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+ -175:sc= 0.109 (180deg=0.0639) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 160:sc= -0.0344 (180deg=-0.303) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0692 X(o=-0.069,f=-0.069) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 131:sc= 0.0939 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 2.689 4.081 9.472 1.00 12.43 N ATOM 2 CA ASP A 1 4.028 3.553 9.707 1.00 61.04 C ATOM 3 C ASP A 1 4.136 2.111 9.219 1.00 54.55 C ATOM 4 O ASP A 1 4.800 1.282 9.841 1.00 52.34 O ATOM 5 CB ASP A 1 4.376 3.628 11.194 1.00 4.41 C ATOM 6 CG ASP A 1 3.477 2.752 12.044 1.00 22.54 C ATOM 7 OD1 ASP A 1 2.243 2.924 11.974 1.00 52.41 O ATOM 8 OD2 ASP A 1 4.009 1.894 12.781 1.00 12.11 O ATOM 0 H1 ASP A 1 2.662 5.087 9.733 1.00 12.43 H new ATOM 0 H2 ASP A 1 2.447 3.978 8.466 1.00 12.43 H new ATOM 0 H3 ASP A 1 2.002 3.555 10.049 1.00 12.43 H new ATOM 0 HA ASP A 1 4.736 4.163 9.145 1.00 61.04 H new ATOM 0 HB2 ASP A 1 5.413 3.326 11.337 1.00 4.41 H new ATOM 0 HB3 ASP A 1 4.296 4.661 11.531 1.00 4.41 H new ATOM 13 N CYS A 2 3.479 1.820 8.101 1.00 54.30 N ATOM 14 CA CYS A 2 3.499 0.479 7.529 1.00 20.21 C ATOM 15 C CYS A 2 4.086 0.498 6.121 1.00 32.30 C ATOM 16 O CYS A 2 4.122 1.538 5.464 1.00 53.02 O ATOM 17 CB CYS A 2 2.085 -0.105 7.497 1.00 61.42 C ATOM 18 SG CYS A 2 0.838 1.005 6.768 1.00 41.42 S ATOM 0 H CYS A 2 2.926 2.495 7.573 1.00 54.30 H new ATOM 0 HA CYS A 2 4.130 -0.149 8.158 1.00 20.21 H new ATOM 0 HB2 CYS A 2 2.101 -1.037 6.932 1.00 61.42 H new ATOM 0 HB3 CYS A 2 1.783 -0.354 8.514 1.00 61.42 H new ATOM 23 N LYS A 3 4.546 -0.662 5.663 1.00 40.35 N ATOM 24 CA LYS A 3 5.131 -0.782 4.332 1.00 31.25 C ATOM 25 C LYS A 3 4.099 -0.465 3.254 1.00 2.14 C ATOM 26 O LYS A 3 3.045 -1.097 3.185 1.00 30.33 O ATOM 27 CB LYS A 3 5.687 -2.192 4.122 1.00 21.53 C ATOM 28 CG LYS A 3 6.693 -2.286 2.989 1.00 73.51 C ATOM 29 CD LYS A 3 6.661 -3.654 2.328 1.00 55.13 C ATOM 30 CE LYS A 3 7.137 -3.587 0.884 1.00 61.42 C ATOM 31 NZ LYS A 3 7.035 -4.907 0.204 1.00 75.41 N ATOM 0 H LYS A 3 4.525 -1.533 6.194 1.00 40.35 H new ATOM 0 HA LYS A 3 5.945 -0.062 4.254 1.00 31.25 H new ATOM 0 HB2 LYS A 3 6.159 -2.528 5.045 1.00 21.53 H new ATOM 0 HB3 LYS A 3 4.860 -2.873 3.920 1.00 