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+ 170:sc= 0.438 (180deg=0.37) USER MOD Single : A 3 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00792) 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= -0.0287 X(o=-0.029,f=-0.034) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -57:sc= 0.861 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 3.971 0.861 12.687 1.00 41.45 N ATOM 2 CA ASP A 1 4.824 0.690 11.516 1.00 33.34 C ATOM 3 C ASP A 1 4.011 0.214 10.316 1.00 13.33 C ATOM 4 O ASP A 1 3.479 -0.896 10.313 1.00 34.35 O ATOM 5 CB ASP A 1 5.943 -0.308 11.816 1.00 24.24 C ATOM 6 CG ASP A 1 6.975 0.251 12.777 1.00 34.14 C ATOM 7 OD1 ASP A 1 6.594 1.059 13.651 1.00 65.43 O ATOM 8 OD2 ASP A 1 8.161 -0.118 12.656 1.00 61.23 O ATOM 0 H1 ASP A 1 4.563 1.019 13.527 1.00 41.45 H new ATOM 0 H2 ASP A 1 3.346 1.680 12.545 1.00 41.45 H new ATOM 0 H3 ASP A 1 3.395 0.006 12.825 1.00 41.45 H new ATOM 0 HA ASP A 1 5.264 1.657 11.274 1.00 33.34 H new ATOM 0 HB2 ASP A 1 5.512 -1.216 12.238 1.00 24.24 H new ATOM 0 HB3 ASP A 1 6.434 -0.590 10.884 1.00 24.24 H new ATOM 13 N CYS A 2 3.917 1.063 9.298 1.00 12.11 N ATOM 14 CA CYS A 2 3.167 0.731 8.092 1.00 42.12 C ATOM 15 C CYS A 2 4.081 0.717 6.871 1.00 42.05 C ATOM 16 O CYS A 2 5.222 1.176 6.929 1.00 62.14 O ATOM 17 CB CYS A 2 2.031 1.734 7.881 1.00 2.21 C ATOM 18 SG CYS A 2 0.478 1.284 8.720 1.00 74.13 S ATOM 0 H CYS A 2 4.351 1.986 9.284 1.00 12.11 H new ATOM 0 HA CYS A 2 2.744 -0.265 8.219 1.00 42.12 H new ATOM 0 HB2 CYS A 2 2.354 2.712 8.237 1.00 2.21 H new ATOM 0 HB3 CYS A 2 1.840 1.831 6.812 1.00 2.21 H new ATOM 23 N LYS A 3 3.571 0.189 5.763 1.00 61.32 N ATOM 24 CA LYS A 3 4.339 0.115 4.526 1.00 73.33 C ATOM 25 C LYS A 3 3.441 0.342 3.314 1.00 53.14 C ATOM 26 O LYS A 3 2.483 -0.398 3.092 1.00 63.22 O ATOM 27 CB LYS A 3 5.033 -1.245 4.412 1.00 41.12 C ATOM 28 CG LYS A 3 4.131 -2.418 4.754 1.00 4.05 C ATOM 29 CD LYS A 3 4.208 -2.767 6.232 1.00 71.05 C ATOM 30 CE LYS A 3 5.297 -3.792 6.507 1.00 44.14 C ATOM 31 NZ LYS A 3 4.876 -5.167 6.120 1.00 21.14 N ATOM 0 H LYS A 3 2.628 -0.194 5.697 1.00 61.32 H new ATOM 0 HA LYS A 3 5.094 0.901 4.549 1.00 73.33 H new ATOM 0 HB2 LYS A 3 5.407 -1.369 3.396 1.00 41.12 H new ATOM 0 HB3 LYS A 3 5.899 -1.258 5.074 1.00 