USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 hydrogens (7 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.097) USER MOD Single : A 11 SER OG : rot 150:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.413 USER MOD Single : A 18 HIS : no HD1:sc= -8.33! C(o=-8.3!,f=-11!) USER MOD Single : A 19 SER OG : rot 45:sc= -0.766 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 28.748 33.838 31.391 1.00 0.00 N HETATM 2 CA PCA A 1 28.588 32.951 30.172 1.00 0.00 C HETATM 3 CB PCA A 1 30.016 32.755 29.637 1.00 0.00 C HETATM 4 CG PCA A 1 30.890 33.710 30.410 1.00 0.00 C HETATM 5 CD PCA A 1 29.953 34.356 31.405 1.00 0.00 C HETATM 6 OE PCA A 1 30.218 35.436 31.895 1.00 0.00 O HETATM 7 C PCA A 1 27.966 31.613 30.575 1.00 0.00 C HETATM 8 O PCA A 1 28.144 31.147 31.681 1.00 0.00 O HETATM 0 H2 PCA A 1 29.171 34.745 31.107 1.00 0.00 H new HETATM 0 HA PCA A 1 27.931 33.387 29.419 1.00 0.00 H new HETATM 0 HB2 PCA A 1 30.346 31.726 29.777 1.00 0.00 H new HETATM 0 HB3 PCA A 1 30.063 32.963 28.568 1.00 0.00 H new HETATM 0 HG2 PCA A 1 31.703 33.186 30.912 1.00 0.00 H new HETATM 0 HG3 PCA A 1 31.346 34.452 29.754 1.00 0.00 H new ATOM 16 N ARG A 2 27.230 30.996 29.685 1.00 0.00 N ATOM 17 CA ARG A 2 26.589 29.688 30.024 1.00 0.00 C ATOM 18 C ARG A 2 27.242 28.539 29.245 1.00 0.00 C ATOM 19 O ARG A 2 28.119 27.865 29.746 1.00 0.00 O ATOM 20 CB ARG A 2 25.113 29.853 29.645 1.00 0.00 C ATOM 21 CG ARG A 2 24.257 28.977 30.554 1.00 0.00 C ATOM 22 CD ARG A 2 24.502 27.486 30.268 1.00 0.00 C ATOM 23 NE ARG A 2 25.168 26.957 31.497 1.00 0.00 N ATOM 24 CZ ARG A 2 25.824 25.826 31.454 1.00 0.00 C ATOM 25 NH1 ARG A 2 25.180 24.695 31.577 1.00 0.00 N ATOM 26 NH2 ARG A 2 27.120 25.832 31.278 1.00 0.00 N ATOM 0 H ARG A 2 27.046 31.339 28.742 1.00 0.00 H new ATOM 0 HA ARG A 2 26.706 29.437 31.078 1.00 0.00 H new ATOM 0 HB2 ARG A 2 24.815 30.897 29.742 1.00 0.00 H new ATOM 0 HB3 ARG A 2 24.960 29.574 28.603 1.00 0.00 H new ATOM 0 HG2 ARG A 2 24.487 29.194 31.597 1.00 0.00 H new ATOM 0 HG3 ARG A 2 23.203 29.212 30.405 1.00 0.00 H new ATOM 0 HD2 ARG A 2 23.566 26.964 30.071 1.00 0.00 H new ATOM 0 HD3 ARG A 2 25.133 27.352 29.389 1.00 0.00 H new ATOM 0 HE ARG A 2 25.111 27.479 32.371 1.00 0.00 H new ATOM 0 HH11 ARG A 2 24.168 24.696 31.706 1.00 0.00 H new ATOM 0 HH12 ARG A 2 25.689 23.812 31.544 1.00 0.00 H new ATOM 0 HH21 ARG A 2 27.617 26.717 31.175 1.00 0.00 H new ATOM 0 HH22 ARG A 2 27.634 24.952 31.244 1.00 0.00 H new ATOM 40 N CYS A 3 26.827 28.307 28.027 1.00 0.00 N ATOM 41 CA CYS A 3 27.433 27.206 27.225 1.00 0.00 C ATOM 42 C CYS A 3 28.203 27.786 26.044 1.00 0.00 C ATOM 43 O CYS A 3 28.473 27.106 25.079 1.00 0.00 O ATOM 44 CB CYS A 3 26.255 26.360 26.736 1.00 0.00 C ATOM 45 