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+ -114:sc= 0.0916 (180deg=0) 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= -0.757 K(o=-0.76,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0504 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 4.159 2.301 13.242 1.00 72.53 N ATOM 2 CA ASP A 1 4.176 2.846 11.890 1.00 43.11 C ATOM 3 C ASP A 1 3.937 1.750 10.858 1.00 64.40 C ATOM 4 O ASP A 1 4.139 0.567 11.134 1.00 23.15 O ATOM 5 CB ASP A 1 5.512 3.540 11.615 1.00 74.31 C ATOM 6 CG ASP A 1 6.659 2.558 11.487 1.00 73.45 C ATOM 7 OD1 ASP A 1 7.271 2.222 12.522 1.00 24.30 O ATOM 8 OD2 ASP A 1 6.944 2.123 10.351 1.00 13.41 O ATOM 0 H1 ASP A 1 3.341 2.682 13.760 1.00 72.53 H new ATOM 0 H2 ASP A 1 4.088 1.264 13.198 1.00 72.53 H new ATOM 0 H3 ASP A 1 5.035 2.567 13.735 1.00 72.53 H new ATOM 0 HA ASP A 1 3.371 3.577 11.809 1.00 43.11 H new ATOM 0 HB2 ASP A 1 5.433 4.123 10.698 1.00 74.31 H new ATOM 0 HB3 ASP A 1 5.726 4.241 12.421 1.00 74.31 H new ATOM 13 N CYS A 2 3.503 2.149 9.667 1.00 42.44 N ATOM 14 CA CYS A 2 3.234 1.201 8.593 1.00 74.43 C ATOM 15 C CYS A 2 3.981 1.593 7.321 1.00 31.13 C ATOM 16 O CYS A 2 4.325 2.758 7.124 1.00 42.21 O ATOM 17 CB CYS A 2 1.731 1.128 8.313 1.00 25.45 C ATOM 18 SG CYS A 2 0.798 0.134 9.521 1.00 11.15 S ATOM 0 H CYS A 2 3.330 3.124 9.421 1.00 42.44 H new ATOM 0 HA CYS A 2 3.586 0.220 8.912 1.00 74.43 H new ATOM 0 HB2 CYS A 2 1.325 2.139 8.300 1.00 25.45 H new ATOM 0 HB3 CYS A 2 1.577 0.710 7.318 1.00 25.45 H new ATOM 23 N LYS A 3 4.228 0.611 6.460 1.00 52.44 N ATOM 24 CA LYS A 3 4.931 0.852 5.206 1.00 72.24 C ATOM 25 C LYS A 3 4.000 0.659 4.014 1.00 61.32 C ATOM 26 O LYS A 3 3.215 -0.289 3.974 1.00 13.14 O ATOM 27 CB LYS A 3 6.134 -0.086 5.084 1.00 23.14 C ATOM 28 CG LYS A 3 7.311 0.316 5.957 1.00 14.54 C ATOM 29 CD LYS A 3 8.002 1.559 5.422 1.00 30.24 C ATOM 30 CE LYS A 3 9.140 1.998 6.331 1.00 50.11 C ATOM 31 NZ LYS A 3 9.428 3.453 6.196 1.00 21.21 N ATOM 0 H LYS A 3 3.951 -0.360 6.608 1.00 52.44 H new ATOM 0 HA LYS A 3 5.281 1.884 5.207 1.00 72.24 H new ATOM 0 HB2 LYS A 3 5.824 -1.097 5.350 1.00 23.14 H new ATOM 0 HB3 LYS A 3 6.457 -0.115 4.043 1.00 23.14 H new ATOM 0 HG2 LYS A 3 6.965 0.500 6.974 1.00 14.54 H new ATOM 0 HG3 LYS A 3 8.025 -0.506 6.007 1.00 14.54 H new ATOM 0 HD2 LYS A 3 8.389 1.360 4.423 1.00 30.24 H new ATOM 0 HD3 LYS A 3 7.277 2.368 5.328 1.00 30.24 H new ATOM 0 HE2 LYS A 3 8.885 1.773 7.367 1.00 50.11 H new ATOM 0 HE3 LYS A 3 10.037 1.427 6.092 1.00 50.11 H new ATOM 0 HZ1 LYS A 3 10.209 3.713 6.831 1.00 21.21 H new ATOM 0 HZ2 LYS A 3 9.696 3.664 5.214 1.00 21.21 H new ATOM 0 HZ3 LYS A 3 8.580 4.000 6.449 1.00 21.21 H new ATOM 45 N ARG A 4 4.093 1.561 3.043 1.00 44.44 N ATOM 46 CA ARG A 4 3.260 1.490 1.849 1.00 13.11 C ATOM 47 C ARG A 4 3.743 0.385 0.914 1.00 2.13 C ATOM 48 O ARG A 4 4.836 -0.156 1.087 1.00 53.04 O ATOM 49 CB ARG A 4 3.266 2.832 1.116 1.00 55.12 C ATOM 50 CG ARG A 4 4.640 3.251 0.621 1.00 21.51 C ATOM 51 CD ARG A 4 4.908 2.736 -0.784 1.00 75.54 C ATOM 52 NE ARG A 4 5.973 3.481 -1.447 1.00 44.32 N ATOM 53 CZ ARG A 4 6.255 3.369 -2.741 1.00 73.42 C ATOM 54 NH1 ARG A 4 5.553 2.544 -3.506 1.00 24.35 N ATOM 55 NH2 ARG A 4 7.241 4.082 -3.271 1.00 61.41 N ATOM 0 H ARG A 4 4.738 2.351 3.060 1.00 44.44 H new ATOM 0 HA ARG A 4 2.241 1.259 2.161 1.00 13.11 H new ATOM 0 HB2 ARG A 4 2.585 2.775 0.267 1.00 55.12 H new ATOM 0 HB3 ARG A 4 2.879 3.602 1.783 1.00 55.12 H new ATOM 0 HG2 ARG A 4 4.715 4.338 0.631 1.00 21.51 H new ATOM 0 HG3 ARG A 4 5.404 2.872 1.300 1.00 21.51 H new ATOM 0 HD2 ARG A 4 5.179 1.681 -0.738 1.00 75.54 H new ATOM 0 HD3 ARG A 4 3.995 2.805 -1.375 1.00 75.54 H new ATOM 0 HE ARG A 4 6.532 4.124 -0.886 1.00 44.32 H new ATOM 0 HH11 ARG A 4 4.795 1.994 -3.102 1.00 24.35 H new ATOM 0 HH12 ARG A 4 5.771 2.459 -4.499 1.00 24.35 H new ATOM 0 HH21 ARG A 4 7.783 4.717 -2.685 1.00 61.41 H new ATOM 0 HH22 ARG A 4 7.456 3.995 -4.264 1.00 61.41 H new ATOM 69 N LYS A 5 2.921 0.054 -0.077 1.00 30.24 N ATOM 70 CA LYS A 5 3.263 -0.985 -1.040 1.00 33.24 C ATOM 71 C LYS A 5 2.700 -0.656 -2.419 1.00 23.03 C ATOM 72 O LYS A 5 1.696 0.045 -2.539 1.00 12.41 O ATOM 73 CB LYS A 5 2.729 -2.341 -0.570 1.00 2.10 C ATOM 74 CG LYS A 5 3.638 -3.041 0.425 1.00 31.32 C ATOM 75 CD LYS A 5 4.897 -3.567 -0.244 1.00 50.11 C ATOM 76 CE LYS A 5 4.676 -4.950 -0.839 1.00 11.24 C ATOM 77 NZ LYS A 5 5.892 -5.454 -1.534 1.00 62.13 N ATOM 0 H LYS A 5 2.013 0.491 -0.234 1.00 30.24 H new ATOM 0 HA LYS A 5 4.349 -1.034 -1.113 1.00 33.24 