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+ -112:sc= 0.0386 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -115:sc= -0.178 (180deg=-1.28) 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= -0.0579 K(o=-0.058,f=-0.76) 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 4.084 2.317 12.706 1.00 75.11 N ATOM 2 CA ASP A 1 4.536 2.516 11.334 1.00 11.11 C ATOM 3 C ASP A 1 3.986 1.428 10.417 1.00 24.22 C ATOM 4 O ASP A 1 3.731 0.304 10.852 1.00 5.43 O ATOM 5 CB ASP A 1 6.064 2.528 11.274 1.00 32.34 C ATOM 6 CG ASP A 1 6.588 3.109 9.975 1.00 21.53 C ATOM 7 OD1 ASP A 1 6.583 2.385 8.957 1.00 52.11 O ATOM 8 OD2 ASP A 1 7.003 4.285 9.978 1.00 2.42 O ATOM 0 H1 ASP A 1 3.429 3.080 12.970 1.00 75.11 H new ATOM 0 H2 ASP A 1 3.597 1.401 12.782 1.00 75.11 H new ATOM 0 H3 ASP A 1 4.903 2.327 13.346 1.00 75.11 H new ATOM 0 HA ASP A 1 4.160 3.479 10.990 1.00 11.11 H new ATOM 0 HB2 ASP A 1 6.453 3.108 12.111 1.00 32.34 H new ATOM 0 HB3 ASP A 1 6.437 1.511 11.390 1.00 32.34 H new ATOM 13 N CYS A 2 3.806 1.768 9.145 1.00 33.01 N ATOM 14 CA CYS A 2 3.285 0.822 8.166 1.00 21.00 C ATOM 15 C CYS A 2 4.087 0.884 6.870 1.00 21.31 C ATOM 16 O CYS A 2 4.533 1.953 6.452 1.00 34.23 O ATOM 17 CB CYS A 2 1.810 1.111 7.881 1.00 62.31 C ATOM 18 SG CYS A 2 0.979 -0.173 6.892 1.00 71.51 S ATOM 0 H CYS A 2 4.014 2.693 8.768 1.00 33.01 H new ATOM 0 HA CYS A 2 3.377 -0.181 8.582 1.00 21.00 H new ATOM 0 HB2 CYS A 2 1.283 1.223 8.829 1.00 62.31 H new ATOM 0 HB3 CYS A 2 1.732 2.064 7.359 1.00 62.31 H new ATOM 23 N LYS A 3 4.267 -0.271 6.237 1.00 4.42 N ATOM 24 CA LYS A 3 5.015 -0.350 4.987 1.00 55.42 C ATOM 25 C LYS A 3 4.083 -0.209 3.787 1.00 65.52 C ATOM 26 O LYS A 3 3.216 -1.053 3.561 1.00 61.55 O ATOM 27 CB LYS A 3 5.773 -1.676 4.905 1.00 72.22 C ATOM 28 CG LYS A 3 6.780 -1.732 3.769 1.00 33.32 C ATOM 29 CD LYS A 3 7.116 -3.165 3.392 1.00 45.20 C ATOM 30 CE LYS A 3 7.949 -3.844 4.469 1.00 51.45 C ATOM 31 NZ LYS A 3 7.098 -4.432 5.540 1.00 61.41 N ATOM 0 H LYS A 3 3.905 -1.165 6.569 1.00 4.42 H new ATOM 0 HA LYS A 3 5.731 0.472 4.968 1.00 55.42 H new ATOM 0 HB2 LYS A 3 6.292 -1.847 5.848 1.00 72.22 H new ATOM 0 HB3 LYS A 3 5.056 -2.488 4.784 1.00 72.22 H new ATOM 0 HG2 LYS A 3 6.379 -1.211 2.900 1.00 33.32 H new