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 157:sc= -1.75 (180deg=-3.52!) USER MOD Single : A 54 THR OG1 : rot -170:sc= 0.692 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 1.05 K(o=1,f=-0.032) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN :FLIP amide:sc= -0.467 F(o=-1.7,f=-0.47) USER MOD Single : A 67 GLN :FLIP amide:sc= -0.596 F(o=-2.1!,f=-0.6) USER MOD Single : A 70 MET CE :methyl 135:sc= -2.85 (180deg=-4.14!) USER MOD Single : A 71 LYS NZ :NH3+ -137:sc= -2.01 (180deg=-3.47!) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 -0.333 2.055 3.297 1.00 53.22 C HETATM 2 O ACE A 52 -0.776 3.122 2.849 1.00 31.01 O HETATM 3 CH3 ACE A 52 0.790 1.333 2.602 1.00 5.20 C HETATM 0 H1 ACE A 52 1.638 1.241 3.280 1.00 5.20 H new HETATM 0 H2 ACE A 52 0.455 0.340 2.304 1.00 5.20 H new HETATM 0 H3 ACE A 52 1.092 1.895 1.718 1.00 5.20 H new ATOM 7 N MET A 53 -0.816 1.482 4.373 1.00 60.43 N ATOM 8 CA MET A 53 -1.876 2.079 5.144 1.00 24.51 C ATOM 9 C MET A 53 -1.233 2.858 6.270 1.00 12.51 C ATOM 10 O MET A 53 -0.475 2.307 7.071 1.00 43.31 O ATOM 11 CB MET A 53 -2.830 0.981 5.674 1.00 41.12 C ATOM 12 CG MET A 53 -4.133 1.474 6.328 1.00 62.15 C ATOM 13 SD MET A 53 -3.919 2.296 7.923 1.00 12.25 S ATOM 14 CE MET A 53 -5.620 2.691 8.312 1.00 53.23 C ATOM 0 H MET A 53 -0.484 0.589 4.738 1.00 60.43 H new ATOM 0 HA MET A 53 -2.478 2.752 4.534 1.00 24.51 H new ATOM 0 HB2 MET A 53 -3.090 0.323 4.845 1.00 41.12 H new ATOM 0 HB3 MET A 53 -2.288 0.378 6.402 1.00 41.12 H new ATOM 0 HG2 MET A 53 -4.628 2.163 5.644 1.00 62.15 H new ATOM 0 HG3 MET A 53 -4.801 0.623 6.461 1.00 62.15 H new ATOM 0 HE1 MET A 53 -5.727 2.818 9.389 1.00 53.23 H new ATOM 0 HE2 MET A 53 -5.903 3.615 7.808 1.00 53.23 H new ATOM 0 HE3 MET A 53 -6.268 1.881 7.976 1.00 53.23 H new ATOM 24 N THR A 54 -1.475 4.128 6.291 1.00 63.11 N ATOM 25 CA THR A 54 -0.893 5.007 7.261 1.00 33.42 C ATOM 26 C THR A 54 -1.988 5.714 8.045 1.00 21.43 C ATOM 27 O THR A 54 -3.176 5.481 7.812 1.00 51.45 O ATOM 28 CB THR A 54 -0.050 6.060 6.533 1.00 44.41 C ATOM 29 OG1 THR A 54 -0.877 6.710 5.546 1.00 12.02 O ATOM 30 CG2 THR A 54 1.155 5.422 5.860 1.00 72.22 C ATOM 0 H THR A 54 -2.092 4.595 5.626 1.00 63.11 H new ATOM 0 HA THR A 54 -0.273 4.428 7.946 1.00 33.42 H new ATOM 0 HB THR A 54 0.317 6.788 7.256 1.00 44.41 H new ATOM 0 HG1 THR A 54 -0.318 7.270 4.968 1.00 12.02 H new ATOM 0 HG21 THR A 54 1.736 6.190 5.351 1.00 72.22 H new ATOM 0 HG22 THR A 54 1.776 4.935 6.612 1.00 72.22 H new ATOM 0 HG23 THR A 54 0.817 4.682 5.134 1.00 72.22 H new ATOM 38 N ARG A 55 -1.598 6.604 8.929 1.00 51.42 N ATOM 39 CA ARG A 55 -2.537 7.402 9.688 1.00 44.02 C ATOM 40 C ARG A 55 -3.140 8.439 8.756 1.00 54.14 C ATOM 41 O ARG A 55 -4.293 8.854 8.914 1.00 10.01 O ATOM 42 CB ARG A 55 -1.858 8.062 10.912 1.00 44.15 C ATOM 43 CG ARG A 55 -1.646 7.139 12.136 1.00 31.42 C ATOM 44 CD ARG A 55 -0.889 5.845 11.815 1.00 33.21 C ATOM 45 NE ARG A 55 