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+ -176:sc= 0 (180deg=-0.0427) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 166:sc= -0.0553 (180deg=-0.267) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0304 X(o=-0.03,f=-0.03) 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 5.659 1.351 11.417 1.00 75.42 N ATOM 2 CA ASP A 1 4.961 0.076 11.554 1.00 3.51 C ATOM 3 C ASP A 1 4.704 -0.552 10.188 1.00 2.14 C ATOM 4 O ASP A 1 5.231 -1.620 9.876 1.00 74.03 O ATOM 5 CB ASP A 1 3.638 0.272 12.297 1.00 42.13 C ATOM 6 CG ASP A 1 3.840 0.724 13.730 1.00 43.51 C ATOM 7 OD1 ASP A 1 4.769 0.212 14.388 1.00 32.33 O ATOM 8 OD2 ASP A 1 3.068 1.591 14.193 1.00 63.23 O ATOM 0 H1 ASP A 1 5.883 1.727 12.360 1.00 75.42 H new ATOM 0 H2 ASP A 1 6.540 1.209 10.882 1.00 75.42 H new ATOM 0 H3 ASP A 1 5.052 2.027 10.910 1.00 75.42 H new ATOM 0 HA ASP A 1 5.595 -0.598 12.130 1.00 3.51 H new ATOM 0 HB2 ASP A 1 3.034 1.009 11.768 1.00 42.13 H new ATOM 0 HB3 ASP A 1 3.078 -0.663 12.290 1.00 42.13 H new ATOM 13 N CYS A 2 3.891 0.117 9.379 1.00 72.12 N ATOM 14 CA CYS A 2 3.562 -0.376 8.047 1.00 52.42 C ATOM 15 C CYS A 2 4.067 0.582 6.971 1.00 13.43 C ATOM 16 O CYS A 2 4.281 1.767 7.231 1.00 51.03 O ATOM 17 CB CYS A 2 2.050 -0.564 7.908 1.00 32.23 C ATOM 18 SG CYS A 2 1.093 0.980 8.045 1.00 1.02 S ATOM 0 H CYS A 2 3.447 1.003 9.622 1.00 72.12 H new ATOM 0 HA CYS A 2 4.055 -1.339 7.912 1.00 52.42 H new ATOM 0 HB2 CYS A 2 1.839 -1.025 6.943 1.00 32.23 H new ATOM 0 HB3 CYS A 2 1.709 -1.259 8.675 1.00 32.23 H new ATOM 23 N LYS A 3 4.253 0.062 5.763 1.00 64.01 N ATOM 24 CA LYS A 3 4.731 0.871 4.648 1.00 61.51 C ATOM 25 C LYS A 3 3.850 0.675 3.418 1.00 52.21 C ATOM 26 O LYS A 3 3.294 -0.402 3.207 1.00 60.34 O ATOM 27 CB LYS A 3 6.180 0.508 4.312 1.00 13.43 C ATOM 28 CG LYS A 3 6.433 -0.987 4.246 1.00 71.41 C ATOM 29 CD LYS A 3 6.873 -1.540 5.592 1.00 54.33 C ATOM 30 CE LYS A 3 8.387 -1.514 5.736 1.00 11.23 C ATOM 31 NZ LYS A 3 8.866 -2.523 6.722 1.00 13.14 N ATOM 0 H LYS A 3 4.080 -0.916 5.531 1.00 64.01 H new ATOM 0 HA LYS A 3 4.684 1.919 4.945 1.00 61.51 H new ATOM 0 HB2 LYS A 3 6.445 0.955 3.354 1.00 13.43 H new ATOM 0 HB3 LYS A 3 6.839 0.947 5.062 1.00 13.43 H new ATOM 0 HG2 LYS A 3 5.525 -1.496 3.922 1.00 71.41 H