USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 172:sc= -0.0768 (180deg=-0.167) USER MOD Single : A 8 ASN : amide:sc= -1.33 K(o=-1.3,f=-0.23) USER MOD Single : A 16 THR OG1 : rot 44:sc= 0.79 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.099 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.076 -0.083 -0.097 1.00 0.00 N ATOM 2 CA SER A 1 1.816 -0.067 -1.354 1.00 0.00 C ATOM 3 C SER A 1 2.198 -1.482 -1.777 1.00 0.00 C ATOM 4 O SER A 1 3.379 -1.805 -1.907 1.00 0.00 O ATOM 5 CB SER A 1 3.073 0.794 -1.218 1.00 0.00 C ATOM 6 OG SER A 1 3.628 1.090 -2.488 1.00 0.00 O ATOM 0 H1 SER A 1 0.827 0.890 0.171 1.00 0.00 H new ATOM 0 H3 SER A 1 1.665 -0.507 0.647 1.00 0.00 H new ATOM 0 HA SER A 1 1.172 0.361 -2.122 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.828 1.721 -0.700 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.811 0.273 -0.608 1.00 0.00 H new ATOM 0 HG SER A 1 4.429 1.643 -2.374 1.00 0.00 H new ATOM 12 N TRP A 2 1.191 -2.321 -1.991 1.00 0.00 N ATOM 13 CA TRP A 2 1.420 -3.702 -2.400 1.00 0.00 C ATOM 14 C TRP A 2 2.446 -3.773 -3.526 1.00 0.00 C ATOM 15 O TRP A 2 2.429 -2.977 -4.465 1.00 0.00 O ATOM 16 CB TRP A 2 0.108 -4.347 -2.848 1.00 0.00 C ATOM 17 CG TRP A 2 0.271 -5.762 -3.315 1.00 0.00 C ATOM 18 CD1 TRP A 2 -0.021 -6.896 -2.612 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.765 -6.193 -4.588 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.263 -8.006 -3.371 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.746 -7.601 -4.588 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.221 -5.526 -5.728 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.165 -8.352 -5.683 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.638 -6.272 -6.814 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.607 -7.673 -6.786 1.00 0.00 C ATOM 0 H TRP A 2 0.208 -2.069 -1.888 1.00 0.00 H new ATOM 0 HA TRP A 2 1.811 -4.249 -1.542 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.601 -4.324 -2.020 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.324 -3.753 -3.654 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.417 -6.917 -1.607 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.135 -8.974 -3.076 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.247 -4.447 -5.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.142 -9.432 -5.663 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.994 -5.767 -7.700 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.938 -8.227 -7.652 1.00 0.00 H new ATOM 36 N PRO A 3 3.363 -4.748 -3.432 1.00 0.00 N ATOM 37 CA PRO A 3 3.393 -5.701 -2.318 1.00 0.00 C ATOM 38 C PRO A 3 3.812 -5.046 -1.006 1.00 0.00 C ATOM 39 O PRO A 3 3.274 -5.361 0.055 1.00 0.00 O ATOM 40 CB PRO A 3 4.437 -6.730 -2.760 1.00 0.00 C ATOM 41 CG PRO A 3 5.322 -5.990 -3.703 1.00 0.00 C ATOM 42 CD PRO A 3 4.440 -4.995 -4.405 1.00 0.00 C ATOM 0 HA PRO A 3 2.410 -6.129 -2.120 1.00 0.00 H new ATOM 0 HB2 PRO A 3 4.999 -7.115 -1.909 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.968 -7.586 -3.246 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.128 -5.488 -3.169 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.788 -6.670 -4.416 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.980 -4.080 -4.647 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.051 -5.393 -5.342 1.00 0.00 H new ATOM 50 N ILE A 4 4.775 -4.135 -1.087 1.00 0.00 N ATOM 51 CA ILE A 4 5.265 -3.435 0.095 1.00 0.00 C ATOM 