ATOM 0 HG3 LYS A 3 7.690 -1.209 4.062 1.00 33.32 H new ATOM 0 HD2 LYS A 3 6.195 -3.726 3.235 1.00 45.20 H new ATOM 0 HD3 LYS A 3 7.661 -3.176 2.448 1.00 45.20 H new ATOM 0 HE2 LYS A 3 8.557 -4.628 4.017 1.00 51.45 H new ATOM 0 HE3 LYS A 3 8.636 -3.120 4.907 1.00 51.45 H new ATOM 0 HZ1 LYS A 3 7.279 -3.938 6.437 1.00 61.41 H new ATOM 0 HZ2 LYS A 3 6.096 -4.328 5.283 1.00 61.41 H new ATOM 0 HZ3 LYS A 3 7.325 -5.441 5.649 1.00 61.41 H new ATOM 45 N ARG A 4 4.270 0.860 3.021 1.00 74.14 N ATOM 46 CA ARG A 4 3.446 1.110 1.843 1.00 2.13 C ATOM 47 C ARG A 4 3.566 -0.037 0.843 1.00 2.32 C ATOM 48 O ARG A 4 4.668 -0.472 0.510 1.00 11.13 O ATOM 49 CB ARG A 4 3.855 2.426 1.179 1.00 21.43 C ATOM 50 CG ARG A 4 3.587 3.651 2.037 1.00 24.43 C ATOM 51 CD ARG A 4 3.981 4.932 1.319 1.00 20.21 C ATOM 52 NE ARG A 4 5.427 5.035 1.138 1.00 14.44 N ATOM 53 CZ ARG A 4 6.279 5.248 2.136 1.00 53.43 C ATOM 54 NH1 ARG A 4 5.832 5.379 3.377 1.00 54.23 N ATOM 55 NH2 ARG A 4 7.580 5.332 1.892 1.00 61.34 N ATOM 0 H ARG A 4 4.984 1.567 3.194 1.00 74.14 H new ATOM 0 HA ARG A 4 2.407 1.181 2.165 1.00 2.13 H new ATOM 0 HB2 ARG A 4 4.917 2.387 0.939 1.00 21.43 H new ATOM 0 HB3 ARG A 4 3.318 2.529 0.236 1.00 21.43 H new ATOM 0 HG2 ARG A 4 2.529 3.689 2.298 1.00 24.43 H new ATOM 0 HG3 ARG A 4 4.143 3.571 2.971 1.00 24.43 H new ATOM 0 HD2 ARG A 4 3.490 4.968 0.346 1.00 20.21 H new ATOM 0 HD3 ARG A 4 3.625 5.791 1.888 1.00 20.21 H new ATOM 0 HE ARG A 4 5.803 4.938 0.195 1.00 14.44 H new ATOM 0 HH11 ARG A 4 4.832 5.316 3.568 1.00 54.23 H new ATOM 0 HH12 ARG A 4 6.488 5.542 4.141 1.00 54.23 H new ATOM 0 HH21 ARG A 4 7.927 5.233 0.938 1.00 61.34 H new ATOM 0 HH22 ARG A 4 8.233 5.495 2.658 1.00 61.34 H new ATOM 69 N LYS A 5 2.424 -0.522 0.369 1.00 14.51 N ATOM 70 CA LYS A 5 2.399 -1.617 -0.593 1.00 53.03 C ATOM 71 C LYS A 5 2.043 -1.109 -1.987 1.00 42.24 C ATOM 72 O LYS A 5 1.086 -0.353 -2.158 1.00 33.43 O ATOM 73 CB LYS A 5 1.393 -2.684 -0.156 1.00 61.11 C ATOM 74 CG LYS A 5 1.740 -4.081 -0.641 1.00 31.11 C ATOM 75 CD LYS A 5 1.255 -4.316 -2.062 1.00 52.54 C ATOM 76 CE LYS A 5 0.977 -5.788 -2.321 1.00 74.23 C ATOM 77 NZ LYS A 5 2.226 -6.599 -2.307 1.00 31.24 N ATOM 0 H LYS A 5 1.503 -0.174 0.635 1.00 14.51 H new ATOM 0 HA LYS A 5 3.395 -2.058 -0.629 1.00 53.03 H new ATOM 0 HB2 LYS A 5 1.333 -2.691 0.932 1.00 61.11 H new ATOM 0 HB3 LYS A 5 0.405 -2.414 -0.528 1.00 61.11 H new ATOM 0 HG2 LYS A 5 2.820 -4.225 -0.596 1.00 31.11 H new ATOM 0 HG3 LYS A 5 1.292 -4.819 0.024 1.00 31.11 H new ATOM 0 HD2 LYS A 5 0.348 -3.737 -2.238 1.00 52.54 H new ATOM 0 HD3 LYS A 5 2.005 -3.957 -2.767 1.00 52.54 H new ATOM 0 HE2 LYS A 5 0.290 -6.166 -1.564 1.00 74.23 H new ATOM 0 HE3 LYS A 5 0.482 -5.900 -3.286 1.00 74.23 H new ATOM 0 HZ1 LYS A 5 1.994 -7.597 -2.487 1.00 31.24 H new ATOM 0 HZ2 LYS A 5 2.872 -6.255 -3.046 1.00 31.24 H new ATOM 0 HZ3 LYS A 5 2.685 -6.513 -1.378 1.00 31.24 H new ATOM 91 N VAL A 6 2.818 -1.528 -2.982 1.00 25.12 N ATOM 92 CA VAL A 6 2.584 -1.118 -4.360 1.00 10.21 C ATOM 93 C VAL A 6 1.794 -2.176 -5.122 1.00 44.14 C ATOM 94 O VAL A 6 2.067 -3.371 -5.006 1.00 75.44 O ATOM 95 CB VAL A 6 3.909 -0.849 -5.100 1.00 35.42 C ATOM 96 CG1 VAL A 6 4.730 -2.125 -5.203 1.00 0.50 C ATOM 97 CG2 VAL A 6 3.639 -0.265 -6.478 1.00 0.42 C ATOM 0 H VAL A 6 3.615 -2.153 -2.858 1.00 25.12 H new ATOM 0 HA VAL A 6 2.005 -0.195 -4.321 1.00 10.21 H new ATOM 0 HB VAL A 6 4.484 -0.121 -4.529 1.00 35.42 H new ATOM 0 HG11 VAL A 6 5.662 -1.917 -5.728 1.00 0.50 H new ATOM 0 HG12 VAL A 6 4.952 -2.496 -4.203 1.00 0.50 H new ATOM 0 HG13 VAL A 6 4.165 -2.878 -5.752 1.00 0.50 H new ATOM 0 HG21 VAL A 6 4.585 -0.081 -6.987 1.00 0.42 H new ATOM 0 HG22 VAL A 6 3.044 -0.968 -7.061 1.00 0.42 H new ATOM 0 HG23 VAL A 6 3.094 0.673 -6.375 1.00 0.42 H new ATOM 107 N TYR A 7 0.817 -1.730 -5.902 1.00 41.22 N ATOM 108 CA TYR A 7 -0.014 -2.639 -6.683 1.00 64.11 C ATOM 109 C TYR A 7 0.449 -2.688 -8.136 1.00 21.12 C ATOM 110 O TYR A 7 1.147 -1.799 -8.623 1.00 52.41 O ATOM 111 CB TYR A 7 -1.480 -2.207 -6.617 1.00 30.40 C ATOM 112 CG TYR A 7 -2.245 -2.835 -5.474 1.00 11.23 C ATOM 113 CD1 TYR A 7 -1.903 -2.565 -4.154 1.00 32.15 C ATOM 114 CD2 TYR A 7 -3.308 -3.696 -5.712 1.00 53.22 C ATOM 115 CE1 TYR A 7 -2.598 -3.136 -3.105 1.00 75.11 C ATOM 116 CE2 TYR A 7 -4.009 -4.270 -4.671 1.00 35.24 C ATOM 117 CZ TYR A 7 -3.652 -3.988 -3.369 1.00 42.31 C ATOM 118 OH TYR A 7 -4.347 -4.559 -2.328 1.00 50.43 O ATOM 0 H TYR A 7 0.580 -0.744 -6.011 1.00 41.22 H new ATOM 0 HA TYR A 7 0.083 -3.637 -6.256 1.00 64.11 H new ATOM 0 HB2 TYR A 7 -1.527 -1.122 -6.522 1.00 30.40 H new ATOM 0 HB3 TYR A 7 -1.969 -2.466 -7.556 1.00 30.40 H new ATOM 0 HD1 TYR A 7 -1.080 -1.898 -3.945 1.00 32.15 H new ATOM 0 HD2 TYR A 7 -3.591 -3.920 -6.730 1.00 53.22 H new ATOM 0 HE1 TYR A 7 -2.319 -2.917 -2.085 1.00 75.11 H new ATOM 0 HE2 TYR A 7 -4.833 -4.937 -4.875 1.00 35.24 H new ATOM 0 HH TYR A 7 -5.058 -5.131 -2.684 1.00 50.43 H new ATOM 128 N PRO A 8 0.050 -3.754 -8.847 1.00 1.31 N ATOM 129 CA PRO A 8 0.410 -3.945 -10.255 1.00 44.44 C ATOM 130 C PRO A 8 -0.288 -2.948 -11.174 1.00 12.34 C ATOM 131 O PRO A 8 0.149 -2.716 -12.300 1.00 12.22 O ATOM 132 CB PRO A 8 -0.065 -5.369 -10.552 1.00 71.12 C ATOM 133 CG PRO A 8 -1.159 -5.616 -9.571 1.00 44.45 C ATOM 134 CD PRO A 8 -0.783 -4.852 -8.331 1.00 63.11 C ATOM 0 HA PRO A 8 1.475 -3.791 -10.427 1.00 44.44 H new ATOM 0 HB2 PRO A 8 -0.424 -5.461 -11.577 1.00 71.12 H new ATOM 0 HB3 PRO A 8 0.744 -6.089 -10.432 1.00 71.12 H new ATOM 0 HG2 PRO A 8 -2.118 -5.277 -9.962 1.00 44.45 H new ATOM 0 HG3 PRO A 8 -1.260 -6.680 -9.358 1.00 44.45 H new ATOM 0 HD2 PRO A 8 -1.663 -4.477 -7.808 1.00 63.11 H new ATOM 0 HD3 PRO A 8 -0.234 -5.476 -7.626 1.00 63.11 H new ATOM 142 N ASN A 9 -1.375 -2.360 -10.684 1.00 22.52 N ATOM 143 CA ASN A 9 -2.134 -1.388 -11.461 1.00 73.01 C ATOM 144 C ASN A 9 -1.329 -0.109 -11.667 1.00 1.52 C ATOM 145 O ASN A 9 -1.617 0.680 -12.566 1.00 64.44 O ATOM 146 CB ASN A 9 -3.456 -1.065 -10.761 1.00 71.35 C ATOM 147 CG ASN A 9 -4.217 -2.314 -10.357 1.00 44.32 C ATOM 148 OD1 ASN A 9 -4.146 -2.752 -9.210 1.00 34.52 O ATOM 149 ND2 ASN A 9 -4.949 -2.892 -11.302 1.00 74.43 N ATOM 0 H ASN A 9 -1.749 -2.540 -9.752 1.00 22.52 H new ATOM 0 HA ASN A 9 -2.345 -1.825 -12.437 1.00 73.01 H new ATOM 0 HB2 ASN A 9 -3.257 -0.462 -9.875 1.00 71.35 H new ATOM 0 HB3 ASN A 9 -4.077 -0.463 -11.424 1.00 71.35 H new ATOM 0 HD21 ASN A 9 -5.482 -3.735 -11.090 1.00 74.43 H new ATOM 0 HD22 ASN A 9 -4.978 -2.493 -12.240 1.00 74.43 H new ATOM 156 N GLY A 10 -0.318 0.090 -10.826 1.00 71.30 N ATOM 157 CA GLY A 10 0.513 1.275 -10.932 1.00 53.01 C ATOM 158 C GLY A 10 0.232 2.281 -9.835 1.00 13.12 C ATOM 159 O GLY A 10 0.770 3.388 -9.846 1.00 10.44 O ATOM 0 H GLY A 10 -0.060 -0.548 -10.073 1.00 