SG CYS A 3 25.927 25.046 27.941 1.00 0.00 S ATOM 0 H CYS A 3 26.093 28.834 27.553 1.00 0.00 H new ATOM 0 HA CYS A 3 28.137 26.612 27.808 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.370 26.984 26.610 1.00 0.00 H new ATOM 0 HB3 CYS A 3 26.481 25.928 25.761 1.00 0.00 H new ATOM 50 N CYS A 4 28.561 29.041 26.106 1.00 0.00 N ATOM 51 CA CYS A 4 29.322 29.641 24.962 1.00 0.00 C ATOM 52 C CYS A 4 30.682 30.173 25.419 1.00 0.00 C ATOM 53 O CYS A 4 31.209 31.117 24.868 1.00 0.00 O ATOM 54 CB CYS A 4 28.450 30.764 24.428 1.00 0.00 C ATOM 55 SG CYS A 4 27.263 30.082 23.240 1.00 0.00 S ATOM 0 H CYS A 4 28.365 29.671 26.884 1.00 0.00 H new ATOM 0 HA CYS A 4 29.531 28.897 24.193 1.00 0.00 H new ATOM 0 HB2 CYS A 4 27.923 31.253 25.248 1.00 0.00 H new ATOM 0 HB3 CYS A 4 29.067 31.524 23.948 1.00 0.00 H new ATOM 60 N ASN A 5 31.258 29.565 26.416 1.00 0.00 N ATOM 61 CA ASN A 5 32.601 30.011 26.908 1.00 0.00 C ATOM 62 C ASN A 5 33.471 28.781 27.168 1.00 0.00 C ATOM 63 O ASN A 5 34.263 28.744 28.092 1.00 0.00 O ATOM 64 CB ASN A 5 32.323 30.773 28.206 1.00 0.00 C ATOM 65 CG ASN A 5 32.907 32.186 28.109 1.00 0.00 C ATOM 66 OD1 ASN A 5 33.614 32.624 28.993 1.00 0.00 O ATOM 67 ND2 ASN A 5 32.639 32.928 27.069 1.00 0.00 N ATOM 0 H ASN A 5 30.858 28.772 26.918 1.00 0.00 H new ATOM 0 HA ASN A 5 33.130 30.639 26.191 1.00 0.00 H new ATOM 0 HB2 ASN A 5 31.249 30.824 28.386 1.00 0.00 H new ATOM 0 HB3 ASN A 5 32.763 30.244 29.051 1.00 0.00 H new ATOM 0 HD21 ASN A 5 33.023 33.871 27.002 1.00 0.00 H new ATOM 0 HD22 ASN A 5 32.045 32.565 26.323 1.00 0.00 H new ATOM 74 N GLY A 6 33.317 27.775 26.351 1.00 0.00 N ATOM 75 CA GLY A 6 34.117 26.522 26.520 1.00 0.00 C ATOM 76 C GLY A 6 34.547 26.003 25.149 1.00 0.00 C ATOM 77 O GLY A 6 34.634 26.749 24.195 1.00 0.00 O ATOM 0 H GLY A 6 32.666 27.765 25.566 1.00 0.00 H new ATOM 0 HA2 GLY A 6 34.993 26.718 27.138 1.00 0.00 H new ATOM 0 HA3 GLY A 6 33.525 25.767 27.037 1.00 0.00 H new ATOM 81 N ARG A 7 34.825 24.728 25.045 1.00 0.00 N ATOM 82 CA ARG A 7 35.264 24.160 23.732 1.00 0.00 C ATOM 83 C ARG A 7 34.065 23.654 22.919 1.00 0.00 C ATOM 84 O ARG A 7 33.925 23.963 21.752 1.00 0.00 O ATOM 85 CB ARG A 7 36.199 22.991 24.083 1.00 0.00 C ATOM 86 CG ARG A 7 37.569 23.525 24.517 1.00 0.00 C ATOM 87 CD ARG A 7 38.597 22.386 24.512 1.00 0.00 C ATOM 88 NE ARG A 7 39.110 22.334 23.111 1.00 0.00 N ATOM 89 CZ ARG A 7 40.376 22.109 22.896 1.00 0.00 C ATOM 90 NH1 ARG A 7 40.868 20.920 23.114 1.00 0.00 N ATOM 91 NH2 ARG A 7 41.136 23.074 22.454 1.00 0.00 N ATOM 0 H ARG A 7 34.767 24.056 25.810 1.00 0.00 H new ATOM 0 HA ARG A 7 35.759 24.914 23.121 1.00 0.00 H new ATOM 0 HB2 ARG A 7 35.763 22.394 24.883 1.00 0.00 H new ATOM 0 HB3 ARG A 7 36.312 22.334 23.221 