USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 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 16 HIS : no HD1:sc= -2.87! C(o=-2.7!,f=-4.2!) USER MOD Set 1.2: A 40 TYR OH : rot 78:sc= 0.189 USER MOD Set 2.1: A 5 ASN : amide:sc= 0.0339 K(o=-1.4,f=-2.5) USER MOD Set 2.2: A 9 GLN : amide:sc= -1.47 K(o=-1.4,f=-3.7!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.744 K(o=-0.74,f=-1.4!) USER MOD Single : A 18 HIS :FLIP no HE2:sc= -1.07 F(o=-2.2!,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ -116:sc= 0.698 (180deg=-0.226) USER MOD Single : A 21 SER OG : rot -31:sc= 0.131 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 29 TYR OH : rot 150:sc= -0.121 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -176:sc= 0.957 (180deg=0.929) USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.446 -4.491 5.122 1.00 0.58 N ATOM 11 CA PHE A 2 1.508 -4.959 4.115 1.00 0.59 C ATOM 12 C PHE A 2 2.160 -4.935 2.742 1.00 0.60 C ATOM 13 O PHE A 2 1.721 -4.223 1.839 1.00 0.84 O ATOM 14 CB PHE A 2 0.247 -4.096 4.119 1.00 0.66 C ATOM 15 CG PHE A 2 -0.443 -4.052 5.448 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.426 -2.895 6.208 1.00 0.78 C ATOM 17 CD2 PHE A 2 -1.101 -5.165 5.939 1.00 0.89 C ATOM 18 CE1 PHE A 2 -1.056 -2.850 7.436 1.00 0.91 C ATOM 19 CE2 PHE A 2 -1.734 -5.127 7.165 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.730 -3.974 7.905 1.00 0.99 C ATOM 0 HA PHE A 2 1.225 -5.985 4.351 1.00 0.59 H new ATOM 0 HB2 PHE A 2 0.510 -3.081 3.821 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.447 -4.478 3.371 1.00 0.66 H new ATOM 0 HD1 PHE A 2 0.085 -2.019 5.837 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -1.120 -6.074 5.356 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -1.026 -1.948 8.029 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -2.233 -6.008 7.542 1.00 1.01 H new ATOM 0 HZ PHE A 2 -2.249 -3.937 8.851 1.00 0.99 H new ATOM 30 N GLY A 3 3.226 -5.703 2.602 1.00 0.67 N ATOM 31 CA GLY A 3 3.941 -5.767 1.347 1.00 0.77 C ATOM 32 C GLY A 3 5.008 -4.707 1.256 1.00 0.66 C ATOM 33 O GLY A 3 6.186 -5.008 1.086 1.00 0.89 O ATOM 0 H GLY A 3 3.612 -6.289 3.342 1.00 0.67 H new ATOM 0 HA2 GLY A 3 4.396 -6.751 1.238 1.00 0.77 H new ATOM 0 HA3 GLY A 3 3.239 -5.647 0.522 1.00 0.77 H new ATOM 37 N CYS A 4 4.600 -3.463 1.392 1.00 0.59 N ATOM 38 CA CYS A 4 5.530 -2.356 1.283 1.00 0.61 C ATOM 39 C CYS A 4 6.171 -2.043 2.618 1.00 0.69 C ATOM 40 O CYS A 4 5.638 -1.299 3.444 1.00 1.67 O ATOM 41 CB CYS A 4 4.862 -1.130 0.671 1.00 0.67 C ATOM 42 SG CYS A 4 4.827 -1.181 -1.146 1.00 1.06 S ATOM 0 H CYS A 4 3.634 -3.192 1.578 1.00 0.59 H new ATOM 0 HA CYS A 4 6.329 -2.658 0.606 1.00 0.61 H new ATOM 0 HB2 CYS A 4 3.842 -1.051 1.048 1.00 0.67 H new ATOM 0 HB3 CYS A 4 5.391 -0.234 0.995 1.00 0.67 H new ATOM 47 N ASN A 5 7.320 -2.657 2.808 1.00 0.79 N ATOM 48 CA ASN A 5 8.156 -2.460 3.981 1.00 0.74 C ATOM 49 C ASN A 5 9.471 -1.838 3.552 1.00 0.83 C ATOM 50 O ASN A 5 10.552 -2.277 3.949 1.00 1.36 O ATOM 51 CB ASN A 5 8.421 -3.803 4.654 1.00 0.79 C ATOM 52 CG ASN A 5 7.280 -4.272 5.534 1.00 0.85 C ATOM 53 OD1 ASN A 5 6.575 -3.470 6.151 1.00 1.68 O ATOM 54 ND2 ASN A 5 7.083 -5.579 5.584 1.00 1.09 N ATOM 0 H ASN A 5 7.710 -3.321 2.139 1.00 0.79 H new ATOM 0 HA ASN A 5 7.649 -1.801 4.686 1.00 0.74 H new ATOM 0 HB2 ASN A 5 8.611 -4.554 3.887 1.00 0.79 H new ATOM 0 HB3 ASN A 5 9.326 -3.727 5.256 1.00 0.79 H new ATOM 0 HD21 ASN A 5 6.324 -5.959 6.149 1.00 1.09 H new ATOM 0 HD22 ASN A 5 7.690 -6.207 5.057 1.00 1.09 H new ATOM 61 N GLY A 6 9.368 -0.823 2.721 1.00 0.55 N ATOM 62 CA GLY A 6 10.535 -0.251 2.098 1.00 0.55 C ATOM 63 C GLY A 6 10.692 -0.759 0.682 1.00 0.44 C ATOM 64 O GLY A 6 10.117 -1.794 0.334 1.00 0.50 O ATOM 0 H GLY A 6 8.487 -0.379 2.463 1.00 0.55 H new ATOM 0 HA2 GLY A 6 10.454 0.836 2.092 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.422 -0.501 2.679 1.00 0.55 H new ATOM 68 N PRO A 7 11.461 -0.050 -0.157 1.00 0.44 N ATOM 69 CA PRO A 7 11.679 -0.399 -1.570 1.00 0.51 C ATOM 70 C PRO A 7 11.979 -1.882 -1.800 1.00 0.58 C ATOM 71 O PRO A 7 11.521 -2.474 -2.776 1.00 0.72 O ATOM 72 CB PRO A 7 12.907 0.435 -1.964 1.00 0.58 C ATOM 73 CG PRO A 7 13.354 1.144 -0.727 1.00 0.61 C ATOM 74 CD PRO A 7 12.177 1.176 0.198 1.00 0.55 C ATOM 0 HA PRO A 7 10.782 -0.199 -2.156 1.00 0.51 