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+ 180:sc= 0.092 (180deg=0.092) USER MOD Single : A 3 LYS NZ :NH3+ 170:sc=-0.00597 (180deg=-0.104) 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= -0.0791 X(o=-0.079,f=-0.079) USER MOD Single : A 11 SER OG : rot 180:sc= -0.103 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 2.807 3.774 11.783 1.00 31.15 N ATOM 2 CA ASP A 1 3.737 3.339 10.749 1.00 64.33 C ATOM 3 C ASP A 1 3.124 2.232 9.896 1.00 1.50 C ATOM 4 O ASP A 1 2.760 1.172 10.404 1.00 52.31 O ATOM 5 CB ASP A 1 5.043 2.850 11.378 1.00 13.12 C ATOM 6 CG ASP A 1 5.849 3.978 11.990 1.00 13.12 C ATOM 7 OD1 ASP A 1 5.364 5.129 11.977 1.00 12.32 O ATOM 8 OD2 ASP A 1 6.964 3.711 12.484 1.00 42.32 O ATOM 0 H1 ASP A 1 3.246 4.527 12.350 1.00 31.15 H new ATOM 0 H2 ASP A 1 1.939 4.136 11.339 1.00 31.15 H new ATOM 0 H3 ASP A 1 2.571 2.970 12.399 1.00 31.15 H new ATOM 0 HA ASP A 1 3.950 4.193 10.106 1.00 64.33 H new ATOM 0 HB2 ASP A 1 4.818 2.110 12.146 1.00 13.12 H new ATOM 0 HB3 ASP A 1 5.643 2.349 10.619 1.00 13.12 H new ATOM 13 N CYS A 2 3.013 2.488 8.596 1.00 34.23 N ATOM 14 CA CYS A 2 2.442 1.516 7.672 1.00 71.32 C ATOM 15 C CYS A 2 3.427 1.183 6.555 1.00 33.25 C ATOM 16 O CYS A 2 4.187 2.041 6.107 1.00 12.32 O ATOM 17 CB CYS A 2 1.139 2.051 7.076 1.00 61.22 C ATOM 18 SG CYS A 2 -0.295 1.932 8.193 1.00 11.43 S ATOM 0 H CYS A 2 3.311 3.360 8.159 1.00 34.23 H new ATOM 0 HA CYS A 2 2.230 0.604 8.229 1.00 71.32 H new ATOM 0 HB2 CYS A 2 1.282 3.095 6.796 1.00 61.22 H new ATOM 0 HB3 CYS A 2 0.919 1.502 6.160 1.00 61.22 H new ATOM 23 N LYS A 3 3.407 -0.068 6.110 1.00 22.10 N ATOM 24 CA LYS A 3 4.297 -0.516 5.044 1.00 41.14 C ATOM 25 C LYS A 3 3.746 -0.126 3.676 1.00 33.24 C ATOM 26 O LYS A 3 2.601 -0.440 3.346 1.00 42.40 O ATOM 27 CB LYS A 3 4.490 -2.032 5.115 1.00 1.24 C ATOM 28 CG LYS A 3 5.605 -2.459 6.054 1.00 64.44 C ATOM 29 CD LYS A 3 5.149 -2.450 7.503 1.00 14.45 C ATOM 30 CE LYS A 3 6.274 -2.852 8.444 1.00 11.15 C ATOM 31 NZ LYS A 3 7.359 -1.831 8.480 1.00 31.34 N ATOM 0 H LYS A 3 2.784 -0.791 6.471 1.00 22.10 H new ATOM 0 HA LYS A 3 5.262 -0.027 5.181 1.00 41.14 H new ATOM 0 HB2 LYS A 3 3.557 -2.494 5.438 1.00 1.24 H new ATOM 0 HB3 LYS A 3 4.703 -2.410 4.115 1.00 1.24 H new ATOM 0 HG2 LYS