41.12 H new ATOM 0 HG2 LYS A 3 3.102 -2.176 4.489 1.00 4.05 H new ATOM 0 HG3 LYS A 3 4.418 -3.285 4.159 1.00 4.05 H new ATOM 0 HD2 LYS A 3 4.403 -1.864 6.810 1.00 71.05 H new ATOM 0 HD3 LYS A 3 3.247 -3.158 6.565 1.00 71.05 H new ATOM 0 HE2 LYS A 3 6.198 -3.520 5.958 1.00 44.14 H new ATOM 0 HE3 LYS A 3 5.552 -3.775 7.567 1.00 44.14 H new ATOM 0 HZ1 LYS A 3 5.603 -5.849 6.416 1.00 21.14 H new ATOM 0 HZ2 LYS A 3 3.975 -5.398 6.585 1.00 21.14 H new ATOM 0 HZ3 LYS A 3 4.755 -5.216 5.088 1.00 21.14 H new ATOM 45 N ARG A 4 3.758 1.369 2.532 1.00 13.24 N ATOM 46 CA ARG A 4 2.980 1.694 1.344 1.00 72.23 C ATOM 47 C ARG A 4 2.824 0.470 0.445 1.00 62.22 C ATOM 48 O ARG A 4 3.755 0.083 -0.262 1.00 41.45 O ATOM 49 CB ARG A 4 3.646 2.829 0.566 1.00 51.23 C ATOM 50 CG ARG A 4 5.146 2.653 0.394 1.00 64.31 C ATOM 51 CD ARG A 4 5.642 3.308 -0.886 1.00 2.15 C ATOM 52 NE ARG A 4 5.645 4.766 -0.787 1.00 60.01 N ATOM 53 CZ ARG A 4 6.600 5.459 -0.177 1.00 33.10 C ATOM 54 NH1 ARG A 4 7.623 4.831 0.386 1.00 42.31 N ATOM 55 NH2 ARG A 4 6.533 6.783 -0.129 1.00 63.23 N ATOM 0 H ARG A 4 4.549 1.990 2.701 1.00 13.24 H new ATOM 0 HA ARG A 4 1.990 2.016 1.666 1.00 72.23 H new ATOM 0 HB2 ARG A 4 3.183 2.904 -0.418 1.00 51.23 H new ATOM 0 HB3 ARG A 4 3.456 3.771 1.081 1.00 51.23 H new ATOM 0 HG2 ARG A 4 5.664 3.086 1.250 1.00 64.31 H new ATOM 0 HG3 ARG A 4 5.389 1.591 0.378 1.00 64.31 H new ATOM 0 HD2 ARG A 4 6.650 2.957 -1.106 1.00 2.15 H new ATOM 0 HD3 ARG A 4 5.009 3.002 -1.719 1.00 2.15 H new ATOM 0 HE ARG A 4 4.872 5.280 -1.209 1.00 60.01 H new ATOM 0 HH11 ARG A 4 7.678 3.813 0.351 1.00 42.31 H new ATOM 0 HH12 ARG A 4 8.355 5.366 0.854 1.00 42.31 H new ATOM 0 HH21 ARG A 4 5.748 7.270 -0.561 1.00 63.23 H new ATOM 0 HH22 ARG A 4 7.267 7.314 0.340 1.00 63.23 H new ATOM 69 N LYS A 5 1.642 -0.137 0.479 1.00 44.45 N ATOM 70 CA LYS A 5 1.364 -1.316 -0.332 1.00 53.11 C ATOM 71 C LYS A 5 1.308 -0.957 -1.813 1.00 64.21 C ATOM 72 O LYS A 5 0.391 -0.270 -2.262 1.00 20.13 O ATOM 73 CB LYS A 5 0.042 -1.956 0.099 1.00 51.10 C ATOM 74 CG LYS A 5 -0.073 -3.423 -0.274 1.00 74.02 C ATOM 75 CD LYS A 5 -0.952 -4.181 0.707 1.00 3.11 C ATOM 76 CE LYS A 5 -2.428 -3.969 0.412 1.00 75.22 C ATOM 77 NZ LYS A 5 -3.283 -4.975 1.101 1.00 22.23 N ATOM 0 H LYS A 5 0.861 