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 -31:sc= -59.1! USER MOD Set 1.2: A 33 TYR OH : rot -7:sc= -5.28! USER MOD Set 1.3: A 53 CYS SG : rot 114:sc= -47.2! USER MOD Set 1.4: A 56 CYS SG : rot -162:sc= -48.4! USER MOD Set 2.1: A 11 CYS SG : rot 143:sc= -41.4! USER MOD Set 2.2: A 13 CYS SG : rot -72:sc= -37.8! USER MOD Set 2.3: A 15 THR OG1 : rot 180:sc= -0.463 USER MOD Set 2.4: A 23 TYR OH : rot 169:sc= -1.34 USER MOD Set 2.5: A 34 HIS : no HD1:sc= -21.2! C(o=-1.5e+02!,f=-2.1e+02!) USER MOD Set 2.6: A 37 CYS SG : rot 124:sc= -49.1! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -113:sc= -1.51 (180deg=-4.06!) USER MOD Single : A 17 TYR OH : rot 156:sc=-0.00565 USER MOD Single : A 20 SER OG : rot 123:sc= 0.173 USER MOD Single : A 21 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.156) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 31 ASN : amide:sc= -0.304 K(o=-0.3,f=-1.9!) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.265 F(o=-1.6!,f=-0.27) USER MOD Single : A 43 SER OG : rot -28:sc= -0.652 USER MOD Single : A 51 TYR OH : rot 178:sc= -2.56! USER MOD Single : A 55 GLN :FLIP amide:sc= -0.141 F(o=-0.98,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -3.470 9.838 6.982 1.00 16.66 N ATOM 110 CA LEU A 9 -3.950 8.931 5.946 1.00 16.66 C ATOM 111 C LEU A 9 -2.828 7.999 5.499 1.00 16.66 C ATOM 112 O LEU A 9 -1.652 8.355 5.588 1.00 16.66 O ATOM 113 CB LEU A 9 -4.438 9.737 4.750 1.00 25.00 C ATOM 114 CG LEU A 9 -5.475 10.790 5.194 1.00 25.00 C ATOM 115 CD1 LEU A 9 -5.181 12.130 4.518 1.00 50.00 C ATOM 116 CD2 LEU A 9 -6.881 10.324 4.810 1.00 50.00 C ATOM 0 HA LEU A 9 -4.769 8.336 6.351 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -3.594 10.230 4.268 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -4.882 9.070 4.011 1.00 25.00 H new ATOM 0 HG LEU A 9 -5.415 10.912 6.275 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -5.917 12.868 4.837 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -4.184 12.468 4.799 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -5.232 12.011 3.436 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -7.610 11.070 5.125 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.939 10.194 3.729 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -7.097 9.375 5.302 1.00 50.00 H new ATOM 128 N TYR A 10 -3.182 6.807 5.018 1.00 25.00 N ATOM 129 CA TYR A 10 -2.178 5.857 4.570 1.00 25.00 C ATOM 130 C TYR A 10 -2.085 5.896 3.048 1.00 25.00 C ATOM 131 O TYR A 10 -1.117 6.400 2.480 1.00 25.00 O ATOM 132 CB TYR A 10 -2.599 4.482 5.073 1.00 25.00 C ATOM 133 CG TYR A 10 -3.173 4.667 6.460 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.480 5.149 6.614 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.392 4.394 7.586 1.00 25.00 C ATOM 136 CE1 TYR A 10 -5.005 5.350 7.897 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.915 4.598 8.868 1.00 25.00 C ATOM 138 CZ TYR A 10 -4.222 5.076 9.023 1.00 25.00 C ATOM 139 OH TYR A 10 -4.736 5.278 10.287 1.00 25.00 O ATOM 0 H TYR A 10 -4.146 6.484 4.931 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.190 6.100 4.962 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.339 4.039 4.407 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.746 3.804 5.097 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -5.082 5.365 5.744 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.384 4.025 7.467 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -6.014 5.716 8.017 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -2.311 4.387 9.738 1.00 25.00 H new ATOM 0 HH TYR A 10 -4.062 5.038 10.957 1.00 25.00 H new ATOM 149 N CYS A 11 -3.120 5.382 2.408 1.00 16.66 N ATOM 150 CA CYS A 11 -3.209 5.366 0.957 1.00 16.66 C ATOM 151 C CYS A 11 -2.717 6.679 0.365 1.00 16.66 C ATOM 152 O CYS A 11 -3.304 7.738 0.585 1.00 16.66 O ATOM 153 CB CYS A 11 -4.668 5.119 0.566 1.00 16.66 C ATOM 154 SG CYS A 11 -4.961 5.450 -1.217 1.00 16.66 S ATOM 0 H CYS A 11 -3.923 4.964 2.878 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.575 4.572 0.563 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.936 4.087 0.793 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.318 5.756 1.166 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.810 4.584 -1.685 1.00 16.66 H new ATOM 159 N ILE A 12 -1.635 6.592 -0.401 1.00 16.66 N ATOM 160 CA ILE A 12 -1.058 7.765 -1.044 1.00 16.66 C ATOM 161 C ILE A 12 -2.131 8.467 -1.864 1.00 16.66 C ATOM 162 O ILE A 12 -1.925 9.559 -2.395 1.00 16.66 O ATOM 163 CB ILE A 12 0.095 7.317 -1.953 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.478 6.724 -3.250 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.925 6.247 -1.230 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.649 6.122 -4.093 1.00 50.00 C ATOM 0 H ILE A 12 -1.140 5.721 -0.591 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.677 8.457 -0.293 1.00 16.66 H new ATOM 0 HB ILE A 12 0.726 8.173 -2.190 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.216 5.957 -3.014 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -0.993 7.499 -3.817 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.745 5.927 -1.873 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.329 6.662 -0.307 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.291 5.391 -0.996 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.234 5.704 -5.010 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.371 6.899 -4.343 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.145 5.334 -3.527 1.00 50.00 H new ATOM 178 N CYS A 13 -3.273 7.805 -1.963 1.00 16.66 N ATOM 179 CA CYS A 13 -4.405 8.314 -2.717 1.00 16.66 C ATOM 180 C CYS A 13 -5.182 9.344 -1.896 1.00 16.66 C ATOM 181 O CYS A 13 -6.254 9.793 -2.303 1.00 16.66 O ATOM 182 CB CYS A 13 -5.317 7.143 -3.115 1.00 16.66 C ATOM 183 SG CYS A 13 -5.042 5.714 -1.986 1.00 16.66 S ATOM 0 H CYS A 13 -3.440 6.900 -1.523 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.041 