USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.157) USER MOD Single : A 64 ASN : amide:sc= -0.226 X(o=-0.23,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot 71:sc= -0.366 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 GLN : amide:sc= -0.336 X(o=-0.34,f=-0.32) USER MOD Single : A 75 ASN : amide:sc= -1.71 X(o=-1.7,f=-1.7!) USER MOD Single : A 80 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 49 51.953 -3.113 3.466 1.00 0.00 N ATOM 2 CA VAL A 49 52.662 -4.296 4.025 1.00 0.00 C ATOM 3 C VAL A 49 51.666 -5.437 4.277 1.00 0.00 C ATOM 4 O VAL A 49 51.740 -6.469 3.637 1.00 0.00 O ATOM 5 CB VAL A 49 53.435 -3.936 5.303 1.00 0.00 C ATOM 6 CG1 VAL A 49 54.923 -4.209 5.082 1.00 0.00 C ATOM 7 CG2 VAL A 49 53.250 -2.451 5.648 1.00 0.00 C ATOM 0 HA VAL A 49 53.396 -4.634 3.293 1.00 0.00 H new ATOM 0 HB VAL A 49 53.053 -4.542 6.125 1.00 0.00 H new ATOM 0 HG11 VAL A 49 55.478 -3.956 5.986 1.00 0.00 H new ATOM 0 HG12 VAL A 49 55.069 -5.264 4.851 1.00 0.00 H new ATOM 0 HG13 VAL A 49 55.285 -3.602 4.252 1.00 0.00 H new ATOM 0 HG21 VAL A 49 53.805 -2.217 6.556 1.00 0.00 H new ATOM 0 HG22 VAL A 49 53.621 -1.838 4.827 1.00 0.00 H new ATOM 0 HG23 VAL A 49 52.192 -2.243 5.806 1.00 0.00 H new ATOM 17 N PRO A 50 50.740 -5.205 5.163 1.00 0.00 N ATOM 18 CA PRO A 50 49.678 -6.180 5.481 1.00 0.00 C ATOM 19 C PRO A 50 48.741 -6.340 4.278 1.00 0.00 C ATOM 20 O PRO A 50 48.947 -5.732 3.248 1.00 0.00 O ATOM 21 CB PRO A 50 49.008 -5.586 6.729 1.00 0.00 C ATOM 22 CG PRO A 50 49.401 -4.086 6.773 1.00 0.00 C ATOM 23 CD PRO A 50 50.666 -3.947 5.918 1.00 0.00 C ATOM 0 HA PRO A 50 50.030 -7.192 5.682 1.00 0.00 H new ATOM 0 HB2 PRO A 50 47.925 -5.701 6.679 1.00 0.00 H new ATOM 0 HB3 PRO A 50 49.342 -6.100 7.630 1.00 0.00 H new ATOM 0 HG2 PRO A 50 48.597 -3.462 6.382 1.00 0.00 H new ATOM 0 HG3 PRO A 50 49.587 -3.763 7.797 1.00 0.00 H new ATOM 0 HD2 PRO A 50 50.602 -3.087 5.251 1.00 0.00 H new ATOM 0 HD3 PRO A 50 51.551 -3.804 6.538 1.00 0.00 H new ATOM 31 N GLY A 51 47.757 -7.195 4.354 1.00 0.00 N ATOM 32 CA GLY A 51 46.892 -7.400 3.149 1.00 0.00 C ATOM 33 C GLY A 51 45.390 -7.390 3.470 1.00 0.00 C ATOM 34 O GLY A 51 44.905 -6.557 4.208 1.00 0.00 O ATOM 0 H GLY A 51 47.515 -7.750 5.175 1.00 0.00 H new ATOM 0 HA2 GLY A 51 47.106 -6.619 2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 51 47.150 -8.351 2.682 1.00 0.00 H new ATOM 38 N LEU A 52 44.674 -8.319 2.856 1.00 0.00 N ATOM 39 CA LEU A 52 43.185 -8.454 2.997 1.00 0.00 C ATOM 40 C LEU A 52 42.578 -7.330 3.826 1.00 0.00 C ATOM 41 O LEU A 52 41.917 -6.455 3.325 1.00 0.00 O ATOM 42 CB LEU A 52 42.831 -9.778 3.665 1.00 0.00 C ATOM 43 CG LEU A 52 41.309 -9.865 3.763 1.00 0.00 C ATOM 44 CD1 LEU A 52 40.867 -11.329 3.788 1.00 0.00 C ATOM 45 CD2 LEU A 52 40.837 -9.165 5.031 1.00 0.00 C ATOM 0 H LEU A 52 45.087 -9.017 2.237 1.00 0.00 H new ATOM 0 HA LEU A 52 42.775 -8.408 1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 52 43.224 -10.614 3.086 1.00 0.00 H new ATOM 0 HB3 LEU A 52 43.281 -9.837 4.656 1.00 0.00 H new ATOM 0 HG LEU A 52 40.869 -9.377 2.894 1.00 0.00 H new ATOM 0 HD11 LEU A 52 39.780 -11.380 3.858 1.00 0.00 H new ATOM 0 HD12 LEU A 52 41.195 -11.824 2.874 1.00 0.00 H new ATOM 0 HD13 LEU A 52 41.310 -11.828 4.650 1.00 0.00 H new ATOM 0 HD21 LEU A 52 39.751 -9.228 5.099 1.00 0.00 H new ATOM 0 HD22 LEU A 52 41.284 -9.647 5.901 1.00 0.00 H new ATOM 0 HD23 LEU A 52 41.138 -8.118 5.002 1.00 0.00 H new ATOM 57 N CYS A 53 