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 (180deg=-0.0271) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 159:sc= -0.0539 (180deg=-0.322) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0966 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 5.849 0.847 12.075 1.00 60.44 N ATOM 2 CA ASP A 1 4.446 0.500 12.268 1.00 34.24 C ATOM 3 C ASP A 1 3.771 0.203 10.933 1.00 72.50 C ATOM 4 O ASP A 1 3.477 -0.950 10.617 1.00 71.41 O ATOM 5 CB ASP A 1 3.712 1.635 12.984 1.00 34.20 C ATOM 6 CG ASP A 1 4.212 1.846 14.399 1.00 32.02 C ATOM 7 OD1 ASP A 1 3.875 1.024 15.277 1.00 44.35 O ATOM 8 OD2 ASP A 1 4.940 2.834 14.630 1.00 44.42 O ATOM 0 H1 ASP A 1 6.309 0.962 13.001 1.00 60.44 H new ATOM 0 H2 ASP A 1 6.324 0.089 11.544 1.00 60.44 H new ATOM 0 H3 ASP A 1 5.916 1.738 11.542 1.00 60.44 H new ATOM 0 HA ASP A 1 4.401 -0.398 12.885 1.00 34.24 H new ATOM 0 HB2 ASP A 1 3.835 2.558 12.417 1.00 34.20 H new ATOM 0 HB3 ASP A 1 2.645 1.415 13.008 1.00 34.20 H new ATOM 13 N CYS A 2 3.526 1.251 10.153 1.00 34.23 N ATOM 14 CA CYS A 2 2.884 1.103 8.853 1.00 12.23 C ATOM 15 C CYS A 2 3.763 1.675 7.745 1.00 72.34 C ATOM 16 O CYS A 2 4.528 2.613 7.965 1.00 43.41 O ATOM 17 CB CYS A 2 1.522 1.802 8.851 1.00 42.41 C ATOM 18 SG CYS A 2 0.175 0.809 9.568 1.00 33.25 S ATOM 0 H CYS A 2 3.763 2.212 10.399 1.00 34.23 H new ATOM 0 HA CYS A 2 2.739 0.039 8.666 1.00 12.23 H new ATOM 0 HB2 CYS A 2 1.605 2.737 9.406 1.00 42.41 H new ATOM 0 HB3 CYS A 2 1.261 2.062 7.825 1.00 42.41 H new ATOM 23 N LYS A 3 3.648 1.102 6.551 1.00 14.14 N ATOM 24 CA LYS A 3 4.429 1.553 5.407 1.00 43.33 C ATOM 25 C LYS A 3 3.633 1.412 4.113 1.00 52.40 C ATOM 26 O LYS A 3 2.788 0.525 3.988 1.00 41.31 O ATOM 27 CB LYS A 3 5.731 0.756 5.306 1.00 5.31 C ATOM 28 CG LYS A 3 6.847 1.298 6.184 1.00 52.11 C ATOM 29 CD LYS A 3 8.193 0.706 5.803 1.00 24.23 C ATOM 30 CE LYS A 3 9.210 0.868 6.924 1.00 72.32 C ATOM 31 NZ LYS A 3 9.635 2.286 7.085 1.00 62.32 N ATOM 0 H LYS A 3 3.020 0.323 6.352 1.00 14.14 H new ATOM 0 HA LYS A 3 4.665 2.607 5.554 1.00 43.33 H new ATOM 0 HB2 LYS A 3 5.535 -0.280 5.581 1.00 5.31 H new ATOM 0 HB3 LYS A 3 6.065 0.753 4.269 1.00 5.31 H new ATOM 0 HG2 LYS A 3 6.887 2.384 6.094 1.00 52.11 H new ATOM 0 HG3 LYS A 3 6.632 