USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 217 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= -1.88! (180deg=-3.52!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.0214 F(o=-0.58,f=-0.021) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.561 K(o=0.56,f=-0.48) USER MOD Single : A 67 GLN : amide:sc= -0.237 X(o=-0.24,f=-0.22) USER MOD Single : A 68 ASN : amide:sc= 1.18 K(o=1.2,f=-0.056) USER MOD Single : A 70 LYS NZ :NH3+ 166:sc= -0.0591 (180deg=-0.312) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000191) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 -18.715 2.954 5.056 1.00 55.54 C HETATM 2 C ACE A 52 -17.708 3.657 5.926 1.00 71.02 C HETATM 3 O ACE A 52 -17.226 3.103 6.921 1.00 23.51 O HETATM 0 H1 ACE A 52 -19.645 3.523 5.043 1.00 55.54 H new HETATM 0 H2 ACE A 52 -18.325 2.872 4.041 1.00 55.54 H new HETATM 0 H3 ACE A 52 -18.906 1.957 5.453 1.00 55.54 H new ATOM 7 N MET A 53 -17.370 4.860 5.569 1.00 20.12 N ATOM 8 CA MET A 53 -16.421 5.649 6.324 1.00 32.31 C ATOM 9 C MET A 53 -17.121 6.810 6.965 1.00 75.45 C ATOM 10 O MET A 53 -17.518 7.758 6.288 1.00 32.21 O ATOM 11 CB MET A 53 -15.275 6.154 5.429 1.00 24.04 C ATOM 12 CG MET A 53 -14.238 5.110 5.005 1.00 45.43 C ATOM 13 SD MET A 53 -12.931 4.781 6.239 1.00 50.43 S ATOM 14 CE MET A 53 -13.828 4.046 7.608 1.00 23.05 C ATOM 0 H MET A 53 -17.742 5.331 4.744 1.00 20.12 H new ATOM 0 HA MET A 53 -15.989 5.013 7.096 1.00 32.31 H new ATOM 0 HB2 MET A 53 -15.710 6.590 4.530 1.00 24.04 H new ATOM 0 HB3 MET A 53 -14.758 6.957 5.955 1.00 24.04 H new ATOM 0 HG2 MET A 53 -14.754 4.175 4.785 1.00 45.43 H new ATOM 0 HG3 MET A 53 -13.768 5.441 4.079 1.00 45.43 H new ATOM 0 HE1 MET A 53 -13.145 3.450 8.212 1.00 23.05 H new ATOM 0 HE2 MET A 53 -14.263 4.834 8.223 1.00 23.05 H new ATOM 0 HE3 MET A 53 -14.622 3.407 7.222 1.00 23.05 H new ATOM 24 N THR A 54 -17.320 6.731 8.241 1.00 53.10 N ATOM 25 CA THR A 54 -17.945 7.795 8.959 1.00 50.44 C ATOM 26 C THR A 54 -16.931 8.501 9.848 1.00 24.14 C ATOM 27 O THR A 54 -16.874 9.729 9.890 1.00 43.13 O ATOM 28 CB THR A 54 -19.160 7.290 9.774 1.00 53.12 C ATOM 29 OG1 THR A 54 -18.820 6.064 10.460 1.00 73.33 O ATOM 30 CG2 THR A 54 -20.362 7.054 8.871 1.00 71.43 C ATOM 0 H THR A 54 -17.055 5.930 8.814 1.00 53.10 H new ATOM 0 HA THR A 54 -18.324 8.518 8.236 1.00 50.44 H new ATOM 0 HB THR A 54 -19.421 8.056 10.504 1.00 53.12 H new ATOM 0 HG1 THR A 54 -19.593 5.752 10.975 1.00 73.33 H new ATOM 0 HG21 THR A 54 -21.202 6.700 9.469 1.00 71.43 H new ATOM 0 HG22 THR A 54 -20.635 7.987 8.378 1.00 71.43 H new ATOM 0 HG23 THR A 54 -20.111 6.306 8.119 1.00 71.43 H new ATOM 38 N ARG A 55 -16.087 7.726 10.488 1.00 42.34 N ATOM 39 CA ARG A 55 -15.105 8.257 11.396 1.00 22.21 C ATOM 40 C ARG A 55 -13.983 8.957 10.616 1.00 71.52 C ATOM 41 O ARG A 55 -13.344 8.355 9.759 1.00 30.14 O ATOM 42 CB ARG A 55 -14.580 7.123 12.326 1.00 62.23 C ATOM 43 CG ARG A 55 -13.674 7.563 13.487 1.00 63.23 C ATOM 44 CD ARG A 55 -12.238 7.827 13.065 1.00 53.23 C ATOM 45 NE ARG A 55 -11.457 8.428 14.147 1.00 