USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 154 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 CYS N :NH3+ 142:sc= 0.302 (180deg=-0.857) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.49 X(o=-2.5,f=-2.9!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.034 X(o=-0.034,f=-0.13) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.414 2.872 0.151 1.00 61.33 N ATOM 2 CA CYS A 1 0.695 2.141 -0.451 1.00 21.04 C ATOM 3 C CYS A 1 1.677 3.098 -1.121 1.00 21.42 C ATOM 4 O CYS A 1 1.746 3.198 -2.346 1.00 4.21 O ATOM 5 CB CYS A 1 0.172 1.130 -1.473 1.00 44.22 C ATOM 6 SG CYS A 1 -1.141 0.040 -0.837 1.00 13.31 S ATOM 0 H1 CYS A 1 -1.295 2.336 0.019 1.00 61.33 H new ATOM 0 H2 CYS A 1 -0.235 2.999 1.167 1.00 61.33 H new ATOM 0 H3 CYS A 1 -0.504 3.803 -0.304 1.00 61.33 H new ATOM 0 HA CYS A 1 1.219 1.607 0.342 1.00 21.04 H new ATOM 0 HB2 CYS A 1 -0.208 1.670 -2.341 1.00 44.22 H new ATOM 0 HB3 CYS A 1 1.004 0.516 -1.819 1.00 44.22 H new ATOM 11 N PRO A 2 2.456 3.818 -0.299 1.00 74.43 N ATOM 12 CA PRO A 2 3.448 4.778 -0.790 1.00 5.24 C ATOM 13 C PRO A 2 4.630 4.095 -1.470 1.00 31.34 C ATOM 14 O PRO A 2 5.214 4.634 -2.410 1.00 32.31 O ATOM 15 CB PRO A 2 3.906 5.496 0.483 1.00 52.14 C ATOM 16 CG PRO A 2 3.650 4.522 1.580 1.00 24.51 C ATOM 17 CD PRO A 2 2.427 3.749 1.171 1.00 31.23 C ATOM 0 HA PRO A 2 3.031 5.444 -1.546 1.00 5.24 H new ATOM 0 HB2 PRO A 2 4.961 5.763 0.429 1.00 52.14 H new ATOM 0 HB3 PRO A 2 3.351 6.421 0.637 1.00 52.14 H new ATOM 0 HG2 PRO A 2 4.503 3.858 1.719 1.00 24.51 H new ATOM 0 HG3 PRO A 2 3.488 5.035 2.528 1.00 24.51 H new ATOM 0 HD2 PRO A 2 2.465 2.719 1.526 1.00 31.23 H new ATOM 0 HD3 PRO A 2 1.517 4.192 1.576 1.00 31.23 H new ATOM 25 N ASP A 3 4.976 2.906 -0.989 1.00 24.13 N ATOM 26 CA ASP A 3 6.088 2.148 -1.552 1.00 32.24 C ATOM 27 C ASP A 3 5.952 2.028 -3.066 1.00 74.53 C ATOM 28 O ASP A 3 4.866 2.169 -3.630 1.00 21.23 O ATOM 29 CB ASP A 3 6.155 0.756 -0.921 1.00 11.00 C ATOM 30 CG ASP A 3 4.781 0.158 -0.691 1.00 30.14 C ATOM 31 OD1 ASP A 3 4.402 -0.765 -1.442 1.00 33.01 O ATOM 32 OD2 ASP A 3 4.085 0.612 0.241 1.00 4.15 O ATOM 0 H ASP A 3 4.503 2.446 -0.211 1.00 24.13 H new ATOM 0 HA ASP A 3 7.011 2.684 -1.330 1.00 32.24 H new ATOM 0 HB2 ASP A 3 6.732 0.095 -1.567 1.00 11.00 H new ATOM 0 HB3 ASP A 3 6.686 0.816 0.029 1.00 