H new ATOM 0 HB2 PRO A 7 13.700 -0.203 -2.353 1.00 0.58 H new ATOM 0 HB3 PRO A 7 12.656 1.147 -2.750 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.195 0.626 -0.266 1.00 0.61 H new ATOM 0 HG3 PRO A 7 13.691 2.154 -0.960 1.00 0.61 H new ATOM 0 HD2 PRO A 7 12.483 1.179 1.244 1.00 0.55 H new ATOM 0 HD3 PRO A 7 11.563 2.063 0.043 1.00 0.55 H new ATOM 82 N TRP A 8 12.738 -2.468 -0.887 1.00 0.64 N ATOM 83 CA TRP A 8 13.212 -3.838 -1.021 1.00 0.82 C ATOM 84 C TRP A 8 12.057 -4.836 -1.012 1.00 0.73 C ATOM 85 O TRP A 8 12.113 -5.873 -1.671 1.00 0.87 O ATOM 86 CB TRP A 8 14.173 -4.152 0.125 1.00 1.03 C ATOM 87 CG TRP A 8 15.081 -3.012 0.463 1.00 1.12 C ATOM 88 CD1 TRP A 8 14.789 -1.959 1.279 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.417 -2.804 -0.002 1.00 1.57 C ATOM 90 NE1 TRP A 8 15.860 -1.105 1.349 1.00 1.38 N ATOM 91 CE2 TRP A 8 16.876 -1.603 0.574 1.00 1.71 C ATOM 92 CE3 TRP A 8 17.273 -3.515 -0.847 1.00 1.99 C ATOM 93 CZ2 TRP A 8 18.150 -1.099 0.329 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.539 -3.013 -1.088 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.966 -1.816 -0.502 1.00 2.60 C ATOM 0 H TRP A 8 13.044 -2.007 -0.030 1.00 0.64 H new ATOM 0 HA TRP A 8 13.724 -3.930 -1.979 1.00 0.82 H new ATOM 0 HB2 TRP A 8 13.597 -4.423 1.010 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.775 -5.021 -0.142 1.00 1.03 H new ATOM 0 HD1 TRP A 8 13.851 -1.818 1.795 1.00 1.06 H new ATOM 0 HE1 TRP A 8 15.895 -0.241 1.889 1.00 1.38 H new ATOM 0 HE3 TRP A 8 16.952 -4.440 -1.304 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 18.482 -0.175 0.779 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 19.209 -3.554 -1.739 1.00 2.50 H new ATOM 0 HH2 TRP A 8 19.961 -1.451 -0.710 1.00 2.60 H new ATOM 106 N GLN A 9 11.006 -4.515 -0.270 1.00 0.64 N ATOM 107 CA GLN A 9 9.874 -5.421 -0.127 1.00 0.79 C ATOM 108 C GLN A 9 8.672 -4.899 -0.902 1.00 0.82 C ATOM 109 O GLN A 9 7.728 -5.642 -1.174 1.00 1.45 O ATOM 110 CB GLN A 9 9.500 -5.585 1.350 1.00 1.02 C ATOM 111 CG GLN A 9 10.568 -5.107 2.326 1.00 0.92 C ATOM 112 CD GLN A 9 10.649 -5.969 3.569 1.00 1.36 C ATOM 113 OE1 GLN A 9 9.658 -6.563 3.998 1.00 1.86 O ATOM 114 NE2 GLN A 9 11.827 -6.037 4.164 1.00 2.02 N ATOM 0 H GLN A 9 10.913 -3.637 0.241 1.00 0.64 H new ATOM 0 HA GLN A 9 10.164 -6.391 -0.530 1.00 0.79 H new ATOM 0 HB2 GLN A 9 8.578 -5.036 1.542 1.00 1.02 H new ATOM 0 HB3 GLN A 9 9.291 -6.637 1.545 1.00 1.02 H new ATOM 0 HG2 GLN A 9 11.537 -5.105 1.826 1.00 0.92 H new ATOM 0 HG3 GLN A 9 10.356 -4.078 2.615 1.00 0.92 H new ATOM 0 HE21 GLN A 9 12.624 -5.530 3.778 1.00 2.02 H new ATOM 0 HE22 GLN A 9 11.940 -6.596 5.010 1.00 2.02 H new ATOM 123 N GLU A 10 8.745 -3.616 -1.250 1.00 0.51 N ATOM 124 CA GLU A 10 7.674 -2.879 -1.909 1.00 0.50 C ATOM 125 C GLU A 10 6.888 -3.713 -2.923 1.00 0.52 C ATOM 126 O GLU A 10 7.433 -4.193 -3.923 1.00 0.85 O ATOM 127 CB GLU A 10 8.270 -1.654 -2.597 1.00 0.56 C ATOM 128 CG GLU A 10 7.229 -0.663 -3.066 1.00 0.65 C ATOM 129 CD GLU A 10 7.829 0.557 -3.741 1.00 1.27 C ATOM 130 OE1 GLU A 10 8.899 0.426 -4.375 1.00 1.65 O ATOM 131 OE2 GLU A 10 7.224 1.644 -3.669 1.00 1.86 O ATOM 0 H GLU A 10 9.574 -3.047 -1.076 1.00 0.51 H new ATOM 0 HA GLU A 10 6.960 -2.590 -1.137 1.00 0.50 H new ATOM 0 HB2 GLU A 10 8.951 -1.155 -1.908 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.863 -1.979 -3.452 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.551 -1.159 -3.761 1.00 0.65 H new ATOM 0 HG3 GLU A 10 6.632 -0.342 -2.213 1.00 0.65 H new ATOM 138 N ASP A 11 5.601 -3.877 -2.637 1.00 0.55 N ATOM 139 CA ASP A 11 4.671 -4.530 -3.545 1.00 0.65 C ATOM 140 C ASP A 11 3.388 -3.715 -3.600 1.00 0.81 C ATOM 141 O ASP A 11 2.597 -3.711 -2.653 1.00 1.37 O ATOM 142 CB ASP A 11 4.362 -5.957 -3.086 1.00 0.69 C ATOM 143 CG ASP A 11 3.624 -6.760 -4.142 1.00 1.39 C ATOM 144 OD1 ASP A 11 2.446 -6.456 -4.430 1.00 2.14 O ATOM 145 OD2 ASP A 11 4.219 -7.714 -4.690 1.00 1.72 O ATOM 0 H ASP A 11 5.174 -3.559 -1.767 1.00 0.55 H new ATOM 0 HA ASP A 11 5.124 -4.588 -4.535 1.00 0.65 H new ATOM 0 HB2 ASP A 11 5.293 -6.464 -2.834 1.00 0.69 H new ATOM 0 HB3 ASP A 11 3.762 -5.921 -2.177 1.00 0.69 H new ATOM 150 N ASP A 12 3.204 -3.016 -4.714 1.00 0.69 N ATOM 151 CA ASP A 12 2.103 -2.067 -4.880 1.00 0.85 C ATOM 152 C ASP A 12 0.747 -2.754 -4.741 1.00 