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 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0214 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.905 F(o=-1.5,f=-0.91) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 1.1 K(o=1.1,f=-1.2) USER MOD Single : A 67 GLN : amide:sc=0.000151 X(o=0.00015,f=-0.18) USER MOD Single : A 68 ASN : amide:sc= 1.16 K(o=1.2,f=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ -167:sc=-0.00684 (180deg=-0.145) USER MOD Single : A 73 LYS NZ :NH3+ 171:sc= -0.0229 (180deg=-0.142) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 -4.538 1.800 1.048 1.00 0.00 C HETATM 2 C ACE A 52 -5.961 1.632 1.499 1.00 0.00 C HETATM 3 O ACE A 52 -6.733 0.878 0.890 1.00 65.32 O HETATM 0 H1 ACE A 52 -4.356 2.846 0.800 1.00 0.00 H new HETATM 0 H2 ACE A 52 -3.864 1.495 1.849 1.00 0.00 H new HETATM 0 H3 ACE A 52 -4.360 1.182 0.168 1.00 0.00 H new ATOM 7 N MET A 53 -6.318 2.305 2.570 1.00 23.53 N ATOM 8 CA MET A 53 -7.658 2.223 3.115 1.00 73.43 C ATOM 9 C MET A 53 -8.266 3.590 3.232 1.00 3.23 C ATOM 10 O MET A 53 -7.561 4.577 3.475 1.00 44.42 O ATOM 11 CB MET A 53 -7.700 1.538 4.498 1.00 3.43 C ATOM 12 CG MET A 53 -7.452 0.033 4.509 1.00 3.44 C ATOM 13 SD MET A 53 -5.758 -0.450 4.109 1.00 53.24 S ATOM 14 CE MET A 53 -5.968 -2.221 4.084 1.00 15.54 C ATOM 0 H MET A 53 -5.692 2.922 3.087 1.00 23.53 H new ATOM 0 HA MET A 53 -8.232 1.612 2.418 1.00 73.43 H new ATOM 0 HB2 MET A 53 -6.957 2.013 5.139 1.00 3.43 H new ATOM 0 HB3 MET A 53 -8.675 1.728 4.946 1.00 3.43 H new ATOM 0 HG2 MET A 53 -7.704 -0.357 5.495 1.00 3.44 H new ATOM 0 HG3 MET A 53 -8.129 -0.439 3.797 1.00 3.44 H new ATOM 0 HE1 MET A 53 -5.016 -2.697 3.851 1.00 15.54 H new ATOM 0 HE2 MET A 53 -6.314 -2.560 5.060 1.00 15.54 H new ATOM 0 HE3 MET A 53 -6.703 -2.490 3.325 1.00 15.54 H new ATOM 24 N THR A 54 -9.549 3.649 3.043 1.00 44.01 N ATOM 25 CA THR A 54 -10.301 4.854 3.199 1.00 42.44 C ATOM 26 C THR A 54 -11.120 4.773 4.483 1.00 75.24 C ATOM 27 O THR A 54 -11.577 3.689 4.871 1.00 64.53 O ATOM 28 CB THR A 54 -11.217 5.084 1.974 1.00 21.15 C ATOM 29 OG1 THR A 54 -11.732 3.811 1.510 1.00 15.31 O ATOM 30 CG2 THR A 54 -10.460 5.776 0.850 1.00 73.23 C ATOM 0 H THR A 54 -10.113 2.844 2.771 1.00 44.01 H new ATOM 0 HA THR A 54 -9.618 5.701 3.266 1.00 42.44 H new ATOM 0 HB THR A 54 -12.044 5.728 2.274 1.00 21.15 H new ATOM 0 HG1 THR A 54 -12.314 3.956 0.735 1.00 15.31 H new ATOM 0 HG21 THR A 54 -11.127 5.926 0.001 1.00 73.23 H new ATOM 0 HG22 THR A 54 -10.094 6.742 1.199 1.00 73.23 H new ATOM 0 HG23 THR A 54 -9.617 5.157 0.544 1.00 73.23 H new ATOM 38 N ARG A 55 -11.300 5.884 5.138 1.00 23.02 N ATOM 39 CA ARG A 55 -12.018 5.919 6.392 1.00 65.54 C ATOM 40 C ARG A 55 -13.064 6.994 6.362 1.00 15.44 C ATOM 41 O ARG A 55 -12.863 8.043 5.770 1.00 63.42 O ATOM 42 CB ARG A 55 -11.085 6.059 7.631 1.00 54.43 C ATOM 43 CG ARG A 55 -10.135 7.274 7.673 1.00 61.34 C ATOM 44 CD ARG A 55 -8.987 7.157 6.672 1.00 14.23 C ATOM 45 NE ARG A 55 -8.252 5.896 6.837 1.00 1.41 N ATOM 46 CZ ARG A 55 -6.951 5.710 