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 164:sc= -0.0522 (180deg=-0.407) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0994 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.0158 X(o=-0.016,f=-0.011) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 1.13 K(o=1.1,f=-0.66) USER MOD Single : A 67 GLN : amide:sc= -0.066 K(o=-0.066,f=-0.75) USER MOD Single : A 68 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 70 LYS NZ :NH3+ 171:sc=-0.00491 (180deg=-0.115) USER MOD Single : A 71 LYS NZ :NH3+ -131:sc= 0.0848 (180deg=-0.258) USER MOD Single : A 73 LYS NZ :NH3+ 173:sc= -0.0124 (180deg=-0.0832) USER MOD ----------------------------------------------------------------- HETATM 1 CH3 ACE A 52 -2.548 14.303 4.353 1.00 3.31 C HETATM 2 C ACE A 52 -2.647 12.826 4.121 1.00 32.44 C HETATM 3 O ACE A 52 -2.439 12.340 3.000 1.00 54.33 O HETATM 0 H1 ACE A 52 -3.508 14.681 4.705 1.00 3.31 H new HETATM 0 H2 ACE A 52 -1.782 14.503 5.102 1.00 3.31 H new HETATM 0 H3 ACE A 52 -2.282 14.801 3.421 1.00 3.31 H new ATOM 7 N MET A 53 -2.939 12.095 5.170 1.00 14.55 N ATOM 8 CA MET A 53 -3.085 10.655 5.089 1.00 54.44 C ATOM 9 C MET A 53 -4.369 10.310 4.345 1.00 44.35 C ATOM 10 O MET A 53 -5.387 10.988 4.501 1.00 24.24 O ATOM 11 CB MET A 53 -3.095 10.035 6.499 1.00 33.00 C ATOM 12 CG MET A 53 -3.189 8.516 6.517 1.00 44.10 C ATOM 13 SD MET A 53 -1.809 7.724 5.660 1.00 14.14 S ATOM 14 CE MET A 53 -0.423 8.223 6.694 1.00 21.43 C ATOM 0 H MET A 53 -3.083 12.478 6.104 1.00 14.55 H new ATOM 0 HA MET A 53 -2.237 10.242 4.542 1.00 54.44 H new ATOM 0 HB2 MET A 53 -2.188 10.337 7.022 1.00 33.00 H new ATOM 0 HB3 MET A 53 -3.936 10.446 7.057 1.00 33.00 H new ATOM 0 HG2 MET A 53 -3.217 8.170 7.550 1.00 44.10 H new ATOM 0 HG3 MET A 53 -4.125 8.208 6.052 1.00 44.10 H new ATOM 0 HE1 MET A 53 0.441 7.596 6.472 1.00 21.43 H new ATOM 0 HE2 MET A 53 -0.176 9.266 6.493 1.00 21.43 H new ATOM 0 HE3 MET A 53 -0.693 8.110 7.744 1.00 21.43 H new ATOM 24 N THR A 54 -4.318 9.291 3.542 1.00 75.02 N ATOM 25 CA THR A 54 -5.447 8.864 2.789 1.00 70.14 C ATOM 26 C THR A 54 -6.362 7.931 3.600 1.00 50.02 C ATOM 27 O THR A 54 -5.964 6.832 3.996 1.00 73.35 O ATOM 28 CB THR A 54 -4.978 8.205 1.489 1.00 61.12 C ATOM 29 OG1 THR A 54 -3.775 7.439 1.749 1.00 14.35 O ATOM 30 CG2 THR A 54 -4.700 9.253 0.429 1.00 21.40 C ATOM 0 H THR A 54 -3.480 8.729 3.393 1.00 75.02 H new ATOM 0 HA THR A 54 -6.047 9.740 2.542 1.00 70.14 H new ATOM 0 HB THR A 54 -5.764 7.545 1.123 1.00 61.12 H new ATOM 0 HG1 THR A 54 -3.472 7.014 0.920 1.00 14.35 H new ATOM 0 HG21 THR A 54 -4.368 8.765 -0.487 1.00 21.40 H new ATOM 0 HG22 THR A 54 -5.610 9.819 0.229 1.00 21.40 H new ATOM 0 HG23 THR A 54 -3.922 9.930 0.782 1.00 21.40 H new ATOM 38 N ARG A 55 -7.561 8.402 3.863 1.00 21.54 N ATOM 39 CA ARG A 55 -8.606 7.665 4.572 1.00 71.23 C ATOM 40 C ARG A 55 -9.903 8.401 4.342 1.00 74.13 C ATOM 41 O ARG A 55 -9.884 9.615 4.099 1.00 64.42 O ATOM 42 CB ARG A 55 -8.354 7.514 6.109 1.00 73.32 C ATOM 43 CG ARG A 55 -8.397 8.809 6.934 1.00 13.45 C ATOM 44 CD ARG A 55 -7.148 9.640 6.759 1.00 70.31 C ATOM 45 NE ARG A 55 -7.238 10.937 7.433 1.00 41.04 N ATOM 46 CZ ARG A 55 -6.530 11.294 8.507 1.00 42.43 C ATOM 47 NH1 ARG A 55 -5.780 10.394 9.152 1.00 23.01 N1+ ATOM 48 NH2 ARG A 55 -6.601 12.546 8.953 1.00 50.11 N ATOM 0 H ARG A 55 -7.854 9.338 3.584 1.00 21.54 H new ATOM 0 HA ARG A 55 -8.624 6.648 4.180 1.00 71.23 H new ATOM 0 HB2 ARG A 55 -9.097 6.826 6.512 1.00 73.32 H new ATOM 0 HB3 ARG A 55 -7.379 7.049 6.252 1.00 73.32 H new ATOM 0 HG2 ARG A 55 -9.266 9.397 6.639 1.00 13.45 H new ATOM 0 HG3 ARG A 55 -8.522 8.562 7.988 1.00 13.45 H new ATOM 0 HD2 ARG A 55 -6.292 9.090 7.150 1.00 70.31 H new ATOM 0 HD3 ARG A 55 -6.967 9.798 5.696 1.00 70.31 H new ATOM 0 HE ARG A 55 -7.892 11.621 7.052 1.00 41.04 H new ATOM 0 HH11 ARG A 55 -5.747 9.429 8.824 1.00 23.01 H new ATOM 0 HH12 ARG A 55 -5.241 10.673 9.972 1.00 23.01 H new ATOM 0 HH21 ARG A 55 -7.193 13.225 8.475 1.00 50.11 H new ATOM 0 HH22 ARG A 55 -6.063 12.827 9.773 1.00 50.11 H new ATOM 62 N SER A 56 -11.002 7.720 4.412 1.00 2.12 N ATOM 63 CA SER A 56 -12.247 8.350 4.160 1.00 40.11 C ATOM 64 C SER A 56 -12.805 8.906 5.466 1.00 23.42 C ATOM 65 O SER A 56 -13.162 8.157 6.388 1.00 51.44 O ATOM 66 CB SER A 56 -13.226 7.382 3.487 1.00 54.23 C ATOM 67 OG SER A 56 -14.349 8.078 2.942 1.00 22.10 O ATOM 0 H SER A 56 -11.057 6.728 4.642 1.00 2.12 H new ATOM 0 HA SER A 56 -12.100 9.179 3.467 1.00 40.11 H new ATOM 0 HB2 SER A 56 -12.714 6.835 2.695 1.00 54.23 H new ATOM 0 HB3 SER A 56 -13.569 6.645 4.213 1.00 54.23 H new ATOM 0 HG SER A 56 -14.957 7.437 2.517 1.00 22.10 H new ATOM 73 N ALA A 57 -12.830 10.205 5.551 1.00 4.22 N ATOM 74 CA ALA A 57 -13.317 10.908 6.707 1.00 62.11 C ATOM 75 C ALA A 57 -14.104 12.098 6.241 1.00 53.41 C ATOM 76 O ALA A 57 -13.854 12.603 5.142 1.00 2.42 O ATOM 77 CB ALA A 57 -12.162 11.357 7.593 1.00 71.11 C ATOM 0 H ALA A 57 -12.506 10.819 4.804 1.00 4.22 H new ATOM 0 HA ALA A 57 -13.951 10.245 7.297 1.00 62.11 H new ATOM 0 HB1 ALA A 57 -12.554 11.887 8.461 1.00 71.11 H new ATOM 0 HB2 ALA A 57 -11.597 10.485 7.924 1.00 71.11 H new ATOM 0 HB3 ALA A 57 -11.507 12.021 7.028 1.00 71.11 H new ATOM 83 N PHE A 58 -15.017 12.554 7.058 1.00 34.40 N ATOM 84 CA PHE A 58 -15.885 13.675 6.730 1.00 1.04 C ATOM 85 C PHE A 58 -15.069 14.959 6.544 1.00 2.12 C ATOM 86 O PHE A 58 -15.284 15.710 5.594 1.00 52.15 O ATOM 87 CB PHE A 58 -16.950 13.851 7.823 1.00 30.20 C ATOM 88 CG PHE A 58 -17.942 14.943 7.545 1.00 14.41 C ATOM 89 CD1 PHE A 58 -19.062 14.693 6.774 1.00 40.23 C ATOM 90 CD2 PHE A 58 -17.750 16.217 8.054 1.00 21.31 C ATOM 91 CE1 PHE A 58 -19.973 15.693 6.510 1.00 64.31 C ATOM 92 CE2 PHE A 58 -18.655 17.221 7.792 1.00 63.24 C ATOM 93 CZ PHE A 58 -19.771 16.958 7.021 1.00 20.45 C ATOM 0 H PHE A 58 -15.188 12.159 7.983 1.00 34.40 H new ATOM 0 HA PHE A 58 -16.389 13.464 5.787 1.00 1.04 H new ATOM 0 HB2 PHE A 58 -17.487 12.910 7.946 1.00 30.20 H new ATOM 0 HB3 PHE A 58 -16.452 14.060 8.770 1.00 30.20 H new ATOM 0 HD1 PHE A 58 -19.225 13.703 6.374 1.00 40.23 H new ATOM 0 HD2 PHE A 58 -16.882 16.425 