new ATOM 0 HG3 LYS A 3 7.199 -1.194 3.499 1.00 71.41 H new ATOM 0 HD2 LYS A 3 6.420 -0.955 6.393 1.00 54.33 H new ATOM 0 HD3 LYS A 3 6.513 -2.563 5.702 1.00 54.33 H new ATOM 0 HE2 LYS A 3 8.848 -1.706 4.767 1.00 11.23 H new ATOM 0 HE3 LYS A 3 8.705 -0.520 6.049 1.00 11.23 H new ATOM 0 HZ1 LYS A 3 9.902 -2.475 6.792 1.00 13.14 H new ATOM 0 HZ2 LYS A 3 8.446 -2.325 7.653 1.00 13.14 H new ATOM 0 HZ3 LYS A 3 8.584 -3.474 6.410 1.00 13.14 H new ATOM 45 N ARG A 4 3.728 1.723 2.610 1.00 4.14 N ATOM 46 CA ARG A 4 2.914 1.666 1.401 1.00 25.22 C ATOM 47 C ARG A 4 3.430 0.590 0.449 1.00 2.45 C ATOM 48 O ARG A 4 4.597 0.201 0.509 1.00 52.45 O ATOM 49 CB ARG A 4 2.912 3.025 0.698 1.00 11.15 C ATOM 50 CG ARG A 4 1.952 4.028 1.317 1.00 15.31 C ATOM 51 CD ARG A 4 2.383 5.459 1.035 1.00 22.04 C ATOM 52 NE ARG A 4 1.414 6.431 1.536 1.00 3.20 N ATOM 53 CZ ARG A 4 1.232 6.689 2.826 1.00 52.33 C ATOM 54 NH1 ARG A 4 1.948 6.050 3.741 1.00 53.11 N ATOM 55 NH2 ARG A 4 0.331 7.588 3.202 1.00 24.13 N ATOM 0 H ARG A 4 4.182 2.622 2.770 1.00 4.14 H new ATOM 0 HA ARG A 4 1.894 1.413 1.691 1.00 25.22 H new ATOM 0 HB2 ARG A 4 3.920 3.438 0.721 1.00 11.15 H new ATOM 0 HB3 ARG A 4 2.649 2.882 -0.350 1.00 11.15 H new ATOM 0 HG2 ARG A 4 0.949 3.865 0.923 1.00 15.31 H new ATOM 0 HG3 ARG A 4 1.901 3.868 2.394 1.00 15.31 H new ATOM 0 HD2 ARG A 4 3.353 5.643 1.497 1.00 22.04 H new ATOM 0 HD3 ARG A 4 2.510 5.594 -0.039 1.00 22.04 H new ATOM 0 HE ARG A 4 0.846 6.939 0.858 1.00 3.20 H new ATOM 0 HH11 ARG A 4 2.641 5.358 3.455 1.00 53.11 H new ATOM 0 HH12 ARG A 4 1.806 6.250 4.731 1.00 53.11 H new ATOM 0 HH21 ARG A 4 -0.222 8.081 2.500 1.00 24.13 H new ATOM 0 HH22 ARG A 4 0.191 7.786 4.193 1.00 24.13 H new ATOM 69 N LYS A 5 2.552 0.113 -0.426 1.00 42.45 N ATOM 70 CA LYS A 5 2.916 -0.916 -1.392 1.00 24.31 C ATOM 71 C LYS A 5 2.492 -0.516 -2.801 1.00 23.31 C ATOM 72 O LYS A 5 1.349 -0.118 -3.026 1.00 10.43 O ATOM 73 CB LYS A 5 2.271 -2.251 -1.012 1.00 60.35 C ATOM 74 CG LYS A 5 3.071 -3.463 -1.458 1.00 3.55 C ATOM 75 CD LYS A 5 2.225 -4.725 -1.449 1.00 41.43 C ATOM 76 CE LYS A 5 3.026 -5.936 -1.901 1.00 40.41 C ATOM 77 NZ LYS A 5 4.212 -6.172 -1.032 1.00 5.35 N ATOM 0 H LYS A 5 1.582 0.423 -0.486 1.00 42.45 H new ATOM 0 HA LYS A 5 4.000 -1.026 -1.377 1.00 24.31 H new ATOM 0 HB2 LYS A 5 2.144 -2.288 0.070 1.00 60.35 H new ATOM 0 HB3 LYS A 5 1.275 -2.302 -1.452 1.00 60.35 H new ATOM 0 HG2 LYS A 5 3.461 -3.293 -2.461 1.00 3.55 H new ATOM 0 HG3 LYS A 5 3.930 -3.595 -0.800 1.00 3.55 H new ATOM 0 HD2 LYS A 5 1.838 -4.898 -0.445 1.00 41.43 H new ATOM 0 HD3 LYS A 5 1.364 -4.592 -2.104 1.00 41.43 H new ATOM 0 HE2 LYS A 5 2.387 -6.819 -1.891 1.00 40.41 H new ATOM 0 HE3 LYS A 5 3.353 -5.791 -2.931 1.00 40.41 H new ATOM 0 HZ1 LYS A 5 4.594 -7.122 -1.216 1.00 5.35 H new ATOM 0 HZ2 LYS A 5 4.941 -5.460 -1.239 1.00 5.35 H new ATOM 0 HZ3 LYS A 5 3.931 -6.099 -0.033 1.00 5.35 H new ATOM 91 N VAL A 6 3.419 -0.625 -3.747 1.00 65.44 N ATOM 92 CA VAL A 6 3.140 -0.278 -5.135 1.00 54.40 C ATOM 93 C VAL A 6 2.585 -1.474 -5.901 1.00 4.44 C ATOM 94 O VAL A 6 3.161 -2.562 -5.874 1.00 34.13 O ATOM 95 CB VAL A 6 4.404 0.234 -5.850 1.00 53.10 C ATOM 96 CG1 VAL A 6 4.056 0.770 -7.231 1.00 44.54 C ATOM 97 CG2 VAL A 6 5.095 1.301 -5.013 1.00 54.54 C ATOM 0 H VAL A 6 4.370 -0.951 -3.577 1.00 65.44 H new ATOM 0 HA VAL A 6 2.394 0.516 -5.118 1.00 54.40 H new ATOM 0 HB VAL A 6 5.094 -0.601 -5.974 1.00 53.10 H new ATOM 0 HG11 VAL A 6 4.961 1.127 -7.721 1.00 44.54 H new ATOM 0 HG12 VAL A 6 3.610 -0.025 -7.828 1.00 44.54 H new ATOM 0 HG13 VAL A 6 3.347 1.592 -7.134 1.00 44.54 H new ATOM 0 HG21 VAL A 6 5.986 1.651 -5.534 1.00 54.54 H new ATOM 0 HG22 VAL A 6 4.414 2.138 -4.856 1.00 54.54 H new ATOM 0 HG23 VAL A 6 5.380 0.879 -4.049 1.00 54.54 H new ATOM 107 N TYR A 7 1.465 -1.264 -6.583 1.00 42.31 N ATOM 108 CA TYR A 7 0.831 -2.326 -7.356 1.00 2.10 C ATOM 109 C TYR A 7 1.190 -2.212 -8.834 1.00 64.32 C ATOM 110 O TYR A 7 1.613 -1.162 -9.318 1.00 70.53 O ATOM 111 CB TYR A 7 -0.688 -2.273 -7.183 1.00 24.20 C ATOM 112 CG TYR A 7 -1.191 -3.079 -6.007 1.00 33.43 C ATOM 113 CD1 TYR A 7 -0.604 -2.957 -4.753 1.00 11.30 C ATOM 114 CD2 TYR A 7 -2.253 -3.964 -6.148 1.00 53.24 C ATOM 115 CE1 TYR A 7 -1.060 -3.691 -3.676 1.00 70.02 C ATOM 116 CE2 TYR A 7 -2.716 -4.701 -5.076 1.00 74.24 C ATOM 117 CZ TYR A 7 -2.117 -4.562 -3.842 1.00 41.32 C ATOM 118 OH TYR A 7 -2.575 -5.296 -2.772 1.00 53.15 O ATOM 0 H TYR A 7 0.977 -0.369 -6.617 1.00 42.31 H new ATOM 0 HA TYR A 7 1.200 -3.282 -6.984 1.00 2.10 