H new ATOM 0 HB2 LYS A 5 1.749 -2.198 -0.116 1.00 2.10 H new ATOM 0 HB3 LYS A 5 2.588 -2.987 -1.437 1.00 2.10 H new ATOM 0 HG2 LYS A 5 3.910 -2.348 1.221 1.00 31.32 H new ATOM 0 HG3 LYS A 5 3.101 -3.867 0.892 1.00 31.32 H new ATOM 0 HD2 LYS A 5 5.208 -2.878 -1.029 1.00 50.11 H new ATOM 0 HD3 LYS A 5 5.707 -3.608 0.484 1.00 50.11 H new ATOM 0 HE2 LYS A 5 4.395 -5.645 -0.048 1.00 11.24 H new ATOM 0 HE3 LYS A 5 3.844 -4.914 -1.542 1.00 11.24 H new ATOM 0 HZ1 LYS A 5 5.702 -6.398 -1.926 1.00 62.13 H new ATOM 0 HZ2 LYS A 5 6.146 -4.804 -2.305 1.00 62.13 H new ATOM 0 HZ3 LYS A 5 6.680 -5.512 -0.857 1.00 62.13 H new ATOM 91 N VAL A 6 3.354 -1.167 -3.458 1.00 1.25 N ATOM 92 CA VAL A 6 2.918 -0.928 -4.828 1.00 24.24 C ATOM 93 C VAL A 6 2.086 -2.093 -5.350 1.00 72.42 C ATOM 94 O VAL A 6 2.451 -3.257 -5.178 1.00 33.01 O ATOM 95 CB VAL A 6 4.117 -0.706 -5.769 1.00 30.25 C ATOM 96 CG1 VAL A 6 5.026 -1.926 -5.772 1.00 61.13 C ATOM 97 CG2 VAL A 6 3.638 -0.384 -7.175 1.00 44.32 C ATOM 0 H VAL A 6 4.188 -1.749 -3.376 1.00 1.25 H new ATOM 0 HA VAL A 6 2.307 -0.026 -4.812 1.00 24.24 H new ATOM 0 HB VAL A 6 4.692 0.145 -5.403 1.00 30.25 H new ATOM 0 HG11 VAL A 6 5.868 -1.751 -6.442 1.00 61.13 H new ATOM 0 HG12 VAL A 6 5.397 -2.106 -4.763 1.00 61.13 H new ATOM 0 HG13 VAL A 6 4.466 -2.796 -6.113 1.00 61.13 H new ATOM 0 HG21 VAL A 6 4.498 -0.230 -7.826 1.00 44.32 H new ATOM 0 HG22 VAL A 6 3.039 -1.212 -7.554 1.00 44.32 H new ATOM 0 HG23 VAL A 6 3.032 0.522 -7.154 1.00 44.32 H new ATOM 107 N TYR A 7 0.965 -1.774 -5.989 1.00 24.42 N ATOM 108 CA TYR A 7 0.079 -2.795 -6.535 1.00 44.11 C ATOM 109 C TYR A 7 0.299 -2.961 -8.035 1.00 63.30 C ATOM 110 O TYR A 7 0.849 -2.089 -8.709 1.00 23.42 O ATOM 111 CB TYR A 7 -1.381 -2.432 -6.260 1.00 20.23 C ATOM 112 CG TYR A 7 -1.899 -2.963 -4.941 1.00 62.42 C ATOM 113 CD1 TYR A 7 -1.332 -2.561 -3.738 1.00 51.31 C ATOM 114 CD2 TYR A 7 -2.953 -3.867 -4.899 1.00 63.23 C ATOM 115 CE1 TYR A 7 -1.800 -3.043 -2.531 1.00 75.32 C ATOM 116 CE2 TYR A 7 -3.429 -4.354 -3.697 1.00 43.51 C ATOM 117 CZ TYR A 7 -2.850 -3.938 -2.517 1.00 22.21 C ATOM 118 OH TYR A 7 -3.320 -4.422 -1.317 1.00 73.33 O ATOM 0 H TYR A 7 0.649 -0.816 -6.141 1.00 24.42 H new ATOM 0 HA TYR A 7 0.310 -3.741 -6.045 1.00 44.11 