USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 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 NoAdj-H: A 61 HIS HE2 : A 61 HIS NE2 : A 81 ZNZN :(H bumps) USER MOD Single : A 57 LYS NZ :NH3+ 161:sc= -0.0286 (180deg=-0.395) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot 56:sc= -4.77! USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot 16:sc= 0.00807 USER MOD Single : A 72 ASN : amide:sc= -0.8 X(o=-0.8,f=-1.1) USER MOD Single : A 73 GLN : amide:sc= -0.377 K(o=-0.38,f=-2.8!) USER MOD Single : A 75 ASN :FLIP amide:sc= -1.53! C(o=-3.1!,f=-1.5!) USER MOD Single : A 80 HIS :FLIP no HD1:sc= -0.0793 F(o=-0.7,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 49 53.226 -4.229 7.740 1.00 0.00 N ATOM 2 CA VAL A 49 53.089 -5.097 6.540 1.00 0.00 C ATOM 3 C VAL A 49 51.793 -5.912 6.622 1.00 0.00 C ATOM 4 O VAL A 49 51.813 -7.115 6.460 1.00 0.00 O ATOM 5 CB VAL A 49 54.281 -6.050 6.459 1.00 0.00 C ATOM 6 CG1 VAL A 49 54.318 -6.701 5.077 1.00 0.00 C ATOM 7 CG2 VAL A 49 55.578 -5.269 6.691 1.00 0.00 C ATOM 0 HA VAL A 49 53.060 -4.467 5.651 1.00 0.00 H new ATOM 0 HB VAL A 49 54.182 -6.822 7.222 1.00 0.00 H new ATOM 0 HG11 VAL A 49 55.168 -7.381 5.018 1.00 0.00 H new ATOM 0 HG12 VAL A 49 53.396 -7.258 4.912 1.00 0.00 H new ATOM 0 HG13 VAL A 49 54.417 -5.929 4.314 1.00 0.00 H new ATOM 0 HG21 VAL A 49 56.428 -5.949 6.633 1.00 0.00 H new ATOM 0 HG22 VAL A 49 55.679 -4.497 5.929 1.00 0.00 H new ATOM 0 HG23 VAL A 49 55.552 -4.804 7.677 1.00 0.00 H new ATOM 17 N PRO A 50 50.697 -5.230 6.849 1.00 0.00 N ATOM 18 CA PRO A 50 49.370 -5.868 6.929 1.00 0.00 C ATOM 19 C PRO A 50 48.889 -6.274 5.530 1.00 0.00 C ATOM 20 O PRO A 50 49.522 -5.961 4.541 1.00 0.00 O ATOM 21 CB PRO A 50 48.489 -4.787 7.560 1.00 0.00 C ATOM 22 CG PRO A 50 49.204 -3.432 7.317 1.00 0.00 C ATOM 23 CD PRO A 50 50.678 -3.762 7.043 1.00 0.00 C ATOM 0 HA PRO A 50 49.359 -6.789 7.512 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.496 -4.786 7.111 1.00 0.00 H new ATOM 0 HB3 PRO A 50 48.357 -4.969 8.627 1.00 0.00 H new ATOM 0 HG2 PRO A 50 48.761 -2.905 6.472 1.00 0.00 H new ATOM 0 HG3 PRO A 50 49.107 -2.781 8.185 1.00 0.00 H new ATOM 0 HD2 PRO A 50 51.044 -3.240 6.159 1.00 0.00 H new ATOM 0 HD3 PRO A 50 51.314 -3.463 7.876 1.00 0.00 H new ATOM 31 N GLY A 51 47.800 -6.999 5.430 1.00 0.00 N ATOM 32 CA GLY A 51 47.341 -7.441 4.075 1.00 0.00 C ATOM 33 C GLY A 51 45.817 -7.319 3.903 1.00 0.00 C ATOM 34 O GLY A 51 45.236 -6.281 4.143 1.00 0.00 O ATOM 0 H GLY A 51 47.219 -7.299 6.212 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.839 -6.842 3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.640 -8.476 3.913 1.00 0.00 H new ATOM 38 N LEU A 52 45.199 -8.387 3.435 1.00 0.00 N ATOM 39 CA LEU A 52 43.719 -8.417 3.158 1.00 0.00 C ATOM 40 C LEU A 52 42.967 -7.268 3.841 1.00 0.00 C ATOM 41 O LEU A 52 42.398 -6.420 3.195 1.00 0.00 O ATOM 42 CB LEU A 52 43.117 -9.734 3.638 1.00 0.00 C ATOM 43 CG LEU A 52 41.599 -9.652 3.482 1.00 0.00 C ATOM 44 CD1 LEU A 52 41.032 -11.031 3.141 1.00 0.00 C ATOM 45 CD2 LEU A 52 40.986 -9.147 4.779 1.00 0.00 C ATOM 0 H LEU A 52 45.675 -9.265 3.228 1.00 0.00 H new ATOM 0 HA LEU A 52 43.607 -8.309 2.079 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.514 -10.567 3.058 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.383 -9.916 4.679 1.00 0.00 H new ATOM 0 HG LEU A 52 41.356 -8.963 2.673 1.00 0.00 H new ATOM 0 HD11 LEU A 52 39.950 -10.963 3.032 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.469 -11.383 2.207 