H new ATOM 0 HB2 TYR A 7 -0.995 -1.235 -7.059 1.00 24.20 H new ATOM 0 HB3 TYR A 7 -1.162 -2.639 -8.094 1.00 24.20 H new ATOM 0 HD1 TYR A 7 0.223 -2.276 -4.619 1.00 11.30 H new ATOM 0 HD2 TYR A 7 -2.725 -4.077 -7.113 1.00 53.24 H new ATOM 0 HE1 TYR A 7 -0.592 -3.584 -2.709 1.00 70.02 H new ATOM 0 HE2 TYR A 7 -3.544 -5.383 -5.204 1.00 74.24 H new ATOM 0 HH TYR A 7 -3.324 -5.859 -3.058 1.00 53.15 H new ATOM 128 N PRO A 8 1.017 -3.321 -9.571 1.00 1.51 N ATOM 129 CA PRO A 8 1.315 -3.372 -11.005 1.00 30.04 C ATOM 130 C PRO A 8 0.331 -2.551 -11.832 1.00 3.22 C ATOM 131 O PRO A 8 0.613 -2.193 -12.974 1.00 64.01 O ATOM 132 CB PRO A 8 1.184 -4.859 -11.341 1.00 31.54 C ATOM 133 CG PRO A 8 0.254 -5.400 -10.310 1.00 60.34 C ATOM 134 CD PRO A 8 0.516 -4.607 -9.060 1.00 20.33 C ATOM 0 HA PRO A 8 2.295 -2.953 -11.232 1.00 30.04 H new ATOM 0 HB2 PRO A 8 0.788 -5.004 -12.346 1.00 31.54 H new ATOM 0 HB3 PRO A 8 2.151 -5.360 -11.304 1.00 31.54 H new ATOM 0 HG2 PRO A 8 -0.784 -5.297 -10.628 1.00 60.34 H new ATOM 0 HG3 PRO A 8 0.432 -6.462 -10.143 1.00 60.34 H new ATOM 0 HD2 PRO A 8 -0.390 -4.479 -8.468 1.00 20.33 H new ATOM 0 HD3 PRO A 8 1.248 -5.098 -8.419 1.00 20.33 H new ATOM 142 N ASN A 9 -0.824 -2.255 -11.245 1.00 71.14 N ATOM 143 CA ASN A 9 -1.851 -1.476 -11.928 1.00 43.41 C ATOM 144 C ASN A 9 -1.404 -0.027 -12.107 1.00 62.44 C ATOM 145 O ASN A 9 -1.933 0.697 -12.949 1.00 75.32 O ATOM 146 CB ASN A 9 -3.163 -1.523 -11.143 1.00 53.55 C ATOM 147 CG ASN A 9 -4.292 -0.806 -11.861 1.00 24.31 C ATOM 148 OD1 ASN A 9 -4.809 0.201 -11.377 1.00 11.25 O ATOM 149 ND2 ASN A 9 -4.678 -1.324 -13.021 1.00 44.20 N ATOM 0 H ASN A 9 -1.072 -2.543 -10.298 1.00 71.14 H new ATOM 0 HA ASN A 9 -2.010 -1.914 -12.913 1.00 43.41 H new ATOM 0 HB2 ASN A 9 -3.445 -2.562 -10.974 1.00 53.55 H new ATOM 0 HB3 ASN A 9 -3.013 -1.070 -10.163 1.00 53.55 H new ATOM 0 HD21 ASN A 9 -5.432 -0.886 -13.550 1.00 44.20 H new ATOM 0 HD22 ASN A 9 -4.220 -2.160 -13.384 1.00 44.20 H new ATOM 156 N GLY A 10 -0.424 0.388 -11.310 1.00 33.20 N ATOM 157 CA GLY A 10 0.077 1.746 -11.397 1.00 3.43 C ATOM 158 C GLY A 10 -0.379 2.608 -10.235 1.00 64.24 C ATOM 159 O GLY A 10 -0.134 3.814 -10.215 1.00 33.21 O ATOM 0 H GLY A 10 0.031 -0.193 -10.606 1.00 33.20 H new ATOM 0 HA2 