H new ATOM 0 HB2 TYR A 7 -1.485 -1.347 -6.272 1.00 20.23 H new ATOM 0 HB3 TYR A 7 -2.002 -2.820 -7.067 1.00 20.23 H new ATOM 0 HD1 TYR A 7 -0.511 -1.859 -3.747 1.00 51.31 H new ATOM 0 HD2 TYR A 7 -3.408 -4.195 -5.822 1.00 63.23 H new ATOM 0 HE1 TYR A 7 -1.347 -2.722 -1.605 1.00 75.32 H new ATOM 0 HE2 TYR A 7 -4.249 -5.056 -3.682 1.00 43.51 H new ATOM 0 HH TYR A 7 -4.062 -5.041 -1.482 1.00 73.33 H new ATOM 128 N PRO A 8 -0.140 -4.109 -8.573 1.00 4.32 N ATOM 129 CA PRO A 8 -0.003 -4.418 -9.999 1.00 73.11 C ATOM 130 C PRO A 8 -0.907 -3.550 -10.870 1.00 22.32 C ATOM 131 O PRO A 8 -0.676 -3.406 -12.069 1.00 11.10 O ATOM 132 CB PRO A 8 -0.427 -5.886 -10.086 1.00 71.15 C ATOM 133 CG PRO A 8 -1.327 -6.090 -8.916 1.00 71.55 C ATOM 134 CD PRO A 8 -0.803 -5.193 -7.830 1.00 71.11 C ATOM 0 HA PRO A 8 1.007 -4.230 -10.362 1.00 73.11 H new ATOM 0 HB2 PRO A 8 -0.943 -6.094 -11.023 1.00 71.15 H new ATOM 0 HB3 PRO A 8 0.436 -6.551 -10.042 1.00 71.15 H new ATOM 0 HG2 PRO A 8 -2.357 -5.838 -9.167 1.00 71.55 H new ATOM 0 HG3 PRO A 8 -1.323 -7.132 -8.597 1.00 71.55 H new ATOM 0 HD2 PRO A 8 -1.607 -4.814 -7.199 1.00 71.11 H new ATOM 0 HD3 PRO A 8 -0.105 -5.718 -7.177 1.00 71.11 H new ATOM 142 N ASN A 9 -1.936 -2.975 -10.256 1.00 15.23 N ATOM 143 CA ASN A 9 -2.875 -2.122 -10.975 1.00 30.10 C ATOM 144 C ASN A 9 -2.200 -0.828 -11.423 1.00 61.40 C ATOM 145 O ASN A 9 -2.681 -0.147 -12.327 1.00 41.45 O ATOM 146 CB ASN A 9 -4.084 -1.801 -10.094 1.00 3.35 C ATOM 147 CG ASN A 9 -5.104 -2.923 -10.081 1.00 41.22 C ATOM 148 OD1 ASN A 9 -6.283 -2.707 -10.357 1.00 55.04 O ATOM 149 ND2 ASN A 9 -4.652 -4.130 -9.760 1.00 3.43 N ATOM 0 H ASN A 9 -2.141 -3.084 -9.263 1.00 15.23 H new ATOM 0 HA ASN A 9 -3.213 -2.661 -11.860 1.00 30.10 H new ATOM 0 HB2 ASN A 9 -3.747 -1.608 -9.075 1.00 3.35 H new ATOM 0 HB3 ASN A 9 -4.558 -0.887 -10.451 1.00 3.35 H new ATOM 0 HD21 ASN A 9 -5.292 -4.924 -9.735 1.00 3.43 H new ATOM 0 HD22 ASN A 9 -3.665 -4.263 -9.538 1.00 3.43 H new ATOM 156 N GLY A 10 -1.083 -0.498 -10.783 1.00 43.44 N ATOM 157 CA GLY A 10 -0.360 0.712 -11.130 1.00 60.34 C ATOM 158 C GLY A 10 -0.526 1.804 -10.092 1.00 52.21 C ATOM 159 O GLY A 10 -0.072 2.931 -10.288 1.00 41.32 O ATOM 0 H GLY A 10 -0.666 -1.046 -10.031 1.00 43.44 H new