1.00 0.00 H new ATOM 0 HG2 ARG A 7 37.890 24.319 23.843 1.00 0.00 H new ATOM 0 HG3 ARG A 7 37.500 23.961 25.514 1.00 0.00 H new ATOM 0 HD2 ARG A 7 39.403 22.579 25.220 1.00 0.00 H new ATOM 0 HD3 ARG A 7 38.139 21.440 24.800 1.00 0.00 H new ATOM 0 HE ARG A 7 38.473 22.474 22.326 1.00 0.00 H new ATOM 0 HH11 ARG A 7 40.263 20.172 23.451 1.00 0.00 H new ATOM 0 HH12 ARG A 7 41.858 20.739 22.947 1.00 0.00 H new ATOM 0 HH21 ARG A 7 40.738 23.997 22.279 1.00 0.00 H new ATOM 0 HH22 ARG A 7 42.127 22.905 22.284 1.00 0.00 H new ATOM 105 N ARG A 8 33.206 22.866 23.516 1.00 0.00 N ATOM 106 CA ARG A 8 32.032 22.335 22.758 1.00 0.00 C ATOM 107 C ARG A 8 30.840 23.294 22.860 1.00 0.00 C ATOM 108 O ARG A 8 30.370 23.815 21.869 1.00 0.00 O ATOM 109 CB ARG A 8 31.701 20.987 23.410 1.00 0.00 C ATOM 110 CG ARG A 8 32.774 19.950 23.044 1.00 0.00 C ATOM 111 CD ARG A 8 32.136 18.560 22.948 1.00 0.00 C ATOM 112 NE ARG A 8 33.245 17.600 23.231 1.00 0.00 N ATOM 113 CZ ARG A 8 32.980 16.422 23.724 1.00 0.00 C ATOM 114 NH1 ARG A 8 32.691 15.434 22.922 1.00 0.00 N ATOM 115 NH2 ARG A 8 33.010 16.240 25.018 1.00 0.00 N ATOM 0 H ARG A 8 33.266 22.569 24.490 1.00 0.00 H new ATOM 0 HA ARG A 8 32.253 22.227 21.696 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.647 21.101 24.493 1.00 0.00 H new ATOM 0 HB3 ARG A 8 30.722 20.643 23.077 1.00 0.00 H new ATOM 0 HG2 ARG A 8 33.240 20.214 22.094 1.00 0.00 H new ATOM 0 HG3 ARG A 8 33.563 19.948 23.796 1.00 0.00 H new ATOM 0 HD2 ARG A 8 31.325 18.448 23.668 1.00 0.00 H new ATOM 0 HD3 ARG A 8 31.710 18.390 21.959 1.00 0.00 H new ATOM 0 HE ARG A 8 34.211 17.866 23.038 1.00 0.00 H new ATOM 0 HH11 ARG A 8 32.673 15.584 21.913 1.00 0.00 H new ATOM 0 HH12 ARG A 8 32.483 14.511 23.304 1.00 0.00 H new ATOM 0 HH21 ARG A 8 33.240 17.017 25.637 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.804 15.321 25.409 1.00 0.00 H new ATOM 129 N GLY A 9 30.342 23.530 24.050 1.00 0.00 N ATOM 130 CA GLY A 9 29.173 24.451 24.205 1.00 0.00 C ATOM 131 C GLY A 9 27.882 23.649 24.431 1.00 0.00 C ATOM 132 O GLY A 9 26.838 24.207 24.716 1.00 0.00 O ATOM 0 H GLY A 9 30.694 23.126 24.918 1.00 0.00 H new ATOM 0 HA2 GLY A 9 29.342 25.124 25.046 1.00 0.00 H new ATOM 0 HA3 GLY A 9 29.071 25.072 23.315 1.00 0.00 H new ATOM 136 N CYS A 10 27.942 22.348 24.334 1.00 0.00 N ATOM 137 CA CYS A 10 26.732 21.512 24.559 1.00 0.00 C ATOM 138 C CYS A 10 26.895 20.774 25.880 1.00 0.00 C ATOM 139 O CYS A 10 27.319 19.635 25.932 1.00 0.00 O ATOM 140 CB CYS A 10 26.684 20.531 23.388 1.00 0.00 C ATOM 141 SG CYS A 10 26.800 21.441 21.826 1.00 0.00 S ATOM 0 H CYS A 10 28.788 21.825 24.106 1.00 0.00 H new ATOM 0 HA CYS A 10 25.813 22.096 24.610 1.00 0.00 H new ATOM 0 HB2 CYS A 10 27.503 19.816 