USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 274 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 TYR OH : rot -15:sc= 1.08 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -119:sc= 1.21 (180deg=-0.0746) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.0639 X(o=-0.064,f=-0.51) USER MOD Single : A 16 HIS : no HD1:sc= -0.74 K(o=-0.74,f=-2.5!) USER MOD Single : A 17 ASN : amide:sc= -2.58! C(o=-2.6!,f=-4.8!) USER MOD Single : A 18 HIS : no HD1:sc= -0.295 X(o=-0.3,f=-0.25) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 97:sc= 1.25 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= -0.0201 (180deg=-0.256) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.712 -1.546 5.551 1.00 0.87 N ATOM 11 CA PHE A 2 1.663 -2.558 5.526 1.00 0.62 C ATOM 12 C PHE A 2 1.892 -3.548 4.393 1.00 0.61 C ATOM 13 O PHE A 2 1.223 -4.576 4.297 1.00 1.03 O ATOM 14 CB PHE A 2 0.286 -1.905 5.373 1.00 0.60 C ATOM 15 CG PHE A 2 -0.012 -0.859 6.410 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.255 -1.222 7.726 1.00 0.81 C ATOM 17 CD2 PHE A 2 -0.041 0.484 6.072 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.523 -0.265 8.683 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.311 1.446 7.027 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.575 1.076 8.322 1.00 1.06 C ATOM 0 HA PHE A 2 1.696 -3.096 6.473 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.218 -1.452 4.384 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.480 -2.679 5.422 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.234 -2.265 8.005 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.149 0.783 5.052 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.692 -0.557 9.709 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.314 2.491 6.754 1.00 1.03 H new ATOM 0 HZ PHE A 2 -0.823 1.826 9.059 1.00 1.06 H new ATOM 30 N GLY A 3 2.838 -3.217 3.540 1.00 0.70 N ATOM 31 CA GLY A 3 3.188 -4.061 2.425 1.00 0.68 C ATOM 32 C GLY A 3 4.409 -3.532 1.719 1.00 0.62 C ATOM 33 O GLY A 3 5.398 -4.245 1.541 1.00 0.93 O ATOM 0 H GLY A 3 3.383 -2.357 3.602 1.00 0.70 H new ATOM 0 HA2 GLY A 3 3.376 -5.076 2.776 1.00 0.68 H new ATOM 0 HA3 GLY A 3 2.353 -4.114 1.727 1.00 0.68 H new ATOM 37 N CYS A 4 4.341 -2.270 1.331 1.00 0.67 N ATOM 38 CA CYS A 4 5.478 -1.592 0.740 1.00 0.67 C ATOM 39 C CYS A 4 6.438 -1.152 1.837 1.00 0.63 C ATOM 40 O CYS A 4 6.019 -0.595 2.857 1.00 0.99 O ATOM 41 CB CYS A 4 5.010 -0.383 -0.069 1.00 0.92 C ATOM 42 SG CYS A 4 3.668 -0.754 -1.248 1.00 1.42 S ATOM 0 H CYS A 4 3.504 -1.693 1.416 1.00 0.67 H new ATOM 0 HA CYS A 4 5.994 -2.279 0.069 1.00 0.67 H new ATOM 0 HB2 CYS A 4 4.672 0.392 0.618 1.00 0.92 H new ATOM 0 HB3 CYS A 4 5.859 0.025 -0.617 1.00 0.92 H new ATOM 47 N ASN A 5 7.716 -1.424 1.640 1.00 0.63 N ATOM 48 CA ASN A 5 8.731 -1.078 2.622 1.00 0.68 C ATOM 49 C ASN A 5 9.936 -0.455 1.934 1.00 0.67 C ATOM 50 O ASN A 5 11.082 -0.801 2.222 1.00 0.87 O ATOM 51 CB ASN A 5 9.160 -2.313 3.427 1.00 0.85 C ATOM 52 CG ASN A 5 8.076 -2.815 4.364 1.00 1.03 C ATOM 53 OD1 ASN A 5 7.986 -2.389 5.518 1.00 1.57 O ATOM 54 ND2 ASN A 5 7.246 -3.726 3.882 1.00 0.92 N ATOM 0 H ASN A 5 8.078 -1.885 0.805 1.00 0.63 H new ATOM 0 HA ASN A 5 8.303 -0.353 3.314 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.436 -3.111 2.738 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.051 -2.071 4.007 1.00 0.85 H new ATOM 0 HD21 ASN A 5 6.501 -4.099 4.470 1.00 0.92 H new ATOM 0 HD22 ASN A 5 7.351 -4.055 2.922 1.00 0.92 H new ATOM 61 N GLY A 6 9.669 0.459 1.016 1.00 0.64 N ATOM 62 CA GLY A 6 10.736 1.153 0.331 1.00 0.77 C ATOM 63 C GLY A 6 10.651 0.987 -1.168 1.00 0.55 C ATOM 64 O GLY A 6 9.958 0.099 -1.651 1.00 0.55 O ATOM 0 H GLY A 6 8.728 0.733 0.732 1.00 0.64 H new ATOM 0 HA2 GLY A 6 10.697 2.213 0.581 1.00 0.77 H new ATOM 0 HA3 GLY A 6 11.697 0.778 0.683 1.00 0.77 H new ATOM 68 N PRO A 7 11.374 1.815 -1.930 1.00 0.72 N ATOM 69 CA PRO A 7 11.315 1.807 -3.399 1.00 0.81 C ATOM 70 C PRO A 7 11.825 0.502 -4.002 1.00 0.78 C ATOM 71 O PRO A 7 11.488 0.148 -5.132 1.00 0.97 O ATOM 72 CB PRO A 7 12.232 2.965 -3.799 1.00 1.07 C ATOM 73 CG PRO A 7 13.130 3.172 -2.630 1.00 1.06 C ATOM 74 CD PRO A 7 12.314 2.827 -1.419 1.00 1.03 C ATOM 0 HA PRO A 7 10.291 1.905 -3.759 1.00 0.81 H new ATOM 0 HB2 PRO A 7 12.802 