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= -0.159 K(o=-0.16,f=-1.1) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 28:sc= 0.594 USER MOD Single : A 18 HIS : no HD1:sc= -8.28! C(o=-8.3!,f=-11!) USER MOD Single : A 19 SER OG : rot -61:sc= -0.692 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 30.853 27.693 31.324 1.00 0.00 N HETATM 2 CA PCA A 1 30.969 27.585 29.813 1.00 0.00 C HETATM 3 CB PCA A 1 32.452 27.263 29.552 1.00 0.00 C HETATM 4 CG PCA A 1 33.094 27.078 30.906 1.00 0.00 C HETATM 5 CD PCA A 1 31.972 27.319 31.890 1.00 0.00 C HETATM 6 OE PCA A 1 32.048 26.900 33.029 1.00 0.00 O HETATM 7 C PCA A 1 30.070 26.458 29.299 1.00 0.00 C HETATM 8 O PCA A 1 29.531 25.691 30.071 1.00 0.00 O HETATM 0 H2 PCA A 1 31.466 28.460 31.665 1.00 0.00 H new HETATM 0 HA PCA A 1 30.657 28.496 29.303 1.00 0.00 H new HETATM 0 HB2 PCA A 1 32.553 26.361 28.948 1.00 0.00 H new HETATM 0 HB3 PCA A 1 32.934 28.071 29.001 1.00 0.00 H new HETATM 0 HG2 PCA A 1 33.510 26.076 31.015 1.00 0.00 H new HETATM 0 HG3 PCA A 1 33.913 27.781 31.057 1.00 0.00 H new ATOM 16 N ARG A 2 29.890 26.348 28.002 1.00 0.00 N ATOM 17 CA ARG A 2 29.024 25.264 27.471 1.00 0.00 C ATOM 18 C ARG A 2 29.450 24.879 26.044 1.00 0.00 C ATOM 19 O ARG A 2 30.622 24.771 25.748 1.00 0.00 O ATOM 20 CB ARG A 2 27.602 25.836 27.515 1.00 0.00 C ATOM 21 CG ARG A 2 26.623 24.731 27.932 1.00 0.00 C ATOM 22 CD ARG A 2 25.697 25.266 29.026 1.00 0.00 C ATOM 23 NE ARG A 2 24.806 24.125 29.387 1.00 0.00 N ATOM 24 CZ ARG A 2 24.227 24.101 30.559 1.00 0.00 C ATOM 25 NH1 ARG A 2 23.378 25.035 30.882 1.00 0.00 N ATOM 26 NH2 ARG A 2 24.504 23.144 31.399 1.00 0.00 N ATOM 0 H ARG A 2 30.305 26.960 27.300 1.00 0.00 H new ATOM 0 HA ARG A 2 29.097 24.346 28.054 1.00 0.00 H new ATOM 0 HB2 ARG A 2 27.553 26.666 28.220 1.00 0.00 H new ATOM 0 HB3 ARG A 2 27.327 26.232 26.537 1.00 0.00 H new ATOM 0 HG2 ARG A 2 26.038 24.403 27.072 1.00 0.00 H new ATOM 0 HG3 ARG A 2 27.171 23.862 28.296 1.00 0.00 H new ATOM 0 HD2 ARG A 2 26.267 25.608 29.890 1.00 0.00 H new ATOM 0 HD3 ARG A 2 25.119 26.118 28.669 1.00 0.00 H new ATOM 0 HE ARG A 2 24.649 23.367 28.723 1.00 0.00 H new ATOM 0 HH11 ARG A 2 23.166 25.783 30.221 1.00 0.00 H new ATOM 0 HH12 ARG A 2 22.925 25.019 31.796 1.00 0.00 H new ATOM 0 HH21 ARG A 2 25.171 22.416 31.141 1.00 0.00 H new ATOM 0 HH22 ARG A 2 24.054 23.123 32.314 1.00 0.00 H new ATOM 40 N CYS A 3 28.509 24.651 25.168 1.00 0.00 N ATOM 41 CA CYS A 3 28.854 24.232 23.767 1.00 0.00 C ATOM 42 C CYS A 3 29.187 25.425 22.860 1.00 0.00 C ATOM 43 O CYS A 3 28.769 25.471 21.719 1.00 0.00 O ATOM 44 CB CYS A 3 27.604 23.518 23.250 1.00 0.00 C ATOM 45 SG CYS A 3 27.003 22.339 24.485 1.00 0.00 S ATOM 0 H CYS A 3 27.510 24.736 