USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=8 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 125:sc= 0.228 USER MOD Set 1.2: A 12 CYS SG : rot -70:sc= -2.75 USER MOD Set 1.3: A 16 ASN : amide:sc= -2.74! C(o=-4.5!,f=-12!) USER MOD Set 1.4: A 23 CYS SG : rot 4:sc= 1.22 USER MOD Set 1.5: A 26 CYS SG : rot -70:sc= -0.93 USER MOD Set 1.6: A 28 THR OG1 : rot 96:sc= 0.469 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0467 X(o=-0.047,f=-0.057) USER MOD Single : A 17 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0403) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc= -0.0664 (180deg=-0.303) USER MOD ----------------------------------------------------------------- ATOM 98 N TRP A 7 -3.424 -2.115 5.126 1.00 0.00 N ATOM 99 CA TRP A 7 -2.408 -3.014 5.660 1.00 0.00 C ATOM 100 C TRP A 7 -1.272 -2.229 6.305 1.00 0.00 C ATOM 101 O TRP A 7 -0.817 -1.220 5.764 1.00 0.00 O ATOM 102 CB TRP A 7 -1.858 -3.913 4.551 1.00 0.00 C ATOM 103 CG TRP A 7 -1.612 -3.185 3.264 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.554 -2.730 2.386 1.00 0.00 C ATOM 105 CD2 TRP A 7 -0.341 -2.831 2.710 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.944 -2.114 1.320 1.00 0.00 N ATOM 107 CE2 TRP A 7 -0.587 -2.162 1.495 1.00 0.00 C ATOM 108 CE3 TRP A 7 0.983 -3.011 3.123 1.00 0.00 C ATOM 109 CZ2 TRP A 7 0.441 -1.675 0.692 1.00 0.00 C ATOM 110 CZ3 TRP A 7 2.002 -2.528 2.324 1.00 0.00 C ATOM 111 CH2 TRP A 7 1.727 -1.866 1.120 1.00 0.00 C ATOM 0 HA TRP A 7 -2.875 -3.636 6.424 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -0.925 -4.365 4.889 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.560 -4.727 4.371 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.621 -2.838 2.511 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.424 -1.690 0.527 1.00 0.00 H new ATOM 0 HE3 TRP A 7 1.205 -3.519 4.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.231 -1.164 -0.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.028 -2.663 2.633 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.545 -1.499 0.518 1.00 0.00 H new ATOM 122 N ASP A 8 -0.816 -2.697 7.461 1.00 0.00 N ATOM 123 CA ASP A 8 0.270 -2.038 8.178 1.00 0.00 C ATOM 124 C ASP A 8 1.619 -2.642 7.799 1.00 0.00 C ATOM 125 O ASP A 8 1.780 -3.864 7.779 1.00 0.00 O ATOM 126 CB ASP A 8 0.054 -2.150 9.688 1.00 0.00 C ATOM 127 CG ASP A 8 -1.401 -1.982 10.078 1.00 0.00 C ATOM 128 OD1 ASP A 8 -2.250 -2.719 9.536 1.00 0.00 O ATOM 129 OD2 ASP A 8 -1.692 -1.112 10.927 1.00 0.00 O ATOM 0 H ASP A 8 -1.181 -3.530 7.922 1.00 0.00 H new ATOM 0 HA ASP A 8 0.272 -0.985 7.895 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.410 -3.121 10.032 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.653 -1.393 10.195 1.00 0.00 H new ATOM 134 N CYS A 9 2.583 -1.781 7.497 1.00 0.00 N ATOM 135 CA CYS A 9 3.918 -2.229 7.116 1.00 0.00 C ATOM 136 C CYS A 9 4.577 -3.003 8.254 1.00 0.00 C ATOM 137 O CYS A 9 4.021 -3.113 9.347 1.00 0.00 O ATOM 138 CB CYS A 9 4.788 -1.032 6.728 1.00 0.00 C ATOM 139 SG CYS A 9 6.131 -1.436 5.564 1.00 0.00 S ATOM 0 H CYS A 9 2.466 -0.768 7.508 1.00 0.00 H new ATOM 0 HA CYS A 9 3.821 -2.893 6.257 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.154 -0.265 6.283 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.221 -0.603 7.632 1.00 0.00 H new ATOM 0 HG CYS A 9 6.049 -0.664 4.522 1.00 0.00 H new ATOM 144 N ASP A 10 5.762 -3.539 7.988 1.00 0.00 N ATOM 145 CA ASP A 10 6.499 -4.302 8.989 1.00 0.00 