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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -133:sc= -0.115 (180deg=-1.22) USER MOD Single : A 5 LYS NZ :NH3+ -157:sc= -0.0965 (180deg=-0.47) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.234 K(o=-0.23,f=-1.4) USER MOD Single : A 11 SER OG : rot 180:sc= 0 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 2.538 2.305 11.759 1.00 64.42 N ATOM 2 CA ASP A 1 2.935 1.050 11.130 1.00 13.24 C ATOM 3 C ASP A 1 2.123 0.798 9.863 1.00 22.20 C ATOM 4 O ASP A 1 1.048 0.198 9.911 1.00 52.40 O ATOM 5 CB ASP A 1 2.754 -0.114 12.106 1.00 5.32 C ATOM 6 CG ASP A 1 3.624 -1.304 11.753 1.00 32.13 C ATOM 7 OD1 ASP A 1 4.372 -1.219 10.757 1.00 12.41 O ATOM 8 OD2 ASP A 1 3.555 -2.323 12.473 1.00 12.25 O ATOM 0 H1 ASP A 1 3.103 2.456 12.619 1.00 64.42 H new ATOM 0 H2 ASP A 1 2.698 3.091 11.097 1.00 64.42 H new ATOM 0 H3 ASP A 1 1.530 2.264 12.010 1.00 64.42 H new ATOM 0 HA ASP A 1 3.988 1.125 10.858 1.00 13.24 H new ATOM 0 HB2 ASP A 1 2.993 0.221 13.115 1.00 5.32 H new ATOM 0 HB3 ASP A 1 1.708 -0.421 12.112 1.00 5.32 H new ATOM 13 N CYS A 2 2.644 1.258 8.731 1.00 44.04 N ATOM 14 CA CYS A 2 1.969 1.084 7.450 1.00 1.54 C ATOM 15 C CYS A 2 2.945 0.602 6.382 1.00 63.43 C ATOM 16 O CYS A 2 4.112 0.991 6.369 1.00 2.52 O ATOM 17 CB CYS A 2 1.320 2.397 7.010 1.00 42.41 C ATOM 18 SG CYS A 2 0.135 3.083 8.212 1.00 40.03 S ATOM 0 H CYS A 2 3.533 1.755 8.674 1.00 44.04 H new ATOM 0 HA CYS A 2 1.194 0.328 7.575 1.00 1.54 H new ATOM 0 HB2 CYS A 2 2.103 3.133 6.828 1.00 42.41 H new ATOM 0 HB3 CYS A 2 0.807 2.236 6.062 1.00 42.41 H new ATOM 23 N LYS A 3 2.459 -0.250 5.485 1.00 34.53 N ATOM 24 CA LYS A 3 3.285 -0.786 4.411 1.00 51.50 C ATOM 25 C LYS A 3 2.812 -0.275 3.054 1.00 61.03 C ATOM 26 O LYS A 3 1.652 -0.452 2.684 1.00 14.20 O ATOM 27 CB LYS A 3 3.255 -2.316 4.431 1.00 50.34 C ATOM 28 CG LYS A 3 4.457 -2.957 3.758 1.00 72.32 C ATOM 29 CD LYS A 3 5.720 -2.774 4.583 1.00 72.15 C ATOM 30 CE LYS A 3 5.893 -3.897 5.594 1.00 73.14 C ATOM 31 NZ LYS A 3 5.188 -3.606 6.872 1.00 10.04 N ATOM 0 H LYS A 3 1.495 -0.584 5.481 1.00 34.53 H new ATOM 0 HA LYS A 3 4.309 -0.447 4.570 1.00 51.50 H new ATOM 0 HB2 LYS A 3 3.204 -2.657 5.465 1.00 50.34 H new ATOM 0 HB3 LYS A 3 2.346 -2.660 3.937 