A 3 5.945 -3.459 5.785 1.00 64.44 H new ATOM 0 HG3 LYS A 3 6.457 -1.790 5.936 1.00 64.44 H new ATOM 0 HD2 LYS A 3 4.791 -1.455 7.767 1.00 14.45 H new ATOM 0 HD3 LYS A 3 4.309 -3.134 7.625 1.00 14.45 H new ATOM 0 HE2 LYS A 3 5.874 -2.993 9.448 1.00 11.15 H new ATOM 0 HE3 LYS A 3 6.687 -3.810 8.128 1.00 11.15 H new ATOM 0 HZ1 LYS A 3 8.020 -2.054 9.251 1.00 31.34 H new ATOM 0 HZ2 LYS A 3 7.870 -1.835 7.574 1.00 31.34 H new ATOM 0 HZ3 LYS A 3 6.945 -0.890 8.640 1.00 31.34 H new ATOM 45 N ARG A 4 4.566 0.556 2.884 1.00 24.03 N ATOM 46 CA ARG A 4 4.161 0.987 1.553 1.00 53.35 C ATOM 47 C ARG A 4 4.458 -0.094 0.517 1.00 52.04 C ATOM 48 O ARG A 4 5.557 -0.648 0.479 1.00 50.24 O ATOM 49 CB ARG A 4 4.878 2.283 1.172 1.00 51.43 C ATOM 50 CG ARG A 4 6.388 2.139 1.080 1.00 50.34 C ATOM 51 CD ARG A 4 7.077 3.495 1.052 1.00 14.13 C ATOM 52 NE ARG A 4 6.585 4.337 -0.035 1.00 23.11 N ATOM 53 CZ ARG A 4 7.033 5.565 -0.274 1.00 62.40 C ATOM 54 NH1 ARG A 4 7.977 6.091 0.494 1.00 65.22 N ATOM 55 NH2 ARG A 4 6.536 6.269 -1.283 1.00 62.42 N ATOM 0 H ARG A 4 5.516 0.822 3.142 1.00 24.03 H new ATOM 0 HA ARG A 4 3.086 1.166 1.569 1.00 53.35 H new ATOM 0 HB2 ARG A 4 4.496 2.631 0.213 1.00 51.43 H new ATOM 0 HB3 ARG A 4 4.639 3.051 1.908 1.00 51.43 H new ATOM 0 HG2 ARG A 4 6.752 1.562 1.930 1.00 50.34 H new ATOM 0 HG3 ARG A 4 6.647 1.580 0.181 1.00 50.34 H new ATOM 0 HD2 ARG A 4 6.918 4.002 2.004 1.00 14.13 H new ATOM 0 HD3 ARG A 4 8.152 3.353 0.942 1.00 14.13 H new ATOM 0 HE ARG A 4 5.858 3.962 -0.644 1.00 23.11 H new ATOM 0 HH11 ARG A 4 8.361 5.553 1.271 1.00 65.22 H new ATOM 0 HH12 ARG A 4 8.319 7.034 0.308 1.00 65.22 H new ATOM 0 HH21 ARG A 4 5.809 5.868 -1.876 1.00 62.42 H new ATOM 0 HH22 ARG A 4 6.880 7.212 -1.466 1.00 62.42 H new ATOM 69 N LYS A 5 3.470 -0.391 -0.321 1.00 14.30 N ATOM 70 CA LYS A 5 3.624 -1.404 -1.357 1.00 61.54 C ATOM 71 C LYS A 5 2.983 -0.948 -2.664 1.00 32.20 C ATOM 72 O LYS A 5 1.883 -0.396 -2.667 1.00 53.34 O ATOM 73 CB LYS A 5 3.000 -2.726 -0.904 1.00 71.32 C ATOM 74 CG LYS A 5 3.945 -3.602 -0.101 1.00 1.33 C ATOM 75 CD LYS A 5 3.408 -5.015 0.045 1.00 21.31 C ATOM 76 CE LYS A 5 4.158 -5.790 1.118 1.00 43.13 C ATOM 77 NZ LYS A 5 3.386 -6.971 1.592 1.00 33.11 N ATOM 0 H LYS A 5 2.554 0.056 -0.302 1.00 