25.358 1.00 0.00 H new ATOM 0 HA CYS A 3 29.743 23.601 23.763 1.00 0.00 H new ATOM 0 HB2 CYS A 3 26.826 24.248 23.024 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.832 22.997 22.320 1.00 0.00 H new ATOM 50 N CYS A 4 29.951 26.374 23.334 1.00 0.00 N ATOM 51 CA CYS A 4 30.320 27.541 22.461 1.00 0.00 C ATOM 52 C CYS A 4 31.707 28.087 22.834 1.00 0.00 C ATOM 53 O CYS A 4 32.050 29.205 22.502 1.00 0.00 O ATOM 54 CB CYS A 4 29.249 28.603 22.694 1.00 0.00 C ATOM 55 SG CYS A 4 27.890 28.374 21.509 1.00 0.00 S ATOM 0 H CYS A 4 30.335 26.397 24.279 1.00 0.00 H new ATOM 0 HA CYS A 4 30.368 27.246 21.413 1.00 0.00 H new ATOM 0 HB2 CYS A 4 28.870 28.534 23.714 1.00 0.00 H new ATOM 0 HB3 CYS A 4 29.679 29.598 22.581 1.00 0.00 H new ATOM 60 N ASN A 5 32.505 27.297 23.503 1.00 0.00 N ATOM 61 CA ASN A 5 33.883 27.736 23.876 1.00 0.00 C ATOM 62 C ASN A 5 34.840 26.566 23.658 1.00 0.00 C ATOM 63 O ASN A 5 35.808 26.387 24.369 1.00 0.00 O ATOM 64 CB ASN A 5 33.805 28.107 25.357 1.00 0.00 C ATOM 65 CG ASN A 5 34.425 29.487 25.578 1.00 0.00 C ATOM 66 OD1 ASN A 5 35.318 29.895 24.864 1.00 0.00 O ATOM 67 ND2 ASN A 5 33.982 30.234 26.546 1.00 0.00 N ATOM 0 H ASN A 5 32.258 26.356 23.810 1.00 0.00 H new ATOM 0 HA ASN A 5 34.240 28.578 23.283 1.00 0.00 H new ATOM 0 HB2 ASN A 5 32.766 28.108 25.687 1.00 0.00 H new ATOM 0 HB3 ASN A 5 34.329 27.362 25.956 1.00 0.00 H new ATOM 0 HD21 ASN A 5 34.385 31.158 26.702 1.00 0.00 H new ATOM 0 HD22 ASN A 5 33.232 29.896 27.149 1.00 0.00 H new ATOM 74 N GLY A 6 34.552 25.760 22.671 1.00 0.00 N ATOM 75 CA GLY A 6 35.417 24.581 22.375 1.00 0.00 C ATOM 76 C GLY A 6 35.022 23.977 21.026 1.00 0.00 C ATOM 77 O GLY A 6 34.580 24.674 20.134 1.00 0.00 O ATOM 0 H GLY A 6 33.748 25.869 22.052 1.00 0.00 H new ATOM 0 HA2 GLY A 6 36.465 24.882 22.357 1.00 0.00 H new ATOM 0 HA3 GLY A 6 35.313 23.835 23.163 1.00 0.00 H new ATOM 81 N ARG A 7 35.179 22.688 20.870 1.00 0.00 N ATOM 82 CA ARG A 7 34.823 22.037 19.571 1.00 0.00 C ATOM 83 C ARG A 7 33.569 21.152 19.703 1.00 0.00 C ATOM 84 O ARG A 7 33.438 20.154 19.024 1.00 0.00 O ATOM 85 CB ARG A 7 36.047 21.188 19.205 1.00 0.00 C ATOM 86 CG ARG A 7 37.189 22.096 18.732 1.00 0.00 C ATOM 87 CD ARG A 7 38.529 21.519 19.191 1.00 0.00 C ATOM 88 NE ARG A 7 39.522 22.012 18.191 1.00 0.00 N ATOM 89 CZ ARG A 7 40.385 22.940 18.531 1.00 0.00 C ATOM 90 NH1 ARG A 7 40.081 24.212 18.386 1.00 0.00 N ATOM 91 NH2 ARG A 7 41.539 22.582 19.021 1.00 0.00 N ATOM 0 H ARG A 7 35.539 22.056 21.586 1.00 0.00 H new ATOM 0 HA ARG A 7 34.586 22.777 18.807 1.00 0.00 H new ATOM 0 HB2 ARG A 7 36.368 20.605 20.069 1.00 0.00 H new ATOM 0 HB3 ARG A 7 35.786 20.478 18.420 1.00 0.00 H new ATOM 0 HG2 ARG A 7 37.172 22.182 17.646 1.00 0.00 H new ATOM 