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 127:sc= -5.38! (180deg=-6.6!) USER MOD Single : A 54 THR OG1 : rot -160:sc= -0.338 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.58 K(o=0.58,f=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -1.78 K(o=-1.8,f=-0.74) USER MOD Single : A 67 GLN : amide:sc= -4.13! K(o=-4.1!,f=-0.98) USER MOD Single : A 70 MET CE :methyl 139:sc= -1.81! (180deg=-4.5!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ -159:sc= -0.0855 (180deg=-0.46) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 -0.360 -0.684 6.868 1.00 41.42 C HETATM 2 O ACE A 52 -0.259 -0.555 5.635 1.00 73.55 O HETATM 3 CH3 ACE A 52 0.046 -1.962 7.552 1.00 15.13 C HETATM 0 H1 ACE A 52 0.837 -1.754 8.272 1.00 15.13 H new HETATM 0 H2 ACE A 52 -0.814 -2.386 8.070 1.00 15.13 H new HETATM 0 H3 ACE A 52 0.409 -2.673 6.809 1.00 15.13 H new ATOM 7 N MET A 53 -0.812 0.277 7.641 1.00 24.23 N ATOM 8 CA MET A 53 -1.248 1.546 7.100 1.00 41.33 C ATOM 9 C MET A 53 -0.977 2.650 8.102 1.00 34.20 C ATOM 10 O MET A 53 -0.923 2.397 9.309 1.00 62.44 O ATOM 11 CB MET A 53 -2.742 1.487 6.750 1.00 23.44 C ATOM 12 CG MET A 53 -3.656 1.246 7.948 1.00 40.42 C ATOM 13 SD MET A 53 -5.379 1.004 7.470 1.00 60.22 S ATOM 14 CE MET A 53 -5.678 2.516 6.574 1.00 45.35 C ATOM 0 H MET A 53 -0.888 0.203 8.655 1.00 24.23 H new ATOM 0 HA MET A 53 -0.691 1.757 6.187 1.00 41.33 H new ATOM 0 HB2 MET A 53 -3.029 2.423 6.271 1.00 23.44 H new ATOM 0 HB3 MET A 53 -2.902 0.693 6.020 1.00 23.44 H new ATOM 0 HG2 MET A 53 -3.308 0.370 8.495 1.00 40.42 H new ATOM 0 HG3 MET A 53 -3.588 2.094 8.629 1.00 40.42 H new ATOM 0 HE1 MET A 53 -6.077 2.281 5.587 1.00 45.35 H new ATOM 0 HE2 MET A 53 -6.397 3.126 7.120 1.00 45.35 H new ATOM 0 HE3 MET A 53 -4.743 3.066 6.466 1.00 45.35 H new ATOM 24 N THR A 54 -0.777 3.840 7.620 1.00 33.43 N ATOM 25 CA THR A 54 -0.509 4.970 8.469 1.00 2.35 C ATOM 26 C THR A 54 -1.816 5.626 8.894 1.00 33.43 C ATOM 27 O THR A 54 -2.903 5.276 8.383 1.00 24.33 O ATOM 28 CB THR A 54 0.333 6.015 7.715 1.00 55.50 C ATOM 29 OG1 THR A 54 -0.391 6.458 6.549 1.00 0.13 O ATOM 30 CG2 THR A 54 1.671 5.432 7.296 1.00 22.13 C ATOM 0 H THR A 54 -0.794 4.059 6.624 1.00 33.43 H new ATOM 0 HA THR A 54 0.035 4.616 9.345 1.00 2.35 H new ATOM 0 HB THR A 54 0.520 6.859 8.379 1.00 55.50 H new ATOM 0 HG1 THR A 54 0.233 6.861 5.910 1.00 0.13 H new ATOM 0 HG21 THR A 54 2.248 6.189 6.765 1.00 22.13 H new ATOM 0 HG22 THR A 54 2.221 5.111 8.181 1.00 22.13 H new ATOM 0 HG23 THR A 54 1.506 4.576 6.641 1.00 22.13 H new ATOM 38 N ARG A 55 -1.728 6.599 9.795 1.00 54.11 N ATOM 39 CA ARG A 55 -2.904 7.351 10.195 1.00 3.23 C ATOM 40 C ARG A 55 -3.360 8.242 9.027 1.00 31.54 C ATOM 41 O ARG A 55 -4.502 8.689 8.969 1.00 75.51 O ATOM 42 CB ARG A 55 -2.673 8.190 11.492 1.00 24.10 C ATOM 43 CG ARG A 55 -1.973 9.561 11.337 1.00 30.53 C ATOM 44 CD ARG A 55 -0.529 9.490 10.871 1.00 71.40 C ATOM 45 NE ARG A 55 