USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 210 hydrogens (0 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 Set 1.1: A 58 CYS SG : rot 160:sc= 0.18 USER MOD Set 1.2: A 61 CYS SG : rot -63:sc= 0.834 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -3.47! K(o=-5.7!,f=-9.8) USER MOD Set 1.4: A 71 CYS SG : rot 66:sc= -3.2 USER MOD Set 1.5: A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 TYR OH : rot 180:sc= -0.0885 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN : amide:sc= -1.88! X(o=-1.9!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 57 7.855 -3.250 -4.037 1.00 0.00 N ATOM 37 CA LEU A 57 8.826 -3.488 -5.092 1.00 0.00 C ATOM 38 C LEU A 57 9.821 -4.555 -4.631 1.00 0.00 C ATOM 39 O LEU A 57 10.661 -4.296 -3.770 1.00 0.00 O ATOM 40 CB LEU A 57 9.486 -2.176 -5.519 1.00 0.00 C ATOM 41 CG LEU A 57 10.251 -2.210 -6.843 1.00 0.00 C ATOM 42 CD1 LEU A 57 9.603 -3.187 -7.826 1.00 0.00 C ATOM 43 CD2 LEU A 57 10.386 -0.806 -7.435 1.00 0.00 C ATOM 0 HA LEU A 57 8.333 -3.875 -5.984 1.00 0.00 H new ATOM 0 HB2 LEU A 57 8.714 -1.410 -5.588 1.00 0.00 H new ATOM 0 HB3 LEU A 57 10.174 -1.866 -4.733 1.00 0.00 H new ATOM 0 HG LEU A 57 11.259 -2.574 -6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 57 10.167 -3.192 -8.759 1.00 0.00 H new ATOM 0 HD12 LEU A 57 9.603 -4.189 -7.397 1.00 0.00 H new ATOM 0 HD13 LEU A 57 8.577 -2.877 -8.024 1.00 0.00 H new ATOM 0 HD21 LEU A 57 10.934 -0.859 -8.376 1.00 0.00 H new ATOM 0 HD22 LEU A 57 9.395 -0.390 -7.615 1.00 0.00 H new ATOM 0 HD23 LEU A 57 10.926 -0.167 -6.736 1.00 0.00 H new ATOM 55 N CYS A 58 9.693 -5.733 -5.224 1.00 0.00 N ATOM 56 CA CYS A 58 10.571 -6.841 -4.885 1.00 0.00 C ATOM 57 C CYS A 58 12.013 -6.328 -4.885 1.00 0.00 C ATOM 58 O CYS A 58 12.597 -6.107 -5.945 1.00 0.00 O ATOM 59 CB CYS A 58 10.385 -8.022 -5.839 1.00 0.00 C ATOM 60 SG CYS A 58 11.417 -9.433 -5.296 1.00 0.00 S ATOM 0 H CYS A 58 8.995 -5.945 -5.937 1.00 0.00 H new ATOM 0 HA CYS A 58 10.320 -7.217 -3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 58 9.336 -8.317 -5.866 1.00 0.00 H new ATOM 0 HB3 CYS A 58 10.660 -7.729 -6.852 1.00 0.00 H new ATOM 0 HG CYS A 58 10.964 -10.531 -5.824 1.00 0.00 H new ATOM 65 N PRO A 59 12.560 -6.150 -3.652 1.00 0.00 N ATOM 66 CA PRO A 59 13.922 -5.669 -3.501 1.00 0.00 C ATOM 67 C PRO A 59 14.933 -6.770 -3.828 1.00 0.00 C ATOM 68 O PRO A 59 16.140 -6.559 -3.727 1.00 0.00 O ATOM 69 CB PRO A 59 14.012 -5.189 -2.061 1.00 0.00 C ATOM 70 CG PRO A 59 12.850 -5.843 -1.331 1.00 0.00 C ATOM 71 CD PRO A 59 11.898 -6.402 -2.376 1.00 0.00 C ATOM 0 HA PRO A 59 14.161 -4.861 -4.193 1.00 0.00 H new ATOM 0 HB2 PRO A 59 14.964 -5.473 -1.613 1.00 0.00 H new ATOM 0 HB3 PRO A 59 13.946 -4.102 -2.007 1.00 0.00 H new ATOM 0 HG2 PRO A 59 13.209 -6.638 -0.677 1.00 0.00 H new ATOM 0 HG3 PRO A 59 12.339 -5.117 -0.699 1.00 0.00 H new ATOM 0 HD2 PRO A 59 11.724 -7.467 -2.224 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.926 -5.910 -2.330 1.00 0.00 H new ATOM 79 N ARG A 60 14.402 -7.921 -4.214 1.00 0.00 N ATOM 80 CA ARG A 60 15.242 -9.055 -4.557 1.00 0.00 C ATOM 81 C ARG A 60 