14.30 H new ATOM 0 HA LYS A 5 4.690 -1.553 -1.529 1.00 61.54 H new ATOM 0 HB2 LYS A 5 2.116 -2.513 -0.303 1.00 71.32 H new ATOM 0 HB3 LYS A 5 2.663 -3.278 -1.781 1.00 71.32 H new ATOM 0 HG2 LYS A 5 4.919 -3.631 -0.589 1.00 1.33 H new ATOM 0 HG3 LYS A 5 4.096 -3.166 0.886 1.00 1.33 H new ATOM 0 HD2 LYS A 5 2.348 -4.978 0.296 1.00 21.31 H new ATOM 0 HD3 LYS A 5 3.492 -5.537 -0.908 1.00 21.31 H new ATOM 0 HE2 LYS A 5 5.119 -6.119 0.723 1.00 43.13 H new ATOM 0 HE3 LYS A 5 4.368 -5.132 1.961 1.00 43.13 H new ATOM 0 HZ1 LYS A 5 3.931 -7.472 2.322 1.00 33.11 H new ATOM 0 HZ2 LYS A 5 2.480 -6.655 1.992 1.00 33.11 H new ATOM 0 HZ3 LYS A 5 3.207 -7.612 0.793 1.00 33.11 H new ATOM 91 N VAL A 6 3.677 -1.185 -3.773 1.00 20.42 N ATOM 92 CA VAL A 6 3.174 -0.801 -5.087 1.00 72.21 C ATOM 93 C VAL A 6 2.445 -1.960 -5.757 1.00 22.40 C ATOM 94 O VAL A 6 2.954 -3.081 -5.808 1.00 52.54 O ATOM 95 CB VAL A 6 4.313 -0.324 -6.007 1.00 33.35 C ATOM 96 CG1 VAL A 6 5.370 -1.408 -6.154 1.00 35.33 C ATOM 97 CG2 VAL A 6 3.764 0.085 -7.366 1.00 23.13 C ATOM 0 H VAL A 6 4.589 -1.641 -3.788 1.00 20.42 H new ATOM 0 HA VAL A 6 2.476 0.021 -4.930 1.00 72.21 H new ATOM 0 HB VAL A 6 4.783 0.549 -5.553 1.00 33.35 H new ATOM 0 HG11 VAL A 6 6.167 -1.053 -6.808 1.00 35.33 H new ATOM 0 HG12 VAL A 6 5.784 -1.648 -5.175 1.00 35.33 H new ATOM 0 HG13 VAL A 6 4.918 -2.301 -6.585 1.00 35.33 H new ATOM 0 HG21 VAL A 6 4.583 0.419 -8.003 1.00 23.13 H new ATOM 0 HG22 VAL A 6 3.268 -0.768 -7.830 1.00 23.13 H new ATOM 0 HG23 VAL A 6 3.048 0.897 -7.240 1.00 23.13 H new ATOM 107 N TYR A 7 1.251 -1.685 -6.269 1.00 12.43 N ATOM 108 CA TYR A 7 0.451 -2.705 -6.935 1.00 71.10 C ATOM 109 C TYR A 7 0.581 -2.596 -8.450 1.00 53.14 C ATOM 110 O TYR A 7 0.976 -1.564 -8.993 1.00 64.10 O ATOM 111 CB TYR A 7 -1.018 -2.578 -6.527 1.00 54.31 C ATOM 112 CG TYR A 7 -1.376 -3.379 -5.296 1.00 12.54 C ATOM 113 CD1 TYR A 7 -0.843 -3.057 -4.054 1.00 15.25 C ATOM 114 CD2 TYR A 7 -2.248 -4.458 -5.374 1.00 1.33 C ATOM 115 CE1 TYR A 7 -1.167 -3.786 -2.926 1.00 13.54 C ATOM 116 CE2 TYR A 7 -2.579 -5.192 -4.251 1.00 1.22 C ATOM 117 CZ TYR A 7 -2.035 -4.853 -3.030 1.00 54.01 C ATOM 118 OH TYR A 7 -2.361 -5.580 -1.908 1.00 71.33 O ATOM 0 H TYR A 7 0.816 -0.763 -6.235 1.00 12.43 H new ATOM 