1.00 50.34 H new ATOM 0 HG2 LYS A 3 4.269 -4.020 3.610 1.00 72.32 H new ATOM 0 HG3 LYS A 3 4.599 -2.518 2.770 1.00 72.32 H new ATOM 0 HD2 LYS A 3 6.586 -2.742 3.922 1.00 72.15 H new ATOM 0 HD3 LYS A 3 5.680 -1.817 5.104 1.00 72.15 H new ATOM 0 HE2 LYS A 3 5.512 -4.827 5.172 1.00 73.14 H new ATOM 0 HE3 LYS A 3 6.954 -4.048 5.791 1.00 73.14 H new ATOM 0 HZ1 LYS A 3 5.823 -3.804 7.672 1.00 10.04 H new ATOM 0 HZ2 LYS A 3 4.906 -2.605 6.893 1.00 10.04 H new ATOM 0 HZ3 LYS A 3 4.341 -4.206 6.946 1.00 10.04 H new ATOM 45 N ARG A 4 3.719 0.358 2.316 1.00 54.14 N ATOM 46 CA ARG A 4 3.394 0.894 1.000 1.00 71.10 C ATOM 47 C ARG A 4 3.609 -0.158 -0.084 1.00 0.12 C ATOM 48 O ARG A 4 4.734 -0.382 -0.532 1.00 71.55 O ATOM 49 CB ARG A 4 4.247 2.129 0.703 1.00 14.45 C ATOM 50 CG ARG A 4 3.870 3.343 1.537 1.00 61.20 C ATOM 51 CD ARG A 4 4.499 4.614 0.986 1.00 61.23 C ATOM 52 NE ARG A 4 5.951 4.614 1.133 1.00 44.11 N ATOM 53 CZ ARG A 4 6.572 4.737 2.302 1.00 63.04 C ATOM 54 NH1 ARG A 4 5.870 4.869 3.418 1.00 53.42 N ATOM 55 NH2 ARG A 4 7.898 4.728 2.354 1.00 11.13 N ATOM 0 H ARG A 4 4.684 0.512 2.608 1.00 54.14 H new ATOM 0 HA ARG A 4 2.342 1.179 1.002 1.00 71.10 H new ATOM 0 HB2 ARG A 4 5.295 1.888 0.880 1.00 14.45 H new ATOM 0 HB3 ARG A 4 4.152 2.380 -0.353 1.00 14.45 H new ATOM 0 HG2 ARG A 4 2.785 3.451 1.555 1.00 61.20 H new ATOM 0 HG3 ARG A 4 4.193 3.193 2.567 1.00 61.20 H new ATOM 0 HD2 ARG A 4 4.241 4.718 -0.068 1.00 61.23 H new ATOM 0 HD3 ARG A 4 4.082 5.478 1.503 1.00 61.23 H new ATOM 0 HE ARG A 4 6.521 4.514 0.293 1.00 44.11 H new ATOM 0 HH11 ARG A 4 4.851 4.876 3.381 1.00 53.42 H new ATOM 0 HH12 ARG A 4 6.349 4.963 4.314 1.00 53.42 H new ATOM 0 HH21 ARG A 4 8.441 4.627 1.497 1.00 11.13 H new ATOM 0 HH22 ARG A 4 8.374 4.822 3.251 1.00 11.13 H new ATOM 69 N LYS A 5 2.524 -0.801 -0.501 1.00 50.41 N ATOM 70 CA LYS A 5 2.593 -1.829 -1.533 1.00 73.22 C ATOM 71 C LYS A 5 2.287 -1.242 -2.908 1.00 12.14 C ATOM 72 O LYS A 5 1.277 -0.562 -3.092 1.00 64.24 O ATOM 73 CB LYS A 5 1.610 -2.961 -1.221 1.00 41.31 C ATOM 74 CG LYS A 5 2.014 -4.298 -1.816 1.00 23.24 C ATOM 75 CD LYS A 5 3.214 -4.889 -1.095 1.00 22.43 C ATOM 76 CE LYS A 5 3.219 -6.409 -1.174 1.00 41.55 C ATOM 77 NZ LYS A 5 2.097 -7.008 -0.400 1.00 63.24 N ATOM 0 H LYS A 