15.581 -9.033 -6.049 1.00 0.00 C ATOM 82 O ARG A 60 16.734 -8.829 -6.424 1.00 0.00 O ATOM 83 CB ARG A 60 14.549 -10.376 -4.217 1.00 0.00 C ATOM 84 CG ARG A 60 14.031 -10.370 -2.778 1.00 0.00 C ATOM 85 CD ARG A 60 15.180 -10.198 -1.782 1.00 0.00 C ATOM 86 NE ARG A 60 14.790 -10.742 -0.462 1.00 0.00 N ATOM 87 CZ ARG A 60 14.789 -12.047 -0.157 1.00 0.00 C ATOM 88 NH1 ARG A 60 15.157 -12.950 -1.076 1.00 0.00 N ATOM 89 NH2 ARG A 60 14.421 -12.449 1.067 1.00 0.00 N ATOM 0 H ARG A 60 13.400 -8.092 -4.297 1.00 0.00 H new ATOM 0 HA ARG A 60 16.159 -8.978 -3.972 1.00 0.00 H new ATOM 0 HB2 ARG A 60 13.720 -10.543 -4.905 1.00 0.00 H new ATOM 0 HB3 ARG A 60 15.247 -11.202 -4.352 1.00 0.00 H new ATOM 0 HG2 ARG A 60 13.311 -9.562 -2.650 1.00 0.00 H new ATOM 0 HG3 ARG A 60 13.504 -11.302 -2.573 1.00 0.00 H new ATOM 0 HD2 ARG A 60 16.069 -10.711 -2.148 1.00 0.00 H new ATOM 0 HD3 ARG A 60 15.437 -9.143 -1.688 1.00 0.00 H new ATOM 0 HE ARG A 60 14.504 -10.082 0.261 1.00 0.00 H new ATOM 0 HH11 ARG A 60 15.438 -12.644 -2.008 1.00 0.00 H new ATOM 0 HH12 ARG A 60 15.156 -13.943 -0.844 1.00 0.00 H new ATOM 0 HH21 ARG A 60 14.141 -11.762 1.767 1.00 0.00 H new ATOM 0 HH22 ARG A 60 14.420 -13.442 1.299 1.00 0.00 H new ATOM 103 N CYS A 61 14.554 -9.246 -6.859 1.00 0.00 N ATOM 104 CA CYS A 61 14.729 -9.253 -8.301 1.00 0.00 C ATOM 105 C CYS A 61 14.707 -7.805 -8.795 1.00 0.00 C ATOM 106 O CYS A 61 15.427 -7.453 -9.729 1.00 0.00 O ATOM 107 CB CYS A 61 13.666 -10.108 -8.995 1.00 0.00 C ATOM 108 SG CYS A 61 12.002 -9.414 -8.684 1.00 0.00 S ATOM 0 H CYS A 61 13.599 -9.415 -6.544 1.00 0.00 H new ATOM 0 HA CYS A 61 15.688 -9.707 -8.551 1.00 0.00 H new ATOM 0 HB2 CYS A 61 13.859 -10.144 -10.067 1.00 0.00 H new ATOM 0 HB3 CYS A 61 13.716 -11.133 -8.628 1.00 0.00 H new ATOM 0 HG CYS A 61 11.746 -9.454 -7.410 1.00 0.00 H new ATOM 113 N LYS A 62 13.875 -7.004 -8.146 1.00 0.00 N ATOM 114 CA LYS A 62 13.750 -5.603 -8.507 1.00 0.00 C ATOM 115 C LYS A 62 13.301 -5.494 -9.966 1.00 0.00 C ATOM 116 O LYS A 62 13.762 -4.620 -10.698 1.00 0.00 O ATOM 117 CB LYS A 62 15.051 -4.855 -8.207 1.00 0.00 C ATOM 118 CG LYS A 62 14.766 -3.432 -7.721 1.00 0.00 C ATOM 119 CD LYS A 62 15.846 -2.959 -6.746 1.00 0.00 C ATOM 120 CE LYS A 62 15.280 -2.804 -5.334 1.00 0.00 C ATOM 121 NZ LYS A 62 15.189 -1.373 -4.966 1.00 0.00 N ATOM 0 H LYS A 62 13.280 -7.299 -7.372 1.00 0.00 H new ATOM 0 HA LYS A 62 12.984 -5.120 -7.900 1.00 0.00 H new ATOM 0 HB2 LYS A 62 15.619 -5.395 -7.449 1.00 0.00 H new ATOM 0 HB3 LYS A 62 15.670 -4.820 -9.104 1.00 0.00 H new ATOM 0 HG2 LYS A 62 14.719 -2.755 -8.574 1.00 0.00 H new ATOM 0 HG3 LYS A 62 13.791 -3.399 -7.234 1.00 0.00 H new ATOM 0 HD2 LYS A 62 16.669 -3.673 -6.735 1.00 0.00 H new ATOM 0 HD3 LYS A 62 16.255 -2.007 -7.084 1.00 0.00 H new ATOM 0 HE2 LYS A 62 14.293 -3.263 -5.279 1.00 0.00 H new ATOM 0 HE3 LYS A 62 15.916 -3.329 -4.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 14.803 -1.286 -4.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 16.136 -0.945 -4.