USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=7 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 180:sc= 1.18 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 167:sc= 1.14 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.522 K(o=0.52,f=0) USER MOD Single : A 9 ASN : amide:sc= 0.185 X(o=0.19,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -1.57 K(o=-1.6,f=-3.4!) USER MOD Single : A 17 ASN : amide:sc= -2.4 K(o=-2.4,f=-5.7!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= -0.0715 (180deg=-0.459) USER MOD Single : A 21 SER OG : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -164:sc= -0.026 (180deg=-0.252) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.959 -2.308 4.996 1.00 0.87 N ATOM 11 CA PHE A 2 2.033 -3.293 4.470 1.00 0.62 C ATOM 12 C PHE A 2 2.512 -3.781 3.112 1.00 0.61 C ATOM 13 O PHE A 2 1.861 -3.566 2.093 1.00 1.03 O ATOM 14 CB PHE A 2 0.625 -2.703 4.358 1.00 0.60 C ATOM 15 CG PHE A 2 0.152 -2.045 5.621 1.00 0.69 C ATOM 16 CD1 PHE A 2 -0.187 -2.802 6.731 1.00 0.81 C ATOM 17 CD2 PHE A 2 0.048 -0.666 5.697 1.00 0.85 C ATOM 18 CE1 PHE A 2 -0.619 -2.194 7.894 1.00 0.98 C ATOM 19 CE2 PHE A 2 -0.383 -0.053 6.856 1.00 1.03 C ATOM 20 CZ PHE A 2 -0.717 -0.818 7.956 1.00 1.06 C ATOM 0 HA PHE A 2 1.995 -4.139 5.157 1.00 0.62 H new ATOM 0 HB2 PHE A 2 0.608 -1.973 3.549 1.00 0.60 H new ATOM 0 HB3 PHE A 2 -0.072 -3.496 4.087 1.00 0.60 H new ATOM 0 HD1 PHE A 2 -0.113 -3.879 6.687 1.00 0.81 H new ATOM 0 HD2 PHE A 2 0.307 -0.063 4.839 1.00 0.85 H new ATOM 0 HE1 PHE A 2 -0.880 -2.794 8.753 1.00 0.98 H new ATOM 0 HE2 PHE A 2 -0.459 1.023 6.903 1.00 1.03 H new ATOM 0 HZ PHE A 2 -1.055 -0.341 8.864 1.00 1.06 H new ATOM 30 N GLY A 3 3.673 -4.415 3.106 1.00 0.70 N ATOM 31 CA GLY A 3 4.276 -4.861 1.867 1.00 0.68 C ATOM 32 C GLY A 3 5.226 -3.821 1.315 1.00 0.62 C ATOM 33 O GLY A 3 6.310 -4.151 0.829 1.00 0.93 O ATOM 0 H GLY A 3 4.213 -4.631 3.944 1.00 0.70 H new ATOM 0 HA2 GLY A 3 4.813 -5.794 2.036 1.00 0.68 H new ATOM 0 HA3 GLY A 3 3.496 -5.070 1.135 1.00 0.68 H new ATOM 37 N CYS A 4 4.816 -2.564 1.404 1.00 0.67 N ATOM 38 CA CYS A 4 5.642 -1.449 0.973 1.00 0.67 C ATOM 39 C CYS A 4 6.842 -1.299 1.899 1.00 0.63 C ATOM 40 O CYS A 4 6.721 -0.802 3.021 1.00 0.99 O ATOM 41 CB CYS A 4 4.824 -0.156 0.961 1.00 0.92 C ATOM 42 SG CYS A 4 5.671 1.262 0.193 1.00 1.42 S ATOM 0 H CYS A 4 3.906 -2.291 1.775 1.00 0.67 H new ATOM 0 HA CYS A 4 5.997 -1.648 -0.038 1.00 0.67 H new ATOM 0 HB2 CYS A 4 3.889 -0.337 0.430 1.00 0.92 H new ATOM 0 HB3 CYS A 4 4.563 0.104 1.987 1.00 0.92 H new ATOM 47 N ASN A 5 7.992 -1.752 1.432 1.00 0.63 N ATOM 48 CA ASN A 5 9.215 -1.690 2.218 1.00 0.68 C ATOM 49 C ASN A 5 10.190 -0.694 1.615 1.00 0.67 C ATOM 50 O ASN A 5 11.367 -0.667 1.973 1.00 0.87 O ATOM 51 CB ASN A 5 9.867 -3.074 2.313 1.00 0.85 C ATOM 52 CG ASN A 5 9.195 -3.972 3.335 1.00 1.03 C ATOM 53 OD1 ASN A 5 9.578 -3.991 4.505 1.00 1.57 O ATOM 54 ND2 ASN A 5 8.186 -4.714 2.909 1.00 0.92 N ATOM 0 H ASN A 5 8.106 -2.169 0.508 1.00 0.63 H new ATOM 0 HA ASN A 5 8.955 -1.357 3.223 1.00 0.68 H new ATOM 0 HB2 ASN A 5 9.832 -3.555 1.335 1.00 0.85 H new ATOM 0 HB3 ASN A 5 10.919 -2.958 2.574 1.00 0.85 H new ATOM 0 HD21 ASN A 5 7.696 -5.330 3.558 1.00 0.92 H new ATOM 0 HD22 ASN A 5 7.898 -4.670 1.931 1.00 0.92 H new ATOM 61 N GLY A 6 9.698 0.122 0.697 1.00 0.64 N ATOM 62 CA GLY A 6 10.536 1.121 0.079 1.00 0.77 C ATOM 63 C GLY A 6 10.769 0.848 -1.387 1.00 0.55 C ATOM 64 O GLY A 6 10.167 -0.058 -1.944 1.00 0.55 O ATOM 0 H GLY A 6 8.732 0.109 0.370 1.00 0.64 H new ATOM 0 HA2 GLY A 6 10.074 2.101 0.194 1.00 0.77 H new ATOM 0 HA3 GLY A 6 11.495 1.158 0.596 1.00 0.77 H new ATOM 68 N PRO A 7 11.670 1.602 -2.025 1.00 0.72 N ATOM 69 CA PRO A 7 11.897 1.535 -3.479 1.00 0.81 C ATOM 70 C PRO A 7 12.281 0.141 -3.975 1.00 0.78 C ATOM 71 O PRO A 7 11.961 -0.234 -5.103 1.00 0.97 O ATOM 72 CB PRO A 7 13.050 2.516 -3.719 1.00 1.07 C ATOM 73 CG PRO A 7 13.648 2.775 -2.377 1.00 1.06 C ATOM 74 CD PRO A 7 12.543 