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+ -134:sc= 0.665 (180deg=0.085) 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 K(o=0,f=-1.3) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -138:sc= 0.478 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 4.114 1.907 12.731 1.00 4.34 N ATOM 2 CA ASP A 1 4.415 2.297 11.358 1.00 22.34 C ATOM 3 C ASP A 1 3.438 1.647 10.383 1.00 61.35 C ATOM 4 O ASP A 1 2.696 0.734 10.747 1.00 53.22 O ATOM 5 CB ASP A 1 5.850 1.908 10.998 1.00 31.10 C ATOM 6 CG ASP A 1 6.107 0.423 11.166 1.00 2.43 C ATOM 7 OD1 ASP A 1 6.106 -0.051 12.321 1.00 5.24 O ATOM 8 OD2 ASP A 1 6.308 -0.263 10.143 1.00 20.12 O ATOM 0 H1 ASP A 1 4.131 2.748 13.342 1.00 4.34 H new ATOM 0 H2 ASP A 1 3.171 1.470 12.769 1.00 4.34 H new ATOM 0 H3 ASP A 1 4.825 1.224 13.062 1.00 4.34 H new ATOM 0 HA ASP A 1 4.311 3.379 11.282 1.00 22.34 H new ATOM 0 HB2 ASP A 1 6.053 2.194 9.966 1.00 31.10 H new ATOM 0 HB3 ASP A 1 6.543 2.467 11.626 1.00 31.10 H new ATOM 13 N CYS A 2 3.444 2.123 9.142 1.00 30.41 N ATOM 14 CA CYS A 2 2.558 1.590 8.114 1.00 32.31 C ATOM 15 C CYS A 2 3.276 1.501 6.771 1.00 55.43 C ATOM 16 O CYS A 2 4.102 2.351 6.438 1.00 25.23 O ATOM 17 CB CYS A 2 1.310 2.466 7.982 1.00 4.42 C ATOM 18 SG CYS A 2 0.051 2.165 9.263 1.00 62.13 S ATOM 0 H CYS A 2 4.053 2.877 8.824 1.00 30.41 H new ATOM 0 HA CYS A 2 2.258 0.586 8.413 1.00 32.31 H new ATOM 0 HB2 CYS A 2 1.609 3.514 8.021 1.00 4.42 H new ATOM 0 HB3 CYS A 2 0.863 2.298 7.002 1.00 4.42 H new ATOM 23 N LYS A 3 2.953 0.466 6.002 1.00 4.21 N ATOM 24 CA LYS A 3 3.565 0.265 4.693 1.00 2.51 C ATOM 25 C LYS A 3 2.529 0.401 3.582 1.00 41.52 C ATOM 26 O LYS A 3 1.481 -0.242 3.615 1.00 35.23 O ATOM 27 CB LYS A 3 4.226 -1.113 4.623 1.00 63.12 C ATOM 28 CG LYS A 3 3.270 -2.261 4.897 1.00 4.24 C ATOM 29 CD LYS A 3 4.007 -3.584 5.015 1.00 14.14 C ATOM 30 CE LYS A 3 4.513 -4.063 3.663 1.00 63.22 C ATOM 31 NZ LYS A 3 3.471 -4.822 2.918 1.00 40.44 N ATOM 0 H LYS A 3 2.271 -0.246 6.263 1.00 4.21 H new ATOM 0 HA LYS A 3 4.325 1.033 4.553 1.00 2.51 H new ATOM 0 HB2 LYS A 3 4.666 -1.246 3.635 1.00 63.12 H new ATOM 0 HB3 LYS A 3 5.043 -1.152 5.343 1.00 63.12 H new ATOM 0 HG2 LYS A 3 2.721 -2.066 5.818 1.00 4.24 H new ATOM 0 HG3 LYS A 3 2.535 -2.323 