USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 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 165:sc= -0.0613 (180deg=-0.442) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0425 USER MOD Single : A 56 SER OG : rot 160:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.022 X(o=-0.022,f=-0.3) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 1.04 K(o=1,f=-0.49) USER MOD Single : A 67 GLN : amide:sc= -0.0571 X(o=-0.057,f=-0.15) USER MOD Single : A 68 ASN : amide:sc= 1.25 K(o=1.2,f=-0.076) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -178:sc= 0.969 (180deg=0.804) USER MOD Single : A 73 LYS NZ :NH3+ -166:sc= -0.0276 (180deg=-0.199) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 -2.985 14.107 15.745 1.00 65.40 C HETATM 2 C ACE A 52 -3.097 13.160 14.581 1.00 71.43 C HETATM 3 O ACE A 52 -2.328 13.246 13.609 1.00 12.44 O HETATM 0 H1 ACE A 52 -3.919 14.658 15.857 1.00 65.40 H new HETATM 0 H2 ACE A 52 -2.785 13.542 16.656 1.00 65.40 H new HETATM 0 H3 ACE A 52 -2.170 14.808 15.567 1.00 65.40 H new ATOM 7 N MET A 53 -4.038 12.260 14.656 1.00 51.23 N ATOM 8 CA MET A 53 -4.252 11.290 13.610 1.00 64.41 C ATOM 9 C MET A 53 -5.388 11.760 12.730 1.00 63.33 C ATOM 10 O MET A 53 -6.565 11.545 13.041 1.00 0.13 O ATOM 11 CB MET A 53 -4.552 9.901 14.203 1.00 61.44 C ATOM 12 CG MET A 53 -4.794 8.804 13.169 1.00 64.23 C ATOM 13 SD MET A 53 -3.390 8.550 12.058 1.00 74.34 S ATOM 14 CE MET A 53 -2.113 8.055 13.218 1.00 25.23 C ATOM 0 H MET A 53 -4.681 12.176 15.444 1.00 51.23 H new ATOM 0 HA MET A 53 -3.346 11.198 13.010 1.00 64.41 H new ATOM 0 HB2 MET A 53 -3.718 9.605 14.839 1.00 61.44 H new ATOM 0 HB3 MET A 53 -5.430 9.977 14.844 1.00 61.44 H new ATOM 0 HG2 MET A 53 -5.014 7.870 13.685 1.00 64.23 H new ATOM 0 HG3 MET A 53 -5.675 9.058 12.579 1.00 64.23 H new ATOM 0 HE1 MET A 53 -1.279 7.612 12.674 1.00 25.23 H new ATOM 0 HE2 MET A 53 -1.764 8.928 13.769 1.00 25.23 H new ATOM 0 HE3 MET A 53 -2.520 7.324 13.916 1.00 25.23 H new ATOM 24 N THR A 54 -5.055 12.447 11.670 1.00 14.25 N ATOM 25 CA THR A 54 -6.046 12.983 10.797 1.00 63.01 C ATOM 26 C THR A 54 -6.511 11.990 9.734 1.00 24.13 C ATOM 27 O THR A 54 -5.998 11.943 8.609 1.00 22.30 O ATOM 28 CB THR A 54 -5.598 14.323 10.186 1.00 52.45 C ATOM 29 OG1 THR A 54 -4.206 14.242 9.822 1.00 30.35 O ATOM 30 CG2 THR A 54 -5.806 15.462 11.172 1.00 22.35 C ATOM 0 H THR A 54 -4.093 12.646 11.395 1.00 14.25 H new ATOM 0 HA THR A 54 -6.922 13.183 11.414 1.00 63.01 H new ATOM 0 HB THR A 54 -6.200 14.522 9.299 1.00 52.45 H new ATOM 0 HG1 THR A 54 -3.920 15.094 9.431 1.00 30.35 H new ATOM 0 HG21 THR A 54 -5.483 16.399 10.719 1.00 22.35 H new ATOM 0 HG22 THR A 54 -6.862 15.530 11.432 1.00 22.35 H new ATOM 0 HG23 THR A 54 -5.222 15.274 12.073 1.00 22.35 H new ATOM 38 N ARG A 55 -7.421 11.148 10.137 1.00 53.45 N ATOM 39 CA ARG A 55 -8.078 10.227 9.254 1.00 32.55 C ATOM 40 C ARG A 55 -9.538 10.572 9.391 1.00 51.42 C ATOM 41 O ARG A 55 -10.237 10.075 10.279 1.00 40.42 O ATOM 42 CB ARG A 55 -7.782 8.753 9.654 1.00 41.54 C ATOM 43 CG ARG A 55 -8.095 7.673 