2.593 -1.380 1.00 1.03 C ATOM 0 HA PRO A 7 10.984 1.778 -4.023 1.00 0.81 H new ATOM 0 HB2 PRO A 7 13.788 2.093 -4.401 1.00 1.07 H new ATOM 0 HB3 PRO A 7 12.690 3.440 -4.172 1.00 1.07 H new ATOM 0 HG2 PRO A 7 14.469 2.086 -2.178 1.00 1.06 H new ATOM 0 HG3 PRO A 7 14.058 3.783 -2.323 1.00 1.06 H new ATOM 0 HD2 PRO A 7 12.920 2.235 -0.422 1.00 1.03 H new ATOM 0 HD3 PRO A 7 12.017 3.528 -1.186 1.00 1.03 H new ATOM 82 N TRP A 8 12.966 -0.621 -3.135 1.00 0.77 N ATOM 83 CA TRP A 8 13.416 -1.960 -3.511 1.00 0.98 C ATOM 84 C TRP A 8 12.257 -2.960 -3.500 1.00 0.88 C ATOM 85 O TRP A 8 12.375 -4.069 -4.024 1.00 1.10 O ATOM 86 CB TRP A 8 14.524 -2.433 -2.565 1.00 1.25 C ATOM 87 CG TRP A 8 14.041 -2.779 -1.186 1.00 1.34 C ATOM 88 CD1 TRP A 8 13.362 -1.969 -0.321 1.00 1.33 C ATOM 89 CD2 TRP A 8 14.212 -4.030 -0.512 1.00 2.11 C ATOM 90 NE1 TRP A 8 13.096 -2.641 0.845 1.00 1.96 N ATOM 91 CE2 TRP A 8 13.609 -3.907 0.754 1.00 2.56 C ATOM 92 CE3 TRP A 8 14.816 -5.241 -0.856 1.00 2.70 C ATOM 93 CZ2 TRP A 8 13.592 -4.952 1.673 1.00 3.57 C ATOM 94 CZ3 TRP A 8 14.799 -6.277 0.057 1.00 3.69 C ATOM 95 CH2 TRP A 8 14.190 -6.126 1.308 1.00 4.12 C ATOM 0 H TRP A 8 13.224 -0.339 -2.189 1.00 0.77 H new ATOM 0 HA TRP A 8 13.809 -1.907 -4.526 1.00 0.98 H new ATOM 0 HB2 TRP A 8 15.010 -3.307 -2.999 1.00 1.25 H new ATOM 0 HB3 TRP A 8 15.281 -1.652 -2.489 1.00 1.25 H new ATOM 0 HD1 TRP A 8 13.076 -0.948 -0.525 1.00 1.33 H new ATOM 0 HE1 TRP A 8 12.597 -2.260 1.649 1.00 1.96 H new ATOM 0 HE3 TRP A 8 15.288 -5.365 -1.819 1.00 2.70 H new ATOM 0 HZ2 TRP A 8 13.123 -4.840 2.640 1.00 3.57 H new ATOM 0 HZ3 TRP A 8 15.263 -7.218 -0.198 1.00 3.69 H new ATOM 0 HH2 TRP A 8 14.192 -6.955 2.000 1.00 4.12 H new ATOM 106 N ASN A 9 11.143 -2.561 -2.898 1.00 0.66 N ATOM 107 CA ASN A 9 9.967 -3.416 -2.801 1.00 0.70 C ATOM 108 C ASN A 9 8.779 -2.599 -2.314 1.00 0.61 C ATOM 109 O ASN A 9 8.400 -2.671 -1.142 1.00 0.83 O ATOM 110 CB ASN A 9 10.220 -4.582 -1.839 1.00 0.88 C ATOM 111 CG ASN A 9 9.134 -5.646 -1.908 1.00 1.11 C ATOM 112 OD1 ASN A 9 9.239 -6.600 -2.675 1.00 1.60 O ATOM 113 ND2 ASN A 9 8.079 -5.488 -1.119 1.00 1.30 N ATOM 0 H ASN A 9 11.030 -1.644 -2.467 1.00 0.66 H new ATOM 0 HA ASN A 9 9.752 -3.823 -3.789 1.00 0.70 H new ATOM 0 HB2 ASN A 9 11.183 -5.036 -2.071 1.00 0.88 H new ATOM 0 HB3 ASN A 9 10.284 -4.200 -0.820 1.00 0.88 H new ATOM 0 HD21 ASN A 9 7.322 -6.171 -1.137 1.00 1.30 H new ATOM 0 HD22 ASN A 9 8.025 -4.683 -0.494 1.00 1.30 H new ATOM 120 N GLU A 10 8.214 -1.799 -3.204 1.00 0.63 N ATOM 121 CA GLU A 10 7.080 -0.959 -2.849 1.00 0.64 C ATOM 122 C GLU A 10 5.807 -1.785 -2.813 1.00 0.55 C ATOM 123 O GLU A 10 4.850 -1.444 -2.119 1.00 1.21 O ATOM 124 CB GLU A 10 6.922 0.202 -3.833 1.00 0.89 C ATOM 125 CG GLU A 10 8.137 1.107 -3.919 1.00 0.69 C ATOM 126 CD GLU A 10 7.889 2.319 -4.788 1.00 1.11 C ATOM 127 OE1 GLU A 10 8.178 2.259 -6.000 1.00 1.62 O ATOM 128 OE2 GLU A 10 7.404 3.344 -4.266 1.00 1.55 O ATOM 0 H GLU A 10 8.520 -1.713 -4.173 1.00 0.63 H new ATOM 0 HA GLU A 10 7.267 -0.543 -1.859 1.00 0.64 H new ATOM 0 HB2 GLU A 10 6.711 -0.201 -4.824 1.00 0.89 H new ATOM 0 HB3 GLU A 10 6.058 0.798 -3.540 1.00 0.89 H new ATOM 0 HG2 GLU A 10 8.417 1.432 -2.917 1.00 0.69 H new ATOM 0 HG3 GLU A 10 8.980 0.543 -4.318 1.00 0.69 H new ATOM 135 N ASP A 11 5.815 -2.879 -3.570 1.00 0.55 N ATOM 136 CA ASP A 11 4.682 -3.791 -3.633 1.00 0.50 C ATOM 137 C ASP A 11 3.451 -3.053 -4.162 1.00 0.53 C ATOM 138 O ASP A 11 3.569 -1.958 -4.719 1.00 1.03 O ATOM 139 CB ASP A 11 4.418 -4.378 -2.240 1.00 0.65 C ATOM 140 CG ASP A 11 3.629 -5.671 -2.276 1.00 1.13 C ATOM 141 OD1 ASP A 11 4.238 -6.756 -2.335 1.00 1.78 O ATOM 142 OD2 ASP A 11 2.387 -5.607 -2.249 1.00 1.49 O ATOM 0 H ASP A 11 6.604 -3.155 -4.154 1.00 0.55 H new ATOM 0 HA ASP A 11 4.906 -4.611 -4.316 1.00 0.50 H new ATOM 0 HB2 ASP A 11 5.371 -4.555 -1.741 1.00 0.65 H new ATOM 0 HB3 ASP A 11 3.876 -3.646 -1.641 1.00 0.65 H new ATOM 147 N ASP A 12 2.288 -3.654 -4.000 1.00 0.60 N ATOM 148 CA ASP