USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 164 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 CYS SG : rot 134:sc= 0.543 USER MOD Set 1.2: A 12 CYS SG : rot -65:sc= -1.11 USER MOD Set 1.3: A 16 ASN : amide:sc= -2.95! C(o=-3.6!,f=-8.4!) USER MOD Set 1.4: A 23 CYS SG : rot 8:sc= -0.296 USER MOD Set 1.5: A 26 CYS SG : rot -67:sc= -0.61 USER MOD Set 1.6: A 28 THR OG1 : rot 96:sc= 0.869 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0306 X(o=-0.031,f=-0.51) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 98 N TRP A 7 -3.387 -2.126 5.057 1.00 0.00 N ATOM 99 CA TRP A 7 -2.379 -3.038 5.587 1.00 0.00 C ATOM 100 C TRP A 7 -1.251 -2.269 6.265 1.00 0.00 C ATOM 101 O TRP A 7 -0.805 -1.236 5.765 1.00 0.00 O ATOM 102 CB TRP A 7 -1.814 -3.914 4.466 1.00 0.00 C ATOM 103 CG TRP A 7 -1.569 -3.163 3.192 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.511 -2.705 2.317 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.297 -2.785 2.653 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.902 -2.066 1.264 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.545 -2.101 1.447 1.00 0.00 C ATOM 108 CE3 TRP A 7 1.024 -2.957 3.071 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.482 -1.590 0.657 1.00 0.00 C ATOM 110 CZ3 TRP A 7 2.043 -2.451 2.286 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.767 -1.773 1.091 1.00 0.00 C ATOM 0 HA TRP A 7 -2.857 -3.675 6.331 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.878 -4.362 4.801 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.507 -4.732 4.270 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.578 -2.827 2.435 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.383 -1.635 0.474 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.246 -3.476 3.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.272 -1.068 -0.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.069 -2.580 2.599 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.585 -1.387 0.501 1.00 0.00 H new ATOM 122 N ASP A 8 -0.794 -2.778 7.403 1.00 0.00 N ATOM 123 CA ASP A 8 0.284 -2.138 8.149 1.00 0.00 C ATOM 124 C ASP A 8 1.643 -2.660 7.694 1.00 0.00 C ATOM 125 O ASP A 8 1.802 -3.848 7.415 1.00 0.00 O ATOM 126 CB ASP A 8 0.107 -2.379 9.649 1.00 0.00 C ATOM 127 CG ASP A 8 -1.350 -2.375 10.069 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.122 -3.201 9.537 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.717 -1.548 10.929 1.00 0.00 O ATOM 0 H ASP A 8 -1.153 -3.632 7.830 1.00 0.00 H new ATOM 0 HA ASP A 8 0.243 -1.066 7.954 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.556 -3.336 9.916 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.644 -1.609 10.203 1.00 0.00 H new ATOM 134 N CYS A 9 2.621 -1.763 7.621 1.00 0.00 N ATOM 135 CA CYS A 9 3.967 -2.132 7.199 1.00 0.00 C ATOM 136 C CYS A 9 4.737 -2.786 8.343 1.00 0.00 C ATOM 137 O CYS A 9 4.486 -2.502 9.514 1.00 0.00 O ATOM 138 CB CYS A 9 4.723 -0.898 6.700 1.00 0.00 C ATOM 139 SG CYS A 9 6.224 -1.283 5.744 1.00 0.00 S ATOM 0 H CYS A 9 2.506 -0.775 7.849 1.00 0.00 H new ATOM 0 HA CYS A 9 3.881 -2.852 6.385 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.054 -0.301 6.081 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.998 -0.283 7.557 1.00 0.00 H new ATOM 0 HG CYS A 9 6.249 -0.558 4.665 1.00 0.00 H new ATOM 144 N ASP A 10 5.672 -3.661 7.994 1.00 0.00 N ATOM 145 CA ASP A 10 6.479 -4.355 8.991 1.00 0.00 C ATOM 146 C ASP A 10 7.951 -3.980 8.854 1.00 0.00 C ATOM 147 O ASP A 10 