USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 109 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 Set 1.1: A 49 CYS SG : rot -6:sc= 0.0972 USER MOD Set 1.2: A 51 CYS SG : rot 180:sc= 0.1 USER MOD Set 2.1: A 35 CYS SG : rot 46:sc= 0.031 USER MOD Set 2.2: A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= -0.0619 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 CYS SG : rot -20:sc= -0.268 USER MOD Single : A 67 CYS SG : rot 6:sc=-0.00764 USER MOD ----------------------------------------------------------------- ATOM 44 N CYS A 35 -7.515 5.620 8.367 1.00 20.44 N ATOM 45 CA CYS A 35 -6.061 5.572 8.459 1.00 62.01 C ATOM 46 C CYS A 35 -5.459 6.965 8.299 1.00 23.54 C ATOM 47 O CYS A 35 -6.182 7.958 8.204 1.00 41.24 O ATOM 48 CB CYS A 35 -5.492 4.633 7.393 1.00 1.42 C ATOM 49 SG CYS A 35 -6.429 4.629 5.831 1.00 22.13 S ATOM 0 HA CYS A 35 -5.797 5.193 9.446 1.00 62.01 H new ATOM 0 HB2 CYS A 35 -4.461 4.919 7.185 1.00 1.42 H new ATOM 0 HB3 CYS A 35 -5.468 3.619 7.792 1.00 1.42 H new ATOM 0 HG CYS A 35 -6.684 5.853 5.475 1.00 22.13 H new ATOM 54 N SER A 36 -4.132 7.031 8.270 1.00 4.42 N ATOM 55 CA SER A 36 -3.433 8.302 8.125 1.00 52.32 C ATOM 56 C SER A 36 -2.719 8.379 6.778 1.00 5.55 C ATOM 57 O SER A 36 -1.754 9.125 6.616 1.00 35.00 O ATOM 58 CB SER A 36 -2.425 8.486 9.260 1.00 54.11 C ATOM 59 OG SER A 36 -1.644 7.317 9.445 1.00 31.33 O ATOM 0 H SER A 36 -3.519 6.219 8.345 1.00 4.42 H new ATOM 0 HA SER A 36 -4.172 9.102 8.171 1.00 52.32 H new ATOM 0 HB2 SER A 36 -1.773 9.331 9.038 1.00 54.11 H new ATOM 0 HB3 SER A 36 -2.952 8.724 10.184 1.00 54.11 H new ATOM 0 HG SER A 36 -1.006 7.462 10.175 1.00 31.33 H new ATOM 65 N CYS A 37 -3.201 7.601 5.816 1.00 54.54 N ATOM 66 CA CYS A 37 -2.612 7.578 4.483 1.00 25.54 C ATOM 67 C CYS A 37 -3.692 7.654 3.408 1.00 11.44 C ATOM 68 O CYS A 37 -3.536 8.350 2.403 1.00 42.02 O ATOM 69 CB CYS A 37 -1.777 6.310 4.293 1.00 33.45 C ATOM 70 SG CYS A 37 -2.083 5.024 5.546 1.00 20.21 S ATOM 0 H CYS A 37 -3.999 6.977 5.935 1.00 54.54 H new ATOM 0 HA CYS A 37 -1.965 8.450 4.385 1.00 25.54 H new ATOM 0 HB2 CYS A 37 -1.983 5.897 3.306 1.00 33.45 H new ATOM 0 HB3 CYS A 37 -0.720 6.577 4.313 1.00 33.45 H new ATOM 0 HG CYS A 37 -1.333 3.991 5.300 1.00 20.21 H new ATOM 75 N CYS A 38 -4.788 6.936 3.626 1.00 34.34 N ATOM 76 CA CYS A 38 -5.896 6.922 