0.169 1.060 1.00 44.45 H new ATOM 0 HA LYS A 5 2.173 -2.030 -0.180 1.00 53.11 H new ATOM 0 HB2 LYS A 5 -0.066 -1.855 1.179 1.00 51.10 H new ATOM 0 HB3 LYS A 5 -0.783 -1.408 -0.357 1.00 51.10 H new ATOM 0 HG2 LYS A 5 -0.486 -3.513 -1.279 1.00 74.02 H new ATOM 0 HG3 LYS A 5 0.920 -3.872 -0.297 1.00 74.02 H new ATOM 0 HD2 LYS A 5 -0.719 -5.245 0.659 1.00 3.11 H new ATOM 0 HD3 LYS A 5 -0.732 -3.853 1.723 1.00 3.11 H new ATOM 0 HE2 LYS A 5 -2.721 -2.967 0.727 1.00 75.22 H new ATOM 0 HE3 LYS A 5 -2.595 -4.027 -0.664 1.00 75.22 H new ATOM 0 HZ1 LYS A 5 -4.282 -4.795 0.874 1.00 22.23 H new ATOM 0 HZ2 LYS A 5 -3.022 -5.930 0.782 1.00 22.23 H new ATOM 0 HZ3 LYS A 5 -3.143 -4.903 2.129 1.00 22.23 H new ATOM 91 N VAL A 6 2.296 -1.427 -2.569 1.00 74.41 N ATOM 92 CA VAL A 6 2.357 -1.158 -4.001 1.00 44.03 C ATOM 93 C VAL A 6 1.579 -2.205 -4.791 1.00 52.21 C ATOM 94 O VAL A 6 1.746 -3.406 -4.582 1.00 34.41 O ATOM 95 CB VAL A 6 3.813 -1.130 -4.504 1.00 53.30 C ATOM 96 CG1 VAL A 6 4.479 -2.481 -4.292 1.00 13.53 C ATOM 97 CG2 VAL A 6 3.861 -0.726 -5.970 1.00 61.45 C ATOM 0 H VAL A 6 3.065 -1.996 -2.214 1.00 74.41 H new ATOM 0 HA VAL A 6 1.906 -0.178 -4.159 1.00 44.03 H new ATOM 0 HB VAL A 6 4.364 -0.387 -3.927 1.00 53.30 H new ATOM 0 HG11 VAL A 6 5.506 -2.441 -4.654 1.00 13.53 H new ATOM 0 HG12 VAL A 6 4.477 -2.725 -3.230 1.00 13.53 H new ATOM 0 HG13 VAL A 6 3.931 -3.247 -4.841 1.00 13.53 H new ATOM 0 HG21 VAL A 6 4.897 -0.711 -6.310 1.00 61.45 H new ATOM 0 HG22 VAL A 6 3.295 -1.443 -6.564 1.00 61.45 H new ATOM 0 HG23 VAL A 6 3.426 0.266 -6.088 1.00 61.45 H new ATOM 107 N TYR A 7 0.728 -1.739 -5.699 1.00 31.42 N ATOM 108 CA TYR A 7 -0.079 -2.635 -6.520 1.00 23.24 C ATOM 109 C TYR A 7 0.539 -2.810 -7.904 1.00 0.24 C ATOM 110 O TYR A 7 1.355 -2.005 -8.354 1.00 60.00 O ATOM 111 CB TYR A 7 -1.504 -2.096 -6.650 1.00 33.32 C ATOM 112 CG TYR A 7 -2.424 -2.544 -5.537 1.00 31.41 C ATOM 113 CD1 TYR A 7 -2.566 -3.890 -5.225 1.00 4.04 C ATOM 114 CD2 TYR A 7 -3.153 -1.620 -4.797 1.00 63.31 C ATOM 115 CE1 TYR A 7 -3.406 -4.304 -4.210 1.00 32.44 C ATOM 116 CE2 TYR A 7 -3.994 -2.025 -3.779 1.00 33.21 C ATOM 117 CZ TYR A 7 -4.118 -3.368 -3.490 1.00 14.12 C ATOM 118 OH TYR A 7 -4.955 -3.776 -2.477 1.00 2.03 O ATOM 0 H TYR A 7 0.579 -0.747 -5.885 