USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 228 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 Single : A 6 HIS : no HD1:sc= -1.33 K(o=-1.3,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.2 K(o=-0.2,f=-2.5!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.309 K(o=-0.31,f=-7.3!) USER MOD Single : A 23 GLN : amide:sc= 0.0166 K(o=0.017,f=-1.6) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.261 X(o=-0.26,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -0.870 2.260 -9.970 1.00 1.05 N ATOM 14 CA CYS A 2 -0.456 2.602 -8.614 1.00 0.76 C ATOM 15 C CYS A 2 -0.387 1.353 -7.780 1.00 0.64 C ATOM 16 O CYS A 2 -0.644 0.208 -8.165 1.00 0.82 O ATOM 17 CB CYS A 2 -1.467 3.572 -7.994 1.00 0.94 C ATOM 18 SG CYS A 2 -3.115 2.826 -7.730 1.00 0.92 S ATOM 0 HA CYS A 2 0.526 3.075 -8.646 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -1.080 3.929 -7.039 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -1.569 4.443 -8.642 1.00 0.94 H new ATOM 23 N GLY A 3 0.003 1.572 -6.531 1.00 0.51 N ATOM 24 CA GLY A 3 -0.098 0.533 -5.532 1.00 0.60 C ATOM 25 C GLY A 3 -1.548 0.191 -5.265 1.00 0.51 C ATOM 26 O GLY A 3 -2.355 1.084 -4.946 1.00 0.55 O ATOM 0 H GLY A 3 0.388 2.454 -6.194 1.00 0.51 H new ATOM 0 HA2 GLY A 3 0.435 -0.356 -5.869 1.00 0.60 H new ATOM 0 HA3 GLY A 3 0.380 0.861 -4.609 1.00 0.60 H new ATOM 30 N ILE A 4 -1.878 -1.083 -5.426 1.00 0.46 N ATOM 31 CA ILE A 4 -3.250 -1.555 -5.318 1.00 0.44 C ATOM 32 C ILE A 4 -3.374 -2.533 -4.177 1.00 0.39 C ATOM 33 O ILE A 4 -2.440 -3.081 -3.586 1.00 0.41 O ATOM 34 CB ILE A 4 -3.715 -2.214 -6.633 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.721 -3.291 -7.072 1.00 0.45 C ATOM 36 CG2 ILE A 4 -3.887 -1.162 -7.719 1.00 0.66 C ATOM 37 CD1 ILE A 4 -3.152 -4.062 -8.299 1.00 0.75 C ATOM 0 H ILE A 4 -1.202 -1.818 -5.635 1.00 0.46 H new ATOM 0 HA ILE A 4 -3.890 -0.695 -5.123 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.680 -2.691 -6.462 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.757 -2.822 -7.270 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.572 -3.991 -6.250 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.215 -1.641 -8.641 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -4.633 -0.432 -7.404 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -2.936 -0.658 -7.891 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -2.395 -4.806 -8.546 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -4.100 -4.562 -8.100 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -3.272 -3.375 -9.137 1.00 0.75 H new ATOM 49 N LEU A 5 -4.644 -2.811 -3.866 1.00 0.45 N ATOM 50 CA LEU A 5 -5.034 -3.491 -2.623 1.00 0.57 C ATOM 51 C LEU A 5 -4.580 -4.932 -2.580 1.00 0.54 C ATOM 52 O LEU A 5 -4.824 -5.732 -1.674 1.00 0.78 O ATOM 53 CB LEU A 5 -6.556 -3.400 -2.440 1.00 0.72 C ATOM 54 CG LEU A 5 -7.393 -4.120 -3.501 1.00 0.75 C ATOM 55 CD1 LEU A 5 -7.828 -5.495 -3.010 1.00 1.02 C ATOM 56 CD2 LEU A 5 -8.599 -3.285 -3.898 1.00 1.25 C ATOM 0 H LEU A 5 -5.432 -2.572 -4.468 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.532 -2.982 -1.800 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -6.812 -3.808 -1.462 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -6.841 -2.348 -2.430 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.769 -4.257 -4.384 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -8.421 -5.986 -3.782 