A 12 1.038 -3.072 -4.460 1.00 0.64 C ATOM 149 C ASP A 12 -0.127 -3.892 -3.942 1.00 0.51 C ATOM 150 O ASP A 12 -1.100 -3.353 -3.420 1.00 0.51 O ATOM 151 CB ASP A 12 0.994 -3.025 -5.985 1.00 0.85 C ATOM 152 CG ASP A 12 -0.307 -2.452 -6.510 1.00 1.58 C ATOM 153 OD1 ASP A 12 -1.215 -3.239 -6.863 1.00 2.40 O ATOM 154 OD2 ASP A 12 -0.427 -1.211 -6.574 1.00 1.76 O ATOM 0 H ASP A 12 2.181 -4.561 -3.545 1.00 0.60 H new ATOM 0 HA ASP A 12 0.968 -2.053 -4.079 1.00 0.64 H new ATOM 0 HB2 ASP A 12 1.826 -2.424 -6.351 1.00 0.85 H new ATOM 0 HB3 ASP A 12 1.130 -4.032 -6.381 1.00 0.85 H new ATOM 159 N LEU A 13 -0.001 -5.207 -4.070 1.00 0.47 N ATOM 160 CA LEU A 13 -1.044 -6.127 -3.661 1.00 0.44 C ATOM 161 C LEU A 13 -1.276 -6.027 -2.157 1.00 0.34 C ATOM 162 O LEU A 13 -2.406 -5.904 -1.705 1.00 0.31 O ATOM 163 CB LEU A 13 -0.630 -7.550 -4.028 1.00 0.52 C ATOM 164 CG LEU A 13 -1.746 -8.471 -4.550 1.00 0.68 C ATOM 165 CD1 LEU A 13 -2.951 -8.471 -3.626 1.00 0.95 C ATOM 166 CD2 LEU A 13 -2.157 -8.065 -5.956 1.00 0.98 C ATOM 0 H LEU A 13 0.826 -5.660 -4.459 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.971 -5.871 -4.174 1.00 0.44 H new ATOM 0 HB2 LEU A 13 0.151 -7.494 -4.787 1.00 0.52 H new ATOM 0 HB3 LEU A 13 -0.186 -8.015 -3.148 1.00 0.52 H new ATOM 0 HG LEU A 13 -1.349 -9.486 -4.577 1.00 0.68 H new ATOM 0 HD11 LEU A 13 -3.718 -9.133 -4.028 1.00 0.95 H new ATOM 0 HD12 LEU A 13 -2.652 -8.821 -2.638 1.00 0.95 H new ATOM 0 HD13 LEU A 13 -3.349 -7.459 -3.548 1.00 0.95 H new ATOM 0 HD21 LEU A 13 -2.947 -8.727 -6.310 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -2.522 -7.038 -5.946 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -1.297 -8.138 -6.622 1.00 0.98 H new ATOM 178 N ARG A 14 -0.190 -6.067 -1.394 1.00 0.35 N ATOM 179 CA ARG A 14 -0.266 -6.018 0.063 1.00 0.36 C ATOM 180 C ARG A 14 -0.870 -4.701 0.549 1.00 0.33 C ATOM 181 O ARG A 14 -1.735 -4.695 1.429 1.00 0.37 O ATOM 182 CB ARG A 14 1.120 -6.233 0.665 1.00 0.46 C ATOM 183 CG ARG A 14 1.454 -7.693 0.956 1.00 0.77 C ATOM 184 CD ARG A 14 1.154 -8.619 -0.216 1.00 1.03 C ATOM 185 NE ARG A 14 1.982 -8.332 -1.387 1.00 1.93 N ATOM 186 CZ ARG A 14 2.013 -9.089 -2.482 1.00 2.94 C ATOM 187 NH1 ARG A 14 1.279 -10.192 -2.557 1.00 3.20 N ATOM 188 NH2 ARG A 14 2.789 -8.742 -3.498 1.00 4.04 N ATOM 0 H ARG A 14 0.759 -6.134 -1.762 1.00 0.35 H new ATOM 0 HA ARG A 14 -0.925 -6.820 0.396 1.00 0.36 H new ATOM 0 HB2 ARG A 14 1.867 -5.830 -0.018 1.00 0.46 H new ATOM 0 HB3 ARG A 14 1.194 -5.663 1.591 1.00 0.46 H new ATOM 0 HG2 ARG A 14 2.510 -7.774 1.214 1.00 0.77 H new ATOM 0 HG3 ARG A 14 0.887 -8.023 1.827 1.00 0.77 H new ATOM 0 HD2 ARG A 14 1.313 -9.652 0.092 1.00 1.03 H new ATOM 0 HD3 ARG A 14 0.103 -8.526 -0.488 1.00 1.03 H new ATOM 0 HE ARG A 14 2.572 -7.500 -1.363 1.00 1.93 H new ATOM 0 HH11 ARG A 14 0.686 -10.464 -1.773 1.00 3.20 H new ATOM 0 HH12 ARG A 14 1.307 -10.767 -3.399 1.00 3.20 H new ATOM 0 HH21 ARG A 14 3.359 -7.898 -3.439 1.00 4.04 H new ATOM 0 HH22 ARG A 14 2.816 -9.319 -4.339 1.00 4.04 H new ATOM 202 N CYS A 15 -0.420 -3.590 -0.031 1.00 0.34 N ATOM 203 CA CYS A 15 -0.990 -2.289 0.260 1.00 0.37 C ATOM 204 C CYS A 15 -2.483 -2.288 -0.067 1.00 0.27 C ATOM 205 O CYS A 15 -3.313 -1.816 0.714 1.00 0.28 O ATOM 206 CB CYS A 15 -0.277 -1.223 -0.569 1.00 0.50 C ATOM 207 SG CYS A 15 1.492 -0.979 -0.179 1.00 1.47 S ATOM 0 H CYS A 15 0.342 -3.572 -0.708 1.00 0.34 H new ATOM 0 HA CYS A 15 -0.861 -2.069 1.320 1.00 0.37 H new ATOM 0 HB2 CYS A 15 -0.366 -1.487 -1.623 1.00 0.50 H new ATOM 0 HB3 CYS A 15 -0.796 -0.274 -0.433 1.00 0.50 H new ATOM 212 N HIS A 16 -2.807 -2.842 -1.230 1.00 0.26 N ATOM 213 CA HIS A 16 -4.184 -2.968 -1.689 1.00 0.25 C ATOM 214 C HIS A 16 -5.007 -3.824 -0.729 1.00 0.23 C ATOM 215 O HIS A 16 -6.123 -3.456 -0.367 1.00 0.26 O ATOM 216 CB HIS A 16 -4.192 -3.574 -3.100 1.00 0.33 C ATOM 217 CG HIS A 16 -5.542 -3.981 -3.607 1.00 0.45 C ATOM 218 ND1 HIS A 16 -6.486 -3.086 -4.059 1.00 0.67 N ATOM 219 CD2 HIS A 16 -6.105 -5.208 -3.723 1.00 0.55 C ATOM 220 CE1 HIS A 16 -7.572 -3.744 -4.424 1.00 0.83 C ATOM 221 NE2 HIS A 16 -7.365 -5.032 -4.233 1.00 0.75 N ATOM 0 H HIS A 16 -2.119 -3.217 -1.883 1.00 0.26 H new ATOM 0 HA HIS A 16 -4.641 -1.979 -1.717 1.00 0.25 H new ATOM 0 HB2 HIS A 16 -3.764 -2.849 -3.793 1.00 0.33 H new ATOM 0 HB3 HIS A 16 -3.539 -4.447 -3.108 1.00 0.33 H new ATOM 0 HD2 HIS A 16 -5.646 -6.150 -3.462 1.00 0.55 H new ATOM 0 HE1 HIS A 16 -8.477 -3.301 -4.813 1.00 0.83 H new ATOM 0 HE2 HIS A 16 -8.034 -5.776 -4.432 1.00 0.75 H new ATOM 230 N ASN A 17 -4.447 -4.959 -0.327 1.00 0.26 N ATOM 231 CA ASN A 17 -5.120 -5.890 0.574 1.00 0.34 C ATOM 232 C ASN A 17 -5.538 -5.213 1.869 1.00 0.34 C ATOM 233 O ASN A 17 -6.701 -5.287 2.270 1.00 0.42 O ATOM 234 CB ASN A 17 -4.214 -7.081 0.892 1.00 0.43 C ATOM 235 CG ASN A 17 -4.103 -8.061 -0.257 1.00 0.50 C ATOM 236 OD1 ASN A 17 -4.998 -8.155 -1.097 1.00 0.53 O ATOM 237 ND2 ASN A 17 -3.010 -8.814 -0.291 1.00 0.58 N ATOM 0 H ASN A 17 -3.516 -5.260 -0.615 1.00 0.26 H new ATOM 0 HA ASN A 17 -6.017 -6.241 0.064 1.00 0.34 H new ATOM 0 HB2 ASN A 17 -3.220 -6.716 1.149 1.00 0.43 H new ATOM 0 HB3 ASN A 17 -4.599 -7.600 1.770 1.00 0.43 H new ATOM 0 HD21 ASN A 17 -2.888 -9.503 -1.033 1.00 0.58 H new ATOM 0 HD22 ASN A 17 -2.292 -8.704 0.425 1.00 0.58 H new ATOM 244 N HIS A 18 -4.591 -4.543 2.509 1.00 0.32 N ATOM 245 CA HIS A 18 -4.848 -3.881 3.783 1.00 0.37 C ATOM 246 C HIS A 18 -5.969 -2.852 3.660 1.00 0.34 C ATOM 247 O HIS A 18 -6.848 -2.774 4.517 1.00 0.44 O ATOM 248 CB HIS A 18 -3.568 -3.211 4.295 1.00 0.42 C ATOM 249 CG HIS A 18 -3.774 -2.361 5.510 1.00 0.54 C ATOM 250 ND1 HIS A 18 -4.141 -2.866 6.739 1.00 1.06 N ATOM 251 CD2 HIS A 18 -3.672 -1.022 5.672 1.00 0.72 C ATOM 252 CE1 HIS A 18 -4.257 -1.875 7.602 1.00 1.03 C ATOM 253 NE2 HIS A 18 -3.978 -0.746 6.980 1.00 0.71 N ATOM 0 H HIS A 18 -3.635 -4.442 2.167 1.00 0.32 H new ATOM 0 HA HIS A 18 -5.167 -4.639 4.498 1.00 0.37 H new ATOM 0 HB2 HIS A 18 -2.832 -3.982 4.523 1.00 0.42 H new ATOM 0 HB3 HIS A 18 -3.148 -2.595 3.499 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -3.400 -0.304 4.913 1.00 0.72 H new ATOM 0 HE1 HIS A 18 -4.534 -1.972 8.642 1.00 1.03 H new ATOM 0 HE2 HIS A 18 -3.988 0.182 7.403 1.00 0.71 H new ATOM 262 N CYS A 19 -5.943 -2.076 2.591 1.00 0.25 N ATOM 263 CA CYS A 19 -6.900 -0.995 2.422 1.00 0.25 C ATOM 264 C CYS A 19 -8.264 -1.503 1.953 1.00 0.21 C ATOM 265 O CYS A 19 -9.287 -0.899 2.262 1.00 0.28 O ATOM 266 CB CYS A 19 -6.351 0.046 1.448 1.00 0.33 C ATOM 267 SG CYS A 19 -4.757 0.770 1.963 1.00 0.56 S ATOM 0 H CYS A 19 -5.272 -2.173 1.829 1.00 0.25 H new ATOM 0 HA CYS A 19 -7.048 -0.531 3.397 1.00 0.25 H new ATOM 0 HB2 CYS A 19 -6.230 -0.416 0.468 1.00 0.33 H new ATOM 0 HB3 CYS A 19 -7.083 0.846 1.335 1.00 0.33 H new ATOM 272 N LYS A 20 -8.292 -2.618 1.221 1.00 0.29 N ATOM 273 CA LYS A 20 -9.562 -3.157 0.736 1.00 0.44 C ATOM 274 C LYS A 20 -10.255 -3.967 1.826 1.00 0.48 C ATOM 275 O LYS A 20 -11.420 -4.342 1.691 1.00 0.60 O ATOM 276 CB LYS A 20 -9.377 -4.024 -0.516 1.00 0.67 C ATOM 277 CG LYS A 20 -8.688 -5.354 -0.258 1.00 0.82 C ATOM 278 CD LYS A 20 -8.835 -6.297 -1.441 1.00 1.10 C ATOM 279 CE LYS A 20 -8.286 -7.682 -1.129 1.00 1.58 C ATOM 280 NZ LYS A 20 -8.975 -8.305 0.031 1.00 2.10 N ATOM 0 H LYS A 20 -7.467 -3.156 0.955 1.00 0.29 H new ATOM 0 HA LYS A 20 -10.187 -2.306 0.466 1.00 0.44 H new ATOM 0 HB2 LYS A 20 -10.354 -4.214 -0.960 1.00 0.67 H new ATOM 0 HB3 LYS A 20 -8.797 -3.464 -1.250 1.00 0.67 H new ATOM 0 HG2 LYS A 20 -7.630 -5.184 -0.056 1.00 0.82 H new ATOM 0 HG3 LYS A 20 -9.112 -5.818 0.633 1.00 0.82 H new ATOM 0 HD2 LYS A 20 -9.887 -6.376 -1.715 1.00 1.10 H new ATOM 0 HD3 LYS A 20 -8.311 -5.884 -2.303 1.00 1.10 H new ATOM 0 HE2 LYS A 20 -8.398 -8.322 -2.004 1.00 1.58 H new ATOM 0 HE3 LYS A 20 -7.218 -7.611 -0.921 1.00 1.58 H new ATOM 0 HZ1 LYS A 20 -8.775 -9.325 0.046 1.00 2.10 H new ATOM 0 HZ2 LYS A 20 -8.632 -7.872 0.912 1.00 2.10 H new ATOM 0 HZ3 LYS A 20 -10.001 -8.154 -0.053 1.00 2.10 H new ATOM 294 N SER A 21 -9.529 -4.252 2.898 1.00 0.48 N ATOM 295 CA SER A 21 -10.107 -4.922 4.051 1.00 0.62 C ATOM 296 C SER A 21 -10.963 -3.931 4.835 1.00 0.57 C ATOM 297 O SER A 21 -11.873 -4.313 5.573 1.00 0.76 O ATOM 298 CB SER A 21 -8.996 -5.502 4.934 1.00 0.77 C ATOM 299 OG SER A 21 -9.525 -6.263 6.010 1.00 1.53 O ATOM 0 H SER A 21 -8.538 -4.029 2.992 1.00 0.48 H new ATOM 0 HA SER A 21 -10.739 -5.745 3.718 1.00 0.62 H new ATOM 0 HB2 SER A 21 -8.342 -6.131 4.330 1.00 0.77 H new ATOM 0 HB3 SER A 21 -8.383 -4.691 5.328 1.00 0.77 H new ATOM 0 HG SER A 21 -8.790 -6.619 6.551 1.00 1.53 H new ATOM 305 N ILE A 22 -10.678 -2.653 4.634 1.00 0.42 N ATOM 306 CA ILE A 22 -11.402 -1.580 5.283 1.00 0.45 C ATOM 307 C ILE A 22 -12.471 -1.048 4.338 1.00 0.38 C ATOM 308 O ILE A 22 -12.218 -0.871 3.142 1.00 0.37 O ATOM 309 CB ILE A 22 -10.447 -0.426 5.662 1.00 0.50 C ATOM 310 CG1 ILE A 22 -9.205 -0.969 6.375 1.00 0.60 C ATOM 311 CG2 ILE A 22 -11.163 0.593 6.541 1.00 0.60 C ATOM 312 CD1 ILE A 22 -8.132 0.075 6.607 1.00 0.68 C ATOM 0 H ILE A 22 -9.934 -2.334 4.013 1.00 0.42 H new ATOM 0 HA ILE A 22 -11.861 -1.972 6.191 1.00 0.45 H new ATOM 0 HB ILE A 22 -10.129 0.072 4.746 1.00 0.50 H new ATOM 0 HG12 ILE A 22 -9.503 -1.391 7.335 1.00 0.60 H new ATOM 0 HG13 ILE A 22 -8.785 -1.784 5.785 1.00 0.60 H new ATOM 0 HG21 ILE A 22 -10.475 1.399 6.798 1.00 0.60 H new ATOM 0 HG22 ILE A 22 -12.017 1.003 6.001 1.00 0.60 H new ATOM 0 HG23 ILE A 22 -11.510 0.107 7.453 1.00 0.60 H new ATOM 0 HD11 ILE A 22 -7.283 -0.382 7.116 1.00 0.68 H new ATOM 0 HD12 ILE A 22 -7.805 0.480 5.649 1.00 0.68 H new ATOM 0 HD13 ILE A 22 -8.534 0.879 7.223 1.00 0.68 H new ATOM 324 N LYS A 23 -13.661 -0.810 4.851 1.00 0.45 N ATOM 325 CA LYS A 23 -14.725 -0.272 4.033 1.00 0.46 C ATOM 326 C LYS A 23 -14.605 1.238 3.941 1.00 0.50 C ATOM 327 O LYS A 23 -14.419 1.927 4.944 1.00 0.60 O ATOM 328 CB LYS A 23 -16.096 -0.682 4.561 1.00 0.59 C ATOM 329 CG LYS A 23 -17.230 0.051 3.892 1.00 0.77 C ATOM 330 CD LYS A 23 -18.568 -0.597 4.182 1.00 0.92 C ATOM 331 CE LYS A 23 -19.584 -0.198 3.133 1.00 1.64 C ATOM 332 NZ LYS A 23 -20.890 -0.879 3.318 1.00 2.51 N ATOM 0 H LYS A 23 -13.913 -0.980 5.825 1.00 0.45 H new ATOM 0 HA LYS A 23 -14.626 -0.689 3.031 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -16.229 -1.754 4.416 1.00 0.59 H new ATOM 0 HB3 LYS A 23 -16.135 -0.498 5.635 1.00 0.59 H new ATOM 0 HG2 LYS A 23 -17.246 1.086 4.234 1.00 0.77 H new ATOM 0 HG3 LYS A 23 -17.063 0.074 2.815 1.00 0.77 H new ATOM 0 HD2 LYS A 23 -18.459 -1.681 4.198 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -18.918 -0.297 5.170 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -19.733 0.881 3.168 1.00 1.64 H new ATOM 0 HE3 LYS A 23 -19.192 -0.434 2.144 1.00 1.64 H new ATOM 0 HZ1 LYS A 23 -21.550 -0.572 2.575 1.00 2.51 H new ATOM 0 HZ2 LYS A 23 -20.756 -1.909 3.258 1.00 2.51 H new ATOM 0 HZ3 LYS A 23 -21.280 -0.634 4.250 1.00 2.51 H new ATOM 346 N GLY A 24 -14.710 1.734 2.723 1.00 0.50 N ATOM 347 CA GLY A 24 -14.507 3.143 2.468 1.00 0.59 C ATOM 348 C GLY A 24 -13.308 3.368 1.572 1.00 0.57 C ATOM 349 O GLY A 24 -13.139 4.443 0.997 1.00 0.79 O ATOM 0 H GLY A 24 -14.935 1.180 1.896 1.00 0.50 H new ATOM 0 HA2 GLY A 24 -15.398 3.563 2.001 1.00 0.59 H new ATOM 0 HA3 GLY A 24 -14.364 3.669 3.412 1.00 0.59 H new ATOM 353 N TYR A 25 -12.474 2.342 1.454 1.00 0.44 N ATOM 354 CA TYR A 25 -11.290 2.403 0.607 1.00 0.41 C ATOM 355 C TYR A 25 -11.335 1.294 -0.438 1.00 0.43 C ATOM 356 O TYR A 25 -11.965 0.254 -0.225 1.00 0.49 O ATOM 357 CB TYR A 25 -10.021 2.289 1.453 1.00 0.39 C ATOM 358 CG TYR A 25 -9.908 3.370 2.504 1.00 0.45 C ATOM 359 CD1 TYR A 25 -10.097 3.084 3.849 1.00 0.54 C ATOM 360 CD2 TYR A 25 -9.620 4.680 2.148 1.00 0.50 C ATOM 361 CE1 TYR A 25 -10.004 4.073 4.807 1.00 0.63 C ATOM 362 CE2 TYR A 25 -9.523 5.674 3.100 1.00 0.60 C ATOM 363 CZ TYR A 25 -9.716 5.367 4.427 1.00 0.66 C ATOM 364 OH TYR A 25 -9.625 6.357 5.378 1.00 0.77 O ATOM 0 H TYR A 