21.53 H new ATOM 0 HG2 LYS A 3 6.479 -1.517 2.247 1.00 73.51 H new ATOM 0 HG3 LYS A 3 7.694 -2.089 3.373 1.00 73.51 H new ATOM 0 HD2 LYS A 3 7.291 -4.345 2.888 1.00 55.13 H new ATOM 0 HD3 LYS A 3 5.646 -4.051 2.360 1.00 55.13 H new ATOM 0 HE2 LYS A 3 6.544 -2.852 0.340 1.00 61.42 H new ATOM 0 HE3 LYS A 3 8.171 -3.244 0.858 1.00 61.42 H new ATOM 0 HZ1 LYS A 3 7.369 -4.819 -0.777 1.00 75.41 H new ATOM 0 HZ2 LYS A 3 7.621 -5.603 0.708 1.00 75.41 H new ATOM 0 HZ3 LYS A 3 6.044 -5.223 0.206 1.00 75.41 H new ATOM 45 N ARG A 4 4.411 0.516 2.414 1.00 62.33 N ATOM 46 CA ARG A 4 3.511 0.916 1.339 1.00 24.00 C ATOM 47 C ARG A 4 3.431 -0.166 0.266 1.00 30.11 C ATOM 48 O ARG A 4 4.394 -0.406 -0.463 1.00 35.13 O ATOM 49 CB ARG A 4 3.979 2.232 0.716 1.00 2.21 C ATOM 50 CG ARG A 4 3.643 3.456 1.553 1.00 40.44 C ATOM 51 CD ARG A 4 4.691 3.702 2.627 1.00 21.53 C ATOM 52 NE ARG A 4 4.672 5.082 3.104 1.00 32.13 N ATOM 53 CZ ARG A 4 5.423 5.522 4.107 1.00 44.51 C ATOM 54 NH1 ARG A 4 6.250 4.697 4.734 1.00 61.33 N ATOM 55 NH2 ARG A 4 5.351 6.793 4.483 1.00 20.22 N ATOM 0 H ARG A 4 5.280 1.048 2.457 1.00 62.33 H new ATOM 0 HA ARG A 4 2.517 1.056 1.765 1.00 24.00 H new ATOM 0 HB2 ARG A 4 5.058 2.190 0.566 1.00 2.21 H new ATOM 0 HB3 ARG A 4 3.524 2.340 -0.269 1.00 2.21 H new ATOM 0 HG2 ARG A 4 3.570 4.331 0.907 1.00 40.44 H new ATOM 0 HG3 ARG A 4 2.667 3.322 2.019 1.00 40.44 H new ATOM 0 HD2 ARG A 4 4.517 3.026 3.465 1.00 21.53 H new ATOM 0 HD3 ARG A 4 5.679 3.469 2.230 1.00 21.53 H new ATOM 0 HE ARG A 4 4.048 5.744 2.642 1.00 32.13 H new ATOM 0 HH11 ARG A 4 6.311 3.720 4.446 1.00 61.33 H new ATOM 0 HH12 ARG A 4 6.825 5.039 5.504 1.00 61.33 H new ATOM 0 HH21 ARG A 4 4.719 7.432 4.001 1.00 20.22 H new ATOM 0 HH22 ARG A 4 5.928 7.130 5.253 1.00 20.22 H new ATOM 69 N LYS A 5 2.276 -0.818 0.177 1.00 43.23 N ATOM 70 CA LYS A 5 2.068 -1.874 -0.806 1.00 73.33 C ATOM 71 C LYS A 5 1.830 -1.287 -2.194 1.00 64.15 C ATOM 72 O LYS A 5 0.846 -0.582 -2.421 1.00 5.12 O ATOM 73 CB LYS A 5 0.880 -2.750 -0.402 1.00 23.45 C ATOM 74 CG LYS A 5 1.245 -3.855 0.575 1.00 54.30 C ATOM 75 CD LYS A 5 0.253 -5.006 0.511 1.00 44.31 C ATOM 76 CE LYS A 5 0.349 -5.894 1.741 1.00 3.20 C ATOM 77 NZ LYS A 5 -0.131 -5.197 2.967 1.00 5.11 N ATOM 0 H LYS A 5 1.470 -0.633 