USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 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 :FLIP no HD1:sc= -0.354 F(o=-1.9,f=-0.35) USER MOD Single : A 8 ASN : amide:sc= -0.0615 K(o=-0.062,f=-0.69) 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= -0.545 K(o=-0.54,f=-3.1!) USER MOD Single : A 23 GLN : amide:sc= -0.0909 X(o=-0.091,f=-0.28) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0389) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -0.055 2.782 -9.845 1.00 1.05 N ATOM 14 CA CYS A 2 -1.085 2.931 -8.829 1.00 0.76 C ATOM 15 C CYS A 2 -1.154 1.656 -8.032 1.00 0.64 C ATOM 16 O CYS A 2 -1.526 0.557 -8.454 1.00 0.82 O ATOM 17 CB CYS A 2 -2.437 3.239 -9.485 1.00 0.94 C ATOM 18 SG CYS A 2 -3.566 4.246 -8.462 1.00 0.92 S ATOM 0 HA CYS A 2 -0.842 3.762 -8.167 1.00 0.76 H new ATOM 0 HB2 CYS A 2 -2.259 3.759 -10.426 1.00 0.94 H new ATOM 0 HB3 CYS A 2 -2.930 2.298 -9.729 1.00 0.94 H new ATOM 23 N GLY A 3 -0.713 1.790 -6.785 1.00 0.51 N ATOM 24 CA GLY A 3 -0.701 0.670 -5.859 1.00 0.60 C ATOM 25 C GLY A 3 -2.086 0.127 -5.597 1.00 0.51 C ATOM 26 O GLY A 3 -2.961 0.849 -5.106 1.00 0.55 O ATOM 0 H GLY A 3 -0.360 2.664 -6.395 1.00 0.51 H new ATOM 0 HA2 GLY A 3 -0.072 -0.124 -6.261 1.00 0.60 H new ATOM 0 HA3 GLY A 3 -0.253 0.985 -4.917 1.00 0.60 H new ATOM 30 N ILE A 4 -2.270 -1.143 -5.928 1.00 0.46 N ATOM 31 CA ILE A 4 -3.559 -1.806 -5.816 1.00 0.44 C ATOM 32 C ILE A 4 -3.592 -2.677 -4.587 1.00 0.39 C ATOM 33 O ILE A 4 -2.615 -3.069 -3.947 1.00 0.41 O ATOM 34 CB ILE A 4 -3.854 -2.661 -7.067 1.00 0.46 C ATOM 35 CG1 ILE A 4 -2.667 -3.583 -7.372 1.00 0.45 C ATOM 36 CG2 ILE A 4 -4.163 -1.762 -8.260 1.00 0.66 C ATOM 37 CD1 ILE A 4 -2.848 -4.434 -8.611 1.00 0.75 C ATOM 0 H ILE A 4 -1.526 -1.744 -6.283 1.00 0.46 H new ATOM 0 HA ILE A 4 -4.326 -1.036 -5.734 1.00 0.44 H new ATOM 0 HB ILE A 4 -4.728 -3.282 -6.871 1.00 0.46 H new ATOM 0 HG12 ILE A 4 -1.770 -2.976 -7.489 1.00 0.45 H new ATOM 0 HG13 ILE A 4 -2.499 -4.237 -6.516 1.00 0.45 H new ATOM 0 HG21 ILE A 4 -4.369 -2.377 -9.136 1.00 0.66 H new ATOM 0 HG22 ILE A 4 -5.034 -1.147 -8.036 1.00 0.66 H new ATOM 0 HG23 ILE A 4 -3.307 -1.119 -8.462 1.00 0.66 H new ATOM 0 HD11 ILE A 4 -1.965 -5.057 -8.757 1.00 0.75 H new ATOM 0 HD12 ILE A 4 -3.725 -5.070 -8.491 1.00 0.75 H new ATOM 0 HD13 ILE A 4 -2.984 -3.789 -9.479 1.00 0.75 H new ATOM 49 N LEU A 5 -4.830 -3.048 -4.255 1.00 0.45 N ATOM 50 CA LEU A 5 -5.165 -3.746 -3.006 1.00 0.57 C ATOM 51 C LEU A 5 -4.589 -5.145 -2.935 1.00 0.54 C ATOM 52 O LEU A 5 -4.906 -6.005 -2.110 1.00 0.78 O ATOM 53 CB LEU A 5 -6.685 -3.814 -2.853 1.00 0.72 C ATOM 54 CG LEU A 5 -7.433 -4.408 -4.051 1.00 0.75 C ATOM 55 CD1 LEU A 5 -8.547 -5.330 -3.581 1.00 1.02 C ATOM 56 CD2 LEU A 5 -8.003 -3.299 -4.925 1.00 1.25 C ATOM 0 H LEU A 5 -5.639 -2.872 -4.850 1.00 0.45 H new ATOM 0 HA LEU A 5 -4.718 -3.175 -2.192 1.00 0.57 H new ATOM 0 HB2 LEU A 5 -6.919 -4.406 -1.968 1.00 0.72 H new ATOM 0 HB3 LEU A 5 -7.062 -2.807 -2.672 1.00 0.72 H new ATOM 0 HG LEU A 5 -6.726 -4.990 -4.642 1.00 0.75 H new ATOM 0 HD11 LEU A 5 -9.067 -5.742 -4.446 1.00 1.02 H new ATOM 0 HD12 LEU A 5 -8.122 -6.142 -2.991 1.00 1.02 H new ATOM 0 HD13 LEU A 5 -9.251 -4.767 -2.969 1.00 1.02 H new ATOM 0 HD21 LEU A 5 -8.531 -3.738 -5.771 1.00 1.25 H new ATOM 0 HD22 LEU A 5 -8.695 -2.694 -4.340 1.00 1.25 H new ATOM 0 HD23 LEU A 5 -7.191 -2.670 -5.290 1.00 1.25 H new ATOM 68 N HIS A 6 -3.688 -5.419 -3.864 1.00 0.45 N ATOM 69 CA HIS A 6 -2.953 -6.680 -3.885 1.00 0.63 C ATOM 70 C HIS A 6 -1.645 -6.490 -4.600 1.00 0.57 C ATOM 71 O HIS A 6 -1.146 -7.261 -5.421 1.00 0.79 O ATOM 72 CB HIS A 6 -3.774 -7.822 -4.519 1.00 0.86 C ATOM 73 CG HIS A 6 -4.410 -7.498 -5.842 1.00 0.90 C ATOM 74 ND1 HIS A 6 -5.617 -6.958 -6.127 1.00 1.09 N flip ATOM 75 CD2 HIS A 6 -3.812 -7.753 -7.057 1.00 0.95 C flip ATOM 76 CE1 HIS A 6 -5.726 -6.896 -7.491 1.00 1.23 C flip ATOM 77 NE2 HIS A 6 -4.627 -7.381 -8.030 1.00 1.17 N flip ATOM 0 H HIS A 6 -3.444 -4.781 -4.621 1.00 0.45 H new ATOM 0 HA HIS A 6 -2.758 -6.976 -2.854 1.00 0.63 H new ATOM 0 HB2 HIS A 6 -3.123 -8.686 -4.650 1.00 0.86 H new ATOM 0 HB3 HIS A 6 -4.557 -8.116 -3.820 1.00 0.86 H new ATOM 0 HD2 HIS A 6 -2.833 -8.188 -7.193 1.00 0.95 H new ATOM 0 HE1 HIS A 6 -6.576 -6.512 -8.036 1.00 1.23 H new ATOM 0 HE2 HIS A 6 -4.436 -7.457 -9.029 1.00 1.17 H new ATOM 86 N ASP A 7 -1.028 -5.358 -4.284 1.00 0.37 N ATOM 87 CA ASP A 7 0.291 -5.031 -4.814 1.00 0.33 C ATOM 88 C ASP A 7 1.290 -5.039 -3.689 1.00 0.31 C ATOM 89 O ASP A 7 1.201 -4.403 -2.638 1.00 0.44 O ATOM 90 CB ASP A 7 0.273 -3.666 -5.507 1.00 0.39 C ATOM 91 CG ASP A 7 1.564 -3.372 -6.247 1.00 0.58 C ATOM 92 OD1 ASP A 7 1.984 -4.219 -7.064 1.00 0.96 O ATOM 93 OD2 ASP A 7 2.162 -2.302 -6.014 1.00 0.97 O ATOM 0 H ASP A 7 -1.420 -4.650 -3.663 1.00 0.37 H new ATOM 0 HA ASP A 7 0.575 -5.777 -5.556 1.00 0.33 H new ATOM 0 HB2 ASP A 7 -0.560 -3.630 -6.209 1.00 0.39 H new ATOM 0 HB3 ASP A 7 0.099 -2.888 -4.764 1.00 0.39 H new ATOM 98 N ASN A 8 2.325 -5.841 -3.906 1.00 0.37 N ATOM 99 CA ASN A 8 3.380 -6.010 -2.916 1.00 0.39 C ATOM 100 C ASN A 8 4.281 -4.807 -2.923 1.00 0.41 C ATOM 101 O ASN A 8 4.901 -4.365 -3.898 1.00 0.57 O ATOM 102 CB ASN A 8 4.173 -7.298 -3.167 1.00 0.55 C ATOM 103 CG ASN A 8 4.761 -7.386 -4.565 1.00 1.40 C ATOM 104 OD1 ASN A 8 4.076 -7.780 -5.508 1.00 2.09 O ATOM 105 ND2 ASN A 8 6.038 -7.056 -4.705 1.00 2.19 N ATOM 0 H ASN A 8 2.456 -6.385 -4.759 1.00 0.37 H new ATOM 0 HA ASN A 8 2.924 -6.099 -1.930 1.00 0.39 H new ATOM 0 HB2 ASN A 8 4.980 -7.366 -2.437 1.00 0.55 H new ATOM 0 HB3 ASN A 8 3.520 -8.155 -3.002 1.00 0.55 H new ATOM 0 HD21 ASN A 8 6.485 -7.125 -5.619 1.00 2.19 H new ATOM 0 HD22 ASN A 8 6.573 -6.733 -3.899 1.00 2.19 H new ATOM 112 N CYS A 9 4.363 -4.208 -1.739 1.00 0.34 N ATOM 113 CA CYS A 9 5.118 -2.975 -1.546 1.00 0.41 C ATOM 114 C CYS A 9 5.671 -2.932 -0.149 1.00 0.44 C ATOM 115 O CYS A 9 5.420 -3.741 0.754 1.00 0.62 O ATOM 116 CB CYS A 9 4.222 -1.757 -1.796 1.00 0.59 C ATOM 117 SG CYS A 9 2.813 -1.619 -0.648 1.00 1.11 S ATOM 0 H CYS A 9 3.913 -4.559 -0.894 1.00 0.34 H new ATOM 0 HA CYS A 9 5.943 -2.950 -2.258 1.00 0.41 H new ATOM 0 HB2 CYS A 9 4.827 -0.853 -1.721 1.00 0.59 H new ATOM 0 HB3 CYS A 9 3.842 -1.803 -2.817 1.00 0.59 H new ATOM 122 N VAL A 10 6.518 -1.930 0.060 1.00 0.51 N ATOM 123 CA VAL A 10 7.103 -1.680 1.371 1.00 0.66 C ATOM 124 C VAL A 10 6.474 -0.456 