0.038 10.842 10.735 1.00 13.31 N ATOM 46 CZ ARG A 55 1.285 11.143 10.334 1.00 41.40 C ATOM 47 NH1 ARG A 55 2.156 10.189 10.038 1.00 54.31 N1+ ATOM 48 NH2 ARG A 55 1.648 12.411 10.214 1.00 53.51 N ATOM 0 H ARG A 55 -0.863 6.881 10.256 1.00 54.11 H new ATOM 0 HA ARG A 55 -3.692 6.638 10.438 1.00 3.23 H new ATOM 0 HB2 ARG A 55 -3.642 8.358 11.962 1.00 24.10 H new ATOM 0 HB3 ARG A 55 -2.084 7.587 12.183 1.00 24.10 H new ATOM 0 HG2 ARG A 55 -2.540 10.164 10.628 1.00 30.53 H new ATOM 0 HG3 ARG A 55 -2.006 10.080 12.295 1.00 30.53 H new ATOM 0 HD2 ARG A 55 0.061 8.912 11.583 1.00 71.40 H new ATOM 0 HD3 ARG A 55 -0.475 8.969 9.915 1.00 71.40 H new ATOM 0 HE ARG A 55 -0.574 11.625 10.967 1.00 13.31 H new ATOM 0 HH11 ARG A 55 1.884 9.209 10.113 1.00 54.31 H new ATOM 0 HH12 ARG A 55 3.098 10.435 9.735 1.00 54.31 H new ATOM 0 HH21 ARG A 55 0.982 13.154 10.426 1.00 53.51 H new ATOM 0 HH22 ARG A 55 2.593 12.644 9.910 1.00 53.51 H new ATOM 62 N SER A 56 -2.457 8.455 8.087 1.00 43.20 N ATOM 63 CA SER A 56 -2.713 9.248 6.919 1.00 41.12 C ATOM 64 C SER A 56 -3.659 8.499 5.976 1.00 71.22 C ATOM 65 O SER A 56 -4.606 9.072 5.441 1.00 50.35 O ATOM 66 CB SER A 56 -1.387 9.546 6.250 1.00 54.42 C ATOM 67 OG SER A 56 -0.474 10.096 7.206 1.00 12.41 O ATOM 0 H SER A 56 -1.513 8.071 8.123 1.00 43.20 H new ATOM 0 HA SER A 56 -3.197 10.186 7.189 1.00 41.12 H new ATOM 0 HB2 SER A 56 -0.973 8.634 5.821 1.00 54.42 H new ATOM 0 HB3 SER A 56 -1.533 10.247 5.428 1.00 54.42 H new ATOM 0 HG SER A 56 0.382 10.285 6.769 1.00 12.41 H new ATOM 73 N ALA A 57 -3.425 7.202 5.805 1.00 21.12 N ATOM 74 CA ALA A 57 -4.310 6.384 4.986 1.00 72.55 C ATOM 75 C ALA A 57 -5.646 6.236 5.698 1.00 61.33 C ATOM 76 O ALA A 57 -6.707 6.286 5.087 1.00 32.34 O ATOM 77 CB ALA A 57 -3.690 5.028 4.720 1.00 11.54 C ATOM 0 H ALA A 57 -2.639 6.700 6.218 1.00 21.12 H new ATOM 0 HA ALA A 57 -4.466 6.870 4.023 1.00 72.55 H new ATOM 0 HB1 ALA A 57 -4.367 4.433 4.107 1.00 11.54 H new ATOM 0 HB2 ALA A 57 -2.744 5.157 4.195 1.00 11.54 H new ATOM 0 HB3 ALA A 57 -3.513 4.517 5.666 1.00 11.54 H new ATOM 83 N PHE A 58 -5.562 6.110 7.008 1.00 42.20 N ATOM 84 CA PHE A 58 -6.719 6.015 7.897 1.00 54.12 C ATOM 85 C PHE A 58 -7.635 7.216 7.753 1.00 42.14 C ATOM 86 O PHE A 58 -8.845 7.068 7.702 1.00 52.55 O ATOM 87 CB PHE A 58 -6.240 5.877 9.345 1.00 63.21 C ATOM 88 CG PHE A 58 -7.285 6.104 10.417 1.00 51.01 C ATOM 89 CD1 PHE A 58 -8.078 5.070 10.876 1.00 23.12 C ATOM 90 CD2 PHE A 58 -7.463 7.372 10.965 1.00 43.22 C ATOM 91 CE1 PHE A 58 -9.027 5.291 11.851 1.00 73.32 C ATOM 92 CE2 PHE A 58 -8.408 7.597 11.934 1.00 1.23 C ATOM 93 CZ PHE A 58 -9.193 6.558 12.379 1.00 2.15 C ATOM 0 H PHE A 58 -4.670 6.069 7.502 1.00 42.20 H new ATOM 0 HA PHE A 58 -7.295 5.133 7.618 1.00 54.12 H new ATOM 0 HB2 PHE A 58 -5.826 4.877 9.476 1.00 63.21 H new ATOM 0 HB3 PHE A 58 -5.425 6.583 9.505 1.00 63.21 H new ATOM 0 HD1 PHE A 58 -7.953 4.078 10.467 1.00 23.12 