8.662 1.00 21.31 H new ATOM 0 HE1 PHE A 58 -20.843 15.486 5.904 1.00 64.31 H new ATOM 0 HE2 PHE A 58 -18.493 18.212 8.188 1.00 63.24 H new ATOM 0 HZ PHE A 58 -20.485 17.743 6.819 1.00 20.45 H new ATOM 103 N ALA A 59 -14.099 15.173 7.424 1.00 52.40 N ATOM 104 CA ALA A 59 -13.224 16.350 7.360 1.00 3.34 C ATOM 105 C ALA A 59 -12.288 16.269 6.158 1.00 52.53 C ATOM 106 O ALA A 59 -11.687 17.256 5.749 1.00 65.13 O ATOM 107 CB ALA A 59 -12.419 16.476 8.640 1.00 42.43 C ATOM 0 H ALA A 59 -13.893 14.544 8.200 1.00 52.40 H new ATOM 0 HA ALA A 59 -13.852 17.234 7.246 1.00 3.34 H new ATOM 0 HB1 ALA A 59 -11.774 17.353 8.580 1.00 42.43 H new ATOM 0 HB2 ALA A 59 -13.097 16.582 9.487 1.00 42.43 H new ATOM 0 HB3 ALA A 59 -11.807 15.584 8.774 1.00 42.43 H new ATOM 113 N ASN A 60 -12.188 15.087 5.596 1.00 52.43 N ATOM 114 CA ASN A 60 -11.336 14.829 4.446 1.00 71.13 C ATOM 115 C ASN A 60 -12.104 15.110 3.152 1.00 24.11 C ATOM 116 O ASN A 60 -11.518 15.296 2.083 1.00 34.23 O ATOM 117 CB ASN A 60 -10.843 13.368 4.489 1.00 1.24 C ATOM 118 CG ASN A 60 -9.985 12.976 3.339 1.00 45.31 C ATOM 119 OD1 ASN A 60 -8.764 13.174 3.319 1.00 13.42 O ATOM 120 ND2 ASN A 60 -10.616 12.333 2.430 1.00 23.41 N ATOM 0 H ASN A 60 -12.698 14.266 5.923 1.00 52.43 H new ATOM 0 HA ASN A 60 -10.470 15.490 4.476 1.00 71.13 H new ATOM 0 HB2 ASN A 60 -10.285 13.212 5.413 1.00 1.24 H new ATOM 0 HB3 ASN A 60 -11.708 12.706 4.524 1.00 1.24 H new ATOM 0 HD21 ASN A 60 -10.110 11.950 1.631 1.00 23.41 H new ATOM 0 HD22 ASN A 60 -11.625 12.203 2.504 1.00 23.41 H new ATOM 127 N LEU A 61 -13.415 15.156 3.258 1.00 1.33 N ATOM 128 CA LEU A 61 -14.267 15.424 2.119 1.00 3.24 C ATOM 129 C LEU A 61 -14.253 16.914 1.847 1.00 73.04 C ATOM 130 O LEU A 61 -14.083 17.710 2.776 1.00 44.12 O ATOM 131 CB LEU A 61 -15.709 15.003 2.409 1.00 15.12 C ATOM 132 CG LEU A 61 -15.936 13.572 2.889 1.00 14.42 C ATOM 133 CD1 LEU A 61 -17.394 13.379 3.245 1.00 53.24 C ATOM 134 CD2 LEU A 61 -15.511 12.567 1.833 1.00 53.10 C ATOM 0 H LEU A 61 -13.919 15.009 4.133 1.00 1.33 H new ATOM 0 HA LEU A 61 -13.896 14.861 1.262 1.00 3.24 H new ATOM 0 HB2 LEU A 61 -16.113 15.680 3.162 1.00 15.12 H new ATOM 0 HB3 LEU A 61 -16.293 15.151 1.501 1.00 15.12 H new ATOM 0 HG LEU A 61 -15.324 13.403 3.775 1.00 14.42 H new ATOM 0 HD11 LEU A 61 -17.553 12.356 3.587 1.00 53.24 H new ATOM 0 HD12 LEU A 61 -17.670 14.074 4.038 1.00 53.24 H new ATOM 0 HD13 LEU A 61 -18.011 13.567 2.366 1.00 53.24 H new ATOM 0 HD21 LEU A 61 -15.684 11.556 2.202 1.00 53.10 H new ATOM 0 HD22 LEU A 61 -16.092 12.726 0.925 1.00 53.10 H new ATOM 0 HD23 LEU A 61 -14.451 12.697 1.613 1.00 53.10 H new ATOM 146 N PRO A 62 -14.423 17.313 0.590 1.00 54.24 N ATOM 147 CA PRO A 62 -14.474 18.710 0.220 1.00 42.23 C ATOM 148 C PRO A 62 -15.720 19.397 0.789 1.00 30.41 C ATOM 149 O PRO A 62 -16.715 18.733 1.145 1.00 34.53 O ATOM 150 CB PRO A 62 -14.495 18.691 -1.305 1.00 73.12 C ATOM 151 CG PRO A 62 -14.942 17.331 -1.680 1.00 73.43 C ATOM 152 CD PRO A 62 -14.575 16.428 -0.552 1.00 34.41 C ATOM 0 HA PRO A 62 -13.631 19.275 0.617 