USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 358 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 29 CYS SG : rot -25:sc= -53.4! USER MOD Set 1.2: A 33 TYR OH : rot 166:sc= -5.75! USER MOD Set 1.3: A 53 CYS SG : rot -48:sc= -53.7! USER MOD Set 1.4: A 56 CYS SG : rot -2:sc= -46.9! USER MOD Set 2.1: A 11 CYS SG : rot 168:sc= -39.1! USER MOD Set 2.2: A 13 CYS SG : rot -82:sc= -40.8! USER MOD Set 2.3: A 23 TYR OH : rot 180:sc= -1.12 USER MOD Set 2.4: A 34 HIS :FLIP no HE2:sc= -10.6! C(o=-1.3e+02!,f=-1.3e+02!) USER MOD Set 2.5: A 37 CYS SG : rot -129:sc= -38! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -159:sc= -0.645 (180deg=-1.31) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 158:sc= -0.192 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN :FLIP amide:sc= -1.2 F(o=-2.6!,f=-1.2) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot -32:sc= -0.53 USER MOD Single : A 55 GLN :FLIP amide:sc= -1.71! C(o=-4.1!,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -3.737 9.418 7.204 1.00 16.66 N ATOM 110 CA LEU A 9 -4.034 8.802 5.917 1.00 16.66 C ATOM 111 C LEU A 9 -2.912 7.854 5.522 1.00 16.66 C ATOM 112 O LEU A 9 -1.736 8.159 5.726 1.00 16.66 O ATOM 113 CB LEU A 9 -4.162 9.877 4.844 1.00 25.00 C ATOM 114 CG LEU A 9 -5.129 10.968 5.309 1.00 25.00 C ATOM 115 CD1 LEU A 9 -5.161 12.093 4.272 1.00 50.00 C ATOM 116 CD2 LEU A 9 -6.533 10.379 5.455 1.00 50.00 C ATOM 0 HA LEU A 9 -4.970 8.251 6.005 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -3.184 10.311 4.634 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -4.520 9.434 3.915 1.00 25.00 H new ATOM 0 HG LEU A 9 -4.796 11.361 6.270 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -5.849 12.872 4.601 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -4.162 12.515 4.162 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -5.495 11.695 3.314 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -7.221 11.157 5.786 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.865 9.986 4.494 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -6.515 9.574 6.189 1.00 50.00 H new ATOM 128 N TYR A 10 -3.269 6.699 4.965 1.00 25.00 N ATOM 129 CA TYR A 10 -2.269 5.725 4.564 1.00 25.00 C ATOM 130 C TYR A 10 -2.075 5.765 3.052 1.00 25.00 C ATOM 131 O TYR A 10 -1.041 6.220 2.564 1.00 25.00 O ATOM 132 CB TYR A 10 -2.740 4.360 5.048 1.00 25.00 C ATOM 133 CG TYR A 10 -3.293 4.568 6.436 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.614 5.002 6.602 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.474 4.377 7.553 1.00 25.00 C ATOM 136 CE1 TYR A 10 -5.114 5.240 7.889 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.976 4.609 8.837 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.295 5.042 9.006 1.00 25.00 C ATOM 139 OH TYR A 10 -4.789 5.277 10.273 1.00 25.00 O ATOM 0 H TYR A 10 -4.234 6.421 4.784 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.298 5.947 5.007 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.502 3.954 4.383 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.916 3.647 5.061 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -5.246 5.153 5.740 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.453 4.050 7.424 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -6.132 5.576 8.019 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -2.345 4.454 9.699 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.092 5.090 10.936 1.00 25.00 H new ATOM 149 N CYS A 11 -3.077 5.306 2.314 1.00 16.66 N ATOM 150 CA CYS A 11 -3.004 5.317 0.862 1.00 16.66 C ATOM 151 C CYS A 11 -2.393 6.617 0.364 1.00 16.66 C ATOM 152 O CYS A 11 -2.818 7.705 0.752 1.00 16.66 O ATOM 153 CB CYS A 11 -4.396 5.151 0.237 1.00 16.66 C ATOM 154 SG CYS A 11 -4.268 5.353 -1.584 1.00 16.66 S ATOM 0 H CYS A 11 -3.943 4.924 2.695 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.375 4.479 0.563 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.801 4.168 0.478 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.083 5.889 0.649 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.375 4.964 -2.143 1.00 16.66 H new ATOM 159 N ILE A 12 -1.411 6.497 -0.521 1.00 16.66 N ATOM 160 CA ILE A 12 -0.767 7.667 -1.092 1.00 16.66 C ATOM 161 C ILE A 12 -1.833 8.515 -1.770 1.00 16.66 C ATOM 162 O ILE A 12 -1.585 9.633 -2.223 1.00 16.66 O ATOM 163 CB ILE A 12 0.290 7.214 -2.107 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.398 6.704 -3.382 1.00 50.00 C ATOM 165 CG2 ILE A 12 1.121 6.080 -1.496 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.656 6.241 -4.389 1.00 50.00 C ATOM 0 H ILE A 12 -1.047 5.605 -0.856 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.274 8.256 -0.318 1.00 16.66 H new ATOM 0 HB ILE A 12 0.935 8.056 -2.357 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.069 5.880 -3.139 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.008 7.495 -3.818 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.874 5.754 -2.213 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.612 6.436 -0.590 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.468 5.243 -1.249 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.163 5.880 -5.292 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.310 7.076 -4.642 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.248 5.436 -3.952 1.00 50.00 H new ATOM 178 N CYS A 13 -3.022 7.935 -1.830 1.00 16.66 N ATOM 179 CA CYS A 13 -4.179 8.565 -2.444 1.00 16.66 C ATOM 180 C CYS A 13 -4.816 9.582 -1.493 1.00 16.66 C ATOM 181 O CYS A 13 -5.745 10.293 -1.873 1.00 16.66 O ATOM 182 CB CYS A 13 -5.193 7.471 -2.812 1.00 16.66 C ATOM 183 SG CYS A 13 -4.500 5.831 -2.364 1.00 16.66 S ATOM 0 H CYS A 13 -3.212 7.007 -1.451 1.00 16.66 H new ATOM 0 HA CYS A 13 -3.867 9.101 -3.340 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.133 7.638 -2.286 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.414 