2.724 -4.696 1.00 1.07 H new ATOM 0 HB3 PRO A 7 11.657 3.865 -4.019 1.00 1.07 H new ATOM 0 HG2 PRO A 7 14.014 2.538 -2.699 1.00 1.06 H new ATOM 0 HG3 PRO A 7 13.480 4.203 -2.584 1.00 1.06 H new ATOM 0 HD2 PRO A 7 12.934 2.432 -0.614 1.00 1.03 H new ATOM 0 HD3 PRO A 7 11.793 3.698 -1.022 1.00 1.03 H new ATOM 82 N TRP A 8 12.640 -0.204 -3.239 1.00 0.77 N ATOM 83 CA TRP A 8 13.217 -1.466 -3.685 1.00 0.98 C ATOM 84 C TRP A 8 12.280 -2.635 -3.377 1.00 0.88 C ATOM 85 O TRP A 8 12.504 -3.761 -3.826 1.00 1.10 O ATOM 86 CB TRP A 8 14.569 -1.693 -3.002 1.00 1.25 C ATOM 87 CG TRP A 8 14.456 -1.979 -1.533 1.00 1.34 C ATOM 88 CD1 TRP A 8 14.057 -1.115 -0.552 1.00 1.33 C ATOM 89 CD2 TRP A 8 14.751 -3.220 -0.880 1.00 2.11 C ATOM 90 NE1 TRP A 8 14.075 -1.747 0.667 1.00 1.96 N ATOM 91 CE2 TRP A 8 14.500 -3.039 0.493 1.00 2.56 C ATOM 92 CE3 TRP A 8 15.197 -4.468 -1.325 1.00 2.70 C ATOM 93 CZ2 TRP A 8 14.684 -4.058 1.423 1.00 3.57 C ATOM 94 CZ3 TRP A 8 15.380 -5.477 -0.400 1.00 3.69 C ATOM 95 CH2 TRP A 8 15.120 -5.268 0.959 1.00 4.12 C ATOM 0 H TRP A 8 12.921 0.076 -2.299 1.00 0.77 H new ATOM 0 HA TRP A 8 13.359 -1.413 -4.764 1.00 0.98 H new ATOM 0 HB2 TRP A 8 15.078 -2.525 -3.488 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.193 -0.811 -3.146 1.00 1.25 H new ATOM 0 HD1 TRP A 8 13.770 -0.086 -0.712 1.00 1.33 H new ATOM 0 HE1 TRP A 8 13.814 -1.324 1.558 1.00 1.96 H new ATOM 0 HE3 TRP A 8 15.395 -4.640 -2.373 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 14.489 -3.899 2.473 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 15.730 -6.444 -0.731 1.00 3.69 H new ATOM 0 HH2 TRP A 8 15.267 -6.080 1.656 1.00 4.12 H new ATOM 106 N ASN A 9 11.233 -2.358 -2.611 1.00 0.66 N ATOM 107 CA ASN A 9 10.306 -3.392 -2.170 1.00 0.70 C ATOM 108 C ASN A 9 8.954 -2.775 -1.842 1.00 0.61 C ATOM 109 O ASN A 9 8.652 -2.485 -0.682 1.00 0.83 O ATOM 110 CB ASN A 9 10.869 -4.122 -0.941 1.00 0.88 C ATOM 111 CG ASN A 9 9.899 -5.136 -0.353 1.00 1.11 C ATOM 112 OD1 ASN A 9 9.071 -5.715 -1.060 1.00 1.60 O ATOM 113 ND2 ASN A 9 10.000 -5.364 0.948 1.00 1.30 N ATOM 0 H ASN A 9 11.004 -1.421 -2.281 1.00 0.66 H new ATOM 0 HA ASN A 9 10.177 -4.115 -2.975 1.00 0.70 H new ATOM 0 HB2 ASN A 9 11.792 -4.630 -1.219 1.00 0.88 H new ATOM 0 HB3 ASN A 9 11.126 -3.389 -0.177 1.00 0.88 H new ATOM 0 HD21 ASN A 9 9.380 -6.038 1.397 1.00 1.30 H new ATOM 0 HD22 ASN A 9 10.698 -4.866 1.500 1.00 1.30 H new ATOM 120 N GLU A 10 8.150 -2.551 -2.868 1.00 0.63 N ATOM 121 CA GLU A 10 6.838 -1.961 -2.671 1.00 0.64 C ATOM 122 C GLU A 10 5.747 -3.026 -2.776 1.00 0.55 C ATOM 123 O GLU A 10 5.275 -3.532 -1.756 1.00 1.21 O ATOM 124 CB GLU A 10 6.590 -0.821 -3.674 1.00 0.89 C ATOM 125 CG GLU A 10 7.655 0.265 -3.645 1.00 0.69 C ATOM 126 CD GLU A 10 7.344 1.423 -4.574 1.00 1.11 C ATOM 127 OE1 GLU A 10 7.579 1.295 -5.796 1.00 1.62 O ATOM 128 OE2 GLU A 10 6.872 2.469 -4.089 1.00 1.55 O ATOM 0 H GLU A 10 8.381 -2.767 -3.838 1.00 0.63 H new ATOM 0 HA GLU A 10 6.805 -1.537 -1.668 1.00 0.64 H new ATOM 0 HB2 GLU A 10 6.538 -1.239 -4.679 1.00 0.89 H new ATOM 0 HB3 GLU A 10 5.619 -0.371 -3.465 1.00 0.89 H new ATOM 0 HG2 GLU A 10 7.756 0.640 -2.627 1.00 0.69 H new ATOM 0 HG3 GLU A 10 8.616 -0.168 -3.922 1.00 0.69 H new ATOM 135 N ASP A 11 5.401 -3.399 -4.008 1.00 0.55 N ATOM 136 CA ASP A 11 4.285 -4.307 -4.288 1.00 0.50 C ATOM 137 C ASP A 11 2.959 -3.667 -3.891 1.00 0.53 C ATOM 138 O ASP A 11 2.560 -3.677 -2.724 1.00 1.03 O ATOM 139 CB ASP A 11 4.449 -5.661 -3.591 1.00 0.65 C ATOM 140 CG ASP A 11 3.349 -6.634 -3.974 1.00 1.13 C ATOM 141 OD1 ASP A 11 3.539 -7.409 -4.939 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.289 -6.634 -3.320 1.00 1.49 O ATOM 0 H ASP A 11 5.888 -3.079 -4.845 1.00 0.55 H new ATOM 0 HA ASP A 11 4.286 -4.491 -5.362 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.418 -6.088 -3.851 1.00 0.65 H new ATOM 0 HB3 ASP A 11 4.445 -5.516 -2.511 1.00 0.65 H new ATOM 147 N ASP A 12 2.284 -3.116 -4.886 1.00 0.60 N ATOM 148 CA ASP A 12 1.018 -2.419 -4.686 1.00 0.64 C ATOM 149 C ASP A 12 -0.057 -3.365 -4.156 1.00 0.51 C ATOM 150 O ASP A 12 -0.981 -2.940 -3.467 1.00 0.51 O ATOM 151 CB ASP A 12 0.566 -1.802 -6.014 1.00 0.85 C ATOM 152 CG ASP A 12 -0.664 -0.925 -5.885 1.00 1.58 C ATOM 153 OD1 ASP A 12 -1.780 -1.426 -6.137 1.00 2.40 O