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+ -165:sc= 0 (180deg=-0.113) USER MOD Single : A 3 LYS NZ :NH3+ 163:sc=-0.00512 (180deg=-0.153) 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= -0.0768 X(o=-0.077,f=-0.077) 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 4.339 5.406 10.308 1.00 44.23 N ATOM 2 CA ASP A 1 4.968 4.703 9.195 1.00 2.03 C ATOM 3 C ASP A 1 4.492 3.254 9.130 1.00 53.43 C ATOM 4 O ASP A 1 4.770 2.458 10.026 1.00 74.23 O ATOM 5 CB ASP A 1 6.491 4.747 9.332 1.00 22.14 C ATOM 6 CG ASP A 1 7.028 6.164 9.373 1.00 13.02 C ATOM 7 OD1 ASP A 1 6.807 6.911 8.397 1.00 22.03 O ATOM 8 OD2 ASP A 1 7.667 6.526 10.383 1.00 71.13 O ATOM 0 H1 ASP A 1 4.469 6.431 10.189 1.00 44.23 H new ATOM 0 H2 ASP A 1 3.323 5.186 10.328 1.00 44.23 H new ATOM 0 H3 ASP A 1 4.776 5.103 11.202 1.00 44.23 H new ATOM 0 HA ASP A 1 4.680 5.204 8.271 1.00 2.03 H new ATOM 0 HB2 ASP A 1 6.786 4.223 10.241 1.00 22.14 H new ATOM 0 HB3 ASP A 1 6.944 4.214 8.496 1.00 22.14 H new ATOM 13 N CYS A 2 3.774 2.922 8.062 1.00 32.25 N ATOM 14 CA CYS A 2 3.257 1.570 7.879 1.00 1.31 C ATOM 15 C CYS A 2 3.753 0.973 6.566 1.00 74.11 C ATOM 16 O CYS A 2 4.332 1.670 5.733 1.00 72.12 O ATOM 17 CB CYS A 2 1.727 1.579 7.905 1.00 42.25 C ATOM 18 SG CYS A 2 1.009 1.352 9.562 1.00 22.44 S ATOM 0 H CYS A 2 3.537 3.570 7.311 1.00 32.25 H new ATOM 0 HA CYS A 2 3.623 0.952 8.699 1.00 1.31 H new ATOM 0 HB2 CYS A 2 1.373 2.525 7.494 1.00 42.25 H new ATOM 0 HB3 CYS A 2 1.359 0.789 7.250 1.00 42.25 H new ATOM 23 N LYS A 3 3.520 -0.323 6.388 1.00 61.32 N ATOM 24 CA LYS A 3 3.940 -1.016 5.175 1.00 21.30 C ATOM 25 C LYS A 3 3.105 -0.574 3.978 1.00 31.23 C ATOM 26 O LYS A 3 1.881 -0.469 4.068 1.00 31.31 O ATOM 27 CB LYS A 3 3.821 -2.530 5.363 1.00 61.53 C ATOM 28 CG LYS A 3 4.803 -3.327 4.520 1.00 12.52 C ATOM 29 CD LYS A 3 4.240 -4.688 4.144 1.00 10.45 C ATOM 30 CE LYS A 3 5.349 -5.681 3.828 1.00 34.25 C ATOM 31 NZ LYS A 3 6.073 -6.113 5.056 1.00 41.52 N ATOM 0 H LYS A 3 3.043 -0.915 7.068 1.00 61.32 H new ATOM 0 HA LYS A 3 4.982 -0.760 4.982 1.00 21.30 H new ATOM 0 HB2 LYS A 3 3.979 -2.771 6.414 1.00 61.53 H new ATOM 0 HB3 LYS A 3 2.806 -2.840 5.114 1.00 61.53 H new ATOM 0 HG2 LYS A 3 5.043 -2.769 3.615 1.00 12.52 H new ATOM 0 HG3 LYS