64.34 N ATOM 46 CZ ARG A 55 -10.242 8.977 13.998 1.00 72.01 C ATOM 47 NH1 ARG A 55 -9.514 8.724 12.908 1.00 51.23 N1+ ATOM 48 NH2 ARG A 55 -9.728 9.719 14.972 1.00 54.13 N ATOM 0 H ARG A 55 -16.064 6.711 10.392 1.00 42.34 H new ATOM 0 HA ARG A 55 -15.560 9.013 12.036 1.00 22.21 H new ATOM 0 HB2 ARG A 55 -15.439 6.596 12.742 1.00 62.23 H new ATOM 0 HB3 ARG A 55 -14.031 6.406 11.716 1.00 62.23 H new ATOM 0 HG2 ARG A 55 -14.085 8.467 13.936 1.00 63.23 H new ATOM 0 HG3 ARG A 55 -13.683 6.792 14.257 1.00 63.23 H new ATOM 0 HD2 ARG A 55 -11.772 6.891 12.756 1.00 53.23 H new ATOM 0 HD3 ARG A 55 -12.229 8.489 12.199 1.00 53.23 H new ATOM 0 HE ARG A 55 -11.866 8.430 15.081 1.00 64.34 H new ATOM 0 HH11 ARG A 55 -9.881 8.110 12.181 1.00 51.23 H new ATOM 0 HH12 ARG A 55 -8.591 9.145 12.802 1.00 51.23 H new ATOM 0 HH21 ARG A 55 -10.257 9.870 15.831 1.00 54.13 H new ATOM 0 HH22 ARG A 55 -8.804 10.137 14.861 1.00 54.13 H new ATOM 62 N SER A 56 -13.828 10.250 10.888 1.00 62.12 N ATOM 63 CA SER A 56 -12.779 11.133 10.347 1.00 43.44 C ATOM 64 C SER A 56 -12.934 11.495 8.844 1.00 41.02 C ATOM 65 O SER A 56 -12.563 12.607 8.439 1.00 62.11 O ATOM 66 CB SER A 56 -11.369 10.580 10.651 1.00 12.45 C ATOM 67 OG SER A 56 -10.359 11.534 10.350 1.00 5.21 O ATOM 0 H SER A 56 -14.458 10.742 11.522 1.00 62.12 H new ATOM 0 HA SER A 56 -12.911 12.078 10.874 1.00 43.44 H new ATOM 0 HB2 SER A 56 -11.305 10.301 11.703 1.00 12.45 H new ATOM 0 HB3 SER A 56 -11.199 9.674 10.070 1.00 12.45 H new ATOM 0 HG SER A 56 -9.479 11.154 10.555 1.00 5.21 H new ATOM 73 N ALA A 57 -13.493 10.590 8.042 1.00 73.03 N ATOM 74 CA ALA A 57 -13.618 10.766 6.573 1.00 12.00 C ATOM 75 C ALA A 57 -14.241 12.096 6.161 1.00 1.23 C ATOM 76 O ALA A 57 -13.777 12.752 5.227 1.00 4.53 O ATOM 77 CB ALA A 57 -14.379 9.608 5.960 1.00 21.40 C ATOM 0 H ALA A 57 -13.877 9.708 8.381 1.00 73.03 H new ATOM 0 HA ALA A 57 -12.599 10.779 6.185 1.00 12.00 H new ATOM 0 HB1 ALA A 57 -14.460 9.755 4.883 1.00 21.40 H new ATOM 0 HB2 ALA A 57 -13.848 8.677 6.160 1.00 21.40 H new ATOM 0 HB3 ALA A 57 -15.377 9.557 6.395 1.00 21.40 H new ATOM 83 N PHE A 58 -15.237 12.490 6.894 1.00 34.32 N ATOM 84 CA PHE A 58 -15.999 13.724 6.660 1.00 10.52 C ATOM 85 C PHE A 58 -15.097 14.973 6.614 1.00 12.34 C ATOM 86 O PHE A 58 -15.359 15.907 5.858 1.00 31.05 O ATOM 87 CB PHE A 58 -17.076 13.874 7.748 1.00 61.32 C ATOM 88 CG PHE A 58 -17.975 15.082 7.613 1.00 2.33 C ATOM 89 CD1 PHE A 58 -19.059 15.060 6.755 1.00 20.10 C ATOM 90 CD2 PHE A 58 -17.745 16.231 8.360 1.00 11.22 C ATOM 91 CE1 PHE A 58 -19.895 16.156 6.641 1.00 12.41 C ATOM 92 CE2 PHE A 58 -18.578 17.325 8.252 1.00 71.41 C ATOM 93 CZ PHE A 58 -19.655 17.288 7.392 1.00 11.22 C ATOM 0 H PHE A 58 -15.568 11.961 7.701 1.00 34.32 H new ATOM 0 HA PHE A 58 -16.471 13.645 5.681 1.00 10.52 H new ATOM 0 HB2 PHE A 58 -17.697 12.978 7.745 1.00 61.32 H new ATOM 0 HB3 PHE A 58 -16.583 13.917 8.719 1.00 61.32 H new ATOM 0 HD1 PHE A 58 -19.255 14.176 6.166 1.00 20.10 H new ATOM 0 HD2 PHE A 58 -16.902 16.268 9.034 1.00 11.22 H new ATOM 