C ATOM 146 C ASP A 10 7.983 -3.951 8.958 1.00 0.00 C ATOM 147 O ASP A 10 8.800 -4.598 9.614 1.00 0.00 O ATOM 148 CB ASP A 10 6.312 -5.802 8.756 1.00 0.00 C ATOM 149 CG ASP A 10 4.974 -6.304 9.262 1.00 0.00 C ATOM 150 OD1 ASP A 10 3.971 -5.574 9.113 1.00 0.00 O ATOM 151 OD2 ASP A 10 4.929 -7.428 9.806 1.00 0.00 O ATOM 0 H ASP A 10 6.234 -3.460 7.087 1.00 0.00 H new ATOM 0 HA ASP A 10 6.104 -4.042 9.971 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.397 -6.015 7.690 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.113 -6.347 9.255 1.00 0.00 H new ATOM 156 N THR A 11 8.327 -2.922 8.189 1.00 0.00 N ATOM 157 CA THR A 11 9.712 -2.486 8.070 1.00 0.00 C ATOM 158 C THR A 11 9.847 -0.997 8.366 1.00 0.00 C ATOM 159 O THR A 11 10.828 -0.559 8.969 1.00 0.00 O ATOM 160 CB THR A 11 10.272 -2.771 6.663 1.00 0.00 C ATOM 161 OG1 THR A 11 11.350 -3.710 6.746 1.00 0.00 O ATOM 162 CG2 THR A 11 10.758 -1.489 6.004 1.00 0.00 C ATOM 0 H THR A 11 7.664 -2.375 7.639 1.00 0.00 H new ATOM 0 HA THR A 11 10.286 -3.053 8.803 1.00 0.00 H new ATOM 0 HB THR A 11 9.471 -3.191 6.055 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.699 -3.887 5.848 1.00 0.00 H new ATOM 0 HG21 THR A 11 11.149 -1.715 5.012 1.00 0.00 H new ATOM 0 HG22 THR A 11 9.928 -0.788 5.916 1.00 0.00 H new ATOM 0 HG23 THR A 11 11.546 -1.044 6.611 1.00 0.00 H new ATOM 170 N CYS A 12 8.857 -0.221 7.938 1.00 0.00 N ATOM 171 CA CYS A 12 8.864 1.220 8.158 1.00 0.00 C ATOM 172 C CYS A 12 7.728 1.635 9.087 1.00 0.00 C ATOM 173 O CYS A 12 7.636 2.793 9.496 1.00 0.00 O ATOM 174 CB CYS A 12 8.743 1.961 6.824 1.00 0.00 C ATOM 175 SG CYS A 12 7.027 2.308 6.319 1.00 0.00 S ATOM 0 H CYS A 12 8.039 -0.567 7.436 1.00 0.00 H new ATOM 0 HA CYS A 12 9.810 1.485 8.630 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.288 2.903 6.893 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.227 1.369 6.047 1.00 0.00 H new ATOM 0 HG CYS A 12 6.438 1.197 5.990 1.00 0.00 H new ATOM 180 N LEU A 13 6.864 0.682 9.417 1.00 0.00 N ATOM 181 CA LEU A 13 5.732 0.947 10.299 1.00 0.00 C ATOM 182 C LEU A 13 4.829 2.030 9.717 1.00 0.00 C ATOM 183 O LEU A 13 4.809 3.163 10.200 1.00 0.00 O ATOM 184 CB LEU A 13 6.227 1.370 11.683 1.00 0.00 C ATOM 185 CG LEU A 13 6.534 0.236 12.662 1.00 0.00 C ATOM 186 CD1 LEU A 13 7.964 -0.249 12.486 1.00 0.00 C ATOM 187 CD2 LEU A 13 6.295 0.689 14.095 1.00 0.00 C ATOM 0 H LEU A 13 6.925 -0.281 9.087 1.00 0.00 H new ATOM 0 HA LEU A 13 5.153 0.028 10.392 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.129 1.968 11.557 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.475 2.018 12.133 1.00 0.00 H new ATOM 0 HG LEU A 13 5.862 -0.595 12.448 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.164 -1.056 13.191 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.102 -0.614 11.468 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.653 0.575 12.672 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.518 -0.131 14.778 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.942 1.536 14.321 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.253 0.986 14.214 1.00 0.00 H new ATOM 199 N VAL A 14 4.082 1.675 8.677 1.00 0.00 N ATOM 200 CA VAL A 14 3.175 2.614 8.030 1.00 0.00 C ATOM 201 C VAL A 14 1.984 1.891 7.410 1.00 0.00 C ATOM 202 O VAL A 14 2.147 0.876 6.734 1.00 0.00 O ATOM 203 CB VAL A 14 3.894 3.427 6.938 1.00 0.00 C ATOM 204 CG1 VAL A 14 2.889 4.209 6.105 1.00 0.00 C ATOM 205 CG2 VAL A 14 4.923 4.360 7.559 1.00 