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.272 -11.731 3.941 1.00 0.00 H new ATOM 0 HD21 LEU A 52 39.903 -9.087 4.671 1.00 0.00 H new ATOM 0 HD22 LEU A 52 41.232 -9.833 5.589 1.00 0.00 H new ATOM 0 HD23 LEU A 52 41.383 -8.158 5.008 1.00 0.00 H new ATOM 57 N CYS A 53 42.972 -7.275 5.130 1.00 0.00 N ATOM 58 CA CYS A 53 42.283 -6.237 5.956 1.00 0.00 C ATOM 59 C CYS A 53 41.692 -6.889 7.215 1.00 0.00 C ATOM 60 O CYS A 53 40.895 -7.801 7.120 1.00 0.00 O ATOM 61 CB CYS A 53 41.162 -5.559 5.163 1.00 0.00 C ATOM 62 SG CYS A 53 40.349 -4.319 6.187 1.00 0.00 S ATOM 0 H CYS A 53 43.447 -7.989 5.682 1.00 0.00 H new ATOM 0 HA CYS A 53 43.016 -5.481 6.236 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.570 -5.092 4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.437 -6.303 4.833 1.00 0.00 H new ATOM 67 N PRO A 54 42.100 -6.394 8.367 1.00 0.00 N ATOM 68 CA PRO A 54 41.624 -6.903 9.668 1.00 0.00 C ATOM 69 C PRO A 54 40.237 -6.337 9.996 1.00 0.00 C ATOM 70 O PRO A 54 39.757 -6.441 11.106 1.00 0.00 O ATOM 71 CB PRO A 54 42.668 -6.385 10.661 1.00 0.00 C ATOM 72 CG PRO A 54 43.342 -5.165 9.990 1.00 0.00 C ATOM 73 CD PRO A 54 43.074 -5.288 8.478 1.00 0.00 C ATOM 0 HA PRO A 54 41.521 -7.988 9.688 1.00 0.00 H new ATOM 0 HB2 PRO A 54 42.200 -6.100 11.603 1.00 0.00 H new ATOM 0 HB3 PRO A 54 43.402 -7.157 10.890 1.00 0.00 H new ATOM 0 HG2 PRO A 54 42.933 -4.233 10.381 1.00 0.00 H new ATOM 0 HG3 PRO A 54 44.413 -5.154 10.194 1.00 0.00 H new ATOM 0 HD2 PRO A 54 42.671 -4.361 8.069 1.00 0.00 H new ATOM 0 HD3 PRO A 54 43.989 -5.508 7.929 1.00 0.00 H new ATOM 81 N ARG A 55 39.590 -5.748 9.030 1.00 0.00 N ATOM 82 CA ARG A 55 38.235 -5.182 9.260 1.00 0.00 C ATOM 83 C ARG A 55 37.262 -5.908 8.336 1.00 0.00 C ATOM 84 O ARG A 55 36.371 -6.606 8.780 1.00 0.00 O ATOM 85 CB ARG A 55 38.244 -3.687 8.930 1.00 0.00 C ATOM 86 CG ARG A 55 37.027 -3.014 9.567 1.00 0.00 C ATOM 87 CD ARG A 55 37.492 -1.873 10.473 1.00 0.00 C ATOM 88 NE ARG A 55 36.785 -1.960 11.781 1.00 0.00 N ATOM 89 CZ ARG A 55 36.988 -2.983 12.565 1.00 0.00 C ATOM 90 NH1 ARG A 55 38.175 -3.519 12.640 1.00 0.00 N ATOM 91 NH2 ARG A 55 36.005 -3.475 13.268 1.00 0.00 N ATOM 0 H ARG A 55 39.947 -5.634 8.081 1.00 0.00 H new ATOM 0 HA ARG A 55 37.937 -5.310 10.301 1.00 0.00 H new ATOM 0 HB2 ARG A 55 39.161 -3.228 9.300 1.00 0.00 H new ATOM 0 HB3 ARG A 55 38.228 -3.543 7.850 1.00 0.00 H new ATOM 0 HG2 ARG A 55 36.363 -2.630 8.792 1.00 0.00 H new ATOM 0 HG3 ARG A 55 36.456 -3.741 10.144 1.00 0.00 H new ATOM 0 HD2 ARG A 55 38.570 -1.931 10.625 1.00 0.00 H new ATOM 0 HD3 ARG A 55 37.288 -0.912 10.000 1.00 0.00 H new ATOM 0 HE ARG A 55 36.142 -1.220 12.064 1.00 0.00 H new ATOM 0 HH11 ARG A 55 38.942 -3.138 12.086 1.00 0.00 H new ATOM 0 HH12 ARG A 55 38.336 -4.319 13.252 1.00 0.00 H new ATOM 0 HH21 ARG A 55 35.075 -3.060 13.205 1.00 0.00 H new ATOM 0 HH22 ARG A 55 36.166 -4.275 13.880 1.00 0.00 H new ATOM 105 N CYS A 56 37.443 -5.775 7.050 1.00 0.00 N ATOM 106 CA CYS A 56 36.552 -6.484 6.106 1.00 0.00 C ATOM 107 C CYS A 56 37.254 -7.770 5.656 1.00 0.00 C ATOM 108 O CYS A 56 37.959 -8.402 6.417 1.00 0.00 O ATOM 109 CB CYS A 56 36.241 -5.585 4.895 1.00 0.00 C ATOM 110 SG CYS A 56 37.699 -5.452 3.823 1.00 0.00 S ATOM 0 H CYS A 56 38.171 -5.205 6.619 1.00 0.00 H new ATOM 0 HA CYS A 56 35.608 -6.730 6.592 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.403 -5.997 4.332 1.00 0.00 H new ATOM 0 HB3 CYS A 56 35.940 -4.595 5.236 1.00 0.00 H new ATOM 115 N LYS A 57 37.076 -8.152 4.432 1.00 0.00 N ATOM 116 CA LYS A 57 37.721 -9.368 3.914 1.00 