USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 276 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 5 ASN : amide:sc=-0.00455 K(o=-1.9,f=-2.7) USER MOD Set 1.2: A 9 GLN :FLIP amide:sc= -1.94! C(o=-2.6!,f=-1.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -1.4 K(o=-1.4,f=-2.1!) USER MOD Single : A 17 ASN : amide:sc= 1.11 K(o=1.1,f=-0.02) USER MOD Single : A 18 HIS : no HD1:sc= -1.71! X(o=-1.7!,f=-1.4) USER MOD Single : A 20 LYS NZ :NH3+ 132:sc= 0.0419 (180deg=-0.0694) USER MOD Single : A 21 SER OG : rot -32:sc= 0.246 USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000513) 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 29 TYR OH : rot 165:sc= -0.0655 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -164:sc= -0.0273 (180deg=-0.306) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.613 -3.933 5.064 1.00 0.58 N ATOM 11 CA PHE A 2 1.410 -4.487 4.424 1.00 0.59 C ATOM 12 C PHE A 2 1.664 -4.963 2.999 1.00 0.60 C ATOM 13 O PHE A 2 0.731 -5.069 2.201 1.00 0.84 O ATOM 14 CB PHE A 2 0.266 -3.469 4.410 1.00 0.66 C ATOM 15 CG PHE A 2 -0.139 -2.997 5.767 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.048 -1.658 6.092 1.00 0.78 C ATOM 17 CD2 PHE A 2 -0.586 -3.890 6.720 1.00 0.89 C ATOM 18 CE1 PHE A 2 -0.400 -1.214 7.349 1.00 0.91 C ATOM 19 CE2 PHE A 2 -0.944 -3.454 7.979 1.00 1.01 C ATOM 20 CZ PHE A 2 -0.928 -2.124 8.277 1.00 0.99 C ATOM 0 HA PHE A 2 1.129 -5.350 5.027 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.565 -2.609 3.811 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.598 -3.915 3.918 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.302 -0.951 5.354 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -0.656 -4.940 6.478 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -0.270 -0.176 7.617 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -1.238 -4.170 8.732 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.319 -1.773 9.221 1.00 0.99 H new ATOM 30 N GLY A 3 2.906 -5.275 2.689 1.00 0.67 N ATOM 31 CA GLY A 3 3.239 -5.691 1.346 1.00 0.77 C ATOM 32 C GLY A 3 4.373 -4.899 0.737 1.00 0.66 C ATOM 33 O GLY A 3 5.350 -5.483 0.268 1.00 0.89 O ATOM 0 H GLY A 3 3.691 -5.249 3.340 1.00 0.67 H new ATOM 0 HA2 GLY A 3 3.508 -6.747 1.357 1.00 0.77 H new ATOM 0 HA3 GLY A 3 2.357 -5.593 0.714 1.00 0.77 H new ATOM 37 N CYS A 4 4.248 -3.574 0.725 1.00 0.59 N ATOM 38 CA CYS A 4 5.285 -2.722 0.183 1.00 0.61 C ATOM 39 C CYS A 4 6.604 -2.960 0.917 1.00 0.69 C ATOM 40 O CYS A 4 7.618 -3.243 0.286 1.00 1.67 O ATOM 41 CB CYS A 4 4.865 -1.256 0.278 1.00 0.67 C ATOM 42 SG CYS A 4 3.552 -0.752 -0.887 1.00 1.06 S ATOM 0 H CYS A 4 3.436 -3.074 1.086 1.00 0.59 H new ATOM 0 HA CYS A 4 5.432 -2.969 -0.869 1.00 0.61 H new ATOM 0 HB2 CYS A 4 4.525 -1.056 1.294 1.00 0.67 H new ATOM 0 HB3 CYS A 4 5.741 -0.631 0.107 1.00 0.67 H new ATOM 47 N ASN A 5 6.559 -2.887 2.250 1.00 0.79 N ATOM 48 CA ASN A 5 7.721 -3.166 3.106 1.00 0.74 C ATOM 49 C ASN A 5 9.007 -2.533 2.588 1.00 0.83 C ATOM 50 O ASN A 5 10.040 -3.195 2.485 1.00 1.36 O ATOM 51 CB ASN A 5 7.898 -4.672 3.248 1.00 0.79 C ATOM 52 CG ASN A 5 6.835 -5.298 4.110 1.00 0.85 C ATOM 53 OD1 ASN A 5 6.389 -4.721 5.100 1.00 1.68 O ATOM 54 ND2 ASN A 5 6.411 -6.470 3.714 1.00 1.09 N ATOM 0 H ASN A 5 5.718 -2.633 2.768 1.00 0.79 H new ATOM 0 HA ASN A 5 7.522 -2.716 4.079 1.00 0.74 H new ATOM 0 HB2 ASN A 5 7.878 -5.132 2.260 1.00 0.79 H new ATOM 0 HB3 ASN A 5 8.878 -4.881 3.676 1.00 0.79 H new ATOM 0 HD21 ASN A 5 5.676 -6.949 4.234 1.00 1.09 H new ATOM 0 HD22 ASN A 5 6.815 -6.905 2.885 1.00 1.09 H new ATOM 61 N GLY A 6 8.935 -1.255 2.261 1.00 0.55 N ATOM 62 CA GLY A 6 10.108 -0.535 1.816 1.00 0.55 C ATOM 63 C GLY A 6 10.477 -0.821 0.369 1.00 0.44 C ATOM 64 O GLY A 6 9.862 -1.665 -0.285 1.00 0.50 O ATOM 0 H GLY A 6 8.080 -0.699 2.296 1.00 0.55 H new ATOM 0 HA2 GLY A 6 9.936 0.535 1.935 1.00 0.55 H new ATOM 0 HA3 GLY A 6 10.950 -0.796 2.457 1.00 0.55 H new ATOM 68 N PRO A 7 11.491 -0.112 -0.148 1.00 0.44 N ATOM 69 CA PRO A 7 11.979 -0.255 -1.530 1.00 0.51 C ATOM 70 C PRO A 7 12.319 -1.695 -1.916 1.00 0.58 C ATOM 71 O PRO A 7 12.198 -2.078 -3.080 1.00 0.72 O ATOM 72 CB PRO A 7 13.269 0.569 -1.552 1.00 0.58 C ATOM 73 CG PRO A 7 13.533 1.000 -0.146 1.00 0.61 C ATOM 74 CD PRO A 7 12.230 0.924 0.584 1.00 0.55 C ATOM 0 HA PRO A 7 11.211 0.066 -2.233 1.00 