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 -165:sc= -0.917 (180deg=-1.35) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.421 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 1 K(o=1,f=-0.053) USER MOD Single : A 65 LYS NZ :NH3+ 167:sc= 0.546 (180deg=0.461) USER MOD Single : A 66 GLN : amide:sc= -3.06! K(o=-3.1!,f=-1.3) USER MOD Single : A 67 GLN : amide:sc= -2.23! C(o=-2.2!,f=-3.1!) USER MOD Single : A 70 MET CE :methyl 140:sc= -1.93! (180deg=-4.51!) USER MOD Single : A 71 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0241) USER MOD Single : A 73 LYS NZ :NH3+ -179:sc= 0.98 (180deg=0.979) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 52 0.358 0.835 5.815 1.00 43.13 C HETATM 2 O ACE A 52 0.757 1.841 5.202 1.00 32.15 O HETATM 3 CH3 ACE A 52 1.207 -0.398 5.895 1.00 12.31 C HETATM 0 H1 ACE A 52 1.424 -0.623 6.939 1.00 12.31 H new HETATM 0 H2 ACE A 52 0.674 -1.236 5.446 1.00 12.31 H new HETATM 0 H3 ACE A 52 2.141 -0.232 5.358 1.00 12.31 H new ATOM 7 N MET A 53 -0.795 0.795 6.447 1.00 10.21 N ATOM 8 CA MET A 53 -1.701 1.921 6.449 1.00 5.30 C ATOM 9 C MET A 53 -1.168 3.026 7.334 1.00 43.12 C ATOM 10 O MET A 53 -0.951 2.829 8.530 1.00 1.32 O ATOM 11 CB MET A 53 -3.122 1.511 6.869 1.00 65.43 C ATOM 12 CG MET A 53 -4.058 2.693 7.121 1.00 4.21 C ATOM 13 SD MET A 53 -5.758 2.205 7.437 1.00 15.32 S ATOM 14 CE MET A 53 -6.261 1.682 5.799 1.00 3.23 C ATOM 0 H MET A 53 -1.129 -0.014 6.971 1.00 10.21 H new ATOM 0 HA MET A 53 -1.767 2.297 5.428 1.00 5.30 H new ATOM 0 HB2 MET A 53 -3.552 0.879 6.092 1.00 65.43 H new ATOM 0 HB3 MET A 53 -3.063 0.907 7.775 1.00 65.43 H new ATOM 0 HG2 MET A 53 -3.688 3.264 7.972 1.00 4.21 H new ATOM 0 HG3 MET A 53 -4.033 3.357 6.257 1.00 4.21 H new ATOM 0 HE1 MET A 53 -7.347 1.603 5.760 1.00 3.23 H new ATOM 0 HE2 MET A 53 -5.923 2.413 5.064 1.00 3.23 H new ATOM 0 HE3 MET A 53 -5.819 0.711 5.575 1.00 3.23 H new ATOM 24 N THR A 54 -0.939 4.164 6.734 1.00 42.31 N ATOM 25 CA THR A 54 -0.433 5.321 7.415 1.00 74.52 C ATOM 26 C THR A 54 -1.556 6.012 8.187 1.00 10.11 C ATOM 27 O THR A 54 -2.732 5.591 8.126 1.00 32.22 O ATOM 28 CB THR A 54 0.158 6.306 6.389 1.00 41.44 C ATOM 29 OG1 THR A 54 -0.837 6.614 5.394 1.00 3.22 O ATOM 30 CG2 THR A 54 1.392 5.718 5.713 1.00 13.33 C ATOM 0 H THR A 54 -1.103 4.313 5.738 1.00 42.31 H new ATOM 0 HA THR A 54 0.342 5.007 8.114 1.00 74.52 H new ATOM 0 HB THR A 54 0.455 7.214 6.913 1.00 41.44 H new ATOM 0 HG1 THR A 54 -0.463 7.242 4.741 1.00 3.22 H new ATOM 0 HG21 THR A 54 1.789 6.434 4.994 1.00 13.33 H new ATOM 0 HG22 THR A 54 2.150 5.501 6.465 1.00 13.33 H new ATOM 0 HG23 THR A 54 1.120 4.798 5.196 1.00 13.33 H new ATOM 38 N ARG A 55 -1.225 7.086 8.871 1.00 62.33 N ATOM 39 CA ARG A 55 -2.212 7.833 9.618 1.00 51.04 C ATOM 40 C ARG A 55 -3.061 8.596 8.616 1.00 71.14 C ATOM 41 O ARG A 55 -4.268 8.749 8.779 1.00 3.31 O ATOM 42 CB ARG A 55 -1.531 8.819 10.562 1.00 11.21 C ATOM 43 CG ARG A 55 -2.461 9.433 