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -6.947 -6.098 -2.790 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -8.427 -5.386 -2.106 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -9.178 -3.818 -4.653 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -9.222 -3.107 -3.022 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -8.263 -2.331 -4.305 1.00 1.25 H new ATOM 68 N HIS A 6 -3.866 -5.312 -3.630 1.00 0.45 N ATOM 69 CA HIS A 6 -3.275 -6.645 -3.713 1.00 0.63 C ATOM 70 C HIS A 6 -2.015 -6.595 -4.532 1.00 0.57 C ATOM 71 O HIS A 6 -1.688 -7.380 -5.426 1.00 0.79 O ATOM 72 CB HIS A 6 -4.267 -7.686 -4.271 1.00 0.86 C ATOM 73 CG HIS A 6 -4.933 -7.309 -5.562 1.00 0.90 C ATOM 74 ND1 HIS A 6 -4.533 -7.778 -6.794 1.00 1.09 N ATOM 75 CD2 HIS A 6 -6.003 -6.518 -5.796 1.00 0.95 C ATOM 76 CE1 HIS A 6 -5.330 -7.285 -7.726 1.00 1.23 C ATOM 77 NE2 HIS A 6 -6.233 -6.519 -7.147 1.00 1.17 N ATOM 0 H HIS A 6 -3.680 -4.718 -4.438 1.00 0.45 H new ATOM 0 HA HIS A 6 -3.025 -6.967 -2.702 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.737 -8.627 -4.416 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -5.038 -7.866 -3.522 1.00 0.86 H new ATOM 0 HD2 HIS A 6 -6.574 -5.982 -5.053 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -5.254 -7.478 -8.786 1.00 1.23 H new ATOM 0 HE2 HIS A 6 -6.978 -6.012 -7.625 1.00 1.17 H new ATOM 86 N ASP A 7 -1.226 -5.579 -4.211 1.00 0.37 N ATOM 87 CA ASP A 7 0.093 -5.421 -4.807 1.00 0.33 C ATOM 88 C ASP A 7 1.112 -5.371 -3.705 1.00 0.31 C ATOM 89 O ASP A 7 1.056 -4.641 -2.716 1.00 0.44 O ATOM 90 CB ASP A 7 0.163 -4.147 -5.654 1.00 0.39 C ATOM 91 CG ASP A 7 1.316 -4.182 -6.635 1.00 0.58 C ATOM 92 OD1 ASP A 7 2.429 -3.762 -6.273 1.00 0.97 O ATOM 93 OD2 ASP A 7 1.108 -4.641 -7.780 1.00 0.96 O ATOM 0 H ASP A 7 -1.477 -4.852 -3.541 1.00 0.37 H new ATOM 0 HA ASP A 7 0.296 -6.266 -5.466 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.773 -4.022 -6.199 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.270 -3.282 -5.000 1.00 0.39 H new ATOM 98 N ASN A 8 2.116 -6.229 -3.860 1.00 0.37 N ATOM 99 CA ASN A 8 3.166 -6.377 -2.853 1.00 0.39 C ATOM 100 C ASN A 8 4.085 -5.190 -2.894 1.00 0.41 C ATOM 101 O ASN A 8 4.563 -4.688 -3.915 1.00 0.57 O ATOM 102 CB ASN A 8 3.969 -7.665 -3.067 1.00 0.55 C ATOM 103 CG ASN A 8 3.131 -8.922 -2.915 1.00 1.40 C ATOM 104 OD1 ASN A 8 1.955 -8.956 -3.284 1.00 2.09 O ATOM 105 ND2 ASN A 8 3.728 -9.957 -2.348 1.00 2.19 N ATOM 0 H ASN A 8 2.226 -6.834 -4.674 1.00 0.37 H new ATOM 0 HA ASN A 8 2.688 -6.436 -1.875 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.411 -7.649 -4.063 1.00 0.55 H new ATOM 0 HB3 ASN A 8 4.792 -7.696 -2.353 1.00 0.55 H new ATOM 0 HD21 ASN A 8 3.213 -10.825 -2.202 1.00 2.19 H new ATOM 0 HD22 ASN A 8 4.703 -9.887 -2.057 1.00 2.19 H new ATOM 112 N CYS A 9 4.387 -4.699 -1.697 1.00 0.34 N ATOM 113 CA CYS A 9 5.216 -3.507 -1.544 1.00 0.41 C ATOM 114 C CYS A 9 5.671 -3.386 -0.112 1.00 0.44 C ATOM 115 O CYS A 9 5.305 -4.100 0.826 1.00 0.62 O ATOM 116 CB CYS A 9 4.440 -2.256 -1.981 1.00 0.59 C ATOM 117 SG CYS A 9 2.897 -1.962 -1.055 1.00 1.11 S ATOM 0 H CYS A 9 4.070 -5.108 -0.818 1.00 0.34 H new ATOM 0 HA CYS A 9 6.095 -3.596 -2.183 1.00 0.41 H new ATOM 0 HB2 CYS A 9 5.087 -1.386 -1.870 1.00 0.59 H new ATOM 0 HB3 CYS A 9 4.202 -2.343 -3.041 1.00 0.59 H new ATOM 122 N VAL A 10 6.565 -2.418 0.086 1.00 0.51 N ATOM 123 CA VAL A 10 7.148 -2.166 1.401 1.00 0.66 C ATOM 