8.583 1.00 23.41 C ATOM 44 CD ARG A 55 -9.585 7.515 8.254 1.00 50.10 C ATOM 45 NE ARG A 55 -10.376 7.099 9.422 1.00 43.51 N ATOM 46 CZ ARG A 55 -11.639 6.633 9.388 1.00 11.52 C ATOM 47 NH1 ARG A 55 -12.261 6.429 8.227 1.00 51.54 N1+ ATOM 48 NH2 ARG A 55 -12.261 6.337 10.525 1.00 3.44 N ATOM 0 H ARG A 55 -7.732 11.082 11.106 1.00 53.45 H new ATOM 0 HA ARG A 55 -7.734 10.309 8.223 1.00 32.55 H new ATOM 0 HB2 ARG A 55 -6.728 8.676 9.920 1.00 41.54 H new ATOM 0 HB3 ARG A 55 -8.355 8.521 10.552 1.00 41.54 H new ATOM 0 HG2 ARG A 55 -7.558 7.921 7.667 1.00 23.41 H new ATOM 0 HG3 ARG A 55 -7.709 6.714 8.929 1.00 23.41 H new ATOM 0 HD2 ARG A 55 -9.973 8.460 7.874 1.00 50.10 H new ATOM 0 HD3 ARG A 55 -9.703 6.779 7.458 1.00 50.10 H new ATOM 0 HE ARG A 55 -9.930 7.170 10.336 1.00 43.51 H new ATOM 0 HH11 ARG A 55 -11.780 6.626 7.349 1.00 51.54 H new ATOM 0 HH12 ARG A 55 -13.218 6.076 8.216 1.00 51.54 H new ATOM 0 HH21 ARG A 55 -11.782 6.463 11.416 1.00 3.44 H new ATOM 0 HH22 ARG A 55 -13.218 5.984 10.506 1.00 3.44 H new ATOM 62 N SER A 56 -9.947 11.502 8.607 1.00 72.52 N ATOM 63 CA SER A 56 -11.254 12.042 8.691 1.00 54.04 C ATOM 64 C SER A 56 -12.182 11.419 7.653 1.00 44.01 C ATOM 65 O SER A 56 -11.793 11.205 6.506 1.00 54.02 O ATOM 66 CB SER A 56 -11.146 13.542 8.501 1.00 24.23 C ATOM 67 OG SER A 56 -10.309 14.116 9.498 1.00 35.04 O ATOM 0 H SER A 56 -9.371 11.917 7.875 1.00 72.52 H new ATOM 0 HA SER A 56 -11.688 11.817 9.665 1.00 54.04 H new ATOM 0 HB2 SER A 56 -10.744 13.760 7.512 1.00 24.23 H new ATOM 0 HB3 SER A 56 -12.138 13.992 8.548 1.00 24.23 H new ATOM 0 HG SER A 56 -9.991 14.991 9.194 1.00 35.04 H new ATOM 73 N ALA A 57 -13.391 11.105 8.066 1.00 53.23 N ATOM 74 CA ALA A 57 -14.382 10.540 7.169 1.00 61.03 C ATOM 75 C ALA A 57 -15.311 11.632 6.650 1.00 1.43 C ATOM 76 O ALA A 57 -16.061 11.433 5.691 1.00 2.51 O ATOM 77 CB ALA A 57 -15.174 9.444 7.872 1.00 42.31 C ATOM 0 H ALA A 57 -13.715 11.232 9.025 1.00 53.23 H new ATOM 0 HA ALA A 57 -13.868 10.095 6.317 1.00 61.03 H new ATOM 0 HB1 ALA A 57 -15.913 9.031 7.185 1.00 42.31 H new ATOM 0 HB2 ALA A 57 -14.495 8.654 8.193 1.00 42.31 H new ATOM 0 HB3 ALA A 57 -15.681 9.862 8.742 1.00 42.31 H new ATOM 83 N PHE A 58 -15.253 12.773 7.286 1.00 53.35 N ATOM 84 CA PHE A 58 -16.074 13.908 6.926 1.00 62.42 C ATOM 85 C PHE A 58 -15.192 15.087 6.527 1.00 73.12 C ATOM 86 O PHE A 58 -15.417 15.718 5.508 1.00 20.44 O ATOM 87 CB PHE A 58 -16.992 14.275 8.100 1.00 2.43 C ATOM 88 CG PHE A 58 -17.937 15.416 7.845 1.00 43.55 C ATOM 89 CD1 PHE A 58 -19.039 15.251 7.021 1.00 51.43 C ATOM 90 CD2 PHE A 58 -17.729 16.652 8.438 1.00 70.10 C ATOM 91 CE1 PHE A 58 -19.912 16.293 6.793 1.00 3.02 C ATOM 92 CE2 PHE A 58 -18.602 17.696 8.215 1.00 44.13 C ATOM 93 CZ PHE A 58 -19.693 17.517 7.393 1.00 24.33 C ATOM 0 H PHE A 58 -14.631 12.946 8.075 1.00 53.35 H new ATOM 0 HA PHE A 58 -16.697 13.649 6.070 1.00 62.42 H new ATOM 0 HB2 PHE A 58 -17.576 13.395 8.372 1.00 2.43 H new ATOM 0 HB3 PHE A 58 -16.371 14.524 8.961 1.00 2.43 H new ATOM 0 HD1 PHE A 58 -19.216 14.294 6.552 1.00 