6.588 1.00 71.44 C ATOM 47 NH1 ARG A 55 -6.170 6.734 6.238 1.00 70.21 N1+ ATOM 48 NH2 ARG A 55 -6.431 4.500 6.732 1.00 15.23 N ATOM 0 H ARG A 55 -10.957 6.792 4.824 1.00 23.02 H new ATOM 0 HA ARG A 55 -12.510 4.953 6.506 1.00 65.54 H new ATOM 0 HB2 ARG A 55 -11.712 6.091 8.522 1.00 54.43 H new ATOM 0 HB3 ARG A 55 -10.479 5.156 7.700 1.00 54.43 H new ATOM 0 HG2 ARG A 55 -10.702 8.181 7.465 1.00 61.34 H new ATOM 0 HG3 ARG A 55 -9.727 7.377 8.678 1.00 61.34 H new ATOM 0 HD2 ARG A 55 -9.380 7.219 5.657 1.00 14.23 H new ATOM 0 HD3 ARG A 55 -8.304 7.997 6.801 1.00 14.23 H new ATOM 0 HE ARG A 55 -8.781 5.090 7.171 1.00 1.41 H new ATOM 0 HH11 ARG A 55 -6.564 7.672 6.158 1.00 70.21 H new ATOM 0 HH12 ARG A 55 -5.179 6.579 6.051 1.00 70.21 H new ATOM 0 HH21 ARG A 55 -7.021 3.723 7.030 1.00 15.23 H new ATOM 0 HH22 ARG A 55 -5.440 4.345 6.545 1.00 15.23 H new ATOM 62 N SER A 56 -14.161 6.741 6.994 1.00 43.02 N ATOM 63 CA SER A 56 -15.274 7.633 6.963 1.00 74.20 C ATOM 64 C SER A 56 -15.078 8.788 7.936 1.00 33.40 C ATOM 65 O SER A 56 -15.138 8.613 9.162 1.00 25.55 O ATOM 66 CB SER A 56 -16.540 6.850 7.268 1.00 33.32 C ATOM 67 OG SER A 56 -16.661 5.757 6.358 1.00 3.14 O ATOM 0 H SER A 56 -14.313 5.901 7.552 1.00 43.02 H new ATOM 0 HA SER A 56 -15.361 8.074 5.970 1.00 74.20 H new ATOM 0 HB2 SER A 56 -16.513 6.481 8.293 1.00 33.32 H new ATOM 0 HB3 SER A 56 -17.410 7.501 7.187 1.00 33.32 H new ATOM 0 HG SER A 56 -17.477 5.253 6.559 1.00 3.14 H new ATOM 73 N ALA A 57 -14.776 9.936 7.388 1.00 10.14 N ATOM 74 CA ALA A 57 -14.619 11.146 8.150 1.00 30.33 C ATOM 75 C ALA A 57 -15.164 12.302 7.355 1.00 21.43 C ATOM 76 O ALA A 57 -15.243 12.244 6.122 1.00 3.11 O ATOM 77 CB ALA A 57 -13.165 11.400 8.508 1.00 51.33 C ATOM 0 H ALA A 57 -14.630 10.058 6.386 1.00 10.14 H new ATOM 0 HA ALA A 57 -15.171 11.039 9.084 1.00 30.33 H new ATOM 0 HB1 ALA A 57 -13.088 12.323 9.083 1.00 51.33 H new ATOM 0 HB2 ALA A 57 -12.786 10.569 9.103 1.00 51.33 H new ATOM 0 HB3 ALA A 57 -12.576 11.491 7.595 1.00 51.33 H new ATOM 83 N PHE A 58 -15.487 13.343 8.032 1.00 13.50 N ATOM 84 CA PHE A 58 -16.101 14.501 7.441 1.00 1.23 C ATOM 85 C PHE A 58 -15.015 15.395 6.824 1.00 73.03 C ATOM 86 O PHE A 58 -15.190 15.968 5.745 1.00 63.12 O ATOM 87 CB PHE A 58 -16.870 15.213 8.555 1.00 4.34 C ATOM 88 CG PHE A 58 -17.734 16.355 8.151 1.00 70.14 C ATOM 89 CD1 PHE A 58 -18.897 16.141 7.431 1.00 15.22 C ATOM 90 CD2 PHE A 58 -17.407 17.639 8.528 1.00 71.42 C ATOM 91 CE1 PHE A 58 -19.718 17.196 7.093 1.00 14.34 C ATOM 92 CE2 PHE A 58 -18.225 18.702 8.202 1.00 71.53 C ATOM 93 CZ PHE A 58 -19.383 18.481 7.483 1.00 52.44 C ATOM 0 H PHE A 58 -15.333 13.427 9.037 1.00 13.50 H new ATOM 0 HA PHE A 58 -16.789 14.237 6.637 1.00 1.23 H new ATOM 0 HB2 PHE A 58 -17.495 14.477 9.060 1.00 4.34 H new ATOM 0 HB3 PHE A 58 -16.149 15.575 9.287 1.00 4.34 H new ATOM 0 HD1 PHE A 58 -19.164 15.138 7.131 1.00 15.22 H new ATOM 0 HD2 PHE A 58 -16.499 17.816 9.086 1.00 71.42 H new ATOM 0 HE1 PHE A 58 -20.620 17.020 6.526 1.00 14.34 H new ATOM 0 HE2 PHE A 