8.830 -4.665 9.381 1.00 0.00 O ATOM 148 CB ASP A 10 6.310 -5.869 8.851 1.00 0.00 C ATOM 149 CG ASP A 10 6.577 -6.604 10.150 1.00 0.00 C ATOM 150 OD1 ASP A 10 7.745 -6.623 10.593 1.00 0.00 O ATOM 151 OD2 ASP A 10 5.618 -7.159 10.724 1.00 0.00 O ATOM 0 H ASP A 10 5.890 -3.907 7.029 1.00 0.00 H new ATOM 0 HA ASP A 10 6.135 -4.049 9.979 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.297 -6.089 8.514 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.989 -6.238 8.082 1.00 0.00 H new ATOM 156 N THR A 11 8.216 -2.888 8.143 1.00 0.00 N ATOM 157 CA THR A 11 9.581 -2.423 7.935 1.00 0.00 C ATOM 158 C THR A 11 9.728 -0.957 8.324 1.00 0.00 C ATOM 159 O THR A 11 10.643 -0.586 9.060 1.00 0.00 O ATOM 160 CB THR A 11 10.018 -2.601 6.469 1.00 0.00 C ATOM 161 OG1 THR A 11 10.364 -3.968 6.223 1.00 0.00 O ATOM 162 CG2 THR A 11 11.205 -1.706 6.146 1.00 0.00 C ATOM 0 H THR A 11 7.502 -2.309 7.701 1.00 0.00 H new ATOM 0 HA THR A 11 10.222 -3.031 8.573 1.00 0.00 H new ATOM 0 HB THR A 11 9.184 -2.317 5.827 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.639 -4.073 5.288 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.496 -1.849 5.105 1.00 0.00 H new ATOM 0 HG22 THR A 11 10.929 -0.664 6.306 1.00 0.00 H new ATOM 0 HG23 THR A 11 12.042 -1.963 6.795 1.00 0.00 H new ATOM 170 N CYS A 12 8.821 -0.124 7.823 1.00 0.00 N ATOM 171 CA CYS A 12 8.848 1.304 8.118 1.00 0.00 C ATOM 172 C CYS A 12 7.687 1.694 9.028 1.00 0.00 C ATOM 173 O CYS A 12 7.551 2.854 9.417 1.00 0.00 O ATOM 174 CB CYS A 12 8.789 2.114 6.821 1.00 0.00 C ATOM 175 SG CYS A 12 7.099 2.504 6.265 1.00 0.00 S ATOM 0 H CYS A 12 8.058 -0.414 7.211 1.00 0.00 H new ATOM 0 HA CYS A 12 9.781 1.526 8.635 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.338 3.045 6.961 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.300 1.558 6.035 1.00 0.00 H new ATOM 0 HG CYS A 12 6.477 1.403 5.963 1.00 0.00 H new ATOM 180 N LEU A 13 6.851 0.717 9.362 1.00 0.00 N ATOM 181 CA LEU A 13 5.701 0.957 10.227 1.00 0.00 C ATOM 182 C LEU A 13 4.798 2.039 9.645 1.00 0.00 C ATOM 183 O LEU A 13 4.981 3.226 9.915 1.00 0.00 O ATOM 184 CB LEU A 13 6.167 1.364 11.627 1.00 0.00 C ATOM 185 CG LEU A 13 7.426 0.668 12.144 1.00 0.00 C ATOM 186 CD1 LEU A 13 8.058 1.475 13.268 1.00 0.00 C ATOM 187 CD2 LEU A 13 7.102 -0.742 12.615 1.00 0.00 C ATOM 0 H LEU A 13 6.948 -0.248 9.047 1.00 0.00 H new ATOM 0 HA LEU A 13 5.130 0.031 10.295 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.343 2.440 11.631 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.355 1.171 12.329 1.00 0.00 H new ATOM 0 HG LEU A 13 8.142 0.600 11.325 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.953 0.964 13.624 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.327 2.464 12.899 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.347 1.575 14.088 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.010 -1.222 12.979 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.368 -0.697 13.419 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.695 -1.319 11.784 1.00 0.00 H new ATOM 199 N VAL A 14 3.821 1.621 8.846 1.00 0.00 N ATOM 200 CA VAL A 14 2.887 2.554 8.228 1.00 0.00 C ATOM 201 C VAL A 14 1.750 1.814 7.533 1.00 0.00 C ATOM 202 O VAL A 14 1.974 0.824 6.838 1.00 0.00 O ATOM 203 CB VAL A 14 3.595 3.461 7.203 1.00 0.00 C ATOM 204 CG1 VAL A 14 3.014 3.253 5.814 1.00 0.00 C ATOM 205 CG2 VAL A 14 3.489 4.920 7.621 1.00 0.00 C ATOM 0 H VAL A 14 3.656 0.642 8.612 1.00 0.00 H new ATOM 0 HA VAL A 14 2.480 