USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=6 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+ -128:sc= 0.36 (180deg=-0.166) 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 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -112:sc= 0.717 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 4.404 5.959 10.070 1.00 30.42 N ATOM 2 CA ASP A 1 5.359 5.077 9.411 1.00 60.24 C ATOM 3 C ASP A 1 4.838 3.643 9.373 1.00 41.04 C ATOM 4 O ASP A 1 5.108 2.849 10.274 1.00 14.32 O ATOM 5 CB ASP A 1 6.709 5.123 10.130 1.00 52.04 C ATOM 6 CG ASP A 1 6.578 4.892 11.622 1.00 72.42 C ATOM 7 OD1 ASP A 1 6.128 5.817 12.329 1.00 71.31 O ATOM 8 OD2 ASP A 1 6.927 3.784 12.085 1.00 71.25 O ATOM 0 H1 ASP A 1 4.209 6.778 9.459 1.00 30.42 H new ATOM 0 H2 ASP A 1 3.520 5.442 10.248 1.00 30.42 H new ATOM 0 H3 ASP A 1 4.801 6.288 10.973 1.00 30.42 H new ATOM 0 HA ASP A 1 5.490 5.425 8.386 1.00 60.24 H new ATOM 0 HB2 ASP A 1 7.370 4.367 9.705 1.00 52.04 H new ATOM 0 HB3 ASP A 1 7.178 6.091 9.955 1.00 52.04 H new ATOM 13 N CYS A 2 4.090 3.319 8.323 1.00 20.54 N ATOM 14 CA CYS A 2 3.530 1.982 8.168 1.00 74.24 C ATOM 15 C CYS A 2 3.922 1.382 6.820 1.00 54.04 C ATOM 16 O CYS A 2 4.046 2.094 5.823 1.00 72.32 O ATOM 17 CB CYS A 2 2.006 2.027 8.293 1.00 13.42 C ATOM 18 SG CYS A 2 1.212 0.388 8.308 1.00 73.14 S ATOM 0 H CYS A 2 3.858 3.964 7.568 1.00 20.54 H new ATOM 0 HA CYS A 2 3.935 1.351 8.960 1.00 74.24 H new ATOM 0 HB2 CYS A 2 1.743 2.555 9.210 1.00 13.42 H new ATOM 0 HB3 CYS A 2 1.601 2.607 7.464 1.00 13.42 H new ATOM 23 N LYS A 3 4.116 0.068 6.798 1.00 74.01 N ATOM 24 CA LYS A 3 4.491 -0.630 5.574 1.00 2.04 C ATOM 25 C LYS A 3 3.338 -0.638 4.576 1.00 41.45 C ATOM 26 O LYS A 3 2.278 -1.204 4.841 1.00 13.44 O ATOM 27 CB LYS A 3 4.915 -2.066 5.892 1.00 74.22 C ATOM 28 CG LYS A 3 5.404 -2.838 4.679 1.00 23.40 C ATOM 29 CD LYS A 3 5.957 -4.199 5.070 1.00 54.12 C ATOM 30 CE LYS A 3 6.135 -5.097 3.856 1.00 23.20 C ATOM 31 NZ LYS A 3 7.389 -4.787 3.114 1.00 12.32 N ATOM 0 H LYS A 3 4.020 -0.536 7.615 1.00 74.01 H new ATOM 0 HA LYS A 3 5.331 -0.100 5.126 1.00 2.04 H new ATOM 0 HB2 LYS A 3 5.706 -2.045 6.642 1.00 74.22 H new ATOM 0 HB3 LYS A 3 4.071 -2.596 6.334 1.00 74.22 H new ATOM 0 HG2 LYS A 3 4.583 -2.967 