4.094 1.00 4.24 H new ATOM 0 HD2 LYS A 3 4.847 -3.474 5.701 1.00 14.14 H new ATOM 0 HD3 LYS A 3 3.343 -4.335 5.443 1.00 14.14 H new ATOM 0 HE2 LYS A 3 4.831 -3.206 3.070 1.00 63.22 H new ATOM 0 HE3 LYS A 3 5.390 -4.695 3.806 1.00 63.22 H new ATOM 0 HZ1 LYS A 3 3.855 -5.131 2.002 1.00 40.44 H new ATOM 0 HZ2 LYS A 3 3.185 -5.654 3.472 1.00 40.44 H new ATOM 0 HZ3 LYS A 3 2.644 -4.212 2.759 1.00 40.44 H new ATOM 45 N ARG A 4 2.830 1.243 2.598 1.00 25.14 N ATOM 46 CA ARG A 4 1.926 1.463 1.477 1.00 14.22 C ATOM 47 C ARG A 4 1.952 0.278 0.516 1.00 61.24 C ATOM 48 O ARG A 4 2.995 -0.054 -0.049 1.00 34.31 O ATOM 49 CB ARG A 4 2.304 2.746 0.733 1.00 33.42 C ATOM 50 CG ARG A 4 1.964 4.015 1.496 1.00 24.24 C ATOM 51 CD ARG A 4 2.521 5.248 0.803 1.00 53.35 C ATOM 52 NE ARG A 4 3.978 5.214 0.711 1.00 4.13 N ATOM 53 CZ ARG A 4 4.685 6.027 -0.066 1.00 73.34 C ATOM 54 NH1 ARG A 4 4.072 6.933 -0.815 1.00 13.45 N ATOM 55 NH2 ARG A 4 6.008 5.935 -0.095 1.00 30.24 N ATOM 0 H ARG A 4 3.694 1.784 2.555 1.00 25.14 H new ATOM 0 HA ARG A 4 0.916 1.565 1.873 1.00 14.22 H new ATOM 0 HB2 ARG A 4 3.374 2.733 0.524 1.00 33.42 H new ATOM 0 HB3 ARG A 4 1.792 2.762 -0.229 1.00 33.42 H new ATOM 0 HG2 ARG A 4 0.882 4.106 1.589 1.00 24.24 H new ATOM 0 HG3 ARG A 4 2.366 3.952 2.507 1.00 24.24 H new ATOM 0 HD2 ARG A 4 2.096 5.324 -0.198 1.00 53.35 H new ATOM 0 HD3 ARG A 4 2.213 6.140 1.348 1.00 53.35 H new ATOM 0 HE ARG A 4 4.481 4.528 1.274 1.00 4.13 H new ATOM 0 HH11 ARG A 4 3.055 7.007 -0.796 1.00 13.45 H new ATOM 0 HH12 ARG A 4 4.617 7.556 -1.411 1.00 13.45 H new ATOM 0 HH21 ARG A 4 6.484 5.239 0.480 1.00 30.24 H new ATOM 0 HH22 ARG A 4 6.550 6.560 -0.692 1.00 30.24 H new ATOM 69 N LYS A 5 0.800 -0.357 0.336 1.00 55.14 N ATOM 70 CA LYS A 5 0.689 -1.504 -0.557 1.00 23.41 C ATOM 71 C LYS A 5 0.850 -1.079 -2.013 1.00 10.13 C ATOM 72 O LYS A 5 0.380 -0.015 -2.415 1.00 73.22 O ATOM 73 CB LYS A 5 -0.662 -2.199 -0.364 1.00 44.51 C ATOM 74 CG LYS A 5 -0.642 -3.675 -0.720 1.00 34.21 C ATOM 75 CD LYS A 5 -1.834 -4.407 -0.124 1.00 71.24 C ATOM 76 CE LYS A 5 -1.749 -5.905 -0.376 1.00 33.44 C ATOM 77 NZ LYS A 5 -3.095 -6.544 -0.370 1.00 23.44 N ATOM 0 H LYS A 5 -0.072 -0.097 0.797 1.00 55.14 H new ATOM 0 HA LYS A 5 1.489 -2.202 -0.310 1.00 