58 -17.960 19.703 8.508 1.00 71.53 H new ATOM 0 HZ PHE A 58 -20.026 19.309 7.225 1.00 52.44 H new ATOM 103 N ALA A 59 -13.861 15.419 7.480 1.00 12.42 N ATOM 104 CA ALA A 59 -12.718 16.239 7.070 1.00 23.24 C ATOM 105 C ALA A 59 -12.019 15.701 5.812 1.00 30.15 C ATOM 106 O ALA A 59 -11.088 16.325 5.290 1.00 50.34 O ATOM 107 CB ALA A 59 -11.717 16.344 8.211 1.00 44.10 C ATOM 0 H ALA A 59 -13.687 14.866 8.319 1.00 12.42 H new ATOM 0 HA ALA A 59 -13.109 17.226 6.822 1.00 23.24 H new ATOM 0 HB1 ALA A 59 -10.871 16.955 7.897 1.00 44.10 H new ATOM 0 HB2 ALA A 59 -12.197 16.804 9.075 1.00 44.10 H new ATOM 0 HB3 ALA A 59 -11.365 15.348 8.479 1.00 44.10 H new ATOM 113 N ASN A 60 -12.451 14.556 5.322 1.00 45.05 N ATOM 114 CA ASN A 60 -11.834 13.958 4.121 1.00 5.04 C ATOM 115 C ASN A 60 -12.497 14.476 2.878 1.00 35.52 C ATOM 116 O ASN A 60 -12.010 14.291 1.760 1.00 45.12 O ATOM 117 CB ASN A 60 -11.933 12.422 4.113 1.00 23.21 C ATOM 118 CG ASN A 60 -11.201 11.740 5.189 1.00 75.31 C ATOM 119 OD1 ASN A 60 -11.755 10.669 5.577 1.00 24.20 O flip ATOM 120 ND2 ASN A 60 -10.163 12.179 5.671 1.00 2.23 N flip ATOM 0 H ASN A 60 -13.218 14.014 5.721 1.00 45.05 H new ATOM 0 HA ASN A 60 -10.781 14.240 4.144 1.00 5.04 H new ATOM 0 HB2 ASN A 60 -12.984 12.142 4.177 1.00 23.21 H new ATOM 0 HB3 ASN A 60 -11.563 12.056 3.155 1.00 23.21 H new ATOM 0 HD21 ASN A 60 -9.764 13.048 5.316 1.00 2.23 H new ATOM 0 HD22 ASN A 60 -9.699 11.675 6.427 1.00 2.23 H new ATOM 127 N LEU A 61 -13.596 15.128 3.066 1.00 24.43 N ATOM 128 CA LEU A 61 -14.396 15.578 1.979 1.00 3.25 C ATOM 129 C LEU A 61 -14.247 17.071 1.807 1.00 75.23 C ATOM 130 O LEU A 61 -13.930 17.782 2.763 1.00 31.31 O ATOM 131 CB LEU A 61 -15.843 15.243 2.284 1.00 10.33 C ATOM 132 CG LEU A 61 -16.107 13.798 2.696 1.00 60.43 C ATOM 133 CD1 LEU A 61 -17.528 13.637 3.149 1.00 61.35 C ATOM 134 CD2 LEU A 61 -15.797 12.844 1.555 1.00 24.21 C ATOM 0 H LEU A 61 -13.966 15.365 3.987 1.00 24.43 H new ATOM 0 HA LEU A 61 -14.079 15.090 1.058 1.00 3.25 H new ATOM 0 HB2 LEU A 61 -16.190 15.900 3.082 1.00 10.33 H new ATOM 0 HB3 LEU A 61 -16.444 15.467 1.403 1.00 10.33 H new ATOM 0 HG LEU A 61 -15.447 13.553 3.528 1.00 60.43 H new ATOM 0 HD11 LEU A 61 -17.702 12.601 3.440 1.00 61.35 H new ATOM 0 HD12 LEU A 61 -17.714 14.290 4.002 1.00 61.35 H new ATOM 0 HD13 LEU A 61 -18.202 13.903 2.335 1.00 61.35 H new ATOM 0 HD21 LEU A 61 -15.993 11.820 1.873 1.00 24.21 H new ATOM 0 HD22 LEU A 61 -16.427 13.085 0.698 1.00 24.21 H new ATOM 0 HD23 LEU A 61 -14.749 12.942 1.274 1.00 24.21 H new ATOM 146 N PRO A 62 -14.439 17.558 0.581 1.00 13.10 N ATOM 147 CA PRO A 62 -14.435 18.973 0.289 1.00 65.11 C ATOM 148 C PRO A 62 -15.683 19.637 0.868 1.00 33.32 C ATOM 149 O PRO A 62 -16.684 18.956 1.164 1.00 63.14 O ATOM 150 CB PRO A 62 -14.451 19.025 -1.241 1.00 25.42 C ATOM 151 CG PRO A 62 -15.014 17.728 -1.666 1.00 44.51 C ATOM 152 CD PRO A 62 -14.662 16.747 -0.607 1.00 41.44 C ATOM 0 HA PRO A 62 -13.582 19.498 0.719 1.00 65.11 H new ATOM 0 HB2 PRO A 62 -15.059 19.855 -1.601 1.00 25.42 