124 C VAL A 10 6.450 -1.011 2.075 1.00 0.62 C ATOM 125 O VAL A 10 5.869 -0.077 1.514 1.00 0.93 O ATOM 126 CB VAL A 10 8.666 -1.877 1.318 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.415 -3.078 0.763 1.00 1.70 C ATOM 128 CG2 VAL A 10 8.943 -0.637 0.478 1.00 1.52 C ATOM 0 H VAL A 10 6.901 -1.796 -0.649 1.00 0.51 H new ATOM 0 HA VAL A 10 7.010 -3.072 1.991 1.00 0.66 H new ATOM 0 HB VAL A 10 9.025 -1.686 2.329 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.480 -2.852 0.714 1.00 1.70 H new ATOM 0 HG12 VAL A 10 9.257 -3.938 1.414 1.00 1.70 H new ATOM 0 HG13 VAL A 10 9.046 -3.307 -0.237 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.017 -0.458 0.437 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.562 -0.789 -0.532 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.448 0.224 0.927 1.00 1.52 H new ATOM 138 N TYR A 11 6.512 -1.072 3.402 1.00 0.92 N ATOM 139 CA TYR A 11 5.850 -0.103 4.264 1.00 1.15 C ATOM 140 C TYR A 11 6.620 1.197 4.278 1.00 1.00 C ATOM 141 O TYR A 11 7.507 1.511 5.078 1.00 1.61 O ATOM 142 CB TYR A 11 5.718 -0.667 5.685 1.00 1.97 C ATOM 143 CG TYR A 11 5.070 0.280 6.673 1.00 2.55 C ATOM 144 CD1 TYR A 11 3.695 0.469 6.685 1.00 3.30 C ATOM 145 CD2 TYR A 11 5.834 0.985 7.592 1.00 2.90 C ATOM 146 CE1 TYR A 11 3.100 1.332 7.582 1.00 4.26 C ATOM 147 CE2 TYR A 11 5.246 1.850 8.494 1.00 3.82 C ATOM 148 CZ TYR A 11 3.881 2.019 8.486 1.00 4.46 C ATOM 149 OH TYR A 11 3.286 2.877 9.383 1.00 5.54 O ATOM 0 H TYR A 11 7.023 -1.795 3.908 1.00 0.92 H new ATOM 0 HA TYR A 11 4.851 0.093 3.874 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.135 -1.587 5.646 1.00 1.97 H new ATOM 0 HB3 TYR A 11 6.709 -0.933 6.051 1.00 1.97 H new ATOM 0 HD1 TYR A 11 3.080 -0.069 5.979 1.00 3.30 H new ATOM 0 HD2 TYR A 11 6.906 0.855 7.602 1.00 2.90 H new ATOM 0 HE1 TYR A 11 2.029 1.468 7.576 1.00 4.26 H new ATOM 0 HE2 TYR A 11 5.855 2.391 9.203 1.00 3.82 H new ATOM 0 HH TYR A 11 3.973 3.283 9.952 1.00 5.54 H new ATOM 159 N VAL A 12 6.271 2.024 3.301 1.00 0.59 N ATOM 160 CA VAL A 12 6.804 3.379 3.201 1.00 0.92 C ATOM 161 C VAL A 12 5.754 4.302 2.604 1.00 0.73 C ATOM 162 O VAL A 12 5.802 4.849 1.501 1.00 1.16 O ATOM 163 CB VAL A 12 8.119 3.418 2.373 1.00 1.65 C ATOM 164 CG1 VAL A 12 7.904 2.911 0.953 1.00 2.26 C ATOM 165 CG2 VAL A 12 8.718 4.819 2.363 1.00 2.45 C ATOM 0 H VAL A 12 5.615 1.778 2.560 1.00 0.59 H new ATOM 0 HA VAL A 12 7.050 3.726 4.205 1.00 0.92 H new ATOM 0 HB VAL A 12 8.828 2.747 2.858 1.00 1.65 H new ATOM 0 HG11 VAL A 12 8.845 2.953 0.405 1.00 2.26 H new ATOM 0 HG12 VAL A 12 7.548 1.881 0.984 1.00 2.26 H new ATOM 0 HG13 VAL A 12 7.164 3.535 0.452 1.00 2.26 H new ATOM 0 HG21 VAL A 12 9.637 4.818 1.777 1.00 2.45 H new ATOM 0 HG22 VAL A 12 8.006 5.516 1.920 1.00 2.45 H new ATOM 0 HG23 VAL A 12 8.940 5.127 3.385 1.00 2.45 H new ATOM 175 N PRO A 13 4.685 4.533 3.398 1.00 1.01 N ATOM 176 CA PRO A 13 3.521 5.318 2.963 1.00 1.29 C ATOM 177 C PRO A 13 3.850 6.769 2.731 1.00 1.09 C ATOM 178 O PRO A 13 3.195 7.555 2.040 1.00 1.07 O ATOM 179 CB PRO A 13 2.524 5.179 4.123 1.00 2.06 C ATOM 180 CG PRO A 13 3.031 4.045 4.947 1.00 2.35 C ATOM 181 CD PRO A 13 4.522 4.054 4.777 1.00 1.71 C ATOM 0 HA PRO A 13 3.137 4.957 2.009 1.00 1.29 H new ATOM 0 HB2 PRO A 13 2.472 6.097 4.708 1.00 2.06 H new ATOM 0 HB3 PRO A 13 1.518 4.978 3.755 1.00 2.06 H new ATOM 0 HG2 PRO A 13 2.756 4.168 5.994 1.00 2.35 H new ATOM 0 HG3 PRO