USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 317 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 24 CYS SG : rot 137:sc= 3.02 USER MOD Set 1.3: A 26 THR OG1 : rot 27:sc= 0.777 USER MOD Set 1.4: A 27 CYS SG : rot -53:sc= 2.71 USER MOD Set 1.5: A 29 SER OG : rot 82:sc= 1.17 USER MOD Set 1.6: A 49 GLN : amide:sc= 0.82 X(o=11,f=11) USER MOD Set 1.7: A 50 CYS SG : rot -132:sc= 2.77 USER MOD Set 2.1: A 12 CYS SG : rot 138:sc= 0.596 USER MOD Set 2.2: A 15 CYS SG : rot -83:sc= -3.41! USER MOD Set 2.3: A 32 HIS : no HD1:sc= -0.889 X(o=-6.3,f=-6.5) USER MOD Set 2.4: A 35 CYS SG : rot 137:sc= -2.55! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0.124 USER MOD Single : A 30 SER OG : rot 64:sc= -0.506 USER MOD Single : A 31 TYR OH : rot 180:sc= 0.994 USER MOD Single : A 34 HIS : no HD1:sc= -0.214 X(o=-0.21,f=-0.028) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N MET A 9 -7.724 5.484 -2.248 1.00 0.00 N ATOM 108 CA MET A 9 -6.742 5.857 -1.248 1.00 0.00 C ATOM 109 C MET A 9 -5.361 5.928 -1.878 1.00 0.00 C ATOM 110 O MET A 9 -4.560 4.994 -1.768 1.00 0.00 O ATOM 111 CB MET A 9 -6.752 4.856 -0.090 1.00 0.00 C ATOM 112 CG MET A 9 -7.925 5.039 0.857 1.00 0.00 C ATOM 113 SD MET A 9 -7.964 3.802 2.167 1.00 0.00 S ATOM 114 CE MET A 9 -8.775 2.447 1.321 1.00 0.00 C ATOM 0 HA MET A 9 -6.998 6.840 -0.853 1.00 0.00 H new ATOM 0 HB2 MET A 9 -6.776 3.844 -0.495 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.823 4.953 0.472 1.00 0.00 H new ATOM 0 HG2 MET A 9 -7.875 6.032 1.303 1.00 0.00 H new ATOM 0 HG3 MET A 9 -8.855 4.991 0.290 1.00 0.00 H new ATOM 0 HE1 MET A 9 -8.874 1.601 2.001 1.00 0.00 H new ATOM 0 HE2 MET A 9 -9.764 2.765 0.990 1.00 0.00 H new ATOM 0 HE3 MET A 9 -8.181 2.150 0.457 1.00 0.00 H new ATOM 124 N GLU A 10 -5.082 7.046 -2.535 1.00 0.00 N ATOM 125 CA GLU A 10 -3.790 7.262 -3.174 1.00 0.00 C ATOM 126 C GLU A 10 -2.756 7.700 -2.144 1.00 0.00 C ATOM 127 O GLU A 10 -1.930 8.578 -2.396 1.00 0.00 O ATOM 128 CB GLU A 10 -3.902 8.305 -4.292 1.00 0.00 C ATOM 129 CG GLU A 10 -5.297 8.883 -4.463 1.00 0.00 C ATOM 130 CD GLU A 10 -5.481 10.187 -3.718 1.00 0.00 C ATOM 131 OE1 GLU A 10 -5.825 10.148 -2.516 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.282 11.258 -4.330 1.00 0.00 O ATOM 0 H GLU A 10 -5.737 7.821 -2.640 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.467 6.320 -3.617 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.206 9.118 -4.087 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.591 7.849 -5.232 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.492 9.044 -5.523 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.032 8.160 -4.109 1.00 0.00 H new ATOM 139 N PHE A 11 -2.803 7.066 -0.986 1.00 0.00 N ATOM 140 CA PHE A 11 -1.880 7.348 0.092 1.00 0.00 C ATOM 141 C PHE A 11 -1.712 6.113 0.962 1.00 0.00 C ATOM 142 O PHE A 11 -2.467 5.146 0.841 1.00 0.00 O ATOM 143 CB PHE A 11 -2.371 8.541 0.933 1.00 0.00 C ATOM 144 CG PHE A 11 -3.506 8.221 1.866 1.00 0.00 C ATOM 145 CD1 PHE A 11 -4.794 8.049 1.384 1.00 0.00 C ATOM 146 CD2 PHE A 11 -3.285 8.103 3.230 1.00 0.00 C ATOM 147 CE1 PHE A 11 -5.837 7.762 2.240 1.00 0.00 C ATOM 148 CE2 PHE A 11 -4.325 7.815 4.093 1.00 0.00 C ATOM 149 CZ PHE A 11 -5.603 7.644 3.597 1.00 0.00 C ATOM 0 H PHE A 11 -3.485 6.340 -0.769 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.913 7.614 -0.335 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.535 8.926 1.517 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.684 9.339 0.260 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.984 8.141 0.325 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.288 8.238 3.622 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.835 7.630 1.850 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.139 7.724 5.153 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.418 7.418 4.269 1.00 0.00 H new ATOM 159 N CYS A 12 -0.707 6.149 1.815 1.00 0.00 N ATOM 160 CA CYS A 12 -0.414 5.049 2.713 1.00 0.00 C ATOM 161 C CYS A 12 -1.469 4.949 3.801 1.00 0.00 C ATOM 162 O CYS A 12 -1.495 5.777 4.706 1.00 0.00 O ATOM 163 CB CYS A 12 0.944 5.268 3.375 1.00 0.00 C ATOM 164 SG CYS A 12 2.234 4.122 2.860 1.00 0.00 S ATOM 0 H CYS A 12 -0.071 6.941 1.905 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.406 4.129 2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.276 6.284 3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.821 5.192 4.455 1.00 0.00 H new ATOM 0 HG CYS A 12 3.347 4.771 2.685 1.00 0.00 H new ATOM 170 N ARG A 13 -2.190 3.837 3.832 1.00 0.00 N ATOM 171 CA ARG A 13 -3.085 3.561 4.953 1.00 0.00 C ATOM 172 C ARG A 13 -2.287 2.940 6.098 1.00 0.00 C ATOM 173 O ARG A 13 -2.839 2.293 6.987 1.00 0.00 O ATOM 174 CB ARG A 13 -4.246 2.643 4.536 1.00 0.00 C ATOM 175 CG ARG A 13 -3.901 1.649 3.440 1.00 0.00 C ATOM 176 CD ARG A 13 -4.854 0.460 3.449 1.00 0.00 C ATOM 177 NE ARG A 13 -4.135 -0.810 3.384 1.00 0.00 N ATOM 178 CZ ARG A 13 -4.381 -1.771 2.490 1.00 0.00 C ATOM 179 NH1 ARG A 13 -5.444 -1.695 1.700 1.00 0.00 N ATOM 180 NH2 ARG A 13 -3.581 -2.824 2.422 1.00 0.00 N ATOM 0 H ARG A 13 -2.176 3.120 3.107 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.524 4.501 5.287 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.591 2.094 5.412 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.078 3.261 4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.944 2.145 2.470 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.878 1.298 3.573 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.462 0.488 4.353 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.537 0.535 2.603 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.396 -0.974 4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.078 -0.900 1.774 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.627 -2.432 1.019 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.781 -2.898 3.051 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.765 -3.561 1.741 1.00 0.00 H new ATOM 194 N VAL A 14 -0.975 3.162 6.061 1.00 0.00 N ATOM 195 CA VAL A 14 -0.062 2.655 7.070 1.00 0.00 C ATOM 196 C VAL A 14 0.653 3.806 7.778 1.00 0.00 C ATOM 197 O VAL A 14 0.694 3.866 9.007 1.00 0.00 O ATOM 198 CB VAL A 14 1.003 1.720 6.452 1.00 0.00 C ATOM 199 CG1 VAL A 14 1.564 0.787 7.512 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.431 0.926 5.280 1.00 0.00 C ATOM 0 H VAL A 14 -0.518 3.701 5.325 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.660 2.091 7.786 1.00 0.00 H new ATOM 0 HB VAL A 14 1.814 2.338 6.067 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.313 0.134 7.063 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.024 1.374 8.307 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.758 0.182 7.928 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.204 0.278 4.867 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.405 0.318 5.626 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.085 1.614 4.509 1.00 0.00 H new ATOM 210 N CYS A 15 1.272 4.685 6.994 1.00 0.00 N ATOM 211 CA CYS A 15 2.044 5.790 7.550 1.00 0.00 C ATOM 212 C CYS A 15 1.393 7.141 7.242 1.00 0.00 C ATOM 213 O CYS A 15 1.908 8.190 7.632 1.00 0.00 O ATOM 214 CB CYS A 15 3.471 5.753 6.998 1.00 0.00 C ATOM 215 SG CYS A 15 3.653 6.467 5.332 1.00 0.00 S ATOM 0 H CYS A 15 1.254 4.653 5.975 1.00 0.00 H new ATOM 0 HA CYS A 15 2.070 5.675 8.634 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.127 6.290 7.684 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.812 4.718 6.976 1.00 0.00 H new ATOM 0 HG CYS A 15 3.335 5.576 4.441 1.00 0.00 H new ATOM 220 N LYS A 16 0.265 7.093 6.537 1.00 0.00 N ATOM 221 CA LYS A 16 -0.497 8.288 6.163 1.00 0.00 C ATOM 222 C LYS A 16 0.241 9.152 5.139 1.00 0.00 C ATOM 223 O LYS A 16 -0.161 10.285 4.881 1.00 0.00 O ATOM 224 CB LYS A 16 -0.849 9.128 7.397 1.00 0.00 C ATOM 225 CG LYS A 16 -2.092 8.651 8.123 1.00 0.00 C ATOM 226 CD LYS A 16 -3.357 9.122 7.430 1.00 0.00 C ATOM 227 CE LYS A 16 -4.251 9.899 8.379 1.00 0.00 C ATOM 228 NZ LYS A 16 -4.487 11.289 7.908 1.00 0.00 N ATOM 0 H LYS A 16 -0.150 6.222 6.206 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.417 7.934 5.698 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.007 9.113 8.088 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.992 10.164 7.092 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.089 7.562 8.175 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.079 9.019 9.149 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.095 9.750 6.578 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.900 8.263 7.037 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.206 9.384 8.481 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.795 9.924 9.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.102 11.785 8.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.578 11.790 7.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.946 11.266 6.975 1.00 0.00 H new ATOM 242 N ASP A 17 1.303 8.622 4.541 1.00 0.00 N ATOM 243 CA ASP A 17 2.056 9.376 3.535 1.00 0.00 C ATOM 244 C ASP A 17 1.353 9.337 2.190 1.00 0.00 C ATOM 245 O ASP A 17 0.882 8.283 1.764 1.00 0.00 O ATOM 246 CB ASP A 17 3.468 8.832 3.367 1.00 0.00 C ATOM 247 CG ASP A 17 4.397 9.837 2.717 1.00 0.00 C ATOM 248 OD1 ASP A 17 4.386 9.936 1.475 1.00 0.00 O ATOM 249 OD2 ASP A 17 5.144 10.524 3.444 1.00 0.00 O ATOM 0 H ASP A 17 1.661 7.686 4.729 1.00 0.00 H new ATOM 0 HA ASP A 17 2.113 10.405 3.890 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.865 8.551 4.342 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.436 7.926 2.762 1.00 0.00 H new ATOM 254 N GLY A 18 1.314 10.475 1.513 1.00 0.00 N ATOM 255 CA GLY A 18 0.684 10.541 0.212 1.00 0.00 C ATOM 256 C GLY A 18 1.604 11.115 -0.843 1.00 0.00 C ATOM 257 O GLY A 18 1.145 11.735 -1.803 1.00 0.00 O ATOM 0 H GLY A 18 1.709 11.356 1.843 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.370 9.541 -0.088 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.216 11.152 0.277 1.00 0.00 H new ATOM 261 N GLY A 19 2.904 10.933 -0.654 1.00 0.00 N ATOM 262 CA GLY A 19 3.870 11.459 -1.597 1.00 0.00 C ATOM 