7.507 -3.879 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.697 5.428 -3.303 1.00 16.66 H new ATOM 188 N LYS A 14 -4.310 9.638 -0.260 1.00 16.66 N ATOM 189 CA LYS A 14 -4.828 10.569 0.743 1.00 16.66 C ATOM 190 C LYS A 14 -6.205 10.134 1.241 1.00 16.66 C ATOM 191 O LYS A 14 -7.153 10.918 1.234 1.00 16.66 O ATOM 192 CB LYS A 14 -4.916 11.984 0.163 1.00 25.00 C ATOM 193 CG LYS A 14 -3.554 12.385 -0.407 1.00 25.00 C ATOM 194 CD LYS A 14 -3.589 13.854 -0.838 1.00 25.00 C ATOM 195 CE LYS A 14 -4.643 14.049 -1.932 1.00 25.00 C ATOM 196 NZ LYS A 14 -4.664 12.858 -2.827 1.00 25.00 N ATOM 0 H LYS A 14 -3.543 9.050 0.067 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.137 10.566 1.586 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -5.675 12.022 -0.618 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.220 12.688 0.937 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -2.776 12.234 0.342 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.304 11.752 -1.258 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -3.819 14.488 0.018 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -2.609 14.158 -1.206 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -5.625 14.195 -1.482 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -4.420 14.946 -2.510 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -5.092 13.117 -3.739 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -3.692 12.524 -2.983 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -5.224 12.101 -2.385 1.00 25.00 H new ATOM 210 N THR A 15 -6.305 8.881 1.682 1.00 25.00 N ATOM 211 CA THR A 15 -7.570 8.352 2.194 1.00 25.00 C ATOM 212 C THR A 15 -7.312 7.498 3.443 1.00 25.00 C ATOM 213 O THR A 15 -6.345 6.739 3.490 1.00 25.00 O ATOM 214 CB THR A 15 -8.259 7.520 1.096 1.00 50.00 C ATOM 215 OG1 THR A 15 -9.279 8.302 0.490 1.00 50.00 O ATOM 216 CG2 THR A 15 -8.881 6.244 1.680 1.00 50.00 C ATOM 0 H THR A 15 -5.531 8.216 1.696 1.00 25.00 H new ATOM 0 HA THR A 15 -8.226 9.176 2.473 1.00 25.00 H new ATOM 0 HB THR A 15 -7.511 7.233 0.357 1.00 50.00 H new ATOM 0 HG1 THR A 15 -9.720 7.778 -0.211 1.00 50.00 H new ATOM 0 HG21 THR A 15 -9.361 5.676 0.883 1.00 50.00 H new ATOM 0 HG22 THR A 15 -8.101 5.637 2.140 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.623 6.512 2.432 1.00 50.00 H new ATOM 224 N PRO A 16 -8.150 7.606 4.449 1.00 50.00 N ATOM 225 CA PRO A 16 -7.991 6.823 5.714 1.00 50.00 C ATOM 226 C PRO A 16 -8.143 5.319 5.489 1.00 50.00 C ATOM 227 O PRO A 16 -8.810 4.888 4.548 1.00 50.00 O ATOM 228 CB PRO A 16 -9.101 7.361 6.629 1.00 50.00 C ATOM 229 CG PRO A 16 -10.110 7.974 5.715 1.00 50.00 C ATOM 230 CD PRO A 16 -9.338 8.480 4.498 1.00 50.00 C ATOM 0 HA PRO A 16 -6.995 6.942 6.140 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.544 6.560 7.221 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.709 8.097 7.331 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.863 7.243 5.421 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -10.636 8.791 6.209 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -9.931 8.401 3.587 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.060 9.528 4.608 1.00 50.00 H new ATOM 238 N TYR A 17 -7.520 4.526 6.358 1.00 25.00 N ATOM 239 CA TYR A 17 -7.594 3.079 6.244 1.00 25.00 C ATOM 240 C TYR A 17 -9.022 2.609 6.415 1.00 25.00 C ATOM 241 O TYR A 17 -9.761 3.113 7.261 1.00 25.00 O ATOM 242 CB TYR A 17 -6.742 2.411 7.315 1.00 25.00 C ATOM 243 CG TYR A 17 -6.579 0.949 6.986 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.628 0.055 7.229 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.380 0.489 6.431 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.476 -1.300 6.918 1.00 50.00 C ATOM 247 CE2 TYR A 17 -5.227 -0.866 6.125 1.00 25.00 C ATOM 248 CZ TYR A 17 -6.276 -1.761 6.368 1.00 50.00 C ATOM 249 OH TYR A 17 -6.125 -3.100 6.070 1.00 50.00 O ATOM 0 H TYR A 17 -6.962 4.862 7.143 1.00 25.00 H new ATOM 0 HA TYR A 17 -7.225 2.807 5.255 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.766 2.893 7.372 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.211 2.525 8.292 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.554 0.411 7.656 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.573 1.181 6.239 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.286 -1.990 7.103 1.00 50.00 H new ATOM 0 HE2 TYR A 17 -4.300 -1.223 5.701 1.00 25.00 H new ATOM 0 HH TYR A 17 -5.417 -3.208 5.401 1.00 50.00 H new ATOM 259 N ASP A 18 -9.397 1.632 5.616 1.00 25.00 N ATOM 260 CA ASP A 18 -10.737 1.078 5.682 1.00 25.00 C ATOM 261 C ASP A 18 -10.701 -0.432 5.474 1.00 25.00 C ATOM 262 O ASP A 18 -10.266 -0.913 4.429 1.00 25.00 O ATOM 263 CB ASP A 18 -11.605 1.738 4.617 1.00 50.00 C ATOM 264 CG ASP A 18 -12.055 3.122 5.079 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.832 3.443 6.235 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.619 3.839 4.269 1.00 50.00 O ATOM 0 H ASP A 18 -8.795 1.204 4.913 1.00 25.00 H new ATOM 0 HA ASP A 18 -11.159 1.275 6.667 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -11.046 1.823 3.685 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.476 1.115 4.411 1.00 50.00 H new ATOM 271 N GLU A 19 -11.169 -1.176 6.469 1.00 25.00 N ATOM 272 CA GLU A 19 -11.183 -2.632 6.374 1.00 25.00 C ATOM 273 C GLU A 19 -11.902 -3.063 5.102 1.00 25.00 C ATOM 274 O GLU A 19 -11.671 -4.157 4.585 1.00 25.00 O ATOM 275 CB GLU A 19 -11.881 -3.231 7.595 1.00 50.00 C ATOM 276 CG GLU A 19 -11.092 -2.880 8.857 1.00 50.00 C ATOM 277 CD GLU A 19 -11.732 -3.541 10.073 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.812 -4.089 9.925 1.00 50.00 O ATOM 279 OE2 GLU A 19 -11.133 -3.490 11.134 1.00 50.00 O ATOM 0 H GLU A 19 -11.540 -0.801 7.342 1.00 25.00 H new ATOM 0 HA GLU A 19 -10.155 -2.993 6.342 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.898 -2.847 7.671 