3.171 9.029 1.00 0.00 H new ATOM 0 HB VAL A 14 4.650 3.191 7.173 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.527 3.902 5.104 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.147 2.213 5.516 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.951 3.495 5.824 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.994 5.547 6.886 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.439 5.206 7.681 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.958 5.054 8.596 1.00 0.00 H new ATOM 215 N GLN A 15 0.528 2.301 7.727 1.00 0.00 N ATOM 216 CA GLN A 15 -0.645 1.685 7.119 1.00 0.00 C ATOM 217 C GLN A 15 -0.866 2.212 5.705 1.00 0.00 C ATOM 218 O GLN A 15 -0.589 3.376 5.416 1.00 0.00 O ATOM 219 CB GLN A 15 -1.885 1.948 7.974 1.00 0.00 C ATOM 220 CG GLN A 15 -1.820 1.312 9.353 1.00 0.00 C ATOM 221 CD GLN A 15 -2.744 1.984 10.349 1.00 0.00 C ATOM 222 OE1 GLN A 15 -2.800 3.212 10.433 1.00 0.00 O ATOM 223 NE2 GLN A 15 -3.477 1.182 11.113 1.00 0.00 N ATOM 0 H GLN A 15 0.325 3.120 8.300 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.472 0.610 7.063 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.018 3.024 8.085 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.764 1.571 7.450 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.082 0.257 9.275 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.796 1.360 9.723 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.400 0.170 11.011 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.117 1.578 11.802 1.00 0.00 H new ATOM 232 N ASN A 16 -1.365 1.348 4.827 1.00 0.00 N ATOM 233 CA ASN A 16 -1.622 1.726 3.443 1.00 0.00 C ATOM 234 C ASN A 16 -2.920 1.103 2.940 1.00 0.00 C ATOM 235 O ASN A 16 -3.292 0.001 3.347 1.00 0.00 O ATOM 236 CB ASN A 16 -0.457 1.295 2.549 1.00 0.00 C ATOM 237 CG ASN A 16 0.871 1.315 3.281 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.794 2.034 2.897 1.00 0.00 O ATOM 239 ND2 ASN A 16 0.974 0.524 4.343 1.00 0.00 N ATOM 0 H ASN A 16 -1.599 0.381 5.050 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.721 2.811 3.402 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.645 0.290 2.171 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.402 1.956 1.684 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.843 0.496 4.876 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.184 -0.055 4.626 1.00 0.00 H new ATOM 246 N LYS A 17 -3.608 1.814 2.054 1.00 0.00 N ATOM 247 CA LYS A 17 -4.864 1.332 1.493 1.00 0.00 C ATOM 248 C LYS A 17 -4.666 -0.001 0.781 1.00 0.00 C ATOM 249 O LYS A 17 -3.634 -0.253 0.158 1.00 0.00 O ATOM 250 CB LYS A 17 -5.441 2.362 0.519 1.00 0.00 C ATOM 251 CG LYS A 17 -4.839 2.285 -0.873 1.00 0.00 C ATOM 252 CD LYS A 17 -5.632 3.114 -1.870 1.00 0.00 C ATOM 253 CE LYS A 17 -5.573 4.596 -1.535 1.00 0.00 C ATOM 254 NZ LYS A 17 -6.393 5.410 -2.474 1.00 0.00 N ATOM 0 H LYS A 17 -3.316 2.728 1.708 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.566 1.185 2.314 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.519 2.219 0.448 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.278 3.362 0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.808 2.637 -0.844 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.812 1.246 -1.202 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.240 2.951 -2.874 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.670 2.782 -1.876 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.926 4.752 -0.516 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.538 4.935 -1.