8.810 -3.617 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.361 7.454 -3.073 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.114 6.847 -4.144 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.889 5.173 -2.244 1.00 16.66 H new ATOM 188 N LYS A 14 -4.624 9.718 -0.746 1.00 16.66 N ATOM 189 CA LYS A 14 -5.251 10.708 0.131 1.00 16.66 C ATOM 190 C LYS A 14 -6.576 10.201 0.703 1.00 16.66 C ATOM 191 O LYS A 14 -7.603 10.870 0.594 1.00 16.66 O ATOM 192 CB LYS A 14 -5.489 12.015 -0.632 1.00 25.00 C ATOM 193 CG LYS A 14 -4.156 12.539 -1.167 1.00 25.00 C ATOM 194 CD LYS A 14 -4.344 13.955 -1.721 1.00 25.00 C ATOM 195 CE LYS A 14 -5.281 13.920 -2.934 1.00 25.00 C ATOM 196 NZ LYS A 14 -6.697 13.944 -2.470 1.00 25.00 N ATOM 0 H LYS A 14 -3.738 9.351 -0.399 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.569 10.886 0.963 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -6.184 11.847 -1.455 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.946 12.755 0.025 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.411 12.545 -0.372 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.782 11.879 -1.949 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -4.757 14.605 -0.950 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -3.379 14.374 -2.007 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -5.085 14.774 -3.583 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -5.096 13.022 -3.524 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -7.152 13.036 -2.695 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -6.723 14.098 -1.442 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -7.206 14.714 -2.949 1.00 25.00 H new ATOM 210 N THR A 15 -6.544 9.025 1.324 1.00 25.00 N ATOM 211 CA THR A 15 -7.748 8.450 1.921 1.00 25.00 C ATOM 212 C THR A 15 -7.368 7.613 3.152 1.00 25.00 C ATOM 213 O THR A 15 -6.330 6.951 3.156 1.00 25.00 O ATOM 214 CB THR A 15 -8.476 7.582 0.878 1.00 50.00 C ATOM 215 OG1 THR A 15 -7.685 7.516 -0.298 1.00 50.00 O ATOM 216 CG2 THR A 15 -9.840 8.190 0.527 1.00 50.00 C ATOM 0 H THR A 15 -5.705 8.454 1.427 1.00 25.00 H new ATOM 0 HA THR A 15 -8.417 9.250 2.239 1.00 25.00 H new ATOM 0 HB THR A 15 -8.630 6.586 1.293 1.00 50.00 H new ATOM 0 HG1 THR A 15 -8.140 6.964 -0.968 1.00 50.00 H new ATOM 0 HG21 THR A 15 -10.339 7.562 -0.211 1.00 50.00 H new ATOM 0 HG22 THR A 15 -10.454 8.250 1.426 1.00 50.00 H new ATOM 0 HG23 THR A 15 -9.698 9.190 0.117 1.00 50.00 H new ATOM 224 N PRO A 16 -8.173 7.637 4.190 1.00 50.00 N ATOM 225 CA PRO A 16 -7.892 6.873 5.447 1.00 50.00 C ATOM 226 C PRO A 16 -8.020 5.361 5.258 1.00 50.00 C ATOM 227 O PRO A 16 -8.735 4.896 4.371 1.00 50.00 O ATOM 228 CB PRO A 16 -8.944 7.394 6.433 1.00 50.00 C ATOM 229 CG PRO A 16 -10.069 7.885 5.583 1.00 50.00 C ATOM 230 CD PRO A 16 -9.437 8.389 4.285 1.00 50.00 C ATOM 0 HA PRO A 16 -6.868 7.021 5.789 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.276 6.605 7.108 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.540 8.195 7.053 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.783 7.086 5.383 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -10.616 8.683 6.085 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -10.081 8.198 3.427 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.261 9.464 4.318 1.00 50.00 H new ATOM 238 N TYR A 17 -7.323 4.601 6.101 1.00 25.00 N ATOM 239 CA TYR A 17 -7.370 3.151 6.021 1.00 25.00 C ATOM 240 C TYR A 17 -8.776 2.655 6.296 1.00 25.00 C ATOM 241 O TYR A 17 -9.466 3.163 7.180 1.00 25.00 O ATOM 242 CB TYR A 17 -6.426 2.522 7.049 1.00 25.00 C ATOM 243 CG TYR A 17 -6.274 1.050 6.754 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.320 0.161 7.030 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.084 0.577 6.196 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.172 -1.201 6.750 1.00 25.00 C ATOM 247 CE2 TYR A 17 -4.935 -0.785 5.916 1.00 50.00 C ATOM 248 CZ TYR A 17 -5.980 -1.674 6.192 1.00 50.00 C ATOM 249 OH TYR A 17 -5.833 -3.019 5.917 1.00 50.00 O ATOM 0 H TYR A 17 -6.724 4.967 6.841 1.00 25.00 H new ATOM 0 HA TYR A 17 -7.062 2.863 5.016 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.454 3.013 7.015 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -6.820 2.664 8.055 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.241 0.527 7.459 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.279 1.264 5.981 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -7.978 -1.887 6.965 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -4.014 -1.151 5.487 1.00 50.00 H new ATOM 0 HH TYR A 17 -5.158 -3.138 5.217 1.00 50.00 H new ATOM 259 N ASP A 18 -9.184 1.643 5.552 1.00 25.00 N ATOM 260 CA ASP A 18 -10.506 1.059 5.740 1.00 25.00 C ATOM 261 C ASP A 18 -10.439 -0.449 5.603 1.00 25.00 C ATOM 262 O ASP A 18 -9.959 -0.974 4.602 1.00 25.00 O ATOM 263 CB ASP A 18 -11.492 1.604 4.717 1.00 50.00 C ATOM 264 CG ASP A 18 -12.917 1.236 5.118 1.00 50.00 C ATOM 265 OD1 ASP A 18 -13.105 0.821 6.249 1.00 50.00 O ATOM 266 OD2 ASP A 18 -13.800 1.377 4.289 1.00 50.00 O ATOM 0 H ASP A 18 -8.626 1.209 4.817 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.847 1.324 6.741 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -11.394 2.687 4.646 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -11.267 1.198 3.731 1.00 50.00 H new ATOM 271 N GLU A 19 -10.936 -1.134 6.607 1.00 25.00 N ATOM 272 CA GLU A 19 -10.943 -2.581 6.594 1.00 25.00 C ATOM 273 C GLU A 19 -11.780 -3.096 5.429 1.00 25.00 C ATOM 274 O GLU A 19 -11.688 -4.265 5.054 1.00 25.00 O ATOM 275 CB GLU A 19 -11.512 -3.082 7.906 1.00 50.00 C ATOM 276 CG GLU A 19 -10.585 -2.667 9.048 1.00 50.00 C ATOM 277 CD GLU A 19 -11.106 -3.215 10.372 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.218 -3.716 10.387 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.385 -3.124 11.353 1.00 50.00 O ATOM 0 H GLU A 19 -11.341 -0.714 7.444 1.00 25.00 H new ATOM 0 HA GLU A 