A 13 2.605 3.098 4.615 1.00 2.35 H new ATOM 0 HD2 PRO A 13 5.008 4.714 5.495 1.00 1.71 H new ATOM 0 HD3 PRO A 13 4.952 3.062 4.915 1.00 1.71 H new ATOM 189 N ALA A 14 4.967 7.167 3.338 1.00 1.33 N ATOM 190 CA ALA A 14 5.453 8.546 3.253 1.00 1.64 C ATOM 191 C ALA A 14 5.662 8.945 1.812 1.00 1.58 C ATOM 192 O ALA A 14 5.588 10.086 1.357 1.00 1.81 O ATOM 193 CB ALA A 14 6.739 8.703 4.047 1.00 2.17 C ATOM 0 H ALA A 14 5.557 6.551 3.898 1.00 1.33 H new ATOM 0 HA ALA A 14 4.701 9.207 3.684 1.00 1.64 H new ATOM 0 HB1 ALA A 14 7.088 9.733 3.974 1.00 2.17 H new ATOM 0 HB2 ALA A 14 6.554 8.456 5.092 1.00 2.17 H new ATOM 0 HB3 ALA A 14 7.499 8.033 3.645 1.00 2.17 H new ATOM 199 N GLN A 15 5.947 7.920 1.019 1.00 1.44 N ATOM 200 CA GLN A 15 6.083 8.069 -0.422 1.00 1.44 C ATOM 201 C GLN A 15 5.252 6.996 -1.072 1.00 1.09 C ATOM 202 O GLN A 15 5.620 6.217 -1.957 1.00 1.16 O ATOM 203 CB GLN A 15 7.549 7.958 -0.846 1.00 1.84 C ATOM 204 CG GLN A 15 7.789 8.300 -2.308 1.00 2.46 C ATOM 205 CD GLN A 15 9.226 8.074 -2.730 1.00 2.98 C ATOM 206 OE1 GLN A 15 10.065 8.973 -2.639 1.00 3.41 O ATOM 207 NE2 GLN A 15 9.519 6.871 -3.194 1.00 3.57 N ATOM 0 H GLN A 15 6.089 6.968 1.355 1.00 1.44 H new ATOM 0 HA GLN A 15 5.736 9.054 -0.734 1.00 1.44 H new ATOM 0 HB2 GLN A 15 8.149 8.621 -0.223 1.00 1.84 H new ATOM 0 HB3 GLN A 15 7.897 6.942 -0.658 1.00 1.84 H new ATOM 0 HG2 GLN A 15 7.131 7.695 -2.932 1.00 2.46 H new ATOM 0 HG3 GLN A 15 7.523 9.343 -2.482 1.00 2.46 H new ATOM 0 HE21 GLN A 15 8.794 6.156 -3.252 1.00 3.57 H new ATOM 0 HE22 GLN A 15 10.470 6.658 -3.494 1.00 3.57 H new ATOM 216 N ASN A 16 4.020 6.945 -0.576 1.00 0.85 N ATOM 217 CA ASN A 16 3.055 5.906 -0.929 1.00 0.74 C ATOM 218 C ASN A 16 2.829 5.853 -2.422 1.00 0.63 C ATOM 219 O ASN A 16 2.335 6.747 -3.115 1.00 0.65 O ATOM 220 CB ASN A 16 1.739 6.174 -0.200 1.00 0.93 C ATOM 221 CG ASN A 16 0.719 5.068 -0.362 1.00 0.87 C ATOM 222 OD1 ASN A 16 1.064 3.902 -0.545 1.00 1.63 O ATOM 223 ND2 ASN A 16 -0.549 5.433 -0.284 1.00 1.28 N ATOM 0 H ASN A 16 3.659 7.629 0.088 1.00 0.85 H new ATOM 0 HA ASN A 16 3.453 4.939 -0.623 1.00 0.74 H new ATOM 0 HB2 ASN A 16 1.944 6.315 0.861 1.00 0.93 H new ATOM 0 HB3 ASN A 16 1.313 7.107 -0.569 1.00 0.93 H new ATOM 0 HD21 ASN A 16 -1.287 4.735 -0.377 1.00 1.28 H new ATOM 0 HD22 ASN A 16 -0.789 6.412 -0.131 1.00 1.28 H new ATOM 230 N PRO A 17 3.217 4.698 -3.001 1.00 0.65 N ATOM 231 CA PRO A 17 3.062 4.422 -4.438 1.00 0.61 C ATOM 232 C PRO A 17 1.651 4.032 -4.793 1.00 0.60 C ATOM 233 O PRO A 17 1.185 3.933 -5.931 1.00 0.86 O ATOM 234 CB PRO A 17 4.001 3.239 -4.652 1.00 0.79 C ATOM 235 CG PRO A 17 3.932 2.502 -3.362 1.00 0.94 C ATOM 236 CD PRO A 17 3.851 3.562 -2.299 1.00 0.84 C ATOM 0 HA PRO A 17 3.284 5.292 -5.055 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.679 2.617 -5.487 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.017 3.568 -4.873 1.00 0.79 H new ATOM 0 HG2 PRO A 17 3.062 1.847 -3.330 1.00 0.94 H new ATOM 0 HG3 PRO A 17 4.810 1.872 -3.222 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.256 3.233 -1.447 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.837 3.825 -1.917 1.00 0.84 H new ATOM 244 N CYS A 18 0.896 3.789 -3.730 1.00 0.52 N ATOM 245 CA CYS A 18 -0.481 3.339 -3.843 1.00 0.52 C ATOM 246 C CYS A 18 -1.377 4.494 -4.151 1.00 0.44 C ATOM 247 O CYS A 18 -1.119 5.685 -3.948 1.00 0.49 O ATOM 248 CB CYS A 18 -0.925 2.691 -2.540 