USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 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 162:sc= 0.0641 USER MOD Set 1.2: A 61 CYS SG : rot -69:sc= -0.571 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -2.83! C(o=-6.2!,f=-12!) USER MOD Set 1.4: A 71 CYS SG : rot 62:sc= -2.85 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 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 73 SER OG : rot 180:sc= 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 :FLIP amide:sc= -1.99 F(o=-3.7!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 36 N LEU A 57 4.188 -5.863 -5.277 1.00 0.00 N ATOM 37 CA LEU A 57 5.510 -6.424 -5.062 1.00 0.00 C ATOM 38 C LEU A 57 6.139 -6.770 -6.413 1.00 0.00 C ATOM 39 O LEU A 57 5.445 -7.203 -7.332 1.00 0.00 O ATOM 40 CB LEU A 57 5.440 -7.607 -4.095 1.00 0.00 C ATOM 41 CG LEU A 57 6.782 -8.191 -3.650 1.00 0.00 C ATOM 42 CD1 LEU A 57 7.648 -7.123 -2.978 1.00 0.00 C ATOM 43 CD2 LEU A 57 6.578 -9.412 -2.751 1.00 0.00 C ATOM 0 HA LEU A 57 6.161 -5.691 -4.585 1.00 0.00 H new ATOM 0 HB2 LEU A 57 4.891 -7.293 -3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 57 4.859 -8.401 -4.565 1.00 0.00 H new ATOM 0 HG LEU A 57 7.318 -8.530 -4.537 1.00 0.00 H new ATOM 0 HD11 LEU A 57 8.596 -7.564 -2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 57 7.836 -6.311 -3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 57 7.129 -6.732 -2.103 1.00 0.00 H new ATOM 0 HD21 LEU A 57 7.548 -9.808 -2.449 1.00 0.00 H new ATOM 0 HD22 LEU A 57 6.013 -9.121 -1.865 1.00 0.00 H new ATOM 0 HD23 LEU A 57 6.028 -10.178 -3.297 1.00 0.00 H new ATOM 55 N CYS A 58 7.446 -6.566 -6.492 1.00 0.00 N ATOM 56 CA CYS A 58 8.175 -6.852 -7.715 1.00 0.00 C ATOM 57 C CYS A 58 8.677 -8.296 -7.650 1.00 0.00 C ATOM 58 O CYS A 58 9.559 -8.615 -6.854 1.00 0.00 O ATOM 59 CB CYS A 58 9.319 -5.860 -7.936 1.00 0.00 C ATOM 60 SG CYS A 58 10.109 -6.166 -9.559 1.00 0.00 S ATOM 0 H CYS A 58 8.019 -6.206 -5.728 1.00 0.00 H new ATOM 0 HA CYS A 58 7.511 -6.738 -8.572 1.00 0.00 H new ATOM 0 HB2 CYS A 58 8.939 -4.839 -7.894 1.00 0.00 H new ATOM 0 HB3 CYS A 58 10.056 -5.959 -7.139 1.00 0.00 H new ATOM 0 HG CYS A 58 10.798 -5.121 -9.910 1.00 0.00 H new ATOM 65 N PRO A 59 8.077 -9.152 -8.520 1.00 0.00 N ATOM 66 CA PRO A 59 8.454 -10.555 -8.569 1.00 0.00 C ATOM 67 C PRO A 59 9.804 -10.736 -9.266 1.00 0.00 C ATOM 68 O PRO A 59 10.295 -11.857 -9.392 1.00 0.00 O ATOM 69 CB PRO A 59 7.312 -11.244 -9.298 1.00 0.00 C ATOM 70 CG PRO A 59 6.565 -10.145 -10.036 1.00 0.00 C ATOM 71 CD PRO A 59 7.030 -8.809 -9.477 1.00 0.00 C ATOM 0 HA PRO A 59 8.595 -10.987 -7.578 1.00 0.00 H new ATOM 0 HB2 PRO A 59 7.689 -11.995 -9.993 1.00 0.00 H new ATOM 0 HB3 PRO A 59 6.656 -11.759 -8.597 1.00 0.00 H new ATOM 0 HG2 PRO A 59 6.763 -10.201 -11.106 1.00 0.00 H new ATOM 0 HG3 PRO A 59 5.489 -10.260 -9.905 1.00 0.00 H new ATOM 0 HD2 PRO A 59 7.412 -8.161 -10.266 1.00 0.00 H new ATOM 0 HD3 PRO A 59 6.211 -8.275 -8.994 1.00 0.00 H new ATOM 79 N ARG A 60 10.365 -9.617 -9.700 1.00 0.00 N ATOM 80 CA ARG A 60 11.648 -9.639 -10.381 1.00 0.00 C ATOM 81 C ARG A 60 12.786 -9.459 -9.374 1.00 0.00 C ATOM 82 O ARG A 60 13.572 -10.378 -9.149 1.00 0.00 O ATOM 83 CB ARG A 60 11.730 -8.534 -11.436 1.00 0.00 C ATOM 84 CG ARG A 60 11.749 -9.124 -12.848 1.00 0.00 C ATOM 85 CD ARG A 60 13.073 -8.818 -13.552 1.00 0.00 C ATOM 86 NE ARG A 60 12.823 -8.472 -14.969 1.00 0.00 N ATOM 87 CZ ARG A 60 13.734 -8.597 -15.945 1.00 0.00 C ATOM 88 NH1 ARG A 60 14.959 -9.060 -15.662 1.00 0.00 N ATOM 89 NH2 ARG A 60 13.419 -8.258 -17.202 1.00 0.00 N ATOM 0 H ARG A 60 9.954 -8.689 -9.593 1.00 0.00 H new ATOM 0 HA ARG A 60 11.745 -10.606 -10.875 1.00 0.00 H new ATOM 0 HB2 ARG A 60 10.879 -7.862 -11.330 1.00 0.00 H new ATOM 0 HB3 ARG A 60 12.628 -7.938 -11.275 1.00 0.00 H new ATOM 0 HG2 ARG A 60 11.601 -10.203 -12.797 1.00 0.00 H new ATOM 0 HG3 ARG A 60 10.922 -8.715 -13.428 1.00 0.00 H new ATOM 0 HD2 ARG A 60 13.579 -7.993 -13.051 1.00 0.00 H new ATOM 0 HD3 ARG A 60 13.735 -9.682 -13.491 1.00 0.00 H new ATOM 0 HE ARG A 60 11.900 -8.116 -15.219 1.00 0.00 H new ATOM 0 HH11 ARG A 60 15.198 -9.317 -14.704 1.00 0.00 H new ATOM 0 HH12 ARG A 60 15.652 -9.155 -16.404 1.00 0.00 H new ATOM 0 HH21 ARG A 60 12.486 -7.905 -17.417 1.00 0.00 H new ATOM 0 HH22 ARG A 60 14.112 -8.353 -17.945 1.00 0.00 H new ATOM 103 N CYS A 61 12.839 -8.268 -8.796 1.00 0.00 N ATOM 104 CA CYS A 61 13.868 -7.956 -7.819 1.00 0.00 C ATOM 105 C CYS A 61 13.436 -8.526 -6.467 1.00 0.00 C ATOM 106 O CYS A 61 14.258 -9.056 -5.721 1.00 0.00 O ATOM 107 CB CYS A 61 14.139 -6.451 -7.743 1.00 0.00 C ATOM 108 SG CYS A 61 12.615 -5.565 -7.252 1.00 0.00 S ATOM 0 H CYS A 61 12.186 -7.508 -8.986 1.00 0.00 H new ATOM 0 HA CYS A 61 14.810 -8.414 -8.121 1.00 0.00 H new ATOM 0 HB2 CYS A 61 14.933 -6.252 -7.023 1.00 0.00 H new ATOM 0 HB3 CYS A 61 14.486 -6.086 -8.710 1.00 0.00 H new ATOM 0 HG CYS A 61 11.743 -5.637 -8.213 1.00 0.00 H new ATOM 113 N LYS A 62 12.146 -8.398 -6.192 1.00 0.00 N ATOM 114 CA LYS A 62 11.594 -8.894 -4.942 1.00 0.00 C ATOM 115 C LYS A 62 12.274 -8.183 -3.771 1.00 0.00 C ATOM 116 O LYS A 62 12.465 -8.772 -2.708 1.00 0.00 O ATOM 117 CB LYS A 62 11.698 -10.420 -4.879 1.00 0.00 C ATOM 118 CG LYS A 62 10.428 -11.079 -5.420 1.00 0.00 C ATOM 119 CD LYS A 62 10.420 -12.580 -5.124 1.00 0.00 C ATOM 120 CE LYS A 62 9.218 -13.262 -5.781 1.00 0.00 C ATOM 121 NZ LYS A 62 9.173 -14.696 -5.417 1.00 0.00 N ATOM 0 H LYS A 62 11.467 -7.958 -6.813 1.00 0.00 H new ATOM 0 HA LYS A 62 10.530 -8.666 -4.879 1.00 0.00 H new ATOM 0 HB2 LYS A 62 12.560 -10.753 -5.457 1.00 0.00 H new ATOM 0 HB3 LYS A 62 11.865 -10.734 -3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 62 9.552 -10.612 -4.971 1.00 0.00 H new ATOM 0 HG3 LYS A 62 10.360 -10.917 -6.496 1.00 0.00 H new ATOM 0 HD2 LYS A 62 11.343 -13.031 -5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 62 10.390 -12.742 -4.046 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.297 -12.772 -5.466 1.00 0.00 H new ATOM 0 HE3 LYS A 62 9.280 -13.157 -6.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.351 -15.144 -5.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 10.044 -15.163 -5.