0 HE1 PHE A 58 -20.736 16.126 5.964 1.00 12.41 H new ATOM 0 HE2 PHE A 58 -18.387 18.210 8.841 1.00 71.41 H new ATOM 0 HZ PHE A 58 -20.309 18.143 7.307 1.00 11.22 H new ATOM 103 N ALA A 59 -14.017 14.958 7.382 1.00 14.12 N ATOM 104 CA ALA A 59 -13.125 16.102 7.468 1.00 34.20 C ATOM 105 C ALA A 59 -12.280 16.258 6.209 1.00 62.22 C ATOM 106 O ALA A 59 -11.879 17.370 5.858 1.00 2.22 O ATOM 107 CB ALA A 59 -12.234 15.997 8.691 1.00 70.43 C ATOM 0 H ALA A 59 -13.738 14.162 7.956 1.00 14.12 H new ATOM 0 HA ALA A 59 -13.748 16.992 7.561 1.00 34.20 H new ATOM 0 HB1 ALA A 59 -11.574 16.863 8.736 1.00 70.43 H new ATOM 0 HB2 ALA A 59 -12.851 15.964 9.589 1.00 70.43 H new ATOM 0 HB3 ALA A 59 -11.635 15.088 8.628 1.00 70.43 H new ATOM 113 N ASN A 60 -12.017 15.163 5.516 1.00 71.13 N ATOM 114 CA ASN A 60 -11.184 15.242 4.326 1.00 14.21 C ATOM 115 C ASN A 60 -12.010 15.331 3.070 1.00 62.50 C ATOM 116 O ASN A 60 -11.482 15.515 1.976 1.00 23.21 O ATOM 117 CB ASN A 60 -10.144 14.127 4.235 1.00 50.13 C ATOM 118 CG ASN A 60 -10.690 12.756 4.123 1.00 75.52 C ATOM 119 OD1 ASN A 60 -10.672 12.109 5.220 1.00 71.23 O flip ATOM 120 ND2 ASN A 60 -11.030 12.266 3.043 1.00 60.33 N flip ATOM 0 H ASN A 60 -12.358 14.230 5.748 1.00 71.13 H new ATOM 0 HA ASN A 60 -10.621 16.170 4.423 1.00 14.21 H new ATOM 0 HB2 ASN A 60 -9.507 14.318 3.371 1.00 50.13 H new ATOM 0 HB3 ASN A 60 -9.507 14.175 5.118 1.00 50.13 H new ATOM 0 HD21 ASN A 60 -11.023 12.838 2.199 1.00 60.33 H new ATOM 0 HD22 ASN A 60 -11.318 11.289 2.995 1.00 60.33 H new ATOM 127 N LEU A 61 -13.303 15.200 3.224 1.00 11.34 N ATOM 128 CA LEU A 61 -14.230 15.391 2.143 1.00 11.21 C ATOM 129 C LEU A 61 -14.265 16.871 1.807 1.00 11.13 C ATOM 130 O LEU A 61 -13.993 17.716 2.678 1.00 10.32 O ATOM 131 CB LEU A 61 -15.643 14.923 2.528 1.00 11.21 C ATOM 132 CG LEU A 61 -15.809 13.451 2.897 1.00 3.30 C ATOM 133 CD1 LEU A 61 -17.257 13.165 3.260 1.00 22.00 C ATOM 134 CD2 LEU A 61 -15.361 12.553 1.756 1.00 41.11 C ATOM 0 H LEU A 61 -13.743 14.956 4.111 1.00 11.34 H new ATOM 0 HA LEU A 61 -13.904 14.801 1.286 1.00 11.21 H new ATOM 0 HB2 LEU A 61 -15.981 15.524 3.372 1.00 11.21 H new ATOM 0 HB3 LEU A 61 -16.311 15.141 1.694 1.00 11.21 H new ATOM 0 HG LEU A 61 -15.179 13.239 3.761 1.00 3.30 H new ATOM 0 HD11 LEU A 61 -17.365 12.112 3.522 1.00 22.00 H new ATOM 0 HD12 LEU A 61 -17.548 13.782 4.110 1.00 22.00 H new ATOM 0 HD13 LEU A 61 -17.898 13.395 2.409 1.00 22.00 H new ATOM 0 HD21 LEU A 61 -15.489 11.509 2.043 1.00 41.11 H new ATOM 0 HD22 LEU A 61 -15.962 12.762 0.871 1.00 41.11 H new ATOM 0 HD23 LEU A 61 -14.311 12.742 1.535 1.00 41.11 H new ATOM 146 N PRO A 62 -14.572 17.219 0.567 1.00 2.24 N ATOM 147 CA PRO A 62 -14.627 18.590 0.150 1.00 33.11 C ATOM 148 C PRO A 62 -15.794 19.316 0.797 1.00 22.01 C ATOM 149 O PRO A 62 -16.778 18.688 1.232 1.00 51.43 O ATOM 150 CB PRO A 62 -14.804 18.512 -1.361 1.00 61.54 C ATOM 151 CG PRO A 62 -15.356 17.173 -1.621 1.00 11.41 C ATOM 152 CD PRO A 62 -14.899 16.299 -0.510 1.00 44.11 C ATOM 0 HA PRO A 62 -13.736 19.147 0.440 1.00 