1.00 0.71 C ATOM 249 SG CYS A 18 0.030 1.224 -2.079 1.00 1.03 S ATOM 0 H CYS A 18 1.221 3.898 -2.769 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.543 2.610 -4.651 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -0.851 3.426 -1.738 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -1.976 2.415 -2.624 1.00 0.71 H new ATOM 254 N CYS A 19 -2.532 4.129 -4.703 1.00 0.43 N ATOM 255 CA CYS A 19 -3.594 5.101 -4.939 1.00 0.44 C ATOM 256 C CYS A 19 -4.106 5.589 -3.613 1.00 0.40 C ATOM 257 O CYS A 19 -4.221 4.908 -2.590 1.00 0.41 O ATOM 258 CB CYS A 19 -4.727 4.495 -5.771 1.00 0.56 C ATOM 259 SG CYS A 19 -4.370 4.408 -7.557 1.00 1.12 S ATOM 0 H CYS A 19 -2.754 3.177 -4.992 1.00 0.43 H new ATOM 0 HA CYS A 19 -3.193 5.940 -5.508 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -4.937 3.491 -5.403 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.631 5.085 -5.620 1.00 0.56 H new ATOM 264 N ARG A 20 -4.420 6.881 -3.618 1.00 0.50 N ATOM 265 CA ARG A 20 -4.828 7.590 -2.409 1.00 0.57 C ATOM 266 C ARG A 20 -6.055 6.951 -1.815 1.00 0.49 C ATOM 267 O ARG A 20 -7.190 6.941 -2.302 1.00 0.63 O ATOM 268 CB ARG A 20 -5.056 9.069 -2.714 1.00 0.81 C ATOM 269 CG ARG A 20 -3.785 9.772 -3.151 1.00 1.60 C ATOM 270 CD ARG A 20 -4.038 11.192 -3.620 1.00 2.27 C ATOM 271 NE ARG A 20 -2.824 11.797 -4.164 1.00 2.90 N ATOM 272 CZ ARG A 20 -2.807 12.675 -5.164 1.00 3.86 C ATOM 273 NH1 ARG A 20 -3.947 13.104 -5.689 1.00 4.34 N ATOM 274 NH2 ARG A 20 -1.649 13.136 -5.623 1.00 4.72 N ATOM 0 H ARG A 20 -4.399 7.464 -4.455 1.00 0.50 H new ATOM 0 HA ARG A 20 -4.029 7.522 -1.670 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -5.808 9.164 -3.497 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -5.455 9.563 -1.828 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -3.079 9.787 -2.321 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -3.318 9.205 -3.956 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -4.819 11.192 -4.380 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -4.404 11.792 -2.787 1.00 2.27 H new ATOM 0 HE ARG A 20 -1.931 11.529 -3.750 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -4.836 12.761 -5.326 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -3.934 13.777 -6.455 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -0.773 12.817 -5.209 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -1.636 13.809 -6.389 1.00 4.72 H new ATOM 288 N GLY A 21 -5.798 6.345 -0.665 1.00 0.42 N ATOM 289 CA GLY A 21 -6.793 5.554 0.027 1.00 0.43 C ATOM 290 C GLY A 21 -6.216 4.219 0.453 1.00 0.40 C ATOM 291 O GLY A 21 -6.661 3.617 1.431 1.00 0.55 O ATOM 0 H GLY A 21 -4.896 6.390 -0.191 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -7.152 6.096 0.902 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.653 5.393 -0.623 1.00 0.43 H new ATOM 295 N LEU A 22 -5.203 3.768 -0.282 1.00 0.31 N ATOM 296 CA LEU A 22 -4.530 2.509 0.007 1.00 0.33 C ATOM 297 C LEU A 22 -3.190 2.799 0.628 1.00 0.39 C ATOM 298 O LEU A 22 -2.521 3.818 0.446 1.00 0.50 O ATOM 299 CB LEU A 22 -4.354 1.681 -1.272 1.00 0.38 C ATOM 300 CG LEU A 22 -5.651 1.296 -1.996 1.00 0.48 C ATOM 301 CD1 LEU A 22 -6.232 2.475 -2.754 1.00 1.25 C ATOM 302 CD2 LEU A 22 -5.404 0.139 -2.939 1.00 1.15 C ATOM 0 H LEU A 22 -4.828 4.264 -1.091 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.138 1.930 0.701 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.726 