1.072 7.228 1.00 52.11 H new ATOM 0 HD2 LYS A 3 8.073 -0.352 5.569 1.00 24.23 H new ATOM 0 HD3 LYS A 3 8.564 1.192 4.901 1.00 24.23 H new ATOM 0 HE2 LYS A 3 8.780 0.509 7.859 1.00 72.32 H new ATOM 0 HE3 LYS A 3 10.082 0.249 6.716 1.00 72.32 H new ATOM 0 HZ1 LYS A 3 10.328 2.355 7.858 1.00 62.32 H new ATOM 0 HZ2 LYS A 3 10.068 2.621 6.201 1.00 62.32 H new ATOM 0 HZ3 LYS A 3 8.807 2.873 7.309 1.00 62.32 H new ATOM 45 N ARG A 4 3.908 2.291 3.155 1.00 23.41 N ATOM 46 CA ARG A 4 3.217 2.262 1.872 1.00 41.23 C ATOM 47 C ARG A 4 3.429 0.925 1.169 1.00 50.14 C ATOM 48 O ARG A 4 4.423 0.237 1.406 1.00 31.23 O ATOM 49 CB ARG A 4 3.709 3.403 0.978 1.00 32.15 C ATOM 50 CG ARG A 4 5.204 3.362 0.705 1.00 72.45 C ATOM 51 CD ARG A 4 5.574 4.216 -0.498 1.00 54.15 C ATOM 52 NE ARG A 4 5.813 5.608 -0.126 1.00 62.15 N ATOM 53 CZ ARG A 4 6.100 6.563 -1.004 1.00 14.43 C ATOM 54 NH1 ARG A 4 6.181 6.279 -2.296 1.00 74.02 N ATOM 55 NH2 ARG A 4 6.304 7.807 -0.588 1.00 62.24 N ATOM 0 H ARG A 4 4.604 3.031 3.243 1.00 23.41 H new ATOM 0 HA ARG A 4 2.151 2.389 2.060 1.00 41.23 H new ATOM 0 HB2 ARG A 4 3.174 3.366 0.029 1.00 32.15 H new ATOM 0 HB3 ARG A 4 3.460 4.355 1.448 1.00 32.15 H new ATOM 0 HG2 ARG A 4 5.745 3.714 1.583 1.00 72.45 H new ATOM 0 HG3 ARG A 4 5.515 2.332 0.531 1.00 72.45 H new ATOM 0 HD2 ARG A 4 6.467 3.808 -0.971 1.00 54.15 H new ATOM 0 HD3 ARG A 4 4.773 4.170 -1.236 1.00 54.15 H new ATOM 0 HE ARG A 4 5.757 5.860 0.861 1.00 62.15 H new ATOM 0 HH11 ARG A 4 6.023 5.325 -2.619 1.00 74.02 H new ATOM 0 HH12 ARG A 4 6.402 7.015 -2.967 1.00 74.02 H new ATOM 0 HH21 ARG A 4 6.240 8.029 0.405 1.00 62.24 H new ATOM 0 HH22 ARG A 4 6.524 8.540 -1.262 1.00 62.24 H new ATOM 69 N LYS A 5 2.489 0.562 0.303 1.00 70.51 N ATOM 70 CA LYS A 5 2.572 -0.693 -0.436 1.00 13.55 C ATOM 71 C LYS A 5 2.148 -0.499 -1.888 1.00 2.41 C ATOM 72 O LYS A 5 1.110 0.101 -2.167 1.00 35.22 O ATOM 73 CB LYS A 5 1.692 -1.756 0.226 1.00 72.45 C ATOM 74 CG LYS A 5 2.188 -3.175 0.010 1.00 60.51 C ATOM 75 CD LYS A 5 1.427 -4.169 0.872 1.00 30.44 C ATOM 76 CE LYS A 5 0.111 -4.575 0.226 1.00 1.04 C ATOM 77 NZ LYS A 5 0.324 -5.404 -0.993 1.00 13.35 N ATOM 0 H LYS A 5 1.660 1.119 0.095 1.00 70.51 H new ATOM 0 HA LYS A 5 3.609 -1.027 -0.421 1.00 13.55 