52 C ILE A 4 4.110 -2.946 0.962 1.00 0.00 C ATOM 53 O ILE A 4 2.992 -2.762 0.480 1.00 0.00 O ATOM 54 CB ILE A 4 6.148 -2.233 -0.289 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.209 -2.656 -1.307 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.803 -1.640 0.950 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.000 -3.874 -0.885 1.00 0.00 C ATOM 0 H ILE A 4 5.232 -3.864 -1.958 1.00 0.00 H new ATOM 0 HA ILE A 4 5.863 -4.150 0.660 1.00 0.00 H new ATOM 0 HB ILE A 4 5.518 -1.469 -0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.724 -2.861 -2.261 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.896 -1.825 -1.470 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.424 -0.791 0.663 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.032 -1.307 1.645 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.423 -2.397 1.431 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.733 -4.116 -1.654 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.514 -3.667 0.054 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.324 -4.718 -0.750 1.00 0.00 H new ATOM 69 N CYS A 5 4.388 -2.735 2.244 1.00 0.00 N ATOM 70 CA CYS A 5 3.373 -2.266 3.180 1.00 0.00 C ATOM 71 C CYS A 5 3.834 -0.997 3.891 1.00 0.00 C ATOM 72 O CYS A 5 4.973 -0.908 4.352 1.00 0.00 O ATOM 73 CB CYS A 5 3.057 -3.354 4.209 1.00 0.00 C ATOM 74 SG CYS A 5 1.503 -4.250 3.888 1.00 0.00 S ATOM 0 H CYS A 5 5.308 -2.881 2.659 1.00 0.00 H new ATOM 0 HA CYS A 5 2.470 -2.037 2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.879 -4.069 4.230 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.005 -2.900 5.198 1.00 0.00 H new ATOM 79 N LYS A 6 2.942 -0.017 3.977 1.00 0.00 N ATOM 80 CA LYS A 6 3.254 1.248 4.633 1.00 0.00 C ATOM 81 C LYS A 6 2.013 1.839 5.294 1.00 0.00 C ATOM 82 O LYS A 6 0.898 1.678 4.798 1.00 0.00 O ATOM 83 CB LYS A 6 3.829 2.242 3.621 1.00 0.00 C ATOM 84 CG LYS A 6 5.348 2.274 3.596 1.00 0.00 C ATOM 85 CD LYS A 6 5.898 1.663 2.318 1.00 0.00 C ATOM 86 CE LYS A 6 7.414 1.559 2.358 1.00 0.00 C ATOM 87 NZ LYS A 6 8.067 2.886 2.182 1.00 0.00 N ATOM 0 H LYS A 6 1.996 -0.074 3.600 1.00 0.00 H new ATOM 0 HA LYS A 6 3.998 1.054 5.406 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.463 1.988 2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.457 3.240 3.852 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.693 3.304 3.685 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.738 1.731 4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.468 0.672 2.173 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.596 2.270 1.464 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.723 1.126 3.309 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.752 0.881 1.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 9.089 2.795 2.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.904 3.227 1.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.664 3.564 2.860 1.00 0.00 H new ATOM 101 N ARG A 7 2.215 2.525 6.414 1.00 0.00 N ATOM 102 CA ARG A 7 1.112 3.141 7.142 1.00 0.00 C ATOM 103 C ARG A 7 0.927 4.596 6.719 1.00 0.00 C ATOM 104 O ARG A 7 -0.010 4.927 5.994 1.00 0.00 O ATOM 105 CB ARG A 7 1.362 3.065 8.649 1.00 0.00 C ATOM 106 CG ARG A 7 0.400 3.908 9.469 1.00 0.00 C ATOM 107 CD ARG A 7 -1.037 3.445 9.292 1.00 0.00 C ATOM 108 NE ARG A 7 -1.841 4.421 8.561 1.00 0.00 N ATOM 109 CZ ARG A 7 -2.374 5.501 9.122 1.00 0.00 C ATOM 110 NH1 ARG A 7 -2.190 5.742 