0.468 6.073 11.285 1.00 14.35 N ATOM 46 CZ ARG A 55 1.169 5.179 10.567 1.00 2.54 C ATOM 47 NH1 ARG A 55 0.594 4.048 10.148 1.00 25.45 N1+ ATOM 48 NH2 ARG A 55 2.426 5.439 10.235 1.00 34.13 N ATOM 0 H ARG A 55 -0.619 6.796 9.143 1.00 51.42 H new ATOM 0 HA ARG A 55 -3.327 6.764 10.085 1.00 44.02 H new ATOM 0 HB2 ARG A 55 -0.889 8.452 10.601 1.00 44.15 H new ATOM 0 HB3 ARG A 55 -2.460 8.916 11.223 1.00 44.15 H new ATOM 0 HG2 ARG A 55 -1.099 7.688 12.902 1.00 31.42 H new ATOM 0 HG3 ARG A 55 -2.618 6.884 12.559 1.00 31.42 H new ATOM 0 HD2 ARG A 55 -0.820 5.240 12.719 1.00 33.21 H new ATOM 0 HD3 ARG A 55 -1.462 5.269 11.089 1.00 33.21 H new ATOM 0 HE ARG A 55 0.906 6.974 11.477 1.00 14.35 H new ATOM 0 HH11 ARG A 55 -0.383 3.859 10.373 1.00 25.45 H new ATOM 0 HH12 ARG A 55 1.132 3.374 9.603 1.00 25.45 H new ATOM 0 HH21 ARG A 55 2.859 6.316 10.524 1.00 34.13 H new ATOM 0 HH22 ARG A 55 2.960 4.762 9.690 1.00 34.13 H new ATOM 62 N SER A 56 -2.364 8.818 7.760 1.00 64.04 N ATOM 63 CA SER A 56 -2.835 9.689 6.724 1.00 2.42 C ATOM 64 C SER A 56 -3.882 8.943 5.880 1.00 42.41 C ATOM 65 O SER A 56 -4.954 9.471 5.594 1.00 23.11 O ATOM 66 CB SER A 56 -1.665 10.154 5.861 1.00 33.12 C ATOM 67 OG SER A 56 -0.682 10.832 6.646 1.00 34.20 O ATOM 0 H SER A 56 -1.392 8.527 7.654 1.00 64.04 H new ATOM 0 HA SER A 56 -3.299 10.572 7.162 1.00 2.42 H new ATOM 0 HB2 SER A 56 -1.211 9.295 5.366 1.00 33.12 H new ATOM 0 HB3 SER A 56 -2.029 10.818 5.077 1.00 33.12 H new ATOM 0 HG SER A 56 0.057 11.118 6.069 1.00 34.20 H new ATOM 73 N ALA A 57 -3.586 7.689 5.537 1.00 74.11 N ATOM 74 CA ALA A 57 -4.525 6.851 4.787 1.00 51.02 C ATOM 75 C ALA A 57 -5.778 6.601 5.610 1.00 73.30 C ATOM 76 O ALA A 57 -6.873 6.563 5.083 1.00 5.32 O ATOM 77 CB ALA A 57 -3.886 5.532 4.390 1.00 11.42 C ATOM 0 H ALA A 57 -2.704 7.230 5.766 1.00 74.11 H new ATOM 0 HA ALA A 57 -4.798 7.382 3.875 1.00 51.02 H new ATOM 0 HB1 ALA A 57 -4.606 4.931 3.835 1.00 11.42 H new ATOM 0 HB2 ALA A 57 -3.015 5.724 3.764 1.00 11.42 H new ATOM 0 HB3 ALA A 57 -3.578 4.993 5.286 1.00 11.42 H new ATOM 83 N PHE A 58 -5.592 6.465 6.913 1.00 14.41 N ATOM 84 CA PHE A 58 -6.682 6.285 7.866 1.00 1.13 C ATOM 85 C PHE A 58 -7.665 7.435 7.809 1.00 32.30 C ATOM 86 O PHE A 58 -8.867 7.223 7.848 1.00 21.54 O ATOM 87 CB PHE A 58 -6.128 6.107 9.292 1.00 23.21 C ATOM 88 CG PHE A 58 -7.152 6.199 10.397 1.00 43.22 C ATOM 89 CD1 PHE A 58 -7.848 5.081 10.836 1.00 5.12 C ATOM 90 CD2 PHE A 58 -7.419 7.422 10.992 1.00 64.53 C ATOM 91 CE1 PHE A 58 -8.790 5.194 11.840 1.00 61.34 C ATOM 92 CE2 PHE A 58 -8.349 7.539 11.981 1.00 44.31 C ATOM 93 CZ PHE A 58 -9.039 6.428 12.413 1.00 42.10 C ATOM 0 H PHE A 58 -4.669 6.476 7.347 1.00 14.41 H new ATOM 0 HA PHE A 58 -7.222 5.380 7.589 1.00 1.13 H new ATOM 0 HB2 PHE A 58 -5.636 5.136 9.355 1.00 23.21 H new ATOM 0 HB3 PHE A 58 -5.363 6.864 9.464 1.00 23.21 H new ATOM 0 HD1 PHE A 58 -7.652 4.117 10.390 1.00 5.12 H new ATOM 0 HD2 