0.00 C ATOM 0 H VAL A 14 4.087 0.742 8.264 1.00 0.00 H new ATOM 0 HA VAL A 14 2.820 3.294 8.804 1.00 0.00 H new ATOM 0 HB VAL A 14 4.416 2.734 6.278 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.416 4.777 5.338 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.193 3.517 5.630 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.337 4.893 6.749 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.422 4.927 6.773 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.425 5.048 8.242 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.661 3.775 8.108 1.00 0.00 H new ATOM 215 N GLN A 15 0.788 2.422 7.644 1.00 0.00 N ATOM 216 CA GLN A 15 -0.429 1.826 7.108 1.00 0.00 C ATOM 217 C GLN A 15 -0.699 2.320 5.690 1.00 0.00 C ATOM 218 O GLN A 15 -0.375 3.456 5.346 1.00 0.00 O ATOM 219 CB GLN A 15 -1.622 2.153 8.009 1.00 0.00 C ATOM 220 CG GLN A 15 -1.785 1.190 9.174 1.00 0.00 C ATOM 221 CD GLN A 15 -3.105 1.369 9.899 1.00 0.00 C ATOM 222 OE1 GLN A 15 -4.175 1.230 9.306 1.00 0.00 O ATOM 223 NE2 GLN A 15 -3.036 1.679 11.188 1.00 0.00 N ATOM 0 H GLN A 15 0.636 3.263 8.201 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.290 0.745 7.077 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.507 3.165 8.398 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.533 2.144 7.410 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.712 0.166 8.807 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.966 1.335 9.878 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.127 1.784 11.639 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.892 1.812 11.727 1.00 0.00 H new ATOM 232 N ASN A 16 -1.292 1.458 4.871 1.00 0.00 N ATOM 233 CA ASN A 16 -1.603 1.806 3.490 1.00 0.00 C ATOM 234 C ASN A 16 -2.924 1.178 3.055 1.00 0.00 C ATOM 235 O ASN A 16 -3.370 0.182 3.627 1.00 0.00 O ATOM 236 CB ASN A 16 -0.478 1.350 2.560 1.00 0.00 C ATOM 237 CG ASN A 16 0.875 1.350 3.246 1.00 0.00 C ATOM 238 OD1 ASN A 16 1.788 2.071 2.840 1.00 0.00 O ATOM 239 ND2 ASN A 16 1.009 0.543 4.291 1.00 0.00 N ATOM 0 H ASN A 16 -1.567 0.513 5.140 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.698 2.890 3.428 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.697 0.347 2.194 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.441 2.006 1.690 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.896 0.502 4.793 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.225 -0.036 4.592 1.00 0.00 H new ATOM 246 N LYS A 17 -3.546 1.764 2.039 1.00 0.00 N ATOM 247 CA LYS A 17 -4.815 1.263 1.524 1.00 0.00 C ATOM 248 C LYS A 17 -4.619 -0.060 0.790 1.00 0.00 C ATOM 249 O LYS A 17 -3.588 -0.302 0.162 1.00 0.00 O ATOM 250 CB LYS A 17 -5.450 2.290 0.584 1.00 0.00 C ATOM 251 CG LYS A 17 -4.827 2.314 -0.802 1.00 0.00 C ATOM 252 CD LYS A 17 -5.662 3.131 -1.773 1.00 0.00 C ATOM 253 CE LYS A 17 -5.501 4.623 -1.529 1.00 0.00 C ATOM 254 NZ LYS A 17 -4.189 5.128 -2.021 1.00 0.00 N ATOM 0 H LYS A 17 -3.191 2.588 1.554 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.481 1.095 2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.515 2.075 0.491 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.362 3.281 1.030 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.822 2.732 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.727 1.295 -1.175 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.368 2.895 -2.796 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.712 2.856 -1.672 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.307 5.161 -2.027 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.592 4.828 -0.