1.985 1.00 0.62 C ATOM 125 O VAL A 10 6.068 0.542 1.375 1.00 0.93 O ATOM 126 CB VAL A 10 8.638 -1.506 1.305 1.00 0.93 C ATOM 127 CG1 VAL A 10 9.298 -2.794 0.840 1.00 1.70 C ATOM 128 CG2 VAL A 10 9.025 -0.350 0.397 1.00 1.52 C ATOM 0 H VAL A 10 6.815 -1.276 -0.664 1.00 0.51 H new ATOM 0 HA VAL A 10 6.901 -2.553 1.991 1.00 0.66 H new ATOM 0 HB VAL A 10 8.993 -1.273 2.309 1.00 0.93 H new ATOM 0 HG11 VAL A 10 10.378 -2.655 0.799 1.00 1.70 H new ATOM 0 HG12 VAL A 10 9.062 -3.597 1.539 1.00 1.70 H new ATOM 0 HG13 VAL A 10 8.928 -3.055 -0.151 1.00 1.70 H new ATOM 0 HG21 VAL A 10 10.111 -0.254 0.372 1.00 1.52 H new ATOM 0 HG22 VAL A 10 8.654 -0.539 -0.611 1.00 1.52 H new ATOM 0 HG23 VAL A 10 8.588 0.573 0.777 1.00 1.52 H new ATOM 138 N TYR A 11 6.380 -0.531 3.307 1.00 0.92 N ATOM 139 CA TYR A 11 5.745 0.505 4.120 1.00 1.15 C ATOM 140 C TYR A 11 6.604 1.749 4.169 1.00 1.00 C ATOM 141 O TYR A 11 7.263 2.148 5.132 1.00 1.61 O ATOM 142 CB TYR A 11 5.465 -0.034 5.534 1.00 1.97 C ATOM 143 CG TYR A 11 6.682 -0.614 6.233 1.00 2.55 C ATOM 144 CD1 TYR A 11 7.297 -1.769 5.761 1.00 3.30 C ATOM 145 CD2 TYR A 11 7.218 -0.001 7.360 1.00 2.90 C ATOM 146 CE1 TYR A 11 8.406 -2.297 6.392 1.00 4.26 C ATOM 147 CE2 TYR A 11 8.329 -0.523 7.993 1.00 3.82 C ATOM 148 CZ TYR A 11 8.920 -1.671 7.505 1.00 4.46 C ATOM 149 OH TYR A 11 10.034 -2.189 8.126 1.00 5.54 O ATOM 0 H TYR A 11 6.743 -1.315 3.850 1.00 0.92 H new ATOM 0 HA TYR A 11 4.795 0.779 3.662 1.00 1.15 H new ATOM 0 HB2 TYR A 11 5.060 0.773 6.144 1.00 1.97 H new ATOM 0 HB3 TYR A 11 4.695 -0.803 5.471 1.00 1.97 H new ATOM 0 HD1 TYR A 11 6.900 -2.261 4.886 1.00 3.30 H new ATOM 0 HD2 TYR A 11 6.759 0.897 7.746 1.00 2.90 H new ATOM 0 HE1 TYR A 11 8.868 -3.197 6.014 1.00 4.26 H new ATOM 0 HE2 TYR A 11 8.734 -0.035 8.867 1.00 3.82 H new ATOM 0 HH TYR A 11 10.270 -1.629 8.895 1.00 5.54 H new ATOM 159 N VAL A 12 6.622 2.413 3.017 1.00 0.59 N ATOM 160 CA VAL A 12 7.324 3.684 2.858 1.00 0.92 C ATOM 161 C VAL A 12 6.398 4.687 2.216 1.00 0.73 C ATOM 162 O VAL A 12 6.203 4.818 1.005 1.00 1.16 O ATOM 163 CB VAL A 12 8.606 3.542 2.001 1.00 1.65 C ATOM 164 CG1 VAL A 12 9.314 4.882 1.862 1.00 2.26 C ATOM 165 CG2 VAL A 12 9.551 2.507 2.599 1.00 2.45 C ATOM 0 H VAL A 12 6.153 2.088 2.171 1.00 0.59 H new ATOM 0 HA VAL A 12 7.628 4.022 3.849 1.00 0.92 H new ATOM 0 HB VAL A 12 8.307 3.202 1.009 1.00 1.65 H new ATOM 0 HG11 VAL A 12 10.212 4.758 1.256 1.00 2.26 H new ATOM 0 HG12 VAL A 12 8.647 5.598 1.381 1.00 2.26 H new ATOM 0 HG13 VAL A 12 9.591 5.251 2.849 1.00 2.26 H new ATOM 0 HG21 VAL A 12 10.443 2.427 1.978 1.00 2.45 H new ATOM 0 HG22 VAL A 12 9.836 2.813 3.606 1.00 2.45 H new ATOM 0 HG23 VAL A 12 9.051 1.539 2.642 1.00 2.45 H new ATOM 175 N PRO A 13 5.730 5.472 3.082 1.00 1.01 N ATOM 176 CA PRO A 13 4.796 6.524 2.652 1.00 1.29 C ATOM 177 C PRO A 13 5.463 7.604 1.831 1.00 1.09 C ATOM 178 O PRO A 13 4.916 8.268 0.939 1.00 1.07 O ATOM 179 CB PRO A 13 4.272 7.111 3.967 1.00 2.06 C ATOM 180 CG PRO A 13 4.562 6.080 4.999 1.00 2.35 C ATOM 181 CD PRO A 13 5.813 5.386 4.549 1.00 1.71 C ATOM 0 HA PRO A 13 4.017 6.118 2.007 1.00 1.29 H new ATOM 0 HB2 PRO A 13 4.767 8.053 4.202 1.00 2.06 H new ATOM 0 HB3 PRO