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 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 80 ASN :FLIP amide:sc= -1.97 F(o=-3.5!,f=-2) USER MOD Set 2.1: A 58 CYS SG : rot 162:sc= 0.191 USER MOD Set 2.2: A 61 CYS SG : rot -68:sc= 1.2 USER MOD Set 2.3: A 66 HIS : no HE2:sc= -3.6! K(o=-6.9!,f=-9.6) USER MOD Set 2.4: A 71 CYS SG : rot 66:sc= -4.65 USER MOD Set 2.5: 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= -0.126 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 ----------------------------------------------------------------- ATOM 36 N LEU A 57 4.094 -7.573 -2.897 1.00 0.00 N ATOM 37 CA LEU A 57 3.647 -8.929 -2.622 1.00 0.00 C ATOM 38 C LEU A 57 4.597 -9.580 -1.614 1.00 0.00 C ATOM 39 O LEU A 57 5.728 -9.922 -1.954 1.00 0.00 O ATOM 40 CB LEU A 57 3.498 -9.718 -3.925 1.00 0.00 C ATOM 41 CG LEU A 57 2.698 -11.019 -3.833 1.00 0.00 C ATOM 42 CD1 LEU A 57 1.602 -10.915 -2.770 1.00 0.00 C ATOM 43 CD2 LEU A 57 2.135 -11.414 -5.199 1.00 0.00 C ATOM 0 HA LEU A 57 2.657 -8.919 -2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 57 3.022 -9.074 -4.664 1.00 0.00 H new ATOM 0 HB3 LEU A 57 4.494 -9.953 -4.300 1.00 0.00 H new ATOM 0 HG LEU A 57 3.375 -11.815 -3.521 1.00 0.00 H new ATOM 0 HD11 LEU A 57 1.048 -11.853 -2.725 1.00 0.00 H new ATOM 0 HD12 LEU A 57 2.055 -10.714 -1.799 1.00 0.00 H new ATOM 0 HD13 LEU A 57 0.921 -10.104 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 57 1.571 -12.342 -5.106 1.00 0.00 H new ATOM 0 HD22 LEU A 57 1.478 -10.625 -5.564 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.955 -11.557 -5.903 1.00 0.00 H new ATOM 55 N CYS A 58 4.101 -9.730 -0.395 1.00 0.00 N ATOM 56 CA CYS A 58 4.891 -10.334 0.665 1.00 0.00 C ATOM 57 C CYS A 58 5.557 -11.594 0.109 1.00 0.00 C ATOM 58 O CYS A 58 4.906 -12.624 -0.057 1.00 0.00 O ATOM 59 CB CYS A 58 4.042 -10.636 1.901 1.00 0.00 C ATOM 60 SG CYS A 58 5.097 -11.310 3.236 1.00 0.00 S ATOM 0 H CYS A 58 3.162 -9.444 -0.117 1.00 0.00 H new ATOM 0 HA CYS A 58 5.658 -9.633 0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 58 3.546 -9.728 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 58 3.259 -11.351 1.649 1.00 0.00 H new ATOM 0 HG CYS A 58 4.476 -11.208 4.373 1.00 0.00 H new ATOM 65 N PRO A 59 6.882 -11.467 -0.171 1.00 0.00 N ATOM 66 CA PRO A 59 7.644 -12.583 -0.705 1.00 0.00 C ATOM 67 C PRO A 59 7.938 -13.618 0.383 1.00 0.00 C ATOM 68 O PRO A 59 8.601 -14.622 0.128 1.00 0.00 O ATOM 69 CB PRO A 59 8.903 -11.958 -1.286 1.00 0.00 C ATOM 70 CG PRO A 59 9.018 -10.584 -0.647 1.00 0.00 C ATOM 71 CD PRO A 59 7.687 -10.263 0.012 1.00 0.00 C ATOM 0 HA PRO A 59 7.099 -13.135 -1.471 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.780 -12.567 -1.064 1.00 0.00 H new ATOM 0 HB3 PRO A 59 8.836 -11.880 -2.371 1.00 0.00 H new ATOM 0 HG2 PRO A 59 9.821 -10.572 0.090 1.00 0.00 H new ATOM 0 HG3 PRO A 59 9.263 -9.833 -1.398 1.00 0.00 H new ATOM 0 HD2 PRO A 59 7.815 -10.029 1.069 1.00 0.00 H new ATOM 0 HD3 PRO A 59 7.215 -9.397 -0.451 1.00 0.00 H new ATOM 79 N ARG A 60 7.430 -13.337 1.574 1.00 0.00 N ATOM 80 CA ARG A 60 7.629 -14.230 2.703 1.00 0.00 C ATOM 81 C