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.956 -4.313 7.490 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -10.059 -3.212 8.754 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -11.067 -1.799 8.991 1.00 50.00 H new ATOM 286 N SER A 20 -12.746 -2.179 4.587 1.00 50.00 N ATOM 287 CA SER A 20 -13.467 -2.460 3.349 1.00 50.00 C ATOM 288 C SER A 20 -12.455 -2.468 2.224 1.00 50.00 C ATOM 289 O SER A 20 -12.539 -3.242 1.270 1.00 50.00 O ATOM 290 CB SER A 20 -14.529 -1.389 3.092 1.00 50.00 C ATOM 291 OG SER A 20 -15.390 -1.305 4.219 1.00 50.00 O ATOM 0 H SER A 20 -12.948 -1.269 5.001 1.00 50.00 H new ATOM 0 HA SER A 20 -13.975 -3.422 3.418 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.054 -0.425 2.910 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.103 -1.636 2.199 1.00 50.00 H new ATOM 0 HG SER A 20 -16.071 -0.619 4.060 1.00 50.00 H new ATOM 297 N LYS A 21 -11.473 -1.604 2.399 1.00 16.66 N ATOM 298 CA LYS A 21 -10.369 -1.462 1.482 1.00 16.66 C ATOM 299 C LYS A 21 -9.252 -2.343 1.975 1.00 16.66 C ATOM 300 O LYS A 21 -9.017 -2.445 3.176 1.00 16.66 O ATOM 301 CB LYS A 21 -9.947 0.004 1.456 1.00 16.66 C ATOM 302 CG LYS A 21 -9.688 0.433 0.017 1.00 16.66 C ATOM 303 CD LYS A 21 -10.053 1.915 -0.162 1.00 25.00 C ATOM 304 CE LYS A 21 -11.576 2.072 -0.267 1.00 50.00 C ATOM 305 NZ LYS A 21 -11.893 3.355 -0.956 1.00 50.00 N ATOM 0 H LYS A 21 -11.424 -0.972 3.198 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.640 -1.759 0.469 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.726 0.626 1.897 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.048 0.145 2.056 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -8.639 0.275 -0.235 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -10.276 -0.180 -0.666 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -9.677 2.495 0.681 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -9.576 2.310 -1.059 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -12.002 1.234 -0.819 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -12.024 2.059 0.727 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -12.925 3.464 -1.029 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -11.498 4.148 -0.411 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -11.478 3.349 -1.909 1.00 50.00 H new ATOM 319 N PHE A 22 -8.586 -3.008 1.063 1.00 16.66 N ATOM 320 CA PHE A 22 -7.515 -3.893 1.450 1.00 16.66 C ATOM 321 C PHE A 22 -6.189 -3.269 1.134 1.00 16.66 C ATOM 322 O PHE A 22 -6.040 -2.557 0.142 1.00 16.66 O ATOM 323 CB PHE A 22 -7.641 -5.196 0.735 1.00 16.66 C ATOM 324 CG PHE A 22 -7.359 -4.926 -0.696 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.385 -4.499 -1.529 1.00 16.66 C ATOM 326 CD2 PHE A 22 -6.058 -5.044 -1.171 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.114 -4.192 -2.854 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.773 -4.727 -2.492 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.806 -4.299 -3.342 1.00 16.66 C ATOM 0 H PHE A 22 -8.763 -2.955 0.060 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.579 -4.068 2.524 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.939 -5.927 1.136 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.641 -5.611 0.861 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.391 -4.406 -1.146 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.270 -5.382 -0.514 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -8.911 -3.871 -3.509 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.762 -4.809 -2.864 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.592 -4.053 -4.371 1.00 16.66 H new ATOM 339 N TYR A 23 -5.242 -3.503 2.010 1.00 16.66 N ATOM 340 CA TYR A 23 -3.940 -2.915 1.853 1.00 16.66 C ATOM 341 C TYR A 23 -2.815 -3.895 1.781 1.00 16.66 C ATOM 342 O TYR A 23 -2.931 -5.094 2.033 1.00 16.66 O ATOM 343 CB TYR A 23 -3.656 -2.004 3.031 1.00 16.66 C ATOM 344 CG TYR A 23 -4.812 -1.070 3.167 1.00 16.66 C ATOM 345 CD1 TYR A 23 -6.039 -1.546 3.616 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.662 0.265 2.830 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.115 -0.679 3.734 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.729 1.137 2.943 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.966 0.671 3.397 1.00 50.00 C ATOM 350 OH TYR A 23 -8.034 1.537 3.513 1.00 50.00 O ATOM 0 H TYR A 23 -5.350 -4.094 2.834 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.979 -2.387 0.900 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.525 -2.587 3.943 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.732 -1.449 2.872 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.154 -2.589 3.872 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.707 0.626 2.477 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.068 -1.046 4.086 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.607 2.177 2.681 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.757 2.436 3.239 1.00 50.00 H new ATOM 360 N ILE A 24 -1.712 -3.274 1.497 1.00 16.66 N ATOM 361 CA ILE A 24 -0.417 -3.899 1.426 1.00 16.66 C ATOM 362 C ILE A 24 0.449 -3.050 2.327 1.00 16.66 C ATOM 363 O ILE A 24 -0.065 -2.100 2.913 1.00 16.66 O ATOM 364 CB ILE A 24 0.136 -3.928 -0.003 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.061 -2.529 -0.645 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.638 -4.943 -0.851 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.350 -1.940 -0.541 1.00 16.66 C ATOM 0 H ILE A 24 -1.683 -2.274 1.299 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.454 -4.944 1.733 1.00 16.66 H new ATOM 0 HB ILE A 24 1.182 -4.230 0.040 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.772 -1.864 -0.155 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.354 -2.592 -1.693 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.235 -4.954 -1.864 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.539 -5.935 -0.411 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.691 -4.663 -0.882 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.367 -0.953 -1.003 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.056 -2.594 -1.054 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.632 -1.854 0.508 1.00 16.66 H new ATOM 379 N GLY A 25 1.720 -3.353 2.495 1.00 16.66 N ATOM 380 CA GLY A 25 2.498 -2.522 3.399 1.00 16.66 C ATOM 381 C GLY A 25 3.914 -2.244 2.931 1.00 16.66 C ATOM 382 O GLY A 25 4.715 -3.152 2.709 1.00 16.66 O ATOM 0 H GLY A 25 2.217 -4.123 2.047 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.981 -1.573 3.537 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.539 -3.007 4.374 1.00 16.66 H new ATOM 386 N CYS A 26 4.211 -0.955 2.844 1.00 16.66 N ATOM 387 CA CYS A 26 5.515 -0.474 2.476 1.00 16.66 C ATOM 388 C CYS A 26 6.560 -1.216 3.298 1.00 16.66 C ATOM 389 O CYS A 26 6.646 -1.027 4.512 1.00 16.66 O ATOM 390 CB CYS A 26 5.560 1.026 2.811 1.00 16.66 C ATOM 391 SG CYS A 26 6.604 1.959 1.607 1.00 16.66 S ATOM 0 H CYS A 26 3.537 -0.212 3.031 1.00 16.66 H new ATOM 0 HA CYS A 26 5.715 -0.635 1.417 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.548 1.431 2.807 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.954 1.163 3.818 1.00 16.66 H new ATOM 396 N ASP A 27 7.340 -2.069 2.653 1.00 16.66 N ATOM 397 CA ASP A 27 8.345 -2.828 3.377 1.00 16.66 C ATOM 398 C ASP A 27 9.122 -1.910 4.309 1.00 16.66 C ATOM 399 O ASP A 27 9.399 -2.268 5.454 1.00 16.66 O ATOM 400 CB ASP A 27 9.304 -3.505 2.397 1.00 25.00 C ATOM 401 CG ASP A 27 10.263 -4.418 3.154 1.00 25.00 C ATOM 402 OD1 ASP A 27 10.051 -4.614 4.339 1.00 25.00 O ATOM 403 OD2 ASP A 27 11.196 -4.905 2.538 1.00 25.00 O ATOM 0 H ASP A 27 7.299 -2.251 1.650 1.00 16.66 H new ATOM 0 HA ASP A 27 7.844 -3.595 3.968 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.741 -4.083 1.664 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.866 -2.751 1.845 1.00 25.00 H new ATOM 408 N ARG A 28 9.464 -0.719 3.819 1.00 16.66 N ATOM 409 CA ARG A 28 10.198 0.242 4.633 1.00 16.66 C ATOM 410 C ARG A 28 9.399 1.513 4.893 1.00 16.66 C ATOM 411 O ARG A 28 9.786 2.306 5.750 1.00 16.66 O ATOM 412 CB ARG A 28 11.522 0.618 3.967 1.00 16.66 C ATOM 413 CG ARG A 28 11.281 0.999 2.507 1.00 16.66 C ATOM 414 CD ARG A 28 11.130 -0.263 1.645 1.00 50.00 C ATOM 415 NE ARG A 28 11.746 -0.054 0.338 1.00 50.00 N ATOM 416 CZ ARG A 28 13.048 -0.247 0.153 1.00 50.00 C ATOM 417 NH1 ARG A 28 13.800 -0.628 1.149 1.00 50.00 N ATOM 418 NH2 ARG A 28 13.575 -0.056 -1.026 1.00 50.00 N ATOM 0 H ARG A 28 9.247 -0.401 2.874 1.00 16.66 H new ATOM 0 HA ARG A 28 10.386 -0.247 5.589 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.982 1.451 4.498 1.00 16.66 H new ATOM 0 HB3 ARG A 28 12.218 -0.219 4.023 1.00 16.66 H new ATOM 0 HG2 ARG A 28 10.383 1.612 2.427 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.112 1.602 2.139 1.00 16.66 H new ATOM 0 HD2 ARG A 28 11.597 -1.112 2.144 1.00 50.00 H new ATOM 0 HD3 ARG A 28 10.074 -0.506 1.524 1.00 50.00 H new ATOM 0 HE ARG A 28 11.167 0.245 -0.447 1.00 50.00 H new ATOM 0 HH11 ARG A 28 13.389 -0.778 2.070 1.00 50.00 H new ATOM 0 HH12 ARG A 28 14.799 -0.776 1.006 1.00 50.00 H new ATOM 0 HH21 ARG A 28 12.988 0.241 -1.805 1.00 50.00 H new ATOM 0 HH22 ARG A 28 14.574 -0.204 -1.168 1.00 50.00 H new ATOM 432 N CYS A 29 8.301 1.745 4.163 1.00 16.66 N ATOM 433 CA CYS A 29 7.555 2.963 4.389 1.00 16.66 C ATOM 434 C CYS A 29 6.497 2.773 5.486 1.00 16.66 C ATOM 435 O CYS A 29 5.774 3.708 5.830 1.00 16.66 O ATOM 436 CB CYS A 29 6.921 3.469 3.084 1.00 16.66 C ATOM 437 SG CYS A 29 7.146 2.283 1.656 1.00 16.66 S ATOM 0 H CYS A 29 7.930 1.126 3.442 1.00 16.66 H new ATOM 0 HA CYS A 29 8.254 3.723 4.737 1.00 16.66 H new ATOM 0 HB2 CYS A 29 5.856 3.637 3.245 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.360 4.432 2.822 1.00 16.66 H new ATOM 0 HG CYS A 29 8.198 1.548 1.864 1.00 16.66 H new ATOM 442 N GLN A 30 6.429 1.562 6.047 1.00 16.66 N ATOM 443 CA GLN A 30 5.476 1.268 7.126 1.00 16.66 C ATOM 444 C GLN A 30 4.133 1.919 6.837 1.00 16.66 C ATOM 445 O GLN A 30 3.552 2.573 7.704 1.00 16.66 O ATOM 446 CB GLN A 30 6.007 1.817 8.456 1.00 16.66 C ATOM 447 CG GLN A 30 7.528 1.909 8.408 1.00 16.66 C ATOM 448 CD GLN A 30 8.137 0.511 8.373 1.00 16.66 C ATOM 449 OE1 GLN A 30 9.123 0.258 7.557 1.00 16.66 O flip ATOM 450 NE2 GLN A 30 7.705 -0.374 9.112 1.00 16.66 N flip ATOM 0 H GLN A 30 7.017 0.774 5.776 1.00 16.66 H new ATOM 0 HA GLN A 30 5.354 0.187 7.189 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.580 2.801 8.650 1.00 16.66 H new ATOM 0 HB3 GLN A 30 5.699 1.169 9.276 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.838 2.471 7.527 1.00 16.66 H new ATOM 0 HG3 GLN A 30 7.895 2.452 9.279 1.00 16.66 H new ATOM 0 HE21 GLN A 30 6.934 -0.175 9.750 1.00 16.66 H new ATOM 0 HE22 GLN A 30 8.118 -1.306 9.087 1.00 16.66 H new ATOM 459 N ASN A 31 3.662 1.777 5.613 1.00 16.66 N ATOM 460 CA ASN A 31 2.413 2.399 5.223 1.00 16.66 C ATOM 461 C ASN A 31 1.520 1.400 4.498 1.00 16.66 C ATOM 462 O ASN A 31 1.976 0.327 4.121 1.00 16.66 O ATOM 463 CB ASN A 31 2.766 3.576 4.334 1.00 16.66 C ATOM 464 CG ASN A 31 2.035 4.833 4.790 1.00 16.66 C ATOM 465 OD1 ASN A 31 1.105 5.293 4.127 1.00 50.00 O ATOM 466 ND2 ASN A 31 2.411 5.420 5.894 1.00 50.00 N ATOM 0 H ASN A 31 4.122 1.241 4.877 1.00 16.66 H new ATOM 0 HA ASN A 31 1.854 2.739 6.095 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.842 3.746 4.358 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.502 3.350 3.301 1.00 16.66 H new ATOM 0 HD21 ASN A 31 1.934 6.264 6.211 1.00 50.00 H new ATOM 0 HD22 ASN A 31 3.182 5.035 6.439 1.00 50.00 H new ATOM 473 N TRP A 32 0.242 1.738 4.329 1.00 16.66 N ATOM 474 CA TRP A 32 -0.691 0.819 3.672 1.00 16.66 C ATOM 475 C TRP A 32 -1.655 1.564 2.758 1.00 16.66 C ATOM 