H new ATOM 0 HB3 PRO A 62 -13.447 19.169 -1.641 1.00 25.42 H new ATOM 0 HG2 PRO A 62 -16.095 17.796 -1.788 1.00 44.51 H new ATOM 0 HG3 PRO A 62 -14.603 17.424 -2.629 1.00 44.51 H new ATOM 0 HD2 PRO A 62 -15.465 16.026 -0.451 1.00 41.44 H new ATOM 0 HD3 PRO A 62 -13.771 16.179 -0.873 1.00 41.44 H new ATOM 160 N LEU A 63 -15.642 20.940 0.969 1.00 74.40 N ATOM 161 CA LEU A 63 -16.693 21.738 1.608 1.00 13.50 C ATOM 162 C LEU A 63 -18.050 21.553 0.993 1.00 23.33 C ATOM 163 O LEU A 63 -19.032 21.492 1.702 1.00 13.25 O ATOM 164 CB LEU A 63 -16.334 23.231 1.671 1.00 74.02 C ATOM 165 CG LEU A 63 -15.554 23.704 2.904 1.00 2.21 C ATOM 166 CD1 LEU A 63 -16.397 23.526 4.148 1.00 43.11 C ATOM 167 CD2 LEU A 63 -14.250 22.955 3.056 1.00 50.40 C ATOM 0 H LEU A 63 -14.870 21.500 0.608 1.00 74.40 H new ATOM 0 HA LEU A 63 -16.752 21.353 2.626 1.00 13.50 H new ATOM 0 HB2 LEU A 63 -15.750 23.477 0.784 1.00 74.02 H new ATOM 0 HB3 LEU A 63 -17.259 23.805 1.613 1.00 74.02 H new ATOM 0 HG LEU A 63 -15.321 24.760 2.768 1.00 2.21 H new ATOM 0 HD11 LEU A 63 -15.836 23.864 5.019 1.00 43.11 H new ATOM 0 HD12 LEU A 63 -17.311 24.112 4.055 1.00 43.11 H new ATOM 0 HD13 LEU A 63 -16.652 22.473 4.267 1.00 43.11 H new ATOM 0 HD21 LEU A 63 -13.724 23.316 3.940 1.00 50.40 H new ATOM 0 HD22 LEU A 63 -14.453 21.890 3.165 1.00 50.40 H new ATOM 0 HD23 LEU A 63 -13.631 23.118 2.173 1.00 50.40 H new ATOM 179 N TRP A 64 -18.102 21.428 -0.306 1.00 63.22 N ATOM 180 CA TRP A 64 -19.367 21.263 -0.997 1.00 12.44 C ATOM 181 C TRP A 64 -20.033 19.908 -0.664 1.00 32.31 C ATOM 182 O TRP A 64 -21.253 19.805 -0.597 1.00 54.32 O ATOM 183 CB TRP A 64 -19.208 21.504 -2.505 1.00 42.20 C ATOM 184 CG TRP A 64 -18.195 20.630 -3.153 1.00 33.22 C ATOM 185 CD1 TRP A 64 -16.861 20.870 -3.296 1.00 33.34 C ATOM 186 CD2 TRP A 64 -18.440 19.371 -3.746 1.00 61.30 C ATOM 187 NE1 TRP A 64 -16.269 19.823 -3.943 1.00 52.12 N ATOM 188 CE2 TRP A 64 -17.221 18.887 -4.228 1.00 3.14 C ATOM 189 CE3 TRP A 64 -19.584 18.609 -3.908 1.00 4.03 C ATOM 190 CZ2 TRP A 64 -17.110 17.669 -4.864 1.00 53.44 C ATOM 191 CZ3 TRP A 64 -19.483 17.399 -4.541 1.00 74.24 C ATOM 192 CH2 TRP A 64 -18.252 16.932 -5.017 1.00 11.14 C ATOM 0 H TRP A 64 -17.284 21.436 -0.915 1.00 63.22 H new ATOM 0 HA TRP A 64 -20.054 22.026 -0.631 1.00 12.44 H new ATOM 0 HB2 TRP A 64 -20.171 21.349 -2.991 1.00 42.20 H new ATOM 0 HB3 TRP A 64 -18.932 22.546 -2.669 1.00 42.20 H new ATOM 0 HD1 TRP A 64 -16.349 21.755 -2.950 1.00 33.34 H new ATOM 0 HE1 TRP A 64 -15.278 19.752 -4.175 1.00 52.12 H new ATOM 0 HE3 TRP A 64 -20.537 18.962 -3.543 1.00 4.03 H new ATOM 0 HZ2 TRP A 64 -16.158 17.311 -5.227 1.00 53.44 H new ATOM 0 HZ3 TRP A 64 -20.368 16.795 -4.675 1.00 74.24 H new ATOM 0 HH2 TRP A 64 -18.203 15.974 -5.513 1.00 11.14 H new ATOM 203 N LYS A 65 -19.223 18.886 -0.395 1.00 51.32 N ATOM 204 CA LYS A 65 -19.754 17.583 0.004 1.00 1.04 C ATOM 205 C LYS A 65 -20.272 17.674 1.406 1.00 62.43 C ATOM 206 O LYS A 65 -21.284 17.073 1.762 1.00 61.33 O ATOM 207 CB LYS A 65 -18.706 16.495 -0.063 1.00 