0.65 C ATOM 153 O ASP A 12 -0.167 -2.227 -4.102 1.00 0.75 O ATOM 154 CB ASP A 12 2.211 -1.397 -6.254 1.00 1.17 C ATOM 155 CG ASP A 12 1.257 -0.228 -6.433 1.00 1.59 C ATOM 156 OD1 ASP A 12 1.665 0.925 -6.178 1.00 2.02 O ATOM 157 OD2 ASP A 12 0.086 -0.462 -6.801 1.00 2.01 O ATOM 0 H ASP A 12 3.812 -3.089 -5.529 1.00 0.69 H new ATOM 0 HA ASP A 12 2.177 -1.316 -4.094 1.00 0.85 H new ATOM 0 HB2 ASP A 12 3.233 -1.048 -6.400 1.00 1.17 H new ATOM 0 HB3 ASP A 12 2.014 -2.139 -7.028 1.00 1.17 H new ATOM 162 N LEU A 13 0.626 -3.938 -5.327 1.00 0.47 N ATOM 163 CA LEU A 13 -0.641 -4.650 -5.339 1.00 0.35 C ATOM 164 C LEU A 13 -0.978 -5.216 -3.966 1.00 0.27 C ATOM 165 O LEU A 13 -2.144 -5.275 -3.597 1.00 0.28 O ATOM 166 CB LEU A 13 -0.623 -5.777 -6.362 1.00 0.41 C ATOM 167 CG LEU A 13 -1.996 -6.393 -6.651 1.00 0.44 C ATOM 168 CD1 LEU A 13 -2.897 -5.391 -7.355 1.00 0.47 C ATOM 169 CD2 LEU A 13 -1.847 -7.661 -7.473 1.00 0.54 C ATOM 0 H LEU A 13 1.389 -4.423 -5.799 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.410 -3.928 -5.615 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.205 -5.398 -7.295 1.00 0.41 H new ATOM 0 HB3 LEU A 13 0.046 -6.561 -6.008 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.463 -6.656 -5.702 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -3.867 -5.849 -7.551 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.031 -4.514 -6.721 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -2.440 -5.091 -8.298 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -2.832 -8.085 -7.669 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.358 -7.426 -8.419 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.244 -8.383 -6.922 1.00 0.54 H new ATOM 181 N LYS A 14 0.034 -5.641 -3.219 1.00 0.27 N ATOM 182 CA LYS A 14 -0.182 -6.160 -1.870 1.00 0.29 C ATOM 183 C LYS A 14 -0.867 -5.107 -1.005 1.00 0.29 C ATOM 184 O LYS A 14 -1.805 -5.410 -0.266 1.00 0.31 O ATOM 185 CB LYS A 14 1.146 -6.551 -1.229 1.00 0.36 C ATOM 186 CG LYS A 14 0.985 -7.152 0.159 1.00 0.98 C ATOM 187 CD LYS A 14 0.642 -8.626 0.095 1.00 0.82 C ATOM 188 CE LYS A 14 1.870 -9.455 -0.240 1.00 1.05 C ATOM 189 NZ LYS A 14 1.607 -10.913 -0.135 1.00 1.82 N ATOM 0 H LYS A 14 1.008 -5.638 -3.521 1.00 0.27 H new ATOM 0 HA LYS A 14 -0.818 -7.042 -1.942 1.00 0.29 H new ATOM 0 HB2 LYS A 14 1.656 -7.269 -1.872 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.785 -5.670 -1.165 1.00 0.36 H new ATOM 0 HG2 LYS A 14 1.908 -7.017 0.723 1.00 0.98 H new ATOM 0 HG3 LYS A 14 0.201 -6.619 0.698 1.00 0.98 H new ATOM 0 HD2 LYS A 14 0.230 -8.949 1.051 1.00 0.82 H new ATOM 0 HD3 LYS A 14 -0.130 -8.792 -0.657 1.00 0.82 H new ATOM 0 HE2 LYS A 14 2.201 -9.219 -1.251 1.00 1.05 H new ATOM 0 HE3 LYS A 14 2.684 -9.185 0.433 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 2.472 -11.440 -0.372 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 1.316 -11.144 0.836 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 0.849 -11.177 -0.796 1.00 1.82 H new ATOM 203 N CYS A 15 -0.393 -3.871 -1.110 1.00 0.32 N ATOM 204 CA CYS A 15 -0.989 -2.764 -0.379 1.00 0.35 C ATOM 205 C CYS A 15 -2.400 -2.504 -0.897 1.00 0.27 C ATOM 206 O CYS A 15 -3.341 -2.323 -0.118 1.00 0.28 O ATOM 207 CB CYS A 15 -0.132 -1.503 -0.514 1.00 0.46 C ATOM 208 SG CYS A 15 -0.740 -0.089 0.460 1.00 1.33 S ATOM 0 H CYS A 15 0.402 -3.612 -1.694 1.00 0.32 H new ATOM 0 HA CYS A 15 -1.040 -3.029 0.677 1.00 0.35 H new ATOM 0 HB2 CYS A 15 0.887 -1.734 -0.204 1.00 0.46 H new ATOM 0 HB3 CYS A 15 -0.089 -1.216 -1.565 1.00 0.46 H new ATOM 213 N HIS A 16 -2.537 -2.516 -2.221 1.00 0.23 N ATOM 214 CA HIS A 16 -3.831 -2.359 -2.871 1.00 0.20 C ATOM 215 C HIS A 16 -4.803 -3.421 -2.359 1.00 0.20 C ATOM 216 O HIS A 16 -5.934 -3.118 -1.994 1.00 0.22 O ATOM 217 CB HIS A 16 -3.650 -2.463 -4.394 1.00 0.25 C ATOM 218 CG HIS A 16 -4.895 -2.227 -5.198 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.382 -0.969 -5.493 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.752 -3.102 -5.780 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.485 -1.086 -6.209 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.727 -2.365 -6.402 1.00 0.37 N ATOM 0 H HIS A 16 -1.758 -2.634 -2.868 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.247 -1.380 -2.635 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -2.893 -1.743 -4.705 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.264 -3.454 -4.632 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.680 -4.179 -5.758 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.088 -0.268 -6.575 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.513 -2.746 -6.929 1.00 0.37 H new ATOM 231 N ASN A 17 -4.325 -4.654 -2.305 1.00 0.21 N ATOM 232 CA ASN A 17 -5.114 -5.793 -1.853 1.00 0.25 C ATOM 233 C ASN A 17 -5.466 -5.686 -0.373 1.00 0.25 C ATOM 234 O ASN A 17 -6.552 -6.088 0.041 1.00 0.31 O ATOM 235 CB ASN A 17 -4.343 -7.089 -2.124 1.00 0.30 C ATOM 236 CG ASN A 17 -4.452 -7.533 -3.568 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.456 -7.285 -4.236 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.421 -8.194 -4.061 1.00 0.42 N ATOM 0 H ASN A 17 -3.372 -4.896 -2.575 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.051 -5.800 -2.410 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.293 -6.944 -1.869 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.723 -7.877 -1.474 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.438 -8.519 -5.028 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.607 -8.380 -3.475 1.00 0.42 H new ATOM 245 N HIS A 18 -4.553 -5.135 0.416 1.00 0.24 N ATOM 246 CA HIS A 18 -4.780 -4.967 1.846 1.00 0.27 C ATOM 247 C HIS A 18 -5.958 -4.031 2.110 1.00 0.24 C ATOM 248 O HIS A 18 -6.872 -4.366 2.863 1.00 0.32 O ATOM 249 CB HIS A 18 -3.501 -4.445 2.532 1.00 0.31 C ATOM 250 CG HIS A 18 -3.749 -3.679 3.800 1.00 0.35 C ATOM 251 ND1 HIS A 18 -3.533 -2.376 4.093 1.00 0.42 N flip ATOM 252 CD2 HIS A 18 -4.301 -4.237 4.932 1.00 0.36 C flip ATOM 253 CE1 HIS A 18 -3.957 -2.172 5.382 1.00 0.46 C flip ATOM 254 NE2 HIS A 18 -4.417 -3.311 5.865 1.00 0.43 N flip ATOM 0 H HIS A 18 -3.648 -4.797 0.090 1.00 0.24 H new ATOM 0 HA HIS A 18 -5.029 -5.940 2.269 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.850 -5.291 2.754 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.964 -3.804 1.833 1.00 0.31 H new ATOM 0 HD1 HIS A 18 -3.130 -1.675 3.471 1.00 0.42 H new ATOM 0 HD2 HIS A 18 -4.593 -5.271 5.039 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -3.920 -1.233 5.914 1.00 0.46 H new ATOM 263 N CYS A 19 -5.934 -2.869 1.482 1.00 0.17 N ATOM 264 CA CYS A 19 -6.935 -1.844 1.736 1.00 0.18 C ATOM 265 C CYS A 19 -8.318 -2.278 1.258 1.00 0.17 C ATOM 266 O CYS A 19 -9.328 -1.920 1.856 1.00 0.23 O ATOM 267 CB CYS A 19 -6.521 -0.542 1.060 1.00 0.21 C ATOM 268 SG CYS A 19 -4.871 0.047 1.561 1.00 0.43 S ATOM 0 H CYS A 19 -5.231 -2.610 0.790 1.00 0.17 H new ATOM 0 HA CYS A 19 -6.997 -1.688 2.813 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.535 -0.683 -0.021 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.258 0.228 1.290 1.00 0.21 H new ATOM 273 N LYS A 20 -8.358 -3.077 0.205 1.00 0.22 N ATOM 274 CA LYS A 20 -9.622 -3.513 -0.379 1.00 0.30 C ATOM 275 C LYS A 20 -10.302 -4.565 0.484 1.00 0.32 C ATOM 276 O LYS A 20 -11.472 -4.890 0.283 1.00 0.42 O ATOM 277 CB LYS A 20 -9.376 -4.035 -1.779 1.00 0.43 C ATOM 278 CG LYS A 20 -8.822 -2.955 -2.677 1.00 0.58 C ATOM 279 CD LYS A 20 -8.407 -3.499 -4.022 1.00 0.37 C ATOM 280 CE LYS A 20 -9.590 -3.980 -4.828 1.00 0.41 C ATOM 281 NZ LYS A 20 -10.531 -2.878 -5.166 1.00 0.98 N ATOM 0 H LYS A 20 -7.529 -3.439 -0.266 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.296 -2.658 -0.429 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.679 -4.872 -1.740 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -10.308 -4.416 -2.197 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -9.573 -2.178 -2.816 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.964 -2.486 -2.195 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -7.880 -2.725 -4.579 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -7.707 -4.322 -3.880 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -9.235 -4.446 -5.747 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -10.121 -4.748 -4.266 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.448 -3.052 -4.708 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.142 -1.974 -4.830 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -10.661 -2.837 -6.197 1.00 0.98 H new ATOM 295 N SER A 21 -9.565 -5.089 1.445 1.00 0.33 N ATOM 296 CA SER A 21 -10.131 -6.011 2.414 1.00 0.44 