1.00 31.42 H new ATOM 0 HA TYR A 7 -0.109 -3.608 -6.030 1.00 23.24 H new ATOM 0 HB2 TYR A 7 -1.471 -1.007 -6.667 1.00 33.32 H new ATOM 0 HB3 TYR A 7 -1.919 -2.417 -7.605 1.00 33.32 H new ATOM 0 HD1 TYR A 7 -2.010 -4.626 -5.786 1.00 4.04 H new ATOM 0 HD2 TYR A 7 -3.060 -0.568 -5.022 1.00 63.31 H new ATOM 0 HE1 TYR A 7 -3.505 -5.355 -3.981 1.00 32.44 H new ATOM 0 HE2 TYR A 7 -4.552 -1.294 -3.212 1.00 33.21 H new ATOM 0 HH TYR A 7 -5.381 -2.993 -2.069 1.00 2.03 H new ATOM 128 N PRO A 8 0.141 -3.888 -8.596 1.00 44.23 N ATOM 129 CA PRO A 8 0.643 -4.195 -9.939 1.00 55.14 C ATOM 130 C PRO A 8 0.131 -3.212 -10.987 1.00 11.22 C ATOM 131 O PRO A 8 0.705 -3.088 -12.068 1.00 54.34 O ATOM 132 CB PRO A 8 0.094 -5.597 -10.210 1.00 70.43 C ATOM 133 CG PRO A 8 -1.118 -5.703 -9.352 1.00 15.31 C ATOM 134 CD PRO A 8 -0.827 -4.890 -8.120 1.00 52.24 C ATOM 0 HA PRO A 8 1.730 -4.129 -9.993 1.00 55.14 H new ATOM 0 HB2 PRO A 8 -0.154 -5.728 -11.263 1.00 70.43 H new ATOM 0 HB3 PRO A 8 0.826 -6.364 -9.957 1.00 70.43 H new ATOM 0 HG2 PRO A 8 -1.998 -5.323 -9.871 1.00 15.31 H new ATOM 0 HG3 PRO A 8 -1.324 -6.742 -9.094 1.00 15.31 H new ATOM 0 HD2 PRO A 8 -1.729 -4.422 -7.725 1.00 52.24 H new ATOM 0 HD3 PRO A 8 -0.410 -5.504 -7.322 1.00 52.24 H new ATOM 142 N ASN A 9 -0.953 -2.514 -10.659 1.00 23.41 N ATOM 143 CA ASN A 9 -1.542 -1.542 -11.573 1.00 5.33 C ATOM 144 C ASN A 9 -0.625 -0.334 -11.746 1.00 12.34 C ATOM 145 O ASN A 9 -0.744 0.415 -12.714 1.00 53.13 O ATOM 146 CB ASN A 9 -2.909 -1.089 -11.056 1.00 65.31 C ATOM 147 CG ASN A 9 -3.821 -2.257 -10.735 1.00 12.13 C ATOM 148 OD1 ASN A 9 -4.066 -2.567 -9.569 1.00 42.53 O ATOM 149 ND2 ASN A 9 -4.330 -2.913 -11.772 1.00 43.14 N ATOM 0 H ASN A 9 -1.440 -2.604 -9.768 1.00 23.41 H new ATOM 0 HA ASN A 9 -1.669 -2.022 -12.543 1.00 5.33 H new ATOM 0 HB2 ASN A 9 -2.773 -0.481 -10.162 1.00 65.31 H new ATOM 0 HB3 ASN A 9 -3.385 -0.454 -11.803 1.00 65.31 H new ATOM 0 HD21 ASN A 9 -4.951 -3.708 -11.618 1.00 43.14 H new ATOM 0 HD22 ASN A 9 -4.100 -2.622 -12.722 1.00 43.14 H new ATOM 156 N GLY A 10 0.290 -0.152 -10.798 1.00 50.31 N ATOM 157 CA GLY A 10 1.213 0.966 -10.865 1.00 25.04 C ATOM 158 C GLY A 10 0.878 2.056 -9.866 1.00 32.45 C ATOM 159 O GLY A 10 1.494 3.121 -9.868 1.00 44.25 O ATOM 0 H GLY A 10 