H new ATOM 0 HD2 PHE A 58 -6.848 8.191 10.622 1.00 43.22 H new ATOM 0 HE1 PHE A 58 -9.641 4.475 12.202 1.00 73.32 H new ATOM 0 HE2 PHE A 58 -8.535 8.587 12.346 1.00 1.23 H new ATOM 0 HZ PHE A 58 -9.939 6.732 13.141 1.00 2.15 H new ATOM 103 N ALA A 59 -7.048 8.392 7.651 1.00 52.25 N ATOM 104 CA ALA A 59 -7.802 9.636 7.553 1.00 33.02 C ATOM 105 C ALA A 59 -8.580 9.737 6.236 1.00 24.44 C ATOM 106 O ALA A 59 -9.409 10.627 6.056 1.00 24.51 O ATOM 107 CB ALA A 59 -6.875 10.825 7.719 1.00 3.35 C ATOM 0 H ALA A 59 -6.036 8.517 7.633 1.00 52.25 H new ATOM 0 HA ALA A 59 -8.535 9.640 8.359 1.00 33.02 H new ATOM 0 HB1 ALA A 59 -7.450 11.748 7.644 1.00 3.35 H new ATOM 0 HB2 ALA A 59 -6.392 10.777 8.695 1.00 3.35 H new ATOM 0 HB3 ALA A 59 -6.115 10.806 6.937 1.00 3.35 H new ATOM 113 N ASN A 60 -8.310 8.829 5.330 1.00 12.12 N ATOM 114 CA ASN A 60 -8.996 8.785 4.050 1.00 75.21 C ATOM 115 C ASN A 60 -10.081 7.735 4.050 1.00 74.35 C ATOM 116 O ASN A 60 -10.836 7.611 3.075 1.00 1.52 O ATOM 117 CB ASN A 60 -8.019 8.506 2.903 1.00 71.44 C ATOM 118 CG ASN A 60 -7.213 9.713 2.488 1.00 51.23 C ATOM 119 OD1 ASN A 60 -7.611 10.451 1.580 1.00 55.44 O ATOM 120 ND2 ASN A 60 -6.095 9.942 3.135 1.00 44.55 N ATOM 0 H ASN A 60 -7.610 8.098 5.454 1.00 12.12 H new ATOM 0 HA ASN A 60 -9.448 9.765 3.897 1.00 75.21 H new ATOM 0 HB2 ASN A 60 -7.337 7.710 3.203 1.00 71.44 H new ATOM 0 HB3 ASN A 60 -8.578 8.139 2.042 1.00 71.44 H new ATOM 0 HD21 ASN A 60 -5.523 10.751 2.894 1.00 44.55 H new ATOM 0 HD22 ASN A 60 -5.798 9.311 3.879 1.00 44.55 H new ATOM 127 N LEU A 61 -10.182 6.982 5.122 1.00 44.44 N ATOM 128 CA LEU A 61 -11.152 5.906 5.175 1.00 1.32 C ATOM 129 C LEU A 61 -12.550 6.391 5.586 1.00 23.43 C ATOM 130 O LEU A 61 -12.690 7.447 6.226 1.00 70.12 O ATOM 131 CB LEU A 61 -10.677 4.823 6.117 1.00 41.15 C ATOM 132 CG LEU A 61 -9.293 4.268 5.852 1.00 3.03 C ATOM 133 CD1 LEU A 61 -9.039 3.135 6.764 1.00 53.13 C ATOM 134 CD2 LEU A 61 -9.116 3.830 4.414 1.00 24.24 C ATOM 0 H LEU A 61 -9.613 7.091 5.961 1.00 44.44 H new ATOM 0 HA LEU A 61 -11.238 5.502 4.166 1.00 1.32 H new ATOM 0 HB2 LEU A 61 -10.699 5.218 7.133 1.00 41.15 H new ATOM 0 HB3 LEU A 61 -11.390 3.999 6.080 1.00 41.15 H new ATOM 0 HG LEU A 61 -8.572 5.065 6.034 1.00 3.03 H new ATOM 0 HD11 LEU A 61 -8.043 2.733 6.576 1.00 53.13 H new ATOM 0 HD12 LEU A 61 -9.103 3.478 7.797 1.00 53.13 H new ATOM 0 HD13 LEU A 61 -9.783 2.357 6.593 1.00 53.13 H new ATOM 0 HD21 LEU A 61 -8.108 3.440 4.274 1.00 24.24 H new ATOM 0 HD22 LEU A 61 -9.842 3.052 4.179 1.00 24.24 H new ATOM 0 HD23 LEU A 61 -9.270 4.682 3.752 1.00 24.24 H new ATOM 146 N PRO A 62 -13.604 5.638 5.173 1.00 1.32 N ATOM 147 CA PRO A 62 -15.004 5.926 5.538 1.00 55.31 C ATOM 148 C PRO A 62 -15.244 5.830 7.044 1.00 40.53 C ATOM 149 O PRO A 62 -14.442 5.225 7.772 1.00 50.44 O ATOM 150 CB PRO A 62 -15.806 4.837 4.815 1.00 22.15 C ATOM 151 CG PRO A 62 -14.819 3.801 4.406 1.00 63.24 C ATOM 