1.00 42.23 H new ATOM 0 HB2 PRO A 62 -15.173 19.449 -1.697 1.00 73.12 H new ATOM 0 HB3 PRO A 62 -13.507 18.906 -1.713 1.00 73.12 H new ATOM 0 HG2 PRO A 62 -16.018 17.313 -1.855 1.00 73.43 H new ATOM 0 HG3 PRO A 62 -14.463 17.008 -2.604 1.00 73.43 H new ATOM 0 HD2 PRO A 62 -15.348 15.681 -0.374 1.00 34.41 H new ATOM 0 HD3 PRO A 62 -13.652 15.888 -0.761 1.00 34.41 H new ATOM 160 N LEU A 63 -15.679 20.704 0.815 1.00 23.45 N ATOM 161 CA LEU A 63 -16.709 21.533 1.445 1.00 20.22 C ATOM 162 C LEU A 63 -18.075 21.332 0.848 1.00 51.31 C ATOM 163 O LEU A 63 -19.049 21.194 1.573 1.00 11.12 O ATOM 164 CB LEU A 63 -16.329 23.023 1.447 1.00 20.41 C ATOM 165 CG LEU A 63 -15.402 23.511 2.573 1.00 75.41 C ATOM 166 CD1 LEU A 63 -16.076 23.347 3.925 1.00 44.25 C ATOM 167 CD2 LEU A 63 -14.075 22.785 2.557 1.00 32.10 C ATOM 0 H LEU A 63 -14.922 21.244 0.396 1.00 23.45 H new ATOM 0 HA LEU A 63 -16.762 21.195 2.480 1.00 20.22 H new ATOM 0 HB2 LEU A 63 -15.852 23.251 0.494 1.00 20.41 H new ATOM 0 HB3 LEU A 63 -17.249 23.606 1.490 1.00 20.41 H new ATOM 0 HG LEU A 63 -15.204 24.569 2.401 1.00 75.41 H new ATOM 0 HD11 LEU A 63 -15.406 23.697 4.710 1.00 44.25 H new ATOM 0 HD12 LEU A 63 -16.996 23.931 3.946 1.00 44.25 H new ATOM 0 HD13 LEU A 63 -16.310 22.295 4.090 1.00 44.25 H new ATOM 0 HD21 LEU A 63 -13.447 23.157 3.367 1.00 32.10 H new ATOM 0 HD22 LEU A 63 -14.243 21.716 2.690 1.00 32.10 H new ATOM 0 HD23 LEU A 63 -13.577 22.958 1.603 1.00 32.10 H new ATOM 179 N TRP A 64 -18.139 21.273 -0.460 1.00 22.33 N ATOM 180 CA TRP A 64 -19.398 21.072 -1.156 1.00 12.31 C ATOM 181 C TRP A 64 -20.096 19.763 -0.748 1.00 62.11 C ATOM 182 O TRP A 64 -21.323 19.715 -0.661 1.00 73.32 O ATOM 183 CB TRP A 64 -19.227 21.204 -2.674 1.00 20.04 C ATOM 184 CG TRP A 64 -18.207 20.290 -3.267 1.00 33.10 C ATOM 185 CD1 TRP A 64 -16.876 20.533 -3.430 1.00 2.13 C ATOM 186 CD2 TRP A 64 -18.444 18.994 -3.788 1.00 2.44 C ATOM 187 NE1 TRP A 64 -16.276 19.458 -4.020 1.00 71.34 N ATOM 188 CE2 TRP A 64 -17.218 18.498 -4.252 1.00 71.12 C ATOM 189 CE3 TRP A 64 -19.581 18.207 -3.903 1.00 31.12 C ATOM 190 CZ2 TRP A 64 -17.096 17.245 -4.826 1.00 50.34 C ATOM 191 CZ3 TRP A 64 -19.466 16.957 -4.476 1.00 70.50 C ATOM 192 CH2 TRP A 64 -18.230 16.488 -4.932 1.00 24.31 C ATOM 0 H TRP A 64 -17.329 21.362 -1.073 1.00 22.33 H new ATOM 0 HA TRP A 64 -20.068 21.872 -0.842 1.00 12.31 H new ATOM 0 HB2 TRP A 64 -20.188 21.014 -3.152 1.00 20.04 H new ATOM 0 HB3 TRP A 64 -18.953 22.233 -2.907 1.00 20.04 H new ATOM 0 HD1 TRP A 64 -16.371 21.441 -3.136 1.00 2.13 H new ATOM 0 HE1 TRP A 64 -15.285 19.384 -4.250 1.00 71.34 H new ATOM 0 HE3 TRP A 64 -20.537 18.566 -3.551 1.00 31.12 H new ATOM 0 HZ2 TRP A 64 -16.142 16.879 -5.177 1.00 50.34 H new ATOM 0 HZ3 TRP A 64 -20.342 16.333 -4.574 1.00 70.50 H new ATOM 0 HH2 TRP A 64 -18.170 15.506 -5.378 1.00 24.31 H new ATOM 203 N LYS A 65 -19.308 18.733 -0.434 1.00 24.25 N ATOM 204 CA LYS A 65 -19.857 17.466 0.026 1.00 55.24 C ATOM 205 C LYS A 65 -20.408 17.625 1.409 1.00 74.23 C ATOM 206 O LYS A 65 -21.482 17.150 1.716 1.00 51.14 