0.408 -0.758 -9.986 1.00 50.31 H new ATOM 0 HA2 GLY A 10 2.226 0.608 -10.681 1.00 25.04 H new ATOM 0 HA3 GLY A 10 1.200 1.384 -11.872 1.00 25.04 H new ATOM 163 N SER A 11 -0.103 1.789 -9.009 1.00 71.23 N ATOM 164 CA SER A 11 -0.523 2.756 -8.002 1.00 52.42 C ATOM 165 C SER A 11 -0.268 2.224 -6.596 1.00 52.33 C ATOM 166 O SER A 11 0.055 1.050 -6.414 1.00 62.33 O ATOM 167 CB SER A 11 -2.007 3.090 -8.173 1.00 64.53 C ATOM 168 OG SER A 11 -2.297 4.389 -7.687 1.00 21.55 O ATOM 0 H SER A 11 -0.622 0.911 -8.992 1.00 71.23 H new ATOM 0 HA SER A 11 0.065 3.664 -8.139 1.00 52.42 H new ATOM 0 HB2 SER A 11 -2.279 3.023 -9.226 1.00 64.53 H new ATOM 0 HB3 SER A 11 -2.612 2.356 -7.641 1.00 64.53 H new ATOM 0 HG SER A 11 -3.251 4.579 -7.809 1.00 21.55 H new ATOM 174 N ILE A 12 -0.417 3.095 -5.604 1.00 41.21 N ATOM 175 CA ILE A 12 -0.204 2.714 -4.214 1.00 23.34 C ATOM 176 C ILE A 12 -1.509 2.750 -3.427 1.00 53.33 C ATOM 177 O ILE A 12 -2.405 3.540 -3.728 1.00 52.44 O ATOM 178 CB ILE A 12 0.823 3.634 -3.528 1.00 20.53 C ATOM 179 CG1 ILE A 12 0.455 5.102 -3.754 1.00 40.02 C ATOM 180 CG2 ILE A 12 2.223 3.347 -4.048 1.00 64.40 C ATOM 181 CD1 ILE A 12 1.410 6.073 -3.094 1.00 71.44 C ATOM 0 H ILE A 12 -0.685 4.070 -5.738 1.00 41.21 H new ATOM 0 HA ILE A 12 0.183 1.695 -4.223 1.00 23.34 H new ATOM 0 HB ILE A 12 0.808 3.435 -2.456 1.00 20.53 H new ATOM 0 HG12 ILE A 12 0.430 5.301 -4.825 1.00 40.02 H new ATOM 0 HG13 ILE A 12 -0.551 5.279 -3.373 1.00 40.02 H new ATOM 0 HG21 ILE A 12 2.937 4.005 -3.553 1.00 64.40 H new ATOM 0 HG22 ILE A 12 2.483 2.309 -3.840 1.00 64.40 H new ATOM 0 HG23 ILE A 12 2.254 3.521 -5.124 1.00 64.40 H new ATOM 0 HD11 ILE A 12 1.088 7.094 -3.296 1.00 71.44 H new ATOM 0 HD12 ILE A 12 1.418 5.901 -2.018 1.00 71.44 H new ATOM 0 HD13 ILE A 12 2.414 5.924 -3.492 1.00 71.44 H new ATOM 193 N SER A 13 -1.611 1.893 -2.417 1.00 4.25 N ATOM 194 CA SER A 13 -2.808 1.827 -1.587 1.00 70.10 C ATOM 195 C SER A 13 -2.870 3.012 -0.629 1.00 33.22 C ATOM 196 O SER A 13 -2.014 3.895 -0.659 1.00 33.24 O ATOM 197 CB SER A 13 -2.835 0.516 -0.799 1.00 55.20 C ATOM 198 OG SER A 13 -2.620 -0.596 -1.650 1.00 54.00 O ATOM 0 H SER A 13 -0.879 1.234 -2.153 1.00 4.25 H new ATOM 0 HA SER A 13 -3.678 1.867 -2.242 1.00 70.10 H new ATOM 0 HB2 SER