263 C GLY A 19 4.118 10.519 -2.759 1.00 0.00 C ATOM 264 O GLY A 19 3.337 10.484 -3.715 1.00 0.00 O ATOM 0 H GLY A 19 3.307 10.430 0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.516 12.417 -1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.811 11.649 -1.080 1.00 0.00 H new ATOM 268 N GLU A 20 5.172 9.723 -2.658 1.00 0.00 N ATOM 269 CA GLU A 20 5.494 8.746 -3.684 1.00 0.00 C ATOM 270 C GLU A 20 5.268 7.341 -3.149 1.00 0.00 C ATOM 271 O GLU A 20 5.907 6.925 -2.182 1.00 0.00 O ATOM 272 CB GLU A 20 6.945 8.904 -4.151 1.00 0.00 C ATOM 273 CG GLU A 20 7.324 10.330 -4.516 1.00 0.00 C ATOM 274 CD GLU A 20 8.311 10.935 -3.539 1.00 0.00 C ATOM 275 OE1 GLU A 20 9.444 10.422 -3.435 1.00 0.00 O ATOM 276 OE2 GLU A 20 7.961 11.931 -2.873 1.00 0.00 O ATOM 0 H GLU A 20 5.821 9.736 -1.871 1.00 0.00 H new ATOM 0 HA GLU A 20 4.840 8.915 -4.539 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.610 8.552 -3.362 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.110 8.262 -5.016 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.754 10.343 -5.517 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.425 10.945 -4.547 1.00 0.00 H new ATOM 283 N LEU A 21 4.292 6.649 -3.710 1.00 0.00 N ATOM 284 CA LEU A 21 3.926 5.331 -3.225 1.00 0.00 C ATOM 285 C LEU A 21 3.662 4.383 -4.383 1.00 0.00 C ATOM 286 O LEU A 21 3.615 4.794 -5.542 1.00 0.00 O ATOM 287 CB LEU A 21 2.676 5.413 -2.343 1.00 0.00 C ATOM 288 CG LEU A 21 2.591 6.640 -1.437 1.00 0.00 C ATOM 289 CD1 LEU A 21 1.301 7.401 -1.693 1.00 0.00 C ATOM 290 CD2 LEU A 21 2.694 6.229 0.022 1.00 0.00 C ATOM 0 H LEU A 21 3.739 6.978 -4.501 1.00 0.00 H new ATOM 0 HA LEU A 21 4.760 4.949 -2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.796 5.396 -2.987 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.632 4.519 -1.720 1.00 0.00 H new ATOM 0 HG LEU A 21 3.427 7.300 -1.666 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.257 8.272 -1.039 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.270 7.726 -2.733 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.449 6.752 -1.491 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.632 7.114 0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.878 5.550 0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.647 5.728 0.192 1.00 0.00 H new ATOM 302 N LEU A 22 3.393 3.137 -4.047 1.00 0.00 N ATOM 303 CA LEU A 22 3.007 2.142 -5.029 1.00 0.00 C ATOM 304 C LEU A 22 1.700 1.496 -4.584 1.00 0.00 C ATOM 305 O LEU A 22 1.501 1.259 -3.392 1.00 0.00 O ATOM 306 CB LEU A 22 4.131 1.109 -5.211 1.00 0.00 C ATOM 307 CG LEU A 22 3.889 -0.273 -4.604 1.00 0.00 C ATOM 308 CD1 LEU A 22 4.355 -1.352 -5.565 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.608 -0.405 -3.270 1.00 0.00 C ATOM 0 H LEU A 22 3.435 2.786 -3.090 1.00 0.00 H new ATOM 0 HA LEU A 22 2.847 2.610 -6.000 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.312 0.986 -6.279 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.044 1.517 -4.777 1.00 0.00 H new ATOM 0 HG LEU A 22 2.820 -0.394 -4.429 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.179 -2.333 -5.124 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.802 -1.270 -6.500 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.420 -1.229 -5.762 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.424 -1.395 -2.854 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.679 -0.268 -3.419 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.237 0.353 -2.580 1.00 0.00 H new ATOM 321 N CYS A 23 0.743 1.420 -5.492 1.00 0.00 N ATOM 322 CA CYS A 23 -0.603 1.000 -5.133 1.00 0.00 C ATOM 323 C CYS A 23 -0.769 -0.511 -5.235 1.00 0.00 C ATOM 324 O CYS A 23 0.087 -1.205 -5.787 1.00 0.00 O ATOM 325 CB CYS A 23 -1.626 1.697 -6.028 1.00 0.00 C ATOM 326 SG CYS A 23 -0.957 3.085 -6.974 1.00 0.00 S ATOM 0 H CYS A 23 0.870 1.642 -6.479 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.772 1.285 -4.095 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.043 0.967 -6.721 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.449 2.056 -5.410 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.899 3.608 -7.702 1.00 0.00 H new ATOM 332 N CYS A 24 -1.890 -0.997 -4.712 1.00 0.00 N ATOM 333 CA CYS A 24 -2.226 -2.410 -4.747 1.00 0.00 C ATOM 334 C CYS A 24 -2.721 -2.810 -6.135 1.00 0.00 C ATOM 335 O CYS A 24 -2.837 -1.975 -7.040 1.00 0.00 O ATOM 336 CB CYS A 24 -3.304 -2.706 -3.697 1.00 0.00 C ATOM 337 SG CYS A 24 -3.596 -4.474 -3.360 1.00 0.00 S ATOM 0 H CYS A 24 -2.591 -0.417 -4.251 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.332 -2.992 -4.522 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.024 -2.216 -2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.241 -2.256 -4.025 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.709 -4.658 -2.078 1.00 0.00 H new ATOM 342 N ASP A 25 -3.079 -4.074 -6.273 1.00 0.00 N ATOM 343 CA ASP A 25 -3.612 -4.583 -7.524 1.00 0.00 C ATOM 344 C ASP A 25 -5.061 -5.000 -7.356 1.00 0.00 C ATOM 345 O ASP A 25 -5.727 -5.359 -8.324 1.00 0.00 O ATOM 346 CB ASP A 25 -2.795 -5.778 -8.017 1.00 0.00 C ATOM 347 CG ASP A 25 -2.823 -5.908 -9.527 1.00 0.00 C ATOM 348 OD1 ASP A 25 -2.509 -4.916 -10.221 1.00 0.00 O ATOM 349 OD2 ASP A 25 -3.167 -7.001 -10.029 1.00 0.00 O ATOM 0 H ASP A 25 -3.010 -4.770 -5.530 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.551 -3.782 -8.261 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.763 -5.673 -7.682 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.184 -6.692 -7.568 1.00 0.00 H new ATOM 354 N THR A 26 -5.512 -5.073 -6.114 1.00 0.00 N ATOM 355 CA THR A 26 -6.845 -5.580 -5.846 1.00 0.00 C ATOM 356 C THR A 26 -7.677 -4.606 -5.012 1.00 0.00 C ATOM 357 O THR A 26 -8.908 -4.613 -5.086 1.00 0.00 O ATOM 358 CB THR A 26 -6.773 -6.950 -5.155 1.00 0.00 C ATOM 359 OG1 THR A 26 -5.575 -7.041 -4.377 1.00 0.00 O ATOM 360 CG2 THR A 26 -6.783 -8.065 -6.188 1.00 0.00 C ATOM 0 H THR A 26 -4.983 -4.792 -5.288 1.00 0.00 H new ATOM 0 HA THR A 26 -7.345 -5.692 -6.808 1.00 0.00 H new ATOM 0 HB THR A 26 -7.642 -7.055 -4.505 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.297 -6.144 -4.098 1.00 0.00 H new ATOM 0 HG21 THR A 26 -6.731 -9.029 -5.683 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.701 -8.011 -6.773 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.924 -7.956 -6.850 1.00 0.00 H new ATOM 368 N CYS A 27 -7.014 -3.688 -4.319 1.00 0.00 N ATOM 369 CA CYS A 27 -7.725 -2.641 -3.603 1.00 0.00 C ATOM 370 C CYS A 27 -7.153 -1.274 -3.963 1.00 0.00 C ATOM 371 O CYS A 27 -6.018 -1.172 -4.430 1.00 0.00 O ATOM 372 CB CYS A 27 -7.675 -2.882 -2.087 1.00 0.00 C ATOM 373 SG CYS A 27 -6.047 -2.616 -1.320 1.00 0.00 S ATOM 0 H CYS A 27 -5.998 -3.648 -4.239 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.772 -2.664 -3.905 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.399 -2.224 -1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.992 -3.905 -1.886 1.00 0.00 H new ATOM 0 HG CYS A 27 -5.152 -3.319 -1.947 1.00 0.00 H new ATOM 378 N PRO A 28 -7.954 -0.209 -3.827 1.00 0.00 N ATOM 379 CA PRO A 28 -7.534 1.145 -4.188 1.00 0.00 C ATOM 380 C PRO A 28 -6.706 1.806 -3.089 1.00 0.00 C ATOM 381 O PRO A 28 -7.075 2.858 -2.572 1.00 0.00 O ATOM 382 CB PRO A 28 -8.862 1.876 -4.372 1.00 0.00 C ATOM 383 CG PRO A 28 -9.795 1.195 -3.432 1.00 0.00 C ATOM 384 CD PRO A 28 -9.358 -0.246 -3.369 1.00 0.00 C ATOM 0 HA PRO A 28 -6.894 1.159 -5.070 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.767 2.936 -4.139 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.214 1.806 -5.401 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.757 1.656 -2.445 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.825 1.274 -3.781 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.438 -0.645 -2.358 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.972 -0.878 -4.011 1.00 0.00 H new ATOM 392 N SER A 29 -5.618 1.159 -2.699 1.00 0.00 N ATOM 393 CA SER A 29 -4.764 1.667 -1.635 1.00 0.00 C ATOM 394 C SER A 29 -3.318 1.780 -2.107 1.00 0.00 C ATOM 395 O SER A 29 -2.907 1.086 -3.035 1.00 0.00 O ATOM 396 CB SER A 29 -4.851 0.743 -0.423 1.00 0.00 C ATOM 397 OG SER A 29 -6.132 0.137 -0.345 1.00 0.00 O ATOM 0 H SER A 29 -5.304 0.277 -3.105 1.00 0.00 H new ATOM 0 HA SER A 29 -5.108 2.663 -1.356 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.082 -0.027 -0.491 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.655 1.310 0.487 1.00 0.00 H new ATOM 0 HG SER A 29 -6.166 -0.634 -0.949 1.00 0.00 H new ATOM 403 N SER A 30 -2.551 2.662 -1.474 1.00 0.00 N ATOM 404 CA SER A 30 -1.152 2.846 -1.832 1.00 0.00 C ATOM 405 C SER A 30 -0.247 2.611 -0.625 1.00 0.00 C ATOM 406 O SER A 30 -0.644 2.847 0.518 1.00 0.00 O ATOM 407 CB SER A 30 -0.933 4.248 -2.406 1.00 0.00 C ATOM 408 OG SER A 30 -2.013 4.626 -3.244 1.00 0.00 O ATOM 0 H SER A 30 -2.875 3.258 -0.713 1.00 0.00 H new ATOM 0 HA SER A 30 -0.892 2.113 -2.595 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.830 4.966 -1.593 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.002 4.272 -2.973 1.00 0.00 H new ATOM 0 HG SER A 30 -2.834 4.684 -2.713 1.00 0.00 H new ATOM 414 N TYR A 31 0.930 2.058 -0.878 1.00 0.00 N ATOM 415 CA TYR A 31 1.858 1.698 0.183 1.00 0.00 C ATOM 416 C TYR A 31 3.249 2.259 -0.091 1.00 0.00 C ATOM 417 O TYR A 31 3.590 2.544 -1.237 1.00 0.00 O ATOM 418 CB TYR A 31 1.979 0.176 0.276 1.00 0.00 C ATOM 419 CG TYR A 31 1.079 -0.484 1.296 1.00 0.00 C ATOM 420 CD1 TYR A 31 -0.285 -0.235 1.321 1.00 0.00 C ATOM 421 CD2 TYR A 31 1.597 -1.392 2.210 1.00 0.00 C ATOM 422 CE1 TYR A 31 -1.106 -0.872 2.224 1.00 0.00 C ATOM 423 CE2 TYR A 31 0.783 -2.027 3.124 1.00 0.00 C ATOM 424 CZ TYR A 31 -0.568 -1.767 3.126 1.00 0.00 C ATOM 425 OH TYR A 31 -1.389 -2.414 4.023 1.00 0.00 O ATOM 0 H TYR A 31 1.267 1.848 -1.818 1.00 0.00 H new ATOM 0 HA TYR A 31 1.470 2.114 1.113 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.763 -0.249 -0.704 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.013 -0.076 0.512 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.710 0.470 0.621 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.656 -1.605 2.205 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.167 -0.672 2.226 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.203 -2.724 3.834 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.853 -3.010 4.586 1.00 0.00 H new ATOM 435 N HIS A 32 4.113 2.121 0.906 1.00 0.00 N ATOM 436 CA HIS A 32 5.546 2.279 0.700 1.00 0.00 C ATOM 437 C HIS A 32 6.131 0.876 0.634 1.00 0.00 C ATOM 438 O HIS A 32 5.476 -0.068 1.068 1.00 0.00 O ATOM 439 CB HIS A 32 6.192 3.055 1.857 1.00 0.00 C ATOM 440 CG HIS A 32 6.195 4.545 1.692 1.00 0.00 C ATOM 441 ND1 HIS A 32 5.421 5.354 2.482 1.00 0.00 N ATOM 442 CD2 HIS A 32 6.922 5.324 0.852 1.00 0.00 C ATOM 443 CE1 HIS A 32 5.683 6.592 2.122 1.00 0.00 C ATOM 444 NE2 HIS A 32 6.591 6.631 1.132 1.00 0.00 N ATOM 0 H HIS A 32 3.846 1.900 1.865 1.00 0.00 H new ATOM 0 HA HIS A 32 5.738 2.842 -0.213 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.667 2.807 2.780 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.221 2.715 1.974 1.00 0.00 H new ATOM 0 HD2 HIS A 32 7.626 4.984 0.106 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.227 7.465 2.565 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.962 7.465 0.677 1.00 0.00 H new ATOM 452 N ILE A 33 7.360 0.724 0.171 1.00 0.00 N ATOM 453 CA ILE A 33 7.969 -0.603 0.127 1.00 0.00 C ATOM 454 C ILE A 33 8.423 -1.027 1.520 1.00 0.00 C ATOM 455 O ILE A 33 8.733 -2.197 1.761 1.00 0.00 O ATOM 456 CB ILE A 33 9.155 -0.675 -0.862 1.00 0.00 C ATOM 457 CG1 ILE A 33 10.353 0.121 -0.341 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.735 -0.166 -2.233 1.00 0.00 C ATOM 459 CD1 ILE A 33 11.672 -0.311 -0.946 1.00 0.00 C ATOM 0 H ILE A 33 7.949 1.482 -0.174 1.00 0.00 H new ATOM 0 HA ILE A 33 7.204 -1.292 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 33 9.456 -1.719 -0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 33 10.195 1.179 -0.550 1.00 0.00 H new ATOM 0 HG13 ILE A 33 10.407 0.015 0.742 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.581 -0.223 -2.917 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.918 -0.779 -2.614 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.404 0.869 -2.151 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.478 0.295 -0.532 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.852 -1.361 -0.715 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.637 -0.178 -2.027 1.00 0.00 H new ATOM 470 N HIS A 34 8.402 -0.076 2.445 1.00 0.00 N ATOM 471 CA HIS A 34 8.777 -0.333 3.825 1.00 0.00 C ATOM 472 C HIS A 34 7.584 -0.136 4.758 1.00 0.00 C ATOM 473 O HIS A 34 7.746 -0.063 5.977 1.00 0.00 O ATOM 474 CB HIS A 34 9.913 0.602 4.238 1.00 0.00 C ATOM 475 CG HIS A 34 11.236 -0.081 4.363 1.00 0.00 C ATOM 476 ND1 HIS A 34 12.389 0.499 3.890 1.00 0.00 N ATOM 477 CD2 HIS A 34 11.537 -1.282 4.909 1.00 0.00 C ATOM 478 CE1 HIS A 34 13.358 -0.357 4.159 1.00 0.00 C ATOM 479 NE2 HIS A 34 12.889 -1.450 4.775 1.00 0.00 N ATOM 0 H HIS A 34 8.126 0.888 2.259 1.00 0.00 H new ATOM 0 HA HIS A 34 9.111 -1.368 3.902 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.996 1.405 3.505 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.662 1.066 5.192 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.844 -1.975 5.363 1.00 0.00 H new ATOM 0 HE1 HIS A 34 14.397 -0.196 3.913 1.00 0.00 H new ATOM 0 HE2 HIS A 34 13.435 -2.254 5.085 1.00 0.00 H new ATOM 487 N CYS A 35 6.390 -0.028 4.181 1.00 0.00 N ATOM 488 CA CYS A 35 5.185 0.203 4.965 1.00 0.00 C ATOM 489 C CYS A 35 4.275 -1.023 4.968 1.00 0.00 C ATOM 490 O CYS A 35 3.063 -0.908 5.129 1.00 0.00 O ATOM 491 CB CYS A 35 4.437 1.431 4.431 1.00 0.00 C ATOM 492 SG CYS A 35 5.076 3.003 5.097 1.00 0.00 S ATOM 0 H CYS A 35 6.234 -0.097 3.175 1.00 0.00 H new ATOM 0 HA CYS A 35 5.484 0.391 5.996 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.509 1.448 3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.379 1.341 4.679 1.00 0.00 H new ATOM 0 HG CYS A 35 5.163 3.877 4.139 1.00 0.00 H new ATOM 497 N LEU A 36 4.874 -2.201 4.903 1.00 0.00 N ATOM 498 CA LEU A 36 4.120 -3.441 5.000 1.00 0.00 C ATOM 499 C LEU A 36 4.852 -4.420 5.902 1.00 0.00 C ATOM 500 O LEU A 36 6.056 -4.273 6.128 1.00 0.00 O ATOM 501 CB LEU A 36 3.885 -4.056 3.616 1.00 0.00 C ATOM 502 CG LEU A 36 5.132 -4.239 2.750 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.079 -5.572 2.023 1.00 0.00 C ATOM 504 CD2 LEU A 36 5.257 -3.098 1.753 1.00 0.00 C ATOM 0 H LEU A 36 5.879 -2.325 4.784 1.00 0.00 H new ATOM 0 HA LEU A 36 3.145 -3.219 5.433 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.410 -5.028 3.747 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.179 -3.427 3.075 1.00 0.00 H new ATOM 0 HG LEU A 36 6.008 -4.231 3.398 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.973 -5.688 1.411 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.030 -6.382 2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.196 -5.604 1.385 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.149 -3.243 1.144 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.378 -3.079 1.109 