33.11 H new ATOM 0 HB2 PRO A 62 -15.478 19.291 -1.718 1.00 61.54 H new ATOM 0 HB3 PRO A 62 -13.853 18.652 -1.876 1.00 61.54 H new ATOM 0 HG2 PRO A 62 -16.445 17.205 -1.665 1.00 11.41 H new ATOM 0 HG3 PRO A 62 -15.009 16.791 -2.581 1.00 11.41 H new ATOM 0 HD2 PRO A 62 -15.678 15.598 -0.210 1.00 44.11 H new ATOM 0 HD3 PRO A 62 -14.032 15.706 -0.802 1.00 44.11 H new ATOM 160 N LEU A 63 -15.706 20.619 0.821 1.00 44.45 N ATOM 161 CA LEU A 63 -16.698 21.455 1.476 1.00 10.12 C ATOM 162 C LEU A 63 -18.069 21.291 0.879 1.00 13.53 C ATOM 163 O LEU A 63 -19.052 21.266 1.597 1.00 74.21 O ATOM 164 CB LEU A 63 -16.296 22.940 1.508 1.00 10.02 C ATOM 165 CG LEU A 63 -15.220 23.357 2.527 1.00 44.14 C ATOM 166 CD1 LEU A 63 -15.603 22.923 3.934 1.00 2.52 C ATOM 167 CD2 LEU A 63 -13.849 22.840 2.153 1.00 75.11 C ATOM 0 H LEU A 63 -14.944 21.141 0.387 1.00 44.45 H new ATOM 0 HA LEU A 63 -16.738 21.105 2.507 1.00 10.12 H new ATOM 0 HB2 LEU A 63 -15.944 23.216 0.514 1.00 10.02 H new ATOM 0 HB3 LEU A 63 -17.192 23.528 1.704 1.00 10.02 H new ATOM 0 HG LEU A 63 -15.167 24.446 2.508 1.00 44.14 H new ATOM 0 HD11 LEU A 63 -14.826 23.230 4.634 1.00 2.52 H new ATOM 0 HD12 LEU A 63 -16.548 23.389 4.214 1.00 2.52 H new ATOM 0 HD13 LEU A 63 -15.710 21.839 3.964 1.00 2.52 H new ATOM 0 HD21 LEU A 63 -13.123 23.159 2.901 1.00 75.11 H new ATOM 0 HD22 LEU A 63 -13.870 21.751 2.110 1.00 75.11 H new ATOM 0 HD23 LEU A 63 -13.564 23.236 1.178 1.00 75.11 H new ATOM 179 N TRP A 64 -18.139 21.118 -0.426 1.00 13.31 N ATOM 180 CA TRP A 64 -19.427 20.956 -1.082 1.00 64.15 C ATOM 181 C TRP A 64 -20.127 19.652 -0.655 1.00 0.31 C ATOM 182 O TRP A 64 -21.346 19.579 -0.644 1.00 75.32 O ATOM 183 CB TRP A 64 -19.316 21.081 -2.614 1.00 34.04 C ATOM 184 CG TRP A 64 -18.402 20.085 -3.259 1.00 1.22 C ATOM 185 CD1 TRP A 64 -17.093 20.264 -3.584 1.00 3.03 C ATOM 186 CD2 TRP A 64 -18.735 18.753 -3.660 1.00 61.41 C ATOM 187 NE1 TRP A 64 -16.594 19.122 -4.151 1.00 2.13 N ATOM 188 CE2 TRP A 64 -17.583 18.183 -4.209 1.00 20.44 C ATOM 189 CE3 TRP A 64 -19.899 17.990 -3.599 1.00 75.45 C ATOM 190 CZ2 TRP A 64 -17.555 16.885 -4.697 1.00 11.45 C ATOM 191 CZ3 TRP A 64 -19.873 16.701 -4.086 1.00 25.03 C ATOM 192 CH2 TRP A 64 -18.707 16.159 -4.628 1.00 5.13 C ATOM 0 H TRP A 64 -17.332 21.086 -1.049 1.00 13.31 H new ATOM 0 HA TRP A 64 -20.060 21.778 -0.748 1.00 64.15 H new ATOM 0 HB2 TRP A 64 -20.311 20.974 -3.047 1.00 34.04 H new ATOM 0 HB3 TRP A 64 -18.968 22.085 -2.859 1.00 34.04 H new ATOM 0 HD1 TRP A 64 -16.531 21.172 -3.419 1.00 3.03 H new ATOM 0 HE1 TRP A 64 -15.636 18.993 -4.478 1.00 2.13 H new ATOM 0 HE3 TRP A 64 -20.805 18.401 -3.178 1.00 75.45 H new ATOM 0 HZ2 TRP A 64 -16.653 16.464 -5.117 1.00 11.45 H new ATOM 0 HZ3 TRP A 64 -20.770 16.101 -4.048 1.00 25.03 H new ATOM 0 HH2 TRP A 64 -18.717 15.145 -5.000 1.00 5.13 H new ATOM 203 N LYS A 65 -19.347 18.640 -0.265 1.00 12.22 N ATOM 204 CA LYS A 65 -19.926 17.398 0.228 1.00 64.40 C ATOM 205 C LYS A 65 -20.506 17.620 1.576 1.00 73.24 C ATOM 206 O LYS A 65 -21.626 17.223 1.852 1.00 34.12 O ATOM 