25 -12.597 1.453 1.938 1.00 0.44 H new ATOM 0 HA TYR A 25 -11.276 3.365 0.095 1.00 0.41 H new ATOM 0 HB2 TYR A 25 -10.003 1.314 1.940 1.00 0.39 H new ATOM 0 HB3 TYR A 25 -9.150 2.335 0.799 1.00 0.39 H new ATOM 0 HD1 TYR A 25 -10.320 2.071 4.151 1.00 0.54 H new ATOM 0 HD2 TYR A 25 -9.469 4.926 1.107 1.00 0.50 H new ATOM 0 HE1 TYR A 25 -10.156 3.835 5.849 1.00 0.63 H new ATOM 0 HE2 TYR A 25 -9.297 6.688 2.805 1.00 0.60 H new ATOM 0 HH TYR A 25 -9.415 7.210 4.943 1.00 0.77 H new ATOM 374 N LYS A 26 -10.683 1.518 -1.570 1.00 0.48 N ATOM 375 CA LYS A 26 -10.691 0.548 -2.653 1.00 0.56 C ATOM 376 C LYS A 26 -9.285 0.286 -3.183 1.00 0.50 C ATOM 377 O LYS A 26 -9.113 -0.201 -4.303 1.00 0.63 O ATOM 378 CB LYS A 26 -11.621 1.014 -3.781 1.00 0.74 C ATOM 379 CG LYS A 26 -11.359 2.432 -4.272 1.00 0.77 C ATOM 380 CD LYS A 26 -10.567 2.442 -5.569 1.00 1.50 C ATOM 381 CE LYS A 26 -11.365 1.847 -6.719 1.00 1.98 C ATOM 382 NZ LYS A 26 -10.635 1.934 -8.013 1.00 2.51 N ATOM 0 H LYS A 26 -10.143 2.362 -1.761 1.00 0.48 H new ATOM 0 HA LYS A 26 -11.069 -0.394 -2.255 1.00 0.56 H new ATOM 0 HB2 LYS A 26 -11.523 0.328 -4.622 1.00 0.74 H new ATOM 0 HB3 LYS A 26 -12.652 0.948 -3.435 1.00 0.74 H new ATOM 0 HG2 LYS A 26 -12.308 2.946 -4.422 1.00 0.77 H new ATOM 0 HG3 LYS A 26 -10.813 2.986 -3.508 1.00 0.77 H new ATOM 0 HD2 LYS A 26 -10.283 3.465 -5.814 1.00 1.50 H new ATOM 0 HD3 LYS A 26 -9.644 1.878 -5.436 1.00 1.50 H new ATOM 0 HE2 LYS A 26 -11.591 0.803 -6.501 1.00 1.98 H new ATOM 0 HE3 LYS A 26 -12.318 2.368 -6.806 1.00 1.98 H new ATOM 0 HZ1 LYS A 26 -11.216 1.517 -8.768 1.00 2.51 H new ATOM 0 HZ2 LYS A 26 -10.441 2.931 -8.236 1.00 2.51 H new ATOM 0 HZ3 LYS A 26 -9.737 1.415 -7.940 1.00 2.51 H new ATOM 396 N GLY A 27 -8.280 0.592 -2.378 1.00 0.50 N ATOM 397 CA GLY A 27 -6.922 0.303 -2.773 1.00 0.56 C ATOM 398 C GLY A 27 -5.893 1.002 -1.916 1.00 0.36 C ATOM 399 O GLY A 27 -6.237 1.850 -1.089 1.00 0.32 O ATOM 0 H GLY A 27 -8.381 1.033 -1.464 1.00 0.50 H new ATOM 0 HA2 GLY A 27 -6.757 -0.773 -2.723 1.00 0.56 H new ATOM 0 HA3 GLY A 27 -6.782 0.599 -3.813 1.00 0.56 H new ATOM 403 N GLY A 28 -4.632 0.643 -2.120 1.00 0.38 N ATOM 404 CA GLY A 28 -3.548 1.244 -1.374 1.00 0.38 C ATOM 405 C GLY A 28 -2.267 1.283 -2.184 1.00 0.44 C ATOM 406 O GLY A 28 -2.037 0.413 -3.024 1.00 0.63 O ATOM 0 H GLY A 28 -4.341 -0.062 -2.797 1.00 0.38 H new ATOM 0 HA2 GLY A 28 -3.825 2.257 -1.081 1.00 0.38 H new ATOM 0 HA3 GLY A 28 -3.381 0.681 -0.456 1.00 0.38 H new ATOM 410 N TYR A 29 -1.438 2.292 -1.941 1.00 0.39 N ATOM 411 CA TYR A 29 -0.182 2.451 -2.671 1.00 0.44 C ATOM 412 C TYR A 29 0.804 3.276 -1.852 1.00 0.39 C ATOM 413 O TYR A 29 0.400 4.078 -1.011 1.00 0.42 O ATOM 414 CB TYR A 29 -0.436 3.137 -4.019 1.00 0.54 C ATOM 415 CG TYR A 29 -0.762 4.614 -3.914 1.00 0.56 C ATOM 416 CD1 TYR A 29 -1.889 5.055 -3.231 1.00 0.77 C ATOM 417 CD2 TYR A 29 0.064 5.567 -4.496 1.00 0.85 C ATOM 418 CE1 TYR A 29 -2.181 6.399 -3.130 1.00 0.90 C ATOM 419 CE2 TYR A 29 -0.223 6.914 -4.401 1.00 0.98 C ATOM 420 CZ TYR A 29 -1.346 7.324 -3.717 1.00 0.88 C ATOM 421 OH TYR A 29 -1.635 8.666 -3.615 1.00 1.08 O ATOM 0 H TYR A 29 -1.612 3.015 -1.243 1.00 0.39 H new ATOM 0 HA TYR A 29 0.243 1.463 -2.848 1.00 0.44 H new ATOM 0 HB2 TYR A 29 0.446 3.015 -4.648 1.00 0.54 H new ATOM 0 HB3 TYR A 29 -1.259 2.630 -4.523 1.00 0.54 H new ATOM 0 HD1 TYR A 29 -2.547 4.333 -2.771 1.00 0.77 H new ATOM 0 HD2 TYR A 29 0.946 5.249 -5.032 1.00 0.85 H new ATOM 0 HE1 TYR A 29 -3.060 6.725 -2.593 1.00 0.90 H new ATOM 0 HE2 TYR A 29 0.429 7.642 -4.860 1.00 0.98 H new ATOM 0 HH TYR A 29 -0.947 9.185 -4.082 1.00 1.08 H new ATOM 431 N CYS A 30 2.091 3.082 -2.099 1.00 0.40 N ATOM 432 CA CYS A 30 3.125 3.835 -1.395 1.00 0.40 C ATOM 433 C CYS A 30 3.039 5.311 -1.759 1.00 0.43 C ATOM 434 O CYS A 30 3.185 5.679 -2.924 1.00 0.55 O ATOM 435 CB CYS A 30 4.514 3.299 -1.742 1.00 0.52 C ATOM 436 SG CYS A 30 4.672 1.499 -1.556 1.00 1.10 S ATOM 0 H CYS A 30 2.447 2.411 -2.780 1.00 0.40 H new ATOM 0 