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.334 -2.152 2.290 1.00 0.00 H new ATOM 516 N ARG A 37 4.112 -5.366 6.475 1.00 0.00 N ATOM 517 CA ARG A 37 4.677 -6.336 7.413 1.00 0.00 C ATOM 518 C ARG A 37 5.871 -7.082 6.801 1.00 0.00 C ATOM 519 O ARG A 37 6.990 -6.960 7.305 1.00 0.00 O ATOM 520 CB ARG A 37 3.601 -7.318 7.885 1.00 0.00 C ATOM 521 CG ARG A 37 3.621 -7.569 9.381 1.00 0.00 C ATOM 522 CD ARG A 37 4.585 -8.685 9.748 1.00 0.00 C ATOM 523 NE ARG A 37 4.261 -9.940 9.073 1.00 0.00 N ATOM 524 CZ ARG A 37 5.157 -10.879 8.775 1.00 0.00 C ATOM 525 NH1 ARG A 37 6.447 -10.667 9.008 1.00 0.00 N ATOM 526 NH2 ARG A 37 4.763 -12.025 8.231 1.00 0.00 N ATOM 0 H ARG A 37 3.113 -5.483 6.305 1.00 0.00 H new ATOM 0 HA ARG A 37 5.045 -5.786 8.279 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.621 -6.933 7.603 1.00 0.00 H new ATOM 0 HB3 ARG A 37 3.733 -8.266 7.364 1.00 0.00 H new ATOM 0 HG2 ARG A 37 3.908 -6.654 9.900 1.00 0.00 H new ATOM 0 HG3 ARG A 37 2.618 -7.827 9.721 1.00 0.00 H new ATOM 0 HD2 ARG A 37 5.600 -8.386 9.487 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.565 -8.839 10.827 1.00 0.00 H new ATOM 0 HE ARG A 37 3.289 -10.107 8.814 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.753 -9.784 9.416 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.132 -11.388 8.779 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.774 -12.186 8.041 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.450 -12.744 8.003 1.00 0.00 H new ATOM 540 N PRO A 38 5.691 -7.786 5.661 1.00 0.00 N ATOM 541 CA PRO A 38 6.800 -8.432 4.968 1.00 0.00 C ATOM 542 C PRO A 38 7.517 -7.454 4.040 1.00 0.00 C ATOM 543 O PRO A 38 7.413 -7.554 2.814 1.00 0.00 O ATOM 544 CB PRO A 38 6.103 -9.528 4.172 1.00 0.00 C ATOM 545 CG PRO A 38 4.756 -8.972 3.846 1.00 0.00 C ATOM 546 CD PRO A 38 4.427 -7.946 4.906 1.00 0.00 C ATOM 0 HA PRO A 38 7.570 -8.807 5.642 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.659 -9.772 3.267 1.00 0.00 H new ATOM 0 HB3 PRO A 38 6.021 -10.446 4.753 1.00 0.00 H new ATOM 0 HG2 PRO A 38 4.758 -8.516 2.856 1.00 0.00 H new ATOM 0 HG3 PRO A 38 4.007 -9.763 3.831 1.00 0.00 H new ATOM 0 HD2 PRO A 38 4.106 -7.004 4.462 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.618 -8.286 5.552 1.00 0.00 H new ATOM 554 N ALA A 39 8.134 -6.444 4.649 1.00 0.00 N ATOM 555 CA ALA A 39 8.772 -5.347 3.924 1.00 0.00 C ATOM 556 C ALA A 39 9.641 -5.850 2.774 1.00 0.00 C ATOM 557 O ALA A 39 10.353 -6.849 2.903 1.00 0.00 O ATOM 558 CB ALA A 39 9.598 -4.498 4.879 1.00 0.00 C ATOM 0 H ALA A 39 8.206 -6.363 5.663 1.00 0.00 H new ATOM 0 HA ALA A 39 7.981 -4.736 3.490 1.00 0.00 H new ATOM 0 HB1 ALA A 39 10.069 -3.684 4.328 1.00 0.00 H new ATOM 0 HB2 ALA A 39 8.950 -4.086 5.652 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.368 -5.115 5.342 1.00 0.00 H new ATOM 564 N LEU A 40 9.545 -5.173 1.645 1.00 0.00 N ATOM 565 CA LEU A 40 10.297 -5.556 0.462 1.00 0.00 C ATOM 566 C LEU A 40 11.718 -5.023 0.542 1.00 0.00 C ATOM 567 O LEU A 40 11.986 -4.050 1.248 1.00 0.00 O ATOM 568 CB LEU A 40 9.607 -5.029 -0.797 1.00 0.00 C ATOM 569 CG LEU A 40 8.150 -5.458 -0.962 1.00 0.00 C ATOM 570 CD1 LEU A 40 7.264 -4.249 -1.216 1.00 0.00 C ATOM 571 CD2 LEU A 40 8.020 -6.465 -2.093 1.00 0.00 C ATOM 0 H LEU A 40 8.952 -4.352 1.521 1.00 0.00 H new ATOM 0 HA LEU A 40 10.335 -6.644 0.413 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.651 -3.940 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.170 -5.364 -1.669 1.00 0.00 H new ATOM 0 HG LEU A 40 7.822 -5.934 -0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.230 -4.574 -1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.337 -3.561 -0.374 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.589 -3.744 -2.126 1.00 0.00 H new ATOM 0 HD21 LEU A 40 6.976 -6.761 -2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.365 -6.014 -3.023 1.00 0.00 H new ATOM 0 HD23 LEU A 40 8.626 -7.343 -1.870 1.00 0.00 H new ATOM 583 N TYR A 41 12.628 -5.658 -0.180 1.00 0.00 N ATOM 584 CA TYR A 41 14.018 -5.238 -0.192 1.00 0.00 C ATOM 585 C TYR A 41 14.290 -4.378 -1.417 1.00 0.00 C ATOM 586 O TYR A 41 15.315 -3.700 -1.507 1.00 0.00 O ATOM 587 CB TYR A 41 14.941 -6.457 -0.166 1.00 0.00 C ATOM 588 CG TYR A 41 14.904 -7.203 1.149 1.00 0.00 C ATOM 589 CD1 TYR A 41 15.512 -6.677 2.281 1.00 0.00 C ATOM 590 CD2 TYR A 41 14.249 -8.423 1.264 1.00 0.00 C ATOM 591 CE1 TYR A 41 15.474 -7.346 3.488 1.00 0.00 C ATOM 592 CE2 TYR A 41 14.210 -9.099 2.468 1.00 0.00 C ATOM 593 CZ TYR A 41 14.822 -8.555 3.578 1.00 0.00 C ATOM 594 OH TYR A 41 14.783 -9.224 4.782 1.00 0.00 O ATOM 0 H TYR A 41 12.427 -6.468 -0.766 1.00 0.00 H new ATOM 0 HA TYR A 41 14.218 -4.643 0.699 1.00 0.00 H new ATOM 0 HB2 TYR A 41 14.658 -7.136 -0.970 1.00 0.00 H new ATOM 0 HB3 TYR A 41 15.963 -6.135 -0.365 1.00 0.00 H new ATOM 0 HD1 TYR A 41 16.024 -5.728 2.216 1.00 0.00 H new ATOM 0 HD2 TYR A 41 13.763 -8.849 0.399 1.00 0.00 H new ATOM 0 HE1 TYR A 41 15.954 -6.923 4.358 1.00 0.00 H new ATOM 0 HE2 TYR A 41 13.702 -10.050 2.540 1.00 0.00 H new