USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 155 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 7 CYS SG : rot -100:sc= 0.993 USER MOD Set 1.2: A 9 THR OG1 : rot -92:sc= 1.46 USER MOD Set 1.3: A 10 CYS SG : rot -130:sc= -4.28! USER MOD Set 1.4: A 14 ASN : amide:sc= -3.1 K(o=-5.1,f=-9.3!) USER MOD Set 1.5: A 21 CYS SG : rot 180:sc= 0.104 USER MOD Set 1.6: A 24 CYS SG : rot 40:sc= 0.358! USER MOD Set 1.7: A 26 THR OG1 : rot 160:sc= -0.68 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 5 -3.987 -4.352 5.200 1.00 0.00 N ATOM 52 CA TRP A 5 -2.586 -4.700 5.584 1.00 0.00 C ATOM 53 C TRP A 5 -1.786 -3.435 5.914 1.00 0.00 C ATOM 54 O TRP A 5 -2.079 -2.356 5.433 1.00 0.00 O ATOM 55 CB TRP A 5 -1.996 -5.407 4.363 1.00 0.00 C ATOM 56 CG TRP A 5 -1.771 -4.421 3.260 1.00 0.00 C ATOM 57 CD1 TRP A 5 -2.704 -4.032 2.365 1.00 0.00 C ATOM 58 CD2 TRP A 5 -0.553 -3.700 2.910 1.00 0.00 C ATOM 59 NE1 TRP A 5 -2.137 -3.121 1.495 1.00 0.00 N ATOM 60 CE2 TRP A 5 -0.821 -2.884 1.788 1.00 0.00 C ATOM 61 CE3 TRP A 5 0.741 -3.669 3.450 1.00 0.00 C ATOM 62 CZ2 TRP A 5 0.154 -2.071 1.218 1.00 0.00 C ATOM 63 CZ3 TRP A 5 1.725 -2.849 2.877 1.00 0.00 C ATOM 64 CH2 TRP A 5 1.431 -2.052 1.764 1.00 0.00 C ATOM 0 HA TRP A 5 -2.554 -5.330 6.473 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -1.055 -5.887 4.630 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.671 -6.194 4.027 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.727 -4.377 2.334 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.639 -2.678 0.726 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.981 -4.278 4.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.080 -1.460 0.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 2.719 -2.832 3.299 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.195 -1.424 1.331 1.00 0.00 H new ATOM 75 N ASP A 6 -0.775 -3.563 6.729 1.00 0.00 N ATOM 76 CA ASP A 6 0.048 -2.375 7.091 1.00 0.00 C ATOM 77 C ASP A 6 1.537 -2.737 7.064 1.00 0.00 C ATOM 78 O ASP A 6 1.918 -3.857 7.337 1.00 0.00 O ATOM 79 CB ASP A 6 -0.391 -2.002 8.507 1.00 0.00 C ATOM 80 CG ASP A 6 -0.117 -3.170 9.458 1.00 0.00 C ATOM 81 OD1 ASP A 6 0.171 -4.251 8.971 1.00 0.00 O ATOM 82 OD2 ASP A 6 -0.205 -2.965 10.657 1.00 0.00 O ATOM 0 H ASP A 6 -0.483 -4.440 7.160 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.090 -1.548 6.394 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.145 -1.114 8.842 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.453 -1.755 8.516 1.00 0.00 H new ATOM 87 N CYS A 7 2.378 -1.796 6.738 1.00 0.00 N ATOM 88 CA CYS A 7 3.839 -2.082 6.696 1.00 0.00 C ATOM 89 C CYS A 7 4.434 -1.951 8.099 1.00 0.00 C ATOM 90 O CYS A 7 4.139 -1.022 8.824 1.00 0.00 O ATOM 91 CB CYS A 7 4.415 -1.028 5.750 1.00 0.00 C ATOM 92 SG CYS A 7 6.116 -1.462 5.324 1.00 0.00 S ATOM 0 H CYS A 7 2.116 -0.840 6.498 1.00 0.00 H new ATOM 0 HA CYS A 7 4.064 -3.092 6.355 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.808 -0.965 4.847 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.387 -0.046 6.223 1.00 0.00 H new ATOM 0 HG CYS A 7 6.937 -0.753 6.040 1.00 0.00 H new ATOM 97 N ASP A 8 5.265 -2.877 8.494 1.00 0.00 N ATOM 98 CA ASP A 8 5.867 -2.796 9.866 1.00 0.00 C ATOM 99 C ASP A 8 7.302 -2.268 