11.588 1.00 0.01 C ATOM 44 CD ARG A 55 -1.780 10.543 12.364 1.00 41.42 C ATOM 45 NE ARG A 55 -1.583 11.748 11.546 1.00 71.11 N ATOM 46 CZ ARG A 55 -1.235 12.948 12.027 1.00 34.14 C ATOM 47 NH1 ARG A 55 -0.744 13.064 13.259 1.00 72.10 N1+ ATOM 48 NH2 ARG A 55 -1.334 14.025 11.255 1.00 11.14 N ATOM 0 H ARG A 55 -0.278 7.461 8.925 1.00 62.33 H new ATOM 0 HA ARG A 55 -2.823 7.156 10.215 1.00 51.04 H new ATOM 0 HB2 ARG A 55 -0.720 8.308 11.081 1.00 11.21 H new ATOM 0 HB3 ARG A 55 -1.079 9.617 9.973 1.00 11.21 H new ATOM 0 HG2 ARG A 55 -3.346 9.827 11.088 1.00 0.01 H new ATOM 0 HG3 ARG A 55 -2.802 8.662 12.279 1.00 0.01 H new ATOM 0 HD2 ARG A 55 -2.379 10.793 13.239 1.00 41.42 H new ATOM 0 HD3 ARG A 55 -0.815 10.191 12.728 1.00 41.42 H new ATOM 0 HE ARG A 55 -1.721 11.664 10.539 1.00 71.11 H new ATOM 0 HH11 ARG A 55 -0.631 12.235 13.843 1.00 72.10 H new ATOM 0 HH12 ARG A 55 -0.481 13.981 13.619 1.00 72.10 H new ATOM 0 HH21 ARG A 55 -1.675 13.937 10.298 1.00 11.14 H new ATOM 0 HH22 ARG A 55 -1.069 14.940 11.620 1.00 11.14 H new ATOM 62 N SER A 56 -2.409 9.016 7.553 1.00 22.14 N ATOM 63 CA SER A 56 -3.035 9.750 6.493 1.00 42.34 C ATOM 64 C SER A 56 -4.034 8.871 5.750 1.00 2.11 C ATOM 65 O SER A 56 -5.150 9.297 5.458 1.00 31.42 O ATOM 66 CB SER A 56 -1.960 10.249 5.557 1.00 20.41 C ATOM 67 OG SER A 56 -0.934 10.901 6.303 1.00 10.40 O ATOM 0 H SER A 56 -1.413 8.850 7.406 1.00 22.14 H new ATOM 0 HA SER A 56 -3.585 10.597 6.903 1.00 42.34 H new ATOM 0 HB2 SER A 56 -1.539 9.416 4.994 1.00 20.41 H new ATOM 0 HB3 SER A 56 -2.389 10.940 4.831 1.00 20.41 H new ATOM 0 HG SER A 56 -0.238 11.221 5.692 1.00 10.40 H new ATOM 73 N ALA A 57 -3.651 7.622 5.488 1.00 5.30 N ATOM 74 CA ALA A 57 -4.531 6.695 4.807 1.00 3.53 C ATOM 75 C ALA A 57 -5.758 6.424 5.646 1.00 11.00 C ATOM 76 O ALA A 57 -6.863 6.297 5.119 1.00 21.22 O ATOM 77 CB ALA A 57 -3.815 5.410 4.479 1.00 32.24 C ATOM 0 H ALA A 57 -2.740 7.237 5.739 1.00 5.30 H new ATOM 0 HA ALA A 57 -4.846 7.150 3.868 1.00 3.53 H new ATOM 0 HB1 ALA A 57 -4.499 4.732 3.968 1.00 32.24 H new ATOM 0 HB2 ALA A 57 -2.964 5.623 3.832 1.00 32.24 H new ATOM 0 HB3 ALA A 57 -3.463 4.944 5.400 1.00 32.24 H new ATOM 83 N PHE A 58 -5.553 6.382 6.955 1.00 12.45 N ATOM 84 CA PHE A 58 -6.623 6.194 7.916 1.00 33.33 C ATOM 85 C PHE A 58 -7.593 7.354 7.869 1.00 71.11 C ATOM 86 O PHE A 58 -8.788 7.154 7.827 1.00 13.14 O ATOM 87 CB PHE A 58 -6.045 6.017 9.332 1.00 45.54 C ATOM 88 CG PHE A 58 -7.049 6.115 10.471 1.00 3.32 C ATOM 89 CD1 PHE A 58 -7.758 5.004 10.909 1.00 43.13 C ATOM 90 CD2 PHE A 58 -7.280 7.337 11.096 1.00 72.40 C ATOM 91 CE1 PHE A 58 -8.672 5.118 11.940 1.00 32.21 C ATOM 92 CE2 PHE A 58 -8.188 7.448 12.120 1.00 11.50 C ATOM 93 CZ PHE A 58 -8.885 6.341 12.542 1.00 24.22 C ATOM 0 H PHE A 58 -4.631 6.479 7.380 1.00 12.45 H new ATOM 0 HA PHE A 58 -7.170 5.288 7.654 1.00 33.33 H new ATOM 0 HB2 PHE A 58 -5.556 5.044 9.386 1.00 45.54 H new ATOM 0 HB3 PHE A 58 -5.273 6.771 9.486 1.00 45.54 H new ATOM 0 HD1 PHE A 58 -7.594 4.045 10.441 1.00 43.13 H new ATOM 0 HD2 PHE A 58 -6.737 8.212 10.770 1.00 72.40 H new ATOM 0 HE1 PHE A 58 -9.220 4.249 12.274 1.00 32.21 H new ATOM 0 HE2 PHE A 58 -8.354 8.404 12.593 1.00 11.50 H new ATOM 0 HZ PHE A 58 -9.601 6.429 13.346 1.00 24.22 H new ATOM 103 N ALA A 59 -7.063 8.554 7.822 1.00 71.44 N ATOM 104 CA ALA A 59 -7.869 9.769 7.837 1.00 3.03 C ATOM 105 C ALA A 59 -8.780 9.879 6.607 1.00 35.32 C ATOM 106 O ALA A 59 -9.816 10.554 6.640 1.00 24.31 O ATOM 107 CB ALA A 59 -6.972 10.987 7.950 1.00 23.42 C ATOM 0 H ALA A 59 -6.058 8.724 7.772 1.00 71.44 H new ATOM 0 HA ALA A 59 -8.520 9.720 8.710 1.00 3.03 H new ATOM 0 HB1 ALA A 59 -7.583 11.889 7.960 1.00 23.42 H new ATOM 0 HB2 ALA A 59 -6.395 10.929 8.873 1.00 23.42 H new ATOM 0 HB3 ALA A 59 -6.293 11.019 7.098 1.00 23.42 H new ATOM 113 N ASN A 60 -8.405 9.212 5.535 1.00 31.31 N ATOM 114 CA ASN A 60 -9.192 9.249 4.304 1.00 74.41 C ATOM 115 C ASN A 60 -10.203 8.115 4.244 1.00 70.30 C ATOM 116 O ASN A 60 -11.053 8.087 3.345 1.00 12.24 O ATOM 117 CB ASN A 60 -8.310 9.214 3.044 1.00 61.43 C ATOM 118 CG ASN A 60 -7.504 10.484 2.796 1.00 13.25 C ATOM 119 OD1 ASN A 60 -7.966 11.413 2.122 1.00 13.31 O ATOM 120 ND2 ASN A 60 -6.306 10.534 3.317 1.00 64.24 N ATOM 0 H ASN A 60 -7.564 8.637 5.484 1.00 31.31 H new ATOM 0 HA ASN A 60 -9.727 10.199 4.323 1.00 74.41 H new ATOM 0 HB2 ASN A 60 -7.622 8.372 3.122 1.00 61.43 H new ATOM 0 HB3 ASN A 60 -8.945 9.028 2.178 1.00 61.43 H new ATOM 0 HD21 ASN A 60 -5.721 11.357 3.173 1.00 64.24 H new ATOM 0 HD22 ASN A 60 -5.956 9.750 3.868 1.00 64.24 H new ATOM 127 N LEU A 61 -10.104 7.159 5.166 1.00 52.23 N ATOM 128 CA LEU A 61 -11.032 6.030 5.218 1.00 33.24 C ATOM 129 C LEU A 61 -12.473 6.451 5.512 1.00 73.10 C ATOM 130 O LEU A 61 -12.721 7.538 6.083 1.00 4.11 O ATOM 131 CB LEU A 61 -10.590 5.051 6.273 1.00 43.34 C ATOM 132 CG LEU A 61 -9.210 4.490 6.106 1.00 10.40 C ATOM 133 CD1 LEU A 61 -8.928 3.555 7.222 1.00 10.23 C ATOM 134 CD2 LEU A 61 -9.051 3.801 4.769 1.00 32.45 C ATOM 0 H LEU A 61 -9.387 7.144 5.891 1.00 52.23 H new ATOM 0 HA LEU A 61 -11.016 5.572 4.229 1.00 33.24 H new ATOM 0 HB2 LEU A 61 -10.647 5.542 7.244 1.00 43.34 H new ATOM 0 HB3 LEU A 61 -11.298 4.223 6.293 1.00 43.34 H new ATOM 0 HG LEU A 61 -8.491 5.309 6.129 1.00 10.40 H new ATOM 0 HD11 LEU A 61 -7.925 3.143 7.107 1.00 10.23 H new ATOM 0 HD12 LEU A 61 -8.994 4.089 8.170 1.00 10.23 H new ATOM 0 HD13 LEU A 61 -9.657 2.745 7.211 1.00 10.23 H new ATOM 0 HD21 LEU A 61 -8.039 3.406 4.681 1.00 32.45 H new ATOM 0 HD22 LEU A 61 -9.767 2.983 4.694 1.00 32.45 H new ATOM 0 HD23 LEU A 61 -9.232 4.517 3.967 1.00 32.45 H new ATOM 146 N PRO A 62 -13.449 5.602 5.094 1.00 23.14 N ATOM 147 CA PRO A 62 -14.874 5.809 5.378 1.00 42.10 C ATOM 148 C PRO A 62 -15.148 5.790 6.866 1.00 53.54 C ATOM 149 O PRO A 62 -14.338 5.254 7.643 1.00 51.42 O ATOM 150 CB PRO A 62 -15.569 4.627 