11.00 H new ATOM 37 N PRO A 4 7.079 1.761 -3.743 1.00 12.42 N ATOM 38 CA PRO A 4 7.111 1.617 -5.201 1.00 63.02 C ATOM 39 C PRO A 4 6.412 0.347 -5.674 1.00 12.13 C ATOM 40 O PRO A 4 6.126 -0.549 -4.879 1.00 0.30 O ATOM 41 CB PRO A 4 8.608 1.553 -5.518 1.00 35.20 C ATOM 42 CG PRO A 4 9.238 1.042 -4.269 1.00 33.44 C ATOM 43 CD PRO A 4 8.408 1.581 -3.136 1.00 23.40 C ATOM 0 HA PRO A 4 6.589 2.432 -5.702 1.00 63.02 H new ATOM 0 HB2 PRO A 4 8.806 0.891 -6.361 1.00 35.20 H new ATOM 0 HB3 PRO A 4 8.998 2.535 -5.785 1.00 35.20 H new ATOM 0 HG2 PRO A 4 9.253 -0.048 -4.257 1.00 33.44 H new ATOM 0 HG3 PRO A 4 10.272 1.376 -4.189 1.00 33.44 H new ATOM 0 HD2 PRO A 4 8.376 0.887 -2.296 1.00 23.40 H new ATOM 0 HD3 PRO A 4 8.808 2.522 -2.757 1.00 23.40 H new ATOM 51 N VAL A 5 6.139 0.276 -6.973 1.00 32.44 N ATOM 52 CA VAL A 5 5.474 -0.886 -7.551 1.00 40.13 C ATOM 53 C VAL A 5 6.230 -2.170 -7.228 1.00 43.43 C ATOM 54 O VAL A 5 7.413 -2.302 -7.544 1.00 71.02 O ATOM 55 CB VAL A 5 5.341 -0.752 -9.080 1.00 34.50 C ATOM 56 CG1 VAL A 5 6.702 -0.520 -9.717 1.00 3.33 C ATOM 57 CG2 VAL A 5 4.673 -1.987 -9.666 1.00 20.41 C ATOM 0 H VAL A 5 6.368 1.009 -7.645 1.00 32.44 H new ATOM 0 HA VAL A 5 4.479 -0.934 -7.109 1.00 40.13 H new ATOM 0 HB VAL A 5 4.713 0.112 -9.298 1.00 34.50 H new ATOM 0 HG11 VAL A 5 6.587 -0.428 -10.797 1.00 3.33 H new ATOM 0 HG12 VAL A 5 7.139 0.396 -9.319 1.00 3.33 H new ATOM 0 HG13 VAL A 5 7.357 -1.362 -9.492 1.00 3.33 H new ATOM 0 HG21 VAL A 5 4.587 -1.876 -10.747 1.00 20.41 H new ATOM 0 HG22 VAL A 5 5.273 -2.868 -9.439 1.00 20.41 H new ATOM 0 HG23 VAL A 5 3.680 -2.103 -9.233 1.00 20.41 H new ATOM 67 N TYR A 6 5.540 -3.113 -6.597 1.00 62.25 N ATOM 68 CA TYR A 6 6.147 -4.387 -6.229 1.00 41.15 C ATOM 69 C TYR A 6 5.426 -5.549 -6.905 1.00 62.33 C ATOM 70 O TYR A 6 4.206 -5.527 -7.073 1.00 3.05 O ATOM 71 CB TYR A 6 6.120 -4.569 -4.711 1.00 12.10 C ATOM 72 CG TYR A 6 7.202 -3.798 -3.989 1.00 61.22 C ATOM 73 CD1 TYR A 6 6.899 -2.994 -2.897 1.00 71.22 C ATOM 74 CD2 TYR A 6 8.527 -3.873 -4.400 1.00 3.05 C ATOM 75 CE1 TYR A 6 7.884 -2.288 -2.235 1.00 1.41 C ATOM 76 CE2 TYR A 6 9.519 -3.171 -3.742 1.00 62.25 C ATOM 77 CZ TYR A 6 9.193 -2.380 -2.661 1.00 53.30 C ATOM 78 OH TYR A 6 10.178 -1.678 -2.005 1.00 13.13 O ATOM 0 H TYR A 6 4.560 -3.020 -6.330 1.00 62.25 H new ATOM 0 