0.51 H new ATOM 0 HB2 PRO A 7 14.099 -0.024 -1.937 1.00 0.58 H new ATOM 0 HB3 PRO A 7 13.164 1.433 -2.208 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.276 0.355 0.322 1.00 0.61 H new ATOM 0 HG3 PRO A 7 13.931 2.015 -0.121 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.371 0.654 1.631 1.00 0.55 H new ATOM 0 HD3 PRO A 7 11.705 1.879 0.569 1.00 0.55 H new ATOM 82 N TRP A 8 12.752 -2.463 -0.922 1.00 0.64 N ATOM 83 CA TRP A 8 13.206 -3.845 -1.092 1.00 0.82 C ATOM 84 C TRP A 8 12.228 -4.635 -1.947 1.00 0.73 C ATOM 85 O TRP A 8 12.620 -5.421 -2.808 1.00 0.87 O ATOM 86 CB TRP A 8 13.321 -4.535 0.275 1.00 1.03 C ATOM 87 CG TRP A 8 13.749 -3.633 1.397 1.00 1.12 C ATOM 88 CD1 TRP A 8 13.047 -2.583 1.909 1.00 1.06 C ATOM 89 CD2 TRP A 8 14.951 -3.722 2.165 1.00 1.57 C ATOM 90 NE1 TRP A 8 13.747 -1.997 2.931 1.00 1.38 N ATOM 91 CE2 TRP A 8 14.918 -2.681 3.112 1.00 1.71 C ATOM 92 CE3 TRP A 8 16.056 -4.576 2.144 1.00 1.99 C ATOM 93 CZ2 TRP A 8 15.947 -2.471 4.026 1.00 2.22 C ATOM 94 CZ3 TRP A 8 17.075 -4.367 3.051 1.00 2.50 C ATOM 95 CH2 TRP A 8 17.015 -3.323 3.981 1.00 2.60 C ATOM 0 H TRP A 8 12.799 -2.139 0.044 1.00 0.64 H new ATOM 0 HA TRP A 8 14.178 -3.817 -1.584 1.00 0.82 H new ATOM 0 HB2 TRP A 8 12.356 -4.975 0.528 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.034 -5.356 0.194 1.00 1.03 H new ATOM 0 HD1 TRP A 8 12.078 -2.259 1.559 1.00 1.06 H new ATOM 0 HE1 TRP A 8 13.445 -1.184 3.468 1.00 1.38 H new ATOM 0 HE3 TRP A 8 16.112 -5.385 1.431 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 15.903 -1.665 4.744 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 17.934 -5.021 3.043 1.00 2.50 H new ATOM 0 HH2 TRP A 8 17.829 -3.188 4.677 1.00 2.60 H new ATOM 106 N GLN A 9 10.951 -4.418 -1.692 1.00 0.64 N ATOM 107 CA GLN A 9 9.901 -5.117 -2.409 1.00 0.79 C ATOM 108 C GLN A 9 8.991 -4.123 -3.108 1.00 0.82 C ATOM 109 O GLN A 9 8.849 -4.168 -4.331 1.00 1.45 O ATOM 110 CB GLN A 9 9.097 -6.003 -1.455 1.00 1.02 C ATOM 111 CG GLN A 9 9.486 -5.854 0.009 1.00 0.92 C ATOM 112 CD GLN A 9 8.814 -6.882 0.891 1.00 1.36 C ATOM 113 OE1 GLN A 9 7.618 -7.298 0.515 1.00 1.86 O flip ATOM 114 NE2 GLN A 9 9.363 -7.296 1.910 1.00 2.02 N flip ATOM 0 H GLN A 9 10.615 -3.759 -0.990 1.00 0.64 H new ATOM 0 HA GLN A 9 10.361 -5.756 -3.163 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.038 -5.768 -1.564 1.00 1.02 H new ATOM 0 HB3 GLN A 9 9.225 -7.045 -1.749 1.00 1.02 H new ATOM 0 HG2 GLN A 9 10.568 -5.947 0.106 1.00 0.92 H new ATOM 0 HG3 GLN A 9 9.220 -4.854 0.353 1.00 0.92 H new ATOM 0 HE21 GLN A 9 10.288 -6.951 2.167 1.00 2.02 H new ATOM 0 HE22 GLN A 9 8.894 -7.985 2.498 1.00 2.02 H new ATOM 123 N GLU A 10 8.399 -3.218 -2.335 1.00 0.51 N ATOM 124 CA GLU A 10 7.527 -2.178 -2.871 1.00 0.50 C ATOM 125 C GLU A 10 6.383 -2.800 -3.675 1.00 0.52 C ATOM 126 O GLU A 10 6.143 -2.443 -4.831 1.00 0.85 O ATOM 127 CB GLU A 10 8.336 -1.209 -3.740 1.00 0.56 C ATOM 128 CG GLU A 10 7.895 0.237 -3.605 1.00 0.65 C ATOM 129 CD GLU A 10 8.568 1.148 -4.607 1.00 1.27 C ATOM 130 OE1 GLU A 10 9.667 1.662 -4.309 1.00 1.65 O ATOM 131 OE2 GLU A 10 8.000 1.354 -5.700 1.00 1.86 O ATOM 0 H GLU A 10 8.510 -3.185 -1.322 1.00 0.51 H new ATOM 0 HA GLU A 10 7.094 -1.620 -2.040 1.00 0.50 H new ATOM 0 HB2 GLU A 10 9.390 -1.286 -3.472 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.250 -1.511 -4.784 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.814 0.297 -3.734 1.00 0.65 H new ATOM 0 HG3 GLU A 10 8.115 0.587 -2.597 1.00 0.65 H new ATOM 138 N ASP A 11 5.701 -3.759 -3.056 1.00 0.55 N ATOM 139 CA ASP A 11 4.580 -4.439 -3.688 1.00 0.65 C ATOM 140 C ASP A 11 3.285 -3.681 -3.435 1.00 0.81 C ATOM 141 O ASP A 11 2.589 -3.926 -2.446 1.00 1.37 O ATOM 142 CB ASP A 11 4.454 -5.871 -3.165 1.00 0.69 C ATOM 143 CG ASP A 11 5.605 -6.758 -3.594 1.00 1.39 C ATOM 144 OD1 ASP A 11 5.802 -6.940 -4.813 1.00 2.14 O ATOM 145 OD2 ASP A 11 6.325 -7.277 -2.716 1.00 1.72 O ATOM 0 H ASP A 11 5.909 -4.083 -2.111 1.00 0.55 H new ATOM 0 HA ASP A 11 4.766 -4.472 -4.762 1.00 0.65 H new ATOM 0 HB2 ASP A 11 4.403 -5.852 -2.076 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.518 -6.301 -3.521 1.00 0.69 H new ATOM 150 N ASP A 12 2.968 -2.767 -4.342 1.00 0.69 N ATOM 151 CA ASP A 12 1.788 -1.924 -4.222 1.00 0.85 C ATOM 152 C ASP A 12 0.511 -2.749 -4.172 1.00 0.65 C ATOM 153 O ASP A 12 -0.394 -2.451 -3.397 1.00 0.75 O ATOM 154 CB ASP A 12 1.700 -0.959 -5.403 1.00 1.17 C ATOM 155 CG ASP A 12 2.753 0.127 -5.378 1.00 1.59 C ATOM 156 OD1 ASP A 12 2.464 1.224 -4.858 1.00 2.02 O ATOM 157 OD2 ASP A 12 3.863 -0.100 -5.908 1.00 2.01 O ATOM 0 H ASP A 12 3.521 -2.590 -5.180 1.00 0.69 H new ATOM 0 HA ASP A 12 1.886 -1.368 -3.289 1.00 0.85 H new ATOM 0 HB2 ASP A 12 1.794 -1.524 -6.331 1.00 1.17 H new ATOM 0 HB3 ASP A 12 0.713 -0.496 -5.411 1.00 1.17 H new ATOM 162 N LEU A 13 0.444 -3.791 -4.995 1.00 0.47 N ATOM 163 CA LEU A 13 -0.783 -4.563 -5.144 1.00 0.35 C ATOM 164 C LEU A 13 -1.168 -5.260 -3.847 1.00 0.27 C ATOM 165 O LEU A 13 -2.350 -5.443 -3.567 1.00 0.28 O ATOM 166 CB LEU A 13 -0.649 -5.592 -6.260 1.00 0.41 C ATOM 167 CG LEU A 13 -1.964 -6.257 -6.670 1.00 0.44 C ATOM 168 CD1 LEU A 13 -2.894 -5.247 -7.323 1.00 0.47 C ATOM 169 CD2 LEU A 13 -1.702 -7.428 -7.600 1.00 0.54 C ATOM 0 H LEU A 13 1.223 -4.119 -5.567 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.573 -3.858 -5.403 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.214 -5.107 -7.134 1.00 0.41 H new ATOM 0 HB3 LEU A 13 0.051 -6.365 -5.942 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.452 -6.637 -5.772 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -3.824 -5.739 -7.607 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.110 -4.443 -6.619 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -2.416 -4.833 -8.211 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -2.649 -7.889 -7.881 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.191 -7.074 -8.495 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.078 -8.163 -7.092 1.00 0.54 H new ATOM 181 N LYS A 14 -0.181 -5.648 -3.055 1.00 0.27 N ATOM 182 CA LYS A 14 -0.451 -6.255 -1.763 1.00 0.29 C ATOM 183 C LYS A 14 -1.167 -5.254 -0.868 1.00 0.29 C ATOM 184 O LYS A 14 -2.140 -5.586 -0.197 1.00 0.31 O ATOM 185 CB LYS A 14 0.836 -6.687 -1.092 1.00 0.36 C ATOM 186 CG LYS A 14 0.578 -7.468 0.177 1.00 0.98 C ATOM 187 CD LYS A 14 0.917 -8.927 -0.001 1.00 0.82 C ATOM 188 CE LYS A 14 2.407 -9.159 0.193 1.00 1.05 C ATOM 189 NZ LYS A 14 2.769 -10.598 0.148 1.00 1.82 N ATOM 0 H LYS A 14 0.809 -5.554 -3.283 1.00 0.27 H new ATOM 0 HA LYS A 14 -1.078 -7.132 -1.921 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.417 -7.298 -1.782 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.437 -5.808 -0.861 1.00 0.36 H new ATOM 0 HG2 LYS A 14 1.171 -7.051 0.991 1.00 0.98 H new ATOM 0 HG3 LYS A 14 -0.469 -7.368 0.462 1.00 0.98 H new ATOM 0 HD2 LYS A 14 0.354 -9.526 0.715 1.00 0.82 H new ATOM 0 HD3 LYS A 14 0.619 -9.256 -0.996 1.00 0.82 H new ATOM 0 HE2 LYS A 14 2.958 -8.625 -0.581 1.00 1.05 H new ATOM 0 HE3 LYS A 14 2.715 -8.740 1.151 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 3.795 -10.702 0.285 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 2.265 -11.106 0.902 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 2.501 -10.995 -0.775 1.00 1.82 H new ATOM 203 N CYS A 15 -0.687 -4.020 -0.878 1.00 0.32 N ATOM 204 CA CYS A 15 -1.297 -2.966 -0.102 1.00 0.35 C ATOM 205 C CYS A 15 -2.619 -2.538 -0.727 1.00 0.27 C ATOM 206 O CYS A 15 -3.552 -2.151 -0.023 1.00 0.28 O ATOM 207 CB CYS A 15 -0.323 -1.804 0.031 1.00 0.46 C ATOM 208 SG CYS A 15 1.074 -2.193 1.135 1.00 1.33 S ATOM 0 H CYS A 15 0.127 -3.729 -1.419 1.00 0.32 H new ATOM 0 HA CYS A 15 -1.524 -3.332 0.899 1.00 0.35 H new ATOM 0 HB2 CYS A 15 0.059 -1.539 -0.955 1.00 0.46 H new ATOM 0 HB3 CYS A 15 -0.853 -0.931 0.413 1.00 0.46 H new ATOM 213 N HIS A 16 -2.699 -2.632 -2.051 1.00 0.23 N ATOM 214 CA HIS A 16 -3.961 -2.477 -2.762 1.00 0.20 C ATOM 215 C HIS A 16 -4.965 -3.479 -2.204 1.00 0.20 C ATOM 216 O HIS A 16 -6.087 -3.124 -1.863 1.00 0.22 O ATOM 217 CB HIS A 16 -3.736 -2.698 -4.269 1.00 0.25 C ATOM 218 CG HIS A 16 -4.960 -2.567 -5.128 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.359 -1.380 -5.705 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.861 -3.493 -5.529 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.452 -1.586 -6.417 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.774 -2.859 -6.330 1.00 0.37 N ATOM 0 H HIS A 16 -1.898 -2.816 -2.655 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.354 -1.470 -2.624 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -2.990 -1.983 -4.617 