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 14.564 -0.881 -5.636 1.00 0.00 H new ATOM 135 N LYS A 63 12.406 -6.395 -10.345 1.00 0.00 N ATOM 136 CA LYS A 63 11.890 -6.412 -11.703 1.00 0.00 C ATOM 137 C LYS A 63 10.360 -6.432 -11.661 1.00 0.00 C ATOM 138 O LYS A 63 9.711 -6.642 -12.685 1.00 0.00 O ATOM 139 CB LYS A 63 12.499 -7.571 -12.493 1.00 0.00 C ATOM 140 CG LYS A 63 13.937 -7.255 -12.910 1.00 0.00 C ATOM 141 CD LYS A 63 14.793 -8.523 -12.929 1.00 0.00 C ATOM 142 CE LYS A 63 15.070 -8.976 -14.364 1.00 0.00 C ATOM 143 NZ LYS A 63 16.450 -8.619 -14.763 1.00 0.00 N ATOM 0 H LYS A 63 12.025 -7.118 -9.735 1.00 0.00 H new ATOM 0 HA LYS A 63 12.183 -5.507 -12.234 1.00 0.00 H new ATOM 0 HB2 LYS A 63 12.483 -8.477 -11.887 1.00 0.00 H new ATOM 0 HB3 LYS A 63 11.895 -7.769 -13.378 1.00 0.00 H new ATOM 0 HG2 LYS A 63 13.940 -6.795 -13.898 1.00 0.00 H new ATOM 0 HG3 LYS A 63 14.369 -6.531 -12.220 1.00 0.00 H new ATOM 0 HD2 LYS A 63 15.736 -8.337 -12.414 1.00 0.00 H new ATOM 0 HD3 LYS A 63 14.284 -9.318 -12.385 1.00 0.00 H new ATOM 0 HE2 LYS A 63 14.929 -10.054 -14.445 1.00 0.00 H new ATOM 0 HE3 LYS A 63 14.357 -8.509 -15.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 16.621 -8.934 -15.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 16.572 -7.588 -14.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 17.127 -9.084 -14.125 1.00 0.00 H new ATOM 157 N GLY A 64 9.829 -6.211 -10.468 1.00 0.00 N ATOM 158 CA GLY A 64 8.389 -6.201 -10.280 1.00 0.00 C ATOM 159 C GLY A 64 8.030 -6.046 -8.801 1.00 0.00 C ATOM 160 O GLY A 64 8.894 -6.161 -7.933 1.00 0.00 O ATOM 0 H GLY A 64 10.371 -6.037 -9.621 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.950 -5.384 -10.852 1.00 0.00 H new ATOM 0 HA3 GLY A 64 7.962 -7.126 -10.667 1.00 0.00 H new ATOM 164 N TYR A 65 6.753 -5.786 -8.559 1.00 0.00 N ATOM 165 CA TYR A 65 6.269 -5.614 -7.199 1.00 0.00 C ATOM 166 C TYR A 65 5.643 -6.907 -6.673 1.00 0.00 C ATOM 167 O TYR A 65 4.641 -7.379 -7.209 1.00 0.00 O ATOM 168 CB TYR A 65 5.191 -4.531 -7.270 1.00 0.00 C ATOM 169 CG TYR A 65 5.742 -3.116 -7.459 1.00 0.00 C ATOM 170 CD1 TYR A 65 6.068 -2.349 -6.359 1.00 0.00 C ATOM 171 CD2 TYR A 65 5.913 -2.607 -8.730 1.00 0.00 C ATOM 172 CE1 TYR A 65 6.587 -1.018 -6.537 1.00 0.00 C ATOM 173 CE2 TYR A 65 6.432 -1.275 -8.909 1.00 0.00 C ATOM 174 CZ TYR A 65 6.743 -0.546 -7.803 1.00 0.00 C ATOM 175 OH TYR A 65 7.233 0.711 -7.972 1.00 0.00 O ATOM 0 H TYR A 65 6.039 -5.690 -9.281 1.00 0.00 H new ATOM 0 HA TYR A 65 7.087 -5.346 -6.530 1.00 0.00 H new ATOM 0 HB2 TYR A 65 4.515 -4.759 -8.094 1.00 0.00 H new ATOM 0 HB3 TYR A 65 4.600 -4.560 -6.355 1.00 0.00 H new ATOM 0 HD1 TYR A 65 5.934 -2.747 -5.364 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.658 -3.207 -9.591 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.847 -0.408 -5.684 1.00 0.00 H new ATOM 0 HE2 TYR A 65 6.571 -0.865 -9.898 1.00 0.00 H new ATOM 0 HH TYR A 65 7.292 0.913 -8.929 1.00 0.00 H new ATOM 185 N HIS A 66 6.258 -7.442 -5.629 1.00 0.00 N ATOM 186 CA HIS A 66 5.773 -8.671 -5.024 1.00 0.00 C ATOM 187 C HIS A 66 6.662 -9.043 -3.835 1.00 0.00 C ATOM 188 O HIS A 66 7.775 -8.535 -3.704 1.00 0.00 O ATOM 189 CB HIS A 66 5.677 -9.788 -6.064 1.00 0.00 C ATOM 190 CG HIS A 66 6.976 -10.078 -6.777 1.00 0.00 C ATOM 191 ND1 HIS A 66 7.141 -9.898 -8.139 1.00 0.00 N ATOM 192 CD2 HIS A 66 8.170 -10.535 -6.302 1.00 0.00 C ATOM 193 CE1 HIS A 66 8.381 -10.236 -8.459 1.00 0.00 C ATOM 194 NE2 HIS A 66 9.018 -10.631 -7.319 1.00 0.00 N ATOM 0 H HIS A 66 7.088 -7.047 -5.186 1.00 0.00 H new ATOM 0 HA HIS A 66 4.762 -8.519 -4.645 1.00 0.00 H new ATOM 0 HB2 HIS A 66 5.333 -10.698 -5.573 1.00 0.00 H new ATOM 0 HB3 HIS A 66 4.922 -9.519 -6.802 1.00 0.00 H new ATOM 0 HD1 HIS A 66 6.428 -9.562 -8.787 1.00 0.00 H new ATOM 0 HD2 HIS A 66 8.389 -10.778 -5.273 1.00 0.00 H new ATOM 0 HE1 HIS A 66 8.812 -10.204 -9.449 1.00 0.00 H new ATOM 202 N TRP A 67 6.138 -9.927 -2.999 1.00 0.00 N ATOM 203 CA TRP A 67 6.869 -10.373 -1.826 1.00 0.00 C ATOM 204 C TRP A 67 7.915 -11.394 -2.280 1.00 0.00 C ATOM 205 O TRP A 67 7.723 -12.079 -3.284 1.00 0.00 O ATOM 206 CB TRP A 67 5.917 -10.926 -0.763 1.00 0.00 C ATOM 207 CG TRP A 67 5.049 -9.860 -0.091 1.00 0.00 C ATOM 208 CD1 TRP A 67 3.852 -9.403 -0.483 1.00 0.00 C ATOM 209 CD2 TRP A 67 5.362 -9.133 1.116 1.00 0.00 C ATOM 210 NE1 TRP A 67 3.372 -8.438 0.379 1.00 0.00 N ATOM 211 CE2 TRP A 67 4.319 -8.268 1.382 1.00 0.00 C ATOM 212 CE3 TRP A 67 6.488 -9.203 1.955 1.00 0.00 C ATOM 213 CZ2 TRP A 67 4.299 -7.409 2.487 1.00 0.00 C ATOM 214 CZ3 TRP A 67 6.452 -8.337 3.055 1.00 0.00 C ATOM 215 CH2 TRP A 67 5.410 -7.461 3.337 1.00 0.00 C ATOM 0 H TRP A 67 5.215 -10.347 -3.111 1.00 0.00 H new ATOM 0 HA TRP A 67 7.382 -9.537 -1.351 1.00 0.00 H new ATOM 0 HB2 TRP A 67 5.268 -11.671 -1.223 1.00 0.00 H new ATOM 0 HB3 TRP A 67 6.501 -11.440 0.001 1.00 0.00 H new ATOM 0 HD1 TRP A 67 3.329 -9.747 -1.363 1.00 0.00 H new ATOM 0 HE1 TRP A 67 2.485 -7.941 0.295 1.00 0.00 H new ATOM 0 HE3 TRP A 67 7.315 -9.871 1.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 3.471 -6.742 2.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 7.293 -8.351 3.732 1.00 0.00 H new ATOM 0 HH2 TRP A 67 5.457 -6.824 4.208 1.00 0.00 H new ATOM 226 N LYS A 68 8.998 -11.463 -1.520 1.00 0.00 N ATOM 227 CA LYS A 68 10.074 -12.388 -1.832 1.00 0.00 C ATOM 228 C LYS A 68 9.497 -13.795 -2.004 1.00 0.00 C ATOM 229 O LYS A 68 9.763 -14.460 -3.004 1.00 0.00 O ATOM 230 CB LYS A 68 11.178 -12.301 -0.777 1.00 0.00 C ATOM 231 CG LYS A 68 10.618 -12.551 0.625 1.00 0.00 C ATOM 232 CD LYS A 68 11.400 -11.762 1.677 1.00 0.00 C ATOM 233 CE LYS A 68 10.537 -11.487 2.910 1.00 0.00 C ATOM 234 NZ LYS A 68 10.653 -12.597 3.882 1.00 0.00 N ATOM 0 H LYS A 68 9.153 -10.893 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 68 10.546 -12.119 -2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 68 11.955 -13.033 -0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 68 11.646 -11.317 -0.815 1.00 0.00 H new ATOM 0 HG2 LYS A 68 9.567 -12.264 0.657 1.00 0.00 H new ATOM 0 HG3 LYS A 68 10.665 -13.616 0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 68 12.290 -12.320 1.969 1.00 0.00 H new ATOM 0 HD3 LYS A 68 11.741 -10.819 1.250 1.00 0.00 H new ATOM 0 HE2 LYS A 68 10.848 -10.553 3.377 1.00 0.00 H new ATOM 0 HE3 LYS A 68 9.496 -11.364 2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 10.061 -12.394 4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 10.335 -13.482 3.