476 O TRP A 32 -2.309 2.518 3.172 1.00 16.66 O ATOM 477 CB TRP A 32 -1.459 0.053 4.756 1.00 16.66 C ATOM 478 CG TRP A 32 -0.778 0.364 6.003 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.092 1.336 6.857 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.393 -0.253 6.476 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.149 1.355 7.864 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.797 0.377 7.659 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.131 -1.305 5.974 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.930 -0.032 8.320 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.264 -1.725 6.626 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.668 -1.088 7.794 1.00 16.66 C ATOM 0 H TRP A 32 -0.167 2.623 4.630 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.131 0.124 3.046 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.504 0.363 4.791 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.451 -1.019 4.560 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -1.941 1.998 6.775 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.153 2.004 8.651 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.817 -1.799 5.066 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 2.242 0.457 9.231 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.841 -2.549 6.232 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.565 -1.416 8.299 1.00 16.66 H new ATOM 497 N TYR A 33 -1.737 1.116 1.513 1.00 16.66 N ATOM 498 CA TYR A 33 -2.628 1.742 0.533 1.00 16.66 C ATOM 499 C TYR A 33 -3.531 0.697 -0.129 1.00 16.66 C ATOM 500 O TYR A 33 -3.164 -0.478 -0.200 1.00 16.66 O ATOM 501 CB TYR A 33 -1.777 2.394 -0.570 1.00 16.66 C ATOM 502 CG TYR A 33 -0.351 2.572 -0.090 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.557 1.516 -0.221 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.066 3.780 0.485 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.874 1.669 0.220 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.377 3.929 0.928 1.00 16.66 C ATOM 507 CZ TYR A 33 2.282 2.881 0.798 1.00 50.00 C ATOM 508 OH TYR A 33 3.570 3.043 1.254 1.00 50.00 O ATOM 0 H TYR A 33 -1.202 0.325 1.154 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.243 2.479 1.049 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.793 1.774 -1.466 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.200 3.361 -0.843 1.00 16.66 H new ATOM 0 HD1 TYR A 33 0.240 0.583 -0.663 1.00 16.66 H new ATOM 0 HD2 TYR A 33 -0.632 4.598 0.585 1.00 16.66 H new ATOM 0 HE1 TYR A 33 2.577 0.856 0.116 1.00 16.66 H new ATOM 0 HE2 TYR A 33 1.692 4.861 1.374 1.00 16.66 H new ATOM 0 HH TYR A 33 3.745 3.995 1.409 1.00 50.00 H new ATOM 518 N HIS A 34 -4.690 1.121 -0.660 1.00 16.66 N ATOM 519 CA HIS A 34 -5.537 0.189 -1.368 1.00 16.66 C ATOM 520 C HIS A 34 -4.724 -0.310 -2.543 1.00 16.66 C ATOM 521 O HIS A 34 -3.976 0.460 -3.158 1.00 16.66 O ATOM 522 CB HIS A 34 -6.809 0.869 -1.896 1.00 16.66 C ATOM 523 CG HIS A 34 -7.141 2.049 -1.033 1.00 16.66 C ATOM 524 ND1 HIS A 34 -7.199 2.195 0.324 1.00 16.66 N flip ATOM 525 CD2 HIS A 34 -7.466 3.286 -1.560 1.00 16.66 C flip ATOM 526 CE1 HIS A 34 -7.548 3.501 0.646 1.00 16.66 C flip ATOM 527 NE2 HIS A 34 -7.697 4.117 -0.527 1.00 16.66 N flip ATOM 0 H HIS A 34 -5.041 2.077 -0.608 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.850 -0.614 -0.701 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.661 1.190 -2.927 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.638 0.162 -1.898 1.00 16.66 H new ATOM 0 HD1 HIS A 34 -7.014 1.455 1.001 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -7.524 3.539 -2.608 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.672 3.925 1.632 1.00 16.66 H new ATOM 536 N GLY A 35 -4.838 -1.578 -2.853 1.00 16.66 N ATOM 537 CA GLY A 35 -4.064 -2.113 -3.950 1.00 16.66 C ATOM 538 C GLY A 35 -4.078 -1.175 -5.142 1.00 16.66 C ATOM 539 O GLY A 35 -3.031 -0.861 -5.710 1.00 16.66 O ATOM 0 H GLY A 35 -5.443 -2.246 -2.376 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.036 -2.278 -3.626 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.466 -3.083 -4.243 1.00 16.66 H new ATOM 543 N ARG A 36 -5.259 -0.720 -5.514 1.00 16.66 N ATOM 544 CA ARG A 36 -5.373 0.189 -6.637 1.00 16.66 C ATOM 545 C ARG A 36 -4.907 1.570 -6.235 1.00 16.66 C ATOM 546 O ARG A 36 -4.574 2.393 -7.088 1.00 16.66 O ATOM 547 CB ARG A 36 -6.818 0.246 -7.145 1.00 16.66 C ATOM 548 CG ARG A 36 -7.784 0.376 -5.957 1.00 16.66 C ATOM 549 CD ARG A 36 -8.308 -1.007 -5.553 1.00 50.00 C ATOM 550 NE ARG A 36 -9.461 -1.368 -6.370 1.00 50.00 N ATOM 551 CZ ARG A 36 -10.641 -0.787 -6.186 1.00 50.00 C ATOM 552 NH1 ARG A 36 -10.783 0.124 -5.262 1.00 50.00 N ATOM 553 NH2 ARG A 36 -11.659 -1.126 -6.928 1.00 50.00 N ATOM 0 H ARG A 36 -6.141 -0.961 -5.062 1.00 16.66 H new ATOM 0 HA ARG A 36 -4.740 -0.179 -7.445 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -6.942 1.092 -7.821 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.048 -0.654 -7.716 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -7.275 0.842 -5.113 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -8.617 1.026 -6.225 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.521 -1.751 -5.673 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -8.586 -1.005 -4.499 1.00 50.00 H new ATOM 0 HE ARG A 36 -9.359 -2.079 -7.095 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -9.988 0.390 -4.681 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -11.689 0.570 -5.121 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -11.549 -1.838 -7.650 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -12.565 -0.679 -6.786 1.00 50.00 H new ATOM 567 N CYS A 37 -4.879 1.830 -4.935 1.00 16.66 N ATOM 568 CA CYS A 37 -4.444 3.130 -4.477 1.00 16.66 C ATOM 569 C CYS A 37 -3.105 3.461 -5.110 1.00 16.66 C ATOM 570 O CYS A 37 -2.785 4.626 -5.347 1.00 