23.466 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.757 19.958 23.419 1.00 0.00 H new ATOM 146 N SER A 11 26.573 21.444 26.945 1.00 0.00 N ATOM 147 CA SER A 11 26.707 20.839 28.307 1.00 0.00 C ATOM 148 C SER A 11 25.450 20.032 28.641 1.00 0.00 C ATOM 149 O SER A 11 25.530 18.983 29.247 1.00 0.00 O ATOM 150 CB SER A 11 26.865 22.045 29.248 1.00 0.00 C ATOM 151 OG SER A 11 26.515 21.682 30.578 1.00 0.00 O ATOM 0 H SER A 11 26.217 22.400 26.936 1.00 0.00 H new ATOM 0 HA SER A 11 27.548 20.151 28.390 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.894 22.404 29.220 1.00 0.00 H new ATOM 0 HB3 SER A 11 26.232 22.865 28.909 1.00 0.00 H new ATOM 0 HG SER A 11 27.034 22.220 31.211 1.00 0.00 H new ATOM 157 N SER A 12 24.297 20.489 28.228 1.00 0.00 N ATOM 158 CA SER A 12 23.048 19.719 28.506 1.00 0.00 C ATOM 159 C SER A 12 22.099 19.820 27.298 1.00 0.00 C ATOM 160 O SER A 12 22.531 19.878 26.163 1.00 0.00 O ATOM 161 CB SER A 12 22.444 20.429 29.720 1.00 0.00 C ATOM 162 OG SER A 12 21.230 19.785 30.095 1.00 0.00 O ATOM 0 H SER A 12 24.166 21.359 27.712 1.00 0.00 H new ATOM 0 HA SER A 12 23.225 18.659 28.686 1.00 0.00 H new ATOM 0 HB2 SER A 12 23.148 20.412 30.552 1.00 0.00 H new ATOM 0 HB3 SER A 12 22.254 21.476 29.484 1.00 0.00 H new ATOM 0 HG SER A 12 20.845 20.240 30.873 1.00 0.00 H new ATOM 168 N ARG A 13 20.814 19.887 27.539 1.00 0.00 N ATOM 169 CA ARG A 13 19.836 20.031 26.416 1.00 0.00 C ATOM 170 C ARG A 13 19.449 21.513 26.270 1.00 0.00 C ATOM 171 O ARG A 13 18.835 21.918 25.302 1.00 0.00 O ATOM 172 CB ARG A 13 18.626 19.185 26.831 1.00 0.00 C ATOM 173 CG ARG A 13 19.064 17.745 27.150 1.00 0.00 C ATOM 174 CD ARG A 13 18.659 16.817 25.999 1.00 0.00 C ATOM 175 NE ARG A 13 19.795 16.883 25.029 1.00 0.00 N ATOM 176 CZ ARG A 13 19.835 16.058 24.016 1.00 0.00 C ATOM 177 NH1 ARG A 13 18.865 16.068 23.137 1.00 0.00 N ATOM 178 NH2 ARG A 13 20.835 15.231 23.892 1.00 0.00 N ATOM 0 H ARG A 13 20.398 19.848 28.469 1.00 0.00 H new ATOM 0 HA ARG A 13 20.237 19.704 25.456 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.146 19.628 27.704 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.887 19.178 26.030 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.143 17.707 27.299 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.602 17.411 28.079 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.500 15.798 26.351 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.727 17.144 25.538 1.00 0.00 H new ATOM 0 HE ARG A 13 20.537 17.571 25.158 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.085 16.717 23.245 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.889 15.427 22.344 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.584 15.229 24.585 