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.326 6.414 -2.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.041 5.281 -3.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.386 5.104 -2.423 1.00 0.00 H new ATOM 268 N PRO A 18 -5.676 -0.879 0.871 1.00 0.00 N ATOM 269 CA PRO A 18 -5.636 -2.201 0.240 1.00 0.00 C ATOM 270 C PRO A 18 -5.714 -2.120 -1.281 1.00 0.00 C ATOM 271 O PRO A 18 -5.517 -3.116 -1.975 1.00 0.00 O ATOM 272 CB PRO A 18 -6.877 -2.900 0.802 1.00 0.00 C ATOM 273 CG PRO A 18 -7.806 -1.793 1.160 1.00 0.00 C ATOM 274 CD PRO A 18 -6.937 -0.647 1.597 1.00 0.00 C ATOM 0 HA PRO A 18 -4.703 -2.724 0.450 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.323 -3.568 0.065 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.629 -3.506 1.673 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.424 -1.511 0.307 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.484 -2.095 1.958 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.379 0.315 1.337 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.785 -0.647 2.676 1.00 0.00 H new ATOM 282 N GLU A 19 -6.002 -0.927 -1.792 1.00 0.00 N ATOM 283 CA GLU A 19 -6.106 -0.717 -3.231 1.00 0.00 C ATOM 284 C GLU A 19 -4.743 -0.390 -3.833 1.00 0.00 C ATOM 285 O GLU A 19 -4.594 -0.310 -5.052 1.00 0.00 O ATOM 286 CB GLU A 19 -7.094 0.412 -3.534 1.00 0.00 C ATOM 287 CG GLU A 19 -8.300 0.430 -2.609 1.00 0.00 C ATOM 288 CD GLU A 19 -9.072 -0.876 -2.633 1.00 0.00 C ATOM 289 OE1 GLU A 19 -8.817 -1.701 -3.533 1.00 0.00 O ATOM 290 OE2 GLU A 19 -9.933 -1.069 -1.749 1.00 0.00 O ATOM 0 H GLU A 19 -6.167 -0.091 -1.231 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.471 -1.640 -3.682 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.575 1.368 -3.459 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.438 0.316 -4.564 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.969 0.634 -1.591 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.963 1.245 -2.898 1.00 0.00 H new ATOM 297 N ALA A 20 -3.751 -0.201 -2.968 1.00 0.00 N ATOM 298 CA ALA A 20 -2.399 0.116 -3.414 1.00 0.00 C ATOM 299 C ALA A 20 -1.606 -1.153 -3.707 1.00 0.00 C ATOM 300 O ALA A 20 -2.065 -2.261 -3.427 1.00 0.00 O ATOM 301 CB ALA A 20 -1.683 0.958 -2.369 1.00 0.00 C ATOM 0 H ALA A 20 -3.858 -0.262 -1.955 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.473 0.689 -4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.675 1.187 -2.715 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.232 1.886 -2.211 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.628 0.405 -1.431 1.00 0.00 H new ATOM 307 N ILE A 21 -0.417 -0.983 -4.274 1.00 0.00 N ATOM 308 CA ILE A 21 0.439 -2.116 -4.605 1.00 0.00 C ATOM 309 C ILE A 21 1.701 -2.120 -3.749 1.00 0.00 C ATOM 310 O ILE A 21 2.353 -3.152 -3.590 1.00 0.00 O ATOM 311 CB ILE A 21 0.842 -2.102 -6.092 1.00 0.00 C ATOM 312 CG1 ILE A 21 -0.403 -2.176 -6.980 1.00 0.00 C ATOM 313 CG2 ILE A 21 1.785 -3.256 -6.396 1.00 0.00 C ATOM 314 CD1 ILE A 21 -1.103 -0.846 -7.151 1.00 0.00 C ATOM 0 H ILE A 21 -0.024 -0.073 -4.514 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.139 -3.018 -4.402 1.00 0.00 H new ATOM 0 HB ILE A 21 1.362 -1.168 -6.304 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.118 -2.556 -7.961 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.103 -2.893 -6.552 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.061 -3.233 -7.450 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.682 -3.163 -5.784 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.289 -4.200 -6.172 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.976 -0.974 -7.792 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.419 -0.473 -6.177 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.419 -0.131 -7.608 1.00 0.00 H new ATOM 326 N LYS A 22 2.039 -0.960 -3.197 1.00 0.00 N ATOM 327 CA LYS A 22 3.221 -0.828 -2.354 1.00 0.00 C ATOM 328 C LYS A 22 2.981 0.180 -1.234 1.00 0.00 C ATOM 329 O LYS A 22 1.919 0.799 -1.160 1.00 0.00 O ATOM 330 CB LYS A 22 4.426 -0.397 -3.193 1.00 0.00 C ATOM 331 CG LYS A 22 4.138 0.776 -4.114 1.00 0.00 C ATOM 332 CD LYS A 22 4.309 2.104 -3.397 1.00 0.00 C ATOM 333 CE LYS A 22 4.107 3.278 -4.341 1.00 0.00 C ATOM 334 NZ LYS A 22 4.764 4.515 -3.837 1.00 0.00 N ATOM 0 H LYS A 22 1.510 -0.096 -3.319 1.00 0.00 H new ATOM 0 HA LYS A 22 3.427 -1.800 -1.906 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.246 -0.131 -2.526 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.763 -1.244 -3.791 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.807 0.737 -4.974 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.121 0.697 -4.498 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.595 2.170 -2.576 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.306 2.156 -2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.509 3.028 -5.323 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.040 3.460 -4.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.603 5.292 -4.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.363 4.769 -2.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.786 4.350 -3.738 1.00 0.00 H new ATOM 348 N CYS A 23 3.974 0.340 -0.366 1.00 0.00 N ATOM 349 CA CYS A 23 3.872 1.273 0.749 1.00 0.00 C ATOM 350 C CYS A 23 3.939 2.716 0.259 1.00 0.00 C ATOM 351 O CYS A 23 4.521 3.002 -0.788 1.00 0.00 O ATOM 352 CB CYS A 23 4.989 1.015 1.761 1.00 0.00 C ATOM 353 SG CYS A 23 4.553 1.446 3.477 1.00 0.00 S ATOM 0 H CYS A 23 4.859 -0.165 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 23 2.908 1.117 1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.264 -0.039 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.870 1.586 1.467 1.00 0.00 H new ATOM 0 HG CYS A 23 3.287 1.735 3.544 1.00 0.00 H new ATOM 358 N VAL A 24 3.339 3.624 1.023 1.00 0.00 N ATOM 359 CA VAL A 24 3.331 5.038 0.667 1.00 0.00 C ATOM 360 C VAL A 24 4.345 5.819 1.496 1.00 0.00 C ATOM 361 O VAL A 24 4.297 7.047 1.558 1.00 0.00 O ATOM 362 CB VAL A 24 1.936 5.659 0.865 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.556 5.661 2.338 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.895 7.068 0.293 1.00 0.00 C ATOM 0 H VAL A 24 2.852 3.405 1.892 1.00 0.00 H new ATOM 0 HA VAL A 24 3.602 5.100 -0.387 1.00 0.00 H new ATOM 0 HB VAL A 24 1.207 5.052 0.328 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.567 6.104 2.458 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.543 4.637 2.712 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.285 6.244 2.901 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.902 7.492 0.441 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.634 7.688 0.800 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.120 7.035 -0.773 1.00 0.00 H new ATOM 374 N ALA A 25 5.263 5.097 2.131 1.00 0.00 N ATOM 375 CA ALA A 25 6.290 5.721 2.955 1.00 0.00 C ATOM 376 C ALA A 25 7.673 5.179 2.613 1.00 0.00 C ATOM 377 O ALA A 25 8.626 5.940 2.443 1.00 0.00 O ATOM 378 CB ALA A 