PHE A 58 -6.880 8.299 10.666 1.00 64.53 H new ATOM 0 HE1 PHE A 58 -9.330 4.322 12.176 1.00 61.34 H new ATOM 0 HE2 PHE A 58 -8.545 8.503 12.426 1.00 44.31 H new ATOM 0 HZ PHE A 58 -9.774 6.520 13.199 1.00 42.10 H new ATOM 103 N ALA A 59 -7.152 8.638 7.674 1.00 14.33 N ATOM 104 CA ALA A 59 -7.995 9.826 7.617 1.00 72.05 C ATOM 105 C ALA A 59 -8.768 9.884 6.288 1.00 11.55 C ATOM 106 O ALA A 59 -9.677 10.689 6.114 1.00 65.45 O ATOM 107 CB ALA A 59 -7.153 11.074 7.791 1.00 11.31 C ATOM 0 H ALA A 59 -6.152 8.826 7.601 1.00 14.33 H new ATOM 0 HA ALA A 59 -8.719 9.773 8.430 1.00 72.05 H new ATOM 0 HB1 ALA A 59 -7.794 11.954 7.747 1.00 11.31 H new ATOM 0 HB2 ALA A 59 -6.648 11.041 8.757 1.00 11.31 H new ATOM 0 HB3 ALA A 59 -6.410 11.126 6.995 1.00 11.31 H new ATOM 113 N ASN A 60 -8.380 9.021 5.361 1.00 54.30 N ATOM 114 CA ASN A 60 -9.020 8.901 4.056 1.00 44.21 C ATOM 115 C ASN A 60 -9.972 7.718 4.044 1.00 22.22 C ATOM 116 O ASN A 60 -10.564 7.398 3.012 1.00 24.25 O ATOM 117 CB ASN A 60 -7.974 8.710 2.938 1.00 70.44 C ATOM 118 CG ASN A 60 -7.211 9.968 2.557 1.00 22.44 C ATOM 119 OD1 ASN A 60 -7.594 10.682 1.635 1.00 20.51 O ATOM 120 ND2 ASN A 60 -6.139 10.252 3.242 1.00 62.45 N ATOM 0 H ASN A 60 -7.602 8.375 5.494 1.00 54.30 H new ATOM 0 HA ASN A 60 -9.571 9.824 3.874 1.00 44.21 H new ATOM 0 HB2 ASN A 60 -7.259 7.950 3.255 1.00 70.44 H new ATOM 0 HB3 ASN A 60 -8.477 8.325 2.051 1.00 70.44 H new ATOM 0 HD21 ASN A 60 -5.596 11.085 3.017 1.00 62.45 H new ATOM 0 HD22 ASN A 60 -5.844 9.641 4.003 1.00 62.45 H new ATOM 127 N LEU A 61 -10.091 7.037 5.169 1.00 70.20 N ATOM 128 CA LEU A 61 -10.985 5.900 5.261 1.00 54.32 C ATOM 129 C LEU A 61 -12.381 6.332 5.688 1.00 23.10 C ATOM 130 O LEU A 61 -12.530 7.334 6.404 1.00 30.11 O ATOM 131 CB LEU A 61 -10.440 4.881 6.238 1.00 35.11 C ATOM 132 CG LEU A 61 -9.042 4.379 5.957 1.00 5.31 C ATOM 133 CD1 LEU A 61 -8.672 3.361 6.972 1.00 4.10 C ATOM 134 CD2 LEU A 61 -8.929 3.802 4.562 1.00 33.24 C ATOM 0 H LEU A 61 -9.582 7.251 6.027 1.00 70.20 H new ATOM 0 HA LEU A 61 -11.054 5.447 4.272 1.00 54.32 H new ATOM 0 HB2 LEU A 61 -10.454 5.319 7.236 1.00 35.11 H new ATOM 0 HB3 LEU A 61 -11.116 4.026 6.256 1.00 35.11 H new ATOM 0 HG LEU A 61 -8.353 5.222 6.016 1.00 5.31 H new ATOM 0 HD11 LEU A 61 -7.664 2.997 6.772 1.00 4.10 H new ATOM 0 HD12 LEU A 61 -8.706 3.809 7.965 1.00 4.10 H new ATOM 0 HD13 LEU A 61 -9.374 2.529 6.925 1.00 4.10 H new ATOM 0 HD21 LEU A 61 -7.911 3.451 4.395 1.00 33.24 H new ATOM 0 HD22 LEU A 61 -9.622 2.968 4.456 1.00 33.24 H new ATOM 0 HD23 LEU A 61 -9.172 4.571 3.829 1.00 33.24 H new ATOM 146 N PRO A 62 -13.424 5.578 5.242 1.00 54.23 N ATOM 147 CA PRO A 62 -14.836 5.862 5.571 1.00 63.33 C ATOM 148 C PRO A 62 -15.115 5.798 7.074 1.00 32.11 C ATOM 149 O PRO A 62 -14.336 5.206 7.833 1.00 42.50 O ATOM 150 CB PRO A 62 -15.616 4.762 4.844 1.00 73.42 C ATOM 151 CG PRO A 62 -14.615 3.723 4.472 1.00 75.14 C ATOM 152 CD PRO A 62 -13.290 4.404 4.370 1.00 15.05 C ATOM 0 HA PRO A 62 -15.116 6.871 5.269 1.00 63.33 H new ATOM 0 HB2 PRO A 62 -16.391 4.344 5.486 1.00 73.42 H new ATOM 0 HB3 PRO A 62 -16.115 5.158 3.959 1.00 73.42 H new ATOM 0 HG2 PRO A 62 -14.585 2.932 5.221 1.00 75.14 H new ATOM 0 HG3 PRO A 62 -14.881 3.254 3.525 1.00 75.14 H new ATOM 0 HD2 PRO A 62 -12.480 3.753 4.700 1.00 15.05 H new ATOM 0 HD3 PRO A 62 -13.068 4.693 3.343 1.00 15.05 H new ATOM 160 N LEU A 63 -16.258 6.345 7.490 1.00 12.05 N ATOM 161 CA LEU A 63 -16.614 6.455 8.908 1.00 1.14 C ATOM 162 C LEU A 63 -16.668 5.101 9.588 1.00 11.51 C ATOM 163 O LEU A 63 -16.151 4.935 10.694 1.00 13.44 O ATOM 164 CB LEU A 63 -17.948 7.166 9.083 1.00 61.53 C ATOM 165 CG LEU A 63 -18.358 7.464 10.531 1.00 52.44 C ATOM 166 CD1 LEU A 63 -17.342 8.370 11.200 1.00 51.34 C ATOM 167 CD2 LEU A 63 -19.737 8.091 10.582 1.00 23.41 C ATOM 0 H LEU A 63 -16.962 6.724 6.857 1.00 12.05 H new ATOM 0 HA LEU A 63 -15.828 7.043 9.382 1.00 1.14 H new ATOM 0 HB2 LEU A 63 -17.912 8.107 8.534 1.00 61.53 H new ATOM 0 HB3 LEU A 63 -18.726 6.558 8.622 1.00 61.53 H new ATOM 0 HG LEU A 63 -18.390 6.519 11.074 1.00 52.44 H new ATOM 0 HD11 LEU A 63 -17.652 8.569 12.226 1.00 51.34 H new ATOM 0 HD12 LEU A 63 -16.367 7.883 11.203 1.00 51.34 H new ATOM 0 HD13 LEU A 63 -17.276 9.310 10.652 1.00 51.34 H new ATOM 0 HD21 LEU A 63 -20.007 8.293 11.619 1.00 23.41 H new ATOM 0 HD22 LEU A 63 -19.733 9.024 10.019 1.00 23.41 H new ATOM 0 HD23 LEU A 63 -20.464 7.407 10.145 1.00 23.41 H new ATOM 179 N TRP A 64 -17.280 4.137 8.930 1.00 74.14 N ATOM 180 CA TRP A 64 -17.370 2.792 9.470 1.00 1.40 C ATOM 181 C TRP A 64 -15.978 2.207 9.683 1.00 61.33 C ATOM 182 O TRP A 64 -15.752 1.472 10.631 1.00 74.43 O ATOM 183 CB TRP A 64 -18.224 1.870 8.581 1.00 54.23 C ATOM 184 CG TRP A 64 -17.645 1.557 7.228 1.00 35.44 C ATOM 185 CD1 TRP A 64 -17.887 2.201 6.059 1.00 72.01 C ATOM 186 CD2 TRP A 64 -16.724 0.500 6.920 1.00 61.12 C ATOM 187 NE1 TRP A 64 -17.180 1.602 5.047 1.00 41.31 N ATOM 188 CE2 TRP A 64 -16.465 0.557 5.550 1.00 74.51 C ATOM 189 CE3 TRP A 64 -16.105 -0.486 7.684 1.00 50.11 C ATOM 190 CZ2 TRP A 64 -15.607 -0.336 4.913 1.00 73.34 C ATOM 191 CZ3 TRP A 64 -15.250 -1.370 7.063 1.00 40.11 C ATOM 192 CH2 TRP A 64 -15.012 -1.295 5.686 1.00 61.22 C ATOM 0 H TRP A 64 -17.723 4.258 8.019 1.00 74.14 H new ATOM 0 HA TRP A 64 -17.871 2.859 10.436 1.00 1.40 H new ATOM 0 HB2 TRP A 64 -18.388 0.933 9.112 1.00 54.23 H new ATOM 0 HB3 TRP A 64 -19.201 2.333 8.441 1.00 54.23 H new ATOM 0 HD1 TRP A 64 -18.537 3.055 5.942 1.00 72.01 H new ATOM 0 HE1 TRP A 64 -17.188 1.894 4.070 1.00 41.31 H new ATOM 0 HE3 TRP A 64 -16.292 -0.557 8.745 1.00 50.11 H new ATOM 0 HZ2 TRP A 64 -15.419 -0.274 3.851 1.00 73.34 H new ATOM 0 HZ3 TRP A 64 -14.756 -2.132 7.648 1.00 40.11 H new ATOM 0 HH2 TRP A 64 -14.345 -2.008 5.224 1.00 61.22 H new ATOM 203 N LYS A 65 -15.038 2.590 8.819 1.00 15.43 N ATOM 204 CA LYS A 65 -13.673 2.110 8.914 1.00 11.11 C ATOM 205 C LYS A 65 -12.976 2.707 10.076 1.00 22.35 C ATOM 206 O LYS A 65 -12.164 2.068 10.706 1.00 4.55 O ATOM 207 CB LYS A 65 -12.860 2.357 7.651 1.00 61.50 C ATOM 208 CG LYS A 65 -12.884 1.218 6.701 1.00 70.13 C ATOM 209 CD LYS A 65 -11.585 1.137 5.940 1.00 70.43 C ATOM 210 CE LYS A 65 -11.415 -0.232 5.341 1.00 70.40 C ATOM 211 NZ LYS A 65 -10.184 -0.357 4.553 1.00 1.03 N1+ ATOM 0 H LYS A 65 -15.205 3.234 8.045 1.00 15.43 H new ATOM 0 HA LYS A 65 -13.749 1.031 9.047 1.00 11.11 H new ATOM 0 HB2 LYS A 65 -13.243 3.246 7.150 1.00 61.50 H new ATOM 0 HB3 LYS A 65 -11.827 2.567 7.928 1.00 61.50 H new ATOM 0 HG2 LYS A 65 -13.053 0.288 7.244 1.00 70.13 H new ATOM 0 HG3 LYS A 65 -13.714 1.336 6.004 1.00 70.13 H new ATOM 0 HD2 LYS A 65 -11.570 1.890 5.152 1.00 70.43 H new ATOM 0 HD3 LYS A 65 -10.751 1.356 6.607 1.00 70.43 H new ATOM 0 HE2 LYS A 65 -11.408 -0.975 6.139 1.00 70.40 H new ATOM 0 HE3 LYS A 65 -12.272 -0.455 4.706 1.00 70.40 H new ATOM 0 HZ1 LYS A 65 -10.117 -1.319 4.164 1.00 1.03 H new ATOM 0 HZ2 LYS A 65 -10.199 0.331 3.774 1.00 1.03 H new ATOM 0 HZ3 LYS A 65 -9.362 -0.172 5.162 1.00 1.03 H new ATOM 225 N GLN A 66 -13.307 3.929 10.366 1.00 3.53 N ATOM 226 CA GLN A 66 -12.719 4.631 11.481 1.00 10.13 C ATOM 227 C GLN A 66 -13.111 3.921 12.747 1.00 21.34 C ATOM 228 O GLN A 66 -12.285 3.634 13.585 1.00 32.11 O ATOM 229 CB GLN A 66 -13.217 6.068 11.501 1.00 31.14 C ATOM 230 CG GLN A 66 -13.012 6.762 10.184 1.00 41.45 C ATOM 231 CD GLN A 66 -11.567 7.012 9.872 1.00 44.34 C ATOM 232 OE1 GLN A 66 -10.855 5.993 9.444 1.00 50.04 O flip ATOM 233 NE2 GLN A 66 -11.058 8.086 10.154 1.00 34.22 N flip ATOM 0 H GLN A 66 -13.991 4.473 9.840 1.00 3.53 H new ATOM 0 HA GLN A 66 -11.633 4.646 11.391 1.00 10.13 H new ATOM 0 HB2 GLN A 66 -14.277 6.079 11.754 1.00 31.14 H new ATOM 0 HB3 GLN A 66 -12.697 6.619 12.284 1.00 31.14 H new ATOM 0 HG2 GLN A 66 -13.450 6.158 9.389 1.00 41.45 H new ATOM 0 HG3 GLN A 66 -13.546 7.712 10.193 1.00 41.45 H new ATOM 0 HE21 GLN A 66 -11.641 8.856 10.483 1.00 34.22 H new ATOM 0 HE22 GLN A 66 -10.050 8.213 10.060 1.00 34.22 H new ATOM 242 N GLN A 67 -14.361 3.544 12.809 1.00 44.00 N ATOM 243 CA GLN A 67 -14.905 2.868 13.962 1.00 21.52 C ATOM 244 C GLN A 67 -14.330 1.482 14.068 1.00 71.04 C ATOM 245 O GLN A 67 -13.879 1.073 15.126 1.00 71.54 O ATOM 246 CB GLN A 67 -16.403 2.783 13.849 1.00 2.12 C ATOM 247 CG GLN A 67 -17.054 4.137 13.698 1.00 73.35 C ATOM 248 CD GLN A 67 -18.553 4.077 13.562 1.00 41.25 C ATOM 249 OE1 GLN A 67 -19.109 5.068 12.931 1.00 15.13 O flip ATOM 250 NE2 GLN A 67 -19.206 3.161 14.058 1.00 64.24 N flip ATOM 0 H GLN A 67 -15.035 3.697 12.059 1.00 44.00 H new ATOM 0 HA GLN A 67 -14.642 3.434 14.855 1.00 21.52 H new ATOM 0 HB2 GLN A 67 -16.664 2.161 12.992 1.00 2.12 H new ATOM 0 HB3 GLN A 67 -16.803 2.289 14.735 1.00 2.12 H new ATOM 0 HG2 GLN A 67 -16.801 4.750 14.563 1.00 73.35 H new ATOM 0 