2.679 1.00 44.23 C ATOM 77 C CYS A 38 -7.137 7.574 3.282 1.00 32.51 C ATOM 78 O CYS A 38 -7.325 7.601 4.498 1.00 43.52 O ATOM 79 CB CYS A 38 -6.214 5.485 2.257 1.00 43.42 C ATOM 80 SG CYS A 38 -4.751 4.509 1.782 1.00 44.43 S ATOM 0 H CYS A 38 -4.933 6.355 4.452 1.00 34.34 H new ATOM 0 HA CYS A 38 -5.598 7.495 1.801 1.00 44.23 H new ATOM 0 HB2 CYS A 38 -6.723 4.981 3.078 1.00 43.42 H new ATOM 0 HB3 CYS A 38 -6.909 5.509 1.418 1.00 43.42 H new ATOM 0 HG CYS A 38 -5.121 3.309 1.444 1.00 44.43 H new ATOM 85 N PRO A 39 -8.005 8.110 2.412 1.00 60.15 N ATOM 86 CA PRO A 39 -9.243 8.770 2.834 1.00 73.20 C ATOM 87 C PRO A 39 -10.263 7.786 3.395 1.00 21.22 C ATOM 88 O PRO A 39 -9.984 6.593 3.524 1.00 54.31 O ATOM 89 CB PRO A 39 -9.766 9.404 1.543 1.00 71.41 C ATOM 90 CG PRO A 39 -9.188 8.571 0.451 1.00 22.55 C ATOM 91 CD PRO A 39 -7.845 8.112 0.947 1.00 73.22 C ATOM 0 HA PRO A 39 -9.069 9.487 3.637 1.00 73.20 H new ATOM 0 HB2 PRO A 39 -10.856 9.397 1.512 1.00 71.41 H new ATOM 0 HB3 PRO A 39 -9.451 10.444 1.457 1.00 71.41 H new ATOM 0 HG2 PRO A 39 -9.832 7.721 0.226 1.00 22.55 H new ATOM 0 HG3 PRO A 39 -9.088 9.148 -0.469 1.00 22.55 H new ATOM 0 HD2 PRO A 39 -7.594 7.121 0.569 1.00 73.22 H new ATOM 0 HD3 PRO A 39 -7.048 8.785 0.631 1.00 73.22 H new ATOM 99 N ALA A 40 -11.447 8.291 3.727 1.00 21.34 N ATOM 100 CA ALA A 40 -12.509 7.454 4.271 1.00 25.24 C ATOM 101 C ALA A 40 -13.449 6.975 3.171 1.00 31.32 C ATOM 102 O ALA A 40 -14.606 6.645 3.431 1.00 50.30 O ATOM 103 CB ALA A 40 -13.284 8.214 5.338 1.00 61.42 C ATOM 0 H ALA A 40 -11.694 9.276 3.629 1.00 21.34 H new ATOM 0 HA ALA A 40 -12.050 6.576 4.726 1.00 25.24 H new ATOM 0 HB1 ALA A 40 -14.074 7.578 5.736 1.00 61.42 H new ATOM 0 HB2 ALA A 40 -12.608 8.501 6.144 1.00 61.42 H new ATOM 0 HB3 ALA A 40 -13.725 9.109 4.899 1.00 61.42 H new ATOM 109 N GLU A 41 -12.945 6.942 1.941 1.00 41.45 N ATOM 110 CA GLU A 41 -13.742 6.504 0.801 1.00 53.41 C ATOM 111 C GLU A 41 -12.935 5.579 -0.105 1.00 51.20 C ATOM 112 O GLU A 41 -13.373 5.227 -1.201 1.00 40.52 O ATOM 113 CB GLU A 41 -14.239 7.711 0.005 1.00 14.11 C ATOM 114 CG GLU A 41 -13.168 8.762 -0.240 1.00 41.43 C ATOM 115 CD GLU A 41 -13.212 9.886 0.777 1.00 70.31 C ATOM 116 OE1 GLU A 41 -13.874 9.716 1.823 1.00 65.23 O ATOM 117 OE2 GLU A 41 -12.583 10.936 0.527 1.00 33.11 O ATOM 0 H GLU A 41 -11.989 