0.00 C ATOM 117 C LYS A 57 37.652 -9.353 2.390 1.00 0.00 C ATOM 118 O LYS A 57 37.702 -10.384 1.749 1.00 0.00 O ATOM 119 CB LYS A 57 37.007 -10.610 4.455 1.00 0.00 C ATOM 120 CG LYS A 57 37.739 -11.122 5.697 1.00 0.00 C ATOM 121 CD LYS A 57 38.333 -12.502 5.404 1.00 0.00 C ATOM 122 CE LYS A 57 39.281 -12.904 6.536 1.00 0.00 C ATOM 123 NZ LYS A 57 38.560 -12.836 7.839 1.00 0.00 N ATOM 0 H LYS A 57 36.495 -7.657 3.755 1.00 0.00 H new ATOM 0 HA LYS A 57 38.762 -9.396 4.236 1.00 0.00 H new ATOM 0 HB2 LYS A 57 35.973 -10.369 4.703 1.00 0.00 H new ATOM 0 HB3 LYS A 57 36.978 -11.387 3.691 1.00 0.00 H new ATOM 0 HG2 LYS A 57 38.529 -10.426 5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 57 37.050 -11.182 6.540 1.00 0.00 H new ATOM 0 HD2 LYS A 57 37.536 -13.239 5.305 1.00 0.00 H new ATOM 0 HD3 LYS A 57 38.870 -12.484 4.456 1.00 0.00 H new ATOM 0 HE2 LYS A 57 39.656 -13.914 6.369 1.00 0.00 H new ATOM 0 HE3 LYS A 57 40.146 -12.241 6.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 39.072 -13.398 8.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 38.506 -11.847 8.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 37.599 -13.216 7.724 1.00 0.00 H new ATOM 137 N ARG A 58 37.518 -8.196 1.801 1.00 0.00 N ATOM 138 CA ARG A 58 37.423 -8.136 0.316 1.00 0.00 C ATOM 139 C ARG A 58 38.511 -7.225 -0.233 1.00 0.00 C ATOM 140 O ARG A 58 38.418 -6.735 -1.341 1.00 0.00 O ATOM 141 CB ARG A 58 36.061 -7.575 -0.085 1.00 0.00 C ATOM 142 CG ARG A 58 35.618 -8.208 -1.406 1.00 0.00 C ATOM 143 CD ARG A 58 34.090 -8.248 -1.470 1.00 0.00 C ATOM 144 NE ARG A 58 33.608 -7.263 -2.479 1.00 0.00 N ATOM 145 CZ ARG A 58 32.586 -7.553 -3.239 1.00 0.00 C ATOM 146 NH1 ARG A 58 31.374 -7.430 -2.773 1.00 0.00 N ATOM 147 NH2 ARG A 58 32.775 -7.963 -4.464 1.00 0.00 N ATOM 0 H ARG A 58 37.471 -7.297 2.280 1.00 0.00 H new ATOM 0 HA ARG A 58 37.546 -9.140 -0.089 1.00 0.00 H new ATOM 0 HB2 ARG A 58 35.327 -7.782 0.694 1.00 0.00 H new ATOM 0 HB3 ARG A 58 36.118 -6.492 -0.190 1.00 0.00 H new ATOM 0 HG2 ARG A 58 36.012 -7.635 -2.245 1.00 0.00 H new ATOM 0 HG3 ARG A 58 36.022 -9.217 -1.491 1.00 0.00 H new ATOM 0 HD2 ARG A 58 33.753 -9.250 -1.735 1.00 0.00 H new ATOM 0 HD3 ARG A 58 33.668 -8.018 -0.492 1.00 0.00 H new ATOM 0 HE ARG A 58 34.076 -6.362 -2.576 1.00 0.00 H new ATOM 0 HH11 ARG A 58 31.226 -7.108 -1.817 1.00 0.00 H new ATOM 0 HH12 ARG A 58 30.575 -7.656 -3.365 1.00 0.00 H new ATOM 0 HH21 ARG A 58 33.722 -8.058 -4.830 1.00 0.00 H new ATOM 0 HH22 ARG A 58 31.975 -8.189 -5.055 1.00 0.00 H new ATOM 161 N GLY A 59 39.541 -6.987 0.520 1.00 0.00 N ATOM 162 CA GLY A 59 40.616 -6.098 0.011 1.00 0.00 C ATOM 163 C GLY A 59 41.923 -6.449 0.696 1.00 0.00 C ATOM 164 O GLY A 59 42.080 -7.526 1.218 1.00 0.00 O ATOM 0 H GLY A 59 39.686 -7.364 1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 59 40.716 -6.211 -1.069 1.00 0.00 H new ATOM 0 HA3 GLY A 59 40.361 -5.055 0.200 1.00 0.00 H new ATOM 168 N LYS A 60 42.850 -5.535 0.691 1.00 0.00 N ATOM 169 CA LYS A 60 44.170 -5.749 1.334 1.00 0.00 C ATOM 170 C LYS A 60 44.574 -4.425 1.961 1.00 0.00 C ATOM 171 O LYS A 60 45.206 -3.599 1.333 1.00 0.00 O ATOM 172 CB LYS A 60 45.201 -6.163 0.284 1.00 0.00 C ATOM 173 CG LYS A 60 44.592 -6.080 -1.118 1.00 0.00 C ATOM 174 CD LYS A 60 45.700 -6.172 -2.166 1.00 0.00 C ATOM 175 CE LYS A 60 45.520 -7.453 -2.980 1.00 0.00 C ATOM 176 NZ LYS A 60 46.663 -7.608 -3.923 1.00 0.00 N ATOM 0 H LYS A 60 42.741 -4.620 0.253 1.00 0.00 H new ATOM 0 HA LYS A 60 44.116 -6.538 2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 60 46.075 -5.515 0.347 1.00 0.00 H new ATOM 0 HB3 LYS A 60 45.542 -7.179 0.480 1.00 0.00 H new ATOM 0 HG2 LYS A 60 43.874 -6.888 -1.262 1.00 0.00 H new ATOM 0 HG3 LYS A 60 44.046 -5.144 -1.233 1.00 0.00 H new ATOM 0 HD2 LYS A 60 45.668 -5.303 -2.823 1.00 0.00 H new ATOM 0 HD3 LYS A 60 46.676 -6.170 -1.681 1.00 0.00 H new ATOM 0 HE2 LYS A 60 45.465 -8.314 -2.314 1.00 0.00 H new ATOM 0 HE3 LYS A 60 44.581 -7.416 -3.