USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 134 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 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 162:sc= -0.0791 (180deg=-0.49) USER MOD Single : A 5 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0247) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.367 K(o=-0.37,f=-1.7) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0307 USER MOD Single : A 13 SER OG : rot -119:sc= 0.142 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.508 0.931 12.287 1.00 12.31 N ATOM 2 CA ASP A 1 4.290 1.429 11.162 1.00 43.31 C ATOM 3 C ASP A 1 4.295 0.424 10.015 1.00 35.11 C ATOM 4 O ASP A 1 4.637 -0.745 10.200 1.00 1.53 O ATOM 5 CB ASP A 1 5.725 1.725 11.601 1.00 20.54 C ATOM 6 CG ASP A 1 6.556 2.339 10.493 1.00 63.13 C ATOM 7 OD1 ASP A 1 6.311 3.513 10.147 1.00 13.41 O ATOM 8 OD2 ASP A 1 7.452 1.644 9.968 1.00 41.00 O ATOM 0 H1 ASP A 1 3.519 1.632 13.055 1.00 12.31 H new ATOM 0 H2 ASP A 1 2.527 0.767 11.982 1.00 12.31 H new ATOM 0 H3 ASP A 1 3.919 0.038 12.627 1.00 12.31 H new ATOM 0 HA ASP A 1 3.827 2.351 10.812 1.00 43.31 H new ATOM 0 HB2 ASP A 1 5.708 2.402 12.455 1.00 20.54 H new ATOM 0 HB3 ASP A 1 6.197 0.801 11.935 1.00 20.54 H new ATOM 13 N CYS A 2 3.910 0.884 8.829 1.00 62.23 N ATOM 14 CA CYS A 2 3.867 0.026 7.652 1.00 21.12 C ATOM 15 C CYS A 2 4.117 0.833 6.381 1.00 73.23 C ATOM 16 O CYS A 2 3.552 1.911 6.196 1.00 64.31 O ATOM 17 CB CYS A 2 2.515 -0.684 7.562 1.00 50.53 C ATOM 18 SG CYS A 2 2.310 -1.705 6.067 1.00 72.31 S ATOM 0 H CYS A 2 3.623 1.848 8.658 1.00 62.23 H new ATOM 0 HA CYS A 2 4.656 -0.720 7.748 1.00 21.12 H new ATOM 0 HB2 CYS A 2 2.389 -1.316 8.441 1.00 50.53 H new ATOM 0 HB3 CYS A 2 1.722 0.063 7.591 1.00 50.53 H new ATOM 23 N LYS A 3 4.966 0.302 5.507 1.00 31.30 N ATOM 24 CA LYS A 3 5.289 0.971 4.252 1.00 64.51 C ATOM 25 C LYS A 3 4.121 0.892 3.276 1.00 34.21 C ATOM 26 O LYS A 3 3.398 -0.104 3.237 1.00 32.34 O ATOM 27 CB LYS A 3 6.536 0.342 3.623 1.00 13.21 C ATOM 28 CG LYS A 3 7.732 0.300 4.558 1.00 64.44 C ATOM 29 CD LYS A 3 8.817 -0.626 4.032 1.00 60.33 C ATOM 30 CE LYS A 3 9.495 -0.048 2.799 1.00 11.24 C ATOM 31 NZ LYS A 3 10.109 1.281 3.076 1.00 74.31 N ATOM 0 H LYS A 3 5.443 -0.589 5.645 1.00 31.30 H new ATOM 0 HA LYS A 3 5.487 