USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 9 THR OG1 : rot 180:sc= 0.0391 USER MOD Set 1.2: A 12 ASN : amide:sc= -0.026 K(o=0.013,f=-1.1!) USER MOD Single : A 16 THR OG1 : rot 42:sc= 0.00554 USER MOD Single : A 20 HIS : no HE2:sc= -1.93 K(o=-0.33,f=-12!) USER MOD Single : A 27 SER OG : rot -34:sc= 0.725 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0.691 K(o=0.69,f=0) USER MOD Single : A 34 SER OG : rot 8:sc= 0.695 USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 -10.462 2.560 -0.681 1.00 0.00 N ATOM 86 CA CYS A 7 -9.227 2.088 -0.072 1.00 0.00 C ATOM 87 C CYS A 7 -8.700 0.878 -0.834 1.00 0.00 C ATOM 88 O CYS A 7 -9.444 -0.059 -1.128 1.00 0.00 O ATOM 89 CB CYS A 7 -9.446 1.750 1.405 1.00 0.00 C ATOM 90 SG CYS A 7 -10.788 0.556 1.717 1.00 0.00 S ATOM 0 HA CYS A 7 -8.483 2.883 -0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.518 1.350 1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.663 2.671 1.947 1.00 0.00 H new ATOM 95 N VAL A 8 -7.423 0.914 -1.171 1.00 0.00 N ATOM 96 CA VAL A 8 -6.833 -0.091 -2.038 1.00 0.00 C ATOM 97 C VAL A 8 -6.387 -1.317 -1.241 1.00 0.00 C ATOM 98 O VAL A 8 -5.910 -1.208 -0.107 1.00 0.00 O ATOM 99 CB VAL A 8 -5.652 0.499 -2.844 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.542 0.975 -1.929 1.00 0.00 C ATOM 101 CG2 VAL A 8 -5.118 -0.505 -3.851 1.00 0.00 C ATOM 0 H VAL A 8 -6.771 1.633 -0.855 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.600 -0.412 -2.743 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.032 1.362 -3.391 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.728 1.384 -2.527 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.926 1.747 -1.263 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.173 0.137 -1.338 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.289 -0.062 -4.402 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.771 -1.396 -3.328 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.911 -0.779 -4.547 1.00 0.00 H new ATOM 111 N THR A 9 -6.581 -2.480 -1.841 1.00 0.00 N ATOM 112 CA THR A 9 -6.257 -3.748 -1.218 1.00 0.00 C ATOM 113 C THR A 9 -4.811 -4.160 -1.487 1.00 0.00 C ATOM 114 O THR A 9 -4.106 -3.529 -2.279 1.00 0.00 O ATOM 115 CB THR A 9 -7.209 -4.841 -1.728 1.00 0.00 C ATOM 116 OG1 THR A 9 -7.338 -4.744 -3.157 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.578 -4.704 -1.082 1.00 0.00 C ATOM 0 H THR A 9 -6.970 -2.569 -2.780 1.00 0.00 H new ATOM 0 HA THR A 9 -6.376 -3.626 -0.141 1.00 0.00 H new ATOM 0 HB THR A 9 -6.794 -5.813 -1.463 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.944 -5.443 -3.479 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.237 -5.487 -1.457 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.481 -4.798 -0.000 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.999 -3.728 -1.325 1.00 0.00 H new ATOM 125 N ARG A 10 -4.380 -5.220 -0.812 1.00 0.00 N ATOM 126 CA ARG A 10 -3.019 -5.718 -0.917 1.00 0.00 C ATOM 127 C ARG A 10 -2.695 -6.164 -2.340 1.00 0.00 C ATOM 128 O ARG A 10 -3.515 -6.794 -3.006 1.00 0.00 O ATOM 129 CB ARG A 10 -2.833 -6.894 0.046 1.00 0.00 C ATOM 130 CG ARG A 10 -1.452 -7.523 -0.016 1.00 0.00 C ATOM 131 CD ARG A 10 -1.359 -8.769 0.855 1.00 0.00 C ATOM 132 NE ARG A 10 -2.201 -9.855 0.352 1.00 0.00 N ATOM 133 CZ ARG A 10 -2.349 -11.025 0.971 1.00 0.00 C ATOM 134 NH1 ARG A 10 -1.731 -11.253 2.124 1.00 0.00 N ATOM 135 NH2 ARG A 10 -3.117 -11.966 0.435 1.00 0.00 N ATOM 0 H ARG A 10 -4.969 -5.758 -0.176 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.338 -4.908 -0.656 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.021 -6.552 1.064 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.580 -7.656 -0.177 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.217 -7.783 -1.048 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.707 -6.797 0.308 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.323 -9.104 0.898 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.657 -8.522 1.874 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.704 -9.707 -0.523 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.141 -10.531 2.538 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.846 -12.150 2.596 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.593 -11.793 -0.450 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.231 -12.862 0.908 1.00 0.00 H new ATOM 149 N GLY A 11 -1.504 -5.817 -2.805 1.00 0.00 N ATOM 150 CA GLY A 11 -1.048 -6.300 -4.098 1.00 0.00 C ATOM 151 C GLY A 11 -1.217 -5.285 -5.207 1.00 0.00 C ATOM 152 O GLY A 11 -0.591 -5.397 -6.261 1.00 0.00 O ATOM 0 H GLY A 11 -0.845 -5.212 -2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.004 -6.577 -4.025 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.599 -7.205 -4.355 1.00 0.00 H new ATOM 156 N ASN A 12 -2.070 -4.298 -4.988 1.00 0.00 N ATOM 157 CA ASN A 12 -2.279 -3.253 -5.974 1.00 0.00 C ATOM 158 C ASN A 12 -1.274 -2.128 -5.777 1.00 0.00 C ATOM 159 O ASN A 12 -0.783 -1.901 -4.667 1.00 0.00 O ATOM 160 CB ASN A 12 -3.706 -2.721 -5.894 1.00 0.00 C ATOM 161 CG ASN A 12 -4.719 -3.699 -6.459 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.425 -4.449 -7.389 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.918 -3.703 -5.900 1.00 0.00 N ATOM 0 H ASN A 12 -2.627 -4.199 -4.139 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.128 -3.678 -6.966 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.953 -2.506 -4.854 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.771 -1.779 -6.439 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.636 -4.343 -6.238 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -6.124 -3.066 -5.131 1.00 0.00 H new ATOM 170 N PHE A 13 -0.966 -1.443 -6.868 1.00 0.00 N ATOM 171 CA PHE A 13 0.042 -0.393 -6.867 1.00 0.00 C ATOM 172 C PHE A 13 -0.438 0.818 -6.077 1.00 0.00 C ATOM 173 O PHE A 13 -1.566 1.283 -6.251 1.00 0.00 O ATOM 174 CB PHE A 13 0.379 0.013 -8.304 1.00 0.00 C ATOM 175 CG PHE A 13 1.507 1.001 -8.413 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.819 0.565 -8.493 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.254 2.364 -8.431 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.857 1.469 -8.596 1.00 0.00 C ATOM 179 CE2 PHE A 13 2.289 3.272 -8.532 1.00 0.00 C ATOM 180 CZ PHE A 13 3.592 2.825 -8.611 1.00 0.00 C ATOM 0 H PHE A 13 -1.405 -1.598 -7.775 1.00 0.00 H new ATOM 0 HA PHE A 13 0.941 -0.780 -6.387 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.637 -0.881 -8.872 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.510 0.440 -8.768 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.032 -0.494 -8.475 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.236 2.719 -8.365 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.876 1.117 -8.665 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.079 4.331 -8.549 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.403 3.534 -8.684 1.00 0.00 H new ATOM 190 N CYS A 14 0.428 1.326 -5.218 1.00 0.00 N ATOM 191 CA CYS A 14 0.110 2.486 -4.409 1.00 0.00 C ATOM 192 C CYS A 14 0.965 3.670 -4.837 1.00 0.00 C ATOM 193 O CYS A 14 2.170 3.533 -5.062 1.00 0.00 O ATOM 194 CB CYS A 14 0.325 2.181 -2.922 1.00 0.00 C ATOM 195 SG CYS A 14 -0.046 3.582 -1.812 1.00 0.00 S ATOM 0 H CYS A 14 1.363 0.949 -5.063 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.940 