ARG A 60 6.516 -15.279 2.752 1.00 0.00 C ATOM 82 O ARG A 60 6.763 -16.462 2.527 1.00 0.00 O ATOM 83 CB ARG A 60 7.650 -13.455 4.022 1.00 0.00 C ATOM 84 CG ARG A 60 9.040 -13.494 4.658 1.00 0.00 C ATOM 85 CD ARG A 60 9.114 -14.561 5.752 1.00 0.00 C ATOM 86 NE ARG A 60 10.483 -15.119 5.824 1.00 0.00 N ATOM 87 CZ ARG A 60 10.934 -16.105 5.038 1.00 0.00 C ATOM 88 NH1 ARG A 60 10.129 -16.649 4.116 1.00 0.00 N ATOM 89 NH2 ARG A 60 12.192 -16.548 5.174 1.00 0.00 N ATOM 0 H ARG A 60 6.881 -12.503 1.782 1.00 0.00 H new ATOM 0 HA ARG A 60 8.592 -14.723 2.570 1.00 0.00 H new ATOM 0 HB2 ARG A 60 7.356 -12.420 3.845 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.919 -13.881 4.710 1.00 0.00 H new ATOM 0 HG2 ARG A 60 9.788 -13.701 3.893 1.00 0.00 H new ATOM 0 HG3 ARG A 60 9.278 -12.518 5.081 1.00 0.00 H new ATOM 0 HD2 ARG A 60 8.838 -14.128 6.713 1.00 0.00 H new ATOM 0 HD3 ARG A 60 8.399 -15.357 5.544 1.00 0.00 H new ATOM 0 HE ARG A 60 11.123 -14.728 6.515 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.172 -16.312 4.012 1.00 0.00 H new ATOM 0 HH12 ARG A 60 10.473 -17.400 3.518 1.00 0.00 H new ATOM 0 HH21 ARG A 60 12.805 -16.134 5.876 1.00 0.00 H new ATOM 0 HH22 ARG A 60 12.536 -17.299 4.575 1.00 0.00 H new ATOM 103 N CYS A 61 5.314 -14.806 3.049 1.00 0.00 N ATOM 104 CA CYS A 61 4.162 -15.688 3.131 1.00 0.00 C ATOM 105 C CYS A 61 3.620 -15.904 1.717 1.00 0.00 C ATOM 106 O CYS A 61 3.154 -16.993 1.386 1.00 0.00 O ATOM 107 CB CYS A 61 3.092 -15.135 4.075 1.00 0.00 C ATOM 108 SG CYS A 61 2.454 -13.545 3.432 1.00 0.00 S ATOM 0 H CYS A 61 5.113 -13.824 3.236 1.00 0.00 H new ATOM 0 HA CYS A 61 4.464 -16.647 3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.276 -15.851 4.173 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.512 -14.992 5.071 1.00 0.00 H new ATOM 0 HG CYS A 61 3.385 -12.641 3.509 1.00 0.00 H new ATOM 113 N LYS A 62 3.699 -14.848 0.920 1.00 0.00 N ATOM 114 CA LYS A 62 3.222 -14.908 -0.451 1.00 0.00 C ATOM 115 C LYS A 62 1.725 -15.220 -0.452 1.00 0.00 C ATOM 116 O LYS A 62 1.250 -15.999 -1.277 1.00 0.00 O ATOM 117 CB LYS A 62 4.057 -15.898 -1.266 1.00 0.00 C ATOM 118 CG LYS A 62 4.227 -15.415 -2.708 1.00 0.00 C ATOM 119 CD LYS A 62 5.585 -15.838 -3.272 1.00 0.00 C ATOM 120 CE LYS A 62 5.504 -16.067 -4.783 1.00 0.00 C ATOM 121 NZ LYS A 62 6.456 -17.121 -5.198 1.00 0.00 N ATOM 0 H LYS A 62 4.086 -13.946 1.198 1.00 0.00 H new ATOM 0 HA LYS A 62 3.347 -13.942 -0.941 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.036 -16.022 -0.802 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.576 -16.876 -1.261 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.429 -15.823 -3.328 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.136 -14.329 -2.745 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.328 -15.070 -3.056 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.919 -16.751 -2.780 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.490 -16.355 -5.059 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.727 -15.139 -5.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.389 -17.264 -6.