C ATOM 297 C SER A 21 -10.708 -5.222 3.591 1.00 0.40 C ATOM 298 O SER A 21 -11.328 -5.784 4.497 1.00 0.50 O ATOM 299 CB SER A 21 -9.065 -7.002 2.891 1.00 0.57 C ATOM 300 OG SER A 21 -9.635 -8.046 3.665 1.00 1.35 O ATOM 0 H SER A 21 -8.573 -4.893 1.576 1.00 0.33 H new ATOM 0 HA SER A 21 -10.933 -6.581 1.946 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.549 -7.426 2.029 1.00 0.57 H new ATOM 0 HB3 SER A 21 -8.316 -6.476 3.483 1.00 0.57 H new ATOM 0 HG SER A 21 -10.422 -7.708 4.141 1.00 1.35 H new ATOM 306 N ILE A 22 -10.502 -3.910 3.559 1.00 0.31 N ATOM 307 CA ILE A 22 -11.020 -3.017 4.583 1.00 0.32 C ATOM 308 C ILE A 22 -12.266 -2.296 4.053 1.00 0.32 C ATOM 309 O ILE A 22 -12.408 -2.127 2.840 1.00 0.36 O ATOM 310 CB ILE A 22 -9.943 -1.990 5.023 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.626 -2.701 5.354 1.00 0.36 C ATOM 312 CG2 ILE A 22 -10.411 -1.187 6.230 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.503 -1.761 5.731 1.00 0.41 C ATOM 0 H ILE A 22 -9.973 -3.439 2.825 1.00 0.31 H new ATOM 0 HA ILE A 22 -11.292 -3.608 5.458 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.780 -1.304 4.192 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.796 -3.397 6.176 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -8.318 -3.294 4.493 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.636 -0.475 6.516 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -11.324 -0.648 5.976 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.608 -1.863 7.062 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.604 -2.337 5.951 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.304 -1.081 4.903 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.790 -1.186 6.611 1.00 0.41 H new ATOM 325 N LYS A 23 -13.137 -1.881 4.982 1.00 0.36 N ATOM 326 CA LYS A 23 -14.473 -1.311 4.705 1.00 0.40 C ATOM 327 C LYS A 23 -14.658 -0.664 3.325 1.00 0.40 C ATOM 328 O LYS A 23 -14.921 -1.357 2.342 1.00 0.46 O ATOM 329 CB LYS A 23 -14.852 -0.310 5.802 1.00 0.44 C ATOM 330 CG LYS A 23 -13.675 0.466 6.379 1.00 0.47 C ATOM 331 CD LYS A 23 -14.026 1.115 7.706 1.00 0.64 C ATOM 332 CE LYS A 23 -15.147 2.135 7.574 1.00 1.04 C ATOM 333 NZ LYS A 23 -14.679 3.403 6.957 1.00 1.92 N ATOM 0 H LYS A 23 -12.930 -1.932 5.980 1.00 0.36 H new ATOM 0 HA LYS A 23 -15.142 -2.172 4.700 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.575 0.398 5.397 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -15.349 -0.846 6.610 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.828 -0.206 6.516 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -13.362 1.233 5.670 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -14.322 0.344 8.417 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -13.141 1.603 8.114 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -15.951 1.714 6.970 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -15.564 2.344 8.559 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -15.475 4.069 6.886 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -13.930 3.820 7.546 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -14.304 3.209 6.006 1.00 1.92 H new ATOM 347 N GLY A 24 -14.548 0.657 3.251 1.00 0.41 N ATOM 348 CA GLY A 24 -14.887 1.357 2.026 1.00 0.50 C ATOM 349 C GLY A 24 -13.671 1.775 1.237 1.00 0.39 C ATOM 350 O GLY A 24 -13.774 2.545 0.281 1.00 0.43 O ATOM 0 H GLY A 24 -14.231 1.255 4.015 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.513 0.714 1.407 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.478 2.240 2.269 1.00 0.50 H new ATOM 354 N TYR A 25 -12.519 1.267 1.634 1.00 0.31 N ATOM 355 CA TYR A 25 -11.269 1.578 0.945 1.00 0.28 C ATOM 356 C TYR A 25 -11.316 1.032 -0.478 1.00 0.30 C ATOM 357 O TYR A 25 -11.636 -0.137 -0.692 1.00 0.43 O ATOM 358 CB TYR A 25 -10.071 0.976 1.683 1.00 0.30 C ATOM 359 CG TYR A 25 -9.861 1.476 3.101 1.00 0.33 C ATOM 360 CD1 TYR A 25 -10.766 2.328 3.721 1.00 0.68 C ATOM 361 CD2 TYR A 25 -8.744 1.079 3.820 1.00 0.49 C ATOM 362 CE1 TYR A 25 -10.563 2.768 5.013 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.534 1.514 5.112 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.445 2.357 5.703 1.00 0.46 C ATOM 365 OH TYR A 25 -9.236 2.793 6.991 1.00 0.54 O ATOM 0 H TYR A 25 -12.417 0.637 2.429 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.152 