2.738 -4.558 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.301 1.334 -2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.360 1.876 -2.771 1.00 0.00 H new ATOM 200 N ALA A 15 0.328 4.825 -4.979 1.00 0.00 N ATOM 201 CA ALA A 15 1.031 6.058 -5.300 1.00 0.00 C ATOM 202 C ALA A 15 1.888 6.481 -4.111 1.00 0.00 C ATOM 203 O ALA A 15 1.535 6.178 -2.971 1.00 0.00 O ATOM 204 CB ALA A 15 0.026 7.144 -5.657 1.00 0.00 C ATOM 0 H ALA A 15 -0.681 4.933 -4.876 1.00 0.00 H new ATOM 0 HA ALA A 15 1.683 5.897 -6.158 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.556 8.066 -5.897 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.560 6.828 -6.520 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.638 7.317 -4.811 1.00 0.00 H new ATOM 210 N THR A 16 2.989 7.190 -4.380 1.00 0.00 N ATOM 211 CA THR A 16 3.972 7.534 -3.355 1.00 0.00 C ATOM 212 C THR A 16 3.308 8.031 -2.073 1.00 0.00 C ATOM 213 O THR A 16 2.550 8.999 -2.085 1.00 0.00 O ATOM 214 CB THR A 16 4.967 8.581 -3.870 1.00 0.00 C ATOM 215 OG1 THR A 16 4.269 9.612 -4.581 1.00 0.00 O ATOM 216 CG2 THR A 16 6.005 7.940 -4.779 1.00 0.00 C ATOM 0 H THR A 16 3.221 7.539 -5.310 1.00 0.00 H new ATOM 0 HA THR A 16 4.515 6.619 -3.121 1.00 0.00 H new ATOM 0 HB THR A 16 5.480 9.017 -3.013 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.448 9.844 -4.099 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.700 8.702 -5.132 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.553 7.178 -4.225 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.507 7.480 -5.632 1.00 0.00 H new ATOM 224 N PRO A 17 3.612 7.368 -0.953 1.00 0.00 N ATOM 225 CA PRO A 17 2.831 7.477 0.283 1.00 0.00 C ATOM 226 C PRO A 17 2.890 8.846 0.950 1.00 0.00 C ATOM 227 O PRO A 17 1.870 9.343 1.423 1.00 0.00 O ATOM 228 CB PRO A 17 3.457 6.417 1.197 1.00 0.00 C ATOM 229 CG PRO A 17 4.845 6.243 0.689 1.00 0.00 C ATOM 230 CD PRO A 17 4.769 6.468 -0.800 1.00 0.00 C ATOM 0 HA PRO A 17 1.770 7.333 0.076 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.455 6.742 2.237 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.901 5.481 1.154 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.525 6.954 1.158 1.00 0.00 H new ATOM 0 HG3 PRO A 17 5.222 5.246 0.915 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.683 6.920 -1.185 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.624 5.533 -1.340 1.00 0.00 H new ATOM 238 N GLU A 18 4.060 9.469 0.948 1.00 0.00 N ATOM 239 CA GLU A 18 4.318 10.624 1.809 1.00 0.00 C ATOM 240 C GLU A 18 3.379 11.802 1.530 1.00 0.00 C ATOM 241 O GLU A 18 3.162 12.647 2.400 1.00 0.00 O ATOM 242 CB GLU A 18 5.776 11.070 1.675 1.00 0.00 C ATOM 243 CG GLU A 18 6.213 12.042 2.755 1.00 0.00 C ATOM 244 CD GLU A 18 5.969 11.504 4.147 1.00 0.00 C ATOM 245 OE1 GLU A 18 6.724 10.609 4.583 1.00 0.00 O ATOM 246 OE2 GLU A 18 5.020 11.967 4.809 1.00 0.00 O ATOM 0 H GLU A 18 4.849 9.197 0.361 1.00 0.00 H new ATOM 0 HA GLU A 18 4.123 10.301 2.832 1.00 0.00 H new ATOM 0 HB2 GLU A 18 6.421 10.192 1.705 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.917 11.535 0.700 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.274 12.262 2.634 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.676 12.983 2.633 1.00 0.00 H new ATOM 253 N VAL A 19 2.813 11.865 0.335 1.00 0.00 N ATOM 254 CA VAL A 19 1.954 12.988 -0.018 1.00 0.00 C ATOM 255 C VAL A 19 0.508 12.802 0.463 1.00 0.00 C ATOM 256 O VAL A 19 -0.217 13.783 0.629 1.00 0.00 O ATOM 257 CB VAL A 19 1.964 13.267 -1.539 1.00 0.00 C ATOM 258 CG1 VAL A 19 3.359 13.674 -1.999 1.00 0.00 C ATOM 259 CG2 VAL A 19 1.482 12.057 -2.321 1.00 0.00 C ATOM 0 H VAL A 19 2.929 11.165 -0.398 1.00 