A 13 3.204 7.318 3.907 1.00 2.06 H new ATOM 0 HG2 PRO A 13 4.700 6.537 5.979 1.00 2.35 H new ATOM 0 HG3 PRO A 13 3.736 5.375 5.089 1.00 2.35 H new ATOM 0 HD2 PRO A 13 6.707 5.878 4.932 1.00 1.71 H new ATOM 0 HD3 PRO A 13 5.846 4.352 4.891 1.00 1.71 H new ATOM 189 N ALA A 14 6.757 7.795 2.148 1.00 1.33 N ATOM 190 CA ALA A 14 7.598 8.813 1.499 1.00 1.64 C ATOM 191 C ALA A 14 7.448 8.746 0.002 1.00 1.58 C ATOM 192 O ALA A 14 7.395 9.709 -0.764 1.00 1.81 O ATOM 193 CB ALA A 14 9.059 8.636 1.899 1.00 2.17 C ATOM 0 H ALA A 14 7.245 7.250 2.858 1.00 1.33 H new ATOM 0 HA ALA A 14 7.267 9.796 1.834 1.00 1.64 H new ATOM 0 HB1 ALA A 14 9.665 9.398 1.409 1.00 2.17 H new ATOM 0 HB2 ALA A 14 9.155 8.736 2.980 1.00 2.17 H new ATOM 0 HB3 ALA A 14 9.403 7.648 1.594 1.00 2.17 H new ATOM 199 N GLN A 15 7.360 7.505 -0.463 1.00 1.44 N ATOM 200 CA GLN A 15 7.042 7.231 -1.852 1.00 1.44 C ATOM 201 C GLN A 15 5.969 6.182 -1.897 1.00 1.09 C ATOM 202 O GLN A 15 6.101 5.029 -2.314 1.00 1.16 O ATOM 203 CB GLN A 15 8.265 6.765 -2.645 1.00 1.84 C ATOM 204 CG GLN A 15 7.993 6.680 -4.141 1.00 2.46 C ATOM 205 CD GLN A 15 9.092 5.978 -4.913 1.00 2.98 C ATOM 206 OE1 GLN A 15 10.049 6.605 -5.367 1.00 3.41 O ATOM 207 NE2 GLN A 15 8.955 4.676 -5.087 1.00 3.57 N ATOM 0 H GLN A 15 7.506 6.672 0.107 1.00 1.44 H new ATOM 0 HA GLN A 15 6.697 8.155 -2.316 1.00 1.44 H new ATOM 0 HB2 GLN A 15 9.092 7.452 -2.468 1.00 1.84 H new ATOM 0 HB3 GLN A 15 8.579 5.787 -2.280 1.00 1.84 H new ATOM 0 HG2 GLN A 15 7.052 6.154 -4.303 1.00 2.46 H new ATOM 0 HG3 GLN A 15 7.867 7.687 -4.538 1.00 2.46 H new ATOM 0 HE21 GLN A 15 8.148 4.191 -4.695 1.00 3.57 H new ATOM 0 HE22 GLN A 15 9.657 4.155 -5.613 1.00 3.57 H new ATOM 216 N ASN A 16 4.808 6.596 -1.387 1.00 0.85 N ATOM 217 CA ASN A 16 3.607 5.762 -1.399 1.00 0.74 C ATOM 218 C ASN A 16 3.224 5.457 -2.825 1.00 0.63 C ATOM 219 O ASN A 16 2.778 6.270 -3.639 1.00 0.65 O ATOM 220 CB ASN A 16 2.451 6.470 -0.682 1.00 0.93 C ATOM 221 CG ASN A 16 1.187 5.630 -0.631 1.00 0.87 C ATOM 222 OD1 ASN A 16 0.377 5.648 -1.555 1.00 1.63 O ATOM 223 ND2 ASN A 16 1.005 4.898 0.456 1.00 1.28 N ATOM 0 H ASN A 16 4.675 7.511 -0.957 1.00 0.85 H new ATOM 0 HA ASN A 16 3.816 4.831 -0.872 1.00 0.74 H new ATOM 0 HB2 ASN A 16 2.758 6.719 0.334 1.00 0.93 H new ATOM 0 HB3 ASN A 16 2.236 7.411 -1.189 1.00 0.93 H new ATOM 0 HD21 ASN A 16 0.169 4.322 0.549 1.00 1.28 H new ATOM 0 HD22 ASN A 16 1.701 4.910 1.201 1.00 1.28 H new ATOM 230 N PRO A 17 3.413 4.177 -3.201 1.00 0.65 N ATOM 231 CA PRO A 17 3.164 3.703 -4.565 1.00 0.61 C ATOM 232 C PRO A 17 1.716 3.401 -4.804 1.00 0.60 C ATOM 233 O PRO A 17 1.194 3.162 -5.889 1.00 0.86 O ATOM 234 CB PRO A 17 3.982 2.420 -4.621 1.00 0.79 C ATOM 235 CG PRO A 17 3.896 1.881 -3.236 1.00 0.94 C ATOM 236 CD PRO A 17 3.892 3.081 -2.326 1.00 0.84 C ATOM 0 HA PRO A 17 3.430 4.443 -5.319 1.00 0.61 H new ATOM 0 HB2 PRO A 17 3.575 1.718 -5.349 1.00 0.79 H new ATOM 0 HB3 PRO A 17 5.014 2.617 -4.910 1.00 0.79 H new ATOM 0 HG2 PRO A 17 2.992 1.287 -3.103 1.00 0.94 H new ATOM 0 HG3 PRO A 17 4.741 1.228 -3.018 1.00 0.94 H new ATOM 0 HD2 PRO A 17 3.233 2.934 -1.470 1.00 0.84 H new ATOM 0 HD3 PRO A 17 4.886 3.288 -1.931 1.00 0.84 