19 -9.924 -2.948 6.472 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.509 -2.671 8.064 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.614 -4.167 7.881 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.578 -3.040 8.863 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.519 -1.580 9.096 1.00 50.00 H new ATOM 286 N SER A 20 -12.570 -2.204 4.843 1.00 50.00 N ATOM 287 CA SER A 20 -13.391 -2.568 3.697 1.00 50.00 C ATOM 288 C SER A 20 -12.476 -2.664 2.500 1.00 50.00 C ATOM 289 O SER A 20 -12.685 -3.451 1.575 1.00 50.00 O ATOM 290 CB SER A 20 -14.470 -1.513 3.449 1.00 50.00 C ATOM 291 OG SER A 20 -15.134 -1.223 4.671 1.00 50.00 O ATOM 0 H SER A 20 -12.659 -1.232 5.140 1.00 50.00 H new ATOM 0 HA SER A 20 -13.894 -3.518 3.879 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.022 -0.607 3.042 1.00 50.00 H new ATOM 0 HB3 SER A 20 -15.185 -1.875 2.710 1.00 50.00 H new ATOM 0 HG SER A 20 -15.058 -0.265 4.865 1.00 50.00 H new ATOM 297 N LYS A 21 -11.436 -1.854 2.571 1.00 16.66 N ATOM 298 CA LYS A 21 -10.416 -1.800 1.555 1.00 16.66 C ATOM 299 C LYS A 21 -9.235 -2.605 2.032 1.00 16.66 C ATOM 300 O LYS A 21 -9.042 -2.784 3.234 1.00 16.66 O ATOM 301 CB LYS A 21 -10.026 -0.351 1.318 1.00 16.66 C ATOM 302 CG LYS A 21 -9.866 -0.133 -0.180 1.00 16.66 C ATOM 303 CD LYS A 21 -11.243 -0.014 -0.845 1.00 25.00 C ATOM 304 CE LYS A 21 -11.065 0.350 -2.320 1.00 50.00 C ATOM 305 NZ LYS A 21 -10.471 -0.806 -3.050 1.00 50.00 N ATOM 0 H LYS A 21 -11.279 -1.210 3.347 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.777 -2.215 0.614 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.788 0.317 1.719 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.095 -0.120 1.836 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.285 0.771 -0.364 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.312 -0.963 -0.619 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.786 -0.955 -0.754 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.838 0.747 -0.340 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -12.027 0.615 -2.759 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -10.420 1.224 -2.415 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -10.537 -0.640 -4.075 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -9.472 -0.911 -2.780 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -10.989 -1.674 -2.806 1.00 50.00 H new ATOM 319 N PHE A 22 -8.462 -3.111 1.099 1.00 16.66 N ATOM 320 CA PHE A 22 -7.319 -3.913 1.457 1.00 16.66 C ATOM 321 C PHE A 22 -6.045 -3.185 1.144 1.00 16.66 C ATOM 322 O PHE A 22 -6.003 -2.326 0.267 1.00 16.66 O ATOM 323 CB PHE A 22 -7.351 -5.206 0.717 1.00 16.66 C ATOM 324 CG PHE A 22 -7.211 -4.880 -0.724 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.332 -4.511 -1.457 1.00 16.66 C ATOM 326 CD2 PHE A 22 -5.952 -4.897 -1.310 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.198 -4.161 -2.793 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.804 -4.540 -2.640 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.932 -4.168 -3.393 1.00 16.66 C ATOM 0 H PHE A 22 -8.603 -2.983 0.097 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.358 -4.108 2.529 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.543 -5.859 1.046 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.285 -5.735 0.904 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.305 -4.497 -0.988 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.089 -5.188 -0.729 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -9.068 -3.884 -3.369 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.826 -4.547 -3.097 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.823 -3.889 -4.430 1.00 16.66 H new ATOM 339 N TYR A 23 -5.020 -3.506 1.900 1.00 16.66 N ATOM 340 CA TYR A 23 -3.754 -2.835 1.740 1.00 16.66 C ATOM 341 C TYR A 23 -2.573 -3.752 1.594 1.00 16.66 C ATOM 342 O TYR A 23 -2.589 -4.936 1.928 1.00 16.66 O ATOM 343 CB TYR A 23 -3.520 -1.957 2.953 1.00 16.66 C ATOM 344 CG TYR A 23 -4.681 -1.013 3.041 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.939 -1.482 3.408 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.503 0.323 2.724 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.013 -0.603 3.462 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.567 1.208 2.775 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.834 0.749 3.145 1.00 50.00 C ATOM 350 OH TYR A 23 -7.900 1.623 3.211 1.00 50.00 O ATOM 0 H TYR A 23 -5.039 -4.222 2.626 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.825 -2.269 0.811 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.444 -2.561 3.857 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.583 -1.408 2.857 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.079 -2.525 3.650 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.525 0.678 2.434 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -7.990 -0.964 3.749 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.418 2.249 2.530 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.573 2.544 3.133 1.00 50.00 H new ATOM 360 N ILE A 24 -1.531 -3.099 1.153 1.00 16.66 N ATOM 361 CA ILE A 24 -0.218 -3.690 0.989 1.00 16.66 C ATOM 362 C ILE A 24 0.703 -2.793 1.790 1.00 16.66 C ATOM 363 O ILE A 24 0.690 -1.576 1.612 1.00 16.66 O ATOM 364 CB ILE A 24 0.217 -3.746 -0.482 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.129 -2.355 -1.128 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.646 -4.743 -1.262 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.257 -1.730 -0.923 1.00 16.66 C ATOM 0 H ILE A 24 -1.567 -2.114 0.889 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.202 -4.726 1.329 1.00 16.66 H new ATOM 0 HB ILE A 24 1.254 -4.080 -0.515 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.891 -1.704 -0.699 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.341 -2.433 -2.194 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.322 -4.768 -2.302 