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.172 6.166 -1.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.424 4.735 -1.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.054 4.836 -3.010 1.00 0.00 H new ATOM 268 N PRO A 18 -5.631 -0.937 0.869 1.00 0.00 N ATOM 269 CA PRO A 18 -5.595 -2.249 0.217 1.00 0.00 C ATOM 270 C PRO A 18 -5.674 -2.144 -1.302 1.00 0.00 C ATOM 271 O PRO A 18 -5.471 -3.128 -2.012 1.00 0.00 O ATOM 272 CB PRO A 18 -6.835 -2.955 0.770 1.00 0.00 C ATOM 273 CG PRO A 18 -7.762 -1.851 1.147 1.00 0.00 C ATOM 274 CD PRO A 18 -6.890 -0.714 1.600 1.00 0.00 C ATOM 0 HA PRO A 18 -4.663 -2.778 0.417 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.283 -3.611 0.024 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.587 -3.575 1.631 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.381 -1.555 0.300 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.439 -2.164 1.942 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.331 0.252 1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.736 -0.731 2.679 1.00 0.00 H new ATOM 282 N GLU A 19 -5.970 -0.944 -1.793 1.00 0.00 N ATOM 283 CA GLU A 19 -6.077 -0.712 -3.229 1.00 0.00 C ATOM 284 C GLU A 19 -4.715 -0.375 -3.828 1.00 0.00 C ATOM 285 O GLU A 19 -4.570 -0.269 -5.046 1.00 0.00 O ATOM 286 CB GLU A 19 -7.067 0.419 -3.513 1.00 0.00 C ATOM 287 CG GLU A 19 -6.755 1.197 -4.780 1.00 0.00 C ATOM 288 CD GLU A 19 -7.812 2.234 -5.102 1.00 0.00 C ATOM 289 OE1 GLU A 19 -7.843 3.283 -4.425 1.00 0.00 O ATOM 290 OE2 GLU A 19 -8.609 1.999 -6.035 1.00 0.00 O ATOM 0 H GLU A 19 -6.140 -0.119 -1.218 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.442 -1.628 -3.694 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.071 0.001 -3.591 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.073 1.106 -2.667 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.789 1.690 -4.671 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.666 0.503 -5.616 1.00 0.00 H new ATOM 297 N ALA A 20 -3.721 -0.205 -2.964 1.00 0.00 N ATOM 298 CA ALA A 20 -2.370 0.120 -3.406 1.00 0.00 C ATOM 299 C ALA A 20 -1.564 -1.145 -3.684 1.00 0.00 C ATOM 300 O ALA A 20 -1.964 -2.244 -3.297 1.00 0.00 O ATOM 301 CB ALA A 20 -1.666 0.980 -2.366 1.00 0.00 C ATOM 0 H ALA A 20 -3.825 -0.287 -1.953 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.444 0.683 -4.336 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.659 1.215 -2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.224 1.905 -2.220 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.610 0.437 -1.422 1.00 0.00 H new ATOM 307 N ILE A 21 -0.430 -0.982 -4.356 1.00 0.00 N ATOM 308 CA ILE A 21 0.432 -2.111 -4.685 1.00 0.00 C ATOM 309 C ILE A 21 1.670 -2.134 -3.797 1.00 0.00 C ATOM 310 O ILE A 21 2.272 -3.185 -3.579 1.00 0.00 O ATOM 311 CB ILE A 21 0.871 -2.071 -6.161 1.00 0.00 C ATOM 312 CG1 ILE A 21 0.936 -3.489 -6.734 1.00 0.00 C ATOM 313 CG2 ILE A 21 2.220 -1.380 -6.293 1.00 0.00 C ATOM 314 CD1 ILE A 21 2.339 -4.050 -6.802 1.00 0.00 C ATOM 0 H ILE A 21 -0.086 -0.079 -4.684 1.00 0.00 H new ATOM 0 HA ILE A 21 -0.151 -3.016 -4.512 1.00 0.00 H new ATOM 0 HB ILE A 21 0.135 -1.502 -6.729 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.319 -4.148 -6.123 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.505 -3.488 -7.735 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.517 -1.359 -7.342 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.144 -0.360 -5.917 1.00 0.00 H new ATOM 0 HG23 ILE A 21 2.966 -1.925 -5.715 1.00 0.00 H new ATOM 0 HD11 ILE A 21 2.308 -5.057 -7.218 1.00 0.00 H new ATOM 0 HD12 ILE A 21 2.955 -3.414 -7.437 1.00 0.00 H new ATOM 0 HD13 ILE A 21 2.766 -4.084 -5.800 1.00 0.00 H new ATOM 326 N LYS A 22 2.046 -0.968 -3.284 1.00 0.00 N ATOM 327 CA LYS A 22 3.212 -0.852 -2.416 1.00 0.00 C ATOM 328 C LYS A 22 2.963 0.161 -1.303 1.00 0.00 C ATOM 329 O LYS A 22 1.937 0.840 -1.285 1.00 0.00 O ATOM 330 CB LYS A 22 4.440 -0.440 -3.230 1.00 0.00 C ATOM 331 CG LYS A 22 4.189 0.735 -4.159 1.00 0.00 C ATOM 332 CD LYS A 22 4.366 2.063 -3.440 1.00 0.00 C ATOM 333 CE LYS A 22 4.188 3.238 -4.388 1.00 0.00 C ATOM 334 NZ LYS A 22 2.887 3.176 -5.111 1.00 0.00 N ATOM 0 H LYS A 22 1.559 -0.088 -3.455 1.00 0.00 H new ATOM 0 HA LYS A 22 3.395 -1.826 -1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.250 -0.185 -2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.777 -1.293 -3.819 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.875 0.684 -5.005 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.179 0.671 -4.563 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.643 2.137 -2.627 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.358 2.105 -2.989 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.247 4.170 -3.826 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.004 3.249 -5.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.711 4.083 -5.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.919 2.414 -5.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.122 2.987 -4.433 1.00 0.00 H new ATOM 348 N CYS A 23 3.910 0.258 -0.376 1.00 0.00 N ATOM 349 CA CYS A 23 3.795 1.189 0.741 1.00 0.00 C ATOM 350 C CYS A 23 3.857 2.634 0.254 1.00 0.00 C ATOM 351 O CYS A 23 4.469 2.928 -0.774 1.00 0.00 O ATOM 352 CB CYS A 23 4.907 0.935 1.760 1.00 0.00 C ATOM 353 SG CYS A 23 4.487 1.438 3.460 1.00 0.00 S ATOM 0 H CYS A 23 4.766 -0.297 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 23 2.829 1.026 1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.152 -0.127 1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.803 1.470 1.445 1.00 0.00 H new ATOM 0 HG CYS A 23 3.254 1.847 3.499 1.00 0.00 H new ATOM 358 N VAL A 24 3.220 3.531 0.998 1.00 0.00 N ATOM 359 CA VAL A 24 3.203 4.946 0.643 1.00 0.00 C ATOM 360 C VAL A 24 4.190 5.737 1.494 1.00 0.00 C ATOM 361 O VAL A 24 4.119 6.964 1.565 1.00 0.00 O ATOM 362 CB VAL A 24 1.797 5.550 0.812 1.00 0.00 C ATOM 363 CG1 VAL A 24 1.425 5.638 2.284 1.00 0.00 C ATOM 364 CG2 VAL A 24 1.723 6.919 0.152 1.00 0.00 C ATOM 0 H VAL A 24 2.708 3.304 1.851 1.00 0.00 H new ATOM 0 HA VAL A 24 3.495 5.013 -0.405 1.00 0.00 H new ATOM 0 HB VAL A 24 1.078 4.895 0.320 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.428 6.067 2.382 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.435 4.640 2.722 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.145 6.270 2.804 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.722 7.331 0.281 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.452 7.585 0.613 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.941 6.822 -0.912 1.00 0.00 H new ATOM 374 N ALA A 25 5.109 5.027 2.139 1.00 0.00 N ATOM 375 CA ALA A 25 6.113 5.663 2.984 1.00 0.00 C ATOM 376 C ALA A 25 7.512 5.162 2.646 1.00 0.00 C ATOM 377 O ALA A 25 8.445 5.950 2.491 1.00 0.00 O ATOM 378 CB