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 9.092 -14.790 -4.384 1.00 0.00 H new ATOM 135 N LYS A 63 12.621 -6.926 -4.005 1.00 0.00 N ATOM 136 CA LYS A 63 13.276 -6.128 -2.983 1.00 0.00 C ATOM 137 C LYS A 63 12.503 -4.821 -2.789 1.00 0.00 C ATOM 138 O LYS A 63 13.066 -3.823 -2.341 1.00 0.00 O ATOM 139 CB LYS A 63 14.753 -5.923 -3.327 1.00 0.00 C ATOM 140 CG LYS A 63 15.599 -7.097 -2.830 1.00 0.00 C ATOM 141 CD LYS A 63 16.062 -6.869 -1.390 1.00 0.00 C ATOM 142 CE LYS A 63 17.482 -6.302 -1.353 1.00 0.00 C ATOM 143 NZ LYS A 63 17.791 -5.764 -0.009 1.00 0.00 N ATOM 0 H LYS A 63 12.461 -6.441 -4.888 1.00 0.00 H new ATOM 0 HA LYS A 63 13.265 -6.651 -2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 63 14.868 -5.818 -4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 63 15.110 -4.997 -2.877 1.00 0.00 H new ATOM 0 HG2 LYS A 63 15.019 -8.018 -2.888 1.00 0.00 H new ATOM 0 HG3 LYS A 63 16.466 -7.225 -3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 63 15.379 -6.182 -0.889 1.00 0.00 H new ATOM 0 HD3 LYS A 63 16.028 -7.810 -0.840 1.00 0.00 H new ATOM 0 HE2 LYS A 63 18.198 -7.082 -1.612 1.00 0.00 H new ATOM 0 HE3 LYS A 63 17.585 -5.514 -2.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 18.759 -5.383 -0.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 17.119 -5.006 0.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 17.713 -6.525 0.696 1.00 0.00 H new ATOM 157 N GLY A 64 11.225 -4.870 -3.134 1.00 0.00 N ATOM 158 CA GLY A 64 10.369 -3.704 -3.004 1.00 0.00 C ATOM 159 C GLY A 64 9.071 -3.885 -3.792 1.00 0.00 C ATOM 160 O GLY A 64 8.834 -4.945 -4.370 1.00 0.00 O ATOM 0 H GLY A 64 10.761 -5.700 -3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 64 10.139 -3.533 -1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 64 10.896 -2.820 -3.363 1.00 0.00 H new ATOM 164 N TYR A 65 8.263 -2.835 -3.791 1.00 0.00 N ATOM 165 CA TYR A 65 6.995 -2.865 -4.499 1.00 0.00 C ATOM 166 C TYR A 65 6.998 -1.881 -5.671 1.00 0.00 C ATOM 167 O TYR A 65 7.124 -0.674 -5.472 1.00 0.00 O ATOM 168 CB TYR A 65 5.935 -2.428 -3.485 1.00 0.00 C ATOM 169 CG TYR A 65 5.566 -3.509 -2.467 1.00 0.00 C ATOM 170 CD1 TYR A 65 6.310 -3.653 -1.313 1.00 0.00 C ATOM 171 CD2 TYR A 65 4.489 -4.340 -2.702 1.00 0.00 C ATOM 172 CE1 TYR A 65 5.962 -4.671 -0.355 1.00 0.00 C ATOM 173 CE2 TYR A 65 4.142 -5.357 -1.744 1.00 0.00 C ATOM 174 CZ TYR A 65 4.895 -5.472 -0.617 1.00 0.00 C ATOM 175 OH TYR A 65 4.567 -6.433 0.288 1.00 0.00 O ATOM 0 H TYR A 65 8.462 -1.958 -3.311 1.00 0.00 H new ATOM 0 HA TYR A 65 6.804 -3.860 -4.901 1.00 0.00 H new ATOM 0 HB2 TYR A 65 6.297 -1.549 -2.952 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.036 -2.126 -4.022 1.00 0.00 H new ATOM 0 HD1 TYR A 65 7.152 -3.003 -1.129 1.00 0.00 H new ATOM 0 HD2 TYR A 65 3.907 -4.227 -3.605 1.00 0.00 H new ATOM 0 HE1 TYR A 65 6.536 -4.795 0.551 1.00 0.00 H new ATOM 0 HE2 TYR A 65 3.302 -6.014 -1.916 1.00 0.00 H new ATOM 0 HH TYR A 65 3.783 -6.928 -0.030 1.00 0.00 H new ATOM 185 N HIS A 66 6.856 -2.435 -6.866 1.00 0.00 N ATOM 186 CA HIS A 66 6.841 -1.621 -8.070 1.00 0.00 C ATOM 187 C HIS A 66 6.641 -2.518 -9.293 1.00 0.00 