2.662 0.922 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -10.190 -0.107 1.712 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.169 1.182 1.106 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -11.644 2.652 3.182 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.025 0.417 3.360 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.277 3.431 5.480 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -7.658 1.194 5.657 1.00 0.53 H new ATOM 0 HH TYR A 25 -8.402 2.410 7.335 1.00 0.54 H new ATOM 375 N LYS A 26 -11.010 1.883 -1.448 1.00 0.24 N ATOM 376 CA LYS A 26 -11.071 1.499 -2.850 1.00 0.28 C ATOM 377 C LYS A 26 -9.823 0.729 -3.241 1.00 0.25 C ATOM 378 O LYS A 26 -9.885 -0.272 -3.959 1.00 0.29 O ATOM 379 CB LYS A 26 -11.207 2.736 -3.740 1.00 0.34 C ATOM 380 CG LYS A 26 -11.167 2.405 -5.225 1.00 0.45 C ATOM 381 CD LYS A 26 -11.517 3.600 -6.103 1.00 0.69 C ATOM 382 CE LYS A 26 -10.557 4.761 -5.903 1.00 1.03 C ATOM 383 NZ LYS A 26 -10.716 5.799 -6.952 1.00 1.74 N ATOM 0 H LYS A 26 -10.716 2.847 -1.288 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.945 0.862 -2.990 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -12.145 3.241 -3.511 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.404 3.435 -3.507 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -10.171 2.046 -5.486 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.863 1.592 -5.431 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.503 3.296 -7.150 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -12.532 3.928 -5.879 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -10.726 5.207 -4.923 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -9.532 4.390 -5.912 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -10.043 6.573 -6.779 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -10.530 5.380 -7.886 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -11.687 6.172 -6.927 1.00 1.74 H new ATOM 397 N GLY A 27 -8.692 1.208 -2.765 1.00 0.23 N ATOM 398 CA GLY A 27 -7.435 0.581 -3.076 1.00 0.25 C ATOM 399 C GLY A 27 -6.347 1.022 -2.127 1.00 0.22 C ATOM 400 O GLY A 27 -6.618 1.725 -1.151 1.00 0.23 O ATOM 0 H GLY A 27 -8.623 2.028 -2.163 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.545 -0.502 -3.026 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -7.148 0.826 -4.099 1.00 0.25 H new ATOM 404 N GLY A 28 -5.123 0.631 -2.426 1.00 0.22 N ATOM 405 CA GLY A 28 -3.994 1.015 -1.612 1.00 0.23 C ATOM 406 C GLY A 28 -2.756 1.208 -2.452 1.00 0.26 C ATOM 407 O GLY A 28 -2.642 0.620 -3.531 1.00 0.35 O ATOM 0 H GLY A 28 -4.889 0.047 -3.229 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -4.223 1.938 -1.080 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.809 0.250 -0.858 1.00 0.23 H new ATOM 411 N TYR A 29 -1.841 2.033 -1.977 1.00 0.30 N ATOM 412 CA TYR A 29 -0.610 2.303 -2.697 1.00 0.34 C ATOM 413 C TYR A 29 0.494 2.690 -1.726 1.00 0.31 C ATOM 414 O TYR A 29 0.234 3.194 -0.628 1.00 0.33 O ATOM 415 CB TYR A 29 -0.816 3.412 -3.735 1.00 0.39 C ATOM 416 CG TYR A 29 -1.035 4.788 -3.147 1.00 0.44 C ATOM 417 CD1 TYR A 29 -0.060 5.769 -3.252 1.00 0.75 C ATOM 418 CD2 TYR A 29 -2.214 5.106 -2.491 1.00 0.42 C ATOM 419 CE1 TYR A 29 -0.255 7.026 -2.720 1.00 0.89 C ATOM 420 CE2 TYR A 29 -2.416 6.360 -1.958 1.00 0.47 C ATOM 421 CZ TYR A 29 -1.435 7.317 -2.075 1.00 0.69 C ATOM 422 OH TYR A 29 -1.632 8.568 -1.540 1.00 0.83 O ATOM 0 H TYR A 29 -1.928 2.530 -1.091 1.00 0.30 H new ATOM 0 HA TYR A 29 -0.316 1.394 -3.222 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.054 3.445 -4.390 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.674 3.156 -4.357 1.00 0.39 H new ATOM 0 HD1 TYR A 29 0.867 5.545 -3.759 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.987 4.358 -2.396 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.515 7.778 -2.809 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -3.341 6.591 -1.450 1.00 0.47 H new ATOM 0 HH TYR A 29 -2.588 8.783 -1.555 1.00 0.83 H new ATOM 432 N CYS A 30 1.722 2.460 -2.136 1.00 0.32 N ATOM 433 CA CYS A 30 2.869 2.734 -1.298 1.00 0.31 C ATOM 434 C CYS A 30 3.359 4.152 -1.550 1.00 0.28 C ATOM 435 O CYS A 30 4.216 4.398 -2.398 1.00 0.37 O ATOM 436 CB CYS A 30 3.950 1.701 -1.578 1.00 0.40 C ATOM 437 SG CYS A 30 3.278 0.008 -1.670 1.00 0.58 S ATOM 0 H CYS A 