HA CYS A 30 2.962 3.719 -0.324 1.00 0.40 H new ATOM 0 HB2 CYS A 30 4.752 3.571 -2.770 1.00 0.52 H new ATOM 0 HB3 CYS A 30 5.251 3.787 -1.105 1.00 0.52 H new ATOM 441 N ALA A 31 2.774 6.148 -0.769 1.00 0.44 N ATOM 442 CA ALA A 31 2.649 7.577 -1.004 1.00 0.60 C ATOM 443 C ALA A 31 3.401 8.383 0.048 1.00 0.80 C ATOM 444 O ALA A 31 4.467 8.935 -0.229 1.00 1.49 O ATOM 445 CB ALA A 31 1.183 7.976 -1.031 1.00 0.62 C ATOM 0 H ALA A 31 2.642 5.864 0.202 1.00 0.44 H new ATOM 0 HA ALA A 31 3.096 7.799 -1.973 1.00 0.60 H new ATOM 0 HB1 ALA A 31 1.101 9.048 -1.208 1.00 0.62 H new ATOM 0 HB2 ALA A 31 0.674 7.437 -1.830 1.00 0.62 H new ATOM 0 HB3 ALA A 31 0.721 7.729 -0.075 1.00 0.62 H new ATOM 451 N LYS A 32 2.848 8.436 1.256 1.00 0.79 N ATOM 452 CA LYS A 32 3.439 9.204 2.340 1.00 0.93 C ATOM 453 C LYS A 32 4.831 8.679 2.671 1.00 1.00 C ATOM 454 O LYS A 32 4.985 7.542 3.123 1.00 1.29 O ATOM 455 CB LYS A 32 2.547 9.156 3.587 1.00 1.00 C ATOM 456 CG LYS A 32 1.113 9.603 3.338 1.00 1.15 C ATOM 457 CD LYS A 32 1.027 11.066 2.920 1.00 1.55 C ATOM 458 CE LYS A 32 1.370 12.010 4.065 1.00 1.93 C ATOM 459 NZ LYS A 32 0.408 11.893 5.196 1.00 2.35 N ATOM 0 H LYS A 32 1.986 7.952 1.507 1.00 0.79 H new ATOM 0 HA LYS A 32 3.525 10.240 2.014 1.00 0.93 H new ATOM 0 HB2 LYS A 32 2.537 8.138 3.976 1.00 1.00 H new ATOM 0 HB3 LYS A 32 2.985 9.788 4.360 1.00 1.00 H new ATOM 0 HG2 LYS A 32 0.670 8.979 2.562 1.00 1.15 H new ATOM 0 HG3 LYS A 32 0.525 9.451 4.243 1.00 1.15 H new ATOM 0 HD2 LYS A 32 1.707 11.245 2.087 1.00 1.55 H new ATOM 0 HD3 LYS A 32 0.020 11.282 2.562 1.00 1.55 H new ATOM 0 HE2 LYS A 32 2.377 11.794 4.423 1.00 1.93 H new ATOM 0 HE3 LYS A 32 1.375 13.037 3.699 1.00 1.93 H new ATOM 0 HZ1 LYS A 32 0.506 12.718 5.822 1.00 2.35 H new ATOM 0 HZ2 LYS A 32 -0.562 11.854 4.824 1.00 2.35 H new ATOM 0 HZ3 LYS A 32 0.608 11.025 5.733 1.00 2.35 H new ATOM 473 N GLY A 33 5.844 9.490 2.393 1.00 1.08 N ATOM 474 CA GLY A 33 7.217 9.100 2.665 1.00 1.17 C ATOM 475 C GLY A 33 7.738 8.067 1.679 1.00 1.02 C ATOM 476 O GLY A 33 8.931 7.758 1.662 1.00 1.14 O ATOM 0 H GLY A 33 5.739 10.417 1.981 1.00 1.08 H new ATOM 0 HA2 GLY A 33 7.855 9.983 2.631 1.00 1.17 H new ATOM 0 HA3 GLY A 33 7.283 8.698 3.676 1.00 1.17 H new ATOM 480 N GLY A 34 6.843 7.541 0.849 1.00 0.87 N ATOM 481 CA GLY A 34 7.211 6.512 -0.106 1.00 0.80 C ATOM 482 C GLY A 34 7.278 5.131 0.521 1.00 0.63 C ATOM 483 O GLY A 34 7.674 4.167 -0.133 1.00 0.76 O ATOM 0 H GLY A 34 5.860 7.812 0.821 1.00 0.87 H new ATOM 0 HA2 GLY A 34 6.487 6.502 -0.921 1.00 0.80 H new ATOM 0 HA3 GLY A 34 8.179 6.756 -0.543 1.00 0.80 H new ATOM 487 N PHE A 35 6.903 5.037 1.793 1.00 0.52 N ATOM 488 CA PHE A 35 6.947 3.765 2.511 1.00 0.45 C ATOM 489 C PHE A 35 5.580 3.403 3.089 1.00 0.45 C ATOM 490 O PHE A 35 5.382 2.299 3.601 1.00 0.65 O ATOM 491 CB PHE A 35 7.984 3.823 3.643 1.00 0.53 C ATOM 492 CG PHE A 35 9.416 3.760 3.182 1.00 0.63 C ATOM 493 CD1 PHE A 35 9.989 4.814 2.488 1.00 0.75 C ATOM 494 CD2 PHE A 35 10.192 2.643 3.452 1.00 0.78 C ATOM 495 CE1 PHE A 35 11.305 4.755 2.071 1.00 0.91 C ATOM 496 CE2 PHE A 35 11.509 2.579 3.036 1.00 0.94 C ATOM 497 CZ PHE A 35 12.065 3.636 2.343 1.00 0.98 C ATOM 0 H PHE A 35 6.566 5.824 2.348 1.00 0.52 H new ATOM 0 HA PHE A 35 7.234 2.995 1.795 1.00 0.45 H new ATOM 0 HB2 PHE A 35 7.837 4.745 4.206 1.00 0.53 H new ATOM 0 HB3 PHE A 35 7.800 2.997 4.330 1.00 0.53 H new ATOM 0 HD1 PHE A 35 9.400 5.692 2.270 1.00 0.75 H new ATOM 0 HD2 PHE A 35 9.763 1.813 3.994 1.00 0.78 H new ATOM 0 HE1 PHE A 35 11.739 5.585 1.532 1.00 0.91 H new ATOM 0 HE2 PHE A 35 12.102 1.703 3.253 1.00 0.94 H new ATOM 0 HZ PHE A 35 13.093 3.587 2.015 1.00 0.98 H new ATOM 507 N VAL A 36 4.641 4.335 3.011 1.00 0.41 N ATOM 508 CA VAL A 36 3.314 4.123 3.569 1.00 0.49 C ATOM 509 C VAL A 36 2.295 3.822 2.480 1.00 0.47 C ATOM 510 O VAL A 36 2.113 4.619 1.554 1.00 0.51 O ATOM 511 CB VAL A 36 2.840 5.353 4.372 1.00 0.62 C ATOM 512 CG1 VAL A 36 1.395 5.191 4.824 1.00 0.72 C ATOM 513 CG2 VAL