C ATOM 188 O HIS A 66 6.896 -3.720 -9.234 1.00 0.00 O ATOM 189 CB HIS A 66 8.105 -0.764 -8.163 1.00 0.00 C ATOM 190 CG HIS A 66 9.389 -1.559 -8.140 1.00 0.00 C ATOM 191 ND1 HIS A 66 10.371 -1.368 -7.184 1.00 0.00 N ATOM 192 CD2 HIS A 66 9.839 -2.548 -8.963 1.00 0.00 C ATOM 193 CE1 HIS A 66 11.365 -2.209 -7.432 1.00 0.00 C ATOM 194 NE2 HIS A 66 11.033 -2.939 -8.535 1.00 0.00 N ATOM 0 H HIS A 66 6.750 -3.437 -7.026 1.00 0.00 H new ATOM 0 HA HIS A 66 6.003 -0.925 -8.032 1.00 0.00 H new ATOM 0 HB2 HIS A 66 8.068 -0.179 -9.082 1.00 0.00 H new ATOM 0 HB3 HIS A 66 8.113 -0.056 -7.334 1.00 0.00 H new ATOM 0 HD1 HIS A 66 10.336 -0.695 -6.419 1.00 0.00 H new ATOM 0 HD2 HIS A 66 9.313 -2.946 -9.818 1.00 0.00 H new ATOM 0 HE1 HIS A 66 12.277 -2.300 -6.861 1.00 0.00 H new ATOM 202 N TRP A 67 6.188 -1.900 -10.374 1.00 0.00 N ATOM 203 CA TRP A 67 5.952 -2.627 -11.609 1.00 0.00 C ATOM 204 C TRP A 67 7.311 -2.967 -12.225 1.00 0.00 C ATOM 205 O TRP A 67 8.275 -2.222 -12.058 1.00 0.00 O ATOM 206 CB TRP A 67 5.051 -1.828 -12.552 1.00 0.00 C ATOM 207 CG TRP A 67 3.571 -1.844 -12.162 1.00 0.00 C ATOM 208 CD1 TRP A 67 2.946 -1.069 -11.265 1.00 0.00 C ATOM 209 CD2 TRP A 67 2.551 -2.713 -12.696 1.00 0.00 C ATOM 210 NE1 TRP A 67 1.603 -1.374 -11.182 1.00 0.00 N ATOM 211 CE2 TRP A 67 1.355 -2.406 -12.081 1.00 0.00 C ATOM 212 CE3 TRP A 67 2.635 -3.726 -13.668 1.00 0.00 C ATOM 213 CZ2 TRP A 67 0.153 -3.064 -12.368 1.00 0.00 C ATOM 214 CZ3 TRP A 67 1.425 -4.374 -13.944 1.00 0.00 C ATOM 215 CH2 TRP A 67 0.213 -4.076 -13.333 1.00 0.00 C ATOM 0 H TRP A 67 5.978 -0.903 -10.420 1.00 0.00 H new ATOM 0 HA TRP A 67 5.417 -3.556 -11.413 1.00 0.00 H new ATOM 0 HB2 TRP A 67 5.397 -0.795 -12.580 1.00 0.00 H new ATOM 0 HB3 TRP A 67 5.154 -2.227 -13.561 1.00 0.00 H new ATOM 0 HD1 TRP A 67 3.432 -0.302 -10.681 1.00 0.00 H new ATOM 0 HE1 TRP A 67 0.918 -0.925 -10.574 1.00 0.00 H new ATOM 0 HE3 TRP A 67 3.560 -3.984 -14.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.770 -2.805 -11.872 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.434 -5.161 -14.684 1.00 0.00 H new ATOM 0 HH2 TRP A 67 -0.679 -4.623 -13.602 1.00 0.00 H new ATOM 226 N LYS A 68 7.343 -4.091 -12.925 1.00 0.00 N ATOM 227 CA LYS A 68 8.567 -4.538 -13.567 1.00 0.00 C ATOM 228 C LYS A 68 9.168 -3.383 -14.370 1.00 0.00 C ATOM 229 O LYS A 68 10.346 -3.063 -14.218 1.00 0.00 O ATOM 230 CB LYS A 68 8.308 -5.796 -14.398 1.00 0.00 C ATOM 231 CG LYS A 68 7.903 -6.970 -13.505 1.00 0.00 C ATOM 232 CD LYS A 68 7.218 -8.069 -14.320 1.00 0.00 C ATOM 233 CE LYS A 68 6.575 -9.112 -13.403 1.00 0.00 C ATOM 234 NZ LYS A 68 5.432 -9.763 -14.081 1.00 0.00 N ATOM 0 H LYS A 68 6.541 -4.706 -13.062 1.00 0.00 H new ATOM 0 HA LYS A 68 9.306 -4.825 -12.819 1.00 0.00 H new ATOM 0 HB2 LYS A 68 7.521 -5.600 -15.126 1.00 0.00 H new ATOM 0 HB3 LYS A 68 9.205 -6.055 -14.961 1.00 0.00 H new ATOM 0 HG2 LYS A 68 8.785 -7.376 -13.010 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.230 -6.620 -12.722 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.458 -7.628 -14.965 1.00 0.00 H new ATOM 0 HD3 LYS A 68 7.947 -8.552 -14.971 1.00 0.00 H new ATOM 0 HE2 LYS A 68 7.314 -9.862 -13.121 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.237 -8.636 -12.