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 11.645 -12.696 4.179 1.00 0.00 H new ATOM 248 N SER A 69 8.717 -14.205 -1.015 1.00 0.00 N ATOM 249 CA SER A 69 8.101 -15.521 -1.044 1.00 0.00 C ATOM 250 C SER A 69 7.075 -15.592 -2.177 1.00 0.00 C ATOM 251 O SER A 69 6.706 -16.680 -2.618 1.00 0.00 O ATOM 252 CB SER A 69 7.437 -15.848 0.294 1.00 0.00 C ATOM 253 OG SER A 69 6.581 -14.798 0.737 1.00 0.00 O ATOM 0 H SER A 69 8.497 -13.649 -0.188 1.00 0.00 H new ATOM 0 HA SER A 69 8.882 -16.261 -1.221 1.00 0.00 H new ATOM 0 HB2 SER A 69 6.861 -16.768 0.197 1.00 0.00 H new ATOM 0 HB3 SER A 69 8.206 -16.030 1.045 1.00 0.00 H new ATOM 0 HG SER A 69 6.175 -15.046 1.594 1.00 0.00 H new ATOM 259 N GLU A 70 6.643 -14.419 -2.616 1.00 0.00 N ATOM 260 CA GLU A 70 5.666 -14.335 -3.689 1.00 0.00 C ATOM 261 C GLU A 70 6.371 -14.160 -5.036 1.00 0.00 C ATOM 262 O GLU A 70 5.737 -14.234 -6.087 1.00 0.00 O ATOM 263 CB GLU A 70 4.673 -13.199 -3.439 1.00 0.00 C ATOM 264 CG GLU A 70 3.645 -13.594 -2.376 1.00 0.00 C ATOM 265 CD GLU A 70 2.226 -13.249 -2.832 1.00 0.00 C ATOM 266 OE1 GLU A 70 1.647 -14.080 -3.564 1.00 0.00 O ATOM 267 OE2 GLU A 70 1.751 -12.162 -2.437 1.00 0.00 O ATOM 0 H GLU A 70 6.951 -13.519 -2.248 1.00 0.00 H new ATOM 0 HA GLU A 70 5.102 -15.267 -3.714 1.00 0.00 H new ATOM 0 HB2 GLU A 70 5.209 -12.306 -3.117 1.00 0.00 H new ATOM 0 HB3 GLU A 70 4.162 -12.946 -4.368 1.00 0.00 H new ATOM 0 HG2 GLU A 70 3.717 -14.663 -2.175 1.00 0.00 H new ATOM 0 HG3 GLU A 70 3.866 -13.078 -1.441 1.00 0.00 H new ATOM 274 N CYS A 71 7.674 -13.932 -4.960 1.00 0.00 N ATOM 275 CA CYS A 71 8.472 -13.746 -6.160 1.00 0.00 C ATOM 276 C CYS A 71 8.298 -14.978 -7.049 1.00 0.00 C ATOM 277 O CYS A 71 8.676 -16.084 -6.665 1.00 0.00 O ATOM 278 CB CYS A 71 9.943 -13.486 -5.827 1.00 0.00 C ATOM 279 SG CYS A 71 10.894 -13.209 -7.365 1.00 0.00 S ATOM 0 H CYS A 71 8.197 -13.872 -4.086 1.00 0.00 H new ATOM 0 HA CYS A 71 8.127 -12.861 -6.695 1.00 0.00 H new ATOM 0 HB2 CYS A 71 10.029 -12.616 -5.175 1.00 0.00 H new ATOM 0 HB3 CYS A 71 10.356 -14.335 -5.282 1.00 0.00 H new ATOM 0 HG CYS A 71 10.495 -12.108 -7.929 1.00 0.00 H new ATOM 284 N LYS A 72 7.724 -14.747 -8.221 1.00 0.00 N ATOM 285 CA LYS A 72 7.495 -15.825 -9.168 1.00 0.00 C ATOM 286 C LYS A 72 8.468 -15.684 -10.340 1.00 0.00 C ATOM 287 O LYS A 72 8.321 -16.359 -11.358 1.00 0.00 O ATOM 288 CB LYS A 72 6.025 -15.863 -9.590 1.00 0.00 C ATOM 289 CG LYS A 72 5.396 -17.220 -9.267 1.00 0.00 C ATOM 290 CD LYS A 72 4.130 -17.449 -10.094 1.00 0.00 C ATOM 291 CE LYS A 72 3.941 -18.935 -10.407 1.00 0.00 C ATOM 292 NZ LYS A 72 3.630 -19.127 -11.842 1.00 0.00 N ATOM 0 H LYS A 72 7.411 -13.829 -8.536 1.00 0.00 H new ATOM 0 HA LYS A 72 7.694 -16.790 -8.703 1.00 0.00 H new ATOM 0 HB2 LYS A 72 5.476 -15.073 -9.078 1.00 0.00 H new ATOM 0 HB3 LYS A 72 5.945 -15.666 -10.659 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.114 -18.015 -9.468 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.155 -17.269 -8.205 1.00 0.00 H new ATOM 0 HD2 LYS A 72 3.263 -17.075 -9.549 1.00 0.00 H new ATOM 0 HD3 LYS A 72 4.191 -16.883 -11.023 1.00 0.00 H new ATOM 0 HE2 LYS A 72 4.846 -19.485 -10.148 1.00 0.00 H new ATOM 0 HE3 LYS A 72 3.135 -19.342 -9.