ATOM 0 HH TYR A 41 14.284 -10.060 4.675 1.00 0.00 H new ATOM 604 N GLU A 42 13.314 -4.343 -2.310 1.00 0.00 N ATOM 605 CA GLU A 42 13.372 -3.496 -3.489 1.00 0.00 C ATOM 606 C GLU A 42 11.975 -3.004 -3.838 1.00 0.00 C ATOM 607 O GLU A 42 10.989 -3.464 -3.263 1.00 0.00 O ATOM 608 CB GLU A 42 13.975 -4.256 -4.674 1.00 0.00 C ATOM 609 CG GLU A 42 13.348 -5.619 -4.921 1.00 0.00 C ATOM 610 CD GLU A 42 13.132 -5.901 -6.392 1.00 0.00 C ATOM 611 OE1 GLU A 42 13.960 -5.455 -7.220 1.00 0.00 O ATOM 612 OE2 GLU A 42 12.138 -6.578 -6.729 1.00 0.00 O ATOM 0 H GLU A 42 12.462 -4.899 -2.238 1.00 0.00 H new ATOM 0 HA GLU A 42 14.011 -2.640 -3.272 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.867 -3.650 -5.573 1.00 0.00 H new ATOM 0 HB3 GLU A 42 15.044 -4.385 -4.503 1.00 0.00 H new ATOM 0 HG2 GLU A 42 13.989 -6.392 -4.497 1.00 0.00 H new ATOM 0 HG3 GLU A 42 12.392 -5.675 -4.400 1.00 0.00 H new ATOM 619 N VAL A 43 11.896 -2.092 -4.788 1.00 0.00 N ATOM 620 CA VAL A 43 10.615 -1.568 -5.231 1.00 0.00 C ATOM 621 C VAL A 43 10.030 -2.457 -6.322 1.00 0.00 C ATOM 622 O VAL A 43 10.662 -2.664 -7.361 1.00 0.00 O ATOM 623 CB VAL A 43 10.746 -0.125 -5.762 1.00 0.00 C ATOM 624 CG1 VAL A 43 9.382 0.442 -6.128 1.00 0.00 C ATOM 625 CG2 VAL A 43 11.440 0.762 -4.739 1.00 0.00 C ATOM 0 H VAL A 43 12.704 -1.697 -5.269 1.00 0.00 H new ATOM 0 HA VAL A 43 9.949 -1.558 -4.368 1.00 0.00 H new ATOM 0 HB VAL A 43 11.357 -0.149 -6.665 1.00 0.00 H new ATOM 0 HG11 VAL A 43 9.499 1.460 -6.500 1.00 0.00 H new ATOM 0 HG12 VAL A 43 8.926 -0.177 -6.901 1.00 0.00 H new ATOM 0 HG13 VAL A 43 8.742 0.449 -5.245 1.00 0.00 H new ATOM 0 HG21 VAL A 43 11.523 1.775 -5.132 1.00 0.00 H new ATOM 0 HG22 VAL A 43 10.859 0.777 -3.817 1.00 0.00 H new ATOM 0 HG23 VAL A 43 12.436 0.370 -4.534 1.00 0.00 H new ATOM 635 N PRO A 44 8.845 -3.038 -6.073 1.00 0.00 N ATOM 636 CA PRO A 44 8.187 -3.941 -7.021 1.00 0.00 C ATOM 637 C PRO A 44 7.932 -3.282 -8.372 1.00 0.00 C ATOM 638 O PRO A 44 7.016 -2.469 -8.521 1.00 0.00 O ATOM 639 CB PRO A 44 6.859 -4.282 -6.337 1.00 0.00 C ATOM 640 CG PRO A 44 7.104 -4.038 -4.891 1.00 0.00 C ATOM 641 CD PRO A 44 8.072 -2.894 -4.827 1.00 0.00 C ATOM 0 HA PRO A 44 8.804 -4.812 -7.240 1.00 0.00 H new ATOM 0 HB2 PRO A 44 6.049 -3.657 -6.712 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.574 -5.318 -6.521 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.176 -3.795 -4.373 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.515 -4.925 -4.409 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.558 -1.934 -4.780 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.712 -2.956 -3.947 1.00 0.00 H new ATOM 649 N ASP A 45 8.747 -3.641 -9.351 1.00 0.00 N ATOM 650 CA ASP A 45 8.616 -3.105 -10.699 1.00 0.00 C ATOM 651 C ASP A 45 7.542 -3.866 -11.462 1.00 0.00 C ATOM 652 O ASP A 45 7.823 -4.871 -12.121 1.00 0.00 O ATOM 653 CB ASP A 45 9.950 -3.193 -11.445 1.00 0.00 C ATOM 654 CG ASP A 45 10.095 -2.120 -12.507 1.00 0.00 C ATOM 655 OD1 ASP A 45 9.152 -1.926 -13.306 1.00 0.00 O ATOM 656 OD2 ASP A 45 11.152 -1.455 -12.545 1.00 0.00 O ATOM 0 H ASP A 45 9.512 -4.306 -9.237 1.00 0.00 H new ATOM 0 HA ASP A 45 8.327 -2.057 -10.627 1.00 0.00 H new ATOM 0 HB2 ASP A 45 10.768 -3.105 -10.730 1.00 0.00 H new ATOM 0 HB3 ASP A 45 10.038 -4.175 -11.911 1.00 0.00 H new ATOM 661 N GLY A 46 6.304 -3.432 -11.305 1.00 0.00 N ATOM 662 CA GLY A 46 5.195 -4.106 -11.941 1.00 0.00 C ATOM 663 C GLY A 46 3.990 -4.191 -11.034 1.00 0.00 C ATOM 664 O GLY A 46 3.720 -3.270 -10.262 1.00 0.00 O ATOM 0 H GLY A 46 6.046 -2.620 -10.745 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.925 -3.577 -12.855 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.501 -5.111 -12.233 1.00 0.00 H new ATOM 668 N GLU A 47 3.256 -5.288 -11.139 1.00 0.00 N ATOM 669 CA GLU A 47 2.045 -5.482 -10.355 1.00 0.00 C ATOM 670 C GLU A 47 2.394 -5.945 -8.948 1.00 0.00 C ATOM 671 O GLU A 47 3.108 -6.938 -8.769 1.00 0.00 O ATOM 672 CB GLU A 47 1.143 -6.529 -11.009 1.00 0.00 C ATOM 673 CG GLU A 47 1.311 -6.634 -12.513 1.00 0.00 C ATOM 674 CD GLU A 47 2.305 -7.711 -12.888 1.00 0.00 C ATOM 675 OE1 GLU A 47 3.525 -7.458 -12.797 1.00 0.00 O ATOM 676 OE2 GLU A 47 1.873 -8.825 -13.244 1.00 0.00 O ATOM 0 H GLU A 47 3.480 -6.063 -11.764 1.00 0.00 H new ATOM 0 HA GLU A 47 1.520 -4.528 -10.308 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.349 -7.502 -10.562 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.104 -6.289 -10.786 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.347 -6.851 -12.973 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.645 -5.675 -12.910 1.00 0.00 H new ATOM 683 N TRP A 48 1.852 -5.264 -7.959 1.00 0.00 N ATOM 684 CA TRP A 48 2.054 -5.633 -6.569 1.00 0.00 C ATOM 685 C TRP A 48 0.710 -5.658 -5.848 1.00 0.00 C ATOM 686 O TRP A 48 -0.205 -4.923 -6.214 1.00 0.00 O ATOM 687 CB TRP A 48 3.012 -4.643 -5.901 1.00 0.00 C ATOM 688 CG TRP A 48 3.292 -4.940 -4.462 1.00 0.00 C ATOM 689 CD1 TRP A 48 4.121 -5.904 -3.965 1.00 0.00 C ATOM 690 CD2 TRP A 48 2.736 -4.265 -3.331 1.00 0.00 C