152 CD PRO A 62 -13.498 4.479 4.280 1.00 65.43 C ATOM 0 HA PRO A 62 -15.286 6.941 5.258 1.00 55.31 H new ATOM 0 HB2 PRO A 62 -16.567 4.413 5.470 1.00 22.15 H new ATOM 0 HB3 PRO A 62 -16.324 5.246 3.948 1.00 22.15 H new ATOM 0 HG2 PRO A 62 -14.772 3.001 5.145 1.00 63.24 H new ATOM 0 HG3 PRO A 62 -15.109 3.345 3.460 1.00 63.24 H new ATOM 0 HD2 PRO A 62 -12.682 3.820 4.577 1.00 65.43 H new ATOM 0 HD3 PRO A 62 -13.303 4.784 3.252 1.00 65.43 H new ATOM 160 N LEU A 63 -16.374 6.373 7.500 1.00 20.41 N ATOM 161 CA LEU A 63 -16.718 6.449 8.931 1.00 14.41 C ATOM 162 C LEU A 63 -16.697 5.092 9.600 1.00 3.05 C ATOM 163 O LEU A 63 -16.123 4.942 10.674 1.00 20.01 O ATOM 164 CB LEU A 63 -18.085 7.082 9.124 1.00 34.14 C ATOM 165 CG LEU A 63 -18.548 7.276 10.573 1.00 3.34 C ATOM 166 CD1 LEU A 63 -17.624 8.223 11.326 1.00 52.42 C ATOM 167 CD2 LEU A 63 -19.974 7.777 10.607 1.00 2.42 C ATOM 0 H LEU A 63 -17.084 6.776 6.888 1.00 20.41 H new ATOM 0 HA LEU A 63 -15.955 7.070 9.400 1.00 14.41 H new ATOM 0 HB2 LEU A 63 -18.083 8.055 8.633 1.00 34.14 H new ATOM 0 HB3 LEU A 63 -18.822 6.466 8.609 1.00 34.14 H new ATOM 0 HG LEU A 63 -18.508 6.309 11.073 1.00 3.34 H new ATOM 0 HD11 LEU A 63 -17.979 8.340 12.350 1.00 52.42 H new ATOM 0 HD12 LEU A 63 -16.614 7.814 11.337 1.00 52.42 H new ATOM 0 HD13 LEU A 63 -17.617 9.194 10.831 1.00 52.42 H new ATOM 0 HD21 LEU A 63 -20.288 7.910 11.642 1.00 2.42 H new ATOM 0 HD22 LEU A 63 -20.037 8.731 10.083 1.00 2.42 H new ATOM 0 HD23 LEU A 63 -20.626 7.052 10.120 1.00 2.42 H new ATOM 179 N TRP A 64 -17.315 4.106 8.971 1.00 13.42 N ATOM 180 CA TRP A 64 -17.343 2.760 9.519 1.00 52.12 C ATOM 181 C TRP A 64 -15.920 2.222 9.720 1.00 54.03 C ATOM 182 O TRP A 64 -15.645 1.530 10.686 1.00 21.33 O ATOM 183 CB TRP A 64 -18.177 1.803 8.641 1.00 10.21 C ATOM 184 CG TRP A 64 -17.588 1.492 7.293 1.00 41.24 C ATOM 185 CD1 TRP A 64 -17.829 2.129 6.121 1.00 4.42 C ATOM 186 CD2 TRP A 64 -16.663 0.447 6.998 1.00 12.12 C ATOM 187 NE1 TRP A 64 -17.103 1.549 5.112 1.00 63.53 N ATOM 188 CE2 TRP A 64 -16.379 0.507 5.629 1.00 60.03 C ATOM 189 CE3 TRP A 64 -16.048 -0.529 7.777 1.00 60.43 C ATOM 190 CZ2 TRP A 64 -15.499 -0.383 5.015 1.00 54.00 C ATOM 191 CZ3 TRP A 64 -15.184 -1.408 7.174 1.00 35.44 C ATOM 192 CH2 TRP A 64 -14.917 -1.332 5.804 1.00 45.55 C ATOM 0 H TRP A 64 -17.803 4.212 8.082 1.00 13.42 H new ATOM 0 HA TRP A 64 -17.829 2.813 10.493 1.00 52.12 H new ATOM 0 HB2 TRP A 64 -18.317 0.868 9.183 1.00 10.21 H new ATOM 0 HB3 TRP A 64 -19.166 2.238 8.496 1.00 10.21 H new ATOM 0 HD1 TRP A 64 -18.495 2.970 5.999 1.00 4.42 H new ATOM 0 HE1 TRP A 64 -17.102 1.845 4.136 1.00 63.53 H new ATOM 0 HE3 TRP A 64 -16.247 -0.593 8.837 1.00 60.43 H new ATOM 0 HZ2 TRP A 64 -15.287 -0.324 3.958 1.00 54.00 H new ATOM 0 HZ3 TRP A 64 -14.702 -2.171 7.768 1.00 35.44 H new ATOM 0 HH2 TRP A 64 -14.234 -2.041 5.360 1.00 45.55 H new ATOM 203 N LYS A 65 -15.014 2.616 8.831 1.00 42.15 N ATOM 