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.424 -16.831 -4.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.225 -18.009 -4.709 1.00 0.00 H new ATOM 135 N LYS A 63 1.022 -14.596 0.482 1.00 0.00 N ATOM 136 CA LYS A 63 -0.412 -14.797 0.599 1.00 0.00 C ATOM 137 C LYS A 63 -1.111 -13.437 0.657 1.00 0.00 C ATOM 138 O LYS A 63 -2.305 -13.360 0.944 1.00 0.00 O ATOM 139 CB LYS A 63 -0.731 -15.704 1.789 1.00 0.00 C ATOM 140 CG LYS A 63 -1.073 -17.120 1.324 1.00 0.00 C ATOM 141 CD LYS A 63 -0.580 -18.162 2.330 1.00 0.00 C ATOM 142 CE LYS A 63 -1.449 -18.162 3.589 1.00 0.00 C ATOM 143 NZ LYS A 63 -0.861 -19.041 4.625 1.00 0.00 N ATOM 0 H LYS A 63 1.419 -13.951 1.165 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.796 -15.316 -0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.123 -15.736 2.465 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -1.568 -15.290 2.352 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.151 -17.214 1.197 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.620 -17.306 0.350 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.597 -19.151 1.872 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.455 -17.952 2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.541 -17.147 3.975 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.455 -18.502 3.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.463 -19.029 5.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.796 -20.013 4.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.090 -18.699 4.871 1.00 0.00 H new ATOM 157 N GLY A 64 -0.337 -12.398 0.380 1.00 0.00 N ATOM 158 CA GLY A 64 -0.867 -11.045 0.397 1.00 0.00 C ATOM 159 C GLY A 64 0.247 -10.017 0.187 1.00 0.00 C ATOM 160 O GLY A 64 1.428 -10.360 0.224 1.00 0.00 O ATOM 0 H GLY A 64 0.653 -12.466 0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.620 -10.936 -0.384 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.365 -10.858 1.348 1.00 0.00 H new ATOM 164 N TYR A 65 -0.168 -8.778 -0.030 1.00 0.00 N ATOM 165 CA TYR A 65 0.780 -7.698 -0.246 1.00 0.00 C ATOM 166 C TYR A 65 1.021 -6.914 1.045 1.00 0.00 C ATOM 167 O TYR A 65 0.094 -6.329 1.603 1.00 0.00 O ATOM 168 CB TYR A 65 0.136 -6.772 -1.279 1.00 0.00 C ATOM 169 CG TYR A 65 0.137 -7.331 -2.703 1.00 0.00 C ATOM 170 CD1 TYR A 65 -0.682 -8.394 -3.028 1.00 0.00 C ATOM 171 CD2 TYR A 65 0.956 -6.773 -3.664 1.00 0.00 C ATOM 172 CE1 TYR A 65 -0.681 -8.921 -4.368 1.00 0.00 C ATOM 173 CE2 TYR A 65 0.957 -7.299 -5.004 1.00 0.00 C ATOM 174 CZ TYR A 65 0.138 -8.347 -5.290 1.00 0.00 C ATOM 175 OH TYR A 65 0.139 -8.845 -6.556 1.00 0.00 O ATOM 0 H TYR A 65 -1.148 -8.498 -0.061 1.00 0.00 H new ATOM 0 HA TYR A 65 1.741 -8.091 -0.579 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.893 -6.570 -0.980 1.00 0.00 H new ATOM 0 HB3 TYR A 65 0.662 -5.817 -1.274 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -1.324 -8.830 -2.277 1.00 0.00 H new ATOM 0 HD2 TYR A 65 1.596 -5.941 -3.410 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -1.316 -9.753 -4.635 1.00 0.00 H new ATOM 0 HE2 TYR A 65 1.593 -6.872 -5.765 1.00 0.00 H new ATOM 0 HH TYR A 65 0.771 -8.337 -7.107 1.00 0.00 H new