HG3 GLN A 67 -16.638 4.634 12.822 1.00 73.35 H new ATOM 0 HE21 GLN A 67 -18.731 2.401 14.545 1.00 64.24 H new ATOM 0 HE22 GLN A 67 -20.223 3.161 13.982 1.00 64.24 H new ATOM 259 N ALA A 68 -14.308 0.794 12.947 1.00 64.54 N ATOM 260 CA ALA A 68 -13.828 -0.560 12.862 1.00 3.14 C ATOM 261 C ALA A 68 -12.376 -0.669 13.287 1.00 53.41 C ATOM 262 O ALA A 68 -12.013 -1.554 14.077 1.00 43.33 O ATOM 263 CB ALA A 68 -14.012 -1.079 11.452 1.00 42.34 C ATOM 0 H ALA A 68 -14.630 1.171 12.055 1.00 64.54 H new ATOM 0 HA ALA A 68 -14.412 -1.171 13.550 1.00 3.14 H new ATOM 0 HB1 ALA A 68 -13.647 -2.104 11.391 1.00 42.34 H new ATOM 0 HB2 ALA A 68 -15.070 -1.054 11.190 1.00 42.34 H new ATOM 0 HB3 ALA A 68 -13.451 -0.453 10.758 1.00 42.34 H new ATOM 269 N LEU A 69 -11.584 0.270 12.840 1.00 71.42 N ATOM 270 CA LEU A 69 -10.164 0.252 13.076 1.00 72.32 C ATOM 271 C LEU A 69 -9.821 0.773 14.447 1.00 42.12 C ATOM 272 O LEU A 69 -9.030 0.167 15.171 1.00 51.30 O ATOM 273 CB LEU A 69 -9.458 1.033 11.987 1.00 53.33 C ATOM 274 CG LEU A 69 -9.523 0.385 10.607 1.00 24.45 C ATOM 275 CD1 LEU A 69 -8.902 1.283 9.583 1.00 22.21 C ATOM 276 CD2 LEU A 69 -8.821 -0.960 10.635 1.00 61.44 C ATOM 0 H LEU A 69 -11.907 1.072 12.300 1.00 71.42 H new ATOM 0 HA LEU A 69 -9.818 -0.781 13.044 1.00 72.32 H new ATOM 0 HB2 LEU A 69 -9.896 2.029 11.929 1.00 53.33 H new ATOM 0 HB3 LEU A 69 -8.412 1.160 12.267 1.00 53.33 H new ATOM 0 HG LEU A 69 -10.567 0.228 10.336 1.00 24.45 H new ATOM 0 HD11 LEU A 69 -8.955 0.809 8.603 1.00 22.21 H new ATOM 0 HD12 LEU A 69 -9.439 2.231 9.557 1.00 22.21 H new ATOM 0 HD13 LEU A 69 -7.859 1.464 9.842 1.00 22.21 H new ATOM 0 HD21 LEU A 69 -8.871 -1.417 9.647 1.00 61.44 H new ATOM 0 HD22 LEU A 69 -7.778 -0.820 10.918 1.00 61.44 H new ATOM 0 HD23 LEU A 69 -9.309 -1.610 11.361 1.00 61.44 H new ATOM 288 N MET A 70 -10.424 1.880 14.828 1.00 5.33 N ATOM 289 CA MET A 70 -10.196 2.429 16.151 1.00 61.03 C ATOM 290 C MET A 70 -10.754 1.518 17.230 1.00 12.33 C ATOM 291 O MET A 70 -10.340 1.594 18.377 1.00 70.31 O ATOM 292 CB MET A 70 -10.763 3.815 16.270 1.00 32.44 C ATOM 293 CG MET A 70 -10.149 4.835 15.326 1.00 74.41 C ATOM 294 SD MET A 70 -8.494 5.438 15.791 1.00 24.42 S ATOM 295 CE MET A 70 -7.442 4.081 15.268 1.00 13.14 C ATOM 0 H MET A 70 -11.070 2.414 14.247 1.00 5.33 H new ATOM 0 HA MET A 70 -9.118 2.496 16.297 1.00 61.03 H new ATOM 0 HB2 MET A 70 -11.837 3.771 16.087 1.00 32.44 H new ATOM 0 HB3 MET A 70 -10.628 4.161 17.295 1.00 32.44 H new ATOM 0 HG2 MET A 70 -10.089 4.394 14.331 1.00 74.41 H new ATOM 0 HG3 MET A 70 -10.821 5.690 15.256 1.00 74.41 H new ATOM 0 HE1 MET A 70 -6.573 4.476 14.742 1.00 13.14 H new ATOM 0 HE2 MET A 70 -7.113 3.518 16.142 1.00 13.14 H new ATOM 0 HE3 MET A 70 -8.001 3.423 14.602 1.00 13.14 H new ATOM 305 N LYS A 71 -11.707 0.667 16.870 1.00 73.24 N ATOM 306 CA LYS A 71 -12.203 -0.371 17.776 1.00 12.13 C ATOM 307 C LYS A 71 -11.053 -1.279 18.221 1.00 51.02 C