0.00 H new ATOM 0 HA VAL A 19 2.373 13.850 0.501 1.00 0.00 H new ATOM 0 HB VAL A 19 1.277 14.091 -1.733 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.347 13.866 -3.072 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.667 14.577 -1.472 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.062 12.870 -1.783 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.500 12.282 -3.387 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.136 11.209 -2.118 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.464 11.811 -2.019 1.00 0.00 H new ATOM 269 N HIS A 20 0.085 11.562 0.712 1.00 0.00 N ATOM 270 CA HIS A 20 -1.312 11.311 1.091 1.00 0.00 C ATOM 271 C HIS A 20 -1.434 10.524 2.400 1.00 0.00 C ATOM 272 O HIS A 20 -2.395 10.702 3.146 1.00 0.00 O ATOM 273 CB HIS A 20 -2.054 10.574 -0.042 1.00 0.00 C ATOM 274 CG HIS A 20 -1.378 9.317 -0.518 1.00 0.00 C ATOM 275 ND1 HIS A 20 -1.741 8.055 -0.100 1.00 0.00 N ATOM 276 CD2 HIS A 20 -0.355 9.138 -1.384 1.00 0.00 C ATOM 277 CE1 HIS A 20 -0.965 7.159 -0.684 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.119 7.790 -1.466 1.00 0.00 N ATOM 0 H HIS A 20 0.673 10.730 0.661 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.775 12.284 1.255 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.058 10.324 0.301 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.166 11.253 -0.887 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.492 7.845 0.558 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.178 9.914 -1.913 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.017 6.090 -0.542 1.00 0.00 H new ATOM 287 N GLY A 21 -0.439 9.684 2.666 1.00 0.00 N ATOM 288 CA GLY A 21 -0.379 8.838 3.864 1.00 0.00 C ATOM 289 C GLY A 21 -1.507 7.812 4.000 1.00 0.00 C ATOM 290 O GLY A 21 -1.272 6.691 4.444 1.00 0.00 O ATOM 0 H GLY A 21 0.364 9.566 2.048 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.574 8.308 3.867 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.388 9.482 4.744 1.00 0.00 H new ATOM 294 N ASP A 22 -2.714 8.179 3.602 1.00 0.00 N ATOM 295 CA ASP A 22 -3.845 7.253 3.582 1.00 0.00 C ATOM 296 C ASP A 22 -4.093 6.765 2.164 1.00 0.00 C ATOM 297 O ASP A 22 -4.000 7.560 1.227 1.00 0.00 O ATOM 298 CB ASP A 22 -5.107 7.929 4.131 1.00 0.00 C ATOM 299 CG ASP A 22 -6.310 7.005 4.141 1.00 0.00 C ATOM 300 OD1 ASP A 22 -6.988 6.893 3.097 1.00 0.00 O ATOM 301 OD2 ASP A 22 -6.593 6.391 5.193 1.00 0.00 O ATOM 0 H ASP A 22 -2.942 9.121 3.284 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.604 6.400 4.217 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.915 8.279 5.145 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.335 8.808 3.528 1.00 0.00 H new ATOM 306 N TRP A 23 -4.401 5.479 2.003 1.00 0.00 N ATOM 307 CA TRP A 23 -4.759 4.921 0.696 1.00 0.00 C ATOM 308 C TRP A 23 -5.067 3.434 0.801 1.00 0.00 C ATOM 309 O TRP A 23 -6.080 2.959 0.282 1.00 0.00 O ATOM 310 CB TRP A 23 -3.640 5.138 -0.325 1.00 0.00 C ATOM 311 CG TRP A 23 -4.118 5.780 -1.592 1.00 0.00 C ATOM 312 CD1 TRP A 23 -4.831 6.938 -1.703 1.00 0.00 C ATOM 313 CD2 TRP A 23 -3.910 5.309 -2.928 1.00 0.00 C ATOM 314 NE1 TRP A 23 -5.083 7.213 -3.022 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.529 6.228 -3.795 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.263 4.200 -3.471 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.518 6.070 -5.178 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -3.252 4.042 -4.844 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.877 4.972 -5.683 1.00 0.00 C ATOM 0 H TRP A 23 -4.410 4.800 2.764 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.652 5.446 0.357 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.865 5.761 0.121 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.181 4.178 -0.562 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.151 7.549 -0.872 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.599 8.020 -3.371 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.779 3.477 -2.