A 3 5.735 -3.457 5.071 1.00 12.52 H new ATOM 0 HD2 LYS A 3 3.630 -5.070 4.963 1.00 10.45 H new ATOM 0 HD3 LYS A 3 3.584 -4.586 3.279 1.00 10.45 H new ATOM 0 HE2 LYS A 3 4.925 -6.553 3.331 1.00 34.25 H new ATOM 0 HE3 LYS A 3 6.054 -5.228 3.131 1.00 34.25 H new ATOM 0 HZ1 LYS A 3 6.610 -6.980 4.855 1.00 41.52 H new ATOM 0 HZ2 LYS A 3 6.727 -5.362 5.356 1.00 41.52 H new ATOM 0 HZ3 LYS A 3 5.388 -6.299 5.816 1.00 41.52 H new ATOM 45 N ARG A 4 3.773 -0.319 2.859 1.00 55.13 N ATOM 46 CA ARG A 4 3.092 0.112 1.643 1.00 14.14 C ATOM 47 C ARG A 4 3.082 -1.003 0.601 1.00 35.22 C ATOM 48 O ARG A 4 4.041 -1.766 0.483 1.00 22.02 O ATOM 49 CB ARG A 4 3.769 1.357 1.067 1.00 12.23 C ATOM 50 CG ARG A 4 5.261 1.188 0.838 1.00 20.11 C ATOM 51 CD ARG A 4 5.897 2.473 0.332 1.00 10.22 C ATOM 52 NE ARG A 4 5.836 2.578 -1.124 1.00 25.33 N ATOM 53 CZ ARG A 4 6.391 3.568 -1.813 1.00 25.43 C ATOM 54 NH1 ARG A 4 7.046 4.533 -1.183 1.00 1.33 N ATOM 55 NH2 ARG A 4 6.293 3.593 -3.136 1.00 25.32 N ATOM 0 H ARG A 4 4.785 -0.403 2.768 1.00 55.13 H new ATOM 0 HA ARG A 4 2.061 0.354 1.901 1.00 14.14 H new ATOM 0 HB2 ARG A 4 3.292 1.615 0.122 1.00 12.23 H new ATOM 0 HB3 ARG A 4 3.607 2.195 1.745 1.00 12.23 H new ATOM 0 HG2 ARG A 4 5.741 0.885 1.769 1.00 20.11 H new ATOM 0 HG3 ARG A 4 5.431 0.388 0.117 1.00 20.11 H new ATOM 0 HD2 ARG A 4 5.390 3.329 0.779 1.00 10.22 H new ATOM 0 HD3 ARG A 4 6.937 2.514 0.655 1.00 10.22 H new ATOM 0 HE ARG A 4 5.340 1.851 -1.639 1.00 25.33 H new ATOM 0 HH11 ARG A 4 7.125 4.516 -0.166 1.00 1.33 H new ATOM 0 HH12 ARG A 4 7.471 5.292 -1.715 1.00 1.33 H new ATOM 0 HH21 ARG A 4 5.791 2.851 -3.624 1.00 25.32 H new ATOM 0 HH22 ARG A 4 6.720 4.354 -3.665 1.00 25.32 H new ATOM 69 N LYS A 5 1.990 -1.092 -0.152 1.00 2.41 N ATOM 70 CA LYS A 5 1.855 -2.112 -1.184 1.00 51.12 C ATOM 71 C LYS A 5 1.711 -1.475 -2.563 1.00 1.10 C ATOM 72 O LYS A 5 0.845 -0.628 -2.779 1.00 54.13 O ATOM 73 CB LYS A 5 0.645 -3.003 -0.894 1.00 73.14 C ATOM 74 CG LYS A 5 0.570 -4.234 -1.779 1.00 71.45 C ATOM 75 CD LYS A 5 -0.714 -5.012 -1.545 1.00 73.41 C ATOM 76 CE LYS A 5 -0.550 -6.037 -0.433 1.00 21.43 C ATOM 77 NZ LYS A 5 -1.626 -7.065 -0.462 1.00 70.44 N ATOM 0 H LYS A 5 1.186 -0.470 -0.066 1.00 2.41 H new ATOM 0 HA LYS A 5 2.758 -2.722 -1.177 1.00 51.12 H new ATOM 0 HB2 LYS A 5 0.678 -3.317 0.149 1.00 73.14 H new ATOM 0 HB3 LYS A 5 -0.266 -2.418 -1.022 1.00 73.14 H new ATOM 0 HG2 LYS A 5 0.630 -3.935 -2.825 1.00 71.45 H new ATOM 0 HG3 LYS A 5 1.427 -4.878 -1.582 1.00 71.45 H new ATOM 0 HD2 LYS A 5 -1.518 -4.321 -1.289 1.00 73.41 H new ATOM 0 HD3 LYS A 5 -1.008 -5.516 -2.466 1.00 73.41 H new ATOM 0 HE2 LYS A 5 0.420 -6.524 -0.529 1.00 21.43 H new ATOM 0 HE3 LYS A 5 -0.558 -5.530 0.532 1.00 21.43 H new ATOM 0 HZ1 LYS A 5 -1.478 -7.744 0.311 1.00 70.44 H new ATOM 0 HZ2 LYS A 5 -2.551 -6.603 -0.345 1.00 70.44 H new ATOM 0 HZ3 LYS A 5 -1.602 -7.567 -1.373 1.00 70.44 H new ATOM 91 N VAL A 6 2.565 -1.890 -3.494 1.00 1.33 N ATOM 92 CA VAL A 6 2.531 -1.362 -4.852 1.00 4.23 C ATOM 93 C VAL A 6 1.709 -2.258 -5.770 1.00 63.21 C ATOM 94 O VAL A 6 1.891 -3.475 -5.793 1.00 21.43 O ATOM 95 CB VAL A 6 3.951 -1.215 -5.432 1.00 41.23 C ATOM 96 CG1 VAL A 6 3.906 -0.524 -6.786 1.00 61.13 C ATOM 97 CG2 VAL A 6 4.846 -0.454 -4.466 1.00 41.21 C ATOM 0 H VAL A 6 3.289 -2.590 -3.332 1.00 1.33 H new ATOM 0 HA VAL A 6 2.065 -0.378 -4.798 1.00 4.23 H new ATOM 0 HB VAL A 6 4.371 -2.211 -5.572 1.00 41.23 H new ATOM 0 HG11 VAL A 6 4.918 -0.429 -7.180 1.00 61.13 H new ATOM 0 HG12 VAL A 6 3.302 -1.114 -7.476 1.00 61.13 H new ATOM 0 HG13 VAL A 6 3.466 0.467 -6.674 1.00 61.13 H new ATOM 0 HG21 VAL A 6 5.845 -0.360 -4.892 1.00 41.21 H new ATOM 0 HG22 VAL A 6 4.431 0.539 -4.291 1.00 41.21 H new ATOM 0 HG23 VAL A 6 4.904 -0.995 -3.521 1.00 41.21 H new ATOM 107 N TYR A 7 0.804 -1.649 -6.526 1.00 52.25 N ATOM 108 CA TYR A 7 -0.049 -2.392 -7.446 1.00 71.31 C ATOM 109 C TYR A 7 0.485 -2.310 -8.873 1.00 11.43 C ATOM 110 O TYR A 7 1.273 -1.427 -9.218 1.00 31.31 O ATOM 111 CB TYR A 7 -1.481 -1.855 -7.395 1.00 32.42 C ATOM 112 CG TYR A 7 -2.344 -2.531 -6.352 1.00 43.45 C ATOM 113 CD1 TYR A 7 -1.925 -2.622 -5.030 1.00 34.23 C ATOM 114 CD2 TYR A 7 -3.575 -3.077 -6.689 1.00 74.21 C ATOM 115 CE1 TYR A 7 -2.710 -3.239 -4.074 1.00 22.20 C ATOM 116 CE2 TYR A 7 -4.367 -3.695 -5.740 1.00 0.04 C ATOM 117 CZ TYR A 7 -3.929 -3.774 -4.434 1.00 13.53 C ATOM 118 OH TYR A 7 -4.714 -4.388 -3.485 1.00 62.34 O ATOM 0 H TYR A 7 0.641 -0.642 -6.520 1.00 52.25 H new ATOM 0 HA TYR A 7 -0.048 -3.437 -7.136 1.00 71.31 H new ATOM 0 HB2 TYR A 7 -1.452 -0.784 -7.192 1.00 32.42 H new ATOM 0 HB3 TYR A 7 -1.943 -1.981 -8.374 1.00 32.42 H new ATOM 0 HD1 TYR A 7 -0.971 -2.204 -4.745 1.00 34.23 H new ATOM 0 HD2 TYR A 7 -3.920 -3.018 -7.711 1.00 74.21 H new ATOM 0 HE1 TYR A 7 -2.370 -3.302 -3.051 1.00 22.20 H new ATOM 0 HE2 TYR A 7 -5.323 -4.113 -6.019 1.00 0.04 H new ATOM 0 HH TYR A 7 -5.540 -4.710 -3.902 1.00 62.34 H new ATOM 128 N PRO A 8 0.047 -3.249 -9.724 1.00 31.42 N ATOM 129 CA PRO A 8 0.467 -3.305 -11.127 1.00 14.01 C ATOM 130 C PRO A 8 -0.106 -2.156 -11.949 1.00 0.32 C ATOM 131 O PRO A 8 0.409 -1.826 -13.016 1.00 60.11 O ATOM 132 CB PRO A 8 -0.097 -4.643 -11.613 1.00 0.22 C ATOM 133 CG PRO A 8 -1.257 -4.913 -10.718 1.00 21.04 C ATOM 134 CD PRO A 8 -0.892 -4.330 -9.380 1.00 61.23 C ATOM 0 HA PRO A 8 1.548 -3.219 -11.233 1.00 14.01 H new ATOM 0 HB2 PRO A 8 -0.407 -4.586 -12.656 1.00 0.22 H new ATOM 0 HB3 PRO A 8 0.649 -5.435 -11.545 1.00 0.22 H new ATOM 0 HG2 PRO A 8 -2.166 -4.455 -11.108 1.00 21.04 H new ATOM 0 HG3 PRO A 8 -1.448 -5.983 -10.638 1.00 21.04 H new ATOM 0 HD2 PRO A 8 -1.768 -3.949 -8.855 1.00 61.23 H new ATOM 0 HD3 PRO A 8 -0.429 -5.073 -8.731 1.00 61.23 H new ATOM 142 N ASN A 9 -1.175 -1.548 -11.444 1.00 33.31 N ATOM 143 CA ASN A 9 -1.818 -0.435 -12.133 1.00 3.52 C ATOM 144 C ASN A 9 -0.915 0.795 -12.138 1.00 54.14 C ATOM 145 O ASN A 9 -1.092 1.705 -12.947 1.00 71.24 O ATOM 146 CB ASN A 9 -3.153 -0.098 -11.467 1.00 2.25 C ATOM 147 CG ASN A 9 -3.846 1.081 -12.122 1.00 45.11 C ATOM 148 OD1 ASN A 9 -4.038 1.105 -13.337 1.00 41.05 O ATOM 149 ND2 ASN A 9 -4.223 2.067 -11.316 1.00 40.21 N ATOM 0 H ASN A 9 -1.614 -1.807 -10.561 1.00 33.31 H new ATOM 0 HA ASN A 9 -2.000 -0.735 -13.165 1.00 3.52 H new ATOM 0 HB2 ASN A 9 -3.807 -0.969 -11.509 1.00 2.25 H new ATOM 0 HB3 ASN A 9 -2.984 0.123 -10.413 1.00 2.25 H new ATOM 0 HD21 ASN A 9 -4.693 2.887 -11.699 1.00 40.21 H new ATOM 0 HD22 ASN A 9 -4.043 2.004 -10.314 1.00 40.21 H new ATOM 156 N GLY A 10 0.055 0.816 -11.228 1.00 74.43 N ATOM 157 CA GLY A 10 0.971 1.938 -11.145 1.00 51.22 C ATOM 158 C GLY A 10 0.693 2.826 -9.949 1.00 23.44 C ATOM 159 O GLY A 10 1.307 3.882 -9.796 1.00 10.43 O ATOM 0 H GLY A 10 0.222 0.075 -10.547 1.00 74.43 H new ATOM 