new ATOM 0 HB3 LYS A 65 -11.680 2.602 7.773 1.00 74.04 H new ATOM 0 HG2 LYS A 65 -13.059 0.272 7.096 1.00 61.51 H new ATOM 0 HG3 LYS A 65 -13.273 1.325 5.712 1.00 61.51 H new ATOM 0 HD2 LYS A 65 -10.899 1.605 5.432 1.00 61.13 H new ATOM 0 HD3 LYS A 65 -10.557 0.895 6.997 1.00 61.13 H new ATOM 0 HE2 LYS A 65 -11.480 -1.271 6.220 1.00 72.04 H new ATOM 0 HE3 LYS A 65 -11.833 -0.562 4.657 1.00 72.04 H new ATOM 0 HZ1 LYS A 65 -9.795 -1.807 4.615 1.00 24.04 H new ATOM 0 HZ2 LYS A 65 -9.478 -0.162 4.337 1.00 24.04 H new ATOM 0 HZ3 LYS A 65 -9.136 -0.848 5.852 1.00 24.04 H new ATOM 225 N GLN A 66 -13.242 3.883 10.238 1.00 40.41 N ATOM 226 CA GLN A 66 -12.680 4.583 11.371 1.00 30.53 C ATOM 227 C GLN A 66 -13.050 3.846 12.626 1.00 35.31 C ATOM 228 O GLN A 66 -12.207 3.562 13.457 1.00 11.10 O ATOM 229 CB GLN A 66 -13.192 6.019 11.415 1.00 30.30 C ATOM 230 CG GLN A 66 -12.932 6.754 10.125 1.00 23.34 C ATOM 231 CD GLN A 66 -11.464 6.984 9.859 1.00 1.43 C ATOM 232 OE1 GLN A 66 -10.773 5.965 9.419 1.00 13.20 O flip ATOM 233 NE2 GLN A 66 -10.931 8.037 10.180 1.00 53.53 N flip ATOM 0 H GLN A 66 -13.953 4.405 9.726 1.00 40.41 H new ATOM 0 HA GLN A 66 -11.594 4.620 11.281 1.00 30.53 H new ATOM 0 HB2 GLN A 66 -14.263 6.015 11.620 1.00 30.30 H new ATOM 0 HB3 GLN A 66 -12.712 6.550 12.237 1.00 30.30 H new ATOM 0 HG2 GLN A 66 -13.360 6.187 9.298 1.00 23.34 H new ATOM 0 HG3 GLN A 66 -13.445 7.715 10.152 1.00 23.34 H new ATOM 0 HE21 GLN A 66 -11.499 8.813 10.520 1.00 53.53 H new ATOM 0 HE22 GLN A 66 -9.919 8.139 10.108 1.00 53.53 H new ATOM 242 N GLN A 67 -14.291 3.420 12.682 1.00 3.24 N ATOM 243 CA GLN A 67 -14.800 2.759 13.854 1.00 10.51 C ATOM 244 C GLN A 67 -14.219 1.383 13.967 1.00 2.43 C ATOM 245 O GLN A 67 -13.789 0.978 15.032 1.00 55.23 O ATOM 246 CB GLN A 67 -16.308 2.684 13.816 1.00 72.33 C ATOM 247 CG GLN A 67 -16.955 4.035 13.615 1.00 54.12 C ATOM 248 CD GLN A 67 -18.458 4.013 13.710 1.00 40.02 C ATOM 249 OE1 GLN A 67 -19.086 4.911 13.005 1.00 32.13 O flip ATOM 250 NE2 GLN A 67 -19.047 3.197 14.425 1.00 63.42 N flip ATOM 0 H GLN A 67 -14.966 3.522 11.924 1.00 3.24 H new ATOM 0 HA GLN A 67 -14.506 3.341 14.728 1.00 10.51 H new ATOM 0 HB2 GLN A 67 -16.614 2.016 13.011 1.00 72.33 H new