USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 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= 0.214 USER MOD Set 1.2: A 12 ASN : amide:sc= 0.171 K(o=0.39,f=-0.89!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HE2:sc= -0.168 K(o=-0.17,f=-1.9) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 164:sc= -0.0132 (180deg=-0.317) USER MOD Single : A 32 SER OG : rot -49:sc= 0.429 USER MOD Single : A 33 ASN : amide:sc= 1.15 K(o=1.2,f=-0.0012) USER MOD Single : A 34 SER OG : rot 11:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 -10.381 1.872 -1.468 1.00 0.00 N ATOM 86 CA CYS A 7 -9.089 1.663 -0.849 1.00 0.00 C ATOM 87 C CYS A 7 -8.285 0.676 -1.676 1.00 0.00 C ATOM 88 O CYS A 7 -8.834 -0.286 -2.218 1.00 0.00 O ATOM 89 CB CYS A 7 -9.244 1.159 0.590 1.00 0.00 C ATOM 90 SG CYS A 7 -10.054 -0.467 0.748 1.00 0.00 S ATOM 0 HA CYS A 7 -8.560 2.615 -0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.257 1.104 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.818 1.892 1.157 1.00 0.00 H new ATOM 95 N VAL A 8 -6.994 0.926 -1.801 1.00 0.00 N ATOM 96 CA VAL A 8 -6.129 0.043 -2.562 1.00 0.00 C ATOM 97 C VAL A 8 -5.688 -1.143 -1.703 1.00 0.00 C ATOM 98 O VAL A 8 -5.188 -0.978 -0.586 1.00 0.00 O ATOM 99 CB VAL A 8 -4.912 0.795 -3.159 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.131 1.549 -2.095 1.00 0.00 C ATOM 101 CG2 VAL A 8 -3.999 -0.163 -3.907 1.00 0.00 C ATOM 0 H VAL A 8 -6.523 1.730 -1.387 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.704 -0.340 -3.405 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.303 1.530 -3.863 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.287 2.061 -2.557 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.782 2.281 -1.616 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.763 0.846 -1.347 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.152 0.387 -4.317 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -3.636 -0.930 -3.222 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.553 -0.634 -4.719 1.00 0.00 H new ATOM 111 N THR A 9 -5.927 -2.333 -2.228 1.00 0.00 N ATOM 112 CA THR A 9 -5.670 -3.571 -1.513 1.00 0.00 C ATOM 113 C THR A 9 -4.203 -3.989 -1.578 1.00 0.00 C ATOM 114 O THR A 9 -3.396 -3.390 -2.297 1.00 0.00 O ATOM 115 CB THR A 9 -6.554 -4.696 -2.071 1.00 0.00 C ATOM 116 OG1 THR A 9 -6.530 -4.665 -3.504 1.00 0.00 O ATOM 117 CG2 THR A 9 -7.983 -4.548 -1.581 1.00 0.00 C ATOM 0 H THR A 9 -6.306 -2.468 -3.165 1.00 0.00 H new ATOM 0 HA THR A 9 -5.913 -3.391 -0.466 1.00 0.00 H new ATOM 0 HB THR A 9 -6.163 -5.651 -1.720 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.094 -5.385 -3.856 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.593 -5.355 -1.988 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.001 -4.593 -0.492 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.383 -3.589 -1.911 1.00 0.00 H new ATOM 125 N ARG A 10 -3.869 -5.016 -0.803 1.00 0.00 N ATOM 126 CA ARG A 10 -2.513 -5.527 -0.716 1.00 0.00 C ATOM 127 C ARG A 10 -1.988 -5.969 -2.083 1.00 0.00 C ATOM 128 O ARG A 10 -2.657 -6.702 -2.813 1.00 0.00 O ATOM 129 CB ARG A 10 -2.472 -6.701 0.269 1.00 0.00 C ATOM 130 CG ARG A 10 -1.138 -7.430 0.298 1.00 0.00 C ATOM 131 CD ARG A 10 -1.179 -8.653 1.210 1.00 0.00 C ATOM 132 NE ARG A 10 -2.077 -9.688 0.698 1.00 0.00 N ATOM 133 CZ ARG A 10 -2.155 -10.921 1.196 1.00 0.00 C ATOM 134 NH1 ARG A 10 -1.372 -11.286 2.206 1.00 0.00 N ATOM 135 NH2 ARG A 10 -3.009 -11.793 0.678 1.00 0.00 N ATOM 0 H ARG A 10 -4.537 -5.517 -0.217 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.868 -4.724 -0.360 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.696 -6.332 1.270 