A 13 -2.069 0.538 -0.024 1.00 55.20 H new ATOM 0 HB3 SER A 13 -3.796 0.411 -0.294 1.00 55.20 H new ATOM 0 HG SER A 13 -3.296 -0.600 -2.360 1.00 54.00 H new ATOM 204 N ASP A 14 -3.892 3.022 0.222 1.00 25.23 N ATOM 205 CA ASP A 14 -4.067 4.097 1.192 1.00 41.14 C ATOM 206 C ASP A 14 -4.009 3.558 2.617 1.00 20.33 C ATOM 207 O ASP A 14 -3.094 3.878 3.377 1.00 53.53 O ATOM 208 CB ASP A 14 -5.400 4.812 0.958 1.00 65.25 C ATOM 209 CG ASP A 14 -5.497 6.119 1.719 1.00 43.12 C ATOM 210 OD1 ASP A 14 -5.136 6.138 2.914 1.00 74.30 O ATOM 211 OD2 ASP A 14 -5.933 7.124 1.118 1.00 63.50 O ATOM 0 H ASP A 14 -4.610 2.299 0.259 1.00 25.23 H new ATOM 0 HA ASP A 14 -3.253 4.809 1.059 1.00 41.14 H new ATOM 0 HB2 ASP A 14 -5.523 5.005 -0.108 1.00 65.25 H new ATOM 0 HB3 ASP A 14 -6.218 4.158 1.260 1.00 65.25 H new ATOM 216 N TYR A 15 -4.991 2.738 2.975 1.00 33.02 N ATOM 217 CA TYR A 15 -5.054 2.157 4.311 1.00 51.33 C ATOM 218 C TYR A 15 -4.039 1.029 4.463 1.00 64.14 C ATOM 219 O TYR A 15 -3.836 0.233 3.546 1.00 70.23 O ATOM 220 CB TYR A 15 -6.462 1.633 4.596 1.00 71.31 C ATOM 221 CG TYR A 15 -6.724 1.367 6.061 1.00 72.03 C ATOM 222 CD1 TYR A 15 -6.468 2.338 7.020 1.00 14.44 C ATOM 223 CD2 TYR A 15 -7.227 0.143 6.486 1.00 15.31 C ATOM 224 CE1 TYR A 15 -6.705 2.100 8.361 1.00 51.44 C ATOM 225 CE2 TYR A 15 -7.469 -0.104 7.824 1.00 1.54 C ATOM 226 CZ TYR A 15 -7.206 0.877 8.756 1.00 5.45 C ATOM 227 OH TYR A 15 -7.444 0.635 10.090 1.00 32.31 O ATOM 0 H TYR A 15 -5.755 2.461 2.358 1.00 33.02 H new ATOM 0 HA TYR A 15 -4.812 2.939 5.031 1.00 51.33 H new ATOM 0 HB2 TYR A 15 -7.191 2.357 4.231 1.00 71.31 H new ATOM 0 HB3 TYR A 15 -6.618 0.712 4.034 1.00 71.31 H new ATOM 0 HD1 TYR A 15 -6.077 3.297 6.713 1.00 14.44 H new ATOM 0 HD2 TYR A 15 -7.432 -0.628 5.758 1.00 15.31 H new ATOM 0 HE1 TYR A 15 -6.499 2.866 9.094 1.00 51.44 H new ATOM 0 HE2 TYR A 15 -7.862 -1.060 8.138 1.00 1.54 H new ATOM 0 HH TYR A 15 -7.797 -0.273 10.200 1.00 32.31 H new ATOM 237 N CYS A 16 -3.402 0.968 5.627 1.00 43.01 N ATOM 238 CA CYS A 16 -2.406 -0.061 5.902 1.00 34.44 C ATOM 239 C CYS A 16 -2.810 -0.898 7.113 1.00 61.00 C ATOM 240 O CYS A 16 -3.311 -0.371 8.105 1.00 1.21 O ATOM 241 CB CYS A 16 -1.037 0.575 6.142 1.00 25.24 C ATOM 242 SG CYS A 16 -1.020 1.825 7.467 1.00 