23.41 H new ATOM 0 HB2 LYS A 5 -0.973 -2.088 0.675 1.00 44.51 H new ATOM 0 HB3 LYS A 5 -1.411 -1.696 -0.976 1.00 44.51 H new ATOM 0 HG2 LYS A 5 -0.648 -3.789 -1.804 1.00 34.21 H new ATOM 0 HG3 LYS A 5 0.282 -4.126 -0.357 1.00 34.21 H new ATOM 0 HD2 LYS A 5 -1.879 -4.219 0.949 1.00 71.24 H new ATOM 0 HD3 LYS A 5 -2.756 -4.016 -0.555 1.00 71.24 H new ATOM 0 HE2 LYS A 5 -1.265 -6.085 -1.336 1.00 33.44 H new ATOM 0 HE3 LYS A 5 -1.124 -6.367 0.388 1.00 33.44 H new ATOM 0 HZ1 LYS A 5 -2.996 -7.564 -0.545 1.00 23.44 H new ATOM 0 HZ2 LYS A 5 -3.547 -6.394 0.555 1.00 23.44 H new ATOM 0 HZ3 LYS A 5 -3.684 -6.121 -1.116 1.00 23.44 H new ATOM 91 N VAL A 6 1.517 -1.918 -2.799 1.00 64.45 N ATOM 92 CA VAL A 6 1.739 -1.630 -4.211 1.00 72.11 C ATOM 93 C VAL A 6 0.834 -2.482 -5.094 1.00 54.44 C ATOM 94 O VAL A 6 0.723 -3.692 -4.902 1.00 75.41 O ATOM 95 CB VAL A 6 3.205 -1.875 -4.611 1.00 44.42 C ATOM 96 CG1 VAL A 6 3.619 -3.299 -4.278 1.00 22.34 C ATOM 97 CG2 VAL A 6 3.410 -1.584 -6.091 1.00 32.51 C ATOM 0 H VAL A 6 1.913 -2.803 -2.482 1.00 64.45 H new ATOM 0 HA VAL A 6 1.501 -0.577 -4.360 1.00 72.11 H new ATOM 0 HB VAL A 6 3.837 -1.195 -4.039 1.00 44.42 H new ATOM 0 HG11 VAL A 6 4.658 -3.453 -4.568 1.00 22.34 H new ATOM 0 HG12 VAL A 6 3.513 -3.468 -3.206 1.00 22.34 H new ATOM 0 HG13 VAL A 6 2.983 -3.999 -4.820 1.00 22.34 H new ATOM 0 HG21 VAL A 6 4.452 -1.763 -6.356 1.00 32.51 H new ATOM 0 HG22 VAL A 6 2.768 -2.237 -6.682 1.00 32.51 H new ATOM 0 HG23 VAL A 6 3.157 -0.544 -6.296 1.00 32.51 H new ATOM 107 N TYR A 7 0.189 -1.841 -6.063 1.00 71.02 N ATOM 108 CA TYR A 7 -0.708 -2.540 -6.975 1.00 52.05 C ATOM 109 C TYR A 7 -0.018 -2.828 -8.305 1.00 0.10 C ATOM 110 O TYR A 7 0.985 -2.207 -8.661 1.00 34.33 O ATOM 111 CB TYR A 7 -1.973 -1.712 -7.213 1.00 33.20 C ATOM 112 CG TYR A 7 -3.063 -1.968 -6.197 1.00 52.02 C ATOM 113 CD1 TYR A 7 -3.510 -3.257 -5.937 1.00 22.41 C ATOM 114 CD2 TYR A 7 -3.648 -0.919 -5.498 1.00 4.31 C ATOM 115 CE1 TYR A 7 -4.506 -3.495 -5.010 1.00 33.35 C ATOM 116 CE2 TYR A 7 -4.644 -1.147 -4.568 1.00 62.20 C ATOM 117 CZ TYR A 7 -5.070 -2.436 -4.329 1.00 21.53 C ATOM 118 OH TYR A 7 -6.061 -2.670 -3.403 1.00 74.03 O ATOM 0 H TYR A 7 0.271 -0.839 -6.237 1.00 71.02 H new ATOM 0 HA TYR A 7 -0.983 -3.490 -6.516 1.00 52.05 H new ATOM 0 HB2 TYR A 7 -1.713 -0.654 -7.196 1.00 33.20 H new ATOM 0 HB3 TYR A 7 -2.358 -1.930 -8.209 1.00 33.20 H new ATOM 0 HD1 TYR A 7 -3.071 -4.088 -6.469 1.00 22.41 H new ATOM 0 HD2 TYR A 7 -3.318 0.092 -5.685 1.00 4.31 H new ATOM 0 HE1 TYR A 7 -4.841 -4.504 -4.819 1.00 33.35 H new ATOM 0 HE2 TYR A 7 -5.086 -0.320 -4.032 1.00 62.20 H new ATOM 0 HH TYR A 7 -6.351 -1.819 -3.012 1.00 74.03 H new ATOM 128 N PRO A 8 -0.567 -3.791 -9.059 1.00 5.02 N ATOM 129 CA PRO A 8 -0.022 -4.184 -10.362 1.00 11.01 C ATOM 130 C PRO A 8 -0.221 -3.106 -11.422 1.00 64.14 C ATOM 131 O PRO A 8 0.464 -3.093 -12.444 1.00 4.22 O ATOM 132 CB PRO A 8 -0.823 -5.438 -10.719 1.00 22.30 C ATOM 133 CG PRO A 8 -2.104 -5.295 -9.971 1.00 50.13 C ATOM 134 CD PRO A 8 -1.761 -4.572 -8.697 1.00 74.44 C ATOM 0 HA PRO A 8 1.055 -4.347 -10.320 1.00 11.01 H new ATOM 0 HB2 PRO A 8 -0.997 -5.504 -11.793 1.00 22.30 H new ATOM 0 HB3 PRO A 8 -0.292 -6.344 -10.426 1.00 22.30 H new ATOM 0 HG2 PRO A 8 -2.835 -4.734 -10.553 1.00 50.13 H new ATOM 0 HG3 PRO A 8 -2.544 -6.270 -9.760 1.00 50.13 H new ATOM 0 HD2 PRO A 8 -2.577 -3.929 -8.368 1.00 74.44 H new ATOM 0 HD3 PRO A 8 -1.555 -5.267 -7.883 1.00 74.44 H new ATOM 142 N ASN A 9 -1.164 -2.203 -11.172 1.00 3.53 N ATOM 143 CA ASN A 9 -1.452 -1.120 -12.105 1.00 31.21 C ATOM 144 C ASN A 9 -0.290 -0.135 -12.172 1.00 44.13 C ATOM 145 O ASN A 9 -0.165 0.631 -13.127 1.00 74.34 O ATOM 146 CB ASN A 9 -2.731 -0.390 -11.692 1.00 0.22 C ATOM 147 CG ASN A 9 -3.983 -1.172 -12.042 1.00 5.51 C ATOM 148 OD1 ASN A 9 -3.968 -2.402 -12.084 1.00 55.24 O ATOM 149 ND2 ASN A 9 -5.074 -0.458 -12.296 1.00 73.11 N ATOM 0 H ASN A 9 -1.741 -2.200 -10.331 1.00 3.53 H new ATOM 0 HA ASN A 9 -1.593 -1.555 -13.094 1.00 31.21 H new ATOM 0 HB2 ASN A 9 -2.710 -0.205 -10.618 1.00 0.22 H new ATOM 0 HB3 ASN A 9 -2.765 0.583 -12.182 1.00 0.22 H new ATOM 0 HD21 ASN A 9 -5.946 -0.928 -12.538 1.00 73.11 H new ATOM 0 HD22 ASN A 9 -5.039 0.560 -12.249 1.00 73.11 H new ATOM 156 N GLY A 10 0.561 -0.161 -11.151 1.00 11.31 N ATOM 157 CA GLY A 10 1.703 0.734 -11.113 1.00 71.52 C ATOM 158 C GLY A 10 1.524 1.861 -10.115 1.00 33.30 C ATOM 159 O GLY A 10 2.351 2.770 -10.040 1.00 54.32 O ATOM 0 H GLY A 10 0.480 -0.786 -10.349 1.00 11.31 