ATOM 185 N HIS A 66 2.272 -6.925 1.482 1.00 0.00 N ATOM 186 CA HIS A 66 2.647 -6.222 2.696 1.00 0.00 C ATOM 187 C HIS A 66 4.142 -6.414 2.960 1.00 0.00 C ATOM 188 O HIS A 66 4.769 -7.301 2.382 1.00 0.00 O ATOM 189 CB HIS A 66 1.775 -6.667 3.873 1.00 0.00 C ATOM 190 CG HIS A 66 1.786 -8.157 4.116 1.00 0.00 C ATOM 191 ND1 HIS A 66 0.664 -8.951 3.958 1.00 0.00 N ATOM 192 CD2 HIS A 66 2.794 -8.989 4.508 1.00 0.00 C ATOM 193 CE1 HIS A 66 0.993 -10.202 4.244 1.00 0.00 C ATOM 194 NE2 HIS A 66 2.313 -10.223 4.585 1.00 0.00 N ATOM 0 H HIS A 66 3.039 -7.410 1.016 1.00 0.00 H new ATOM 0 HA HIS A 66 2.470 -5.154 2.571 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.115 -6.159 4.776 1.00 0.00 H new ATOM 0 HB3 HIS A 66 0.749 -6.346 3.694 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -0.260 -8.628 3.670 1.00 0.00 H new ATOM 0 HD2 HIS A 66 3.811 -8.693 4.720 1.00 0.00 H new ATOM 0 HE1 HIS A 66 0.332 -11.055 4.213 1.00 0.00 H new ATOM 202 N TRP A 67 4.669 -5.570 3.834 1.00 0.00 N ATOM 203 CA TRP A 67 6.079 -5.635 4.181 1.00 0.00 C ATOM 204 C TRP A 67 6.278 -6.822 5.127 1.00 0.00 C ATOM 205 O TRP A 67 5.369 -7.187 5.871 1.00 0.00 O ATOM 206 CB TRP A 67 6.559 -4.310 4.776 1.00 0.00 C ATOM 207 CG TRP A 67 6.861 -3.232 3.733 1.00 0.00 C ATOM 208 CD1 TRP A 67 5.990 -2.459 3.070 1.00 0.00 C ATOM 209 CD2 TRP A 67 8.165 -2.837 3.257 1.00 0.00 C ATOM 210 NE1 TRP A 67 6.634 -1.599 2.205 1.00 0.00 N ATOM 211 CE2 TRP A 67 7.999 -1.836 2.322 1.00 0.00 C ATOM 212 CE3 TRP A 67 9.442 -3.311 3.605 1.00 0.00 C ATOM 213 CZ2 TRP A 67 9.068 -1.222 1.658 1.00 0.00 C ATOM 214 CZ3 TRP A 67 10.500 -2.688 2.932 1.00 0.00 C ATOM 215 CH2 TRP A 67 10.349 -1.678 1.989 1.00 0.00 C ATOM 0 H TRP A 67 4.145 -4.837 4.313 1.00 0.00 H new ATOM 0 HA TRP A 67 6.689 -5.792 3.291 1.00 0.00 H new ATOM 0 HB2 TRP A 67 5.799 -3.935 5.461 1.00 0.00 H new ATOM 0 HB3 TRP A 67 7.458 -4.493 5.365 1.00 0.00 H new ATOM 0 HD1 TRP A 67 4.918 -2.504 3.197 1.00 0.00 H new ATOM 0 HE1 TRP A 67 6.190 -0.915 1.592 1.00 0.00 H new ATOM 0 HE3 TRP A 67 9.595 -4.093 4.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 8.912 -0.439 0.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 11.503 -3.015 3.162 1.00 0.00 H new ATOM 0 HH2 TRP A 67 11.217 -1.247 1.513 1.00 0.00 H new ATOM 226 N LYS A 68 7.472 -7.392 5.066 1.00 0.00 N ATOM 227 CA LYS A 68 7.802 -8.530 5.907 1.00 0.00 C ATOM 228 C LYS A 68 7.465 -8.197 7.362 1.00 0.00 C ATOM 229 O LYS A 68 6.782 -8.967 8.036 1.00 0.00 O ATOM 230 CB LYS A 68 9.258 -8.950 5.694 1.00 0.00 C ATOM 231 CG LYS A 68 9.447 -9.589 4.317 1.00 0.00 C ATOM 232 CD LYS A 68 10.614 -10.579 4.328 1.00 0.00 C ATOM 233 CE LYS A 68 11.940 -9.866 4.057 1.00 0.00 C ATOM 234 NZ LYS A 68 13.070 -10.817 4.162 1.00 0.00 N ATOM 0 H LYS A 68 8.223 -7.087 4.447 1.00 0.00 H new ATOM 0 HA LYS A 68 7.201 -9.396 5.629 1.00 0.00 H new ATOM 0 HB2 LYS A 68 9.909 -8.081 5.788 1.00 0.00 H new ATOM 0 HB3 LYS A 68 9.554 -9.655 6.470 1.00 0.00 H new ATOM 0 HG2 LYS A 68 8.532 -10.103 4.022 1.00 0.00 H new ATOM 0 HG3 LYS A 68 9.631 -8.813 3.574 1.00 0.00 H new ATOM 0 HD2 LYS A 68 10.659 -11.083 5.293 1.00 0.00 H new ATOM 0 HD3 LYS A 68 10.450 -11.349 3.574 1.00 0.00 H new ATOM 0 HE2 LYS A 68 11.923 -9.420 3.063 1.00 0.00 H new ATOM 0 HE3 LYS A 68 12.074 -9.052 4.