HA TYR A 6 7.183 -4.379 -6.569 1.00 41.15 H new ATOM 0 HB2 TYR A 6 5.147 -4.254 -4.333 1.00 12.10 H new ATOM 0 HB3 TYR A 6 6.224 -5.629 -4.479 1.00 12.10 H new ATOM 0 HD1 TYR A 6 5.876 -2.920 -2.560 1.00 71.22 H new ATOM 0 HD2 TYR A 6 8.786 -4.490 -5.248 1.00 3.05 H new ATOM 0 HE1 TYR A 6 7.631 -1.667 -1.388 1.00 1.41 H new ATOM 0 HE2 TYR A 6 10.545 -3.242 -4.073 1.00 62.25 H new ATOM 0 HH TYR A 6 11.043 -1.854 -2.430 1.00 13.13 H new ATOM 88 N THR A 7 6.190 -6.566 -7.292 1.00 61.32 N ATOM 89 CA THR A 7 5.627 -7.738 -7.950 1.00 73.32 C ATOM 90 C THR A 7 4.492 -8.338 -7.128 1.00 55.22 C ATOM 91 O THR A 7 4.674 -8.691 -5.963 1.00 3.54 O ATOM 92 CB THR A 7 6.699 -8.818 -8.189 1.00 33.44 C ATOM 93 OG1 THR A 7 6.077 -10.048 -8.580 1.00 41.51 O ATOM 94 CG2 THR A 7 7.530 -9.042 -6.934 1.00 42.34 C ATOM 0 H THR A 7 7.201 -6.601 -7.161 1.00 61.32 H new ATOM 0 HA THR A 7 5.238 -7.404 -8.912 1.00 73.32 H new ATOM 0 HB THR A 7 7.358 -8.474 -8.987 1.00 33.44 H new ATOM 0 HG1 THR A 7 6.765 -10.729 -8.732 1.00 41.51 H new ATOM 0 HG21 THR A 7 8.280 -9.809 -7.127 1.00 42.34 H new ATOM 0 HG22 THR A 7 8.025 -8.112 -6.655 1.00 42.34 H new ATOM 0 HG23 THR A 7 6.881 -9.366 -6.121 1.00 42.34 H new ATOM 102 N CYS A 8 3.319 -8.451 -7.742 1.00 74.42 N ATOM 103 CA CYS A 8 2.153 -9.009 -7.068 1.00 14.13 C ATOM 104 C CYS A 8 1.165 -9.587 -8.077 1.00 52.21 C ATOM 105 O CYS A 8 1.362 -9.477 -9.287 1.00 43.53 O ATOM 106 CB CYS A 8 1.465 -7.935 -6.222 1.00 30.31 C ATOM 107 SG CYS A 8 2.080 -7.830 -4.510 1.00 43.15 S ATOM 0 H CYS A 8 3.151 -8.163 -8.706 1.00 74.42 H new ATOM 0 HA CYS A 8 2.492 -9.814 -6.417 1.00 14.13 H new ATOM 0 HB2 CYS A 8 1.598 -6.967 -6.705 1.00 30.31 H new ATOM 0 HB3 CYS A 8 0.394 -8.136 -6.200 1.00 30.31 H new ATOM 112 N ARG A 9 0.102 -10.202 -7.570 1.00 74.54 N ATOM 113 CA ARG A 9 -0.916 -10.799 -8.427 1.00 15.51 C ATOM 114 C ARG A 9 -2.195 -9.966 -8.411 1.00 74.23 C ATOM 115 O ARG A 9 -2.456 -9.201 -7.483 1.00 21.14 O ATOM 116 CB ARG A 9 -1.220 -12.228 -7.975 1.00 72.23 C ATOM 117 CG ARG A 9 -0.170 -13.239 -8.406 1.00 72.13 C ATOM 118 CD ARG A 9 -0.211 -13.479 -9.907 1.00 44.44 C ATOM 119 NE ARG A 9 -1.417 -14.194 -10.315 1.00 64.32 N ATOM 120 CZ ARG A 9 -1.661 -14.569 -11.566 1.00 32.32 C ATOM 121 NH1 ARG A 9 -0.787 -14.298 -12.526 1.00 35.34 N ATOM 122 NH2 ARG A 9 -2.782 -15.217 -11.858 1.00 65.34 N ATOM 0 H ARG A 9 -0.077 -10.300 -6.571 1.00 74.54 H new ATOM 0 HA ARG A 9 -0.530 -10.823 -9.446 1.00 15.51 H new ATOM 0 HB2 ARG A 9 -1.305 -12.246 -6.888 1.00 72.23 H new ATOM 0 HB3 ARG A 9 -2.188 -12.529 -8.376 1.00 72.23 H new ATOM 0 HG2 ARG A 9 0.819 -12.882 -8.120 1.00 72.13 H new ATOM 0 HG3 ARG A 9 -0.333 -14.180 -7.881 1.00 72.13 H new ATOM 0 HD2 ARG A 9 -0.163 -12.523 -10.428 1.00 44.44 H new ATOM 0 HD3 ARG A 9 0.668 -14.050 -10.207 1.00 44.44 H new ATOM 0 HE ARG A 9 -2.110 -14.418 -9.601 1.00 64.32 H new ATOM 0 HH11 ARG A 9 0.075 -13.800 -12.305 1.00 35.34 H new ATOM 0 HH12 ARG A 9 -0.977 -14.587 -13.485 1.00 35.34 H new ATOM 0 HH21 ARG A 9 -3.456 -15.427 -11.122 1.00 65.34 H new ATOM 0 HH22 ARG A 9 -2.969 -15.505 -12.818 1.00 65.34 H new ATOM 136 N PRO A 10 -3.013 -10.117 -9.464 1.00 21.32 N ATOM 137 CA PRO A 10 -4.278 -9.388 -9.595 1.00 22.13 C ATOM 138 C PRO A 10 -5.324 -9.858 -8.590 1.00 54.11 C ATOM 139 O PRO A 10 -5.246 -10.971 -8.072 1.00 1.00 O ATOM 140 CB PRO A 10 -4.726 -9.709 -11.023 1.00 2.51 C ATOM 141 CG PRO A 10 -4.079 -11.013 -11.339 1.00 41.32 C ATOM 142 CD PRO A 10 -2.766 -11.012 -10.607 1.00 45.10 C ATOM 0 HA PRO A 10 -4.157 -8.322 -9.401 1.00 22.13 H new ATOM 0 HB2 PRO A 10 -5.812 -9.779 -11.091 1.00 2.51 H new ATOM 0 HB3 PRO A 10 -4.412 -8.932 -11.720 1.00 2.51 H new ATOM 0 HG2 PRO A 10 -4.704 -11.847 -11.018 1.00 41.32 H new ATOM 0 HG3 PRO A 10 -3.927 -11.123 -12.413 1.00 41.32 H new ATOM 0 HD2 PRO A 10 -2.488 -12.014 -10.280 1.00 45.10 H new ATOM 0 HD3 PRO A 10 -1.955 -10.645 -11.237 1.00 45.10 H new ATOM 150 N GLY A 11 -6.305 -9.002 -8.320 1.00 0.45 N ATOM 151 CA GLY A 11 -7.353 -9.348 -7.378 1.00 15.01 C ATOM 152 C GLY A 11 -6.988 -9.000 -5.949 1.00 5.52 C ATOM 153 O GLY A 11 -7.780 -8.391 -5.230 1.00 23.00 O ATOM 0 H GLY A 11 -6.392 -8.075 -8.737 1.00 0.45 H new ATOM 0 HA2 GLY A 11 -8.270 -8.827 -7.652 1.00 15.01 H new ATOM 0 HA3 GLY A 11 -7.561 -10.416 -7.447 1.00 15.01 H new ATOM 157 N GLN A 12 -5.785 -9.387 -5.536 1.00 72.50 N ATOM 158 CA GLN A 12 -5.318 -9.114 -4.182 1.00 62.02 C ATOM 159 C GLN A 12 -5.179 -7.614 -3.947 1.00 10.41 C ATOM 160 O GLN A 12 -4.522 -6.911 -4.716 1.00 75.25 O ATOM 161 CB GLN A 12 -3.977 -9.808 -3.933 1.00 14.51 C ATOM 162 CG GLN A 12 -4.073 -11.324 -3.904 1.00 