2.243 -1.964 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.814 0.768 -1.021 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.376 0.991 -1.241 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -7.150 2.168 -3.256 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -6.452 3.283 -2.057 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -5.512 2.821 -3.495 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -6.333 -0.123 -3.445 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -4.656 0.426 -3.678 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -5.044 -0.721 -2.374 1.00 1.15 H new ATOM 314 N GLN A 23 -2.750 1.837 1.435 1.00 0.43 N ATOM 315 CA GLN A 23 -1.504 1.969 2.187 1.00 0.54 C ATOM 316 C GLN A 23 -0.684 0.713 2.062 1.00 0.41 C ATOM 317 O GLN A 23 -1.093 -0.433 2.249 1.00 0.42 O ATOM 318 CB GLN A 23 -1.795 2.233 3.665 1.00 0.76 C ATOM 319 CG GLN A 23 -2.627 3.479 3.927 1.00 1.45 C ATOM 320 CD GLN A 23 -2.996 3.632 5.391 1.00 2.11 C ATOM 321 OE1 GLN A 23 -3.138 2.646 6.115 1.00 2.66 O ATOM 322 NE2 GLN A 23 -3.162 4.866 5.836 1.00 2.84 N ATOM 0 H GLN A 23 -3.239 0.955 1.586 1.00 0.43 H new ATOM 0 HA GLN A 23 -0.947 2.810 1.775 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -2.314 1.370 4.081 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -0.849 2.323 4.199 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -2.071 4.358 3.602 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -3.537 3.437 3.328 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -3.035 5.657 5.205 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -3.417 5.027 6.810 1.00 2.84 H new ATOM 331 N CYS A 24 0.580 0.930 1.711 1.00 0.46 N ATOM 332 CA CYS A 24 1.560 -0.153 1.669 1.00 0.44 C ATOM 333 C CYS A 24 1.874 -0.623 3.062 1.00 0.40 C ATOM 334 O CYS A 24 2.567 -0.028 3.894 1.00 0.57 O ATOM 335 CB CYS A 24 2.848 0.283 0.964 1.00 0.61 C ATOM 336 SG CYS A 24 2.824 0.056 -0.842 1.00 1.14 S ATOM 0 H CYS A 24 0.950 1.844 1.452 1.00 0.46 H new ATOM 0 HA CYS A 24 1.124 -0.974 1.099 1.00 0.44 H new ATOM 0 HB2 CYS A 24 3.031 1.335 1.184 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.684 -0.280 1.379 1.00 0.61 H new ATOM 341 N ARG A 25 1.321 -1.790 3.353 1.00 0.35 N ATOM 342 CA ARG A 25 1.527 -2.443 4.636 1.00 0.45 C ATOM 343 C ARG A 25 2.557 -3.528 4.445 1.00 0.43 C ATOM 344 O ARG A 25 2.911 -3.985 3.355 1.00 0.56 O ATOM 345 CB ARG A 25 0.199 -3.018 5.141 1.00 0.57 C ATOM 346 CG ARG A 25 0.208 -3.417 6.610 1.00 1.37 C ATOM 347 CD ARG A 25 0.461 -2.220 7.523 1.00 1.70 C ATOM 348 NE ARG A 25 -0.524 -1.150 7.336 1.00 2.29 N ATOM 349 CZ ARG A 25 -0.528 -0.012 8.029 1.00 2.97 C ATOM 350 NH1 ARG A 25 0.352 0.184 9.003 1.00 3.32 N ATOM 351 NH2 ARG A 25 -1.427 0.923 7.758 1.00 3.76 N ATOM 0 H ARG A 25 0.721 -2.308 2.711 1.00 0.35 H new ATOM 0 HA ARG A 25 1.884 -1.734 5.383 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.587 -2.280 4.982 1.00 0.57 H new ATOM 0 HB3 ARG A 25 -0.057 -3.891 4.541 1.00 0.57 H new ATOM 0 HG2 ARG A 25 -0.747 -3.875 6.868 1.00 1.37 H new ATOM 0 HG3 ARG A 25 0.978 -4.170 6.777 1.00 1.37 H new ATOM 0 HD2 ARG A 25 0.441 -2.550 8.562 1.00 1.70 H new ATOM 0 HD3 ARG A 25 1.460 -1.827 7.332 1.00 1.70 H new ATOM 0 HE ARG A 25 -1.250 -1.285 6.633 1.00 2.29 H new ATOM 0 HH11 ARG A 25 1.037 -0.539 9.225 1.00 3.32 H new ATOM 0 HH12 ARG A 25 0.344 1.057 9.530 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -2.114 