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.315 -3.693 -4.414 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.861 -4.540 -5.266 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -6.991 -0.836 -6.977 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.573 -3.301 -6.785 1.00 0.37 H new ATOM 231 N ASN A 17 -4.522 -4.722 -2.086 1.00 0.21 N ATOM 232 CA ASN A 17 -5.324 -5.795 -1.503 1.00 0.25 C ATOM 233 C ASN A 17 -5.657 -5.507 -0.042 1.00 0.25 C ATOM 234 O ASN A 17 -6.797 -5.674 0.386 1.00 0.31 O ATOM 235 CB ASN A 17 -4.576 -7.129 -1.622 1.00 0.30 C ATOM 236 CG ASN A 17 -4.854 -7.843 -2.924 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.814 -8.603 -3.043 1.00 0.54 O ATOM 238 ND2 ASN A 17 -4.004 -7.613 -3.900 1.00 0.42 N ATOM 0 H ASN A 17 -3.595 -5.019 -2.391 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.262 -5.856 -2.054 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.505 -6.949 -1.534 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.860 -7.775 -0.791 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -4.126 -8.073 -4.802 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -3.222 -6.974 -3.755 1.00 0.42 H new ATOM 245 N HIS A 18 -4.657 -5.060 0.715 1.00 0.24 N ATOM 246 CA HIS A 18 -4.827 -4.774 2.133 1.00 0.27 C ATOM 247 C HIS A 18 -5.896 -3.710 2.365 1.00 0.24 C ATOM 248 O HIS A 18 -6.786 -3.893 3.190 1.00 0.32 O ATOM 249 CB HIS A 18 -3.487 -4.343 2.754 1.00 0.31 C ATOM 250 CG HIS A 18 -3.624 -3.579 4.036 1.00 0.35 C ATOM 251 ND1 HIS A 18 -4.033 -4.142 5.224 1.00 0.42 N ATOM 252 CD2 HIS A 18 -3.432 -2.267 4.288 1.00 0.36 C ATOM 253 CE1 HIS A 18 -4.092 -3.206 6.153 1.00 0.46 C ATOM 254 NE2 HIS A 18 -3.728 -2.058 5.611 1.00 0.43 N ATOM 0 H HIS A 18 -3.715 -4.888 0.364 1.00 0.24 H new ATOM 0 HA HIS A 18 -5.163 -5.688 2.622 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.881 -5.231 2.936 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.946 -3.729 2.034 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -3.106 -1.520 3.579 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -4.388 -3.354 7.181 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -3.676 -1.163 6.097 1.00 0.43 H new ATOM 263 N CYS A 19 -5.805 -2.605 1.641 1.00 0.17 N ATOM 264 CA CYS A 19 -6.746 -1.511 1.813 1.00 0.18 C ATOM 265 C CYS A 19 -8.157 -1.950 1.435 1.00 0.17 C ATOM 266 O CYS A 19 -9.120 -1.622 2.118 1.00 0.23 O ATOM 267 CB CYS A 19 -6.322 -0.302 0.979 1.00 0.21 C ATOM 268 SG CYS A 19 -4.661 0.334 1.392 1.00 0.43 S ATOM 0 H CYS A 19 -5.091 -2.443 0.931 1.00 0.17 H new ATOM 0 HA CYS A 19 -6.746 -1.223 2.864 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.344 -0.575 -0.076 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.051 0.496 1.117 1.00 0.21 H new ATOM 273 N LYS A 20 -8.267 -2.730 0.371 1.00 0.22 N ATOM 274 CA LYS A 20 -9.563 -3.204 -0.105 1.00 0.30 C ATOM 275 C LYS A 20 -10.150 -4.244 0.835 1.00 0.32 C ATOM 276 O LYS A 20 -11.357 -4.491 0.835 1.00 0.42 O ATOM 277 CB LYS A 20 -9.412 -3.763 -1.504 1.00 0.43 C ATOM 278 CG LYS A 20 -9.013 -2.690 -2.491 1.00 0.58 C ATOM 279 CD LYS A 20 -8.624 -3.274 -3.826 1.00 0.37 C ATOM 280 CE LYS A 20 -9.753 -4.060 -4.448 1.00 0.41 C ATOM 281 NZ LYS A 20 -10.910 -3.194 -4.802 1.00 0.98 N ATOM 0 H LYS A 20 -7.473 -3.051 -0.183 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.257 -2.363 -0.129 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.662 -4.553 -1.502 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -10.352 -4.217 -1.819 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -9.841 -1.994 -2.626 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -8.178 -2.117 -2.088 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -8.326 -2.471 -4.500 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -7.757 -3.922 -3.700 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -9.392 -4.565 -5.344 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -10.080 -4.835 -3.755 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.216 -3.404 -5.774 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -11.695 -3.377 -4.145 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -10.629 -2.195 -4.736 1.00 0.98 H new ATOM 295 N SER A 21 -9.285 -4.846 1.636 1.00 0.33 N ATOM 296 CA SER A 21 -9.713 -5.761 2.680 1.00 0.44 C ATOM 297 C SER A 21 -10.250 -4.973 3.876 