32.42 C ATOM 163 CD GLN A 12 -4.821 -11.839 -2.689 1.00 42.34 C ATOM 164 OE1 GLN A 12 -4.214 -12.224 -1.690 1.00 22.42 O ATOM 165 NE2 GLN A 12 -6.146 -11.847 -2.769 1.00 52.04 N ATOM 0 H GLN A 12 -5.117 -9.890 -6.119 1.00 72.50 H new ATOM 0 HA GLN A 12 -6.057 -9.506 -3.483 1.00 62.02 H new ATOM 0 HB2 GLN A 12 -3.274 -9.512 -4.711 1.00 14.51 H new ATOM 0 HB3 GLN A 12 -3.568 -9.460 -2.985 1.00 14.51 H new ATOM 0 HG2 GLN A 12 -4.574 -11.670 -4.808 1.00 32.42 H new ATOM 0 HG3 GLN A 12 -3.069 -11.748 -3.914 1.00 32.42 H new ATOM 0 HE21 GLN A 12 -6.608 -11.518 -3.617 1.00 52.04 H new ATOM 0 HE22 GLN A 12 -6.702 -12.182 -1.982 1.00 52.04 H new ATOM 174 N THR A 13 -5.802 -7.127 -2.878 1.00 0.11 N ATOM 175 CA THR A 13 -5.749 -5.710 -2.542 1.00 14.21 C ATOM 176 C THR A 13 -4.482 -5.376 -1.764 1.00 1.13 C ATOM 177 O THR A 13 -4.002 -6.180 -0.964 1.00 60.00 O ATOM 178 CB THR A 13 -6.975 -5.283 -1.712 1.00 30.40 C ATOM 179 OG1 THR A 13 -6.996 -3.859 -1.565 1.00 62.12 O ATOM 180 CG2 THR A 13 -6.954 -5.939 -0.340 1.00 31.54 C ATOM 0 H THR A 13 -6.349 -7.694 -2.230 1.00 0.11 H new ATOM 0 HA THR A 13 -5.748 -5.162 -3.484 1.00 14.21 H new ATOM 0 HB THR A 13 -7.873 -5.606 -2.239 1.00 30.40 H new ATOM 0 HG1 THR A 13 -7.779 -3.596 -1.038 1.00 62.12 H new ATOM 0 HG21 THR A 13 -7.829 -5.623 0.228 1.00 31.54 H new ATOM 0 HG22 THR A 13 -6.968 -7.023 -0.455 1.00 31.54 H new ATOM 0 HG23 THR A 13 -6.050 -5.642 0.191 1.00 31.54 H new ATOM 188 N CYS A 14 -3.944 -4.185 -2.002 1.00 5.42 N ATOM 189 CA CYS A 14 -2.731 -3.743 -1.323 1.00 71.31 C ATOM 190 C CYS A 14 -3.044 -3.260 0.090 1.00 20.43 C ATOM 191 O CYS A 14 -3.729 -2.255 0.277 1.00 13.42 O ATOM 192 CB CYS A 14 -2.055 -2.625 -2.118 1.00 40.51 C ATOM 193 SG CYS A 14 -0.638 -1.859 -1.267 1.00 30.03 S ATOM 0 H CYS A 14 -4.329 -3.508 -2.660 1.00 5.42 H new ATOM 0 HA CYS A 14 -2.052 -4.593 -1.255 1.00 71.31 H new ATOM 0 HB2 CYS A 14 -1.718 -3.026 -3.074 1.00 40.51 H new ATOM 0 HB3 CYS A 14 -2.793 -1.854 -2.339 1.00 40.51 H new ATOM 198 N CYS A 15 -2.537 -3.984 1.083 1.00 62.25 N ATOM 199 CA CYS A 15 -2.761 -3.631 2.479 1.00 31.42 C ATOM 200 C CYS A 15 -1.437 -3.405 3.203 1.00 64.24 C ATOM 201 O CYS A 15 -0.367 -3.695 2.666 1.00 51.31 O ATOM 202 CB CYS A 15 -3.558 -4.732 3.183 1.00 1.52 C ATOM 203 SG CYS A 15 -2.872 -6.405 2.961 1.00 11.50 