16.66 O ATOM 571 CB CYS A 37 -4.312 3.175 -2.952 1.00 16.66 C ATOM 572 SG CYS A 37 -4.399 4.916 -2.373 1.00 16.66 S ATOM 0 H CYS A 37 -5.146 1.174 -4.201 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.195 3.863 -4.772 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.107 2.588 -2.491 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.367 2.727 -2.646 1.00 16.66 H new ATOM 0 HG CYS A 37 -3.391 5.164 -1.591 1.00 16.66 H new ATOM 577 N VAL A 38 -2.322 2.417 -5.373 1.00 16.66 N ATOM 578 CA VAL A 38 -1.003 2.595 -5.973 1.00 16.66 C ATOM 579 C VAL A 38 -0.932 1.963 -7.364 1.00 16.66 C ATOM 580 O VAL A 38 0.135 1.902 -7.973 1.00 16.66 O ATOM 581 CB VAL A 38 0.059 2.011 -5.042 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.245 2.484 -3.630 1.00 16.66 C ATOM 583 CG2 VAL A 38 0.020 0.487 -5.053 1.00 16.66 C ATOM 0 H VAL A 38 -2.575 1.448 -5.182 1.00 16.66 H new ATOM 0 HA VAL A 38 -0.815 3.661 -6.102 1.00 16.66 H new ATOM 0 HB VAL A 38 1.043 2.339 -5.376 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.499 2.081 -2.943 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.217 3.573 -3.597 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.236 2.138 -3.336 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.786 0.099 -4.382 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -0.960 0.146 -4.721 1.00 16.66 H new ATOM 0 HG23 VAL A 38 0.206 0.126 -6.064 1.00 16.66 H new ATOM 593 N GLY A 39 -2.084 1.526 -7.875 1.00 16.66 N ATOM 594 CA GLY A 39 -2.143 0.939 -9.213 1.00 16.66 C ATOM 595 C GLY A 39 -1.702 -0.517 -9.222 1.00 16.66 C ATOM 596 O GLY A 39 -0.917 -0.925 -10.078 1.00 16.66 O ATOM 0 H GLY A 39 -2.979 1.567 -7.388 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.161 1.011 -9.595 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.508 1.513 -9.888 1.00 16.66 H new ATOM 600 N ILE A 40 -2.198 -1.299 -8.268 1.00 16.66 N ATOM 601 CA ILE A 40 -1.826 -2.708 -8.194 1.00 16.66 C ATOM 602 C ILE A 40 -3.051 -3.616 -8.246 1.00 16.66 C ATOM 603 O ILE A 40 -4.188 -3.164 -8.098 1.00 16.66 O ATOM 604 CB ILE A 40 -1.028 -2.972 -6.908 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.123 -3.919 -7.238 1.00 16.66 C ATOM 606 CG2 ILE A 40 -1.921 -3.607 -5.831 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.766 -4.422 -5.949 1.00 16.66 C ATOM 0 H ILE A 40 -2.848 -0.988 -7.546 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.206 -2.937 -9.061 1.00 16.66 H new ATOM 0 HB ILE A 40 -0.648 -2.026 -6.522 1.00 16.66 H new ATOM 0 HG12 ILE A 40 -0.244 -4.761 -7.825 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.865 -3.405 -7.849 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.334 -3.785 -4.930 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -2.746 -2.934 -5.600 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.317 -4.554 -6.198 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.587 -5.097 -6.191 1.00 16.66 H new ATOM 0 HD12 ILE A 40 1.149 -3.575 -5.379 1.00 16.66 H new ATOM 0 HD13 ILE A 40 0.022 -4.953 -5.355 1.00 16.66 H new ATOM 619 N LEU A 41 -2.799 -4.905 -8.448 1.00 16.66 N ATOM 620 CA LEU A 41 -3.867 -5.893 -8.512 1.00 16.66 C ATOM 621 C LEU A 41 -4.543 -6.038 -7.149 1.00 16.66 C ATOM 622 O LEU A 41 -4.027 -5.575 -6.133 1.00 16.66 O ATOM 623 CB LEU A 41 -3.326 -7.238 -9.002 1.00 25.00 C ATOM 624 CG LEU A 41 -3.450 -7.338 -10.531 1.00 25.00 C ATOM 625 CD1 LEU A 41 -4.929 -7.437 -10.938 1.00 50.00 C ATOM 626 CD2 LEU A 41 -2.813 -6.101 -11.181 1.00 50.00 C ATOM 0 H LEU A 41 -1.862 -5.289 -8.570 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.615 -5.550 -9.227 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.282 -7.347 -8.707 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.877 -8.052 -8.532 1.00 25.00 H new ATOM 0 HG LEU A 41 -2.931 -8.234 -10.872 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -5.004 -7.507 -12.023 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -5.372 -8.324 -10.485 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -5.461 -6.550 -10.594 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -2.902 -6.173 -12.265 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.325 -5.203 -10.834 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -1.760 -6.047 -10.906 1.00 50.00 H new ATOM 638 N GLN A 42 -5.715 -6.656 -7.144 1.00 16.66 N ATOM 639 CA GLN A 42 -6.475 -6.833 -5.910 1.00 16.66 C ATOM 640 C GLN A 42 -5.945 -8.009 -5.112 1.00 16.66 C ATOM 641 O GLN A 42 -5.590 -7.874 -3.941 1.00 16.66 O ATOM 642 CB GLN A 42 -7.963 -7.027 -6.230 1.00 16.66 C ATOM 643 CG GLN A 42 -8.222 -8.474 -6.647 1.00 16.66 C ATOM 644 CD GLN A 42 -9.543 -8.576 -7.397 1.00 25.00 C ATOM 645 OE1 GLN A 42 -10.609 -8.628 -6.782 1.00 25.00 O ATOM 646 NE2 GLN A 42 -9.532 -8.604 -8.701 1.00 25.00 N ATOM 0 H GLN A 42 -6.161 -7.043 -7.976 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.360 -5.935 -5.303 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.567 -6.777 -5.358 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -8.263 -6.350 -7.030 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -7.408 -8.829 -7.279 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -8.245 -9.116 -5.766 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -8.646 -8.561 -9.205 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -10.409 -8.669 -9.217 1.00 25.00 H new ATOM 655 N SER A 43 -5.877 -9.159 -5.764 1.00 16.66 N ATOM 656 CA SER A 43 -5.372 -10.346 -5.120 1.00 16.66 C ATOM 657 C SER A 43 -3.953 -10.079 -4.696 1.00 16.66 C ATOM 658 O SER A 43 -3.456 -10.644 -3.724 1.00 16.66 O ATOM 659 CB SER A 43 -5.401 -11.523 -6.089 1.00 50.00 C ATOM 660 OG SER A 43 -6.736 -11.749 -6.518 1.00 50.00 O ATOM 0 H SER A 43 -6.165 -9.289 -6.734 1.00 16.66 H new ATOM 0 HA SER A 43 -5.990 -10.593 -4.257 1.00 16.66 H new ATOM 0 HB2 SER A 43 -4.762 -11.317 -6.947 1.00 50.00 H new ATOM 