207 CB LYS A 65 -18.919 16.263 0.290 1.00 55.11 C ATOM 208 CG LYS A 65 -18.595 15.684 -1.052 1.00 64.22 C ATOM 209 CD LYS A 65 -17.849 14.390 -0.913 1.00 21.42 C ATOM 210 CE LYS A 65 -17.681 13.719 -2.272 1.00 22.33 C ATOM 211 NZ LYS A 65 -16.973 12.432 -2.184 1.00 51.41 N1+ ATOM 0 H LYS A 65 -18.327 18.659 -0.282 1.00 12.22 H new ATOM 0 HA LYS A 65 -20.702 17.103 -0.479 1.00 64.40 H new ATOM 0 HB2 LYS A 65 -18.001 16.626 0.752 1.00 55.11 H new ATOM 0 HB3 LYS A 65 -19.310 15.475 0.933 1.00 55.11 H new ATOM 0 HG2 LYS A 65 -19.515 15.519 -1.613 1.00 64.22 H new ATOM 0 HG3 LYS A 65 -17.996 16.394 -1.623 1.00 64.22 H new ATOM 0 HD2 LYS A 65 -16.871 14.574 -0.469 1.00 21.42 H new ATOM 0 HD3 LYS A 65 -18.386 13.725 -0.237 1.00 21.42 H new ATOM 0 HE2 LYS A 65 -18.663 13.560 -2.718 1.00 22.33 H new ATOM 0 HE3 LYS A 65 -17.133 14.386 -2.937 1.00 22.33 H new ATOM 0 HZ1 LYS A 65 -16.885 12.018 -3.134 1.00 51.41 H new ATOM 0 HZ2 LYS A 65 -16.025 12.584 -1.784 1.00 51.41 H new ATOM 0 HZ3 LYS A 65 -17.507 11.783 -1.572 1.00 51.41 H new ATOM 225 N GLN A 66 -19.763 18.341 2.381 1.00 4.21 N ATOM 226 CA GLN A 66 -20.160 18.667 3.738 1.00 54.50 C ATOM 227 C GLN A 66 -21.419 19.536 3.710 1.00 11.01 C ATOM 228 O GLN A 66 -22.259 19.469 4.590 1.00 62.11 O ATOM 229 CB GLN A 66 -19.018 19.393 4.449 1.00 33.03 C ATOM 230 CG GLN A 66 -17.733 18.573 4.526 1.00 3.44 C ATOM 231 CD GLN A 66 -16.605 19.310 5.212 1.00 2.03 C ATOM 232 OE1 GLN A 66 -16.825 20.140 6.096 1.00 14.34 O ATOM 233 NE2 GLN A 66 -15.398 19.012 4.826 1.00 5.52 N ATOM 0 H GLN A 66 -18.856 18.724 2.114 1.00 4.21 H new ATOM 0 HA GLN A 66 -20.382 17.751 4.285 1.00 54.50 H new ATOM 0 HB2 GLN A 66 -18.813 20.329 3.929 1.00 33.03 H new ATOM 0 HB3 GLN A 66 -19.335 19.653 5.459 1.00 33.03 H new ATOM 0 HG2 GLN A 66 -17.932 17.644 5.061 1.00 3.44 H new ATOM 0 HG3 GLN A 66 -17.422 18.299 3.518 1.00 3.44 H new ATOM 0 HE21 GLN A 66 -15.254 18.320 4.091 1.00 5.52 H new ATOM 0 HE22 GLN A 66 -14.596 19.471 5.259 1.00 5.52 H new ATOM 242 N GLN A 67 -21.540 20.313 2.652 1.00 41.42 N ATOM 243 CA GLN A 67 -22.668 21.198 2.427 1.00 55.35 C ATOM 244 C GLN A 67 -23.856 20.492 1.751 1.00 2.41 C ATOM 245 O GLN A 67 -24.902 21.113 1.519 1.00 55.30 O ATOM 246 CB GLN A 67 -22.206 22.406 1.623 1.00 25.03 C ATOM 247 CG GLN A 67 -21.302 23.317 2.425 1.00 72.44 C ATOM 248 CD GLN A 67 -20.565 24.342 1.602 1.00 41.23 C ATOM 249 OE1 GLN A 67 -21.037 24.781 0.540 1.00 1.03 O ATOM 250 NE2 GLN A 67 -19.415 24.745 2.088 1.00 52.45 N ATOM 0 H GLN A 67 -20.843 20.348 1.908 1.00 41.42 H new ATOM 0 HA GLN A 67 -23.037 21.527 3.398 1.00 55.35 H new ATOM 0 HB2 GLN A 67 -21.678 22.066 0.732 1.00 25.03 H new ATOM 0 HB3 GLN A 67 -23.076 22.968 1.283 1.00 25.03 H new ATOM 0 HG2 GLN A 67 -21.900 23.833 3.176 1.00 72.44 H new ATOM 0 HG3 GLN A 67 -20.574 22.707 2.961 1.00 72.44 H new ATOM 0 HE21 GLN A 67 -19.067 24.356 2.964 1.00 52.45 H new ATOM 0 HE22 GLN A 67 -18.869 25.448 1.590 1.00 52.45 H new ATOM 259 N ASN A 68 -23.693 19.218 1.415 1.00 34.23 N ATOM 260 CA ASN A 68 -24.799 