4.693 1.00 14.54 C ATOM 151 CG PRO A 62 -14.498 3.630 4.434 1.00 32.43 C ATOM 152 CD PRO A 62 -13.224 4.390 4.294 1.00 1.32 C ATOM 0 HA PRO A 62 -15.226 6.776 5.019 1.00 42.10 H new ATOM 0 HB2 PRO A 62 -16.349 4.208 5.329 1.00 14.54 H new ATOM 0 HB3 PRO A 62 -16.048 4.938 3.765 1.00 14.54 H new ATOM 0 HG2 PRO A 62 -14.432 2.913 5.252 1.00 32.43 H new ATOM 0 HG3 PRO A 62 -14.710 3.062 3.528 1.00 32.43 H new ATOM 0 HD2 PRO A 62 -12.374 3.818 4.665 1.00 1.32 H new ATOM 0 HD3 PRO A 62 -13.015 4.632 3.252 1.00 1.32 H new ATOM 160 N LEU A 63 -16.297 6.311 7.255 1.00 74.21 N ATOM 161 CA LEU A 63 -16.644 6.464 8.658 1.00 71.35 C ATOM 162 C LEU A 63 -16.623 5.135 9.381 1.00 40.05 C ATOM 163 O LEU A 63 -15.983 5.014 10.418 1.00 32.41 O ATOM 164 CB LEU A 63 -18.003 7.138 8.814 1.00 52.52 C ATOM 165 CG LEU A 63 -18.407 7.514 10.240 1.00 22.44 C ATOM 166 CD1 LEU A 63 -17.397 8.481 10.846 1.00 51.42 C ATOM 167 CD2 LEU A 63 -19.801 8.118 10.254 1.00 3.14 C ATOM 0 H LEU A 63 -17.015 6.640 6.610 1.00 74.21 H new ATOM 0 HA LEU A 63 -15.889 7.105 9.114 1.00 71.35 H new ATOM 0 HB2 LEU A 63 -18.009 8.042 8.206 1.00 52.52 H new ATOM 0 HB3 LEU A 63 -18.764 6.474 8.405 1.00 52.52 H new ATOM 0 HG LEU A 63 -18.418 6.608 10.846 1.00 22.44 H new ATOM 0 HD11 LEU A 63 -17.702 8.737 11.861 1.00 51.42 H new ATOM 0 HD12 LEU A 63 -16.413 8.012 10.870 1.00 51.42 H new ATOM 0 HD13 LEU A 63 -17.352 9.387 10.241 1.00 51.42 H new ATOM 0 HD21 LEU A 63 -20.074 8.380 11.276 1.00 3.14 H new ATOM 0 HD22 LEU A 63 -19.816 9.014 9.633 1.00 3.14 H new ATOM 0 HD23 LEU A 63 -20.515 7.394 9.862 1.00 3.14 H new ATOM 179 N TRP A 64 -17.267 4.125 8.797 1.00 25.33 N ATOM 180 CA TRP A 64 -17.310 2.786 9.392 1.00 30.34 C ATOM 181 C TRP A 64 -15.897 2.241 9.618 1.00 23.22 C ATOM 182 O TRP A 64 -15.640 1.542 10.586 1.00 72.24 O ATOM 183 CB TRP A 64 -18.137 1.801 8.530 1.00 64.11 C ATOM 184 CG TRP A 64 -17.516 1.429 7.203 1.00 54.35 C ATOM 185 CD1 TRP A 64 -17.728 2.014 5.997 1.00 4.14 C ATOM 186 CD2 TRP A 64 -16.578 0.369 6.967 1.00 41.21 C ATOM 187 NE1 TRP A 64 -16.980 1.387 5.037 1.00 14.45 N ATOM 188 CE2 TRP A 64 -16.275 0.374 5.603 1.00 25.10 C ATOM 189 CE3 TRP A 64 -15.970 -0.574 7.787 1.00 22.13 C ATOM 190 CZ2 TRP A 64 -15.391 -0.535 5.032 1.00 22.14 C ATOM 191 CZ3 TRP A 64 -15.093 -1.470 7.228 1.00 1.22 C ATOM 192 CH2 TRP A 64 -14.812 -1.447 5.861 1.00 22.24 C ATOM 0 H TRP A 64 -17.767 4.207 7.912 1.00 25.33 H new ATOM 0 HA TRP A 64 -17.806 2.879 10.358 1.00 30.34 H new ATOM 0 HB2 TRP A 64 -18.301 0.889 9.105 1.00 64.11 H new ATOM 0 HB3 TRP A 64 -19.117 2.241 8.344 1.00 64.11 H new ATOM 0 HD1 TRP A 64 -18.389 2.850 5.821 1.00 4.14 H new ATOM 0 HE1 TRP A 64 -16.956 1.641 4.050 1.00 14.45 H new ATOM 0 HE3 TRP A 64 -16.184 -0.601 8.845 1.00 22.13 H new ATOM 0 HZ2 TRP A 64 -15.173 -0.518 3.974 1.00 22.14 H new ATOM 0 HZ3 TRP A 64 -14.612 -2.205 7.857 1.00 1.22 H new ATOM 0 HH2 TRP A 64 -14.120 -2.168 5.452 1.00 22.24 H new