O ATOM 207 CB LYS A 65 -18.810 16.364 0.039 1.00 71.35 C ATOM 208 CG LYS A 65 -18.352 15.928 -1.321 1.00 61.33 C ATOM 209 CD LYS A 65 -17.553 14.661 -1.220 1.00 22.31 C ATOM 210 CE LYS A 65 -17.139 14.148 -2.588 1.00 44.43 C ATOM 211 NZ LYS A 65 -16.374 12.894 -2.507 1.00 24.15 N1+ ATOM 0 H LYS A 65 -18.290 18.756 -0.491 1.00 24.25 H new ATOM 0 HA LYS A 65 -20.646 17.181 -0.670 1.00 55.24 H new ATOM 0 HB2 LYS A 65 -17.946 16.708 0.607 1.00 71.35 H new ATOM 0 HB3 LYS A 65 -19.215 15.501 0.567 1.00 71.35 H new ATOM 0 HG2 LYS A 65 -19.214 15.772 -1.970 1.00 61.33 H new ATOM 0 HG3 LYS A 65 -17.747 16.712 -1.777 1.00 61.33 H new ATOM 0 HD2 LYS A 65 -16.665 14.838 -0.614 1.00 22.31 H new ATOM 0 HD3 LYS A 65 -18.141 13.899 -0.708 1.00 22.31 H new ATOM 0 HE2 LYS A 65 -18.028 13.990 -3.198 1.00 44.43 H new ATOM 0 HE3 LYS A 65 -16.538 14.906 -3.091 1.00 44.43 H new ATOM 0 HZ1 LYS A 65 -16.114 12.583 -3.465 1.00 24.15 H new ATOM 0 HZ2 LYS A 65 -15.511 13.049 -1.947 1.00 24.15 H new ATOM 0 HZ3 LYS A 65 -16.955 12.162 -2.051 1.00 24.15 H new ATOM 225 N GLN A 66 -19.691 18.384 2.205 1.00 63.31 N ATOM 226 CA GLN A 66 -20.032 18.617 3.611 1.00 3.14 C ATOM 227 C GLN A 66 -21.325 19.402 3.751 1.00 34.21 C ATOM 228 O GLN A 66 -22.055 19.247 4.735 1.00 34.31 O ATOM 229 CB GLN A 66 -18.917 19.372 4.317 1.00 11.14 C ATOM 230 CG GLN A 66 -17.597 18.636 4.392 1.00 71.35 C ATOM 231 CD GLN A 66 -16.534 19.471 5.058 1.00 31.34 C ATOM 232 OE1 GLN A 66 -16.826 20.308 5.924 1.00 73.40 O ATOM 233 NE2 GLN A 66 -15.312 19.270 4.676 1.00 41.44 N ATOM 0 H GLN A 66 -18.845 18.867 1.903 1.00 63.31 H new ATOM 0 HA GLN A 66 -20.164 17.638 4.073 1.00 3.14 H new ATOM 0 HB2 GLN A 66 -18.759 20.321 3.804 1.00 11.14 H new ATOM 0 HB3 GLN A 66 -19.243 19.608 5.330 1.00 11.14 H new ATOM 0 HG2 GLN A 66 -17.729 17.706 4.945 1.00 71.35 H new ATOM 0 HG3 GLN A 66 -17.272 18.366 3.387 1.00 71.35 H new ATOM 0 HE21 GLN A 66 -15.110 18.572 3.960 1.00 41.44 H new ATOM 0 HE22 GLN A 66 -14.553 19.810 5.091 1.00 41.44 H new ATOM 242 N GLN A 67 -21.601 20.252 2.771 1.00 12.34 N ATOM 243 CA GLN A 67 -22.817 21.059 2.778 1.00 2.25 C ATOM 244 C GLN A 67 -24.011 20.210 2.369 1.00 43.14 C ATOM 245 O GLN A 67 -25.157 20.521 2.694 1.00 4.32 O ATOM 246 CB GLN A 67 -22.717 22.248 1.812 1.00 21.30 C ATOM 247 CG GLN A 67 -21.480 23.122 1.959 1.00 22.35 C ATOM 248 CD GLN A 67 -21.213 23.592 3.375 1.00 42.32 C ATOM 249 OE1 GLN A 67 -22.133 23.748 4.187 1.00 33.05 O ATOM 250 NE2 GLN A 67 -19.970 23.877 3.661 1.00 35.32 N ATOM 0 H GLN A 67 -21.000 20.402 1.960 1.00 12.34 H new ATOM 0 HA GLN A 67 -22.944 21.437 3.792 1.00 2.25 H new ATOM 0 HB2 GLN A 67 -22.749 21.866 0.792 1.00 21.30 H new ATOM 0 HB3 GLN A 67 -23.599 22.875 1.945 1.00 21.30 H new ATOM 0 HG2 GLN A 67 -20.612 22.566 1.604 1.00 22.35 H new ATOM 0 HG3 GLN A 67 -21.587 23.994 1.313 1.00 22.35 H new ATOM 0 HE21 GLN A 67 -19.240 23.734 2.963 1.00 35.32 H new ATOM 0 HE22 GLN A 67 -19.730 24.243 4.582 1.00 35.32 H new ATOM 259 N ASN A 68 -23.741 19.140 1.650 1.00 11.53 N ATOM 260 CA ASN A 68 -24.800 