42.831 -7.390 5.088 1.00 0.00 N ATOM 58 CA CYS A 53 42.336 -6.383 6.079 1.00 0.00 C ATOM 59 C CYS A 53 41.931 -7.089 7.387 1.00 0.00 C ATOM 60 O CYS A 53 41.126 -7.997 7.375 1.00 0.00 O ATOM 61 CB CYS A 53 41.141 -5.609 5.517 1.00 0.00 C ATOM 62 SG CYS A 53 40.559 -4.403 6.723 1.00 0.00 S ATOM 0 H CYS A 53 43.391 -8.133 5.507 1.00 0.00 H new ATOM 0 HA CYS A 53 43.141 -5.677 6.282 1.00 0.00 H new ATOM 0 HB2 CYS A 53 41.427 -5.103 4.595 1.00 0.00 H new ATOM 0 HB3 CYS A 53 40.336 -6.300 5.265 1.00 0.00 H new ATOM 67 N PRO A 54 42.506 -6.642 8.484 1.00 0.00 N ATOM 68 CA PRO A 54 42.229 -7.212 9.820 1.00 0.00 C ATOM 69 C PRO A 54 40.891 -6.698 10.363 1.00 0.00 C ATOM 70 O PRO A 54 40.550 -6.916 11.508 1.00 0.00 O ATOM 71 CB PRO A 54 43.392 -6.704 10.676 1.00 0.00 C ATOM 72 CG PRO A 54 43.939 -5.445 9.965 1.00 0.00 C ATOM 73 CD PRO A 54 43.480 -5.531 8.498 1.00 0.00 C ATOM 0 HA PRO A 54 42.152 -8.299 9.810 1.00 0.00 H new ATOM 0 HB2 PRO A 54 43.056 -6.465 11.685 1.00 0.00 H new ATOM 0 HB3 PRO A 54 44.167 -7.465 10.770 1.00 0.00 H new ATOM 0 HG2 PRO A 54 43.560 -4.539 10.437 1.00 0.00 H new ATOM 0 HG3 PRO A 54 45.026 -5.406 10.029 1.00 0.00 H new ATOM 0 HD2 PRO A 54 43.023 -4.598 8.169 1.00 0.00 H new ATOM 0 HD3 PRO A 54 44.318 -5.729 7.830 1.00 0.00 H new ATOM 81 N ARG A 55 40.131 -6.024 9.547 1.00 0.00 N ATOM 82 CA ARG A 55 38.816 -5.500 10.004 1.00 0.00 C ATOM 83 C ARG A 55 37.716 -6.137 9.156 1.00 0.00 C ATOM 84 O ARG A 55 36.782 -6.716 9.672 1.00 0.00 O ATOM 85 CB ARG A 55 38.781 -3.978 9.839 1.00 0.00 C ATOM 86 CG ARG A 55 38.670 -3.319 11.217 1.00 0.00 C ATOM 87 CD ARG A 55 38.110 -1.904 11.065 1.00 0.00 C ATOM 88 NE ARG A 55 36.866 -1.772 11.875 1.00 0.00 N ATOM 89 CZ ARG A 55 36.918 -1.245 13.070 1.00 0.00 C ATOM 90 NH1 ARG A 55 37.629 -1.814 14.004 1.00 0.00 N ATOM 91 NH2 ARG A 55 36.258 -0.150 13.329 1.00 0.00 N ATOM 0 H ARG A 55 40.366 -5.813 8.577 1.00 0.00 H new ATOM 0 HA ARG A 55 38.663 -5.744 11.055 1.00 0.00 H new ATOM 0 HB2 ARG A 55 39.683 -3.635 9.332 1.00 0.00 H new ATOM 0 HB3 ARG A 55 37.935 -3.688 9.216 1.00 0.00 H new ATOM 0 HG2 ARG A 55 38.021 -3.910 11.863 1.00 0.00 H new ATOM 0 HG3 ARG A 55 39.649 -3.284 11.695 1.00 0.00 H new ATOM 0 HD2 ARG A 55 38.849 -1.172 11.392 1.00 0.00 H new ATOM 0 HD3 ARG A 55 37.898 -1.696 10.016 1.00 0.00 H new ATOM 0 HE ARG A 55 35.975 -2.093 11.497 1.00 0.00 H new ATOM 0 HH11 ARG A 55 38.145 -2.671 13.802 1.00 0.00 H new ATOM 0 HH12 ARG A 55 37.669 -1.402 14.936 1.00 0.00 H new ATOM 0 HH21 ARG A 55 35.701 0.295 12.599 1.00 0.00 H new ATOM 0 HH22 ARG A 55 36.298 0.261 14.261 1.00 0.00 H new ATOM 105 N CYS A 56 37.825 -6.057 7.855 1.00 0.00 N ATOM 106 CA CYS A 56 36.790 -6.685 6.992 1.00 0.00 C ATOM 107 C CYS A 56 37.390 -7.924 6.318 1.00 0.00 C ATOM 108 O CYS A 56 38.195 -8.631 6.891 1.00 0.00 O ATOM 109 CB CYS A 56 36.302 -5.688 5.924 1.00 0.00 C ATOM 110 SG CYS A 56 37.605 -5.410 4.697 1.00 0.00 S ATOM 0 H CYS A 56 38.582 -5.587 7.359 1.00 0.00 H new ATOM 0 HA CYS A 56 35.936 -6.975 7.604 1.00 0.00 H new ATOM 0 HB2 CYS A 56 35.407 -6.074 5.436 1.00 0.00 H new ATOM 0 HB3 CYS A 56 36.026 -4.744 6.394 1.00 0.00 H new ATOM 115 N LYS A 57 37.007 -8.181 5.104 1.00 0.00 N ATOM 116 CA LYS A 57 37.529 -9.341 4.362 1.00 0.00 C ATOM 117 C LYS A 57 37.215 -9.147 2.881 1.00 0.00 C ATOM 118 O LYS A 57 37.110 -10.095 2.127 1.00 0.00 O ATOM 119 CB LYS A 57 36.869 -10.625 4.872 1.00 0.00 C ATOM 120 CG LYS A 57 37.722 -11.232 5.987 1.00 0.00 