3.973 1.00 23.40 H new ATOM 0 HG3 LYS A 3 6.177 -2.263 4.168 1.00 23.40 H new ATOM 0 HD2 LYS A 3 6.915 -4.073 5.574 1.00 54.12 H new ATOM 0 HD3 LYS A 3 5.283 -4.676 5.781 1.00 54.12 H new ATOM 0 HE2 LYS A 3 6.150 -6.139 4.175 1.00 23.20 H new ATOM 0 HE3 LYS A 3 5.281 -4.980 3.189 1.00 23.20 H new ATOM 0 HZ1 LYS A 3 7.473 -5.421 2.294 1.00 12.32 H new ATOM 0 HZ2 LYS A 3 7.364 -3.800 2.787 1.00 12.32 H new ATOM 0 HZ3 LYS A 3 8.207 -4.923 3.742 1.00 12.32 H new ATOM 45 N ARG A 4 3.554 -0.007 3.426 1.00 2.02 N ATOM 46 CA ARG A 4 2.532 0.059 2.388 1.00 0.10 C ATOM 47 C ARG A 4 2.678 -1.102 1.409 1.00 60.35 C ATOM 48 O ARG A 4 3.659 -1.844 1.449 1.00 23.03 O ATOM 49 CB ARG A 4 2.624 1.388 1.636 1.00 13.11 C ATOM 50 CG ARG A 4 2.650 2.604 2.550 1.00 74.55 C ATOM 51 CD ARG A 4 2.808 3.892 1.758 1.00 70.22 C ATOM 52 NE ARG A 4 2.928 5.058 2.628 1.00 2.51 N ATOM 53 CZ ARG A 4 3.300 6.259 2.200 1.00 11.44 C ATOM 54 NH1 ARG A 4 3.585 6.452 0.920 1.00 21.05 N ATOM 55 NH2 ARG A 4 3.386 7.272 3.054 1.00 52.04 N ATOM 0 H ARG A 4 4.427 0.465 3.190 1.00 2.02 H new ATOM 0 HA ARG A 4 1.556 -0.012 2.868 1.00 0.10 H new ATOM 0 HB2 ARG A 4 3.524 1.387 1.021 1.00 13.11 H new ATOM 0 HB3 ARG A 4 1.775 1.472 0.958 1.00 13.11 H new ATOM 0 HG2 ARG A 4 1.729 2.644 3.131 1.00 74.55 H new ATOM 0 HG3 ARG A 4 3.471 2.509 3.260 1.00 74.55 H new ATOM 0 HD2 ARG A 4 3.691 3.821 1.123 1.00 70.22 H new ATOM 0 HD3 ARG A 4 1.950 4.019 1.098 1.00 70.22 H new ATOM 0 HE ARG A 4 2.714 4.944 3.619 1.00 2.51 H new ATOM 0 HH11 ARG A 4 3.519 5.677 0.260 1.00 21.05 H new ATOM 0 HH12 ARG A 4 3.870 7.376 0.595 1.00 21.05 H new ATOM 0 HH21 ARG A 4 3.166 7.128 4.040 1.00 52.04 H new ATOM 0 HH22 ARG A 4 3.672 8.194 2.724 1.00 52.04 H new ATOM 69 N LYS A 5 1.694 -1.254 0.529 1.00 74.34 N ATOM 70 CA LYS A 5 1.711 -2.323 -0.462 1.00 54.03 C ATOM 71 C LYS A 5 1.586 -1.759 -1.874 1.00 51.45 C ATOM 72 O LYS A 5 0.758 -0.885 -2.134 1.00 22.11 O ATOM 73 CB LYS A 5 0.574 -3.313 -0.195 1.00 43.31 C ATOM 74 CG LYS A 5 0.737 -4.090 1.099 1.00 72.41 C ATOM 75 CD LYS A 5 -0.592 -4.636 1.592 1.00 14.03 C ATOM 76 CE LYS A 5 -0.901 -5.992 0.977 1.00 21.41 C ATOM 77 NZ LYS A 5 -2.033 -6.671 1.668 1.00 1.51 N ATOM 0 H LYS A 5 0.874 -0.649 0.482 1.00 74.34 H new ATOM 0 