ATOM 691 NE1 TRP A 48 4.116 -5.866 -2.594 1.00 0.00 N ATOM 692 CE2 TRP A 48 3.273 -4.868 -2.181 1.00 0.00 C ATOM 693 CE3 TRP A 48 1.838 -3.205 -3.181 1.00 0.00 C ATOM 694 CZ2 TRP A 48 2.939 -4.450 -0.897 1.00 0.00 C ATOM 695 CZ3 TRP A 48 1.507 -2.791 -1.907 1.00 0.00 C ATOM 696 CH2 TRP A 48 2.058 -3.410 -0.779 1.00 0.00 C ATOM 0 H TRP A 48 1.262 -4.443 -8.093 1.00 0.00 H new ATOM 0 HA TRP A 48 2.497 -6.627 -6.515 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.954 -4.639 -6.450 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.593 -3.640 -5.979 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.696 -6.595 -4.563 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.652 -6.481 -1.982 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.411 -2.719 -4.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 3.360 -4.929 -0.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.811 -1.975 -1.778 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.782 -3.059 0.205 1.00 0.00 H new ATOM 707 N GLN A 49 0.587 -6.524 -4.857 1.00 0.00 N ATOM 708 CA GLN A 49 -0.650 -6.653 -4.102 1.00 0.00 C ATOM 709 C GLN A 49 -0.368 -6.499 -2.613 1.00 0.00 C ATOM 710 O GLN A 49 0.621 -7.039 -2.104 1.00 0.00 O ATOM 711 CB GLN A 49 -1.294 -8.011 -4.392 1.00 0.00 C ATOM 712 CG GLN A 49 -2.534 -8.308 -3.566 1.00 0.00 C ATOM 713 CD GLN A 49 -3.181 -9.617 -3.967 1.00 0.00 C ATOM 714 OE1 GLN A 49 -2.639 -10.694 -3.715 1.00 0.00 O ATOM 715 NE2 GLN A 49 -4.340 -9.534 -4.595 1.00 0.00 N ATOM 0 H GLN A 49 1.332 -7.152 -4.554 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.342 -5.867 -4.405 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.557 -8.056 -5.449 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.557 -8.794 -4.213 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.266 -8.344 -2.510 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.252 -7.497 -3.685 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.754 -8.621 -4.784 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.821 -10.383 -4.891 1.00 0.00 H new ATOM 724 N CYS A 50 -1.203 -5.719 -1.935 1.00 0.00 N ATOM 725 CA CYS A 50 -1.021 -5.449 -0.519 1.00 0.00 C ATOM 726 C CYS A 50 -1.255 -6.708 0.314 1.00 0.00 C ATOM 727 O CYS A 50 -1.997 -7.614 -0.087 1.00 0.00 O ATOM 728 CB CYS A 50 -1.964 -4.324 -0.067 1.00 0.00 C ATOM 729 SG CYS A 50 -3.656 -4.867 0.337 1.00 0.00 S ATOM 0 H CYS A 50 -2.016 -5.262 -2.349 1.00 0.00 H new ATOM 0 HA CYS A 50 0.009 -5.129 -0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.534 -3.838 0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.016 -3.573 -0.855 1.00 0.00 H new ATOM 0 HG CYS A 50 -4.514 -4.079 -0.241 1.00 0.00 H new ATOM 734 N PRO A 51 -0.626 -6.781 1.496 1.00 0.00 N ATOM 735 CA PRO A 51 -0.767 -7.913 2.405 1.00 0.00 C ATOM 736 C PRO A 51 -2.060 -7.836 3.213 1.00 0.00 C ATOM 737 O PRO A 51 -2.257 -8.594 4.161 1.00 0.00 O ATOM 738 CB PRO A 51 0.455 -7.796 3.336 1.00 0.00 C ATOM 739 CG PRO A 51 1.240 -6.622 2.842 1.00 0.00 C ATOM 740 CD PRO A 51 0.289 -5.779 2.044 1.00 0.00 C ATOM 0 HA PRO A 51 -0.812 -8.861 1.869 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.145 -7.650 4.371 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.055 -8.706 3.308 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.656 -6.055 3.675 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.079 -6.947 2.227 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -0.230 -5.050 2.667 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.800 -5.221 1.259 1.00 0.00 H new ATOM 748 N ARG A 52 -2.944 -6.921 2.830 1.00 0.00 N ATOM 749 CA ARG A 52 -4.214 -6.765 3.521 1.00 0.00 C ATOM 750 C ARG A 52 -5.380 -7.106 2.603 1.00 0.00 C ATOM 751 O ARG A 52 -6.540 -7.047 3.012 1.00 0.00 O ATOM 752 CB ARG A 52 -4.365 -5.345 4.064 1.00 0.00 C ATOM 753 CG ARG A 52 -3.881 -5.184 5.496 1.00 0.00 C ATOM 754 CD ARG A 52 -4.619 -6.116 6.442 1.00 0.00 C ATOM 755 NE ARG A 52 -3.879 -6.339 7.681 1.00 0.00 N ATOM 756 CZ ARG A 52 -3.433 -7.529 8.080 1.00 0.00 C ATOM 757 NH1 ARG A 52 -3.700 -8.617 7.365 1.00 0.00 N ATOM 758 NH2 ARG A 52 -2.735 -7.632 9.205 1.00 0.00 N ATOM 0 H ARG A 52 -2.804 -6.280 2.049 1.00 0.00 H new ATOM 0 HA ARG A 52 -4.224 -7.460 4.361 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -3.810 -4.660 3.423 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -5.414 -5.054 4.009 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -2.811 -5.387 5.544 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -4.024 -4.152 5.816 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -5.597 -5.695 6.675 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -4.793 -7.071 5.947 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.692 -5.533 8.278 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -4.248 -8.542 6.508 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -3.357 -9.527 7.673 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -2.541 -6.800 9.763 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.393 -8.543 9.511 1.00 0.00 H new