0 HG3 ARG A 7 37.058 23.101 19.134 1.00 0.00 H new ATOM 0 HD2 ARG A 7 38.781 21.856 20.197 1.00 0.00 H new ATOM 0 HD3 ARG A 7 38.502 20.430 19.217 1.00 0.00 H new ATOM 0 HE ARG A 7 39.529 21.628 17.246 1.00 0.00 H new ATOM 0 HH11 ARG A 7 39.172 24.479 18.008 1.00 0.00 H new ATOM 0 HH12 ARG A 7 40.754 24.931 18.651 1.00 0.00 H new ATOM 0 HH21 ARG A 7 41.760 21.593 19.135 1.00 0.00 H new ATOM 0 HH22 ARG A 7 42.221 23.291 19.290 1.00 0.00 H new ATOM 105 N ARG A 8 32.647 21.502 20.567 1.00 0.00 N ATOM 106 CA ARG A 8 31.411 20.664 20.718 1.00 0.00 C ATOM 107 C ARG A 8 30.239 21.306 19.959 1.00 0.00 C ATOM 108 O ARG A 8 29.666 20.697 19.080 1.00 0.00 O ATOM 109 CB ARG A 8 31.132 20.604 22.224 1.00 0.00 C ATOM 110 CG ARG A 8 31.122 19.141 22.690 1.00 0.00 C ATOM 111 CD ARG A 8 32.539 18.555 22.584 1.00 0.00 C ATOM 112 NE ARG A 8 32.370 17.085 22.764 1.00 0.00 N ATOM 113 CZ ARG A 8 32.833 16.259 21.870 1.00 0.00 C ATOM 114 NH1 ARG A 8 32.101 15.924 20.850 1.00 0.00 N ATOM 115 NH2 ARG A 8 34.027 15.771 22.012 1.00 0.00 N ATOM 0 H ARG A 8 32.693 22.323 21.170 1.00 0.00 H new ATOM 0 HA ARG A 8 31.540 19.664 20.304 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.893 21.164 22.767 1.00 0.00 H new ATOM 0 HB3 ARG A 8 30.173 21.073 22.445 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.768 19.079 23.719 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.431 18.559 22.080 1.00 0.00 H new ATOM 0 HD2 ARG A 8 32.988 18.784 21.618 1.00 0.00 H new ATOM 0 HD3 ARG A 8 33.195 18.972 23.348 1.00 0.00 H new ATOM 0 HE ARG A 8 31.891 16.725 23.589 1.00 0.00 H new ATOM 0 HH11 ARG A 8 31.162 16.308 20.748 1.00 0.00 H new ATOM 0 HH12 ARG A 8 32.466 15.277 20.151 1.00 0.00 H new ATOM 0 HH21 ARG A 8 34.593 16.035 22.818 1.00 0.00 H new ATOM 0 HH22 ARG A 8 34.399 15.123 21.318 1.00 0.00 H new ATOM 129 N GLY A 9 29.880 22.522 20.290 1.00 0.00 N ATOM 130 CA GLY A 9 28.751 23.202 19.584 1.00 0.00 C ATOM 131 C GLY A 9 27.411 22.645 20.062 1.00 0.00 C ATOM 132 O GLY A 9 26.583 23.364 20.590 1.00 0.00 O ATOM 0 H GLY A 9 30.323 23.075 21.023 1.00 0.00 H new ATOM 0 HA2 GLY A 9 28.792 24.275 19.768 1.00 0.00 H new ATOM 0 HA3 GLY A 9 28.848 23.059 18.508 1.00 0.00 H new ATOM 136 N CYS A 10 27.201 21.366 19.910 1.00 0.00 N ATOM 137 CA CYS A 10 25.925 20.751 20.368 1.00 0.00 C ATOM 138 C CYS A 10 26.235 19.514 21.197 1.00 0.00 C ATOM 139 O CYS A 10 26.413 18.423 20.698 1.00 0.00 O ATOM 140 CB CYS A 10 25.172 20.377 19.098 1.00 0.00 C ATOM 141 SG CYS A 10 23.744 21.476 18.882 1.00 0.00 S ATOM 0 H CYS A 10 27.864 20.717 19.485 1.00 0.00 H new ATOM 0 HA CYS A 10 25.334 21.424 20.990 1.00 0.00 H new ATOM 0 HB2 CYS A 10 25.835 20.453 18.236 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.839 