0.774 1.00 43.23 H new ATOM 0 HA LYS A 5 2.969 -2.487 -0.839 1.00 73.33 H new ATOM 0 HB2 LYS A 5 0.110 -2.121 0.045 1.00 23.45 H new ATOM 0 HB3 LYS A 5 0.447 -3.196 -1.297 1.00 23.45 H new ATOM 0 HG2 LYS A 5 2.246 -4.223 0.352 1.00 54.30 H new ATOM 0 HG3 LYS A 5 1.272 -3.452 1.588 1.00 54.30 H new ATOM 0 HD2 LYS A 5 -0.759 -4.611 0.425 1.00 44.31 H new ATOM 0 HD3 LYS A 5 0.441 -5.600 -0.383 1.00 44.31 H new ATOM 0 HE2 LYS A 5 -0.239 -6.798 1.583 1.00 3.20 H new ATOM 0 HE3 LYS A 5 1.383 -6.208 1.883 1.00 3.20 H new ATOM 0 HZ1 LYS A 5 -0.372 -5.900 3.694 1.00 5.11 H new ATOM 0 HZ2 LYS A 5 0.617 -4.570 3.325 1.00 5.11 H new ATOM 0 HZ3 LYS A 5 -0.974 -4.633 2.738 1.00 5.11 H new ATOM 91 N VAL A 6 2.736 -1.584 -3.121 1.00 74.22 N ATOM 92 CA VAL A 6 2.623 -1.087 -4.487 1.00 21.42 C ATOM 93 C VAL A 6 1.897 -2.090 -5.378 1.00 31.35 C ATOM 94 O VAL A 6 2.204 -3.282 -5.368 1.00 42.13 O ATOM 95 CB VAL A 6 4.007 -0.790 -5.093 1.00 0.04 C ATOM 96 CG1 VAL A 6 3.864 -0.156 -6.467 1.00 55.22 C ATOM 97 CG2 VAL A 6 4.812 0.108 -4.163 1.00 64.45 C ATOM 0 H VAL A 6 3.556 -2.166 -2.950 1.00 74.22 H new ATOM 0 HA VAL A 6 2.048 -0.162 -4.440 1.00 21.42 H new ATOM 0 HB VAL A 6 4.544 -1.731 -5.209 1.00 0.04 H new ATOM 0 HG11 VAL A 6 4.853 0.046 -6.879 1.00 55.22 H new ATOM 0 HG12 VAL A 6 3.328 -0.837 -7.128 1.00 55.22 H new ATOM 0 HG13 VAL A 6 3.309 0.778 -6.381 1.00 55.22 H new ATOM 0 HG21 VAL A 6 5.788 0.309 -4.606 1.00 64.45 H new ATOM 0 HG22 VAL A 6 4.280 1.048 -4.015 1.00 64.45 H new ATOM 0 HG23 VAL A 6 4.945 -0.389 -3.202 1.00 64.45 H new ATOM 107 N TYR A 7 0.930 -1.599 -6.145 1.00 42.24 N ATOM 108 CA TYR A 7 0.158 -2.451 -7.041 1.00 40.14 C ATOM 109 C TYR A 7 0.673 -2.345 -8.474 1.00 10.34 C ATOM 110 O TYR A 7 1.359 -1.391 -8.845 1.00 74.34 O ATOM 111 CB TYR A 7 -1.322 -2.071 -6.990 1.00 52.11 C ATOM 112 CG TYR A 7 -2.103 -2.817 -5.931 1.00 60.02 C ATOM 113 CD1 TYR A 7 -1.859 -2.602 -4.580 1.00 73.52 C ATOM 114 CD2 TYR A 7 -3.084 -3.736 -6.282 1.00 61.01 C ATOM 115 CE1 TYR A 7 -2.570 -3.282 -3.610 1.00 30.14 C ATOM 116 CE2 TYR A 7 -3.800 -4.420 -5.319 1.00 54.31 C ATOM 117 CZ TYR A 7 -3.539 -4.189 -3.984 1.00 75.04 C ATOM 118 OH TYR A 7 -4.249 -4.868 -3.020 1.00 51.25 O ATOM 0 H TYR A 7 0.662 -0.615 -6.164 1.00 42.24 H new