H new ATOM 0 HB2 LYS A 5 1.639 -1.557 1.296 1.00 72.45 H new ATOM 0 HB3 LYS A 5 0.678 -1.671 -0.164 1.00 72.45 H new ATOM 0 HG2 LYS A 5 2.078 -3.444 -1.041 1.00 60.51 H new ATOM 0 HG3 LYS A 5 3.251 -3.229 0.243 1.00 60.51 H new ATOM 0 HD2 LYS A 5 2.041 -5.054 1.036 1.00 30.44 H new ATOM 0 HD3 LYS A 5 1.233 -3.730 1.850 1.00 30.44 H new ATOM 0 HE2 LYS A 5 -0.489 -5.133 0.944 1.00 1.04 H new ATOM 0 HE3 LYS A 5 -0.455 -3.682 -0.037 1.00 1.04 H new ATOM 0 HZ1 LYS A 5 -0.539 -5.947 -1.199 1.00 13.35 H new ATOM 0 HZ2 LYS A 5 0.544 -4.785 -1.799 1.00 13.35 H new ATOM 0 HZ3 LYS A 5 1.116 -6.059 -0.833 1.00 13.35 H new ATOM 91 N VAL A 6 2.958 -1.010 -2.809 1.00 52.43 N ATOM 92 CA VAL A 6 2.665 -0.894 -4.233 1.00 61.33 C ATOM 93 C VAL A 6 1.796 -2.052 -4.712 1.00 1.14 C ATOM 94 O VAL A 6 2.048 -3.211 -4.376 1.00 54.44 O ATOM 95 CB VAL A 6 3.957 -0.857 -5.070 1.00 61.11 C ATOM 96 CG1 VAL A 6 3.631 -0.733 -6.551 1.00 55.54 C ATOM 97 CG2 VAL A 6 4.852 0.286 -4.617 1.00 1.24 C ATOM 0 H VAL A 6 3.822 -1.508 -2.595 1.00 52.43 H new ATOM 0 HA VAL A 6 2.125 0.043 -4.369 1.00 61.33 H new ATOM 0 HB VAL A 6 4.495 -1.793 -4.917 1.00 61.11 H new ATOM 0 HG11 VAL A 6 4.556 -0.708 -7.126 1.00 55.54 H new ATOM 0 HG12 VAL A 6 3.031 -1.588 -6.864 1.00 55.54 H new ATOM 0 HG13 VAL A 6 3.071 0.186 -6.725 1.00 55.54 H new ATOM 0 HG21 VAL A 6 5.761 0.297 -5.219 1.00 1.24 H new ATOM 0 HG22 VAL A 6 4.324 1.232 -4.739 1.00 1.24 H new ATOM 0 HG23 VAL A 6 5.114 0.149 -3.568 1.00 1.24 H new ATOM 107 N TYR A 7 0.773 -1.732 -5.496 1.00 63.22 N ATOM 108 CA TYR A 7 -0.135 -2.745 -6.019 1.00 34.42 C ATOM 109 C TYR A 7 0.222 -3.107 -7.457 1.00 64.21 C ATOM 110 O TYR A 7 0.909 -2.364 -8.159 1.00 52.10 O ATOM 111 CB TYR A 7 -1.581 -2.249 -5.950 1.00 60.52 C ATOM 112 CG TYR A 7 -2.273 -2.581 -4.647 1.00 4.31 C ATOM 113 CD1 TYR A 7 -1.721 -2.203 -3.429 1.00 71.42 C ATOM 114 CD2 TYR A 7 -3.479 -3.271 -4.634 1.00 61.03 C ATOM 115 CE1 TYR A 7 -2.350 -2.503 -2.236 1.00 60.31 C ATOM 116 CE2 TYR A 7 -4.114 -3.575 -3.446 1.00 52.05 C ATOM 117 CZ TYR A 7 -3.546 -3.189 -2.250 1.00 14.01 C ATOM 118 OH TYR A 7 -4.177 -3.491 -1.064 1.00 45.22 O ATOM 0 H TYR A 7 0.552 -0.779 -5.783 1.00 63.22 H new ATOM 0 HA TYR A 7 -0.035 -3.639 -5.403 1.00 34.42 