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 5.007 -10.468 -13.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.721 -9.046 -14.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 5.764 -10.234 -14.947 1.00 0.00 H new ATOM 248 N SER A 69 8.331 -2.789 -15.208 1.00 0.00 N ATOM 249 CA SER A 69 8.765 -1.676 -16.035 1.00 0.00 C ATOM 250 C SER A 69 9.125 -0.478 -15.154 1.00 0.00 C ATOM 251 O SER A 69 9.937 0.361 -15.543 1.00 0.00 O ATOM 252 CB SER A 69 7.683 -1.286 -17.044 1.00 0.00 C ATOM 253 OG SER A 69 6.414 -1.101 -16.423 1.00 0.00 O ATOM 0 H SER A 69 7.355 -3.057 -15.332 1.00 0.00 H new ATOM 0 HA SER A 69 9.649 -1.988 -16.592 1.00 0.00 H new ATOM 0 HB2 SER A 69 7.975 -0.367 -17.552 1.00 0.00 H new ATOM 0 HB3 SER A 69 7.603 -2.060 -17.807 1.00 0.00 H new ATOM 0 HG SER A 69 5.751 -0.851 -17.101 1.00 0.00 H new ATOM 259 N GLU A 70 8.505 -0.436 -13.984 1.00 0.00 N ATOM 260 CA GLU A 70 8.750 0.645 -13.045 1.00 0.00 C ATOM 261 C GLU A 70 9.963 0.322 -12.169 1.00 0.00 C ATOM 262 O GLU A 70 10.469 1.190 -11.460 1.00 0.00 O ATOM 263 CB GLU A 70 7.512 0.918 -12.188 1.00 0.00 C ATOM 264 CG GLU A 70 6.461 1.702 -12.977 1.00 0.00 C ATOM 265 CD GLU A 70 6.270 3.103 -12.393 1.00 0.00 C ATOM 266 OE1 GLU A 70 7.067 3.989 -12.770 1.00 0.00 O ATOM 267 OE2 GLU A 70 5.330 3.257 -11.583 1.00 0.00 O ATOM 0 H GLU A 70 7.833 -1.134 -13.665 1.00 0.00 H new ATOM 0 HA GLU A 70 8.966 1.551 -13.612 1.00 0.00 H new ATOM 0 HB2 GLU A 70 7.086 -0.026 -11.846 1.00 0.00 H new ATOM 0 HB3 GLU A 70 7.798 1.479 -11.298 1.00 0.00 H new ATOM 0 HG2 GLU A 70 6.766 1.778 -14.021 1.00 0.00 H new ATOM 0 HG3 GLU A 70 5.513 1.165 -12.960 1.00 0.00 H new ATOM 274 N CYS A 71 10.393 -0.928 -12.248 1.00 0.00 N ATOM 275 CA CYS A 71 11.537 -1.376 -11.472 1.00 0.00 C ATOM 276 C CYS A 71 12.686 -0.391 -11.697 1.00 0.00 C ATOM 277 O CYS A 71 13.143 -0.213 -12.825 1.00 0.00 O ATOM 278 CB CYS A 71 11.936 -2.809 -11.827 1.00 0.00 C ATOM 279 SG CYS A 71 13.287 -3.374 -10.730 1.00 0.00 S ATOM 0 H CYS A 71 9.970 -1.645 -12.837 1.00 0.00 H new ATOM 0 HA CYS A 71 11.277 -1.393 -10.414 1.00 0.00 H new ATOM 0 HB2 CYS A 71 11.075 -3.470 -11.727 1.00 0.00 H new ATOM 0 HB3 CYS A 71 12.257 -2.859 -12.868 1.00 0.00 H new ATOM 0 HG CYS A 71 12.876 -3.366 -9.497 1.00 0.00 H new ATOM 284 N LYS A 72 13.120 0.222 -10.606 1.00 0.00 N ATOM 285 CA LYS A 72 14.207 1.184 -10.671 1.00 0.00 C ATOM 286 C LYS A 72 15.435 0.609 -9.962 1.00 0.00 C ATOM 287 O LYS A 72 16.407 1.322 -9.719 1.00 0.00 O ATOM 288 CB LYS A 72 13.758 2.539 -10.120 1.00 0.00 C ATOM 289 CG LYS A 72 14.161 3.675 -11.061 1.00 0.00 C ATOM 290 CD LYS A 72 14.438 4.962 -10.281 1.00 0.00 C ATOM 291 CE LYS A 72 15.811 4.909 -9.607 1.00 0.00 C ATOM 292 NZ LYS A 72 16.877 5.253 -10.575 1.00 0.00 N ATOM 0 H LYS A 72 12.739 0.071 -9.672 1.00 0.00 H new ATOM 0 HA LYS A 72 14.492 1.366 -11.707 1.00 0.00 H new ATOM 0 HB2 LYS A 72 12.676 2.540 -9.985 1.00 0.00 H new ATOM 0 HB3 LYS A 72 14.202 2.701 -9.138 1.00 0.00 H new ATOM 0 HG2 LYS A 72 15.050 3.388 -11.623 1.00 0.00 H new ATOM 0 HG3 LYS A 72 13.367 3.849 -11.787 1.00 0.00 H new ATOM 0 HD2 LYS A 72 14.393 5.817 -10.955 1.00 0.00 H new ATOM 0 HD3 LYS A 72 13.664 5.109 -9.527 1.00 0.00 H new ATOM 0 HE2 LYS A 72 15.837 5.603 -8.766 1.00 0.00 H new ATOM 0 HE3 LYS A 72 15.986 3.912 -9.