204 CA LYS A 65 -13.630 2.165 8.895 1.00 21.10 C ATOM 205 C LYS A 65 -12.895 2.843 9.995 1.00 13.25 C ATOM 206 O LYS A 65 -11.975 2.291 10.567 1.00 60.11 O ATOM 207 CB LYS A 65 -12.924 2.362 7.567 1.00 24.51 C ATOM 208 CG LYS A 65 -12.898 1.118 6.741 1.00 41.12 C ATOM 209 CD LYS A 65 -11.536 0.463 6.764 1.00 13.12 C ATOM 210 CE LYS A 65 -11.607 -0.989 6.333 1.00 53.25 C ATOM 211 NZ LYS A 65 -10.290 -1.645 6.278 1.00 65.32 N1+ ATOM 0 H LYS A 65 -15.215 3.248 8.056 1.00 42.15 H new ATOM 0 HA LYS A 65 -13.642 1.096 9.109 1.00 21.10 H new ATOM 0 HB2 LYS A 65 -13.423 3.154 7.009 1.00 24.51 H new ATOM 0 HB3 LYS A 65 -11.902 2.695 7.749 1.00 24.51 H new ATOM 0 HG2 LYS A 65 -13.645 0.418 7.114 1.00 41.12 H new ATOM 0 HG3 LYS A 65 -13.170 1.357 5.713 1.00 41.12 H new ATOM 0 HD2 LYS A 65 -10.859 1.006 6.104 1.00 13.12 H new ATOM 0 HD3 LYS A 65 -11.119 0.525 7.769 1.00 13.12 H new ATOM 0 HE2 LYS A 65 -12.249 -1.535 7.024 1.00 53.25 H new ATOM 0 HE3 LYS A 65 -12.075 -1.047 5.350 1.00 53.25 H new ATOM 0 HZ1 LYS A 65 -10.407 -2.634 5.977 1.00 65.32 H new ATOM 0 HZ2 LYS A 65 -9.682 -1.146 5.598 1.00 65.32 H new ATOM 0 HZ3 LYS A 65 -9.850 -1.619 7.220 1.00 65.32 H new ATOM 225 N GLN A 66 -13.313 4.031 10.305 1.00 3.04 N ATOM 226 CA GLN A 66 -12.714 4.783 11.383 1.00 20.45 C ATOM 227 C GLN A 66 -13.041 4.088 12.673 1.00 4.24 C ATOM 228 O GLN A 66 -12.172 3.832 13.488 1.00 61.42 O ATOM 229 CB GLN A 66 -13.241 6.218 11.380 1.00 30.50 C ATOM 230 CG GLN A 66 -13.066 6.880 10.033 1.00 45.24 C ATOM 231 CD GLN A 66 -11.620 7.122 9.662 1.00 43.53 C ATOM 232 OE1 GLN A 66 -11.093 8.224 9.871 1.00 61.33 O ATOM 233 NE2 GLN A 66 -10.921 6.079 9.266 1.00 21.31 N ATOM 0 H GLN A 66 -14.074 4.512 9.826 1.00 3.04 H new ATOM 0 HA GLN A 66 -11.632 4.833 11.260 1.00 20.45 H new ATOM 0 HB2 GLN A 66 -14.297 6.217 11.650 1.00 30.50 H new ATOM 0 HB3 GLN A 66 -12.718 6.798 12.140 1.00 30.50 H new ATOM 0 HG2 GLN A 66 -13.530 6.257 9.268 1.00 45.24 H new ATOM 0 HG3 GLN A 66 -13.597 7.832 10.033 1.00 45.24 H new ATOM 0 HE21 GLN A 66 -11.386 5.186 9.103 1.00 21.31 H new ATOM 0 HE22 GLN A 66 -9.915 6.164 9.122 1.00 21.31 H new ATOM 242 N GLN A 67 -14.284 3.667 12.776 1.00 63.52 N ATOM 243 CA GLN A 67 -14.781 2.998 13.953 1.00 13.21 C ATOM 244 C GLN A 67 -14.108 1.662 14.085 1.00 50.22 C ATOM 245 O GLN A 67 -13.574 1.332 15.126 1.00 25.04 O ATOM 246 CB GLN A 67 -16.270 2.771 13.828 1.00 14.04 C ATOM 247 CG GLN A 67 -17.069 4.020 13.576 1.00 52.34 C ATOM 248 CD GLN A 67 -18.499 3.702 13.233 1.00 50.11 C ATOM 249 OE1 GLN A 67 -19.056 2.696 13.678 1.00 12.53 O ATOM 250 NE2 GLN A 67 -19.094 4.531 12.431 1.00 5.21 N ATOM 0 H GLN A 67 -14.980 3.782 12.039 1.00 63.52 H new ATOM 0 HA GLN A 67 -14.574 3.618 14.825 1.00 13.21 H new ATOM 0 HB2 GLN A 67 -16.451 2.068 13.015 1.00 14.04 H new ATOM 0 HB3 GLN A 67 -16.632 2.301 14.742 1.00 14.04 H new ATOM 0 HG2 GLN A 67 -17.039 4.657 14.460 1.00 52.34 H new ATOM 0 