51.43 H new ATOM 0 HD2 PHE A 58 -16.874 16.799 9.081 1.00 70.10 H new ATOM 0 HE1 PHE A 58 -20.766 16.152 6.146 1.00 3.02 H new ATOM 0 HE2 PHE A 58 -18.431 18.653 8.684 1.00 44.13 H new ATOM 0 HZ PHE A 58 -20.377 18.334 7.218 1.00 24.33 H new ATOM 103 N ALA A 59 -14.153 15.337 7.302 1.00 62.14 N ATOM 104 CA ALA A 59 -13.248 16.459 7.039 1.00 63.04 C ATOM 105 C ALA A 59 -12.307 16.177 5.862 1.00 75.25 C ATOM 106 O ALA A 59 -11.579 17.058 5.408 1.00 2.54 O ATOM 107 CB ALA A 59 -12.470 16.833 8.289 1.00 32.42 C ATOM 0 H ALA A 59 -13.908 14.782 8.122 1.00 62.14 H new ATOM 0 HA ALA A 59 -13.864 17.312 6.755 1.00 63.04 H new ATOM 0 HB1 ALA A 59 -11.805 17.668 8.068 1.00 32.42 H new ATOM 0 HB2 ALA A 59 -13.165 17.121 9.077 1.00 32.42 H new ATOM 0 HB3 ALA A 59 -11.880 15.978 8.620 1.00 32.42 H new ATOM 113 N ASN A 60 -12.312 14.948 5.376 1.00 54.01 N ATOM 114 CA ASN A 60 -11.516 14.613 4.189 1.00 64.44 C ATOM 115 C ASN A 60 -12.309 15.021 2.961 1.00 71.41 C ATOM 116 O ASN A 60 -11.760 15.297 1.892 1.00 20.12 O ATOM 117 CB ASN A 60 -11.211 13.115 4.117 1.00 62.42 C ATOM 118 CG ASN A 60 -10.308 12.754 2.985 1.00 51.31 C ATOM 119 OD1 ASN A 60 -9.377 13.479 2.616 1.00 21.12 O ATOM 120 ND2 ASN A 60 -10.626 11.669 2.404 1.00 33.12 N ATOM 0 H ASN A 60 -12.845 14.172 5.770 1.00 54.01 H new ATOM 0 HA ASN A 60 -10.565 15.143 4.241 1.00 64.44 H new ATOM 0 HB2 ASN A 60 -10.753 12.798 5.054 1.00 62.42 H new ATOM 0 HB3 ASN A 60 -12.146 12.564 4.017 1.00 62.42 H new ATOM 0 HD21 ASN A 60 -10.102 11.355 1.587 1.00 33.12 H new ATOM 0 HD22 ASN A 60 -11.405 11.112 2.755 1.00 33.12 H new ATOM 127 N LEU A 61 -13.608 15.106 3.144 1.00 23.54 N ATOM 128 CA LEU A 61 -14.497 15.461 2.083 1.00 21.20 C ATOM 129 C LEU A 61 -14.397 16.953 1.859 1.00 30.50 C ATOM 130 O LEU A 61 -14.152 17.717 2.811 1.00 53.44 O ATOM 131 CB LEU A 61 -15.946 15.110 2.440 1.00 71.21 C ATOM 132 CG LEU A 61 -16.219 13.682 2.918 1.00 33.33 C ATOM 133 CD1 LEU A 61 -17.688 13.515 3.263 1.00 33.40 C ATOM 134 CD2 LEU A 61 -15.808 12.671 1.870 1.00 64.42 C ATOM 0 H LEU A 61 -14.069 14.929 4.037 1.00 23.54 H new ATOM 0 HA LEU A 61 -14.218 14.908 1.186 1.00 21.20 H new ATOM 0 HB2 LEU A 61 -16.279 15.797 3.218 1.00 71.21 H new ATOM 0 HB3 LEU A 61 -16.566 15.298 1.563 1.00 71.21 H new ATOM 0 HG LEU A 61 -15.623 13.504 3.813 1.00 33.33 H new ATOM 0 HD11 LEU A 61 -17.869 12.495 3.602 1.00 33.40 H new ATOM 0 HD12 LEU A 61 -17.957 14.213 4.055 1.00 33.40 H new ATOM 0 HD13 LEU A 61 -18.294 13.717 2.380 1.00 33.40 H new ATOM 0 HD21 LEU A 61 -16.013 11.665 2.235 1.00 64.42 H new ATOM 0 HD22 LEU A 61 -16.372 12.846 0.954 1.00 64.42 H new ATOM 0 HD23 LEU A 61 -14.742 12.773 1.665 1.00 64.42 H new ATOM 146 N PRO A 62 -14.561 17.388 0.621 1.00 61.42 N ATOM 147 CA PRO A 62 -14.536 18.788 0.280 1.00 35.24 C ATOM 148 C PRO A 62 -15.715 19.513 0.910 1.00 70.02 C ATOM 149 O PRO A 62 -16.705 18.879 1.329 1.00 2.33 O ATOM 150 CB PRO A 62 -14.640 18.797 -1.246 1.00 24.23 C ATOM 151 CG PRO A 62 -15.183 17.475 -1.612 1.00 63.24 C ATOM 152 CD PRO A 62 -14.790 16.537 -0.530 1.00 54.22 