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 17.802 5.212 -10.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 16.862 4.575 -11.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 16.717 6.213 -10.941 1.00 0.00 H new ATOM 306 N SER A 73 15.350 -0.676 -9.649 1.00 0.00 N ATOM 307 CA SER A 73 16.441 -1.355 -8.972 1.00 0.00 C ATOM 308 C SER A 73 17.592 -1.600 -9.951 1.00 0.00 C ATOM 309 O SER A 73 17.385 -1.626 -11.163 1.00 0.00 O ATOM 310 CB SER A 73 15.973 -2.678 -8.362 1.00 0.00 C ATOM 311 OG SER A 73 15.454 -2.505 -7.046 1.00 0.00 O ATOM 0 H SER A 73 14.542 -1.264 -9.852 1.00 0.00 H new ATOM 0 HA SER A 73 16.791 -0.716 -8.161 1.00 0.00 H new ATOM 0 HB2 SER A 73 15.207 -3.120 -8.999 1.00 0.00 H new ATOM 0 HB3 SER A 73 16.807 -3.379 -8.334 1.00 0.00 H new ATOM 0 HG SER A 73 15.164 -3.372 -6.692 1.00 0.00 H new ATOM 317 N LYS A 74 18.779 -1.773 -9.387 1.00 0.00 N ATOM 318 CA LYS A 74 19.962 -2.015 -10.195 1.00 0.00 C ATOM 319 C LYS A 74 20.107 -3.518 -10.443 1.00 0.00 C ATOM 320 O LYS A 74 20.539 -3.935 -11.516 1.00 0.00 O ATOM 321 CB LYS A 74 21.193 -1.377 -9.547 1.00 0.00 C ATOM 322 CG LYS A 74 21.620 -2.155 -8.300 1.00 0.00 C ATOM 323 CD LYS A 74 22.303 -1.234 -7.287 1.00 0.00 C ATOM 324 CE LYS A 74 21.304 -0.245 -6.684 1.00 0.00 C ATOM 325 NZ LYS A 74 21.927 1.087 -6.519 1.00 0.00 N ATOM 0 H LYS A 74 18.946 -1.750 -8.381 1.00 0.00 H new ATOM 0 HA LYS A 74 19.861 -1.539 -11.170 1.00 0.00 H new ATOM 0 HB2 LYS A 74 22.014 -1.352 -10.264 1.00 0.00 H new ATOM 0 HB3 LYS A 74 20.973 -0.344 -9.278 1.00 0.00 H new ATOM 0 HG2 LYS A 74 20.748 -2.622 -7.842 1.00 0.00 H new ATOM 0 HG3 LYS A 74 22.300 -2.958 -8.583 1.00 0.00 H new ATOM 0 HD2 LYS A 74 22.753 -1.831 -6.494 1.00 0.00 H new ATOM 0 HD3 LYS A 74 23.112 -0.688 -7.774 1.00 0.00 H new ATOM 0 HE2 LYS A 74 20.428 -0.166 -7.328 1.00 0.00 H new ATOM 0 HE3 LYS A 74 20.957 -0.613 -5.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 21.235 1.746 -6.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 22.749 1.010 -5.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 22.236 1.443 -7.446 1.00 0.00 H new ATOM 339 N PHE A 75 19.736 -4.290 -9.432 1.00 0.00 N ATOM 340 CA PHE A 75 19.820 -5.738 -9.527 1.00 0.00 C ATOM 341 C PHE A 75 18.501 -6.391 -9.109 1.00 0.00 C ATOM 342 O PHE A 75 17.685 -5.772 -8.428 1.00 0.00 O ATOM 343 CB PHE A 75 20.924 -6.186 -8.568 1.00 0.00 C ATOM 344 CG PHE A 75 22.340 -5.914 -9.078 1.00 0.00 C ATOM 345 CD1 PHE A 75 22.754 -6.454 -10.256 1.00 0.00 C ATOM 346 CD2 PHE A 75 23.185 -5.132 -8.354 1.00 0.00 C ATOM 347 CE1 PHE A 75 24.069 -6.201 -10.730 1.00 0.00 C ATOM 348 CE2 PHE A 75 24.500 -4.879 -8.828 1.00 0.00 C ATOM 349 CZ PHE A 75 24.914 -5.419 -10.006 1.00 0.00 C ATOM 0 H PHE A 75 19.377 -3.941 -8.544 1.00 0.00 H new