7.213 1.709 1.00 41.45 H new ATOM 0 HA GLU A 41 -14.601 5.951 1.182 1.00 53.41 H new ATOM 0 HB2 GLU A 41 -14.626 7.368 -0.955 1.00 14.11 H new ATOM 0 HB3 GLU A 41 -15.071 8.170 0.539 1.00 14.11 H new ATOM 0 HG2 GLU A 41 -12.186 8.289 -0.211 1.00 41.43 H new ATOM 0 HG3 GLU A 41 -13.293 9.177 -1.240 1.00 41.43 H new ATOM 124 N CYS A 42 -11.752 5.191 0.359 1.00 64.41 N ATOM 125 CA CYS A 42 -10.881 4.309 -0.407 1.00 54.14 C ATOM 126 C CYS A 42 -11.585 2.993 -0.729 1.00 23.10 C ATOM 127 O CYS A 42 -12.357 2.479 0.080 1.00 74.32 O ATOM 128 CB CYS A 42 -9.590 4.034 0.366 1.00 44.22 C ATOM 129 SG CYS A 42 -8.322 3.147 -0.595 1.00 60.12 S ATOM 0 H CYS A 42 -11.374 5.474 1.263 1.00 64.41 H new ATOM 0 HA CYS A 42 -10.635 4.808 -1.344 1.00 54.14 H new ATOM 0 HB2 CYS A 42 -9.175 4.982 0.707 1.00 44.22 H new ATOM 0 HB3 CYS A 42 -9.829 3.452 1.256 1.00 44.22 H new ATOM 0 HG CYS A 42 -7.268 2.963 0.143 1.00 60.12 H new ATOM 134 N GLU A 43 -11.311 2.456 -1.913 1.00 22.15 N ATOM 135 CA GLU A 43 -11.919 1.201 -2.340 1.00 64.04 C ATOM 136 C GLU A 43 -11.177 0.007 -1.746 1.00 34.23 C ATOM 137 O GLU A 43 -11.791 -0.972 -1.323 1.00 45.43 O ATOM 138 CB GLU A 43 -11.922 1.104 -3.867 1.00 64.14 C ATOM 139 CG GLU A 43 -10.535 1.153 -4.484 1.00 44.21 C ATOM 140 CD GLU A 43 -10.571 1.228 -5.998 1.00 12.44 C ATOM 141 OE1 GLU A 43 -10.691 0.166 -6.642 1.00 55.11 O ATOM 142 OE2 GLU A 43 -10.479 2.351 -6.538 1.00 33.03 O ATOM 0 H GLU A 43 -10.673 2.869 -2.593 1.00 22.15 H new ATOM 0 HA GLU A 43 -12.947 1.184 -1.979 1.00 64.04 H new ATOM 0 HB2 GLU A 43 -12.409 0.175 -4.162 1.00 64.14 H new ATOM 0 HB3 GLU A 43 -12.520 1.920 -4.273 1.00 64.14 H new ATOM 0 HG2 GLU A 43 -9.999 2.018 -4.094 1.00 44.21 H new ATOM 0 HG3 GLU A 43 -9.976 0.268 -4.181 1.00 44.21 H new ATOM 149 N LYS A 44 -9.852 0.096 -1.719 1.00 55.44 N ATOM 150 CA LYS A 44 -9.024 -0.975 -1.176 1.00 4.24 C ATOM 151 C LYS A 44 -9.302 -1.178 0.310 1.00 62.52 C ATOM 152 O LYS A 44 -9.284 -2.305 0.806 1.00 64.03 O ATOM 153 CB LYS A 44 -7.542 -0.660 -1.391 1.00 2.15 C ATOM 154 CG LYS A 44 -7.074 -0.876 -2.819 1.00 31.30 C ATOM 155 CD LYS A 44 -6.966 -2.354 -3.153 1.00 4.35 C ATOM 156 CE LYS A 44 -5.871 -3.030 -2.343 1.00 71.22 C ATOM 157 NZ LYS A 44 -5.436 -4.314 -2.961 1.00 62.11 N ATOM 0 H LYS A 44 -9.328 0.899 -2.067 1.00 55.44 H new ATOM 0 HA LYS A 44 -9.273 -1.896 -1.703 1.00 4.24 H new ATOM 0 HB2 LYS A 44 -7.355 0.376 -1.109 1.00 2.15 H new ATOM 0 HB3 LYS A 44 -6.946 -1.284 -0.724 1.00 2.15 H new ATOM 0 HG2 LYS A 44 -7.770 -0.396 -3.507 1.00 31.30 H new ATOM 0 HG3 LYS A 44 -6.105 -0.398 -2.961 1.00 31.30 H new ATOM 0 HD2 LYS A 44 -7.920 -2.843 -2.956 1.00 4.35 H new ATOM 0 HD3 LYS A 44 -6.760 -2.474 -4.217 1.00 4.35 H new ATOM 0 HE2 LYS A 44 -5.016 -2.360 -2.258 1.00 71.22 H new ATOM 0 HE3 LYS A 44 -6.231 -3.217 -1.331 1.00 71.22 H new ATOM 0 HZ1 LYS A 44 -4.689 -4.744 -2.379 1.00 62.11 H new ATOM 0 HZ2 LYS A 44 -6.246 -4.963 -3.019 1.00 62.11 H new ATOM 0 HZ3 LYS A 44 -5.069 -4.132 -3.917 1.00 62.11 H new ATOM 171 N CYS A 45 -9.560 -0.081 1.014 1.00 63.04 N ATOM 172 CA CYS A 45 -9.843 -0.140 2.443 1.00 25.11 C ATOM 173 C CYS A 45 -11.342 -0.269 2.696 1.00 41.20 C ATOM 174 O CYS A 45 -11.813 -0.067 3.815 1.00 42.11 O ATOM 175 CB CYS A 45 -9.302 1.110 3.142 1.00 22.43 C ATOM 176 SG CYS A 45 -7.491 1.129 3.337 1.00 60.20 S ATOM 0 H CYS A 45 -9.579 0.859 0.618 1.00 63.04 H new ATOM 0 HA CYS A 45 -9.347 -1.021 2.851 1.00 25.11 H new ATOM 0 HB2 CYS A 45 -9.605 1.990 2.575 1.00 22.43 H new ATOM 0 HB3 CYS A 45 -9.763 1.191 4.126 1.00 22.43 H new ATOM 0 HG CYS A 45 -7.131 2.225 3.936 1.00 60.20 H new ATOM 181 N ALA A 46 -12.087 -0.607 1.648 1.00 31.21 N ATOM 182 CA ALA A 46 -13.531 -0.766 1.756 1.00 21.33 C ATOM 183 C ALA A 46 -13.888 -1.941 2.661 1.00 34.14 C ATOM 184 O ALA A 46 -14.634 -1.788 3.629 1.00 4.32 O ATOM 185 CB ALA A 46 -14.146 -0.952 0.377 1.00 54.31 C ATOM 0 H ALA A 46 -11.713 -0.776 0.714 1.00 31.21 H new ATOM 0 HA ALA A 46 -13.939 0.140 2.204 1.00 21.33 H new ATOM 0 HB1 ALA A 46 -15.225 -1.070 0.473 1.00 54.31 H new ATOM 0 HB2 ALA A 46 -13.929 -0.079 -0.239 1.00 54.31 H new ATOM 0 HB3 ALA A 46 -13.724 -1.841 -0.093 1.00 54.31 H new ATOM 191 N LYS A 47 -13.353 -3.113 2.338 1.00 32.22 N ATOM 192 CA LYS A 47 -13.613 -4.315 3.121 1.00 63.22 C ATOM 193 C LYS A 47 -12.881 -4.263 4.458 1.00 14.42 C ATOM 194 O LYS A 47 -13.438 -4.623 5.496 1.00 42.44 O ATOM 195 CB LYS A 47 -13.185 -5.560 2.342 1.00 41.20 C ATOM 196 CG LYS A 47 -13.889 -6.829 2.787 1.00 4.15 C ATOM 197 CD LYS A 47 -13.966 -7.849 1.663 1.00 45.41 C ATOM 198 CE LYS A 47 -14.469 -9.194 2.164 1.00 63.33 C ATOM 199 NZ LYS A 47 -14.487 -10.217 1.082 1.00 12.32 N