2.021 4.469 1.00 64.51 H new ATOM 0 HB2 LYS A 3 6.299 -0.673 3.303 1.00 13.21 H new ATOM 0 HB3 LYS A 3 6.804 0.904 2.728 1.00 13.21 H new ATOM 0 HG2 LYS A 3 8.137 1.305 4.679 1.00 64.44 H new ATOM 0 HG3 LYS A 3 7.412 -0.035 5.545 1.00 64.44 H new ATOM 0 HD2 LYS A 3 9.560 -0.796 4.811 1.00 60.33 H new ATOM 0 HD3 LYS A 3 8.383 -1.596 3.789 1.00 60.33 H new ATOM 0 HE2 LYS A 3 10.264 -0.738 2.450 1.00 11.24 H new ATOM 0 HE3 LYS A 3 8.765 0.049 1.995 1.00 11.24 H new ATOM 0 HZ1 LYS A 3 10.805 1.503 2.336 1.00 74.31 H new ATOM 0 HZ2 LYS A 3 9.368 2.011 3.085 1.00 74.31 H new ATOM 0 HZ3 LYS A 3 10.583 1.258 4.001 1.00 74.31 H new ATOM 45 N ARG A 4 3.941 1.947 2.489 1.00 61.04 N ATOM 46 CA ARG A 4 2.859 1.997 1.512 1.00 2.12 C ATOM 47 C ARG A 4 2.948 0.822 0.543 1.00 73.03 C ATOM 48 O ARG A 4 3.905 0.703 -0.221 1.00 61.05 O ATOM 49 CB ARG A 4 2.904 3.316 0.737 1.00 64.40 C ATOM 50 CG ARG A 4 2.922 4.546 1.629 1.00 75.31 C ATOM 51 CD ARG A 4 2.834 5.826 0.813 1.00 5.44 C ATOM 52 NE ARG A 4 3.102 7.011 1.624 1.00 43.34 N ATOM 53 CZ ARG A 4 2.888 8.253 1.204 1.00 34.32 C ATOM 54 NH1 ARG A 4 2.404 8.471 -0.011 1.00 65.10 N ATOM 55 NH2 ARG A 4 3.157 9.280 2.000 1.00 31.24 N ATOM 0 H ARG A 4 4.530 2.779 2.508 1.00 61.04 H new ATOM 0 HA ARG A 4 1.913 1.932 2.050 1.00 2.12 H new ATOM 0 HB2 ARG A 4 3.790 3.325 0.103 1.00 64.40 H new ATOM 0 HB3 ARG A 4 2.039 3.369 0.076 1.00 64.40 H new ATOM 0 HG2 ARG A 4 2.088 4.501 2.329 1.00 75.31 H new ATOM 0 HG3 ARG A 4 3.836 4.553 2.222 1.00 75.31 H new ATOM 0 HD2 ARG A 4 3.547 5.781 -0.010 1.00 5.44 H new ATOM 0 HD3 ARG A 4 1.841 5.906 0.370 1.00 5.44 H new ATOM 0 HE ARG A 4 3.474 6.878 2.564 1.00 43.34 H new ATOM 0 HH11 ARG A 4 2.195 7.684 -0.626 1.00 65.10 H new ATOM 0 HH12 ARG A 4 2.241 9.426 -0.331 1.00 65.10 H new ATOM 0 HH21 ARG A 4 3.529 9.116 2.936 1.00 31.24 H new ATOM 0 HH22 ARG A 4 2.992 10.233 1.676 1.00 31.24 H new ATOM 69 N LYS A 5 1.941 -0.045 0.580 1.00 12.14 N ATOM 70 CA LYS A 5 1.903 -1.211 -0.294 1.00 21.35 C ATOM 71 C LYS A 5 1.733 -0.793 -1.751 1.00 63.52 C ATOM 72 O LYS A 5 0.883 0.036 -2.075 1.00 21.01 O ATOM 73 CB LYS A 5 0.761 -2.144 0.117 1.00 70.34 C ATOM 74 CG LYS A 5 0.965 -3.585 -0.322 1.00 62.12 C ATOM 75 CD LYS A 5 0.152 -4.546 0.528 1.00 61.33 C ATOM 76 CE LYS A 5 0.866 -4.883 1.828 1.00 53.10 C ATOM 77 NZ LYS A 5 1.974 -5.856 1.617 1.00 1.23 N ATOM 0 H LYS A 5 1.140 0.038 1.206 1.00 12.14 H new ATOM 0 HA LYS A 5 2.851 -1.740 -0.195 1.00 21.35 H new ATOM 0 HB2 LYS A 5 0.652 -2.115 1.201 1.00 70.34 H new ATOM 0 HB3 LYS A 5 -0.172 -1.772 -0.307 1.00 70.34 H new ATOM 0 HG2 LYS A 5 0.679 -3.692 -1.368 1.00 62.12 H new ATOM 0 HG3 LYS A 5 2.022 -3.841 -0.253 1.00 62.12 H new ATOM 0 HD2 LYS A 5 -0.820 -4.104 0.749 1.00 61.33 H new ATOM 0 HD3 LYS A 5 -0.034 -5.461 -0.034 1.00 61.33 H new ATOM 0 HE2 LYS A 5 1.264 -3.970 2.271 1.00 53.10 H new ATOM 0 HE3 LYS A 5 0.150 -5.296 2.539 1.00 53.10 H new ATOM 0 HZ1 LYS A 5 2.369 -6.137 2.537 1.00 1.23 H new ATOM 0 HZ2 LYS A 5 1.609 -6.697 1.125 1.00 1.23 H new ATOM 0 HZ3 LYS A 5 2.719 -5.414 1.041 1.00 1.23 H new ATOM 91 N VAL A 6 2.546 -1.375 -2.627 1.00 54.00 N ATOM 92 CA VAL A 6 2.484 -1.065 -4.050 1.00 63.44 C ATOM 93 C VAL A 6 1.761 -2.164 -4.822 1.00 21.20 C ATOM 94 O VAL A 6 2.055 -3.348 -4.659 1.00 24.33 O ATOM 95 CB VAL A 6 3.891 -0.877 -4.646 1.00 25.02 C ATOM 96 CG1 VAL A 6 4.705 -2.154 -4.508 1.00 22.52 C ATOM 97 CG2 VAL A 6 3.801 -0.448 -6.102 1.00 52.25 C ATOM 0 H VAL A 6 3.255 -2.064 -2.376 1.00 54.00 H new ATOM 0 HA VAL A 6 1.929 -0.132 -4.145 1.00 63.44 H new ATOM 0 HB VAL A 6 4.399 -0.089 -4.090 1.00 25.02 H new ATOM 0 HG11 VAL A 6 5.696 -2.002 -4.935 1.00 22.52 H new ATOM 0 HG12 VAL A 6 4.800 -2.413 -3.453 1.00 22.52 H new ATOM 0 HG13 VAL A 6 4.203 -2.964 -5.037 1.00 22.52 H new ATOM 0 HG21 VAL A 6 4.805 -0.320 -6.506 1.00 52.25 H new ATOM 0 HG22 VAL A 6 3.274 -1.211 -6.674 1.00 52.25 H new ATOM 0 HG23 VAL A 6 3.259 0.495 -6.171 1.00 52.25 H new ATOM 107 N TYR A 7 0.813 -1.764 -5.662 1.00 14.23 N ATOM 108 CA TYR A 7 0.046 -2.714 -6.457 1.00 70.10 C ATOM 109 C TYR A 7 0.607 -2.820 -7.872 1.00 44.40 C ATOM 110 O TYR A 7 1.329 -1.943 -8.348 1.00 41.42 O ATOM 111 CB TYR A 7 -1.425 -2.296 -6.510 1.00 60.33 C ATOM 112 CG TYR A 7 -2.249 -2.834 -5.362 1.00 72.03 C ATOM 113 CD1 TYR A 7 -2.260 -4.191 -5.065 1.00 73.25 C ATOM 114 CD2 TYR A 7 -3.016 -1.985 -4.575 1.00 74.42 C ATOM 115 CE1 TYR A 7 -3.012 -4.687 -4.018 1.00 24.01 C ATOM 116 CE2 TYR A 7 -3.770 -2.471 -3.524 1.00 70.24 C ATOM 117 CZ TYR A 7 -3.765 -3.824 -3.250 1.00 1.43 C ATOM 118 OH