ATOM 154 OD2 ASP A 12 -0.531 0.251 -5.485 1.00 1.76 O ATOM 0 H ASP A 12 2.596 -3.138 -5.857 1.00 0.60 H new ATOM 0 HA ASP A 12 1.166 -1.634 -3.944 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.383 -1.210 -6.427 1.00 0.85 H new ATOM 0 HB3 ASP A 12 0.360 -2.602 -6.726 1.00 0.85 H new ATOM 159 N LEU A 13 0.092 -4.654 -4.451 1.00 0.47 N ATOM 160 CA LEU A 13 -0.914 -5.644 -4.113 1.00 0.44 C ATOM 161 C LEU A 13 -1.079 -5.750 -2.595 1.00 0.34 C ATOM 162 O LEU A 13 -2.199 -5.770 -2.094 1.00 0.31 O ATOM 163 CB LEU A 13 -0.510 -7.000 -4.688 1.00 0.52 C ATOM 164 CG LEU A 13 -1.632 -7.823 -5.345 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.893 -7.828 -4.497 1.00 0.95 C ATOM 166 CD2 LEU A 13 -1.932 -7.299 -6.740 1.00 0.98 C ATOM 0 H LEU A 13 0.909 -5.035 -4.928 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.867 -5.336 -4.542 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.274 -6.838 -5.428 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.073 -7.595 -3.886 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.282 -8.852 -5.424 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.663 -8.419 -4.993 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.674 -8.263 -3.522 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.248 -6.806 -4.367 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.728 -7.893 -7.189 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -2.248 -6.258 -6.677 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -1.035 -7.370 -7.356 1.00 0.98 H new ATOM 178 N ARG A 14 0.042 -5.814 -1.879 1.00 0.35 N ATOM 179 CA ARG A 14 0.026 -5.913 -0.414 1.00 0.36 C ATOM 180 C ARG A 14 -0.810 -4.804 0.206 1.00 0.33 C ATOM 181 O ARG A 14 -1.793 -5.060 0.902 1.00 0.37 O ATOM 182 CB ARG A 14 1.445 -5.824 0.155 1.00 0.46 C ATOM 183 CG ARG A 14 2.361 -6.963 -0.254 1.00 0.77 C ATOM 184 CD ARG A 14 1.906 -8.288 0.333 1.00 1.03 C ATOM 185 NE ARG A 14 1.960 -8.294 1.794 1.00 1.93 N ATOM 186 CZ ARG A 14 2.299 -9.354 2.523 1.00 2.94 C ATOM 187 NH1 ARG A 14 2.590 -10.507 1.930 1.00 3.20 N ATOM 188 NH2 ARG A 14 2.331 -9.268 3.846 1.00 4.04 N ATOM 0 H ARG A 14 0.977 -5.799 -2.287 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.413 -6.880 -0.167 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.892 -4.883 -0.164 1.00 0.46 H new ATOM 0 HB3 ARG A 14 1.385 -5.796 1.243 1.00 0.46 H new ATOM 0 HG2 ARG A 14 2.387 -7.036 -1.341 1.00 0.77 H new ATOM 0 HG3 ARG A 14 3.378 -6.749 0.076 1.00 0.77 H new ATOM 0 HD2 ARG A 14 0.887 -8.496 0.008 1.00 1.03 H new ATOM 0 HD3 ARG A 14 2.534 -9.090 -0.055 1.00 1.03 H new ATOM 0 HE ARG A 14 1.723 -7.432 2.285 1.00 1.93 H new ATOM 0 HH11 ARG A 14 2.554 -10.581 0.913 1.00 3.20 H new ATOM 0 HH12 ARG A 14 2.850 -11.318 2.491 1.00 3.20 H new ATOM 0 HH21 ARG A 14 2.096 -8.388 4.306 1.00 4.04 H new ATOM 0 HH22 ARG A 14 2.591 -10.081 4.404 1.00 4.04 H new ATOM 202 N CYS A 15 -0.414 -3.571 -0.050 1.00 0.34 N ATOM 203 CA CYS A 15 -1.078 -2.423 0.517 1.00 0.37 C ATOM 204 C CYS A 15 -2.501 -2.276 -0.018 1.00 0.27 C ATOM 205 O CYS A 15 -3.389 -1.795 0.689 1.00 0.28 O ATOM 206 CB CYS A 15 -0.232 -1.191 0.247 1.00 0.50 C ATOM 207 SG CYS A 15 1.339 -1.209 1.172 1.00 1.47 S ATOM 0 H CYS A 15 0.375 -3.343 -0.655 1.00 0.34 H new ATOM 0 HA CYS A 15 -1.178 -2.553 1.595 1.00 0.37 H new ATOM 0 HB2 CYS A 15 -0.021 -1.125 -0.820 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.798 -0.299 0.515 1.00 0.50 H new ATOM 212 N HIS A 16 -2.719 -2.713 -1.252 1.00 0.26 N ATOM 213 CA HIS A 16 -4.064 -2.803 -1.803 1.00 0.25 C ATOM 214 C HIS A 16 -4.903 -3.774 -0.977 1.00 0.23 C ATOM 215 O HIS A 16 -5.991 -3.429 -0.522 1.00 0.26 O ATOM 216 CB HIS A 16 -4.007 -3.258 -3.267 1.00 0.33 C ATOM 217 CG HIS A 16 -5.319 -3.716 -3.828 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.339 -2.859 -4.171 1.00 0.67 N ATOM 219 CD2 HIS A 16 -5.777 -4.963 -4.090 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.366 -3.557 -4.614 1.00 0.83 C ATOM 221 NE2 HIS A 16 -7.052 -4.839 -4.578 1.00 0.75 N ATOM 0 H HIS A 16 -1.981 -3.011 -1.890 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.529 -1.818 -1.764 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.634 -2.434 -3.876 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.286 -4.071 -3.354 