H new ATOM 244 N CYS A 18 0.998 3.418 -3.693 1.00 0.52 N ATOM 245 CA CYS A 18 -0.405 3.047 -3.665 1.00 0.52 C ATOM 246 C CYS A 18 -1.247 4.181 -4.149 1.00 0.44 C ATOM 247 O CYS A 18 -0.944 5.377 -4.112 1.00 0.49 O ATOM 248 CB CYS A 18 -0.816 2.692 -2.240 1.00 0.71 C ATOM 249 SG CYS A 18 -0.022 1.201 -1.580 1.00 1.03 S ATOM 0 H CYS A 18 1.373 3.690 -2.784 1.00 0.52 H new ATOM 0 HA CYS A 18 -0.552 2.185 -4.316 1.00 0.52 H new ATOM 0 HB2 CYS A 18 -0.582 3.533 -1.587 1.00 0.71 H new ATOM 0 HB3 CYS A 18 -1.897 2.557 -2.210 1.00 0.71 H new ATOM 254 N CYS A 19 -2.409 3.789 -4.666 1.00 0.43 N ATOM 255 CA CYS A 19 -3.463 4.746 -4.945 1.00 0.44 C ATOM 256 C CYS A 19 -3.891 5.297 -3.622 1.00 0.40 C ATOM 257 O CYS A 19 -4.469 4.658 -2.736 1.00 0.41 O ATOM 258 CB CYS A 19 -4.650 4.082 -5.634 1.00 0.56 C ATOM 259 SG CYS A 19 -4.200 2.978 -7.014 1.00 1.12 S ATOM 0 H CYS A 19 -2.638 2.822 -4.897 1.00 0.43 H new ATOM 0 HA CYS A 19 -3.100 5.525 -5.615 1.00 0.44 H new ATOM 0 HB2 CYS A 19 -5.210 3.509 -4.895 1.00 0.56 H new ATOM 0 HB3 CYS A 19 -5.318 4.858 -6.009 1.00 0.56 H new ATOM 264 N ARG A 20 -3.544 6.565 -3.437 1.00 0.50 N ATOM 265 CA ARG A 20 -3.741 7.234 -2.153 1.00 0.57 C ATOM 266 C ARG A 20 -5.157 7.045 -1.689 1.00 0.49 C ATOM 267 O ARG A 20 -6.184 7.411 -2.267 1.00 0.63 O ATOM 268 CB ARG A 20 -3.349 8.713 -2.211 1.00 0.81 C ATOM 269 CG ARG A 20 -4.056 9.528 -3.272 1.00 1.60 C ATOM 270 CD ARG A 20 -3.503 10.941 -3.306 1.00 2.27 C ATOM 271 NE ARG A 20 -4.247 11.813 -4.205 1.00 2.90 N ATOM 272 CZ ARG A 20 -4.244 13.140 -4.103 1.00 3.86 C ATOM 273 NH1 ARG A 20 -3.519 13.732 -3.161 1.00 4.34 N ATOM 274 NH2 ARG A 20 -4.951 13.872 -4.949 1.00 4.72 N ATOM 0 H ARG A 20 -3.125 7.152 -4.158 1.00 0.50 H new ATOM 0 HA ARG A 20 -3.077 6.774 -1.422 1.00 0.57 H new ATOM 0 HB2 ARG A 20 -3.548 9.163 -1.238 1.00 0.81 H new ATOM 0 HB3 ARG A 20 -2.274 8.781 -2.380 1.00 0.81 H new ATOM 0 HG2 ARG A 20 -3.929 9.057 -4.247 1.00 1.60 H new ATOM 0 HG3 ARG A 20 -5.126 9.554 -3.067 1.00 1.60 H new ATOM 0 HD2 ARG A 20 -3.524 11.360 -2.300 1.00 2.27 H new ATOM 0 HD3 ARG A 20 -2.459 10.911 -3.617 1.00 2.27 H new ATOM 0 HE ARG A 20 -4.798 11.385 -4.950 1.00 2.90 H new ATOM 0 HH11 ARG A 20 -2.964 13.170 -2.516 1.00 4.34 H new ATOM 0 HH12 ARG A 20 -3.517 14.749 -3.083 1.00 4.34 H new ATOM 0 HH21 ARG A 20 -5.499 13.419 -5.680 1.00 4.72 H new ATOM 0 HH22 ARG A 20 -4.948 14.889 -4.870 1.00 4.72 H new ATOM 288 N GLY A 21 -5.203 6.395 -0.542 1.00 0.42 N ATOM 289 CA GLY A 21 -6.421 5.818 -0.023 1.00 0.43 C ATOM 290 C GLY A 21 -6.149 4.402 0.437 1.00 0.40 C ATOM 291 O GLY A 21 -6.829 3.870 1.315 1.00 0.55 O ATOM 0 H GLY A 21 -4.390 6.253 0.057 1.00 0.42 H new ATOM 0 HA2 GLY A 21 -6.795 6.417 0.808 1.00 0.43 H new ATOM 0 HA3 GLY A 21 -7.194 5.821 -0.791 1.00 0.43 H new ATOM 295 N LEU A 22 -5.134 3.799 -0.180 1.00 0.31 N ATOM 296 CA LEU A 22 -4.621 2.493 0.222 1.00 0.33 C ATOM 297 C LEU A 22 -3.311 2.689 0.945 1.00 0.39 C ATOM 298 O LEU A 22 -2.527 3.627 0.771 1.00 0.50 O ATOM 299 CB LEU A 22 -4.414 1.579 -0.996 1.00 0.38 C ATOM 300 CG LEU A 22 -5.687 1.067 -1.683 1.00 0.48 C ATOM 301 CD1 LEU A 22 -6.445 2.198 -2.368 1.00 1.25 C ATOM 302 CD2 LEU A 22 -5.337 -0.019 -2.686 1.00 1.15 C ATOM 0 H LEU A 22 -4.643 4.206 -0.976 1.00 0.31 H new ATOM 0 HA LEU A 22 -5.347 2.014 0.879 1.00 0.33 H new ATOM 0 HB2 LEU A 22 -3.821 2.120 -1.733 1.00 0.38 H new ATOM 0 HB3 LEU A 22 -3.824 0.718 -0.682 1.00 0.38 H new ATOM 0 HG LEU A 22 -6.339 0.649 -0.916 1.00 0.48 H new ATOM 0 HD11 LEU A 22 -7.341 1.800 -2.844 1.00 1.25 H new ATOM 0 HD12 LEU A 22 -6.730 2.946 -1.628 1.00 1.25 H new ATOM 0 HD13 LEU A 22 -5.807 2.659 -3.123 1.00 1.25 H new ATOM 0 HD21 LEU A 22 -6.247 -0.376 -3.168 1.00 1.15 H new ATOM 0 HD22 LEU A 22 -4.662 0.386 -3.440 1.00 1.15 H new ATOM 0 HD23 LEU A 22 -4.851 -0.847 -2.171 1.00 1.15 H new ATOM 314 N GLN A 23 -3.030 1.740 1.828 1.00 0.43 N ATOM 315 CA GLN A 23 -1.834 1.797 2.662 1.00 0.54 C ATOM 316 C GLN A 23 -0.977 0.582 2.440 1.00 0.41 C ATOM 317 O GLN A 23 -1.372 -0.587 2.371 1.00 0.42 O ATOM 318 CB GLN A 23 -2.214 1.906 4.141 1.00 0.76 C ATOM 319 CG GLN A 23 -2.675 3.294 4.557 1.00 1.45 C ATOM 320 CD GLN A 23 -1.548 4.309 4.540 1.00 2.11 C ATOM 321 OE1 GLN A 23 -1.293 4.963 3.529 1.00 2.66 O ATOM 322 NE2 GLN A 23 -0.857 4.438 5.663 1.00 2.84 N ATOM 0 H GLN A 23 -3.615 0.919 1.986 1.00 0.43 H new ATOM 0 HA GLN A 23 -1.266 2.683 2.380 1.00 0.54 H new ATOM 0 HB2 GLN A 23 -3.008 1.190 4.356 1.00 0.76 H new ATOM 0 HB3 GLN A 23 -1.355 1.622 4.749 1.00 0.76 H new ATOM 0 HG2 GLN A 23 -3.469 3.626 3.888 1.00 1.45 H new ATOM 0 HG3 GLN A 23 -3.102 3.247 5.559 1.00 1.45 H new ATOM 0 HE21 GLN A 23 -1.101 3.877 6.479 1.00 2.84 H new ATOM 0 HE22 GLN A 23 -0.081 5.099 5.711 1.00 2.84 H new ATOM 331 N CYS A 24 0.315 0.873 2.312 1.00 0.46 N ATOM 332 CA CYS A 24 1.334 -0.164 2.201 1.00 0.44 C ATOM 333 C CYS A 24 1.605 -0.751 3.550 1.00 0.40 C ATOM 334 O CYS A 24 2.340 -0.270 4.414 1.00 0.57 O ATOM 335 CB CYS A 24 2.638 0.391 1.617 1.00 0.61 C ATOM 336 SG CYS A 24 2.730 0.361 -0.200 1.00 1.14 S ATOM 0 H CYS A 24 0.681 1.825 2.283 1.00 0.46 H new ATOM 0 HA CYS A 24 0.958 -0.933 1.527 1.00 0.44 H new ATOM 0 HB2 CYS A 24 2.764 1.419 1.957 1.00 0.61 H new ATOM 0 HB3 CYS A 24 3.473 -0.182 2.019 1.00 0.61 H new ATOM 341 N ARG A 25 0.946 -1.877 3.769 1.00 0.35 N ATOM 342 CA ARG A 25 1.191 -2.686 4.947 1.00 0.45 C ATOM 343 C ARG A 25 2.336 -3.598 4.629 1.00 0.43 C ATOM 344 O ARG A 25 2.697 -3.907 3.492 1.00 0.56 O ATOM 345 CB ARG A 25 -0.055 -3.487 5.332 1.00 0.57 C ATOM 346 CG ARG A 25 -1.236 -2.621 5.744 1.00 1.37 C ATOM 347 CD ARG A 25 -2.441 -3.472 6.115 1.00 1.70 C ATOM 348 NE ARG A 25 -3.602 -2.662 6.494 1.00 2.29 N ATOM 349 CZ ARG A 25 -4.865 -3.030 6.285 1.00 2.97 C ATOM 350 NH1 ARG A 25 -5.133 -4.196 5.707 1.00 3.32 N ATOM 351 NH2 ARG A 25 -5.858 -2.239 6.663 1.00 3.76 N ATOM 0 H ARG A 25 0.234 -2.251 3.142 1.00 0.35 H new ATOM 0 HA ARG A 25 1.432 -2.052 5.800 1.00 0.45 H new ATOM 0 HB2 ARG A 25 -0.350 -4.111 4.488 1.00 0.57 H new ATOM 0 HB3 ARG A 25 0.195 -4.159 6.153 1.00 0.57 H new ATOM 0 HG2 ARG A 25 -0.954 -1.997 6.592 1.00 1.37 H new ATOM 0 HG3 ARG A 25 -1.500 -1.949 4.927 1.00 1.37 H new ATOM 0 HD2 ARG A 25 -2.706 -4.109 5.271 1.00 1.70 H new ATOM 0 HD3 ARG A 25 -2.176 -4.131 6.942 1.00 1.70 H new ATOM 0 HE ARG A 25 -3.433 -1.763 6.945 1.00 2.29 H new ATOM 0 