USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.259 K(o=-0.26,f=-9.7!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 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 4.049 1.464 12.473 1.00 4.00 N ATOM 2 CA ASP A 1 4.814 1.463 11.231 1.00 0.02 C ATOM 3 C ASP A 1 4.132 0.600 10.174 1.00 25.31 C ATOM 4 O ASP A 1 3.821 -0.567 10.416 1.00 11.32 O ATOM 5 CB ASP A 1 6.235 0.956 11.483 1.00 40.33 C ATOM 6 CG ASP A 1 7.206 1.399 10.406 1.00 25.03 C ATOM 7 OD1 ASP A 1 7.280 0.723 9.359 1.00 63.24 O ATOM 8 OD2 ASP A 1 7.892 2.422 10.611 1.00 4.00 O ATOM 0 H1 ASP A 1 4.532 2.057 13.178 1.00 4.00 H new ATOM 0 H2 ASP A 1 3.097 1.844 12.294 1.00 4.00 H new ATOM 0 H3 ASP A 1 3.972 0.492 12.834 1.00 4.00 H new ATOM 0 HA ASP A 1 4.863 2.487 10.862 1.00 0.02 H new ATOM 0 HB2 ASP A 1 6.581 1.318 12.451 1.00 40.33 H new ATOM 0 HB3 ASP A 1 6.226 -0.133 11.535 1.00 40.33 H new ATOM 13 N CYS A 2 3.903 1.181 9.001 1.00 34.34 N ATOM 14 CA CYS A 2 3.257 0.466 7.907 1.00 14.30 C ATOM 15 C CYS A 2 4.067 0.594 6.620 1.00 2.04 C ATOM 16 O CYS A 2 4.755 1.592 6.403 1.00 73.03 O ATOM 17 CB CYS A 2 1.841 1.002 7.686 1.00 53.00 C ATOM 18 SG CYS A 2 0.740 -0.149 6.801 1.00 0.31 S ATOM 0 H CYS A 2 4.155 2.145 8.784 1.00 34.34 H new ATOM 0 HA CYS A 2 3.202 -0.588 8.178 1.00 14.30 H new ATOM 0 HB2 CYS A 2 1.399 1.239 8.654 1.00 53.00 H new ATOM 0 HB3 CYS A 2 1.900 1.935 7.125 1.00 53.00 H new ATOM 23 N LYS A 3 3.981 -0.423 5.770 1.00 25.53 N ATOM 24 CA LYS A 3 4.705 -0.426 4.504 1.00 34.32 C ATOM 25 C LYS A 3 3.738 -0.368 3.326 1.00 62.45 C ATOM 26 O LYS A 3 2.961 -1.296 3.102 1.00 72.50 O ATOM 27 CB LYS A 3 5.582 -1.676 4.397 1.00 11.31 C ATOM 28 CG LYS A 3 6.372 -1.974 5.659 1.00 4.14 C ATOM 29 CD LYS A 3 7.362 -0.864 5.973 1.00 15.11 C ATOM 30 CE LYS A 3 8.572 -0.920 5.054 1.00 23.11 C ATOM 31 NZ LYS A 3 9.524 0.194 5.322 1.00 71.42 N ATOM 0 H LYS A 3 3.417 -1.257 5.935 1.00 25.53 H new ATOM 0 HA LYS A 3 5.340 0.459 4.475 1.00 34.32 H new ATOM 0 HB2 LYS A 3 4.951 -2.533 4.162 1.00 11.31 H new ATOM 0 HB3 LYS A 3 6.275 -1.553 3.565 1.00 11.31 H new ATOM 0 HG2 LYS A 3 5.687 -2.099 6.497 1.00 4.14 H new ATOM 0 HG3 LYS A 3 6.906 -2.917 5.541 1.00 4.14 H new ATOM 0 HD2 LYS A 3 6.870 0.103 5.870 1.00 