USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 THR OG1 : rot 128:sc= 1.32 USER MOD Single : A 3 THR OG1 : rot -114:sc= 0.121 USER MOD Single : A 5 TYR OH : rot -162:sc= -0.471 USER MOD Single : A 8 LYS NZ :NH3+ -173:sc=-0.00972 (180deg=-0.0846) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 41:sc= -0.37! USER MOD Single : A 17 THR OG1 : rot 76:sc= -0.969 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.47 X(o=-0.47,f=-0.064) USER MOD Single : A 26 TYR OH : rot -15:sc= 0.795 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.677 0.751 7.311 1.00 1.13 N ATOM 11 CA THR A 2 0.014 -0.316 6.584 1.00 0.62 C ATOM 12 C THR A 2 0.940 -0.920 5.528 1.00 0.47 C ATOM 13 O THR A 2 0.925 -0.517 4.364 1.00 0.51 O ATOM 14 CB THR A 2 -1.281 0.202 5.922 1.00 0.67 C ATOM 15 OG1 THR A 2 -1.053 1.486 5.332 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.410 0.304 6.935 1.00 1.00 C ATOM 0 HA THR A 2 -0.245 -1.097 7.299 1.00 0.62 H new ATOM 0 HB THR A 2 -1.570 -0.510 5.149 1.00 0.67 H new ATOM 0 HG1 THR A 2 -1.354 1.476 4.399 1.00 1.13 H new ATOM 0 HG21 THR A 2 -3.310 0.671 6.441 1.00 1.00 H new ATOM 0 HG22 THR A 2 -2.606 -0.680 7.362 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.125 0.994 7.729 1.00 1.00 H new ATOM 24 N THR A 3 1.763 -1.876 5.943 1.00 0.58 N ATOM 25 CA THR A 3 2.668 -2.543 5.022 1.00 0.55 C ATOM 26 C THR A 3 1.900 -3.558 4.174 1.00 0.43 C ATOM 27 O THR A 3 0.899 -4.130 4.616 1.00 0.53 O ATOM 28 CB THR A 3 3.837 -3.232 5.768 1.00 0.70 C ATOM 29 OG1 THR A 3 4.808 -3.710 4.834 1.00 1.12 O ATOM 30 CG2 THR A 3 3.353 -4.392 6.623 1.00 0.98 C ATOM 0 H THR A 3 1.821 -2.204 6.907 1.00 0.58 H new ATOM 0 HA THR A 3 3.099 -1.785 4.368 1.00 0.55 H new ATOM 0 HB THR A 3 4.288 -2.486 6.423 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.838 -4.689 4.865 1.00 1.12 H new ATOM 0 HG21 THR A 3 4.202 -4.849 7.130 1.00 0.98 H new ATOM 0 HG22 THR A 3 2.642 -4.026 7.364 1.00 0.98 H new ATOM 0 HG23 THR A 3 2.867 -5.133 5.989 1.00 0.98 H new ATOM 38 N CYS A 4 2.352 -3.762 2.950 1.00 0.39 N ATOM 39 CA CYS A 4 1.652 -4.620 2.012 1.00 0.45 C ATOM 40 C CYS A 4 2.632 -5.266 1.042 1.00 0.38 C ATOM 41 O CYS A 4 3.286 -4.585 0.261 1.00 0.51 O ATOM 42 CB CYS A 4 0.603 -3.800 1.261 1.00 0.73 C ATOM 43 SG CYS A 4 -0.132 -4.637 -0.177 1.00 1.01 S ATOM 0 H CYS A 4 3.205 -3.343 2.581 1.00 0.39 H new ATOM 0 HA CYS A 4 1.152 -5.419 2.560 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.194 -3.533 1.955 1.00 0.73 H new ATOM 0 HB3 CYS A 4 1.061 -2.869 0.927 1.00 0.73 H new ATOM 48 N TYR A 5 2.744 -6.584 1.106 1.00 0.47 N ATOM 49 CA TYR A 5 3.679 -7.310 0.260 1.00 0.50 C ATOM 50 C TYR A 5 2.981 -7.871 -0.969 1.00 0.61 C ATOM 51 O TYR A 5 2.190 -8.814 -0.868 1.00 0.85 O ATOM 52 CB TYR A 5 4.336 -8.458 1.036 1.00 0.58 C ATOM 53 CG TYR A 5 5.299 -8.016 2.114 1.00 0.56 C ATOM 54 CD1 TYR A 5 4.831 -7.446 3.292 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.670 -8.157 1.951 1.00 0.59 C ATOM 56 CE1 TYR A 5 5.709 -7.036 4.279 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.552 -7.753 2.933 1.00 0.66 C ATOM 58 CZ TYR A 5 7.073 -7.214 4.099 1.00 0.70 C ATOM 59 OH TYR A 5 7.943 -6.792 5.077 1.00 0.81 O ATOM 0 H TYR A 5 2.199 -7.173 1.735 1.00 0.47 H new ATOM 0 HA TYR A 5 4.447 -6.605 -0.058 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.554 -9.066 1.492 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.868 -9.098 0.332 1.00 0.58 H new ATOM 0 HD1 TYR A 5 3.768 -7.322 3.439 1.00 0.63 H new ATOM 0 HD2 TYR A 5 7.054 -8.591 1.039 1.00 0.59 H new ATOM 0 HE1 TYR A 5 5.335 -6.580 5.184 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.616 -7.861 2.783 1.00 0.66 H new ATOM 0 HH TYR A 5 8.846 -6.721 4.703 1.00 0.81 H new ATOM 69 N CYS A 6 3.274 -7.298 -2.127 1.00 0.51 N ATOM 70 CA CYS A 6 2.815 -7.868 -3.382 1.00 0.62 C ATOM 71 C CYS A 6 3.829 -8.901 -3.843 1.00 0.70 C ATOM 72 O CYS A 6 4.874 -8.563 -4.413 1.00 0.69 O ATOM 73 CB CYS A 6 2.607 -6.789 -4.452 1.00 0.61 C ATOM 74 SG CYS A 6 1.177 -5.696 -4.136 1.00 1.20 S ATOM 0 H CYS A 6 3.824 -6.444 -2.222 1.00 0.51 H new ATOM 0 HA CYS A 6 1.847 -8.343 -3.225 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.509 -6.180 -4.520 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.475 -7.272 -5.420 1.00 0.61 H new ATOM 79 N GLY A 7 3.528 -10.159 -3.558 1.00 0.85 N ATOM 80 CA GLY A 7 4.476 -11.224 -3.796 1.00 0.97 C ATOM 81 C GLY A 7 5.734 -11.040 -2.976 