9.801 1.00 0.00 C ATOM 100 O ASP A 8 7.862 -1.848 10.794 1.00 0.00 O ATOM 101 CB ASP A 8 5.847 -4.224 10.436 1.00 0.00 C ATOM 102 CG ASP A 8 6.146 -4.170 11.936 1.00 0.00 C ATOM 103 OD1 ASP A 8 6.560 -3.121 12.400 1.00 0.00 O ATOM 104 OD2 ASP A 8 5.953 -5.178 12.595 1.00 0.00 O ATOM 0 H ASP A 8 5.554 -3.681 7.936 1.00 0.00 H new ATOM 0 HA ASP A 8 5.303 -2.109 10.497 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.874 -4.684 10.263 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.587 -4.842 9.927 1.00 0.00 H new ATOM 109 N THR A 9 7.908 -2.290 8.647 1.00 0.00 N ATOM 110 CA THR A 9 9.308 -1.792 8.538 1.00 0.00 C ATOM 111 C THR A 9 9.361 -0.289 8.829 1.00 0.00 C ATOM 112 O THR A 9 10.340 0.218 9.340 1.00 0.00 O ATOM 113 CB THR A 9 9.720 -2.079 7.093 1.00 0.00 C ATOM 114 OG1 THR A 9 8.822 -1.426 6.208 1.00 0.00 O ATOM 115 CG2 THR A 9 9.682 -3.588 6.843 1.00 0.00 C ATOM 0 H THR A 9 7.497 -2.630 7.778 1.00 0.00 H new ATOM 0 HA THR A 9 9.975 -2.274 9.253 1.00 0.00 H new ATOM 0 HB THR A 9 10.731 -1.709 6.921 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.096 -2.039 5.967 1.00 0.00 H new ATOM 0 HG21 THR A 9 9.975 -3.794 5.814 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.372 -4.087 7.524 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.672 -3.960 7.013 1.00 0.00 H new ATOM 123 N CYS A 10 8.318 0.428 8.509 1.00 0.00 N ATOM 124 CA CYS A 10 8.321 1.897 8.771 1.00 0.00 C ATOM 125 C CYS A 10 7.033 2.327 9.489 1.00 0.00 C ATOM 126 O CYS A 10 6.653 3.480 9.463 1.00 0.00 O ATOM 127 CB CYS A 10 8.417 2.541 7.391 1.00 0.00 C ATOM 128 SG CYS A 10 6.805 2.465 6.585 1.00 0.00 S ATOM 0 H CYS A 10 7.468 0.063 8.080 1.00 0.00 H new ATOM 0 HA CYS A 10 9.144 2.196 9.420 1.00 0.00 H new ATOM 0 HB2 CYS A 10 8.742 3.577 7.482 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.163 2.025 6.787 1.00 0.00 H new ATOM 0 HG CYS A 10 6.942 1.981 5.386 1.00 0.00 H new ATOM 133 N LEU A 11 6.369 1.410 10.140 1.00 0.00 N ATOM 134 CA LEU A 11 5.114 1.759 10.875 1.00 0.00 C ATOM 135 C LEU A 11 4.151 2.564 9.990 1.00 0.00 C ATOM 136 O LEU A 11 3.773 3.672 10.310 1.00 0.00 O ATOM 137 CB LEU A 11 5.586 2.600 12.064 1.00 0.00 C ATOM 138 CG LEU A 11 4.406 2.896 12.993 1.00 0.00 C ATOM 139 CD1 LEU A 11 3.837 1.584 13.536 1.00 0.00 C ATOM 140 CD2 LEU A 11 4.885 3.766 14.159 1.00 0.00 C ATOM 0 H LEU A 11 6.642 0.429 10.196 1.00 0.00 H new ATOM 0 HA LEU A 11 4.563 0.870 11.183 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.366 2.069 12.610 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.024 3.533 11.710 1.00 0.00 H new ATOM 0 HG LEU A 11 3.630 3.423 12.438 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.997 1.798 14.197 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.497 0.964 12.707 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.611 1.054 14.092 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.047 3.979 14.823 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.661 3.237 14.713 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.289 4.702 13.773 1.00 0.00 H new ATOM 152 N VAL A 12 3.738 2.003 8.887 1.00 0.00 N ATOM 153 CA VAL A 12 2.777 2.718 7.992 1.00 0.00 C ATOM 154 C VAL A 12 1.637 1.783 7.584 1.00 0.00 C ATOM 155 O VAL A 12 1.854 0.641 