ATOM 308 O LYS A 71 -10.938 -1.616 19.396 1.00 53.21 O ATOM 309 CB LYS A 71 -13.303 -1.196 17.098 1.00 11.31 C ATOM 310 CG LYS A 71 -13.886 -2.310 17.959 1.00 65.31 C ATOM 311 CD LYS A 71 -15.077 -3.024 17.307 1.00 64.21 C ATOM 312 CE LYS A 71 -14.710 -3.925 16.111 1.00 15.21 C ATOM 313 NZ LYS A 71 -14.310 -3.178 14.897 1.00 44.44 N1+ ATOM 0 H LYS A 71 -12.156 0.673 15.954 1.00 73.24 H new ATOM 0 HA LYS A 71 -12.628 0.111 18.656 1.00 12.13 H new ATOM 0 HB2 LYS A 71 -14.109 -0.526 16.800 1.00 11.31 H new ATOM 0 HB3 LYS A 71 -12.899 -1.634 16.185 1.00 11.31 H new ATOM 0 HG2 LYS A 71 -13.106 -3.041 18.172 1.00 65.31 H new ATOM 0 HG3 LYS A 71 -14.201 -1.893 18.915 1.00 65.31 H new ATOM 0 HD2 LYS A 71 -15.577 -3.631 18.062 1.00 64.21 H new ATOM 0 HD3 LYS A 71 -15.795 -2.274 16.973 1.00 64.21 H new ATOM 0 HE2 LYS A 71 -13.894 -4.586 16.404 1.00 15.21 H new ATOM 0 HE3 LYS A 71 -15.564 -4.559 15.871 1.00 15.21 H new ATOM 0 HZ1 LYS A 71 -14.752 -3.611 14.061 1.00 44.44 H new ATOM 0 HZ2 LYS A 71 -14.621 -2.189 14.980 1.00 44.44 H new ATOM 0 HZ3 LYS A 71 -13.275 -3.208 14.796 1.00 44.44 H new ATOM 327 N GLU A 72 -10.159 -1.604 17.290 1.00 34.03 N ATOM 328 CA GLU A 72 -9.014 -2.454 17.600 1.00 13.14 C ATOM 329 C GLU A 72 -7.852 -1.650 18.154 1.00 5.31 C ATOM 330 O GLU A 72 -6.799 -2.195 18.504 1.00 61.14 O ATOM 331 CB GLU A 72 -8.580 -3.301 16.409 1.00 63.33 C ATOM 332 CG GLU A 72 -9.596 -4.355 16.027 1.00 21.21 C ATOM 333 CD GLU A 72 -9.086 -5.308 14.987 1.00 12.40 C ATOM 334 OE1 GLU A 72 -8.234 -6.167 15.319 1.00 52.40 O ATOM 335 OE2 GLU A 72 -9.560 -5.255 13.829 1.00 20.21 O1- ATOM 0 H GLU A 72 -10.205 -1.293 16.320 1.00 34.03 H new ATOM 0 HA GLU A 72 -9.343 -3.143 18.378 1.00 13.14 H new ATOM 0 HB2 GLU A 72 -8.402 -2.650 15.553 1.00 63.33 H new ATOM 0 HB3 GLU A 72 -7.632 -3.786 16.642 1.00 63.33 H new ATOM 0 HG2 GLU A 72 -9.883 -4.916 16.917 1.00 21.21 H new ATOM 0 HG3 GLU A 72 -10.496 -3.866 15.654 1.00 21.21 H new ATOM 342 N LYS A 73 -8.024 -0.358 18.200 1.00 64.41 N ATOM 343 CA LYS A 73 -7.059 0.499 18.795 1.00 33.12 C ATOM 344 C LYS A 73 -7.472 0.781 20.247 1.00 1.13 C ATOM 345 O LYS A 73 -6.643 1.080 21.085 1.00 11.22 O ATOM 346 CB LYS A 73 -6.945 1.788 17.979 1.00 51.31 C ATOM 347 CG LYS A 73 -5.919 2.785 18.488 1.00 62.13 C ATOM 348 CD LYS A 73 -4.501 2.224 18.479 1.00 61.41 C ATOM 349 CE LYS A 73 -4.027 1.877 17.072 1.00 11.32 C ATOM 350 NZ LYS A 73 -2.647 1.359 17.072 1.00 32.00 N1+ ATOM 0 H LYS A 73 -8.841 0.123 17.823 1.00 64.41 H new ATOM 0 HA LYS A 73 -6.078 0.024 18.802 1.00 33.12 H new ATOM 0 HB2 LYS A 73 -6.696 1.527 16.950 1.00 51.31 H new ATOM 0 HB3 LYS A 73 -7.921 2.273 17.958 1.00 51.31 H new ATOM 0 HG2 LYS A 73 -5.954 3.683 17.872 1.00 62.13 H new ATOM 0 HG3 LYS A 73 -6.181 3.084 19.503 1.00 62.13 H new ATOM 0 HD2 LYS A 73 -3.821 2.953 18.920 1.00 61.41 H new ATOM 0 HD3 LYS A 73 -4.461 1.332 19.104 1.00 61.41 H new ATOM 0 HE2 LYS A 73 -4.694 