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.869 14.586 23.102 1.00 0.00 H new ATOM 192 N TRP A 14 19.818 22.317 27.235 1.00 0.00 N ATOM 193 CA TRP A 14 19.498 23.773 27.202 1.00 0.00 C ATOM 194 C TRP A 14 20.468 24.537 26.308 1.00 0.00 C ATOM 195 O TRP A 14 20.156 25.585 25.823 1.00 0.00 O ATOM 196 CB TRP A 14 19.682 24.223 28.647 1.00 0.00 C ATOM 197 CG TRP A 14 19.458 25.702 28.754 1.00 0.00 C ATOM 198 CD1 TRP A 14 18.323 26.272 29.194 1.00 0.00 C ATOM 199 CD2 TRP A 14 20.363 26.795 28.419 1.00 0.00 C ATOM 200 NE1 TRP A 14 18.476 27.651 29.175 1.00 0.00 N ATOM 201 CE2 TRP A 14 19.714 28.019 28.696 1.00 0.00 C ATOM 202 CE3 TRP A 14 21.676 26.840 27.913 1.00 0.00 C ATOM 203 CZ2 TRP A 14 20.346 29.244 28.474 1.00 0.00 C ATOM 204 CZ3 TRP A 14 22.311 28.064 27.688 1.00 0.00 C ATOM 205 CH2 TRP A 14 21.650 29.268 27.967 1.00 0.00 C ATOM 0 H TRP A 14 20.338 22.017 28.060 1.00 0.00 H new ATOM 0 HA TRP A 14 18.499 23.958 26.808 1.00 0.00 H new ATOM 0 HB2 TRP A 14 18.983 23.693 29.294 1.00 0.00 H new ATOM 0 HB3 TRP A 14 20.686 23.973 28.990 1.00 0.00 H new ATOM 0 HD1 TRP A 14 17.436 25.743 29.511 1.00 0.00 H new ATOM 0 HE1 TRP A 14 17.760 28.311 29.478 1.00 0.00 H new ATOM 0 HE3 TRP A 14 22.197 25.919 27.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 19.831 30.168 28.692 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 23.317 28.083 27.297 1.00 0.00 H new ATOM 0 HH2 TRP A 14 22.146 30.211 27.791 1.00 0.00 H new ATOM 216 N CYS A 15 21.650 24.064 26.098 1.00 0.00 N ATOM 217 CA CYS A 15 22.574 24.879 25.261 1.00 0.00 C ATOM 218 C CYS A 15 22.338 24.610 23.770 1.00 0.00 C ATOM 219 O CYS A 15 23.204 24.137 23.059 1.00 0.00 O ATOM 220 CB CYS A 15 23.991 24.472 25.680 1.00 0.00 C ATOM 221 SG CYS A 15 24.084 24.360 27.486 1.00 0.00 S ATOM 0 H CYS A 15 22.017 23.180 26.451 1.00 0.00 H new ATOM 0 HA CYS A 15 22.412 25.947 25.409 1.00 0.00 H new ATOM 0 HB2 CYS A 15 24.252 23.513 25.232 1.00 0.00 H new ATOM 0 HB3 CYS A 15 24.713 25.202 25.313 1.00 0.00 H new ATOM 226 N ARG A 16 21.158 24.927 23.300 1.00 0.00 N ATOM 227 CA ARG A 16 20.818 24.725 21.858 1.00 0.00 C ATOM 228 C ARG A 16 19.964 25.913 21.371 1.00 0.00 C ATOM 229 O ARG A 16 20.305 26.592 20.420 1.00 0.00 O ATOM 230 CB ARG A 16 20.002 23.417 21.782 1.00 0.00 C ATOM 231 CG ARG A 16 20.537 22.372 22.773 1.00 0.00 C ATOM 232 CD ARG A 16 21.773 21.682 22.175 1.00 0.00 C ATOM 233 NE ARG A 16 21.392 20.251 22.033 1.00 0.00 N ATOM 234 CZ ARG A 16 21.054 19.773 20.864 1.00 0.00 C ATOM 235 NH1 ARG A 16 21.983 19.391 20.024 1.00 0.00 N ATOM 236 NH2 ARG A 16 19.792 19.696 20.536 1.00 0.00 N ATOM 0 H ARG A 16 20.405 25.323 23.863 1.00 0.00 H new ATOM 0 HA ARG A 16 21.709 24.664 21.233 