18.263 1.154 1.00 25.12 C ATOM 261 C ASN A 68 -25.046 17.122 2.104 1.00 25.40 C ATOM 262 O ASN A 68 -25.950 16.317 1.919 1.00 63.14 O ATOM 263 CB ASN A 68 -24.507 17.760 -0.270 1.00 21.10 C ATOM 264 CG ASN A 68 -24.519 18.882 -1.299 1.00 53.24 C ATOM 265 OD1 ASN A 68 -25.220 19.884 -1.141 1.00 23.42 O ATOM 266 ND2 ASN A 68 -23.752 18.740 -2.349 1.00 41.30 N ATOM 0 H ASN A 68 -22.798 18.850 1.392 1.00 11.53 H new ATOM 0 HA ASN A 68 -25.715 18.853 1.099 1.00 25.12 H new ATOM 0 HB2 ASN A 68 -23.534 17.268 -0.285 1.00 21.10 H new ATOM 0 HB3 ASN A 68 -25.248 17.010 -0.546 1.00 21.10 H new ATOM 0 HD21 ASN A 68 -23.724 19.469 -3.062 1.00 41.30 H new ATOM 0 HD22 ASN A 68 -23.182 17.901 -2.455 1.00 41.30 H new ATOM 273 N LEU A 69 -24.254 17.088 3.122 1.00 73.22 N ATOM 274 CA LEU A 69 -24.348 16.118 4.172 1.00 74.10 C ATOM 275 C LEU A 69 -24.651 16.876 5.443 1.00 31.24 C ATOM 276 O LEU A 69 -24.721 18.114 5.417 1.00 12.03 O ATOM 277 CB LEU A 69 -23.025 15.352 4.308 1.00 55.33 C ATOM 278 CG LEU A 69 -22.585 14.539 3.082 1.00 34.24 C ATOM 279 CD1 LEU A 69 -21.223 13.923 3.320 1.00 34.25 C ATOM 280 CD2 LEU A 69 -23.604 13.458 2.753 1.00 74.52 C ATOM 0 H LEU A 69 -23.495 17.756 3.255 1.00 73.22 H new ATOM 0 HA LEU A 69 -25.129 15.388 3.960 1.00 74.10 H new ATOM 0 HB2 LEU A 69 -22.238 16.067 4.546 1.00 55.33 H new ATOM 0 HB3 LEU A 69 -23.107 14.674 5.158 1.00 55.33 H new ATOM 0 HG LEU A 69 -22.520 15.216 2.230 1.00 34.24 H new ATOM 0 HD11 LEU A 69 -20.925 13.350 2.442 1.00 34.25 H new ATOM 0 HD12 LEU A 69 -20.494 14.712 3.503 1.00 34.25 H new ATOM 0 HD13 LEU A 69 -21.269 13.263 4.186 1.00 34.25 H new ATOM 0 HD21 LEU A 69 -23.270 12.896 1.881 1.00 74.52 H new ATOM 0 HD22 LEU A 69 -23.705 12.783 3.603 1.00 74.52 H new ATOM 0 HD23 LEU A 69 -24.568 13.920 2.539 1.00 74.52 H new ATOM 292 N LYS A 70 -24.845 16.195 6.537 1.00 20.04 N ATOM 293 CA LYS A 70 -25.128 16.900 7.765 1.00 24.11 C ATOM 294 C LYS A 70 -24.128 16.522 8.802 1.00 12.52 C ATOM 295 O LYS A 70 -23.870 15.331 9.012 1.00 33.23 O ATOM 296 CB LYS A 70 -26.527 16.603 8.345 1.00 23.32 C ATOM 297 CG LYS A 70 -27.730 16.803 7.423 1.00 51.32 C ATOM 298 CD LYS A 70 -27.918 15.637 6.456 1.00 43.14 C ATOM 299 CE LYS A 70 -28.091 14.306 7.192 1.00 12.43 C ATOM 300 NZ LYS A 70 -29.223 14.337 8.140 1.00 52.23 N1+ ATOM 0 H LYS A 70 -24.815 15.178 6.610 1.00 20.04 H new ATOM 0 HA LYS A 70 -25.084 17.960 7.514 1.00 24.11 H new ATOM 0 HB2 LYS A 70 -26.536 15.569 8.690 1.00 23.32 H new ATOM 0 HB3 LYS A 70 -26.668 17.233 9.223 1.00 23.32 H new ATOM 0 HG2 LYS A 70 -28.631 16.922 8.025 1.00 51.32 H new ATOM 0 HG3 LYS A 70 -27.601 17.725 6.856 1.00 51.32 H new ATOM 0 HD2 LYS A 70 -28.791 15.822 5.830 1.00 43.14 H new ATOM 0 HD3 LYS A 70 -27.057 15.575 5.791 1.00 43.14 H new ATOM 0 HE2 LYS A 70 -28.249 13.509 6.466 1.00 12.43 H new ATOM 0 HE3 LYS A 70 -27.174 14.069 7.731 1.00 12.43 H new ATOM 0 HZ1 LYS A 70 -29.399 13.378 8.502 1.00 52.23 H new ATOM 0 HZ2 LYS A 70 -28.994 14.970 8.933 1.00 52.23 H new ATOM 0 HZ3 LYS A 70 -30.074 14.685 7.654 1.00 52.23 H new