TYR A 7 -4.515 -4.313 -2.205 1.00 13.44 O ATOM 0 H TYR A 7 0.558 -0.788 -5.810 1.00 14.23 H new ATOM 0 HA TYR A 7 0.123 -3.692 -5.981 1.00 70.10 H new ATOM 0 HB2 TYR A 7 -1.485 -1.208 -6.511 1.00 60.33 H new ATOM 0 HB3 TYR A 7 -1.858 -2.640 -7.449 1.00 60.33 H new ATOM 0 HD1 TYR A 7 -1.670 -4.870 -5.663 1.00 73.25 H new ATOM 0 HD2 TYR A 7 -3.023 -0.926 -4.788 1.00 74.42 H new ATOM 0 HE1 TYR A 7 -3.010 -5.745 -3.802 1.00 24.01 H new ATOM 0 HE2 TYR A 7 -4.360 -1.797 -2.921 1.00 70.24 H new ATOM 0 HH TYR A 7 -4.985 -3.574 -1.766 1.00 13.44 H new ATOM 128 N PRO A 8 0.269 -3.919 -8.561 1.00 71.11 N ATOM 129 CA PRO A 8 0.726 -4.166 -9.931 1.00 64.52 C ATOM 130 C PRO A 8 0.083 -3.219 -10.938 1.00 2.11 C ATOM 131 O PRO A 8 0.598 -3.023 -12.038 1.00 62.32 O ATOM 132 CB PRO A 8 0.286 -5.608 -10.198 1.00 53.24 C ATOM 133 CG PRO A 8 -0.870 -5.826 -9.285 1.00 2.24 C ATOM 134 CD PRO A 8 -0.588 -5.005 -8.057 1.00 32.45 C ATOM 0 HA PRO A 8 1.799 -4.006 -10.036 1.00 64.52 H new ATOM 0 HB2 PRO A 8 -0.001 -5.748 -11.240 1.00 53.24 H new ATOM 0 HB3 PRO A 8 1.092 -6.312 -9.992 1.00 53.24 H new ATOM 0 HG2 PRO A 8 -1.803 -5.516 -9.756 1.00 2.24 H new ATOM 0 HG3 PRO A 8 -0.975 -6.881 -9.033 1.00 2.24 H new ATOM 0 HD2 PRO A 8 -1.505 -4.619 -7.612 1.00 32.45 H new ATOM 0 HD3 PRO A 8 -0.084 -5.591 -7.289 1.00 32.45 H new ATOM 142 N ASN A 9 -1.045 -2.631 -10.553 1.00 35.34 N ATOM 143 CA ASN A 9 -1.758 -1.703 -11.423 1.00 14.14 C ATOM 144 C ASN A 9 -0.964 -0.414 -11.611 1.00 62.35 C ATOM 145 O ASN A 9 -1.193 0.335 -12.559 1.00 74.13 O ATOM 146 CB ASN A 9 -3.137 -1.384 -10.840 1.00 73.23 C ATOM 147 CG ASN A 9 -3.915 -0.404 -11.698 1.00 61.03 C ATOM 148 OD1 ASN A 9 -3.702 -0.316 -12.908 1.00 21.52 O ATOM 149 ND2 ASN A 9 -4.822 0.338 -11.074 1.00 3.40 N ATOM 0 H ASN A 9 -1.485 -2.781 -9.645 1.00 35.34 H new ATOM 0 HA ASN A 9 -1.882 -2.178 -12.396 1.00 14.14 H new ATOM 0 HB2 ASN A 9 -3.708 -2.307 -10.739 1.00 73.23 H new ATOM 0 HB3 ASN A 9 -3.018 -0.971 -9.838 1.00 73.23 H new ATOM 0 HD21 ASN A 9 -5.376 1.015 -11.599 1.00 3.40 H new ATOM 0 HD22 ASN A 9 -4.965 0.231 -10.070 1.00 3.40 H new ATOM 156 N GLY A 10 -0.027 -0.164 -10.702 1.00 73.32 N ATOM 157 CA GLY A 10 0.788 1.033 -10.787 1.00 1.13 C ATOM 158 C GLY A 10 0.401 2.073 -9.753 1.00 60.13 C ATOM 159 O