A 36 3.745 5.589 5.568 1.00 0.73 C ATOM 0 H VAL A 36 4.773 5.244 2.567 1.00 0.41 H new ATOM 0 HA VAL A 36 3.389 3.264 4.236 1.00 0.49 H new ATOM 0 HB VAL A 36 2.893 6.222 3.716 1.00 0.62 H new ATOM 0 HG11 VAL A 36 1.089 6.073 5.387 1.00 0.72 H new ATOM 0 HG12 VAL A 36 0.752 5.076 3.952 1.00 0.72 H new ATOM 0 HG13 VAL A 36 1.309 4.308 5.457 1.00 0.72 H new ATOM 0 HG21 VAL A 36 3.396 6.460 6.122 1.00 0.73 H new ATOM 0 HG22 VAL A 36 3.725 4.714 6.217 1.00 0.73 H new ATOM 0 HG23 VAL A 36 4.765 5.763 5.224 1.00 0.73 H new ATOM 523 N CYS A 37 1.650 2.665 2.585 1.00 0.51 N ATOM 524 CA CYS A 37 0.545 2.317 1.719 1.00 0.56 C ATOM 525 C CYS A 37 -0.664 3.188 2.045 1.00 0.48 C ATOM 526 O CYS A 37 -1.419 2.885 2.969 1.00 0.62 O ATOM 527 CB CYS A 37 0.171 0.848 1.916 1.00 0.70 C ATOM 528 SG CYS A 37 1.549 -0.337 1.754 1.00 1.48 S ATOM 0 H CYS A 37 1.883 1.949 3.273 1.00 0.51 H new ATOM 0 HA CYS A 37 0.845 2.481 0.684 1.00 0.56 H new ATOM 0 HB2 CYS A 37 -0.271 0.732 2.906 1.00 0.70 H new ATOM 0 HB3 CYS A 37 -0.599 0.586 1.190 1.00 0.70 H new ATOM 533 N LYS A 38 -0.835 4.279 1.310 1.00 0.40 N ATOM 534 CA LYS A 38 -1.983 5.148 1.510 1.00 0.39 C ATOM 535 C LYS A 38 -3.227 4.481 0.963 1.00 0.35 C ATOM 536 O LYS A 38 -3.196 3.881 -0.110 1.00 0.47 O ATOM 537 CB LYS A 38 -1.799 6.500 0.819 1.00 0.53 C ATOM 538 CG LYS A 38 -2.951 7.462 1.079 1.00 0.73 C ATOM 539 CD LYS A 38 -3.170 8.420 -0.079 1.00 1.16 C ATOM 540 CE LYS A 38 -2.012 9.386 -0.255 1.00 1.28 C ATOM 541 NZ LYS A 38 -2.184 10.239 -1.460 1.00 1.56 N ATOM 0 H LYS A 38 -0.196 4.581 0.574 1.00 0.40 H new ATOM 0 HA LYS A 38 -2.082 5.322 2.581 1.00 0.39 H new ATOM 0 HB2 LYS A 38 -0.869 6.954 1.162 1.00 0.53 H new ATOM 0 HB3 LYS A 38 -1.699 6.343 -0.255 1.00 0.53 H new ATOM 0 HG2 LYS A 38 -3.864 6.894 1.256 1.00 0.73 H new ATOM 0 HG3 LYS A 38 -2.749 8.031 1.986 1.00 0.73 H new ATOM 0 HD2 LYS A 38 -3.308 7.850 -0.998 1.00 1.16 H new ATOM 0 HD3 LYS A 38 -4.088 8.983 0.087 1.00 1.16 H new ATOM 0 HE2 LYS A 38 -1.928 10.018 0.629 1.00 1.28 H new ATOM 0 HE3 LYS A 38 -1.080 8.826 -0.336 1.00 1.28 H new ATOM 0 HZ1 LYS A 38 -1.502 11.024 -1.430 1.00 1.56 H new ATOM 0 HZ2 LYS A 38 -2.019 9.670 -2.315 1.00 1.56 H new ATOM 0 HZ3 LYS A 38 -3.151 10.621 -1.480 1.00 1.56 H new ATOM 555 N CYS A 39 -4.313 4.600 1.694 1.00 0.28 N ATOM 556 CA CYS A 39 -5.570 4.000 1.290 1.00 0.29 C ATOM 557 C CYS A 39 -6.470 5.051 0.660 1.00 0.40 C ATOM 558 O CYS A 39 -6.615 6.157 1.189 1.00 0.59 O ATOM 559 CB CYS A 39 -6.268 3.362 2.491 1.00 0.39 C ATOM 560 SG CYS A 39 -5.259 2.130 3.384 1.00 0.54 S ATOM 0 H CYS A 39 -4.353 5.109 2.577 1.00 0.28 H new ATOM 0 HA CYS A 39 -5.364 3.222 0.555 1.00 0.29 H new ATOM 0 HB2 CYS A 39 -6.558 4.149 3.187 1.00 0.39 H new ATOM 0 HB3 CYS A 39 -7.186 2.883 2.150 1.00 0.39 H new ATOM 565 N TYR A 40 -7.066 4.709 -0.469 1.00 0.39 N ATOM 566 CA TYR A 40 -7.946 5.622 -1.178 1.00 0.55 C ATOM 567 C TYR A 40 -9.317 4.987 -1.378 1.00 0.98 C ATOM 568 O TYR A 40 -9.373 3.788 -1.715 1.00 1.72 O ATOM 569 CB TYR A 40 -7.332 6.048 -2.523 1.00 0.63 C ATOM 570 CG TYR A 40 -6.819 4.907 -3.377 1.00 0.60 C ATOM 571 CD1 TYR A 40 -5.470 4.584 -3.400 1.00 0.68 C ATOM 572 CD2 TYR A 40 -7.686 4.150 -4.155 1.00 0.75 C ATOM 573 CE1 TYR A 40 -5.000 3.545 -4.173 1.00 0.74 C ATOM 574 CE2 TYR A 40 -7.221 3.106 -4.932 1.00 0.84 C ATOM 575 CZ TYR A 40 -5.881 2.819 -4.955 1.00 0.77 C ATOM 576 OH TYR A 40 -5.405 1.772 -5.712 1.00 0.92 O ATOM 577 OXT TYR A 40 -10.334 5.689 -1.187 1.00 1.48 O ATOM 0 H TYR A 40 -6.955 3.799 -0.917 1.00 0.39 H new ATOM 0 HA TYR A 40 -8.069 6.520 -0.573 1.00 0.55 H new ATOM 0 HB2 TYR A 40 -8.082 6.599 -3.090 1.00 0.63 H new ATOM 0 HB3 TYR A 40 -6.509 6.736 -2.329 1.00 0.63 H new ATOM 0 HD1 TYR A 40 -4.777 5.157 -2.802 1.00 0.68 H new ATOM 0 HD2 TYR A 40 -8.741 4.381 -4.153 1.00 0.75 H new ATOM 0 HE1 TYR A 40 -3.949 3.298 -4.169 1.00 0.74 H new ATOM 0 HE2 TYR A 40 -7.911 2.518 -5.519 1.00 0.84 H new ATOM 0 HH TYR A 40 -6.146 1.361 -6.205 1.00 0.92 H new