ATOM 314 N LYS A 71 -23.547 17.501 9.436 1.00 53.42 N ATOM 315 CA LYS A 71 -22.689 17.251 10.568 1.00 74.41 C ATOM 316 C LYS A 71 -23.540 16.864 11.763 1.00 70.42 C ATOM 317 O LYS A 71 -24.773 16.973 11.722 1.00 23.53 O ATOM 318 CB LYS A 71 -21.855 18.483 10.913 1.00 30.01 C ATOM 319 CG LYS A 71 -20.837 18.858 9.861 1.00 44.21 C ATOM 320 CD LYS A 71 -20.006 20.057 10.278 1.00 71.21 C ATOM 321 CE LYS A 71 -20.848 21.312 10.404 1.00 13.03 C ATOM 322 NZ LYS A 71 -21.469 21.699 9.116 1.00 21.15 N1+ ATOM 0 H LYS A 71 -23.650 18.485 9.190 1.00 53.42 H new ATOM 0 HA LYS A 71 -22.007 16.440 10.312 1.00 74.41 H new ATOM 0 HB2 LYS A 71 -22.525 19.328 11.072 1.00 30.01 H new ATOM 0 HB3 LYS A 71 -21.338 18.305 11.856 1.00 30.01 H new ATOM 0 HG2 LYS A 71 -20.180 18.009 9.673 1.00 44.21 H new ATOM 0 HG3 LYS A 71 -21.348 19.079 8.924 1.00 44.21 H new ATOM 0 HD2 LYS A 71 -19.520 19.848 11.231 1.00 71.21 H new ATOM 0 HD3 LYS A 71 -19.215 20.222 9.547 1.00 71.21 H new ATOM 0 HE2 LYS A 71 -21.628 21.151 11.148 1.00 13.03 H new ATOM 0 HE3 LYS A 71 -20.226 22.130 10.766 1.00 13.03 H new ATOM 0 HZ1 LYS A 71 -21.298 22.709 8.938 1.00 21.15 H new ATOM 0 HZ2 LYS A 71 -21.052 21.137 8.347 1.00 21.15 H new ATOM 0 HZ3 LYS A 71 -22.493 21.523 9.158 1.00 21.15 H new ATOM 336 N GLU A 72 -22.907 16.443 12.817 1.00 21.14 N ATOM 337 CA GLU A 72 -23.591 16.057 14.042 1.00 13.10 C ATOM 338 C GLU A 72 -24.184 17.298 14.705 1.00 42.30 C ATOM 339 O GLU A 72 -25.223 17.245 15.365 1.00 13.54 O ATOM 340 CB GLU A 72 -22.636 15.306 15.017 1.00 54.13 C ATOM 341 CG GLU A 72 -21.463 16.125 15.594 1.00 31.54 C ATOM 342 CD GLU A 72 -20.510 16.642 14.546 1.00 40.31 C ATOM 343 OE1 GLU A 72 -20.764 17.716 13.973 1.00 64.12 O1- ATOM 344 OE2 GLU A 72 -19.519 15.970 14.239 1.00 2.23 O ATOM 0 H GLU A 72 -21.892 16.352 12.864 1.00 21.14 H new ATOM 0 HA GLU A 72 -24.396 15.367 13.789 1.00 13.10 H new ATOM 0 HB2 GLU A 72 -23.228 14.924 15.849 1.00 54.13 H new ATOM 0 HB3 GLU A 72 -22.225 14.442 14.495 1.00 54.13 H new ATOM 0 HG2 GLU A 72 -21.863 16.969 16.156 1.00 31.54 H new ATOM 0 HG3 GLU A 72 -20.911 15.504 16.300 1.00 31.54 H new ATOM 351 N LYS A 73 -23.513 18.417 14.498 1.00 74.41 N ATOM 352 CA LYS A 73 -23.950 19.701 15.006 1.00 40.40 C ATOM 353 C LYS A 73 -24.854 20.393 13.980 1.00 13.01 C ATOM 354 O LYS A 73 -25.304 21.511 14.199 1.00 11.12 O ATOM 355 CB LYS A 73 -22.723 20.589 15.290 1.00 15.13 C ATOM 356 CG LYS A 73 -21.683 19.955 16.207 1.00 14.41 C ATOM 357 CD LYS A 73 -22.233 19.683 17.595 1.00 45.40 C ATOM 358 CE LYS A 73 -21.246 18.887 18.440 1.00 64.22 C ATOM 359 NZ LYS A 73 -19.925 19.541 18.556 1.00 70.12 N1+ ATOM 0 H LYS A 73 -22.643 18.458 13.968 1.00 74.41 H new ATOM 0 HA LYS A 73 -24.510 19.545 15.928 1.00 40.40 H new ATOM 0 HB2 LYS A 73 -22.247 20.843 14.343 1.00 15.13 H new ATOM 0 HB3 LYS A 73 -23.062 21.523 15.737 1.00 15.13 H new ATOM 0 HG2 LYS A 73 -21.334 19.021 15.767 1.00 14.41 H new ATOM 0 HG3 LYS A 73 -20.818 20.614 16.283 1.00 14.41 H new ATOM 0 HD2 LYS A 73 -22.458 20.628 18.090 1.00 45.40 H new ATOM 0 HD3 