ATOM 0 HA TYR A 7 0.273 -3.483 -6.709 1.00 40.14 H new ATOM 0 HB2 TYR A 7 -1.407 -1.000 -6.805 1.00 52.11 H new ATOM 0 HB3 TYR A 7 -1.772 -2.263 -7.964 1.00 52.11 H new ATOM 0 HD1 TYR A 7 -1.101 -1.892 -4.283 1.00 73.52 H new ATOM 0 HD2 TYR A 7 -3.290 -3.919 -7.326 1.00 61.01 H new ATOM 0 HE1 TYR A 7 -2.368 -3.104 -2.564 1.00 30.14 H new ATOM 0 HE2 TYR A 7 -4.559 -5.131 -5.609 1.00 54.31 H new ATOM 0 HH TYR A 7 -4.894 -5.468 -3.450 1.00 51.25 H new ATOM 128 N PRO A 8 0.335 -3.347 -9.298 1.00 52.32 N ATOM 129 CA PRO A 8 0.751 -3.390 -10.704 1.00 52.31 C ATOM 130 C PRO A 8 0.052 -2.328 -11.547 1.00 70.54 C ATOM 131 O PRO A 8 0.521 -1.973 -12.628 1.00 24.41 O ATOM 132 CB PRO A 8 0.333 -4.791 -11.154 1.00 61.13 C ATOM 133 CG PRO A 8 -0.786 -5.164 -10.244 1.00 73.52 C ATOM 134 CD PRO A 8 -0.480 -4.515 -8.924 1.00 3.32 C ATOM 0 HA PRO A 8 1.816 -3.190 -10.821 1.00 52.31 H new ATOM 0 HB2 PRO A 8 0.013 -4.793 -12.196 1.00 61.13 H new ATOM 0 HB3 PRO A 8 1.160 -5.496 -11.073 1.00 61.13 H new ATOM 0 HG2 PRO A 8 -1.741 -4.817 -10.637 1.00 73.52 H new ATOM 0 HG3 PRO A 8 -0.859 -6.246 -10.139 1.00 73.52 H new ATOM 0 HD2 PRO A 8 -1.390 -4.219 -8.401 1.00 3.32 H new ATOM 0 HD3 PRO A 8 0.064 -5.189 -8.262 1.00 3.32 H new ATOM 142 N ASN A 9 -1.072 -1.826 -11.046 1.00 43.51 N ATOM 143 CA ASN A 9 -1.835 -0.805 -11.755 1.00 2.25 C ATOM 144 C ASN A 9 -1.067 0.513 -11.801 1.00 1.20 C ATOM 145 O ASN A 9 -1.348 1.378 -12.631 1.00 42.30 O ATOM 146 CB ASN A 9 -3.192 -0.593 -11.081 1.00 63.31 C ATOM 147 CG ASN A 9 -3.882 -1.902 -10.749 1.00 24.54 C ATOM 148 OD1 ASN A 9 -4.043 -2.769 -11.609 1.00 10.43 O ATOM 149 ND2 ASN A 9 -4.294 -2.052 -9.494 1.00 0.10 N ATOM 0 H ASN A 9 -1.474 -2.109 -10.153 1.00 43.51 H new ATOM 0 HA ASN A 9 -1.994 -1.149 -12.777 1.00 2.25 H new ATOM 0 HB2 ASN A 9 -3.055 -0.016 -10.167 1.00 63.31 H new ATOM 0 HB3 ASN A 9 -3.833 -0.004 -11.737 1.00 63.31 H new ATOM 0 HD21 ASN A 9 -4.764 -2.912 -9.211 1.00 0.10 H new ATOM 0 HD22 ASN A 9 -4.140 -1.307 -8.814 1.00 0.10 H new ATOM 156 N GLY A 10 -0.097 0.659 -10.904 1.00 42.33 N ATOM 157 CA GLY A 10 0.697 1.873 -10.861 1.00 15.51 C ATOM 158 C GLY A 10 0.339 2.758 -9.682 1.00 64.03 C ATOM 159 O GLY A 10 0.839 3.876 -9.563 1.00 25.24 O ATOM 0 H GLY A 10 0.153 -0.042 -10.206 1.00 42.33 H new ATOM 0 HA2 GLY A 10 1.754 1.611 -10.807 1.00 15.51 H new ATOM 0 HA3 GLY A 10 0.554 2.430 -11.787 1.00 15.51 H new ATOM 163 N SER A 11 -0.530 2.256 -8.810 1.00 42.42 N ATOM 164 CA SER A 11 -0.958 3.010 -7.638 1.00 21.10 C ATOM 165 C SER A 11 -0.470 2.343 -6.355 1.00 73.33 C ATOM 166 O SER A 11 -0.058 1.183 -6.365 1.00 14.05 O ATOM 167 CB SER A 11 -2.483 3.133 -7.615 1.00 12.43 C ATOM 168 OG SER A 11 -2.889 4.287 -6.898 1.00 73.05 O ATOM 0 H SER A 11 -0.951 1.331 -8.893 1.00 42.42 H new ATOM 0 HA SER A 11 -0.521 4.007 -7.697 1.00 21.10 H new ATOM 0 HB2 SER A 11 -2.863 3.182 -8.635 1.00 12.43 H new ATOM 0 HB3 SER A 11 -2.916 2.244 -7.156 1.00 12.43 H new ATOM 0 HG SER A 11 -3.867 4.345 -6.899 1.00 73.05 H new ATOM 174 N ILE A 12 -0.521 3.085 -5.254 1.00 53.24 N ATOM 175 CA ILE A 12 -0.086 2.566 -3.964 1.00 12.34 C ATOM 176 C ILE A 12 -1.241 2.531 -2.968 1.00 21.42 C ATOM 177 O ILE A 12 -2.100 3.412 -2.967 1.00 61.25 O ATOM 178 CB ILE A 12 1.060 3.410 -3.374 1.00 52.44 C ATOM 179 CG1 ILE A 12 2.248 3.438 -4.336 1.00 43.54 C ATOM 180 CG2 ILE A 12 1.480 2.861 -2.020 1.00 75.13 C ATOM 181 CD1 ILE A 12 3.223 4.563 -4.061 1.00 53.15 C ATOM 0 H ILE A 12 -0.859 4.047 -5.230 1.00 53.24 H new ATOM 0 HA ILE A 12 0.273 1.552 -4.137 1.00 12.34 H new ATOM 0 HB ILE A 12 0.705 4.431 -3.235 1.00 52.44 H new ATOM 0 HG12 ILE A 12 2.777 2.487 -4.275 1.00 43.54 H new ATOM 0 HG13 ILE A 12 1.877 3.531 -5.356 1.00 43.54 H new ATOM 0 HG21 ILE A 12 2.290 3.468 -1.617 1.00 75.13 H new ATOM 0 HG22 ILE A 12 0.631 2.889 -1.337 1.00 75.13 H new ATOM 0 HG23 ILE A 12 1.820 1.832 -2.134 1.00 75.13 H new ATOM 0 HD11 ILE A 12 4.040 4.521 -4.782 1.00 53.15 H new ATOM 0 HD12 ILE A 12 2.709 5.520 -4.151 1.00 53.15 H new ATOM 0 HD13 ILE A 12 3.623 4.459 -3.052 1.00 53.15 H new ATOM 193 N SER A 13 -1.252 1.508 -2.120 1.00 60.41 N ATOM 194 CA SER A 13 -2.302 1.356 -1.119 1.00 74.25 C ATOM 195 C SER A 13 -1.801 1.770 0.261 1.00 54.12 C ATOM 196 O SER A 13 -0.748 1.321 0.711 1.00 72.40 O ATOM 197 CB SER A 13 -2.795 -0.092 -1.082 1.00 75.13 C ATOM 198 OG SER A 13 -3.791 -0.318 -2.066 1.00 1.31 O ATOM 0 H SER A 13 -0.546 0.772 -2.106 1.00 60.41 H new ATOM 0 HA SER A 13 -3.131 2.008 -1.396 1.00 74.25 H new ATOM 0 HB2 SER A 13 -1.957 -0.769 -1.247 1.00 75.13 H new ATOM 0 HB3 SER A 13 -3.198 -0.317 -0.094 1.00 75.13 H new ATOM 0 HG SER A 13 -3.569 -1.124 -2.577 1.00 1.31 H new ATOM 204 N ASP A 14 -2.565 2.630 0.926 1.00 42.43 N ATOM 205 CA ASP A 14 -2.200 3.105 2.256 1.00 53.15 C ATOM 206 C ASP A 14 -3.152 2.549 3.311 1.00 62.31 C ATOM 207 O ASP A 14 -3.528 3.248 4.252 1.00 63.31 O ATOM 208 CB ASP A 14 -2.213 4.634 2.295 1.00 11.10 C ATOM 209 CG ASP A 14 -3.602 5.207 2.099 1.00 52.45 C ATOM 210 OD1 ASP A 14 -4.253 4.854 1.093 1.00 72.21 O ATOM 211 OD2 ASP A 14 -4.040 6.009 2.949 1.00 3.45 O ATOM 0 H ASP A 14 -3.440 3.012 0.567 1.00 42.43 H new ATOM 0 HA ASP A 14 -1.193 2.752 2.478 1.00 53.15 H new ATOM 0 HB2 ASP A 14 -1.815 4.973 3.251 1.00 11.10 H new ATOM 0 HB3 ASP A 14 -1.551 5.020 1.519 1.00 11.10 H new ATOM 216 N TYR A 15 -3.538 1.289 3.147 1.00 41.35 N ATOM 217 CA TYR A 15 -4.448 0.640 4.082 1.00 13.23 C ATOM 218 C TYR A 15 -3.802 -0.596 4.702 1.00 55.10 C ATOM 219 O TYR A 15 -3.696 -1.643 4.061 1.00 41.21 O ATOM 220 CB TYR A 15 -5.747 0.250 3.376 1.00 53.50 C ATOM 221 CG TYR A 15 -6.921 0.085 4.315 1.00 34.24 C ATOM 222 CD1 TYR A 15 -6.925 -0.910 5.285 1.00 2.32 C ATOM 223 CD2 TYR A 15 -8.025 0.924 4.234 1.00 52.23 C ATOM 224 CE1 TYR A 15 -7.995 -1.066 6.145 1.00 54.43 C ATOM 225 CE2 TYR A 15 -9.100 0.777 5.090 1.00 41.15 C ATOM 226 CZ TYR A 15 -9.079 -0.219 6.043 1.00 34.31 C ATOM 227 OH TYR A 15 -10.147 -0.370 6.899 1.00 51.05 O ATOM 0 H TYR A 15 -3.234 0.696 2.374 1.00 41.35 H new ATOM 0 HA TYR A 15 -4.675 1.348 4.879 1.00 13.23 H new ATOM 0 HB2 TYR A 15 -5.990 1.011 2.634 1.00 53.50 H new ATOM 0 HB3 TYR A 15 -5.591 -0.684 2.836 1.00 53.50 H new ATOM 0 HD1 TYR A 15 -6.077 -1.573 5.368 1.00 2.32 H new ATOM 0 HD2 TYR A 15 -8.044 1.705 3.489 1.00 52.23 H new ATOM 0 HE1 TYR A 15 -7.983 -1.846 6.892 1.00 54.43 H new ATOM 0 HE2 TYR A 15 -9.951 1.438 5.013 1.00 41.15 H new ATOM 0 HH TYR A 15 -10.827 0.306 6.696 1.00 51.05 H new ATOM 237 N CYS A 16 -3.374 -0.468 5.953 1.00 52.55 N ATOM 238 CA CYS A 16 -2.739 -1.573 6.661 1.00 3.45 C ATOM 239 C CYS A 16 -3.422 -1.823 8.003 1.00 42.42 C ATOM 240 O CYS A 16 -3.641 -0.896 8.780 1.00 13.22 O ATOM 241 CB CYS A 16 -1.253 -1.278 6.880 1.00 62.22 C ATOM 242 SG CYS A 16 -0.922 0.322 7.686 1.00 