7.229 1.00 0.00 O ATOM 156 CB VAL A 12 3.582 3.153 6.770 1.00 0.00 C ATOM 157 CG1 VAL A 12 2.621 3.547 5.646 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.438 4.368 7.138 1.00 0.00 C ATOM 0 H VAL A 12 4.024 1.079 8.564 1.00 0.00 H new ATOM 0 HA VAL A 12 2.324 3.575 8.491 1.00 0.00 H new ATOM 0 HB VAL A 12 4.220 2.333 6.442 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.192 3.858 4.771 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.996 2.693 5.386 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.990 4.371 5.979 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.015 4.683 6.269 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.792 5.185 7.460 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.117 4.103 7.948 1.00 0.00 H new ATOM 168 N GLN A 13 0.423 2.257 7.635 1.00 0.00 N ATOM 169 CA GLN A 13 -0.733 1.396 7.251 1.00 0.00 C ATOM 170 C GLN A 13 -1.174 1.712 5.817 1.00 0.00 C ATOM 171 O GLN A 13 -1.263 2.859 5.426 1.00 0.00 O ATOM 172 CB GLN A 13 -1.841 1.761 8.243 1.00 0.00 C ATOM 173 CG GLN A 13 -3.109 0.976 7.904 1.00 0.00 C ATOM 174 CD GLN A 13 -4.204 1.307 8.922 1.00 0.00 C ATOM 175 OE1 GLN A 13 -3.926 1.831 9.982 1.00 0.00 O ATOM 176 NE2 GLN A 13 -5.446 1.022 8.642 1.00 0.00 N ATOM 0 H GLN A 13 0.180 3.204 7.926 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.488 0.334 7.282 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.522 1.535 9.260 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.042 2.832 8.202 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.446 1.226 6.898 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.900 -0.094 7.914 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.680 0.582 7.752 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -6.183 1.239 9.313 1.00 0.00 H new ATOM 185 N ASN A 14 -1.464 0.707 5.035 1.00 0.00 N ATOM 186 CA ASN A 14 -1.914 0.966 3.631 1.00 0.00 C ATOM 187 C ASN A 14 -3.178 0.159 3.338 1.00 0.00 C ATOM 188 O ASN A 14 -3.268 -1.010 3.657 1.00 0.00 O ATOM 189 CB ASN A 14 -0.763 0.520 2.715 1.00 0.00 C ATOM 190 CG ASN A 14 0.452 1.425 2.931 1.00 0.00 C ATOM 191 OD1 ASN A 14 0.397 2.361 3.704 1.00 0.00 O ATOM 192 ND2 ASN A 14 1.555 1.198 2.262 1.00 0.00 N ATOM 0 H ASN A 14 -1.410 -0.276 5.302 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.150 2.018 3.472 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.498 -0.516 2.926 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.079 0.562 1.673 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.364 1.806 2.391 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.605 0.413 1.612 1.00 0.00 H new ATOM 199 N LYS A 15 -4.157 0.773 2.736 1.00 0.00 N ATOM 200 CA LYS A 15 -5.417 0.039 2.429 1.00 0.00 C ATOM 201 C LYS A 15 -5.222 -0.872 1.215 1.00 0.00 C ATOM 202 O LYS A 15 -4.219 -0.793 0.531 1.00 0.00 O ATOM 203 CB LYS A 15 -6.443 1.130 2.125 1.00 0.00 C ATOM 204 CG LYS A 15 -7.316 1.365 3.358 1.00 0.00 C ATOM 205 CD LYS A 15 -7.678 2.848 3.450 1.00 0.00 C ATOM 206 CE LYS A 15 -8.331 3.130 4.804 1.00 0.00 C ATOM 207 NZ LYS A 15 -8.026 4.560 5.090 1.00 0.00 N ATOM 0 H LYS A 15 -4.140 1.750 2.443 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.733 -0.601 3.253 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.936 