10.413 1.00 0.00 N ATOM 111 NH2 ARG A 7 -3.094 6.343 8.391 1.00 0.00 N ATOM 0 H ARG A 7 3.132 2.668 6.837 1.00 0.00 H new ATOM 0 HA ARG A 7 0.201 2.592 6.904 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.285 2.026 8.970 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.382 3.388 8.856 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.674 3.853 10.523 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.486 4.953 9.171 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.048 2.494 8.759 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.484 3.267 10.270 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.002 4.265 7.566 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.638 5.097 10.979 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.601 6.572 10.840 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.238 6.161 7.398 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.503 7.172 8.822 1.00 0.00 H new ATOM 125 N ASN A 8 1.826 5.459 7.179 1.00 0.00 N ATOM 126 CA ASN A 8 1.761 6.879 6.850 1.00 0.00 C ATOM 127 C ASN A 8 2.659 7.203 5.660 1.00 0.00 C ATOM 128 O ASN A 8 3.093 8.341 5.488 1.00 0.00 O ATOM 129 CB ASN A 8 2.172 7.723 8.058 1.00 0.00 C ATOM 130 CG ASN A 8 0.988 8.105 8.925 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.376 9.156 8.731 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.660 7.252 9.888 1.00 0.00 N ATOM 0 H ASN A 8 2.608 5.201 7.781 1.00 0.00 H new ATOM 0 HA ASN A 8 0.732 7.118 6.582 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.894 7.168 8.657 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.673 8.627 7.713 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.127 7.456 10.503 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.195 6.393 10.012 1.00 0.00 H new ATOM 139 N GLY A 9 2.933 6.193 4.839 1.00 0.00 N ATOM 140 CA GLY A 9 3.777 6.390 3.676 1.00 0.00 C ATOM 141 C GLY A 9 5.241 6.128 3.970 1.00 0.00 C ATOM 142 O GLY A 9 6.116 6.507 3.190 1.00 0.00 O ATOM 0 H GLY A 9 2.585 5.242 4.959 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.447 5.729 2.875 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.659 7.412 3.315 1.00 0.00 H new ATOM 146 N LEU A 10 5.509 5.479 5.098 1.00 0.00 N ATOM 147 CA LEU A 10 6.878 5.168 5.495 1.00 0.00 C ATOM 148 C LEU A 10 7.015 3.694 5.865 1.00 0.00 C ATOM 149 O LEU A 10 6.060 3.043 6.288 1.00 0.00 O ATOM 150 CB LEU A 10 7.299 6.043 6.676 1.00 0.00 C ATOM 151 CG LEU A 10 7.108 7.550 6.497 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.549 8.172 7.767 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.422 8.212 6.109 1.00 0.00 C ATOM 0 H LEU A 10 4.797 5.158 5.754 1.00 0.00 H new ATOM 0 HA LEU A 10 7.532 5.374 4.648 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.736 5.728 7.555 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.352 5.853 6.886 1.00 0.00 H new ATOM 0 HG LEU A 10 6.391 7.713 5.692 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.420 9.244 7.621 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.585 7.719 8.000 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.240 7.999 8.592 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.267 9.284 5.986 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.161 8.040 6.891 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.780 7.787 5.171 1.00 0.00 H new ATOM 165 N PRO A 11 8.233 3.155 5.704 1.00 0.00 N ATOM 166 CA PRO A 11 8.525 1.753 