GLY A 10 0.918 3.190 -9.762 1.00 22.02 O ATOM 0 H GLY A 10 0.182 -0.769 -9.908 1.00 73.32 H new ATOM 0 HA2 GLY A 10 1.836 0.765 -10.654 1.00 1.13 H new ATOM 0 HA3 GLY A 10 0.693 1.463 -11.784 1.00 1.13 H new ATOM 163 N SER A 11 -0.512 1.705 -8.860 1.00 60.33 N ATOM 164 CA SER A 11 -0.973 2.616 -7.819 1.00 3.14 C ATOM 165 C SER A 11 -0.568 2.110 -6.437 1.00 34.15 C ATOM 166 O SER A 11 -0.147 0.963 -6.283 1.00 2.33 O ATOM 167 CB SER A 11 -2.493 2.779 -7.889 1.00 45.00 C ATOM 168 OG SER A 11 -2.930 3.841 -7.058 1.00 71.32 O ATOM 0 H SER A 11 -0.947 0.783 -8.836 1.00 60.33 H new ATOM 0 HA SER A 11 -0.503 3.585 -7.985 1.00 3.14 H new ATOM 0 HB2 SER A 11 -2.794 2.971 -8.919 1.00 45.00 H new ATOM 0 HB3 SER A 11 -2.976 1.851 -7.583 1.00 45.00 H new ATOM 0 HG SER A 11 -3.904 3.926 -7.121 1.00 71.32 H new ATOM 174 N ILE A 12 -0.699 2.974 -5.436 1.00 74.43 N ATOM 175 CA ILE A 12 -0.349 2.615 -4.068 1.00 0.25 C ATOM 176 C ILE A 12 -1.590 2.540 -3.183 1.00 44.21 C ATOM 177 O ILE A 12 -2.592 3.205 -3.446 1.00 22.23 O ATOM 178 CB ILE A 12 0.642 3.624 -3.457 1.00 23.44 C ATOM 179 CG1 ILE A 12 0.146 5.055 -3.674 1.00 72.23 C ATOM 180 CG2 ILE A 12 2.026 3.439 -4.063 1.00 53.13 C ATOM 181 CD1 ILE A 12 1.048 6.106 -3.068 1.00 24.25 C ATOM 0 H ILE A 12 -1.045 3.927 -5.547 1.00 74.43 H new ATOM 0 HA ILE A 12 0.123 1.634 -4.111 1.00 0.25 H new ATOM 0 HB ILE A 12 0.709 3.442 -2.384 1.00 23.44 H new ATOM 0 HG12 ILE A 12 0.054 5.240 -4.744 1.00 72.23 H new ATOM 0 HG13 ILE A 12 -0.852 5.154 -3.246 1.00 72.23 H new ATOM 0 HG21 ILE A 12 2.716 4.159 -3.622 1.00 53.13 H new ATOM 0 HG22 ILE A 12 2.379 2.428 -3.862 1.00 53.13 H new ATOM 0 HG23 ILE A 12 1.976 3.598 -5.140 1.00 53.13 H new ATOM 0 HD11 ILE A 12 0.634 7.096 -3.261 1.00 24.25 H new ATOM 0 HD12 ILE A 12 1.121 5.947 -1.992 1.00 24.25 H new ATOM 0 HD13 ILE A 12 2.040 6.035 -3.513 1.00 24.25 H new ATOM 193 N SER A 13 -1.514 1.729 -2.134 1.00 61.34 N ATOM 194 CA SER A 13 -2.632 1.565 -1.212 1.00 42.00 C ATOM 195 C SER A 13 -2.834 2.824 -0.374 1.00 43.44 C ATOM 196 O SER A 13 -1.939 3.663 -0.269 1.00 50.23 O ATOM 197 CB SER A 13 -2.393 0.363 -0.296 1.00 13.34 C ATOM 198 OG SER A 13 -3.535 0.094 0.500 1.00 2.14 O ATOM 0 H SER A 13 -0.690 1.175 -1.901 1.00 61.34 H new ATOM 0 HA SER A 13 -3.533 1.392 -1.800 1.00 42.00 H new ATOM 0 HB2 SER A 13 -2.150 -0.513 -0.897 1.00 13.34 H new ATOM 0 HB3 SER A 13 -1.535 0.557 0.347 1.00 13.34 H new ATOM 0 HG SER A 13 -3.301 0.180 1.448 1.00 2.14 H new ATOM 204 N ASP A 14 -4.016 2.949 0.219 1.00 45.03 N ATOM 205 CA ASP A 14 -4.337 4.106 1.048 1.00 72.42 C ATOM 206 C ASP A 14 -3.758 3.946 2.450 1.00 74.43 C ATOM 207 O ASP A 14 -3.047 4.822 2.943 1.00 74.11 O ATOM 208 CB ASP A 14 -5.852 4.299 1.127 1.00 71.34 C ATOM 209 CG ASP A 14 -6.236 5.697 1.569 1.00 24.15 C ATOM 210 OD1 ASP A 14 -5.417 6.348 2.251 1.00 43.51 O ATOM 211 OD2 ASP A 14 -7.355 6.140 1.235 1.00 24.22 O ATOM 0 H ASP A 14 -4.768 2.264 0.141 1.00 45.03 H new ATOM 0 HA ASP A 14 -3.890 4.987 0.588 1.00 72.42 H new ATOM 0 HB2 ASP A 14 -6.292 4.096 0.151 1.00 71.34 H new ATOM 0 HB3 ASP A 14 -6.272 3.573 1.823 1.00 71.34 H new ATOM 216 N TYR A 15 -4.068 2.822 3.089 1.00 41.54 N ATOM 217 CA TYR A 15 -3.583 2.550 4.436 1.00 65.44 C ATOM 218 C TYR A 15 -3.093 1.110 4.557 1.00 23.12 C ATOM 219 O TYR A 15 -3.227 0.315 3.626 1.00 35.04 O ATOM 220 CB TYR A 15 -4.685 2.814 5.462 1.00 54.23 C ATOM 221 CG TYR A 15 -5.841 1.842 5.372 1.00 64.41 C ATOM 222 CD1 TYR A 15 -5.828 0.651 6.087 1.00 33.13 C ATOM 223 CD2 TYR A 15 -6.943 2.115 4.572 1.00 21.23 C ATOM 224 CE1 TYR A 15 -6.881 -0.240 6.009 1.00 40.15 C ATOM 225 CE2 TYR A 15 -8.001 1.230 4.489 1.00 42.23 C ATOM 226 CZ TYR A 15 -7.965 0.054 5.208 1.00 72.23 C ATOM 227 OH TYR A 15 -9.017 -0.830 5.126 1.00 24.23 O ATOM 0 H TYR A 15 -4.653 2.085 2.695 1.00 41.54 H new ATOM 0 HA TYR A 15 -2.745 3.218 4.635 1.00 65.44 H new ATOM 0 HB2 TYR A 15 -4.257 2.765 6.463 1.00 54.23 H new ATOM 0 HB3 TYR A 15 -5.062 3.828 5.326 1.00 54.23 H new ATOM 0 HD1 TYR A 15 -4.980 0.418 6.714 1.00 33.13 H new ATOM 0 HD2 TYR A 15 -6.974 3.034 4.006 1.00 21.23 H new ATOM 0 HE1 TYR A 15 -6.856 -1.161 6.572 1.00 40.15 H new ATOM 0 HE2 TYR A 15 -8.852 1.458 3.864 1.00 42.23 H new ATOM 0 HH TYR A 15 -9.699 -0.472 4.520 1.00 24.23 H new ATOM 237 N CYS A 16 -2.525 0.780 5.712 1.00 42.23 N ATOM 238 CA CYS A 16 -2.015 -0.563 5.958 1.00 21.22 C ATOM 239 C CYS A 16 -2.691 -1.186 7.176 1.00 74.43 C ATOM 240 O CYS A 16 -2.697 -0.606 8.260 1.00 53.21 O ATOM 241 CB CYS A 16 -0.500 -0.526 6.166 1.00 3.10 C ATOM 242 SG CYS A 16 0.301 -2.160 6.090 1.00 44.10 S ATOM 0 H CYS A 16 -2.406 1.425 6.493 1.00 42.23 H new ATOM 0 HA CYS A 16 -2.240 -1.176 5.085 1.00 21.22 H new ATOM 0 HB2 CYS A 16 -0.056 0.120 5.409 1.00 3.10 H new ATOM 0 HB3 CYS A 16 -0.288 -0.074 7.135 1.00 3.10 H new ATOM 247 N GLU A 17 -3.260 -2.373 6.986 1.00 23.23 N ATOM 248 CA GLU A 17 -3.939 -3.075 8.069 1.00 61.10 C ATOM 249 C GLU A 17 -2.942 -3.535 9.130 1.00 54.43 C ATOM 250 O GLU A 17 -1.810 -3.900 8.816 1.00 62.34 O ATOM 251 CB GLU A 17 -4.710 -4.279 7.523 1.00 64.15 C ATOM 252 CG GLU A 17 -3.828 -5.294 6.814 1.00 34.44 C ATOM 253 CD GLU A 17 -3.163 -6.260 7.776 1.00 61.43 C ATOM 254 OE1 GLU A 17 -3.874 -6.832 8.629 1.00 52.43 O ATOM 255 OE2 GLU A 17 -1.932 -6.444 7.676 1.00 24.52 O ATOM 0 H GLU A 17 -3.264 -2.868 6.094 1.00 23.23 H new ATOM 0 HA GLU A 17 -4.642 -2.382 8.531 1.00 61.10 H new ATOM 0 HB2 GLU A 17 -5.228 -4.772 8.346 1.00 64.15 H new ATOM 0 HB3 GLU A 17 -5.474 -3.927 6.830 1.00 64.15 H new ATOM 0 HG2 GLU A 17 -4.429 -5.855 6.098 1.00 34.44 H new ATOM 0 HG3 GLU A 17 -3.062 -4.769 6.244 1.00 34.44 H new ATOM 262 N TYR A 18 -3.373 -3.511 10.386 1.00 35.22 N ATOM 263 CA TYR A 18 -2.519 -3.922 11.495 1.00 71.34 C ATOM 264 C TYR A 18 -2.767 -5.382 11.862 1.00 61.14 C ATOM 265 O TYR A 18 -3.897 -5.864 11.798 1.00 23.42 O ATOM 266 CB TYR A 18 -2.763 -3.029 12.712 1.00 42.04 C ATOM 267 CG TYR A 18 -1.612 -3.015 13.693 1.00 72.34 C ATOM 268 CD1 TYR A 18 -0.415 -2.384 13.380 1.00 23.12 C ATOM 269 CD2 TYR A 18 -1.723 -3.633 14.932 1.00 32.05 C ATOM 270 CE1 TYR A 18 0.639 -2.369 14.274 1.00 64.05 C ATOM 271 CE2 TYR A 18 -0.674 -3.622 15.832 1.00 15.42 C ATOM 272 CZ TYR A 18 0.505 -2.990 15.498 1.00 41.11 C ATOM 273 OH TYR A 18 1.551 -2.976 16.391 1.00 62.43 O ATOM 0 H TYR A 18 -4.308 -3.212 10.662 1.00 35.22 H new ATOM 0 HA TYR A 18 -1.481 -3.818 11.179 1.00 71.34 H new ATOM 0 HB2 TYR A 18 -2.953 -2.011 12.373 1.00 42.04 H new ATOM 0 HB3 TYR A 18 -3.663 -3.367 13.226 1.00 42.04 H new ATOM 0 HD1 TYR A 18 -0.306 -1.897 12.422 1.00 23.12 H new ATOM 0 HD2 TYR A 18 -2.644 -4.130 15.197 1.00 32.05 H new ATOM 0 HE1 TYR A 18 1.563 -1.873 14.015 1.00 64.05 H new ATOM 0 HE2 TYR A 18 -0.777 -4.106 16.792 1.00 15.42 H new ATOM 0 HH TYR A 18 1.293 -3.457 17.205 1.00 62.43 H new TER 283 TYR A 18