0 HA2 GLY A 10 1.993 1.565 -11.087 1.00 51.22 H new ATOM 0 HA3 GLY A 10 0.899 2.530 -12.058 1.00 51.22 H new ATOM 163 N SER A 11 -0.234 2.398 -9.099 1.00 15.11 N ATOM 164 CA SER A 11 -0.597 3.164 -7.912 1.00 43.52 C ATOM 165 C SER A 11 -0.218 2.410 -6.642 1.00 24.34 C ATOM 166 O SER A 11 0.097 1.220 -6.684 1.00 64.24 O ATOM 167 CB SER A 11 -2.096 3.467 -7.912 1.00 25.45 C ATOM 168 OG SER A 11 -2.370 4.688 -7.247 1.00 21.45 O ATOM 0 H SER A 11 -0.748 1.524 -9.210 1.00 15.11 H new ATOM 0 HA SER A 11 -0.045 4.104 -7.934 1.00 43.52 H new ATOM 0 HB2 SER A 11 -2.460 3.519 -8.938 1.00 25.45 H new ATOM 0 HB3 SER A 11 -2.634 2.655 -7.424 1.00 25.45 H new ATOM 0 HG SER A 11 -3.335 4.860 -7.262 1.00 21.45 H new ATOM 174 N ILE A 12 -0.251 3.110 -5.512 1.00 45.14 N ATOM 175 CA ILE A 12 0.087 2.506 -4.230 1.00 4.01 C ATOM 176 C ILE A 12 -1.107 2.522 -3.283 1.00 34.32 C ATOM 177 O ILE A 12 -1.911 3.454 -3.296 1.00 33.45 O ATOM 178 CB ILE A 12 1.268 3.234 -3.559 1.00 60.40 C ATOM 179 CG1 ILE A 12 2.445 3.344 -4.530 1.00 51.15 C ATOM 180 CG2 ILE A 12 1.688 2.505 -2.291 1.00 71.15 C ATOM 181 CD1 ILE A 12 2.411 4.594 -5.382 1.00 53.03 C ATOM 0 H ILE A 12 -0.508 4.096 -5.459 1.00 45.14 H new ATOM 0 HA ILE A 12 0.373 1.474 -4.433 1.00 4.01 H new ATOM 0 HB ILE A 12 0.949 4.240 -3.288 1.00 60.40 H new ATOM 0 HG12 ILE A 12 3.376 3.326 -3.963 1.00 51.15 H new ATOM 0 HG13 ILE A 12 2.451 2.470 -5.181 1.00 51.15 H new ATOM 0 HG21 ILE A 12 2.523 3.031 -1.828 1.00 71.15 H new ATOM 0 HG22 ILE A 12 0.850 2.472 -1.595 1.00 71.15 H new ATOM 0 HG23 ILE A 12 1.993 1.488 -2.540 1.00 71.15 H new ATOM 0 HD11 ILE A 12 3.275 4.605 -6.046 1.00 53.03 H new ATOM 0 HD12 ILE A 12 1.497 4.605 -5.976 1.00 53.03 H new ATOM 0 HD13 ILE A 12 2.436 5.474 -4.739 1.00 53.03 H new ATOM 193 N SER A 13 -1.218 1.483 -2.461 1.00 74.41 N ATOM 194 CA SER A 13 -2.317 1.375 -1.508 1.00 62.23 C ATOM 195 C SER A 13 -1.842 1.696 -0.094 1.00 51.12 C ATOM 196 O SER A 13 -0.796 1.218 0.346 1.00 74.14 O ATOM 197 CB SER A 13 -2.919 -0.031 -1.549 1.00 23.20 C ATOM 198 OG SER A 13 -4.057 -0.123 -0.710 1.00 24.21 O ATOM 0 H SER A 13 -0.560 0.704 -2.436 1.00 74.41 H new ATOM 0 HA SER A 13 -3.082 2.098 -1.789 1.00 62.23 H new ATOM 0 HB2 SER A 13 -3.197 -0.281 -2.573 1.00 