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.540 -5.736 -0.825 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.691 -4.435 -1.214 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.286 -0.747 -1.392 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.015 -2.370 -1.375 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.456 -1.629 0.144 1.00 16.66 H new ATOM 379 N GLY A 25 1.416 -3.358 2.743 1.00 16.66 N ATOM 380 CA GLY A 25 2.222 -2.529 3.620 1.00 16.66 C ATOM 381 C GLY A 25 3.662 -2.304 3.184 1.00 16.66 C ATOM 382 O GLY A 25 4.452 -3.239 3.055 1.00 16.66 O ATOM 0 H GLY A 25 1.456 -4.360 2.929 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.736 -1.558 3.718 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.230 -2.983 4.611 1.00 16.66 H new ATOM 386 N CYS A 26 4.000 -1.022 3.051 1.00 16.66 N ATOM 387 CA CYS A 26 5.346 -0.598 2.737 1.00 16.66 C ATOM 388 C CYS A 26 6.282 -1.337 3.698 1.00 16.66 C ATOM 389 O CYS A 26 6.298 -1.040 4.893 1.00 16.66 O ATOM 390 CB CYS A 26 5.416 0.923 3.000 1.00 16.66 C ATOM 391 SG CYS A 26 6.392 1.835 1.723 1.00 16.66 S ATOM 0 H CYS A 26 3.339 -0.253 3.160 1.00 16.66 H new ATOM 0 HA CYS A 26 5.625 -0.810 1.705 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.404 1.327 3.032 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.860 1.096 3.980 1.00 16.66 H new ATOM 396 N ASP A 27 7.046 -2.299 3.198 1.00 16.66 N ATOM 397 CA ASP A 27 7.943 -3.046 4.070 1.00 16.66 C ATOM 398 C ASP A 27 9.012 -2.116 4.570 1.00 16.66 C ATOM 399 O ASP A 27 9.632 -2.339 5.609 1.00 16.66 O ATOM 400 CB ASP A 27 8.585 -4.219 3.326 1.00 25.00 C ATOM 401 CG ASP A 27 7.551 -5.312 3.083 1.00 25.00 C ATOM 402 OD1 ASP A 27 6.453 -5.187 3.601 1.00 25.00 O ATOM 403 OD2 ASP A 27 7.871 -6.258 2.383 1.00 25.00 O ATOM 0 H ASP A 27 7.064 -2.576 2.217 1.00 16.66 H new ATOM 0 HA ASP A 27 7.371 -3.451 4.905 1.00 16.66 H new ATOM 0 HB2 ASP A 27 8.995 -3.877 2.376 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.417 -4.617 3.907 1.00 25.00 H new ATOM 408 N ARG A 28 9.223 -1.071 3.793 1.00 16.66 N ATOM 409 CA ARG A 28 10.221 -0.085 4.111 1.00 16.66 C ATOM 410 C ARG A 28 9.590 1.263 4.462 1.00 16.66 C ATOM 411 O ARG A 28 10.224 2.075 5.135 1.00 16.66 O ATOM 412 CB ARG A 28 11.162 0.053 2.917 1.00 16.66 C ATOM 413 CG ARG A 28 12.058 1.263 3.113 1.00 16.66 C ATOM 414 CD ARG A 28 12.993 1.405 1.918 1.00 50.00 C ATOM 415 NE ARG A 28 13.833 0.220 1.787 1.00 50.00 N ATOM 416 CZ ARG A 28 14.809 -0.029 2.655 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.020 0.788 3.651 1.00 50.00 N ATOM 418 NH2 ARG A 28 15.555 -1.090 2.512 1.00 50.00 N ATOM 0 H ARG A 28 8.709 -0.888 2.931 1.00 16.66 H new ATOM 0 HA ARG A 28 10.778 -0.410 4.990 1.00 16.66 H new ATOM 0 HB2 ARG A 28 11.767 -0.847 2.812 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.586 0.159 1.998 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.452 2.163 3.223 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.637 1.155 4.030 1.00 16.66 H new ATOM 0 HD2 ARG A 28 12.411 1.549 1.008 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.618 2.290 2.040 1.00 50.00 H new ATOM 0 HE ARG A 28 13.669 -0.428 1.017 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.436 1.617 3.763 1.00 50.00 H new ATOM 0 HH12 ARG A 28 15.769 0.597 4.317 1.00 50.00 H new ATOM 0 HH21 ARG A 28 15.390 -1.729 1.734 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.304 -1.281 3.178 1.00 50.00 H new ATOM 432 N CYS A 29 8.353 1.523 4.011 1.00 16.66 N ATOM 433 CA CYS A 29 7.730 2.802 4.314 1.00 16.66 C ATOM 434 C CYS A 29 6.627 2.661 5.367 1.00 16.66 C ATOM 435 O CYS A 29 5.860 3.594 5.600 1.00 16.66 O ATOM 436 CB CYS A 29 7.178 3.447 3.041 1.00 16.66 C ATOM 437 SG CYS A 29 6.962 2.204 1.665 1.00 16.66 S ATOM 0 H CYS A 29 7.787 0.883 3.454 1.00 16.66 H new ATOM 0 HA CYS A 29 8.500 3.451 4.730 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.219 3.917 3.259 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.853 4.238 2.713 1.00 16.66 H new ATOM 0 HG CYS A 29 7.861 1.271 1.778 1.00 16.66 H new ATOM 442 N GLN A 30 6.583 1.503 6.023 1.00 16.66 N ATOM 443 CA GLN A 30 5.604 1.256 7.085 1.00 16.66 C ATOM 444 C GLN A 30 4.254 1.929 6.814 1.00 16.66 C ATOM 445 O GLN A 30 3.686 2.548 7.714 1.00 16.66 O ATOM 446 CB GLN A 30 6.168 1.801 8.398 1.00 16.66 C ATOM 447 CG GLN A 30 6.586 3.257 8.182 1.00 16.66 C ATOM 448 CD GLN A 30 7.163 3.857 9.451 1.00 16.66 C ATOM 449 OE1 GLN A 30 6.923 3.358 10.550 1.00 16.66 O ATOM 450 NE2 GLN A 30 7.924 4.910 9.350 1.00 16.66 N ATOM 0 H GLN A 30 7.212 0.721 5.840 1.00 16.66 H new ATOM 0 HA GLN A 30 5.430 0.181 7.133 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.419 1.735 9.188 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.023 1.206 8.719 1.00 16.66 H new ATOM 0 HG2 GLN A 30 7.325 3.311 7.383 1.00 16.66 H new ATOM 0 HG3 GLN A 30 5.724 3.841 7.860 1.00 16.66 H new ATOM 0 HE21 GLN A 30 8.116 5.315 8.434 1.00 16.66 H new ATOM 0 HE22 GLN A 30 8.328 5.330 10.187 1.00 16.66 H new ATOM 459 N ASN A 31 3.736 1.815 5.591 1.00 16.66 N ATOM 460 CA ASN A 31 2.451 2.429 5.265 1.00 16.66 C ATOM 461 C ASN A 31 1.559 1.436 4.527 1.00 16.66 C ATOM 462 O ASN A 31 2.030 0.394 4.085 1.00 16.66 O ATOM 463 CB ASN A 31 2.685 3.669 4.413 1.00 16.66 C ATOM 464 CG ASN A 31 1.684 4.761 4.777 1.00 16.66 C ATOM 465 OD1 ASN A 31 0.983 5.279 3.908 1.00 50.00 O ATOM 466 ND2 ASN A 31 1.578 5.144 6.021 1.00 50.00 N ATOM 0 H ASN A 31 4.178 1.312 4.822 1.00 16.66 H new ATOM 0 HA ASN A 31 1.947 2.718 6.187 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.701 4.034 4.562 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.589 3.416 3.357 1.00 16.66 H new ATOM 0 HD21 ASN A 31 0.913 5.874 6.275 1.00 50.00 H new ATOM 0 HD22 ASN A 31 2.160 4.713 6.739 1.00 50.00 H new ATOM 473 N TRP A 32 0.269 1.756 4.409 1.00 16.66 N ATOM 474 CA TRP A 32 -0.674 0.858 3.735 1.00 16.66 C ATOM 475 C TRP A 32 -1.588 1.631 