USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 6 SER OG : rot -80:sc= -0.282 USER MOD Single : A 10 SER OG : rot -112:sc= 0.814 USER MOD Single : A 20 LYS NZ :NH3+ 168:sc= -0.0729 (180deg=-0.332) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N CYS A 4 6.434 4.942 2.686 1.00 0.00 N ATOM 61 CA CYS A 4 5.029 5.170 2.947 1.00 0.00 C ATOM 62 C CYS A 4 4.702 4.789 4.373 1.00 0.00 C ATOM 63 O CYS A 4 3.885 5.446 5.028 1.00 0.00 O ATOM 64 CB CYS A 4 4.169 4.364 1.978 1.00 0.00 C ATOM 65 SG CYS A 4 4.525 4.709 0.233 1.00 0.00 S ATOM 0 HA CYS A 4 4.813 6.229 2.803 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.321 3.301 2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.118 4.576 2.175 1.00 0.00 H new ATOM 70 N ASP A 5 5.354 3.716 4.845 1.00 0.00 N ATOM 71 CA ASP A 5 5.201 3.178 6.206 1.00 0.00 C ATOM 72 C ASP A 5 3.756 2.904 6.539 1.00 0.00 C ATOM 73 O ASP A 5 3.341 2.989 7.699 1.00 0.00 O ATOM 74 CB ASP A 5 5.829 4.095 7.263 1.00 0.00 C ATOM 75 CG ASP A 5 7.324 4.198 7.135 1.00 0.00 C ATOM 76 OD1 ASP A 5 7.992 3.152 6.973 1.00 0.00 O ATOM 77 OD2 ASP A 5 7.863 5.317 7.227 1.00 0.00 O ATOM 0 H ASP A 5 6.017 3.186 4.279 1.00 0.00 H new ATOM 0 HA ASP A 5 5.740 2.231 6.224 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.393 5.090 7.179 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.579 3.721 8.256 1.00 0.00 H new ATOM 82 N SER A 6 3.017 2.505 5.549 1.00 0.00 N ATOM 83 CA SER A 6 1.620 2.263 5.704 1.00 0.00 C ATOM 84 C SER A 6 1.401 0.858 6.251 1.00 0.00 C ATOM 85 O SER A 6 1.851 -0.122 5.649 1.00 0.00 O ATOM 86 CB SER A 6 0.952 2.459 4.365 1.00 0.00 C ATOM 87 OG SER A 6 1.309 3.739 3.859 1.00 0.00 O ATOM 0 H SER A 6 3.371 2.338 4.607 1.00 0.00 H new ATOM 0 HA SER A 6 1.180 2.960 6.417 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.262 1.678 3.670 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.130 2.382 4.468 1.00 0.00 H new ATOM 0 HG SER A 6 0.756 4.426 4.286 1.00 0.00 H new ATOM 93 N PRO A 7 0.742 0.744 7.418 1.00 0.00 N ATOM 94 CA PRO A 7 0.523 -0.544 8.074 1.00 0.00 C ATOM 95 C PRO A 7 -0.413 -1.423 7.266 1.00 0.00 C ATOM 96 O PRO A 7 -0.268 -2.649 7.240 1.00 0.00 O ATOM 97 CB PRO A 7 -0.112 -0.165 9.423 1.00 0.00 C ATOM 98 CG PRO A 7 -0.709 1.184 9.207 1.00 0.00 C ATOM 99 CD PRO A 7 0.152 1.864 8.181 1.00 0.00 C ATOM 0 HA PRO A 7 1.444 -1.117 8.183 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.871 -0.889 9.718 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.634 -0.143 10.217 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.739 1.103 8.859 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.731 1.753 10.136 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.434 2.521 7.538 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.921 2.479 8.648 1.00 0.00 H new ATOM 107 N PHE A 8 -1.347 -0.785 6.600 1.00 0.00 N ATOM 108 CA PHE A 8 -2.316 -1.435 5.778 1.00 0.00 C ATOM 109 C PHE A 8 -2.591 -0.572 4.580 1.00 0.00 C ATOM 110 O PHE A 8 -2.197 0.597 4.543 1.00 0.00 O ATOM 111 CB PHE A 8 -3.636 -1.699 6.537 1.00 0.00 C ATOM 112 CG PHE A 8 -3.548 -2.734 7.624 1.00 0.00 C ATOM 113 CD1 PHE A 8 -3.754 -4.072 7.336 1.00 0.00 C ATOM 114 CD2 PHE A 8 -3.267 -2.370 8.929 1.00 0.00 C ATOM 115 CE1 PHE A 8 -3.681 -5.025 8.328 1.00 0.00 C ATOM 116 CE2 PHE A 8 -3.191 -3.319 9.923 1.00 0.00 C ATOM 117 CZ PHE A 8 -3.400 -4.649 9.623 1.00 0.00 C ATOM 0 H PHE A 8 -1.448 0.230 6.622 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.913 -2.401 