19.340 19.154 1.00 0.00 H new ATOM 146 N SER A 11 26.322 19.704 22.468 1.00 0.00 N ATOM 147 CA SER A 11 26.640 18.577 23.400 1.00 0.00 C ATOM 148 C SER A 11 25.357 17.843 23.810 1.00 0.00 C ATOM 149 O SER A 11 25.352 16.641 23.980 1.00 0.00 O ATOM 150 CB SER A 11 27.295 19.260 24.607 1.00 0.00 C ATOM 151 OG SER A 11 27.762 18.284 25.527 1.00 0.00 O ATOM 0 H SER A 11 26.186 20.607 22.923 1.00 0.00 H new ATOM 0 HA SER A 11 27.289 17.826 22.950 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.125 19.884 24.275 1.00 0.00 H new ATOM 0 HB3 SER A 11 26.577 19.918 25.096 1.00 0.00 H new ATOM 0 HG SER A 11 28.180 18.730 26.293 1.00 0.00 H new ATOM 157 N SER A 12 24.267 18.550 23.950 1.00 0.00 N ATOM 158 CA SER A 12 22.989 17.886 24.329 1.00 0.00 C ATOM 159 C SER A 12 21.816 18.558 23.596 1.00 0.00 C ATOM 160 O SER A 12 21.953 18.985 22.464 1.00 0.00 O ATOM 161 CB SER A 12 22.902 18.115 25.843 1.00 0.00 C ATOM 162 OG SER A 12 21.698 17.539 26.331 1.00 0.00 O ATOM 0 H SER A 12 24.208 19.560 23.818 1.00 0.00 H new ATOM 0 HA SER A 12 22.949 16.829 24.067 1.00 0.00 H new ATOM 0 HB2 SER A 12 23.762 17.668 26.341 1.00 0.00 H new ATOM 0 HB3 SER A 12 22.925 19.182 26.064 1.00 0.00 H new ATOM 0 HG SER A 12 21.437 16.790 25.756 1.00 0.00 H new ATOM 168 N ARG A 13 20.687 18.689 24.244 1.00 0.00 N ATOM 169 CA ARG A 13 19.513 19.367 23.605 1.00 0.00 C ATOM 170 C ARG A 13 19.458 20.838 24.042 1.00 0.00 C ATOM 171 O ARG A 13 18.789 21.648 23.437 1.00 0.00 O ATOM 172 CB ARG A 13 18.280 18.613 24.114 1.00 0.00 C ATOM 173 CG ARG A 13 18.103 17.306 23.330 1.00 0.00 C ATOM 174 CD ARG A 13 16.968 17.467 22.309 1.00 0.00 C ATOM 175 NE ARG A 13 17.644 17.770 21.015 1.00 0.00 N ATOM 176 CZ ARG A 13 17.602 16.908 20.045 1.00 0.00 C ATOM 177 NH1 ARG A 13 16.588 16.900 19.224 1.00 0.00 N ATOM 178 NH2 ARG A 13 18.576 16.063 19.898 1.00 0.00 N ATOM 0 H ARG A 13 20.525 18.354 25.194 1.00 0.00 H new ATOM 0 HA ARG A 13 19.573 19.353 22.517 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.389 18.397 25.177 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.392 19.236 24.004 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.031 17.048 22.820 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.877 16.488 24.014 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.371 16.558 22.238 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.291 18.271 22.597 1.00 0.00 H new ATOM 0 HE ARG A 13 18.139 18.653 20.892 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.829 17.571 19.344 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.554 16.223 18.462 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.367 16.079 20.542 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.551 