USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 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 167:sc= -0.0362 (180deg=-0.274) USER MOD Single : A 54 THR OG1 : rot 41:sc= 0.368 USER MOD Single : A 56 SER OG : rot 33:sc= 0.243 USER MOD Single : A 60 ASN :FLIP amide:sc= -1.31 F(o=-2.2!,f=-1.3) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0.131 X(o=0.13,f=0.056) USER MOD Single : A 67 GLN :FLIP amide:sc= -1.38 F(o=-3.5!,f=-1.4) USER MOD Single : A 68 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 70 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0572) USER MOD Single : A 71 LYS NZ :NH3+ -149:sc= 1.22 (180deg=0.815) USER MOD Single : A 73 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0175) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 -16.710 -2.686 0.079 1.00 52.12 C HETATM 2 C ACE A 52 -16.804 -1.537 1.043 1.00 12.24 C HETATM 3 O ACE A 52 -17.736 -0.716 0.970 1.00 33.44 O HETATM 0 H1 ACE A 52 -15.772 -2.622 -0.473 1.00 52.12 H new HETATM 0 H2 ACE A 52 -16.744 -3.626 0.629 1.00 52.12 H new HETATM 0 H3 ACE A 52 -17.546 -2.644 -0.619 1.00 52.12 H new ATOM 7 N MET A 53 -15.869 -1.465 1.961 1.00 65.41 N ATOM 8 CA MET A 53 -15.856 -0.394 2.929 1.00 42.15 C ATOM 9 C MET A 53 -15.001 0.748 2.443 1.00 21.24 C ATOM 10 O MET A 53 -13.765 0.690 2.508 1.00 73.45 O ATOM 11 CB MET A 53 -15.389 -0.881 4.312 1.00 54.02 C ATOM 12 CG MET A 53 -15.219 0.230 5.362 1.00 13.41 C ATOM 13 SD MET A 53 -16.710 1.224 5.637 1.00 50.41 S ATOM 14 CE MET A 53 -17.861 -0.032 6.181 1.00 71.54 C ATOM 0 H MET A 53 -15.107 -2.136 2.058 1.00 65.41 H new ATOM 0 HA MET A 53 -16.880 -0.037 3.041 1.00 42.15 H new ATOM 0 HB2 MET A 53 -16.108 -1.610 4.687 1.00 54.02 H new ATOM 0 HB3 MET A 53 -14.438 -1.401 4.197 1.00 54.02 H new ATOM 0 HG2 MET A 53 -14.917 -0.221 6.307 1.00 13.41 H new ATOM 0 HG3 MET A 53 -14.409 0.889 5.050 1.00 13.41 H new ATOM 0 HE1 MET A 53 -18.745 0.444 6.606 1.00 71.54 H new ATOM 0 HE2 MET A 53 -18.155 -0.649 5.332 1.00 71.54 H new ATOM 0 HE3 MET A 53 -17.386 -0.658 6.937 1.00 71.54 H new ATOM 24 N THR A 54 -15.640 1.738 1.894 1.00 72.44 N ATOM 25 CA THR A 54 -14.977 2.925 1.472 1.00 61.21 C ATOM 26 C THR A 54 -15.095 3.956 2.582 1.00 61.22 C ATOM 27 O THR A 54 -16.161 4.557 2.780 1.00 13.43 O ATOM 28 CB THR A 54 -15.596 3.453 0.159 1.00 1.15 C ATOM 29 OG1 THR A 54 -17.028 3.506 0.290 1.00 12.31 O ATOM 30 CG2 THR A 54 -15.237 2.548 -1.009 1.00 54.41 C ATOM 0 H THR A 54 -16.646 1.739 1.727 1.00 72.44 H new ATOM 0 HA THR A 54 -13.925 2.717 1.275 1.00 61.21 H new ATOM 0 HB THR A 54 -15.199 4.450 -0.033 1.00 1.15 H new ATOM 0 HG1 THR A 54 -17.263 3.844 1.179 1.00 12.31 H new ATOM 0 HG21 THR A 54 -15.684 2.939 -1.923 1.00 54.41 H new ATOM 0 HG22 THR A 54 -14.153 2.512 -1.121 1.00 54.41 H new ATOM 0 HG23 THR A 54 -15.616 1.544 -0.821 1.00 54.41 H new ATOM 38 N ARG A 55 -14.053 4.110 3.344 1.00 61.42 N ATOM 39 CA ARG A 55 -14.094 4.993 4.463 1.00 23.44 C ATOM 40 C ARG A 55 -13.470 6.323 4.117 1.00 64.41 C ATOM 41 O ARG A 55 -12.244 6.467 4.074 1.00 35.01 O ATOM 42 CB ARG A 55 -13.425 4.385 5.708 1.00 54.41 C ATOM 43 CG ARG A 55 -13.538 5.285 6.933 1.00 44.55 C ATOM 44 CD ARG A 55 -14.998 5.504 7.306 1.00 71.12 C ATOM 45 NE ARG A 55 -15.181 6.613 8.253 1.00 74.35 N ATOM 46 CZ ARG A 55 -16.360 6.987 8.762 1.00 33.24 C ATOM 47 NH1 ARG A 55 -17.406 6.166 8.687 1.00 31.25 N1+ ATOM 48 NH2 ARG A 55 -16.476 8.149 9.403 1.00 32.45 N ATOM 0 H ARG A 55 -13.162 3.632 3.207 1.00 61.42 H new ATOM 0 HA ARG A 55 -15.144 5.152 4.708 1.00 23.44 H new ATOM 0 HB2 ARG A 55 -13.883 3.420 5.927 1.00 54.41 H new ATOM 0 HB3 ARG A 55 -12.373 4.198 5.495 1.00 54.41 H new ATOM 0 HG2 ARG A 55 -13.007 4.835 7.772 1.00 44.55 H new ATOM 0 HG3 ARG A 55 -13.061 6.244 6.731 1.00 44.55 H new ATOM 0 HD2 ARG A 55 -15.574 5.705 6.402 1.00 71.12 H new ATOM 0 HD3 ARG A 55 -15.398 4.589 7.742 1.00 71.12 H new ATOM 0 HE ARG A 55 -14.352 7.133 8.542 1.00 74.35 H new ATOM 0 HH11 ARG A 55 -17.307 5.254 8.242 1.00 31.25 H new ATOM 0 HH12 ARG A 55 -18.306 6.450 9.075 1.00 31.25 H new ATOM 0 HH21 ARG A 55 -15.664 8.757 9.507 1.00 32.45 H new ATOM 0 HH22 ARG A 55 -17.377 8.430 9.790 1.00 32.45 H new ATOM 62 N SER A 56 -14.300 7.263 3.839 1.00 0.23 N ATOM 63 CA SER A 56 -13.872 8.584 3.574 1.00 34.01 C ATOM 64 C SER A 56 -14.227 9.440 4.771 1.00 13.54 C ATOM 65 O SER A 56 -15.418 9.606 5.082 1.00 2.23 O ATOM 66 CB SER A 56 -14.548 9.084 2.296 1.00 24.11 C ATOM 67 OG SER A 56 -15.958 8.849 2.334 1.00 51.04 O ATOM 0 H SER A 56 -15.310 7.132 3.789 1.00 0.23 H new ATOM 0 HA SER A 56 -12.794 8.630 3.417 1.00 34.01 H new ATOM 0 HB2 SER A 56 -14.357 10.150 2.173 1.00 24.11 H new ATOM 0 HB3 SER A 56 -14.115 8.581 1.431 1.00 24.11 H new ATOM 0 HG SER A 56 -16.278 8.930 3.257 1.00 51.04 H new ATOM 73 N ALA A 57 -13.223 9.910 5.493 1.00 4.31 N ATOM 74 CA ALA A 57 -13.478 10.743 6.643 1.00 2.32 C ATOM 75 C ALA A 57 -14.114 12.017 6.200 1.00 31.03 C ATOM 76 O ALA A 57 -13.633 12.676 5.275 1.00 54.34 O ATOM 77 CB ALA A 57 -12.238 11.035 7.434 1.00 32.33 C ATOM 0 H ALA A 57 -12.238 9.729 5.302 1.00 4.31 H new ATOM 0 HA ALA A 57 -14.150 10.194 7.303 1.00 2.32 H new ATOM 0 HB1 ALA A 57 -12.490 11.665 8.287 1.00 32.33 H new ATOM 0 HB2 ALA A 57 -11.805 10.100 7.789 1.00 32.33 H new ATOM 0 HB3 ALA A 57 -11.516 11.552 6.802 1.00 32.33 H new ATOM 83 N PHE A 58 -15.168 12.348 6.868 1.00 74.42 N ATOM 84 CA PHE A 58 -16.017 13.457 6.550 1.00 42.01 C ATOM 85 C PHE A 58 -15.237 14.775 6.458 1.00 34.20 C ATOM 86 O PHE A 58 -15.390 15.522 5.498 1.00 1.30 O ATOM 87 CB PHE A 58 -17.109 13.521 7.603 1.00 14.43 C ATOM 88 CG PHE A 58 -18.157 14.525 7.336 1.00 2.25 C ATOM 89 CD1 PHE A 58 -19.058 14.330 6.315 1.00 40.50 C ATOM 90 CD2 PHE A 58 -18.254 15.649 8.112 1.00 13.44 C ATOM 91 CE1 PHE A 58 -20.049 15.247 6.068 1.00 0.13 C ATOM 92 CE2 PHE A 58 -19.241 16.579 7.876 1.00 33.45 C ATOM 93 CZ PHE A 58 -20.141 16.376 6.849 1.00 65.35 C ATOM 0 H PHE A 58 -15.479 11.831 7.690 1.00 74.42 H new ATOM 0 HA PHE A 58 -16.457 13.311 5.564 1.00 42.01 H new ATOM 0 HB2 PHE A 58 -17.576 12.539 7.684 1.00 14.43 H new ATOM 0 HB3 PHE A 58 -16.653 13.738 8.569 1.00 14.43 H