5.475 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.979 -0.762 6.975 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.394 -2.012 5.819 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.974 -4.372 6.322 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.106 -1.330 9.170 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.844 -6.066 8.091 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.968 -3.022 10.937 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.343 -5.395 10.402 1.00 0.00 H new ATOM 127 N CYS A 9 -3.225 -1.151 3.626 1.00 0.00 N ATOM 128 CA CYS A 9 -3.635 -0.514 2.415 1.00 0.00 C ATOM 129 C CYS A 9 -4.794 -1.347 1.921 1.00 0.00 C ATOM 130 O CYS A 9 -5.028 -2.442 2.457 1.00 0.00 O ATOM 131 CB CYS A 9 -2.472 -0.531 1.410 1.00 0.00 C ATOM 132 SG CYS A 9 -2.740 0.368 -0.168 1.00 0.00 S ATOM 0 H CYS A 9 -3.489 -2.135 3.666 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.921 0.529 2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.593 -0.109 1.898 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.239 -1.570 1.176 1.00 0.00 H new ATOM 137 N SER A 10 -5.531 -0.881 0.980 1.00 0.00 N ATOM 138 CA SER A 10 -6.668 -1.619 0.489 1.00 0.00 C ATOM 139 C SER A 10 -6.834 -1.338 -0.982 1.00 0.00 C ATOM 140 O SER A 10 -6.201 -0.448 -1.492 1.00 0.00 O ATOM 141 CB SER A 10 -7.923 -1.179 1.242 1.00 0.00 C ATOM 142 OG SER A 10 -7.748 -1.291 2.639 1.00 0.00 O ATOM 0 H SER A 10 -5.376 0.017 0.521 1.00 0.00 H new ATOM 0 HA SER A 10 -6.514 -2.687 0.644 1.00 0.00 H new ATOM 0 HB2 SER A 10 -8.161 -0.147 0.985 1.00 0.00 H new ATOM 0 HB3 SER A 10 -8.770 -1.789 0.929 1.00 0.00 H new ATOM 0 HG SER A 10 -8.324 -2.005 2.985 1.00 0.00 H new ATOM 148 N LEU A 11 -7.676 -2.096 -1.660 1.00 0.00 N ATOM 149 CA LEU A 11 -7.934 -1.839 -3.068 1.00 0.00 C ATOM 150 C LEU A 11 -8.718 -0.532 -3.241 1.00 0.00 C ATOM 151 O LEU A 11 -8.639 0.121 -4.280 1.00 0.00 O ATOM 152 CB LEU A 11 -8.597 -3.062 -3.765 1.00 0.00 C ATOM 153 CG LEU A 11 -9.986 -3.552 -3.281 1.00 0.00 C ATOM 154 CD1 LEU A 11 -11.108 -2.668 -3.784 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.224 -4.979 -3.722 1.00 0.00 C ATOM 0 H LEU A 11 -8.188 -2.885 -1.266 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.981 -1.700 -3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.684 -2.827 -4.826 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.906 -3.901 -3.681 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.983 -3.501 -2.192 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.062 -3.049 -3.420 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.961 -1.651 -3.420 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.109 -2.667 -4.874 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.203 -5.309 -3.375 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.187 -5.035 -4.810 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.453 -5.624 -3.300 1.00 0.00 H new ATOM 167 N PHE A 12 -9.466 -0.178 -2.202 1.00 0.00 N ATOM 168 CA PHE A 12 -10.204 1.076 -2.162 1.00 0.00 C ATOM 169 C PHE A 12 -9.252 2.188 -1.743 1.00 0.00 C ATOM 170 O PHE A 12 -9.122 3.202 -2.415 1.00 0.00 O ATOM 171 CB PHE A 12 -11.359 1.011 -1.145 1.00 0.00 C ATOM 172 CG PHE A 12 -12.357 -0.086 -1.380 1.00 0.00 C ATOM 173 CD1 PHE A 12 -13.273 0.005 -2.409 1.00 0.00 C ATOM 174 CD2 PHE A 12 -12.387 -1.201 -0.556 1.00 0.00 C ATOM 175 CE1 PHE A 12 -14.199 -0.992 -2.620 1.00 0.00 C ATOM 176 CE2 PHE A 12 -13.311 -2.205 -0.763 1.00 0.00 C