1.00 0.93 C ATOM 82 O GLY A 7 5.703 -11.124 -1.745 1.00 1.01 O ATOM 0 H GLY A 7 2.637 -10.461 -3.163 1.00 0.85 H new ATOM 0 HA2 GLY A 7 4.018 -12.182 -3.551 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.732 -11.255 -4.855 1.00 0.97 H new ATOM 86 N LYS A 8 6.829 -10.756 -3.658 1.00 0.91 N ATOM 87 CA LYS A 8 8.109 -10.560 -3.005 1.00 0.94 C ATOM 88 C LYS A 8 8.317 -9.099 -2.622 1.00 0.79 C ATOM 89 O LYS A 8 9.095 -8.794 -1.715 1.00 0.86 O ATOM 90 CB LYS A 8 9.243 -11.003 -3.937 1.00 1.16 C ATOM 91 CG LYS A 8 9.342 -10.166 -5.207 1.00 1.65 C ATOM 92 CD LYS A 8 10.558 -10.539 -6.038 1.00 2.18 C ATOM 93 CE LYS A 8 10.700 -9.638 -7.257 1.00 3.07 C ATOM 94 NZ LYS A 8 9.546 -9.753 -8.188 1.00 3.65 N ATOM 0 H LYS A 8 6.856 -10.655 -4.673 1.00 0.91 H new ATOM 0 HA LYS A 8 8.116 -11.162 -2.096 1.00 0.94 H new ATOM 0 HB2 LYS A 8 10.189 -10.947 -3.399 1.00 1.16 H new ATOM 0 HB3 LYS A 8 9.093 -12.048 -4.210 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.439 -10.302 -5.803 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.393 -9.110 -4.943 1.00 1.65 H new ATOM 0 HD2 LYS A 8 11.456 -10.466 -5.424 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.475 -11.577 -6.360 1.00 2.18 H new ATOM 0 HE2 LYS A 8 10.797 -8.603 -6.930 1.00 3.07 H new ATOM 0 HE3 LYS A 8 11.618 -9.892 -7.788 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 9.744 -9.213 -9.055 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 9.394 -10.753 -8.430 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 8.692 -9.373 -7.731 1.00 3.65 H new ATOM 108 N THR A 9 7.621 -8.200 -3.299 1.00 0.66 N ATOM 109 CA THR A 9 7.922 -6.786 -3.188 1.00 0.55 C ATOM 110 C THR A 9 7.095 -6.119 -2.093 1.00 0.42 C ATOM 111 O THR A 9 5.860 -6.106 -2.142 1.00 0.42 O ATOM 112 CB THR A 9 7.683 -6.073 -4.529 1.00 0.55 C ATOM 113 OG1 THR A 9 8.061 -6.940 -5.612 1.00 0.72 O ATOM 114 CG2 THR A 9 8.496 -4.788 -4.599 1.00 0.50 C ATOM 0 H THR A 9 6.849 -8.424 -3.927 1.00 0.66 H new ATOM 0 HA THR A 9 8.975 -6.700 -2.919 1.00 0.55 H new ATOM 0 HB THR A 9 6.625 -5.826 -4.610 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.906 -6.484 -6.465 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.316 -4.295 -5.554 1.00 0.50 H new ATOM 0 HG22 THR A 9 8.199 -4.125 -3.787 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.556 -5.023 -4.506 1.00 0.50 H new ATOM 122 N ILE A 10 7.787 -5.581 -1.096 1.00 0.39 N ATOM 123 CA ILE A 10 7.131 -4.871 -0.012 1.00 0.32 C ATOM 124 C ILE A 10 6.735 -3.463 -0.446 1.00 0.24 C ATOM 125 O ILE A 10 7.562 -2.676 -0.914 1.00 0.31 O ATOM 126 CB ILE A 10 8.014 -4.804 1.261 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.337 -3.940 2.334 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.408 -4.277 0.940 1.00 0.56 C ATOM 129 CD1 ILE A 10 8.158 -3.766 3.596 1.00 1.06 C ATOM 0 H ILE A 10 8.803 -5.625 -1.018 1.00 0.39 H new ATOM 0 HA ILE A 10 6.232 -5.435 0.236 1.00 0.32 H new ATOM 0 HB ILE A 10 8.126 -5.816 1.650 1.00 0.46 H new ATOM 0 HG12 ILE A 10 7.124 -2.957 1.913 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.379 -4.389 2.596 1.00 0.64 H new ATOM 0 HG21 ILE A 10 10.003 -4.242 1.853 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.889 -4.937 0.218 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.330 -3.275 0.519 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.610 -3.143 4.303 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.349 -4.742 4.043 1.00 1.06 H new ATOM 0 HD13 ILE A 10 9.106 -3.288 3.350 1.00 1.06 H new ATOM 141 N GLY A 11 5.459 -3.171 -0.318 1.00 0.22 N ATOM 142 CA GLY A 11 4.959 -1.857 -0.622 1.00 0.32 C ATOM 143 C GLY A 11 4.121 -1.320 0.512 1.00 0.28 C ATOM 144 O GLY A 11 4.098 -1.897 1.602 1.00 0.36 O ATOM 0 H GLY A 11 4.749 -3.833 -0.004 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.793 -1.182 -0.813 1.00 0.32 H new ATOM 0 HA3 GLY A 11 4.363 -1.893 -1.534 1.00 0.32 H new ATOM 148 N ILE A 12 3.434 -0.223 0.268 1.00 0.25 N ATOM 149 CA ILE A 12 2.621 0.399 1.291 1.00 0.25 C ATOM 150 C ILE A 12 1.161 0.458 0.836 1.00 0.22 C ATOM 151 O ILE A 12 0.861 0.826 -0.304 1.00 0.22 O ATOM 152 CB ILE A 12 3.184 1.803 1.662 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.415 2.448 2.836 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.201 2.722 0.449 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.166 3.206 2.437 1.00 0.29 C ATOM 0 H ILE A 12 3.423 0.257 -0.632 1.00 0.25 H new ATOM 