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 13.963 -10.317 3.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 13.094 -11.223 5.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 12.948 -11.580 3.465 1.00 0.00 H new ATOM 248 N SER A 69 7.960 -7.051 7.804 1.00 0.00 N ATOM 249 CA SER A 69 7.720 -6.607 9.167 1.00 0.00 C ATOM 250 C SER A 69 6.235 -6.294 9.361 1.00 0.00 C ATOM 251 O SER A 69 5.732 -6.328 10.483 1.00 0.00 O ATOM 252 CB SER A 69 8.570 -5.380 9.504 1.00 0.00 C ATOM 253 OG SER A 69 8.279 -4.278 8.650 1.00 0.00 O ATOM 0 H SER A 69 8.527 -6.416 7.242 1.00 0.00 H new ATOM 0 HA SER A 69 8.007 -7.411 9.845 1.00 0.00 H new ATOM 0 HB2 SER A 69 8.395 -5.091 10.540 1.00 0.00 H new ATOM 0 HB3 SER A 69 9.626 -5.636 9.418 1.00 0.00 H new ATOM 0 HG SER A 69 8.841 -3.514 8.898 1.00 0.00 H new ATOM 259 N GLU A 70 5.575 -5.997 8.251 1.00 0.00 N ATOM 260 CA GLU A 70 4.158 -5.678 8.286 1.00 0.00 C ATOM 261 C GLU A 70 3.324 -6.953 8.145 1.00 0.00 C ATOM 262 O GLU A 70 2.103 -6.919 8.292 1.00 0.00 O ATOM 263 CB GLU A 70 3.798 -4.664 7.198 1.00 0.00 C ATOM 264 CG GLU A 70 4.337 -3.274 7.544 1.00 0.00 C ATOM 265 CD GLU A 70 3.346 -2.505 8.421 1.00 0.00 C ATOM 266 OE1 GLU A 70 2.851 -3.119 9.391 1.00 0.00 O ATOM 267 OE2 GLU A 70 3.107 -1.320 8.102 1.00 0.00 O ATOM 0 H GLU A 70 5.995 -5.971 7.322 1.00 0.00 H new ATOM 0 HA GLU A 70 3.931 -5.223 9.250 1.00 0.00 H new ATOM 0 HB2 GLU A 70 4.209 -4.990 6.242 1.00 0.00 H new ATOM 0 HB3 GLU A 70 2.715 -4.619 7.081 1.00 0.00 H new ATOM 0 HG2 GLU A 70 5.291 -3.369 8.063 1.00 0.00 H new ATOM 0 HG3 GLU A 70 4.527 -2.715 6.628 1.00 0.00 H new ATOM 274 N CYS A 71 4.016 -8.046 7.862 1.00 0.00 N ATOM 275 CA CYS A 71 3.354 -9.330 7.699 1.00 0.00 C ATOM 276 C CYS A 71 2.554 -9.622 8.970 1.00 0.00 C ATOM 277 O CYS A 71 3.124 -9.737 10.054 1.00 0.00 O ATOM 278 CB CYS A 71 4.353 -10.445 7.384 1.00 0.00 C ATOM 279 SG CYS A 71 3.466 -12.027 7.138 1.00 0.00 S ATOM 0 H CYS A 71 5.029 -8.070 7.741 1.00 0.00 H new ATOM 0 HA CYS A 71 2.676 -9.288 6.846 1.00 0.00 H new ATOM 0 HB2 CYS A 71 4.921 -10.194 6.488 1.00 0.00 H new ATOM 0 HB3 CYS A 71 5.070 -10.543 8.199 1.00 0.00 H new ATOM 0 HG CYS A 71 2.718 -11.945 6.078 1.00 0.00 H new ATOM 284 N LYS A 72 1.246 -9.733 8.795 1.00 0.00 N ATOM 285 CA LYS A 72 0.361 -10.010 9.914 1.00 0.00 C ATOM 286 C LYS A 72 -0.188 -11.432 9.785 1.00 0.00 C ATOM 287 O LYS A 72 -1.101 -11.817 10.514 1.00 0.00 O ATOM 288 CB LYS A 72 -0.725 -8.938 10.016 1.00 0.00 C ATOM 289 CG LYS A 72 -0.855 -8.424 11.451 1.00 0.00 C ATOM 290 CD LYS A 72 -1.557 -7.065 11.486 1.00 0.00 C ATOM 291 CE LYS A 72 -2.669 -7.048 12.537 1.00 0.00 C ATOM 292 NZ LYS A 72 -3.982 -7.311 11.906 1.00 0.00 N ATOM 0 H LYS A 72 0.777 -9.636 7.894 1.00 0.00 H new ATOM 0 HA LYS A 72 0.910 -9.965 10.854 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -0.487 -8.109 9.349 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -1.679 -9.349 9.685 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -1.416 -9.142 12.049 1.00 0.00 H new ATOM 0 HG3 LYS A 72 0.134 -8.338 11.901 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -0.831 -6.283 11.707 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -1.976 -6.843 10.505 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -2.468 -7.800 13.300 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -2.688 -6.081 13.