30 1.953 2.080 -3.054 1.00 0.32 H new ATOM 0 HA CYS A 30 2.597 2.662 -0.245 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.448 1.944 -2.517 1.00 0.40 H new ATOM 0 HB3 CYS A 30 4.706 1.748 -0.795 1.00 0.40 H new ATOM 442 N ALA A 31 2.807 5.068 -0.760 1.00 0.28 N ATOM 443 CA ALA A 31 2.933 6.502 -0.991 1.00 0.31 C ATOM 444 C ALA A 31 4.378 6.972 -0.989 1.00 0.33 C ATOM 445 O ALA A 31 4.852 7.546 -1.964 1.00 0.42 O ATOM 446 CB ALA A 31 2.138 7.262 0.061 1.00 0.34 C ATOM 0 H ALA A 31 2.255 4.833 0.065 1.00 0.28 H new ATOM 0 HA ALA A 31 2.534 6.706 -1.984 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.234 8.334 -0.114 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.088 6.977 -0.000 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.522 7.021 1.052 1.00 0.34 H new ATOM 452 N LYS A 32 5.082 6.714 0.099 1.00 0.34 N ATOM 453 CA LYS A 32 6.432 7.232 0.262 1.00 0.41 C ATOM 454 C LYS A 32 7.469 6.276 -0.315 1.00 0.48 C ATOM 455 O LYS A 32 8.518 6.061 0.282 1.00 0.64 O ATOM 456 CB LYS A 32 6.727 7.496 1.742 1.00 0.59 C ATOM 457 CG LYS A 32 5.711 8.405 2.417 1.00 0.92 C ATOM 458 CD LYS A 32 5.591 9.743 1.708 1.00 1.32 C ATOM 459 CE LYS A 32 4.510 10.606 2.336 1.00 2.16 C ATOM 460 NZ LYS A 32 4.311 11.872 1.589 1.00 2.82 N ATOM 0 H LYS A 32 4.745 6.152 0.880 1.00 0.34 H new ATOM 0 HA LYS A 32 6.495 8.171 -0.288 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.758 6.544 2.272 1.00 0.59 H new ATOM 0 HB3 LYS A 32 7.717 7.943 1.832 1.00 0.59 H new ATOM 0 HG2 LYS A 32 4.738 7.914 2.433 1.00 0.92 H new ATOM 0 HG3 LYS A 32 6.003 8.568 3.454 1.00 0.92 H new ATOM 0 HD2 LYS A 32 6.546 10.266 1.750 1.00 1.32 H new ATOM 0 HD3 LYS A 32 5.363 9.580 0.655 1.00 1.32 H new ATOM 0 HE2 LYS A 32 3.573 10.050 2.365 1.00 2.16 H new ATOM 0 HE3 LYS A 32 4.779 10.832 3.368 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 3.566 12.433 2.049 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 5.198 12.414 1.583 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 4.029 11.657 0.611 1.00 2.82 H new ATOM 474 N GLY A 33 7.164 5.687 -1.463 1.00 0.61 N ATOM 475 CA GLY A 33 8.129 4.840 -2.133 1.00 0.86 C ATOM 476 C GLY A 33 8.360 3.540 -1.398 1.00 0.91 C ATOM 477 O GLY A 33 9.502 3.143 -1.160 1.00 1.69 O ATOM 0 H GLY A 33 6.268 5.780 -1.941 1.00 0.61 H new ATOM 0 HA2 GLY A 33 7.781 4.626 -3.144 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.074 5.374 -2.227 1.00 0.86 H new ATOM 481 N GLY A 34 7.274 2.892 -1.015 1.00 0.50 N ATOM 482 CA GLY A 34 7.375 1.596 -0.377 1.00 0.52 C ATOM 483 C GLY A 34 7.416 1.672 1.132 1.00 0.55 C ATOM 484 O GLY A 34 7.254 0.661 1.804 1.00 0.89 O ATOM 0 H GLY A 34 6.322 3.239 -1.134 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.526 0.983 -0.680 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.274 1.093 -0.733 1.00 0.52 H new ATOM 488 N PHE A 35 7.629 2.861 1.671 1.00 0.52 N ATOM 489 CA PHE A 35 7.749 3.014 3.116 1.00 0.61 C ATOM 490 C PHE A 35 6.388 3.020 3.811 1.00 0.63 C ATOM 491 O PHE A 35 6.300 2.728 5.003 1.00 1.09 O ATOM 492 CB PHE A 35 8.528 4.283 3.465 1.00 0.65 C ATOM 493 CG PHE A 35 9.986 4.212 3.101 1.00 0.72 C ATOM 494 CD1 PHE A 35 10.541 5.139 2.235 1.00 0.72 C ATOM 495 CD2 PHE A 35 10.800 3.219 3.620 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.878 5.077 1.895 1.00 0.83 C ATOM 497 CE2 PHE A 35 12.137 3.152 3.285 1.00 1.03 C ATOM 498 CZ PHE A 35 12.681 4.082 2.437 1.00 0.93 C ATOM 0 H PHE A 35 7.722 3.727 1.139 1.00 0.52 H new ATOM 0 HA PHE A 35 8.300 2.148 3.482 1.00 0.61 H new ATOM 0 HB2 PHE A 35 8.074 5.131 2.952 1.00 0.65 H new ATOM 0 HB3 PHE A 35 8.438 4.473 4.535 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.921 5.920 1.820 1.00 0.72 H new ATOM 0 HD2 PHE A 35 10.383 2.487 4.296 1.00 0.93 H new ATOM 0 HE1 PHE A 35 12.297 5.799 1.210 1.00 0.83 H new ATOM 0 HE2 PHE A 35 12.756 2.366 3.691 1.00 1.03 H new ATOM 0 HZ PHE A 35 13.732 4.041 2.191 1.00 0.93 H new ATOM 508 N VAL A 36 5.322 3.347 3.086 1.00 0.40 N ATOM 509 CA VAL A 36 3.995 3.343 3.688 1.00 0.41 C ATOM 510 C VAL A 36 3.000 2.611 2.797 1.00 0.40 C ATOM 511 O VAL A 36 3.170 2.551 1.580 1.00 0.52 O ATOM 512 CB VAL A 36 3.451 4.771 3.970 1.00 0.44 C ATOM 513 CG1 VAL A 36 4.540 5.702 4.472 1.00 0.71 C ATOM 514 CG2 VAL A 36 2.775 5.360 2.747 1.00 0.79 C ATOM 0 H VAL A 36 5.349 