0 HA ILE A 12 2.657 -0.205 2.198 1.00 0.25 H new ATOM 0 HB ILE A 12 4.212 1.658 1.995 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.138 1.667 3.544 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.085 3.130 3.360 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.598 3.696 0.736 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.830 2.288 -0.328 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.186 2.842 0.069 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.694 3.623 3.326 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.433 4.013 1.755 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.471 2.528 1.942 1.00 0.29 H new ATOM 167 N TYR A 13 0.268 0.057 1.728 1.00 0.24 N ATOM 168 CA TYR A 13 -1.154 -0.024 1.434 1.00 0.23 C ATOM 169 C TYR A 13 -1.852 1.299 1.733 1.00 0.21 C ATOM 170 O TYR A 13 -2.060 1.664 2.890 1.00 0.26 O ATOM 171 CB TYR A 13 -1.773 -1.170 2.249 1.00 0.28 C ATOM 172 CG TYR A 13 -3.288 -1.199 2.276 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.010 -0.966 1.114 1.00 0.53 C ATOM 174 CD2 TYR A 13 -3.993 -1.436 3.450 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.389 -0.977 1.114 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.377 -1.451 3.458 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.067 -1.285 2.364 1.00 0.64 C ATOM 178 OH TYR A 13 -7.445 -1.221 2.286 1.00 0.80 O ATOM 0 H TYR A 13 0.510 -0.222 2.679 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.288 -0.227 0.371 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.415 -2.117 1.844 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.409 -1.103 3.274 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.482 -0.772 0.192 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.453 -1.611 4.369 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -5.948 -0.764 0.215 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -5.897 -1.604 4.392 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.744 -1.619 1.442 1.00 0.80 H new ATOM 188 N TRP A 14 -2.203 2.016 0.681 1.00 0.20 N ATOM 189 CA TRP A 14 -2.902 3.281 0.817 1.00 0.20 C ATOM 190 C TRP A 14 -4.404 3.050 0.887 1.00 0.21 C ATOM 191 O TRP A 14 -5.061 2.903 -0.142 1.00 0.27 O ATOM 192 CB TRP A 14 -2.588 4.202 -0.362 1.00 0.23 C ATOM 193 CG TRP A 14 -1.143 4.586 -0.470 1.00 0.23 C ATOM 194 CD1 TRP A 14 -0.168 3.915 -1.147 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.514 5.737 0.102 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.029 4.574 -1.029 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.844 5.696 -0.262 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.969 6.795 0.895 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.750 6.676 0.134 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.070 7.769 1.285 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.278 7.702 0.907 1.00 0.47 C ATOM 0 H TRP A 14 -2.014 1.742 -0.283 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.564 3.755 1.739 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.892 3.709 -1.285 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.188 5.108 -0.272 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.317 2.997 -1.697 1.00 0.28 H new ATOM 0 HE1 TRP A 14 1.913 4.278 -1.444 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.004 6.850 1.197 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.789 6.628 -0.158 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.411 8.595 1.891 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.958 8.476 1.232 1.00 0.47 H new ATOM 212 N PHE A 15 -4.944 2.991 2.093 1.00 0.32 N ATOM 213 CA PHE A 15 -6.386 2.869 2.269 1.00 0.38 C ATOM 214 C PHE A 15 -7.039 4.234 2.069 1.00 0.41 C ATOM 215 O PHE A 15 -6.858 5.142 2.885 1.00 0.57 O ATOM 216 CB PHE A 15 -6.717 2.319 3.662 1.00 0.46 C ATOM 217 CG PHE A 15 -8.194 2.207 3.943 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.918 1.117 3.484 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.858 3.188 4.666 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.272 1.009 3.739 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.212 3.081 4.921 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.918 2.009 4.464 1.00 0.75 C ATOM 0 H PHE A 15 -4.411 3.025 2.962 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.776 2.170 1.529 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.262 1.335 3.770 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.263 