ATOM 0 HB3 GLN A 67 -16.669 2.248 14.747 1.00 72.33 H new ATOM 0 HG2 GLN A 67 -16.564 4.728 14.360 1.00 54.12 H new ATOM 0 HG3 GLN A 67 -16.668 4.422 12.637 1.00 54.12 H new ATOM 0 HE21 GLN A 67 -18.515 2.511 14.960 1.00 63.42 H new ATOM 0 HE22 GLN A 67 -20.065 3.209 14.480 1.00 63.42 H new ATOM 259 N ALA A 68 -14.149 0.704 12.848 1.00 43.41 N ATOM 260 CA ALA A 68 -13.643 -0.643 12.789 1.00 41.54 C ATOM 261 C ALA A 68 -12.167 -0.699 13.157 1.00 35.33 C ATOM 262 O ALA A 68 -11.716 -1.619 13.834 1.00 3.42 O ATOM 263 CB ALA A 68 -13.870 -1.204 11.400 1.00 1.41 C ATOM 0 H ALA A 68 -14.445 1.075 11.945 1.00 43.41 H new ATOM 0 HA ALA A 68 -14.181 -1.250 13.517 1.00 41.54 H new ATOM 0 HB1 ALA A 68 -13.488 -2.224 11.353 1.00 1.41 H new ATOM 0 HB2 ALA A 68 -14.937 -1.206 11.178 1.00 1.41 H new ATOM 0 HB3 ALA A 68 -13.348 -0.587 10.669 1.00 1.41 H new ATOM 269 N LEU A 69 -11.428 0.300 12.757 1.00 71.53 N ATOM 270 CA LEU A 69 -10.007 0.322 13.007 1.00 1.42 C ATOM 271 C LEU A 69 -9.699 0.823 14.401 1.00 13.04 C ATOM 272 O LEU A 69 -8.866 0.246 15.115 1.00 3.44 O ATOM 273 CB LEU A 69 -9.301 1.139 11.944 1.00 10.22 C ATOM 274 CG LEU A 69 -9.349 0.541 10.533 1.00 75.24 C ATOM 275 CD1 LEU A 69 -8.673 1.459 9.564 1.00 11.22 C ATOM 276 CD2 LEU A 69 -8.694 -0.827 10.516 1.00 30.14 C ATOM 0 H LEU A 69 -11.785 1.113 12.255 1.00 71.53 H new ATOM 0 HA LEU A 69 -9.630 -0.699 12.951 1.00 1.42 H new ATOM 0 HB2 LEU A 69 -9.745 2.134 11.917 1.00 10.22 H new ATOM 0 HB3 LEU A 69 -8.258 1.263 12.235 1.00 10.22 H new ATOM 0 HG LEU A 69 -10.391 0.425 10.235 1.00 75.24 H new ATOM 0 HD11 LEU A 69 -8.712 1.026 8.565 1.00 11.22 H new ATOM 0 HD12 LEU A 69 -9.181 2.423 9.562 1.00 11.22 H new ATOM 0 HD13 LEU A 69 -7.633 1.597 9.859 1.00 11.22 H new ATOM 0 HD21 LEU A 69 -8.736 -1.238 9.507 1.00 30.14 H new ATOM 0 HD22 LEU A 69 -7.653 -0.736 10.828 1.00 30.14 H new ATOM 0 HD23 LEU A 69 -9.221 -1.491 11.201 1.00 30.14 H new ATOM 288 N MET A 70 -10.369 1.884 14.806 1.00 72.02 N ATOM 289 CA MET A 70 -10.212 2.409 16.162 1.00 73.32 C ATOM 290 C MET A 70 -10.755 1.436 17.206 1.00 61.31 C ATOM 291 O MET A 70 -10.383 1.495 18.384 1.00 33.10 O ATOM 292 CB MET A 70 -10.860 3.757 16.282 1.00 1.13 C ATOM 293 CG MET A 70 -10.242 