new ATOM 0 HD1 PHE A 58 -18.985 13.445 5.700 1.00 40.50 H new ATOM 0 HD2 PHE A 58 -17.550 15.807 8.916 1.00 13.44 H new ATOM 0 HE1 PHE A 58 -20.753 15.083 5.265 1.00 0.13 H new ATOM 0 HE2 PHE A 58 -19.311 17.464 8.492 1.00 33.45 H new ATOM 0 HZ PHE A 58 -20.917 17.103 6.659 1.00 65.35 H new ATOM 103 N ALA A 59 -14.355 15.010 7.409 1.00 42.23 N ATOM 104 CA ALA A 59 -13.584 16.254 7.451 1.00 51.12 C ATOM 105 C ALA A 59 -12.522 16.331 6.338 1.00 44.20 C ATOM 106 O ALA A 59 -11.969 17.408 6.061 1.00 13.11 O ATOM 107 CB ALA A 59 -12.944 16.438 8.817 1.00 63.25 C ATOM 0 H ALA A 59 -14.148 14.360 8.168 1.00 42.23 H new ATOM 0 HA ALA A 59 -14.286 17.069 7.274 1.00 51.12 H new ATOM 0 HB1 ALA A 59 -12.375 17.368 8.830 1.00 63.25 H new ATOM 0 HB2 ALA A 59 -13.721 16.477 9.580 1.00 63.25 H new ATOM 0 HB3 ALA A 59 -12.276 15.601 9.022 1.00 63.25 H new ATOM 113 N ASN A 60 -12.257 15.210 5.681 1.00 13.42 N ATOM 114 CA ASN A 60 -11.259 15.183 4.612 1.00 11.33 C ATOM 115 C ASN A 60 -11.924 15.404 3.275 1.00 32.34 C ATOM 116 O ASN A 60 -11.262 15.481 2.244 1.00 50.44 O ATOM 117 CB ASN A 60 -10.476 13.855 4.556 1.00 64.14 C ATOM 118 CG ASN A 60 -9.692 13.524 5.769 1.00 34.31 C ATOM 119 OD1 ASN A 60 -9.595 12.270 5.981 1.00 54.13 O flip ATOM 120 ND2 ASN A 60 -9.189 14.376 6.505 1.00 51.00 N flip ATOM 0 H ASN A 60 -12.711 14.315 5.864 1.00 13.42 H new ATOM 0 HA ASN A 60 -10.552 15.983 4.832 1.00 11.33 H new ATOM 0 HB2 ASN A 60 -11.181 13.045 4.369 1.00 64.14 H new ATOM 0 HB3 ASN A 60 -9.797 13.890 3.704 1.00 64.14 H new ATOM 0 HD21 ASN A 60 -9.298 15.367 6.287 1.00 51.00 H new ATOM 0 HD22 ASN A 60 -8.664 14.090 7.331 1.00 51.00 H new ATOM 127 N LEU A 61 -13.226 15.495 3.289 1.00 13.25 N ATOM 128 CA LEU A 61 -13.997 15.670 2.077 1.00 53.24 C ATOM 129 C LEU A 61 -14.085 17.143 1.721 1.00 5.21 C ATOM 130 O LEU A 61 -13.919 18.011 2.592 1.00 4.44 O ATOM 131 CB LEU A 61 -15.410 15.110 2.266 1.00 53.02 C ATOM 132 CG LEU A 61 -15.523 13.636 2.645 1.00 70.42 C ATOM 133 CD1 LEU A 61 -16.977 13.270 2.863 1.00 3.11 C ATOM 134 CD2 LEU A 61 -14.903 12.755 1.568 1.00 32.03 C ATOM 0 H LEU A 61 -13.788 15.450 4.139 1.00 13.25 H new ATOM 0 HA LEU A 61 -13.500 15.132 1.270 1.00 53.24 H new ATOM 0 HB2 LEU A 61 -15.908 15.698 3.037 1.00 53.02 H new ATOM 0 HB3 LEU A 61 -15.963 15.266 1.340 1.00 53.02 H new ATOM 0 HG LEU A 61 -14.976 13.469 3.573 1.00 70.42 H new ATOM 0 HD11 LEU A 61 -17.050 12.217 3.133 1.00 3.11 H new ATOM 0 HD12 LEU A 61 -17.389 13.880 3.666 1.00 3.11 H new ATOM 0 HD13 LEU A 61 -17.539 13.449 1.946 1.00 3.11 H new ATOM 0 HD21 LEU A 61 -14.994 11.708 1.857 1.00 32.03 H new ATOM 0 HD22 LEU A 61 -15.421 12.917 0.623 1.00 32.03 H new ATOM 0 HD23 LEU A 61 -13.849 13.009 1.452 1.00 32.03 H new ATOM 146 N PRO A 62 -14.339 17.457 0.449 1.00 10.33 N ATOM 147 CA PRO A 62 -14.519 18.818 0.021 1.00 25.05 C ATOM 148 C PRO A 62 -15.782 19.408 0.625 1.00 72.33 C ATOM 149 O PRO A 62 -16.704 18.675 1.051 1.00 4.22 O ATOM 150 CB PRO A 62 -14.622 18.726 -1.498 1.00 2.14 C ATOM 151 CG PRO A 62 -14.993 17.324 -1.782 1.00 22.33 C ATOM 152 CD PRO