34.21 C ATOM 208 CG LYS A 65 -18.264 16.160 -1.451 1.00 43.42 C ATOM 209 CD LYS A 65 -17.496 14.872 -1.454 1.00 72.40 C ATOM 210 CE LYS A 65 -17.062 14.491 -2.850 1.00 0.04 C ATOM 211 NZ LYS A 65 -16.381 13.192 -2.890 1.00 53.21 N1+ ATOM 0 H LYS A 65 -18.205 18.933 -0.445 1.00 51.32 H new ATOM 0 HA LYS A 65 -20.552 17.322 -0.691 1.00 1.04 H new ATOM 0 HB2 LYS A 65 -17.838 16.805 0.519 1.00 34.21 H new ATOM 0 HB3 LYS A 65 -19.101 15.595 0.409 1.00 34.21 H new ATOM 0 HG2 LYS A 65 -19.131 16.076 -2.106 1.00 43.42 H new ATOM 0 HG3 LYS A 65 -17.642 16.963 -1.846 1.00 43.42 H new ATOM 0 HD2 LYS A 65 -16.620 14.968 -0.813 1.00 72.40 H new ATOM 0 HD3 LYS A 65 -18.113 14.078 -1.034 1.00 72.40 H new ATOM 0 HE2 LYS A 65 -17.934 14.461 -3.503 1.00 0.04 H new ATOM 0 HE3 LYS A 65 -16.396 15.259 -3.243 1.00 0.04 H new ATOM 0 HZ1 LYS A 65 -16.103 12.976 -3.869 1.00 53.21 H new ATOM 0 HZ2 LYS A 65 -15.533 13.226 -2.289 1.00 53.21 H new ATOM 0 HZ3 LYS A 65 -17.023 12.452 -2.541 1.00 53.21 H new ATOM 225 N GLN A 66 -19.611 18.505 2.172 1.00 72.42 N ATOM 226 CA GLN A 66 -19.951 18.744 3.565 1.00 34.40 C ATOM 227 C GLN A 66 -21.272 19.505 3.688 1.00 60.11 C ATOM 228 O GLN A 66 -21.834 19.623 4.771 1.00 42.10 O ATOM 229 CB GLN A 66 -18.836 19.525 4.246 1.00 11.12 C ATOM 230 CG GLN A 66 -17.514 18.782 4.334 1.00 70.04 C ATOM 231 CD GLN A 66 -16.430 19.628 4.954 1.00 62.41 C ATOM 232 OE1 GLN A 66 -16.699 20.498 5.775 1.00 41.23 O ATOM 233 NE2 GLN A 66 -15.208 19.387 4.582 1.00 71.11 N ATOM 0 H GLN A 66 -18.809 19.045 1.847 1.00 72.42 H new ATOM 0 HA GLN A 66 -20.068 17.778 4.056 1.00 34.40 H new ATOM 0 HB2 GLN A 66 -18.679 20.458 3.705 1.00 11.12 H new ATOM 0 HB3 GLN A 66 -19.157 19.791 5.253 1.00 11.12 H new ATOM 0 HG2 GLN A 66 -17.647 17.874 4.923 1.00 70.04 H new ATOM 0 HG3 GLN A 66 -17.205 18.472 3.336 1.00 70.04 H new ATOM 0 HE21 GLN A 66 -15.018 18.656 3.897 1.00 71.11 H new ATOM 0 HE22 GLN A 66 -14.439 19.929 4.976 1.00 71.11 H new ATOM 242 N GLN A 67 -21.745 20.040 2.572 1.00 33.53 N ATOM 243 CA GLN A 67 -23.005 20.760 2.550 1.00 54.45 C ATOM 244 C GLN A 67 -24.086 19.874 1.942 1.00 30.44 C ATOM 245 O GLN A 67 -25.270 20.219 1.957 1.00 40.31 O ATOM 246 CB GLN A 67 -22.883 22.053 1.730 1.00 14.11 C ATOM 247 CG GLN A 67 -21.667 22.892 2.062 1.00 41.12 C ATOM 248 CD GLN A 67 -21.537 23.250 3.527 1.00 55.51 C ATOM 249 OE1 GLN A 67 -22.527 23.441 4.245 1.00 11.01 O ATOM 250 NE2 GLN A 67 -20.313 23.293 3.987 1.00 64.32 N ATOM 0 H GLN A 67 -21.273 19.988 1.669 1.00 33.53 H new ATOM 0 HA GLN A 67 -23.271 21.023 3.574 1.00 54.45 H new ATOM 0 HB2 GLN A 67 -22.854 21.796 0.671 1.00 14.11 H new ATOM 0 HB3 GLN A 67 -23.778 22.654 1.887 1.00 14.11 H new ATOM 0 HG2 GLN A 67 -20.772 22.352 1.751 1.00 41.12 H new ATOM 0 HG3 GLN A 67 -21.704 23.811 1.477 1.00 41.12 H new ATOM 0 HE21 GLN A 67 -19.526 23.129 3.359 1.00 64.32 H new ATOM 0 HE22 GLN A 67 -20.146 23.490 4.974 1.00 64.32 H new ATOM 259 N ASN A 68 -23.665 18.736 1.402 1.00 71.13 N ATOM 260 CA ASN A 68 -24.588 17.802 0.761 1.00 31.11 C ATOM 