GLY A 10 1.166 1.727 -11.426 1.00 3.43 H new ATOM 0 HA3 GLY A 10 -0.259 2.195 -12.332 1.00 3.43 H new ATOM 163 N SER A 11 -1.043 1.988 -9.266 1.00 13.22 N ATOM 164 CA SER A 11 -1.539 2.707 -8.098 1.00 53.42 C ATOM 165 C SER A 11 -0.877 2.194 -6.823 1.00 51.00 C ATOM 166 O SER A 11 -0.170 1.185 -6.840 1.00 11.32 O ATOM 167 CB SER A 11 -3.058 2.564 -7.992 1.00 32.54 C ATOM 168 OG SER A 11 -3.624 3.647 -7.275 1.00 20.24 O ATOM 0 H SER A 11 -1.250 0.989 -9.266 1.00 13.22 H new ATOM 0 HA SER A 11 -1.289 3.761 -8.217 1.00 53.42 H new ATOM 0 HB2 SER A 11 -3.493 2.518 -8.991 1.00 32.54 H new ATOM 0 HB3 SER A 11 -3.304 1.626 -7.494 1.00 32.54 H new ATOM 0 HG SER A 11 -4.596 3.533 -7.223 1.00 20.24 H new ATOM 174 N ILE A 12 -1.112 2.895 -5.719 1.00 21.44 N ATOM 175 CA ILE A 12 -0.540 2.510 -4.434 1.00 40.52 C ATOM 176 C ILE A 12 -1.630 2.107 -3.446 1.00 40.54 C ATOM 177 O ILE A 12 -2.693 2.725 -3.393 1.00 12.15 O ATOM 178 CB ILE A 12 0.294 3.652 -3.824 1.00 53.24 C ATOM 179 CG1 ILE A 12 1.345 4.136 -4.826 1.00 11.14 C ATOM 180 CG2 ILE A 12 0.955 3.194 -2.533 1.00 53.50 C ATOM 181 CD1 ILE A 12 0.847 5.231 -5.742 1.00 1.45 C ATOM 0 H ILE A 12 -1.694 3.732 -5.688 1.00 21.44 H new ATOM 0 HA ILE A 12 0.111 1.656 -4.621 1.00 40.52 H new ATOM 0 HB ILE A 12 -0.370 4.485 -3.593 1.00 53.24 H new ATOM 0 HG12 ILE A 12 2.216 4.498 -4.280 1.00 11.14 H new ATOM 0 HG13 ILE A 12 1.676 3.291 -5.430 1.00 11.14 H new ATOM 0 HG21 ILE A 12 1.541 4.012 -2.114 1.00 53.50 H new ATOM 0 HG22 ILE A 12 0.189 2.893 -1.819 1.00 53.50 H new ATOM 0 HG23 ILE A 12 1.610 2.348 -2.740 1.00 53.50 H new ATOM 0 HD11 ILE A 12 1.644 5.525 -6.425 1.00 1.45 H new ATOM 0 HD12 ILE A 12 -0.006 4.866 -6.315 1.00 1.45 H new ATOM 0 HD13 ILE A 12 0.543 6.092 -5.147 1.00 1.45 H new ATOM 193 N SER A 13 -1.356 1.068 -2.664 1.00 75.13 N ATOM 194 CA SER A 13 -2.314 0.581 -1.678 1.00 22.34 C ATOM 195 C SER A 13 -2.296 1.453 -0.426 1.00 12.31 C ATOM 196 O SER A 13 -1.236 1.730 0.135 1.00 12.23 O ATOM 197 CB SER A 13 -2.002 -0.871 -1.307 1.00 14.23 C ATOM 198 OG SER A 13 -2.480 -1.178 -0.009 1.00 74.52 O ATOM 0 H SER A 13 -0.479 0.547 -2.694 1.00 75.13 H new ATOM 0 HA SER A 13 -3.309 0.630 -2.119 1.00 22.34 H new ATOM 0 HB2 SER A 13 -2.459 -1.542 -2.035 1.00 14.23 H