HA LYS A 5 2.665 -2.844 -0.381 1.00 54.03 H new ATOM 0 HB2 LYS A 5 -0.371 -2.770 -0.166 1.00 43.31 H new ATOM 0 HB3 LYS A 5 0.513 -4.016 -1.026 1.00 43.31 H new ATOM 0 HG2 LYS A 5 1.435 -4.913 0.945 1.00 72.41 H new ATOM 0 HG3 LYS A 5 1.171 -3.443 1.861 1.00 72.41 H new ATOM 0 HD2 LYS A 5 -0.569 -4.725 2.678 1.00 14.03 H new ATOM 0 HD3 LYS A 5 -1.389 -3.934 1.346 1.00 14.03 H new ATOM 0 HE2 LYS A 5 -1.143 -5.865 -0.078 1.00 21.41 H new ATOM 0 HE3 LYS A 5 -0.014 -6.624 1.027 1.00 21.41 H new ATOM 0 HZ1 LYS A 5 -2.212 -7.592 1.219 1.00 1.51 H new ATOM 0 HZ2 LYS A 5 -1.792 -6.815 2.669 1.00 1.51 H new ATOM 0 HZ3 LYS A 5 -2.886 -6.081 1.599 1.00 1.51 H new ATOM 91 N VAL A 6 2.412 -2.265 -2.784 1.00 74.05 N ATOM 92 CA VAL A 6 2.392 -1.814 -4.170 1.00 50.55 C ATOM 93 C VAL A 6 1.437 -2.655 -5.009 1.00 73.00 C ATOM 94 O VAL A 6 1.473 -3.885 -4.964 1.00 22.15 O ATOM 95 CB VAL A 6 3.797 -1.870 -4.800 1.00 34.55 C ATOM 96 CG1 VAL A 6 3.755 -1.396 -6.244 1.00 0.10 C ATOM 97 CG2 VAL A 6 4.779 -1.042 -3.985 1.00 55.32 C ATOM 0 H VAL A 6 3.104 -2.988 -2.586 1.00 74.05 H new ATOM 0 HA VAL A 6 2.047 -0.780 -4.160 1.00 50.55 H new ATOM 0 HB VAL A 6 4.138 -2.905 -4.794 1.00 34.55 H new ATOM 0 HG11 VAL A 6 4.757 -1.443 -6.672 1.00 0.10 H new ATOM 0 HG12 VAL A 6 3.085 -2.036 -6.818 1.00 0.10 H new ATOM 0 HG13 VAL A 6 3.393 -0.368 -6.279 1.00 0.10 H new ATOM 0 HG21 VAL A 6 5.766 -1.093 -4.444 1.00 55.32 H new ATOM 0 HG22 VAL A 6 4.445 -0.005 -3.957 1.00 55.32 H new ATOM 0 HG23 VAL A 6 4.831 -1.434 -2.969 1.00 55.32 H new ATOM 107 N TYR A 7 0.583 -1.985 -5.775 1.00 42.41 N ATOM 108 CA TYR A 7 -0.383 -2.671 -6.624 1.00 51.30 C ATOM 109 C TYR A 7 0.104 -2.727 -8.068 1.00 75.43 C ATOM 110 O TYR A 7 0.973 -1.964 -8.488 1.00 3.41 O ATOM 111 CB TYR A 7 -1.741 -1.967 -6.558 1.00 3.01 C ATOM 112 CG TYR A 7 -2.640 -2.487 -5.460 1.00 25.45 C ATOM 113 CD1 TYR A 7 -2.184 -2.581 -4.149 1.00 71.51 C ATOM 114 CD2 TYR A 7 -3.943 -2.886 -5.730 1.00 43.51 C ATOM 115 CE1 TYR A 7 -3.002 -3.057 -3.142 1.00 23.33 C ATOM 116 CE2 TYR A 7 -4.767 -3.360 -4.729 1.00 73.13 C ATOM 117 CZ TYR A 7 -4.292 -3.444 -3.437 1.00 75.22 C ATOM 118 OH TYR A 7 -5.111 -3.918 -2.437 1.00 45.23 O ATOM 0 H TYR A 7 0.540 -0.967 -5.825 1.00 42.41 H new ATOM 0 HA