ATOM 0 H LYS A 47 -12.736 -3.256 1.539 1.00 32.22 H new ATOM 0 HA LYS A 47 -14.684 -4.366 3.315 1.00 63.22 H new ATOM 0 HB2 LYS A 47 -13.380 -5.399 1.282 1.00 41.20 H new ATOM 0 HB3 LYS A 47 -12.109 -5.694 2.451 1.00 41.20 H new ATOM 0 HG2 LYS A 47 -13.359 -7.261 3.636 1.00 4.15 H new ATOM 0 HG3 LYS A 47 -14.895 -6.587 3.129 1.00 4.15 H new ATOM 0 HD2 LYS A 47 -14.629 -7.480 0.880 1.00 45.41 H new ATOM 0 HD3 LYS A 47 -12.980 -7.972 1.214 1.00 45.41 H new ATOM 0 HE2 LYS A 47 -13.833 -9.539 2.979 1.00 63.33 H new ATOM 0 HE3 LYS A 47 -15.474 -9.078 2.571 1.00 63.33 H new ATOM 0 HZ1 LYS A 47 -14.836 -11.120 1.463 1.00 12.32 H new ATOM 0 HZ2 LYS A 47 -15.114 -9.900 0.315 1.00 12.32 H new ATOM 0 HZ3 LYS A 47 -13.524 -10.347 0.711 1.00 12.32 H new ATOM 213 N ASP A 48 -11.632 -3.812 4.426 1.00 63.34 N ATOM 214 CA ASP A 48 -10.824 -3.710 5.637 1.00 75.42 C ATOM 215 C ASP A 48 -9.534 -2.944 5.365 1.00 32.43 C ATOM 216 O ASP A 48 -9.085 -2.847 4.223 1.00 34.21 O ATOM 217 CB ASP A 48 -10.502 -5.104 6.178 1.00 3.34 C ATOM 218 CG ASP A 48 -9.991 -5.066 7.605 1.00 72.35 C ATOM 219 OD1 ASP A 48 -10.803 -4.815 8.519 1.00 25.25 O ATOM 220 OD2 ASP A 48 -8.779 -5.289 7.807 1.00 3.43 O ATOM 0 H ASP A 48 -11.157 -3.511 3.575 1.00 63.34 H new ATOM 0 HA ASP A 48 -11.398 -3.163 6.385 1.00 75.42 H new ATOM 0 HB2 ASP A 48 -11.397 -5.724 6.132 1.00 3.34 H new ATOM 0 HB3 ASP A 48 -9.754 -5.575 5.540 1.00 3.34 H new ATOM 225 N CYS A 49 -8.942 -2.400 6.423 1.00 43.21 N ATOM 226 CA CYS A 49 -7.703 -1.641 6.301 1.00 5.41 C ATOM 227 C CYS A 49 -6.547 -2.549 5.893 1.00 13.14 C ATOM 228 O CYS A 49 -5.977 -3.258 6.723 1.00 45.31 O ATOM 229 CB CYS A 49 -7.375 -0.943 7.623 1.00 1.54 C ATOM 230 SG CYS A 49 -6.087 0.337 7.488 1.00 12.21 S ATOM 0 H CYS A 49 -9.301 -2.471 7.375 1.00 43.21 H new ATOM 0 HA CYS A 49 -7.843 -0.888 5.525 1.00 5.41 H new ATOM 0 HB2 CYS A 49 -8.284 -0.488 8.017 1.00 1.54 H new ATOM 0 HB3 CYS A 49 -7.054 -1.692 8.347 1.00 1.54 H new ATOM 0 HG CYS A 49 -5.582 0.320 6.290 1.00 12.21 H new ATOM 235 N VAL A 50 -6.204 -2.521 4.609 1.00 1.44 N ATOM 236 CA VAL A 50 -5.116 -3.340 4.090 1.00 52.32 C ATOM 237 C VAL A 50 -3.798 -2.573 4.100 1.00 4.11 C ATOM 238 O VAL A 50 -3.012 -2.652 3.156 1.00 0.23 O ATOM 239 CB VAL A 50 -5.407 -3.817 2.654 1.00 25.20 C ATOM 240 CG1 VAL A 50 -6.678 -4.651 2.616 1.00 32.03 