25 5.987 5.506 4.431 1.00 0.00 C ATOM 0 H ALA A 25 5.316 4.079 2.090 1.00 0.00 H new ATOM 0 HA ALA A 25 6.286 6.791 2.747 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.763 5.978 5.034 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.021 5.949 4.672 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.960 4.438 4.645 1.00 0.00 H new ATOM 384 N CYS A 26 7.778 3.858 2.513 1.00 0.00 N ATOM 385 CA CYS A 26 9.045 3.212 2.193 1.00 0.00 C ATOM 386 C CYS A 26 9.004 2.597 0.798 1.00 0.00 C ATOM 387 O CYS A 26 10.028 2.165 0.270 1.00 0.00 O ATOM 388 CB CYS A 26 9.367 2.134 3.230 1.00 0.00 C ATOM 389 SG CYS A 26 8.365 0.622 3.066 1.00 0.00 S ATOM 0 H CYS A 26 6.999 3.213 2.649 1.00 0.00 H new ATOM 0 HA CYS A 26 9.827 3.971 2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.421 1.869 3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.219 2.549 4.227 1.00 0.00 H new ATOM 0 HG CYS A 26 7.126 0.890 3.353 1.00 0.00 H new ATOM 394 N GLU A 27 7.813 2.560 0.207 1.00 0.00 N ATOM 395 CA GLU A 27 7.639 1.998 -1.126 1.00 0.00 C ATOM 396 C GLU A 27 7.923 0.498 -1.126 1.00 0.00 C ATOM 397 O GLU A 27 8.614 -0.015 -2.006 1.00 0.00 O ATOM 398 CB GLU A 27 8.559 2.702 -2.126 1.00 0.00 C ATOM 399 CG GLU A 27 8.710 4.192 -1.869 1.00 0.00 C ATOM 400 CD GLU A 27 9.801 4.821 -2.712 1.00 0.00 C ATOM 401 OE1 GLU A 27 10.579 4.069 -3.336 1.00 0.00 O ATOM 402 OE2 GLU A 27 9.879 6.067 -2.747 1.00 0.00 O ATOM 0 H GLU A 27 6.955 2.913 0.631 1.00 0.00 H new ATOM 0 HA GLU A 27 6.603 2.154 -1.425 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.543 2.235 -2.093 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.169 2.553 -3.133 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.763 4.690 -2.076 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.932 4.354 -0.814 1.00 0.00 H new ATOM 409 N THR A 28 7.385 -0.200 -0.131 1.00 0.00 N ATOM 410 CA THR A 28 7.581 -1.639 -0.012 1.00 0.00 C ATOM 411 C THR A 28 6.565 -2.403 -0.853 1.00 0.00 C ATOM 412 O THR A 28 5.409 -2.003 -0.989 1.00 0.00 O ATOM 413 CB THR A 28 7.471 -2.102 1.453 1.00 0.00 C ATOM 414 OG1 THR A 28 8.778 -2.313 1.999 1.00 0.00 O ATOM 415 CG2 THR A 28 6.661 -3.385 1.555 1.00 0.00 C ATOM 0 H THR A 28 6.809 0.209 0.605 1.00 0.00 H new ATOM 0 HA THR A 28 8.585 -1.853 -0.378 1.00 0.00 H new ATOM 0 HB THR A 28 6.962 -1.323 2.020 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.064 -1.510 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.597 -3.693 2.599 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.658 -3.214 1.165 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.147 -4.169 0.975 1.00 0.00 H new ATOM 423 N PRO A 29 7.003 -3.532 -1.431 1.00 0.00 N ATOM 424 CA PRO A 29 6.146 -4.377 -2.268 1.00 0.00 C ATOM 425 C PRO A 29 5.070 -5.093 -1.458 1.00 0.00 C ATOM 426 O PRO A 29 5.368 -5.984 -0.661 1.00 0.00 O ATOM 427 CB PRO A 29 7.125 -5.388 -2.870 1.00 0.00 C ATOM 428 CG PRO A 29 8.252 -5.449 -1.898 1.00 0.00 C ATOM 429 CD PRO A 29 8.369 -4.069 -1.312 1.00 0.00 C ATOM 0 HA PRO A 29 5.601 -3.796 -3.012 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.658 -6.365 -2.996 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.468 -5.069 -3.854 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.057 -6.188 -1.121 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.178 -5.743 -2.392 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.700 -4.100 -0.274 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.089 -3.460 -1.858 1.00 0.00 H new