4.812 15.377 1.00 75.15 C ATOM 294 SD MET A 70 -8.605 5.407 15.899 1.00 32.44 S ATOM 295 CE MET A 70 -7.514 4.090 15.338 1.00 73.22 C ATOM 0 H MET A 70 -11.026 2.403 14.224 1.00 72.02 H new ATOM 0 HA MET A 70 -9.146 2.526 16.357 1.00 73.32 H new ATOM 0 HB2 MET A 70 -11.920 3.664 16.046 1.00 1.13 H new ATOM 0 HB3 MET A 70 -10.792 4.093 17.317 1.00 1.13 H new ATOM 0 HG2 MET A 70 -10.159 4.402 14.370 1.00 75.15 H new ATOM 0 HG3 MET A 70 -10.920 5.663 15.320 1.00 75.15 H new ATOM 0 HE1 MET A 70 -6.491 4.463 15.284 1.00 73.22 H new ATOM 0 HE2 MET A 70 -7.560 3.256 16.039 1.00 73.22 H new ATOM 0 HE3 MET A 70 -7.830 3.752 14.351 1.00 73.22 H new ATOM 305 N LYS A 71 -11.639 0.555 16.774 1.00 32.14 N ATOM 306 CA LYS A 71 -12.124 -0.557 17.593 1.00 40.23 C ATOM 307 C LYS A 71 -10.950 -1.386 18.113 1.00 11.32 C ATOM 308 O LYS A 71 -10.901 -1.744 19.294 1.00 4.44 O ATOM 309 CB LYS A 71 -13.077 -1.431 16.770 1.00 52.51 C ATOM 310 CG LYS A 71 -13.540 -2.709 17.443 1.00 32.20 C ATOM 311 CD LYS A 71 -14.541 -3.442 16.574 1.00 55.42 C ATOM 312 CE LYS A 71 -14.925 -4.792 17.163 1.00 11.01 C ATOM 313 NZ LYS A 71 -15.474 -4.684 18.530 1.00 75.12 N1+ ATOM 0 H LYS A 71 -12.047 0.585 15.840 1.00 32.14 H new ATOM 0 HA LYS A 71 -12.666 -0.157 18.450 1.00 40.23 H new ATOM 0 HB2 LYS A 71 -13.955 -0.838 16.513 1.00 52.51 H new ATOM 0 HB3 LYS A 71 -12.584 -1.693 15.834 1.00 52.51 H new ATOM 0 HG2 LYS A 71 -12.683 -3.353 17.640 1.00 32.20 H new ATOM 0 HG3 LYS A 71 -13.991 -2.475 18.407 1.00 32.20 H new ATOM 0 HD2 LYS A 71 -15.435 -2.830 16.456 1.00 55.42 H new ATOM 0 HD3 LYS A 71 -14.120 -3.587 15.579 1.00 55.42 H new ATOM 0 HE2 LYS A 71 -15.662 -5.269 16.517 1.00 11.01 H new ATOM 0 HE3 LYS A 71 -14.048 -5.439 17.178 1.00 11.01 H new ATOM 0 HZ1 LYS A 71 -15.812 -5.616 18.843 1.00 75.12 H new ATOM 0 HZ2 LYS A 71 -14.731 -4.350 19.177 1.00 75.12 H new ATOM 0 HZ3 LYS A 71 -16.266 -4.010 18.534 1.00 75.12 H new ATOM 327 N GLU A 72 -9.955 -1.598 17.260 1.00 43.43 N ATOM 328 CA GLU A 72 -8.789 -2.397 17.630 1.00 14.05 C ATOM 329 C GLU A 72 -7.813 -1.598 18.495 1.00 2.22 C ATOM 330 O GLU A 72 -6.811 -2.123 18.962 1.00 61.04 O ATOM 331 CB GLU A 72 -8.075 -2.935 16.397 1.00 62.10 C ATOM 332 CG GLU A 72 -8.916 -3.861 15.548 1.00 40.12 C ATOM 333 CD GLU A 72 -8.133 -4.456 14.410 1.00 71.55 C ATOM 334 OE1 GLU A 72 -8.060 -3.822 13.326 1.00 72.03 O1- ATOM 335 OE2 GLU A 72 -7.566 -5.570 14.573 1.00 43.02 O ATOM 0 H GLU A 72 -9.930 -1.230 16.309 1.00 43.43 H new ATOM 0 HA GLU A 72 -9.153 -3.241 18.216 1.00 14.05 H new ATOM 0 HB2 GLU A 72 -7.749 -2.095 15.784 1.00 62.10 H new ATOM 0 HB3 GLU A 72 -7.177 -3.466 16.714 1.00 62.10 H new ATOM 0 HG2 GLU A 72 -9.313 -4.662 16.171 1.00 40.12 H new ATOM 0 HG3 GLU A 72 -9.770 -3.312 15.151 1.00 40.12 H new ATOM 342 N LYS A 73 -8.105 -0.330 18.681 1.00 30.41 N ATOM 343 CA LYS A 73 -7.289 0.535 19.513 1.00 13.34 C ATOM 344 C LYS A 73 -7.992 0.826 20.832 1.00 70.41 C ATOM 345 O LYS A 73 -7.473 1.539 21.678 1.00 5.41 O ATOM 346 CB LYS A 73 -6.948 1.840 18.778 1.00 22.34 C ATOM 347 CG LYS A 73 -6.057 1.708 17.525 1.00 3.15 C ATOM 348 CD LYS A 73 -4.584 1.370 17.837 1.00 14.32 C ATOM 349 CE LYS A 73 -4.389 -0.046 18.353 1.00 61.14 C ATOM 350 NZ LYS A 73 -2.992 -0.319 18.724 1.00 22.31 N1+ ATOM 0 H LYS A 73 -8.912 0.133 18.262 1.00 30.41 H new ATOM 0 HA LYS A 73 -6.355 0.017 19.729 1.00 13.34 H new ATOM 0 HB2 LYS A 73 -7.881 2.321 18.485 1.00 22.34 H new ATOM 0 HB3 LYS A 73 -6.452 2.509 19.481 1.00 22.34 H new ATOM 0 HG2 LYS A 73 -6.468 0.932 16.879 1.00 3.15 H new ATOM 0 HG3 LYS A 73 -6.094 2.642 16.965 1.00 3.15 H new ATOM 0 HD2 LYS A 73 -3.988 1.506 16.934 1.00 14.32 H new ATOM 0 HD3 LYS A 73 -4.206 2.075 18.578 1.00 14.32 H new ATOM 0 HE2 LYS A 73 -5.030 -0.206 19.220 1.00 61.14 H new ATOM 0 HE3 LYS A 73 -4.704 -0.755 17.588 1.00 61.14 H new ATOM 0 HZ1 LYS A 73 -2.909 -1.296 19.070 1.00 22.31 H new ATOM 0 HZ2 LYS A 73 -2.381 -0.193 17.892 1.00 22.31 H new ATOM 0 HZ3 LYS A 73 -2.697 0.339 19.473 1.00 22.31 H new ATOM 364 N GLY A 74 -9.183 0.279 20.990 1.00 41.41 N ATOM 365 CA GLY A 74 -9.906 0.433 22.235 1.00 13.21 C ATOM 366 C GLY A 74 -10.869 1.605 22.261 1.00 42.34 C ATOM 367 O GLY A 74 -11.468 1.884 23.298 1.00 63.22 O ATOM 0 H GLY A 74 -9.665 -0.270 20.279 1.00 41.41 H new ATOM 0 HA2 GLY A 74 -10.463 -0.483 22.433 1.00 13.21 H new ATOM 0 HA3 GLY A 74 -9.187 0.551 23.046 1.00 13.21 H new ATOM 371 N LEU A 75 -11.036 2.299 21.143 1.00 1.01 N