LYS A 73 -23.171 19.134 17.515 1.00 45.40 H new ATOM 0 HE2 LYS A 73 -21.663 18.744 19.437 1.00 64.22 H new ATOM 0 HE3 LYS A 73 -21.118 17.897 18.003 1.00 64.22 H new ATOM 0 HZ1 LYS A 73 -19.337 19.017 19.235 1.00 70.12 H new ATOM 0 HZ2 LYS A 73 -19.458 19.548 17.627 1.00 70.12 H new ATOM 0 HZ3 LYS A 73 -20.050 20.519 18.888 1.00 70.12 H new ATOM 373 N GLY A 74 -25.124 19.704 12.869 1.00 62.13 N ATOM 374 CA GLY A 74 -25.912 20.268 11.786 1.00 70.21 C ATOM 375 C GLY A 74 -25.210 21.453 11.165 1.00 2.43 C ATOM 376 O GLY A 74 -24.077 21.331 10.685 1.00 32.50 O ATOM 0 H GLY A 74 -24.804 18.750 12.701 1.00 62.13 H new ATOM 0 HA2 GLY A 74 -26.089 19.507 11.026 1.00 70.21 H new ATOM 0 HA3 GLY A 74 -26.887 20.575 12.163 1.00 70.21 H new ATOM 380 N LEU A 75 -25.865 22.585 11.181 1.00 71.13 N ATOM 381 CA LEU A 75 -25.268 23.822 10.731 1.00 25.33 C ATOM 382 C LEU A 75 -24.824 24.561 11.968 1.00 60.23 C ATOM 383 O LEU A 75 -25.656 24.961 12.786 1.00 30.44 O ATOM 384 CB LEU A 75 -26.257 24.696 9.912 1.00 14.53 C ATOM 385 CG LEU A 75 -26.734 24.167 8.537 1.00 54.23 C ATOM 386 CD1 LEU A 75 -25.561 23.818 7.637 1.00 41.41 C ATOM 387 CD2 LEU A 75 -27.700 22.995 8.667 1.00 74.44 C ATOM 0 H LEU A 75 -26.827 22.678 11.506 1.00 71.13 H new ATOM 0 HA LEU A 75 -24.434 23.605 10.064 1.00 25.33 H new ATOM 0 HB2 LEU A 75 -27.140 24.866 10.528 1.00 14.53 H new ATOM 0 HB3 LEU A 75 -25.789 25.667 9.751 1.00 14.53 H new ATOM 0 HG LEU A 75 -27.286 24.980 8.066 1.00 54.23 H new ATOM 0 HD11 LEU A 75 -25.933 23.450 6.681 1.00 41.41 H new ATOM 0 HD12 LEU A 75 -24.952 24.707 7.472 1.00 41.41 H new ATOM 0 HD13 LEU A 75 -24.955 23.046 8.112 1.00 41.41 H new ATOM 0 HD21 LEU A 75 -28.004 22.662 7.675 1.00 74.44 H new ATOM 0 HD22 LEU A 75 -27.209 22.175 9.190 1.00 74.44 H new ATOM 0 HD23 LEU A 75 -28.579 23.309 9.229 1.00 74.44 H new ATOM 399 N PHE A 76 -23.551 24.718 12.132 1.00 31.14 N ATOM 400 CA PHE A 76 -23.018 25.279 13.346 1.00 1.31 C ATOM 401 C PHE A 76 -22.037 26.390 13.020 1.00 72.41 C ATOM 402 O PHE A 76 -20.907 26.135 12.600 1.00 4.42 O ATOM 403 CB PHE A 76 -22.353 24.162 14.178 1.00 40.43 C ATOM 404 CG PHE A 76 -21.911 24.566 15.562 1.00 70.20 C ATOM 405 CD1 PHE A 76 -22.835 24.665 16.591 1.00 60.43 C ATOM 406 CD2 PHE A 76 -20.578 24.835 15.835 1.00 32.14 C ATOM 407 CE1 PHE A 76 -22.439 25.026 17.865 1.00 51.53 C ATOM 408 CE2 PHE A 76 -20.176 25.195 17.108 1.00 65.33 C ATOM 409 CZ PHE A 76 -21.109 25.290 18.123 1.00 20.24 C ATOM 0 H PHE A 76 -22.849 24.465 11.437 1.00 31.14 H new ATOM 0 HA PHE A 76 -23.824 25.714 13.938 1.00 1.31 H new ATOM 0 HB2 PHE A 76 -23.053 23.331 14.266 1.00 40.43 H new ATOM 0 HB3 PHE A 76 -21.486 23.791 13.631 1.00 40.43 H new ATOM 0 HD1 PHE A 76 -23.877 24.458 16.395 1.00 60.43 H new ATOM 0 HD2 PHE A 76 -19.846 24.762 15.044 1.00 32.14 H new ATOM 0 HE1 PHE A 76 -23.169 25.101 18.657 1.00 51.53 H new ATOM 0 HE2 PHE A 76 -19.135 25.402 17.309 1.00 65.33 H new ATOM 0 HZ PHE A 76 -20.797 25.571 19.118 1.00 20.24 H new HETATM 419 N NH2 A 77 -22.469 27.605 13.172 1.00 12.30 N TER 422 NH2 A 77