15.11 H new ATOM 0 HD3 LYS A 3 7.687 -0.948 7.010 1.00 15.11 H new ATOM 0 HE2 LYS A 3 9.083 -1.874 5.184 1.00 23.11 H new ATOM 0 HE3 LYS A 3 8.242 -0.874 4.016 1.00 23.11 H new ATOM 0 HZ1 LYS A 3 10.335 0.121 4.675 1.00 71.42 H new ATOM 0 HZ2 LYS A 3 9.044 1.104 5.173 1.00 71.42 H new ATOM 0 HZ3 LYS A 3 9.859 0.136 6.305 1.00 71.42 H new ATOM 45 N ARG A 4 3.793 0.726 2.574 1.00 4.52 N ATOM 46 CA ARG A 4 2.923 0.905 1.418 1.00 31.53 C ATOM 47 C ARG A 4 3.130 -0.217 0.404 1.00 12.31 C ATOM 48 O ARG A 4 4.258 -0.507 0.004 1.00 35.14 O ATOM 49 CB ARG A 4 3.187 2.259 0.758 1.00 30.00 C ATOM 50 CG ARG A 4 4.653 2.506 0.440 1.00 75.15 C ATOM 51 CD ARG A 4 4.835 3.754 -0.410 1.00 4.03 C ATOM 52 NE ARG A 4 4.223 4.929 0.205 1.00 60.21 N ATOM 53 CZ ARG A 4 4.790 5.626 1.183 1.00 11.12 C ATOM 54 NH1 ARG A 4 5.976 5.269 1.655 1.00 23.21 N ATOM 55 NH2 ARG A 4 4.170 6.684 1.691 1.00 20.31 N ATOM 0 H ARG A 4 4.432 1.503 2.745 1.00 4.52 H new ATOM 0 HA ARG A 4 1.890 0.874 1.764 1.00 31.53 H new ATOM 0 HB2 ARG A 4 2.608 2.324 -0.163 1.00 30.00 H new ATOM 0 HB3 ARG A 4 2.828 3.051 1.416 1.00 30.00 H new ATOM 0 HG2 ARG A 4 5.215 2.611 1.368 1.00 75.15 H new ATOM 0 HG3 ARG A 4 5.063 1.643 -0.085 1.00 75.15 H new ATOM 0 HD2 ARG A 4 5.899 3.937 -0.562 1.00 4.03 H new ATOM 0 HD3 ARG A 4 4.396 3.590 -1.394 1.00 4.03 H new ATOM 0 HE ARG A 4 3.310 5.231 -0.135 1.00 60.21 H new ATOM 0 HH11 ARG A 4 6.456 4.457 1.267 1.00 23.21 H new ATOM 0 HH12 ARG A 4 6.409 5.806 2.406 1.00 23.21 H new ATOM 0 HH21 ARG A 4 3.257 6.962 1.330 1.00 20.31 H new ATOM 0 HH22 ARG A 4 4.606 7.219 2.442 1.00 20.31 H new ATOM 69 N LYS A 5 2.034 -0.844 -0.008 1.00 75.12 N ATOM 70 CA LYS A 5 2.093 -1.933 -0.976 1.00 72.10 C ATOM 71 C LYS A 5 1.948 -1.404 -2.399 1.00 74.44 C ATOM 72 O LYS A 5 0.954 -0.759 -2.734 1.00 70.45 O ATOM 73 CB LYS A 5 0.995 -2.960 -0.687 1.00 41.45 C ATOM 74 CG LYS A 5 0.910 -3.364 0.774 1.00 35.11 C ATOM 75 CD LYS A 5 0.022 -4.583 0.964 1.00 2.23 C ATOM 76 CE LYS A 5 0.702 -5.850 0.468 1.00 55.24 C ATOM 77 NZ LYS A 5 0.102 -7.073 1.069 1.00 32.01 N ATOM 0 H LYS A 5 1.093 -0.617 0.314 1.00 75.12 H new ATOM 0 HA LYS A 5 3.066 -2.416 -0.884 1.00 72.10 H new ATOM 0 HB2 LYS A 5 0.034 -2.550 -0.998 1.00 41.45 H new