5 1.586 -0.628 -0.140 1.00 50.41 H new ATOM 0 HA LYS A 5 3.607 -2.228 -1.545 1.00 73.22 H new ATOM 0 HB2 LYS A 5 1.521 -3.066 -0.140 1.00 41.31 H new ATOM 0 HB3 LYS A 5 0.624 -2.689 -1.597 1.00 41.31 H new ATOM 0 HG2 LYS A 5 1.175 -4.992 -1.758 1.00 23.24 H new ATOM 0 HG3 LYS A 5 2.249 -4.171 -2.873 1.00 23.24 H new ATOM 0 HD2 LYS A 5 4.132 -4.498 -1.533 1.00 22.43 H new ATOM 0 HD3 LYS A 5 3.202 -4.578 -0.050 1.00 22.43 H new ATOM 0 HE2 LYS A 5 3.147 -6.719 -2.217 1.00 41.55 H new ATOM 0 HE3 LYS A 5 4.167 -6.789 -0.793 1.00 41.55 H new ATOM 0 HZ1 LYS A 5 2.334 -7.988 -0.147 1.00 63.24 H new ATOM 0 HZ2 LYS A 5 1.939 -6.455 0.467 1.00 63.24 H new ATOM 0 HZ3 LYS A 5 1.233 -6.999 -0.978 1.00 63.24 H new ATOM 91 N VAL A 6 3.165 -1.509 -3.869 1.00 22.41 N ATOM 92 CA VAL A 6 2.987 -1.010 -5.228 1.00 1.34 C ATOM 93 C VAL A 6 2.213 -2.007 -6.083 1.00 63.12 C ATOM 94 O VAL A 6 2.554 -3.189 -6.137 1.00 50.10 O ATOM 95 CB VAL A 6 4.342 -0.716 -5.899 1.00 23.12 C ATOM 96 CG1 VAL A 6 4.134 -0.125 -7.284 1.00 53.55 C ATOM 97 CG2 VAL A 6 5.176 0.215 -5.031 1.00 54.34 C ATOM 0 H VAL A 6 4.007 -2.068 -3.732 1.00 22.41 H new ATOM 0 HA VAL A 6 2.418 -0.083 -5.153 1.00 1.34 H new ATOM 0 HB VAL A 6 4.885 -1.655 -6.009 1.00 23.12 H new ATOM 0 HG11 VAL A 6 5.102 0.076 -7.743 1.00 53.55 H new ATOM 0 HG12 VAL A 6 3.580 -0.832 -7.902 1.00 53.55 H new ATOM 0 HG13 VAL A 6 3.571 0.805 -7.202 1.00 53.55 H new ATOM 0 HG21 VAL A 6 6.130 0.412 -5.521 1.00 54.34 H new ATOM 0 HG22 VAL A 6 4.642 1.154 -4.887 1.00 54.34 H new ATOM 0 HG23 VAL A 6 5.355 -0.253 -4.063 1.00 54.34 H new ATOM 107 N TYR A 7 1.173 -1.522 -6.750 1.00 32.11 N ATOM 108 CA TYR A 7 0.348 -2.371 -7.602 1.00 25.11 C ATOM 109 C TYR A 7 0.756 -2.233 -9.065 1.00 44.23 C ATOM 110 O TYR A 7 1.399 -1.264 -9.470 1.00 32.25 O ATOM 111 CB TYR A 7 -1.129 -2.014 -7.437 1.00 74.05 C ATOM 112 CG TYR A 7 -1.810 -2.756 -6.310 1.00 2.11 C ATOM 113 CD1 TYR A 7 -1.754 -4.143 -6.231 1.00 54.42 C ATOM 114 CD2 TYR A 7 -2.510 -2.071 -5.323 1.00 73.33 C ATOM 115 CE1 TYR A 7 -2.375 -4.825 -5.203 1.00 2.20 C ATOM 116 CE2 TYR A 7 -3.133 -2.746 -4.291 1.00 63.43 C ATOM 117 CZ TYR A 7 -3.062 -4.123 -4.235 1.00 41.41 C ATOM 118 OH TYR A 7 -3.682 -4.797 -3.209 1.00 22.55 O ATOM 0 H TYR A 7 0.880 -0.545 -6.718 