HG3 GLN A 67 -16.616 4.585 12.761 1.00 52.34 H new ATOM 0 HE21 GLN A 67 -18.597 5.352 12.085 1.00 5.21 H new ATOM 0 HE22 GLN A 67 -20.059 4.362 12.146 1.00 5.21 H new ATOM 259 N ALA A 68 -14.094 0.934 12.989 1.00 5.42 N ATOM 260 CA ALA A 68 -13.555 -0.403 12.929 1.00 72.31 C ATOM 261 C ALA A 68 -12.080 -0.434 13.292 1.00 75.11 C ATOM 262 O ALA A 68 -11.622 -1.325 14.020 1.00 40.31 O ATOM 263 CB ALA A 68 -13.774 -0.974 11.541 1.00 42.02 C ATOM 0 H ALA A 68 -14.465 1.264 12.098 1.00 5.42 H new ATOM 0 HA ALA A 68 -14.079 -1.016 13.663 1.00 72.31 H new ATOM 0 HB1 ALA A 68 -13.367 -1.984 11.495 1.00 42.02 H new ATOM 0 HB2 ALA A 68 -14.842 -1.003 11.324 1.00 42.02 H new ATOM 0 HB3 ALA A 68 -13.271 -0.346 10.806 1.00 42.02 H new ATOM 269 N LEU A 69 -11.352 0.546 12.829 1.00 3.44 N ATOM 270 CA LEU A 69 -9.929 0.590 13.055 1.00 24.12 C ATOM 271 C LEU A 69 -9.601 1.108 14.418 1.00 24.22 C ATOM 272 O LEU A 69 -8.729 0.574 15.099 1.00 74.23 O ATOM 273 CB LEU A 69 -9.249 1.401 11.993 1.00 54.30 C ATOM 274 CG LEU A 69 -9.265 0.786 10.608 1.00 51.51 C ATOM 275 CD1 LEU A 69 -8.596 1.699 9.647 1.00 14.55 C ATOM 276 CD2 LEU A 69 -8.579 -0.560 10.616 1.00 54.24 C ATOM 0 H LEU A 69 -11.721 1.329 12.290 1.00 3.44 H new ATOM 0 HA LEU A 69 -9.554 -0.432 12.999 1.00 24.12 H new ATOM 0 HB2 LEU A 69 -9.725 2.380 11.945 1.00 54.30 H new ATOM 0 HB3 LEU A 69 -8.213 1.564 12.290 1.00 54.30 H new ATOM 0 HG LEU A 69 -10.300 0.639 10.300 1.00 51.51 H new ATOM 0 HD11 LEU A 69 -8.609 1.254 8.652 1.00 14.55 H new ATOM 0 HD12 LEU A 69 -9.123 2.653 9.624 1.00 14.55 H new ATOM 0 HD13 LEU A 69 -7.564 1.862 9.958 1.00 14.55 H new ATOM 0 HD21 LEU A 69 -8.601 -0.985 9.613 1.00 54.24 H new ATOM 0 HD22 LEU A 69 -7.544 -0.439 10.936 1.00 54.24 H new ATOM 0 HD23 LEU A 69 -9.096 -1.228 11.305 1.00 54.24 H new ATOM 288 N MET A 70 -10.281 2.144 14.831 1.00 62.23 N ATOM 289 CA MET A 70 -10.074 2.654 16.173 1.00 4.31 C ATOM 290 C MET A 70 -10.536 1.631 17.216 1.00 11.15 C ATOM 291 O MET A 70 -10.019 1.588 18.326 1.00 22.14 O ATOM 292 CB MET A 70 -10.750 3.996 16.347 1.00 64.24 C ATOM 293 CG MET A 70 -10.241 5.081 15.391 1.00 73.20 C ATOM 294 SD MET A 70 -8.613 5.791 15.791 1.00 21.30 S ATOM 295 CE MET A 70 -7.480 4.463 15.370 1.00 24.30 C ATOM 0 H MET A 70 -10.972 2.648 14.275 1.00 62.23 H new ATOM 0 HA MET A 70 -9.007 2.812 16.328 1.00 4.31 H new ATOM 0 HB2 MET A 70 -11.823 3.872 16.201 1.00 64.24 H new ATOM 0 HB3 MET A 70 -10.605 4.334 17.373 1.00 64.24 H new ATOM 0 HG2 MET A 70 -10.196 4.661 14.386 1.00 73.20 H new ATOM 0 HG3 MET A 70 -10.972 5.889 15.366 1.00 73.20 H new ATOM 0 HE1 MET A 70 -6.602 4.877 14.874 1.00 24.30 H new ATOM 0 HE2 MET A 70 -7.173 3.945 16.279 1.00 24.30 H new ATOM 0 HE3 MET A 70 -7.976 3.759 14.702 1.00 24.30 H new ATOM 305 N LYS A 71 -11.496 0.793 16.840 1.00 5.12 N ATOM 306 CA LYS A 71 -11.956 -0.309 17.670 1.00 34.21 C ATOM 307 C LYS A 71 -10.817 -1.284 17.944 1.00 34.34 