TYR A 7 -0.492 -3.692 -6.257 1.00 51.30 H new ATOM 0 HB2 TYR A 7 -1.580 -0.899 -6.409 1.00 3.01 H new ATOM 0 HB3 TYR A 7 -2.248 -2.083 -7.516 1.00 3.01 H new ATOM 0 HD1 TYR A 7 -1.175 -2.277 -3.914 1.00 71.51 H new ATOM 0 HD2 TYR A 7 -4.318 -2.824 -6.741 1.00 43.51 H new ATOM 0 HE1 TYR A 7 -2.633 -3.125 -2.129 1.00 23.33 H new ATOM 0 HE2 TYR A 7 -5.778 -3.663 -4.956 1.00 73.13 H new ATOM 0 HH TYR A 7 -5.987 -4.146 -2.812 1.00 45.23 H new ATOM 128 N PRO A 8 -0.472 -3.654 -8.850 1.00 33.25 N ATOM 129 CA PRO A 8 -0.114 -3.833 -10.259 1.00 71.54 C ATOM 130 C PRO A 8 -0.581 -2.670 -11.129 1.00 20.32 C ATOM 131 O PRO A 8 -0.075 -2.464 -12.231 1.00 0.24 O ATOM 132 CB PRO A 8 -0.846 -5.120 -10.651 1.00 13.44 C ATOM 133 CG PRO A 8 -1.995 -5.203 -9.706 1.00 31.03 C ATOM 134 CD PRO A 8 -1.516 -4.597 -8.415 1.00 75.04 C ATOM 0 HA PRO A 8 0.966 -3.879 -10.402 1.00 71.54 H new ATOM 0 HB2 PRO A 8 -1.186 -5.083 -11.686 1.00 13.44 H new ATOM 0 HB3 PRO A 8 -0.195 -5.989 -10.560 1.00 13.44 H new ATOM 0 HG2 PRO A 8 -2.859 -4.663 -10.094 1.00 31.03 H new ATOM 0 HG3 PRO A 8 -2.306 -6.237 -9.560 1.00 31.03 H new ATOM 0 HD2 PRO A 8 -2.322 -4.089 -7.886 1.00 75.04 H new ATOM 0 HD3 PRO A 8 -1.118 -5.354 -7.739 1.00 75.04 H new ATOM 142 N ASN A 9 -1.550 -1.912 -10.625 1.00 2.54 N ATOM 143 CA ASN A 9 -2.085 -0.769 -11.355 1.00 42.10 C ATOM 144 C ASN A 9 -1.044 0.341 -11.465 1.00 51.23 C ATOM 145 O ASN A 9 -1.146 1.220 -12.321 1.00 61.33 O ATOM 146 CB ASN A 9 -3.343 -0.238 -10.664 1.00 24.03 C ATOM 147 CG ASN A 9 -4.419 -1.298 -10.529 1.00 43.24 C ATOM 148 OD1 ASN A 9 -5.001 -1.737 -11.522 1.00 14.32 O ATOM 149 ND2 ASN A 9 -4.688 -1.714 -9.297 1.00 73.41 N ATOM 0 H ASN A 9 -1.980 -2.069 -9.714 1.00 2.54 H new ATOM 0 HA ASN A 9 -2.345 -1.101 -12.360 1.00 42.10 H new ATOM 0 HB2 ASN A 9 -3.080 0.137 -9.675 1.00 24.03 H new ATOM 0 HB3 ASN A 9 -3.737 0.606 -11.231 1.00 24.03 H new ATOM 0 HD21 ASN A 9 -5.402 -2.426 -9.144 1.00 73.41 H new ATOM 0 HD22 ASN A 9 -4.180 -1.322 -8.504 1.00 73.41 H new ATOM 156 N GLY A 10 -0.042 0.296 -10.592 1.00 60.12 N ATOM 157 CA GLY A 10 1.003 1.302 -10.608 1.00 52.33 C ATOM 158 C GLY A 10 0.881 2.282 -9.458 1.00 2.21 C ATOM 159 O GLY A 10 1.621 3.263 -9.389 1.00 1.11 O ATOM 0 H GLY A 10 0.064 -0.420 -9.873 1.00 60.12 H new ATOM 0 HA2 GLY A 10 1.976 0.812 -10.562 1.00 52.33 H new ATOM 0 HA3 GLY A 10 0.964 1.847 -11.551 1.00 52.33 H new ATOM 163 N SER A 11 -0.055 2.016 -8.553 1.00 2.13 N ATOM 164 CA SER A 11 -0.274 2.886 -7.402 1.00 31.33 C ATOM 165 C SER A 11 0.034 2.151 -6.100 1.00 61.35 C ATOM 166 O SER A 11 0.211 0.933 -6.089 1.00 72.31 O ATOM 167 CB SER A 11 -1.717 3.392 -7.386 1.00 72.22 C ATOM 168 OG SER A 11 -1.810 4.646 -6.734 1.00 73.00 O ATOM 0 H SER A 11 -0.674 1.206 -8.594 1.00 2.13 H new ATOM 0 HA SER A 11 0.401 3.738 -7.487 1.00 31.33 H new ATOM 0 HB2 SER A 11 -2.086 3.482 -8.408 1.00 72.22 H new ATOM 0 HB3 SER A 11 -2.354 2.667 -6.880 1.00 72.22 H new ATOM 0 HG SER A 11 -2.742 4.949 -6.739 1.00 73.00 H new ATOM 174 N ILE A 12 0.097 2.902 -5.006 1.00 10.11 N ATOM 175 CA ILE A 12 0.382 2.323 -3.698 1.00 72.04 C ATOM 176 C ILE A 12 -0.802 2.492 -2.753 1.00 74.41 C ATOM 177 O ILE A 12 -1.493 3.511 -2.780 1.00 40.15 O ATOM 178 CB ILE A 12 1.629 2.962 -3.060 1.00 43.21 C ATOM 179 CG1 ILE A 12 2.818 2.883 -4.020 1.00 70.45 C ATOM 180 CG2 ILE A 12 1.959 2.277 -1.742 1.00 50.05 C ATOM 181 CD1 ILE A 12 4.024 3.669 -3.556 1.00 10.22 C ATOM 0 H ILE A 12 -0.045 3.912 -4.999 1.00 10.11 H new ATOM 0 HA ILE A 12 0.569 1.261 -3.856 1.00 72.04 H new ATOM 0 HB ILE A 12 1.418 4.012 -2.859 1.00 43.21 H new ATOM 0 HG12 ILE A 12 3.103 1.839 -4.147 1.00 70.45 H new ATOM 0 HG13 ILE A 12 2.509 3.251 -4.998 1.00 70.45 H new ATOM 0 HG21 ILE A 12 2.843 2.740 -1.303 1.00 50.05 H new ATOM 0 HG22 ILE A 12 1.117 2.381 -1.057 1.00 50.05 H new ATOM 0 HG23 ILE A 12 2.154 1.219 -1.920 1.00 50.05 H new ATOM 0 HD11 ILE A 12 4.827 3.567 -4.285 1.00 10.22 H new ATOM 0 HD12 ILE A 12 3.756 4.721 -3.456 1.00 10.22 H new ATOM 0 HD13 ILE A 12 4.359 3.286 -2.592 1.00 10.22 H new ATOM 193 N SER A 13 -1.031 1.486 -1.915 1.00 13.24 N ATOM 194 CA SER A 13 -2.133 1.522 -0.960 1.00 32.52 C ATOM 195 C SER A 13 -2.012 2.728 -0.035 1.00 11.04 C ATOM 196 O SER A 13 -0.908 3.181 0.272 1.00 73.21 O ATOM 197 CB SER A 13 -2.164 0.233 -0.136 1.00 1.15 C ATOM 198 OG SER A 13 -3.271 0.220 0.749 1.00 2.10 O ATOM 0 H SER A 13 -0.468 0.636 -1.878 1.00 13.24 H new ATOM 0 HA SER A 13 -3.064 1.609 -1.520 1.00 32.52 H new ATOM 0 HB2 SER A 13 -2.217 -0.627 -0.803 1.00 1.15 H new ATOM 0 HB3 SER A 13 -1.239 0.139 0.432 1.00 1.15 H new ATOM 0 HG SER A 13 -2.951 0.280 1.673 1.00 2.10 H new ATOM 204 N ASP A 14 -3.154 3.245 0.406 1.00 41.02 N ATOM 205 CA ASP A 14 -3.177 4.398 1.298 1.00 3.21 C ATOM 206 C ASP A 14 -3.204 3.956 2.757 1.00 13.42 C ATOM 207 O ASP A 14 -2.500 4.516 3.599 1.00 63.52 O ATOM 208 CB ASP A 14 -4.391 5.279 0.996 1.00 42.33 C ATOM 209 CG ASP A 14 -5.681 4.486 0.942 1.00 54.21 C ATOM 210 OD1 ASP A 14 -5.961 3.877 -0.112 1.00 4.34 O ATOM 211 OD2 ASP A 14 -6.415 4.476 1.953 1.00 3.41 O ATOM 0 H ASP A 14 -4.076 2.884 0.160 1.00 41.02 H new ATOM 0 HA ASP A 14 -2.268 4.975 1.129 1.00 3.21 H new ATOM 0 HB2 ASP A 14 -4.475 6.052 1.760 1.00 42.33 H new ATOM 0 HB3 ASP A 14 -4.240 5.787 0.044 1.00 42.33 H new ATOM 216 N TYR A 15 -4.022 2.952 3.051 1.00 23.34 N ATOM 217 CA TYR A 15 -4.144 2.438 4.409 1.00 31.45 C ATOM 218 C TYR A 15 -3.518 1.052 4.526 1.00 62.32 C ATOM 219 O TYR A 15 -3.429 0.312 3.545 1.00 53.44 O ATOM 220 CB TYR A 15 -5.615 2.382 4.826 1.00 23.24 C ATOM 221 CG TYR A 15 -6.139 3.689 5.376 1.00 25.44 C ATOM 222 CD1 TYR A 15 -5.506 4.320 6.441 1.00 73.14 C ATOM 223 CD2 TYR A 15 -7.266 4.292 4.833 1.00 54.54 C ATOM 224 CE1 TYR A 15 -5.982 5.515 6.947 1.00 60.22 C ATOM 225 CE2 TYR A 15 -7.748 5.487 5.331 1.00 43.10 C ATOM 226 CZ TYR A 15 -7.103 6.094 6.389 1.00 42.22 C ATOM 227 OH TYR A 15 -7.579 7.283 6.889 1.00 15.22 O ATOM 0 H TYR A 15 -4.611 2.478 2.366 1.00 23.34 H new ATOM 0 HA TYR A 15 -3.610 3.115 5.075 1.00 31.45 H new ATOM 0 HB2 TYR A 15 -6.217 2.093 3.965 1.00 23.24 H new ATOM 0 HB3 TYR A 15 -5.741 1.604 5.579 1.00 23.24 H new ATOM 0 HD1 TYR A 15 -4.628 3.869 6.880 1.00 73.14 H new ATOM 0 HD2 TYR A 15 -7.775 3.818 4.007 1.00 54.54 H new ATOM 0 HE1 TYR A 15 -5.479 5.993 7.775 1.00 60.22 H new ATOM 0 HE2 TYR A 15 -8.624 5.943 4.895 1.00 43.10 H new ATOM 0 HH TYR A 15 -8.373 7.556 6.384 1.00 15.22 H new ATOM 237 N CYS A 16 -3.085 0.704 5.733 1.00 44.13 N ATOM 238 CA CYS A 16 -2.467 -0.593 5.980 1.00 21.40 C ATOM 239 C CYS A 16 -3.221 -1.357 7.064 1.00 21.33 C ATOM 240 O CYS A 16 -3.707 -0.767 8.029 1.00 23.02 O ATOM 241 CB CYS A 16 -1.004 -0.414 6.392 1.00 42.31 C ATOM 242 SG CYS A 16 -0.751 0.787 7.738 1.00 