A 62 -14.461 16.508 -0.656 1.00 72.55 C ATOM 0 HA PRO A 62 -13.704 19.469 0.338 1.00 25.05 H new ATOM 0 HB2 PRO A 62 -15.372 19.417 -1.883 1.00 2.14 H new ATOM 0 HB3 PRO A 62 -13.676 18.986 -1.972 1.00 2.14 H new ATOM 0 HG2 PRO A 62 -16.075 17.218 -1.861 1.00 22.33 H new ATOM 0 HG3 PRO A 62 -14.571 16.996 -2.732 1.00 22.33 H new ATOM 0 HD2 PRO A 62 -15.135 15.689 -0.405 1.00 72.55 H new ATOM 0 HD3 PRO A 62 -13.498 16.063 -0.907 1.00 72.55 H new ATOM 160 N LEU A 63 -15.848 20.698 0.630 1.00 65.23 N ATOM 161 CA LEU A 63 -16.921 21.412 1.274 1.00 2.45 C ATOM 162 C LEU A 63 -18.266 21.128 0.659 1.00 60.53 C ATOM 163 O LEU A 63 -19.231 20.973 1.367 1.00 14.24 O ATOM 164 CB LEU A 63 -16.646 22.917 1.384 1.00 12.13 C ATOM 165 CG LEU A 63 -15.703 23.367 2.523 1.00 1.45 C ATOM 166 CD1 LEU A 63 -16.231 22.901 3.873 1.00 21.41 C ATOM 167 CD2 LEU A 63 -14.274 22.896 2.314 1.00 45.21 C ATOM 0 H LEU A 63 -15.156 21.300 0.185 1.00 65.23 H new ATOM 0 HA LEU A 63 -16.961 21.026 2.293 1.00 2.45 H new ATOM 0 HB2 LEU A 63 -16.224 23.256 0.438 1.00 12.13 H new ATOM 0 HB3 LEU A 63 -17.600 23.429 1.509 1.00 12.13 H new ATOM 0 HG LEU A 63 -15.684 24.457 2.508 1.00 1.45 H new ATOM 0 HD11 LEU A 63 -15.553 23.228 4.661 1.00 21.41 H new ATOM 0 HD12 LEU A 63 -17.219 23.328 4.044 1.00 21.41 H new ATOM 0 HD13 LEU A 63 -16.299 21.813 3.881 1.00 21.41 H new ATOM 0 HD21 LEU A 63 -13.653 23.239 3.142 1.00 45.21 H new ATOM 0 HD22 LEU A 63 -14.252 21.807 2.271 1.00 45.21 H new ATOM 0 HD23 LEU A 63 -13.890 23.304 1.379 1.00 45.21 H new ATOM 179 N TRP A 64 -18.313 20.968 -0.639 1.00 10.30 N ATOM 180 CA TRP A 64 -19.577 20.687 -1.335 1.00 51.52 C ATOM 181 C TRP A 64 -20.144 19.308 -0.969 1.00 1.13 C ATOM 182 O TRP A 64 -21.302 19.022 -1.242 1.00 75.01 O ATOM 183 CB TRP A 64 -19.412 20.846 -2.851 1.00 3.45 C ATOM 184 CG TRP A 64 -18.348 19.969 -3.457 1.00 43.11 C ATOM 185 CD1 TRP A 64 -17.058 20.311 -3.734 1.00 62.24 C ATOM 186 CD2 TRP A 64 -18.492 18.603 -3.861 1.00 40.01 C ATOM 187 NE1 TRP A 64 -16.402 19.243 -4.296 1.00 25.35 N ATOM 188 CE2 TRP A 64 -17.261 18.183 -4.378 1.00 3.10 C ATOM 189 CE3 TRP A 64 -19.548 17.703 -3.829 1.00 10.45 C ATOM 190 CZ2 TRP A 64 -17.059 16.894 -4.865 1.00 35.34 C ATOM 191 CZ3 TRP A 64 -19.352 16.432 -4.311 1.00 54.44 C ATOM 192 CH2 TRP A 64 -18.116 16.034 -4.822 1.00 13.25 C ATOM 0 H TRP A 64 -17.498 21.025 -1.250 1.00 10.30 H new ATOM 0 HA TRP A 64 -20.307 21.423 -0.997 1.00 51.52 H new ATOM 0 HB2 TRP A 64 -20.365 20.626 -3.333 1.00 3.45 H new ATOM 0 HB3 TRP A 64 -19.176 21.887 -3.071 1.00 3.45 H new ATOM 0 HD1 TRP A 64 -16.617 21.278 -3.540 1.00 62.24 H new ATOM 0 HE1 TRP A 64 -15.429 19.241 -4.603 1.00 25.35 H new ATOM 0 HE3 TRP A 64 -20.508 17.997 -3.432 1.00 10.45 H new ATOM 0 HZ2 TRP A 64 -16.102 16.588 -5.261 1.00 35.34 H new ATOM 0 HZ3 TRP A 64 -20.170 15.727 -4.294 1.00 54.44 H new ATOM 0 HH2 TRP A 64 -17.994 15.026 -5.190 1.00 13.25 H new ATOM 203 N LYS A 65 -19.318 18.446 -0.400 1.00 31.50 N ATOM 204 CA LYS A 65 -19.812 17.202 0.124 1.00 50.35 C ATOM 205 C LYS A 65 -20.401 17.462 1.480 1.00 