1.133 16.637 1.00 11.32 H new ATOM 0 HE3 LYS A 73 -4.082 2.764 16.441 1.00 11.32 H new ATOM 0 HZ1 LYS A 73 -2.361 1.134 16.098 1.00 32.00 H new ATOM 0 HZ2 LYS A 73 -2.006 2.078 17.464 1.00 32.00 H new ATOM 0 HZ3 LYS A 73 -2.599 0.498 17.654 1.00 32.00 H new ATOM 364 N GLY A 74 -8.760 0.643 20.526 1.00 50.40 N ATOM 365 CA GLY A 74 -9.254 0.832 21.878 1.00 35.04 C ATOM 366 C GLY A 74 -10.245 1.982 22.020 1.00 23.43 C ATOM 367 O GLY A 74 -10.773 2.210 23.103 1.00 32.23 O ATOM 0 H GLY A 74 -9.475 0.403 19.839 1.00 50.40 H new ATOM 0 HA2 GLY A 74 -9.732 -0.089 22.212 1.00 35.04 H new ATOM 0 HA3 GLY A 74 -8.408 1.011 22.542 1.00 35.04 H new ATOM 371 N LEU A 75 -10.534 2.677 20.933 1.00 30.22 N ATOM 372 CA LEU A 75 -11.422 3.837 20.990 1.00 54.21 C ATOM 373 C LEU A 75 -12.885 3.443 20.993 1.00 10.20 C ATOM 374 O LEU A 75 -13.646 3.846 21.874 1.00 74.35 O ATOM 375 CB LEU A 75 -11.155 4.840 19.856 1.00 14.31 C ATOM 376 CG LEU A 75 -9.846 5.641 19.930 1.00 22.30 C ATOM 377 CD1 LEU A 75 -8.627 4.791 19.629 1.00 33.35 C ATOM 378 CD2 LEU A 75 -9.913 6.840 19.015 1.00 72.41 C ATOM 0 H LEU A 75 -10.172 2.464 20.004 1.00 30.22 H new ATOM 0 HA LEU A 75 -11.196 4.327 21.937 1.00 54.21 H new ATOM 0 HB2 LEU A 75 -11.166 4.295 18.912 1.00 14.31 H new ATOM 0 HB3 LEU A 75 -11.984 5.547 19.826 1.00 14.31 H new ATOM 0 HG LEU A 75 -9.735 5.988 20.957 1.00 22.30 H new ATOM 0 HD11 LEU A 75 -7.729 5.406 19.695 1.00 33.35 H new ATOM 0 HD12 LEU A 75 -8.563 3.977 20.352 1.00 33.35 H new ATOM 0 HD13 LEU A 75 -8.711 4.378 18.624 1.00 33.35 H new ATOM 0 HD21 LEU A 75 -8.979 7.398 19.078 1.00 72.41 H new ATOM 0 HD22 LEU A 75 -10.068 6.506 17.989 1.00 72.41 H new ATOM 0 HD23 LEU A 75 -10.740 7.482 19.317 1.00 72.41 H new ATOM 390 N PHE A 76 -13.279 2.658 20.029 1.00 51.21 N ATOM 391 CA PHE A 76 -14.662 2.251 19.917 1.00 3.25 C ATOM 392 C PHE A 76 -14.880 0.941 20.623 1.00 50.33 C ATOM 393 O PHE A 76 -14.443 -0.107 20.162 1.00 40.55 O ATOM 394 CB PHE A 76 -15.120 2.189 18.451 1.00 70.25 C ATOM 395 CG PHE A 76 -15.200 3.542 17.786 1.00 34.43 C ATOM 396 CD1 PHE A 76 -14.089 4.107 17.188 1.00 41.41 C ATOM 397 CD2 PHE A 76 -16.392 4.249 17.772 1.00 54.21 C ATOM 398 CE1 PHE A 76 -14.160 5.349 16.584 1.00 63.44 C ATOM 399 CE2 PHE A 76 -16.472 5.492 17.171 1.00 41.12 C ATOM 400 CZ PHE A 76 -15.353 6.044 16.577 1.00 63.25 C ATOM 0 H PHE A 76 -12.665 2.284 19.306 1.00 51.21 H new ATOM 0 HA PHE A 76 -15.278 3.006 20.405 1.00 3.25 H new ATOM 0 HB2 PHE A 76 -14.431 1.558 17.890 1.00 70.25 H new ATOM 0 HB3 PHE A 76 -16.099 1.712 18.405 1.00 70.25 H new ATOM 0 HD1 PHE A 76 -13.152 3.570 17.193 1.00 41.41 H new ATOM 0 HD2 PHE A 76 -17.270 3.824 18.236 1.00 54.21 H new ATOM 0 HE1 PHE A 76 -13.283 5.775 16.118 1.00 63.44 H new ATOM 0 HE2 PHE A 76 -17.408 6.031 17.166 1.00 41.12 H new ATOM 0 HZ PHE A 76 -15.411 7.016 16.109 1.00 63.25 H new HETATM 410 N NH2 A 77 -15.461 0.998 21.781 1.00 71.21 N TER 413 NH2 A 77