C ATOM 0 HA PRO A 62 -13.642 19.296 0.640 1.00 35.24 H new ATOM 0 HB2 PRO A 62 -15.294 19.599 -1.590 1.00 24.23 H new ATOM 0 HB3 PRO A 62 -13.665 18.962 -1.705 1.00 24.23 H new ATOM 0 HG2 PRO A 62 -16.268 17.517 -1.713 1.00 63.24 H new ATOM 0 HG3 PRO A 62 -14.786 17.146 -2.572 1.00 63.24 H new ATOM 0 HD2 PRO A 62 -15.574 15.806 -0.334 1.00 54.22 H new ATOM 0 HD3 PRO A 62 -13.893 15.978 -0.795 1.00 54.22 H new ATOM 160 N LEU A 63 -15.644 20.812 0.924 1.00 52.31 N ATOM 161 CA LEU A 63 -16.640 21.649 1.568 1.00 10.04 C ATOM 162 C LEU A 63 -17.994 21.451 0.958 1.00 34.51 C ATOM 163 O LEU A 63 -18.981 21.406 1.662 1.00 3.15 O ATOM 164 CB LEU A 63 -16.255 23.146 1.554 1.00 22.41 C ATOM 165 CG LEU A 63 -15.140 23.608 2.517 1.00 1.33 C ATOM 166 CD1 LEU A 63 -15.485 23.262 3.955 1.00 75.25 C ATOM 167 CD2 LEU A 63 -13.786 23.043 2.135 1.00 42.02 C ATOM 0 H LEU A 63 -14.887 21.336 0.486 1.00 52.31 H new ATOM 0 HA LEU A 63 -16.678 21.334 2.611 1.00 10.04 H new ATOM 0 HB2 LEU A 63 -15.951 23.405 0.540 1.00 22.41 H new ATOM 0 HB3 LEU A 63 -17.151 23.725 1.776 1.00 22.41 H new ATOM 0 HG LEU A 63 -15.072 24.693 2.431 1.00 1.33 H new ATOM 0 HD11 LEU A 63 -14.683 23.598 4.613 1.00 75.25 H new ATOM 0 HD12 LEU A 63 -16.415 23.756 4.235 1.00 75.25 H new ATOM 0 HD13 LEU A 63 -15.604 22.183 4.051 1.00 75.25 H new ATOM 0 HD21 LEU A 63 -13.033 23.395 2.840 1.00 42.02 H new ATOM 0 HD22 LEU A 63 -13.826 21.954 2.160 1.00 42.02 H new ATOM 0 HD23 LEU A 63 -13.524 23.373 1.130 1.00 42.02 H new ATOM 179 N TRP A 64 -18.036 21.267 -0.349 1.00 75.33 N ATOM 180 CA TRP A 64 -19.304 21.061 -1.026 1.00 65.34 C ATOM 181 C TRP A 64 -19.961 19.735 -0.608 1.00 22.22 C ATOM 182 O TRP A 64 -21.176 19.644 -0.524 1.00 42.32 O ATOM 183 CB TRP A 64 -19.190 21.225 -2.560 1.00 33.53 C ATOM 184 CG TRP A 64 -18.214 20.308 -3.227 1.00 1.14 C ATOM 185 CD1 TRP A 64 -16.913 20.573 -3.535 1.00 74.42 C ATOM 186 CD2 TRP A 64 -18.469 18.978 -3.677 1.00 14.15 C ATOM 187 NE1 TRP A 64 -16.350 19.481 -4.141 1.00 13.55 N ATOM 188 CE2 TRP A 64 -17.281 18.492 -4.235 1.00 72.23 C ATOM 189 CE3 TRP A 64 -19.590 18.151 -3.653 1.00 1.21 C ATOM 190 CZ2 TRP A 64 -17.174 17.218 -4.761 1.00 53.41 C ATOM 191 CZ3 TRP A 64 -19.489 16.886 -4.182 1.00 31.24 C ATOM 192 CH2 TRP A 64 -18.285 16.430 -4.727 1.00 35.43 C ATOM 0 H TRP A 64 -17.217 21.256 -0.957 1.00 75.33 H new ATOM 0 HA TRP A 64 -19.975 21.855 -0.698 1.00 65.34 H new ATOM 0 HB2 TRP A 64 -20.174 21.065 -3.001 1.00 33.53 H new ATOM 0 HB3 TRP A 64 -18.906 22.254 -2.779 1.00 33.53 H new ATOM 0 HD1 TRP A 64 -16.403 21.503 -3.332 1.00 74.42 H new ATOM 0 HE1 TRP A 64 -15.386 19.419 -4.470 1.00 13.55 H new ATOM 0 HE3 TRP A 64 -20.520 18.497 -3.227 1.00 1.21 H new ATOM 0 HZ2 TRP A 64 -16.246 16.861 -5.182 1.00 53.41 H new ATOM 0 HZ3 TRP A 64 -20.351 16.236 -4.176 1.00 31.24 H new ATOM 0 HH2 TRP A 64 -18.234 15.430 -5.131 1.00 35.43 H new ATOM 203 N LYS A 65 -19.154 18.729 -0.277 1.00 62.10 N ATOM 204 CA LYS A 65 -19.695 17.464 0.208 1.00 75.13 C ATOM 205 C LYS A 65 -20.231 17.635 1.599 1.00 22.40 C ATOM 206 O LYS A 65 -21.271 17.080 1.952 1.00 34.32 O ATOM 207 CB LYS A 65 -18.677 16.343 0.187 1.00 4.24 C ATOM 208 CG LYS A 65 -18.387 15.809 -1.190 1.00 54.34 C ATOM 209 CD LYS A 65 -17.618 14.527 -1.092 1.00 5.32 C ATOM 210 CE LYS A 65 -17.358 13.890 -2.446 1.00 15.35 C ATOM 211 NZ LYS A 65 -16.672 12.590 -2.301 1.00 13.53 N1+ ATOM 0 H LYS A 65 -18.136 18.765 -0.335 1.00 62.10 H new ATOM 0 HA LYS A 65 -20.498 17.182 -0.472 1.00 75.13 H new ATOM 0 HB2 LYS A 65 -17.748 16.701 0.631 1.00 4.24 H new ATOM 0 HB3 LYS A 65 -19.036 15.527 0.814 1.00 4.24 H new ATOM 0 HG2 LYS A 65 -19.320 15.642 -1.728 1.00 54.34 H new ATOM 0 HG3 LYS A 65 -17.816 16.542 -1.760 1.00 54.34 H new ATOM 0 HD2 LYS A 65 -16.666 14.717 -0.596 1.00 5.32 H new ATOM 0 HD3 LYS A 65 -18.169 13.825 -0.466 1.00 5.32 H new ATOM 0 HE2 LYS A 65 -18.302 13.749 -2.972 1.00 15.35 H new ATOM 0 HE3 LYS A 65 -16.750 14.559 -3.055 1.00 15.35 H new ATOM 0 HZ1 LYS A 65 -16.507 12.178 -3.241 1.00 13.53 H new ATOM 0 HZ2 LYS A 65 -15.761 12.730 -1.820 1.00 13.53 H new ATOM 0 HZ3 LYS A 65 -17.264 11.946 -1.740 1.00 13.53 H new ATOM 225 N GLN A 66 -19.559 18.468 2.364 1.00 51.32 N ATOM 226 CA GLN A 66 -19.960 18.770 3.731 1.00 24.43 C ATOM 227 C GLN A 66 -21.231 19.632 3.741 1.00 23.21 C ATOM 228 O GLN A 66 -21.871 19.805 4.770 1.00 33.23 O ATOM 229 CB GLN A 66 -18.829 19.485 4.473 1.00 30.20 C ATOM 230 CG GLN A 66 -17.554 18.658 4.593 1.00 33.33 C ATOM 231 CD GLN A 66 -16.449 19.386 5.334 1.00 13.42 C ATOM 232 OE1 GLN A 66 -16.705 20.209 6.218 1.00 12.14 O ATOM 233 NE2 GLN A 66 -15.226 19.100 4.982 1.00 64.21 N ATOM 0 H GLN A 66 -18.718 18.958 2.060 1.00 51.32 H new ATOM 0 HA GLN A 66 -20.174 17.831 4.242 1.00 24.43 H new ATOM 0 HB2 GLN A 66 -18.600 20.417 3.956 1.00 30.20 H new ATOM 0 HB3 GLN A 66 -19.174 19.752 5.472 1.00 30.20 H new ATOM 0 HG2 GLN A 66 -17.779 17.725 5.110 1.00 33.33 H new ATOM 0 HG3 GLN A 66 -17.203 18.393 3.596 1.00 33.33 H new ATOM 0 HE21 GLN A 66 -15.054 18.414 4.247 1.00 64.21 H new ATOM 0 HE22 GLN A 66 -14.442 19.562 5.442 1.00 64.21 H new ATOM 242 N GLN A 67 -21.572 20.176 2.586 1.00 43.54 N ATOM 243 CA GLN A 67 -22.767 20.989 2.416 1.00 74.43 C ATOM 244 C GLN A 67 -23.901 20.156 1.815 1.00 5.52 C ATOM 245 O GLN A 67 -25.025 20.623 1.669 1.00 71.30 O ATOM 246 CB GLN A 67 -22.452 22.204 1.550 1.00 73.43 C ATOM 247 CG GLN A 67 -21.427 23.120 2.188 1.00 4.44 C ATOM 248 CD GLN A 67 -20.947 24.225 1.287 1.00 23.43 C ATOM 249 OE1 GLN A 67 -21.674 24.715 0.418 1.00 21.24 O ATOM 250 NE2 GLN A 67 -19.706 24.611 1.467 1.00 54.24 N ATOM 0 H GLN A 67 -21.024 20.066 1.732 1.00 43.54 H new ATOM 0 HA GLN A 67 -23.098 21.343 3.392 1.00 74.43 H new ATOM 0 HB2 GLN A 67 -22.082 21.870 0.581 1.00 73.43 H new ATOM 0 HB3 GLN A 67 -23.370 22.763 1.366 1.00 73.43 H new ATOM 0 HG2 GLN A 67 -21.858 23.560 3.087 1.00 4.44 H new ATOM 0 HG3 GLN A 67 -20.570 22.525 2.504 1.00 4.44 H new ATOM 0 HE21 GLN A 67 -19.139 24.180 2.197 1.00 54.24 H new ATOM 0 HE22 GLN A 67 -19.309 25.342 0.877 1.00 54.24 H new ATOM 259 N ASN A 68 -23.594 18.926 1.471 1.00 52.03 N ATOM 260 