71.30 H new ATOM 0 HA2 GLY A 10 1.563 0.983 -10.893 1.00 53.01 H new ATOM 0 HA3 GLY A 10 0.349 1.745 -11.902 1.00 53.01 H new ATOM 163 N SER A 11 -0.617 1.898 -8.886 1.00 4.22 N ATOM 164 CA SER A 11 -0.973 2.778 -7.779 1.00 30.41 C ATOM 165 C SER A 11 -0.456 2.222 -6.456 1.00 14.25 C ATOM 166 O SER A 11 -0.090 1.050 -6.363 1.00 5.05 O ATOM 167 CB SER A 11 -2.492 2.957 -7.712 1.00 4.44 C ATOM 168 OG SER A 11 -2.838 4.061 -6.895 1.00 14.25 O ATOM 0 H SER A 11 -1.071 0.985 -8.862 1.00 4.22 H new ATOM 0 HA SER A 11 -0.507 3.748 -7.952 1.00 30.41 H new ATOM 0 HB2 SER A 11 -2.889 3.105 -8.716 1.00 4.44 H new ATOM 0 HB3 SER A 11 -2.951 2.050 -7.318 1.00 4.44 H new ATOM 0 HG SER A 11 -3.813 4.156 -6.869 1.00 14.25 H new ATOM 174 N ILE A 12 -0.429 3.072 -5.434 1.00 75.13 N ATOM 175 CA ILE A 12 0.042 2.667 -4.116 1.00 33.10 C ATOM 176 C ILE A 12 -1.099 2.655 -3.104 1.00 74.01 C ATOM 177 O ILE A 12 -1.935 3.559 -3.085 1.00 33.42 O ATOM 178 CB ILE A 12 1.155 3.600 -3.605 1.00 40.43 C ATOM 179 CG1 ILE A 12 2.223 3.793 -4.683 1.00 41.02 C ATOM 180 CG2 ILE A 12 1.774 3.039 -2.333 1.00 53.33 C ATOM 181 CD1 ILE A 12 3.318 4.758 -4.285 1.00 14.10 C ATOM 0 H ILE A 12 -0.728 4.045 -5.494 1.00 75.13 H new ATOM 0 HA ILE A 12 0.443 1.659 -4.221 1.00 33.10 H new ATOM 0 HB ILE A 12 0.718 4.572 -3.375 1.00 40.43 H new ATOM 0 HG12 ILE A 12 2.669 2.827 -4.917 1.00 41.02 H new ATOM 0 HG13 ILE A 12 1.746 4.153 -5.595 1.00 41.02 H new ATOM 0 HG21 ILE A 12 2.559 3.710 -1.984 1.00 53.33 H new ATOM 0 HG22 ILE A 12 1.006 2.948 -1.564 1.00 53.33 H new ATOM 0 HG23 ILE A 12 2.200 2.057 -2.538 1.00 53.33 H new ATOM 0 HD11 ILE A 12 4.039 4.845 -5.098 1.00 14.10 H new ATOM 0 HD12 ILE A 12 2.884 5.736 -4.079 1.00 14.10 H new ATOM 0 HD13 ILE A 12 3.821 4.389 -3.391 1.00 14.10 H new ATOM 193 N SER A 13 -1.127 1.626 -2.263 1.00 52.32 N ATOM 194 CA SER A 13 -2.167 1.495 -1.249 1.00 53.13 C ATOM 195 C SER A 13 -2.199 2.722 -0.343 1.00 51.03 C ATOM 196 O SER A 13 -1.173 3.357 -0.103 1.00 45.50 O ATOM 197 CB SER A 13 -1.937 0.235 -0.413 1.00 61.32 C ATOM 198 OG SER A 13 -2.845 0.171 0.673 1.00 4.20 O ATOM 0 H SER A 13 -0.441 0.871 -2.264 1.00 52.32 H new ATOM 0 HA SER A 13 -3.128 1.415 -1.757 1.00 53.13 H new ATOM 0 HB2 SER A 13 -2.053 -0.648 -1.041 1.00 61.32 H new ATOM 0 HB3 SER A 13 -0.914 0.226 -0.037 1.00 61.32 H new ATOM 0 HG SER A 13 -2.679 -0.644 1.191 1.00 4.20 H new ATOM 204 N ASP A 14 -3.386 3.048 0.157 1.00 1.12 N ATOM 205 CA ASP A 14 -3.553 4.198 1.038 1.00 13.41 C ATOM 206 C ASP A 14 -3.770 3.751 2.480 1.00 21.44 C ATOM 207 O ASP A 14 -3.272 4.376 3.417 1.00 63.40 O ATOM 208 CB ASP A 14 -4.733 5.055 0.574 1.00 12.45 C ATOM 209 CG ASP A 14 -5.036 6.190 1.533 1.00 10.12 C ATOM 210 OD1 ASP A 14 -4.453 7.281 1.363 1.00 11.43 O ATOM 211 OD2 ASP A 14 -5.856 5.987 2.454 1.00 44.11 O ATOM 0 H ASP A 14 -4.246 2.533 -0.032 1.00 1.12 H new ATOM 0 HA ASP A 14 -2.641 4.794 0.994 1.00 13.41 H new ATOM 0 HB2 ASP A 14 -4.515 5.465 -0.412 1.00 12.45 H new ATOM 0 HB3 ASP A 14 -5.617 4.426 0.470 1.00 12.45 H new ATOM 216 N TYR A 15 -4.518 2.666 2.652 1.00 0.11 N ATOM 217 CA TYR A 15 -4.803 2.137 3.980 1.00 31.04 C ATOM 218 C TYR A 15 -4.268 0.715 4.127 1.00 53.53 C ATOM 219 O TYR A 15 -4.385 -0.102 3.213 1.00 15.30 O ATOM 220 CB TYR A 15 -6.309 2.157 4.247 1.00 31.33 C ATOM 221 CG TYR A 15 -6.703 1.493 5.547 1.00 64.42 C ATOM 222 CD1 TYR A 15 -6.326 2.036 6.769 1.00 21.12 C ATOM 223 CD2 TYR A 15 -7.450 0.322 5.553 1.00 33.43 C ATOM 224 CE1 TYR A 15 -6.683 1.433 7.960 1.00 44.01 C ATOM 225 CE2 TYR A 15 -7.812 -0.288 6.739 1.00 70.44 C ATOM 226 CZ TYR A 15 -7.427 0.271 7.939 1.00 2.24 C ATOM 227 OH TYR A 15 -7.784 -0.334 9.123 1.00 52.24 O ATOM 0 H TYR A 15 -4.938 2.136 1.888 1.00 0.11 H new ATOM 0 HA TYR A 15 -4.302 2.772 4.711 1.00 31.04 H new ATOM 0 HB2 TYR A 15 -6.654 3.191 4.258 1.00 31.33 H new ATOM 0 HB3 TYR A 15 -6.822 1.659 3.424 1.00 31.33 H new ATOM 0 HD1 TYR A 15 -5.744 2.945 6.788 1.00 21.12 H new ATOM 0 HD2 TYR A 15 -7.753 -0.119 4.615 1.00 33.43 H new ATOM 0 HE1 TYR A 15 -6.382 1.868 8.901 1.00 44.01 H new ATOM 0 HE2 TYR A 15 -8.394 -1.198 6.726 1.00 70.44 H new ATOM 0 HH TYR A 15 -8.307 -1.141 8.933 1.00 52.24 H new ATOM 237 N CYS A 16 -3.681 0.428 5.283 1.00 32.41 N ATOM 238 CA CYS A 16 -3.128 -0.894 5.553 1.00 1.12 C ATOM 239 C CYS A 16 -3.550 -1.390 6.933 1.00 4.45 C ATOM 240 O CYS A 16 -3.933 -0.600 7.796 1.00 5.43 O ATOM 241 CB CYS A 16 -1.602 -0.860 5.456 1.00 64.14 C ATOM 242 SG CYS A 16 -0.828 0.514 6.367 1.00 12.15 