ATOM 203 N LYS A 65 -14.971 2.612 8.737 1.00 73.43 N ATOM 204 CA LYS A 65 -13.611 2.138 8.843 1.00 54.32 C ATOM 205 C LYS A 65 -12.894 2.777 9.996 1.00 34.51 C ATOM 206 O LYS A 65 -12.029 2.179 10.587 1.00 25.20 O ATOM 207 CB LYS A 65 -12.799 2.321 7.562 1.00 41.25 C ATOM 208 CG LYS A 65 -12.707 1.084 6.703 1.00 0.31 C ATOM 209 CD LYS A 65 -11.327 0.988 6.068 1.00 51.34 C ATOM 210 CE LYS A 65 -11.041 -0.390 5.485 1.00 0.21 C ATOM 211 NZ LYS A 65 -11.877 -0.721 4.319 1.00 20.32 N1+ ATOM 0 H LYS A 65 -15.145 3.236 7.949 1.00 73.43 H new ATOM 0 HA LYS A 65 -13.694 1.066 9.019 1.00 54.32 H new ATOM 0 HB2 LYS A 65 -13.244 3.124 6.975 1.00 41.25 H new ATOM 0 HB3 LYS A 65 -11.791 2.641 7.827 1.00 41.25 H new ATOM 0 HG2 LYS A 65 -12.900 0.197 7.307 1.00 0.31 H new ATOM 0 HG3 LYS A 65 -13.472 1.113 5.927 1.00 0.31 H new ATOM 0 HD2 LYS A 65 -11.242 1.736 5.280 1.00 51.34 H new ATOM 0 HD3 LYS A 65 -10.570 1.225 6.816 1.00 51.34 H new ATOM 0 HE2 LYS A 65 -9.991 -0.442 5.196 1.00 0.21 H new ATOM 0 HE3 LYS A 65 -11.196 -1.142 6.258 1.00 0.21 H new ATOM 0 HZ1 LYS A 65 -11.490 -1.560 3.841 1.00 20.32 H new ATOM 0 HZ2 LYS A 65 -12.849 -0.919 4.633 1.00 20.32 H new ATOM 0 HZ3 LYS A 65 -11.884 0.081 3.658 1.00 20.32 H new ATOM 225 N GLN A 66 -13.272 3.978 10.325 1.00 40.22 N ATOM 226 CA GLN A 66 -12.642 4.685 11.431 1.00 22.10 C ATOM 227 C GLN A 66 -13.020 4.006 12.714 1.00 72.01 C ATOM 228 O GLN A 66 -12.197 3.775 13.581 1.00 23.13 O ATOM 229 CB GLN A 66 -13.089 6.142 11.436 1.00 21.05 C ATOM 230 CG GLN A 66 -12.843 6.805 10.106 1.00 2.11 C ATOM 231 CD GLN A 66 -11.377 6.986 9.802 1.00 54.01 C ATOM 232 OE1 GLN A 66 -10.819 8.043 10.050 1.00 15.24 O ATOM 233 NE2 GLN A 66 -10.708 5.928 9.421 1.00 31.33 N ATOM 0 H GLN A 66 -14.011 4.498 9.852 1.00 40.22 H new ATOM 0 HA GLN A 66 -11.558 4.665 11.321 1.00 22.10 H new ATOM 0 HB2 GLN A 66 -14.150 6.196 11.679 1.00 21.05 H new ATOM 0 HB3 GLN A 66 -12.555 6.684 12.217 1.00 21.05 H new ATOM 0 HG2 GLN A 66 -13.301 6.208 9.318 1.00 2.11 H new ATOM 0 HG3 GLN A 66 -13.334 7.778 10.095 1.00 2.11 H new ATOM 0 HE21 GLN A 66 -11.201 5.058 9.220 1.00 31.33 H new ATOM 0 HE22 GLN A 66 -9.694 5.973 9.325 1.00 31.33 H new ATOM 242 N GLN A 67 -14.249 3.603 12.761 1.00 73.52 N ATOM 243 CA GLN A 67 -14.826 2.967 13.917 1.00 34.10 C ATOM 244 C GLN A 67 -14.270 1.565 14.051 1.00 23.24 C ATOM 245 O GLN A 67 -13.817 1.176 15.114 1.00 15.43 O ATOM 246 CB GLN A 67 -16.319 2.901 13.725 1.00 71.01 C ATOM 247 CG GLN A 67 -16.870 4.194 13.165 1.00 23.10 C ATOM 248 CD GLN A 67 -18.303 4.128 12.747 1.00 73.34 C ATOM 249 OE1 GLN A 67 -18.826 3.069 12.412 1.00 30.30 O ATOM 250 NE2 GLN A 67 -18.910 5.264 12.654 1.00 20.33 N ATOM 0 H GLN A 67 -14.900 3.706 11.983 1.00 73.52 H new ATOM 0 HA GLN A 67 -14.587 3.532 14.818 1.00 34.10 H new ATOM 0 HB2 GLN A 67 -16.563 2.080 13.051 1.00 71.01 H new ATOM 0 HB3 GLN A 67 -16.799 2.684 14.679 1.00 71.01 H new ATOM 0 HG2 GLN A 67 -16.759 