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -4.726 -7.296 12.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -4.178 -6.578 11.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -3.966 -8.244 11.447 1.00 0.00 H new ATOM 306 N SER A 73 0.392 -12.174 8.853 1.00 0.00 N ATOM 307 CA SER A 73 -0.029 -13.545 8.620 1.00 0.00 C ATOM 308 C SER A 73 0.435 -14.438 9.772 1.00 0.00 C ATOM 309 O SER A 73 1.342 -14.073 10.519 1.00 0.00 O ATOM 310 CB SER A 73 0.517 -14.069 7.290 1.00 0.00 C ATOM 311 OG SER A 73 -0.214 -13.563 6.176 1.00 0.00 O ATOM 0 H SER A 73 1.150 -11.852 8.251 1.00 0.00 H new ATOM 0 HA SER A 73 -1.118 -13.565 8.569 1.00 0.00 H new ATOM 0 HB2 SER A 73 1.566 -13.788 7.193 1.00 0.00 H new ATOM 0 HB3 SER A 73 0.477 -15.158 7.286 1.00 0.00 H new ATOM 0 HG SER A 73 0.166 -13.919 5.346 1.00 0.00 H new ATOM 317 N LYS A 74 -0.209 -15.591 9.881 1.00 0.00 N ATOM 318 CA LYS A 74 0.126 -16.539 10.930 1.00 0.00 C ATOM 319 C LYS A 74 1.295 -17.412 10.469 1.00 0.00 C ATOM 320 O LYS A 74 2.206 -17.697 11.245 1.00 0.00 O ATOM 321 CB LYS A 74 -1.111 -17.338 11.345 1.00 0.00 C ATOM 322 CG LYS A 74 -1.639 -16.864 12.701 1.00 0.00 C ATOM 323 CD LYS A 74 -2.145 -15.423 12.619 1.00 0.00 C ATOM 324 CE LYS A 74 -3.467 -15.262 13.372 1.00 0.00 C ATOM 325 NZ LYS A 74 -3.521 -13.948 14.050 1.00 0.00 N ATOM 0 H LYS A 74 -0.961 -15.890 9.260 1.00 0.00 H new ATOM 0 HA LYS A 74 0.454 -16.014 11.827 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -1.889 -17.229 10.589 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -0.863 -18.398 11.397 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -2.446 -17.518 13.030 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -0.848 -16.934 13.448 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -1.399 -14.748 13.038 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -2.280 -15.140 11.575 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -4.302 -15.354 12.677 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -3.574 -16.061 14.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -4.425 -13.855 14.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -2.736 -13.874 14.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -3.441 -13.189 13.343 1.00 0.00 H new ATOM 339 N PHE A 75 1.232 -17.811 9.207 1.00 0.00 N ATOM 340 CA PHE A 75 2.274 -18.645 8.633 1.00 0.00 C ATOM 341 C PHE A 75 2.791 -18.052 7.321 1.00 0.00 C ATOM 342 O PHE A 75 2.151 -17.181 6.735 1.00 0.00 O ATOM 343 CB PHE A 75 1.648 -20.012 8.349 1.00 0.00 C ATOM 344 CG PHE A 75 1.487 -20.893 9.590 1.00 0.00 C ATOM 345 CD1 PHE A 75 2.527 -21.658 10.020 1.00 0.00 C ATOM 346 CD2 PHE A 75 0.306 -20.911 10.263 1.00 0.00 C ATOM 347 CE1 PHE A 75 2.378 -22.475 11.171 1.00 