S ATOM 0 H CYS A 15 -1.968 -4.819 0.946 1.00 62.25 H new ATOM 0 HA CYS A 15 -3.332 -2.703 2.506 1.00 31.42 H new ATOM 0 HB2 CYS A 15 -3.603 -4.508 4.249 1.00 1.52 H new ATOM 0 HB3 CYS A 15 -4.582 -4.719 2.811 1.00 1.52 H new ATOM 208 N ARG A 16 -1.517 -2.886 4.424 1.00 63.55 N ATOM 209 CA ARG A 16 -0.325 -2.621 5.220 1.00 11.53 C ATOM 210 C ARG A 16 -0.347 -3.426 6.516 1.00 2.43 C ATOM 211 O ARG A 16 0.141 -2.971 7.550 1.00 41.40 O ATOM 212 CB ARG A 16 -0.220 -1.127 5.537 1.00 62.55 C ATOM 213 CG ARG A 16 -1.564 -0.460 5.779 1.00 63.03 C ATOM 214 CD ARG A 16 -2.264 -1.044 6.996 1.00 54.15 C ATOM 215 NE ARG A 16 -1.482 -0.866 8.216 1.00 41.23 N ATOM 216 CZ ARG A 16 -1.863 -1.316 9.406 1.00 73.33 C ATOM 217 NH1 ARG A 16 -3.010 -1.969 9.535 1.00 54.52 N ATOM 218 NH2 ARG A 16 -1.096 -1.115 10.470 1.00 74.04 N ATOM 0 H ARG A 16 -2.394 -2.641 4.883 1.00 63.55 H new ATOM 0 HA ARG A 16 0.545 -2.925 4.638 1.00 11.53 H new ATOM 0 HB2 ARG A 16 0.406 -0.995 6.419 1.00 62.55 H new ATOM 0 HB3 ARG A 16 0.283 -0.623 4.711 1.00 62.55 H new ATOM 0 HG2 ARG A 16 -1.420 0.611 5.920 1.00 63.03 H new ATOM 0 HG3 ARG A 16 -2.196 -0.584 4.900 1.00 63.03 H new ATOM 0 HD2 ARG A 16 -3.237 -0.569 7.117 1.00 54.15 H new ATOM 0 HD3 ARG A 16 -2.446 -2.106 6.834 1.00 54.15 H new ATOM 0 HE ARG A 16 -0.594 -0.369 8.151 1.00 41.23 H new ATOM 0 HH11 ARG A 16 -3.602 -2.127 8.719 1.00 54.52 H new ATOM 0 HH12 ARG A 16 -3.301 -2.314 10.450 1.00 54.52 H new ATOM 0 HH21 ARG A 16 -0.213 -0.614 10.375 1.00 74.04 H new ATOM 0 HH22 ARG A 16 -1.390 -1.461 11.383 1.00 74.04 H new ATOM 232 N GLY A 17 -0.917 -4.625 6.453 1.00 71.14 N ATOM 233 CA GLY A 17 -0.993 -5.474 7.627 1.00 4.13 C ATOM 234 C GLY A 17 0.373 -5.782 8.209 1.00 11.50 C ATOM 235 O GLY A 17 0.718 -5.302 9.290 1.00 41.02 O ATOM 0 H GLY A 17 -1.328 -5.024 5.609 1.00 71.14 H new ATOM 0 HA2 GLY A 17 -1.606 -4.987 8.385 1.00 4.13 H new ATOM 0 HA3 GLY A 17 -1.492 -6.407 7.365 1.00 4.13 H new ATOM 239 N LEU A 18 1.152 -6.585 7.493 1.00 50.41 N ATOM 240 CA LEU A 18 2.488 -6.958 7.945 1.00 12.41 C ATOM 241 C LEU A 18 3.360 -5.722 8.146 1.00 74.14 C ATOM 242 O LEU A 18 3.026 -4.632 7.680 1.00 43.12 O ATOM 243 CB LEU A 18 3.145 -7.901 6.936 1.00 54.24 C ATOM 244 CG LEU A 18 2.303 -9.096 6.488 1.00 31.41 C ATOM 245 CD1 LEU A 18 2.994 -9.843 5.358 1.00 42.44 