50.43 C ATOM 206 O LYS A 65 -21.546 17.182 1.726 1.00 53.01 O ATOM 207 CB LYS A 65 -18.721 16.152 0.210 1.00 4.41 C ATOM 208 CG LYS A 65 -18.348 15.565 -1.129 1.00 30.43 C ATOM 209 CD LYS A 65 -17.326 14.493 -0.944 1.00 12.40 C ATOM 210 CE LYS A 65 -16.973 13.759 -2.237 1.00 51.41 C ATOM 211 NZ LYS A 65 -18.010 12.790 -2.650 1.00 21.45 N1+ ATOM 0 H LYS A 65 -18.314 18.590 -0.294 1.00 31.50 H new ATOM 0 HA LYS A 65 -20.572 16.809 -0.551 1.00 50.35 H new ATOM 0 HB2 LYS A 65 -17.835 16.596 0.664 1.00 4.41 H new ATOM 0 HB3 LYS A 65 -19.050 15.350 0.871 1.00 4.41 H new ATOM 0 HG2 LYS A 65 -19.233 15.156 -1.616 1.00 30.43 H new ATOM 0 HG3 LYS A 65 -17.956 16.345 -1.782 1.00 30.43 H new ATOM 0 HD2 LYS A 65 -16.420 14.933 -0.526 1.00 12.40 H new ATOM 0 HD3 LYS A 65 -17.695 13.772 -0.215 1.00 12.40 H new ATOM 0 HE2 LYS A 65 -16.826 14.488 -3.034 1.00 51.41 H new ATOM 0 HE3 LYS A 65 -16.026 13.236 -2.105 1.00 51.41 H new ATOM 0 HZ1 LYS A 65 -17.717 12.323 -3.532 1.00 21.45 H new ATOM 0 HZ2 LYS A 65 -18.134 12.076 -1.904 1.00 21.45 H new ATOM 0 HZ3 LYS A 65 -18.909 13.289 -2.805 1.00 21.45 H new ATOM 225 N GLN A 66 -19.632 18.133 2.300 1.00 13.00 N ATOM 226 CA GLN A 66 -20.003 18.429 3.693 1.00 43.42 C ATOM 227 C GLN A 66 -21.222 19.360 3.816 1.00 41.42 C ATOM 228 O GLN A 66 -22.021 19.237 4.744 1.00 43.51 O ATOM 229 CB GLN A 66 -18.814 19.001 4.456 1.00 40.13 C ATOM 230 CG GLN A 66 -17.743 17.979 4.786 1.00 15.04 C ATOM 231 CD GLN A 66 -16.593 18.590 5.541 1.00 22.13 C ATOM 232 OE1 GLN A 66 -16.626 18.695 6.764 1.00 41.12 O ATOM 233 NE2 GLN A 66 -15.545 18.920 4.842 1.00 42.13 N ATOM 0 H GLN A 66 -18.719 18.500 2.033 1.00 13.00 H new ATOM 0 HA GLN A 66 -20.296 17.479 4.139 1.00 43.42 H new ATOM 0 HB2 GLN A 66 -18.368 19.802 3.866 1.00 40.13 H new ATOM 0 HB3 GLN A 66 -19.172 19.449 5.383 1.00 40.13 H new ATOM 0 HG2 GLN A 66 -18.179 17.175 5.379 1.00 15.04 H new ATOM 0 HG3 GLN A 66 -17.374 17.530 3.864 1.00 15.04 H new ATOM 0 HE21 GLN A 66 -15.556 18.818 3.827 1.00 42.13 H new ATOM 0 HE22 GLN A 66 -14.713 19.280 5.309 1.00 42.13 H new ATOM 242 N GLN A 67 -21.348 20.284 2.893 1.00 61.40 N ATOM 243 CA GLN A 67 -22.472 21.228 2.862 1.00 63.11 C ATOM 244 C GLN A 67 -23.746 20.534 2.428 1.00 23.10 C ATOM 245 O GLN A 67 -24.850 20.946 2.770 1.00 25.44 O ATOM 246 CB GLN A 67 -22.182 22.351 1.862 1.00 34.20 C ATOM 247 CG GLN A 67 -21.025 23.249 2.233 1.00 60.34 C ATOM 248 CD GLN A 67 -20.681 24.245 1.150 1.00 42.41 C ATOM 249 OE1 GLN A 67 -19.451 24.666 1.117 1.00 55.23 O flip ATOM 250 NE2 GLN A 67 -21.531 24.651 0.374 1.00 43.30 N flip ATOM 0 H GLN A 67 -20.679 20.414 2.134 1.00 61.40 H new ATOM 0 HA GLN A 67 -22.596 21.631 3.867 1.00 63.11 H new ATOM 0 HB2 GLN A 67 -21.980 21.907 0.887 1.00 34.20 H new ATOM 0 HB3 GLN A 67 -23.078 22.963 1.754 1.00 34.20 H new ATOM 0 HG2 GLN A 67 -21.269 23.786 3.149 1.00 60.34 H new ATOM 0 HG3 GLN A 67 -20.150 22.635 2.446 1.00 60.34 H new ATOM 0 HE21 GLN A 67 -22.486 24.296 0.432 1.00 43.30 H new ATOM 0 HE22 GLN A 67 -21.287 25.345 -0.332 1.00 43.30 H new ATOM 259 N ASN A 68 -23.576 