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 46.540 -8.480 -4.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 46.696 -6.791 -4.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 47.552 -7.662 -3.385 1.00 0.00 H new ATOM 190 N HIS A 61 44.185 -4.189 3.185 1.00 0.00 N ATOM 191 CA HIS A 61 44.533 -2.885 3.801 1.00 0.00 C ATOM 192 C HIS A 61 44.107 -2.820 5.252 1.00 0.00 C ATOM 193 O HIS A 61 43.729 -3.789 5.856 1.00 0.00 O ATOM 194 CB HIS A 61 43.802 -1.785 3.086 1.00 0.00 C ATOM 195 CG HIS A 61 42.376 -2.237 2.873 1.00 0.00 C ATOM 196 ND1 HIS A 61 41.897 -2.649 1.633 1.00 0.00 N ATOM 197 CD2 HIS A 61 41.326 -2.390 3.747 1.00 0.00 C ATOM 198 CE1 HIS A 61 40.610 -3.026 1.799 1.00 0.00 C ATOM 199 NE2 HIS A 61 40.219 -2.879 3.069 1.00 0.00 N ATOM 0 H HIS A 61 43.652 -4.831 3.772 1.00 0.00 H new ATOM 0 HA HIS A 61 45.615 -2.773 3.728 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.828 -0.866 3.672 1.00 0.00 H new ATOM 0 HB3 HIS A 61 44.280 -1.567 2.131 1.00 0.00 H new ATOM 0 HD1 HIS A 61 42.422 -2.664 0.758 1.00 0.00 H new ATOM 0 HD2 HIS A 61 41.358 -2.164 4.803 1.00 0.00 H new ATOM 0 HE1 HIS A 61 39.978 -3.399 1.007 1.00 0.00 H new ATOM 207 N TRP A 62 44.264 -1.667 5.831 1.00 0.00 N ATOM 208 CA TRP A 62 43.975 -1.499 7.269 1.00 0.00 C ATOM 209 C TRP A 62 42.658 -0.748 7.485 1.00 0.00 C ATOM 210 O TRP A 62 42.062 -0.230 6.563 1.00 0.00 O ATOM 211 CB TRP A 62 45.142 -0.721 7.897 1.00 0.00 C ATOM 212 CG TRP A 62 46.283 -0.612 6.915 1.00 0.00 C ATOM 213 CD1 TRP A 62 46.950 0.522 6.614 1.00 0.00 C ATOM 214 CD2 TRP A 62 46.866 -1.657 6.082 1.00 0.00 C ATOM 215 NE1 TRP A 62 47.916 0.237 5.661 1.00 0.00 N ATOM 216 CE2 TRP A 62 47.898 -1.096 5.297 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.596 -3.024 5.939 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.635 -1.877 4.397 1.00 0.00 C ATOM 219 CZ3 TRP A 62 47.320 -3.805 5.036 1.00 0.00 C ATOM 220 CH2 TRP A 62 48.337 -3.237 4.265 1.00 0.00 C ATOM 0 H TRP A 62 44.586 -0.823 5.357 1.00 0.00 H new ATOM 0 HA TRP A 62 43.870 -2.477 7.739 1.00 0.00 H new ATOM 0 HB2 TRP A 62 44.809 0.274 8.191 1.00 0.00 H new ATOM 0 HB3 TRP A 62 45.479 -1.225 8.803 1.00 0.00 H new ATOM 0 HD1 TRP A 62 46.762 1.494 7.046 1.00 0.00 H new ATOM 0 HE1 TRP A 62 48.561 0.927 5.276 1.00 0.00 H new ATOM 0 HE3 TRP A 62 45.818 -3.479 6.534 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 49.426 -1.433 3.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 47.092 -4.856 4.933 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.892 -3.847 3.568 1.00 0.00 H new ATOM 231 N ALA A 63 42.201 -0.702 8.709 1.00 0.00 N ATOM 232 CA ALA A 63 40.920 -0.003 9.013 1.00 0.00 C ATOM 233 C ALA A 63 40.975 1.439 8.509 1.00 0.00 C ATOM 234 O ALA A 63 40.231 1.823 7.629 1.00 0.00 O ATOM 235 CB ALA A 63 40.694 -0.003 10.526 1.00 0.00 C ATOM 0 H ALA A 63 42.664 -1.122 9.515 1.00 0.00 H new ATOM 0 HA ALA A 63 40.102 -0.522 8.515 1.00 0.00 H new ATOM 0 HB1 ALA A 63 39.758 0.507 10.754 1.00 0.00 H new ATOM 0 HB2 ALA A 63 40.644 -1.030 10.886 1.00 0.00 H new ATOM 0 HB3 ALA A 63 41.518 0.514 11.017 1.00 0.00 