2.965 4.414 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.418 0.343 2.921 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.311 4.044 5.033 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.826 0.155 3.379 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.714 3.852 5.486 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.977 1.934 4.663 1.00 0.75 H new ATOM 232 N GLY A 16 -7.768 4.387 0.973 1.00 0.50 N ATOM 233 CA GLY A 16 -8.422 5.647 0.685 1.00 0.60 C ATOM 234 C GLY A 16 -8.251 6.061 -0.760 1.00 0.65 C ATOM 235 O GLY A 16 -9.231 6.180 -1.498 1.00 1.07 O ATOM 0 H GLY A 16 -7.919 3.658 0.276 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.484 5.564 0.914 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.015 6.422 1.334 1.00 0.60 H new ATOM 239 N THR A 17 -7.010 6.265 -1.178 1.00 0.46 N ATOM 240 CA THR A 17 -6.731 6.650 -2.552 1.00 0.47 C ATOM 241 C THR A 17 -6.603 5.416 -3.439 1.00 0.50 C ATOM 242 O THR A 17 -6.393 4.307 -2.951 1.00 0.57 O ATOM 243 CB THR A 17 -5.449 7.513 -2.667 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.201 7.839 -4.041 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.235 6.797 -2.089 1.00 0.47 C ATOM 0 H THR A 17 -6.184 6.171 -0.587 1.00 0.46 H new ATOM 0 HA THR A 17 -7.572 7.255 -2.890 1.00 0.47 H new ATOM 0 HB THR A 17 -5.612 8.424 -2.092 1.00 0.48 H new ATOM 0 HG1 THR A 17 -5.821 8.542 -4.327 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.356 7.434 -2.188 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.409 6.579 -1.035 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.071 5.865 -2.630 1.00 0.47 H new ATOM 253 N LYS A 18 -6.756 5.619 -4.737 1.00 0.58 N ATOM 254 CA LYS A 18 -6.628 4.544 -5.706 1.00 0.69 C ATOM 255 C LYS A 18 -5.450 4.825 -6.627 1.00 0.64 C ATOM 256 O LYS A 18 -5.279 4.171 -7.660 1.00 0.71 O ATOM 257 CB LYS A 18 -7.918 4.410 -6.523 1.00 0.91 C ATOM 258 CG LYS A 18 -8.202 5.612 -7.411 1.00 1.70 C ATOM 259 CD LYS A 18 -9.522 5.471 -8.146 1.00 2.32 C ATOM 260 CE LYS A 18 -10.701 5.556 -7.195 1.00 3.29 C ATOM 261 NZ LYS A 18 -11.997 5.521 -7.921 1.00 3.98 N ATOM 0 H LYS A 18 -6.971 6.528 -5.147 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.454 3.606 -5.178 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -7.854 3.517 -7.144 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.757 4.265 -5.842 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -8.219 6.517 -6.803 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -7.394 5.729 -8.134 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -9.605 6.253 -8.900 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -9.546 4.517 -8.672 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -10.658 4.728 -6.487 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -10.634 6.476 -6.614 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -12.779 5.581 -7.238 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -12.049 6.325 -8.578 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -12.072 4.632 -8.455 1.00 3.98 H new ATOM 275 N THR A 19 -4.644 5.809 -6.255 1.00 0.62 N ATOM 276 CA THR A 19 -3.493 6.187 -7.054 1.00 0.69 C ATOM 277 C THR A 19 -2.243 6.250 -6.184 1.00 0.60 C ATOM 278 O THR A 19 -2.308 6.598 -5.005 1.00 0.89 O ATOM 279 CB THR A 19 -3.724 7.547 -7.757 1.00 0.84 C ATOM 280 OG1 THR A 19 -2.628 7.858 -8.630 1.00 1.60 O ATOM 281 CG2 THR A 19 -3.890 8.668 -6.744 1.00 1.50 C ATOM 0 H THR A 19 -4.768 6.359 -5.405 1.00 0.62 H new ATOM 0 HA THR A 19 -3.352 5.427 -7.823 1.00 0.69 H new ATOM 0 HB THR A 19 -4.640 7.461 -8.341 1.00 0.84 H new ATOM 0 HG1 THR A 19 -2.792 8.720 -9.067 1.00 1.60 H new ATOM 0 HG21 THR A 19 -4.051 9.611 -7.267 1.00 1.50 H new ATOM 0 HG22 THR A 19 -4.748 8.457 -6.105 1.00 1.50 H new ATOM 0 HG23 THR A 19 -2.991 8.741 -6.132 1.00 1.50 H new ATOM 289 N CYS A 20 -1.111 5.891 -6.765 1.00 0.60 N ATOM 290 CA CYS A 20 0.150 5.950 -6.052 1.00 0.62 C ATOM 291 C CYS A 20 0.712 7.362 -6.100 1.00 0.52 C ATOM 292 O CYS A 20 0.853 7.940 -7.179 1.00 0.65 O ATOM 293 CB CYS A 20 1.152 4.964 -6.653 1.00 0.87 C ATOM 294 SG CYS A 20 0.631 3.225 -6.533 1.00 0.91 S ATOM 0 H CYS A 20 -1.041 5.557 -7.726 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.026 5.674 -5.012 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.310 5.215 -7.702 1.00 0.87 H new ATOM 0 HB3 CYS A 20 2.111 5.082 -6.149 1.00 0.87 H new ATOM 299 N PRO A 