18.415 0.861 1.00 5.21 C ATOM 261 C ASN A 68 -25.203 17.326 1.814 1.00 65.03 C ATOM 262 O ASN A 68 -26.229 16.653 1.629 1.00 3.01 O ATOM 263 CB ASN A 68 -24.498 17.826 -0.530 1.00 40.34 C ATOM 264 CG ASN A 68 -24.710 18.808 -1.667 1.00 12.41 C ATOM 265 OD1 ASN A 68 -25.816 18.921 -2.199 1.00 20.31 O ATOM 266 ND2 ASN A 68 -23.675 19.507 -2.062 1.00 43.11 N ATOM 0 H ASN A 68 -22.813 18.712 1.512 1.00 34.23 H new ATOM 0 HA ASN A 68 -25.631 19.107 0.730 1.00 5.21 H new ATOM 0 HB2 ASN A 68 -23.466 17.477 -0.551 1.00 40.34 H new ATOM 0 HB3 ASN A 68 -25.133 16.955 -0.691 1.00 40.34 H new ATOM 0 HD21 ASN A 68 -23.771 20.169 -2.832 1.00 43.11 H new ATOM 0 HD22 ASN A 68 -22.773 19.389 -1.600 1.00 43.11 H new ATOM 273 N LEU A 69 -24.407 17.169 2.823 1.00 64.03 N ATOM 274 CA LEU A 69 -24.629 16.196 3.860 1.00 62.31 C ATOM 275 C LEU A 69 -25.328 16.850 5.013 1.00 30.02 C ATOM 276 O LEU A 69 -24.806 17.787 5.613 1.00 12.40 O ATOM 277 CB LEU A 69 -23.303 15.579 4.338 1.00 33.23 C ATOM 278 CG LEU A 69 -22.591 14.658 3.348 1.00 72.13 C ATOM 279 CD1 LEU A 69 -21.241 14.225 3.890 1.00 74.22 C ATOM 280 CD2 LEU A 69 -23.445 13.444 3.069 1.00 73.31 C ATOM 0 H LEU A 69 -23.562 17.724 2.958 1.00 64.03 H new ATOM 0 HA LEU A 69 -25.248 15.395 3.455 1.00 62.31 H new ATOM 0 HB2 LEU A 69 -22.623 16.390 4.601 1.00 33.23 H new ATOM 0 HB3 LEU A 69 -23.497 15.016 5.251 1.00 33.23 H new ATOM 0 HG LEU A 69 -22.431 15.208 2.421 1.00 72.13 H new ATOM 0 HD11 LEU A 69 -20.752 13.570 3.169 1.00 74.22 H new ATOM 0 HD12 LEU A 69 -20.619 15.104 4.062 1.00 74.22 H new ATOM 0 HD13 LEU A 69 -21.381 13.690 4.829 1.00 74.22 H new ATOM 0 HD21 LEU A 69 -22.931 12.792 2.363 1.00 73.31 H new ATOM 0 HD22 LEU A 69 -23.623 12.903 3.998 1.00 73.31 H new ATOM 0 HD23 LEU A 69 -24.398 13.759 2.644 1.00 73.31 H new ATOM 292 N LYS A 70 -26.511 16.409 5.289 1.00 42.42 N ATOM 293 CA LYS A 70 -27.266 16.918 6.399 1.00 15.35 C ATOM 294 C LYS A 70 -26.835 16.204 7.651 1.00 63.41 C ATOM 295 O LYS A 70 -27.280 15.078 7.933 1.00 65.03 O ATOM 296 CB LYS A 70 -28.759 16.728 6.177 1.00 4.32 C ATOM 297 CG LYS A 70 -29.305 17.453 4.969 1.00 42.31 C ATOM 298 CD LYS A 70 -29.246 18.956 5.130 1.00 62.51 C ATOM 299 CE LYS A 70 -29.781 19.656 3.894 1.00 73.31 C ATOM 300 NZ LYS A 70 -31.169 19.251 3.571 1.00 12.12 N1+ ATOM 0 H LYS A 70 -26.987 15.684 4.753 1.00 42.42 H new ATOM 0 HA LYS A 70 -27.077 17.987 6.496 1.00 15.35 H new ATOM 0 HB2 LYS A 70 -28.966 15.663 6.071 1.00 4.32 H new ATOM 0 HB3 LYS A 70 -29.293 17.070 7.064 1.00 4.32 H new ATOM 0 HG2 LYS A 70 -28.738 17.161 4.085 1.00 42.31 H new ATOM 0 HG3 LYS A 70 -30.338 17.148 4.800 1.00 42.31 H new ATOM 0 HD2 LYS A 70 -29.827 19.255 6.002 1.00 62.51 H new ATOM 0 HD3 LYS A 70 -28.217 19.266 5.311 1.00 62.51 H new ATOM 0 HE2 LYS A 70 -29.747 20.735 4.047 1.00 73.31 H new ATOM 0 HE3 LYS A 70 -29.134 19.434 3.045 1.00 73.31 H new ATOM 0 HZ1 LYS A 70 -31.572 19.914 2.879 1.00 12.12 H new ATOM 0 HZ2 LYS A 70 -31.166 18.291 3.170 1.00 12.12 H new ATOM 0 HZ3 LYS A 70 -31.745 19.263 4.437 1.00 12.12 H new ATOM 