73.43 S ATOM 0 H CYS A 16 -3.455 0.390 6.498 1.00 52.55 H new ATOM 0 HA CYS A 16 -2.839 -2.470 6.049 1.00 3.45 H new ATOM 0 HB2 CYS A 16 -0.821 -2.074 7.487 1.00 62.22 H new ATOM 0 HB3 CYS A 16 -0.744 -1.299 5.917 1.00 62.22 H new ATOM 247 N GLU A 17 -3.755 -3.083 8.264 1.00 11.45 N ATOM 248 CA GLU A 17 -4.414 -3.455 9.511 1.00 12.41 C ATOM 249 C GLU A 17 -3.515 -3.163 10.710 1.00 62.14 C ATOM 250 O GLU A 17 -2.376 -3.626 10.771 1.00 42.53 O ATOM 251 CB GLU A 17 -4.792 -4.938 9.491 1.00 11.54 C ATOM 252 CG GLU A 17 -6.157 -5.209 8.884 1.00 33.54 C ATOM 253 CD GLU A 17 -6.176 -5.017 7.380 1.00 10.41 C ATOM 254 OE1 GLU A 17 -5.255 -5.524 6.706 1.00 34.23 O ATOM 255 OE2 GLU A 17 -7.110 -4.357 6.877 1.00 33.45 O ATOM 0 H GLU A 17 -3.580 -3.863 7.630 1.00 11.45 H new ATOM 0 HA GLU A 17 -5.321 -2.858 9.605 1.00 12.41 H new ATOM 0 HB2 GLU A 17 -4.038 -5.489 8.929 1.00 11.54 H new ATOM 0 HB3 GLU A 17 -4.774 -5.323 10.511 1.00 11.54 H new ATOM 0 HG2 GLU A 17 -6.459 -6.229 9.120 1.00 33.54 H new ATOM 0 HG3 GLU A 17 -6.892 -4.545 9.340 1.00 33.54 H new ATOM 262 N TYR A 18 -4.035 -2.394 11.658 1.00 55.32 N ATOM 263 CA TYR A 18 -3.280 -2.038 12.854 1.00 40.52 C ATOM 264 C TYR A 18 -3.053 -3.258 13.739 1.00 60.32 C ATOM 265 O TYR A 18 -2.256 -3.219 14.674 1.00 25.43 O ATOM 266 CB TYR A 18 -4.015 -0.952 13.642 1.00 62.01 C ATOM 267 CG TYR A 18 -5.460 -1.289 13.933 1.00 52.13 C ATOM 268 CD1 TYR A 18 -5.793 -2.247 14.883 1.00 2.23 C ATOM 269 CD2 TYR A 18 -6.492 -0.649 13.257 1.00 20.34 C ATOM 270 CE1 TYR A 18 -7.112 -2.558 15.152 1.00 4.13 C ATOM 271 CE2 TYR A 18 -7.814 -0.953 13.521 1.00 23.13 C ATOM 272 CZ TYR A 18 -8.119 -1.908 14.469 1.00 42.03 C ATOM 273 OH TYR A 18 -9.434 -2.215 14.733 1.00 2.31 O ATOM 0 H TYR A 18 -4.977 -2.004 11.623 1.00 55.32 H new ATOM 0 HA TYR A 18 -2.309 -1.655 12.539 1.00 40.52 H new ATOM 0 HB2 TYR A 18 -3.493 -0.782 14.584 1.00 62.01 H new ATOM 0 HB3 TYR A 18 -3.974 -0.018 13.082 1.00 62.01 H new ATOM 0 HD1 TYR A 18 -5.007 -2.757 15.420 1.00 2.23 H new ATOM 0 HD2 TYR A 18 -6.257 0.098 12.513 1.00 20.34 H new ATOM 0 HE1 TYR A 18 -7.353 -3.306 15.893 1.00 4.13 H new ATOM 0 HE2 TYR A 18 -8.604 -0.446 12.988 1.00 23.13 H new ATOM 0 HH TYR A 18 -10.018 -1.667 14.168 1.00 2.31 H new TER 283 TYR A 18