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.954 23.625 21.999 1.00 0.00 H new ATOM 0 HB3 ARG A 16 20.044 23.017 20.769 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.796 22.851 23.717 1.00 0.00 H new ATOM 0 HG3 ARG A 16 19.765 21.634 22.991 1.00 0.00 H new ATOM 0 HD2 ARG A 16 22.038 22.116 21.211 1.00 0.00 H new ATOM 0 HD3 ARG A 16 22.640 21.796 22.825 1.00 0.00 H new ATOM 0 HE ARG A 16 21.394 19.641 22.850 1.00 0.00 H new ATOM 0 HH11 ARG A 16 22.967 19.467 20.283 1.00 0.00 H new ATOM 0 HH12 ARG A 16 21.723 19.018 19.111 1.00 0.00 H new ATOM 0 HH21 ARG A 16 19.075 20.008 21.191 1.00 0.00 H new ATOM 0 HH22 ARG A 16 19.524 19.324 19.625 1.00 0.00 H new ATOM 250 N ASP A 17 18.856 26.167 22.032 1.00 0.00 N ATOM 251 CA ASP A 17 17.960 27.304 21.627 1.00 0.00 C ATOM 252 C ASP A 17 18.328 28.604 22.364 1.00 0.00 C ATOM 253 O ASP A 17 17.521 29.512 22.463 1.00 0.00 O ATOM 254 CB ASP A 17 16.551 26.853 22.042 1.00 0.00 C ATOM 255 CG ASP A 17 16.016 25.830 21.043 1.00 0.00 C ATOM 256 OD1 ASP A 17 16.257 24.656 21.249 1.00 0.00 O ATOM 257 OD2 ASP A 17 15.372 26.237 20.095 1.00 0.00 O ATOM 0 H ASP A 17 18.532 25.633 22.839 1.00 0.00 H new ATOM 0 HA ASP A 17 18.046 27.519 20.562 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.579 26.418 23.041 1.00 0.00 H new ATOM 0 HB3 ASP A 17 15.883 27.713 22.087 1.00 0.00 H new ATOM 262 N HIS A 18 19.527 28.709 22.880 1.00 0.00 N ATOM 263 CA HIS A 18 19.930 29.956 23.612 1.00 0.00 C ATOM 264 C HIS A 18 21.399 30.263 23.321 1.00 0.00 C ATOM 265 O HIS A 18 21.742 31.321 22.837 1.00 0.00 O ATOM 266 CB HIS A 18 19.758 29.697 25.134 1.00 0.00 C ATOM 267 CG HIS A 18 18.731 28.632 25.442 1.00 0.00 C ATOM 268 ND1 HIS A 18 18.819 27.357 24.938 1.00 0.00 N ATOM 269 CD2 HIS A 18 17.618 28.629 26.243 1.00 0.00 C ATOM 270 CE1 HIS A 18 17.797 26.645 25.429 1.00 0.00 C ATOM 271 NE2 HIS A 18 17.025 27.371 26.229 1.00 0.00 N ATOM 0 H HIS A 18 20.246 27.987 22.828 1.00 0.00 H new ATOM 0 HA HIS A 18 19.315 30.798 23.293 1.00 0.00 H new ATOM 0 HB2 HIS A 18 20.718 29.401 25.557 1.00 0.00 H new ATOM 0 HB3 HIS A 18 19.467 30.626 25.624 1.00 0.00 H new ATOM 0 HD2 HIS A 18 17.255 29.479 26.802 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.621 25.604 25.201 1.00 0.00 H new ATOM 0 HE2 HIS A 18 16.184 27.073 26.723 1.00 0.00 H new ATOM 279 N SER A 19 22.274 29.337 23.618 1.00 0.00 N ATOM 280 CA SER A 19 23.723 29.570 23.368 1.00 0.00 C ATOM 281 C SER A 19 24.079 29.131 21.951 1.00 0.00 C ATOM 282 O SER A 19 24.042 27.951 21.641 1.00 0.00 O ATOM 283 CB SER A 19 24.459 28.696 24.388 1.00 0.00 C ATOM 284 OG SER A 19 23.830 27.417 24.477 1.00 0.00 O ATOM 0 H SER A 19 22.045 28.429 24.023 1.00 0.00 H new ATOM 0 HA SER A 19 23.992 30.622 23.466 1.00 0.00 H new ATOM 