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.997 6.787 -5.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.753 3.187 -5.277 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.853 4.819 -6.752 1.00 0.00 H new ATOM 330 N CYS A 24 -4.191 2.704 1.470 1.00 0.00 N ATOM 331 CA CYS A 24 -4.345 1.267 1.610 1.00 0.00 C ATOM 332 C CYS A 24 -5.380 0.955 2.679 1.00 0.00 C ATOM 333 O CYS A 24 -5.449 1.633 3.703 1.00 0.00 O ATOM 334 CB CYS A 24 -3.008 0.630 1.977 1.00 0.00 C ATOM 335 SG CYS A 24 -1.596 1.209 0.977 1.00 0.00 S ATOM 0 H CYS A 24 -3.362 3.085 1.926 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.683 0.855 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.800 0.831 3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.093 -0.451 1.871 1.00 0.00 H new ATOM 340 N CYS A 25 -6.185 -0.065 2.441 1.00 0.00 N ATOM 341 CA CYS A 25 -7.256 -0.411 3.363 1.00 0.00 C ATOM 342 C CYS A 25 -6.752 -1.316 4.482 1.00 0.00 C ATOM 343 O CYS A 25 -5.849 -2.130 4.282 1.00 0.00 O ATOM 344 CB CYS A 25 -8.406 -1.096 2.621 1.00 0.00 C ATOM 345 SG CYS A 25 -10.062 -0.613 3.211 1.00 0.00 S ATOM 0 H CYS A 25 -6.119 -0.667 1.621 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.620 0.516 3.807 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.328 -0.864 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.297 -2.176 2.721 1.00 0.00 H new ATOM 350 N GLY A 26 -7.335 -1.150 5.660 1.00 0.00 N ATOM 351 CA GLY A 26 -7.022 -2.007 6.788 1.00 0.00 C ATOM 352 C GLY A 26 -5.652 -1.741 7.386 1.00 0.00 C ATOM 353 O GLY A 26 -5.200 -0.595 7.449 1.00 0.00 O ATOM 0 H GLY A 26 -8.028 -0.428 5.857 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.780 -1.871 7.560 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.075 -3.048 6.470 1.00 0.00 H new ATOM 357 N SER A 27 -4.986 -2.810 7.806 1.00 0.00 N ATOM 358 CA SER A 27 -3.680 -2.711 8.453 1.00 0.00 C ATOM 359 C SER A 27 -2.569 -2.547 7.416 1.00 0.00 C ATOM 360 O SER A 27 -1.381 -2.507 7.758 1.00 0.00 O ATOM 361 CB SER A 27 -3.424 -3.950 9.326 1.00 0.00 C ATOM 362 OG SER A 27 -2.149 -3.902 9.946 1.00 0.00 O ATOM 0 H SER A 27 -5.332 -3.765 7.709 1.00 0.00 H new ATOM 0 HA SER A 27 -3.679 -1.827 9.091 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.198 -4.022 10.090 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.497 -4.848 8.713 1.00 0.00 H new ATOM 0 HG SER A 27 -1.512 -3.454 9.351 1.00 0.00 H new ATOM 368 N LEU A 28 -2.960 -2.447 6.154 1.00 0.00 N ATOM 369 CA LEU A 28 -2.011 -2.281 5.069 1.00 0.00 C ATOM 370 C LEU A 28 -1.320 -0.931 5.153 1.00 0.00 C ATOM 371 O LEU A 28 -1.924 0.071 5.543 1.00 0.00 O ATOM 372 CB LEU A 28 -2.709 -2.388 3.714 1.00 0.00 C ATOM 373 CG LEU A 28 -2.888 -3.793 3.129 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.467 -4.770 4.135 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.782 -3.721 1.909 1.00 0.00 C ATOM 0 H LEU A 28 -3.935 -2.479 5.857 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.271 -3.076 5.163 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.695 -1.931 3.804 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.146 -1.792 2.996 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.901 -4.163 2.853 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.574 -5.750 3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.800 -4.846 4.994 