C ATOM 121 CD LYS A 57 37.459 -12.737 6.068 1.00 0.00 C ATOM 122 CE LYS A 57 36.340 -13.006 7.076 1.00 0.00 C ATOM 123 NZ LYS A 57 36.931 -13.212 8.428 1.00 0.00 N ATOM 0 H LYS A 57 36.335 -7.616 4.586 1.00 0.00 H new ATOM 0 HA LYS A 57 38.606 -9.424 4.507 1.00 0.00 H new ATOM 0 HB2 LYS A 57 35.867 -10.408 5.243 1.00 0.00 H new ATOM 0 HB3 LYS A 57 36.759 -11.338 4.055 1.00 0.00 H new ATOM 0 HG2 LYS A 57 38.778 -11.046 5.793 1.00 0.00 H new ATOM 0 HG3 LYS A 57 37.485 -10.759 6.940 1.00 0.00 H new ATOM 0 HD2 LYS A 57 37.179 -13.121 5.087 1.00 0.00 H new ATOM 0 HD3 LYS A 57 38.367 -13.260 6.368 1.00 0.00 H new ATOM 0 HE2 LYS A 57 35.644 -12.168 7.095 1.00 0.00 H new ATOM 0 HE3 LYS A 57 35.771 -13.886 6.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 36.172 -13.395 9.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 37.579 -14.025 8.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 37.456 -12.360 8.711 1.00 0.00 H new ATOM 137 N ARG A 58 37.042 -7.923 2.459 1.00 0.00 N ATOM 138 CA ARG A 58 36.709 -7.673 1.032 1.00 0.00 C ATOM 139 C ARG A 58 37.734 -6.725 0.423 1.00 0.00 C ATOM 140 O ARG A 58 37.499 -6.131 -0.610 1.00 0.00 O ATOM 141 CB ARG A 58 35.327 -7.026 0.947 1.00 0.00 C ATOM 142 CG ARG A 58 34.508 -7.704 -0.153 1.00 0.00 C ATOM 143 CD ARG A 58 35.103 -7.361 -1.520 1.00 0.00 C ATOM 144 NE ARG A 58 34.507 -8.251 -2.556 1.00 0.00 N ATOM 145 CZ ARG A 58 34.647 -7.963 -3.822 1.00 0.00 C ATOM 146 NH1 ARG A 58 35.599 -7.159 -4.204 1.00 0.00 N ATOM 147 NH2 ARG A 58 33.835 -8.481 -4.703 1.00 0.00 N ATOM 0 H ARG A 58 37.117 -7.089 3.041 1.00 0.00 H new ATOM 0 HA ARG A 58 36.717 -8.618 0.489 1.00 0.00 H new ATOM 0 HB2 ARG A 58 34.813 -7.116 1.904 1.00 0.00 H new ATOM 0 HB3 ARG A 58 35.426 -5.961 0.737 1.00 0.00 H new ATOM 0 HG2 ARG A 58 34.507 -8.784 -0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 58 33.470 -7.374 -0.104 1.00 0.00 H new ATOM 0 HD2 ARG A 58 34.905 -6.317 -1.764 1.00 0.00 H new ATOM 0 HD3 ARG A 58 36.186 -7.483 -1.499 1.00 0.00 H new ATOM 0 HE ARG A 58 33.990 -9.085 -2.276 1.00 0.00 H new ATOM 0 HH11 ARG A 58 36.233 -6.756 -3.514 1.00 0.00 H new ATOM 0 HH12 ARG A 58 35.710 -6.933 -5.192 1.00 0.00 H new ATOM 0 HH21 ARG A 58 33.091 -9.111 -4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 58 33.944 -8.256 -5.692 1.00 0.00 H new ATOM 161 N GLY A 59 38.867 -6.567 1.045 1.00 0.00 N ATOM 162 CA GLY A 59 39.879 -5.640 0.472 1.00 0.00 C ATOM 163 C GLY A 59 41.261 -6.080 0.919 1.00 0.00 C ATOM 164 O GLY A 59 41.489 -7.233 1.190 1.00 0.00 O ATOM 0 H GLY A 59 39.134 -7.032 1.913 1.00 0.00 H new ATOM 0 HA2 GLY A 59 39.817 -5.641 -0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 59 39.684 -4.619 0.801 1.00 0.00 H new ATOM 168 N LYS A 60 42.177 -5.161 0.999 1.00 0.00 N ATOM 169 CA LYS A 60 43.550 -5.470 1.438 1.00 0.00 C ATOM 170 C LYS A 60 44.060 -4.241 2.180 1.00 0.00 C ATOM 171 O LYS A 60 44.720 -3.398 1.606 1.00 0.00 O ATOM 172 CB LYS A 60 44.408 -5.712 0.206 1.00 0.00 C ATOM 173 CG LYS A 60 43.588 -6.438 -0.865 1.00 0.00 C ATOM 174 CD LYS A 60 44.430 -6.590 -2.133 1.00 0.00 C ATOM 175 CE LYS A 60 43.511 -6.707 -3.351 1.00 0.00 C ATOM 176 NZ LYS A 60 42.635 -7.904 -3.202 1.00 0.00 N ATOM 0 H LYS A 60 42.020 -4.180 0.770 1.00 0.00 H new ATOM 0 HA LYS A 60 43.583 -6.352 2.077 1.00 0.00 H new ATOM 0 HB2 LYS A 60 44.774 -4.763 -0.185 1.00 0.00 H new ATOM 0 HB3 LYS A 60 45.282 -6.306 0.472 1.00 0.00 H new ATOM 0 HG2 LYS A 60 43.279 -7.418 -0.500 1.00 0.00 H new ATOM 0 HG3 LYS A 60 42.679 -5.878 -1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 60 45.093 -5.732 -2.246 1.00 0.00 H new ATOM 0 HD3 LYS A 60 45.063 -7.474 -2.057 1.00 0.00 H new ATOM 0 HE2 LYS A 60 42.902 -5.808 -3.448 1.00 0.00 H new ATOM 0 HE3 LYS A 60 44.105 -6.789 -4.