ATOM 177 CZ PHE A 12 -14.219 -2.100 -1.796 1.00 0.00 C ATOM 0 H PHE A 12 -9.577 -0.752 -1.366 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.621 1.265 -3.151 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -10.937 0.889 -0.147 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -11.884 1.966 -1.154 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -13.263 0.869 -3.057 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -11.680 -1.285 0.256 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -14.909 -0.908 -3.429 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.323 -3.071 -0.118 1.00 0.00 H new ATOM 0 HZ PHE A 12 -14.944 -2.883 -1.960 1.00 0.00 H new ATOM 187 N ARG A 13 -8.583 1.967 -0.623 1.00 0.00 N ATOM 188 CA ARG A 13 -7.642 2.929 -0.082 1.00 0.00 C ATOM 189 C ARG A 13 -6.234 2.586 -0.505 1.00 0.00 C ATOM 190 O ARG A 13 -5.524 1.873 0.206 1.00 0.00 O ATOM 191 CB ARG A 13 -7.700 3.034 1.467 1.00 0.00 C ATOM 192 CG ARG A 13 -8.934 3.711 2.066 1.00 0.00 C ATOM 193 CD ARG A 13 -10.191 2.895 1.898 1.00 0.00 C ATOM 194 NE ARG A 13 -11.360 3.562 2.469 1.00 0.00 N ATOM 195 CZ ARG A 13 -12.559 2.997 2.631 1.00 0.00 C ATOM 196 NH1 ARG A 13 -12.747 1.725 2.328 1.00 0.00 N ATOM 197 NH2 ARG A 13 -13.556 3.706 3.112 1.00 0.00 N ATOM 0 H ARG A 13 -8.678 1.118 -0.066 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.932 3.898 -0.487 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -7.631 2.027 1.879 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.817 3.577 1.804 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -8.764 3.892 3.127 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -9.073 4.684 1.595 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -10.362 2.708 0.838 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -10.059 1.924 2.375 1.00 0.00 H new ATOM 0 HE ARG A 13 -11.252 4.532 2.766 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -11.973 1.167 1.967 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.666 1.301 2.455 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.413 4.685 3.360 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.473 3.277 3.237 1.00 0.00 H new ATOM 211 N ILE A 14 -5.855 3.040 -1.672 1.00 0.00 N ATOM 212 CA ILE A 14 -4.510 2.816 -2.194 1.00 0.00 C ATOM 213 C ILE A 14 -3.666 4.056 -1.968 1.00 0.00 C ATOM 214 O ILE A 14 -2.447 4.052 -2.172 1.00 0.00 O ATOM 215 CB ILE A 14 -4.511 2.467 -3.714 1.00 0.00 C ATOM 216 CG1 ILE A 14 -5.258 3.543 -4.524 1.00 0.00 C ATOM 217 CG2 ILE A 14 -5.104 1.086 -3.959 1.00 0.00 C ATOM 218 CD1 ILE A 14 -5.262 3.302 -6.019 1.00 0.00 C ATOM 0 H ILE A 14 -6.460 3.575 -2.294 1.00 0.00 H new ATOM 0 HA ILE A 14 -4.093 1.963 -1.659 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.476 2.449 -4.055 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -6.289 3.596 -4.173 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.803 4.513 -4.325 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -5.092 0.869 -5.027 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.514 0.338 -3.430 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.131 1.061 -3.595 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.808 4.104 -6.515 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.236 3.280 -6.387 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.745 2.348 -6.233 1.00 0.00 H new ATOM 230 N GLY A 15 -4.331 5.105 -1.484 1.00 0.00 N ATOM 231 CA GLY A 15 -3.717 6.401 -1.273 1.00 0.00 C ATOM 232 C