H new ATOM 241 N ASN A 64 41.845 2.243 9.067 1.00 0.00 N ATOM 242 CA ASN A 64 41.945 3.665 8.624 1.00 0.00 C ATOM 243 C ASN A 64 41.820 3.733 7.103 1.00 0.00 C ATOM 244 O ASN A 64 41.176 4.607 6.559 1.00 0.00 O ATOM 245 CB ASN A 64 43.296 4.239 9.050 1.00 0.00 C ATOM 246 CG ASN A 64 43.076 5.524 9.850 1.00 0.00 C ATOM 247 OD1 ASN A 64 42.887 5.480 11.050 1.00 0.00 O ATOM 248 ND2 ASN A 64 43.091 6.675 9.234 1.00 0.00 N ATOM 0 H ASN A 64 42.490 1.975 9.810 1.00 0.00 H new ATOM 0 HA ASN A 64 41.144 4.245 9.082 1.00 0.00 H new ATOM 0 HB2 ASN A 64 43.838 3.511 9.653 1.00 0.00 H new ATOM 0 HB3 ASN A 64 43.908 4.445 8.172 1.00 0.00 H new ATOM 0 HD21 ASN A 64 42.944 7.537 9.760 1.00 0.00 H new ATOM 0 HD22 ASN A 64 43.250 6.713 8.227 1.00 0.00 H new ATOM 255 N GLU A 65 42.428 2.810 6.414 1.00 0.00 N ATOM 256 CA GLU A 65 42.344 2.808 4.929 1.00 0.00 C ATOM 257 C GLU A 65 41.574 1.566 4.476 1.00 0.00 C ATOM 258 O GLU A 65 42.088 0.732 3.756 1.00 0.00 O ATOM 259 CB GLU A 65 43.757 2.778 4.345 1.00 0.00 C ATOM 260 CG GLU A 65 43.681 2.804 2.818 1.00 0.00 C ATOM 261 CD GLU A 65 44.802 1.938 2.240 1.00 0.00 C ATOM 262 OE1 GLU A 65 45.918 2.423 2.163 1.00 0.00 O ATOM 263 OE2 GLU A 65 44.524 0.805 1.885 1.00 0.00 O ATOM 0 H GLU A 65 42.982 2.054 6.817 1.00 0.00 H new ATOM 0 HA GLU A 65 41.829 3.704 4.583 1.00 0.00 H new ATOM 0 HB2 GLU A 65 44.329 3.633 4.705 1.00 0.00 H new ATOM 0 HB3 GLU A 65 44.280 1.882 4.678 1.00 0.00 H new ATOM 0 HG2 GLU A 65 42.712 2.434 2.485 1.00 0.00 H new ATOM 0 HG3 GLU A 65 43.773 3.828 2.455 1.00 0.00 H new ATOM 270 N CYS A 66 40.346 1.428 4.902 1.00 0.00 N ATOM 271 CA CYS A 66 39.550 0.233 4.506 1.00 0.00 C ATOM 272 C CYS A 66 38.182 0.668 3.976 1.00 0.00 C ATOM 273 O CYS A 66 37.695 1.743 4.266 1.00 0.00 O ATOM 274 CB CYS A 66 39.364 -0.678 5.731 1.00 0.00 C ATOM 275 SG CYS A 66 38.004 -1.852 5.451 1.00 0.00 S ATOM 0 H CYS A 66 39.862 2.092 5.507 1.00 0.00 H new ATOM 0 HA CYS A 66 40.077 -0.309 3.721 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.287 -1.222 5.930 1.00 0.00 H new ATOM 0 HB3 CYS A 66 39.154 -0.073 6.613 1.00 0.00 H new ATOM 280 N LYS A 67 37.555 -0.186 3.217 1.00 0.00 N ATOM 281 CA LYS A 67 36.209 0.122 2.671 1.00 0.00 C ATOM 282 C LYS A 67 35.518 -1.192 2.358 1.00 0.00 C ATOM 283 O LYS A 67 36.156 -2.191 2.091 1.00 0.00 O ATOM 284 CB LYS A 67 36.335 0.971 1.404 1.00 0.00 C ATOM 285 CG LYS A 67 35.545 2.270 1.578 1.00 0.00 C ATOM 286 CD LYS A 67 35.997 3.284 0.526 1.00 0.00 C ATOM 287 CE LYS A 67 36.938 4.306 1.170 1.00 0.00 C ATOM 288 NZ LYS A 67 36.540 5.680 0.752 1.00 0.00 N ATOM 0 H LYS A 67 37.926 -1.098 2.949 1.00 0.00 H new ATOM 0 HA LYS A 67 35.627 0.688 3.398 1.00 0.00 H new ATOM 0 HB2 LYS A 67 37.383 1.194 1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 67 35.959 0.417 0.544 1.00 0.00 H new ATOM 0 HG2 LYS A 67 34.477 2.076 1.477 1.00 0.00 H new ATOM 0 HG3 LYS A 67 35.702 2.673 2.579 1.00 0.00 H new ATOM 0 HD2 LYS A 67 36.504 2.773 -0.292 1.00 0.00 H new ATOM 0 HD3 LYS A 67 35.132 3.790 0.098 1.00 0.00 H new ATOM 0 HE2 LYS A 67 36.899 4.219 2.256 1.00 0.00 H new ATOM 0 HE3 LYS A 67 37.967 4.107 0.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 37.179 6.375 1.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 36.599 5.759 -0.