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.237 -5.886 -3.942 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.307 -3.148 -4.950 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -7.657 -5.608 -4.865 1.00 0.75 H new ATOM 230 N ASN A 17 -4.373 -4.980 -0.782 1.00 0.26 N ATOM 231 CA ASN A 17 -5.042 -6.021 -0.006 1.00 0.34 C ATOM 232 C ASN A 17 -5.346 -5.537 1.400 1.00 0.34 C ATOM 233 O ASN A 17 -6.372 -5.886 1.985 1.00 0.42 O ATOM 234 CB ASN A 17 -4.176 -7.285 0.040 1.00 0.43 C ATOM 235 CG ASN A 17 -4.399 -8.180 -1.164 1.00 0.50 C ATOM 236 OD1 ASN A 17 -5.488 -8.208 -1.738 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.374 -8.922 -1.551 1.00 0.58 N ATOM 0 H ASN A 17 -3.468 -5.262 -1.158 1.00 0.26 H new ATOM 0 HA ASN A 17 -5.987 -6.259 -0.494 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.125 -7.001 0.089 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.398 -7.842 0.950 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -3.470 -9.546 -2.352 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.488 -8.870 -1.048 1.00 0.58 H new ATOM 244 N HIS A 18 -4.449 -4.731 1.935 1.00 0.32 N ATOM 245 CA HIS A 18 -4.666 -4.076 3.211 1.00 0.37 C ATOM 246 C HIS A 18 -5.903 -3.178 3.154 1.00 0.34 C ATOM 247 O HIS A 18 -6.925 -3.457 3.778 1.00 0.44 O ATOM 248 CB HIS A 18 -3.426 -3.242 3.584 1.00 0.42 C ATOM 249 CG HIS A 18 -3.643 -2.308 4.731 1.00 0.54 C ATOM 250 ND1 HIS A 18 -3.100 -1.044 4.803 1.00 1.06 N ATOM 251 CD2 HIS A 18 -4.368 -2.467 5.842 1.00 0.72 C ATOM 252 CE1 HIS A 18 -3.487 -0.470 5.928 1.00 1.03 C ATOM 253 NE2 HIS A 18 -4.261 -1.315 6.580 1.00 0.71 N ATOM 0 H HIS A 18 -3.553 -4.512 1.500 1.00 0.32 H new ATOM 0 HA HIS A 18 -4.831 -4.839 3.972 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.607 -3.918 3.829 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.114 -2.665 2.713 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -4.936 -3.345 6.111 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -3.216 0.522 6.257 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -4.706 -1.142 7.481 1.00 0.71 H new ATOM 262 N CYS A 19 -5.786 -2.109 2.391 1.00 0.25 N ATOM 263 CA CYS A 19 -6.790 -1.054 2.353 1.00 0.25 C ATOM 264 C CYS A 19 -8.162 -1.541 1.878 1.00 0.21 C ATOM 265 O CYS A 19 -9.183 -1.075 2.377 1.00 0.28 O ATOM 266 CB CYS A 19 -6.298 0.082 1.462 1.00 0.33 C ATOM 267 SG CYS A 19 -4.687 0.772 1.969 1.00 0.56 S ATOM 0 H CYS A 19 -4.990 -1.943 1.776 1.00 0.25 H new ATOM 0 HA CYS A 19 -6.926 -0.704 3.376 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.221 -0.280 0.437 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.041 0.880 1.463 1.00 0.33 H new ATOM 272 N LYS A 20 -8.196 -2.480 0.933 1.00 0.29 N ATOM 273 CA LYS A 20 -9.471 -2.964 0.391 1.00 0.44 C ATOM 274 C LYS A 20 -10.281 -3.699 1.458 1.00 0.48 C ATOM 275 O LYS A 20 -11.498 -3.852 1.334 1.00 0.60 O ATOM 276 CB LYS A 20 -9.251 -3.892 -0.810 1.00 0.67 C ATOM 277 CG LYS A 20 -8.486 -5.160 -0.472 1.00 0.82 C ATOM 278 CD LYS A 20 -8.459 -6.142 -1.631 1.00 1.10 C ATOM 279 CE LYS A 20 -9.830 -6.748 -1.890 1.00 1.58 C ATOM 280 NZ LYS A 20 -9.771 -7.848 -2.888 1.00 2.10 N ATOM 0 H LYS A 20 -7.368 -2.918 0.529 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.030 -2.088 0.061 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.220 -4.164 -1.230 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -8.710 -3.348 -1.584 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -7.464 -4.902 -0.193 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -8.942 -5.637 0.395 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -8.111 -5.634 -2.530 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -7.745 -6.937 -1.417 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -10.241 -7.128 -0.955 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -10.509 -5.972 -2.245 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -10.725 -8.234 -3.036 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -9.403 -7.480 -3.788 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -9.144 -8.600 -2.539 1.00 2.10 H new ATOM 294 N SER A 21 -9.601 -4.149 2.505 1.00 0.48 N ATOM 295 CA SER A 21 -10.252 -4.870 3.585 1.00 0.62 C ATOM 296 C SER A 21 -10.892 -3.894 4.568 1.00 0.57 C ATOM 297 O SER A 21 -11.677 -4.284 5.433 1.00 