C ATOM 246 CD2 LEU A 18 2.036 -10.029 7.660 1.00 32.24 C ATOM 0 H LEU A 18 0.882 -6.990 6.597 1.00 50.41 H new ATOM 0 HA LEU A 18 2.391 -7.471 8.902 1.00 12.41 H new ATOM 0 HB2 LEU A 18 3.418 -7.323 6.053 1.00 54.24 H new ATOM 0 HB3 LEU A 18 4.071 -8.277 7.370 1.00 54.24 H new ATOM 0 HG LEU A 18 1.347 -8.724 6.119 1.00 31.41 H new ATOM 0 HD11 LEU A 18 2.380 -10.690 5.053 1.00 42.44 H new ATOM 0 HD12 LEU A 18 3.134 -9.172 4.510 1.00 42.44 H new ATOM 0 HD13 LEU A 18 3.964 -10.203 5.700 1.00 42.44 H new ATOM 0 HD21 LEU A 18 1.435 -10.874 7.323 1.00 32.24 H new ATOM 0 HD22 LEU A 18 2.983 -10.393 8.058 1.00 32.24 H new ATOM 0 HD23 LEU A 18 1.498 -9.489 8.439 1.00 32.24 H new ATOM 258 N HIS A 19 4.479 -5.900 8.840 1.00 60.30 N ATOM 259 CA HIS A 19 5.401 -4.800 9.100 1.00 71.23 C ATOM 260 C HIS A 19 5.733 -4.054 7.811 1.00 14.31 C ATOM 261 O HIS A 19 5.918 -2.838 7.817 1.00 42.53 O ATOM 262 CB HIS A 19 6.685 -5.324 9.744 1.00 14.02 C ATOM 263 CG HIS A 19 7.550 -4.245 10.319 1.00 14.12 C ATOM 264 ND1 HIS A 19 7.047 -3.181 11.038 1.00 4.12 N ATOM 265 CD2 HIS A 19 8.891 -4.070 10.279 1.00 23.44 C ATOM 266 CE1 HIS A 19 8.042 -2.398 11.414 1.00 5.43 C ATOM 267 NE2 HIS A 19 9.172 -2.915 10.967 1.00 62.41 N ATOM 0 H HIS A 19 4.770 -6.795 9.233 1.00 60.30 H new ATOM 0 HA HIS A 19 4.916 -4.106 9.787 1.00 71.23 H new ATOM 0 HB2 HIS A 19 6.424 -6.029 10.534 1.00 14.02 H new ATOM 0 HB3 HIS A 19 7.256 -5.877 8.999 1.00 14.02 H new ATOM 0 HD2 HIS A 19 9.607 -4.718 9.796 1.00 23.44 H new ATOM 0 HE1 HIS A 19 7.947 -1.489 11.989 1.00 5.43 H new ATOM 0 HE2 HIS A 19 10.102 -2.521 11.109 1.00 62.41 H new ATOM 275 N GLY A 20 5.806 -4.791 6.707 1.00 22.53 N ATOM 276 CA GLY A 20 6.117 -4.182 5.427 1.00 35.32 C ATOM 277 C GLY A 20 4.933 -4.189 4.480 1.00 63.43 C ATOM 278 O GLY A 20 4.205 -5.179 4.392 1.00 44.41 O ATOM 0 H GLY A 20 5.655 -5.799 6.676 1.00 22.53 H new ATOM 0 HA2 GLY A 20 6.445 -3.155 5.587 1.00 35.32 H new ATOM 0 HA3 GLY A 20 6.950 -4.714 4.967 1.00 35.32 H new ATOM 282 N TYR A 21 4.739 -3.084 3.770 1.00 3.50 N ATOM 283 CA TYR A 21 3.633 -2.965 2.827 1.00 3.53 C ATOM 284 C TYR A 21 3.611 -4.146 1.862 1.00 12.31 C ATOM 285 O TYR A 21 4.625 -4.485 1.255 1.00 63.33 O ATOM 286 CB TYR A 21 3.741 -1.654 2.045 1.00 20.42 C ATOM 287 CG TYR A 21 3.027 -0.496 2.704 1.00 50.43 C ATOM 