2.790 1.00 16.66 C ATOM 476 O TRP A 32 -2.190 2.627 3.181 1.00 16.66 O ATOM 477 CB TRP A 32 -1.516 0.144 4.799 1.00 16.66 C ATOM 478 CG TRP A 32 -0.934 0.517 6.077 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.352 1.478 6.899 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.235 -0.032 6.625 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.466 1.561 7.956 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.542 0.629 7.817 1.00 16.66 C ATOM 483 CE3 TRP A 32 1.046 -1.050 6.177 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.657 0.280 8.542 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.162 -1.413 6.889 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.474 -0.746 8.069 1.00 16.66 C ATOM 0 H TRP A 32 -0.144 2.618 4.766 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.114 0.134 3.143 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.561 0.449 4.741 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.491 -0.937 4.658 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.233 2.088 6.763 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.546 2.219 8.731 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.803 -1.566 5.260 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.896 0.792 9.462 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.795 -2.213 6.535 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.357 -1.025 8.624 1.00 16.66 H new ATOM 497 N TYR A 33 -1.708 1.160 1.552 1.00 16.66 N ATOM 498 CA TYR A 33 -2.581 1.822 0.574 1.00 16.66 C ATOM 499 C TYR A 33 -3.513 0.819 -0.101 1.00 16.66 C ATOM 500 O TYR A 33 -3.108 -0.312 -0.370 1.00 16.66 O ATOM 501 CB TYR A 33 -1.729 2.465 -0.524 1.00 16.66 C ATOM 502 CG TYR A 33 -0.327 2.663 -0.027 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.036 3.838 0.637 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.613 1.655 -0.235 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.342 4.003 1.091 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.917 1.817 0.217 1.00 16.66 C ATOM 507 CZ TYR A 33 2.286 2.997 0.884 1.00 50.00 C ATOM 508 OH TYR A 33 3.573 3.170 1.343 1.00 50.00 O ATOM 0 H TYR A 33 -1.222 0.335 1.201 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.167 2.569 1.109 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.724 1.832 -1.411 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.159 3.422 -0.818 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.695 4.617 0.798 1.00 16.66 H new ATOM 0 HD2 TYR A 33 0.328 0.748 -0.747 1.00 16.66 H new ATOM 0 HE1 TYR A 33 1.624 4.911 1.604 1.00 16.66 H new ATOM 0 HE2 TYR A 33 2.646 1.037 0.056 1.00 16.66 H new ATOM 0 HH TYR A 33 3.679 4.083 1.682 1.00 50.00 H new ATOM 518 N HIS A 34 -4.743 1.231 -0.427 1.00 16.66 N ATOM 519 CA HIS A 34 -5.618 0.339 -1.134 1.00 16.66 C ATOM 520 C HIS A 34 -4.871 -0.108 -2.385 1.00 16.66 C ATOM 521 O HIS A 34 -4.146 0.683 -2.998 1.00 16.66 O ATOM 522 CB HIS A 34 -6.919 1.049 -1.536 1.00 16.66 C ATOM 523 CG HIS A 34 -7.173 2.247 -0.645 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.801 3.545 -0.995 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.839 2.368 0.550 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.272 4.365 -0.034 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.904 3.699 0.927 1.00 16.66 N ATOM 0 H HIS A 34 -5.131 2.150 -0.213 1.00 16.66 H new ATOM 0 HA HIS A 34 -5.888 -0.507 -0.502 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.858 1.370 -2.576 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.755 0.353 -1.466 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.252 1.545 1.114 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.150 5.438 -0.044 1.00 16.66 H new ATOM 0 HE2 HIS A 34 -8.343 4.085 1.763 1.00 16.66 H new ATOM 536 N GLY A 35 -5.011 -1.361 -2.753 1.00 16.66 N ATOM 537 CA GLY A 35 -4.297 -1.853 -3.917 1.00 16.66 C ATOM 538 C GLY A 35 -4.335 -0.850 -5.056 1.00 16.66 C ATOM 539 O GLY A 35 -3.295 -0.377 -5.514 1.00 16.66 O ATOM 0 H GLY A 35 -5.598 -2.047 -2.278 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.261 -2.062 -3.649 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.738 -2.795 -4.245 1.00 16.66 H new ATOM 543 N ARG A 36 -5.533 -0.519 -5.506 1.00 16.66 N ATOM 544 CA ARG A 36 -5.678 0.437 -6.587 1.00 16.66 C ATOM 545 C ARG A 36 -5.221 1.808 -6.136 1.00 16.66 C ATOM 546 O ARG A 36 -4.902 2.667 -6.958 1.00 16.66 O ATOM 547 CB ARG A 36 -7.131 0.494 -7.073 1.00 16.66 C ATOM 548 CG ARG A 36 -8.070 0.786 -5.891 1.00 16.66 C ATOM 549 CD ARG A 36 -8.204 2.303 -5.665 1.00 50.00 C ATOM 550 NE ARG A 36 -9.584 2.724 -5.890 1.00 50.00 N ATOM 551 CZ ARG A 36 -10.013 3.056 -7.103 1.00 50.00 C ATOM 552 NH1 ARG A 36 -9.198 3.007 -8.121 1.00 50.00 N ATOM 553 NH2 ARG A 36 -11.251 3.431 -7.277 1.00 50.00 N ATOM 0 H ARG A 36 -6.410 -0.894 -5.144 1.00 16.66 H new ATOM 0 HA ARG A 36 -5.053 0.112 -7.419 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.239 1.268 -7.833 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.404 -0.452 -7.540 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -9.052 0.354 -6.085 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -7.685 0.311 -4.988 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -7.900 2.555 -4.649 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.537 2.839 -6.340 1.00 50.00 H new ATOM 0 HE ARG A 36 -10.230 2.764 -5.102 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -8.230 2.714 -7.986 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -9.529 3.262 -9.052 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -11.889 3.469 -6.482 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -11.581 3.686 -8.208 1.00 50.00 H new ATOM 567 N CYS A 37 -5.183 2.015 -4.828 1.00 16.66 N ATOM 568 CA CYS A 37 -4.754 3.297 -4.311 1.00 16.66 C ATOM 569 C CYS A 37 -3.429 3.668 -4.954 1.00 16.66 C ATOM 570 O CYS A 37 -3.124 4.845 -5.155 1.00 16.66 O ATOM 571 CB CYS A 37 -4.588 3.238 -2.792 1.00 16.66 C ATOM 572 SG CYS A 37 -4.894 4.891 -2.064 1.00 16.66 S ATOM 0 H CYS A 37 -5.439 1.325 -4.122 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.509 4.047 -4.546 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.282 2.511 -2.370 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.582 2.901 -2.541 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.836 4.805 -1.172 1.00 16.66 H new ATOM 577 N VAL A 38 -2.646 2.642 -5.272 1.00 16.66 N ATOM 578 CA VAL A 38 -1.341 2.845 -5.893 1.00 16.66 C ATOM 579 C VAL A 38 -1.273 2.158 -7.253 1.00 16.66 C ATOM 580 O VAL A 38 -0.197 2.007 -7.833 1.00 16.66 O ATOM 581 CB VAL A 38 -0.255 2.323 -4.955 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.609 2.761 -3.547 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.195 0.798 -4.975 1.00 16.66 C ATOM 0 H VAL A 38 -2.891 1.665 -5.111 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.183 3.910 -6.062 1.00 16.66 H new ATOM 0 HB VAL A 38 0.710 2.716 -5.276 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.150 2.402 -2.852 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.654 3.849 -3.505 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.579 2.347 -3.270 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.587 0.456 -4.298 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.155 0.392 -4.656 1.00 16.66 H new ATOM 0 HG23 VAL A 38 0.025 0.456 -5.986 1.00 16.66 H new ATOM 593 N GLY A 39 -2.436 1.766 -7.764 1.00 16.66 N ATOM 594 CA GLY A 39 -2.511 1.119 -9.071 1.00 16.66 C ATOM 595 C GLY A 39 -1.899 -0.268 -9.047 1.00 16.66 C ATOM 596 O GLY A 39 -1.125 -0.632 -9.934 1.00 16.66 O ATOM 0 H GLY A 39 -3.335 1.884 -7.297 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.553 1.052 -9.384 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -1.995 1.732 -9.810 1.00 16.66 H new ATOM 600 N ILE A 40 -2.241 -1.034 -8.028 1.00 16.66 N ATOM 601 CA ILE A 40 -1.713 -2.380 -7.890 1.00 16.66 C ATOM 602 C ILE A 40 -2.795 -3.412 -8.187 1.00 16.66 C ATOM 603 O ILE A 40 -3.985 -3.096 -8.200 1.00 16.66 O ATOM 604 CB ILE A 40 -1.176 -2.563 -6.461 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.270 -3.101 -6.510 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.088 -3.507 -5.664 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.586 -3.904 -5.249 1.00 16.66 C ATOM 0 H ILE A 40 -2.880 -0.749 -7.286 1.00 16.66 H new ATOM 0 HA ILE A 40 -0.903 -2.526 -8.605 1.00 16.66 H new ATOM 0 HB ILE A 40 -1.169 -1.597 -5.955 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.401 -3.730 -7.391 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.970 -2.271 -6.604 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.695 -3.627 -4.655 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -3.093 -3.087 -5.615 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.125 -4.479 -6.156 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.609 -4.275 -5.301 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.476 -3.264 -4.373 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.102 -4.746 -5.172 1.00 16.66 H new ATOM 619 N LEU A 41 -2.371 -4.648 -8.404 1.00 16.66 N ATOM 620 CA LEU A 41 -3.306 -5.724 -8.675 1.00 16.66 C ATOM 621 C LEU A 41 -4.282 -5.868 -7.518 1.00 16.66 C ATOM 622 O LEU A 41 -4.071 -5.329 -6.432 1.00 16.66 O ATOM 623 CB LEU A 41 -2.583 -7.042 -8.928 1.00 25.00 C ATOM 624 CG LEU A 41 -1.584 -6.887 -10.080 1.00 25.00 C ATOM 625 CD1 LEU A 41 -0.892 -8.228 -10.332 1.00 50.00 C ATOM 626 CD2 LEU A 41 -2.319 -6.447 -11.352 1.00 50.00 C ATOM 0 H LEU A 41 -1.390 -4.928 -8.397 1.00 16.66 H new ATOM 0 HA LEU A 41 -3.858 -5.472 -9.580 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -2.061 -7.358 -8.025 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.306 -7.822 -9.167 1.00 25.00 H new ATOM 0 HG LEU A 41 -0.843 -6.133 -9.815 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.180 -8.122 -11.151 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -0.364 -8.540 -9.431 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -1.638 -8.979 -10.594 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.603 -6.339 -12.167 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -3.063 -7.197 -11.620 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.814 -5.492 -11.174 1.00 50.00 H new ATOM 638 N GLN A 42 -5.364 -6.571 -7.779 1.00 16.66 N ATOM 639 CA GLN A 42 -6.412 -6.769 -6.787 1.00 16.66 C ATOM 640 C GLN A 42 -6.016 -7.837 -5.783 1.00 16.66 C ATOM 641 O GLN A 42 -6.009 -7.604 -4.574 1.00 16.66 O ATOM 642 CB GLN A 42 -7.690 -7.169 -7.532 1.00 16.66 C ATOM 643 CG GLN A 42 -8.659 -7.937 -6.621 1.00 16.66 C ATOM 644 CD GLN A 42 -9.570 -8.806 -7.478 1.00 25.00 C ATOM 645 OE1 GLN A 42 -9.080 -9.383 -8.543 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.752 -8.964 -7.173 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.546 -7.020 -8.676 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.574 -5.849 -6.225 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.182 -6.276 -7.917 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.432 -7.786 -8.392 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -8.102 -8.556 -5.918 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.252 -7.239 -6.031 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.129 -8.511 -6.340 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.355 -9.548 -7.753 1.00 25.00 H new ATOM 655 N SER A 43 -5.688 -9.008 -6.298 1.00 16.66 N ATOM 656 CA SER A 43 -5.289 -10.118 -5.456 1.00 16.66 C ATOM 657 C SER A 43 -3.918 -9.845 -4.851 1.00 16.66 C ATOM 658 O SER A 43 -3.506 -10.506 -3.898 1.00 16.66 O ATOM 659 CB SER A 43 -5.269 -11.404 -6.280 1.00 50.00 C ATOM 660 OG SER A 43 -4.985 -12.506 -5.427 1.00 50.00 O ATOM 0 H SER A 43 -5.690 -9.214 -7.297 1.00 16.66 H new ATOM 0 HA SER A 43 -6.006 -10.234 -4.643 1.00 16.66 H new ATOM 0 HB2 SER A 43 -6.231 -11.549 -6.772 