CA ASN A 68 -24.605 17.977 0.977 1.00 30.51 C ATOM 261 C ASN A 68 -24.937 16.996 2.072 1.00 2.34 C ATOM 262 O ASN A 68 -25.742 16.070 1.901 1.00 61.01 O ATOM 263 CB ASN A 68 -24.147 17.234 -0.291 1.00 55.11 C ATOM 264 CG ASN A 68 -24.316 18.035 -1.571 1.00 34.31 C ATOM 265 OD1 ASN A 68 -25.345 17.967 -2.221 1.00 53.24 O ATOM 266 ND2 ASN A 68 -23.326 18.792 -1.947 1.00 70.02 N ATOM 0 H ASN A 68 -22.650 18.543 1.519 1.00 52.03 H new ATOM 0 HA ASN A 68 -25.493 18.545 0.700 1.00 30.51 H new ATOM 0 HB2 ASN A 68 -23.097 16.961 -0.181 1.00 55.11 H new ATOM 0 HB3 ASN A 68 -24.710 16.305 -0.379 1.00 55.11 H new ATOM 0 HD21 ASN A 68 -23.402 19.344 -2.801 1.00 70.02 H new ATOM 0 HD22 ASN A 68 -22.474 18.833 -1.387 1.00 70.02 H new ATOM 273 N LEU A 69 -24.304 17.219 3.193 1.00 61.33 N ATOM 274 CA LEU A 69 -24.476 16.455 4.397 1.00 41.32 C ATOM 275 C LEU A 69 -24.611 17.471 5.504 1.00 31.41 C ATOM 276 O LEU A 69 -24.488 18.680 5.238 1.00 73.44 O ATOM 277 CB LEU A 69 -23.237 15.572 4.665 1.00 22.53 C ATOM 278 CG LEU A 69 -22.878 14.528 3.598 1.00 11.21 C ATOM 279 CD1 LEU A 69 -21.609 13.790 3.988 1.00 11.22 C ATOM 280 CD2 LEU A 69 -24.019 13.542 3.392 1.00 71.44 C ATOM 0 H LEU A 69 -23.624 17.973 3.295 1.00 61.33 H new ATOM 0 HA LEU A 69 -25.341 15.796 4.325 1.00 41.32 H new ATOM 0 HB2 LEU A 69 -22.377 16.228 4.799 1.00 22.53 H new ATOM 0 HB3 LEU A 69 -23.391 15.051 5.610 1.00 22.53 H new ATOM 0 HG LEU A 69 -22.707 15.051 2.657 1.00 11.21 H new ATOM 0 HD11 LEU A 69 -21.367 13.053 3.222 1.00 11.22 H new ATOM 0 HD12 LEU A 69 -20.788 14.501 4.080 1.00 11.22 H new ATOM 0 HD13 LEU A 69 -21.760 13.285 4.942 1.00 11.22 H new ATOM 0 HD21 LEU A 69 -23.738 12.814 2.631 1.00 71.44 H new ATOM 0 HD22 LEU A 69 -24.227 13.026 4.329 1.00 71.44 H new ATOM 0 HD23 LEU A 69 -24.910 14.079 3.068 1.00 71.44 H new ATOM 292 N LYS A 70 -24.867 17.042 6.706 1.00 10.04 N ATOM 293 CA LYS A 70 -24.953 17.983 7.803 1.00 62.52 C ATOM 294 C LYS A 70 -23.621 18.036 8.513 1.00 51.43 C ATOM 295 O LYS A 70 -22.767 17.170 8.302 1.00 61.11 O ATOM 296 CB LYS A 70 -26.072 17.626 8.786 1.00 41.44 C ATOM 297 CG LYS A 70 -27.504 17.549 8.212 1.00 4.33 C ATOM 298 CD LYS A 70 -28.081 18.880 7.658 1.00 62.23 C ATOM 299 CE LYS A 70 -27.432 19.321 6.345 1.00 42.44 C ATOM 300 NZ LYS A 70 -28.161 20.417 5.689 1.00 13.34 N1+ ATOM 0 H LYS A 70 -25.019 16.065 6.957 1.00 10.04 H new ATOM 0 HA LYS A 70 -25.197 18.963 7.393 1.00 62.52 H new ATOM 0 HB2 LYS A 70 -25.834 16.662 9.236 1.00 41.44 H new ATOM 0 HB3 LYS A 70 -26.067 18.363 9.589 1.00 41.44 H new ATOM 0 HG2 LYS A 70 -27.515 16.809 7.412 1.00 4.33 H new ATOM 0 HG3 LYS A 70 -28.170 17.184 8.994 1.00 4.33 H new ATOM 0 HD2 LYS A 70 -29.154 18.767 7.505 1.00 62.23 H new ATOM 0 HD3 LYS A 70 -27.947 19.664 8.403 1.00 62.23 H new ATOM 0 HE2 LYS A 70 -26.407 19.638 6.540 1.00 42.44 H new ATOM 0 HE3 LYS A 70 -27.379 18.469 5.667 1.00 42.44 H new ATOM 0 HZ1 LYS A 70 -27.678 20.675 4.805 1.00 13.34 H new ATOM 0 HZ2 LYS A 70 -29.131 20.110 5.476 1.00 13.34 H new ATOM 0 HZ3 LYS A 70 -28.190 21.242 6.321 1.00 13.34 