1.00 0.40 C ATOM 298 O SER A 21 -10.834 -5.540 4.800 1.00 0.50 O ATOM 299 CB SER A 21 -8.547 -6.660 3.109 1.00 0.57 C ATOM 300 OG SER A 21 -8.944 -7.580 4.114 1.00 1.35 O ATOM 0 H SER A 21 -8.275 -4.715 1.581 1.00 0.33 H new ATOM 0 HA SER A 21 -10.511 -6.394 2.291 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.169 -7.205 2.244 1.00 0.57 H new ATOM 0 HB3 SER A 21 -7.728 -6.044 3.481 1.00 0.57 H new ATOM 0 HG SER A 21 -9.643 -7.176 4.670 1.00 1.35 H new ATOM 306 N ILE A 22 -10.045 -3.663 3.845 1.00 0.31 N ATOM 307 CA ILE A 22 -10.544 -2.780 4.883 1.00 0.32 C ATOM 308 C ILE A 22 -11.801 -2.064 4.406 1.00 0.32 C ATOM 309 O ILE A 22 -11.851 -1.589 3.271 1.00 0.36 O ATOM 310 CB ILE A 22 -9.497 -1.726 5.280 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.167 -2.382 5.636 1.00 0.36 C ATOM 312 CG2 ILE A 22 -9.993 -0.886 6.441 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.102 -1.391 6.041 1.00 0.41 C ATOM 0 H ILE A 22 -9.531 -3.188 3.103 1.00 0.31 H new ATOM 0 HA ILE A 22 -10.769 -3.398 5.753 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.339 -1.074 4.420 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.325 -3.089 6.451 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -7.812 -2.956 4.780 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.236 -0.147 6.705 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -10.913 -0.377 6.155 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.187 -1.530 7.299 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.182 -1.924 6.281 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -6.917 -0.699 5.219 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.437 -0.834 6.916 1.00 0.41 H new ATOM 325 N LYS A 23 -12.770 -1.965 5.318 1.00 0.36 N ATOM 326 CA LYS A 23 -14.119 -1.414 5.064 1.00 0.40 C ATOM 327 C LYS A 23 -14.462 -1.236 3.582 1.00 0.40 C ATOM 328 O LYS A 23 -14.885 -2.184 2.920 1.00 0.46 O ATOM 329 CB LYS A 23 -14.341 -0.095 5.818 1.00 0.44 C ATOM 330 CG LYS A 23 -13.077 0.705 6.087 1.00 0.47 C ATOM 331 CD LYS A 23 -13.388 2.089 6.634 1.00 0.64 C ATOM 332 CE LYS A 23 -14.143 2.036 7.955 1.00 1.04 C ATOM 333 NZ LYS A 23 -13.295 1.539 9.071 1.00 1.92 N ATOM 0 H LYS A 23 -12.643 -2.272 6.282 1.00 0.36 H new ATOM 0 HA LYS A 23 -14.802 -2.172 5.447 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.031 0.524 5.244 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -14.825 -0.314 6.770 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.451 0.166 6.798 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.504 0.799 5.165 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -12.457 2.639 6.773 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -13.979 2.641 5.903 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.514 3.032 8.199 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -15.014 1.389 7.847 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -13.847 1.537 9.952 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -12.975 0.572 8.860 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -12.468 2.160 9.182 1.00 1.92 H new ATOM 347 N GLY A 24 -14.266 -0.028 3.065 1.00 0.41 N ATOM 348 CA GLY A 24 -14.635 0.253 1.697 1.00 0.50 C ATOM 349 C GLY A 24 -13.546 0.961 0.932 1.00 0.39 C ATOM 350 O GLY A 24 -13.831 1.717 -0.001 1.00 0.43 O ATOM 0 H GLY A 24 -13.858 0.758 3.571 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -14.879 -0.682 1.192 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.537 0.865 1.687 1.00 0.50 H new ATOM 354 N TYR A 25 -12.298 0.741 1.323 1.00 0.31 N ATOM 355 CA TYR A 25 -11.180 1.346 0.610 1.00 0.28 C ATOM 356 C TYR A 25 -11.087 0.774 -0.800 1.00 0.30 C ATOM 357 O TYR A 25 -11.251 -0.427 -1.011 1.00 0.43 O ATOM 358 CB TYR A 25 -9.862 1.129 1.351 1.00 0.30 C ATOM 359 CG TYR A 25 -9.836 1.689 2.756 1.00 0.33 C ATOM 360 CD1 TYR A 25 -10.826 2.562 3.184 1.00 0.68 C ATOM 361 CD2 TYR A 25 -8.827 1.353 3.652 1.00 0.49 C ATOM 362 CE1 TYR A 25 -10.817 3.082 4.461 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.809 1.871 4.931 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.768 2.704 5.343 1.00 0.46 C ATOM 365 OH TYR A 25 -9.797 3.248 6.607 1.00 0.54 O ATOM 0 H TYR A 25 -12.036 0.157 2.117 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.361 2.419 0.553 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -9.656 