ATOM 0 HB3 LYS A 5 1.173 -3.849 -1.292 1.00 41.45 H new ATOM 0 HG2 LYS A 5 1.910 -3.578 1.152 1.00 35.11 H new ATOM 0 HG3 LYS A 5 0.519 -2.533 1.360 1.00 35.11 H new ATOM 0 HD2 LYS A 5 -0.227 -4.692 2.019 1.00 2.23 H new ATOM 0 HD3 LYS A 5 -0.916 -4.438 0.428 1.00 2.23 H new ATOM 0 HE2 LYS A 5 0.624 -5.903 -0.618 1.00 55.24 H new ATOM 0 HE3 LYS A 5 1.764 -5.810 0.709 1.00 55.24 H new ATOM 0 HZ1 LYS A 5 0.593 -7.915 0.706 1.00 32.01 H new ATOM 0 HZ2 LYS A 5 0.199 -7.035 2.104 1.00 32.01 H new ATOM 0 HZ3 LYS A 5 -0.906 -7.125 0.818 1.00 32.01 H new ATOM 91 N VAL A 6 2.944 -1.683 -3.234 1.00 2.11 N ATOM 92 CA VAL A 6 2.926 -1.238 -4.622 1.00 51.41 C ATOM 93 C VAL A 6 2.119 -2.192 -5.495 1.00 13.01 C ATOM 94 O VAL A 6 2.381 -3.395 -5.525 1.00 42.53 O ATOM 95 CB VAL A 6 4.352 -1.119 -5.192 1.00 72.55 C ATOM 96 CG1 VAL A 6 5.085 -2.447 -5.076 1.00 61.04 C ATOM 97 CG2 VAL A 6 4.309 -0.649 -6.638 1.00 45.05 C ATOM 0 H VAL A 6 3.774 -2.215 -2.973 1.00 2.11 H new ATOM 0 HA VAL A 6 2.455 -0.255 -4.633 1.00 51.41 H new ATOM 0 HB VAL A 6 4.898 -0.378 -4.609 1.00 72.55 H new ATOM 0 HG11 VAL A 6 6.091 -2.344 -5.484 1.00 61.04 H new ATOM 0 HG12 VAL A 6 5.146 -2.738 -4.027 1.00 61.04 H new ATOM 0 HG13 VAL A 6 4.544 -3.211 -5.634 1.00 61.04 H new ATOM 0 HG21 VAL A 6 5.325 -0.570 -7.025 1.00 45.05 H new ATOM 0 HG22 VAL A 6 3.747 -1.365 -7.237 1.00 45.05 H new ATOM 0 HG23 VAL A 6 3.825 0.326 -6.689 1.00 45.05 H new ATOM 107 N TYR A 7 1.136 -1.648 -6.204 1.00 32.22 N ATOM 108 CA TYR A 7 0.288 -2.452 -7.077 1.00 10.44 C ATOM 109 C TYR A 7 0.764 -2.371 -8.524 1.00 25.13 C ATOM 110 O TYR A 7 1.492 -1.458 -8.915 1.00 72.01 O ATOM 111 CB TYR A 7 -1.166 -1.986 -6.980 1.00 42.11 C ATOM 112 CG TYR A 7 -1.944 -2.657 -5.871 1.00 10.44 C ATOM 113 CD1 TYR A 7 -1.992 -4.041 -5.767 1.00 62.23 C ATOM 114 CD2 TYR A 7 -2.631 -1.905 -4.925 1.00 21.00 C ATOM 115 CE1 TYR A 7 -2.702 -4.658 -4.756 1.00 12.12 C ATOM 116 CE2 TYR A 7 -3.343 -2.513 -3.909 1.00 63.21 C ATOM 117 CZ TYR A 7 -3.376 -3.890 -3.829 1.00 42.21 C ATOM 118 OH TYR A 7 -4.083 -4.500 -2.819 1.00 74.31 O ATOM 0 H TYR A 7 0.907 -0.654 -6.191 1.00 32.22 H new ATOM 0 HA TYR A 7 0.353 -3.490 -6.750 1.00 10.44 H new ATOM 0 HB2 TYR A 7 -1.183 -0.907 -6.823 1.00 