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.444 -4.417 4.465 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.910 -4.720 1.492 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.754 -3.319 2.194 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.326 -3.072 1.162 1.00 0.00 H new ATOM 387 N LYS A 29 -0.059 -0.914 4.772 1.00 0.00 N ATOM 388 CA LYS A 29 0.710 0.315 4.717 1.00 0.00 C ATOM 389 C LYS A 29 1.245 0.510 3.309 1.00 0.00 C ATOM 390 O LYS A 29 1.654 -0.455 2.658 1.00 0.00 O ATOM 391 CB LYS A 29 1.865 0.283 5.725 1.00 0.00 C ATOM 392 CG LYS A 29 1.413 0.267 7.178 1.00 0.00 C ATOM 393 CD LYS A 29 2.599 0.330 8.126 1.00 0.00 C ATOM 394 CE LYS A 29 2.157 0.314 9.582 1.00 0.00 C ATOM 395 NZ LYS A 29 3.313 0.399 10.514 1.00 0.00 N ATOM 0 H LYS A 29 0.460 -1.746 4.493 1.00 0.00 H new ATOM 0 HA LYS A 29 0.060 1.150 4.979 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.476 -0.599 5.535 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.501 1.153 5.562 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.751 1.112 7.364 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.837 -0.638 7.372 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.261 -0.515 7.937 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.174 1.235 7.930 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.481 1.149 9.765 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.597 -0.599 9.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.969 0.385 11.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.946 -0.411 10.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.833 1.283 10.342 1.00 0.00 H new ATOM 409 N CYS A 30 1.214 1.743 2.830 1.00 0.00 N ATOM 410 CA CYS A 30 1.721 2.050 1.502 1.00 0.00 C ATOM 411 C CYS A 30 3.239 2.129 1.540 1.00 0.00 C ATOM 412 O CYS A 30 3.816 3.132 1.960 1.00 0.00 O ATOM 413 CB CYS A 30 1.123 3.359 0.979 1.00 0.00 C ATOM 414 SG CYS A 30 1.646 3.800 -0.710 1.00 0.00 S ATOM 0 H CYS A 30 0.844 2.546 3.339 1.00 0.00 H new ATOM 0 HA CYS A 30 1.424 1.254 0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.036 3.283 1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.400 4.167 1.655 1.00 0.00 H new ATOM 419 N VAL A 31 3.877 1.055 1.116 1.00 0.00 N ATOM 420 CA VAL A 31 5.322 0.952 1.171 1.00 0.00 C ATOM 421 C VAL A 31 5.861 0.344 -0.116 1.00 0.00 C ATOM 422 O VAL A 31 5.317 -0.640 -0.624 1.00 0.00 O ATOM 423 CB VAL A 31 5.778 0.125 2.397 1.00 0.00 C ATOM 424 CG1 VAL A 31 5.187 -1.275 2.363 1.00 0.00 C ATOM 425 CG2 VAL A 31 7.296 0.070 2.486 1.00 0.00 C ATOM 0 H VAL A 31 3.412 0.235 0.726 1.00 0.00 H new ATOM 0 HA VAL A 31 5.728 1.958 1.277 1.00 0.00 H new ATOM 0 HB VAL A 31 5.406 0.625 3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.524 -1.834 3.236 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.099 -1.211 2.371 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.514 -1.786 1.457 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.588 -0.517 3.356 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.697 -0.393 1.584 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.692 1.081 2.581 1.00 0.00 H new ATOM 435 N SER A 32 6.903 0.965 -0.663 1.00 0.00 N ATOM 436 CA SER A 32 7.510 0.516 -1.908 1.00 0.00 C ATOM 437 C SER A 32 6.480 0.521 -3.032 1.00 0.00 C ATOM 438 O SER A 32 6.514 -0.317 -3.929 1.00 0.00 O ATOM 439 CB SER A 32 8.096 -0.878 -1.722 1.00 0.00 C ATOM 440 OG SER A 32 8.976 -0.912 -0.609 1.00 0.00 O ATOM 0 H SER A 32 7.347 1.789 -0.257 1.00 0.00 H new ATOM 0 HA SER A 32 8.313 1.201 -2.180 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.291 -1.599 -1.577 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.632 -1.175 -2.624 1.00 0.00 H new ATOM 0 HG SER A 32 9.339 -1.816 -0.507 1.00 0.00 H new ATOM 446 N ASN A 33 5.558 1.476 -2.947 1.00 0.00 N ATOM 447 CA ASN A 33 4.494 1.642 -3.929 1.00 0.00 C ATOM 448 C ASN A 33 3.565 0.432 -3.974 1.00 0.00 C ATOM 449 O ASN A 33 2.910 0.178 -4.983 1.00 0.00 O ATOM 450 CB ASN A 33 5.077 1.919 -5.315 1.00 0.00 C ATOM 451 CG ASN A 33 5.680 3.304 -5.416 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.880 3.490 -5.221 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.845 4.292 -5.690 1.00 0.00 N ATOM 0 H ASN A 33 5.529 2.159 -2.190 1.00 0.00 H new ATOM 0 HA ASN A 33 3.899 2.501 -3.619 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.841 1.175 -5.541 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.294 1.810 -6.065 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.190 5.250 -5.746 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.856 4.096 -5.845 1.00 0.00 H new ATOM 460 N SER A 34 3.506 -0.305 -2.877 1.00 0.00 N ATOM 461 CA SER A 34 2.609 -1.441 -2.774 1.00 0.00 C ATOM 462 C SER A 34 1.967 -1.491 -1.395 1.00 0.00 C ATOM 463 O SER A 34 2.608 -1.183 -0.389 1.00 0.00 O ATOM 464 CB SER A 34 3.364 -2.738 -3.068 1.00 0.00 C ATOM 465 OG SER A 34 4.577 -2.810 -2.330 1.00 0.00 O ATOM 0 H SER A 34 4.070 -0.135 -2.044 1.00 0.00 H new ATOM 0 HA SER A 34 1.816 -1.328 -3.513 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.734 -3.592 -2.820 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.581 -2.801 -4.134 1.00 0.00 H new ATOM 0 HG SER A 34 4.617 -2.066 -1.694 1.00 0.00 H new ATOM 471 N CYS A 35 0.696 -1.848 -1.354 1.00 0.00 N ATOM 472 CA CYS A 35 -0.016 -1.959 -0.094 1.00 0.00 C ATOM 473 C CYS A 35 0.086 -3.369 0.459 1.00 0.00 C ATOM 474 O CYS A 35 -0.195 -4.345 -0.239 1.00 0.00 O ATOM 475 CB CYS A 35 -1.477 -1.570 -0.275 1.00 0.00 C ATOM 476 SG CYS A 35 -1.719 0.167 -0.763 1.00 0.00 S ATOM 0 H CYS A 35 0.136 -2.066 -2.178 1.00 0.00 H new ATOM 0 HA CYS A 35 0.444 -1.275 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.924 -2.216 -1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.011 -1.753 0.658 1.00 0.00 H new ATOM 481 N ARG A 36 0.491 -3.461 1.715 1.00 0.00 N ATOM 482 CA ARG A 36 0.666 -4.733 2.390 1.00 0.00 C ATOM 483 C ARG A 36 0.600 -4.521 3.896 1.00 0.00 C ATOM 484 O ARG A 36 0.037 -5.382 4.602 1.00 0.00 O ATOM 485 CB ARG A 36 2.001 -5.377 1.994 1.00 0.00 C ATOM 486 CG ARG A 36 3.219 -4.536 2.343 1.00 0.00 C ATOM 487 CD ARG A 36 4.501 -5.137 1.780 1.00 0.00 C ATOM 488 NE ARG A 36 4.763 -6.492 2.271 1.00 0.00 N ATOM 489 CZ ARG A 36 5.878 -7.170 2.004 1.00 0.00 C ATOM 490 NH1 ARG A 36 6.834 -6.615 1.268 1.00 0.00 N ATOM 491 NH2 ARG A 36 6.035 -8.403 2.469 1.00 0.00 N ATOM 492 OXT ARG A 36 1.080 -3.464 4.364 1.00 0.00 O ATOM 0 H ARG A 36 0.708 -2.651 2.296 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.134 -5.409 2.089 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.087 -6.345 2.488 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.998 -5.566 0.920 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.088 -3.527 1.952 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.303 -4.450 3.426 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.439 -5.157 0.692 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.342 -4.494 2.040 1.00 0.00 H new ATOM 0 HE ARG A 36 4.053 -6.941 2.849 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.715 -5.669 0.907 1.00 0.00 H new ATOM 0 HH12 ARG A 36 7.687 -7.135 1.064 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.301 -8.833 3.032 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.890 -8.921 2.263 1.00 0.00 H new