19.469 1.705 1.00 65.03 N ATOM 260 CA ASN A 68 -24.683 18.800 1.062 1.00 63.25 C ATOM 261 C ASN A 68 -25.040 17.491 1.763 1.00 74.44 C ATOM 262 O ASN A 68 -26.109 16.910 1.553 1.00 51.45 O ATOM 263 CB ASN A 68 -24.329 18.651 -0.415 1.00 53.03 C ATOM 264 CG ASN A 68 -25.359 18.004 -1.298 1.00 53.40 C ATOM 265 OD1 ASN A 68 -26.560 18.030 -1.033 1.00 34.12 O ATOM 266 ND2 ASN A 68 -24.894 17.518 -2.406 1.00 74.51 N ATOM 0 H ASN A 68 -22.669 19.033 1.540 1.00 65.03 H new ATOM 0 HA ASN A 68 -25.598 19.388 1.138 1.00 63.25 H new ATOM 0 HB2 ASN A 68 -24.114 19.642 -0.814 1.00 53.03 H new ATOM 0 HB3 ASN A 68 -23.408 18.072 -0.487 1.00 53.03 H new ATOM 0 HD21 ASN A 68 -25.533 17.135 -3.103 1.00 74.51 H new ATOM 0 HD22 ASN A 68 -23.889 17.518 -2.581 1.00 74.51 H new ATOM 273 N LEU A 69 -24.176 17.070 2.615 1.00 11.03 N ATOM 274 CA LEU A 69 -24.395 15.893 3.439 1.00 12.52 C ATOM 275 C LEU A 69 -24.981 16.328 4.760 1.00 53.43 C ATOM 276 O LEU A 69 -24.894 17.513 5.120 1.00 41.21 O ATOM 277 CB LEU A 69 -23.097 15.096 3.664 1.00 44.42 C ATOM 278 CG LEU A 69 -22.520 14.368 2.440 1.00 53.20 C ATOM 279 CD1 LEU A 69 -21.201 13.702 2.789 1.00 51.33 C ATOM 280 CD2 LEU A 69 -23.507 13.336 1.917 1.00 60.12 C ATOM 0 H LEU A 69 -23.278 17.526 2.776 1.00 11.03 H new ATOM 0 HA LEU A 69 -25.087 15.230 2.920 1.00 12.52 H new ATOM 0 HB2 LEU A 69 -22.338 15.780 4.044 1.00 44.42 H new ATOM 0 HB3 LEU A 69 -23.280 14.358 4.445 1.00 44.42 H new ATOM 0 HG LEU A 69 -22.341 15.106 1.658 1.00 53.20 H new ATOM 0 HD11 LEU A 69 -20.807 13.191 1.910 1.00 51.33 H new ATOM 0 HD12 LEU A 69 -20.488 14.457 3.119 1.00 51.33 H new ATOM 0 HD13 LEU A 69 -21.359 12.978 3.589 1.00 51.33 H new ATOM 0 HD21 LEU A 69 -23.080 12.831 1.050 1.00 60.12 H new ATOM 0 HD22 LEU A 69 -23.716 12.604 2.697 1.00 60.12 H new ATOM 0 HD23 LEU A 69 -24.433 13.832 1.628 1.00 60.12 H new ATOM 292 N LYS A 70 -25.556 15.399 5.485 1.00 22.44 N ATOM 293 CA LYS A 70 -26.223 15.719 6.722 1.00 15.14 C ATOM 294 C LYS A 70 -25.249 15.674 7.868 1.00 44.55 C ATOM 295 O LYS A 70 -24.593 14.661 8.097 1.00 43.32 O ATOM 296 CB LYS A 70 -27.416 14.781 6.974 1.00 34.34 C ATOM 297 CG LYS A 70 -28.486 14.833 5.883 1.00 23.53 C ATOM 298 CD LYS A 70 -29.044 16.247 5.700 1.00 51.42 C ATOM 299 CE LYS A 70 -29.818 16.737 6.923 1.00 0.35 C ATOM 300 NZ LYS A 70 -31.060 15.966 7.149 1.00 40.31 N1+ ATOM 0 H LYS A 70 -25.575 14.410 5.237 1.00 22.44 H new ATOM 0 HA LYS A 70 -26.617 16.732 6.643 1.00 15.14 H new ATOM 0 HB2 LYS A 70 -27.049 13.758 7.061 1.00 34.34 H new ATOM 0 HB3 LYS A 70 -27.873 15.039 7.930 1.00 34.34 H new ATOM 0 HG2 LYS A 70 -28.062 14.485 4.941 1.00 23.53 H new ATOM 0 HG3 LYS A 70 -29.298 14.152 6.138 1.00 23.53 H new ATOM 0 HD2 LYS A 70 -28.223 16.934 5.495 1.00 51.42 H new ATOM 0 HD3 LYS A 70 -29.699 16.265 4.829 1.00 51.42 H new ATOM 0 HE2 LYS A 70 -29.182 16.664 7.805 1.00 0.35 H new ATOM 0 HE3 LYS A 70 -30.066 17.791 6.795 1.00 0.35 H new ATOM 0 HZ1 LYS A 70 -31.617 16.418 7.902 1.00 40.31 H new ATOM 0 HZ2 LYS A 70 -31.619 15.943 6.272 1.00 40.31 H new ATOM 0 HZ3 LYS A 70 -30.819 14.995 7.432 1.00 40.31 H new ATOM 314 N LYS A 71 -25.133 16.770 8.549 1.00 71.24 N ATOM 315 CA LYS A 71 -24.241 16.901 9.673 1.00 64.23 C ATOM 316 C LYS A 71 -25.029 16.960 10.952 1.00 44.30 C ATOM 317 O LYS A 71 -26.155 17.466 10.973 1.00 74.20 O ATOM 318 CB LYS A 71 -23.434 18.182 9.533 1.00 45.11 C ATOM 319 CG LYS A 71 -22.556 18.214 8.307 1.00 45.32 C ATOM 320 CD LYS A 71 -21.920 19.573 8.105 1.00 31.21 C ATOM 321 CE LYS A 71 -22.961 20.637 7.784 1.00 54.32 C ATOM 322 NZ LYS A 71 -23.765 20.289 6.584 1.00 53.24 N1+ ATOM 0 H LYS A 71 -25.662 17.617 8.341 1.00 71.24 H new ATOM 0 HA LYS A 71 -23.574 16.039 9.696 1.00 64.23 H new ATOM 0 HB2 LYS A 71 -24.118 19.030 9.502 1.00 45.11 H new ATOM 0 HB3 LYS A 71 -22.811 18.307 10.419 1.00 45.11 H new ATOM 0 HG2 LYS A 71 -21.776 17.458 8.399 1.00 45.32 H new ATOM 0 HG3 LYS A 71 -23.148 17.956 7.429 1.00 45.32 H new ATOM 0 HD2 LYS A 71 -21.374 19.857 9.005 1.00 31.21 H new ATOM 0 HD3 LYS A 71 -21.193 19.518 7.295 1.00 31.21 H new ATOM 0 HE2 LYS A 71 -23.624 20.764 8.640 1.00 54.32 H new ATOM 0 HE3 LYS A 71 -22.463 21.593 7.621 1.00 54.32 H new ATOM 0 HZ1 LYS A 71 -24.054 21.160 6.095 1.00 53.24 H new ATOM 0 HZ2 LYS A 71 -23.194 19.704 5.941 1.00 53.24 H new ATOM 0 HZ3 LYS A 71 -24.611 19.759 6.875 1.00 53.24 H new ATOM 336 N GLU A 72 -24.441 16.475 12.006 1.00 63.42 N ATOM 337 CA GLU A 72 -25.047 16.511 13.303 1.00 23.51 C ATOM 338 C GLU A 72 -24.782 17.894 13.853 1.00 73.04 C ATOM 339 O GLU A 72 -25.702 18.656 14.184 1.00 20.35 O ATOM 340 CB GLU A 72 -24.391 15.490 14.213 1.00 2.03 C ATOM 341 CG GLU A 72 -24.230 14.113 13.612 1.00 31.33 C ATOM 342 CD GLU A 72 -23.561 13.181 14.565 1.00 23.33 C ATOM 343 OE1 GLU A 72 -22.418 13.458 14.992 1.00 40.10 O1- ATOM 344 OE2 GLU A 72 -24.182 12.173 14.957 1.00 3.53 O ATOM 0 H GLU A 72 -23.519 16.039 11.989 1.00 63.42 H new ATOM 0 HA GLU A 72 -26.112 16.287 13.243 1.00 23.51 H new ATOM 0 HB2 GLU A 72 -23.408 15.861 14.503 1.00 2.03 H new ATOM 0 HB3 GLU A 72 -24.981 15.406 15.125 1.00 2.03 H new ATOM 0 HG2 GLU A 72 -25.208 13.717 13.338 1.00 31.33 H new ATOM 0 HG3 GLU A 72 -23.645 14.180 12.695 1.00 31.33 H new ATOM 351 N LYS A 73 -23.508 18.219 13.882 1.00 31.01 N ATOM 352 CA LYS A 73 -23.033 19.502 14.290 1.00 44.14 C ATOM 353 C LYS A 73 -22.840 20.341 13.048 1.00 1.21 C ATOM 354 O LYS A 73 -21.978 20.042 12.203 1.00 42.10 O ATOM 355 CB LYS A 73 -21.707 19.367 15.078 1.00 52.13 C ATOM 356 CG LYS A 73 -20.992 20.692 15.374 1.00 14.43 C ATOM 357 CD LYS A 73 -21.855 21.659 16.169 1.00 24.12 C ATOM 358 CE LYS A 73 -21.187 23.026 16.297 1.00 22.40 C ATOM 359 NZ LYS A 73 -19.910 22.978 17.051 1.00 53.21 N1+ ATOM 0 H LYS A 73 -22.764 17.575 13.614 1.00 31.01 H new ATOM 0 HA LYS A 73 -23.755 19.979 14.953 1.00 44.14 H new ATOM 0 HB2 LYS A 73 -21.913 18.863 16.023 1.00 52.13 H new ATOM 0 HB3 LYS A 73 -21.031 18.724 14.515 1.00 52.13 H new ATOM 0 HG2 LYS A 73 -20.075 20.490 15.928 1.00 14.43 H new ATOM 0 HG3 LYS A 73 -20.700 21.160 14.434 1.00 14.43 H new ATOM 0 HD2 LYS A 73 -22.824 21.770 15.681 1.00 24.12 H new ATOM 0 