42.11 H new ATOM 0 HB3 TYR A 7 -1.665 -2.178 -7.930 1.00 42.11 H new ATOM 0 HD1 TYR A 7 -1.465 -4.646 -6.490 1.00 62.23 H new ATOM 0 HD2 TYR A 7 -2.608 -0.827 -4.985 1.00 21.00 H new ATOM 0 HE1 TYR A 7 -2.730 -5.736 -4.691 1.00 12.12 H new ATOM 0 HE2 TYR A 7 -3.871 -1.914 -3.182 1.00 63.21 H new ATOM 0 HH TYR A 7 -4.498 -3.817 -2.252 1.00 74.31 H new ATOM 128 N PRO A 8 0.345 -3.350 -9.339 1.00 14.00 N ATOM 129 CA PRO A 8 0.714 -3.413 -10.756 1.00 44.01 C ATOM 130 C PRO A 8 0.053 -2.311 -11.577 1.00 70.53 C ATOM 131 O PRO A 8 0.498 -1.994 -12.679 1.00 42.42 O ATOM 132 CB PRO A 8 0.203 -4.787 -11.195 1.00 64.42 C ATOM 133 CG PRO A 8 -0.907 -5.098 -10.252 1.00 11.20 C ATOM 134 CD PRO A 8 -0.524 -4.470 -8.940 1.00 61.33 C ATOM 0 HA PRO A 8 1.785 -3.274 -10.905 1.00 44.01 H new ATOM 0 HB2 PRO A 8 -0.148 -4.768 -12.227 1.00 64.42 H new ATOM 0 HB3 PRO A 8 0.991 -5.538 -11.140 1.00 64.42 H new ATOM 0 HG2 PRO A 8 -1.852 -4.696 -10.616 1.00 11.20 H new ATOM 0 HG3 PRO A 8 -1.039 -6.175 -10.146 1.00 11.20 H new ATOM 0 HD2 PRO A 8 -1.399 -4.124 -8.390 1.00 61.33 H new ATOM 0 HD3 PRO A 8 -0.000 -5.175 -8.295 1.00 61.33 H new ATOM 142 N ASN A 9 -1.012 -1.732 -11.033 1.00 32.22 N ATOM 143 CA ASN A 9 -1.735 -0.666 -11.716 1.00 11.40 C ATOM 144 C ASN A 9 -0.904 0.613 -11.760 1.00 50.13 C ATOM 145 O ASN A 9 -1.153 1.500 -12.576 1.00 63.53 O ATOM 146 CB ASN A 9 -3.069 -0.396 -11.017 1.00 31.22 C ATOM 147 CG ASN A 9 -2.888 0.237 -9.651 1.00 13.41 C ATOM 148 OD1 ASN A 9 -1.861 0.051 -8.999 1.00 30.53 O ATOM 149 ND2 ASN A 9 -3.889 0.992 -9.212 1.00 31.33 N ATOM 0 H ASN A 9 -1.394 -1.983 -10.121 1.00 32.22 H new ATOM 0 HA ASN A 9 -1.927 -0.989 -12.739 1.00 11.40 H new ATOM 0 HB2 ASN A 9 -3.677 0.260 -11.641 1.00 31.22 H new ATOM 0 HB3 ASN A 9 -3.617 -1.332 -10.911 1.00 31.22 H new ATOM 0 HD21 ASN A 9 -3.824 1.445 -8.300 1.00 31.33 H new ATOM 0 HD22 ASN A 9 -4.722 1.119 -9.787 1.00 31.33 H new ATOM 156 N GLY A 10 0.085 0.700 -10.876 1.00 45.43 N ATOM 157 CA GLY A 10 0.939 1.874 -10.831 1.00 74.55 C ATOM 158 C GLY A 10 0.642 2.761 -9.639 1.00 21.22 C ATOM 159 O GLY A 10 1.199 3.852 -9.515 1.00 34.35 O ATOM 0 H GLY A 10 0.311 -0.021 -10.190 1.00 45.43 H new ATOM 0 HA2 GLY A 10 1.982 1.560 -10.795 1.00 74.55 