0 HB2 SER A 19 25.502 28.578 24.093 1.00 0.00 H new ATOM 0 HB3 SER A 19 24.456 29.181 25.364 1.00 0.00 H new ATOM 0 HG SER A 19 23.631 27.087 23.576 1.00 0.00 H new ATOM 290 N ARG A 20 24.427 30.055 21.092 1.00 0.00 N ATOM 291 CA ARG A 20 24.794 29.680 19.691 1.00 0.00 C ATOM 292 C ARG A 20 26.160 28.977 19.680 1.00 0.00 C ATOM 293 O ARG A 20 27.096 29.410 19.030 1.00 0.00 O ATOM 294 CB ARG A 20 24.852 31.003 18.920 1.00 0.00 C ATOM 295 CG ARG A 20 23.428 31.479 18.612 1.00 0.00 C ATOM 296 CD ARG A 20 23.408 33.006 18.489 1.00 0.00 C ATOM 297 NE ARG A 20 22.261 33.302 17.582 1.00 0.00 N ATOM 298 CZ ARG A 20 22.434 34.047 16.527 1.00 0.00 C ATOM 299 NH1 ARG A 20 22.849 35.278 16.663 1.00 0.00 N ATOM 300 NH2 ARG A 20 22.186 33.557 15.342 1.00 0.00 N ATOM 0 H ARG A 20 24.473 31.053 21.299 1.00 0.00 H new ATOM 0 HA ARG A 20 24.078 28.991 19.243 1.00 0.00 H new ATOM 0 HB2 ARG A 20 25.379 31.755 19.507 1.00 0.00 H new ATOM 0 HB3 ARG A 20 25.411 30.872 17.994 1.00 0.00 H new ATOM 0 HG2 ARG A 20 23.075 31.025 17.686 1.00 0.00 H new ATOM 0 HG3 ARG A 20 22.749 31.159 19.402 1.00 0.00 H new ATOM 0 HD2 ARG A 20 23.275 33.479 19.462 1.00 0.00 H new ATOM 0 HD3 ARG A 20 24.345 33.382 18.077 1.00 0.00 H new ATOM 0 HE ARG A 20 21.338 32.920 17.788 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.037 35.653 17.593 1.00 0.00 H new ATOM 0 HH12 ARG A 20 22.986 35.864 15.839 1.00 0.00 H new ATOM 0 HH21 ARG A 20 21.859 32.596 15.246 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.320 34.136 14.513 1.00 0.00 H new ATOM 314 N CYS A 21 26.274 27.897 20.404 1.00 0.00 N ATOM 315 CA CYS A 21 27.559 27.143 20.465 1.00 0.00 C ATOM 316 C CYS A 21 27.255 25.650 20.590 1.00 0.00 C ATOM 317 O CYS A 21 27.655 25.000 21.542 1.00 0.00 O ATOM 318 CB CYS A 21 28.275 27.651 21.726 1.00 0.00 C ATOM 319 SG CYS A 21 28.410 29.459 21.694 1.00 0.00 S ATOM 0 H CYS A 21 25.520 27.499 20.964 1.00 0.00 H new ATOM 0 HA CYS A 21 28.173 27.288 19.576 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.727 27.337 22.614 1.00 0.00 H new ATOM 0 HB3 CYS A 21 29.268 27.207 21.791 1.00 0.00 H new ATOM 324 N CYS A 22 26.543 25.105 19.640 1.00 0.00 N ATOM 325 CA CYS A 22 26.197 23.652 19.691 1.00 0.00 C ATOM 326 C CYS A 22 25.857 23.150 18.276 1.00 0.00 C ATOM 327 O CYS A 22 26.562 23.521 17.351 1.00 0.00 O ATOM 328 CB CYS A 22 24.976 23.558 20.629 1.00 0.00 C ATOM 329 SG CYS A 22 24.887 21.900 21.366 1.00 0.00 S ATOM 330 OXT CYS A 22 24.899 22.410 18.137 1.00 0.00 O ATOM 0 H CYS A 22 26.184 25.605 18.827 1.00 0.00 H new ATOM 0 HA CYS A 22 27.019 23.036 20.055 1.00 0.00 H new ATOM 0 HB2 CYS A 22 25.051 24.311 21.414 1.00 0.00 H new ATOM 0 HB3 CYS A 22 24.062 23.767 20.073 1.00 0.00 H new TER 335 CYS A 22