S ATOM 0 H CYS A 16 -3.576 1.093 6.049 1.00 32.41 H new ATOM 0 HA CYS A 16 -3.518 -1.583 4.804 1.00 1.12 H new ATOM 0 HB2 CYS A 16 -1.204 -1.802 5.834 1.00 64.14 H new ATOM 0 HB3 CYS A 16 -1.317 -0.792 4.406 1.00 64.14 H new ATOM 247 N GLU A 17 -3.476 -2.701 7.133 1.00 25.40 N ATOM 248 CA GLU A 17 -3.850 -3.301 8.408 1.00 3.05 C ATOM 249 C GLU A 17 -2.628 -3.477 9.307 1.00 54.30 C ATOM 250 O GLU A 17 -1.542 -3.819 8.836 1.00 15.23 O ATOM 251 CB GLU A 17 -4.528 -4.653 8.181 1.00 23.41 C ATOM 252 CG GLU A 17 -4.890 -5.377 9.468 1.00 33.22 C ATOM 253 CD GLU A 17 -5.735 -6.613 9.225 1.00 54.43 C ATOM 254 OE1 GLU A 17 -6.977 -6.483 9.189 1.00 62.22 O ATOM 255 OE2 GLU A 17 -5.156 -7.707 9.071 1.00 43.01 O ATOM 0 H GLU A 17 -3.161 -3.368 6.429 1.00 25.40 H new ATOM 0 HA GLU A 17 -4.551 -2.630 8.904 1.00 3.05 H new ATOM 0 HB2 GLU A 17 -5.433 -4.502 7.592 1.00 23.41 H new ATOM 0 HB3 GLU A 17 -3.866 -5.287 7.591 1.00 23.41 H new ATOM 0 HG2 GLU A 17 -3.976 -5.663 9.989 1.00 33.22 H new ATOM 0 HG3 GLU A 17 -5.431 -4.695 10.124 1.00 33.22 H new ATOM 262 N TYR A 18 -2.814 -3.240 10.600 1.00 34.53 N ATOM 263 CA TYR A 18 -1.728 -3.369 11.564 1.00 4.42 C ATOM 264 C TYR A 18 -1.459 -4.835 11.889 1.00 31.15 C ATOM 265 O TYR A 18 -0.317 -5.231 12.118 1.00 23.33 O ATOM 266 CB TYR A 18 -2.062 -2.604 12.846 1.00 61.01 C ATOM 267 CG TYR A 18 -0.868 -2.378 13.745 1.00 24.53 C ATOM 268 CD1 TYR A 18 -0.003 -1.312 13.531 1.00 64.04 C ATOM 269 CD2 TYR A 18 -0.605 -3.230 14.812 1.00 61.43 C ATOM 270 CE1 TYR A 18 1.089 -1.103 14.349 1.00 1.42 C ATOM 271 CE2 TYR A 18 0.484 -3.027 15.636 1.00 31.41 C ATOM 272 CZ TYR A 18 1.329 -1.962 15.401 1.00 72.52 C ATOM 273 OH TYR A 18 2.416 -1.756 16.219 1.00 12.11 O ATOM 0 H TYR A 18 -3.706 -2.958 11.005 1.00 34.53 H new ATOM 0 HA TYR A 18 -0.829 -2.943 11.119 1.00 4.42 H new ATOM 0 HB2 TYR A 18 -2.494 -1.639 12.581 1.00 61.01 H new ATOM 0 HB3 TYR A 18 -2.824 -3.154 13.399 1.00 61.01 H new ATOM 0 HD1 TYR A 18 -0.188 -0.635 12.710 1.00 64.04 H new ATOM 0 HD2 TYR A 18 -1.264 -4.065 14.999 1.00 61.43 H new ATOM 0 HE1 TYR A 18 1.752 -0.271 14.166 1.00 1.42 H new ATOM 0 HE2 TYR A 18 0.673 -3.698 16.460 1.00 31.41 H new ATOM 0 HH TYR A 18 2.440 -2.449 16.911 1.00 12.11 H new TER 283 TYR A 18