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 42.213 -8.142 -4.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 43.201 -8.708 -2.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 41.880 -7.698 -2.517 1.00 0.00 H new ATOM 190 N HIS A 61 43.740 -4.097 3.438 1.00 0.00 N ATOM 191 CA HIS A 61 44.203 -2.870 4.143 1.00 0.00 C ATOM 192 C HIS A 61 43.920 -2.917 5.629 1.00 0.00 C ATOM 193 O HIS A 61 43.508 -3.901 6.182 1.00 0.00 O ATOM 194 CB HIS A 61 43.463 -1.678 3.608 1.00 0.00 C ATOM 195 CG HIS A 61 42.010 -2.064 3.483 1.00 0.00 C ATOM 196 ND1 HIS A 61 41.411 -2.340 2.257 1.00 0.00 N ATOM 197 CD2 HIS A 61 41.038 -2.278 4.429 1.00 0.00 C ATOM 198 CE1 HIS A 61 40.132 -2.703 2.503 1.00 0.00 C ATOM 199 NE2 HIS A 61 39.861 -2.671 3.811 1.00 0.00 N ATOM 0 H HIS A 61 43.194 -4.755 3.994 1.00 0.00 H new ATOM 0 HA HIS A 61 45.278 -2.803 3.978 1.00 0.00 H new ATOM 0 HB2 HIS A 61 43.577 -0.825 4.276 1.00 0.00 H new ATOM 0 HB3 HIS A 61 43.865 -1.380 2.640 1.00 0.00 H new ATOM 0 HD1 HIS A 61 41.856 -2.279 1.341 1.00 0.00 H new ATOM 0 HD2 HIS A 61 41.171 -2.158 5.494 1.00 0.00 H new ATOM 0 HE1 HIS A 61 39.421 -2.983 1.740 1.00 0.00 H new ATOM 207 N TRP A 62 44.229 -1.841 6.285 1.00 0.00 N ATOM 208 CA TRP A 62 44.086 -1.790 7.753 1.00 0.00 C ATOM 209 C TRP A 62 42.856 -0.973 8.172 1.00 0.00 C ATOM 210 O TRP A 62 42.222 -0.318 7.368 1.00 0.00 O ATOM 211 CB TRP A 62 45.364 -1.167 8.327 1.00 0.00 C ATOM 212 CG TRP A 62 46.401 -0.965 7.245 1.00 0.00 C ATOM 213 CD1 TRP A 62 47.075 0.181 7.032 1.00 0.00 C ATOM 214 CD2 TRP A 62 46.858 -1.899 6.214 1.00 0.00 C ATOM 215 NE1 TRP A 62 47.947 0.007 5.969 1.00 0.00 N ATOM 216 CE2 TRP A 62 47.844 -1.257 5.424 1.00 0.00 C ATOM 217 CE3 TRP A 62 46.523 -3.228 5.897 1.00 0.00 C ATOM 218 CZ2 TRP A 62 48.472 -1.914 4.358 1.00 0.00 C ATOM 219 CZ3 TRP A 62 47.139 -3.883 4.822 1.00 0.00 C ATOM 220 CH2 TRP A 62 48.112 -3.227 4.056 1.00 0.00 C ATOM 0 H TRP A 62 44.579 -0.984 5.857 1.00 0.00 H new ATOM 0 HA TRP A 62 43.942 -2.799 8.141 1.00 0.00 H new ATOM 0 HB2 TRP A 62 45.129 -0.210 8.794 1.00 0.00 H new ATOM 0 HB3 TRP A 62 45.768 -1.811 9.108 1.00 0.00 H new ATOM 0 HD1 TRP A 62 46.955 1.092 7.600 1.00 0.00 H new ATOM 0 HE1 TRP A 62 48.587 0.726 5.631 1.00 0.00 H new ATOM 0 HE3 TRP A 62 45.784 -3.749 6.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 49.228 -1.408 3.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 46.862 -4.899 4.583 1.00 0.00 H new ATOM 0 HH2 TRP A 62 48.584 -3.739 3.230 1.00 0.00 H new ATOM 231 N ALA A 63 42.513 -1.030 9.436 1.00 0.00 N ATOM 232 CA ALA A 63 41.320 -0.287 9.947 1.00 0.00 C ATOM 233 C ALA A 63 41.460 1.210 9.666 1.00 0.00 C ATOM 234 O ALA A 63 40.669 1.783 8.943 1.00 0.00 O ATOM 235 CB ALA A 63 41.198 -0.505 11.456 1.00 0.00 C ATOM 0 H ALA A 63 43.015 -1.566 10.143 1.00 0.00 H new ATOM 0 HA ALA A 63 40.430 -0.660 9.440 1.00 0.00 H new ATOM 0 HB1 ALA A 63 40.329 0.035 11.833 1.00 0.00 H new ATOM 0 HB2 ALA A 63 41.081 -1.569 11.662 1.00 0.00 H new ATOM 0 HB3 ALA A 63 42.097 -0.137 11.951 1.00 0.00 H new ATOM 241 N ASN A 64 42.449 1.849 10.237 1.00 0.00 N ATOM 242 CA ASN A 64 42.631 3.313 10.005 1.00 0.00 C ATOM 