261 C ASN A 68 -24.922 16.650 1.640 1.00 23.23 C ATOM 262 O ASN A 68 -26.026 16.104 1.584 1.00 50.22 O ATOM 263 CB ASN A 68 -24.117 17.330 -0.627 1.00 71.11 C ATOM 264 CG ASN A 68 -24.454 18.306 -1.747 1.00 20.33 C ATOM 265 OD1 ASN A 68 -25.520 18.220 -2.348 1.00 73.15 O ATOM 266 ND2 ASN A 68 -23.568 19.210 -2.052 1.00 21.22 N ATOM 0 H ASN A 68 -22.690 18.436 1.394 1.00 71.13 H new ATOM 0 HA ASN A 68 -25.504 18.370 0.596 1.00 31.11 H new ATOM 0 HB2 ASN A 68 -23.038 17.175 -0.603 1.00 71.11 H new ATOM 0 HB3 ASN A 68 -24.572 16.365 -0.848 1.00 71.11 H new ATOM 0 HD21 ASN A 68 -23.752 19.870 -2.808 1.00 21.22 H new ATOM 0 HD22 ASN A 68 -22.690 19.258 -1.535 1.00 21.22 H new ATOM 273 N LEU A 69 -24.005 16.300 2.457 1.00 53.33 N ATOM 274 CA LEU A 69 -24.194 15.218 3.397 1.00 13.52 C ATOM 275 C LEU A 69 -24.950 15.707 4.591 1.00 73.15 C ATOM 276 O LEU A 69 -24.371 16.227 5.545 1.00 23.42 O ATOM 277 CB LEU A 69 -22.873 14.581 3.840 1.00 4.31 C ATOM 278 CG LEU A 69 -22.067 13.861 2.769 1.00 40.21 C ATOM 279 CD1 LEU A 69 -20.877 13.190 3.401 1.00 45.15 C ATOM 280 CD2 LEU A 69 -22.921 12.841 2.041 1.00 43.11 C ATOM 0 H LEU A 69 -23.089 16.746 2.509 1.00 53.33 H new ATOM 0 HA LEU A 69 -24.766 14.444 2.884 1.00 13.52 H new ATOM 0 HB2 LEU A 69 -22.246 15.362 4.270 1.00 4.31 H new ATOM 0 HB3 LEU A 69 -23.089 13.871 4.638 1.00 4.31 H new ATOM 0 HG LEU A 69 -21.724 14.593 2.038 1.00 40.21 H new ATOM 0 HD11 LEU A 69 -20.300 12.674 2.633 1.00 45.15 H new ATOM 0 HD12 LEU A 69 -20.250 13.940 3.884 1.00 45.15 H new ATOM 0 HD13 LEU A 69 -21.218 12.469 4.144 1.00 45.15 H new ATOM 0 HD21 LEU A 69 -22.321 12.340 1.281 1.00 43.11 H new ATOM 0 HD22 LEU A 69 -23.294 12.104 2.753 1.00 43.11 H new ATOM 0 HD23 LEU A 69 -23.763 13.344 1.566 1.00 43.11 H new ATOM 292 N LYS A 70 -26.238 15.578 4.530 1.00 72.04 N ATOM 293 CA LYS A 70 -27.072 16.020 5.591 1.00 33.24 C ATOM 294 C LYS A 70 -27.162 14.971 6.667 1.00 0.12 C ATOM 295 O LYS A 70 -27.947 14.029 6.586 1.00 74.35 O ATOM 296 CB LYS A 70 -28.437 16.476 5.072 1.00 33.25 C ATOM 297 CG LYS A 70 -28.324 17.719 4.197 1.00 75.30 C ATOM 298 CD LYS A 70 -29.653 18.141 3.605 1.00 11.12 C ATOM 299 CE LYS A 70 -29.495 19.435 2.825 1.00 73.33 C ATOM 300 NZ LYS A 70 -30.742 19.842 2.155 1.00 43.42 N1+ ATOM 0 H LYS A 70 -26.736 15.163 3.742 1.00 72.04 H new ATOM 0 HA LYS A 70 -26.620 16.899 6.051 1.00 33.24 H new ATOM 0 HB2 LYS A 70 -28.896 15.670 4.500 1.00 33.25 H new ATOM 0 HB3 LYS A 70 -29.096 16.684 5.915 1.00 33.25 H new ATOM 0 HG2 LYS A 70 -27.918 18.539 4.789 1.00 75.30 H new ATOM 0 HG3 LYS A 70 -27.616 17.527 3.390 1.00 75.30 H new ATOM 0 HD2 LYS A 70 -30.032 17.357 2.949 1.00 11.12 H new ATOM 0 HD3 LYS A 70 -30.387 18.275 4.400 1.00 11.12 H new ATOM 0 HE2 LYS A 70 -29.174 20.227 3.502 1.00 73.33 H new ATOM 0 HE3 LYS A 70 -28.708 19.314 2.080 1.00 73.33 H new ATOM 0 HZ1 LYS A 70 -30.584 20.729 1.636 1.00 43.42 H new ATOM 0 HZ2 LYS A 70 -31.037 19.100 1.489 1.00 43.42 H new ATOM 0 HZ3 LYS A 70 -31.487 19.985 2.866 1.00 43.42 H new ATOM 314 N LYS