2.053 1.844 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.063 0.836 1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.222 0.762 3.296 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.786 1.052 4.257 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.784 3.460 3.331 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.359 3.118 2.643 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.406 2.956 4.767 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.929 2.478 5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.442 4.828 6.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.995 4.695 5.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.427 5.157 4.339 1.00 0.00 H new ATOM 221 N PRO A 16 -6.196 -1.711 0.993 1.00 0.00 N ATOM 222 CA PRO A 16 -6.149 -2.658 -0.150 1.00 0.00 C ATOM 223 C PRO A 16 -5.911 -1.906 -1.463 1.00 0.00 C ATOM 224 O PRO A 16 -5.268 -2.405 -2.365 1.00 0.00 O ATOM 225 CB PRO A 16 -7.531 -3.310 -0.136 1.00 0.00 C ATOM 226 CG PRO A 16 -8.025 -3.137 1.265 1.00 0.00 C ATOM 227 CD PRO A 16 -7.424 -1.858 1.781 1.00 0.00 C ATOM 0 HA PRO A 16 -5.341 -3.385 -0.069 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.200 -2.833 -0.852 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.473 -4.364 -0.407 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.114 -3.090 1.288 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.729 -3.982 1.887 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.096 -1.012 1.637 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.211 -1.917 2.848 1.00 0.00 H new ATOM 235 N GLU A 17 -6.419 -0.710 -1.578 1.00 0.00 N ATOM 236 CA GLU A 17 -6.214 0.067 -2.835 1.00 0.00 C ATOM 237 C GLU A 17 -4.730 0.407 -3.011 1.00 0.00 C ATOM 238 O GLU A 17 -4.214 0.418 -4.111 1.00 0.00 O ATOM 239 CB GLU A 17 -7.039 1.347 -2.664 1.00 0.00 C ATOM 240 CG GLU A 17 -8.531 1.025 -2.801 1.00 0.00 C ATOM 241 CD GLU A 17 -9.105 0.616 -1.443 1.00 0.00 C ATOM 242 OE1 GLU A 17 -8.339 0.515 -0.501 1.00 0.00 O ATOM 243 OE2 GLU A 17 -10.306 0.416 -1.368 1.00 0.00 O ATOM 0 H GLU A 17 -6.966 -0.237 -0.858 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.521 -0.496 -3.716 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.841 1.790 -1.688 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.746 2.082 -3.413 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.065 1.894 -3.184 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.673 0.220 -3.522 1.00 0.00 H new ATOM 250 N ALA A 18 -4.043 0.684 -1.937 1.00 0.00 N ATOM 251 CA ALA A 18 -2.594 1.023 -2.042 1.00 0.00 C ATOM 252 C ALA A 18 -1.849 -0.054 -2.835 1.00 0.00 C ATOM 253 O ALA A 18 -2.413 -1.062 -3.211 1.00 0.00 O ATOM 254 CB ALA A 18 -2.093 1.070 -0.600 1.00 0.00 C ATOM 0 H ALA A 18 -4.422 0.690 -0.990 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.430 1.966 -2.563 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.031 1.314 -0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.645 1.831 -0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.245 0.098 -0.130 1.00 0.00 H new ATOM 260 N VAL A 19 -0.581 0.148 -3.082 1.00 0.00 N ATOM 261 CA VAL A 19 0.210 -0.861 -3.844 1.00 0.00 C ATOM 262 C VAL A 19 1.692 -0.694 -3.509 1.00 0.00 C ATOM 263 O VAL A 