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.258 -7.410 0.008 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.871 -7.739 -0.713 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.359 -6.748 0.639 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.174 -9.063 1.312 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.503 -8.352 2.206 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.681 -9.451 -0.089 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.708 -10.621 2.603 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.435 -12.231 2.584 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.607 -11.520 -0.102 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.068 -12.737 1.060 1.00 0.00 H new ATOM 149 N GLY A 11 -0.790 -5.506 -2.417 1.00 0.00 N ATOM 150 CA GLY A 11 -0.141 -5.913 -3.650 1.00 0.00 C ATOM 151 C GLY A 11 -0.377 -4.947 -4.793 1.00 0.00 C ATOM 152 O GLY A 11 0.381 -4.926 -5.762 1.00 0.00 O ATOM 0 H GLY A 11 -0.252 -4.850 -1.851 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.931 -6.005 -3.476 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.504 -6.900 -3.936 1.00 0.00 H new ATOM 156 N ASN A 12 -1.416 -4.137 -4.679 1.00 0.00 N ATOM 157 CA ASN A 12 -1.761 -3.189 -5.726 1.00 0.00 C ATOM 158 C ASN A 12 -0.989 -1.887 -5.565 1.00 0.00 C ATOM 159 O ASN A 12 -0.428 -1.610 -4.499 1.00 0.00 O ATOM 160 CB ASN A 12 -3.267 -2.934 -5.734 1.00 0.00 C ATOM 161 CG ASN A 12 -4.026 -4.044 -6.437 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.535 -4.630 -7.398 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.214 -4.361 -5.953 1.00 0.00 N ATOM 0 H ASN A 12 -2.037 -4.117 -3.870 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.479 -3.622 -6.686 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.625 -2.843 -4.709 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.472 -1.985 -6.229 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.754 -5.114 -6.379 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.591 -3.853 -5.153 1.00 0.00 H new ATOM 170 N PHE A 13 -0.947 -1.110 -6.644 1.00 0.00 N ATOM 171 CA PHE A 13 -0.155 0.115 -6.696 1.00 0.00 C ATOM 172 C PHE A 13 -0.596 1.122 -5.641 1.00 0.00 C ATOM 173 O PHE A 13 -1.742 1.575 -5.627 1.00 0.00 O ATOM 174 CB PHE A 13 -0.245 0.744 -8.092 1.00 0.00 C ATOM 175 CG PHE A 13 0.628 1.956 -8.268 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.966 1.817 -8.594 1.00 0.00 C ATOM 177 CD2 PHE A 13 0.109 3.231 -8.108 1.00 0.00 C ATOM 178 CE1 PHE A 13 2.773 2.927 -8.756 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.910 4.344 -8.269 1.00 0.00 C ATOM 180 CZ PHE A 13 2.243 4.192 -8.593 1.00 0.00 C ATOM 0 H PHE A 13 -1.459 -1.311 -7.503 1.00 0.00 H new ATOM 0 HA PHE A 13 0.880 -0.154 -6.484 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.032 -0.003 -8.836 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.280 1.022 -8.289 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.384 0.830 -8.723 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.933 3.355 -7.855 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.816 2.806 -9.009 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.494 5.332 -8.142 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.871 5.061 -8.719 1.00 0.00 H new ATOM 190 N CYS A 14 0.335 1.467 -4.769 1.00 0.00 N ATOM 191 CA CYS A 14 0.103 2.451 -3.730 1.00 0.00 C ATOM 192 C CYS A 14 0.779 3.766 -4.095 1.00 0.00 C ATOM 193 O CYS A 14 1.949 3.786 -4.486 1.00 0.00 O ATOM 194 CB CYS A 14 0.639 1.937 -2.392 1.00 0.00 C ATOM 195 SG CYS A 14 0.750 3.206 -1.092 1.00 0.00 S ATOM 0 H CYS A 14 1.275 1.071 -4.763 