1.00 32.11 H new ATOM 0 HA TYR A 7 0.500 -3.406 -7.297 1.00 25.11 H new ATOM 0 HB2 TYR A 7 -1.217 -0.942 -7.260 1.00 74.05 H new ATOM 0 HB3 TYR A 7 -1.652 -2.227 -8.369 1.00 74.05 H new ATOM 0 HD1 TYR A 7 -1.216 -4.696 -6.986 1.00 54.42 H new ATOM 0 HD2 TYR A 7 -2.568 -0.993 -5.364 1.00 73.33 H new ATOM 0 HE1 TYR A 7 -2.323 -5.903 -5.157 1.00 2.20 H new ATOM 0 HE2 TYR A 7 -3.673 -2.199 -3.532 1.00 63.43 H new ATOM 0 HH TYR A 7 -4.120 -4.154 -2.613 1.00 22.55 H new ATOM 128 N PRO A 8 0.374 -3.227 -9.882 1.00 32.33 N ATOM 129 CA PRO A 8 0.687 -3.241 -11.314 1.00 13.53 C ATOM 130 C PRO A 8 -0.086 -2.178 -12.087 1.00 13.45 C ATOM 131 O PRO A 8 0.296 -1.801 -13.194 1.00 4.13 O ATOM 132 CB PRO A 8 0.258 -4.641 -11.757 1.00 22.52 C ATOM 133 CG PRO A 8 -0.786 -5.047 -10.775 1.00 1.41 C ATOM 134 CD PRO A 8 -0.394 -4.413 -9.469 1.00 62.32 C ATOM 0 HA PRO A 8 1.738 -3.022 -11.503 1.00 13.53 H new ATOM 0 HB2 PRO A 8 -0.137 -4.631 -12.773 1.00 22.52 H new ATOM 0 HB3 PRO A 8 1.100 -5.334 -11.749 1.00 22.52 H new ATOM 0 HG2 PRO A 8 -1.773 -4.709 -11.092 1.00 1.41 H new ATOM 0 HG3 PRO A 8 -0.835 -6.132 -10.683 1.00 1.41 H new ATOM 0 HD2 PRO A 8 -1.267 -4.140 -8.877 1.00 62.32 H new ATOM 0 HD3 PRO A 8 0.206 -5.088 -8.859 1.00 62.32 H new ATOM 142 N ASN A 9 -1.174 -1.696 -11.494 1.00 71.33 N ATOM 143 CA ASN A 9 -2.002 -0.676 -12.128 1.00 5.33 C ATOM 144 C ASN A 9 -1.263 0.658 -12.194 1.00 35.01 C ATOM 145 O ASN A 9 -1.612 1.534 -12.984 1.00 35.21 O ATOM 146 CB ASN A 9 -3.316 -0.507 -11.363 1.00 3.51 C ATOM 147 CG ASN A 9 -3.987 -1.835 -11.066 1.00 5.51 C ATOM 148 OD1 ASN A 9 -3.675 -2.852 -11.685 1.00 22.23 O ATOM 149 ND2 ASN A 9 -4.912 -1.829 -10.115 1.00 14.34 N ATOM 0 H ASN A 9 -1.503 -1.995 -10.576 1.00 71.33 H new ATOM 0 HA ASN A 9 -2.222 -1.001 -13.145 1.00 5.33 H new ATOM 0 HB2 ASN A 9 -3.123 0.017 -10.427 1.00 3.51 H new ATOM 0 HB3 ASN A 9 -3.994 0.118 -11.944 1.00 3.51 H new ATOM 0 HD21 ASN A 9 -5.398 -2.692 -9.870 1.00 14.34 H new ATOM 0 HD22 ASN A 9 -5.138 -0.961 -9.628 1.00 14.34 H new ATOM 156 N GLY A 10 -0.239 0.804 -11.358 1.00 52.10 N ATOM 157 CA GLY A 10 0.532 2.034 -11.338 1.00 71.40 C ATOM 158 C GLY A 10 0.234 2.884 -10.120 1.00 12.53 C ATOM 159 O GLY A 10 0.720 4.010 -10.006 1.00 53.33 O ATOM 0 H GLY A 10 