0.060 1.395 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.056 1.585 0.776 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -11.618 2.839 2.504 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.045 0.676 3.342 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.591 3.762 4.785 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -8.011 1.600 5.606 1.00 0.53 H new ATOM 0 HH TYR A 25 -9.032 2.918 7.123 1.00 0.54 H new ATOM 375 N LYS A 26 -10.821 1.649 -1.753 1.00 0.24 N ATOM 376 CA LYS A 26 -10.849 1.305 -3.165 1.00 0.28 C ATOM 377 C LYS A 26 -9.525 0.702 -3.609 1.00 0.25 C ATOM 378 O LYS A 26 -9.493 -0.232 -4.408 1.00 0.29 O ATOM 379 CB LYS A 26 -11.150 2.561 -3.980 1.00 0.34 C ATOM 380 CG LYS A 26 -11.091 2.356 -5.485 1.00 0.45 C ATOM 381 CD LYS A 26 -11.649 3.560 -6.232 1.00 0.69 C ATOM 382 CE LYS A 26 -10.927 4.844 -5.850 1.00 1.03 C ATOM 383 NZ LYS A 26 -11.506 6.035 -6.521 1.00 1.74 N ATOM 0 H LYS A 26 -10.578 2.623 -1.570 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.628 0.560 -3.329 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -12.142 2.925 -3.713 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.439 3.340 -3.702 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -10.059 2.183 -5.790 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.657 1.464 -5.755 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.557 3.397 -7.306 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -12.712 3.662 -6.015 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -10.976 4.978 -4.769 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -9.873 4.758 -6.113 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -10.983 6.886 -6.231 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -11.436 5.921 -7.552 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -12.505 6.134 -6.250 1.00 1.74 H new ATOM 397 N GLY A 27 -8.433 1.245 -3.101 1.00 0.23 N ATOM 398 CA GLY A 27 -7.132 0.738 -3.466 1.00 0.25 C ATOM 399 C GLY A 27 -6.067 1.107 -2.459 1.00 0.22 C ATOM 400 O GLY A 27 -6.349 1.799 -1.478 1.00 0.23 O ATOM 0 H GLY A 27 -8.424 2.025 -2.444 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.181 -0.347 -3.558 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -6.854 1.129 -4.445 1.00 0.25 H new ATOM 404 N GLY A 28 -4.848 0.647 -2.704 1.00 0.22 N ATOM 405 CA GLY A 28 -3.737 0.951 -1.825 1.00 0.23 C ATOM 406 C GLY A 28 -2.418 0.904 -2.564 1.00 0.26 C ATOM 407 O GLY A 28 -2.271 0.141 -3.519 1.00 0.35 O ATOM 0 H GLY A 28 -4.607 0.063 -3.505 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -3.876 1.940 -1.389 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.719 0.239 -1.000 1.00 0.23 H new ATOM 411 N TYR A 29 -1.464 1.716 -2.138 1.00 0.30 N ATOM 412 CA TYR A 29 -0.185 1.813 -2.829 1.00 0.34 C ATOM 413 C TYR A 29 0.897 2.312 -1.882 1.00 0.31 C ATOM 414 O TYR A 29 0.597 2.918 -0.849 1.00 0.33 O ATOM 415 CB TYR A 29 -0.310 2.765 -4.026 1.00 0.39 C ATOM 416 CG TYR A 29 -0.656 4.194 -3.651 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.272 5.218 -3.795 1.00 0.75 C ATOM 418 CD2 TYR A 29 -1.913 4.517 -3.157 1.00 0.42 C ATOM 419 CE1 TYR A 29 -0.043 6.519 -3.456 1.00 0.89 C ATOM 420 CE2 TYR A 29 -2.234 5.813 -2.814 1.00 0.47 C ATOM 421 CZ TYR A 29 -1.298 6.811 -2.966 1.00 0.69 C ATOM 422 OH TYR A 29 -1.621 8.107 -2.633 1.00 0.83 O ATOM 0 H TYR A 29 -1.549 2.317 -1.318 1.00 0.30 H new ATOM 0 HA TYR A 29 0.094 0.821 -3.185 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.631 2.763 -4.577 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.076 2.383 -4.701 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.256 4.993 -4.178 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.653 3.739 -3.039 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.690 7.303 -3.574 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -3.216 6.044 -2.428 1.00 0.47 H new ATOM 0 HH TYR A 29 -2.593 8.187 -2.536 1.00 0.83 H new ATOM 432 N CYS A 30 2.150 2.063 -2.236 1.00 0.32 N ATOM 433 CA CYS A 30 3.270 2.562 -1.457 1.00 0.31 C ATOM 434 C CYS A 30 3.323 4.079 -1.604 1.00 0.28 C ATOM 435 O CYS A 30 3.533 4.590 -2.705 1.00 0.37 O ATOM 436 CB CYS A 30 4.593 1.957 -1.940 1.00 0.40 C ATOM 437 SG CYS A 30 4.539 0.184 -2.395 1.00 0.58 S ATOM 0 H CYS A 30 2.414 1.519 -3.057 1.00 0.32 H new ATOM 0 HA CYS