0.76 O ATOM 298 CB SER A 21 -9.236 -5.760 4.300 1.00 0.77 C ATOM 299 OG SER A 21 -8.552 -6.589 3.372 1.00 1.53 O ATOM 0 H SER A 21 -8.596 -4.026 2.627 1.00 0.48 H new ATOM 0 HA SER A 21 -11.039 -5.498 3.167 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.519 -5.141 4.839 1.00 0.77 H new ATOM 0 HB3 SER A 21 -9.744 -6.377 5.041 1.00 0.77 H new ATOM 0 HG SER A 21 -7.698 -6.174 3.131 1.00 1.53 H new ATOM 305 N ILE A 22 -10.557 -2.620 4.424 1.00 0.42 N ATOM 306 CA ILE A 22 -11.114 -1.583 5.268 1.00 0.45 C ATOM 307 C ILE A 22 -12.344 -0.991 4.599 1.00 0.38 C ATOM 308 O ILE A 22 -12.297 -0.600 3.430 1.00 0.37 O ATOM 309 CB ILE A 22 -10.094 -0.456 5.536 1.00 0.50 C ATOM 310 CG1 ILE A 22 -8.799 -1.025 6.123 1.00 0.60 C ATOM 311 CG2 ILE A 22 -10.690 0.581 6.478 1.00 0.60 C ATOM 312 CD1 ILE A 22 -7.715 0.015 6.322 1.00 0.68 C ATOM 0 H ILE A 22 -9.897 -2.282 3.724 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.380 -2.037 6.223 1.00 0.45 H new ATOM 0 HB ILE A 22 -9.857 0.026 4.587 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -9.020 -1.495 7.081 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.424 -1.807 5.463 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -9.960 1.370 6.659 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -11.585 1.010 6.027 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -10.952 0.106 7.423 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -6.828 -0.460 6.741 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.465 0.469 5.363 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -8.071 0.785 7.006 1.00 0.68 H new ATOM 324 N LYS A 23 -13.447 -0.958 5.331 1.00 0.45 N ATOM 325 CA LYS A 23 -14.685 -0.399 4.817 1.00 0.46 C ATOM 326 C LYS A 23 -14.473 1.050 4.397 1.00 0.50 C ATOM 327 O LYS A 23 -13.969 1.865 5.173 1.00 0.60 O ATOM 328 CB LYS A 23 -15.776 -0.462 5.879 1.00 0.59 C ATOM 329 CG LYS A 23 -17.181 -0.377 5.312 1.00 0.77 C ATOM 330 CD LYS A 23 -18.233 -0.328 6.412 1.00 0.92 C ATOM 331 CE LYS A 23 -18.101 0.931 7.256 1.00 1.64 C ATOM 332 NZ LYS A 23 -19.179 1.039 8.272 1.00 2.51 N ATOM 0 H LYS A 23 -13.509 -1.313 6.285 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.993 -0.985 3.951 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -15.674 -1.392 6.438 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -15.629 0.353 6.588 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -17.267 0.512 4.687 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -17.366 -1.238 4.670 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -19.227 -0.366 5.967 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.135 -1.206 7.050 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -17.132 0.932 7.755 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -18.126 1.806 6.607 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -19.050 1.911 8.824 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -20.103 1.064 7.796 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -19.140 0.217 8.909 1.00 2.51 H new ATOM 346 N GLY A 24 -14.851 1.357 3.172 1.00 0.50 N ATOM 347 CA GLY A 24 -14.678 2.697 2.654 1.00 0.59 C ATOM 348 C GLY A 24 -13.554 2.792 1.639 1.00 0.57 C ATOM 349 O GLY A 24 -13.630 3.580 0.696 1.00 0.79 O ATOM 0 H GLY A 24 -15.278 0.699 2.520 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.608 3.026 2.191 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.474 3.378 3.480 1.00 0.59 H new ATOM 353 N TYR A 25 -12.517 1.984 1.816 1.00 0.44 N ATOM 354 CA TYR A 25 -11.355 2.044 0.939 1.00 0.41 C ATOM 355 C TYR A 25 -11.330 0.858 -0.015 1.00 0.43 C ATOM 356 O TYR A 25 -11.905 -0.197 0.264 1.00 0.49 O ATOM 357 CB TYR A 25 -10.062 2.088 1.758 1.00 0.39 C ATOM 358 CG TYR A 25 -9.985 3.265 2.702 1.00 0.45 C ATOM 359 CD1 TYR A 25 -9.855 3.075 4.068 1.00 0.54 C ATOM 360 CD2 TYR A 25 -10.054 4.566 2.224 1.00 0.50 C ATOM 361 CE1 TYR A 25 -9.796 4.148 4.935 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.994 5.646 3.082 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.865 5.432 4.437 1.00 0.66 C ATOM 364 OH TYR A 25 -9.814 6.505 5.297 1.00 0.77 O ATOM 0 H TYR A 25 -12.456 1.283 2.554 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.428 2.958 0.350 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -9.974 1.166 2.332 