243 C ASN A 64 42.355 3.628 8.535 1.00 0.00 C ATOM 244 O ASN A 64 41.915 4.706 8.188 1.00 0.00 O ATOM 245 CB ASN A 64 44.066 3.713 10.355 1.00 0.00 C ATOM 246 CG ASN A 64 44.172 3.963 11.860 1.00 0.00 C ATOM 247 OD1 ASN A 64 44.284 5.092 12.294 1.00 0.00 O ATOM 248 ND2 ASN A 64 44.142 2.948 12.681 1.00 0.00 N ATOM 0 H ASN A 64 43.138 1.420 10.854 1.00 0.00 H new ATOM 0 HA ASN A 64 41.939 3.872 10.635 1.00 0.00 H new ATOM 0 HB2 ASN A 64 44.758 2.925 10.057 1.00 0.00 H new ATOM 0 HB3 ASN A 64 44.349 4.611 9.805 1.00 0.00 H new ATOM 0 HD21 ASN A 64 44.213 3.103 13.687 1.00 0.00 H new ATOM 0 HD22 ASN A 64 44.048 2.000 12.317 1.00 0.00 H new ATOM 255 N GLU A 65 42.599 2.681 7.674 1.00 0.00 N ATOM 256 CA GLU A 65 42.344 2.896 6.224 1.00 0.00 C ATOM 257 C GLU A 65 41.578 1.688 5.681 1.00 0.00 C ATOM 258 O GLU A 65 42.047 0.983 4.809 1.00 0.00 O ATOM 259 CB GLU A 65 43.681 3.036 5.489 1.00 0.00 C ATOM 260 CG GLU A 65 43.425 3.291 4.003 1.00 0.00 C ATOM 261 CD GLU A 65 44.728 3.108 3.222 1.00 0.00 C ATOM 262 OE1 GLU A 65 45.229 1.996 3.198 1.00 0.00 O ATOM 263 OE2 GLU A 65 45.203 4.082 2.663 1.00 0.00 O ATOM 0 H GLU A 65 42.967 1.761 7.915 1.00 0.00 H new ATOM 0 HA GLU A 65 41.759 3.803 6.073 1.00 0.00 H new ATOM 0 HB2 GLU A 65 44.258 3.857 5.915 1.00 0.00 H new ATOM 0 HB3 GLU A 65 44.274 2.130 5.616 1.00 0.00 H new ATOM 0 HG2 GLU A 65 42.666 2.603 3.631 1.00 0.00 H new ATOM 0 HG3 GLU A 65 43.040 4.300 3.857 1.00 0.00 H new ATOM 270 N CYS A 66 40.405 1.429 6.204 1.00 0.00 N ATOM 271 CA CYS A 66 39.623 0.253 5.727 1.00 0.00 C ATOM 272 C CYS A 66 38.236 0.693 5.254 1.00 0.00 C ATOM 273 O CYS A 66 37.714 1.715 5.652 1.00 0.00 O ATOM 274 CB CYS A 66 39.486 -0.766 6.876 1.00 0.00 C ATOM 275 SG CYS A 66 38.098 -1.903 6.568 1.00 0.00 S ATOM 0 H CYS A 66 39.959 1.980 6.937 1.00 0.00 H new ATOM 0 HA CYS A 66 40.145 -0.208 4.888 1.00 0.00 H new ATOM 0 HB2 CYS A 66 40.411 -1.333 6.978 1.00 0.00 H new ATOM 0 HB3 CYS A 66 39.329 -0.240 7.818 1.00 0.00 H new ATOM 280 N LYS A 67 37.639 -0.108 4.418 1.00 0.00 N ATOM 281 CA LYS A 67 36.277 0.191 3.900 1.00 0.00 C ATOM 282 C LYS A 67 35.685 -1.110 3.388 1.00 0.00 C ATOM 283 O LYS A 67 36.393 -2.072 3.169 1.00 0.00 O ATOM 284 CB LYS A 67 36.356 1.220 2.769 1.00 0.00 C ATOM 285 CG LYS A 67 35.291 2.296 2.985 1.00 0.00 C ATOM 286 CD LYS A 67 35.921 3.510 3.669 1.00 0.00 C ATOM 287 CE LYS A 67 36.993 4.112 2.758 1.00 0.00 C ATOM 288 NZ LYS A 67 38.222 4.381 3.556 1.00 0.00 N ATOM 0 H LYS A 67 38.046 -0.974 4.065 1.00 0.00 H new ATOM 0 HA LYS A 67 35.651 0.609 4.689 1.00 0.00 H new ATOM 0 HB2 LYS A 67 37.347 1.674 2.744 1.00 0.00 H new ATOM 0 HB3 LYS A 67 36.205 0.731 1.807 1.00 0.00 H new ATOM 0 HG2 LYS A 67 34.856 2.589 2.029 1.00 0.00 H new ATOM 0 HG3 LYS A 67 34.480 1.902 3.597 1.00 0.00 H new ATOM 0 HD2 LYS A 67 35.156 4.254 3.889 1.00 0.00 H new ATOM 0 HD3 LYS A 67 36.362 3.216 4.621 1.00 0.00 H new ATOM 0 HE2 LYS A 67 37.219 3.427 1.941 1.00 0.00 H new ATOM 0 HE3 LYS A 67 36.628 5.035 2.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 38.953 4.790 2.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 38.000 5.049 4.