ALA A 25 5.801 5.415 4.452 1.00 0.00 C ATOM 0 H ALA A 25 5.179 4.010 2.093 1.00 0.00 H new ATOM 0 HA ALA A 25 6.085 6.736 2.795 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.559 5.895 5.071 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.821 5.829 4.691 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.799 4.343 4.647 1.00 0.00 H new ATOM 384 N CYS A 26 7.654 3.844 2.534 1.00 0.00 N ATOM 385 CA CYS A 26 8.940 3.237 2.217 1.00 0.00 C ATOM 386 C CYS A 26 8.936 2.662 0.803 1.00 0.00 C ATOM 387 O CYS A 26 9.987 2.345 0.248 1.00 0.00 O ATOM 388 CB CYS A 26 9.270 2.136 3.226 1.00 0.00 C ATOM 389 SG CYS A 26 8.293 0.614 3.013 1.00 0.00 S ATOM 0 H CYS A 26 6.893 3.177 2.658 1.00 0.00 H new ATOM 0 HA CYS A 26 9.704 4.013 2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.329 1.890 3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.108 2.521 4.233 1.00 0.00 H new ATOM 0 HG CYS A 26 7.057 0.841 3.348 1.00 0.00 H new ATOM 394 N GLU A 27 7.744 2.533 0.227 1.00 0.00 N ATOM 395 CA GLU A 27 7.604 1.995 -1.122 1.00 0.00 C ATOM 396 C GLU A 27 7.919 0.503 -1.148 1.00 0.00 C ATOM 397 O GLU A 27 8.664 0.029 -2.008 1.00 0.00 O ATOM 398 CB GLU A 27 8.525 2.741 -2.090 1.00 0.00 C ATOM 399 CG GLU A 27 8.519 4.247 -1.899 1.00 0.00 C ATOM 400 CD GLU A 27 9.613 4.722 -0.962 1.00 0.00 C ATOM 401 OE1 GLU A 27 10.783 4.346 -1.177 1.00 0.00 O ATOM 402 OE2 GLU A 27 9.296 5.469 -0.012 1.00 0.00 O ATOM 0 H GLU A 27 6.864 2.793 0.672 1.00 0.00 H new ATOM 0 HA GLU A 27 6.570 2.135 -1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.543 2.372 -1.966 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.225 2.512 -3.113 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.639 4.733 -2.867 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.550 4.556 -1.506 1.00 0.00 H new ATOM 409 N THR A 28 7.349 -0.234 -0.201 1.00 0.00 N ATOM 410 CA THR A 28 7.570 -1.672 -0.113 1.00 0.00 C ATOM 411 C THR A 28 6.537 -2.438 -0.931 1.00 0.00 C ATOM 412 O THR A 28 5.373 -2.047 -1.027 1.00 0.00 O ATOM 413 CB THR A 28 7.518 -2.160 1.347 1.00 0.00 C ATOM 414 OG1 THR A 28 8.844 -2.373 1.840 1.00 0.00 O ATOM 415 CG2 THR A 28 6.718 -3.450 1.457 1.00 0.00 C ATOM 0 H THR A 28 6.730 0.142 0.517 1.00 0.00 H new ATOM 0 HA THR A 28 8.564 -1.865 -0.517 1.00 0.00 H new ATOM 0 HB THR A 28 7.027 -1.393 1.946 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.142 -1.579 2.330 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.695 -3.776 2.497 1.00 0.00 H new ATOM 0 HG22 THR A 28 5.700 -3.278 1.108 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.186 -4.221 0.845 1.00 0.00 H new ATOM 423 N PRO A 29 6.969 -3.555 -1.535 1.00 0.00 N ATOM 424 CA PRO A 29 6.095 -4.399 -2.355 1.00 0.00 C ATOM 425 C PRO A 29 5.051 -5.137 -1.521 1.00 0.00 C ATOM 426 O PRO A 29 5.388 -5.988 -0.698 1.00 0.00 O ATOM 427 CB PRO A 29 7.065 -5.394 -2.997 1.00 0.00 C ATOM 428 CG PRO A 29 8.222 -5.454 -2.061 1.00 0.00 C ATOM 429 CD PRO A 29 8.342 -4.080 -1.463 1.00 0.00 C ATOM 0 HA PRO A 29 5.522 -3.814 -3.075 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.604 -6.374 -3.119 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.374 -5.062 -3.988 1.00 0.00 H new ATOM 0 HG2 PRO A 29 8.059 -6.204 -1.287 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.135 -5.732 -2.587 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.704 -4.119 -0.436 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.040 -3.458 -2.023 1.00 0.00 H new