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 3.505 -20.141 -12.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 2.754 -18.618 -12.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 4.412 -18.757 -12.419 1.00 0.00 H new ATOM 306 N SER A 73 9.441 -14.804 -10.157 1.00 0.00 N ATOM 307 CA SER A 73 10.438 -14.566 -11.187 1.00 0.00 C ATOM 308 C SER A 73 11.379 -15.768 -11.291 1.00 0.00 C ATOM 309 O SER A 73 11.341 -16.666 -10.451 1.00 0.00 O ATOM 310 CB SER A 73 11.235 -13.292 -10.898 1.00 0.00 C ATOM 311 OG SER A 73 10.460 -12.117 -11.117 1.00 0.00 O ATOM 0 H SER A 73 9.560 -14.247 -9.311 1.00 0.00 H new ATOM 0 HA SER A 73 9.923 -14.432 -12.138 1.00 0.00 H new ATOM 0 HB2 SER A 73 11.584 -13.309 -9.866 1.00 0.00 H new ATOM 0 HB3 SER A 73 12.120 -13.266 -11.533 1.00 0.00 H new ATOM 0 HG SER A 73 11.003 -11.325 -10.920 1.00 0.00 H new ATOM 317 N LYS A 74 12.202 -15.747 -12.330 1.00 0.00 N ATOM 318 CA LYS A 74 13.150 -16.824 -12.555 1.00 0.00 C ATOM 319 C LYS A 74 14.508 -16.432 -11.969 1.00 0.00 C ATOM 320 O LYS A 74 15.185 -17.257 -11.356 1.00 0.00 O ATOM 321 CB LYS A 74 13.204 -17.188 -14.040 1.00 0.00 C ATOM 322 CG LYS A 74 13.853 -18.559 -14.245 1.00 0.00 C ATOM 323 CD LYS A 74 13.489 -19.138 -15.614 1.00 0.00 C ATOM 324 CE LYS A 74 14.247 -18.421 -16.732 1.00 0.00 C ATOM 325 NZ LYS A 74 15.279 -19.310 -17.312 1.00 0.00 N ATOM 0 H LYS A 74 12.231 -15.001 -13.025 1.00 0.00 H new ATOM 0 HA LYS A 74 12.828 -17.729 -12.040 1.00 0.00 H new ATOM 0 HB2 LYS A 74 12.196 -17.193 -14.454 1.00 0.00 H new ATOM 0 HB3 LYS A 74 13.768 -16.430 -14.584 1.00 0.00 H new ATOM 0 HG2 LYS A 74 14.936 -18.469 -14.160 1.00 0.00 H new ATOM 0 HG3 LYS A 74 13.527 -19.241 -13.459 1.00 0.00 H new ATOM 0 HD2 LYS A 74 13.722 -20.202 -15.636 1.00 0.00 H new ATOM 0 HD3 LYS A 74 12.416 -19.044 -15.779 1.00 0.00 H new ATOM 0 HE2 LYS A 74 13.550 -18.108 -17.509 1.00 0.00 H new ATOM 0 HE3 LYS A 74 14.715 -17.518 -16.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 15.784 -18.807 -18.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 15.954 -19.588 -16.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 14.825 -20.160 -17.703 1.00 0.00 H new ATOM 339 N PHE A 75 14.866 -15.174 -12.177 1.00 0.00 N ATOM 340 CA PHE A 75 16.131 -14.663 -11.676 1.00 0.00 C ATOM 341 C PHE A 75 15.926 -13.369 -10.886 1.00 0.00 C ATOM 342 O PHE A 75 14.876 -12.737 -10.986 1.00 0.00 O ATOM 343 CB PHE A 75 17.009 -14.369 -12.895 1.00 0.00 C ATOM 344 CG PHE A 75 17.898 -15.540 -13.318 1.00 0.00 C ATOM 345 CD1 PHE A 75 17.339 -16.738 -13.638 1.00 0.00 C ATOM 346 CD2 PHE A 75 19.248 -15.383 -13.373 1.00 0.00 C ATOM 347 CE1 PHE A 75 18.165 -17.824 -14.030 1.00 0.00 C ATOM 348 CE2 PHE A 75 20.074 -16.469 -13.766 1.00 0.00 C ATOM 349 CZ PHE A 75 19.515 -17.667 -14.086 1.00 0.00 C ATOM 0 H PHE A 75 14.302 -14.493 -12.686 1.00 0.00 H new ATOM 0 HA PHE A 75 16.590 -15.394 -11.011 1.00 0.00 H new ATOM 0 HB2 PHE A 75 16.369 -14.091 -13.732 1.00 0.00 H new ATOM 0 HB3 PHE A 75 17.640 -13.508 -12.676 1.00 0.00 H new ATOM 0 HD1 PHE A 75 16.267 -16.863 -13.594 1.00 0.00 H new ATOM 0 HD2 PHE A 75 19.692 -14.432 -13.118 1.00 0.00 H new ATOM 0 HE1 PHE A 75 17.721 -18.775 -14.284 1.00 0.00 H new ATOM 0 HE2 PHE A 75 21.146 -16.344 -13.811 1.00 0.00 H new ATOM 0 HZ PHE A 75 20.143 -18.493 -14.385 1.00 0.00 H new ATOM 359 N ASP A 76 16.946 -13.013 -10.119 1.00 0.00 N ATOM 360 CA ASP A 76 16.891 -11.806 -9.313 1.00 0.00 C ATOM 361 C ASP A 76 18.205 -11.037 -9.464 1.00 0.00 C ATOM 362 O ASP A 76 19.074 -11.432 -10.238 1.00 0.00 O ATOM 363 CB ASP A 76 16.707 -12.141 -7.831 1.00 0.00 C ATOM 364 CG ASP A 76 17.709 -13.151 -7.267 1.00 0.00 C ATOM 365 OD1 ASP A 76 17.708 -14.294 -7.772 1.00 0.00 O ATOM 366 OD2 ASP A 76 18.453 -12.756 -6.344 1.00 0.00 O ATOM 0 H ASP A 76 17.816 -13.540 -10.039 1.00 0.00 H new ATOM 0 HA ASP A 76 16.045 -11.210 -9.656 1.00 0.00 H new ATOM 0 HB2 ASP A 76 16.779 -11.219 -7.254 1.00 0.00 H new ATOM 0 HB3 ASP A 76 15.700 -12.531 -7.684 1.00 0.00 H new ATOM 371 N LYS A 77 18.307 -9.951 -8.711 1.00 0.00 N ATOM 372 CA LYS A 77 19.500 -9.123 -8.751 1.00 0.00 C ATOM 373 C LYS A 77 20.732 -10.017 -8.908 1.00 0.00 C ATOM 374 O LYS A 77 20.728 -11.167 -8.472 1.00 0.00 O ATOM 375 CB LYS A 77 19.558 -8.206 -7.527 1.00 0.00 C ATOM 376 CG LYS A 77 19.894 -9.000 -6.263 1.00 0.00 C ATOM 377 CD LYS A 77 20.119 -8.066 -5.073 1.00 0.00 C ATOM 378 CE LYS A 77 19.098 -8.333 -3.965 1.00 0.00 C ATOM 379 NZ LYS A 77 19.493 -9.517 -3.171 1.00 0.00 N ATOM 0 H LYS A 77 17.583 -9.626 -8.070 1.00 0.00 H new ATOM 0 HA LYS A 77 19.474 -8.460 -9.616 1.00 0.00 H new ATOM 0 HB2 LYS A 77 20.308 -7.431 -7.684 1.00 0.00 H new ATOM 0 HB3 LYS A 77 18.600 -7.702 -7.400 1.00 0.00 H new ATOM 0 HG2 LYS A 77 19.083 -9.693 -6.038 1.00 0.00 H new ATOM 0 HG3 LYS A 77 20.788 -9.600 -6.433 1.00 0.00 H new ATOM 0 HD2 LYS A 77 21.128 -8.204 -4.684 1.00 0.00 H new ATOM 0 HD3 LYS A 77 20.043 -7.029 -5.401 1.00 0.00 H new ATOM 0 HE2 LYS A 77 19.021 -7.461 -3.315 1.00 0.00 H new ATOM 0 HE3 LYS A 77 18.112 -8.493 -4.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 18.789 -9.684 -2.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 19.543 -10.350 -3.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 20.424 -9.350 -2.739 1.00 0.00 H new ATOM 393 N ASP A 78 21.756 -9.454 -9.533 1.00 0.00 N ATOM 394 CA ASP A 78 22.992 -10.186 -9.753 1.00 0.00 C ATOM 395 C ASP A 78 22.705 -11.414 -10.619 1.00 0.00 C ATOM 396 O ASP A 78 23.547 -12.303 -10.741 1.00 0.00 O ATOM 397 CB ASP A 78 23.589 -10.670 -8.430 1.00 0.00 C ATOM 398 CG ASP A 78 24.651 -11.763 -8.561 1.00 0.00 C ATOM 399 OD1 ASP A 78 25.481 -11.639 -9.487 1.00 0.00 O ATOM 400 OD2 ASP A 78 24.609 -12.698 -7.732 1.00 0.00 O ATOM 0 H ASP A 78 21.755 -8.500 -9.894 1.00 0.00 H new ATOM 0 HA ASP A 78 23.698 -9.516 -10.243 1.00 0.00 H new ATOM 0 HB2 ASP A 78 24.029 -9.817 -7.914 1.00 0.00 H new ATOM 0 HB3 ASP A 78 22.782 -11.042 -7.799 