19 2.409 -1.657 -3.319 1.00 0.00 O ATOM 264 CB VAL A 19 -0.037 -0.552 -5.326 1.00 0.00 C ATOM 265 CG1 VAL A 19 0.877 -1.427 -6.189 1.00 0.00 C ATOM 266 CG2 VAL A 19 -1.494 -0.851 -5.688 1.00 0.00 C ATOM 0 H VAL A 19 -0.058 0.972 -2.787 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.078 -1.883 -3.599 1.00 0.00 H new ATOM 0 HB VAL A 19 0.174 0.502 -5.507 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.702 -1.208 -7.242 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.918 -1.219 -5.943 1.00 0.00 H new ATOM 0 HG13 VAL A 19 0.662 -2.478 -5.997 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.660 -0.629 -6.742 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.707 -1.904 -5.501 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.154 -0.234 -5.079 1.00 0.00 H new ATOM 276 N LYS A 20 2.155 0.525 -3.426 1.00 0.00 N ATOM 277 CA LYS A 20 3.591 0.744 -3.092 1.00 0.00 C ATOM 278 C LYS A 20 3.716 1.707 -1.909 1.00 0.00 C ATOM 279 O LYS A 20 3.489 2.895 -2.027 1.00 0.00 O ATOM 280 CB LYS A 20 4.234 1.349 -4.346 1.00 0.00 C ATOM 281 CG LYS A 20 4.088 0.379 -5.518 1.00 0.00 C ATOM 282 CD LYS A 20 4.712 0.997 -6.769 1.00 0.00 C ATOM 283 CE LYS A 20 4.539 0.039 -7.948 1.00 0.00 C ATOM 284 NZ LYS A 20 5.095 0.768 -9.122 1.00 0.00 N ATOM 0 H LYS A 20 1.606 1.372 -3.574 1.00 0.00 H new ATOM 0 HA LYS A 20 4.082 -0.186 -2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.759 2.300 -4.587 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.288 1.556 -4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.576 -0.567 -5.284 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.035 0.160 -5.694 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.238 1.953 -6.991 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.770 1.197 -6.600 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.070 -0.897 -7.777 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.490 -0.213 -8.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.012 0.173 -9.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.565 1.652 -9.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.097 0.989 -8.951 1.00 0.00 H new ATOM 298 N CYS A 21 4.077 1.191 -0.774 1.00 0.00 N ATOM 299 CA CYS A 21 4.229 2.043 0.441 1.00 0.00 C ATOM 300 C CYS A 21 5.026 3.316 0.122 1.00 0.00 C ATOM 301 O CYS A 21 6.060 3.275 -0.512 1.00 0.00 O ATOM 302 CB CYS A 21 4.991 1.167 1.437 1.00 0.00 C ATOM 303 SG CYS A 21 4.899 1.894 3.088 1.00 0.00 S ATOM 0 H CYS A 21 4.277 0.201 -0.630 1.00 0.00 H new ATOM 0 HA CYS A 21 3.267 2.374 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.569 0.162 1.448 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.032 1.072 1.129 1.00 0.00 H new ATOM 0 HG CYS A 21 5.546 1.144 3.929 1.00 0.00 H new ATOM 308 N VAL A 22 4.535 4.449 0.550 1.00 0.00 N ATOM 309 CA VAL A 22 5.243 5.737 0.266 1.00 0.00 C ATOM 310 C VAL A 22 6.610 5.798 0.963 1.00 0.00 C ATOM 311 O VAL A 22 7.598 6.180 0.369 1.00 0.00 O ATOM 312 CB VAL A 22 4.320 6.825 0.817 1.00 0.00 C ATOM 313 CG1 VAL A 22 5.028 8.180 0.739 1.00 0.00 C ATOM 314 CG2 VAL A 22 3.037 6.873 -0.014 1.00 0.00 C ATOM 0 H VAL A 22 3.672 4.541 1.086 1.00 0.00 H new ATOM 0 HA VAL A 22 5.441 5.853 -0.800 1.00 0.00 H new ATOM 0 HB VAL A 22 4.073 6.602 1.855 