6.018 1.00 0.00 C ATOM 167 C PRO A 11 8.493 1.476 7.517 1.00 0.00 C ATOM 168 O PRO A 11 9.536 1.325 8.154 1.00 0.00 O ATOM 169 CB PRO A 11 9.940 1.554 5.468 1.00 0.00 C ATOM 170 CG PRO A 11 10.545 2.915 5.478 1.00 0.00 C ATOM 171 CD PRO A 11 9.418 3.872 5.204 1.00 0.00 C ATOM 0 HA PRO A 11 7.786 1.077 5.588 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.512 0.862 6.087 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.918 1.138 4.461 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.012 3.127 6.440 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.323 3.002 4.720 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.562 4.821 5.721 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.332 4.098 4.141 1.00 0.00 H new ATOM 179 N VAL A 12 7.289 1.410 8.077 1.00 0.00 N ATOM 180 CA VAL A 12 7.121 1.150 9.501 1.00 0.00 C ATOM 181 C VAL A 12 6.334 -0.135 9.736 1.00 0.00 C ATOM 182 O VAL A 12 5.706 -0.310 10.781 1.00 0.00 O ATOM 183 CB VAL A 12 6.399 2.315 10.204 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.137 3.624 9.962 1.00 0.00 C ATOM 185 CG2 VAL A 12 4.957 2.412 9.730 1.00 0.00 C ATOM 0 H VAL A 12 6.415 1.533 7.565 1.00 0.00 H new ATOM 0 HA VAL A 12 8.121 1.044 9.923 1.00 0.00 H new ATOM 0 HB VAL A 12 6.393 2.121 11.277 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.613 4.436 10.466 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.151 3.548 10.355 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.177 3.827 8.892 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.462 3.240 10.237 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.939 2.582 8.654 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.435 1.483 9.959 1.00 0.00 H new ATOM 195 N CYS A 13 6.373 -1.033 8.757 1.00 0.00 N ATOM 196 CA CYS A 13 5.665 -2.303 8.855 1.00 0.00 C ATOM 197 C CYS A 13 6.569 -3.463 8.447 1.00 0.00 C ATOM 198 O CYS A 13 6.567 -4.518 9.081 1.00 0.00 O ATOM 199 CB CYS A 13 4.414 -2.283 7.975 1.00 0.00 C ATOM 200 SG CYS A 13 3.464 -0.731 8.068 1.00 0.00 S ATOM 0 H CYS A 13 6.888 -0.904 7.886 1.00 0.00 H new ATOM 0 HA CYS A 13 5.368 -2.445 9.894 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.708 -2.455 6.940 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.766 -3.111 8.264 1.00 0.00 H new ATOM 205 N GLY A 14 7.341 -3.259 7.385 1.00 0.00 N ATOM 206 CA GLY A 14 8.239 -4.296 6.910 1.00 0.00 C ATOM 207 C GLY A 14 7.536 -5.622 6.702 1.00 0.00 C ATOM 208 O GLY A 14 8.105 -6.681 6.964 1.00 0.00 O ATOM 0 H GLY A 14 7.361 -2.394 6.845 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.692 -3.978 5.971 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.049 -4.427 7.627 1.00 0.00 H new ATOM 212 N GLU A 15 6.294 -5.564 6.232 1.00 0.00 N ATOM 213 CA GLU A 15 5.511 -6.771 5.992 1.00 0.00 C ATOM 214 C GLU A 15 4.857 -6.730 4.614 1.00 0.00 C ATOM 215 O GLU A 15 3.688 -6.364 4.479 1.00 0.00 O ATOM 216 CB GLU A 15 4.440 -6.934 7.073 1.00 0.00 C ATOM 217 CG GLU A 15 3.675 -5.656 7.370 1.00 0.00 C ATOM 218 CD GLU A 15 2.641 -5.836 8.464 1.00 0.00 C ATOM 219 OE1 GLU A 15 3.039 -6.045 9.629 1.00 0.00 O ATOM 220 OE2 GLU A 15 1.433 -5.767 8.155 1.00 0.00 O ATOM 0 H GLU A 15 5.808 -4.695 6.010 1.00 0.00 H new ATOM 0 HA GLU A 15 6.187 -7.625 6.029 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.735 -7.705 6.761 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.912 -7.286 7.990 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.378 -4.876 7.664 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.181 -5.313 6.461 1.00 0.00 H new ATOM 227 N THR A 16 5.618 -7.106 3.592 1.00 0.00 N ATOM 228 CA THR A 16 5.115 -7.111 2.224 1.00 0.00 C ATOM 229 C THR A 16 3.885 -8.004 2.094 1.00 0.00 C ATOM 230 O THR A 16 3.979 -9.227 2.203 1.00 0.00 O ATOM 231 CB THR A 16 6.190 -7.591 1.231 1.00 0.00 C ATOM 232 OG1 THR A 16 6.604 -8.921 1.562 1.00 0.00 O ATOM 233 CG2 THR A 16 7.394 -6.661 1.247 1.00 0.00 C ATOM 0 H THR A 16 6.587 -7.412 3.686 1.00 0.00 H new ATOM 0 HA THR A 16 4.843 -6.083 1.984 1.00 0.00 H new ATOM 0 HB THR A 16 5.758 -7.584 0.230 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.817 -9.464 1.777 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.140 -7.020 0.538 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.081 -5.655 0.966 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.825 -6.641 2.248 1.00 0.00 H new ATOM 241 N CYS A 17 2.733 -7.385 1.861 1.00 0.00 N ATOM 242 CA CYS A 17 1.484 -8.122 1.716 1.00 0.00 C ATOM 243 C CYS A 17 1.381 -8.750 0.329 1.00 0.00 C ATOM 244 O CYS A 17 1.740 -8.132 -0.674 1.00 0.00 O ATOM 245 CB CYS A 17 0.290 -7.197 1.959 1.00 0.00 C ATOM 246 SG CYS A 17 0.231 -5.752 0.851 1.00 0.00 S ATOM 0 H CYS A 17 2.639 -6.374 1.768 1.00 0.00 H new ATOM 0 HA CYS A 17 1.474 -8.920 2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.630 -7.770 1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.318 -6.849 2.992 1.00 0.00 H new ATOM 251 N THR A 18 0.888 -9.984 0.279 1.00 0.00 N ATOM 252 CA THR A 18 0.738 -10.696 -0.984 1.00 0.00 C ATOM 253 C THR A 18 -0.716 -11.086 -1.227 1.00 0.00 C ATOM 254 O THR A 18 -1.005 -11.975 -2.028 1.00 0.00 O ATOM 255 CB THR A 18 1.610 -11.966 -1.019 1.00 0.00 C ATOM 256 OG1 THR A 18 1.687 -12.544 0.289 1.00 0.00 O ATOM 257 CG2 THR A 18 3.010 -11.647 -1.522 1.00 0.00 C ATOM 0 H THR A 18 0.586 -10.511 1.099 1.00 0.00 H new ATOM 0 HA THR A 18 1.065 -10.016 -1.771 1.00 0.00 H new ATOM 0 HB THR A 18 1.149 -12.678 -1.703 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.241 -13.351 0.258 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.607 -12.559 -1.538 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.950 -11.235 -2.529 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.477 -10.919 -0.859 1.00 0.00 H new ATOM 265 N LEU A 19 -1.627 -10.414 -0.531 1.00 0.00 N ATOM 266 CA LEU A 19 -3.052 -10.690 -0.672 1.00 0.00 C ATOM 267 C LEU A 19 -3.856 -9.394 -0.705 1.00 0.00 C ATOM 268 O LEU A 19 -5.070 -9.399 -0.505 1.00 0.00 O ATOM 269 CB LEU A 19 -3.537 -11.574 0.478 1.00 0.00 C ATOM 270 CG LEU A 19 -2.602 -11.680 1.684 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.477 -10.334 2.382 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.101 -12.741 2.654 1.00 0.00 C ATOM 0 H LEU A 19 -1.404 -9.675 0.136 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.204 -11.215 -1.615 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.499 -11.193 0.822 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.712 -12.577 0.090 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.615 -11.976 1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.808 -10.428 3.237 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.074 -9.599 1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.460 -10.009 2.724 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.424 -12.803 3.506 