A 71 -26.243 15.069 7.602 1.00 63.00 N ATOM 315 CA LYS A 71 -26.196 14.200 8.756 1.00 23.31 C ATOM 316 C LYS A 71 -27.373 14.487 9.663 1.00 52.22 C ATOM 317 O LYS A 71 -27.945 15.586 9.616 1.00 11.34 O ATOM 318 CB LYS A 71 -24.886 14.409 9.523 1.00 64.45 C ATOM 319 CG LYS A 71 -23.640 13.948 8.787 1.00 63.52 C ATOM 320 CD LYS A 71 -22.385 14.285 9.577 1.00 12.32 C ATOM 321 CE LYS A 71 -21.134 13.656 8.968 1.00 44.22 C ATOM 322 NZ LYS A 71 -21.136 12.177 9.095 1.00 75.13 N1+ ATOM 0 H LYS A 71 -25.497 15.764 7.581 1.00 63.00 H new ATOM 0 HA LYS A 71 -26.246 13.164 8.419 1.00 23.31 H new ATOM 0 HB2 LYS A 71 -24.783 15.469 9.757 1.00 64.45 H new ATOM 0 HB3 LYS A 71 -24.948 13.878 10.473 1.00 64.45 H new ATOM 0 HG2 LYS A 71 -23.690 12.872 8.618 1.00 63.52 H new ATOM 0 HG3 LYS A 71 -23.596 14.423 7.807 1.00 63.52 H new ATOM 0 HD2 LYS A 71 -22.263 15.367 9.617 1.00 12.32 H new ATOM 0 HD3 LYS A 71 -22.500 13.939 10.604 1.00 12.32 H new ATOM 0 HE2 LYS A 71 -21.067 13.929 7.915 1.00 44.22 H new ATOM 0 HE3 LYS A 71 -20.249 14.061 9.459 1.00 44.22 H new ATOM 0 HZ1 LYS A 71 -20.189 11.808 8.875 1.00 75.13 H new ATOM 0 HZ2 LYS A 71 -21.393 11.912 10.067 1.00 75.13 H new ATOM 0 HZ3 LYS A 71 -21.827 11.773 8.432 1.00 75.13 H new ATOM 336 N GLU A 72 -27.728 13.526 10.484 1.00 50.45 N ATOM 337 CA GLU A 72 -28.839 13.684 11.403 1.00 50.32 C ATOM 338 C GLU A 72 -28.451 14.662 12.489 1.00 51.54 C ATOM 339 O GLU A 72 -29.273 15.425 12.986 1.00 71.25 O ATOM 340 CB GLU A 72 -29.234 12.339 12.014 1.00 13.41 C ATOM 341 CG GLU A 72 -29.585 11.267 10.991 1.00 12.13 C ATOM 342 CD GLU A 72 -30.733 11.658 10.100 1.00 71.42 C ATOM 343 OE1 GLU A 72 -30.516 12.383 9.121 1.00 35.55 O ATOM 344 OE2 GLU A 72 -31.869 11.232 10.354 1.00 51.23 O1- ATOM 0 H GLU A 72 -27.262 12.620 10.537 1.00 50.45 H new ATOM 0 HA GLU A 72 -29.700 14.069 10.857 1.00 50.32 H new ATOM 0 HB2 GLU A 72 -28.413 11.979 12.633 1.00 13.41 H new ATOM 0 HB3 GLU A 72 -30.089 12.489 12.674 1.00 13.41 H new ATOM 0 HG2 GLU A 72 -28.709 11.059 10.376 1.00 12.13 H new ATOM 0 HG3 GLU A 72 -29.835 10.343 11.512 1.00 12.13 H new ATOM 351 N LYS A 73 -27.196 14.623 12.852 1.00 14.22 N ATOM 352 CA LYS A 73 -26.644 15.547 13.786 1.00 13.43 C ATOM 353 C LYS A 73 -25.492 16.270 13.132 1.00 52.21 C ATOM 354 O LYS A 73 -24.441 15.679 12.870 1.00 34.35 O ATOM 355 CB LYS A 73 -26.192 14.846 15.064 1.00 64.34 C ATOM 356 CG LYS A 73 -27.328 14.161 15.812 1.00 21.53 C ATOM 357 CD LYS A 73 -26.895 13.661 17.178 1.00 74.42 C ATOM 358 CE LYS A 73 -26.412 14.798 18.072 1.00 44.24 C ATOM 359 NZ LYS A 73 -27.425 15.873 18.234 1.00 50.11 N1+ ATOM 0 H LYS A 73 -26.527 13.938 12.499 1.00 14.22 H new ATOM 0 HA LYS A 73 -27.412 16.265 14.073 1.00 13.43 H new ATOM 0 HB2 LYS A 73 -25.433 14.105 14.814 1.00 64.34 H new ATOM 0 HB3 LYS A 73 -25.721 15.576 15.723 1.00 64.34 H new ATOM 0 HG2 LYS A 73 -28.157 14.859 15.928 1.00 21.53 H new ATOM 0 HG3 LYS A 73 -27.697 13.323 15.220 1.00 21.53 H new ATOM 0 HD2 LYS A 73 -27.729 13.150 17.659 1.00 74.42 H new ATOM 0 HD3 LYS A 