C ATOM 241 CG2 VAL A 50 -5.511 -2.629 1.709 1.00 41.31 C ATOM 0 H VAL A 50 -6.665 -1.939 3.909 1.00 1.44 H new ATOM 0 HA VAL A 50 -5.034 -4.208 4.744 1.00 52.32 H new ATOM 0 HB VAL A 50 -4.579 -4.444 2.323 1.00 25.20 H new ATOM 0 HG11 VAL A 50 -6.868 -4.979 1.594 1.00 32.03 H new ATOM 0 HG12 VAL A 50 -6.561 -5.522 3.261 1.00 32.03 H new ATOM 0 HG13 VAL A 50 -7.518 -4.051 2.966 1.00 32.03 H new ATOM 0 HG21 VAL A 50 -5.717 -2.984 0.699 1.00 41.31 H new ATOM 0 HG22 VAL A 50 -6.319 -1.974 2.035 1.00 41.31 H new ATOM 0 HG23 VAL A 50 -4.572 -2.076 1.715 1.00 41.31 H new ATOM 251 N CYS A 51 -3.561 -1.830 5.177 1.00 20.11 N ATOM 252 CA CYS A 51 -2.339 -1.047 5.312 1.00 21.33 C ATOM 253 C CYS A 51 -1.543 -1.491 6.536 1.00 60.42 C ATOM 254 O CYS A 51 -1.638 -0.887 7.605 1.00 65.34 O ATOM 255 CB CYS A 51 -2.671 0.443 5.419 1.00 40.14 C ATOM 256 SG CYS A 51 -3.996 0.991 4.295 1.00 41.13 S ATOM 0 H CYS A 51 -4.200 -1.754 5.969 1.00 20.11 H new ATOM 0 HA CYS A 51 -1.730 -1.213 4.423 1.00 21.33 H new ATOM 0 HB2 CYS A 51 -2.964 0.667 6.445 1.00 40.14 H new ATOM 0 HB3 CYS A 51 -1.771 1.021 5.211 1.00 40.14 H new ATOM 0 HG CYS A 51 -4.207 2.263 4.460 1.00 41.13 H new ATOM 440 N CYS A 66 0.434 -0.037 -0.683 1.00 45.32 N ATOM 441 CA CYS A 66 -0.458 -1.164 -0.927 1.00 34.14 C ATOM 442 C CYS A 66 -1.784 -0.691 -1.517 1.00 3.21 C ATOM 443 O CYS A 66 -2.723 -1.474 -1.666 1.00 42.21 O ATOM 444 CB CYS A 66 -0.710 -1.931 0.373 1.00 42.12 C ATOM 445 SG CYS A 66 -0.664 -0.895 1.870 1.00 31.42 S ATOM 0 HA CYS A 66 0.023 -1.827 -1.646 1.00 34.14 H new ATOM 0 HB2 CYS A 66 -1.683 -2.419 0.312 1.00 42.12 H new ATOM 0 HB3 CYS A 66 0.036 -2.720 0.467 1.00 42.12 H new ATOM 0 HG CYS A 66 -0.024 0.208 1.615 1.00 31.42 H new ATOM 450 N CYS A 67 -1.851 0.593 -1.850 1.00 62.11 N ATOM 451 CA CYS A 67 -3.060 1.171 -2.424 1.00 44.24 C ATOM 452 C CYS A 67 -2.716 2.275 -3.420 1.00 33.22 C ATOM 453 O CYS A 67 -2.245 3.345 -3.036 1.00 72.52 O ATOM 454 CB CYS A 67 -3.958 1.729 -1.318 1.00 61.51 C ATOM 455 SG CYS A 67 -4.597 0.465 -0.171 1.00 51.22 S ATOM 0 H CYS A 67 -1.082 1.253 -1.732 1.00 62.11 H new ATOM 0 HA CYS A 67 -3.594 0.382 -2.953 1.00 44.24 H new ATOM 0 HB2 CYS A 67 -3.397 2.471 -0.749 1.00 61.51 H new ATOM 0 HB3 CYS A 67 -4.800 2.248 -1.776 1.00 61.51 H new ATOM 0 HG CYS A 67 -4.055 -0.684 -0.446 1.00 51.22 H new