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.970 2.621 -3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.005 1.130 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.629 1.509 -2.551 1.00 0.00 H new ATOM 200 N ALA A 15 0.032 4.854 -3.995 1.00 0.00 N ATOM 201 CA ALA A 15 0.575 6.184 -4.217 1.00 0.00 C ATOM 202 C ALA A 15 0.842 6.848 -2.874 1.00 0.00 C ATOM 203 O ALA A 15 0.237 6.459 -1.874 1.00 0.00 O ATOM 204 CB ALA A 15 -0.389 7.017 -5.052 1.00 0.00 C ATOM 0 H ALA A 15 -0.960 4.841 -3.759 1.00 0.00 H new ATOM 0 HA ALA A 15 1.513 6.107 -4.767 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.031 8.010 -5.210 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.548 6.533 -6.016 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.341 7.105 -4.529 1.00 0.00 H new ATOM 210 N THR A 16 1.741 7.835 -2.852 1.00 0.00 N ATOM 211 CA THR A 16 2.122 8.516 -1.618 1.00 0.00 C ATOM 212 C THR A 16 0.918 8.853 -0.737 1.00 0.00 C ATOM 213 O THR A 16 0.005 9.586 -1.135 1.00 0.00 O ATOM 214 CB THR A 16 2.927 9.793 -1.900 1.00 0.00 C ATOM 215 OG1 THR A 16 2.336 10.531 -2.977 1.00 0.00 O ATOM 216 CG2 THR A 16 4.372 9.460 -2.233 1.00 0.00 C ATOM 0 H THR A 16 2.220 8.181 -3.683 1.00 0.00 H new ATOM 0 HA THR A 16 2.752 7.812 -1.074 1.00 0.00 H new ATOM 0 HB THR A 16 2.911 10.406 -0.999 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.859 11.343 -3.143 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.922 10.381 -2.429 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.828 8.937 -1.392 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.404 8.823 -3.117 1.00 0.00 H new ATOM 224 N PRO A 17 0.906 8.285 0.473 1.00 0.00 N ATOM 225 CA PRO A 17 -0.218 8.390 1.401 1.00 0.00 C ATOM 226 C PRO A 17 -0.426 9.794 1.962 1.00 0.00 C ATOM 227 O PRO A 17 -1.563 10.235 2.122 1.00 0.00 O ATOM 228 CB PRO A 17 0.158 7.422 2.530 1.00 0.00 C ATOM 229 CG PRO A 17 1.640 7.323 2.478 1.00 0.00 C ATOM 230 CD PRO A 17 2.011 7.479 1.026 1.00 0.00 C ATOM 0 HA PRO A 17 -1.158 8.158 0.900 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.178 7.795 3.497 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.308 6.447 2.385 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.105 8.099 3.086 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.982 6.364 2.868 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.972 7.981 0.909 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.093 6.514 0.527 1.00 0.00 H new ATOM 238 N GLU A 18 0.668 10.500 2.234 1.00 0.00 N ATOM 239 CA GLU A 18 0.607 11.760 2.974 1.00 0.00 C ATOM 240 C GLU A 18 -0.200 12.824 2.231 1.00 0.00 C ATOM 241 O GLU A 18 -0.823 13.686 2.852 1.00 0.00 O ATOM 242 CB GLU A 18 2.018 12.280 3.259 1.00 0.00 C ATOM 243 CG GLU A 18 2.063 13.397 4.287 1.00 0.00 C ATOM 244 CD GLU A 18 1.571 12.952 5.649 1.00 0.00 C ATOM 245 OE1 GLU A 18 2.377 12.388 6.420 1.00 0.00 O ATOM 246 OE2 GLU A 18 0.379 13.156 5.957 1.00 0.00 O ATOM 0 H GLU A 18 1.608 10.222 1.954 1.00 0.00 H new ATOM 0 HA GLU A 18 0.098 11.556 3.916 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.637 11.453 3.607 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.458 12.637 2.328 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.086 13.764 4.376 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.454 14.231 3.939 1.00 0.00 H new ATOM 253 N VAL A 19 -0.209 12.758 0.909 1.00 0.00 N ATOM 254 CA VAL A 19 -0.899 13.765 0.117 1.00 0.00 C ATOM 255 C VAL A 19 -2.361 13.395 -0.135 1.00 0.00 C ATOM 256 O VAL A 19 -3.085 14.135 -0.797 1.00 0.00 O ATOM 257 CB VAL A 19 -0.193 14.011 -1.238 1.00 0.00 C ATOM 258 CG1 VAL A 19 1.184 14.631 -1.026 1.00 0.00 C ATOM 259 CG2 VAL A 19 -0.074 12.714 -2.024 1.00 0.00 C ATOM 0 H VAL A 19 0.248 12.026 0.366 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.868 14.683 0.704 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.800 14.710 -1.813 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.662 14.795 -1.992 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.078 15.584 -0.507 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.798 13.958 -0.427 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.425 12.908 -2.973 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.507 11.992 -1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.069 12.311 -2.213 1.00 0.00 H new ATOM 269 N HIS A 20 -2.801 12.250 0.385 1.00 0.00 N ATOM 270 CA HIS A 20 -4.184 11.820 0.175 1.00 0.00 C ATOM 271 C HIS A 20 -4.888 11.516 1.494 1.00 0.00 C ATOM 272 O HIS A 20 -6.097 11.707 1.621 1.00 0.00 O ATOM 273 CB HIS A 20 -4.223 10.563 -0.702 1.00 0.00 C ATOM 274 CG HIS A 20 -3.598 10.731 -2.054 1.00 0.00 C ATOM 275 ND1 HIS A 20 -2.460 10.059 -2.449 1.00 0.00 N ATOM 276 CD2 HIS A 20 -3.971 11.485 -3.114 1.00 0.00 C ATOM 277 CE1 HIS A 20 -2.164 10.393 -3.692 1.00 0.00 C ATOM 278 NE2 HIS A 20 -3.065 11.255 -4.115 1.00 0.00 N ATOM 0 H HIS A 20 -2.233 11.614 0.944 1.00 0.00 H new ATOM 0 HA HIS A 20 -4.703 12.642 -0.319 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.714 9.754 -0.178 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.261 10.257 -0.831 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.930 9.406 -1.871 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -4.824 12.145 -3.162 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.326 10.022 -4.264 1.00 0.00 H new ATOM 287 N GLY A 21 -4.112 11.060 2.470 1.00 0.00 N ATOM 288 CA GLY A 21 -4.633 10.619 3.764 1.00 0.00 C ATOM 289 C GLY A 21 -5.517 9.378 3.677 1.00 0.00 C ATOM 290 O GLY A 21 -5.498 8.532 4.574 1.00 0.00 O ATOM 0 H GLY A 21 -3.098 10.984 2.388 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.796 10.413 4.432 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.205 11.432 4.212 1.00 0.00 H new ATOM 294 N ASP A 22 -6.278 9.268 2.601 1.00 0.00 N ATOM 295 CA ASP A 22 -7.032 8.062 2.285 1.00 0.00 C ATOM 296 C ASP A 22 -6.297 7.279 1.206 1.00 0.00 C ATOM 297 O ASP A 22 -5.925 7.855 0.182 1.00 0.00 O ATOM 298 CB ASP A 22 -8.442 8.429 1.818 1.00 0.00 C ATOM 299 CG ASP A 22 -9.343 7.222 1.653 1.00 0.00 C ATOM 300 OD1 ASP A 22 -9.402 6.388 2.579 1.00 0.00 O ATOM 301 OD2 ASP A 22 -10.032 7.122 0.618 1.00 0.00 O ATOM 0 H ASP A 22 -6.392 10.016 1.917 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.120 7.443 3.178 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.890 9.115 2.537 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.378 8.960 0.868 1.00 0.00 H new ATOM 306 N TRP A 23 -6.066 5.988 1.420 1.00 0.00 N ATOM 307 CA TRP A 23 -5.302 5.209 0.456 1.00 0.00 C ATOM 308 C TRP A 23 -5.562 3.702 0.576 1.00 0.00 C ATOM 309 O TRP A 23 -6.512 3.183 -0.010 1.00 0.00 O ATOM 310 CB TRP A 23 -3.794 5.543 0.550 1.00 0.00 C ATOM 311 CG TRP A 23 -3.252 5.679 1.955 1.00 0.00 C ATOM 312 CD1 TRP A 23 -3.571 6.647 2.869 1.00 0.00 C ATOM 313 CD2 TRP A 23 -2.271 4.848 2.589 1.00 0.00 C ATOM 314 NE1 TRP A 23 -2.877 6.449 4.033 1.00 0.00 N ATOM 315 CE2 TRP A 23 -2.070 5.355 3.889 1.00 0.00 C ATOM 316 CE3 TRP A 23 -1.552 3.721 2.192 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -1.181 4.771 4.787 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -0.667 3.144 3.086 1.00 0.00 C ATOM 319 CH2 TRP A 23 -0.490 3.669 4.369 1.00 0.00 C ATOM 0 H TRP A 23 -6.390 5.468 2.236 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.649 5.496 -0.537 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.233 4.764 0.035 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.610 6.475 0.015 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.270 7.452 2.697 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.950 7.025 4.872 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.684 3.306 1.