ATOM 372 CA LEU A 75 -11.962 3.441 21.111 1.00 64.32 C ATOM 373 C LEU A 75 -13.384 2.965 21.016 1.00 41.11 C ATOM 374 O LEU A 75 -14.294 3.557 21.583 1.00 75.22 O ATOM 375 CB LEU A 75 -11.677 4.415 19.966 1.00 44.11 C ATOM 376 CG LEU A 75 -10.418 5.273 20.073 1.00 61.41 C ATOM 377 CD1 LEU A 75 -9.155 4.468 19.850 1.00 53.35 C ATOM 378 CD2 LEU A 75 -10.506 6.429 19.113 1.00 31.33 C ATOM 0 H LEU A 75 -10.559 2.104 20.263 1.00 1.01 H new ATOM 0 HA LEU A 75 -11.808 3.981 22.045 1.00 64.32 H new ATOM 0 HB2 LEU A 75 -11.616 3.840 19.042 1.00 44.11 H new ATOM 0 HB3 LEU A 75 -12.533 5.083 19.870 1.00 44.11 H new ATOM 0 HG LEU A 75 -10.360 5.660 21.090 1.00 61.41 H new ATOM 0 HD11 LEU A 75 -8.287 5.122 19.936 1.00 53.35 H new ATOM 0 HD12 LEU A 75 -9.090 3.678 20.598 1.00 53.35 H new ATOM 0 HD13 LEU A 75 -9.178 4.024 18.855 1.00 53.35 H new ATOM 0 HD21 LEU A 75 -9.606 7.038 19.193 1.00 31.33 H new ATOM 0 HD22 LEU A 75 -10.598 6.050 18.095 1.00 31.33 H new ATOM 0 HD23 LEU A 75 -11.378 7.037 19.355 1.00 31.33 H new ATOM 390 N PHE A 76 -13.566 1.911 20.285 1.00 64.05 N ATOM 391 CA PHE A 76 -14.865 1.310 20.117 1.00 54.04 C ATOM 392 C PHE A 76 -14.844 -0.070 20.708 1.00 2.54 C ATOM 393 O PHE A 76 -14.390 -1.020 20.076 1.00 2.41 O ATOM 394 CB PHE A 76 -15.261 1.258 18.636 1.00 63.11 C ATOM 395 CG PHE A 76 -15.418 2.606 18.006 1.00 3.14 C ATOM 396 CD1 PHE A 76 -16.635 3.244 18.025 1.00 5.11 C ATOM 397 CD2 PHE A 76 -14.347 3.234 17.398 1.00 21.51 C ATOM 398 CE1 PHE A 76 -16.789 4.487 17.450 1.00 31.21 C ATOM 399 CE2 PHE A 76 -14.496 4.473 16.824 1.00 63.04 C ATOM 400 CZ PHE A 76 -15.719 5.101 16.851 1.00 73.13 C ATOM 0 H PHE A 76 -12.817 1.435 19.782 1.00 64.05 H new ATOM 0 HA PHE A 76 -15.609 1.917 20.633 1.00 54.04 H new ATOM 0 HB2 PHE A 76 -14.505 0.696 18.087 1.00 63.11 H new ATOM 0 HB3 PHE A 76 -16.198 0.710 18.539 1.00 63.11 H new ATOM 0 HD1 PHE A 76 -17.481 2.766 18.496 1.00 5.11 H new ATOM 0 HD2 PHE A 76 -13.384 2.746 17.374 1.00 21.51 H new ATOM 0 HE1 PHE A 76 -17.751 4.977 17.471 1.00 31.21 H new ATOM 0 HE2 PHE A 76 -13.652 4.954 16.351 1.00 63.04 H new ATOM 0 HZ PHE A 76 -15.837 6.076 16.401 1.00 73.13 H new HETATM 410 N NH2 A 77 -15.242 -0.182 21.937 1.00 71.43 N TER 413 NH2 A 77