ATOM 0 HA2 GLY A 10 0.699 0.479 -11.242 1.00 60.34 H new ATOM 0 HA3 GLY A 10 -0.710 1.077 -12.096 1.00 60.34 H new ATOM 163 N SER A 11 -1.183 1.472 -8.985 1.00 64.43 N ATOM 164 CA SER A 11 -1.414 2.434 -7.914 1.00 63.24 C ATOM 165 C SER A 11 -0.680 2.019 -6.643 1.00 22.23 C ATOM 166 O SER A 11 -0.204 0.889 -6.529 1.00 43.13 O ATOM 167 CB SER A 11 -2.911 2.566 -7.633 1.00 41.25 C ATOM 168 OG SER A 11 -3.171 3.646 -6.753 1.00 22.32 O ATOM 0 H SER A 11 -1.565 0.543 -8.807 1.00 64.43 H new ATOM 0 HA SER A 11 -1.026 3.400 -8.237 1.00 63.24 H new ATOM 0 HB2 SER A 11 -3.448 2.718 -8.569 1.00 41.25 H new ATOM 0 HB3 SER A 11 -3.286 1.640 -7.198 1.00 41.25 H new ATOM 0 HG SER A 11 -4.135 3.711 -6.590 1.00 22.32 H new ATOM 174 N ILE A 12 -0.595 2.940 -5.689 1.00 65.31 N ATOM 175 CA ILE A 12 0.079 2.669 -4.425 1.00 12.14 C ATOM 176 C ILE A 12 -0.906 2.696 -3.261 1.00 63.42 C ATOM 177 O ILE A 12 -1.853 3.481 -3.254 1.00 14.42 O ATOM 178 CB ILE A 12 1.202 3.689 -4.156 1.00 53.03 C ATOM 179 CG1 ILE A 12 2.208 3.688 -5.308 1.00 74.34 C ATOM 180 CG2 ILE A 12 1.896 3.376 -2.840 1.00 23.25 C ATOM 181 CD1 ILE A 12 3.139 4.879 -5.299 1.00 11.25 C ATOM 0 H ILE A 12 -0.984 3.880 -5.767 1.00 65.31 H new ATOM 0 HA ILE A 12 0.515 1.673 -4.506 1.00 12.14 H new ATOM 0 HB ILE A 12 0.761 4.683 -4.085 1.00 53.03 H new ATOM 0 HG12 ILE A 12 2.800 2.774 -5.261 1.00 74.34 H new ATOM 0 HG13 ILE A 12 1.665 3.669 -6.253 1.00 74.34 H new ATOM 0 HG21 ILE A 12 2.687 4.105 -2.663 1.00 23.25 H new ATOM 0 HG22 ILE A 12 1.172 3.422 -2.027 1.00 23.25 H new ATOM 0 HG23 ILE A 12 2.328 2.376 -2.885 1.00 23.25 H new ATOM 0 HD11 ILE A 12 3.824 4.812 -6.144 1.00 11.25 H new ATOM 0 HD12 ILE A 12 2.556 5.797 -5.377 1.00 11.25 H new ATOM 0 HD13 ILE A 12 3.709 4.889 -4.370 1.00 11.25 H new ATOM 193 N SER A 13 -0.674 1.832 -2.277 1.00 12.42 N ATOM 194 CA SER A 13 -1.542 1.755 -1.108 1.00 12.51 C ATOM 195 C SER A 13 -1.177 2.830 -0.088 1.00 22.22 C ATOM 196 O SER A 13 0.000 3.121 0.128 1.00 14.54 O ATOM 197 CB SER A 13 -1.444 0.371 -0.464 1.00 3.13 C ATOM 198 OG SER A 13 -1.851 0.409 0.893 1.00 2.42 O ATOM 0 H SER A 13 0.107 1.176 -2.266 1.00 12.42 H new ATOM 0 HA SER A 13 -2.568 1.923 -1.436 1.00 12.51 H new ATOM 0 HB2 SER A 13 -2.067 -0.334 -1.014 