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.042 5.175 5.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.103 2.273 2.787 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.207 3.194 5.044 1.00 0.00 H new ATOM 330 N CYS A 24 -4.721 3.002 1.316 1.00 0.00 N ATOM 331 CA CYS A 24 -4.791 1.547 1.381 1.00 0.00 C ATOM 332 C CYS A 24 -5.852 1.063 2.356 1.00 0.00 C ATOM 333 O CYS A 24 -6.214 1.758 3.308 1.00 0.00 O ATOM 334 CB CYS A 24 -3.426 0.965 1.725 1.00 0.00 C ATOM 335 SG CYS A 24 -2.198 1.192 0.398 1.00 0.00 S ATOM 0 H CYS A 24 -3.980 3.415 1.882 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.086 1.190 0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.057 1.434 2.637 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.534 -0.099 1.934 1.00 0.00 H new ATOM 340 N CYS A 25 -6.353 -0.138 2.101 1.00 0.00 N ATOM 341 CA CYS A 25 -7.375 -0.746 2.942 1.00 0.00 C ATOM 342 C CYS A 25 -6.823 -1.086 4.321 1.00 0.00 C ATOM 343 O CYS A 25 -5.728 -1.638 4.445 1.00 0.00 O ATOM 344 CB CYS A 25 -7.917 -2.017 2.289 1.00 0.00 C ATOM 345 SG CYS A 25 -8.523 -1.790 0.582 1.00 0.00 S ATOM 0 H CYS A 25 -6.065 -0.715 1.311 1.00 0.00 H new ATOM 0 HA CYS A 25 -8.181 -0.021 3.055 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.131 -2.772 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.730 -2.407 2.901 1.00 0.00 H new ATOM 350 N GLY A 26 -7.597 -0.746 5.344 1.00 0.00 N ATOM 351 CA GLY A 26 -7.253 -1.086 6.711 1.00 0.00 C ATOM 352 C GLY A 26 -5.880 -0.606 7.143 1.00 0.00 C ATOM 353 O GLY A 26 -5.508 0.546 6.907 1.00 0.00 O ATOM 0 H GLY A 26 -8.472 -0.231 5.247 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.002 -0.660 7.379 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.301 -2.169 6.828 1.00 0.00 H new ATOM 357 N SER A 27 -5.123 -1.507 7.760 1.00 0.00 N ATOM 358 CA SER A 27 -3.840 -1.167 8.363 1.00 0.00 C ATOM 359 C SER A 27 -2.677 -1.479 7.424 1.00 0.00 C ATOM 360 O SER A 27 -1.533 -1.612 7.863 1.00 0.00 O ATOM 361 CB SER A 27 -3.670 -1.939 9.671 1.00 0.00 C ATOM 362 OG SER A 27 -4.828 -1.822 10.479 1.00 0.00 O ATOM 0 H SER A 27 -5.380 -2.489 7.856 1.00 0.00 H new ATOM 0 HA SER A 27 -3.832 -0.095 8.559 1.00 0.00 H new ATOM 0 HB2 SER A 27 -3.476 -2.990 9.456 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.803 -1.559 10.212 1.00 0.00 H new ATOM 0 HG SER A 27 -4.699 -2.325 11.310 1.00 0.00 H new ATOM 368 N LEU A 28 -2.979 -1.609 6.136 1.00 0.00 N ATOM 369 CA LEU A 28 -1.957 -1.866 5.128 1.00 0.00 C ATOM 370 C LEU A 28 -0.891 -0.778 5.136 1.00 0.00 C ATOM 371 O LEU A 28 -1.186 0.398 5.367 1.00 0.00 O ATOM 372 CB LEU A 28 -2.588 -1.948 3.740 1.00 0.00 C ATOM 373 CG LEU A 28 -2.784 -3.360 3.170 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.432 -4.301 4.175 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.629 -3.295 1.911 1.00 0.00 C ATOM 0 H LEU A 28 -3.927 -1.540 5.765 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.485 -2.818 5.370 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.559 -1.454 3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.967 -1.381 3.047 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.796 -3.758 2.936 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.550 -5.287 3.726 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.801 -4.378 5.060 