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.099 -12.475 3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.138 -13.707 2.150 1.00 0.00 H new ATOM 284 N GLY A 20 -3.171 -8.284 -0.963 1.00 0.00 N ATOM 285 CA GLY A 20 -3.837 -6.996 -1.020 1.00 0.00 C ATOM 286 C GLY A 20 -4.322 -6.533 0.339 1.00 0.00 C ATOM 287 O GLY A 20 -5.418 -5.985 0.464 1.00 0.00 O ATOM 0 H GLY A 20 -2.166 -8.254 -1.134 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.152 -6.254 -1.430 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.684 -7.059 -1.703 1.00 0.00 H new ATOM 291 N THR A 21 -3.504 -6.754 1.364 1.00 0.00 N ATOM 292 CA THR A 21 -3.856 -6.358 2.722 1.00 0.00 C ATOM 293 C THR A 21 -2.736 -6.694 3.700 1.00 0.00 C ATOM 294 O THR A 21 -2.362 -7.857 3.856 1.00 0.00 O ATOM 295 CB THR A 21 -5.153 -7.044 3.189 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.422 -6.707 4.554 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.048 -8.555 3.046 1.00 0.00 C ATOM 0 H THR A 21 -2.593 -7.205 1.279 1.00 0.00 H new ATOM 0 HA THR A 21 -4.010 -5.279 2.707 1.00 0.00 H new ATOM 0 HB THR A 21 -5.971 -6.691 2.560 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.249 -7.146 4.842 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.976 -9.018 3.382 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.873 -8.810 2.001 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.220 -8.921 3.653 1.00 0.00 H new ATOM 305 N CYS A 22 -2.205 -5.669 4.358 1.00 0.00 N ATOM 306 CA CYS A 22 -1.127 -5.855 5.323 1.00 0.00 C ATOM 307 C CYS A 22 -1.522 -6.873 6.389 1.00 0.00 C ATOM 308 O CYS A 22 -2.677 -6.930 6.810 1.00 0.00 O ATOM 309 CB CYS A 22 -0.769 -4.522 5.982 1.00 0.00 C ATOM 310 SG CYS A 22 0.024 -3.327 4.859 1.00 0.00 S ATOM 0 H CYS A 22 -2.503 -4.701 4.241 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.255 -6.234 4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.676 -4.075 6.389 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.102 -4.712 6.823 1.00 0.00 H new ATOM 315 N SER A 23 -0.553 -7.673 6.822 1.00 0.00 N ATOM 316 CA SER A 23 -0.799 -8.691 7.837 1.00 0.00 C ATOM 317 C SER A 23 -1.193 -8.050 9.165 1.00 0.00 C ATOM 318 O SER A 23 -1.817 -8.687 10.014 1.00 0.00 O ATOM 319 CB SER A 23 0.444 -9.562 8.028 1.00 0.00 C ATOM 320 OG SER A 23 0.090 -10.879 8.413 1.00 0.00 O ATOM 0 H SER A 23 0.409 -7.636 6.486 1.00 0.00 H new ATOM 0 HA SER A 23 -1.624 -9.317 7.496 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.017 -9.592 7.101 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.089 -9.119 8.787 1.00 0.00 H new ATOM 0 HG SER A 23 0.902 -11.416 8.527 1.00 0.00 H new ATOM 326 N THR A 24 -0.825 -6.785 9.336 1.00 0.00 N ATOM 327 CA THR A 24 -1.138 -6.057 10.559 1.00 0.00 C ATOM 328 C THR A 24 -2.443 -5.281 10.419 1.00 0.00 C ATOM 329 O THR A 24 -3.043 -5.249 9.345 1.00 0.00 O ATOM 330 CB THR A 24 -0.010 -5.077 10.935 1.00 0.00 C ATOM 331 OG1 THR A 24 -0.232 -4.555 12.249 1.00 0.00 O ATOM 332 CG2 THR A 24 0.068 -3.933 9.935 1.00 0.00 C ATOM 0 H THR A 24 -0.310 -6.243 8.643 1.00 0.00 H new ATOM 0 HA THR A 24 -1.243 -6.800 11.350 1.00 0.00 H new ATOM 0 HB THR A 24 0.935 -5.620 10.916 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.490 -3.934 12.481 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.871 -3.254 10.221 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.267 -4.332 8.940 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.878 -3.392 9.926 1.00 0.00 