1.00 3.13 H new ATOM 0 HB3 SER A 13 -0.418 0.008 -0.529 1.00 3.13 H new ATOM 0 HG SER A 13 -1.780 -0.488 1.281 1.00 2.42 H new ATOM 204 N ASP A 14 -2.194 3.415 0.535 1.00 4.43 N ATOM 205 CA ASP A 14 -1.981 4.456 1.533 1.00 13.52 C ATOM 206 C ASP A 14 -2.415 3.981 2.916 1.00 4.32 C ATOM 207 O ASP A 14 -1.845 4.387 3.929 1.00 11.52 O ATOM 208 CB ASP A 14 -2.751 5.722 1.152 1.00 50.14 C ATOM 209 CG ASP A 14 -1.983 6.595 0.178 1.00 53.30 C ATOM 210 OD1 ASP A 14 -1.271 6.038 -0.683 1.00 13.44 O ATOM 211 OD2 ASP A 14 -2.095 7.836 0.277 1.00 33.32 O ATOM 0 H ASP A 14 -3.174 3.186 0.366 1.00 4.43 H new ATOM 0 HA ASP A 14 -0.915 4.682 1.564 1.00 13.52 H new ATOM 0 HB2 ASP A 14 -3.707 5.443 0.709 1.00 50.14 H new ATOM 0 HB3 ASP A 14 -2.972 6.295 2.053 1.00 50.14 H new ATOM 216 N TYR A 15 -3.424 3.119 2.950 1.00 1.11 N ATOM 217 CA TYR A 15 -3.936 2.590 4.209 1.00 40.55 C ATOM 218 C TYR A 15 -3.124 1.381 4.662 1.00 72.20 C ATOM 219 O TYR A 15 -2.441 0.742 3.862 1.00 64.15 O ATOM 220 CB TYR A 15 -5.409 2.203 4.063 1.00 44.41 C ATOM 221 CG TYR A 15 -5.669 1.220 2.944 1.00 23.02 C ATOM 222 CD1 TYR A 15 -5.333 -0.121 3.080 1.00 23.51 C ATOM 223 CD2 TYR A 15 -6.251 1.632 1.752 1.00 4.13 C ATOM 224 CE1 TYR A 15 -5.567 -1.023 2.060 1.00 33.14 C ATOM 225 CE2 TYR A 15 -6.491 0.737 0.727 1.00 34.43 C ATOM 226 CZ TYR A 15 -6.147 -0.589 0.886 1.00 73.51 C ATOM 227 OH TYR A 15 -6.384 -1.485 -0.131 1.00 43.13 O ATOM 0 H TYR A 15 -3.904 2.771 2.120 1.00 1.11 H new ATOM 0 HA TYR A 15 -3.845 3.370 4.965 1.00 40.55 H new ATOM 0 HB2 TYR A 15 -5.758 1.772 5.002 1.00 44.41 H new ATOM 0 HB3 TYR A 15 -5.997 3.104 3.888 1.00 44.41 H new ATOM 0 HD1 TYR A 15 -4.881 -0.464 3.999 1.00 23.51 H new ATOM 0 HD2 TYR A 15 -6.521 2.670 1.624 1.00 4.13 H new ATOM 0 HE1 TYR A 15 -5.297 -2.062 2.181 1.00 33.14 H new ATOM 0 HE2 TYR A 15 -6.945 1.074 -0.193 1.00 34.43 H new ATOM 0 HH TYR A 15 -6.798 -1.019 -0.887 1.00 43.13 H new ATOM 237 N CYS A 16 -3.204 1.072 5.952 1.00 3.45 N ATOM 238 CA CYS A 16 -2.478 -0.059 6.515 1.00 30.11 C ATOM 239 C CYS A 16 -3.428 -1.010 7.239 1.00 1.21 C ATOM 240 O CYS A 16 -4.252 -0.582 8.046 1.00 31.33 O ATOM 241 CB CYS A 16 -1.396 0.431 7.480 1.00 73.15 C ATOM 242 SG CYS A 16 -0.533 -0.904 8.369 1.00 64.31 S ATOM 