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 38.572 3.491 3.965 1.00 0.00 H new ATOM 302 N SER A 68 34.397 -1.182 3.230 1.00 0.00 N ATOM 303 CA SER A 68 33.817 -2.464 2.779 1.00 0.00 C ATOM 304 C SER A 68 32.332 -2.306 2.457 1.00 0.00 C ATOM 305 O SER A 68 31.482 -2.790 3.176 1.00 0.00 O ATOM 306 CB SER A 68 34.001 -3.463 3.915 1.00 0.00 C ATOM 307 OG SER A 68 34.700 -4.605 3.435 1.00 0.00 O ATOM 0 H SER A 68 33.735 -0.423 3.391 1.00 0.00 H new ATOM 0 HA SER A 68 34.313 -2.805 1.871 1.00 0.00 H new ATOM 0 HB2 SER A 68 34.555 -3.002 4.733 1.00 0.00 H new ATOM 0 HB3 SER A 68 33.031 -3.759 4.314 1.00 0.00 H new ATOM 0 HG SER A 68 35.636 -4.368 3.265 1.00 0.00 H new ATOM 313 N LYS A 69 32.012 -1.653 1.372 1.00 0.00 N ATOM 314 CA LYS A 69 30.579 -1.498 1.003 1.00 0.00 C ATOM 315 C LYS A 69 30.006 -2.891 0.737 1.00 0.00 C ATOM 316 O LYS A 69 30.042 -3.385 -0.372 1.00 0.00 O ATOM 317 CB LYS A 69 30.460 -0.638 -0.260 1.00 0.00 C ATOM 318 CG LYS A 69 31.298 0.633 -0.096 1.00 0.00 C ATOM 319 CD LYS A 69 30.602 1.802 -0.798 1.00 0.00 C ATOM 320 CE LYS A 69 30.618 3.033 0.113 1.00 0.00 C ATOM 321 NZ LYS A 69 31.985 3.626 0.121 1.00 0.00 N ATOM 0 H LYS A 69 32.678 -1.223 0.730 1.00 0.00 H new ATOM 0 HA LYS A 69 30.030 -1.010 1.809 1.00 0.00 H new ATOM 0 HB2 LYS A 69 30.801 -1.201 -1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 69 29.417 -0.378 -0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 69 31.431 0.859 0.962 1.00 0.00 H new ATOM 0 HG3 LYS A 69 32.292 0.482 -0.518 1.00 0.00 H new ATOM 0 HD2 LYS A 69 31.106 2.027 -1.738 1.00 0.00 H new ATOM 0 HD3 LYS A 69 29.575 1.532 -1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 69 29.893 3.768 -0.237 1.00 0.00 H new ATOM 0 HE3 LYS A 69 30.325 2.754 1.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 31.997 4.462 0.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 32.666 2.924 0.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 32.247 3.906 -0.845 1.00 0.00 H new ATOM 335 N THR A 70 29.503 -3.540 1.752 1.00 0.00 N ATOM 336 CA THR A 70 28.958 -4.913 1.561 1.00 0.00 C ATOM 337 C THR A 70 27.470 -4.929 1.931 1.00 0.00 C ATOM 338 O THR A 70 26.667 -5.545 1.260 1.00 0.00 O ATOM 339 CB THR A 70 29.763 -5.886 2.447 1.00 0.00 C ATOM 340 OG1 THR A 70 30.759 -6.516 1.655 1.00 0.00 O ATOM 341 CG2 THR A 70 28.863 -6.963 3.066 1.00 0.00 C ATOM 0 H THR A 70 29.446 -3.179 2.704 1.00 0.00 H new ATOM 0 HA THR A 70 29.049 -5.223 0.520 1.00 0.00 H new ATOM 0 HB THR A 70 30.215 -5.314 3.257 1.00 0.00 H new ATOM 0 HG1 THR A 70 31.276 -7.135 2.211 1.00 0.00 H new ATOM 0 HG21 THR A 70 29.465 -7.630 3.683 1.00 0.00 H new ATOM 0 HG22 THR A 70 28.099 -6.489 3.682 1.00 0.00 H new ATOM 0 HG23 THR A 70 28.384 -7.537 2.273 1.00 0.00 H new ATOM 349 N ASP A 71 27.092 -4.263 2.987 1.00 0.00 N ATOM 350 CA ASP A 71 25.652 -4.262 3.370 1.00 0.00 C ATOM 351 C ASP A 71 25.215 -2.865 3.827 1.00 0.00 C ATOM 352 O ASP A 71 24.527 -2.163 3.113 1.00 0.00 O ATOM 353 CB ASP A 71 25.420 -5.271 4.498 1.00 0.00 C ATOM 354 CG ASP A 71 23.928 -5.594 4.593 1.00 0.00 C ATOM 355 OD1 ASP A 71 23.167 -4.700 4.922 1.00 0.00 O ATOM 356 OD2 ASP A 71 23.570 -6.732 4.332 1.00 0.00 O ATOM 0 H ASP A 71 27.710 -3.725 3.595 1.00 0.00 H new ATOM 0 HA ASP A 71 25.059 -4.543 2.500 1.00 0.00 H new ATOM 0 HB2 ASP A 71 25.989 -6.181 4.309 1.00 0.00 H new ATOM 0 HB3 ASP A 71 25.776 -4.863 5.444 1.00 0.00 H new ATOM 361 N ASN A 72 25.585 -2.456 5.012 1.00 0.00 N ATOM 362 CA ASN A 72 25.155 -1.110 5.491 1.00 0.00 C ATOM 363 C ASN A 72 26.315 -0.369 6.166 1.00 0.00 C ATOM 364 O ASN A 72 26.324 0.844 6.230 1.00 0.00 O ATOM 365 CB ASN A 72 24.011 -1.276 6.494 1.00 0.00 C ATOM 366 CG ASN A 72 23.221 0.030 6.591 1.00 0.00 C ATOM 367 OD1 ASN A 72 22.423 0.337 5.727 1.00 0.00 O ATOM 368 ND2 ASN A 72 