USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=17 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 170:sc= -59.8! USER MOD Set 1.2: A 33 TYR OH : rot -58:sc= -5.79! USER MOD Set 1.3: A 53 CYS SG : rot 117:sc= -49.1! USER MOD Set 1.4: A 56 CYS SG : rot 161:sc= -45.8! USER MOD Set 2.1: A 11 CYS SG : rot 141:sc= -43.5! USER MOD Set 2.2: A 13 CYS SG : rot -73:sc= -38.9! USER MOD Set 2.3: A 15 THR OG1 : rot 140:sc= -1.43 USER MOD Set 2.4: A 23 TYR OH : rot 164:sc= -1.45 USER MOD Set 2.5: A 34 HIS : no HD1:sc= -20.7! C(o=-1.5e+02!,f=-2.3e+02!) USER MOD Set 2.6: A 37 CYS SG : rot 130:sc= -45.5! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= -0.0208 (180deg=-0.43) USER MOD Single : A 17 TYR OH : rot 158:sc= -0.215 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -144:sc= -0.168 (180deg=-1.74) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= -1.24 K(o=-1.2,f=-4.3!) USER MOD Single : A 42 GLN :FLIP amide:sc= -0.216 F(o=-1.3!,f=-0.22) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -2.39! USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N LEU A 9 -3.149 9.778 6.715 1.00 16.66 N ATOM 110 CA LEU A 9 -3.698 8.797 5.782 1.00 16.66 C ATOM 111 C LEU A 9 -2.613 7.837 5.309 1.00 16.66 C ATOM 112 O LEU A 9 -1.436 8.196 5.275 1.00 16.66 O ATOM 113 CB LEU A 9 -4.269 9.531 4.574 1.00 25.00 C ATOM 114 CG LEU A 9 -5.000 10.800 5.038 1.00 25.00 C ATOM 115 CD1 LEU A 9 -4.875 11.886 3.972 1.00 50.00 C ATOM 116 CD2 LEU A 9 -6.476 10.481 5.267 1.00 50.00 C ATOM 0 HA LEU A 9 -4.476 8.226 6.288 1.00 16.66 H new ATOM 0 HB2 LEU A 9 -3.468 9.793 3.883 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -4.956 8.881 4.033 1.00 25.00 H new ATOM 0 HG LEU A 9 -4.553 11.154 5.967 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -5.395 12.784 4.305 1.00 50.00 H new ATOM 0 HD12 LEU A 9 -3.822 12.116 3.808 1.00 50.00 H new ATOM 0 HD13 LEU A 9 -5.319 11.534 3.041 1.00 50.00 H new ATOM 0 HD21 LEU A 9 -6.996 11.381 5.596 1.00 50.00 H new ATOM 0 HD22 LEU A 9 -6.920 10.125 4.337 1.00 50.00 H new ATOM 0 HD23 LEU A 9 -6.567 9.709 6.031 1.00 50.00 H new ATOM 128 N TYR A 10 -3.001 6.617 4.942 1.00 25.00 N ATOM 129 CA TYR A 10 -2.033 5.641 4.478 1.00 25.00 C ATOM 130 C TYR A 10 -1.978 5.671 2.955 1.00 25.00 C ATOM 131 O TYR A 10 -0.995 6.117 2.364 1.00 25.00 O ATOM 132 CB TYR A 10 -2.470 4.281 5.008 1.00 25.00 C ATOM 133 CG TYR A 10 -2.948 4.496 6.424 1.00 25.00 C ATOM 134 CD1 TYR A 10 -4.254 4.947 6.657 1.00 25.00 C ATOM 135 CD2 TYR A 10 -2.079 4.290 7.499 1.00 25.00 C ATOM 136 CE1 TYR A 10 -4.690 5.183 7.966 1.00 25.00 C ATOM 137 CE2 TYR A 10 -2.512 4.530 8.807 1.00 25.00 C ATOM 138 CZ TYR A 10 -3.818 4.977 9.041 1.00 25.00 C ATOM 139 OH TYR A 10 -4.245 5.214 10.332 1.00 25.00 O ATOM 0 H TYR A 10 -3.967 6.289 4.958 1.00 25.00 H new ATOM 0 HA TYR A 10 -1.029 5.860 4.841 1.00 25.00 H new ATOM 0 HB2 TYR A 10 -3.266 3.863 4.391 1.00 25.00 H new ATOM 0 HB3 TYR A 10 -1.642 3.572 4.983 1.00 25.00 H new ATOM 0 HD1 TYR A 10 -4.924 5.113 5.827 1.00 25.00 H new ATOM 0 HD2 TYR A 10 -1.071 3.945 7.319 1.00 25.00 H new ATOM 0 HE1 TYR A 10 -5.699 5.524 8.146 1.00 25.00 H new ATOM 0 HE2 TYR A 10 -1.839 4.371 9.636 1.00 25.00 H new ATOM 0 HH TYR A 10 -3.517 5.020 10.958 1.00 25.00 H new ATOM 149 N CYS A 11 -3.058 5.230 2.335 1.00 16.66 N ATOM 150 CA CYS A 11 -3.172 5.238 0.886 1.00 16.66 C ATOM 151 C CYS A 11 -2.656 6.550 0.320 1.00 16.66 C ATOM 152 O CYS A 11 -3.218 7.616 0.577 1.00 16.66 O ATOM 153 CB CYS A 11 -4.642 5.035 0.503 1.00 16.66 C ATOM 154 SG CYS A 11 -4.942 5.435 -1.265 1.00 16.66 S ATOM 0 H CYS A 11 -3.876 4.858 2.817 1.00 16.66 H new ATOM 0 HA CYS A 11 -2.570 4.431 0.469 1.00 16.66 H new ATOM 0 HB2 CYS A 11 -4.930 4.002 0.697 1.00 16.66 H new ATOM 0 HB3 CYS A 11 -5.272 5.664 1.131 1.00 16.66 H new ATOM 0 HG CYS A 11 -5.780 4.578 -1.768 1.00 16.66 H new ATOM 159 N ILE A 12 -1.589 6.463 -0.464 1.00 16.66 N ATOM 160 CA ILE A 12 -1.004 7.644 -1.080 1.00 16.66 C ATOM 161 C ILE A 12 -2.095 8.418 -1.807 1.00 16.66 C ATOM 162 O ILE A 12 -1.881 9.526 -2.298 1.00 16.66 O ATOM 163 CB ILE A 12 0.089 7.207 -2.064 1.00 50.00 C ATOM 164 CG1 ILE A 12 -0.563 6.641 -3.335 1.00 50.00 C ATOM 165 CG2 ILE A 12 0.950 6.120 -1.406 1.00 50.00 C ATOM 166 CD1 ILE A 12 0.516 6.156 -4.307 1.00 50.00 C ATOM 0 H ILE A 12 -1.113 5.589 -0.687 1.00 16.66 H new ATOM 0 HA ILE A 12 -0.560 8.287 -0.320 1.00 16.66 H new ATOM 0 HB ILE A 12 0.711 8.063 -2.326 1.00 50.00 H new ATOM 0 HG12 ILE A 12 -1.228 5.817 -3.076 1.00 50.00 H new ATOM 0 HG13 ILE A 12 -1.175 7.407 -3.811 1.00 50.00 H new ATOM 0 HG21 ILE A 12 1.729 5.804 -2.099 1.00 50.00 H new ATOM 0 HG22 ILE A 12 1.409 6.518 -0.501 1.00 50.00 H new ATOM 0 HG23 ILE A 12 0.324 5.265 -1.150 1.00 50.00 H new ATOM 0 HD11 ILE A 12 0.044 5.757 -5.205 1.00 50.00 H new ATOM 0 HD12 ILE A 12 1.163 6.990 -4.578 1.00 50.00 H new ATOM 0 HD13 ILE A 12 1.110 5.375 -3.831 1.00 50.00 H new ATOM 178 N CYS A 13 -3.265 7.797 -1.867 1.00 16.66 N ATOM 179 CA CYS A 13 -4.418 8.376 -2.527 1.00 16.66 C ATOM 180 C CYS A 13 -5.073 9.433 -1.635 1.00 16.66 C ATOM 181 O CYS A 13 -6.095 10.014 -1.999 1.00 16.66 O ATOM 182 CB CYS A 13 -5.423 7.264 -2.877 1.00 16.66 C ATOM 183 SG CYS A 13 -5.034 5.721 -1.940 1.00 16.66 S ATOM 0 H CYS A 13 -3.437 6.878 -1.459 1.00 16.66 H new ATOM 0 HA CYS A 13 -4.095 8.865 -3.446 1.00 16.66 H new ATOM 0 HB2 CYS A 13 -6.435 7.594 -2.642 1.00 16.66 H new ATOM 0 HB3 CYS A 13 -5.394 7.063 -3.948 1.00 16.66 H new ATOM 0 HG CYS A 13 -3.969 5.167 -2.439 1.00 16.66 H new ATOM 188 N LYS A 14 -4.465 9.678 -0.473 1.00 16.66 N ATOM 189 CA LYS A 14 -4.971 10.673 0.471 1.00 16.66 C ATOM 190 C LYS A 14 -6.313 10.259 1.074 1.00 16.66 C ATOM 191 O LYS A 14 -7.282 11.016 1.028 1.00 16.66 O ATOM 192 CB LYS A 14 -5.115 12.037 -0.211 1.00 25.00 C ATOM 193 CG LYS A 14 -3.740 12.526 -0.668 1.00 25.00 C ATOM 194 CD LYS A 14 -3.863 13.944 -1.229 1.00 25.00 C ATOM 195 CE LYS A 14 -2.506 14.398 -1.769 1.00 25.00 C ATOM 196 NZ LYS A 14 -1.522 14.461 -0.652 1.00 25.00 N ATOM 0 H LYS A 14 -3.619 9.199 -0.164 1.00 16.66 H new ATOM 0 HA LYS A 14 -4.244 10.744 1.280 1.00 16.66 H new ATOM 0 HB2 LYS A 14 -5.788 11.959 -1.065 1.00 25.00 H new ATOM 0 HB3 LYS A 14 -5.558 12.756 0.479 1.00 25.00 H new ATOM 0 HG2 LYS A 14 -3.041 12.514 0.169 1.00 25.00 H new ATOM 0 HG3 LYS A 14 -3.338 11.856 -1.428 1.00 25.00 H new ATOM 0 HD2 LYS A 14 -4.609 13.969 -2.023 1.00 25.00 H new ATOM 0 HD3 LYS A 14 -4.203 14.626 -0.450 1.00 25.00 H new ATOM 0 HE2 LYS A 14 -2.158 13.706 -2.536 1.00 25.00 H new ATOM 0 HE3 LYS A 14 -2.599 15.376 -2.241 1.00 25.00 H new ATOM 0 HZ1 LYS A 14 -0.710 15.044 -0.938 1.00 25.00 H new ATOM 0 HZ2 LYS A 14 -1.973 14.882 0.185 1.00 25.00 H new ATOM 0 HZ3 LYS A 14 -1.195 13.501 -0.423 1.00 25.00 H new ATOM 210 N THR A 15 -6.358 9.064 1.658 1.00 25.00 N ATOM 211 CA THR A 15 -7.582 8.575 2.289 1.00 25.00 C ATOM 212 C THR A 15 -7.235 7.699 3.497 1.00 25.00 C ATOM 213 O THR A 15 -6.218 7.006 3.492 1.00 25.00 O ATOM 214 CB THR A 15 -8.425 7.768 1.290 1.00 50.00 C ATOM 215 OG1 THR A 15 -8.318 6.384 1.591 1.00 50.00 O ATOM 216 CG2 THR A 15 -7.936 8.022 -0.139 1.00 50.00 C ATOM 0 H THR A 15 -5.568 8.421 1.708 1.00 25.00 H new ATOM 0 HA THR A 15 -8.163 9.435 2.620 1.00 25.00 H new ATOM 0 HB THR A 15 -9.466 8.081 1.368 1.00 50.00 H new ATOM 0 HG1 THR A 15 -9.193 5.957 1.482 1.00 50.00 H new ATOM 0 HG21 THR A 15 -8.541 7.445 -0.838 1.00 50.00 H new ATOM 0 HG22 THR A 15 -8.026 9.083 -0.371 1.00 50.00 H new ATOM 0 HG23 THR A 15 -6.893 7.719 -0.226 1.00 50.00 H new ATOM 224 N PRO A 16 -8.051 7.718 4.521 1.00 50.00 N ATOM 225 CA PRO A 16 -7.813 6.905 5.754 1.00 50.00 C ATOM 226 C PRO A 16 -7.960 5.409 5.488 1.00 50.00 C ATOM 227 O PRO A 16 -8.696 5.002 4.588 1.00 50.00 O ATOM 228 CB PRO A 16 -8.885 7.400 6.731 1.00 50.00 C ATOM 229 CG PRO A 16 -9.973 7.954 5.871 1.00 50.00 C ATOM 230 CD PRO A 16 -9.291 8.506 4.620 1.00 50.00 C ATOM 0 HA PRO A 16 -6.800 7.025 6.137 1.00 50.00 H new ATOM 0 HB2 PRO A 16 -9.253 6.587 7.357 1.00 50.00 H new ATOM 0 HB3 PRO A 16 -8.486 8.162 7.401 1.00 50.00 H new ATOM 0 HG2 PRO A 16 -10.695 7.180 5.611 1.00 50.00 H new ATOM 0 HG3 PRO A 16 -10.521 8.738 6.394 1.00 50.00 H new ATOM 0 HD2 PRO A 16 -9.916 8.382 3.736 1.00 50.00 H new ATOM 0 HD3 PRO A 16 -9.082 9.571 4.715 1.00 50.00 H new ATOM 238 N TYR A 17 -7.264 4.591 6.275 1.00 25.00 N ATOM 239 CA TYR A 17 -7.345 3.152 6.102 1.00 25.00 C ATOM 240 C TYR A 17 -8.788 2.706 6.195 1.00 25.00 C ATOM 241 O TYR A 17 -9.580 3.276 6.945 1.00 25.00 O ATOM 242 CB TYR A 17 -6.544 2.430 7.179 1.00 25.00 C ATOM 243 CG TYR A 17 -6.370 0.985 6.788 1.00 25.00 C ATOM 244 CD1 TYR A 17 -7.412 0.075 6.988 1.00 25.00 C ATOM 245 CD2 TYR A 17 -5.163 0.554 6.228 1.00 25.00 C ATOM 246 CE1 TYR A 17 -7.245 -1.267 6.630 1.00 25.00 C ATOM 247 CE2 TYR A 17 -4.997 -0.786 5.869 1.00 50.00 C ATOM 248 CZ TYR A 17 -6.039 -1.698 6.071 1.00 50.00 C ATOM 249 OH TYR A 17 -5.874 -3.023 5.726 1.00 50.00 O ATOM 0 H TYR A 17 -6.647 4.899 7.027 1.00 25.00 H new ATOM 0 HA TYR A 17 -6.934 2.906 5.123 1.00 25.00 H new ATOM 0 HB2 TYR A 17 -5.571 2.904 7.303 1.00 25.00 H new ATOM 0 HB3 TYR A 17 -7.057 2.500 8.138 1.00 25.00 H new ATOM 0 HD1 TYR A 17 -8.345 0.408 7.418 1.00 25.00 H new ATOM 0 HD2 TYR A 17 -4.359 1.258 6.073 1.00 25.00 H new ATOM 0 HE1 TYR A 17 -8.049 -1.971 6.786 1.00 25.00 H new ATOM 0 HE2 TYR A 17 -4.065 -1.118 5.436 1.00 50.00 H new ATOM 0 HH TYR A 17 -5.160 -3.101 5.059 1.00 50.00 H new ATOM 259 N ASP A 18 -9.123 1.688 5.431 1.00 25.00 N ATOM 260 CA ASP A 18 -10.483 1.170 5.427 1.00 25.00 C ATOM 261 C ASP A 18 -10.488 -0.353 5.346 1.00 25.00 C ATOM 262 O ASP A 18 -10.105 -0.932 4.331 1.00 25.00 O ATOM 263 CB ASP A 18 -11.241 1.758 4.242 1.00 50.00 C ATOM 264 CG ASP A 18 -11.634 3.204 4.527 1.00 50.00 C ATOM 265 OD1 ASP A 18 -11.487 3.627 5.660 1.00 50.00 O ATOM 266 OD2 ASP A 18 -12.078 3.868 3.604 1.00 50.00 O ATOM 0 H ASP A 18 -8.479 1.202 4.806 1.00 25.00 H new ATOM 0 HA ASP A 18 -10.971 1.459 6.358 1.00 25.00 H new ATOM 0 HB2 ASP A 18 -10.621 1.713 3.347 1.00 50.00 H new ATOM 0 HB3 ASP A 18 -12.133 1.165 4.042 1.00 50.00 H new ATOM 271 N GLU A 19 -10.939 -0.996 6.416 1.00 25.00 N ATOM 272 CA GLU A 19 -11.001 -2.452 6.448 1.00 25.00 C ATOM 273 C GLU A 19 -11.840 -2.959 5.284 1.00 25.00 C ATOM 274 O GLU A 19 -11.745 -4.123 4.893 1.00 25.00 O ATOM 275 CB GLU A 19 -11.605 -2.923 7.770 1.00 50.00 C ATOM 276 CG GLU A 19 -10.717 -2.463 8.929 1.00 50.00 C ATOM 277 CD GLU A 19 -11.270 -2.989 10.249 1.00 50.00 C ATOM 278 OE1 GLU A 19 -12.370 -3.515 10.241 1.00 50.00 O ATOM 279 OE2 GLU A 19 -10.583 -2.860 11.249 1.00 50.00 O ATOM 0 H GLU A 19 -11.265 -0.537 7.267 1.00 25.00 H new ATOM 0 HA GLU A 19 -9.991 -2.851 6.360 1.00 25.00 H new ATOM 0 HB2 GLU A 19 -12.611 -2.520 7.887 1.00 50.00 H new ATOM 0 HB3 GLU A 19 -11.694 -4.009 7.775 1.00 50.00 H new ATOM 0 HG2 GLU A 19 -9.698 -2.823 8.783 1.00 50.00 H new ATOM 0 HG3 GLU A 19 -10.670 -1.374 8.953 1.00 50.00 H new ATOM 286 N SER A 20 -12.632 -2.062 4.710 1.00 50.00 N ATOM 287 CA SER A 20 -13.456 -2.410 3.559 1.00 50.00 C ATOM 288 C SER A 20 -12.527 -2.579 2.383 1.00 50.00 C ATOM 289 O SER A 20 -12.757 -3.372 1.468 1.00 50.00 O ATOM 290 CB SER A 20 -14.460 -1.296 3.264 1.00 50.00 C ATOM 291 OG SER A 20 -15.478 -1.797 2.407 1.00 50.00 O ATOM 0 H SER A 20 -12.721 -1.094 5.020 1.00 50.00 H new ATOM 0 HA SER A 20 -14.016 -3.324 3.755 1.00 50.00 H new ATOM 0 HB2 SER A 20 -14.898 -0.930 4.193 1.00 50.00 H new ATOM 0 HB3 SER A 20 -13.956 -0.451 2.794 1.00 50.00 H new ATOM 0 HG SER A 20 -16.125 -1.086 2.217 1.00 50.00 H new ATOM 297 N LYS A 21 -11.459 -1.809 2.456 1.00 16.66 N ATOM 298 CA LYS A 21 -10.420 -1.804 1.458 1.00 16.66 C ATOM 299 C LYS A 21 -9.260 -2.627 1.955 1.00 16.66 C ATOM 300 O LYS A 21 -9.099 -2.830 3.158 1.00 16.66 O ATOM 301 CB LYS A 21 -9.987 -0.369 1.214 1.00 16.66 C ATOM 302 CG LYS A 21 -9.915 -0.132 -0.285 1.00 16.66 C ATOM 303 CD LYS A 21 -11.326 0.015 -0.865 1.00 25.00 C ATOM 304 CE LYS A 21 -11.232 0.396 -2.342 1.00 50.00 C ATOM 305 NZ LYS A 21 -10.419 1.638 -2.484 1.00 50.00 N ATOM 0 H LYS A 21 -11.291 -1.160 3.225 1.00 16.66 H new ATOM 0 HA LYS A 21 -10.782 -2.233 0.523 1.00 16.66 H new ATOM 0 HB2 LYS A 21 -10.694 0.322 1.673 1.00 16.66 H new ATOM 0 HB3 LYS A 21 -9.016 -0.184 1.673 1.00 16.66 H new ATOM 0 HG2 LYS A 21 -9.334 0.767 -0.491 1.00 16.66 H new ATOM 0 HG3 LYS A 21 -9.400 -0.963 -0.768 1.00 16.66 H new ATOM 0 HD2 LYS A 21 -11.876 -0.920 -0.754 1.00 25.00 H new ATOM 0 HD3 LYS A 21 -11.879 0.777 -0.316 1.00 25.00 H new ATOM 0 HE2 LYS A 21 -10.778 -0.416 -2.910 1.00 50.00 H new ATOM 0 HE3 LYS A 21 -12.230 0.553 -2.752 1.00 50.00 H new ATOM 0 HZ1 LYS A 21 -10.808 2.222 -3.252 1.00 50.00 H new ATOM 0 HZ2 LYS A 21 -10.446 2.174 -1.593 1.00 50.00 H new ATOM 0 HZ3 LYS A 21 -9.435 1.385 -2.706 1.00 50.00 H new ATOM 319 N PHE A 22 -8.462 -3.111 1.030 1.00 16.66 N ATOM 320 CA PHE A 22 -7.323 -3.915 1.395 1.00 16.66 C ATOM 321 C PHE A 22 -6.054 -3.192 1.055 1.00 16.66 C ATOM 322 O PHE A 22 -6.011 -2.388 0.129 1.00 16.66 O ATOM 323 CB PHE A 22 -7.362 -5.224 0.679 1.00 16.66 C ATOM 324 CG PHE A 22 -7.224 -4.931 -0.770 1.00 16.66 C ATOM 325 CD1 PHE A 22 -8.356 -4.644 -1.522 1.00 16.66 C ATOM 326 CD2 PHE A 22 -5.960 -4.892 -1.345 1.00 16.66 C ATOM 327 CE1 PHE A 22 -8.229 -4.315 -2.862 1.00 16.66 C ATOM 328 CE2 PHE A 22 -5.821 -4.574 -2.687 1.00 16.66 C ATOM 329 CZ PHE A 22 -6.960 -4.279 -3.457 1.00 16.66 C ATOM 0 H PHE A 22 -8.581 -2.962 0.028 1.00 16.66 H new ATOM 0 HA PHE A 22 -7.356 -4.097 2.469 1.00 16.66 H new ATOM 0 HB2 PHE A 22 -6.556 -5.874 1.019 1.00 16.66 H new ATOM 0 HB3 PHE A 22 -8.298 -5.745 0.880 1.00 16.66 H new ATOM 0 HD1 PHE A 22 -9.333 -4.677 -1.063 1.00 16.66 H new ATOM 0 HD2 PHE A 22 -5.087 -5.109 -0.747 1.00 16.66 H new ATOM 0 HE1 PHE A 22 -9.107 -4.086 -3.448 1.00 16.66 H new ATOM 0 HE2 PHE A 22 -4.841 -4.553 -3.140 1.00 16.66 H new ATOM 0 HZ PHE A 22 -6.858 -4.026 -4.502 1.00 16.66 H new ATOM 339 N TYR A 23 -5.037 -3.451 1.841 1.00 16.66 N ATOM 340 CA TYR A 23 -3.776 -2.777 1.656 1.00 16.66 C ATOM 341 C TYR A 23 -2.598 -3.697 1.537 1.00 16.66 C ATOM 342 O TYR A 23 -2.624 -4.878 1.881 1.00 16.66 O ATOM 343 CB TYR A 23 -3.536 -1.852 2.835 1.00 16.66 C ATOM 344 CG TYR A 23 -4.724 -0.944 2.934 1.00 16.66 C ATOM 345 CD1 TYR A 23 -5.959 -1.457 3.311 1.00 50.00 C ATOM 346 CD2 TYR A 23 -4.596 0.399 2.619 1.00 50.00 C ATOM 347 CE1 TYR A 23 -7.064 -0.621 3.379 1.00 50.00 C ATOM 348 CE2 TYR A 23 -5.692 1.244 2.682 1.00 50.00 C ATOM 349 CZ TYR A 23 -6.939 0.737 3.065 1.00 50.00 C ATOM 350 OH TYR A 23 -8.035 1.571 3.142 1.00 50.00 O ATOM 0 H TYR A 23 -5.058 -4.120 2.611 1.00 16.66 H new ATOM 0 HA TYR A 23 -3.855 -2.238 0.712 1.00 16.66 H new ATOM 0 HB2 TYR A 23 -3.412 -2.424 3.754 1.00 16.66 H new ATOM 0 HB3 TYR A 23 -2.622 -1.276 2.692 1.00 16.66 H new ATOM 0 HD1 TYR A 23 -6.059 -2.505 3.551 1.00 50.00 H new ATOM 0 HD2 TYR A 23 -3.634 0.790 2.322 1.00 50.00 H new ATOM 0 HE1 TYR A 23 -8.023 -1.019 3.675 1.00 50.00 H new ATOM 0 HE2 TYR A 23 -5.585 2.290 2.436 1.00 50.00 H new ATOM 0 HH TYR A 23 -7.736 2.504 3.145 1.00 50.00 H new ATOM 360 N ILE A 24 -1.549 -3.059 1.099 1.00 16.66 N ATOM 361 CA ILE A 24 -0.242 -3.667 0.948 1.00 16.66 C ATOM 362 C ILE A 24 0.693 -2.797 1.767 1.00 16.66 C ATOM 363 O ILE A 24 0.668 -1.575 1.636 1.00 16.66 O ATOM 364 CB ILE A 24 0.195 -3.715 -0.522 1.00 16.66 C ATOM 365 CG1 ILE A 24 0.120 -2.318 -1.152 1.00 16.66 C ATOM 366 CG2 ILE A 24 -0.685 -4.693 -1.306 1.00 16.66 C ATOM 367 CD1 ILE A 24 -1.276 -1.699 -0.973 1.00 16.66 C ATOM 0 H ILE A 24 -1.572 -2.076 0.828 1.00 16.66 H new ATOM 0 HA ILE A 24 -0.241 -4.703 1.286 1.00 16.66 H new ATOM 0 HB ILE A 24 1.228 -4.060 -0.562 1.00 16.66 H new ATOM 0 HG12 ILE A 24 0.869 -1.670 -0.696 1.00 16.66 H new ATOM 0 HG13 ILE A 24 0.358 -2.382 -2.214 1.00 16.66 H new ATOM 0 HG21 ILE A 24 -0.364 -4.717 -2.347 1.00 16.66 H new ATOM 0 HG22 ILE A 24 -0.594 -5.690 -0.875 1.00 16.66 H new ATOM 0 HG23 ILE A 24 -1.724 -4.369 -1.254 1.00 16.66 H new ATOM 0 HD11 ILE A 24 -1.297 -0.710 -1.430 1.00 16.66 H new ATOM 0 HD12 ILE A 24 -2.020 -2.335 -1.452 1.00 16.66 H new