HH11 ARG A 25 -4.371 -4.811 5.422 1.00 3.32 H new ATOM 0 HH12 ARG A 25 -6.101 -4.476 5.548 1.00 3.32 H new ATOM 0 HH21 ARG A 25 -5.656 -1.347 7.115 1.00 3.76 H new ATOM 0 HH22 ARG A 25 -6.825 -2.522 6.502 1.00 3.76 H new ATOM 365 N TYR A 26 2.985 -4.052 5.701 1.00 0.57 N ATOM 366 CA TYR A 26 4.174 -4.898 5.598 1.00 0.66 C ATOM 367 C TYR A 26 3.925 -6.047 4.654 1.00 0.54 C ATOM 368 O TYR A 26 3.385 -7.120 4.934 1.00 0.68 O ATOM 369 CB TYR A 26 4.584 -5.419 6.980 1.00 0.94 C ATOM 370 CG TYR A 26 5.838 -6.264 6.964 1.00 1.57 C ATOM 371 CD1 TYR A 26 7.091 -5.678 6.844 1.00 2.34 C ATOM 372 CD2 TYR A 26 5.767 -7.648 7.066 1.00 2.25 C ATOM 373 CE1 TYR A 26 8.238 -6.446 6.827 1.00 3.40 C ATOM 374 CE2 TYR A 26 6.908 -8.423 7.050 1.00 3.35 C ATOM 375 CZ TYR A 26 8.140 -7.818 6.932 1.00 3.83 C ATOM 376 OH TYR A 26 9.283 -8.586 6.918 1.00 5.02 O ATOM 0 H TYR A 26 2.704 -3.845 6.659 1.00 0.57 H new ATOM 0 HA TYR A 26 4.991 -4.296 5.200 1.00 0.66 H new ATOM 0 HB2 TYR A 26 4.737 -4.571 7.648 1.00 0.94 H new ATOM 0 HB3 TYR A 26 3.765 -6.007 7.394 1.00 0.94 H new ATOM 0 HD1 TYR A 26 7.170 -4.604 6.763 1.00 2.34 H new ATOM 0 HD2 TYR A 26 4.802 -8.125 7.159 1.00 2.25 H new ATOM 0 HE1 TYR A 26 9.206 -5.976 6.732 1.00 3.40 H new ATOM 0 HE2 TYR A 26 6.836 -9.498 7.130 1.00 3.35 H new ATOM 0 HH TYR A 26 9.042 -9.532 7.002 1.00 5.02 H new ATOM 386 N GLY A 27 4.328 -5.789 3.416 1.00 0.43 N ATOM 387 CA GLY A 27 4.203 -6.771 2.365 1.00 0.42 C ATOM 388 C GLY A 27 3.243 -6.334 1.273 1.00 0.34 C ATOM 389 O GLY A 27 3.581 -6.382 0.086 1.00 0.39 O ATOM 0 H GLY A 27 4.744 -4.905 3.123 1.00 0.43 H new ATOM 0 HA2 GLY A 27 5.184 -6.958 1.928 1.00 0.42 H new ATOM 0 HA3 GLY A 27 3.859 -7.713 2.791 1.00 0.42 H new ATOM 393 N LYS A 28 2.072 -5.851 1.669 1.00 0.32 N ATOM 394 CA LYS A 28 0.981 -5.636 0.724 1.00 0.38 C ATOM 395 C LYS A 28 0.384 -4.264 0.872 1.00 0.29 C ATOM 396 O LYS A 28 0.146 -3.676 1.930 1.00 0.28 O ATOM 397 CB LYS A 28 -0.113 -6.687 0.939 1.00 0.60 C ATOM 398 CG LYS A 28 0.280 -8.098 0.532 1.00 0.68 C ATOM 399 CD LYS A 28 -0.765 -9.111 0.978 1.00 1.17 C ATOM 400 CE LYS A 28 -0.477 -10.498 0.429 1.00 1.65 C ATOM 401 NZ LYS A 28 -0.759 -10.591 -1.029 1.00 2.20 N ATOM 0 H LYS A 28 1.853 -5.601 2.633 1.00 0.32 H new ATOM 0 HA LYS A 28 1.393 -5.726 -0.281 1.00 0.38 H new ATOM 0 HB2 LYS A 28 -0.393 -6.691 1.992 1.00 0.60 H new ATOM 0 HB3 LYS A 28 -0.998 -6.393 0.375 1.00 0.60 H new ATOM 0 HG2 LYS A 28 0.399 -8.147 -0.550 1.00 0.68 H new ATOM 0 HG3 LYS A 28 1.245 -8.350 0.971 1.00 0.68 H new ATOM 0 HD2 LYS A 28 -0.792 -9.150 2.067 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -1.751 -8.786 0.646 1.00 1.17 H new ATOM 0 HE2 LYS A 28 0.567 -10.751 0.613 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -1.081 -11.232 0.963 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -0.664 -11.579 -1.339 1.00 2.20 H new ATOM 0 HZ2 LYS A 28 -1.727 -10.261 -1.217 1.00 2.20 H new ATOM 0 HZ3 LYS A 28 -0.083 -9.998 -1.552 1.00 2.20 H new ATOM 415 N CYS A 29 0.114 -3.700 -0.296 1.00 0.32 N ATOM 416 CA CYS A 29 -0.656 -2.474 -0.408 1.00 0.33 C ATOM 417 C CYS A 29 -2.107 -2.829 -0.278 1.00 0.34 C ATOM 418 O CYS A 29 -2.788 -3.403 -1.130 1.00 