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.516 -11.334 -7.065 1.00 50.00 H new ATOM 0 HG SER A 43 -4.453 -12.200 -4.663 1.00 50.00 H new ATOM 666 N GLU A 44 -3.215 -8.871 -5.423 1.00 16.66 N ATOM 667 CA GLU A 44 -1.882 -8.520 -4.950 1.00 16.66 C ATOM 668 C GLU A 44 -1.829 -8.415 -3.445 1.00 16.66 C ATOM 669 O GLU A 44 -0.762 -8.468 -2.856 1.00 16.66 O ATOM 670 CB GLU A 44 -1.393 -7.216 -5.581 1.00 16.66 C ATOM 671 CG GLU A 44 -0.127 -7.516 -6.402 1.00 16.66 C ATOM 672 CD GLU A 44 0.278 -6.304 -7.222 1.00 25.00 C ATOM 673 OE1 GLU A 44 -0.601 -5.554 -7.593 1.00 50.00 O ATOM 674 OE2 GLU A 44 1.461 -6.151 -7.476 1.00 50.00 O ATOM 0 H GLU A 44 -3.546 -8.314 -6.211 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.218 -9.328 -5.258 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.167 -6.791 -6.220 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.177 -6.479 -4.808 1.00 16.66 H new ATOM 0 HG2 GLU A 44 0.687 -7.799 -5.735 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.308 -8.364 -7.062 1.00 16.66 H new ATOM 681 N ALA A 45 -2.965 -8.244 -2.820 1.00 16.66 N ATOM 682 CA ALA A 45 -2.985 -8.126 -1.380 1.00 16.66 C ATOM 683 C ALA A 45 -2.510 -9.421 -0.707 1.00 16.66 C ATOM 684 O ALA A 45 -1.697 -9.384 0.218 1.00 16.66 O ATOM 685 CB ALA A 45 -4.402 -7.784 -0.929 1.00 25.00 C ATOM 0 H ALA A 45 -3.876 -8.184 -3.274 1.00 16.66 H new ATOM 0 HA ALA A 45 -2.300 -7.332 -1.083 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.426 -7.693 0.157 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.709 -6.840 -1.379 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -5.084 -8.574 -1.242 1.00 25.00 H new ATOM 691 N GLU A 46 -3.050 -10.561 -1.146 1.00 16.66 N ATOM 692 CA GLU A 46 -2.701 -11.854 -0.542 1.00 16.66 C ATOM 693 C GLU A 46 -1.499 -12.567 -1.175 1.00 16.66 C ATOM 694 O GLU A 46 -0.657 -13.120 -0.468 1.00 16.66 O ATOM 695 CB GLU A 46 -3.920 -12.780 -0.594 1.00 25.00 C ATOM 696 CG GLU A 46 -3.633 -14.062 0.192 1.00 25.00 C ATOM 697 CD GLU A 46 -4.817 -15.016 0.080 1.00 25.00 C ATOM 698 OE1 GLU A 46 -5.765 -14.675 -0.606 1.00 50.00 O ATOM 699 OE2 GLU A 46 -4.759 -16.074 0.685 1.00 50.00 O ATOM 0 H GLU A 46 -3.724 -10.618 -1.909 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.403 -11.628 0.482 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.790 -12.274 -0.176 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.159 -13.023 -1.629 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -2.732 -14.540 -0.192 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -3.445 -13.823 1.239 1.00 25.00 H new ATOM 706 N LEU A 47 -1.465 -12.617 -2.494 1.00 16.66 N ATOM 707 CA LEU A 47 -0.412 -13.342 -3.213 1.00 16.66 C ATOM 708 C LEU A 47 1.002 -12.912 -2.849 1.00 16.66 C ATOM 709 O LEU A 47 1.915 -13.738 -2.862 1.00 16.66 O ATOM 710 CB LEU A 47 -0.627 -13.177 -4.712 1.00 16.66 C ATOM 711 CG LEU A 47 -0.911 -11.699 -5.009 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.397 -10.949 -5.314 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.881 -11.604 -6.190 1.00 16.66 C ATOM 0 H LEU A 47 -2.152 -12.166 -3.098 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.495 -14.386 -2.912 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.255 -13.509 -5.259 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.460 -13.796 -5.045 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.364 -11.232 -4.134 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.176 -9.902 -5.522 1.00 16.66 H new ATOM 0 HD12 LEU A 47 1.063 -11.015 -4.454 1.00 16.66 H new ATOM 0 HD13 LEU A 47 0.880 -11.398 -6.182 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -2.088 -10.556 -6.407 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -1.435 -12.075 -7.066 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.811 -12.113 -5.938 1.00 16.66 H new ATOM 725 N ILE A 48 1.204 -11.653 -2.524 1.00 16.66 N ATOM 726 CA ILE A 48 2.545 -11.210 -2.166 1.00 16.66 C ATOM 727 C ILE A 48 2.792 -11.454 -0.697 1.00 16.66 C ATOM 728 O ILE A 48 1.894 -11.840 0.050 1.00 16.66 O ATOM 729 CB ILE A 48 2.754 -9.726 -2.459 1.00 25.00 C ATOM 730 CG1 ILE A 48 1.511 -8.957 -2.038 1.00 25.00 C ATOM 731 CG2 ILE A 48 3.020 -9.501 -3.950 1.00 25.00 C ATOM 732 CD1 ILE A 48 1.509 -8.745 -0.535 1.00 25.00 C ATOM 0 H ILE A 48 0.483 -10.932 -2.498 1.00 16.66 H new ATOM 0 HA ILE A 48 3.247 -11.783 -2.772 1.00 16.66 H new ATOM 0 HB ILE A 48 3.619 -9.372 -1.899 1.00 25.00 H new ATOM 0 HG12 ILE A 48 1.480 -7.994 -2.548 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.617 -9.505 -2.336 1.00 25.00 H new ATOM 0 HG21 ILE A 48 3.166 -8.437 -4.137 1.00 25.00 H new ATOM 0 HG22 ILE A 48 3.915 -10.048 -4.246 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.168 -9.858 -4.529 1.00 25.00 H new ATOM 0 HD11 ILE A 48 0.614 -8.193 -0.247 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.518 -9.712 -0.031 1.00 25.00 H new ATOM 0 HD13 ILE A 48 2.394 -8.178 -0.246 1.00 25.00 H new ATOM 744 N ASP A 49 4.028 -11.250 -0.303 1.00 25.00 N ATOM 745 CA ASP A 49 4.422 -11.471 1.068 1.00 25.00 C ATOM 746 C ASP A 49 5.747 -10.776 1.337 1.00 25.00 C ATOM 747 O ASP A 49 6.363 -10.944 2.390 1.00 25.00 O ATOM 748 CB ASP A 49 4.536 -12.967 1.268 1.00 25.00 C ATOM 749 CG ASP A 49 4.950 -13.287 2.700 1.00 25.00 C ATOM 750 OD1 ASP A 49 4.075 -13.346 3.549 1.00 50.00 O ATOM 751 OD2 ASP A 49 6.134 -13.470 2.927 1.00 50.00 O ATOM 0 H ASP A 49 4.779 -10.931 -0.915 1.00 25.00 H new ATOM 0 HA ASP A 49 3.690 -11.060 1.764 1.00 25.00 H new ATOM 0 HB2 ASP A 49 3.581 -13.443 1.045 1.00 25.00 H new ATOM 0 HB3 ASP A 49 5.267 -13.378 0.572 1.00 25.00 H new ATOM 756 N GLU A 50 6.151 -9.972 0.366 1.00 16.66 N ATOM 757 CA GLU A 50 7.367 -9.198 0.439 1.00 16.66 C ATOM 758 C GLU A 50 7.096 -7.895 -0.282 1.00 16.66 C ATOM 759 O GLU A 50 7.984 -7.290 -0.883 1.00 16.66 O ATOM 760 CB GLU A 50 8.525 -9.951 -0.222 1.00 50.00 C ATOM 761 CG GLU A 50 8.230 -10.149 -1.711 1.00 50.00 