ATOM 0 HD13 ILE A 24 -1.502 -1.612 0.090 1.00 16.66 H new ATOM 379 N GLY A 25 1.436 -3.395 2.679 1.00 16.66 N ATOM 380 CA GLY A 25 2.259 -2.595 3.572 1.00 16.66 C ATOM 381 C GLY A 25 3.700 -2.368 3.134 1.00 16.66 C ATOM 382 O GLY A 25 4.497 -3.299 3.010 1.00 16.66 O ATOM 0 H GLY A 25 1.489 -4.404 2.821 1.00 16.66 H new ATOM 0 HA2 GLY A 25 1.782 -1.623 3.699 1.00 16.66 H new ATOM 0 HA3 GLY A 25 2.270 -3.075 4.551 1.00 16.66 H new ATOM 386 N CYS A 26 4.025 -1.087 2.994 1.00 16.66 N ATOM 387 CA CYS A 26 5.362 -0.636 2.673 1.00 16.66 C ATOM 388 C CYS A 26 6.340 -1.351 3.609 1.00 16.66 C ATOM 389 O CYS A 26 6.267 -1.178 4.825 1.00 16.66 O ATOM 390 CB CYS A 26 5.391 0.884 2.944 1.00 16.66 C ATOM 391 SG CYS A 26 6.343 1.824 1.671 1.00 16.66 S ATOM 0 H CYS A 26 3.353 -0.327 3.103 1.00 16.66 H new ATOM 0 HA CYS A 26 5.635 -0.847 1.639 1.00 16.66 H new ATOM 0 HB2 CYS A 26 4.369 1.261 2.978 1.00 16.66 H new ATOM 0 HB3 CYS A 26 5.830 1.065 3.925 1.00 16.66 H new ATOM 396 N ASP A 27 7.247 -2.151 3.060 1.00 16.66 N ATOM 397 CA ASP A 27 8.201 -2.860 3.901 1.00 16.66 C ATOM 398 C ASP A 27 9.165 -1.870 4.502 1.00 16.66 C ATOM 399 O ASP A 27 9.689 -2.063 5.599 1.00 16.66 O ATOM 400 CB ASP A 27 8.970 -3.909 3.096 1.00 25.00 C ATOM 401 CG ASP A 27 8.064 -5.096 2.788 1.00 25.00 C ATOM 402 OD1 ASP A 27 6.954 -5.113 3.292 1.00 25.00 O ATOM 403 OD2 ASP A 27 8.495 -5.972 2.056 1.00 25.00 O ATOM 0 H ASP A 27 7.341 -2.322 2.059 1.00 16.66 H new ATOM 0 HA ASP A 27 7.654 -3.374 4.692 1.00 16.66 H new ATOM 0 HB2 ASP A 27 9.337 -3.470 2.168 1.00 25.00 H new ATOM 0 HB3 ASP A 27 9.843 -4.243 3.658 1.00 25.00 H new ATOM 408 N ARG A 28 9.395 -0.804 3.756 1.00 16.66 N ATOM 409 CA ARG A 28 10.299 0.237 4.184 1.00 16.66 C ATOM 410 C ARG A 28 9.549 1.523 4.524 1.00 16.66 C ATOM 411 O ARG A 28 10.066 2.354 5.271 1.00 16.66 O ATOM 412 CB ARG A 28 11.320 0.498 3.074 1.00 16.66 C ATOM 413 CG ARG A 28 12.025 1.825 3.333 1.00 16.66 C ATOM 414 CD ARG A 28 13.090 2.062 2.266 1.00 50.00 C ATOM 415 NE ARG A 28 14.134 1.049 2.362 1.00 50.00 N ATOM 416 CZ ARG A 28 15.113 1.154 3.255 1.00 50.00 C ATOM 417 NH1 ARG A 28 15.155 2.181 4.059 1.00 50.00 N ATOM 418 NH2 ARG A 28 16.032 0.231 3.328 1.00 50.00 N ATOM 0 H ARG A 28 8.963 -0.641 2.846 1.00 16.66 H new ATOM 0 HA ARG A 28 10.809 -0.093 5.089 1.00 16.66 H new ATOM 0 HB2 ARG A 28 12.049 -0.312 3.038 1.00 16.66 H new ATOM 0 HB3 ARG A 28 10.821 0.522 2.105 1.00 16.66 H new ATOM 0 HG2 ARG A 28 11.301 2.640 3.324 1.00 16.66 H new ATOM 0 HG3 ARG A 28 12.483 1.817 4.322 1.00 16.66 H new ATOM 0 HD2 ARG A 28 12.636 2.033 1.276 1.00 50.00 H new ATOM 0 HD3 ARG A 28 13.524 3.054 2.389 1.00 50.00 H new ATOM 0 HE ARG A 28 14.113 0.246 1.733 1.00 50.00 H new ATOM 0 HH11 ARG A 28 14.437 2.903 4.002 1.00 50.00 H new ATOM 0 HH12 ARG A 28 15.906 2.262 4.744 1.00 50.00 H new ATOM 0 HH21 ARG A 28 16.000 -0.572 2.700 1.00 50.00 H new ATOM 0 HH22 ARG A 28 16.783 0.312 4.013 1.00 50.00 H new ATOM 432 N CYS A 29 8.345 1.710 3.972 1.00 16.66 N ATOM 433 CA CYS A 29 7.604 2.927 4.248 1.00 16.66 C ATOM 434 C CYS A 29 6.502 2.695 5.280 1.00 16.66 C ATOM 435 O CYS A 29 5.662 3.565 5.508 1.00 16.66 O ATOM 436 CB CYS A 29 7.011 3.489 2.957 1.00 16.66 C ATOM 437 SG CYS A 29 6.848 2.181 1.630 1.00 16.66 S ATOM 0 H CYS A 29 7.880 1.049 3.349 1.00 16.66 H new ATOM 0 HA CYS A 29 8.302 3.652 4.667 1.00 16.66 H new ATOM 0 HB2 CYS A 29 6.031 3.918 3.165 1.00 16.66 H new ATOM 0 HB3 CYS A 29 7.642 4.299 2.591 1.00 16.66 H new ATOM 0 HG CYS A 29 6.157 2.655 0.636 1.00 16.66 H new ATOM 442 N GLN A 30 6.522 1.519 5.901 1.00 16.66 N ATOM 443 CA GLN A 30 5.538 1.162 6.922 1.00 16.66 C ATOM 444 C GLN A 30 4.184 1.832 6.686 1.00 16.66 C ATOM 445 O GLN A 30 3.605 2.410 7.606 1.00 16.66 O ATOM 446 CB GLN A 30 6.076 1.544 8.305 1.00 16.66 C ATOM 447 CG GLN A 30 6.167 3.068 8.457 1.00 16.66 C ATOM 448 CD GLN A 30 7.160 3.422 9.558 1.00 16.66 C ATOM 449 OE1 GLN A 30 6.881 3.219 10.739 1.00 16.66 O ATOM 450 NE2 GLN A 30 8.313 3.943 9.235 1.00 16.66 N ATOM 0 H GLN A 30 7.213 0.792 5.714 1.00 16.66 H new ATOM 0 HA GLN A 30 5.378 0.085 6.864 1.00 16.66 H new ATOM 0 HB2 GLN A 30 5.425 1.136 9.078 1.00 16.66 H new ATOM 0 HB3 GLN A 30 7.061 1.101 8.451 1.00 16.66 H new ATOM 0 HG2 GLN A 30 6.480 3.518 7.515 1.00 16.66 H new ATOM 0 HG3 GLN A 30 5.185 3.478 8.695 1.00 16.66 H new ATOM 0 HE21 GLN A 30 8.541 4.110 8.255 1.00 16.66 H new ATOM 0 HE22 GLN A 30 8.986 4.183 9.963 1.00 16.66 H new ATOM 459 N ASN A 31 3.672 1.749 5.459 1.00 16.66 N ATOM 460 CA ASN A 31 2.384 2.354 5.142 1.00 16.66 C ATOM 461 C ASN A 31 1.504 1.364 4.387 1.00 16.66 C ATOM 462 O ASN A 31 1.985 0.336 3.925 1.00 16.66 O ATOM 463 CB ASN A 31 2.613 3.607 4.309 1.00 16.66 C ATOM 464 CG ASN A 31 1.681 4.723 4.765 1.00 16.66 C ATOM 465 OD1 ASN A 31 1.035 5.372 3.942 1.00 50.00 O ATOM 466 ND2 ASN A 31 1.576 4.986 6.040 1.00 50.00 N ATOM 0 H ASN A 31 4.125 1.274 4.678 1.00 16.66 H new ATOM 0 HA ASN A 31 1.873 2.624 6.066 1.00 16.66 H new ATOM 0 HB2 ASN A 31 3.650 3.929 4.402 1.00 16.66 H new ATOM 0 HB3 ASN A 31 2.441 3.388 3.255 1.00 16.66 H new ATOM 0 HD21 ASN A 31 0.957 5.732 6.358 1.00 50.00 H new ATOM 0 HD22 ASN A 31 2.113 4.446 6.718 1.00 50.00 H new ATOM 473 N TRP A 32 0.212 1.669 4.281 1.00 16.66 N ATOM 474 CA TRP A 32 -0.725 0.774 3.598 1.00 16.66 C ATOM 475 C TRP A 32 -1.625 1.553 2.645 1.00 16.66 C ATOM 476 O TRP A 32 -2.213 2.561 3.027 1.00 16.66 O ATOM 477 CB TRP A 32 -1.572 0.065 4.663 1.00 16.66 C ATOM 478 CG TRP A 32 -0.987 0.443 5.937 1.00 16.66 C ATOM 479 CD1 TRP A 32 -1.394 1.421 6.745 1.00 16.66 C ATOM 480 CD2 TRP A 32 0.177 -0.109 6.496 1.00 16.66 C ATOM 481 NE1 TRP A 32 -0.511 1.511 7.801 1.00 16.66 N ATOM 482 CE2 TRP A 32 0.486 0.568 7.679 1.00 16.66 C ATOM 483 CE3 TRP A 32 0.983 -1.141 6.068 1.00 16.66 C ATOM 484 CZ2 TRP A 32 1.596 0.225 8.412 1.00 16.66 C ATOM 485 CZ3 TRP A 32 2.094 -1.499 6.791 1.00 16.66 C ATOM 486 CH2 TRP A 32 2.406 -0.814 7.959 1.00 16.66 C ATOM 0 H TRP A 32 -0.209 2.520 4.655 1.00 16.66 H new ATOM 0 HA TRP A 32 -0.170 0.045 3.007 1.00 16.66 H new ATOM 0 HB2 TRP A 32 -2.616 0.373 4.603 1.00 16.66 H new ATOM 0 HB3 TRP A 32 -1.550 -1.016 4.526 1.00 16.66 H new ATOM 0 HD1 TRP A 32 -2.268 2.039 6.598 1.00 16.66 H new ATOM 0 HE1 TRP A 32 -0.586 2.182 8.565 1.00 16.66 H new ATOM 0 HE3 TRP A 32 0.740 -1.671 5.159 1.00 16.66 H new ATOM 0 HZ2 TRP A 32 1.837 0.752 9.324 1.00 16.66 H new ATOM 0 HZ3 TRP A 32 2.723 -2.310 6.453 1.00 16.66 H new ATOM 0 HH2 TRP A 32 3.286 -1.090 8.522 1.00 16.66 H new ATOM 497 N TYR A 33 -1.741 1.085 1.405 1.00 16.66 N ATOM 498 CA TYR A 33 -2.595 1.764 0.422 1.00 16.66 C ATOM 499 C TYR A 33 -3.566 0.789 -0.240 1.00 16.66 C ATOM 500 O TYR A 33 -3.196 -0.351 -0.520 1.00 16.66 O ATOM 501 CB TYR A 33 -1.723 2.367 -0.686 1.00 16.66 C ATOM 502 CG TYR A 33 -0.321 2.552 -0.178 1.00 16.66 C ATOM 503 CD1 TYR A 33 0.043 3.716 0.508 1.00 16.66 C ATOM 504 CD2 TYR A 33 0.617 1.545 -0.394 1.00 16.66 C ATOM 505 CE1 TYR A 33 1.345 3.867 0.976 1.00 16.66 C ATOM 506 CE2 TYR A 33 1.918 1.690 0.077 1.00 16.66 C ATOM 507 CZ TYR A 33 2.285 2.858 0.767 1.00 50.00 C ATOM 508 OH TYR A 33 3.565 3.016 1.252 1.00 50.00 O ATOM 0 H TYR A 33 -1.265 0.253 1.056 1.00 16.66 H new ATOM 0 HA TYR A 33 -3.155 2.535 0.952 1.00 16.66 H new ATOM 0 HB2 TYR A 33 -1.721 1.713 -1.558 1.00 16.66 H new ATOM 0 HB3 TYR A 33 -2.134 3.324 -1.006 1.00 16.66 H new ATOM 0 HD1 TYR A 33 -0.685 4.496 0.674 1.00 16.66 H new ATOM 0 HD2 TYR A 33 0.334 0.650 -0.928 1.00 16.66 H new ATOM 0 HE1 TYR A 33 1.628 4.767 1.502 1.00 16.66 H new ATOM 0 HE2 TYR A 33 2.644 0.907 -0.087 1.00 16.66 H new ATOM 0 HH TYR A 33 3.960 3.829 0.874 1.00 50.00 H new ATOM 518 N HIS A 34 -4.790 1.241 -0.547 1.00 16.66 N ATOM 519 CA HIS A 34 -5.704 0.381 -1.247 1.00 16.66 C ATOM 520 C HIS A 34 -4.975 -0.087 -2.501 1.00 16.66 C ATOM 521 O HIS A 34 -4.228 0.684 -3.114 1.00 16.66 O ATOM 522 CB HIS A 34 -6.982 1.135 -1.640 1.00 16.66 C ATOM 523 CG HIS A 34 -7.214 2.326 -0.731 1.00 16.66 C ATOM 524 ND1 HIS A 34 -6.818 3.621 -1.069 1.00 16.66 N ATOM 525 CD2 HIS A 34 -7.885 2.448 0.461 1.00 16.66 C ATOM 526 CE1 HIS A 34 -7.281 4.443 -0.104 1.00 16.66 C ATOM 527 NE2 HIS A 34 -7.929 3.779 0.849 1.00 16.66 N ATOM 0 H HIS A 34 -5.146 2.170 -0.323 1.00 16.66 H new ATOM 0 HA HIS A 34 -6.005 -0.455 -0.615 1.00 16.66 H new ATOM 0 HB2 HIS A 34 -6.906 1.472 -2.674 1.00 16.66 H new ATOM 0 HB3 HIS A 34 -7.837 0.461 -1.587 1.00 16.66 H new ATOM 0 HD2 HIS A 34 -8.316 1.627 1.015 1.00 16.66 H new ATOM 0 HE1 HIS A 34 -7.142 5.514 -0.105 1.00 16.66 H new ATOM 0 HE2 HIS A 34 -8.365 4.166 1.686 1.00 16.66 H new ATOM 536 N GLY A 35 -5.146 -1.338 -2.866 1.00 16.66 N ATOM 537 CA GLY A 35 -4.445 -1.854 -4.027 1.00 16.66 C ATOM 538 C GLY A 35 -4.442 -0.861 -5.175 1.00 16.66 C ATOM 539 O GLY A 35 -3.385 -0.431 -5.631 1.00 16.66 O ATOM 0 H GLY A 35 -5.750 -2.007 -2.389 1.00 16.66 H new ATOM 0 HA2 GLY A 35 -3.418 -2.095 -3.753 1.00 16.66 H new ATOM 0 HA3 GLY A 35 -4.915 -2.782 -4.352 1.00 16.66 H new ATOM 543 N ARG A 36 -5.623 -0.496 -5.637 1.00 16.66 N ATOM 544 CA ARG A 36 -5.724 0.452 -6.732 1.00 16.66 C ATOM 545 C ARG A 36 -5.256 1.818 -6.278 1.00 16.66 C ATOM 546 O ARG A 36 -4.914 2.669 -7.100 1.00 16.66 O ATOM 547 CB ARG A 36 -7.162 0.535 -7.277 1.00 16.66 C ATOM 548 CG ARG A 36 -8.123 -0.264 -6.385 1.00 16.66 C ATOM 549 CD ARG A 36 -8.314 0.449 -5.044 1.00 50.00 C ATOM 550 NE ARG A 36 -8.423 1.891 -5.239 1.00 50.00 N ATOM 551 CZ ARG A 36 -9.484 2.425 -5.835 1.00 50.00 C ATOM 552 NH1 ARG A 36 -10.451 1.658 -6.258 1.00 50.00 N ATOM 553 NH2 ARG A 36 -9.560 3.718 -5.997 1.00 50.00 N ATOM 0 H ARG A 36 -6.515 -0.836 -5.278 1.00 16.66 H new ATOM 0 HA ARG A 36 -5.083 0.102 -7.541 1.00 16.66 H new ATOM 0 HB2 ARG A 36 -7.480 1.577 -7.323 1.00 16.66 H new ATOM 0 HB3 ARG A 36 -7.194 0.147 -8.295 1.00 16.66 H new ATOM 0 HG2 ARG A 36 -9.085 -0.378 -6.885 1.00 16.66 H new ATOM 0 HG3 ARG A 36 -7.729 -1.267 -6.219 1.00 16.66 H new ATOM 0 HD2 ARG A 36 -9.211 0.074 -4.552 1.00 50.00 H new ATOM 0 HD3 ARG A 36 -7.474 0.228 -4.386 1.00 50.00 H new ATOM 0 HE ARG A 36 -7.672 2.499 -4.912 1.00 50.00 H new ATOM 0 HH11 ARG A 36 -10.393 0.648 -6.131 1.00 50.00 H new ATOM 0 HH12 ARG A 36 -11.265 2.069 -6.715 1.00 50.00 H new ATOM 0 HH21 ARG A 36 -8.805 4.319 -5.666 1.00 50.00 H new ATOM 0 HH22 ARG A 36 -10.374 4.128 -6.454 1.00 50.00 H new ATOM 567 N CYS A 37 -5.240 2.032 -4.972 1.00 16.66 N ATOM 568 CA CYS A 37 -4.803 3.313 -4.460 1.00 16.66 C ATOM 569 C CYS A 37 -3.469 3.661 -5.096 1.00 16.66 C ATOM 570 O CYS A 37 -3.148 4.832 -5.302 1.00 16.66 O ATOM 571 CB CYS A 37 -4.657 3.269 -2.940 1.00 16.66 C ATOM 572 SG CYS A 37 -4.891 4.949 -2.245 1.00 16.66 S ATOM 0 H CYS A 37 -5.518 1.351 -4.265 1.00 16.66 H new ATOM 0 HA CYS A 37 -5.547 4.071 -4.706 1.00 16.66 H new ATOM 0 HB2 CYS A 37 -5.391 2.584 -2.515 1.00 16.66 H new ATOM 0 HB3 CYS A 37 -3.672 2.888 -2.671 1.00 16.66 H new ATOM 0 HG CYS A 37 -5.744 4.898 -1.266 1.00 16.66 H new ATOM 577 N VAL A 38 -2.700 2.621 -5.407 1.00 16.66 N ATOM 578 CA VAL A 38 -1.393 2.802 -6.028 1.00 16.66 C ATOM 579 C VAL A 38 -1.337 2.118 -7.393 1.00 16.66 C ATOM 580 O VAL A 38 -0.266 1.975 -7.981 1.00 16.66 O ATOM 581 CB VAL A 38 -0.304 2.262 -5.099 1.00 16.66 C ATOM 582 CG1 VAL A 38 -0.595 2.748 -3.689 1.00 16.66 C ATOM 583 CG2 VAL A 38 -0.295 0.736 -5.091 1.00 16.66 C ATOM 0 H VAL A 38 -2.959 1.649 -5.240 1.00 16.66 H new ATOM 0 HA VAL A 38 -1.223 3.867 -6.189 1.00 16.66 H new ATOM 0 HB VAL A 38 0.665 2.615 -5.451 1.00 16.66 H new ATOM 0 HG11 VAL A 38 0.171 2.374 -3.010 1.00 16.66 H new ATOM 0 HG12 VAL A 38 -0.593 3.838 -3.672 1.00 16.66 H new ATOM 0 HG13 VAL A 38 -1.571 2.382 -3.372 1.00 16.66 H new ATOM 0 HG21 VAL A 38 0.489 0.380 -4.422 1.00 16.66 H new ATOM 0 HG22 VAL A 38 -1.261 0.368 -4.746 1.00 16.66 H new ATOM 0 HG23 VAL A 38 -0.106 0.368 -6.099 1.00 16.66 H new ATOM 593 N GLY A 39 -2.504 1.719 -7.901 1.00 16.66 N ATOM 594 CA GLY A 39 -2.575 1.077 -9.212 1.00 16.66 C ATOM 595 C GLY A 39 -1.981 -0.323 -9.185 1.00 16.66 C ATOM 596 O GLY A 39 -1.194 -0.686 -10.060 1.00 16.66 O ATOM 0 H GLY A 39 -3.402 1.828 -7.430 1.00 16.66 H new ATOM 0 HA2 GLY A 39 -3.614 1.025 -9.536 1.00 16.66 H new ATOM 0 HA3 GLY A 39 -2.043 1.684 -9.944 1.00 16.66 H new ATOM 600 N ILE A 40 -2.342 -1.100 -8.172 1.00 16.66 N ATOM 601 CA ILE A 40 -1.817 -2.454 -8.037 1.00 16.66 C ATOM 602 C ILE A 40 -2.909 -3.500 -8.241 1.00 16.66 C ATOM 603 O ILE A 40 -4.098 -3.182 -8.246 1.00 16.66 O ATOM 604 CB ILE A 40 -1.182 -2.618 -6.649 1.00 16.66 C ATOM 605 CG1 ILE A 40 0.165 -3.333 -6.795 1.00 16.66 C ATOM 606 CG2 ILE A 40 -2.109 -3.423 -5.724 1.00 16.66 C ATOM 607 CD1 ILE A 40 0.615 -3.870 -5.440 1.00 16.66 C ATOM 0 H ILE A 40 -2.991 -0.820 -7.437 1.00 16.66 H new ATOM 0 HA ILE A 40 -1.063 -2.609 -8.809 1.00 16.66 H new ATOM 0 HB ILE A 40 -1.029 -1.634 -6.206 1.00 16.66 H new ATOM 0 HG12 ILE A 40 0.077 -4.151 -7.510 1.00 16.66 H new ATOM 0 HG13 ILE A 40 0.912 -2.644 -7.190 1.00 16.66 H new ATOM 0 HG21 ILE A 40 -1.643 -3.529 -4.745 1.00 16.66 H new ATOM 0 HG22 ILE A 40 -3.060 -2.901 -5.618 1.00 16.66 H new ATOM 0 HG23 ILE A 40 -2.282 -4.410 -6.152 1.00 16.66 H new ATOM 0 HD11 ILE A 40 1.573 -4.377 -5.550 1.00 16.66 H new ATOM 0 HD12 ILE A 40 0.721 -3.043 -4.738 1.00 16.66 H new ATOM 0 HD13 ILE A 40 -0.127 -4.574 -5.063 1.00 16.66 H new ATOM 619 N LEU A 41 -2.488 -4.752 -8.396 1.00 16.66 N ATOM 620 CA LEU A 41 -3.428 -5.847 -8.584 1.00 16.66 C ATOM 621 C LEU A 41 -4.371 -5.952 -7.394 1.00 16.66 C ATOM 622 O LEU A 41 -4.139 -5.360 -6.341 1.00 16.66 O ATOM 623 CB LEU A 41 -2.705 -7.177 -8.805 1.00 25.00 C ATOM 624 CG LEU A 41 -2.085 -7.206 -10.204 1.00 25.00 C ATOM 625 CD1 LEU A 41 -0.960 -6.170 -10.296 1.00 50.00 C ATOM 626 CD2 LEU A 41 -1.513 -8.601 -10.475 1.00 50.00 C ATOM 0 H LEU A 41 -1.507 -5.030 -8.395 1.00 16.66 H new ATOM 0 HA LEU A 41 -4.011 -5.630 -9.479 1.00 16.66 H new ATOM 0 HB2 LEU A 41 -1.929 -7.309 -8.051 1.00 25.00 H new ATOM 0 HB3 LEU A 41 -3.405 -8.005 -8.690 1.00 25.00 H new ATOM 0 HG LEU A 41 -2.851 -6.971 -10.943 1.00 25.00 H new ATOM 0 HD11 LEU A 41 -0.523 -6.195 -11.294 1.00 50.00 H new ATOM 0 HD12 LEU A 41 -1.364 -5.176 -10.102 1.00 50.00 H new ATOM 0 HD13 LEU A 41 -0.192 -6.400 -9.557 1.00 50.00 H new ATOM 0 HD21 LEU A 41 -1.070 -8.626 -11.471 1.00 50.00 H new ATOM 0 HD22 LEU A 41 -0.749 -8.832 -9.733 1.00 50.00 H new ATOM 0 HD23 LEU A 41 -2.312 -9.340 -10.415 1.00 50.00 H new ATOM 638 N GLN A 42 -5.448 -6.688 -7.586 1.00 16.66 N ATOM 639 CA GLN A 42 -6.452 -6.859 -6.544 1.00 16.66 C ATOM 640 C GLN A 42 -5.981 -7.869 -5.511 1.00 16.66 C ATOM 641 O GLN A 42 -5.918 -7.576 -4.316 1.00 16.66 O ATOM 642 CB GLN A 42 -7.755 -7.327 -7.204 1.00 16.66 C ATOM 643 CG GLN A 42 -8.615 -8.144 -6.229 1.00 16.66 C ATOM 644 CD GLN A 42 -9.487 -9.115 -7.015 1.00 25.00 C ATOM 645 OE1 GLN A 42 -8.971 -9.745 -8.037 1.00 25.00 O flip ATOM 646 NE2 GLN A 42 -10.659 -9.307 -6.693 1.00 25.00 N flip ATOM 0 H GLN A 42 -5.654 -7.180 -8.455 1.00 16.66 H new ATOM 0 HA GLN A 42 -6.618 -5.914 -6.028 1.00 16.66 H new ATOM 0 HB2 GLN A 42 -8.319 -6.462 -7.552 1.00 16.66 H new ATOM 0 HB3 GLN A 42 -7.524 -7.931 -8.081 1.00 16.66 H new ATOM 0 HG2 GLN A 42 -7.977 -8.691 -5.535 1.00 16.66 H new ATOM 0 HG3 GLN A 42 -9.239 -7.479 -5.632 1.00 16.66 H new ATOM 0 HE21 GLN A 42 -11.056 -8.812 -5.894 1.00 25.00 H new ATOM 0 HE22 GLN A 42 -11.233 -9.961 -7.225 1.00 25.00 H new ATOM 655 N SER A 43 -5.642 -9.055 -5.987 1.00 16.66 N ATOM 656 CA SER A 43 -5.164 -10.109 -5.113 1.00 16.66 C ATOM 657 C SER A 43 -3.775 -9.757 -4.613 1.00 16.66 C ATOM 658 O SER A 43 -3.275 -10.357 -3.663 1.00 16.66 O ATOM 659 CB SER A 43 -5.129 -11.438 -5.866 1.00 50.00 C ATOM 660 OG SER A 43 -6.455 -11.932 -6.006 1.00 50.00 O ATOM 0 H SER A 43 -5.689 -9.311 -6.973 1.00 16.66 H new ATOM 0 HA SER A 43 -5.839 -10.208 -4.263 1.00 16.66 H new ATOM 0 HB2 SER A 43 -4.674 -11.302 -6.847 1.00 50.00 H new ATOM 0 HB3 SER A 43 -4.515 -12.159 -5.327 1.00 50.00 H new ATOM 0 HG SER A 43 -6.437 -12.784 -6.490 1.00 50.00 H new ATOM 666 N GLU A 44 -3.157 -8.784 -5.278 1.00 16.66 N ATOM 667 CA GLU A 44 -1.810 -8.358 -4.927 1.00 16.66 C