21 0.997 7.944 -4.925 1.00 0.45 N ATOM 300 CA PRO A 21 1.619 9.264 -4.829 1.00 0.56 C ATOM 301 C PRO A 21 2.952 9.298 -5.569 1.00 0.71 C ATOM 302 O PRO A 21 3.916 8.637 -5.166 1.00 0.82 O ATOM 303 CB PRO A 21 1.824 9.465 -3.325 1.00 0.62 C ATOM 304 CG PRO A 21 0.854 8.537 -2.674 1.00 0.51 C ATOM 305 CD PRO A 21 0.716 7.364 -3.601 1.00 0.49 C ATOM 0 HA PRO A 21 1.010 10.047 -5.280 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.848 9.234 -3.032 1.00 0.62 H new ATOM 0 HB3 PRO A 21 1.635 10.499 -3.036 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.214 8.220 -1.695 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.108 9.025 -2.517 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.420 6.570 -3.352 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.283 6.931 -3.555 1.00 0.49 H new ATOM 313 N SER A 22 3.001 10.076 -6.643 1.00 0.99 N ATOM 314 CA SER A 22 4.142 10.090 -7.553 1.00 1.26 C ATOM 315 C SER A 22 5.323 10.877 -6.978 1.00 1.32 C ATOM 316 O SER A 22 5.967 11.658 -7.684 1.00 1.83 O ATOM 317 CB SER A 22 3.717 10.699 -8.891 1.00 1.68 C ATOM 318 OG SER A 22 2.471 10.170 -9.327 1.00 2.07 O ATOM 0 H SER A 22 2.252 10.715 -6.909 1.00 0.99 H new ATOM 0 HA SER A 22 4.471 9.061 -7.695 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.640 11.782 -8.792 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.481 10.501 -9.642 1.00 1.68 H new ATOM 0 HG SER A 22 2.224 10.578 -10.183 1.00 2.07 H new ATOM 324 N ASN A 23 5.606 10.671 -5.702 1.00 1.04 N ATOM 325 CA ASN A 23 6.714 11.350 -5.050 1.00 1.20 C ATOM 326 C ASN A 23 7.617 10.349 -4.334 1.00 1.07 C ATOM 327 O ASN A 23 8.428 10.722 -3.487 1.00 1.27 O ATOM 328 CB ASN A 23 6.202 12.428 -4.079 1.00 1.39 C ATOM 329 CG ASN A 23 5.302 11.883 -2.979 1.00 1.32 C ATOM 330 OD1 ASN A 23 4.096 11.731 -3.164 1.00 1.83 O ATOM 331 ND2 ASN A 23 5.875 11.606 -1.818 1.00 1.61 N ATOM 0 H ASN A 23 5.083 10.038 -5.097 1.00 1.04 H new ATOM 0 HA ASN A 23 7.307 11.847 -5.818 1.00 1.20 H new ATOM 0 HB2 ASN A 23 7.056 12.929 -3.623 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.654 13.183 -4.644 1.00 1.39 H new ATOM 0 HD21 ASN A 23 5.313 11.255 -1.043 1.00 1.61 H new ATOM 0 HD22 ASN A 23 6.879 11.744 -1.699 1.00 1.61 H new ATOM 338 N ARG A 24 7.484 9.069 -4.684 1.00 0.95 N ATOM 339 CA ARG A 24 8.371 8.034 -4.148 1.00 1.02 C ATOM 340 C ARG A 24 9.074 7.280 -5.269 1.00 1.13 C ATOM 341 O ARG A 24 10.270 6.998 -5.187 1.00 1.71 O ATOM 342 CB ARG A 24 7.620 7.031 -3.263 1.00 1.06 C ATOM 343 CG ARG A 24 7.481 7.457 -1.811 1.00 1.42 C ATOM 344 CD ARG A 24 6.334 8.430 -1.606 1.00 1.41 C ATOM 345 NE ARG A 24 6.357 9.033 -0.270 1.00 2.03 N ATOM 346 CZ ARG A 24 5.743 8.526 0.798 1.00 2.71 C ATOM 347 NH1 ARG A 24 5.163 7.335 0.734 1.00 3.19 N ATOM 348 NH2 ARG A 24 5.737 9.202 1.939 1.00 3.39 N ATOM 0 H ARG A 24 6.776 8.725 -5.332 1.00 0.95 H new ATOM 0 HA ARG A 24 9.110 8.550 -3.535 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.625 6.871 -3.679 1.00 1.06 H new ATOM 0 HB3 ARG A 24 8.138 6.073 -3.300 1.00 1.06 H new ATOM 0 HG2 ARG A 24 7.323 6.576 -1.189 1.00 1.42 H new ATOM 0 HG3 ARG A 24 8.411 7.919 -1.479 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.386 9.216 -2.359 1.00 1.41 H new ATOM 0 HD3 ARG A 24 5.387 7.910 -1.753 1.00 1.41 H new ATOM 0 HE ARG A 24 6.879 9.901 -0.150 1.00 2.03 H new ATOM 0 HH11 ARG A 24 5.186 6.803 -0.136 1.00 3.19 H new ATOM 0 HH12 ARG A 24 4.694 6.951 1.555 1.00 3.19 H new ATOM 0 HH21 ARG A 24 6.202 10.108 1.997 1.00 3.39 H new ATOM 0 HH22 ARG A 24 5.268 8.816 2.758 1.00 3.39 H new ATOM 362 N GLY A 25 8.328 6.962 -6.318 1.00 0.93 N ATOM 363 CA GLY A 25 8.882 6.201 -7.416 1.00 1.10 C ATOM 364 C GLY A 25 8.366 4.776 -7.438 1.00 0.81 C ATOM 365 O GLY A 25 9.078 3.863 -7.851 1.00 0.78 O ATOM 0 H GLY A 25 7.347 7.219 -6.427 1.00 0.93 H new ATOM 0 HA2 GLY A 25 8.634 6.691 -8.358 1.00 1.10 H new ATOM 0 HA3 GLY A 25 9.969 6.192 -7.338 1.00 1.10 H new ATOM 369 N TYR A 26 7.123 4.590 -6.993 1.00 0.71 N ATOM 370 CA TYR A 26 6.504 3.266 -6.961 1.00 0.50 C ATOM 371 C TYR A 26 6.521 2.633 -8.349 1.00 0.49 C ATOM 372 O TYR A 26 6.144 3.266 -9.338 1.00 0.71 O ATOM 373 CB TYR A 26 5.060 3.360 -6.463 1.00 0.51 C ATOM 374 CG TYR A 26 4.913 3.977 -5.091 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.407 3.330 -3.963 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.291 5.209 -4.922 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.283 