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 35.564 5.867 1.058 1.00 0.00 H new ATOM 302 N SER A 68 34.225 -1.221 2.430 1.00 0.00 N ATOM 303 CA SER A 68 33.524 -2.497 2.184 1.00 0.00 C ATOM 304 C SER A 68 32.035 -2.240 1.957 1.00 0.00 C ATOM 305 O SER A 68 31.195 -2.689 2.711 1.00 0.00 O ATOM 306 CB SER A 68 33.737 -3.363 3.419 1.00 0.00 C ATOM 307 OG SER A 68 34.449 -4.538 3.054 1.00 0.00 O ATOM 0 H SER A 68 33.628 -0.423 2.647 1.00 0.00 H new ATOM 0 HA SER A 68 33.910 -2.995 1.295 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.293 -2.808 4.175 1.00 0.00 H new ATOM 0 HB3 SER A 68 32.777 -3.629 3.861 1.00 0.00 H new ATOM 0 HG SER A 68 35.288 -4.288 2.613 1.00 0.00 H new ATOM 313 N LYS A 69 31.701 -1.524 0.916 1.00 0.00 N ATOM 314 CA LYS A 69 30.267 -1.241 0.635 1.00 0.00 C ATOM 315 C LYS A 69 29.492 -2.558 0.602 1.00 0.00 C ATOM 316 O LYS A 69 29.348 -3.182 -0.431 1.00 0.00 O ATOM 317 CB LYS A 69 30.139 -0.538 -0.718 1.00 0.00 C ATOM 318 CG LYS A 69 30.061 0.974 -0.502 1.00 0.00 C ATOM 319 CD LYS A 69 31.367 1.469 0.121 1.00 0.00 C ATOM 320 CE LYS A 69 31.128 2.817 0.803 1.00 0.00 C ATOM 321 NZ LYS A 69 30.980 2.611 2.271 1.00 0.00 N ATOM 0 H LYS A 69 32.361 -1.124 0.249 1.00 0.00 H new ATOM 0 HA LYS A 69 29.862 -0.597 1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 69 30.994 -0.782 -1.349 1.00 0.00 H new ATOM 0 HB3 LYS A 69 29.248 -0.888 -1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 69 29.885 1.479 -1.452 1.00 0.00 H new ATOM 0 HG3 LYS A 69 29.221 1.216 0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 69 31.735 0.743 0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 69 32.134 1.569 -0.647 1.00 0.00 H new ATOM 0 HE2 LYS A 69 31.960 3.491 0.602 1.00 0.00 H new ATOM 0 HE3 LYS A 69 30.232 3.287 0.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 30.817 3.527 2.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 30.172 1.982 2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 31.847 2.180 2.650 1.00 0.00 H new ATOM 335 N THR A 70 28.993 -2.985 1.728 1.00 0.00 N ATOM 336 CA THR A 70 28.230 -4.262 1.772 1.00 0.00 C ATOM 337 C THR A 70 26.990 -4.070 2.651 1.00 0.00 C ATOM 338 O THR A 70 25.918 -4.550 2.341 1.00 0.00 O ATOM 339 CB THR A 70 29.134 -5.365 2.341 1.00 0.00 C ATOM 340 OG1 THR A 70 29.988 -5.846 1.314 1.00 0.00 O ATOM 341 CG2 THR A 70 28.293 -6.518 2.877 1.00 0.00 C ATOM 0 H THR A 70 29.081 -2.503 2.622 1.00 0.00 H new ATOM 0 HA THR A 70 27.910 -4.552 0.771 1.00 0.00 H new ATOM 0 HB THR A 70 29.726 -4.951 3.157 1.00 0.00 H new ATOM 0 HG1 THR A 70 29.993 -5.210 0.568 1.00 0.00 H new ATOM 0 HG21 THR A 70 28.949 -7.292 3.277 1.00 0.00 H new ATOM 0 HG22 THR A 70 27.638 -6.153 3.668 1.00 0.00 H new ATOM 0 HG23 THR A 70 27.690 -6.935 2.070 1.00 0.00 H new ATOM 349 N ASP A 71 27.124 -3.359 3.737 1.00 0.00 N ATOM 350 CA ASP A 71 25.949 -3.122 4.625 1.00 0.00 C ATOM 351 C ASP A 71 26.101 -1.764 5.320 1.00 0.00 C ATOM 352 O ASP A 71 26.645 -0.833 4.762 1.00 0.00 O ATOM 353 CB ASP A 71 25.859 -4.235 5.670 1.00 0.00 C ATOM 354 CG ASP A 71 24.403 -4.411 6.107 1.00 0.00 C ATOM 355 OD1 ASP A 71 23.576 -3.625 5.675 1.00 0.00 O ATOM 356 OD2 ASP A 71 24.142 -5.329 6.867 1.00 0.00 O ATOM 0 H ASP A 71 27.996 -2.932 4.048 1.00 0.00 H new ATOM 0 HA ASP A 71 25.037 -3.121 4.028 1.00 0.00 H new ATOM 0 HB2 ASP A 71 26.241 -5.168 5.256 1.00 0.00 H new ATOM 0 HB3 ASP A 71 26.481 -3.991 6.531 1.00 0.00 H new ATOM 361 N ASN A 72 25.619 -1.638 6.528 1.00 0.00 N ATOM 362 CA ASN A 72 25.736 -0.331 7.239 1.00 0.00 C ATOM 363 C ASN A 72 26.397 -0.530 8.607 1.00 0.00 C ATOM 364 O ASN A 72 26.054 0.126 9.569 1.00 0.00 O ATOM 365 CB ASN A 72 24.340 0.275 7.421 1.00 0.00 C ATOM 366 CG ASN A 72 23.629 -0.392 8.605 1.00 0.00 C ATOM 367 OD1 ASN A 72 23.438 0.221 9.636 1.00 0.00 O ATOM 368 