1.00 0.00 H new ATOM 405 N GLY A 79 21.513 -11.425 -11.198 1.00 0.00 N ATOM 406 CA GLY A 79 21.105 -12.529 -12.049 1.00 0.00 C ATOM 407 C GLY A 79 21.133 -13.852 -11.282 1.00 0.00 C ATOM 408 O GLY A 79 21.551 -14.877 -11.819 1.00 0.00 O ATOM 0 H GLY A 79 20.817 -10.687 -11.094 1.00 0.00 H new ATOM 0 HA2 GLY A 79 20.100 -12.347 -12.430 1.00 0.00 H new ATOM 0 HA3 GLY A 79 21.767 -12.591 -12.913 1.00 0.00 H new ATOM 412 N ASN A 80 20.683 -13.788 -10.038 1.00 0.00 N ATOM 413 CA ASN A 80 20.651 -14.968 -9.191 1.00 0.00 C ATOM 414 C ASN A 80 19.392 -15.780 -9.502 1.00 0.00 C ATOM 415 O ASN A 80 18.365 -15.219 -9.879 1.00 0.00 O ATOM 416 CB ASN A 80 20.611 -14.583 -7.711 1.00 0.00 C ATOM 417 CG ASN A 80 22.022 -14.343 -7.169 1.00 0.00 C ATOM 418 OD1 ASN A 80 22.818 -15.253 -7.012 1.00 0.00 O ATOM 419 ND2 ASN A 80 22.285 -13.069 -6.892 1.00 0.00 N ATOM 0 H ASN A 80 20.337 -12.936 -9.596 1.00 0.00 H new ATOM 0 HA ASN A 80 21.552 -15.549 -9.388 1.00 0.00 H new ATOM 0 HB2 ASN A 80 20.010 -13.683 -7.582 1.00 0.00 H new ATOM 0 HB3 ASN A 80 20.127 -15.374 -7.139 1.00 0.00 H new ATOM 0 HD21 ASN A 80 23.199 -12.805 -6.525 1.00 0.00 H new ATOM 0 HD22 ASN A 80 21.572 -12.356 -7.047 1.00 0.00 H new ATOM 426 N PRO A 81 19.517 -17.124 -9.329 1.00 0.00 N ATOM 427 CA PRO A 81 18.402 -18.019 -9.587 1.00 0.00 C ATOM 428 C PRO A 81 17.362 -17.936 -8.468 1.00 0.00 C ATOM 429 O PRO A 81 17.563 -18.489 -7.387 1.00 0.00 O ATOM 430 CB PRO A 81 19.027 -19.398 -9.717 1.00 0.00 C ATOM 431 CG PRO A 81 20.399 -19.297 -9.069 1.00 0.00 C ATOM 432 CD PRO A 81 20.719 -17.823 -8.884 1.00 0.00 C ATOM 0 HA PRO A 81 17.854 -17.758 -10.492 1.00 0.00 H new ATOM 0 HB2 PRO A 81 18.416 -20.152 -9.221 1.00 0.00 H new ATOM 0 HB3 PRO A 81 19.110 -19.692 -10.763 1.00 0.00 H new ATOM 0 HG2 PRO A 81 20.407 -19.813 -8.109 1.00 0.00 H new ATOM 0 HG3 PRO A 81 21.153 -19.776 -9.694 1.00 0.00 H new ATOM 0 HD2 PRO A 81 20.947 -17.595 -7.843 1.00 0.00 H new ATOM 0 HD3 PRO A 81 21.588 -17.530 -9.472 1.00 0.00 H new ATOM 440 N LEU A 82 16.274 -17.241 -8.765 1.00 0.00 N ATOM 441 CA LEU A 82 15.202 -17.079 -7.797 1.00 0.00 C ATOM 442 C LEU A 82 15.014 -18.388 -7.027 1.00 0.00 C ATOM 443 O LEU A 82 14.372 -19.315 -7.518 1.00 0.00 O ATOM 444 CB LEU A 82 13.929 -16.583 -8.486 1.00 0.00 C ATOM 445 CG LEU A 82 13.379 -15.243 -7.993 1.00 0.00 C ATOM 446 CD1 LEU A 82 13.552 -15.103 -6.479 1.00 0.00 C ATOM 447 CD2 LEU A 82 14.013 -14.077 -8.753 1.00 0.00 C ATOM 0 H LEU A 82 16.111 -16.784 -9.662 1.00 0.00 H new ATOM 0 HA LEU A 82 15.461 -16.313 -7.066 1.00 0.00 H new ATOM 0 HB2 LEU A 82 14.126 -16.501 -9.555 1.00 0.00 H new ATOM 0 HB3 LEU A 82 13.154 -17.339 -8.362 1.00 0.00 H new ATOM 0 HG LEU A 82 12.309 -15.217 -8.198 1.00 0.00 H new ATOM 0 HD11 LEU A 82 13.153 -14.142 -6.155 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.016 -15.907 -5.976 1.00 0.00 H new ATOM 0 HD13 LEU A 82 14.611 -15.160 -6.227 1.00 0.00 H new ATOM 0 HD21 LEU A 82 13.605 -13.137 -8.383 1.00 0.00 H new ATOM 0 HD22 LEU A 82 15.092 -14.088 -8.602 1.00 0.00 H new ATOM 0 HD23 LEU A 82 13.794 -14.174 -9.816 1.00 0.00 H new