H new ATOM 340 N GLN A 25 -2.876 -4.658 11.510 1.00 0.00 N ATOM 341 CA GLN A 25 -4.111 -3.882 11.507 1.00 0.00 C ATOM 342 C GLN A 25 -3.817 -2.390 11.625 1.00 0.00 C ATOM 343 O GLN A 25 -4.633 -1.625 12.137 1.00 0.00 O ATOM 344 CB GLN A 25 -5.020 -4.327 12.653 1.00 0.00 C ATOM 345 CG GLN A 25 -5.685 -5.674 12.416 1.00 0.00 C ATOM 346 CD GLN A 25 -5.016 -6.798 13.182 1.00 0.00 C ATOM 347 OE1 GLN A 25 -4.210 -7.548 12.629 1.00 0.00 O ATOM 348 NE2 GLN A 25 -5.346 -6.921 14.462 1.00 0.00 N ATOM 0 H GLN A 25 -2.391 -4.675 12.407 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.620 -4.059 10.559 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.435 -4.377 13.571 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.792 -3.573 12.807 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.733 -5.614 12.708 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.664 -5.903 11.350 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.018 -6.277 14.879 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.927 -7.659 15.028 1.00 0.00 H new ATOM 357 N GLY A 26 -2.645 -1.983 11.146 1.00 0.00 N ATOM 358 CA GLY A 26 -2.264 -0.584 11.209 1.00 0.00 C ATOM 359 C GLY A 26 -1.376 -0.173 10.051 1.00 0.00 C ATOM 360 O GLY A 26 -0.555 0.736 10.180 1.00 0.00 O ATOM 0 H GLY A 26 -1.953 -2.597 10.716 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.162 0.034 11.212 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.743 -0.394 12.148 1.00 0.00 H new ATOM 364 N CYS A 27 -1.537 -0.845 8.916 1.00 0.00 N ATOM 365 CA CYS A 27 -0.743 -0.547 7.731 1.00 0.00 C ATOM 366 C CYS A 27 -1.578 -0.701 6.463 1.00 0.00 C ATOM 367 O CYS A 27 -2.547 -1.460 6.432 1.00 0.00 O ATOM 368 CB CYS A 27 0.479 -1.466 7.665 1.00 0.00 C ATOM 369 SG CYS A 27 1.725 -1.140 8.954 1.00 0.00 S ATOM 0 H CYS A 27 -2.211 -1.600 8.792 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.408 0.488 7.800 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.147 -2.501 7.749 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.948 -1.360 6.687 1.00 0.00 H new ATOM 374 N THR A 28 -1.195 0.024 5.417 1.00 0.00 N ATOM 375 CA THR A 28 -1.908 -0.031 4.147 1.00 0.00 C ATOM 376 C THR A 28 -0.954 -0.322 2.993 1.00 0.00 C ATOM 377 O THR A 28 -0.020 0.438 2.739 1.00 0.00 O ATOM 378 CB THR A 28 -2.651 1.288 3.862 1.00 0.00 C ATOM 379 OG1 THR A 28 -2.625 2.125 5.024 1.00 0.00 O ATOM 380 CG2 THR A 28 -4.092 1.020 3.455 1.00 0.00 C ATOM 0 H THR A 28 -0.395 0.656 5.424 1.00 0.00 H new ATOM 0 HA THR A 28 -2.635 -0.839 4.228 1.00 0.00 H new ATOM 0 HB THR A 28 -2.146 1.794 3.039 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.098 2.962 4.835 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.597 1.966 3.259 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.108 0.407 2.554 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.606 0.495 4.260 1.00 0.00 H new ATOM 388 N CYS A 29 -1.197 -1.428 2.297 1.00 0.00 N ATOM 389 CA CYS A 29 -0.360 -1.821 1.169 1.00 0.00 C ATOM 390 C CYS A 29 -0.190 -0.664 0.189 1.00 0.00 C ATOM 391 O CYS A 29 -1.070 -0.399 -0.632 1.00 0.00 O ATOM 392 CB CYS A 29 -0.969 -3.027 0.452 1.00 0.00 C ATOM 393 SG CYS A 29 -1.178 -4.494 1.511 1.00 0.00 S ATOM 0 H CYS A 29 -1.966 -2.068 2.494 1.00 0.00 H new ATOM 0 HA CYS A 29 0.622 -2.094 1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.940 -2.743 0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.335 -3.291 -0.395 1.00 0.00 H new