H new ATOM 314 N LYS A 71 -23.433 19.024 9.339 1.00 15.31 N ATOM 315 CA LYS A 71 -22.190 19.178 10.047 1.00 64.50 C ATOM 316 C LYS A 71 -22.266 18.385 11.328 1.00 44.21 C ATOM 317 O LYS A 71 -23.339 18.292 11.946 1.00 54.03 O ATOM 318 CB LYS A 71 -21.938 20.652 10.380 1.00 11.11 C ATOM 319 CG LYS A 71 -22.005 21.593 9.185 1.00 70.55 C ATOM 320 CD LYS A 71 -20.949 21.294 8.137 1.00 21.13 C ATOM 321 CE LYS A 71 -21.097 22.233 6.946 1.00 62.44 C ATOM 322 NZ LYS A 71 -22.382 22.031 6.233 1.00 63.22 N1+ ATOM 0 H LYS A 71 -24.129 19.742 9.542 1.00 15.31 H new ATOM 0 HA LYS A 71 -21.373 18.819 9.421 1.00 64.50 H new ATOM 0 HB2 LYS A 71 -22.670 20.974 11.120 1.00 11.11 H new ATOM 0 HB3 LYS A 71 -20.955 20.743 10.843 1.00 11.11 H new ATOM 0 HG2 LYS A 71 -22.992 21.523 8.729 1.00 70.55 H new ATOM 0 HG3 LYS A 71 -21.886 22.620 9.531 1.00 70.55 H new ATOM 0 HD2 LYS A 71 -19.956 21.403 8.572 1.00 21.13 H new ATOM 0 HD3 LYS A 71 -21.040 20.260 7.805 1.00 21.13 H new ATOM 0 HE2 LYS A 71 -21.031 23.266 7.289 1.00 62.44 H new ATOM 0 HE3 LYS A 71 -20.270 22.074 6.254 1.00 62.44 H new ATOM 0 HZ1 LYS A 71 -22.426 22.666 5.411 1.00 63.22 H new ATOM 0 HZ2 LYS A 71 -22.450 21.044 5.912 1.00 63.22 H new ATOM 0 HZ3 LYS A 71 -23.172 22.241 6.876 1.00 63.22 H new ATOM 336 N GLU A 72 -21.168 17.803 11.734 1.00 61.45 N ATOM 337 CA GLU A 72 -21.146 17.078 12.970 1.00 51.22 C ATOM 338 C GLU A 72 -20.867 18.044 14.096 1.00 25.50 C ATOM 339 O GLU A 72 -21.069 17.748 15.262 1.00 23.52 O ATOM 340 CB GLU A 72 -20.139 15.931 12.945 1.00 52.35 C ATOM 341 CG GLU A 72 -18.702 16.337 12.729 1.00 23.32 C ATOM 342 CD GLU A 72 -17.788 15.149 12.730 1.00 64.32 C ATOM 343 OE1 GLU A 72 -17.320 14.738 13.812 1.00 41.50 O1- ATOM 344 OE2 GLU A 72 -17.511 14.596 11.642 1.00 32.34 O ATOM 0 H GLU A 72 -20.283 17.818 11.227 1.00 61.45 H new ATOM 0 HA GLU A 72 -22.120 16.615 13.126 1.00 51.22 H new ATOM 0 HB2 GLU A 72 -20.208 15.389 13.888 1.00 52.35 H new ATOM 0 HB3 GLU A 72 -20.425 15.236 12.156 1.00 52.35 H new ATOM 0 HG2 GLU A 72 -18.611 16.866 11.780 1.00 23.32 H new ATOM 0 HG3 GLU A 72 -18.398 17.032 13.512 1.00 23.32 H new ATOM 351 N LYS A 73 -20.448 19.228 13.721 1.00 13.23 N ATOM 352 CA LYS A 73 -20.184 20.275 14.651 1.00 61.24 C ATOM 353 C LYS A 73 -21.433 21.175 14.751 1.00 20.34 C ATOM 354 O LYS A 73 -21.349 22.401 14.852 1.00 65.20 O ATOM 355 CB LYS A 73 -18.950 21.056 14.188 1.00 72.51 C ATOM 356 CG LYS A 73 -18.312 21.909 15.269 1.00 33.33 C ATOM 357 CD LYS A 73 -17.932 21.051 16.468 1.00 53.42 C ATOM 358 CE LYS A 73 -17.175 21.834 17.515 1.00 51.14 C ATOM 359 NZ LYS A 73 -15.864 22.317 17.015 1.00 13.41 N1+ ATOM 0 H LYS A 73 -20.282 19.485 12.748 1.00 13.23 H new ATOM 0 HA LYS A 73 -19.973 19.875 15.643 1.00 61.24 H new ATOM 0 HB2 LYS A 73 -18.208 20.352 13.812 1.00 72.51 H new ATOM 0 HB3 LYS A 73 -19.232 21.698 13.354 1.00 72.51 H new ATOM 0 HG2 LYS A 73 -17.426 22.405 14.874 1.00 33.33 H new ATOM 0 HG3 LYS A 73 -19.004 22.692 15.579 1.00 33.33 H new ATOM 0 HD2 LYS A 73 -18.834 20.632 16.913 1.00 53.42 H new ATOM 0 HD3 LYS A 73 -17.322 20.212 16.133 1.00 53.42 H new ATOM 0 HE2 LYS A 73 -17.776 22.685 17.835 1.00 51.14 H new ATOM 0 HE3 LYS A 73 -17.019 21.207 18.393 1.00 51.14 H new ATOM 0 HZ1 LYS A 73 -15.283 22.636 17.816 1.00 13.41 H new ATOM 0 HZ2 LYS A 73 -15.376 21.544 16.519 1.00 13.41 H new ATOM 0 HZ3 LYS A 73 -16.013 23.110 16.359 1.00 13.41 H new ATOM 373 N GLY A 74 -22.588 20.554 14.682 1.00 60.21 N ATOM 374 CA GLY A 74 -23.828 21.258 14.887 1.00 30.02 C ATOM 375 C GLY A 74 -24.172 21.193 16.346 1.00 34.20 C ATOM 376 O GLY A 74 -24.468 22.208 16.988 1.00 13.01 O ATOM 0 H GLY A 74 -22.692 19.559 14.485 1.00 60.21 H new ATOM 0 HA2 GLY A 74 -23.733 22.295 14.565 1.00 30.02 H new ATOM 0 HA3 GLY A 74 -24.622 20.810 14.289 1.00 30.02 H new ATOM 380 N LEU A 75 -24.092 19.996 16.879 1.00 10.42 N ATOM 381 CA LEU A 75 -24.275 19.755 18.294 1.00 44.41 C ATOM 382 C LEU A 75 -22.930 19.900 18.984 1.00 64.35 C ATOM 383 O LEU A 75 -21.884 19.776 18.322 1.00 30.34 O ATOM 384 CB LEU A 75 -24.801 18.339 18.538 1.00 12.21 C ATOM 385 CG LEU A 75 -26.136 17.975 17.896 1.00 14.42 C ATOM 386 CD1 LEU A 75 -26.460 16.525 18.178 1.00 52.34 C ATOM 387 CD2 LEU A 75 -27.247 18.873 18.417 1.00 71.40 C ATOM 0 H LEU A 75 -23.896 19.153 16.339 1.00 10.42 H new ATOM 0 HA LEU A 75 -24.997 20.471 18.687 1.00 44.41 H new ATOM 0 HB2 LEU A 75 -24.051 17.633 18.182 1.00 12.21 H new ATOM 0 HB3 LEU A 75 -24.892 18.192 19.614 1.00 12.21 H new ATOM 0 HG LEU A 75 -26.057 18.122 16.819 1.00 14.42 H new ATOM 0 HD11 LEU A 75 -27.414 16.269 17.718 1.00 52.34 H new ATOM 0 HD12 LEU A 75 -25.676 15.890 17.765 1.00 52.34 H new ATOM 0 HD13 LEU A 75 -26.523 16.369 19.255 1.00 52.34 H new ATOM 0 HD21 LEU A 75 -28.190 18.596 17.946 1.00 71.40 H new ATOM 0 HD22 LEU A 75 -27.333 18.756 19.497 1.00 71.40 H new ATOM 0 HD23 LEU A 75 -27.016 19.912 18.182 1.00 71.40 H new ATOM 399 N PHE A 76 -22.963 20.166 20.284 1.00 43.51 N ATOM 400 CA PHE A 76 -21.776 20.307 21.130 1.00 51.24 C ATOM 401 C PHE A 76 -20.946 21.521 20.719 1.00 13.14 C ATOM 402 O PHE A 76 -20.125 21.457 19.798 1.00 23.31 O ATOM 403 CB PHE A 76 -20.930 19.014 21.145 1.00 24.54 C ATOM 404 CG PHE A 76 -19.745 19.055 22.070 1.00 32.43 C ATOM 405 CD1 PHE A 76 -19.917 18.911 23.436 1.00 45.52 C ATOM 406 CD2 PHE A 76 -18.465 19.223 21.573 1.00 34.24 C ATOM 407 CE1 PHE A 76 -18.836 18.937 24.289 1.00 31.14 C ATOM 408 CE2 PHE A 76 -17.381 19.252 22.421 1.00 65.51 C ATOM 409 CZ PHE A 76 -17.566 19.108 23.781 1.00 54.33 C ATOM 0 H PHE A 76 -23.836 20.294 20.796 1.00 43.51 H new ATOM 0 HA PHE A 76 -22.118 20.475 22.151 1.00 51.24 H new ATOM 0 HB2 PHE A 76 -21.570 18.179 21.432 1.00 24.54 H new ATOM 0 HB3 PHE A 76 -20.578 18.813 20.133 1.00 24.54 H new ATOM 0 HD1 PHE A 76 -20.911 18.777 23.838 1.00 45.52 H new ATOM 0 HD2 PHE A 76 -18.315 19.332 20.509 1.00 34.24 H new ATOM 0 HE1 PHE A 76 -18.983 18.824 25.353 1.00 31.14 H new ATOM 0 HE2 PHE A 76 -16.386 19.387 22.022 1.00 65.51 H new ATOM 0 HZ PHE A 76 -16.716 19.129 24.447 1.00 54.33 H new HETATM 419 N NH2 A 77 -21.177 22.626 21.366 1.00 24.21 N TER 422 NH2 A 77