0 H CYS A 16 -3.765 1.590 6.628 1.00 3.45 H new ATOM 0 HA CYS A 16 -2.006 -0.600 5.695 1.00 30.11 H new ATOM 0 HB2 CYS A 16 -0.663 1.014 6.922 1.00 73.15 H new ATOM 0 HB3 CYS A 16 -1.851 1.103 8.208 1.00 73.15 H new ATOM 247 N GLU A 17 -3.305 -2.299 6.942 1.00 31.41 N ATOM 248 CA GLU A 17 -4.153 -3.310 7.564 1.00 5.44 C ATOM 249 C GLU A 17 -3.312 -4.345 8.305 1.00 72.53 C ATOM 250 O GLU A 17 -2.158 -4.592 7.951 1.00 54.22 O ATOM 251 CB GLU A 17 -5.020 -3.999 6.509 1.00 22.33 C ATOM 252 CG GLU A 17 -4.226 -4.837 5.522 1.00 24.31 C ATOM 253 CD GLU A 17 -5.112 -5.578 4.539 1.00 45.32 C ATOM 254 OE1 GLU A 17 -5.412 -5.012 3.467 1.00 41.31 O ATOM 255 OE2 GLU A 17 -5.505 -6.724 4.843 1.00 53.35 O ATOM 0 H GLU A 17 -2.627 -2.668 6.275 1.00 31.41 H new ATOM 0 HA GLU A 17 -4.800 -2.811 8.285 1.00 5.44 H new ATOM 0 HB2 GLU A 17 -5.749 -4.636 7.010 1.00 22.33 H new ATOM 0 HB3 GLU A 17 -5.581 -3.242 5.961 1.00 22.33 H new ATOM 0 HG2 GLU A 17 -3.541 -4.192 4.972 1.00 24.31 H new ATOM 0 HG3 GLU A 17 -3.617 -5.556 6.070 1.00 24.31 H new ATOM 262 N TYR A 18 -3.897 -4.949 9.333 1.00 53.02 N ATOM 263 CA TYR A 18 -3.201 -5.957 10.124 1.00 14.43 C ATOM 264 C TYR A 18 -3.921 -7.300 10.049 1.00 25.22 C ATOM 265 O TYR A 18 -3.497 -8.277 10.666 1.00 14.13 O ATOM 266 CB TYR A 18 -3.093 -5.504 11.582 1.00 60.42 C ATOM 267 CG TYR A 18 -4.430 -5.363 12.274 1.00 74.14 C ATOM 268 CD1 TYR A 18 -5.166 -4.188 12.174 1.00 24.03 C ATOM 269 CD2 TYR A 18 -4.960 -6.405 13.025 1.00 42.11 C ATOM 270 CE1 TYR A 18 -6.388 -4.055 12.804 1.00 62.00 C ATOM 271 CE2 TYR A 18 -6.181 -6.281 13.658 1.00 20.52 C ATOM 272 CZ TYR A 18 -6.891 -5.104 13.545 1.00 74.43 C ATOM 273 OH TYR A 18 -8.108 -4.975 14.174 1.00 74.22 O ATOM 0 H TYR A 18 -4.851 -4.758 9.638 1.00 53.02 H new ATOM 0 HA TYR A 18 -2.199 -6.079 9.712 1.00 14.43 H new ATOM 0 HB2 TYR A 18 -2.483 -6.221 12.132 1.00 60.42 H new ATOM 0 HB3 TYR A 18 -2.572 -4.547 11.619 1.00 60.42 H new ATOM 0 HD1 TYR A 18 -4.776 -3.365 11.594 1.00 24.03 H new ATOM 0 HD2 TYR A 18 -4.407 -7.328 13.115 1.00 42.11 H new ATOM 0 HE1 TYR A 18 -6.947 -3.135 12.717 1.00 62.00 H new ATOM 0 HE2 TYR A 18 -6.578 -7.101 14.238 1.00 20.52 H new ATOM 0 HH TYR A 18 -8.318 -5.804 14.653 1.00 74.22 H new TER 283 TYR A 18