0 HA TYR A 7 0.824 -3.682 -6.626 1.00 71.10 H new ATOM 0 HB2 TYR A 7 -1.247 -1.528 -6.346 1.00 54.31 H new ATOM 0 HB3 TYR A 7 -1.646 -2.902 -7.357 1.00 54.31 H new ATOM 0 HD1 TYR A 7 -0.163 -2.222 -3.969 1.00 15.25 H new ATOM 0 HD2 TYR A 7 -2.674 -4.728 -6.329 1.00 1.33 H new ATOM 0 HE1 TYR A 7 -0.743 -3.522 -1.968 1.00 13.54 H new ATOM 0 HE2 TYR A 7 -3.260 -6.027 -4.329 1.00 1.22 H new ATOM 0 HH TYR A 7 -2.984 -6.296 -2.152 1.00 71.33 H new ATOM 128 N PRO A 8 0.237 -3.687 -9.153 1.00 5.24 N ATOM 129 CA PRO A 8 0.305 -3.739 -10.616 1.00 65.34 C ATOM 130 C PRO A 8 -0.751 -2.862 -11.277 1.00 74.24 C ATOM 131 O PRO A 8 -0.630 -2.505 -12.449 1.00 12.23 O ATOM 132 CB PRO A 8 0.048 -5.216 -10.930 1.00 53.42 C ATOM 133 CG PRO A 8 -0.736 -5.719 -9.768 1.00 15.15 C ATOM 134 CD PRO A 8 -0.242 -4.952 -8.572 1.00 51.52 C ATOM 0 HA PRO A 8 1.258 -3.368 -10.994 1.00 65.34 H new ATOM 0 HB2 PRO A 8 -0.506 -5.332 -11.862 1.00 53.42 H new ATOM 0 HB3 PRO A 8 0.983 -5.765 -11.044 1.00 53.42 H new ATOM 0 HG2 PRO A 8 -1.804 -5.560 -9.920 1.00 15.15 H new ATOM 0 HG3 PRO A 8 -0.589 -6.790 -9.632 1.00 15.15 H new ATOM 0 HD2 PRO A 8 -1.037 -4.785 -7.845 1.00 51.52 H new ATOM 0 HD3 PRO A 8 0.556 -5.484 -8.055 1.00 51.52 H new ATOM 142 N ASN A 9 -1.786 -2.518 -10.519 1.00 14.41 N ATOM 143 CA ASN A 9 -2.865 -1.681 -11.033 1.00 52.25 C ATOM 144 C ASN A 9 -2.377 -0.259 -11.289 1.00 4.54 C ATOM 145 O ASN A 9 -2.995 0.497 -12.036 1.00 14.42 O ATOM 146 CB ASN A 9 -4.036 -1.660 -10.048 1.00 4.22 C ATOM 147 CG ASN A 9 -5.180 -0.788 -10.528 1.00 63.21 C ATOM 148 OD1 ASN A 9 -5.406 0.302 -10.003 1.00 53.42 O ATOM 149 ND2 ASN A 9 -5.908 -1.266 -11.530 1.00 3.21 N ATOM 0 H ASN A 9 -1.901 -2.805 -9.547 1.00 14.41 H new ATOM 0 HA ASN A 9 -3.201 -2.106 -11.979 1.00 52.25 H new ATOM 0 HB2 ASN A 9 -4.397 -2.677 -9.896 1.00 4.22 H new ATOM 0 HB3 ASN A 9 -3.687 -1.297 -9.081 1.00 4.22 H new ATOM 0 HD21 ASN A 9 -6.691 -0.724 -11.895 1.00 3.21 H new ATOM 0 HD22 ASN A 9 -5.684 -2.175 -11.935 1.00 3.21 H new ATOM 156 N GLY A 10 -1.259 0.099 -10.663 1.00 14.25 N ATOM 157 CA GLY A 10 -0.705 1.429 -10.835 1.00 11.31 C ATOM 158 C GLY A 10 -0.918 2.309 -9.618 1.00 61.43 C ATOM 159 O GLY A 10 -0.609 3.500 -9.644 1.00 65.11 O ATOM 0 H GLY A 10 -0.728 -0.509 -10.040 1.00 14.25 H new ATOM 0 HA2 GLY A 10 0.363 1.351 -11.040 1.00 11.31 H new ATOM 0 HA3 GLY A 10 -1.163 1.900 -11.705 1.00 11.31 H new ATOM 163 N SER A 11 -1.449 1.720 -8.551 1.00 44.40 N ATOM 164 CA SER A 11 -1.709 2.461 -7.321 1.00 63.45 C ATOM 165 C SER A 11 -0.825 1.953 -6.186 1.00 24.42 C ATOM 166 O SER A 11 -0.237 0.874 -6.276 1.00 74.22 O ATOM 167 CB SER A 11 -3.182 2.338 -6.929 1.00 51.33 C ATOM 168 OG SER A 11 -3.471 3.120 -5.783 1.00 62.42 O ATOM 0 H SER A 11 -1.707 0.734 -8.513 1.00 44.40 H new ATOM 0 HA SER A 11 -1.475 3.510 -7.500 1.00 63.45 H new ATOM 0 HB2 SER A 11 -3.811 2.658 -7.760 1.00 51.33 H new ATOM 0 HB3 SER A 11 -3.423 1.294 -6.731 1.00 51.33 H new ATOM 0 HG SER A 11 -4.419 3.026 -5.553 1.00 62.42 H new ATOM 174 N ILE A 12 -0.735 2.738 -5.118 1.00 40.13 N ATOM 175 CA ILE A 12 0.076 2.369 -3.964 1.00 74.31 C ATOM 176 C ILE A 12 -0.780 2.247 -2.708 1.00 0.42 C ATOM 177 O ILE A 12 -1.722 3.014 -2.509 1.00 70.24 O ATOM 178 CB ILE A 12 1.196 3.396 -3.711 1.00 74.54 C ATOM 179 CG1 ILE A 12 2.058 3.560 -4.964 1.00 62.44 C ATOM 180 CG2 ILE A 12 2.049 2.968 -2.527 1.00 74.21 C ATOM 181 CD1 ILE A 12 1.537 4.607 -5.924 1.00 45.14 C ATOM 0 H ILE A 12 -1.214 3.634 -5.028 1.00 40.13 H new ATOM 0 HA ILE A 12 0.526 1.402 -4.190 1.00 74.31 H new ATOM 0 HB ILE A 12 0.741 4.358 -3.477 1.00 74.54 H new ATOM 0 HG12 ILE A 12 3.072 3.825 -4.665 1.00 62.44 H new ATOM 0 HG13 ILE A 12 2.118 2.602 -5.481 1.00 62.44 H new ATOM 0 HG21 ILE A 12 2.836 3.704 -2.361 1.00 74.21 H new ATOM 0 HG22 ILE A 12 1.425 2.896 -1.636 1.00 74.21 H new ATOM 0 HG23 ILE A 12 2.498 1.997 -2.734 1.00 74.21 H new ATOM 0 HD11 ILE A 12 2.198 4.669 -6.789 1.00 45.14 H new ATOM 0 HD12 ILE A 12 0.534 4.333 -6.252 1.00 45.14 H new ATOM 0 HD13 ILE A 12 1.503 5.575 -5.424 1.00 45.14 H new ATOM 193 N SER A 13 -0.444 1.280 -1.861 1.00 63.34 N ATOM 194 CA SER A 13 -1.182 1.055 -0.624 1.00 40.20 C ATOM 195 C SER A 13 -0.941 2.191 0.365 1.00 11.53 C ATOM 196 O SER A 13 0.183 2.409 0.818 1.00 73.35 O ATOM 197 CB SER A 13 -0.773 -0.278 0.005 1.00 51.14 C ATOM 198 OG SER A 13 -1.357 -1.368 -0.686 1.00 73.03 O ATOM 0 H SER A 13 0.336 0.639 -2.009 1.00 63.34 H new ATOM 0 HA SER A 13 -2.245 1.023 -0.865 1.00 40.20 H new ATOM 0 HB2 SER A 13 