0.00 C ATOM 348 CE2 PHE A 75 0.157 -21.729 11.414 1.00 0.00 C ATOM 349 CZ PHE A 75 1.196 -22.493 11.844 1.00 0.00 C ATOM 0 H PHE A 75 0.475 -17.572 8.566 1.00 0.00 H new ATOM 0 HA PHE A 75 3.114 -18.718 9.324 1.00 0.00 H new ATOM 0 HB2 PHE A 75 0.670 -19.864 7.892 1.00 0.00 H new ATOM 0 HB3 PHE A 75 2.264 -20.538 7.620 1.00 0.00 H new ATOM 0 HD1 PHE A 75 3.465 -21.643 9.486 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -0.519 -20.303 9.922 1.00 0.00 H new ATOM 0 HE1 PHE A 75 3.203 -23.082 11.513 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -0.782 -21.744 11.948 1.00 0.00 H new ATOM 0 HZ PHE A 75 1.083 -23.114 12.720 1.00 0.00 H new ATOM 359 N ASP A 76 3.945 -18.548 6.898 1.00 0.00 N ATOM 360 CA ASP A 76 4.555 -18.078 5.666 1.00 0.00 C ATOM 361 C ASP A 76 5.030 -19.280 4.847 1.00 0.00 C ATOM 362 O ASP A 76 4.810 -20.426 5.234 1.00 0.00 O ATOM 363 CB ASP A 76 5.769 -17.193 5.955 1.00 0.00 C ATOM 364 CG ASP A 76 6.802 -17.804 6.904 1.00 0.00 C ATOM 365 OD1 ASP A 76 6.420 -18.070 8.064 1.00 0.00 O ATOM 366 OD2 ASP A 76 7.951 -17.990 6.448 1.00 0.00 O ATOM 0 H ASP A 76 4.473 -19.271 7.387 1.00 0.00 H new ATOM 0 HA ASP A 76 3.810 -17.500 5.120 1.00 0.00 H new ATOM 0 HB2 ASP A 76 6.260 -16.956 5.011 1.00 0.00 H new ATOM 0 HB3 ASP A 76 5.421 -16.251 6.379 1.00 0.00 H new ATOM 371 N LYS A 77 5.673 -18.976 3.729 1.00 0.00 N ATOM 372 CA LYS A 77 6.181 -20.017 2.851 1.00 0.00 C ATOM 373 C LYS A 77 6.707 -21.178 3.697 1.00 0.00 C ATOM 374 O LYS A 77 7.147 -20.978 4.828 1.00 0.00 O ATOM 375 CB LYS A 77 7.217 -19.442 1.883 1.00 0.00 C ATOM 376 CG LYS A 77 8.588 -19.324 2.552 1.00 0.00 C ATOM 377 CD LYS A 77 9.541 -20.407 2.045 1.00 0.00 C ATOM 378 CE LYS A 77 10.963 -20.169 2.557 1.00 0.00 C ATOM 379 NZ LYS A 77 11.217 -20.972 3.774 1.00 0.00 N ATOM 0 H LYS A 77 5.854 -18.024 3.411 1.00 0.00 H new ATOM 0 HA LYS A 77 5.381 -20.414 2.226 1.00 0.00 H new ATOM 0 HB2 LYS A 77 7.292 -20.081 1.003 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.892 -18.461 1.537 1.00 0.00 H new ATOM 0 HG2 LYS A 77 9.011 -18.340 2.351 1.00 0.00 H new ATOM 0 HG3 LYS A 77 8.477 -19.409 3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 77 9.192 -21.386 2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 77 9.540 -20.416 0.955 1.00 0.00 H new ATOM 0 HE2 LYS A 77 11.683 -20.433 1.783 1.00 0.00 H new ATOM 0 HE3 LYS A 77 11.104 -19.111 2.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 12.186 -20.799 4.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 10.541 -20.701 4.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 11.102 -21.982 3.554 1.00 0.00 H new ATOM 393 N ASP A 78 6.645 -22.367 3.115 1.00 0.00 N ATOM 394 CA ASP A 78 7.109 -23.561 3.801 1.00 0.00 C ATOM 395 C ASP A 78 6.279 -23.772 5.069 1.00 0.00 C ATOM 396 O ASP A 78 6.634 -24.586 5.919 1.00 0.00 O ATOM 397 CB ASP A 78 8.576 -23.423 4.214 1.00 0.00 C ATOM 398 CG ASP A 78 9.040 -24.408 5.289 1.00 0.00 C ATOM 399 OD1 ASP A 78 8.905 -24.053 6.480 1.00 0.00 O ATOM 400 OD2 ASP A 78 9.520 -25.493 4.896 1.00 0.00 O ATOM 0 H ASP A 78 6.281 -22.529 2.176 1.00 0.00 H new ATOM 0 HA ASP A 78 7.003 -24.404 