H new ATOM 0 HA2 GLY A 10 2.598 0.166 -10.858 1.00 71.52 H new ATOM 0 HA3 GLY A 10 1.864 1.154 -12.106 1.00 71.52 H new ATOM 163 N SER A 11 0.441 1.802 -9.348 1.00 15.24 N ATOM 164 CA SER A 11 0.152 2.830 -8.353 1.00 65.51 C ATOM 165 C SER A 11 0.219 2.253 -6.942 1.00 35.31 C ATOM 166 O SER A 11 0.219 1.036 -6.756 1.00 71.21 O ATOM 167 CB SER A 11 -1.229 3.438 -8.602 1.00 62.43 C ATOM 168 OG SER A 11 -1.304 4.759 -8.093 1.00 73.45 O ATOM 0 H SER A 11 -0.251 1.054 -9.395 1.00 15.24 H new ATOM 0 HA SER A 11 0.906 3.611 -8.444 1.00 65.51 H new ATOM 0 HB2 SER A 11 -1.440 3.444 -9.671 1.00 62.43 H new ATOM 0 HB3 SER A 11 -1.993 2.819 -8.131 1.00 62.43 H new ATOM 0 HG SER A 11 -2.196 5.126 -8.266 1.00 73.45 H new ATOM 174 N ILE A 12 0.275 3.136 -5.951 1.00 10.52 N ATOM 175 CA ILE A 12 0.342 2.716 -4.556 1.00 34.10 C ATOM 176 C ILE A 12 -0.895 3.170 -3.787 1.00 21.10 C ATOM 177 O ILE A 12 -1.558 4.133 -4.169 1.00 0.42 O ATOM 178 CB ILE A 12 1.598 3.271 -3.860 1.00 62.13 C ATOM 179 CG1 ILE A 12 1.621 4.798 -3.943 1.00 42.42 C ATOM 180 CG2 ILE A 12 2.854 2.682 -4.486 1.00 34.32 C ATOM 181 CD1 ILE A 12 2.821 5.422 -3.265 1.00 23.42 C ATOM 0 H ILE A 12 0.275 4.147 -6.088 1.00 10.52 H new ATOM 0 HA ILE A 12 0.389 1.627 -4.556 1.00 34.10 H new ATOM 0 HB ILE A 12 1.570 2.984 -2.809 1.00 62.13 H new ATOM 0 HG12 ILE A 12 1.610 5.097 -4.991 1.00 42.42 H new ATOM 0 HG13 ILE A 12 0.712 5.192 -3.489 1.00 42.42 H new ATOM 0 HG21 ILE A 12 3.734 3.084 -3.983 1.00 34.32 H new ATOM 0 HG22 ILE A 12 2.839 1.597 -4.380 1.00 34.32 H new ATOM 0 HG23 ILE A 12 2.890 2.942 -5.544 1.00 34.32 H new ATOM 0 HD11 ILE A 12 2.771 6.506 -3.363 1.00 23.42 H new ATOM 0 HD12 ILE A 12 2.823 5.153 -2.209 1.00 23.42 H new ATOM 0 HD13 ILE A 12 3.735 5.057 -3.734 1.00 23.42 H new ATOM 193 N SER A 13 -1.198 2.469 -2.698 1.00 62.11 N ATOM 194 CA SER A 13 -2.354 2.798 -1.875 1.00 15.03 C ATOM 195 C SER A 13 -1.933 3.103 -0.441 1.00 22.03 C ATOM 196 O SER A 13 -0.798 2.834 -0.046 1.00 60.02 O ATOM 197 CB SER A 13 -3.361 1.646 -1.888 1.00 74.23 C ATOM 198 OG SER A 13 -4.547 1.996 -1.196 1.00 4.21 O ATOM 0 H SER A 13 -0.658 1.670 -2.366 1.00 62.11 H new ATOM 0 HA SER A 13 -2.824 3.688 -2.294 1.00 15.03 H new ATOM 0 HB2 SER A 13 -3.602 1.381 -2.918 