0 HB3 SER A 43 -5.007 -12.417 -5.605 1.00 50.00 H new ATOM 0 HG SER A 43 -6.756 -12.504 -7.142 1.00 50.00 H new ATOM 666 N GLU A 44 -3.316 -9.193 -5.449 1.00 16.66 N ATOM 667 CA GLU A 44 -1.946 -8.814 -5.187 1.00 16.66 C ATOM 668 C GLU A 44 -1.746 -8.598 -3.706 1.00 16.66 C ATOM 669 O GLU A 44 -0.627 -8.572 -3.218 1.00 16.66 O ATOM 670 CB GLU A 44 -1.582 -7.564 -5.982 1.00 16.66 C ATOM 671 CG GLU A 44 -0.465 -7.900 -6.978 1.00 16.66 C ATOM 672 CD GLU A 44 -0.872 -9.073 -7.870 1.00 25.00 C ATOM 673 OE1 GLU A 44 -2.055 -9.357 -7.943 1.00 50.00 O ATOM 674 OE2 GLU A 44 0.010 -9.670 -8.466 1.00 50.00 O ATOM 0 H GLU A 44 -3.736 -8.723 -6.251 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.284 -9.618 -5.507 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.457 -7.190 -6.513 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.256 -6.773 -5.307 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.245 -7.028 -7.593 1.00 16.66 H new ATOM 0 HG3 GLU A 44 0.449 -8.147 -6.438 1.00 16.66 H new ATOM 681 N ALA A 45 -2.844 -8.440 -3.004 1.00 16.66 N ATOM 682 CA ALA A 45 -2.792 -8.240 -1.576 1.00 16.66 C ATOM 683 C ALA A 45 -2.360 -9.526 -0.856 1.00 16.66 C ATOM 684 O ALA A 45 -1.491 -9.489 0.014 1.00 16.66 O ATOM 685 CB ALA A 45 -4.178 -7.811 -1.093 1.00 25.00 C ATOM 0 H ALA A 45 -3.784 -8.446 -3.399 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.058 -7.467 -1.348 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.155 -7.656 -0.014 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.464 -6.883 -1.587 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -4.904 -8.588 -1.332 1.00 25.00 H new ATOM 691 N GLU A 46 -2.984 -10.658 -1.205 1.00 16.66 N ATOM 692 CA GLU A 46 -2.656 -11.934 -0.552 1.00 16.66 C ATOM 693 C GLU A 46 -1.500 -12.670 -1.223 1.00 16.66 C ATOM 694 O GLU A 46 -0.527 -13.043 -0.568 1.00 16.66 O ATOM 695 CB GLU A 46 -3.893 -12.835 -0.521 1.00 25.00 C ATOM 696 CG GLU A 46 -3.600 -14.085 0.314 1.00 25.00 C ATOM 697 CD GLU A 46 -4.800 -15.024 0.282 1.00 25.00 C ATOM 698 OE1 GLU A 46 -5.765 -14.697 -0.389 1.00 50.00 O ATOM 699 OE2 GLU A 46 -4.737 -16.056 0.930 1.00 50.00 O ATOM 0 H GLU A 46 -3.706 -10.719 -1.923 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.335 -11.695 0.462 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.739 -12.293 -0.098 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.172 -13.121 -1.535 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -2.718 -14.594 -0.075 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -3.376 -13.802 1.342 1.00 25.00 H new ATOM 706 N LEU A 47 -1.610 -12.872 -2.523 1.00 16.66 N ATOM 707 CA LEU A 47 -0.570 -13.561 -3.285 1.00 16.66 C ATOM 708 C LEU A 47 0.738 -12.856 -3.141 1.00 16.66 C ATOM 709 O LEU A 47 1.720 -13.183 -3.809 1.00 16.66 O ATOM 710 CB LEU A 47 -0.967 -13.560 -4.752 1.00 16.66 C ATOM 711 CG LEU A 47 -1.222 -12.100 -5.156 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.112 -11.375 -5.412 1.00 16.66 C ATOM 713 CD2 LEU A 47 -2.111 -12.043 -6.400 1.00 16.66 C ATOM 0 H LEU A 47 -2.409 -12.570 -3.080 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.466 -14.579 -2.910 1.00 16.66 H new ATOM 0 HB2 LEU A 47 -0.177 -13.996 -5.364 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.861 -14.164 -4.908 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.737 -11.595 -4.339 1.00 16.66 H new ATOM 0 HD11 LEU A 47 -0.084 -10.342 -5.697 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.716 -11.392 -4.505 1.00 16.66 H new ATOM 0 HD13 LEU A 47 0.651 -11.877 -6.216 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -2.284 -11.003 -6.676 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -1.618 -12.560 -7.223 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -3.065 -12.526 -6.188 1.00 16.66 H new ATOM 725 N ILE A 48 0.734 -11.864 -2.300 1.00 16.66 N ATOM 726 CA ILE A 48 1.899 -11.068 -2.104 1.00 16.66 C ATOM 727 C ILE A 48 2.588 -11.391 -0.779 1.00 16.66 C ATOM 728 O ILE A 48 1.949 -11.508 0.265 1.00 16.66 O ATOM 729 CB ILE A 48 1.437 -9.619 -2.211 1.00 25.00 C ATOM 730 CG1 ILE A 48 2.294 -8.891 -3.230 1.00 25.00 C ATOM 731 CG2 ILE A 48 1.502 -8.921 -0.870 1.00 25.00 C ATOM 732 CD1 ILE A 48 3.754 -9.120 -2.892 1.00 25.00 C ATOM 0 H ILE A 48 -0.071 -11.589 -1.738 1.00 16.66 H new ATOM 0 HA ILE A 48 2.662 -11.273 -2.855 1.00 16.66 H new ATOM 0 HB ILE A 48 0.397 -9.608 -2.536 1.00 25.00 H new ATOM 0 HG12 ILE A 48 2.077 -9.255 -4.234 1.00 25.00 H new ATOM 0 HG13 ILE A 48 2.067 -7.825 -3.221 1.00 25.00 H new ATOM 0 HG21 ILE A 48 1.166 -7.890 -0.980 1.00 25.00 H new ATOM 0 HG22 ILE A 48 0.858 -9.438 -0.159 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.529 -8.931 -0.504 1.00 25.00 H new ATOM 0 HD11 ILE A 48 4.381 -8.602 -3.617 1.00 25.00 H new ATOM 0 HD12 ILE A 48 3.961 -8.736 -1.893 1.00 25.00 H new ATOM 0 HD13 ILE A 48 3.971 -10.188 -2.922 1.00 25.00 H new ATOM 744 N ASP A 49 3.907 -11.560 -0.857 1.00 25.00 N ATOM 745 CA ASP A 49 4.714 -11.901 0.310 1.00 25.00 C ATOM 746 C ASP A 49 5.167 -10.659 1.056 1.00 25.00 C ATOM 747 O ASP A 49 4.658 -10.346 2.132 1.00 25.00 O ATOM 748 CB ASP A 49 5.952 -12.673 -0.143 1.00 25.00 C ATOM 749 CG ASP A 49 6.558 -13.438 1.031 1.00 25.00 C ATOM 750 OD1 ASP A 49 5.983 -13.390 2.105 1.00 50.00 O ATOM 751 OD2 ASP A 49 7.590 -14.060 0.837 1.00 50.00 O ATOM 0 H ASP A 49 4.440 -11.465 -1.721 1.00 25.00 H new ATOM 0 HA ASP A 49 4.100 -12.505 0.978 1.00 25.00 H new ATOM 0 HB2 ASP A 49 5.685 -13.368 -0.939 1.00 25.00 H new ATOM 0 HB3 ASP A 49 6.688 -11.983 -0.555 1.00 25.00 H new ATOM 756 N GLU A 50 6.140 -9.958 0.479 1.00 16.66 N ATOM 757 CA GLU A 50 6.673 -8.765 1.085 1.00 16.66 C ATOM 758 C GLU A 50 6.509 -7.607 0.126 1.00 16.66 C ATOM 759 O GLU A 50 7.474 -7.149 -0.486 1.00 16.66 O ATOM 760 CB GLU A 50 8.151 -8.975 1.406 1.00 50.00 C ATOM 761 CG GLU A 50 8.646 -7.813 2.252 1.00 