73 -26.097 12.928 17.060 1.00 74.42 H new ATOM 0 HE2 LYS A 73 -26.153 14.398 19.052 1.00 44.24 H new ATOM 0 HE3 LYS A 73 -25.501 15.224 17.651 1.00 44.24 H new ATOM 0 HZ1 LYS A 73 -27.109 16.541 18.966 1.00 50.11 H new ATOM 0 HZ2 LYS A 73 -27.543 16.378 17.332 1.00 50.11 H new ATOM 0 HZ3 LYS A 73 -28.334 15.454 18.517 1.00 50.11 H new ATOM 373 N GLY A 74 -25.704 17.512 12.812 1.00 3.43 N ATOM 374 CA GLY A 74 -24.692 18.294 12.172 1.00 73.21 C ATOM 375 C GLY A 74 -25.270 19.076 11.031 1.00 10.21 C ATOM 376 O GLY A 74 -25.078 20.282 10.933 1.00 72.41 O ATOM 0 H GLY A 74 -26.578 18.008 12.986 1.00 3.43 H new ATOM 0 HA2 GLY A 74 -24.240 18.974 12.894 1.00 73.21 H new ATOM 0 HA3 GLY A 74 -23.898 17.642 11.808 1.00 73.21 H new ATOM 380 N LEU A 75 -26.017 18.400 10.186 1.00 72.12 N ATOM 381 CA LEU A 75 -26.610 19.029 9.009 1.00 64.22 C ATOM 382 C LEU A 75 -28.122 18.860 9.002 1.00 74.01 C ATOM 383 O LEU A 75 -28.742 18.681 7.947 1.00 73.20 O ATOM 384 CB LEU A 75 -26.001 18.491 7.691 1.00 51.22 C ATOM 385 CG LEU A 75 -24.592 18.976 7.285 1.00 24.25 C ATOM 386 CD1 LEU A 75 -24.531 20.493 7.257 1.00 72.43 C ATOM 387 CD2 LEU A 75 -23.490 18.385 8.163 1.00 64.20 C ATOM 0 H LEU A 75 -26.234 17.408 10.287 1.00 72.12 H new ATOM 0 HA LEU A 75 -26.378 20.092 9.069 1.00 64.22 H new ATOM 0 HB2 LEU A 75 -25.972 17.403 7.758 1.00 51.22 H new ATOM 0 HB3 LEU A 75 -26.686 18.743 6.881 1.00 51.22 H new ATOM 0 HG LEU A 75 -24.406 18.609 6.276 1.00 24.25 H new ATOM 0 HD11 LEU A 75 -23.529 20.812 6.969 1.00 72.43 H new ATOM 0 HD12 LEU A 75 -25.254 20.873 6.536 1.00 72.43 H new ATOM 0 HD13 LEU A 75 -24.765 20.885 8.247 1.00 72.43 H new ATOM 0 HD21 LEU A 75 -22.521 18.760 7.833 1.00 64.20 H new ATOM 0 HD22 LEU A 75 -23.657 18.675 9.200 1.00 64.20 H new ATOM 0 HD23 LEU A 75 -23.505 17.298 8.083 1.00 64.20 H new ATOM 399 N PHE A 76 -28.711 18.925 10.162 1.00 0.03 N ATOM 400 CA PHE A 76 -30.138 18.872 10.273 1.00 44.22 C ATOM 401 C PHE A 76 -30.634 20.248 10.696 1.00 41.14 C ATOM 402 O PHE A 76 -30.611 20.597 11.886 1.00 1.41 O ATOM 403 CB PHE A 76 -30.571 17.791 11.275 1.00 72.22 C ATOM 404 CG PHE A 76 -32.058 17.557 11.324 1.00 34.21 C ATOM 405 CD1 PHE A 76 -32.661 16.711 10.420 1.00 34.41 C ATOM 406 CD2 PHE A 76 -32.847 18.182 12.273 1.00 44.54 C ATOM 407 CE1 PHE A 76 -34.019 16.493 10.459 1.00 43.12 C ATOM 408 CE2 PHE A 76 -34.205 17.969 12.316 1.00 5.24 C ATOM 409 CZ PHE A 76 -34.792 17.123 11.406 1.00 2.40 C ATOM 0 H PHE A 76 -28.219 19.016 11.051 1.00 0.03 H new ATOM 0 HA PHE A 76 -30.576 18.605 9.312 1.00 44.22 H new ATOM 0 HB2 PHE A 76 -30.075 16.855 11.019 1.00 72.22 H new ATOM 0 HB3 PHE A 76 -30.226 18.074 12.269 1.00 72.22 H new ATOM 0 HD1 PHE A 76 -32.061 16.213 9.672 1.00 34.41 H new ATOM 0 HD2 PHE A 76 -32.390 18.847 12.991 1.00 44.54 H new ATOM 0 HE1 PHE A 76 -34.479 15.826 9.745 1.00 43.12 H new ATOM 0 HE2 PHE A 76 -34.808 18.465 13.062 1.00 5.24 H new ATOM 0 HZ PHE A 76 -35.858 16.953 11.434 1.00 2.40 H new HETATM 419 N NH2 A 77 -31.017 21.045 9.743 1.00 74.02 N TER 422 NH2 A 77