A 30 3.130 2.280 -0.414 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.936 2.524 -2.805 1.00 0.40 H new ATOM 0 HB3 CYS A 30 5.339 2.089 -1.156 1.00 0.40 H new ATOM 442 N ALA A 31 3.119 4.807 -0.513 1.00 0.28 N ATOM 443 CA ALA A 31 3.001 6.252 -0.604 1.00 0.31 C ATOM 444 C ALA A 31 4.355 6.936 -0.506 1.00 0.33 C ATOM 445 O ALA A 31 4.640 7.870 -1.249 1.00 0.42 O ATOM 446 CB ALA A 31 2.062 6.769 0.470 1.00 0.34 C ATOM 0 H ALA A 31 3.033 4.426 0.429 1.00 0.28 H new ATOM 0 HA ALA A 31 2.587 6.491 -1.583 1.00 0.31 H new ATOM 0 HB1 ALA A 31 1.982 7.853 0.392 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.077 6.322 0.338 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.452 6.504 1.453 1.00 0.34 H new ATOM 452 N LYS A 32 5.191 6.467 0.407 1.00 0.34 N ATOM 453 CA LYS A 32 6.477 7.103 0.650 1.00 0.41 C ATOM 454 C LYS A 32 7.602 6.080 0.719 1.00 0.48 C ATOM 455 O LYS A 32 8.106 5.766 1.797 1.00 0.64 O ATOM 456 CB LYS A 32 6.436 7.922 1.933 1.00 0.59 C ATOM 457 CG LYS A 32 5.430 9.055 1.878 1.00 0.92 C ATOM 458 CD LYS A 32 5.776 10.138 2.870 1.00 1.32 C ATOM 459 CE LYS A 32 5.643 9.655 4.306 1.00 2.16 C ATOM 460 NZ LYS A 32 5.858 10.752 5.288 1.00 2.82 N ATOM 0 H LYS A 32 5.004 5.651 0.990 1.00 0.34 H new ATOM 0 HA LYS A 32 6.677 7.768 -0.190 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.192 7.266 2.769 1.00 0.59 H new ATOM 0 HB3 LYS A 32 7.427 8.332 2.128 1.00 0.59 H new ATOM 0 HG2 LYS A 32 5.404 9.474 0.872 1.00 0.92 H new ATOM 0 HG3 LYS A 32 4.432 8.670 2.089 1.00 0.92 H new ATOM 0 HD2 LYS A 32 6.796 10.479 2.695 1.00 1.32 H new ATOM 0 HD3 LYS A 32 5.122 10.996 2.714 1.00 1.32 H new ATOM 0 HE2 LYS A 32 4.652 9.226 4.453 1.00 2.16 H new ATOM 0 HE3 LYS A 32 6.365 8.859 4.489 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 5.758 10.378 6.253 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 6.813 11.145 5.166 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 5.153 11.501 5.132 1.00 2.82 H new ATOM 474 N GLY A 33 7.971 5.538 -0.430 1.00 0.61 N ATOM 475 CA GLY A 33 9.149 4.697 -0.511 1.00 0.86 C ATOM 476 C GLY A 33 8.918 3.304 0.028 1.00 0.91 C ATOM 477 O GLY A 33 9.792 2.729 0.664 1.00 1.69 O ATOM 0 H GLY A 33 7.475 5.665 -1.312 1.00 0.61 H new ATOM 0 HA2 GLY A 33 9.470 4.630 -1.551 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.962 5.165 0.044 1.00 0.86 H new ATOM 481 N GLY A 34 7.728 2.769 -0.202 1.00 0.50 N ATOM 482 CA GLY A 34 7.438 1.409 0.217 1.00 0.52 C ATOM 483 C GLY A 34 7.094 1.294 1.692 1.00 0.55 C ATOM 484 O GLY A 34 6.593 0.264 2.136 1.00 0.89 O ATOM 0 H GLY A 34 6.959 3.249 -0.670 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.607 1.024 -0.374 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.301 0.778 0.002 1.00 0.52 H new ATOM 488 N PHE A 35 7.380 2.333 2.457 1.00 0.52 N ATOM 489 CA PHE A 35 7.114 2.320 3.889 1.00 0.61 C ATOM 490 C PHE A 35 5.614 2.350 4.169 1.00 0.63 C ATOM 491 O PHE A 35 5.040 1.372 4.648 1.00 1.09 O ATOM 492 CB PHE A 35 7.804 3.506 4.566 1.00 0.65 C ATOM 493 CG PHE A 35 9.303 3.390 4.591 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.072 3.985 3.604 1.00 0.72 C ATOM 495 CD2 PHE A 35 9.943 2.692 5.603 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.450 3.883 3.625 1.00 0.83 C ATOM 497 CE2 PHE A 35 11.319 2.586 5.629 1.00 1.03 C ATOM 498 CZ PHE A 35 12.073 3.169 4.637 1.00 0.93 C ATOM 0 H PHE A 35 7.797 3.198 2.112 1.00 0.52 H new ATOM 0 HA PHE A 35 7.516 1.394 4.300 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.527 4.423 4.046 1.00 0.65 H new ATOM 0 HB3 PHE A 35 7.437 3.595 5.588 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.589 4.535 2.809 1.00 0.72 H new ATOM 0 HD2 PHE A 35 9.358 2.225 6.381 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.040 4.358 2.855 1.00 0.83 H new ATOM 0 HE2 PHE A 35 11.804 2.045 6.428 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.148 3.071 4.647 1.00 0.93 H new ATOM 508 N VAL A 36 4.986 3.466 3.847 1.00 0.40 N ATOM 509 CA VAL A 36 3.566 3.647 4.110 1.00 0.41 C ATOM 510 C VAL A 36 2.726 3.196 2.927 1.00 0.40 C ATOM 511 O VAL A 36 3.047 3.491 1.777 1.00 0.52 O ATOM 512 CB VAL A 36 3.246 5.121 4.450 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.028 6.056 3.551 1.00 0.71 C ATOM 514 CG2 VAL A 36 1.751 5.412 4.355 1.00 0.79 C ATOM 0 H VAL A 36 5.437 4.265 3.401 1.00 