HD3 LYS A 73 -22.043 21.250 17.162 1.00 24.12 H new ATOM 0 HE2 LYS A 73 -21.000 23.428 15.301 1.00 22.40 H new ATOM 0 HE3 LYS A 73 -21.871 23.714 16.795 1.00 22.40 H new ATOM 0 HZ1 LYS A 73 -19.529 23.941 17.150 1.00 53.21 H new ATOM 0 HZ2 LYS A 73 -20.079 22.574 17.994 1.00 53.21 H new ATOM 0 HZ3 LYS A 73 -19.226 22.386 16.538 1.00 53.21 H new ATOM 373 N GLY A 74 -23.643 21.343 12.913 1.00 22.42 N ATOM 374 CA GLY A 74 -23.555 22.195 11.774 1.00 71.40 C ATOM 375 C GLY A 74 -23.878 23.604 12.133 1.00 43.43 C ATOM 376 O GLY A 74 -24.401 23.875 13.229 1.00 32.25 O ATOM 0 H GLY A 74 -24.372 21.593 13.581 1.00 22.42 H new ATOM 0 HA2 GLY A 74 -22.550 22.144 11.355 1.00 71.40 H new ATOM 0 HA3 GLY A 74 -24.241 21.847 11.002 1.00 71.40 H new ATOM 380 N LEU A 75 -23.558 24.500 11.259 1.00 22.52 N ATOM 381 CA LEU A 75 -23.846 25.889 11.463 1.00 12.10 C ATOM 382 C LEU A 75 -25.253 26.180 10.982 1.00 3.20 C ATOM 383 O LEU A 75 -25.885 25.328 10.330 1.00 23.02 O ATOM 384 CB LEU A 75 -22.808 26.768 10.759 1.00 35.00 C ATOM 385 CG LEU A 75 -21.361 26.624 11.260 1.00 12.02 C ATOM 386 CD1 LEU A 75 -20.430 27.524 10.476 1.00 11.24 C ATOM 387 CD2 LEU A 75 -21.264 26.943 12.743 1.00 64.21 C ATOM 0 H LEU A 75 -23.087 24.293 10.378 1.00 22.52 H new ATOM 0 HA LEU A 75 -23.788 26.124 12.526 1.00 12.10 H new ATOM 0 HB2 LEU A 75 -22.828 26.539 9.693 1.00 35.00 H new ATOM 0 HB3 LEU A 75 -23.108 27.810 10.867 1.00 35.00 H new ATOM 0 HG LEU A 75 -21.059 25.588 11.108 1.00 12.02 H new ATOM 0 HD11 LEU A 75 -19.412 27.406 10.847 1.00 11.24 H new ATOM 0 HD12 LEU A 75 -20.465 27.253 9.421 1.00 11.24 H new ATOM 0 HD13 LEU A 75 -20.742 28.562 10.595 1.00 11.24 H new ATOM 0 HD21 LEU A 75 -20.231 26.834 13.072 1.00 64.21 H new ATOM 0 HD22 LEU A 75 -21.594 27.967 12.917 1.00 64.21 H new ATOM 0 HD23 LEU A 75 -21.898 26.257 13.305 1.00 64.21 H new ATOM 399 N PHE A 76 -25.754 27.333 11.301 1.00 43.10 N ATOM 400 CA PHE A 76 -27.107 27.666 10.970 1.00 75.32 C ATOM 401 C PHE A 76 -27.137 28.716 9.879 1.00 11.51 C ATOM 402 O PHE A 76 -27.152 29.925 10.148 1.00 40.14 O ATOM 403 CB PHE A 76 -27.845 28.141 12.221 1.00 12.25 C ATOM 404 CG PHE A 76 -27.744 27.164 13.364 1.00 13.42 C ATOM 405 CD1 PHE A 76 -28.410 25.954 13.320 1.00 52.20 C ATOM 406 CD2 PHE A 76 -26.976 27.458 14.478 1.00 20.04 C ATOM 407 CE1 PHE A 76 -28.312 25.057 14.363 1.00 74.53 C ATOM 408 CE2 PHE A 76 -26.877 26.564 15.525 1.00 52.11 C ATOM 409 CZ PHE A 76 -27.546 25.362 15.468 1.00 63.55 C ATOM 0 H PHE A 76 -25.243 28.065 11.794 1.00 43.10 H new ATOM 0 HA PHE A 76 -27.615 26.779 10.591 1.00 75.32 H new ATOM 0 HB2 PHE A 76 -27.439 29.103 12.534 1.00 12.25 H new ATOM 0 HB3 PHE A 76 -28.895 28.302 11.979 1.00 12.25 H new ATOM 0 HD1 PHE A 76 -29.014 25.708 12.459 1.00 52.20 H new ATOM 0 HD2 PHE A 76 -26.448 28.399 14.528 1.00 20.04 H new ATOM 0 HE1 PHE A 76 -28.836 24.114 14.314 1.00 74.53 H new ATOM 0 HE2 PHE A 76 -26.275 26.807 16.388 1.00 52.11 H new ATOM 0 HZ PHE A 76 -27.471 24.661 16.286 1.00 63.55 H new HETATM 419 N NH2 A 77 -27.119 28.273 8.651 1.00 12.14 N TER 422 NH2 A 77