23.20 H new ATOM 0 HB3 SER A 13 -2.172 -0.759 -1.234 1.00 23.20 H new ATOM 0 HG SER A 13 -4.424 -1.031 -0.755 1.00 24.21 H new ATOM 204 N ASP A 14 -2.619 2.510 0.612 1.00 63.50 N ATOM 205 CA ASP A 14 -2.281 2.896 1.977 1.00 44.24 C ATOM 206 C ASP A 14 -3.230 2.242 2.977 1.00 4.31 C ATOM 207 O ASP A 14 -4.258 2.815 3.338 1.00 21.31 O ATOM 208 CB ASP A 14 -2.330 4.417 2.127 1.00 73.02 C ATOM 209 CG ASP A 14 -1.191 5.108 1.403 1.00 31.23 C ATOM 210 OD1 ASP A 14 -1.276 5.253 0.166 1.00 2.50 O ATOM 211 OD2 ASP A 14 -0.215 5.503 2.075 1.00 55.24 O ATOM 0 H ASP A 14 -3.487 2.915 0.262 1.00 63.50 H new ATOM 0 HA ASP A 14 -1.268 2.551 2.186 1.00 44.24 H new ATOM 0 HB2 ASP A 14 -3.280 4.787 1.740 1.00 73.02 H new ATOM 0 HB3 ASP A 14 -2.294 4.676 3.185 1.00 73.02 H new ATOM 216 N TYR A 15 -2.877 1.041 3.422 1.00 62.22 N ATOM 217 CA TYR A 15 -3.698 0.308 4.378 1.00 71.11 C ATOM 218 C TYR A 15 -2.827 -0.432 5.389 1.00 52.34 C ATOM 219 O TYR A 15 -1.930 -1.188 5.017 1.00 71.01 O ATOM 220 CB TYR A 15 -4.606 -0.683 3.647 1.00 1.33 C ATOM 221 CG TYR A 15 -5.914 -0.080 3.187 1.00 4.42 C ATOM 222 CD1 TYR A 15 -5.989 0.647 2.005 1.00 21.22 C ATOM 223 CD2 TYR A 15 -7.075 -0.237 3.935 1.00 51.11 C ATOM 224 CE1 TYR A 15 -7.182 1.200 1.581 1.00 1.14 C ATOM 225 CE2 TYR A 15 -8.272 0.312 3.518 1.00 2.12 C ATOM 226 CZ TYR A 15 -8.321 1.030 2.341 1.00 61.00 C ATOM 227 OH TYR A 15 -9.511 1.578 1.921 1.00 23.04 O ATOM 0 H TYR A 15 -2.027 0.554 3.136 1.00 62.22 H new ATOM 0 HA TYR A 15 -4.315 1.027 4.916 1.00 71.11 H new ATOM 0 HB2 TYR A 15 -4.075 -1.080 2.782 1.00 1.33 H new ATOM 0 HB3 TYR A 15 -4.816 -1.525 4.306 1.00 1.33 H new ATOM 0 HD1 TYR A 15 -5.099 0.782 1.408 1.00 21.22 H new ATOM 0 HD2 TYR A 15 -7.041 -0.798 4.858 1.00 51.11 H new ATOM 0 HE1 TYR A 15 -7.223 1.762 0.660 1.00 1.14 H new ATOM 0 HE2 TYR A 15 -9.165 0.180 4.111 1.00 2.12 H new ATOM 0 HH TYR A 15 -10.215 1.366 2.568 1.00 23.04 H new ATOM 237 N CYS A 16 -3.101 -0.209 6.670 1.00 42.33 N ATOM 238 CA CYS A 16 -2.344 -0.853 7.737 1.00 74.02 C ATOM 239 C CYS A 16 -3.242 -1.772 8.561 1.00 61.33 C ATOM 240 O CYS A 16 -4.392 -1.442 8.845 1.00 41.43 O ATOM 241 CB CYS A 16 -1.704 0.199 8.644 1.00 62.34 C ATOM 242 SG CYS A 16 -0.154 -0.343 9.432 1.00 21.21 S ATOM 0 H