H new ATOM 0 HA3 GLY A 10 0.811 2.448 -11.748 1.00 74.55 H new ATOM 163 N SER A 11 -0.239 2.293 -8.760 1.00 5.32 N ATOM 164 CA SER A 11 -0.613 3.055 -7.574 1.00 25.33 C ATOM 165 C SER A 11 -0.229 2.303 -6.303 1.00 4.45 C ATOM 166 O SER A 11 0.216 1.156 -6.357 1.00 3.51 O ATOM 167 CB SER A 11 -2.116 3.339 -7.577 1.00 42.03 C ATOM 168 OG SER A 11 -2.420 4.487 -6.804 1.00 45.00 O ATOM 0 H SER A 11 -0.707 1.391 -8.847 1.00 5.32 H new ATOM 0 HA SER A 11 -0.072 4.001 -7.594 1.00 25.33 H new ATOM 0 HB2 SER A 11 -2.460 3.485 -8.601 1.00 42.03 H new ATOM 0 HB3 SER A 11 -2.653 2.477 -7.180 1.00 42.03 H new ATOM 0 HG SER A 11 -3.386 4.648 -6.823 1.00 45.00 H new ATOM 174 N ILE A 12 -0.404 2.958 -5.160 1.00 0.51 N ATOM 175 CA ILE A 12 -0.077 2.353 -3.875 1.00 13.01 C ATOM 176 C ILE A 12 -1.340 2.020 -3.087 1.00 61.45 C ATOM 177 O ILE A 12 -2.388 2.635 -3.285 1.00 64.31 O ATOM 178 CB ILE A 12 0.814 3.279 -3.026 1.00 53.44 C ATOM 179 CG1 ILE A 12 0.178 4.666 -2.907 1.00 71.03 C ATOM 180 CG2 ILE A 12 2.205 3.379 -3.635 1.00 13.05 C ATOM 181 CD1 ILE A 12 0.986 5.631 -2.068 1.00 55.00 C ATOM 0 H ILE A 12 -0.770 3.908 -5.098 1.00 0.51 H new ATOM 0 HA ILE A 12 0.469 1.434 -4.089 1.00 13.01 H new ATOM 0 HB ILE A 12 0.906 2.855 -2.026 1.00 53.44 H new ATOM 0 HG12 ILE A 12 0.049 5.085 -3.905 1.00 71.03 H new ATOM 0 HG13 ILE A 12 -0.817 4.565 -2.473 1.00 71.03 H new ATOM 0 HG21 ILE A 12 2.823 4.037 -3.024 1.00 13.05 H new ATOM 0 HG22 ILE A 12 2.657 2.388 -3.673 1.00 13.05 H new ATOM 0 HG23 ILE A 12 2.132 3.784 -4.644 1.00 13.05 H new ATOM 0 HD11 ILE A 12 0.476 6.593 -2.027 1.00 55.00 H new ATOM 0 HD12 ILE A 12 1.093 5.234 -1.059 1.00 55.00 H new ATOM 0 HD13 ILE A 12 1.972 5.762 -2.513 1.00 55.00 H new ATOM 193 N SER A 13 -1.232 1.043 -2.193 1.00 21.43 N ATOM 194 CA SER A 13 -2.366 0.625 -1.376 1.00 4.51 C ATOM 195 C SER A 13 -2.832 1.763 -0.472 1.00 40.15 C ATOM 196 O SER A 13 -2.020 2.464 0.132 1.00 64.34 O ATOM 197 CB SER A 13 -1.991 -0.592 -0.529 1.00 64.31 C ATOM 198 OG SER A 13 -2.768 -0.650 0.654 1.00 11.32 O ATOM 0 H SER A 13 -0.371 0.526 -2.016 1.00 21.43 H new ATOM 0 HA SER A 13 -3.184 0.355 -2.044 1.00 4.51 H new ATOM 0 HB2 SER A 13 -2.139 -1.502 -1.110 1.00 64.31 H new ATOM 0 HB3 SER A 13 -0.933 -0.547 -0.271 1.00 64.31 H new ATOM 0 HG SER A 13 -2.510 -1.438 1.177 1.00 11.32 H new ATOM 204 N ASP A 14 -4.146 1.940 -0.386 1.00 3.33 N ATOM 205 CA ASP A 14 -4.722 2.992 0.444 1.00 32.33 C ATOM 206 C ASP A 14 -5.360 2.405 1.700 1.00 71.35 C ATOM 207 O ASP A 14 -6.520 2.682 2.007 1.00 43.34 O ATOM 208 CB ASP A 14 -5.763 3.784 -0.349 1.00 5.12 C ATOM 209 CG ASP A 14 -5.316 4.066 -1.770 1.00 3.02 C ATOM 210 OD1 ASP A 14 -4.191 4.578 -1.947 1.00 41.10 O ATOM 211 OD2 ASP A 14 -6.091 3.775 -2.705 1.00 13.33 O ATOM 0 H ASP A 14 -4.832 1.369 -0.880 1.00 3.33 H new ATOM 0 HA ASP A 14 -3.918 3.664 0.746 1.00 32.33 H new ATOM 0 HB2 ASP A 14 -6.700 3.228 -0.370 1.00 5.12 H new ATOM 0 HB3 ASP A 14 -5.963 4.727 0.160 1.00 5.12 H new ATOM 216 N TYR A 15 -4.596 1.592 2.420 1.00 20.23 N ATOM 217 CA TYR A 15 -5.088 0.963 3.640 1.00 24.43 C ATOM 218 C TYR A 15 -3.935 0.394 4.462 1.00 31.34 C ATOM 219 O TYR A 15 -2.968 -0.137 3.915 1.00 52.55 O ATOM 220 CB TYR A 15 -6.083 -0.148 3.301 1.00 54.31 C ATOM 221 CG TYR A 15 -7.041 -0.468 4.427 1.00 45.41 C ATOM 222 CD1 TYR A 15 -7.917 0.494 4.914 1.00 32.43 C ATOM 223 CD2 TYR A 15 -7.069 -1.732 5.003 1.00 44.04 C ATOM 224 CE1 TYR A 15 -8.793 0.206 5.943 1.00 23.33 C ATOM 225 CE2 TYR A 15 -7.942 -2.029 6.031 1.00 22.31 C ATOM 226 CZ TYR A 15 -8.801 -1.057 6.498 1.00 14.03 C ATOM 227 OH TYR A 15 -9.673 -1.348 7.523 1.00 70.15 O ATOM 0 H TYR A 15 -3.634 1.353 2.180 1.00 20.23 H new ATOM 0 HA TYR A 15 -5.593 1.725 4.233 1.00 24.43 H new ATOM 0 HB2 TYR A 15 -6.655 0.145 2.421 1.00 54.31 H new ATOM 0 HB3 TYR A 15 -5.531 -1.050 3.037 1.00 54.31 H new ATOM 0 HD1 TYR A 15 -7.913 1.483 4.481 1.00 32.43 H new ATOM 0 HD2 TYR A 15 -6.396 -2.495 4.641 1.00 44.04 H new ATOM 0 HE1 TYR A 15 -9.467 0.965 6.311 1.00 23.33 H new ATOM 0 HE2 TYR A 15 -7.952 -3.017 6.467 1.00 22.31 H new ATOM 0 HH TYR A 15 -9.552 -2.280 7.800 1.00 70.15 H new ATOM 237 N CYS A 16 -4.046 0.507 5.782 1.00 43.43 N ATOM 238 CA CYS A 16 -3.015 0.005 6.682 1.00 1.21 C ATOM 239 C CYS A 16 -3.629 -0.496 7.986 1.00 23.02 C ATOM 240 O CYS A 16 -4.543 0.122 8.531 1.00 42.13 O ATOM 241 CB CYS A 16 -1.988 1.100 6.977 1.00 50.42 C ATOM 242 SG CYS A 16 -0.586 1.138 5.814 1.00 74.12 S ATOM 0 H CYS A 16 -4.840 0.942 6.252 1.00 43.43 H new ATOM 0 HA CYS A 16 -2.515 -0.830 6.191 1.00 1.21 H new ATOM 0 HB2 CYS A 16 -2.489 2.068 6.957 1.00 50.42 H new ATOM 0 HB3 CYS A 16 -1.604 0.960 7.988 1.00 50.42 H new ATOM 247 N GLU A 17 -3.119 -1.620 8.480 1.00 3.24 N ATOM 248 CA GLU A 17 -3.617 -2.204 9.720 1.00 55.21 C ATOM 249 C GLU A 17 -2.467 -2.543 10.663 1.00 62.51 C ATOM 250 O GLU A 17 -1.366 -2.877 10.222 1.00 14.43 O ATOM 251 CB GLU A 17 -4.437 -3.462 9.424 1.00 43.34 C ATOM 252 CG GLU A 17 -3.651 -4.543 8.701 1.00 75.31 C ATOM 253 CD GLU A 17 -4.333 -5.897 8.759 1.00 10.41 C ATOM 254 OE1 GLU A 17 -4.443 -6.459 9.868 1.00 22.05 O ATOM 255 OE2 GLU A 17 -4.757 -6.393 7.694 1.00 1.13 O ATOM 0 H GLU A 17 -2.362 -2.144 8.041 1.00 3.24 H new ATOM 0 HA GLU A 17 -4.257 -1.468 10.207 1.00 55.21 H new ATOM 0 HB2 GLU A 17 -4.818 -3.867 10.362 1.00 43.34 H new ATOM 0 HB3 GLU A 17 -5.302 -3.188 8.820 1.00 43.34 H new ATOM 0 HG2 GLU A 17 -3.515 -4.253 7.659 1.00 75.31 H new ATOM 0 HG3 GLU A 17 -2.657 -4.621 9.142 1.00 75.31 H new ATOM 262 N TYR A 18 -2.729 -2.456 11.962 1.00 12.01 N ATOM 263 CA TYR A 18 -1.716 -2.751 12.968 1.00 3.31 C ATOM 264 C TYR A 18 -0.464 -1.908 12.743 1.00 22.23 C ATOM 265 O TYR A 18 0.610 -2.438 12.462 1.00 51.53 O ATOM 266 CB TYR A 18 -1.356 -4.237 12.939 1.00 23.04 C ATOM 267 CG TYR A 18 -2.356 -5.116 13.656 1.00 62.34 C ATOM 268 CD1 TYR A 18 -3.627 -5.323 13.135 1.00 52.10 C ATOM 269 CD2 TYR A 18 -2.029 -5.741 14.853 1.00 64.33 C ATOM 270 CE1 TYR A 18 -4.544 -6.125 13.786 1.00 11.35 C ATOM 271 CE2 TYR A 18 -2.939 -6.546 15.510 1.00 23.14 C ATOM 272 CZ TYR A 18 -4.195 -6.734 14.974 1.00 72.34 C ATOM 273 OH TYR A 18 -5.105 -7.535 15.625 1.00 54.11 O ATOM 0 H TYR A 18 -3.635 -2.183 12.343 1.00 12.01 H new ATOM 0 HA TYR A 18 -2.128 -2.503 13.946 1.00 3.31 H new ATOM 0 HB2 TYR A 18 -1.276 -4.563 11.902 1.00 23.04 H new ATOM 0 HB3 TYR A 18 -0.374 -4.373 13.392 1.00 23.04 H new ATOM 0 HD1 TYR A 18 -3.903 -4.849 12.205 1.00 52.10 H new ATOM 0 HD2 TYR A 18 -1.047 -5.595 15.277 1.00 64.33 H new ATOM 0 HE1 TYR A 18 -5.528 -6.275 13.368 1.00 11.35 H new ATOM 0 HE2 TYR A 18 -2.668 -7.026 16.439 1.00 23.14 H new ATOM 0 HH TYR A 18 -4.702 -7.888 16.445 1.00 54.11 H new TER 283 TYR A 18