ATOM 668 C GLU A 44 -1.645 -8.271 -3.430 1.00 16.66 C ATOM 669 O GLU A 44 -0.534 -8.293 -2.922 1.00 16.66 O ATOM 670 CB GLU A 44 -1.504 -6.994 -5.544 1.00 16.66 C ATOM 671 CG GLU A 44 -0.174 -7.053 -6.310 1.00 16.66 C ATOM 672 CD GLU A 44 0.999 -7.028 -5.338 1.00 25.00 C ATOM 673 OE1 GLU A 44 0.770 -6.768 -4.168 1.00 50.00 O ATOM 674 OE2 GLU A 44 2.112 -7.264 -5.779 1.00 50.00 O ATOM 0 H GLU A 44 -3.569 -8.278 -6.062 1.00 16.66 H new ATOM 0 HA GLU A 44 -1.115 -9.100 -5.319 1.00 16.66 H new ATOM 0 HB2 GLU A 44 -2.309 -6.701 -6.218 1.00 16.66 H new ATOM 0 HB3 GLU A 44 -1.450 -6.236 -4.763 1.00 16.66 H new ATOM 0 HG2 GLU A 44 -0.135 -7.959 -6.914 1.00 16.66 H new ATOM 0 HG3 GLU A 44 -0.104 -6.209 -6.996 1.00 16.66 H new ATOM 681 N ALA A 45 -2.748 -8.159 -2.731 1.00 16.66 N ATOM 682 CA ALA A 45 -2.694 -8.063 -1.292 1.00 16.66 C ATOM 683 C ALA A 45 -2.270 -9.400 -0.667 1.00 16.66 C ATOM 684 O ALA A 45 -1.417 -9.434 0.219 1.00 16.66 O ATOM 685 CB ALA A 45 -4.072 -7.642 -0.775 1.00 25.00 C ATOM 0 H ALA A 45 -3.686 -8.132 -3.130 1.00 16.66 H new ATOM 0 HA ALA A 45 -1.950 -7.318 -1.008 1.00 16.66 H new ATOM 0 HB1 ALA A 45 -4.045 -7.566 0.312 1.00 25.00 H new ATOM 0 HB2 ALA A 45 -4.340 -6.675 -1.200 1.00 25.00 H new ATOM 0 HB3 ALA A 45 -4.813 -8.385 -1.068 1.00 25.00 H new ATOM 691 N GLU A 46 -2.896 -10.491 -1.111 1.00 16.66 N ATOM 692 CA GLU A 46 -2.601 -11.818 -0.560 1.00 16.66 C ATOM 693 C GLU A 46 -1.463 -12.566 -1.263 1.00 16.66 C ATOM 694 O GLU A 46 -0.648 -13.215 -0.608 1.00 16.66 O ATOM 695 CB GLU A 46 -3.868 -12.677 -0.595 1.00 25.00 C ATOM 696 CG GLU A 46 -3.620 -14.000 0.136 1.00 25.00 C ATOM 697 CD GLU A 46 -4.857 -14.887 0.038 1.00 25.00 C ATOM 698 OE1 GLU A 46 -5.816 -14.466 -0.586 1.00 50.00 O ATOM 699 OE2 GLU A 46 -4.826 -15.975 0.590 1.00 50.00 O ATOM 0 H GLU A 46 -3.605 -10.485 -1.844 1.00 16.66 H new ATOM 0 HA GLU A 46 -2.260 -11.646 0.461 1.00 16.66 H new ATOM 0 HB2 GLU A 46 -4.694 -12.142 -0.127 1.00 25.00 H new ATOM 0 HB3 GLU A 46 -4.158 -12.871 -1.628 1.00 25.00 H new ATOM 0 HG2 GLU A 46 -2.761 -14.510 -0.299 1.00 25.00 H new ATOM 0 HG3 GLU A 46 -3.381 -13.808 1.182 1.00 25.00 H new ATOM 706 N LEU A 47 -1.446 -12.532 -2.584 1.00 16.66 N ATOM 707 CA LEU A 47 -0.442 -13.275 -3.350 1.00 16.66 C ATOM 708 C LEU A 47 0.988 -12.936 -2.956 1.00 16.66 C ATOM 709 O LEU A 47 1.872 -13.788 -3.042 1.00 16.66 O ATOM 710 CB LEU A 47 -0.646 -13.031 -4.845 1.00 16.66 C ATOM 711 CG LEU A 47 -0.859 -11.533 -5.087 1.00 16.66 C ATOM 712 CD1 LEU A 47 0.482 -10.787 -5.005 1.00 16.66 C ATOM 713 CD2 LEU A 47 -1.516 -11.308 -6.458 1.00 16.66 C ATOM 0 H LEU A 47 -2.108 -12.004 -3.152 1.00 16.66 H new ATOM 0 HA LEU A 47 -0.586 -14.330 -3.117 1.00 16.66 H new ATOM 0 HB2 LEU A 47 0.221 -13.382 -5.405 1.00 16.66 H new ATOM 0 HB3 LEU A 47 -1.507 -13.595 -5.204 1.00 16.66 H new ATOM 0 HG LEU A 47 -1.521 -11.141 -4.315 1.00 16.66 H new ATOM 0 HD11 LEU A 47 0.318 -9.723 -5.179 1.00 16.66 H new ATOM 0 HD12 LEU A 47 0.918 -10.930 -4.016 1.00 16.66 H new ATOM 0 HD13 LEU A 47 1.162 -11.177 -5.762 1.00 16.66 H new ATOM 0 HD21 LEU A 47 -1.663 -10.240 -6.620 1.00 16.66 H new ATOM 0 HD22 LEU A 47 -0.871 -11.709 -7.240 1.00 16.66 H new ATOM 0 HD23 LEU A 47 -2.480 -11.816 -6.487 1.00 16.66 H new ATOM 725 N ILE A 48 1.228 -11.715 -2.526 1.00 16.66 N ATOM 726 CA ILE A 48 2.576 -11.332 -2.131 1.00 16.66 C ATOM 727 C ILE A 48 2.819 -11.682 -0.684 1.00 16.66 C ATOM 728 O ILE A 48 1.918 -12.106 0.040 1.00 16.66 O ATOM 729 CB ILE A 48 2.816 -9.836 -2.305 1.00 25.00 C ATOM 730 CG1 ILE A 48 1.601 -9.076 -1.787 1.00 25.00 C ATOM 731 CG2 ILE A 48 3.065 -9.494 -3.778 1.00 25.00 C ATOM 732 CD1 ILE A 48 1.658 -8.965 -0.274 1.00 25.00 C ATOM 0 H ILE A 48 0.526 -10.980 -2.440 1.00 16.66 H new ATOM 0 HA ILE A 48 3.261 -11.880 -2.778 1.00 16.66 H new ATOM 0 HB ILE A 48 3.701 -9.547 -1.738 1.00 25.00 H new ATOM 0 HG12 ILE A 48 1.569 -8.081 -2.231 1.00 25.00 H new ATOM 0 HG13 ILE A 48 0.687 -9.589 -2.087 1.00 25.00 H new ATOM 0 HG21 ILE A 48 3.234 -8.422 -3.879 1.00 25.00 H new ATOM 0 HG22 ILE A 48 3.942 -10.035 -4.134 1.00 25.00 H new ATOM 0 HG23 ILE A 48 2.196 -9.782 -4.370 1.00 25.00 H new ATOM 0 HD11 ILE A 48 0.785 -8.420 0.084 1.00 25.00 H new ATOM 0 HD12 ILE A 48 1.668 -9.963 0.164 1.00 25.00 H new ATOM 0 HD13 ILE A 48 2.563 -8.432 0.018 1.00 25.00 H new ATOM 744 N ASP A 49 4.058 -11.513 -0.286 1.00 25.00 N ATOM 745 CA ASP A 49 4.465 -11.818 1.064 1.00 25.00 C ATOM 746 C ASP A 49 5.754 -11.075 1.388 1.00 25.00 C ATOM 747 O ASP A 49 6.417 -11.341 2.390 1.00 25.00 O ATOM 748 CB ASP A 49 4.658 -13.315 1.152 1.00 25.00 C ATOM 749 CG ASP A 49 5.073 -13.720 2.563 1.00 25.00 C ATOM 750 OD1 ASP A 49 4.196 -13.876 3.395 1.00 50.00 O ATOM 751 OD2 ASP A 49 6.263 -13.868 2.789 1.00 50.00 O ATOM 0 H ASP A 49 4.807 -11.163 -0.884 1.00 25.00 H new ATOM 0 HA ASP A 49 3.713 -11.502 1.787 1.00 25.00 H new ATOM 0 HB2 ASP A 49 3.733 -13.823 0.879 1.00 25.00 H new ATOM 0 HB3 ASP A 49 5.418 -13.632 0.438 1.00 25.00 H new ATOM 756 N GLU A 50 6.074 -10.126 0.520 1.00 16.66 N ATOM 757 CA GLU A 50 7.248 -9.296 0.663 1.00 16.66 C ATOM 758 C GLU A 50 6.977 -8.009 -0.089 1.00 16.66 C ATOM 759 O GLU A 50 7.864 -7.430 -0.716 1.00 16.66 O ATOM 760 CB GLU A 50 8.481 -10.002 0.089 1.00 50.00 C ATOM 761 CG GLU A 50 8.267 -10.291 -1.398 1.00 50.00 C ATOM 762 CD GLU A 50 9.438 -11.102 -1.944 1.00 50.00 C ATOM 763 