C ATOM 762 CD GLU A 50 9.296 -11.040 -2.338 1.00 50.00 C ATOM 763 OE1 GLU A 50 10.241 -11.378 -1.645 1.00 50.00 O ATOM 764 OE2 GLU A 50 9.151 -11.373 -3.502 1.00 50.00 O ATOM 0 H GLU A 50 5.633 -9.841 -0.503 1.00 16.66 H new ATOM 0 HA GLU A 50 7.654 -9.017 1.475 1.00 16.66 H new ATOM 0 HB2 GLU A 50 9.453 -9.393 -0.097 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.666 -10.917 0.262 1.00 50.00 H new ATOM 0 HG2 GLU A 50 7.246 -10.600 -1.839 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.207 -9.184 -2.217 1.00 50.00 H new ATOM 771 N TYR A 51 5.830 -7.487 -0.216 1.00 16.66 N ATOM 772 CA TYR A 51 5.387 -6.274 -0.861 1.00 16.66 C ATOM 773 C TYR A 51 6.020 -5.068 -0.226 1.00 16.66 C ATOM 774 O TYR A 51 6.263 -5.021 0.978 1.00 16.66 O ATOM 775 CB TYR A 51 3.874 -6.124 -0.759 1.00 16.66 C ATOM 776 CG TYR A 51 3.522 -4.698 -1.107 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.612 -3.701 -0.124 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.130 -4.364 -2.407 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.305 -2.375 -0.441 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.822 -3.035 -2.722 1.00 16.66 C ATOM 781 CZ TYR A 51 2.909 -2.044 -1.743 1.00 16.66 C ATOM 782 OH TYR A 51 2.594 -0.740 -2.060 1.00 16.66 O ATOM 0 H TYR A 51 5.096 -7.989 0.284 1.00 16.66 H new ATOM 0 HA TYR A 51 5.683 -6.342 -1.908 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.376 -6.816 -1.438 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.534 -6.365 0.248 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.919 -3.959 0.879 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.065 -5.129 -3.166 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.373 -1.608 0.316 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.516 -2.776 -3.725 1.00 16.66 H new ATOM 0 HH TYR A 51 2.371 -0.679 -3.012 1.00 16.66 H new ATOM 792 N VAL A 52 6.241 -4.082 -1.057 1.00 16.66 N ATOM 793 CA VAL A 52 6.806 -2.830 -0.615 1.00 16.66 C ATOM 794 C VAL A 52 5.985 -1.701 -1.188 1.00 16.66 C ATOM 795 O VAL A 52 5.300 -1.871 -2.195 1.00 16.66 O ATOM 796 CB VAL A 52 8.259 -2.701 -1.035 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.878 -1.521 -0.270 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.988 -4.013 -0.701 1.00 50.00 C ATOM 0 H VAL A 52 6.036 -4.122 -2.055 1.00 16.66 H new ATOM 0 HA VAL A 52 6.782 -2.791 0.474 1.00 16.66 H new ATOM 0 HB VAL A 52 8.346 -2.517 -2.106 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.924 -1.410 -0.557 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.336 -0.606 -0.511 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.814 -1.708 0.802 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.034 -3.934 -0.998 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.928 -4.200 0.371 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.519 -4.837 -1.239 1.00 50.00 H new ATOM 808 N CYS A 53 6.041 -0.558 -0.543 1.00 16.66 N ATOM 809 CA CYS A 53 5.297 0.560 -0.968 1.00 16.66 C ATOM 810 C CYS A 53 5.984 1.225 -2.109 1.00 16.66 C ATOM 811 O CYS A 53 7.193 1.096 -2.297 1.00 16.66 O ATOM 812 CB CYS A 53 5.119 1.538 0.177 1.00 16.66 C ATOM 813 SG CYS A 53 6.714 1.832 1.091 1.00 16.66 S ATOM 0 H CYS A 53 6.610 -0.398 0.289 1.00 16.66 H new ATOM 0 HA CYS A 53 4.313 0.224 -1.296 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.742 2.485 -0.209 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.369 1.155 0.869 1.00 16.66 H new ATOM 0 HG CYS A 53 7.090 3.065 0.921 1.00 16.66 H new ATOM 818 N PRO A 54 5.238 1.926 -2.866 1.00 16.66 N ATOM 819 CA PRO A 54 5.770 2.639 -4.029 1.00 16.66 C ATOM 820 C PRO A 54 6.616 3.821 -3.590 1.00 16.66 C ATOM 821 O PRO A 54 7.565 4.214 -4.268 1.00 16.66 O ATOM 822 CB PRO A 54 4.506 3.044 -4.738 1.00 16.66 C ATOM 823 CG PRO A 54 3.527 3.280 -3.658 1.00 16.66 C ATOM 824 CD PRO A 54 3.784 2.142 -2.703 1.00 16.66 C ATOM 0 HA PRO A 54 6.440 2.058 -4.663 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.659 3.942 -5.337 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.165 2.262 -5.417 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.680 4.248 -3.181 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.504 3.267 -4.033 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.523 2.403 -1.677 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.208 1.254 -2.962 1.00 16.66 H new ATOM 832 N GLN A 55 6.282 4.351 -2.419 1.00 16.66 N ATOM 833 CA GLN A 55 7.034 5.456 -1.855 1.00 16.66 C ATOM 834 C GLN A 55 8.384 4.926 -1.388 1.00 16.66 C ATOM 835 O GLN A 55 9.408 5.599 -1.497 1.00 16.66 O ATOM 836 CB GLN A 55 6.267 6.067 -0.674 1.00 16.66 C ATOM 837 CG GLN A 55 6.628 7.551 -0.529 1.00 16.66 C ATOM 838 CD GLN A 55 5.743 8.395 -1.444 1.00 50.00 C ATOM 839 OE1 GLN A 55 4.470 8.119 -1.541 1.00 50.00 O flip ATOM 840 NE2 GLN A 55 6.224 9.328 -2.087 1.00 50.00 N flip ATOM 0 H GLN A 55 5.499 4.033 -1.847 1.00 16.66 H new ATOM 0 HA GLN A 55 7.178 6.233 -2.606 1.00 16.66 H new ATOM 0 HB2 GLN A 55 5.194 5.958 -0.831 1.00 16.66 H new ATOM 0 HB3 GLN A 55 6.511 5.533 0.244 1.00 16.66 H new ATOM 0 HG2 GLN A 55 6.499 7.866 0.507 1.00 16.66 H new ATOM 0 HG3 GLN A 55 7.677 7.705 -0.781 1.00 16.66 H new ATOM 0 HE21 GLN A 55 7.218 9.542 -2.010 1.00 50.00 H new ATOM 0 HE22 GLN A 55 5.628 9.888 -2.697 1.00 50.00 H new ATOM 849 N CYS A 56 8.362 3.694 -0.877 1.00 16.66 N ATOM 850 CA CYS A 56 9.574 3.041 -0.400 1.00 16.66 C ATOM 851 C CYS A 56 10.302 2.348 -1.553 1.00 16.66 C ATOM 852 O CYS A 56 11.471 1.988 -1.427 1.00 16.66 O ATOM 853 CB CYS A 56 9.261 2.005 0.694 1.00 16.66 C ATOM 854 SG CYS A 56 7.460 1.958 1.094 1.00 16.66 S ATOM 0 H CYS A 56 7.516 3.131 -0.784 1.00 16.66 H new ATOM 0 HA CYS A 56 10.213 3.816 0.023 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.587 1.018 0.365 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.828 2.244 1.594 1.00 16.66 H new ATOM 0 HG CYS A 56 7.286 1.378 2.244 1.00 16.66 H new