ND2 ASN A 72 23.230 -1.630 8.500 1.00 0.00 N ATOM 0 H ASN A 72 25.152 -2.379 7.051 1.00 0.00 H new ATOM 0 HA ASN A 72 26.353 0.344 6.647 1.00 0.00 H new ATOM 0 HB2 ASN A 72 24.420 1.349 7.592 1.00 0.00 H new ATOM 0 HB3 ASN A 72 23.754 0.140 6.512 1.00 0.00 H new ATOM 0 HD21 ASN A 72 22.758 -2.082 9.283 1.00 0.00 H new ATOM 0 HD22 ASN A 72 23.390 -2.146 7.635 1.00 0.00 H new ATOM 375 N GLN A 73 27.338 -1.426 8.704 1.00 0.00 N ATOM 376 CA GLN A 73 28.012 -1.659 10.004 1.00 0.00 C ATOM 377 C GLN A 73 29.503 -1.367 9.853 1.00 0.00 C ATOM 378 O GLN A 73 29.972 -0.284 10.135 1.00 0.00 O ATOM 379 CB GLN A 73 27.824 -3.118 10.404 1.00 0.00 C ATOM 380 CG GLN A 73 26.378 -3.345 10.845 1.00 0.00 C ATOM 381 CD GLN A 73 25.784 -4.524 10.074 1.00 0.00 C ATOM 382 OE1 GLN A 73 26.504 -5.291 9.465 1.00 0.00 O ATOM 383 NE2 GLN A 73 24.493 -4.703 10.075 1.00 0.00 N ATOM 0 H GLN A 73 27.668 -2.008 7.934 1.00 0.00 H new ATOM 0 HA GLN A 73 27.586 -1.008 10.767 1.00 0.00 H new ATOM 0 HB2 GLN A 73 28.066 -3.770 9.565 1.00 0.00 H new ATOM 0 HB3 GLN A 73 28.507 -3.375 11.214 1.00 0.00 H new ATOM 0 HG2 GLN A 73 26.341 -3.543 11.916 1.00 0.00 H new ATOM 0 HG3 GLN A 73 25.788 -2.446 10.666 1.00 0.00 H new ATOM 0 HE21 GLN A 73 23.889 -4.059 10.586 1.00 0.00 H new ATOM 0 HE22 GLN A 73 24.086 -5.487 9.565 1.00 0.00 H new ATOM 392 N GLY A 74 30.248 -2.334 9.400 1.00 0.00 N ATOM 393 CA GLY A 74 31.709 -2.136 9.216 1.00 0.00 C ATOM 394 C GLY A 74 32.220 -3.179 8.226 1.00 0.00 C ATOM 395 O GLY A 74 32.841 -2.858 7.233 1.00 0.00 O ATOM 0 H GLY A 74 29.904 -3.260 9.148 1.00 0.00 H new ATOM 0 HA2 GLY A 74 31.911 -1.131 8.845 1.00 0.00 H new ATOM 0 HA3 GLY A 74 32.227 -2.234 10.170 1.00 0.00 H new ATOM 399 N ASN A 75 31.955 -4.429 8.489 1.00 0.00 N ATOM 400 CA ASN A 75 32.408 -5.495 7.579 1.00 0.00 C ATOM 401 C ASN A 75 31.329 -6.575 7.490 1.00 0.00 C ATOM 402 O ASN A 75 31.446 -7.628 8.073 1.00 0.00 O ATOM 403 CB ASN A 75 33.671 -6.109 8.122 1.00 0.00 C ATOM 404 CG ASN A 75 33.395 -6.753 9.481 1.00 0.00 C ATOM 405 OD1 ASN A 75 33.009 -6.007 10.476 1.00 0.00 O flip ATOM 406 ND2 ASN A 75 33.531 -7.951 9.636 1.00 0.00 N flip ATOM 0 H ASN A 75 31.438 -4.751 9.307 1.00 0.00 H new ATOM 0 HA ASN A 75 32.595 -5.076 6.590 1.00 0.00 H new ATOM 0 HB2 ASN A 75 34.050 -6.857 7.426 1.00 0.00 H new ATOM 0 HB3 ASN A 75 34.443 -5.346 8.222 1.00 0.00 H new ATOM 0 HD21 ASN A 75 33.833 -8.535 8.856 1.00 0.00 H new ATOM 0 HD22 ASN A 75 33.343 -8.372 10.546 1.00 0.00 H new ATOM 413 N PRO A 76 30.312 -6.275 6.750 1.00 0.00 N ATOM 414 CA PRO A 76 29.170 -7.167 6.549 1.00 0.00 C ATOM 415 C PRO A 76 29.478 -8.046 5.353 1.00 0.00 C ATOM 416 O PRO A 76 28.602 -8.611 4.729 1.00 0.00 O ATOM 417 CB PRO A 76 28.038 -6.192 6.219 1.00 0.00 C ATOM 418 CG PRO A 76 28.719 -4.904 5.674 1.00 0.00 C ATOM 419 CD PRO A 76 30.217 -5.019 6.011 1.00 0.00 C ATOM 0 HA PRO A 76 28.933 -7.816 7.392 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.361 -6.618 5.478 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.443 -5.972 7.105 1.00 0.00 H new ATOM 0 HG2 PRO A 76 28.570 -4.813 4.598 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.287 -4.014 6.132 1.00 0.00 H new ATOM 0 HD2 PRO A 76 30.830 -5.038 5.110 1.00 0.00 H new ATOM 0 HD3 PRO A 76 30.558 -4.175 6.611 1.00 0.00 H new ATOM 427 N ILE A 77 30.733 -8.122 5.011 1.00 0.00 N ATOM 428 CA ILE A 77 31.132 -8.907 3.822 1.00 0.00 C ATOM 429 C ILE A 77 30.603 -10.344 3.951 1.00 0.00 C ATOM 430 O ILE A 77 31.066 -11.090 4.791 1.00 0.00 O ATOM 431 CB ILE A 77 32.664 -8.950 