288 CD1 TYR A 21 1.778 -0.081 2.259 1.00 52.35 C ATOM 289 CD2 TYR A 21 3.602 0.185 3.770 1.00 74.20 C ATOM 290 CE1 TYR A 21 1.122 0.978 2.856 1.00 32.15 C ATOM 291 CE2 TYR A 21 2.952 1.243 4.375 1.00 43.51 C ATOM 292 CZ TYR A 21 1.713 1.636 3.915 1.00 51.45 C ATOM 293 OH TYR A 21 1.064 2.691 4.514 1.00 55.55 O ATOM 0 H TYR A 21 5.333 -2.257 3.829 1.00 3.50 H new ATOM 0 HA TYR A 21 2.703 -2.966 3.395 1.00 3.53 H new ATOM 0 HB2 TYR A 21 4.794 -1.399 1.923 1.00 20.42 H new ATOM 0 HB3 TYR A 21 3.331 -1.802 1.046 1.00 20.42 H new ATOM 0 HD1 TYR A 21 1.312 -0.595 1.432 1.00 52.35 H new ATOM 0 HD2 TYR A 21 4.574 -0.118 4.132 1.00 74.20 H new ATOM 0 HE1 TYR A 21 0.152 1.289 2.496 1.00 32.15 H new ATOM 0 HE2 TYR A 21 3.412 1.760 5.204 1.00 43.51 H new ATOM 0 HH TYR A 21 1.616 3.043 5.244 1.00 55.55 H new ATOM 303 N GLY A 22 2.444 -4.768 1.726 1.00 73.22 N ATOM 304 CA GLY A 22 2.309 -5.904 0.833 1.00 32.41 C ATOM 305 C GLY A 22 0.907 -6.037 0.271 1.00 22.12 C ATOM 306 O GLY A 22 0.008 -5.282 0.642 1.00 74.40 O ATOM 0 H GLY A 22 1.590 -4.506 2.218 1.00 73.22 H new ATOM 0 HA2 GLY A 22 3.018 -5.803 0.012 1.00 32.41 H new ATOM 0 HA3 GLY A 22 2.570 -6.816 1.369 1.00 32.41 H new ATOM 310 N CYS A 23 0.720 -6.998 -0.627 1.00 43.14 N ATOM 311 CA CYS A 23 -0.581 -7.226 -1.244 1.00 61.20 C ATOM 312 C CYS A 23 -1.236 -8.484 -0.681 1.00 73.12 C ATOM 313 O CYS A 23 -0.631 -9.556 -0.659 1.00 72.45 O ATOM 314 CB CYS A 23 -0.435 -7.350 -2.762 1.00 3.40 C ATOM 315 SG CYS A 23 0.724 -8.651 -3.294 1.00 50.30 S ATOM 0 H CYS A 23 1.454 -7.632 -0.944 1.00 43.14 H new ATOM 0 HA CYS A 23 -1.218 -6.372 -1.016 1.00 61.20 H new ATOM 0 HB2 CYS A 23 -1.415 -7.552 -3.195 1.00 3.40 H new ATOM 0 HB3 CYS A 23 -0.100 -6.394 -3.163 1.00 3.40 H new ATOM 320 N CYS A 24 -2.477 -8.345 -0.227 1.00 32.23 N ATOM 321 CA CYS A 24 -3.216 -9.469 0.337 1.00 51.35 C ATOM 322 C CYS A 24 -4.498 -9.726 -0.451 1.00 23.33 C ATOM 323 O CYS A 24 -5.506 -10.156 0.110 1.00 50.10 O ATOM 324 CB CYS A 24 -3.552 -9.201 1.805 1.00 43.40 C ATOM 325 SG CYS A 24 -4.270 -7.555 2.115 1.00 31.51 S ATOM 0 H CYS A 24 -2.992 -7.465 -0.239 1.00 32.23 H new ATOM 0 HA CYS A 24 -2.585 -10.356 0.272 1.00 51.35 H new ATOM 0 HB2 CYS A 24 -4.252 -9.962 2.151 1.00 43.40 H new ATOM 0 HB3 CYS A 24 -2.645 -9.308 2.400 1.00 43.40 H new TER 330 CYS A 24