ATOM 0 HA PHE A 75 20.031 -6.032 -10.555 1.00 0.00 H new ATOM 0 HB2 PHE A 75 20.789 -5.678 -7.613 1.00 0.00 H new ATOM 0 HB3 PHE A 75 20.816 -7.254 -8.379 1.00 0.00 H new ATOM 0 HD1 PHE A 75 22.083 -7.075 -10.831 1.00 0.00 H new ATOM 0 HD2 PHE A 75 22.856 -4.703 -7.419 1.00 0.00 H new ATOM 0 HE1 PHE A 75 24.398 -6.630 -11.665 1.00 0.00 H new ATOM 0 HE2 PHE A 75 25.171 -4.258 -8.253 1.00 0.00 H new ATOM 0 HZ PHE A 75 25.914 -5.227 -10.366 1.00 0.00 H new ATOM 359 N ASP A 76 18.333 -7.635 -9.535 1.00 0.00 N ATOM 360 CA ASP A 76 17.127 -8.379 -9.214 1.00 0.00 C ATOM 361 C ASP A 76 17.509 -9.789 -8.759 1.00 0.00 C ATOM 362 O ASP A 76 18.691 -10.113 -8.656 1.00 0.00 O ATOM 363 CB ASP A 76 16.216 -8.507 -10.436 1.00 0.00 C ATOM 364 CG ASP A 76 16.891 -9.072 -11.688 1.00 0.00 C ATOM 365 OD1 ASP A 76 17.830 -8.407 -12.176 1.00 0.00 O ATOM 366 OD2 ASP A 76 16.452 -10.157 -12.129 1.00 0.00 O ATOM 0 H ASP A 76 19.012 -8.146 -10.099 1.00 0.00 H new ATOM 0 HA ASP A 76 16.599 -7.841 -8.426 1.00 0.00 H new ATOM 0 HB2 ASP A 76 15.372 -9.146 -10.176 1.00 0.00 H new ATOM 0 HB3 ASP A 76 15.810 -7.524 -10.673 1.00 0.00 H new ATOM 371 N LYS A 77 16.486 -10.590 -8.497 1.00 0.00 N ATOM 372 CA LYS A 77 16.700 -11.957 -8.055 1.00 0.00 C ATOM 373 C LYS A 77 17.913 -12.540 -8.784 1.00 0.00 C ATOM 374 O LYS A 77 18.219 -12.139 -9.906 1.00 0.00 O ATOM 375 CB LYS A 77 15.423 -12.782 -8.229 1.00 0.00 C ATOM 376 CG LYS A 77 15.555 -14.146 -7.547 1.00 0.00 C ATOM 377 CD LYS A 77 15.288 -14.035 -6.045 1.00 0.00 C ATOM 378 CE LYS A 77 15.763 -15.290 -5.310 1.00 0.00 C ATOM 379 NZ LYS A 77 16.169 -14.958 -3.926 1.00 0.00 N ATOM 0 H LYS A 77 15.507 -10.318 -8.583 1.00 0.00 H new ATOM 0 HA LYS A 77 16.926 -11.982 -6.989 1.00 0.00 H new ATOM 0 HB2 LYS A 77 14.576 -12.241 -7.807 1.00 0.00 H new ATOM 0 HB3 LYS A 77 15.217 -12.920 -9.290 1.00 0.00 H new ATOM 0 HG2 LYS A 77 14.853 -14.850 -7.994 1.00 0.00 H new ATOM 0 HG3 LYS A 77 16.556 -14.545 -7.714 1.00 0.00 H new ATOM 0 HD2 LYS A 77 15.799 -13.159 -5.645 1.00 0.00 H new ATOM 0 HD3 LYS A 77 14.222 -13.889 -5.871 1.00 0.00 H new ATOM 0 HE2 LYS A 77 14.965 -16.032 -5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 77 16.602 -15.736 -5.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 16.489 -15.821 -3.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 16.945 -14.266 -3.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 15.359 -14.553 -3.414 1.00 0.00 H new ATOM 393 N ASP A 78 18.570 -13.477 -8.116 1.00 0.00 N ATOM 394 CA ASP A 78 19.743 -14.119 -8.686 1.00 0.00 C ATOM 395 C ASP A 78 20.826 -13.067 -8.932 1.00 0.00 C ATOM 396 O ASP A 78 21.815 -13.336 -9.612 1.00 0.00 O ATOM 397 CB ASP A 78 19.412 -14.779 -10.026 1.00 0.00 C ATOM 398 CG ASP A 78 20.623 -15.102 -10.903 1.00 0.00 C ATOM 399 OD1 ASP A 78 21.006 -14.212 -11.692 1.00 0.00 O ATOM 400 OD2 ASP A 78 21.139 -16.233 -10.765 1.00 0.00 O ATOM 0 H ASP A 78 18.313 -13.807 -7.186 1.00 0.00 H new ATOM 0 HA ASP A 78 20.086 -14.879 -7.984 1.00 0.00 H new ATOM 0 HB2 ASP A 78 18.865 -15.702 -9.834 1.00 0.00 H new ATOM 0 HB3 ASP A 78 18.744 -14.122 -10.583 