15.383 19.139 1.00 0.00 H new ATOM 192 N TRP A 14 20.166 21.183 25.084 1.00 0.00 N ATOM 193 CA TRP A 14 20.170 22.596 25.564 1.00 0.00 C ATOM 194 C TRP A 14 21.117 23.455 24.728 1.00 0.00 C ATOM 195 O TRP A 14 20.984 24.640 24.683 1.00 0.00 O ATOM 196 CB TRP A 14 20.686 22.514 26.995 1.00 0.00 C ATOM 197 CG TRP A 14 20.795 23.895 27.560 1.00 0.00 C ATOM 198 CD1 TRP A 14 19.880 24.479 28.357 1.00 0.00 C ATOM 199 CD2 TRP A 14 21.852 24.880 27.364 1.00 0.00 C ATOM 200 NE1 TRP A 14 20.316 25.753 28.682 1.00 0.00 N ATOM 201 CE2 TRP A 14 21.524 26.048 28.084 1.00 0.00 C ATOM 202 CE3 TRP A 14 23.049 24.869 26.632 1.00 0.00 C ATOM 203 CZ2 TRP A 14 22.365 27.164 28.087 1.00 0.00 C ATOM 204 CZ3 TRP A 14 23.893 25.980 26.627 1.00 0.00 C ATOM 205 CH2 TRP A 14 23.554 27.132 27.351 1.00 0.00 C ATOM 0 H TRP A 14 20.745 20.543 25.627 1.00 0.00 H new ATOM 0 HA TRP A 14 19.181 23.049 25.491 1.00 0.00 H new ATOM 0 HB2 TRP A 14 20.011 21.912 27.603 1.00 0.00 H new ATOM 0 HB3 TRP A 14 21.659 22.022 27.016 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.957 24.028 28.689 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.806 26.395 29.289 1.00 0.00 H new ATOM 0 HE3 TRP A 14 23.320 23.990 26.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 22.099 28.044 28.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 24.813 25.953 26.062 1.00 0.00 H new ATOM 0 HH2 TRP A 14 24.208 27.991 27.340 1.00 0.00 H new ATOM 216 N CYS A 15 22.091 22.903 24.076 1.00 0.00 N ATOM 217 CA CYS A 15 23.012 23.803 23.308 1.00 0.00 C ATOM 218 C CYS A 15 22.455 24.112 21.913 1.00 0.00 C ATOM 219 O CYS A 15 23.084 23.839 20.912 1.00 0.00 O ATOM 220 CB CYS A 15 24.346 23.054 23.197 1.00 0.00 C ATOM 221 SG CYS A 15 25.104 22.926 24.839 1.00 0.00 S ATOM 0 H CYS A 15 22.295 21.904 24.034 1.00 0.00 H new ATOM 0 HA CYS A 15 23.128 24.761 23.815 1.00 0.00 H new ATOM 0 HB2 CYS A 15 24.184 22.060 22.781 1.00 0.00 H new ATOM 0 HB3 CYS A 15 25.015 23.579 22.516 1.00 0.00 H new ATOM 226 N ARG A 16 21.287 24.698 21.856 1.00 0.00 N ATOM 227 CA ARG A 16 20.678 25.060 20.537 1.00 0.00 C ATOM 228 C ARG A 16 20.067 26.466 20.614 1.00 0.00 C ATOM 229 O ARG A 16 20.395 27.342 19.839 1.00 0.00 O ATOM 230 CB ARG A 16 19.563 24.034 20.254 1.00 0.00 C ATOM 231 CG ARG A 16 19.895 22.647 20.842 1.00 0.00 C ATOM 232 CD ARG A 16 18.781 21.648 20.471 1.00 0.00 C ATOM 233 NE ARG A 16 18.845 21.530 18.983 1.00 0.00 N ATOM 234 CZ ARG A 16 17.786 21.759 18.250 1.00 0.00 C ATOM 235 NH1 ARG A 16 17.103 22.863 18.414 1.00 0.00 N ATOM 236 NH2 ARG A 16 17.428 20.887 17.345 1.00 0.00 N ATOM 0 H ARG A 16 20.724 24.944 22.670 1.00 0.00 H new ATOM 0 HA ARG A 16 21.431 25.051 19.749 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.624 