23.408 0.818 7.615 1.00 0.00 N ATOM 0 H ASN A 72 26.161 -2.990 5.663 1.00 0.00 H new ATOM 0 HA ASN A 72 24.825 -0.525 4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 72 23.354 -2.088 6.181 1.00 0.00 H new ATOM 0 HB3 ASN A 72 24.408 -1.546 7.472 1.00 0.00 H new ATOM 0 HD21 ASN A 72 22.885 1.690 7.689 1.00 0.00 H new ATOM 0 HD22 ASN A 72 24.077 0.561 8.341 1.00 0.00 H new ATOM 375 N GLN A 73 27.288 -1.070 6.686 1.00 0.00 N ATOM 376 CA GLN A 73 28.412 -0.375 7.360 1.00 0.00 C ATOM 377 C GLN A 73 29.731 -0.694 6.634 1.00 0.00 C ATOM 378 O GLN A 73 29.855 -0.460 5.448 1.00 0.00 O ATOM 379 CB GLN A 73 28.468 -0.844 8.813 1.00 0.00 C ATOM 380 CG GLN A 73 27.312 -0.217 9.594 1.00 0.00 C ATOM 381 CD GLN A 73 27.501 1.300 9.661 1.00 0.00 C ATOM 382 OE1 GLN A 73 28.285 1.792 10.448 1.00 0.00 O ATOM 383 NE2 GLN A 73 26.813 2.067 8.860 1.00 0.00 N ATOM 0 H GLN A 73 27.349 -2.088 6.671 1.00 0.00 H new ATOM 0 HA GLN A 73 28.263 0.704 7.333 1.00 0.00 H new ATOM 0 HB2 GLN A 73 28.405 -1.931 8.858 1.00 0.00 H new ATOM 0 HB3 GLN A 73 29.420 -0.561 9.262 1.00 0.00 H new ATOM 0 HG2 GLN A 73 26.363 -0.455 9.112 1.00 0.00 H new ATOM 0 HG3 GLN A 73 27.272 -0.633 10.601 1.00 0.00 H new ATOM 0 HE21 GLN A 73 26.155 1.654 8.199 1.00 0.00 H new ATOM 0 HE22 GLN A 73 26.934 3.079 8.895 1.00 0.00 H new ATOM 392 N GLY A 74 30.723 -1.214 7.318 1.00 0.00 N ATOM 393 CA GLY A 74 32.011 -1.517 6.630 1.00 0.00 C ATOM 394 C GLY A 74 32.455 -2.947 6.948 1.00 0.00 C ATOM 395 O GLY A 74 33.421 -3.439 6.403 1.00 0.00 O ATOM 0 H GLY A 74 30.694 -1.439 8.313 1.00 0.00 H new ATOM 0 HA2 GLY A 74 31.894 -1.395 5.553 1.00 0.00 H new ATOM 0 HA3 GLY A 74 32.777 -0.811 6.949 1.00 0.00 H new ATOM 399 N ASN A 75 31.765 -3.623 7.825 1.00 0.00 N ATOM 400 CA ASN A 75 32.166 -5.013 8.158 1.00 0.00 C ATOM 401 C ASN A 75 30.993 -6.013 8.036 1.00 0.00 C ATOM 402 O ASN A 75 30.948 -6.969 8.777 1.00 0.00 O ATOM 403 CB ASN A 75 32.640 -5.018 9.594 1.00 0.00 C ATOM 404 CG ASN A 75 34.003 -4.339 9.693 1.00 0.00 C ATOM 405 OD1 ASN A 75 35.009 -4.988 9.899 1.00 0.00 O ATOM 406 ND2 ASN A 75 34.075 -3.048 9.556 1.00 0.00 N ATOM 0 H ASN A 75 30.946 -3.273 8.321 1.00 0.00 H new ATOM 0 HA ASN A 75 32.941 -5.323 7.457 1.00 0.00 H new ATOM 0 HB2 ASN A 75 31.919 -4.500 10.226 1.00 0.00 H new ATOM 0 HB3 ASN A 75 32.707 -6.042 9.961 1.00 0.00 H new ATOM 0 HD21 ASN A 75 34.978 -2.578 9.621 1.00 0.00 H new ATOM 0 HD22 ASN A 75 33.229 -2.506 9.383 1.00 0.00 H new ATOM 413 N PRO A 76 30.097 -5.812 7.097 1.00 0.00 N ATOM 414 CA PRO A 76 28.966 -6.727 6.891 1.00 0.00 C ATOM 415 C PRO A 76 29.444 -7.828 5.961 1.00 0.00 C ATOM 416 O PRO A 76 28.668 -8.518 5.330 1.00 0.00 O ATOM 417 CB PRO A 76 27.935 -5.865 6.166 1.00 0.00 C ATOM 418 CG PRO A 76 28.740 -4.739 5.472 1.00 0.00 C ATOM 419 CD PRO A 76 30.122 -4.697 6.150 1.00 0.00 C ATOM 0 HA PRO A 76 28.571 -7.173 7.804 1.00 0.00 H new ATOM 0 HB2 PRO A 76 27.377 -6.453 5.437 1.00 0.00 H new ATOM 0 HB3 PRO A 76 27.209 -5.452 6.866 1.00 0.00 H new ATOM 0 HG2 PRO A 76 28.839 -4.936 4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 76 28.230 -3.781 5.573 1.00 0.00 H new ATOM 0 HD2 PRO A 76 30.925 -4.812 5.422 1.00 0.00 H new ATOM 0 HD3 PRO A 76 30.286 -3.747 6.659 1.00 0.00 H new ATOM 427 N ILE A 77 30.735 -7.952 5.839 1.00 0.00 N ATOM 428 CA ILE A 77 31.300 -8.949 4.911 1.00 0.00 C ATOM 429 C ILE A 77 30.722 -10.335 5.223 1.00 0.00 C ATOM 430 O ILE A 77 30.813 -10.797 6.343 1.00 0.00 O ATOM 431 CB