0.40 H new ATOM 0 HA VAL A 36 3.315 3.027 4.971 1.00 0.41 H new ATOM 0 HB VAL A 36 3.548 5.292 5.483 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.790 7.089 3.805 1.00 0.71 H new ATOM 0 HG12 VAL A 36 5.096 5.885 3.689 1.00 0.71 H new ATOM 0 HG13 VAL A 36 3.762 5.868 2.511 1.00 0.71 H new ATOM 0 HG21 VAL A 36 1.568 6.458 4.601 1.00 0.79 H new ATOM 0 HG22 VAL A 36 1.405 5.212 3.341 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.211 4.774 5.055 1.00 0.79 H new ATOM 524 N CYS A 37 1.664 2.466 3.216 1.00 0.37 N ATOM 525 CA CYS A 37 0.713 2.071 2.207 1.00 0.39 C ATOM 526 C CYS A 37 -0.565 2.871 2.345 1.00 0.36 C ATOM 527 O CYS A 37 -1.414 2.596 3.198 1.00 0.44 O ATOM 528 CB CYS A 37 0.445 0.577 2.291 1.00 0.49 C ATOM 529 SG CYS A 37 1.854 -0.408 1.708 1.00 1.27 S ATOM 0 H CYS A 37 1.442 2.134 4.155 1.00 0.37 H new ATOM 0 HA CYS A 37 1.132 2.281 1.223 1.00 0.39 H new ATOM 0 HB2 CYS A 37 0.218 0.308 3.323 1.00 0.49 H new ATOM 0 HB3 CYS A 37 -0.436 0.334 1.697 1.00 0.49 H new ATOM 534 N LYS A 38 -0.662 3.885 1.514 1.00 0.32 N ATOM 535 CA LYS A 38 -1.809 4.770 1.485 1.00 0.34 C ATOM 536 C LYS A 38 -3.014 4.059 0.888 1.00 0.31 C ATOM 537 O LYS A 38 -2.882 3.263 -0.042 1.00 0.40 O ATOM 538 CB LYS A 38 -1.459 6.012 0.666 1.00 0.41 C ATOM 539 CG LYS A 38 -2.617 6.972 0.426 1.00 0.61 C ATOM 540 CD LYS A 38 -3.109 7.615 1.707 1.00 0.83 C ATOM 541 CE LYS A 38 -4.226 8.607 1.422 1.00 0.71 C ATOM 542 NZ LYS A 38 -3.754 9.746 0.592 1.00 1.49 N ATOM 0 H LYS A 38 0.059 4.122 0.832 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.065 5.067 2.502 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.660 6.551 1.175 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.065 5.693 -0.299 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -2.303 7.750 -0.270 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -3.439 6.434 -0.047 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -3.467 6.845 2.391 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -2.283 8.124 2.204 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -5.042 8.098 0.910 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -4.626 8.984 2.363 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -4.445 10.522 0.643 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -2.834 10.077 0.948 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -3.652 9.437 -0.396 1.00 1.49 H new ATOM 556 N CYS A 39 -4.178 4.359 1.426 1.00 0.27 N ATOM 557 CA CYS A 39 -5.423 3.784 0.954 1.00 0.23 C ATOM 558 C CYS A 39 -6.353 4.909 0.536 1.00 0.29 C ATOM 559 O CYS A 39 -6.218 6.038 1.014 1.00 0.36 O ATOM 560 CB CYS A 39 -6.085 2.949 2.052 1.00 0.21 C ATOM 561 SG CYS A 39 -4.994 1.716 2.840 1.00 0.32 S ATOM 0 H CYS A 39 -4.289 5.009 2.204 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.217 3.131 0.106 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.465 3.622 2.821 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -6.946 2.433 1.627 1.00 0.21 H new ATOM 566 N TYR A 40 -7.282 4.623 -0.354 1.00 0.30 N ATOM 567 CA TYR A 40 -8.205 5.630 -0.822 1.00 0.39 C ATOM 568 C TYR A 40 -9.556 5.004 -1.109 1.00 0.44 C ATOM 569 O TYR A 40 -10.586 5.590 -0.714 1.00 1.15 O ATOM 570 CB TYR A 40 -7.640 6.334 -2.060 1.00 0.46 C ATOM 571 CG TYR A 40 -7.123 5.404 -3.141 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.786 5.032 -3.179 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.966 4.912 -4.129 1.00 0.46 C ATOM 574 CE1 TYR A 40 -5.305 4.199 -4.170 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.491 4.075 -5.122 1.00 0.49 C ATOM 576 CZ TYR A 40 -6.160 3.725 -5.138 1.00 0.51 C ATOM 577 OH TYR A 40 -5.680 2.894 -6.126 1.00 0.58 O ATOM 578 OXT TYR A 40 -9.576 3.904 -1.680 1.00 1.15 O ATOM 0 H TYR A 40 -7.416 3.700 -0.766 1.00 0.30 H new ATOM 0 HA TYR A 40 -8.340 6.382 -0.044 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -8.418 6.967 -2.487 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.829 6.992 -1.748 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -5.111 5.400 -2.421 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -9.010 5.188 -4.122 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -4.262 3.921 -4.185 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -8.161 3.698 -5.881 1.00 0.49 H new ATOM 0 HH TYR A 40 -6.411 2.648 -6.730 1.00 0.58 H new