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.372 8.957 1.131 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.944 8.147 1.329 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.274 8.403 -0.299 1.00 0.00 H new ATOM 0 HG21 VAL A 22 2.378 7.648 0.378 1.00 0.00 H new ATOM 0 HG22 VAL A 22 3.284 7.097 -1.052 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.533 5.908 0.039 1.00 0.00 H new ATOM 324 N ALA A 23 6.681 5.431 2.216 1.00 0.00 N ATOM 325 CA ALA A 23 7.996 5.484 2.928 1.00 0.00 C ATOM 326 C ALA A 23 8.979 4.529 2.257 1.00 0.00 C ATOM 327 O ALA A 23 10.135 4.839 2.047 1.00 0.00 O ATOM 328 CB ALA A 23 7.695 5.022 4.356 1.00 0.00 C ATOM 0 H ALA A 23 5.894 5.100 2.774 1.00 0.00 H new ATOM 0 HA ALA A 23 8.441 6.479 2.910 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.613 5.033 4.943 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.966 5.693 4.809 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.291 4.010 4.333 1.00 0.00 H new ATOM 334 N CYS A 24 8.506 3.374 1.913 1.00 0.00 N ATOM 335 CA CYS A 24 9.356 2.359 1.239 1.00 0.00 C ATOM 336 C CYS A 24 8.457 1.422 0.423 1.00 0.00 C ATOM 337 O CYS A 24 8.055 0.370 0.873 1.00 0.00 O ATOM 338 CB CYS A 24 10.102 1.646 2.377 1.00 0.00 C ATOM 339 SG CYS A 24 8.937 0.773 3.456 1.00 0.00 S ATOM 0 H CYS A 24 7.542 3.080 2.073 1.00 0.00 H new ATOM 0 HA CYS A 24 10.073 2.777 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.820 0.939 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.670 2.373 2.958 1.00 0.00 H new ATOM 0 HG CYS A 24 8.005 0.224 2.735 1.00 0.00 H new ATOM 344 N GLU A 25 8.120 1.842 -0.775 1.00 0.00 N ATOM 345 CA GLU A 25 7.213 1.047 -1.670 1.00 0.00 C ATOM 346 C GLU A 25 7.358 -0.458 -1.454 1.00 0.00 C ATOM 347 O GLU A 25 8.172 -1.112 -2.072 1.00 0.00 O ATOM 348 CB GLU A 25 7.635 1.410 -3.096 1.00 0.00 C ATOM 349 CG GLU A 25 7.275 2.868 -3.395 1.00 0.00 C ATOM 350 CD GLU A 25 7.750 3.226 -4.805 1.00 0.00 C ATOM 351 OE1 GLU A 25 8.296 2.356 -5.463 1.00 0.00 O ATOM 352 OE2 GLU A 25 7.557 4.363 -5.203 1.00 0.00 O ATOM 0 H GLU A 25 8.442 2.721 -1.179 1.00 0.00 H new ATOM 0 HA GLU A 25 6.169 1.282 -1.462 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.708 1.260 -3.216 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.140 0.751 -3.809 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.198 3.013 -3.314 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.741 3.527 -2.663 1.00 0.00 H new ATOM 359 N THR A 26 6.560 -1.012 -0.584 1.00 0.00 N ATOM 360 CA THR A 26 6.638 -2.477 -0.339 1.00 0.00 C ATOM 361 C THR A 26 6.244 -3.224 -1.609 1.00 0.00 C ATOM 362 O THR A 26 5.353 -2.803 -2.319 1.00 0.00 O ATOM 363 CB THR A 26 5.629 -2.746 0.780 1.00 0.00 C ATOM 364 OG1 THR A 26 5.773 -1.756 1.790 1.00 0.00 O ATOM 365 CG2 THR A 26 5.883 -4.130 1.381 1.00 0.00 C ATOM 0 H THR A 26 5.860 -0.514 -0.034 1.00 0.00 H new ATOM 0 HA THR A 26 7.640 -2.807 -0.064 1.00 0.00 H new ATOM 0 HB THR A 26 4.618 -2.711 0.374 1.00 0.00 H new ATOM 0 HG1 THR A 26 4.956 -1.719 2.330 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.163 -4.319 2.177 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.774 -4.889 0.606 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.893 -4.170 1.788 1.00 0.00 H new