H new ATOM 0 HB2 TYR A 7 -1.593 -1.169 -6.093 1.00 60.52 H new ATOM 0 HB3 TYR A 7 -2.146 -2.686 -6.773 1.00 60.52 H new ATOM 0 HD1 TYR A 7 -0.784 -1.666 -3.415 1.00 71.42 H new ATOM 0 HD2 TYR A 7 -3.927 -3.575 -5.569 1.00 61.03 H new ATOM 0 HE1 TYR A 7 -1.907 -2.202 -1.298 1.00 60.31 H new ATOM 0 HE2 TYR A 7 -5.051 -4.112 -3.453 1.00 52.05 H new ATOM 0 HH TYR A 7 -5.008 -3.975 -1.250 1.00 45.22 H new ATOM 128 N PRO A 8 -0.255 -4.277 -7.908 1.00 21.20 N ATOM 129 CA PRO A 8 0.000 -4.766 -9.267 1.00 1.41 C ATOM 130 C PRO A 8 -0.734 -3.947 -10.324 1.00 32.45 C ATOM 131 O PRO A 8 -0.369 -3.963 -11.499 1.00 31.34 O ATOM 132 CB PRO A 8 -0.534 -6.199 -9.234 1.00 62.30 C ATOM 133 CG PRO A 8 -1.562 -6.197 -8.157 1.00 2.33 C ATOM 134 CD PRO A 8 -1.079 -5.214 -7.126 1.00 1.51 C ATOM 0 HA PRO A 8 1.054 -4.696 -9.535 1.00 1.41 H new ATOM 0 HB2 PRO A 8 -0.967 -6.482 -10.193 1.00 62.30 H new ATOM 0 HB3 PRO A 8 0.262 -6.913 -9.020 1.00 62.30 H new ATOM 0 HG2 PRO A 8 -2.537 -5.905 -8.548 1.00 2.33 H new ATOM 0 HG3 PRO A 8 -1.677 -7.191 -7.725 1.00 2.33 H new ATOM 0 HD2 PRO A 8 -1.909 -4.706 -6.635 1.00 1.51 H new ATOM 0 HD3 PRO A 8 -0.498 -5.704 -6.344 1.00 1.51 H new ATOM 142 N ASN A 9 -1.770 -3.232 -9.898 1.00 31.25 N ATOM 143 CA ASN A 9 -2.556 -2.407 -10.808 1.00 32.40 C ATOM 144 C ASN A 9 -1.735 -1.227 -11.319 1.00 32.33 C ATOM 145 O ASN A 9 -2.062 -0.626 -12.341 1.00 5.13 O ATOM 146 CB ASN A 9 -3.819 -1.902 -10.110 1.00 12.43 C ATOM 147 CG ASN A 9 -4.949 -1.630 -11.084 1.00 30.21 C ATOM 148 OD1 ASN A 9 -5.064 -0.532 -11.628 1.00 11.21 O ATOM 149 ND2 ASN A 9 -5.791 -2.633 -11.308 1.00 2.35 N ATOM 0 H ASN A 9 -2.085 -3.207 -8.928 1.00 31.25 H new ATOM 0 HA ASN A 9 -2.843 -3.022 -11.661 1.00 32.40 H new ATOM 0 HB2 ASN A 9 -4.145 -2.640 -9.377 1.00 12.43 H new ATOM 0 HB3 ASN A 9 -3.587 -0.989 -9.562 1.00 12.43 H new ATOM 0 HD21 ASN A 9 -6.571 -2.509 -11.953 1.00 2.35 H new ATOM 0 HD22 ASN A 9 -5.657 -3.527 -10.835 1.00 2.35 H new ATOM 156 N GLY A 10 -0.667 -0.900 -10.597 1.00 64.22 N ATOM 157 CA GLY A 10 0.185 0.206 -10.992 1.00 71.13 C ATOM 158 C GLY A 10 0.000 1.424 -10.108 1.00 23.40 C ATOM 159 O GLY A 10 0.564 2.485 -10.375 1.00 71.41 O ATOM 0 H GLY A 10 -0.377 -1.382 -9.746 1.00 64.22 H new ATOM 0 