0.771 7.020 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -1.432 1.795 8.287 1.00 3.76 H new ATOM 365 N TYR A 26 3.099 -3.978 5.583 1.00 0.57 N ATOM 366 CA TYR A 26 4.162 -4.990 5.605 1.00 0.66 C ATOM 367 C TYR A 26 3.793 -6.186 4.769 1.00 0.54 C ATOM 368 O TYR A 26 3.096 -7.141 5.127 1.00 0.68 O ATOM 369 CB TYR A 26 4.456 -5.426 7.042 1.00 0.94 C ATOM 370 CG TYR A 26 5.153 -4.375 7.866 1.00 1.57 C ATOM 371 CD1 TYR A 26 6.537 -4.284 7.871 1.00 2.25 C ATOM 372 CD2 TYR A 26 4.432 -3.477 8.640 1.00 2.34 C ATOM 373 CE1 TYR A 26 7.186 -3.327 8.626 1.00 3.35 C ATOM 374 CE2 TYR A 26 5.073 -2.518 9.399 1.00 3.40 C ATOM 375 CZ TYR A 26 6.448 -2.447 9.389 1.00 3.83 C ATOM 376 OH TYR A 26 7.088 -1.493 10.145 1.00 5.02 O ATOM 0 H TYR A 26 2.816 -3.654 6.508 1.00 0.57 H new ATOM 0 HA TYR A 26 5.059 -4.540 5.180 1.00 0.66 H new ATOM 0 HB2 TYR A 26 3.519 -5.694 7.529 1.00 0.94 H new ATOM 0 HB3 TYR A 26 5.072 -6.325 7.020 1.00 0.94 H new ATOM 0 HD1 TYR A 26 7.117 -4.973 7.275 1.00 2.25 H new ATOM 0 HD2 TYR A 26 3.353 -3.529 8.649 1.00 2.34 H new ATOM 0 HE1 TYR A 26 8.264 -3.268 8.619 1.00 3.35 H new ATOM 0 HE2 TYR A 26 4.498 -1.827 9.998 1.00 3.40 H new ATOM 0 HH TYR A 26 6.423 -0.953 10.622 1.00 5.02 H new ATOM 386 N GLY A 27 4.287 -6.127 3.538 1.00 0.43 N ATOM 387 CA GLY A 27 4.061 -7.183 2.579 1.00 0.42 C ATOM 388 C GLY A 27 3.400 -6.669 1.319 1.00 0.34 C ATOM 389 O GLY A 27 3.879 -6.913 0.209 1.00 0.39 O ATOM 0 H GLY A 27 4.849 -5.352 3.186 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.012 -7.652 2.325 1.00 0.42 H new ATOM 0 HA3 GLY A 27 3.435 -7.954 3.029 1.00 0.42 H new ATOM 393 N LYS A 28 2.327 -5.910 1.486 1.00 0.32 N ATOM 394 CA LYS A 28 1.534 -5.473 0.351 1.00 0.38 C ATOM 395 C LYS A 28 0.706 -4.278 0.714 1.00 0.29 C ATOM 396 O LYS A 28 0.433 -3.885 1.853 1.00 0.28 O ATOM 397 CB LYS A 28 0.632 -6.608 -0.156 1.00 0.60 C ATOM 398 CG LYS A 28 -0.349 -7.141 0.879 1.00 0.68 C ATOM 399 CD LYS A 28 -1.307 -8.148 0.259 1.00 1.17 C ATOM 400 CE LYS A 28 -2.255 -8.734 1.298 1.00 1.65 C ATOM 401 NZ LYS A 28 -3.283 -9.617 0.683 1.00 2.20 N ATOM 0 H LYS A 28 1.988 -5.586 2.392 1.00 0.32 H new ATOM 0 HA LYS A 28 2.219 -5.193 -0.449 1.00 0.38 H new ATOM 0 HB2 LYS A 28 0.072 -6.252 -1.020 1.00 0.60 H new ATOM 0 HB3 LYS A 28 1.261 -7.429 -0.500 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.199 -7.611 1.696 1.00 0.68 H new ATOM 0 HG3 LYS A 28 -0.914 -6.314 1.309 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -1.884 -7.664 -0.529 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -0.738 -8.951 -0.209 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -1.682 -9.301 2.032 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -2.748 -7.924 1.836 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -3.906 -9.994 1.426 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -3.847 -9.070 0.002 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -2.815 -10.405 0.191 1.00 2.20 H new ATOM 415 N CYS A 29 0.268 -3.639 -0.355 1.00 0.32 N ATOM 416 CA CYS A 29 -0.578 -2.468 -0.277 1.00 0.33 C ATOM 417 C CYS A 29 -1.992 -2.898 -0.021 1.00 0.34 C ATOM 418 O CYS A 29 -2.633 -3.706 -0.692 1.00 0.52 O ATOM 419 CB CYS A 29 -0.500 -1.688 -1.586 1.00 0.48 C ATOM 420 SG CYS A 29 -1.398 -0.111 -1.563 1.00 0.95 S ATOM 0 H CYS A 29 0.493 -3.922 -1.309 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.241 -1.826 0.537 