4.976 13.916 1.00 23.10 H new ATOM 0 HG3 GLN A 67 -16.267 4.489 12.306 1.00 23.10 H new ATOM 0 HE21 GLN A 67 -18.437 6.120 12.944 1.00 20.33 H new ATOM 0 HE22 GLN A 67 -19.862 5.305 12.290 1.00 20.33 H new ATOM 259 N ALA A 68 -14.249 0.846 12.934 1.00 32.52 N ATOM 260 CA ALA A 68 -13.802 -0.542 12.887 1.00 42.34 C ATOM 261 C ALA A 68 -12.320 -0.672 13.178 1.00 2.44 C ATOM 262 O ALA A 68 -11.867 -1.689 13.718 1.00 10.02 O ATOM 263 CB ALA A 68 -14.123 -1.154 11.533 1.00 31.10 C ATOM 0 H ALA A 68 -14.544 1.212 12.029 1.00 32.52 H new ATOM 0 HA ALA A 68 -14.340 -1.083 13.666 1.00 42.34 H new ATOM 0 HB1 ALA A 68 -13.784 -2.190 11.512 1.00 31.10 H new ATOM 0 HB2 ALA A 68 -15.199 -1.121 11.365 1.00 31.10 H new ATOM 0 HB3 ALA A 68 -13.616 -0.591 10.750 1.00 31.10 H new ATOM 269 N LEU A 69 -11.567 0.345 12.845 1.00 31.02 N ATOM 270 CA LEU A 69 -10.146 0.306 13.074 1.00 42.43 C ATOM 271 C LEU A 69 -9.813 0.773 14.450 1.00 33.11 C ATOM 272 O LEU A 69 -9.054 0.151 15.142 1.00 64.10 O ATOM 273 CB LEU A 69 -9.395 1.113 12.053 1.00 43.14 C ATOM 274 CG LEU A 69 -9.462 0.602 10.625 1.00 73.01 C ATOM 275 CD1 LEU A 69 -8.609 1.457 9.751 1.00 1.33 C ATOM 276 CD2 LEU A 69 -9.035 -0.848 10.536 1.00 62.55 C ATOM 0 H LEU A 69 -11.911 1.205 12.417 1.00 31.02 H new ATOM 0 HA LEU A 69 -9.834 -0.733 12.974 1.00 42.43 H new ATOM 0 HB2 LEU A 69 -9.778 2.133 12.072 1.00 43.14 H new ATOM 0 HB3 LEU A 69 -8.348 1.159 12.353 1.00 43.14 H new ATOM 0 HG LEU A 69 -10.496 0.657 10.285 1.00 73.01 H new ATOM 0 HD11 LEU A 69 -8.657 1.091 8.726 1.00 1.33 H new ATOM 0 HD12 LEU A 69 -8.968 2.486 9.786 1.00 1.33 H new ATOM 0 HD13 LEU A 69 -7.578 1.421 10.102 1.00 1.33 H new ATOM 0 HD21 LEU A 69 -9.095 -1.182 9.500 1.00 62.55 H new ATOM 0 HD22 LEU A 69 -8.009 -0.948 10.891 1.00 62.55 H new ATOM 0 HD23 LEU A 69 -9.693 -1.460 11.153 1.00 62.55 H new ATOM 288 N MET A 70 -10.397 1.864 14.875 1.00 52.21 N ATOM 289 CA MET A 70 -10.149 2.342 16.233 1.00 4.21 C ATOM 290 C MET A 70 -10.750 1.389 17.268 1.00 11.43 C ATOM 291 O MET A 70 -10.422 1.439 18.456 1.00 73.34 O ATOM 292 CB MET A 70 -10.661 3.739 16.392 1.00 43.52 C ATOM 293 CG MET A 70 -10.018 4.738 15.442 1.00 74.24 C ATOM 294 SD MET A 70 -8.310 5.216 15.844 1.00 32.15 S ATOM 295 CE MET A 70 -7.355 3.764 15.393 1.00 33.34 C ATOM 0 H MET A 70 -11.036 2.436 14.323 1.00 52.21 H new ATOM 0 HA MET A 70 -9.073 2.362 16.408 1.00 4.21 H new ATOM 0 HB2 MET A 70 -11.739 3.742 16.233 1.00 43.52 H new ATOM 0 HB3 MET A 70 -10.490 4.065 17.418 1.00 43.52 H new ATOM 0 HG2 MET A 70 -10.032 4.317 14.437 1.00 74.24 H new ATOM 0 HG3 MET A 70 -10.632 5.638 15.419 1.00 74.24 H new ATOM 0 HE1 MET A 70 -6.425 4.074 14.917 1.00 33.34 H new ATOM 0 HE2 MET A 70 -7.129 3.185 16.288 1.00 33.34 H new ATOM 0 HE3 MET A 70 -7.931 3.151 14.700 1.00 33.34 H new ATOM 305 N LYS A 71 -11.642 0.547 16.795 1.00 45.41 N ATOM 306 CA LYS A 71 -12.214 -0.557 17.557 1.00 24.43 C ATOM 307 C LYS A 71 -11.108 -1.453 18.135 1.00 13.24 C ATOM 308 O LYS A 71 -11.149 -1.809 19.311 1.00 70.43 O ATOM 309 CB LYS A 71 -13.072 -1.402 16.615 1.00 1.24 C ATOM 310 CG LYS A 71 -13.744 -2.614 17.228 1.00 21.45 C ATOM 311 CD LYS A 71 -14.313 -3.502 16.134 1.00 74.11 C ATOM 312 CE LYS A 71 -15.065 -4.697 16.692 1.00 54.04 C ATOM 313 NZ LYS A 71 -16.336 -4.314 17.330 1.00 64.44 N1+ ATOM 0 H LYS A 71 -12.004 0.607 15.843 1.00 45.41 H new ATOM 0 HA LYS A 71 -12.806 -0.150 18.376 1.00 24.43 H new ATOM 0 HB2 LYS A 71 -13.844 -0.762 16.188 1.00 1.24 H new ATOM 0 HB3 LYS A 71 -12.445 -1.739 15.790 1.00 1.24 H new ATOM 0 HG2 LYS A 71 -13.026 -3.175 17.826 1.00 21.45 H new ATOM 0 HG3 LYS A 71 -14.540 -2.297 17.901 1.00 21.45 H new ATOM 0 HD2 LYS A 71 -14.983 -2.916 15.505 1.00 74.11 H new ATOM 0 HD3 LYS A 71 -13.502 -3.852 15.495 1.00 74.11 H new ATOM 0 HE2 LYS A 71 -15.265 -5.405 15.888 1.00 54.04 H new ATOM 0 HE3 LYS A 71 -14.437 -5.210 17.420 1.00 54.04 H new ATOM 0 HZ1 LYS A 71 -16.851 -5.170 17.619 1.00 64.44 H new ATOM 0 HZ2 LYS A 71 -16.142 -3.728 18.167 1.00 64.44 H new ATOM 0 HZ3 LYS A 71 -16.914 -3.774 16.655 1.00 64.44 H new ATOM 327 N GLU A 72 -10.088 -1.774 17.317 1.00 20.34 N ATOM 328 CA GLU A 72 -9.033 -2.720 17.751 1.00 71.04 C ATOM 329 C GLU A 72 -8.160 -2.103 18.836 1.00 21.41 C ATOM 330 O GLU A 72 -7.541 -2.807 19.634 1.00 35.00 O ATOM 331 CB GLU A 72 -8.134 -3.159 16.579 1.00 12.22 C ATOM 332 CG GLU A 72 -7.336 -2.017 15.984 1.00 73.31 C ATOM 333 CD GLU A 72 -6.381 -2.414 14.916 1.00 42.54 C ATOM 334 OE1 GLU A 72 -6.816 -2.872 13.851 1.00 63.14 O1- ATOM 335 OE2 GLU A 72 -5.172 -2.242 15.110 1.00 31.14 O ATOM 0 H GLU A 72 -9.969 -1.405 16.374 1.00 20.34 H new ATOM 0 HA GLU A 72 -9.547 -3.597 18.145 1.00 71.04 H new ATOM 0 HB2 GLU A 72 -7.448 -3.933 16.925 1.00 12.22 H new ATOM 0 HB3 GLU A 72 -8.753 -3.606 15.801 1.00 12.22 H new ATOM 0 HG2 GLU A 72 -8.029 -1.281 15.577 1.00 73.31 H new ATOM 0 HG3 GLU A 72 -6.782 -1.525 16.783 1.00 73.31 H new ATOM 342 N LYS A 73 -8.125 -0.793 18.863 1.00 4.24 N ATOM 343 CA LYS A 73 -7.276 -0.073 19.776 1.00 73.12 C ATOM 344 C LYS A 73 -8.061 0.501 20.948 1.00 70.02 C ATOM 345 O LYS A 73 -7.563 1.333 21.698 1.00 61.15 O ATOM 346 CB LYS A 73 -6.473 0.994 19.026 1.00 23.34 C ATOM 347 CG LYS A 73 -5.441 0.400 18.065 1.00 41.42 C ATOM 348 CD LYS A 73 -4.628 1.474 17.380 1.00 74.31 C ATOM 349 CE LYS A 73 -3.422 0.898 16.632 1.00 23.50 C ATOM 350 NZ LYS A 73 -3.776 0.010 15.490 1.00 14.23 N1+ ATOM 0 H LYS A 73 -8.685 -0.198 18.252 1.00 4.24 H new ATOM 0 HA LYS A 73 -6.564 -0.775 20.210 1.00 73.12 H new ATOM 0 HB2 LYS A 73 -7.159 1.630 18.466 1.00 23.34 H new ATOM 0 HB3 LYS A 73 -5.964 1.632 19.748 1.00 23.34 H new ATOM 0 HG2 LYS A 73 -4.775 -0.266 18.613 1.00 41.42 H new ATOM 0 HG3 LYS A 73 -5.949 -0.205 17.314 1.00 41.42 H new ATOM 0 HD2 LYS A 73 -5.263 2.016 16.679 1.00 74.31 H new ATOM 0 HD3 LYS A 73 -4.283 2.195 18.121 1.00 74.31 H new ATOM 0 HE2 LYS