GLY A 15 -2.629 6.390 -0.227 1.00 0.00 C ATOM 233 O GLY A 15 -1.833 7.312 -0.153 1.00 0.00 O ATOM 0 H GLY A 15 -5.318 5.071 -1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.300 6.754 -2.216 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.486 7.115 -0.978 1.00 0.00 H new ATOM 237 N LEU A 16 -2.585 5.342 0.571 1.00 0.00 N ATOM 238 CA LEU A 16 -1.554 5.184 1.584 1.00 0.00 C ATOM 239 C LEU A 16 -0.197 5.000 0.916 1.00 0.00 C ATOM 240 O LEU A 16 0.824 5.532 1.361 1.00 0.00 O ATOM 241 CB LEU A 16 -1.836 3.961 2.493 1.00 0.00 C ATOM 242 CG LEU A 16 -3.067 3.993 3.422 1.00 0.00 C ATOM 243 CD1 LEU A 16 -3.093 5.248 4.271 1.00 0.00 C ATOM 244 CD2 LEU A 16 -4.362 3.813 2.658 1.00 0.00 C ATOM 0 H LEU A 16 -3.259 4.577 0.538 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.554 6.083 2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.931 3.087 1.849 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.956 3.804 3.117 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.975 3.142 4.097 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.974 5.235 4.912 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.196 5.288 4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.128 6.124 3.624 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.201 3.842 3.353 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.468 4.615 1.927 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.350 2.852 2.143 1.00 0.00 H new ATOM 256 N CYS A 17 -0.212 4.301 -0.182 1.00 0.00 N ATOM 257 CA CYS A 17 0.996 3.960 -0.893 1.00 0.00 C ATOM 258 C CYS A 17 1.040 4.704 -2.212 1.00 0.00 C ATOM 259 O CYS A 17 1.891 4.430 -3.049 1.00 0.00 O ATOM 260 CB CYS A 17 0.994 2.460 -1.146 1.00 0.00 C ATOM 261 SG CYS A 17 0.692 1.473 0.357 1.00 0.00 S ATOM 0 H CYS A 17 -1.065 3.947 -0.615 1.00 0.00 H new ATOM 0 HA CYS A 17 1.870 4.239 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.229 2.225 -1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.953 2.170 -1.576 1.00 0.00 H new ATOM 266 N GLY A 18 0.149 5.691 -2.321 1.00 0.00 N ATOM 267 CA GLY A 18 -0.108 6.472 -3.535 1.00 0.00 C ATOM 268 C GLY A 18 1.113 6.861 -4.331 1.00 0.00 C ATOM 269 O GLY A 18 1.818 7.816 -3.983 1.00 0.00 O ATOM 0 H GLY A 18 -0.436 5.980 -1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.773 5.898 -4.181 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.642 7.380 -3.255 1.00 0.00 H new ATOM 273 N ASP A 19 1.392 6.040 -5.352 1.00 0.00 N ATOM 274 CA ASP A 19 2.461 6.191 -6.362 1.00 0.00 C ATOM 275 C ASP A 19 3.861 5.955 -5.796 1.00 0.00 C ATOM 276 O ASP A 19 4.794 5.634 -6.521 1.00 0.00 O ATOM 277 CB ASP A 19 2.352 7.528 -7.081 1.00 0.00 C ATOM 278 CG ASP A 19 3.225 7.605 -8.316 1.00 0.00 C ATOM 279 OD1 ASP A 19 2.871 6.973 -9.340 1.00 0.00 O ATOM 280 OD2 ASP A 19 4.263 8.321 -8.312 1.00 0.00 O ATOM 0 H ASP A 19 0.843 5.195 -5.509 1.00 0.00 H new ATOM 0 HA ASP A 19 2.307 5.403 -7.099 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.314 7.699 -7.365 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.630 8.328 -6.395 1.00 0.00 H new ATOM 285 N LYS A 20 3.974 6.061 -4.511 1.00 0.00 N ATOM 286 CA LYS A 20 5.230 5.921 -3.799 1.00 0.00 C ATOM 287 C LYS A 20 5.603 4.461 -3.625 1.00 0.00 C ATOM 288 O LYS A 20 6.699 4.045 -3.982 1.00 0.00 O ATOM 289 CB LYS A 20 5.105 6.563 -2.422 1.00 0.00 C ATOM 290 CG LYS A 20 4.865 8.053 -2.426 1.00 0.00 C ATOM 291 CD LYS A 20 6.129 8.831 -2.717 1.00 0.00 C ATOM 292 CE LYS A 20 5.854 10.323 -2.774 1.00 0.00 C ATOM 293 NZ LYS A 20 5.178 10.831 -1.553 1.00 0.00 N ATOM 0 H LYS A 20 3.180 6.253 -3.899 1.00 0.00 H new ATOM 0 HA LYS A 20 6.007 6.414 -4.383 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.287 6.081 -1.887 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.017 6.360 -1.860 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.110 8.296 -3.173 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.466 8.358 -1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.872 8.625 -1.946 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.553 8.500 -3.665 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.795 10.856 -2.911 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.234 10.541 -3.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.197 11.871 -1.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.191 10.502 -1.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.672 10.476 -0.709 1.00 0.00 H new ATOM 307 N CYS A 21 4.673 3.687 -3.122 1.00 0.00 N ATOM 308 CA CYS A 21 4.911 2.295 -2.783 1.00 0.00 C ATOM 309 C CYS A 21 3.828 1.448 -3.431 1.00 0.00 C ATOM 310 O CYS A 21 2.958 1.980 -4.122 1.00 0.00 O ATOM 311 CB CYS A 21 4.864 2.108 -1.255 1.00 0.00 C ATOM 312 SG CYS A 21 5.873 3.284 -0.297 1.00 0.00 S ATOM 0 H CYS A 21 3.721 4.002 -2.933 1.00 0.00 H new ATOM 0 HA CYS A 21 5.894 1.992 -3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.828 2.192 -0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.193 1.096 -1.019 1.00 0.00 H new ATOM 317 N THR A 22 3.865 0.166 -3.224 1.00 0.00 N ATOM 318 CA THR A 22 2.879 -0.706 -3.787 1.00 0.00 C ATOM 319 C THR A 22 2.234 -1.484 -2.654 1.00 0.00 C ATOM 320 O THR A 22 2.915 -1.892 -1.723 1.00 0.00 O ATOM 321 CB THR A 22 3.546 -1.700 -4.771 1.00 0.00 C ATOM 322 OG1 THR A 22 4.361 -0.977 -5.712 1.00 0.00 O ATOM 323 CG2 THR A 22 2.496 -2.499 -5.541 1.00 0.00 C ATOM 0 H THR A 22 4.576 -0.303 -2.663 1.00 0.00 H new ATOM 0 HA THR A 22 2.135 -0.122 -4.328 1.00 0.00 H new ATOM 0 HB THR A 22 4.159 -2.390 -4.190 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.783 -1.608 -6.332 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.992 -3.188 -6.224 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.881 -3.063 -4.839 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.864 -1.817 -6.110 1.00 0.00 H new ATOM 331 N CYS A 23 0.955 -1.644 -2.679 1.00 0.00 N ATOM 332 CA CYS A 23 0.337 -2.467 -1.690 1.00 0.00 C ATOM 333 C CYS A 23 -0.341 -3.616 -2.362 1.00 0.00 C ATOM 334 O CYS A 23 -0.780 -3.496 -3.509 1.00 0.00 O ATOM 335 CB CYS A 23 -0.621 -1.695 -0.784 1.00 0.00 C ATOM 336 SG CYS A 23 -2.058 -0.918 -1.594 1.00 0.00 S ATOM 0 H CYS A 23 0.323 -1.224 -3.361 1.00 0.00 H new ATOM 0 HA CYS A 23 1.117 -2.843 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.989 -2.376 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.055 -0.916 -0.273 1.00 0.00 H new ATOM 341 N VAL A 24 -0.377 -4.738 -1.703 1.00 0.00 N ATOM 342 CA VAL A 24 -1.003 -5.906 -2.264 1.00 0.00 C ATOM 343 C VAL A 24 -2.245 -6.240 -1.459 1.00 0.00 C ATOM 344 O VAL A 24 -2.138 -6.746 -0.351 1.00 0.00 O ATOM 345 CB VAL A 24 -0.044 -7.135 -2.274 1.00 0.00 C ATOM 346 CG1 VAL A 24 -0.697 -8.329 -2.963 1.00 0.00 C ATOM 347 CG2 VAL A 24 1.278 -6.791 -2.947 1.00 0.00 C ATOM 0 H VAL A 24 0.020 -4.872 -0.773 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.265 -5.683 -3.298 1.00 0.00 H new ATOM 0 HB VAL A 24 0.160 -7.405 -1.238 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.008 -9.174 -2.957 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.609 -8.601 -2.432 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.941 -8.067 -3.992 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.928 -7.666 -2.940 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.093 -6.484 -3.976 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.760 -5.976 -2.407 1.00 0.00 H new ATOM 357 N PRO A 25 -3.429 -5.847 -1.945 1.00 0.00 N ATOM 358 CA PRO A 25 -4.695 -6.198 -1.309 1.00 0.00 C ATOM 359 C PRO A 25 -4.994 -7.688 -1.492 1.00 0.00 C ATOM 360 O PRO A 25 -5.052 -8.182 -2.630 1.00 0.00 O ATOM 361 CB PRO A 25 -5.731 -5.358 -2.078 1.00 0.00 C ATOM 362 CG PRO A 25 -4.936 -4.328 -2.803 1.00 0.00 C ATOM 363 CD PRO A 25 -3.635 -4.982 -3.119 1.00 0.00 C ATOM 0 HA PRO A 25 -4.694 -6.007 -0.236 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -6.302 -5.975 -2.772 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -6.447 -4.897 -1.398 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.445 -4.007 -3.712 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -4.790 -3.440 -2.188 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.682 -5.556 -4.044 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -2.831 -4.255 -3.235 1.00 0.00 H new ATOM 371 N LEU A 26 -5.179 -8.396 -0.402 1.00 0.00 N ATOM 372 CA LEU A 26 -5.435 -9.814 -0.454 1.00 0.00 C ATOM 373 C LEU A 26 -6.638 -10.217 0.429 1.00 0.00 C ATOM 374 O LEU A 26 -6.507 -10.379 1.644 1.00 0.00 O ATOM 375 CB LEU A 26 -4.169 -10.665 -0.104 1.00 0.00 C ATOM 376 CG LEU A 26 -3.553 -10.544 1.314 1.00 0.00 C ATOM 377 CD1 LEU A 26 -2.537 -11.632 1.521 1.00 0.00 C ATOM 378 CD2 LEU A 26 -2.881 -9.204 1.533 1.00 0.00 C ATOM 0 H LEU A 26 -5.156 -8.006 0.540 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.694 -10.037 -1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.422 -11.713 -0.265 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.391 -10.410 -0.824 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.370 -10.637 2.029 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.107 -11.543 2.519 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.019 -12.604 1.419 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.747 -11.539 0.776 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.465 -9.166 2.540 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.081 -9.075 0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.613 -8.406 1.413 1.00 0.00 H new ATOM 390 N PRO A 27 -7.864 -10.273 -0.133 1.00 0.00 N ATOM 391 CA PRO A 27 -8.159 -9.844 -1.501 1.00 0.00 C ATOM 392 C PRO A 27 -8.606 -8.371 -1.553 1.00 0.00 C ATOM 393 O PRO A 27 -8.746 -7.787 -2.630 1.00 0.00 O ATOM 394 CB PRO A 27 -9.327 -10.757 -1.879 1.00 0.00 C ATOM 395 CG PRO A 27 -10.064 -10.986 -0.605 1.00 0.00 C ATOM 396 CD PRO A 27 -9.058 -10.871 0.512 1.00 0.00 C ATOM 0 HA PRO A 27 -7.296 -9.911 -2.163 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -9.967 -10.290 -2.627 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -8.973 -11.696 -2.304 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -10.861 -10.253 -0.483 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -10.533 -11.970 -0.602 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -9.431 -10.242 1.320 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -8.831 -11.845 0.945 1.00 0.00 H new ATOM 404 N ILE A 28 -8.811 -7.774 -0.388 1.00 0.00 N ATOM 405 CA ILE A 28 -9.300 -6.402 -0.297 1.00 0.00 C ATOM 406 C ILE A 28 -8.316 -5.521 0.462 1.00 0.00 C ATOM 407 O ILE A 28 -7.953 -4.439 -0.002 1.00 0.00 O ATOM 408 CB ILE A 28 -10.693 -6.341 0.397 1.00 0.00 C ATOM 409 CG1 ILE A 28 -11.705 -7.193 -0.380 1.00 0.00 C ATOM 410 CG2 ILE A 28 -11.186 -4.894 0.501 1.00 0.00 C ATOM 411 CD1 ILE A 28 -13.063 -7.281 0.269 1.00 0.00 C ATOM 0 H ILE A 28 -8.646 -8.220 0.514 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.400 -6.029 -1.316 1.00 0.00 H new ATOM 0 HB ILE A 28 -10.594 -6.740 1.406 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -11.819 -6.779 -1.382 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -11.303 -8.200 -0.495 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -12.161 -4.876 0.989 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -10.476 -4.309 1.086 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -11.272 -4.466 -0.498 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -13.719 -7.901 -0.342 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -12.965 -7.725 1.260 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -13.488 -6.282 0.360 1.00 0.00 H new ATOM 423 N PHE A 29 -7.892 -5.988 1.604 1.00 0.00 N ATOM 424 CA PHE A 29 -6.962 -5.271 2.445 1.00 0.00 C ATOM 425 C PHE A 29 -5.609 -5.911 2.294 1.00 0.00 C ATOM 426 O PHE A 29 -5.520 -7.120 2.043 1.00 0.00 O ATOM 427 CB PHE A 29 -7.407 -5.343 3.914 1.00 0.00 C ATOM 428 CG PHE A 29 -8.801 -4.829 4.158 1.00 0.00 C ATOM 429 CD1 PHE A 29 -9.021 -3.501 4.425 1.00 0.00 C ATOM 430 CD2 PHE A 29 -9.892 -5.685 4.107 1.00 0.00 C ATOM 431 CE1 PHE A 29 -10.292 -3.026 4.639 1.00 0.00 C ATOM 432 CE2 PHE A 29 -11.166 -5.216 4.321 1.00 0.00 C ATOM 433 CZ PHE A 29 -11.370 -3.886 4.586 1.00 0.00 C ATOM 0 H PHE A 29 -8.184 -6.888 1.985 1.00 0.00 H new ATOM 0 HA PHE A 29 -6.925 -4.223 2.149 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -7.349 -6.378 4.250 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.708 -4.770 4.523 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -8.184 -2.820 4.467 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -9.738 -6.733 3.896 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.448 -1.978 4.849 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -12.006 -5.894 4.281 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.370 -3.513 4.752 1.00 0.00 H new ATOM 443 N GLY A 30 -4.575 -5.146 2.408 1.00 0.00 N ATOM 444 CA GLY A 30 -3.269 -5.689 2.259 1.00 0.00 C ATOM 445 C GLY A 30 -2.235 -4.891 2.959 1.00 0.00 C ATOM 446 O GLY A 30 -2.548 -3.914 3.648 1.00 0.00 O ATOM 0 H GLY A 30 -4.610 -4.145 2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.258 -6.709 2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.022 -5.746 1.199 1.00 0.00 H new ATOM 450 N LEU A 31 -1.012 -5.292 2.788 1.00 0.00 N ATOM 451 CA LEU A 31 0.115 -4.628 3.389 1.00 0.00 C ATOM 452 C LEU A 31 0.796 -3.787 2.326 1.00 0.00 C ATOM 453 O LEU A 31 0.525 -3.974 1.123 1.00 0.00 O ATOM 454 CB LEU A 31 1.085 -5.661 3.970 1.00 0.00 C ATOM 455 CG LEU A 31 0.502 -6.626 5.016 1.00 0.00 C ATOM 456 CD1 LEU A 31 1.577 -7.555 5.544 1.00 0.00 C ATOM 457 CD2 LEU A 31 -0.144 -5.864 6.160 1.00 0.00 C ATOM 0 H LEU A 31 -0.760 -6.101 2.220 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.216 -3.986 4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.490 -6.251 3.148 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.921 -5.129 4.423 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.267 -7.225 4.527 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.144 -8.230 6.283 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.992 -8.136 4.721 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.369 -6.968 6.009 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.548 -6.570 6.885 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.602 -5.233 6.644 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.950 -5.241 5.773 1.00 0.00 H new ATOM 469 N CYS A 32 1.651 -2.883 2.724 1.00 0.00 N ATOM 470 CA CYS A 32 2.284 -2.001 1.779 1.00 0.00 C ATOM 471 C CYS A 32 3.767 -2.276 1.742 1.00 0.00 C ATOM 472 O CYS A 32 4.408 -2.452 2.779 1.00 0.00 O ATOM 473 CB CYS A 32 2.020 -0.543 2.138 1.00 0.00 C ATOM 474 SG CYS A 32 2.479 0.659 0.843 1.00 0.00 S ATOM 0 H CYS A 32 1.925 -2.738 3.696 1.00 0.00 H new ATOM 0 HA CYS A 32 1.863 -2.185 0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.960 -0.425 2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.569 -0.302 3.048 1.00 0.00 H new ATOM 479 N VAL A 33 4.305 -2.325 0.570 1.00 0.00 N ATOM 480 CA VAL A 33 5.686 -2.608 0.385 1.00 0.00 C ATOM 481 C VAL A 33 6.312 -1.567 -0.549 1.00 0.00 C ATOM 482 O VAL A 33 5.728 -1.214 -1.587 1.00 0.00 O ATOM 483 CB VAL A 33 5.887 -4.068 -0.152 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.114 -4.318 -1.443 1.00 0.00 C ATOM 485 CG2 VAL A 33 7.350 -4.390 -0.347 1.00 0.00 C ATOM 0 H VAL A 33 3.790 -2.167 -0.297 1.00 0.00 H new ATOM 0 HA VAL A 33 6.195 -2.547 1.347 1.00 0.00 H new ATOM 0 HB VAL A 33 5.485 -4.735 0.611 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.284 -5.342 -1.776 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.049 -4.166 -1.265 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.455 -3.625 -2.212 1.00 0.00 H new ATOM 0 HG21 VAL A 33 7.452 -5.409 -0.720 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.783 -3.695 -1.067 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.873 -4.298 0.605 1.00 0.00 H new ATOM 495 N PRO A 34 7.444 -0.978 -0.154 1.00 0.00 N ATOM 496 CA PRO A 34 8.167 -0.069 -1.018 1.00 0.00 C ATOM 497 C PRO A 34 8.811 -0.844 -2.161 1.00 0.00 C ATOM 498 O PRO A 34 9.441 -1.895 -1.951 1.00 0.00 O ATOM 499 CB PRO A 34 9.227 0.555 -0.110 1.00 0.00 C ATOM 500 CG PRO A 34 9.403 -0.412 1.000 1.00 0.00 C ATOM 501 CD PRO A 34 8.089 -1.126 1.165 1.00 0.00 C ATOM 0 HA PRO A 34 7.528 0.686 -1.475 1.00 0.00 H new ATOM 0 HB2 PRO A 34 10.162 0.713 -0.647 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.904 1.528 0.262 1.00 0.00 H new ATOM 0 HG2 PRO A 34 10.202 -1.119 0.774 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.682 0.102 1.920 1.00 0.00 H new ATOM 0 HD2 PRO A 34 8.233 -2.175 1.425 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.488 -0.680 1.957 1.00 0.00 H new ATOM 509 N ASP A 35 8.617 -0.359 -3.349 1.00 0.00 N ATOM 510 CA ASP A 35 9.138 -1.006 -4.536 1.00 0.00 C ATOM 511 C ASP A 35 10.398 -0.298 -4.969 1.00 0.00 C ATOM 512 O ASP A 35 11.371 -0.920 -5.421 1.00 0.00 O ATOM 513 CB ASP A 35 8.116 -0.952 -5.656 1.00 0.00 C ATOM 514 CG ASP A 35 8.554 -1.683 -6.903 1.00 0.00 C ATOM 515 OD1 ASP A 35 9.199 -1.066 -7.791 1.00 0.00 O ATOM 516 OD2 ASP A 35 8.226 -2.877 -7.038 1.00 0.00 O ATOM 0 H ASP A 35 8.094 0.497 -3.534 1.00 0.00 H new ATOM 0 HA ASP A 35 9.355 -2.050 -4.310 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.178 -1.381 -5.303 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.916 0.090 -5.906 1.00 0.00 H new