21.04 S ATOM 0 H CYS A 16 -3.151 1.303 6.556 1.00 44.13 H new ATOM 0 HA CYS A 16 -2.510 -1.170 5.056 1.00 21.40 H new ATOM 0 HB2 CYS A 16 -0.604 -1.380 6.702 1.00 42.31 H new ATOM 0 HB3 CYS A 16 -0.429 -0.095 5.522 1.00 42.31 H new ATOM 247 N GLU A 17 -3.314 -2.673 6.897 1.00 14.43 N ATOM 248 CA GLU A 17 -4.010 -3.517 7.862 1.00 45.41 C ATOM 249 C GLU A 17 -3.165 -4.734 8.229 1.00 13.32 C ATOM 250 O GLU A 17 -2.669 -5.445 7.355 1.00 13.13 O ATOM 251 CB GLU A 17 -5.358 -3.971 7.297 1.00 53.43 C ATOM 252 CG GLU A 17 -6.500 -3.019 7.610 1.00 42.54 C ATOM 253 CD GLU A 17 -6.917 -3.067 9.067 1.00 50.03 C ATOM 254 OE1 GLU A 17 -6.163 -2.553 9.918 1.00 22.12 O ATOM 255 OE2 GLU A 17 -8.000 -3.620 9.354 1.00 31.03 O ATOM 0 H GLU A 17 -2.917 -3.177 6.104 1.00 14.43 H new ATOM 0 HA GLU A 17 -4.181 -2.929 8.764 1.00 45.41 H new ATOM 0 HB2 GLU A 17 -5.272 -4.079 6.216 1.00 53.43 H new ATOM 0 HB3 GLU A 17 -5.597 -4.956 7.697 1.00 53.43 H new ATOM 0 HG2 GLU A 17 -6.201 -2.002 7.355 1.00 42.54 H new ATOM 0 HG3 GLU A 17 -7.356 -3.266 6.983 1.00 42.54 H new ATOM 262 N TYR A 18 -3.006 -4.965 9.527 1.00 4.10 N ATOM 263 CA TYR A 18 -2.218 -6.093 10.011 1.00 73.34 C ATOM 264 C TYR A 18 -3.089 -7.066 10.802 1.00 62.05 C ATOM 265 O TYR A 18 -3.481 -6.784 11.932 1.00 13.34 O ATOM 266 CB TYR A 18 -1.064 -5.599 10.884 1.00 22.32 C ATOM 267 CG TYR A 18 -0.184 -6.711 11.411 1.00 50.11 C ATOM 268 CD1 TYR A 18 0.874 -7.203 10.658 1.00 51.12 C ATOM 269 CD2 TYR A 18 -0.412 -7.269 12.663 1.00 50.32 C ATOM 270 CE1 TYR A 18 1.680 -8.219 11.135 1.00 52.21 C ATOM 271 CE2 TYR A 18 0.389 -8.284 13.149 1.00 2.54 C ATOM 272 CZ TYR A 18 1.433 -8.756 12.381 1.00 53.30 C ATOM 273 OH TYR A 18 2.233 -9.767 12.861 1.00 3.52 O ATOM 0 H TYR A 18 -3.412 -4.387 10.263 1.00 4.10 H new ATOM 0 HA TYR A 18 -1.811 -6.617 9.146 1.00 73.34 H new ATOM 0 HB2 TYR A 18 -0.453 -4.906 10.306 1.00 22.32 H new ATOM 0 HB3 TYR A 18 -1.470 -5.039 11.726 1.00 22.32 H new ATOM 0 HD1 TYR A 18 1.070 -6.784 9.682 1.00 51.12 H new ATOM 0 HD2 TYR A 18 -1.229 -6.903 13.266 1.00 50.32 H new ATOM 0 HE1 TYR A 18 2.498 -8.590 10.536 1.00 52.21 H new ATOM 0 HE2 TYR A 18 0.199 -8.706 14.125 1.00 2.54 H new ATOM 0 HH TYR A 18 1.925 -10.032 13.753 1.00 3.52 H new TER 283 TYR A 18