CYS A 16 -3.842 0.413 6.994 1.00 42.33 H new ATOM 0 HA CYS A 16 -1.558 -1.454 7.280 1.00 74.02 H new ATOM 0 HB2 CYS A 16 -1.507 1.097 8.058 1.00 62.34 H new ATOM 0 HB3 CYS A 16 -2.417 0.476 9.421 1.00 62.34 H new ATOM 247 N GLU A 17 -2.706 -2.928 8.941 1.00 63.33 N ATOM 248 CA GLU A 17 -3.458 -3.896 9.730 1.00 14.33 C ATOM 249 C GLU A 17 -3.600 -3.425 11.175 1.00 22.31 C ATOM 250 O GLU A 17 -2.747 -2.702 11.691 1.00 71.32 O ATOM 251 CB GLU A 17 -2.771 -5.262 9.692 1.00 32.55 C ATOM 252 CG GLU A 17 -1.457 -5.304 10.453 1.00 62.40 C ATOM 253 CD GLU A 17 -0.634 -6.536 10.128 1.00 62.54 C ATOM 254 OE1 GLU A 17 0.004 -6.558 9.055 1.00 1.43 O ATOM 255 OE2 GLU A 17 -0.629 -7.479 10.948 1.00 42.43 O ATOM 0 H GLU A 17 -1.754 -3.216 8.715 1.00 63.33 H new ATOM 0 HA GLU A 17 -4.454 -3.987 9.296 1.00 14.33 H new ATOM 0 HB2 GLU A 17 -3.446 -6.010 10.108 1.00 32.55 H new ATOM 0 HB3 GLU A 17 -2.589 -5.539 8.654 1.00 32.55 H new ATOM 0 HG2 GLU A 17 -0.877 -4.412 10.218 1.00 62.40 H new ATOM 0 HG3 GLU A 17 -1.660 -5.279 11.524 1.00 62.40 H new ATOM 262 N TYR A 18 -4.683 -3.840 11.822 1.00 11.23 N ATOM 263 CA TYR A 18 -4.938 -3.459 13.207 1.00 73.50 C ATOM 264 C TYR A 18 -3.947 -4.134 14.149 1.00 24.33 C ATOM 265 O TYR A 18 -3.042 -4.842 13.711 1.00 72.11 O ATOM 266 CB TYR A 18 -6.368 -3.829 13.603 1.00 74.41 C ATOM 267 CG TYR A 18 -6.601 -5.320 13.710 1.00 13.21 C ATOM 268 CD1 TYR A 18 -6.958 -6.069 12.595 1.00 51.42 C ATOM 269 CD2 TYR A 18 -6.467 -5.979 14.926 1.00 50.53 C ATOM 270 CE1 TYR A 18 -7.172 -7.430 12.687 1.00 10.42 C ATOM 271 CE2 TYR A 18 -6.677 -7.340 15.027 1.00 14.51 C ATOM 272 CZ TYR A 18 -7.031 -8.061 13.906 1.00 42.33 C ATOM 273 OH TYR A 18 -7.243 -9.417 14.003 1.00 44.21 O ATOM 0 H TYR A 18 -5.398 -4.440 11.411 1.00 11.23 H new ATOM 0 HA TYR A 18 -4.812 -2.379 13.290 1.00 73.50 H new ATOM 0 HB2 TYR A 18 -6.603 -3.364 14.560 1.00 74.41 H new ATOM 0 HB3 TYR A 18 -7.058 -3.414 12.869 1.00 74.41 H new ATOM 0 HD1 TYR A 18 -7.070 -5.578 11.640 1.00 51.42 H new ATOM 0 HD2 TYR A 18 -6.194 -5.417 15.807 1.00 50.53 H new ATOM 0 HE1 TYR A 18 -7.448 -7.997 11.810 1.00 10.42 H new ATOM 0 HE2 TYR A 18 -6.565 -7.837 15.979 1.00 14.51 H new ATOM 0 HH TYR A 18 -7.102 -9.705 14.929 1.00 44.21 H new TER 283 TYR A 18