1.00 74.23 H new ATOM 0 HB3 SER A 13 -2.915 0.764 -1.428 1.00 74.23 H new ATOM 0 HG SER A 13 -4.842 1.239 -0.648 1.00 4.21 H new ATOM 204 N ASP A 14 -2.854 3.664 0.333 1.00 12.42 N ATOM 205 CA ASP A 14 -2.578 4.006 1.724 1.00 33.43 C ATOM 206 C ASP A 14 -3.393 3.128 2.670 1.00 1.32 C ATOM 207 O ASP A 14 -4.524 3.462 3.024 1.00 23.11 O ATOM 208 CB ASP A 14 -2.891 5.481 1.981 1.00 20.44 C ATOM 209 CG ASP A 14 -2.395 5.950 3.336 1.00 63.55 C ATOM 210 OD1 ASP A 14 -1.661 5.185 3.997 1.00 73.53 O ATOM 211 OD2 ASP A 14 -2.740 7.082 3.733 1.00 65.22 O ATOM 0 H ASP A 14 -3.798 3.892 0.022 1.00 12.42 H new ATOM 0 HA ASP A 14 -1.519 3.829 1.913 1.00 33.43 H new ATOM 0 HB2 ASP A 14 -2.434 6.088 1.200 1.00 20.44 H new ATOM 0 HB3 ASP A 14 -3.968 5.638 1.917 1.00 20.44 H new ATOM 216 N TYR A 15 -2.810 2.005 3.075 1.00 72.44 N ATOM 217 CA TYR A 15 -3.484 1.078 3.977 1.00 25.53 C ATOM 218 C TYR A 15 -2.574 0.692 5.140 1.00 63.41 C ATOM 219 O TYR A 15 -1.349 0.731 5.025 1.00 64.34 O ATOM 220 CB TYR A 15 -3.920 -0.178 3.219 1.00 2.42 C ATOM 221 CG TYR A 15 -5.297 -0.065 2.604 1.00 72.41 C ATOM 222 CD1 TYR A 15 -6.437 -0.066 3.399 1.00 43.14 C ATOM 223 CD2 TYR A 15 -5.458 0.043 1.228 1.00 21.41 C ATOM 224 CE1 TYR A 15 -7.696 0.036 2.841 1.00 24.32 C ATOM 225 CE2 TYR A 15 -6.713 0.146 0.662 1.00 52.10 C ATOM 226 CZ TYR A 15 -7.830 0.142 1.473 1.00 42.34 C ATOM 227 OH TYR A 15 -9.082 0.245 0.914 1.00 72.14 O ATOM 0 H TYR A 15 -1.874 1.715 2.794 1.00 72.44 H new ATOM 0 HA TYR A 15 -4.366 1.577 4.378 1.00 25.53 H new ATOM 0 HB2 TYR A 15 -3.196 -0.387 2.432 1.00 2.42 H new ATOM 0 HB3 TYR A 15 -3.904 -1.028 3.901 1.00 2.42 H new ATOM 0 HD1 TYR A 15 -6.337 -0.148 4.471 1.00 43.14 H new ATOM 0 HD2 TYR A 15 -4.586 0.046 0.590 1.00 21.41 H new ATOM 0 HE1 TYR A 15 -8.572 0.033 3.473 1.00 24.32 H new ATOM 0 HE2 TYR A 15 -6.820 0.229 -0.409 1.00 52.10 H new ATOM 0 HH TYR A 15 -9.001 0.313 -0.060 1.00 72.14 H new ATOM 237 N CYS A 16 -3.183 0.319 6.260 1.00 31.44 N ATOM 238 CA CYS A 16 -2.431 -0.075 7.446 1.00 42.12 C ATOM 239 C CYS A 16 -2.846 -1.466 7.916 1.00 34.04 C ATOM 240 O CYS A 16 -4.032 -1.748 8.078 1.00 14.32 O ATOM 241 CB CYS A 16 -2.644 0.940 8.570 1.00 5.12 C ATOM 242 SG CYS A 16 -1.770 2.520 8.321 1.00 31.11 S ATOM 