A 73 -2.812 1.722 16.261 1.00 23.50 H new ATOM 0 HE3 LYS A 73 -2.807 0.337 17.336 1.00 23.50 H new ATOM 0 HZ1 LYS A 73 -2.906 -0.351 15.049 1.00 14.23 H new ATOM 0 HZ2 LYS A 73 -4.347 -0.788 15.835 1.00 14.23 H new ATOM 0 HZ3 LYS A 73 -4.323 0.548 14.788 1.00 14.23 H new ATOM 364 N GLY A 74 -9.292 0.046 21.094 1.00 25.44 N ATOM 365 CA GLY A 74 -10.096 0.411 22.241 1.00 34.42 C ATOM 366 C GLY A 74 -10.651 1.828 22.225 1.00 13.25 C ATOM 367 O GLY A 74 -10.910 2.406 23.287 1.00 23.41 O ATOM 0 H GLY A 74 -9.755 -0.577 20.432 1.00 25.44 H new ATOM 0 HA2 GLY A 74 -10.930 -0.287 22.316 1.00 34.42 H new ATOM 0 HA3 GLY A 74 -9.494 0.285 23.141 1.00 34.42 H new ATOM 371 N LEU A 75 -10.811 2.416 21.062 1.00 15.11 N ATOM 372 CA LEU A 75 -11.459 3.721 20.993 1.00 43.23 C ATOM 373 C LEU A 75 -12.942 3.521 20.818 1.00 64.54 C ATOM 374 O LEU A 75 -13.760 4.283 21.322 1.00 4.55 O ATOM 375 CB LEU A 75 -10.912 4.611 19.873 1.00 73.14 C ATOM 376 CG LEU A 75 -9.479 5.131 20.026 1.00 22.34 C ATOM 377 CD1 LEU A 75 -8.435 4.061 19.747 1.00 33.23 C ATOM 378 CD2 LEU A 75 -9.276 6.339 19.156 1.00 22.15 C ATOM 0 H LEU A 75 -10.512 2.030 20.166 1.00 15.11 H new ATOM 0 HA LEU A 75 -11.246 4.242 21.927 1.00 43.23 H new ATOM 0 HB2 LEU A 75 -10.970 4.052 18.939 1.00 73.14 H new ATOM 0 HB3 LEU A 75 -11.574 5.471 19.772 1.00 73.14 H new ATOM 0 HG LEU A 75 -9.342 5.420 21.068 1.00 22.34 H new ATOM 0 HD11 LEU A 75 -7.438 4.484 19.870 1.00 33.23 H new ATOM 0 HD12 LEU A 75 -8.566 3.234 20.444 1.00 33.23 H new ATOM 0 HD13 LEU A 75 -8.551 3.697 18.726 1.00 33.23 H new ATOM 0 HD21 LEU A 75 -8.255 6.702 19.271 1.00 22.15 H new ATOM 0 HD22 LEU A 75 -9.451 6.071 18.114 1.00 22.15 H new ATOM 0 HD23 LEU A 75 -9.975 7.122 19.451 1.00 22.15 H new ATOM 390 N PHE A 76 -13.270 2.499 20.090 1.00 14.43 N ATOM 391 CA PHE A 76 -14.637 2.100 19.889 1.00 51.13 C ATOM 392 C PHE A 76 -14.842 0.737 20.511 1.00 61.11 C ATOM 393 O PHE A 76 -14.513 -0.296 19.913 1.00 44.22 O ATOM 394 CB PHE A 76 -15.016 2.095 18.395 1.00 52.40 C ATOM 395 CG PHE A 76 -15.080 3.468 17.769 1.00 3.10 C ATOM 396 CD1 PHE A 76 -13.948 4.069 17.252 1.00 14.22 C ATOM 397 CD2 PHE A 76 -16.281 4.152 17.700 1.00 10.24 C ATOM 398 CE1 PHE A 76 -14.010 5.325 16.680 1.00 3.52 C ATOM 399 CE2 PHE A 76 -16.352 5.408 17.130 1.00 44.11 C ATOM 400 CZ PHE A 76 -15.213 5.996 16.619 1.00 74.14 C ATOM 0 H PHE A 76 -12.591 1.908 19.611 1.00 14.43 H new ATOM 0 HA PHE A 76 -15.294 2.824 20.372 1.00 51.13 H new ATOM 0 HB2 PHE A 76 -14.290 1.492 17.849 1.00 52.40 H new ATOM 0 HB3 PHE A 76 -15.985 1.609 18.279 1.00 52.40 H new ATOM 0 HD1 PHE A 76 -13.002 3.550 17.296 1.00 14.22 H new ATOM 0 HD2 PHE A 76 -17.176 3.697 18.098 1.00 10.24 H new ATOM 0 HE1 PHE A 76 -13.116 5.781 16.281 1.00 3.52 H new ATOM 0 HE2 PHE A 76 -17.297 5.929 17.084 1.00 44.11 H new ATOM 0 HZ PHE A 76 -15.264 6.978 16.173 1.00 74.14 H new HETATM 410 N NH2 A 77 -15.305 0.726 21.722 1.00 63.21 N TER 413 NH2 A 77