0.313 -0.373 -0.011 1.00 51.14 H new ATOM 0 HB3 SER A 13 -1.080 -0.300 1.051 1.00 51.14 H new ATOM 0 HG SER A 13 -1.079 -2.209 -0.266 1.00 73.03 H new ATOM 204 N ASP A 14 -2.007 2.913 0.697 1.00 5.43 N ATOM 205 CA ASP A 14 -1.913 4.028 1.634 1.00 32.51 C ATOM 206 C ASP A 14 -1.985 3.533 3.075 1.00 22.32 C ATOM 207 O ASP A 14 -1.025 3.662 3.835 1.00 2.41 O ATOM 208 CB ASP A 14 -3.032 5.037 1.372 1.00 62.52 C ATOM 209 CG ASP A 14 -3.109 5.450 -0.085 1.00 34.42 C ATOM 210 OD1 ASP A 14 -3.564 4.630 -0.910 1.00 14.54 O ATOM 211 OD2 ASP A 14 -2.714 6.592 -0.400 1.00 55.23 O ATOM 0 H ASP A 14 -2.945 2.746 0.332 1.00 5.43 H new ATOM 0 HA ASP A 14 -0.951 4.517 1.484 1.00 32.51 H new ATOM 0 HB2 ASP A 14 -3.986 4.605 1.675 1.00 62.52 H new ATOM 0 HB3 ASP A 14 -2.872 5.921 1.989 1.00 62.52 H new ATOM 216 N TYR A 15 -3.129 2.967 3.445 1.00 43.40 N ATOM 217 CA TYR A 15 -3.327 2.457 4.796 1.00 24.21 C ATOM 218 C TYR A 15 -2.894 0.997 4.896 1.00 24.34 C ATOM 219 O TYR A 15 -2.852 0.279 3.896 1.00 11.45 O ATOM 220 CB TYR A 15 -4.794 2.595 5.206 1.00 71.34 C ATOM 221 CG TYR A 15 -5.179 3.999 5.615 1.00 31.41 C ATOM 222 CD1 TYR A 15 -4.421 4.706 6.541 1.00 72.34 C ATOM 223 CD2 TYR A 15 -6.299 4.617 5.076 1.00 51.03 C ATOM 224 CE1 TYR A 15 -4.770 5.988 6.918 1.00 72.41 C ATOM 225 CE2 TYR A 15 -6.655 5.900 5.445 1.00 31.24 C ATOM 226 CZ TYR A 15 -5.887 6.581 6.368 1.00 71.44 C ATOM 227 OH TYR A 15 -6.238 7.858 6.739 1.00 2.34 O ATOM 0 H TYR A 15 -3.933 2.850 2.828 1.00 43.40 H new ATOM 0 HA TYR A 15 -2.710 3.047 5.474 1.00 24.21 H new ATOM 0 HB2 TYR A 15 -5.426 2.282 4.375 1.00 71.34 H new ATOM 0 HB3 TYR A 15 -4.997 1.916 6.034 1.00 71.34 H new ATOM 0 HD1 TYR A 15 -3.545 4.245 6.973 1.00 72.34 H new ATOM 0 HD2 TYR A 15 -6.903 4.086 4.355 1.00 51.03 H new ATOM 0 HE1 TYR A 15 -4.171 6.523 7.640 1.00 72.41 H new ATOM 0 HE2 TYR A 15 -7.528 6.367 5.014 1.00 31.24 H new ATOM 0 HH TYR A 15 -7.048 8.127 6.258 1.00 2.34 H new ATOM 237 N CYS A 16 -2.573 0.564 6.110 1.00 0.12 N ATOM 238 CA CYS A 16 -2.144 -0.810 6.345 1.00 51.44 C ATOM 239 C CYS A 16 -3.106 -1.528 7.285 1.00 34.24 C ATOM 240 O CYS A 16 -3.650 -0.927 8.210 1.00 54.40 O ATOM 241 CB CYS A 16 -0.730 -0.832 6.930 1.00 41.42 C ATOM 242 SG CYS A 16 -0.591 -0.045 8.567 1.00 