0.070 0.093 -10.695 1.00 52.10 H new ATOM 0 HA2 GLY A 10 1.595 1.793 -11.358 1.00 71.40 H new ATOM 0 HA3 GLY A 10 0.318 2.608 -12.239 1.00 71.40 H new ATOM 163 N SER A 11 -0.568 2.348 -9.206 1.00 1.00 N ATOM 164 CA SER A 11 -0.934 3.068 -7.992 1.00 33.54 C ATOM 165 C SER A 11 -0.391 2.359 -6.755 1.00 1.20 C ATOM 166 O SER A 11 0.083 1.226 -6.833 1.00 61.11 O ATOM 167 CB SER A 11 -2.455 3.200 -7.892 1.00 11.33 C ATOM 168 OG SER A 11 -2.819 4.210 -6.966 1.00 43.34 O ATOM 0 H SER A 11 -0.977 1.417 -9.283 1.00 1.00 H new ATOM 0 HA SER A 11 -0.492 4.063 -8.042 1.00 33.54 H new ATOM 0 HB2 SER A 11 -2.868 3.435 -8.873 1.00 11.33 H new ATOM 0 HB3 SER A 11 -2.887 2.247 -7.585 1.00 11.33 H new ATOM 0 HG SER A 11 -3.796 4.276 -6.921 1.00 43.34 H new ATOM 174 N ILE A 12 -0.465 3.035 -5.613 1.00 0.33 N ATOM 175 CA ILE A 12 0.017 2.471 -4.359 1.00 23.33 C ATOM 176 C ILE A 12 -1.134 2.217 -3.391 1.00 3.31 C ATOM 177 O ILE A 12 -2.142 2.924 -3.411 1.00 43.21 O ATOM 178 CB ILE A 12 1.046 3.397 -3.684 1.00 62.52 C ATOM 179 CG1 ILE A 12 2.116 3.826 -4.690 1.00 23.34 C ATOM 180 CG2 ILE A 12 1.683 2.700 -2.491 1.00 3.43 C ATOM 181 CD1 ILE A 12 1.774 5.100 -5.430 1.00 33.20 C ATOM 0 H ILE A 12 -0.854 3.974 -5.531 1.00 0.33 H new ATOM 0 HA ILE A 12 0.498 1.524 -4.604 1.00 23.33 H new ATOM 0 HB ILE A 12 0.531 4.289 -3.327 1.00 62.52 H new ATOM 0 HG12 ILE A 12 3.062 3.963 -4.166 1.00 23.34 H new ATOM 0 HG13 ILE A 12 2.265 3.024 -5.413 1.00 23.34 H new ATOM 0 HG21 ILE A 12 2.408 3.367 -2.024 1.00 3.43 H new ATOM 0 HG22 ILE A 12 0.911 2.440 -1.767 1.00 3.43 H new ATOM 0 HG23 ILE A 12 2.187 1.793 -2.826 1.00 3.43 H new ATOM 0 HD11 ILE A 12 2.577 5.343 -6.126 1.00 33.20 H new ATOM 0 HD12 ILE A 12 0.845 4.962 -5.982 1.00 33.20 H new ATOM 0 HD13 ILE A 12 1.654 5.915 -4.716 1.00 33.20 H new ATOM 193 N SER A 13 -0.975 1.206 -2.544 1.00 52.21 N ATOM 194 CA SER A 13 -2.002 0.858 -1.569 1.00 33.14 C ATOM 195 C SER A 13 -1.746 1.556 -0.237 1.00 22.01 C ATOM 196 O SER A 13 -0.599 1.717 0.181 1.00 71.10 O ATOM 197 CB SER A 13 -2.048 -0.658 -1.363 1.00 51.24 C ATOM 198 OG SER A 13 -3.182 -1.035 -0.603 1.00 64.43 O ATOM 0 H SER A 13 -0.145 0.613 -2.513 1.00 52.21 H new ATOM 0 HA SER A 13 -2.964 1.194 -1.956 1.00 33.14 H new ATOM 0 HB2 SER A 13 -2.072 -1.159 -2.331 1.00 51.24 H new ATOM 0 HB3 SER A 13 -1.141 -0.987 -0.856 1.00 51.24 H new ATOM 0 HG SER A 13 -3.189 -2.008 -0.487 1.00 64.43 H new ATOM 204 N ASP A 14 -2.821 1.967 0.425 1.00 52.23 N ATOM 205 CA ASP A 14 -2.715 2.647 1.711 1.00 52.04 C ATOM 206 C ASP A 14 -3.314 1.796 2.826 1.00 3.24 C ATOM 207 O ASP A 14 -4.308 2.176 3.445 1.00 14.41 O ATOM 208 CB ASP A 14 -3.417 4.004 1.654 1.00 52.31 C ATOM 209 CG ASP A 14 -2.965 4.842 0.474 1.00 61.21 C ATOM 210 OD1 ASP A 14 -1.762 4.799 0.144 1.00 63.14 O ATOM 211 OD2 ASP A 14 -3.814 5.540 -0.118 1.00 54.14 O ATOM 0 H ASP A 14 -3.777 1.841 0.092 1.00 52.23 H new ATOM 0 HA ASP A 14 -1.658 2.803 1.926 1.00 52.04 H new ATOM 0 HB2 ASP A 14 -4.494 3.850 1.595 1.00 52.31 H new ATOM 0 HB3 ASP A 14 -3.223 4.549 2.578 1.00 52.31 H new ATOM 216 N TYR A 15 -2.702 0.644 3.078 1.00 33.12 N ATOM 217 CA TYR A 15 -3.176 -0.262 4.117 1.00 13.33 C ATOM 218 C TYR A 15 -2.341 -0.121 5.386 1.00 14.15 C ATOM 219 O TYR A 15 -1.112 -0.071 5.333 1.00 70.35 O ATOM 220 CB TYR A 15 -3.132 -1.708 3.621 1.00 24.44 C ATOM 221 CG TYR A 15 -3.740 -2.700 4.587 1.00 2.34 C ATOM 222 CD1 TYR A 15 -4.939 -2.423 5.233 1.00 21.43 C ATOM 223 CD2 TYR A 15 -3.116 -3.912 4.855 1.00 54.35 C ATOM 224 CE1 TYR A 15 -5.498 -3.325 6.117 1.00 73.31 C ATOM 225 CE2 TYR A 15 -3.669 -4.821 5.736 1.00 11.22 C ATOM 226 CZ TYR A 15 -4.859 -4.522 6.366 1.00 61.31 C ATOM 227 OH TYR A 15 -5.414 -5.425 7.244 1.00 2.53 O ATOM 0 H TYR A 15 -1.877 0.316 2.577 1.00 33.12 H new ATOM 0 HA TYR A 15 -4.207 0.003 4.352 1.00 13.33 H new ATOM 0 HB2 TYR A 15 -3.658 -1.772 2.669 1.00 24.44 H new ATOM 0 HB3 TYR A 15 -2.095 -1.987 3.432 1.00 24.44 H new ATOM 0 HD1 TYR A 15 -5.442 -1.487 5.041 1.00 21.43 H new ATOM 0 HD2 TYR A 15 -2.182 -4.148 4.366 1.00 54.35 H new ATOM 0 HE1 TYR A 15 -6.430 -3.094 6.611 1.00 73.31 H new ATOM 0 HE2 TYR A 15 -3.173 -5.760 5.930 1.00 11.22 H new ATOM 0 HH TYR A 15 -4.839 -6.217 7.306 1.00 2.53 H new ATOM 237 N CYS A 16 -3.019 -0.058 6.528 1.00 31.23 N ATOM 238 CA CYS A 16 -2.342 0.077 7.812 1.00 40.11 C ATOM 239 C CYS A 16 -2.875 -0.940 8.818 1.00 40.03 C ATOM 240 O CYS A 16 -4.064 -1.258 8.823 1.00 52.55 O ATOM 241 CB CYS A 16 -2.521 1.495 8.360 1.00 33.51 C ATOM 242 SG CYS A 16 -1.712 2.786 7.362 