3.613 2.102 1.00 0.40 H new ATOM 0 HA VAL A 36 4.103 2.828 4.642 1.00 0.41 H new ATOM 0 HB VAL A 36 2.705 4.672 4.759 1.00 0.44 H new ATOM 0 HG11 VAL A 36 4.118 6.690 4.657 1.00 0.71 H new ATOM 0 HG12 VAL A 36 4.958 5.307 5.398 1.00 0.71 H new ATOM 0 HG13 VAL A 36 5.327 5.779 3.722 1.00 0.71 H new ATOM 0 HG21 VAL A 36 2.407 6.359 2.981 1.00 0.79 H new ATOM 0 HG22 VAL A 36 3.492 5.420 1.928 1.00 0.79 H new ATOM 0 HG23 VAL A 36 1.940 4.725 2.452 1.00 0.79 H new ATOM 524 N CYS A 37 1.984 2.047 3.419 1.00 0.37 N ATOM 525 CA CYS A 37 0.855 1.471 2.710 1.00 0.39 C ATOM 526 C CYS A 37 -0.387 2.321 2.969 1.00 0.36 C ATOM 527 O CYS A 37 -1.078 2.139 3.975 1.00 0.44 O ATOM 528 CB CYS A 37 0.621 0.027 3.168 1.00 0.49 C ATOM 529 SG CYS A 37 -0.790 -0.798 2.361 1.00 1.27 S ATOM 0 H CYS A 37 1.916 1.974 4.434 1.00 0.37 H new ATOM 0 HA CYS A 37 1.066 1.458 1.641 1.00 0.39 H new ATOM 0 HB2 CYS A 37 1.524 -0.553 2.977 1.00 0.49 H new ATOM 0 HB3 CYS A 37 0.461 0.022 4.246 1.00 0.49 H new ATOM 534 N LYS A 38 -0.644 3.274 2.081 1.00 0.32 N ATOM 535 CA LYS A 38 -1.761 4.194 2.239 1.00 0.34 C ATOM 536 C LYS A 38 -2.955 3.723 1.412 1.00 0.31 C ATOM 537 O LYS A 38 -2.786 3.129 0.350 1.00 0.40 O ATOM 538 CB LYS A 38 -1.326 5.600 1.814 1.00 0.41 C ATOM 539 CG LYS A 38 -2.280 6.710 2.216 1.00 0.61 C ATOM 540 CD LYS A 38 -3.250 7.036 1.101 1.00 0.83 C ATOM 541 CE LYS A 38 -4.112 8.247 1.418 1.00 0.71 C ATOM 542 NZ LYS A 38 -4.945 8.039 2.630 1.00 1.49 N ATOM 0 H LYS A 38 -0.089 3.429 1.239 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.065 4.220 3.285 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.347 5.808 2.245 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -1.207 5.616 0.731 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -2.834 6.411 3.106 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -1.712 7.602 2.479 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -2.694 7.220 0.182 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -3.892 6.174 0.918 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -3.473 9.118 1.563 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -4.758 8.464 0.567 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -5.566 8.862 2.770 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -5.525 7.184 2.510 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -4.328 7.925 3.460 1.00 1.49 H new ATOM 556 N CYS A 39 -4.153 4.005 1.897 1.00 0.27 N ATOM 557 CA CYS A 39 -5.375 3.563 1.235 1.00 0.23 C ATOM 558 C CYS A 39 -6.202 4.760 0.786 1.00 0.29 C ATOM 559 O CYS A 39 -6.119 5.836 1.380 1.00 0.36 O ATOM 560 CB CYS A 39 -6.205 2.702 2.183 1.00 0.21 C ATOM 561 SG CYS A 39 -5.263 1.390 3.027 1.00 0.32 S ATOM 0 H CYS A 39 -4.308 4.541 2.751 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.096 2.975 0.361 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.661 3.346 2.935 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -7.018 2.244 1.620 1.00 0.21 H new ATOM 566 N TYR A 40 -7.011 4.577 -0.246 1.00 0.30 N ATOM 567 CA TYR A 40 -7.838 5.652 -0.758 1.00 0.39 C ATOM 568 C TYR A 40 -9.276 5.178 -0.898 1.00 0.44 C ATOM 569 O TYR A 40 -10.173 5.823 -0.315 1.00 1.15 O ATOM 570 CB TYR A 40 -7.285 6.187 -2.091 1.00 0.46 C ATOM 571 CG TYR A 40 -6.824 5.113 -3.058 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.515 4.654 -3.056 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.707 4.560 -3.974 1.00 0.46 C ATOM 574 CE1 TYR A 40 -5.097 3.680 -3.945 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.299 3.583 -4.863 1.00 0.49 C ATOM 576 CZ TYR A 40 -5.963 3.136 -4.818 1.00 0.51 C ATOM 577 OH TYR A 40 -5.579 2.187 -5.742 1.00 0.58 O ATOM 578 OXT TYR A 40 -9.497 4.131 -1.533 1.00 1.15 O ATOM 0 H TYR A 40 -7.111 3.692 -0.744 1.00 0.30 H new ATOM 0 HA TYR A 40 -7.819 6.479 -0.049 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -8.056 6.787 -2.575 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.448 6.853 -1.881 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -4.810 5.064 -2.348 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -8.732 4.899 -3.993 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -4.067 3.354 -3.938 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -7.992 3.169 -5.580 1.00 0.49 H new ATOM 0 HH TYR A 40 -5.492 1.317 -5.300 1.00 0.58 H new