3.118 1.00 0.00 H new ATOM 0 HB2 ASP A 78 9.200 -23.552 3.330 1.00 0.00 H new ATOM 0 HB3 ASP A 78 8.742 -22.408 4.576 1.00 0.00 H new ATOM 405 N GLY A 79 5.190 -23.023 5.155 1.00 0.00 N ATOM 406 CA GLY A 79 4.306 -23.117 6.305 1.00 0.00 C ATOM 407 C GLY A 79 5.054 -22.790 7.599 1.00 0.00 C ATOM 408 O GLY A 79 4.855 -23.450 8.618 1.00 0.00 O ATOM 0 H GLY A 79 4.899 -22.348 4.447 1.00 0.00 H new ATOM 0 HA2 GLY A 79 3.468 -22.431 6.181 1.00 0.00 H new ATOM 0 HA3 GLY A 79 3.888 -24.122 6.366 1.00 0.00 H new ATOM 412 N ASN A 80 5.898 -21.773 7.516 1.00 0.00 N ATOM 413 CA ASN A 80 6.676 -21.350 8.668 1.00 0.00 C ATOM 414 C ASN A 80 5.827 -20.421 9.539 1.00 0.00 C ATOM 415 O ASN A 80 4.963 -19.707 9.032 1.00 0.00 O ATOM 416 CB ASN A 80 7.927 -20.582 8.236 1.00 0.00 C ATOM 417 CG ASN A 80 9.071 -21.541 7.903 1.00 0.00 C ATOM 418 OD1 ASN A 80 9.367 -21.601 6.608 1.00 0.00 O flip ATOM 419 ND2 ASN A 80 9.648 -22.184 8.765 1.00 0.00 N flip ATOM 0 H ASN A 80 6.061 -21.229 6.669 1.00 0.00 H new ATOM 0 HA ASN A 80 6.973 -22.242 9.220 1.00 0.00 H new ATOM 0 HB2 ASN A 80 7.698 -19.967 7.366 1.00 0.00 H new ATOM 0 HB3 ASN A 80 8.236 -19.905 9.032 1.00 0.00 H new ATOM 0 HD21 ASN A 80 9.371 -22.091 9.742 1.00 0.00 H new ATOM 0 HD22 ASN A 80 10.408 -22.814 8.508 1.00 0.00 H new ATOM 426 N PRO A 81 6.111 -20.461 10.868 1.00 0.00 N ATOM 427 CA PRO A 81 5.384 -19.631 11.814 1.00 0.00 C ATOM 428 C PRO A 81 5.838 -18.173 11.725 1.00 0.00 C ATOM 429 O PRO A 81 6.908 -17.821 12.218 1.00 0.00 O ATOM 430 CB PRO A 81 5.652 -20.256 13.173 1.00 0.00 C ATOM 431 CG PRO A 81 6.886 -21.126 12.995 1.00 0.00 C ATOM 432 CD PRO A 81 7.127 -21.294 11.504 1.00 0.00 C ATOM 0 HA PRO A 81 4.314 -19.599 11.610 1.00 0.00 H new ATOM 0 HB2 PRO A 81 5.820 -19.489 13.929 1.00 0.00 H new ATOM 0 HB3 PRO A 81 4.800 -20.849 13.505 1.00 0.00 H new ATOM 0 HG2 PRO A 81 7.751 -20.664 13.472 1.00 0.00 H new ATOM 0 HG3 PRO A 81 6.741 -22.096 13.470 1.00 0.00 H new ATOM 0 HD2 PRO A 81 8.132 -20.974 11.227 1.00 0.00 H new ATOM 0 HD3 PRO A 81 7.030 -22.337 11.202 1.00 0.00 H new ATOM 440 N LEU A 82 5.001 -17.363 11.094 1.00 0.00 N ATOM 441 CA LEU A 82 5.302 -15.950 10.935 1.00 0.00 C ATOM 442 C LEU A 82 5.953 -15.425 12.216 1.00 0.00 C ATOM 443 O LEU A 82 5.264 -15.127 13.190 1.00 0.00 O ATOM 444 CB LEU A 82 4.048 -15.178 10.521 1.00 0.00 C ATOM 445 CG LEU A 82 4.129 -14.434 9.186 1.00 0.00 C ATOM 446 CD1 LEU A 82 5.519 -13.831 8.978 1.00 0.00 C ATOM 447 CD2 LEU A 82 3.719 -15.344 8.026 1.00 0.00 C ATOM 0 H LEU A 82 4.114 -17.658 10.686 1.00 0.00 H new ATOM 0 HA LEU A 82 6.020 -15.802 10.128 1.00 0.00 H new ATOM 0 HB2 LEU A 82 3.213 -15.878 10.474 1.00 0.00 H new ATOM 0 HB3 LEU A 82 3.815 -14.456 11.303 1.00 0.00 H new ATOM 0 HG LEU A 82 3.420 -13.606 9.212 1.00 0.00 H new ATOM 0 HD11 LEU A 82 5.549 -13.308 8.022 1.00 0.00 H new ATOM 0 HD12 LEU A 82 5.735 -13.129 9.783 1.00 0.00 H new ATOM 0 HD13 LEU A 82 6.265 -14.626 8.980 1.00 0.00 H new ATOM 0 HD21 LEU A 82 3.785 -14.791 7.089 1.00 0.00 H new ATOM 0 HD22 LEU A 82 4.385 -16.206 7.987 1.00 0.00 H new ATOM 0 HD23 LEU A 82 2.694 -15.684 8.175 1.00 0.00 H new