55.42 S ATOM 0 H CYS A 16 -2.602 1.145 6.948 1.00 0.12 H new ATOM 0 HA CYS A 16 -2.143 -1.332 5.388 1.00 51.44 H new ATOM 0 HB2 CYS A 16 -0.396 -1.867 7.007 1.00 41.42 H new ATOM 0 HB3 CYS A 16 -0.054 -0.329 6.238 1.00 41.42 H new ATOM 247 N GLU A 17 -3.312 -2.819 7.040 1.00 10.41 N ATOM 248 CA GLU A 17 -4.209 -3.618 7.866 1.00 74.31 C ATOM 249 C GLU A 17 -3.541 -4.003 9.182 1.00 43.33 C ATOM 250 O GLU A 17 -2.339 -4.270 9.226 1.00 70.11 O ATOM 251 CB GLU A 17 -4.642 -4.879 7.113 1.00 2.33 C ATOM 252 CG GLU A 17 -5.975 -5.439 7.580 1.00 11.20 C ATOM 253 CD GLU A 17 -6.613 -6.356 6.555 1.00 51.21 C ATOM 254 OE1 GLU A 17 -5.872 -6.935 5.734 1.00 24.43 O ATOM 255 OE2 GLU A 17 -7.855 -6.494 6.574 1.00 44.12 O ATOM 0 H GLU A 17 -2.870 -3.333 6.277 1.00 10.41 H new ATOM 0 HA GLU A 17 -5.089 -3.015 8.089 1.00 74.31 H new ATOM 0 HB2 GLU A 17 -4.705 -4.653 6.049 1.00 2.33 H new ATOM 0 HB3 GLU A 17 -3.875 -5.644 7.231 1.00 2.33 H new ATOM 0 HG2 GLU A 17 -5.829 -5.987 8.511 1.00 11.20 H new ATOM 0 HG3 GLU A 17 -6.655 -4.615 7.798 1.00 11.20 H new ATOM 262 N TYR A 18 -4.327 -4.029 10.253 1.00 51.24 N ATOM 263 CA TYR A 18 -3.811 -4.377 11.571 1.00 71.42 C ATOM 264 C TYR A 18 -4.692 -5.427 12.240 1.00 34.44 C ATOM 265 O TYR A 18 -5.872 -5.559 11.918 1.00 61.40 O ATOM 266 CB TYR A 18 -3.725 -3.131 12.454 1.00 0.12 C ATOM 267 CG TYR A 18 -5.074 -2.551 12.817 1.00 64.44 C ATOM 268 CD1 TYR A 18 -5.779 -1.765 11.915 1.00 41.04 C ATOM 269 CD2 TYR A 18 -5.642 -2.791 14.061 1.00 2.43 C ATOM 270 CE1 TYR A 18 -7.011 -1.233 12.242 1.00 11.21 C ATOM 271 CE2 TYR A 18 -6.874 -2.263 14.397 1.00 20.34 C ATOM 272 CZ TYR A 18 -7.555 -1.485 13.484 1.00 25.30 C ATOM 273 OH TYR A 18 -8.782 -0.958 13.814 1.00 55.50 O ATOM 0 H TYR A 18 -5.324 -3.813 10.234 1.00 51.24 H new ATOM 0 HA TYR A 18 -2.812 -4.794 11.444 1.00 71.42 H new ATOM 0 HB2 TYR A 18 -3.188 -3.381 13.369 1.00 0.12 H new ATOM 0 HB3 TYR A 18 -3.139 -2.370 11.938 1.00 0.12 H new ATOM 0 HD1 TYR A 18 -5.357 -1.566 10.941 1.00 41.04 H new ATOM 0 HD2 TYR A 18 -5.112 -3.401 14.778 1.00 2.43 H new ATOM 0 HE1 TYR A 18 -7.545 -0.623 11.529 1.00 11.21 H new ATOM 0 HE2 TYR A 18 -7.301 -2.458 15.369 1.00 20.34 H new ATOM 0 HH TYR A 18 -9.021 -1.231 14.724 1.00 55.50 H new TER 283 TYR A 18