OE1 GLU A 50 10.391 -11.297 -1.208 1.00 50.00 O ATOM 764 OE2 GLU A 50 9.365 -11.513 -3.090 1.00 50.00 O ATOM 0 H GLU A 50 5.518 -9.913 -0.308 1.00 16.66 H new ATOM 0 HA GLU A 50 7.451 -9.095 1.715 1.00 16.66 H new ATOM 0 HB2 GLU A 50 9.365 -9.378 0.224 1.00 50.00 H new ATOM 0 HB3 GLU A 50 8.662 -10.932 0.627 1.00 50.00 H new ATOM 0 HG2 GLU A 50 7.336 -10.840 -1.540 1.00 50.00 H new ATOM 0 HG3 GLU A 50 8.173 -9.355 -1.949 1.00 50.00 H new ATOM 771 N TYR A 51 5.717 -7.581 -0.023 1.00 16.66 N ATOM 772 CA TYR A 51 5.291 -6.380 -0.701 1.00 16.66 C ATOM 773 C TYR A 51 5.951 -5.166 -0.112 1.00 16.66 C ATOM 774 O TYR A 51 6.176 -5.069 1.091 1.00 16.66 O ATOM 775 CB TYR A 51 3.785 -6.195 -0.584 1.00 16.66 C ATOM 776 CG TYR A 51 3.462 -4.785 -1.009 1.00 16.66 C ATOM 777 CD1 TYR A 51 3.540 -3.745 -0.072 1.00 16.66 C ATOM 778 CD2 TYR A 51 3.107 -4.509 -2.332 1.00 16.66 C ATOM 779 CE1 TYR A 51 3.259 -2.432 -0.457 1.00 16.66 C ATOM 780 CE2 TYR A 51 2.825 -3.194 -2.717 1.00 16.66 C ATOM 781 CZ TYR A 51 2.900 -2.158 -1.783 1.00 16.66 C ATOM 782 OH TYR A 51 2.610 -0.867 -2.169 1.00 16.66 O ATOM 0 H TYR A 51 4.980 -8.057 0.497 1.00 16.66 H new ATOM 0 HA TYR A 51 5.575 -6.489 -1.748 1.00 16.66 H new ATOM 0 HB2 TYR A 51 3.261 -6.914 -1.214 1.00 16.66 H new ATOM 0 HB3 TYR A 51 3.457 -6.370 0.440 1.00 16.66 H new ATOM 0 HD1 TYR A 51 3.818 -3.959 0.949 1.00 16.66 H new ATOM 0 HD2 TYR A 51 3.050 -5.309 -3.055 1.00 16.66 H new ATOM 0 HE1 TYR A 51 3.318 -1.631 0.265 1.00 16.66 H new ATOM 0 HE2 TYR A 51 2.549 -2.979 -3.739 1.00 16.66 H new ATOM 0 HH TYR A 51 2.381 -0.854 -3.122 1.00 16.66 H new ATOM 792 N VAL A 52 6.212 -4.225 -0.987 1.00 16.66 N ATOM 793 CA VAL A 52 6.803 -2.969 -0.595 1.00 16.66 C ATOM 794 C VAL A 52 5.982 -1.850 -1.176 1.00 16.66 C ATOM 795 O VAL A 52 5.257 -2.043 -2.148 1.00 16.66 O ATOM 796 CB VAL A 52 8.242 -2.864 -1.057 1.00 50.00 C ATOM 797 CG1 VAL A 52 8.878 -1.656 -0.356 1.00 50.00 C ATOM 798 CG2 VAL A 52 8.976 -4.164 -0.690 1.00 50.00 C ATOM 0 H VAL A 52 6.022 -4.308 -1.986 1.00 16.66 H new ATOM 0 HA VAL A 52 6.809 -2.904 0.493 1.00 16.66 H new ATOM 0 HB VAL A 52 8.305 -2.726 -2.136 1.00 50.00 H new ATOM 0 HG11 VAL A 52 9.917 -1.557 -0.672 1.00 50.00 H new ATOM 0 HG12 VAL A 52 8.331 -0.752 -0.621 1.00 50.00 H new ATOM 0 HG13 VAL A 52 8.839 -1.800 0.724 1.00 50.00 H new ATOM 0 HG21 VAL A 52 10.014 -4.101 -1.018 1.00 50.00 H new ATOM 0 HG22 VAL A 52 8.945 -4.307 0.390 1.00 50.00 H new ATOM 0 HG23 VAL A 52 8.491 -5.007 -1.182 1.00 50.00 H new ATOM 808 N CYS A 53 6.081 -0.687 -0.576 1.00 16.66 N ATOM 809 CA CYS A 53 5.331 0.428 -1.017 1.00 16.66 C ATOM 810 C CYS A 53 6.052 1.147 -2.105 1.00 16.66 C ATOM 811 O CYS A 53 7.269 1.037 -2.254 1.00 16.66 O ATOM 812 CB CYS A 53 5.070 1.369 0.140 1.00 16.66 C ATOM 813 SG CYS A 53 6.635 1.797 1.053 1.00 16.66 S ATOM 0 H CYS A 53 6.685 -0.504 0.226 1.00 16.66 H new ATOM 0 HA CYS A 53 4.378 0.071 -1.408 1.00 16.66 H new ATOM 0 HB2 CYS A 53 4.606 2.282 -0.232 1.00 16.66 H new ATOM 0 HB3 CYS A 53 4.362 0.909 0.829 1.00 16.66 H new ATOM 0 HG CYS A 53 6.861 3.073 0.952 1.00 16.66 H new ATOM 818 N PRO A 54 5.326 1.878 -2.862 1.00 16.66 N ATOM 819 CA PRO A 54 5.892 2.646 -3.972 1.00 16.66 C ATOM 820 C PRO A 54 6.529 3.925 -3.460 1.00 16.66 C ATOM 821 O PRO A 54 7.432 4.484 -4.080 1.00 16.66 O ATOM 822 CB PRO A 54 4.665 2.882 -4.811 1.00 16.66 C ATOM 823 CG PRO A 54 3.584 3.104 -3.829 1.00 16.66 C ATOM 824 CD PRO A 54 3.859 2.075 -2.752 1.00 16.66 C ATOM 0 HA PRO A 54 6.695 2.159 -4.525 1.00 16.66 H new ATOM 0 HB2 PRO A 54 4.791 3.745 -5.465 1.00 16.66 H new ATOM 0 HB3 PRO A 54 4.451 2.026 -5.451 1.00 16.66 H new ATOM 0 HG2 PRO A 54 3.608 4.118 -3.429 1.00 16.66 H new ATOM 0 HG3 PRO A 54 2.601 2.961 -4.277 1.00 16.66 H new ATOM 0 HD2 PRO A 54 3.571 2.435 -1.764 1.00 16.66 H new ATOM 0 HD3 PRO A 54 3.311 1.149 -2.926 1.00 16.66 H new ATOM 832 N GLN A 55 6.074 4.346 -2.284 1.00 16.66 N ATOM 833 CA GLN A 55 6.629 5.524 -1.643 1.00 16.66 C ATOM 834 C GLN A 55 8.012 5.171 -1.126 1.00 16.66 C ATOM 835 O GLN A 55 8.936 5.983 -1.155 1.00 16.66 O ATOM 836 CB GLN A 55 5.734 5.973 -0.485 1.00 16.66 C ATOM 837 CG GLN A 55 6.242 7.307 0.065 1.00 16.66 C ATOM 838 CD GLN A 55 5.412 7.723 1.275 1.00 50.00 C ATOM 839 OE1 GLN A 55 4.282 8.189 1.124 1.00 50.00 O ATOM 840 NE2 GLN A 55 5.907 7.580 2.475 1.00 50.00 N ATOM 0 H GLN A 55 5.327 3.889 -1.761 1.00 16.66 H new ATOM 0 HA GLN A 55 6.690 6.344 -2.359 1.00 16.66 H new ATOM 0 HB2 GLN A 55 4.704 6.077 -0.827 1.00 16.66 H new ATOM 0 HB3 GLN A 55 5.734 5.219 0.302 1.00 16.66 H new ATOM 0 HG2 GLN A 55 7.291 7.218 0.347 1.00 16.66 H new ATOM 0 HG3 GLN A 55 6.184 8.074 -0.707 1.00 16.66 H new ATOM 0 HE21 GLN A 55 6.843 7.194 2.598 1.00 50.00 H new ATOM 0 HE22 GLN A 55 5.358 7.854 3.289 1.00 50.00 H new ATOM 849 N CYS A 56 8.138 3.926 -0.666 1.00 16.66 N ATOM 850 CA CYS A 56 9.403 3.428 -0.155 1.00 16.66 C ATOM 851 C CYS A 56 10.268 2.927 -1.310 1.00 16.66 C ATOM 852 O CYS A 56 11.496 2.996 -1.258 1.00 16.66 O ATOM 853 CB CYS A 56 9.171 2.274 0.835 1.00 16.66 C ATOM 854 SG CYS A 56 7.369 1.998 1.119 1.00 16.66 S ATOM 0 H CYS A 56 7.376 3.248 -0.639 1.00 16.66 H new ATOM 0 HA CYS A 56 9.909 4.244 0.360 1.00 16.66 H new ATOM 0 HB2 CYS A 56 9.626 1.362 0.449 1.00 16.66 H new ATOM 0 HB3 CYS A 56 9.662 2.498 1.782 1.00 16.66 H new ATOM 0 HG CYS A 56 7.184 0.809 1.612 1.00 16.66 H new