new ATOM 0 HB3 SER A 13 -0.926 -1.038 -1.351 1.00 14.23 H new ATOM 0 HG SER A 13 -2.270 -2.111 0.205 1.00 74.52 H new ATOM 204 N ASP A 14 -3.477 1.882 0.005 1.00 11.15 N ATOM 205 CA ASP A 14 -3.599 2.721 1.191 1.00 50.43 C ATOM 206 C ASP A 14 -4.388 2.007 2.284 1.00 41.13 C ATOM 207 O ASP A 14 -5.546 2.335 2.544 1.00 50.22 O ATOM 208 CB ASP A 14 -4.278 4.045 0.838 1.00 52.24 C ATOM 209 CG ASP A 14 -3.905 5.161 1.793 1.00 42.14 C ATOM 210 OD1 ASP A 14 -2.707 5.507 1.861 1.00 51.10 O ATOM 211 OD2 ASP A 14 -4.810 5.689 2.472 1.00 21.54 O ATOM 0 H ASP A 14 -4.363 1.662 -0.449 1.00 11.15 H new ATOM 0 HA ASP A 14 -2.596 2.924 1.566 1.00 50.43 H new ATOM 0 HB2 ASP A 14 -4.002 4.332 -0.177 1.00 52.24 H new ATOM 0 HB3 ASP A 14 -5.359 3.909 0.848 1.00 52.24 H new ATOM 216 N TYR A 15 -3.753 1.030 2.921 1.00 22.25 N ATOM 217 CA TYR A 15 -4.396 0.266 3.984 1.00 72.33 C ATOM 218 C TYR A 15 -3.370 -0.225 5.000 1.00 62.43 C ATOM 219 O TYR A 15 -2.334 -0.781 4.633 1.00 4.54 O ATOM 220 CB TYR A 15 -5.159 -0.923 3.397 1.00 60.21 C ATOM 221 CG TYR A 15 -6.185 -1.509 4.340 1.00 62.23 C ATOM 222 CD1 TYR A 15 -5.794 -2.198 5.482 1.00 62.21 C ATOM 223 CD2 TYR A 15 -7.545 -1.377 4.089 1.00 44.33 C ATOM 224 CE1 TYR A 15 -6.727 -2.737 6.347 1.00 75.14 C ATOM 225 CE2 TYR A 15 -8.485 -1.910 4.948 1.00 32.33 C ATOM 226 CZ TYR A 15 -8.071 -2.590 6.075 1.00 34.02 C ATOM 227 OH TYR A 15 -9.005 -3.125 6.934 1.00 55.34 O ATOM 0 H TYR A 15 -2.794 0.748 2.720 1.00 22.25 H new ATOM 0 HA TYR A 15 -5.099 0.924 4.495 1.00 72.33 H new ATOM 0 HB2 TYR A 15 -5.658 -0.607 2.481 1.00 60.21 H new ATOM 0 HB3 TYR A 15 -4.447 -1.700 3.120 1.00 60.21 H new ATOM 0 HD1 TYR A 15 -4.742 -2.314 5.697 1.00 62.21 H new ATOM 0 HD2 TYR A 15 -7.873 -0.848 3.206 1.00 44.33 H new ATOM 0 HE1 TYR A 15 -6.406 -3.270 7.230 1.00 75.14 H new ATOM 0 HE2 TYR A 15 -9.538 -1.795 4.739 1.00 32.33 H new ATOM 0 HH TYR A 15 -9.906 -2.932 6.599 1.00 55.34 H new ATOM 237 N CYS A 16 -3.666 -0.018 6.278 1.00 23.20 N ATOM 238 CA CYS A 16 -2.771 -0.439 7.349 1.00 22.34 C ATOM 239 C CYS A 16 -3.550 -1.109 8.478 1.00 53.04 C ATOM 240 O CYS A 16 -4.711 -0.781 8.723 1.00 61.54 O ATOM 241 CB CYS A 16 -1.993 0.760 7.894 1.00 54.43 C ATOM 242 SG CYS A 16 -0.639 0.316 9.028 1.00 22.24 S