1.00 21.41 S ATOM 0 H CYS A 16 -4.036 -0.098 6.590 1.00 31.23 H new ATOM 0 HA CYS A 16 -1.280 -0.114 7.657 1.00 40.11 H new ATOM 0 HB2 CYS A 16 -3.586 1.716 8.425 1.00 33.51 H new ATOM 0 HB3 CYS A 16 -2.125 1.534 9.375 1.00 33.51 H new ATOM 247 N GLU A 17 -1.986 -1.447 9.667 1.00 42.34 N ATOM 248 CA GLU A 17 -2.368 -2.428 10.675 1.00 2.24 C ATOM 249 C GLU A 17 -2.399 -1.796 12.064 1.00 2.33 C ATOM 250 O GLU A 17 -1.689 -0.827 12.334 1.00 52.55 O ATOM 251 CB GLU A 17 -1.395 -3.609 10.662 1.00 32.23 C ATOM 252 CG GLU A 17 -0.004 -3.259 11.164 1.00 75.24 C ATOM 253 CD GLU A 17 1.001 -4.367 10.917 1.00 34.02 C ATOM 254 OE1 GLU A 17 1.255 -4.686 9.737 1.00 5.32 O ATOM 255 OE2 GLU A 17 1.532 -4.915 11.905 1.00 62.34 O ATOM 0 H GLU A 17 -0.998 -1.195 9.676 1.00 42.34 H new ATOM 0 HA GLU A 17 -3.369 -2.788 10.436 1.00 2.24 H new ATOM 0 HB2 GLU A 17 -1.803 -4.411 11.277 1.00 32.23 H new ATOM 0 HB3 GLU A 17 -1.319 -3.994 9.645 1.00 32.23 H new ATOM 0 HG2 GLU A 17 0.337 -2.348 10.672 1.00 75.24 H new ATOM 0 HG3 GLU A 17 -0.050 -3.047 12.232 1.00 75.24 H new ATOM 262 N TYR A 18 -3.228 -2.352 12.942 1.00 64.02 N ATOM 263 CA TYR A 18 -3.354 -1.842 14.301 1.00 33.33 C ATOM 264 C TYR A 18 -2.936 -2.898 15.321 1.00 74.11 C ATOM 265 O TYR A 18 -3.067 -4.096 15.076 1.00 33.25 O ATOM 266 CB TYR A 18 -4.794 -1.399 14.570 1.00 22.41 C ATOM 267 CG TYR A 18 -5.002 -0.823 15.953 1.00 72.22 C ATOM 268 CD1 TYR A 18 -4.323 0.317 16.362 1.00 43.54 C ATOM 269 CD2 TYR A 18 -5.879 -1.420 16.850 1.00 74.33 C ATOM 270 CE1 TYR A 18 -4.509 0.846 17.624 1.00 50.21 C ATOM 271 CE2 TYR A 18 -6.074 -0.897 18.113 1.00 2.04 C ATOM 272 CZ TYR A 18 -5.386 0.235 18.496 1.00 11.34 C ATOM 273 OH TYR A 18 -5.576 0.760 19.754 1.00 34.11 O ATOM 0 H TYR A 18 -3.822 -3.155 12.736 1.00 64.02 H new ATOM 0 HA TYR A 18 -2.691 -0.983 14.402 1.00 33.33 H new ATOM 0 HB2 TYR A 18 -5.081 -0.654 13.828 1.00 22.41 H new ATOM 0 HB3 TYR A 18 -5.459 -2.253 14.437 1.00 22.41 H new ATOM 0 HD1 TYR A 18 -3.637 0.799 15.681 1.00 43.54 H new ATOM 0 HD2 TYR A 18 -6.417 -2.308 16.554 1.00 74.33 H new ATOM 0 HE1 TYR A 18 -3.971 1.732 17.926 1.00 50.21 H new ATOM 0 HE2 TYR A 18 -6.762 -1.372 18.797 1.00 2.04 H new ATOM 0 HH TYR A 18 -6.226 0.212 20.242 1.00 34.11 H new TER 283 TYR A 18