3.679 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.319 -7.716 4.321 1.00 0.00 C ATOM 433 CG2 ILE A 77 33.030 -8.983 2.195 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.687 -6.434 3.772 1.00 0.00 C ATOM 0 H ILE A 77 31.500 -7.670 5.509 1.00 0.00 H new ATOM 0 HA ILE A 77 30.709 -8.427 2.940 1.00 0.00 H new ATOM 0 HB ILE A 77 33.028 -9.843 4.187 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.199 -7.754 5.404 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.390 -7.717 4.119 1.00 0.00 H new ATOM 0 HG21 ILE A 77 34.114 -9.013 2.088 1.00 0.00 H new ATOM 0 HG22 ILE A 77 32.595 -9.869 1.733 1.00 0.00 H new ATOM 0 HG23 ILE A 77 32.642 -8.090 1.705 1.00 0.00 H new ATOM 0 HD11 ILE A 77 33.160 -5.568 4.235 1.00 0.00 H new ATOM 0 HD12 ILE A 77 32.830 -6.391 2.692 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.621 -6.429 3.997 1.00 0.00 H new ATOM 446 N PRO A 78 29.649 -10.698 3.121 1.00 0.00 N ATOM 447 CA PRO A 78 29.051 -12.047 3.137 1.00 0.00 C ATOM 448 C PRO A 78 29.983 -13.151 2.578 1.00 0.00 C ATOM 449 O PRO A 78 29.892 -14.278 3.026 1.00 0.00 O ATOM 450 CB PRO A 78 27.781 -11.892 2.293 1.00 0.00 C ATOM 451 CG PRO A 78 27.987 -10.643 1.409 1.00 0.00 C ATOM 452 CD PRO A 78 29.076 -9.795 2.098 1.00 0.00 C ATOM 0 HA PRO A 78 28.854 -12.381 4.156 1.00 0.00 H new ATOM 0 HB2 PRO A 78 27.613 -12.777 1.680 1.00 0.00 H new ATOM 0 HB3 PRO A 78 26.904 -11.775 2.930 1.00 0.00 H new ATOM 0 HG2 PRO A 78 28.295 -10.926 0.402 1.00 0.00 H new ATOM 0 HG3 PRO A 78 27.059 -10.079 1.312 1.00 0.00 H new ATOM 0 HD2 PRO A 78 29.834 -9.467 1.387 1.00 0.00 H new ATOM 0 HD3 PRO A 78 28.654 -8.898 2.551 1.00 0.00 H new ATOM 460 N PRO A 79 30.850 -12.840 1.628 1.00 0.00 N ATOM 461 CA PRO A 79 31.762 -13.853 1.058 1.00 0.00 C ATOM 462 C PRO A 79 32.925 -14.134 2.015 1.00 0.00 C ATOM 463 O PRO A 79 33.004 -13.578 3.094 1.00 0.00 O ATOM 464 CB PRO A 79 32.268 -13.207 -0.231 1.00 0.00 C ATOM 465 CG PRO A 79 32.086 -11.684 -0.053 1.00 0.00 C ATOM 466 CD PRO A 79 31.014 -11.495 1.036 1.00 0.00 C ATOM 0 HA PRO A 79 31.272 -14.811 0.885 1.00 0.00 H new ATOM 0 HB2 PRO A 79 33.315 -13.456 -0.406 1.00 0.00 H new ATOM 0 HB3 PRO A 79 31.707 -13.568 -1.093 1.00 0.00 H new ATOM 0 HG2 PRO A 79 33.024 -11.213 0.241 1.00 0.00 H new ATOM 0 HG3 PRO A 79 31.775 -11.219 -0.988 1.00 0.00 H new ATOM 0 HD2 PRO A 79 31.331 -10.768 1.784 1.00 0.00 H new ATOM 0 HD3 PRO A 79 30.078 -11.130 0.613 1.00 0.00 H new ATOM 474 N HIS A 80 33.825 -14.994 1.626 1.00 0.00 N ATOM 475 CA HIS A 80 34.982 -15.316 2.508 1.00 0.00 C ATOM 476 C HIS A 80 36.226 -14.581 2.005 1.00 0.00 C ATOM 477 O HIS A 80 36.068 -13.522 1.421 1.00 0.00 O ATOM 478 CB HIS A 80 35.233 -16.825 2.480 1.00 0.00 C ATOM 479 CG HIS A 80 34.114 -17.532 3.195 1.00 0.00 C ATOM 480 ND1 HIS A 80 32.764 -17.286 3.258 1.00 0.00 N flip ATOM 481 CD2 HIS A 80 34.331 -18.655 3.977 1.00 0.00 C flip ATOM 482 CE1 HIS A 80 32.152 -18.239 4.065 1.00 0.00 C flip ATOM 483 NE2 HIS A 80 33.140 -19.041 4.471 1.00 0.00 N flip ATOM 484 OXT HIS A 80 37.315 -15.090 2.214 1.00 0.00 O ATOM 0 H HIS A 80 33.809 -15.489 0.734 1.00 0.00 H new ATOM 0 HA HIS A 80 34.764 -15.001 3.528 1.00 0.00 H new ATOM 0 HB2 HIS A 80 35.299 -17.175 1.450 1.00 0.00 H new ATOM 0 HB3 HIS A 80 36.186 -17.055 2.956 1.00 0.00 H new ATOM 0 HD2 HIS A 80 35.282 -19.133 4.157 1.00 0.00 H new ATOM 0 HE1 HIS A 80 31.103 -18.314 4.311 1.00 0.00 H new ATOM 0 HE2 HIS A 80 33.008 -19.848 5.081 1.00 0.00 H new TER 492 HIS A 80 HETATM 493 ZN ZN A 81 39.005 -3.656 4.460 1.00 0.00 ZN