1.00 0.00 H new ATOM 405 N GLY A 79 20.602 -11.890 -8.365 1.00 0.00 N ATOM 406 CA GLY A 79 21.547 -10.796 -8.515 1.00 0.00 C ATOM 407 C GLY A 79 21.743 -10.438 -9.990 1.00 0.00 C ATOM 408 O GLY A 79 22.860 -10.155 -10.420 1.00 0.00 O ATOM 0 H GLY A 79 19.781 -11.670 -7.802 1.00 0.00 H new ATOM 0 HA2 GLY A 79 21.188 -9.923 -7.970 1.00 0.00 H new ATOM 0 HA3 GLY A 79 22.504 -11.075 -8.075 1.00 0.00 H new ATOM 412 N ASN A 80 20.640 -10.462 -10.723 1.00 0.00 N ATOM 413 CA ASN A 80 20.676 -10.144 -12.140 1.00 0.00 C ATOM 414 C ASN A 80 20.649 -8.624 -12.318 1.00 0.00 C ATOM 415 O ASN A 80 20.073 -7.910 -11.499 1.00 0.00 O ATOM 416 CB ASN A 80 19.462 -10.726 -12.867 1.00 0.00 C ATOM 417 CG ASN A 80 19.705 -12.185 -13.258 1.00 0.00 C ATOM 418 OD1 ASN A 80 18.972 -13.059 -12.573 1.00 0.00 O flip ATOM 419 ND2 ASN A 80 20.505 -12.497 -14.125 1.00 0.00 N flip ATOM 0 H ASN A 80 19.715 -10.697 -10.362 1.00 0.00 H new ATOM 0 HA ASN A 80 21.587 -10.573 -12.558 1.00 0.00 H new ATOM 0 HB2 ASN A 80 18.583 -10.659 -12.226 1.00 0.00 H new ATOM 0 HB3 ASN A 80 19.251 -10.137 -13.759 1.00 0.00 H new ATOM 0 HD21 ASN A 80 21.036 -11.775 -14.613 1.00 0.00 H new ATOM 0 HD22 ASN A 80 20.643 -13.479 -14.362 1.00 0.00 H new ATOM 426 N PRO A 81 21.297 -8.163 -13.421 1.00 0.00 N ATOM 427 CA PRO A 81 21.352 -6.742 -13.717 1.00 0.00 C ATOM 428 C PRO A 81 20.010 -6.240 -14.253 1.00 0.00 C ATOM 429 O PRO A 81 19.684 -6.455 -15.419 1.00 0.00 O ATOM 430 CB PRO A 81 22.485 -6.593 -14.719 1.00 0.00 C ATOM 431 CG PRO A 81 22.714 -7.979 -15.299 1.00 0.00 C ATOM 432 CD PRO A 81 21.990 -8.980 -14.413 1.00 0.00 C ATOM 0 HA PRO A 81 21.538 -6.135 -12.831 1.00 0.00 H new ATOM 0 HB2 PRO A 81 22.223 -5.881 -15.501 1.00 0.00 H new ATOM 0 HB3 PRO A 81 23.387 -6.218 -14.236 1.00 0.00 H new ATOM 0 HG2 PRO A 81 22.339 -8.032 -16.321 1.00 0.00 H new ATOM 0 HG3 PRO A 81 23.780 -8.205 -15.339 1.00 0.00 H new ATOM 0 HD2 PRO A 81 21.289 -9.584 -14.989 1.00 0.00 H new ATOM 0 HD3 PRO A 81 22.690 -9.669 -13.940 1.00 0.00 H new ATOM 440 N LEU A 82 19.267 -5.582 -13.375 1.00 0.00 N ATOM 441 CA LEU A 82 17.968 -5.048 -13.745 1.00 0.00 C ATOM 442 C LEU A 82 18.037 -4.489 -15.168 1.00 0.00 C ATOM 443 O LEU A 82 18.507 -3.372 -15.377 1.00 0.00 O ATOM 444 CB LEU A 82 17.491 -4.030 -12.707 1.00 0.00 C ATOM 445 CG LEU A 82 16.150 -4.334 -12.035 1.00 0.00 C ATOM 446 CD1 LEU A 82 15.186 -5.004 -13.016 1.00 0.00 C ATOM 447 CD2 LEU A 82 16.349 -5.167 -10.767 1.00 0.00 C ATOM 0 H LEU A 82 19.540 -5.407 -12.408 1.00 0.00 H new ATOM 0 HA LEU A 82 17.219 -5.839 -13.749 1.00 0.00 H new ATOM 0 HB2 LEU A 82 18.253 -3.947 -11.932 1.00 0.00 H new ATOM 0 HB3 LEU A 82 17.420 -3.055 -13.189 1.00 0.00 H new ATOM 0 HG LEU A 82 15.697 -3.390 -11.732 1.00 0.00 H new ATOM 0 HD11 LEU A 82 14.241 -5.210 -12.514 1.00 0.00 H new ATOM 0 HD12 LEU A 82 15.010 -4.341 -13.863 1.00 0.00 H new ATOM 0 HD13 LEU A 82 15.619 -5.939 -13.371 1.00 0.00 H new ATOM 0 HD21 LEU A 82 15.381 -5.369 -10.309 1.00 0.00 H new ATOM 0 HD22 LEU A 82 16.833 -6.109 -11.023 1.00 0.00 H new ATOM 0 HD23 LEU A 82 16.975 -4.617 -10.065 1.00 0.00 H new