0.52 O ATOM 419 CB CYS A 29 -0.396 -1.798 -1.755 1.00 0.48 C ATOM 420 SG CYS A 29 -1.347 -0.269 -2.017 1.00 0.95 S ATOM 0 H CYS A 29 0.423 -4.080 -1.191 1.00 0.32 H new ATOM 0 HA CYS A 29 -0.364 -1.775 0.376 1.00 0.33 H new ATOM 0 HB2 CYS A 29 0.667 -1.570 -1.835 1.00 0.48 H new ATOM 0 HB3 CYS A 29 -0.632 -2.501 -2.554 1.00 0.48 H new ATOM 425 N LEU A 30 -2.635 -2.496 0.889 1.00 0.32 N ATOM 426 CA LEU A 30 -4.002 -2.847 1.233 1.00 0.38 C ATOM 427 C LEU A 30 -4.784 -1.597 1.516 1.00 0.33 C ATOM 428 O LEU A 30 -4.360 -0.591 2.086 1.00 0.45 O ATOM 429 CB LEU A 30 -4.018 -3.784 2.445 1.00 0.53 C ATOM 430 CG LEU A 30 -3.282 -5.115 2.250 1.00 0.82 C ATOM 431 CD1 LEU A 30 -3.307 -5.938 3.527 1.00 1.35 C ATOM 432 CD2 LEU A 30 -3.885 -5.899 1.094 1.00 1.19 C ATOM 0 H LEU A 30 -2.136 -1.982 1.615 1.00 0.32 H new ATOM 0 HA LEU A 30 -4.464 -3.369 0.395 1.00 0.38 H new ATOM 0 HB2 LEU A 30 -3.574 -3.263 3.293 1.00 0.53 H new ATOM 0 HB3 LEU A 30 -5.055 -3.995 2.707 1.00 0.53 H new ATOM 0 HG LEU A 30 -2.242 -4.895 2.008 1.00 0.82 H new ATOM 0 HD11 LEU A 30 -2.779 -6.878 3.365 1.00 1.35 H new ATOM 0 HD12 LEU A 30 -2.820 -5.382 4.328 1.00 1.35 H new ATOM 0 HD13 LEU A 30 -4.340 -6.146 3.806 1.00 1.35 H new ATOM 0 HD21 LEU A 30 -3.348 -6.840 0.973 1.00 1.19 H new ATOM 0 HD22 LEU A 30 -4.935 -6.105 1.302 1.00 1.19 H new ATOM 0 HD23 LEU A 30 -3.805 -5.315 0.177 1.00 1.19 H new ATOM 444 N VAL A 31 -6.037 -1.656 1.073 1.00 0.44 N ATOM 445 CA VAL A 31 -6.972 -0.542 1.214 1.00 0.51 C ATOM 446 C VAL A 31 -7.142 -0.202 2.670 1.00 0.58 C ATOM 447 O VAL A 31 -7.419 -1.001 3.570 1.00 0.86 O ATOM 448 CB VAL A 31 -8.357 -0.876 0.614 1.00 0.82 C ATOM 449 CG1 VAL A 31 -9.269 0.341 0.642 1.00 1.54 C ATOM 450 CG2 VAL A 31 -8.224 -1.411 -0.802 1.00 1.54 C ATOM 0 H VAL A 31 -6.432 -2.473 0.608 1.00 0.44 H new ATOM 0 HA VAL A 31 -6.556 0.306 0.670 1.00 0.51 H new ATOM 0 HB VAL A 31 -8.807 -1.655 1.230 1.00 0.82 H new ATOM 0 HG11 VAL A 31 -10.237 0.080 0.214 1.00 1.54 H new ATOM 0 HG12 VAL A 31 -9.404 0.671 1.672 1.00 1.54 H new ATOM 0 HG13 VAL A 31 -8.820 1.146 0.059 1.00 1.54 H new ATOM 0 HG21 VAL A 31 -9.213 -1.638 -1.200 1.00 1.54 H new ATOM 0 HG22 VAL A 31 -7.743 -0.661 -1.431 1.00 1.54 H new ATOM 0 HG23 VAL A 31 -7.620 -2.318 -0.793 1.00 1.54 H new ATOM 460 N GLN A 32 -6.969 1.087 2.938 1.00 0.61 N ATOM 461 CA GLN A 32 -7.098 1.610 4.288 1.00 0.89 C ATOM 462 C GLN A 32 -8.556 1.679 4.655 1.00 1.12 C ATOM 463 O GLN A 32 -9.266 2.690 4.645 1.00 1.44 O ATOM 464 CB GLN A 32 -6.456 2.995 4.407 1.00 1.14 C ATOM 465 CG GLN A 32 -6.378 3.494 5.840 1.00 1.54 C ATOM 466 CD GLN A 32 -5.913 4.932 5.956 1.00 2.11 C ATOM 467 OE1 GLN A 32 -5.149 5.431 5.126 1.00 2.63 O ATOM 468 NE2 GLN A 32 -6.366 5.602 6.999 1.00 2.71 N ATOM 0 H GLN A 32 -6.739 1.789 2.235 1.00 0.61 H new ATOM 0 HA GLN A 32 -6.577 0.942 4.974 1.00 0.89 H new ATOM 0 HB2 GLN A 32 -5.452 2.961 3.985 1.00 1.14 H new ATOM 0 HB3 GLN A 32 -7.028 3.707 3.811 1.00 1.14 H new ATOM 0 HG2 GLN A 32 -7.360 3.400 6.303 1.00 1.54 H new ATOM 0 HG3 GLN A 32 -5.698 2.854 6.402 1.00 1.54 H new ATOM 0 HE21 GLN A 32 -6.997 5.150 7.661 1.00 2.71 H new ATOM 0 HE22 GLN A 32 -6.086 6.572 7.143 1.00 2.71 H new