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.410 -3.912 4.459 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.764 -4.300 1.511 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.602 -2.864 2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.128 -2.674 1.168 1.00 0.00 H new ATOM 387 N LYS A 29 0.341 -1.184 4.884 1.00 0.00 N ATOM 388 CA LYS A 29 1.474 -0.273 4.897 1.00 0.00 C ATOM 389 C LYS A 29 2.060 -0.156 3.496 1.00 0.00 C ATOM 390 O LYS A 29 2.136 -1.146 2.767 1.00 0.00 O ATOM 391 CB LYS A 29 2.521 -0.779 5.890 1.00 0.00 C ATOM 392 CG LYS A 29 1.971 -0.905 7.300 1.00 0.00 C ATOM 393 CD LYS A 29 2.918 -1.653 8.222 1.00 0.00 C ATOM 394 CE LYS A 29 2.310 -1.836 9.603 1.00 0.00 C ATOM 395 NZ LYS A 29 1.008 -2.555 9.549 1.00 0.00 N ATOM 0 H LYS A 29 0.585 -2.150 4.665 1.00 0.00 H new ATOM 0 HA LYS A 29 1.147 0.718 5.211 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.891 -1.749 5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.372 -0.098 5.895 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.783 0.089 7.705 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.012 -1.423 7.269 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.153 -2.627 7.793 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.857 -1.106 8.305 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.004 -2.391 10.234 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.166 -0.861 10.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.760 -2.897 10.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.268 -1.908 9.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.085 -3.364 8.899 1.00 0.00 H new ATOM 409 N CYS A 30 2.463 1.050 3.123 1.00 0.00 N ATOM 410 CA CYS A 30 2.901 1.316 1.760 1.00 0.00 C ATOM 411 C CYS A 30 4.412 1.162 1.631 1.00 0.00 C ATOM 412 O CYS A 30 5.181 1.978 2.143 1.00 0.00 O ATOM 413 CB CYS A 30 2.478 2.725 1.336 1.00 0.00 C ATOM 414 SG CYS A 30 2.670 3.063 -0.442 1.00 0.00 S ATOM 0 H CYS A 30 2.496 1.859 3.744 1.00 0.00 H new ATOM 0 HA CYS A 30 2.427 0.587 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.434 2.877 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.065 3.452 1.897 1.00 0.00 H new ATOM 419 N VAL A 31 4.831 0.114 0.943 1.00 0.00 N ATOM 420 CA VAL A 31 6.245 -0.153 0.742 1.00 0.00 C ATOM 421 C VAL A 31 6.517 -0.516 -0.716 1.00 0.00 C ATOM 422 O VAL A 31 5.833 -1.360 -1.294 1.00 0.00 O ATOM 423 CB VAL A 31 6.746 -1.271 1.689 1.00 0.00 C ATOM 424 CG1 VAL A 31 6.000 -2.574 1.457 1.00 0.00 C ATOM 425 CG2 VAL A 31 8.246 -1.473 1.544 1.00 0.00 C ATOM 0 H VAL A 31 4.208 -0.569 0.512 1.00 0.00 H new ATOM 0 HA VAL A 31 6.797 0.756 0.982 1.00 0.00 H new ATOM 0 HB VAL A 31 6.542 -0.952 2.711 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.378 -3.336 2.139 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.936 -2.421 1.637 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.150 -2.901 0.428 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.574 -2.263 2.219 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.478 -1.754 0.517 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.764 -0.546 1.792 1.00 0.00 H new ATOM 435 N SER A 32 7.492 0.163 -1.315 1.00 0.00 N ATOM 436 CA SER A 32 7.828 -0.024 -2.724 1.00 0.00 C ATOM 437 C SER A 32 6.604 0.244 -3.598 1.00 0.00 C ATOM 438 O SER A 32 6.401 -0.397 -4.635 1.00 0.00 O ATOM 439 CB SER A 32 8.366 -1.438 -2.949 1.00 0.00 C ATOM 440 OG SER A 32 8.865 -1.610 -4.267 1.00 0.00 O ATOM 0 H SER A 32 8.070 0.856 -0.839 1.00 0.00 H new ATOM 0 HA SER A 32 8.605 0.686 -3.005 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.160 -1.643 -2.230 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.573 -2.162 -2.763 1.00 0.00 H new ATOM 0 HG SER A 32 8.207 -1.277 -4.912 1.00 0.00 H new ATOM 446 N ASN A 33 5.792 1.199 -3.150 1.00 0.00 N ATOM 447 CA ASN A 33 4.557 1.577 -3.830 1.00 0.00 C ATOM 448 C ASN A 33 3.595 0.400 -3.928 1.00 0.00 C ATOM 449 O ASN A 33 2.788 0.308 -4.854 1.00 0.00 O ATOM 450 CB ASN A 33 4.846 2.166 -5.213 1.00 0.00 C ATOM 451 CG ASN A 33 5.434 3.563 -5.127 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.654 3.739 -5.134 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.574 4.564 -5.014 1.00 0.00 N ATOM 0 H ASN A 33 5.974 1.734 -2.301 1.00 0.00 H new ATOM 0 HA ASN A 33 4.075 2.349 -3.231 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.538 1.514 -5.747 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.924 2.196 -5.794 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.914 5.522 -4.929 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.571 4.377 -5.012 1.00 0.00 H new ATOM 460 N SER A 34 3.695 -0.505 -2.968 1.00 0.00 N ATOM 461 CA SER A 34 2.753 -1.600 -2.841 1.00 0.00 C ATOM 462 C SER A 34 2.396 -1.807 -1.378 1.00 0.00 C ATOM 463 O SER A 34 3.266 -1.814 -0.511 1.00 0.00 O ATOM 464 CB SER A 34 3.331 -2.881 -3.450 1.00 0.00 C ATOM 465 OG SER A 34 4.678 -3.095 -3.054 1.00 0.00 O ATOM 0 H SER A 34 4.428 -0.500 -2.259 1.00 0.00 H new ATOM 0 HA SER A 34 1.844 -1.351 -3.389 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.724 -3.734 -3.146 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.277 -2.822 -4.537 1.00 0.00 H new ATOM 0 HG SER A 34 4.909 -2.474 -2.332 1.00 0.00 H new ATOM 471 N CYS A 35 1.115 -1.939 -1.100 1.00 0.00 N ATOM 472 CA CYS A 35 0.663 -2.103 0.269 1.00 0.00 C ATOM 473 C CYS A 35 0.576 -3.559 0.668 1.00 0.00 C ATOM 474 O CYS A 35 0.331 -4.432 -0.165 1.00 0.00 O ATOM 475 CB CYS A 35 -0.680 -1.425 0.482 1.00 0.00 C ATOM 476 SG CYS A 35 -0.532 0.282 1.090 1.00 0.00 S ATOM 0 H CYS A 35 0.371 -1.936 -1.798 1.00 0.00 H new ATOM 0 HA CYS A 35 1.407 -1.626 0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.232 -1.422 -0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.265 -2.008 1.193 1.00 0.00 H new ATOM 481 N ARG A 36 0.791 -3.799 1.951 1.00 0.00 N ATOM 482 CA ARG A 36 0.731 -5.125 2.529 1.00 0.00 C ATOM 483 C ARG A 36 0.834 -5.015 4.041 1.00 0.00 C ATOM 484 O ARG A 36 1.130 -3.902 4.528 1.00 0.00 O ATOM 485 CB ARG A 36 1.853 -6.012 1.975 1.00 0.00 C ATOM 486 CG ARG A 36 3.240 -5.410 2.128 1.00 0.00 C ATOM 487 CD ARG A 36 4.303 -6.288 1.479 1.00 0.00 C ATOM 488 NE ARG A 36 4.062 -6.490 0.047 1.00 0.00 N ATOM 489 CZ ARG A 36 4.975 -6.276 -0.900 1.00 0.00 C ATOM 490 NH1 ARG A 36 6.178 -5.819 -0.578 1.00 0.00 N ATOM 491 NH2 ARG A 36 4.683 -6.520 -2.171 1.00 0.00 N ATOM 492 OXT ARG A 36 0.626 -6.025 4.736 1.00 0.00 O ATOM 0 H ARG A 36 1.015 -3.067 2.626 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.219 -5.588 2.264 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.827 -6.976 2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.664 -6.204 0.919 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.260 -4.418 1.676 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.468 -5.282 3.186 1.00 0.00 H new ATOM 0 HD2 ARG A 36 5.283 -5.831 1.619 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.327 -7.255 1.981 1.00 0.00 H new ATOM 0 HE ARG A 36 3.139 -6.814 -0.242 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.407 -5.630 0.398 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.874 -5.657 -1.306 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.759 -6.871 -2.424 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.382 -6.356 -2.895 1.00 0.00 H new