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.211 2.122 1.077 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -9.799 2.071 4.461 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -10.156 4.737 1.162 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -9.696 3.982 5.998 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -10.048 6.652 2.694 1.00 0.60 H new ATOM 0 HH TYR A 25 -9.874 7.338 4.784 1.00 0.77 H new ATOM 374 N LYS A 26 -10.669 1.042 -1.146 1.00 0.48 N ATOM 375 CA LYS A 26 -10.591 0.007 -2.164 1.00 0.56 C ATOM 376 C LYS A 26 -9.149 -0.272 -2.573 1.00 0.50 C ATOM 377 O LYS A 26 -8.849 -1.336 -3.115 1.00 0.63 O ATOM 378 CB LYS A 26 -11.427 0.378 -3.401 1.00 0.74 C ATOM 379 CG LYS A 26 -11.285 1.821 -3.868 1.00 0.77 C ATOM 380 CD LYS A 26 -12.235 2.749 -3.124 1.00 1.50 C ATOM 381 CE LYS A 26 -12.151 4.175 -3.644 1.00 1.98 C ATOM 382 NZ LYS A 26 -12.547 4.272 -5.073 1.00 2.51 N ATOM 0 H LYS A 26 -10.176 1.903 -1.383 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.003 -0.902 -1.725 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.146 -0.282 -4.221 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.477 0.185 -3.182 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -10.258 2.153 -3.716 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -11.484 1.878 -4.938 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -13.257 2.383 -3.228 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -11.998 2.735 -2.060 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -12.796 4.818 -3.045 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -11.133 4.545 -3.524 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -12.689 5.271 -5.327 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -11.798 3.866 -5.669 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -13.432 3.747 -5.224 1.00 2.51 H new ATOM 396 N GLY A 27 -8.255 0.668 -2.319 1.00 0.50 N ATOM 397 CA GLY A 27 -6.874 0.472 -2.706 1.00 0.56 C ATOM 398 C GLY A 27 -5.899 1.188 -1.801 1.00 0.36 C ATOM 399 O GLY A 27 -6.299 1.989 -0.959 1.00 0.32 O ATOM 0 H GLY A 27 -8.456 1.555 -1.857 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.649 -0.595 -2.701 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -6.736 0.822 -3.729 1.00 0.56 H new ATOM 403 N GLY A 28 -4.621 0.892 -1.977 1.00 0.38 N ATOM 404 CA GLY A 28 -3.586 1.530 -1.191 1.00 0.38 C ATOM 405 C GLY A 28 -2.258 1.500 -1.911 1.00 0.44 C ATOM 406 O GLY A 28 -1.878 0.463 -2.453 1.00 0.63 O ATOM 0 H GLY A 28 -4.279 0.214 -2.658 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -3.867 2.562 -0.984 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.493 1.026 -0.229 1.00 0.38 H new ATOM 410 N TYR A 29 -1.545 2.619 -1.920 1.00 0.39 N ATOM 411 CA TYR A 29 -0.316 2.713 -2.695 1.00 0.44 C ATOM 412 C TYR A 29 0.831 3.266 -1.867 1.00 0.39 C ATOM 413 O TYR A 29 0.636 4.129 -1.009 1.00 0.42 O ATOM 414 CB TYR A 29 -0.528 3.577 -3.944 1.00 0.54 C ATOM 415 CG TYR A 29 -1.138 4.938 -3.672 1.00 0.56 C ATOM 416 CD1 TYR A 29 -2.508 5.131 -3.771 1.00 0.77 C ATOM 417 CD2 TYR A 29 -0.347 6.028 -3.330 1.00 0.85 C ATOM 418 CE1 TYR A 29 -3.074 6.367 -3.537 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.908 7.267 -3.091 1.00 0.98 C ATOM 420 CZ TYR A 29 -2.271 7.431 -3.197 1.00 0.88 C ATOM 421 OH TYR A 29 -2.834 8.665 -2.970 1.00 1.08 O ATOM 0 H TYR A 29 -1.793 3.464 -1.406 1.00 0.39 H new ATOM 0 HA TYR A 29 -0.050 1.702 -3.003 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.432 3.716 -4.441 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.171 3.037 -4.639 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -3.143 4.299 -4.036 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.723 5.904 -3.250 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -4.143 6.499 -3.620 1.00 0.90 H new ATOM 0 HE2 TYR A 29 -0.280 8.104 -2.822 1.00 0.98 H new ATOM 0 HH TYR A 29 -3.750 8.676 -3.318 1.00 1.08 H new ATOM 431 N CYS A 30 2.026 2.759 -2.135 1.00 0.40 N ATOM 432 CA CYS A 30 3.226 3.201 -1.462 1.00 0.40 C ATOM 433 C CYS A 30 3.636 4.573 -1.980 1.00 0.43 C ATOM 434 O CYS A 30 4.185 4.695 -3.075 1.00 0.55 O ATOM 435 CB CYS A 30 4.338 2.187 -1.705 1.00 0.52 C ATOM 436 SG CYS A 30 3.804 0.714 -2.641 1.00 1.10 S ATOM 0 H CYS A 30 2.185 2.028 -2.828 1.00 