HA2 GLY A 10 1.227 -0.111 -10.955 1.00 71.13 H new ATOM 0 HA3 GLY A 10 -0.030 0.475 -12.026 1.00 71.13 H new ATOM 163 N SER A 11 -0.792 1.272 -9.052 1.00 73.54 N ATOM 164 CA SER A 11 -1.054 2.369 -8.128 1.00 61.21 C ATOM 165 C SER A 11 -0.508 2.052 -6.739 1.00 14.20 C ATOM 166 O SER A 11 -0.124 0.917 -6.455 1.00 41.04 O ATOM 167 CB SER A 11 -2.556 2.649 -8.047 1.00 61.41 C ATOM 168 OG SER A 11 -2.816 3.832 -7.311 1.00 65.23 O ATOM 0 H SER A 11 -1.264 0.399 -8.815 1.00 73.54 H new ATOM 0 HA SER A 11 -0.546 3.257 -8.505 1.00 61.21 H new ATOM 0 HB2 SER A 11 -2.966 2.745 -9.052 1.00 61.41 H new ATOM 0 HB3 SER A 11 -3.061 1.806 -7.576 1.00 61.41 H new ATOM 0 HG SER A 11 -3.783 3.989 -7.275 1.00 65.23 H new ATOM 174 N ILE A 12 -0.479 3.063 -5.877 1.00 64.34 N ATOM 175 CA ILE A 12 0.019 2.892 -4.518 1.00 74.40 C ATOM 176 C ILE A 12 -1.118 2.967 -3.504 1.00 12.41 C ATOM 177 O ILE A 12 -2.050 3.757 -3.658 1.00 23.45 O ATOM 178 CB ILE A 12 1.075 3.955 -4.167 1.00 4.24 C ATOM 179 CG1 ILE A 12 2.232 3.907 -5.168 1.00 74.40 C ATOM 180 CG2 ILE A 12 1.586 3.748 -2.749 1.00 54.10 C ATOM 181 CD1 ILE A 12 3.130 5.123 -5.114 1.00 33.42 C ATOM 0 H ILE A 12 -0.794 4.008 -6.096 1.00 64.34 H new ATOM 0 HA ILE A 12 0.480 1.906 -4.472 1.00 74.40 H new ATOM 0 HB ILE A 12 0.610 4.939 -4.224 1.00 4.24 H new ATOM 0 HG12 ILE A 12 2.830 3.016 -4.977 1.00 74.40 H new ATOM 0 HG13 ILE A 12 1.826 3.810 -6.175 1.00 74.40 H new ATOM 0 HG21 ILE A 12 2.332 4.508 -2.517 1.00 54.10 H new ATOM 0 HG22 ILE A 12 0.756 3.828 -2.048 1.00 54.10 H new ATOM 0 HG23 ILE A 12 2.037 2.759 -2.666 1.00 54.10 H new ATOM 0 HD11 ILE A 12 3.927 5.020 -5.850 1.00 33.42 H new ATOM 0 HD12 ILE A 12 2.546 6.017 -5.334 1.00 33.42 H new ATOM 0 HD13 ILE A 12 3.565 5.210 -4.118 1.00 33.42 H new ATOM 193 N SER A 13 -1.033 2.141 -2.466 1.00 41.20 N ATOM 194 CA SER A 13 -2.056 2.112 -1.426 1.00 62.12 C ATOM 195 C SER A 13 -2.011 3.383 -0.584 1.00 2.20 C ATOM 196 O SER A 13 -1.006 4.096 -0.571 1.00 35.04 O ATOM 197 CB SER A 13 -1.868 0.886 -0.530 1.00 43.32 C ATOM 198 OG SER A 13 -0.743 1.043 0.319 1.00 52.32 O ATOM 0 H SER A 13 -0.267 1.483 -2.322 1.00 41.20 H new ATOM 0 HA SER A 13 -3.030 2.053 -1.911 1.00 62.12 H new ATOM 0 HB2 SER A 13 -2.763 0.731 0.072 