0 H CYS A 16 -4.196 0.281 6.372 1.00 31.44 H new ATOM 0 HA CYS A 16 -1.373 -0.100 7.184 1.00 42.12 H new ATOM 0 HB2 CYS A 16 -3.711 1.139 8.668 1.00 5.12 H new ATOM 0 HB3 CYS A 16 -2.314 0.499 9.511 1.00 5.12 H new ATOM 247 N GLU A 17 -1.859 -2.330 8.134 1.00 51.20 N ATOM 248 CA GLU A 17 -2.122 -3.691 8.585 1.00 34.21 C ATOM 249 C GLU A 17 -1.847 -3.832 10.079 1.00 42.40 C ATOM 250 O GLU A 17 -0.944 -3.190 10.618 1.00 75.01 O ATOM 251 CB GLU A 17 -1.265 -4.687 7.801 1.00 13.25 C ATOM 252 CG GLU A 17 -1.772 -6.117 7.875 1.00 30.13 C ATOM 253 CD GLU A 17 -3.085 -6.310 7.141 1.00 12.22 C ATOM 254 OE1 GLU A 17 -3.128 -6.042 5.922 1.00 50.11 O ATOM 255 OE2 GLU A 17 -4.069 -6.727 7.786 1.00 21.44 O ATOM 0 H GLU A 17 -0.871 -2.111 8.006 1.00 51.20 H new ATOM 0 HA GLU A 17 -3.175 -3.909 8.405 1.00 34.21 H new ATOM 0 HB2 GLU A 17 -1.227 -4.378 6.757 1.00 13.25 H new ATOM 0 HB3 GLU A 17 -0.244 -4.652 8.181 1.00 13.25 H new ATOM 0 HG2 GLU A 17 -1.022 -6.786 7.453 1.00 30.13 H new ATOM 0 HG3 GLU A 17 -1.899 -6.400 8.920 1.00 30.13 H new ATOM 262 N TYR A 18 -2.630 -4.674 10.743 1.00 62.20 N ATOM 263 CA TYR A 18 -2.473 -4.898 12.175 1.00 71.23 C ATOM 264 C TYR A 18 -1.072 -5.409 12.496 1.00 33.34 C ATOM 265 O TYR A 18 -0.592 -5.270 13.620 1.00 1.33 O ATOM 266 CB TYR A 18 -3.520 -5.895 12.674 1.00 2.12 C ATOM 267 CG TYR A 18 -3.263 -7.317 12.228 1.00 52.51 C ATOM 268 CD1 TYR A 18 -3.586 -7.731 10.943 1.00 61.24 C ATOM 269 CD2 TYR A 18 -2.696 -8.246 13.093 1.00 42.20 C ATOM 270 CE1 TYR A 18 -3.354 -9.029 10.531 1.00 23.31 C ATOM 271 CE2 TYR A 18 -2.458 -9.546 12.690 1.00 54.33 C ATOM 272 CZ TYR A 18 -2.789 -9.933 11.407 1.00 31.03 C ATOM 273 OH TYR A 18 -2.555 -11.226 11.002 1.00 75.25 O ATOM 0 H TYR A 18 -3.381 -5.213 10.312 1.00 62.20 H new ATOM 0 HA TYR A 18 -2.617 -3.945 12.684 1.00 71.23 H new ATOM 0 HB2 TYR A 18 -3.549 -5.864 13.763 1.00 2.12 H new ATOM 0 HB3 TYR A 18 -4.503 -5.584 12.320 1.00 2.12 H new ATOM 0 HD1 TYR A 18 -4.026 -7.026 10.253 1.00 61.24 H new ATOM 0 HD2 TYR A 18 -2.437 -7.946 14.098 1.00 42.20 H new ATOM 0 HE1 TYR A 18 -3.614 -9.335 9.528 1.00 23.31 H new ATOM 0 HE2 TYR A 18 -2.016 -10.255 13.374 1.00 54.33 H new ATOM 0 HH TYR A 18 -2.152 -11.732 11.739 1.00 75.25 H new TER 283 TYR A 18