24.392 20.677 1.00 0.00 H new ATOM 0 HB3 ARG A 16 19.415 23.946 19.178 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.853 22.298 20.458 1.00 0.00 H new ATOM 0 HG3 ARG A 16 19.991 22.714 21.926 1.00 0.00 H new ATOM 0 HD2 ARG A 16 18.942 20.682 20.950 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.805 22.007 20.797 1.00 0.00 H new ATOM 0 HE ARG A 16 19.723 21.268 18.534 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.396 23.545 19.113 1.00 0.00 H new ATOM 0 HH12 ARG A 16 16.277 23.042 17.842 1.00 0.00 H new ATOM 0 HH21 ARG A 16 17.973 20.035 17.214 1.00 0.00 H new ATOM 0 HH22 ARG A 16 16.603 21.058 16.770 1.00 0.00 H new ATOM 250 N ASP A 17 19.176 26.680 21.548 1.00 0.00 N ATOM 251 CA ASP A 17 18.519 28.020 21.688 1.00 0.00 C ATOM 252 C ASP A 17 19.330 28.934 22.621 1.00 0.00 C ATOM 253 O ASP A 17 18.828 29.923 23.120 1.00 0.00 O ATOM 254 CB ASP A 17 17.160 27.715 22.331 1.00 0.00 C ATOM 255 CG ASP A 17 16.253 26.998 21.336 1.00 0.00 C ATOM 256 OD1 ASP A 17 15.729 27.655 20.456 1.00 0.00 O ATOM 257 OD2 ASP A 17 16.083 25.796 21.482 1.00 0.00 O ATOM 0 H ASP A 17 18.872 25.981 22.225 1.00 0.00 H new ATOM 0 HA ASP A 17 18.437 28.532 20.729 1.00 0.00 H new ATOM 0 HB2 ASP A 17 17.300 27.096 23.217 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.690 28.642 22.660 1.00 0.00 H new ATOM 262 N HIS A 18 20.577 28.610 22.866 1.00 0.00 N ATOM 263 CA HIS A 18 21.413 29.454 23.780 1.00 0.00 C ATOM 264 C HIS A 18 22.835 29.545 23.218 1.00 0.00 C ATOM 265 O HIS A 18 23.387 30.618 23.058 1.00 0.00 O ATOM 266 CB HIS A 18 21.448 28.755 25.169 1.00 0.00 C ATOM 267 CG HIS A 18 20.264 27.837 25.397 1.00 0.00 C ATOM 268 ND1 HIS A 18 19.969 26.792 24.552 1.00 0.00 N ATOM 269 CD2 HIS A 18 19.327 27.769 26.399 1.00 0.00 C ATOM 270 CE1 HIS A 18 18.897 26.152 25.041 1.00 0.00 C ATOM 271 NE2 HIS A 18 18.461 26.706 26.167 1.00 0.00 N ATOM 0 H HIS A 18 21.053 27.798 22.473 1.00 0.00 H new ATOM 0 HA HIS A 18 20.999 30.458 23.868 1.00 0.00 H new ATOM 0 HB2 HIS A 18 22.370 28.180 25.258 1.00 0.00 H new ATOM 0 HB3 HIS A 18 21.469 29.514 25.951 1.00 0.00 H new ATOM 0 HD2 HIS A 18 19.271 28.442 27.242 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.443 25.290 24.575 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.666 26.416 26.736 1.00 0.00 H new ATOM 279 N SER A 19 23.432 28.412 22.919 1.00 0.00 N ATOM 280 CA SER A 19 24.815 28.412 22.364 1.00 0.00 C ATOM 281 C SER A 19 24.750 28.499 20.843 1.00 0.00 C ATOM 282 O SER A 19 24.478 27.516 20.173 1.00 0.00 O ATOM 283 CB SER A 19 25.452 27.084 22.798 1.00 0.00 C ATOM 284 OG SER A 19 24.779 26.568 23.944 1.00 0.00 O ATOM 0 H SER A 19 23.015 27.489 23.038 1.00 0.00 H new ATOM 0 HA SER A 19 25.398 29.260 22.723 1.00 