1.00 43.32 H new ATOM 0 HB3 SER A 13 -1.741 -0.003 -1.147 1.00 43.32 H new ATOM 0 HG SER A 13 -0.645 0.247 0.883 1.00 52.32 H new ATOM 204 N ASP A 14 -3.105 3.660 0.116 1.00 41.35 N ATOM 205 CA ASP A 14 -3.192 4.845 0.962 1.00 41.15 C ATOM 206 C ASP A 14 -3.174 4.462 2.439 1.00 65.25 C ATOM 207 O ASP A 14 -2.489 5.090 3.246 1.00 53.21 O ATOM 208 CB ASP A 14 -4.462 5.635 0.643 1.00 62.23 C ATOM 209 CG ASP A 14 -4.348 6.417 -0.651 1.00 64.54 C ATOM 210 OD1 ASP A 14 -3.367 6.198 -1.393 1.00 71.11 O ATOM 211 OD2 ASP A 14 -5.240 7.246 -0.924 1.00 14.14 O ATOM 0 H ASP A 14 -3.944 3.080 0.115 1.00 41.35 H new ATOM 0 HA ASP A 14 -2.323 5.471 0.757 1.00 41.15 H new ATOM 0 HB2 ASP A 14 -5.306 4.949 0.576 1.00 62.23 H new ATOM 0 HB3 ASP A 14 -4.674 6.322 1.462 1.00 62.23 H new ATOM 216 N TYR A 15 -3.931 3.427 2.783 1.00 34.44 N ATOM 217 CA TYR A 15 -4.005 2.961 4.164 1.00 74.13 C ATOM 218 C TYR A 15 -3.214 1.669 4.347 1.00 42.44 C ATOM 219 O TYR A 15 -2.820 1.026 3.373 1.00 65.21 O ATOM 220 CB TYR A 15 -5.463 2.740 4.572 1.00 61.15 C ATOM 221 CG TYR A 15 -6.163 4.002 5.022 1.00 35.53 C ATOM 222 CD1 TYR A 15 -6.354 5.064 4.147 1.00 53.41 C ATOM 223 CD2 TYR A 15 -6.634 4.132 6.323 1.00 51.24 C ATOM 224 CE1 TYR A 15 -6.994 6.219 4.555 1.00 62.14 C ATOM 225 CE2 TYR A 15 -7.276 5.283 6.738 1.00 21.13 C ATOM 226 CZ TYR A 15 -7.453 6.323 5.851 1.00 40.22 C ATOM 227 OH TYR A 15 -8.089 7.472 6.261 1.00 13.14 O ATOM 0 H TYR A 15 -4.502 2.895 2.126 1.00 34.44 H new ATOM 0 HA TYR A 15 -3.567 3.728 4.803 1.00 74.13 H new ATOM 0 HB2 TYR A 15 -6.007 2.314 3.729 1.00 61.15 H new ATOM 0 HB3 TYR A 15 -5.499 2.007 5.378 1.00 61.15 H new ATOM 0 HD1 TYR A 15 -5.996 4.986 3.131 1.00 53.41 H new ATOM 0 HD2 TYR A 15 -6.496 3.320 7.021 1.00 51.24 H new ATOM 0 HE1 TYR A 15 -7.134 7.036 3.862 1.00 62.14 H new ATOM 0 HE2 TYR A 15 -7.637 5.367 7.752 1.00 21.13 H new ATOM 0 HH TYR A 15 -8.351 7.383 7.201 1.00 13.14 H new ATOM 237 N CYS A 16 -2.984 1.297 5.601 1.00 1.12 N ATOM 238 CA CYS A 16 -2.240 0.084 5.914 1.00 61.42 C ATOM 239 C CYS A 16 -3.132 -0.936 6.616 1.00 32.54 C ATOM 240 O CYS A 16 -4.117 -0.574 7.258 1.00 34.31 O ATOM 241 CB CYS A 16 -1.033 0.414 6.795 1.00 23.12 C ATOM 242 SG CYS A 16 -1.468 1.108 8.422 1.00 11.04 