0.40 H new ATOM 0 HA CYS A 30 3.039 3.279 -0.391 1.00 0.40 H new ATOM 0 HB2 CYS A 30 5.149 2.675 -2.246 1.00 0.52 H new ATOM 0 HB3 CYS A 30 4.742 1.868 -0.744 1.00 0.52 H new ATOM 441 N ALA A 31 3.353 5.599 -1.197 1.00 0.44 N ATOM 442 CA ALA A 31 3.590 6.966 -1.630 1.00 0.60 C ATOM 443 C ALA A 31 4.887 7.518 -1.051 1.00 0.80 C ATOM 444 O ALA A 31 5.915 7.536 -1.725 1.00 1.49 O ATOM 445 CB ALA A 31 2.415 7.853 -1.248 1.00 0.62 C ATOM 0 H ALA A 31 2.960 5.513 -0.260 1.00 0.44 H new ATOM 0 HA ALA A 31 3.689 6.960 -2.716 1.00 0.60 H new ATOM 0 HB1 ALA A 31 2.607 8.874 -1.579 1.00 0.62 H new ATOM 0 HB2 ALA A 31 1.508 7.481 -1.725 1.00 0.62 H new ATOM 0 HB3 ALA A 31 2.286 7.841 -0.166 1.00 0.62 H new ATOM 451 N LYS A 32 4.830 7.939 0.205 1.00 0.79 N ATOM 452 CA LYS A 32 5.950 8.596 0.861 1.00 0.93 C ATOM 453 C LYS A 32 7.170 7.680 0.943 1.00 1.00 C ATOM 454 O LYS A 32 7.246 6.803 1.809 1.00 1.29 O ATOM 455 CB LYS A 32 5.537 9.059 2.260 1.00 1.00 C ATOM 456 CG LYS A 32 4.321 9.970 2.256 1.00 1.15 C ATOM 457 CD LYS A 32 3.870 10.322 3.664 1.00 1.55 C ATOM 458 CE LYS A 32 2.698 11.290 3.634 1.00 1.93 C ATOM 459 NZ LYS A 32 2.205 11.625 4.996 1.00 2.35 N ATOM 0 H LYS A 32 4.006 7.834 0.797 1.00 0.79 H new ATOM 0 HA LYS A 32 6.229 9.463 0.262 1.00 0.93 H new ATOM 0 HB2 LYS A 32 5.326 8.185 2.877 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.373 9.582 2.724 1.00 1.00 H new ATOM 0 HG2 LYS A 32 4.555 10.884 1.711 1.00 1.15 H new ATOM 0 HG3 LYS A 32 3.504 9.482 1.725 1.00 1.15 H new ATOM 0 HD2 LYS A 32 3.583 9.415 4.196 1.00 1.55 H new ATOM 0 HD3 LYS A 32 4.699 10.766 4.215 1.00 1.55 H new ATOM 0 HE2 LYS A 32 2.999 12.205 3.124 1.00 1.93 H new ATOM 0 HE3 LYS A 32 1.885 10.854 3.053 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 1.406 12.287 4.923 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 1.892 10.757 5.475 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 2.971 12.066 5.544 1.00 2.35 H new ATOM 473 N GLY A 33 8.100 7.871 0.012 1.00 1.08 N ATOM 474 CA GLY A 33 9.337 7.112 0.008 1.00 1.17 C ATOM 475 C GLY A 33 9.139 5.662 -0.393 1.00 1.02 C ATOM 476 O GLY A 33 10.070 4.865 -0.331 1.00 1.14 O ATOM 0 H GLY A 33 8.016 8.546 -0.748 1.00 1.08 H new ATOM 0 HA2 GLY A 33 10.042 7.580 -0.678 1.00 1.17 H new ATOM 0 HA3 GLY A 33 9.785 7.151 1.001 1.00 1.17 H new ATOM 480 N GLY A 34 7.928 5.323 -0.814 1.00 0.87 N ATOM 481 CA GLY A 34 7.609 3.941 -1.112 1.00 0.80 C ATOM 482 C GLY A 34 7.386 3.129 0.152 1.00 0.63 C ATOM 483 O GLY A 34 7.265 1.905 0.106 1.00 0.76 O ATOM 0 H GLY A 34 7.161 5.980 -0.954 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.714 3.900 -1.733 1.00 0.80 H new ATOM 0 HA3 GLY A 34 8.419 3.498 -1.691 1.00 0.80 H new ATOM 487 N PHE A 35 7.339 3.818 1.286 1.00 0.52 N ATOM 488 CA PHE A 35 7.134 3.167 2.572 1.00 0.45 C ATOM 489 C PHE A 35 5.694 3.318 3.039 1.00 0.45 C ATOM 490 O PHE A 35 5.062 2.355 3.469 1.00 0.65 O ATOM 491 CB PHE A 35 8.067 3.754 3.635 1.00 0.53 C ATOM 492 CG PHE A 35 9.517 3.407 3.456 1.00 0.63 C ATOM 493 CD1 PHE A 35 10.349 4.204 2.687 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.050 2.286 4.068 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.685 3.887 2.532 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.384 1.964 3.915 1.00 0.94 C ATOM 497 CZ PHE A 35 12.202 2.767 3.147 1.00 0.98 C ATOM 0 H PHE A 35 7.441 4.832 1.340 1.00 0.52 H new ATOM 0 HA PHE A 35 7.358 2.109 2.438 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.964 4.839 3.631 1.00 0.53 H new ATOM 0 HB3 PHE A 35 7.742 3.407 4.616 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.949 5.083 2.203 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.415 1.655 4.673 1.00 0.78 H new ATOM 0 HE1 PHE A 35 12.323 4.516 1.930 1.00 0.91 H new ATOM 0 HE2 PHE A 35 11.787 1.085 4.396 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.246 2.518 3.028 1.00 0.98 H new ATOM 507 N VAL A 36 5.177 4.536 2.953 1.00 0.41 N ATOM 508 CA VAL A 36 3.852 4.831 3.473 1.00 0.49 C ATOM 509 C VAL A 36 2.782 4.557 2.428 1.00 0.47 C ATOM 510 O VAL A 36 2.681 5.266 1.424 1.00 0.51 O ATOM 511 CB VAL A 36 3.741 6.295 3.945 1.00 0.62 C ATOM 512 CG1 VAL A 36 2.369 6.567 4.546 1.00 0.72 C ATOM 513 CG2 VAL A 36 4.840 6.620 4.945 1.00 0.73 C ATOM 0 H VAL A 36 5.654 5.332 2.530 1.00 