3.893 -2.709 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.164 5.775 -3.668 1.00 2.02 C ATOM 379 CZ TYR A 26 4.619 5.110 -2.569 1.00 2.61 C ATOM 380 OH TYR A 26 4.546 5.672 -1.315 1.00 3.45 O ATOM 0 H TYR A 26 6.525 5.341 -6.649 1.00 0.71 H new ATOM 0 HA TYR A 26 7.079 2.642 -6.276 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.480 3.946 -7.176 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.628 2.359 -6.447 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.895 2.373 -4.070 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.901 5.731 -5.783 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.697 3.395 -1.845 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.704 6.746 -3.559 1.00 2.02 H new ATOM 0 HH TYR A 26 4.780 5.000 -0.641 1.00 3.45 H new ATOM 390 N THR A 27 6.962 1.386 -8.415 1.00 0.41 N ATOM 391 CA THR A 27 7.113 0.688 -9.681 1.00 0.53 C ATOM 392 C THR A 27 5.800 0.047 -10.109 1.00 0.45 C ATOM 393 O THR A 27 5.426 0.089 -11.280 1.00 0.67 O ATOM 394 CB THR A 27 8.199 -0.398 -9.580 1.00 0.66 C ATOM 395 OG1 THR A 27 9.382 0.163 -8.999 1.00 1.18 O ATOM 396 CG2 THR A 27 8.528 -0.973 -10.949 1.00 1.33 C ATOM 0 H THR A 27 7.223 0.833 -7.599 1.00 0.41 H new ATOM 0 HA THR A 27 7.410 1.424 -10.428 1.00 0.53 H new ATOM 0 HB THR A 27 7.821 -1.205 -8.952 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.073 -0.528 -8.933 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.298 -1.738 -10.847 1.00 1.33 H new ATOM 0 HG22 THR A 27 7.632 -1.416 -11.382 1.00 1.33 H new ATOM 0 HG23 THR A 27 8.891 -0.178 -11.600 1.00 1.33 H new ATOM 404 N GLY A 28 5.091 -0.527 -9.152 1.00 0.29 N ATOM 405 CA GLY A 28 3.846 -1.189 -9.455 1.00 0.31 C ATOM 406 C GLY A 28 2.812 -0.946 -8.385 1.00 0.29 C ATOM 407 O GLY A 28 3.146 -0.497 -7.283 1.00 0.35 O ATOM 0 H GLY A 28 5.358 -0.545 -8.168 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.468 -0.833 -10.414 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.019 -2.260 -9.558 1.00 0.31 H new ATOM 411 N SER A 29 1.562 -1.244 -8.691 1.00 0.31 N ATOM 412 CA SER A 29 0.494 -1.037 -7.737 1.00 0.34 C ATOM 413 C SER A 29 -0.515 -2.178 -7.791 1.00 0.37 C ATOM 414 O SER A 29 -0.929 -2.616 -8.867 1.00 0.52 O ATOM 415 CB SER A 29 -0.195 0.306 -7.990 1.00 0.43 C ATOM 416 OG SER A 29 -0.706 0.394 -9.310 1.00 0.96 O ATOM 0 H SER A 29 1.265 -1.628 -9.588 1.00 0.31 H new ATOM 0 HA SER A 29 0.929 -1.020 -6.738 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.008 0.438 -7.276 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.514 1.116 -7.820 1.00 0.43 H new ATOM 0 HG SER A 29 -1.140 1.263 -9.435 1.00 0.96 H new ATOM 422 N CYS A 30 -0.895 -2.658 -6.622 1.00 0.34 N ATOM 423 CA CYS A 30 -1.873 -3.724 -6.503 1.00 0.40 C ATOM 424 C CYS A 30 -3.194 -3.149 -6.011 1.00 0.37 C ATOM 425 O CYS A 30 -3.285 -2.679 -4.873 1.00 0.43 O ATOM 426 CB CYS A 30 -1.372 -4.804 -5.536 1.00 0.55 C ATOM 427 SG CYS A 30 0.275 -5.476 -5.945 1.00 1.01 S ATOM 0 H CYS A 30 -0.535 -2.321 -5.729 1.00 0.34 H new ATOM 0 HA CYS A 30 -2.022 -4.182 -7.481 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -1.341 -4.387 -4.529 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -2.091 -5.623 -5.520 1.00 0.55 H new ATOM 432 N GLY A 31 -4.198 -3.140 -6.882 1.00 0.39 N ATOM 433 CA GLY A 31 -5.520 -2.691 -6.488 1.00 0.40 C ATOM 434 C GLY A 31 -6.028 -3.469 -5.293 1.00 0.40 C ATOM 435 O GLY A 31 -6.271 -4.670 -5.388 1.00 0.49 O ATOM 0 H GLY A 31 -4.119 -3.436 -7.855 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.489 -1.628 -6.247 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.211 -2.809 -7.323 1.00 0.40 H new ATOM 439 N TYR A 32 -6.179 -2.793 -4.168 1.00 0.38 N ATOM 440 CA TYR A 32 -6.499 -3.463 -2.921 1.00 0.42 C ATOM 441 C TYR A 32 -7.898 -3.077 -2.466 1.00 0.42 C ATOM 442 O TYR A 32 -8.473 -2.105 -2.960 1.00 0.41 O ATOM 443 CB TYR A 32 -5.467 -3.084 -1.857 1.00 0.47 C ATOM 444 CG TYR A 32 -5.174 -4.178 -0.851 1.00 0.63 C ATOM 445 CD1 TYR A 32 -4.205 -5.142 -1.096 1.00 1.00 C ATOM 446 CD2 TYR A 32 -5.885 -4.252 0.341 1.00 0.97 C ATOM 447 CE1 TYR A 32 -3.952 -6.148 -0.184 1.00 1.29 C ATOM 448 CE2 TYR A 32 -5.634 -5.253 1.259 1.00 1.30 C ATOM 449 CZ TYR A 32 -4.606 -6.175 1.000 1.00 1.34 C ATOM 450 OH TYR A 32 -4.422 -7.201 1.900 1.00 1.75 O ATOM 0 H TYR A 32 -6.085 -1.780 -4.093 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.471 -4.542 -3.073 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.537 -2.805 -2.353 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.821 -2.202 -1.323 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.640 -5.105 -2.015 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -6.646 -3.515 0.553 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -3.229 -6.916 -0.417 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -6.220 -5.326 2.163 1.00 1.30 H new ATOM 0 HH TYR A 32 -4.977 -7.044 2.693 1.00 1.75 H new ATOM 460 N PHE A 33 -8.438 -3.843 -1.533 1.00 0.48 N ATOM 461 CA PHE A 33 -9.771 -3.600 -1.007 1.00 0.54 C ATOM 462 C PHE A 33 -9.876 -2.191 -0.438 1.00 0.56 C ATOM 463 O PHE A 33 -9.327 -1.908 0.627 1.00 1.24 O ATOM 464 CB PHE A 33 -10.094 -4.625 0.081 1.00 0.64 C ATOM 465 CG PHE A 33 -9.907 -6.047 -0.367 1.00 1.00 C ATOM 466 CD1 PHE A 33 -10.784 -6.617 -1.276 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.861 -6.811 0.121 1.00 1.38 C ATOM 468 CE1 PHE A 33 -10.624 -7.925 -1.688 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.695 -8.121 -0.287 1.00 1.86 C ATOM 470 CZ PHE A 33 -9.546 -8.673 -1.197 1.00 1.96 C ATOM 0 H PHE A 33 -7.967 -4.648 -1.120 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.489 -3.699 -1.822 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.459 -4.438 0.947 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -11.125 -4.487 0.406 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.603 -6.031 -1.667 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -8.168 -6.379 0.828 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -11.323 -8.367 -2.382 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.886 -8.711 0.118 1.00 1.86 H new ATOM 0 HZ PHE A 33 -9.390 -9.685 -1.539 1.00 1.96 H new ATOM 480 N LEU A 34 -10.548 -1.310 -1.181 1.00 0.56 N ATOM 481 CA LEU A 34 -10.795 0.071 -0.755 1.00 0.53 C ATOM 482 C LEU A 34 -9.491 0.858 -0.640 1.00 0.43 C ATOM 483 O LEU A 34 -9.386 1.796 0.157 1.00 0.49 O ATOM 484 CB LEU A 34 -11.545 0.101 0.583 1.00 0.63 C ATOM 485 CG LEU A 34 -12.870 -0.666 0.612 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.479 -0.615 2.003 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.840 -0.107 -0.419 1.00 1.57 C ATOM 0 H LEU A 34 -10.937 -1.533 -2.097 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.414 0.544 -1.518 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -10.892 -0.306 1.355 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.741 1.140 0.847 1.00 0.63 H new ATOM 0 HG LEU A 34 -12.670 -1.707 0.359 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.420 -1.164 2.008 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.791 -1.066 2.718 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -13.663 0.423 2.282 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.774 -0.667 -0.381 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -14.037 0.943 -0.202 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.404 -0.196 -1.414 1.00 1.57 H new ATOM 499 N GLY A 35 -8.501 0.474 -1.436 1.00 0.34 N ATOM 500 CA GLY A 35 -7.231 1.167 -1.415 1.00 0.34 C ATOM 501 C GLY A 35 -6.292 0.676 -2.495 1.00 0.28 C ATOM 502 O GLY A 35 -6.699 -0.068 -3.388 1.00 0.33 O ATOM 0 H GLY A 35 -8.556 -0.304 -2.094 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.401 2.236 -1.542 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.762 1.033 -0.440 1.00 0.34 H new ATOM 506 N ILE A 36 -5.036 1.077 -2.418 1.00 0.24 N ATOM 507 CA ILE A 36 -4.054 0.658 -3.403 1.00 0.23 C ATOM 508 C ILE A 36 -2.726 0.300 -2.737 1.00 0.22 C ATOM 509 O ILE A 36 -2.232 1.017 -1.866 1.00 0.26 O ATOM 510 CB ILE A 36 -3.848 1.744 -4.487 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.854 1.274 -5.549 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.384 3.057 -3.864 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.757 2.206 -6.738 1.00 0.37 C ATOM 0 H ILE A 36 -4.673 1.689 -1.688 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.440 -0.236 -3.893 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.809 1.917 -4.971 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.868 1.174 -5.094 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.147 0.283 -5.897 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.247 3.803 -4.647 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.134 3.409 -3.155 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.439 2.899 -3.344 