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.547 -1.494 -1.819 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -0.896 -2.308 -2.390 1.00 0.48 H new ATOM 425 N LEU A 30 -2.526 -2.336 1.048 1.00 0.32 N ATOM 426 CA LEU A 30 -3.880 -2.627 1.474 1.00 0.38 C ATOM 427 C LEU A 30 -4.670 -1.353 1.536 1.00 0.33 C ATOM 428 O LEU A 30 -4.309 -0.298 2.065 1.00 0.45 O ATOM 429 CB LEU A 30 -3.878 -3.307 2.845 1.00 0.53 C ATOM 430 CG LEU A 30 -3.169 -4.663 2.905 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.160 -5.198 4.330 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.837 -5.659 1.970 1.00 1.19 C ATOM 0 H LEU A 30 -2.035 -1.668 1.642 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.338 -3.305 0.754 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.405 -2.637 3.563 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -4.911 -3.442 3.166 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.138 -4.524 2.580 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.652 -6.162 4.353 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.636 -4.496 4.979 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.185 -5.319 4.680 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.318 -6.616 2.027 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.878 -5.792 2.264 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -3.794 -5.284 0.948 1.00 1.19 H new ATOM 444 N VAL A 31 -5.845 -1.433 0.929 1.00 0.44 N ATOM 445 CA VAL A 31 -6.812 -0.352 0.992 1.00 0.51 C ATOM 446 C VAL A 31 -7.442 -0.367 2.360 1.00 0.58 C ATOM 447 O VAL A 31 -7.661 -1.377 3.033 1.00 0.86 O ATOM 448 CB VAL A 31 -7.891 -0.481 -0.112 1.00 0.82 C ATOM 449 CG1 VAL A 31 -8.651 -1.795 0.001 1.00 1.54 C ATOM 450 CG2 VAL A 31 -8.851 0.702 -0.074 1.00 1.54 C ATOM 0 H VAL A 31 -6.151 -2.240 0.385 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.304 0.597 0.820 1.00 0.51 H new ATOM 0 HB VAL A 31 -7.378 -0.477 -1.074 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -9.400 -1.851 -0.789 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -7.955 -2.628 -0.099 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -9.144 -1.848 0.972 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -9.599 0.589 -0.858 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -9.345 0.738 0.897 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -8.296 1.626 -0.233 1.00 1.54 H new ATOM 460 N GLN A 32 -7.737 0.839 2.834 1.00 0.61 N ATOM 461 CA GLN A 32 -8.289 1.026 4.169 1.00 0.89 C ATOM 462 C GLN A 32 -9.691 0.477 4.225 1.00 1.12 C ATOM 463 O GLN A 32 -10.734 1.126 4.113 1.00 1.44 O ATOM 464 CB GLN A 32 -8.271 2.506 4.555 1.00 1.14 C ATOM 465 CG GLN A 32 -8.636 2.751 6.008 1.00 1.54 C ATOM 466 CD GLN A 32 -7.694 2.051 6.967 1.00 2.11 C ATOM 467 OE1 GLN A 32 -7.911 0.901 7.342 1.00 2.63 O ATOM 468 NE2 GLN A 32 -6.645 2.745 7.371 1.00 2.71 N ATOM 0 H GLN A 32 -7.602 1.704 2.310 1.00 0.61 H new ATOM 0 HA GLN A 32 -7.672 0.483 4.885 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -7.278 2.912 4.363 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -8.967 3.050 3.916 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -8.623 3.823 6.207 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -9.654 2.406 6.187 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -6.503 3.697 7.034 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -5.977 2.328 8.019 1.00 2.71 H new