S ATOM 0 H CYS A 16 -3.303 1.819 6.418 1.00 1.12 H new ATOM 0 HA CYS A 16 -1.890 -0.349 4.977 1.00 61.42 H new ATOM 0 HB2 CYS A 16 -0.446 -0.493 6.944 1.00 23.12 H new ATOM 0 HB3 CYS A 16 -0.395 1.124 6.268 1.00 23.12 H new ATOM 247 N GLU A 17 -2.778 -2.211 6.489 1.00 63.13 N ATOM 248 CA GLU A 17 -3.547 -3.282 7.111 1.00 72.52 C ATOM 249 C GLU A 17 -2.623 -4.348 7.695 1.00 1.25 C ATOM 250 O GLU A 17 -1.579 -4.661 7.122 1.00 70.10 O ATOM 251 CB GLU A 17 -4.495 -3.918 6.092 1.00 51.33 C ATOM 252 CG GLU A 17 -5.417 -4.967 6.689 1.00 31.25 C ATOM 253 CD GLU A 17 -6.136 -5.783 5.632 1.00 3.25 C ATOM 254 OE1 GLU A 17 -6.736 -5.176 4.721 1.00 41.02 O ATOM 255 OE2 GLU A 17 -6.098 -7.029 5.717 1.00 1.40 O ATOM 0 H GLU A 17 -1.964 -2.527 5.961 1.00 63.13 H new ATOM 0 HA GLU A 17 -4.133 -2.849 7.922 1.00 72.52 H new ATOM 0 HB2 GLU A 17 -5.099 -3.135 5.633 1.00 51.33 H new ATOM 0 HB3 GLU A 17 -3.906 -4.375 5.297 1.00 51.33 H new ATOM 0 HG2 GLU A 17 -4.837 -5.635 7.326 1.00 31.25 H new ATOM 0 HG3 GLU A 17 -6.153 -4.478 7.327 1.00 31.25 H new ATOM 262 N TYR A 18 -3.014 -4.899 8.838 1.00 32.50 N ATOM 263 CA TYR A 18 -2.220 -5.927 9.502 1.00 34.12 C ATOM 264 C TYR A 18 -2.658 -7.321 9.064 1.00 42.15 C ATOM 265 O TYR A 18 -1.923 -8.024 8.373 1.00 4.31 O ATOM 266 CB TYR A 18 -2.346 -5.795 11.021 1.00 64.31 C ATOM 267 CG TYR A 18 -1.439 -6.732 11.787 1.00 61.14 C ATOM 268 CD1 TYR A 18 -0.067 -6.519 11.832 1.00 72.13 C ATOM 269 CD2 TYR A 18 -1.955 -7.831 12.463 1.00 4.11 C ATOM 270 CE1 TYR A 18 0.765 -7.373 12.530 1.00 22.22 C ATOM 271 CE2 TYR A 18 -1.130 -8.689 13.165 1.00 41.21 C ATOM 272 CZ TYR A 18 0.229 -8.456 13.195 1.00 40.10 C ATOM 273 OH TYR A 18 1.054 -9.309 13.891 1.00 50.20 O ATOM 0 H TYR A 18 -3.876 -4.652 9.325 1.00 32.50 H new ATOM 0 HA TYR A 18 -1.178 -5.787 9.216 1.00 34.12 H new ATOM 0 HB2 TYR A 18 -2.120 -4.768 11.308 1.00 64.31 H new ATOM 0 HB3 TYR A 18 -3.380 -5.986 11.310 1.00 64.31 H new ATOM 0 HD1 TYR A 18 0.356 -5.672 11.313 1.00 72.13 H new ATOM 0 HD2 TYR A 18 -3.018 -8.018 12.439 1.00 4.11 H new ATOM 0 HE1 TYR A 18 1.830 -7.193 12.555 1.00 22.22 H new ATOM 0 HE2 TYR A 18 -1.547 -9.537 13.687 1.00 41.21 H new ATOM 0 HH TYR A 18 0.518 -10.019 14.303 1.00 50.20 H new TER 283 TYR A 18