50.00 C ATOM 762 CD GLU A 50 10.144 -7.946 2.506 1.00 50.00 C ATOM 763 OE1 GLU A 50 10.730 -8.885 1.993 1.00 50.00 O ATOM 764 OE2 GLU A 50 10.681 -7.109 3.211 1.00 50.00 O ATOM 0 H GLU A 50 6.570 -10.206 -0.412 1.00 16.66 H new ATOM 0 HA GLU A 50 6.138 -8.546 2.009 1.00 16.66 H new ATOM 0 HB2 GLU A 50 8.290 -9.915 1.940 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.730 -9.043 0.485 1.00 50.00 H new ATOM 0 HG2 GLU A 50 8.438 -6.871 1.745 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.110 -7.790 3.201 1.00 50.00 H new ATOM 771 N TYR A 51 5.278 -7.138 -0.005 1.00 16.66 N ATOM 772 CA TYR A 51 5.005 -6.034 -0.899 1.00 16.66 C ATOM 773 C TYR A 51 5.685 -4.793 -0.381 1.00 16.66 C ATOM 774 O TYR A 51 5.794 -4.589 0.829 1.00 16.66 O ATOM 775 CB TYR A 51 3.495 -5.779 -0.996 1.00 16.66 C ATOM 776 CG TYR A 51 3.236 -4.323 -1.343 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.383 -3.334 -0.358 1.00 16.66 C ATOM 778 CD2 TYR A 51 2.846 -3.963 -2.639 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.141 -1.993 -0.669 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.602 -2.617 -2.947 1.00 16.66 C ATOM 781 CZ TYR A 51 2.749 -1.634 -1.964 1.00 16.66 C ATOM 782 OH TYR A 51 2.502 -0.312 -2.270 1.00 16.66 O ATOM 0 H TYR A 51 4.464 -7.502 0.491 1.00 16.66 H new ATOM 0 HA TYR A 51 5.384 -6.284 -1.890 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.056 -6.426 -1.756 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.014 -6.027 -0.050 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.684 -3.610 0.642 1.00 16.66 H new ATOM 0 HD2 TYR A 51 2.733 -4.721 -3.400 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.256 -1.233 0.090 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.300 -2.339 -3.946 1.00 16.66 H new ATOM 0 HH TYR A 51 2.145 0.146 -1.480 1.00 16.66 H new ATOM 792 N VAL A 52 6.121 -3.957 -1.299 1.00 16.66 N ATOM 793 CA VAL A 52 6.767 -2.724 -0.924 1.00 16.66 C ATOM 794 C VAL A 52 5.954 -1.552 -1.413 1.00 16.66 C ATOM 795 O VAL A 52 5.136 -1.687 -2.317 1.00 16.66 O ATOM 796 CB VAL A 52 8.173 -2.640 -1.476 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.797 -1.345 -0.935 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.969 -3.887 -1.026 1.00 50.00 C ATOM 0 H VAL A 52 6.039 -4.110 -2.304 1.00 16.66 H new ATOM 0 HA VAL A 52 6.833 -2.698 0.164 1.00 16.66 H new ATOM 0 HB VAL A 52 8.182 -2.620 -2.566 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.815 -1.247 -1.311 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.205 -0.491 -1.263 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.814 -1.377 0.154 1.00 50.00 H new ATOM 0 HG21 VAL A 52 9.984 -3.833 -1.421 1.00 50.00 H new ATOM 0 HG22 VAL A 52 9.004 -3.923 0.063 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.481 -4.786 -1.403 1.00 50.00 H new ATOM 808 N CYS A 53 6.173 -0.405 -0.802 1.00 16.66 N ATOM 809 CA CYS A 53 5.452 0.762 -1.151 1.00 16.66 C ATOM 810 C CYS A 53 6.137 1.477 -2.273 1.00 16.66 C ATOM 811 O CYS A 53 7.311 1.247 -2.558 1.00 16.66 O ATOM 812 CB CYS A 53 5.304 1.672 0.060 1.00 16.66 C ATOM 813 SG CYS A 53 6.903 1.890 1.010 1.00 16.66 S ATOM 0 H CYS A 53 6.856 -0.275 -0.056 1.00 16.66 H new ATOM 0 HA CYS A 53 4.455 0.474 -1.486 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.946 2.648 -0.267 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.545 1.261 0.726 1.00 16.66 H new ATOM 0 HG CYS A 53 7.448 0.728 1.215 1.00 16.66 H new ATOM 818 N PRO A 54 5.423 2.314 -2.927 1.00 16.66 N ATOM 819 CA PRO A 54 5.961 3.068 -4.066 1.00 16.66 C ATOM 820 C PRO A 54 6.779 4.267 -3.612 1.00 16.66 C ATOM 821 O PRO A 54 7.773 4.631 -4.241 1.00 16.66 O ATOM 822 CB PRO A 54 4.691 3.448 -4.780 1.00 16.66 C ATOM 823 CG PRO A 54 3.720 3.726 -3.699 1.00 16.66 C ATOM 824 CD PRO A 54 4.004 2.657 -2.663 1.00 16.66 C ATOM 0 HA PRO A 54 6.663 2.518 -4.693 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.839 4.323 -5.413 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.344 2.642 -5.426 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.857 4.726 -3.288 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.693 3.668 -4.061 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.859 3.028 -1.648 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.350 1.793 -2.783 1.00 16.66 H new ATOM 832 N GLN A 55 6.381 4.848 -2.488 1.00 16.66 N ATOM 833 CA GLN A 55 7.118 5.970 -1.925 1.00 16.66 C ATOM 834 C GLN A 55 8.410 5.432 -1.335 1.00 16.66 C ATOM 835 O GLN A 55 9.430 6.119 -1.271 1.00 16.66 O ATOM 836 CB GLN A 55 6.294 6.662 -0.837 1.00 16.66 C ATOM 837 CG GLN A 55 5.030 7.262 -1.455 1.00 16.66 C ATOM 838 CD GLN A 55 4.272 8.071 -0.408 1.00 50.00 C ATOM 839 OE1 GLN A 55 3.246 7.540 0.197 1.00 50.00 O flip ATOM 840 NE2 GLN A 55 4.627 9.218 -0.133 1.00 50.00 N flip ATOM 0 H GLN A 55 5.560 4.564 -1.953 1.00 16.66 H new ATOM 0 HA GLN A 55 7.330 6.704 -2.703 1.00 16.66 H new ATOM 0 HB2 GLN A 55 6.027 5.947 -0.059 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.885 7.444 -0.361 1.00 16.66 H new ATOM 0 HG2 GLN A 55 5.295 7.900 -2.298 1.00 16.66 H new ATOM 0 HG3 GLN A 55 4.393 6.468 -1.844 1.00 16.66 H new ATOM 0 HE21 GLN A 55 5.430 9.631 -0.608 1.00 50.00 H new ATOM 0 HE22 GLN A 55 4.118 9.755 0.569 1.00 50.00 H new ATOM 849 N CYS A 56 8.331 4.177 -0.910 1.00 16.66 N ATOM 850 CA CYS A 56 9.461 3.480 -0.318 1.00 16.66 C ATOM 851 C CYS A 56 10.646 3.451 -1.274 1.00 16.66 C ATOM 852 O CYS A 56 11.790 3.655 -0.871 1.00 16.66 O ATOM 853 CB CYS A 56 9.047 2.045 -0.029 1.00 16.66 C ATOM 854 SG CYS A 56 7.555 2.018 1.051 1.00 16.66 S ATOM 0 H CYS A 56 7.481 3.616 -0.967 1.00 16.66 H new ATOM 0 HA CYS A 56 9.754 4.001 0.594 1.00 16.66 H new ATOM 0 HB2 CYS A 56 8.838 1.524 -0.963 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.866 1.513 0.456 1.00 16.66 H new ATOM 0 HG CYS A 56 7.219 3.236 1.357 1.00 16.66 H new