0.41 H new ATOM 0 HA VAL A 36 3.695 4.175 4.329 1.00 0.49 H new ATOM 0 HB VAL A 36 3.865 6.943 3.077 1.00 0.62 H new ATOM 0 HG11 VAL A 36 2.314 7.606 4.872 1.00 0.72 H new ATOM 0 HG12 VAL A 36 1.600 6.381 3.796 1.00 0.72 H new ATOM 0 HG13 VAL A 36 2.209 5.910 5.401 1.00 0.72 H new ATOM 0 HG21 VAL A 36 4.745 7.657 5.266 1.00 0.73 H new ATOM 0 HG22 VAL A 36 4.751 5.963 5.810 1.00 0.73 H new ATOM 0 HG23 VAL A 36 5.813 6.473 4.477 1.00 0.73 H new ATOM 523 N CYS A 37 2.001 3.517 2.659 1.00 0.51 N ATOM 524 CA CYS A 37 0.910 3.169 1.783 1.00 0.56 C ATOM 525 C CYS A 37 -0.354 3.903 2.183 1.00 0.48 C ATOM 526 O CYS A 37 -0.869 3.716 3.286 1.00 0.62 O ATOM 527 CB CYS A 37 0.674 1.672 1.831 1.00 0.70 C ATOM 528 SG CYS A 37 2.010 0.701 1.080 1.00 1.48 S ATOM 0 H CYS A 37 2.109 2.894 3.459 1.00 0.51 H new ATOM 0 HA CYS A 37 1.172 3.463 0.767 1.00 0.56 H new ATOM 0 HB2 CYS A 37 0.553 1.365 2.870 1.00 0.70 H new ATOM 0 HB3 CYS A 37 -0.261 1.444 1.320 1.00 0.70 H new ATOM 533 N LYS A 38 -0.850 4.736 1.288 1.00 0.40 N ATOM 534 CA LYS A 38 -2.061 5.480 1.554 1.00 0.39 C ATOM 535 C LYS A 38 -3.251 4.789 0.927 1.00 0.35 C ATOM 536 O LYS A 38 -3.175 4.301 -0.201 1.00 0.47 O ATOM 537 CB LYS A 38 -1.949 6.907 1.033 1.00 0.53 C ATOM 538 CG LYS A 38 -3.125 7.777 1.450 1.00 0.73 C ATOM 539 CD LYS A 38 -2.745 9.242 1.559 1.00 1.16 C ATOM 540 CE LYS A 38 -2.418 9.858 0.207 1.00 1.28 C ATOM 541 NZ LYS A 38 -3.623 9.987 -0.652 1.00 1.56 N ATOM 0 H LYS A 38 -0.433 4.912 0.374 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.203 5.520 2.634 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -1.024 7.352 1.400 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.884 6.888 -0.055 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -3.932 7.666 0.725 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -3.508 7.431 2.410 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -3.565 9.794 2.018 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -1.884 9.343 2.219 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -1.971 10.841 0.355 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -1.675 9.244 -0.301 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -3.493 9.426 -1.518 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -4.456 9.639 -0.136 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -3.764 10.986 -0.904 1.00 1.56 H new ATOM 555 N CYS A 39 -4.346 4.766 1.658 1.00 0.28 N ATOM 556 CA CYS A 39 -5.535 4.054 1.226 1.00 0.29 C ATOM 557 C CYS A 39 -6.509 5.007 0.550 1.00 0.40 C ATOM 558 O CYS A 39 -6.673 6.150 0.980 1.00 0.59 O ATOM 559 CB CYS A 39 -6.217 3.376 2.418 1.00 0.39 C ATOM 560 SG CYS A 39 -5.155 2.203 3.333 1.00 0.54 S ATOM 0 H CYS A 39 -4.439 5.234 2.559 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.233 3.290 0.510 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.565 4.145 3.107 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.100 2.845 2.062 1.00 0.39 H new ATOM 565 N TYR A 40 -7.137 4.542 -0.513 1.00 0.39 N ATOM 566 CA TYR A 40 -8.152 5.316 -1.199 1.00 0.55 C ATOM 567 C TYR A 40 -9.418 4.488 -1.331 1.00 0.98 C ATOM 568 O TYR A 40 -9.305 3.271 -1.599 1.00 1.72 O ATOM 569 CB TYR A 40 -7.667 5.797 -2.576 1.00 0.63 C ATOM 570 CG TYR A 40 -7.257 4.701 -3.536 1.00 0.60 C ATOM 571 CD1 TYR A 40 -5.931 4.311 -3.642 1.00 0.68 C ATOM 572 CD2 TYR A 40 -8.193 4.072 -4.349 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.548 3.325 -4.529 1.00 0.74 C ATOM 574 CE2 TYR A 40 -7.817 3.083 -5.233 1.00 0.84 C ATOM 575 CZ TYR A 40 -6.494 2.716 -5.321 1.00 0.77 C ATOM 576 OH TYR A 40 -6.113 1.729 -6.201 1.00 0.92 O ATOM 577 OXT TYR A 40 -10.515 5.055 -1.165 1.00 1.48 O ATOM 0 H TYR A 40 -6.960 3.625 -0.922 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.364 6.207 -0.607 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.461 6.384 -3.038 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.819 6.466 -2.431 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -5.186 4.786 -3.021 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -9.231 4.363 -4.287 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -4.511 3.033 -4.601 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -8.557 2.599 -5.853 1.00 0.84 H new ATOM 0 HH TYR A 40 -6.899 1.401 -6.685 1.00 0.92 H new