41.21 S ATOM 0 H CYS A 16 -3.558 1.620 6.396 1.00 43.01 H new ATOM 0 HA CYS A 16 -2.347 -0.716 5.032 1.00 34.44 H new ATOM 0 HB2 CYS A 16 -0.322 -0.210 6.388 1.00 25.24 H new ATOM 0 HB3 CYS A 16 -0.696 1.038 5.216 1.00 25.24 H new ATOM 247 N GLU A 17 -2.587 -2.206 7.022 1.00 40.11 N ATOM 248 CA GLU A 17 -2.928 -3.116 8.110 1.00 53.22 C ATOM 249 C GLU A 17 -1.790 -3.204 9.123 1.00 40.52 C ATOM 250 O GLU A 17 -0.615 -3.121 8.762 1.00 52.55 O ATOM 251 CB GLU A 17 -3.246 -4.508 7.560 1.00 1.01 C ATOM 252 CG GLU A 17 -4.367 -4.516 6.535 1.00 71.32 C ATOM 253 CD GLU A 17 -4.938 -5.902 6.307 1.00 63.23 C ATOM 254 OE1 GLU A 17 -4.261 -6.724 5.654 1.00 2.42 O ATOM 255 OE2 GLU A 17 -6.063 -6.165 6.782 1.00 51.05 O ATOM 0 H GLU A 17 -2.172 -2.659 6.207 1.00 40.11 H new ATOM 0 HA GLU A 17 -3.810 -2.723 8.615 1.00 53.22 H new ATOM 0 HB2 GLU A 17 -2.347 -4.924 7.106 1.00 1.01 H new ATOM 0 HB3 GLU A 17 -3.517 -5.163 8.388 1.00 1.01 H new ATOM 0 HG2 GLU A 17 -5.163 -3.849 6.867 1.00 71.32 H new ATOM 0 HG3 GLU A 17 -3.993 -4.121 5.590 1.00 71.32 H new ATOM 262 N TYR A 18 -2.146 -3.371 10.391 1.00 64.52 N ATOM 263 CA TYR A 18 -1.155 -3.469 11.456 1.00 11.20 C ATOM 264 C TYR A 18 -1.243 -4.819 12.161 1.00 42.44 C ATOM 265 O TYR A 18 -0.525 -5.074 13.127 1.00 55.34 O ATOM 266 CB TYR A 18 -1.352 -2.339 12.468 1.00 21.25 C ATOM 267 CG TYR A 18 -2.666 -2.417 13.214 1.00 51.42 C ATOM 268 CD1 TYR A 18 -3.849 -1.994 12.621 1.00 33.14 C ATOM 269 CD2 TYR A 18 -2.723 -2.912 14.511 1.00 55.35 C ATOM 270 CE1 TYR A 18 -5.052 -2.062 13.299 1.00 63.22 C ATOM 271 CE2 TYR A 18 -3.921 -2.985 15.195 1.00 62.32 C ATOM 272 CZ TYR A 18 -5.082 -2.559 14.586 1.00 62.25 C ATOM 273 OH TYR A 18 -6.277 -2.630 15.263 1.00 14.31 O ATOM 0 H TYR A 18 -3.113 -3.441 10.707 1.00 64.52 H new ATOM 0 HA TYR A 18 -0.166 -3.379 11.007 1.00 11.20 H new ATOM 0 HB2 TYR A 18 -0.533 -2.360 13.187 1.00 21.25 H new ATOM 0 HB3 TYR A 18 -1.295 -1.383 11.948 1.00 21.25 H new ATOM 0 HD1 TYR A 18 -3.829 -1.606 11.613 1.00 33.14 H new ATOM 0 HD2 TYR A 18 -1.816 -3.245 14.992 1.00 55.35 H new ATOM 0 HE1 TYR A 18 -5.963 -1.728 12.824 1.00 63.22 H new ATOM 0 HE2 TYR A 18 -3.948 -3.374 16.202 1.00 62.32 H new ATOM 0 HH TYR A 18 -6.125 -3.004 16.156 1.00 14.31 H new TER 283 TYR A 18