ILE A 77 32.830 -8.996 5.030 1.00 0.00 C ATOM 432 CG1 ILE A 77 33.389 -7.644 5.503 1.00 0.00 C ATOM 433 CG2 ILE A 77 33.424 -9.331 3.662 1.00 0.00 C ATOM 434 CD1 ILE A 77 32.821 -6.502 4.655 1.00 0.00 C ATOM 0 H ILE A 77 31.422 -7.398 6.350 1.00 0.00 H new ATOM 0 HA ILE A 77 31.036 -8.660 3.894 1.00 0.00 H new ATOM 0 HB ILE A 77 33.099 -9.757 5.762 1.00 0.00 H new ATOM 0 HG12 ILE A 77 33.137 -7.486 6.552 1.00 0.00 H new ATOM 0 HG13 ILE A 77 34.477 -7.650 5.434 1.00 0.00 H new ATOM 0 HG21 ILE A 77 34.511 -9.367 3.736 1.00 0.00 H new ATOM 0 HG22 ILE A 77 33.051 -10.300 3.331 1.00 0.00 H new ATOM 0 HG23 ILE A 77 33.134 -8.565 2.942 1.00 0.00 H new ATOM 0 HD11 ILE A 77 33.227 -5.553 5.004 1.00 0.00 H new ATOM 0 HD12 ILE A 77 33.096 -6.653 3.611 1.00 0.00 H new ATOM 0 HD13 ILE A 77 31.735 -6.487 4.746 1.00 0.00 H new ATOM 446 N PRO A 78 30.148 -10.964 4.225 1.00 0.00 N ATOM 447 CA PRO A 78 29.555 -12.305 4.375 1.00 0.00 C ATOM 448 C PRO A 78 30.652 -13.376 4.331 1.00 0.00 C ATOM 449 O PRO A 78 31.579 -13.273 3.554 1.00 0.00 O ATOM 450 CB PRO A 78 28.631 -12.423 3.160 1.00 0.00 C ATOM 451 CG PRO A 78 29.166 -11.424 2.105 1.00 0.00 C ATOM 452 CD PRO A 78 30.035 -10.403 2.865 1.00 0.00 C ATOM 0 HA PRO A 78 29.029 -12.442 5.320 1.00 0.00 H new ATOM 0 HB2 PRO A 78 28.633 -13.440 2.768 1.00 0.00 H new ATOM 0 HB3 PRO A 78 27.602 -12.188 3.431 1.00 0.00 H new ATOM 0 HG2 PRO A 78 29.751 -11.941 1.344 1.00 0.00 H new ATOM 0 HG3 PRO A 78 28.344 -10.926 1.591 1.00 0.00 H new ATOM 0 HD2 PRO A 78 31.014 -10.288 2.399 1.00 0.00 H new ATOM 0 HD3 PRO A 78 29.571 -9.417 2.878 1.00 0.00 H new ATOM 460 N PRO A 79 30.513 -14.375 5.168 1.00 0.00 N ATOM 461 CA PRO A 79 31.481 -15.480 5.246 1.00 0.00 C ATOM 462 C PRO A 79 31.247 -16.473 4.105 1.00 0.00 C ATOM 463 O PRO A 79 30.164 -16.569 3.562 1.00 0.00 O ATOM 464 CB PRO A 79 31.180 -16.127 6.601 1.00 0.00 C ATOM 465 CG PRO A 79 29.726 -15.737 6.956 1.00 0.00 C ATOM 466 CD PRO A 79 29.382 -14.494 6.112 1.00 0.00 C ATOM 0 HA PRO A 79 32.516 -15.151 5.157 1.00 0.00 H new ATOM 0 HB2 PRO A 79 31.290 -17.210 6.547 1.00 0.00 H new ATOM 0 HB3 PRO A 79 31.874 -15.774 7.363 1.00 0.00 H new ATOM 0 HG2 PRO A 79 29.041 -16.556 6.736 1.00 0.00 H new ATOM 0 HG3 PRO A 79 29.632 -15.520 8.020 1.00 0.00 H new ATOM 0 HD2 PRO A 79 28.435 -14.619 5.586 1.00 0.00 H new ATOM 0 HD3 PRO A 79 29.286 -13.604 6.734 1.00 0.00 H new ATOM 474 N HIS A 80 32.256 -17.214 3.736 1.00 0.00 N ATOM 475 CA HIS A 80 32.091 -18.201 2.633 1.00 0.00 C ATOM 476 C HIS A 80 31.640 -17.476 1.364 1.00 0.00 C ATOM 477 O HIS A 80 31.198 -16.345 1.476 1.00 0.00 O ATOM 478 CB HIS A 80 31.039 -19.237 3.032 1.00 0.00 C ATOM 479 CG HIS A 80 31.699 -20.574 3.223 1.00 0.00 C ATOM 480 ND1 HIS A 80 31.432 -21.656 2.398 1.00 0.00 N ATOM 481 CD2 HIS A 80 32.619 -21.018 4.139 1.00 0.00 C ATOM 482 CE1 HIS A 80 32.180 -22.689 2.831 1.00 0.00 C ATOM 483 NE2 HIS A 80 32.922 -22.353 3.890 1.00 0.00 N ATOM 484 OXT HIS A 80 31.747 -18.064 0.300 1.00 0.00 O ATOM 0 H HIS A 80 33.187 -17.178 4.151 1.00 0.00 H new ATOM 0 HA HIS A 80 33.041 -18.702 2.446 1.00 0.00 H new ATOM 0 HB2 HIS A 80 30.542 -18.930 3.952 1.00 0.00 H new ATOM 0 HB3 HIS A 80 30.270 -19.306 2.262 1.00 0.00 H new ATOM 0 HD2 HIS A 80 33.044 -20.422 4.933 1.00 0.00 H new ATOM 0 HE1 HIS A 80 32.180 -23.669 2.378 1.00 0.00 H new ATOM 0 HE2 HIS A 80 33.571 -22.947 4.405 1.00 0.00 H new TER 492 HIS A 80 HETATM 493 ZN ZN A 81 38.939 -3.626 5.306 1.00 0.00 ZN