ATOM 0 H CYS A 16 -4.520 0.439 6.598 1.00 23.20 H new ATOM 0 HA CYS A 16 -2.068 -1.163 6.937 1.00 22.34 H new ATOM 0 HB2 CYS A 16 -1.581 1.323 7.057 1.00 54.43 H new ATOM 0 HB3 CYS A 16 -2.685 1.423 8.414 1.00 54.43 H new ATOM 247 N GLU A 17 -2.903 -2.047 9.161 1.00 64.10 N ATOM 248 CA GLU A 17 -3.536 -2.763 10.263 1.00 0.11 C ATOM 249 C GLU A 17 -3.336 -2.019 11.581 1.00 63.23 C ATOM 250 O GLU A 17 -2.310 -1.371 11.790 1.00 15.45 O ATOM 251 CB GLU A 17 -2.968 -4.180 10.373 1.00 53.34 C ATOM 252 CG GLU A 17 -3.864 -5.136 11.144 1.00 2.21 C ATOM 253 CD GLU A 17 -4.915 -5.787 10.266 1.00 52.12 C ATOM 254 OE1 GLU A 17 -4.986 -5.440 9.068 1.00 25.20 O ATOM 255 OE2 GLU A 17 -5.666 -6.643 10.777 1.00 2.12 O ATOM 0 H GLU A 17 -1.941 -2.329 8.971 1.00 64.10 H new ATOM 0 HA GLU A 17 -4.605 -2.823 10.058 1.00 0.11 H new ATOM 0 HB2 GLU A 17 -2.805 -4.576 9.371 1.00 53.34 H new ATOM 0 HB3 GLU A 17 -1.994 -4.135 10.860 1.00 53.34 H new ATOM 0 HG2 GLU A 17 -3.251 -5.910 11.605 1.00 2.21 H new ATOM 0 HG3 GLU A 17 -4.356 -4.595 11.952 1.00 2.21 H new ATOM 262 N TYR A 18 -4.322 -2.119 12.464 1.00 2.02 N ATOM 263 CA TYR A 18 -4.256 -1.454 13.760 1.00 30.22 C ATOM 264 C TYR A 18 -4.681 -2.400 14.880 1.00 1.12 C ATOM 265 O TYR A 18 -5.123 -3.520 14.626 1.00 40.31 O ATOM 266 CB TYR A 18 -5.146 -0.210 13.764 1.00 32.44 C ATOM 267 CG TYR A 18 -6.550 -0.468 13.265 1.00 4.13 C ATOM 268 CD1 TYR A 18 -7.494 -1.087 14.075 1.00 41.23 C ATOM 269 CD2 TYR A 18 -6.931 -0.093 11.982 1.00 34.24 C ATOM 270 CE1 TYR A 18 -8.777 -1.324 13.623 1.00 62.53 C ATOM 271 CE2 TYR A 18 -8.213 -0.325 11.523 1.00 75.34 C ATOM 272 CZ TYR A 18 -9.132 -0.942 12.346 1.00 3.25 C ATOM 273 OH TYR A 18 -10.409 -1.177 11.891 1.00 13.42 O ATOM 0 H TYR A 18 -5.176 -2.654 12.307 1.00 2.02 H new ATOM 0 HA TYR A 18 -3.223 -1.154 13.934 1.00 30.22 H new ATOM 0 HB2 TYR A 18 -5.197 0.187 14.778 1.00 32.44 H new ATOM 0 HB3 TYR A 18 -4.685 0.559 13.144 1.00 32.44 H new ATOM 0 HD1 TYR A 18 -7.220 -1.388 15.075 1.00 41.23 H new ATOM 0 HD2 TYR A 18 -6.213 0.387 11.334 1.00 34.24 H new ATOM 0 HE1 TYR A 18 -9.499 -1.806 14.266 1.00 62.53 H new ATOM 0 HE2 TYR A 18 -8.494 -0.025 10.524 1.00 75.34 H new ATOM 0 HH TYR A 18 -10.495 -0.846 10.973 1.00 13.42 H new TER 283 TYR A 18