0.00 H new ATOM 0 HB2 SER A 19 25.401 26.363 21.982 1.00 0.00 H new ATOM 0 HB3 SER A 19 26.508 27.235 23.024 1.00 0.00 H new ATOM 0 HG SER A 19 24.867 27.201 24.687 1.00 0.00 H new ATOM 290 N ARG A 20 24.990 29.662 20.288 1.00 0.00 N ATOM 291 CA ARG A 20 24.941 29.806 18.800 1.00 0.00 C ATOM 292 C ARG A 20 26.161 29.120 18.158 1.00 0.00 C ATOM 293 O ARG A 20 26.969 29.749 17.501 1.00 0.00 O ATOM 294 CB ARG A 20 24.963 31.317 18.537 1.00 0.00 C ATOM 295 CG ARG A 20 23.629 31.937 18.980 1.00 0.00 C ATOM 296 CD ARG A 20 23.789 33.456 19.136 1.00 0.00 C ATOM 297 NE ARG A 20 22.548 33.905 19.840 1.00 0.00 N ATOM 298 CZ ARG A 20 21.785 34.813 19.300 1.00 0.00 C ATOM 299 NH1 ARG A 20 22.107 36.072 19.410 1.00 0.00 N ATOM 300 NH2 ARG A 20 20.712 34.456 18.648 1.00 0.00 N ATOM 0 H ARG A 20 25.217 30.515 20.799 1.00 0.00 H new ATOM 0 HA ARG A 20 24.055 29.338 18.371 1.00 0.00 H new ATOM 0 HB2 ARG A 20 25.788 31.779 19.079 1.00 0.00 H new ATOM 0 HB3 ARG A 20 25.131 31.509 17.477 1.00 0.00 H new ATOM 0 HG2 ARG A 20 22.854 31.717 18.246 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.308 31.497 19.924 1.00 0.00 H new ATOM 0 HD2 ARG A 20 24.681 33.702 19.712 1.00 0.00 H new ATOM 0 HD3 ARG A 20 23.891 33.944 18.167 1.00 0.00 H new ATOM 0 HE ARG A 20 22.299 33.501 20.743 1.00 0.00 H new ATOM 0 HH11 ARG A 20 22.951 36.340 19.916 1.00 0.00 H new ATOM 0 HH12 ARG A 20 21.515 36.788 18.990 1.00 0.00 H new ATOM 0 HH21 ARG A 20 20.472 33.468 18.562 1.00 0.00 H new ATOM 0 HH22 ARG A 20 20.113 35.165 18.224 1.00 0.00 H new ATOM 314 N CYS A 21 26.299 27.829 18.348 1.00 0.00 N ATOM 315 CA CYS A 21 27.457 27.094 17.755 1.00 0.00 C ATOM 316 C CYS A 21 27.012 25.704 17.275 1.00 0.00 C ATOM 317 O CYS A 21 27.713 24.727 17.466 1.00 0.00 O ATOM 318 CB CYS A 21 28.483 26.955 18.892 1.00 0.00 C ATOM 319 SG CYS A 21 28.753 28.564 19.692 1.00 0.00 S ATOM 0 H CYS A 21 25.656 27.253 18.891 1.00 0.00 H new ATOM 0 HA CYS A 21 27.872 27.619 16.895 1.00 0.00 H new ATOM 0 HB2 CYS A 21 28.128 26.231 19.625 1.00 0.00 H new ATOM 0 HB3 CYS A 21 29.425 26.574 18.497 1.00 0.00 H new ATOM 324 N CYS A 22 25.857 25.603 16.661 1.00 0.00 N ATOM 325 CA CYS A 22 25.383 24.269 16.180 1.00 0.00 C ATOM 326 C CYS A 22 24.933 24.369 14.722 1.00 0.00 C ATOM 327 O CYS A 22 24.214 25.299 14.403 1.00 0.00 O ATOM 328 CB CYS A 22 24.198 23.897 17.086 1.00 0.00 C ATOM 329 SG CYS A 22 23.884 22.112 16.965 1.00 0.00 S ATOM 330 OXT CYS A 22 25.314 23.511 13.949 1.00 0.00 O ATOM 0 H CYS A 22 25.226 26.382 16.474 1.00 0.00 H new ATOM 0 HA CYS A 22 26.170 23.516 16.225 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.416 24.170 18.119 1.00 0.00 H new ATOM 0 HB3 CYS A 22 23.310 24.455 16.789 1.00 0.00 H new TER 335 CYS A 22