314 N LYS A 71 -25.931 16.804 8.349 1.00 61.15 N ATOM 315 CA LYS A 71 -25.434 16.249 9.556 1.00 34.44 C ATOM 316 C LYS A 71 -26.144 16.888 10.714 1.00 34.53 C ATOM 317 O LYS A 71 -26.154 18.115 10.862 1.00 64.02 O ATOM 318 CB LYS A 71 -23.918 16.426 9.655 1.00 44.22 C ATOM 319 CG LYS A 71 -23.139 15.681 8.575 1.00 21.32 C ATOM 320 CD LYS A 71 -23.368 14.182 8.682 1.00 23.30 C ATOM 321 CE LYS A 71 -22.625 13.404 7.605 1.00 0.15 C ATOM 322 NZ LYS A 71 -22.834 11.945 7.753 1.00 43.03 N1+ ATOM 0 H LYS A 71 -25.515 17.700 8.094 1.00 61.15 H new ATOM 0 HA LYS A 71 -25.627 15.176 9.573 1.00 34.44 H new ATOM 0 HB2 LYS A 71 -23.681 17.488 9.594 1.00 44.22 H new ATOM 0 HB3 LYS A 71 -23.584 16.081 10.634 1.00 44.22 H new ATOM 0 HG2 LYS A 71 -23.448 16.031 7.590 1.00 21.32 H new ATOM 0 HG3 LYS A 71 -22.075 15.899 8.672 1.00 21.32 H new ATOM 0 HD2 LYS A 71 -23.045 13.837 9.664 1.00 23.30 H new ATOM 0 HD3 LYS A 71 -24.435 13.974 8.606 1.00 23.30 H new ATOM 0 HE2 LYS A 71 -22.967 13.724 6.621 1.00 0.15 H new ATOM 0 HE3 LYS A 71 -21.560 13.628 7.661 1.00 0.15 H new ATOM 0 HZ1 LYS A 71 -22.315 11.442 7.005 1.00 43.03 H new ATOM 0 HZ2 LYS A 71 -22.485 11.637 8.683 1.00 43.03 H new ATOM 0 HZ3 LYS A 71 -23.849 11.730 7.675 1.00 43.03 H new ATOM 336 N GLU A 72 -26.729 16.070 11.536 1.00 52.11 N ATOM 337 CA GLU A 72 -27.525 16.502 12.669 1.00 52.52 C ATOM 338 C GLU A 72 -26.603 16.756 13.868 1.00 54.31 C ATOM 339 O GLU A 72 -26.887 16.353 15.000 1.00 40.41 O ATOM 340 CB GLU A 72 -28.547 15.411 12.978 1.00 42.22 C ATOM 341 CG GLU A 72 -29.338 14.985 11.746 1.00 43.35 C ATOM 342 CD GLU A 72 -30.354 13.920 12.026 1.00 64.13 C ATOM 343 OE1 GLU A 72 -29.974 12.768 12.364 1.00 62.15 O ATOM 344 OE2 GLU A 72 -31.556 14.194 11.896 1.00 34.34 O1- ATOM 0 H GLU A 72 -26.671 15.056 11.444 1.00 52.11 H new ATOM 0 HA GLU A 72 -28.051 17.430 12.446 1.00 52.52 H new ATOM 0 HB2 GLU A 72 -28.033 14.544 13.394 1.00 42.22 H new ATOM 0 HB3 GLU A 72 -29.237 15.770 13.742 1.00 42.22 H new ATOM 0 HG2 GLU A 72 -29.843 15.857 11.329 1.00 43.35 H new ATOM 0 HG3 GLU A 72 -28.645 14.624 10.986 1.00 43.35 H new ATOM 351 N LYS A 73 -25.508 17.454 13.580 1.00 64.11 N ATOM 352 CA LYS A 73 -24.404 17.763 14.495 1.00 71.34 C ATOM 353 C LYS A 73 -23.483 16.579 14.745 1.00 32.54 C ATOM 354 O LYS A 73 -22.439 16.700 15.388 1.00 71.51 O ATOM 355 CB LYS A 73 -24.820 18.521 15.770 1.00 1.33 C ATOM 356 CG LYS A 73 -25.321 19.938 15.481 1.00 71.34 C ATOM 357 CD LYS A 73 -24.296 20.703 14.644 1.00 14.03 C ATOM 358 CE LYS A 73 -24.732 22.120 14.305 1.00 43.41 C ATOM 359 NZ LYS A 73 -24.805 22.999 15.492 1.00 65.04 N1+ ATOM 0 H LYS A 73 -25.355 17.843 12.650 1.00 64.11 H new ATOM 0 HA LYS A 73 -23.795 18.489 13.957 1.00 71.34 H new ATOM 0 HB2 LYS A 73 -25.603 17.961 16.281 1.00 1.33 H new ATOM 0 HB3 LYS A 73 -23.970 18.573 16.450 1.00 1.33 H new ATOM 0 HG2 LYS A 73 -26.273 19.894 14.951 1.00 71.34 H new ATOM 0 HG3 LYS A 73 -25.502 20.465 16.418 1.00 71.34 H new ATOM 0 HD2 LYS A 73 -23.351 20.741 15.186 1.00 14.03 H new ATOM 0 HD3 LYS A 73 -24.112 20.156 13.719 1.00 14.03 H new ATOM 0 HE2 LYS A 73 -24.034 22.547 13.585 1.00 43.41 H new ATOM 0 HE3 LYS A 73 -25.709 22.089 13.822 1.00 43.41 H new ATOM 0 HZ1 LYS A 73 -25.090 23.955 15.199 1.00 65.04 H new ATOM 0 HZ2 LYS A 73 -25.503 22.619 16.163 1.00 65.04 H new ATOM 0 HZ3 LYS A 73 -23.872 23.041 15.950 1.00 65.04 H new ATOM 373 N GLY A 74 -23.858 15.445 14.198 1.00 14.42 N ATOM 374 CA GLY A 74 -22.987 14.303 14.158 1.00 45.31 C ATOM 375 C GLY A 74 -22.259 14.365 12.846 1.00 42.14 C ATOM 376 O GLY A 74 -22.464 13.531 11.966 1.00 72.15 O ATOM 0 H GLY A 74 -24.772 15.293 13.771 1.00 14.42 H new ATOM 0 HA2 GLY A 74 -22.285 14.321 14.992 1.00 45.31 H new ATOM 0 HA3 GLY A 74 -23.557 13.378 14.242 1.00 45.31 H new ATOM 380 N LEU A 75 -21.453 15.406 12.725 1.00 5.41 N ATOM 381 CA LEU A 75 -20.771 15.799 11.502 1.00 53.25 C ATOM 382 C LEU A 75 -19.929 14.695 10.913 1.00 31.40 C ATOM 383 O LEU A 75 -20.175 14.247 9.797 1.00 2.43 O ATOM 384 CB LEU A 75 -19.887 17.027 11.768 1.00 1.21 C ATOM 385 CG LEU A 75 -20.589 18.275 12.316 1.00 14.04 C ATOM 386 CD1 LEU A 75 -19.574 19.371 12.587 1.00 11.31 C ATOM 387 CD2 LEU A 75 -21.653 18.772 11.348 1.00 5.02 C ATOM 0 H LEU A 75 -21.247 16.026 13.508 1.00 5.41 H new ATOM 0 HA LEU A 75 -21.547 16.036 10.774 1.00 53.25 H new ATOM 0 HB2 LEU A 75 -19.107 16.738 12.472 1.00 1.21 H new ATOM 0 HB3 LEU A 75 -19.391 17.297 10.836 1.00 1.21 H new ATOM 0 HG LEU A 75 -21.079 18.006 13.251 1.00 14.04 H new ATOM 0 HD11 LEU A 75 -20.085 20.252 12.976 1.00 11.31 H new ATOM 0 HD12 LEU A 75 -18.847 19.020 13.319 1.00 11.31 H new ATOM 0 HD13 LEU A 75 -19.061 19.629 11.661 1.00 11.31 H new ATOM 0 HD21 LEU A 75 -22.135 19.658 11.761 1.00 5.02 H new ATOM 0 HD22 LEU A 75 -21.189 19.023 10.394 1.00 5.02 H new ATOM 0 HD23 LEU A 75 -22.398 17.991 11.194 1.00 5.02 H new ATOM 399 N PHE A 76 -18.972 14.238 11.668 1.00 74.52 N ATOM 400 CA PHE A 76 -18.025 13.274 11.181 1.00 61.01 C ATOM 401 C PHE A 76 -18.582 11.883 11.345 1.00 3.44 C ATOM 402 O PHE A 76 -18.523 11.303 12.434 1.00 14.22 O ATOM 403 CB PHE A 76 -16.688 13.407 11.917 1.00 71.51 C ATOM 404 CG PHE A 76 -16.118 14.802 11.924 1.00 25.03 C ATOM 405 CD1 PHE A 76 -15.431 15.293 10.832 1.00 15.40 C ATOM 406 CD2 PHE A 76 -16.283 15.623 13.028 1.00 1.51 C ATOM 407 CE1 PHE A 76 -14.918 16.576 10.841 1.00 33.33 C ATOM 408 CE2 PHE A 76 -15.775 16.902 13.042 1.00 61.21 C ATOM 409 CZ PHE A 76 -15.091 17.381 11.946 1.00 21.04 C ATOM 0 H PHE A 76 -18.825 14.522 12.637 1.00 74.52 H new ATOM 0 HA PHE A 76 -17.847 13.462 10.122 1.00 61.01 H new ATOM 0 HB2 PHE A 76 -16.820 13.076 12.947 1.00 71.51 H new ATOM 0 HB3 PHE A 76 -15.965 12.734 11.456 1.00 71.51 H new ATOM 0 HD1 PHE A 76 -15.293 14.668 9.962 1.00 15.40 H new ATOM 0 HD2 PHE A 76 -16.818 15.254 13.890 1.00 1.51 H new ATOM 0 HE1 PHE A 76 -14.381 16.948 9.981 1.00 33.33 H new ATOM 0 HE2 PHE A 76 -15.912 17.529 13.911 1.00 61.21 H new ATOM 0 HZ PHE A 76 -14.692 18.384 11.953 1.00 21.04 H new HETATM 419 N NH2 A 77 -19.154 11.360 10.302 1.00 53.43 N TER 422 NH2 A 77