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.034 1.811 -7.452 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.733 2.287 -7.217 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.434 3.192 -6.402 1.00 0.37 H new ATOM 525 N CYS A 37 -2.179 -0.838 -3.126 1.00 0.24 N ATOM 526 CA CYS A 37 -0.909 -1.305 -2.601 1.00 0.27 C ATOM 527 C CYS A 37 0.220 -0.880 -3.531 1.00 0.24 C ATOM 528 O CYS A 37 0.439 -1.490 -4.574 1.00 0.33 O ATOM 529 CB CYS A 37 -0.942 -2.827 -2.455 1.00 0.37 C ATOM 530 SG CYS A 37 0.562 -3.548 -1.738 1.00 1.11 S ATOM 0 H CYS A 37 -2.602 -1.463 -3.813 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.735 -0.864 -1.620 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.794 -3.101 -1.832 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -1.110 -3.270 -3.437 1.00 0.37 H new ATOM 535 N CYS A 38 0.917 0.177 -3.164 1.00 0.23 N ATOM 536 CA CYS A 38 1.965 0.727 -4.012 1.00 0.25 C ATOM 537 C CYS A 38 3.338 0.234 -3.570 1.00 0.20 C ATOM 538 O CYS A 38 3.747 0.458 -2.431 1.00 0.21 O ATOM 539 CB CYS A 38 1.915 2.253 -3.971 1.00 0.35 C ATOM 540 SG CYS A 38 0.335 2.949 -4.544 1.00 1.14 S ATOM 0 H CYS A 38 0.779 0.675 -2.285 1.00 0.23 H new ATOM 0 HA CYS A 38 1.797 0.388 -5.034 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.100 2.586 -2.950 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.722 2.651 -4.587 1.00 0.35 H new ATOM 545 N TYR A 39 4.043 -0.432 -4.475 1.00 0.21 N ATOM 546 CA TYR A 39 5.351 -0.983 -4.161 1.00 0.21 C ATOM 547 C TYR A 39 6.390 -0.545 -5.193 1.00 0.25 C ATOM 548 O TYR A 39 6.051 -0.242 -6.340 1.00 0.29 O ATOM 549 CB TYR A 39 5.283 -2.516 -4.086 1.00 0.24 C ATOM 550 CG TYR A 39 4.897 -3.195 -5.389 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.857 -3.515 -6.343 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.570 -3.498 -5.671 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.501 -4.122 -7.534 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.210 -4.102 -6.858 1.00 0.41 C ATOM 555 CZ TYR A 39 4.202 -4.468 -7.761 1.00 0.46 C ATOM 556 OH TYR A 39 3.820 -5.004 -8.971 1.00 0.57 O ATOM 0 H TYR A 39 3.730 -0.603 -5.431 1.00 0.21 H new ATOM 0 HA TYR A 39 5.656 -0.599 -3.188 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.254 -2.895 -3.768 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.563 -2.798 -3.317 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.895 -3.286 -6.151 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.806 -3.256 -4.947 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.252 -4.322 -8.284 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.170 -4.288 -7.083 1.00 0.41 H new ATOM 0 HH TYR A 39 2.858 -5.192 -8.957 1.00 0.57 H new ATOM 566 N PRO A 40 7.671 -0.488 -4.797 1.00 0.28 N ATOM 567 CA PRO A 40 8.103 -0.788 -3.434 1.00 0.27 C ATOM 568 C PRO A 40 8.033 0.430 -2.518 1.00 0.31 C ATOM 569 O PRO A 40 8.102 1.572 -2.975 1.00 0.48 O ATOM 570 CB PRO A 40 9.550 -1.233 -3.628 1.00 0.45 C ATOM 571 CG PRO A 40 10.026 -0.526 -4.858 1.00 0.46 C ATOM 572 CD PRO A 40 8.808 -0.127 -5.657 1.00 0.36 C ATOM 0 HA PRO A 40 7.469 -1.533 -2.953 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.160 -0.970 -2.764 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.615 -2.314 -3.747 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.613 0.353 -4.591 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.674 -1.176 -5.446 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.813 0.939 -5.882 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.768 -0.654 -6.610 1.00 0.36 H new ATOM 580 N VAL A 41 7.880 0.179 -1.229 1.00 0.32 N ATOM 581 CA VAL A 41 7.859 1.255 -0.254 1.00 0.50 C ATOM 582 C VAL A 41 9.287 1.620 0.160 1.00 0.62 C ATOM 583 O VAL A 41 9.907 0.940 0.980 1.00 0.74 O ATOM 584 CB VAL A 41 6.994 0.897 0.984 1.00 0.68 C ATOM 585 CG1 VAL A 41 7.445 -0.403 1.639 1.00 1.31 C ATOM 586 CG2 VAL A 41 7.000 2.038 1.992 1.00 1.13 C ATOM 0 H VAL A 41 7.769 -0.755 -0.835 1.00 0.32 H new ATOM 0 HA VAL A 41 7.397 2.123 -0.724 1.00 0.50 H new ATOM 0 HB VAL A 41 5.973 0.746 0.634 1.00 0.68 H new ATOM 0 HG11 VAL A 41 6.812 -0.615 2.501 1.00 1.31 H new ATOM 0 HG12 VAL A 41 7.365 -1.219 0.921 1.00 1.31 H new ATOM 0 HG13 VAL A 41 8.481 -0.306 1.964 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.388 1.767 2.852 1.00 1.13 H new ATOM 0 HG22 VAL A 41 8.022 2.229 2.320 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.594 2.937 1.527 1.00 1.13 H new