C ATOM 308 O LYS A 71 -10.535 -1.607 19.099 1.00 12.20 O ATOM 309 CB LYS A 71 -13.094 -1.043 16.971 1.00 25.31 C ATOM 310 CG LYS A 71 -13.596 -2.279 17.688 1.00 23.01 C ATOM 311 CD LYS A 71 -14.621 -3.006 16.849 1.00 13.23 C ATOM 312 CE LYS A 71 -14.034 -3.447 15.512 1.00 23.13 C ATOM 313 NZ LYS A 71 -15.003 -4.195 14.697 1.00 42.52 N1+ ATOM 0 H LYS A 71 -11.979 0.862 15.944 1.00 5.12 H new ATOM 0 HA LYS A 71 -12.310 0.097 18.618 1.00 34.21 H new ATOM 0 HB2 LYS A 71 -13.927 -0.352 16.843 1.00 25.31 H new ATOM 0 HB3 LYS A 71 -12.762 -1.330 15.973 1.00 25.31 H new ATOM 0 HG2 LYS A 71 -12.760 -2.944 17.906 1.00 23.01 H new ATOM 0 HG3 LYS A 71 -14.036 -1.997 18.644 1.00 23.01 H new ATOM 0 HD2 LYS A 71 -14.987 -3.877 17.393 1.00 13.23 H new ATOM 0 HD3 LYS A 71 -15.478 -2.356 16.675 1.00 13.23 H new ATOM 0 HE2 LYS A 71 -13.697 -2.570 14.959 1.00 23.13 H new ATOM 0 HE3 LYS A 71 -13.156 -4.068 15.690 1.00 23.13 H new ATOM 0 HZ1 LYS A 71 -14.559 -4.474 13.799 1.00 42.52 H new ATOM 0 HZ2 LYS A 71 -15.306 -5.046 15.212 1.00 42.52 H new ATOM 0 HZ3 LYS A 71 -15.830 -3.595 14.503 1.00 42.52 H new ATOM 327 N GLU A 72 -10.131 -1.719 16.887 1.00 72.02 N ATOM 328 CA GLU A 72 -9.038 -2.680 17.038 1.00 15.12 C ATOM 329 C GLU A 72 -7.791 -2.037 17.643 1.00 32.31 C ATOM 330 O GLU A 72 -6.860 -2.723 18.050 1.00 42.34 O ATOM 331 CB GLU A 72 -8.708 -3.404 15.721 1.00 55.41 C ATOM 332 CG GLU A 72 -8.397 -2.500 14.545 1.00 34.23 C ATOM 333 CD GLU A 72 -7.880 -3.261 13.352 1.00 72.50 C ATOM 334 OE1 GLU A 72 -8.663 -3.899 12.641 1.00 73.02 O1- ATOM 335 OE2 GLU A 72 -6.648 -3.245 13.119 1.00 3.45 O ATOM 0 H GLU A 72 -10.310 -1.425 15.927 1.00 72.02 H new ATOM 0 HA GLU A 72 -9.391 -3.436 17.739 1.00 15.12 H new ATOM 0 HB2 GLU A 72 -7.854 -4.059 15.890 1.00 55.41 H new ATOM 0 HB3 GLU A 72 -9.551 -4.042 15.455 1.00 55.41 H new ATOM 0 HG2 GLU A 72 -9.298 -1.955 14.262 1.00 34.23 H new ATOM 0 HG3 GLU A 72 -7.658 -1.758 14.847 1.00 34.23 H new ATOM 342 N LYS A 73 -7.787 -0.722 17.709 1.00 41.42 N ATOM 343 CA LYS A 73 -6.689 0.005 18.307 1.00 51.22 C ATOM 344 C LYS A 73 -6.993 0.471 19.728 1.00 54.33 C ATOM 345 O LYS A 73 -6.201 1.189 20.332 1.00 30.21 O ATOM 346 CB LYS A 73 -6.195 1.138 17.410 1.00 12.01 C ATOM 347 CG LYS A 73 -5.387 0.629 16.227 1.00 54.32 C ATOM 348 CD LYS A 73 -4.848 1.759 15.373 1.00 51.11 C ATOM 349 CE LYS A 73 -3.837 1.243 14.356 1.00 21.22 C ATOM 350 NZ LYS A 73 -2.624 0.693 15.017 1.00 34.14 N1+ ATOM 0 H LYS A 73 -8.539 -0.132 17.353 1.00 41.42 H new ATOM 0 HA LYS A 73 -5.864 -0.702 18.397 1.00 51.22 H new ATOM 0 HB2 LYS A 73 -7.049 1.708 17.045 1.00 12.01 H new ATOM 0 HB3 LYS A 73 -5.583 1.822 17.997 1.00 12.01 H new ATOM 0 HG2 LYS A 73 -4.557 0.023 16.590 1.00 54.32 H new ATOM 0 HG3 LYS A 73 -6.012 -0.020 15.615 1.00 54.32 H new ATOM 0 HD2 LYS A 73 -5.671 2.252 14.855 1.00 51.11 H new ATOM 0 HD3 LYS A 73 -4.378 2.508 16.010 1.00 51.11 H new ATOM 0 HE2 LYS A 73 -4.300 0.470 13.743 1.00 21.22 H new ATOM 0 HE3 LYS A 73 -3.550 2.053 13.685 1.00 21.22 H new ATOM 0 HZ1 LYS A 73 -1.834 0.683 14.340 1.00 34.14 H new ATOM 0 HZ2 LYS A 73 -2.374 1.287 15.833 1.00 34.14 H new ATOM 0 HZ3 LYS A 73 -2.815 -0.277 15.341 1.00 34.14 H new ATOM 364 N GLY A 74 -8.134 0.054 20.254 1.00 33.04 N ATOM 365 CA GLY A 74 -8.449 0.299 21.656 1.00 41.41 C ATOM 366 C GLY A 74 -9.193 1.595 21.948 1.00 62.24 C ATOM 367 O GLY A 74 -9.306 1.991 23.101 1.00 40.50 O ATOM 0 H GLY A 74 -8.853 -0.452 19.738 1.00 33.04 H new ATOM 0 HA2 GLY A 74 -9.048 -0.533 22.026 1.00 41.41 H new ATOM 0 HA3 GLY A 74 -7.519 0.300 22.224 1.00 41.41 H new ATOM 371 N LEU A 75 -9.694 2.259 20.936 1.00 42.40 N ATOM 372 CA LEU A 75 -10.454 3.480 21.160 1.00 4.22 C ATOM 373 C LEU A 75 -11.929 3.177 21.328 1.00 43.24 C ATOM 374 O LEU A 75 -12.600 3.750 22.185 1.00 50.43 O ATOM 375 CB LEU A 75 -10.246 4.531 20.059 1.00 12.44 C ATOM 376 CG LEU A 75 -8.852 5.170 19.962 1.00 13.30 C ATOM 377 CD1 LEU A 75 -7.819 4.234 19.345 1.00 2.50 C ATOM 378 CD2 LEU A 75 -8.926 6.479 19.218 1.00 35.01 C ATOM 0 H LEU A 75 -9.596 1.986 19.958 1.00 42.40 H new ATOM 0 HA LEU A 75 -10.070 3.912 22.084 1.00 4.22 H new ATOM 0 HB2 LEU A 75 -10.474 4.067 19.100 1.00 12.44 H new ATOM 0 HB3 LEU A 75 -10.975 5.328 20.209 1.00 12.44 H new ATOM 0 HG LEU A 75 -8.513 5.367 20.979 1.00 13.30 H new ATOM 0 HD11 LEU A 75 -6.853 4.737 19.301 1.00 2.50 H new ATOM 0 HD12 LEU A 75 -7.733 3.335 19.955 1.00 2.50 H new ATOM 0 HD13 LEU A 75 -8.132 3.960 18.337 1.00 2.50 H new ATOM 0 HD21 LEU A 75 -7.931 6.920 19.157 1.00 35.01 H new ATOM 0 HD22 LEU A 75 -9.308 6.305 18.212 1.00 35.01 H new ATOM 0 HD23 LEU A 75 -9.593 7.160 19.746 1.00 35.01 H new ATOM 390 N PHE A 76 -12.443 2.299 20.498 1.00 53.44 N ATOM 391 CA PHE A 76 -13.828 1.883 20.619 1.00 14.54 C ATOM 392 C PHE A 76 -13.922 0.561 21.377 1.00 2.02 C ATOM 393 O PHE A 76 -13.914 0.543 22.610 1.00 72.21 O ATOM 394 CB PHE A 76 -14.540 1.802 19.252 1.00 3.32 C ATOM 395 CG PHE A 76 -14.796 3.137 18.601 1.00 13.14 C ATOM 396 CD1 PHE A 76 -15.886 3.904 18.982 1.00 10.21 C ATOM 397 CD2 PHE A 76 -13.959 3.625 17.615 1.00 61.14 C ATOM 398 CE1 PHE A 76 -16.132 5.129 18.393 1.00 31.45 C ATOM 399 CE2 PHE A 76 -14.200 4.849 17.021 1.00 1.24 C ATOM 400 CZ PHE A 76 -15.288 5.603 17.411 1.00 11.31 C ATOM 0 H PHE A 76 -11.929 1.859 19.735 1.00 53.44 H new ATOM 0 HA PHE A 76 -14.351 2.649 21.192 1.00 14.54 H new ATOM 0 HB2 PHE A 76 -13.937 1.193 18.578 1.00 3.32 H new ATOM 0 HB3 PHE A 76 -15.492 1.287 19.382 1.00 3.32 H new ATOM 0 HD1 PHE A 76 -16.552 3.539 19.750 1.00 10.21 H new ATOM 0 HD2 PHE A 76 -13.105 3.041 17.305 1.00 61.14 H new ATOM 0 HE1 PHE A 76 -16.985 5.715 18.701 1.00 31.45 H new ATOM 0 HE2 PHE A 76 -13.537 5.216 16.251 1.00 1.24 H new ATOM 0 HZ PHE A 76 -15.478 6.561 16.949 1.00 11.31 H new HETATM 410 N NH2 A 77 -13.974 -0.535 20.666 1.00 72.43 N TER 413 NH2 A 77