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 X(o=0,f=0.028) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -66:sc= 0.847 USER MOD Single : A 18 HIS : no HD1:sc= -11.9! C(o=-12!,f=-14!) USER MOD Single : A 19 SER OG : rot 53:sc= -2.06! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 28.685 33.564 30.989 1.00 0.00 N HETATM 2 CA PCA A 1 27.475 32.987 30.272 1.00 0.00 C HETATM 3 CB PCA A 1 27.989 32.589 28.882 1.00 0.00 C HETATM 4 CG PCA A 1 29.489 32.759 28.921 1.00 0.00 C HETATM 5 CD PCA A 1 29.768 33.317 30.297 1.00 0.00 C HETATM 6 OE PCA A 1 30.875 33.227 30.785 1.00 0.00 O HETATM 7 C PCA A 1 26.955 31.760 31.028 1.00 0.00 C HETATM 8 O PCA A 1 27.299 31.549 32.173 1.00 0.00 O HETATM 0 H2 PCA A 1 29.032 34.396 30.470 1.00 0.00 H new HETATM 0 HA PCA A 1 26.650 33.697 30.210 1.00 0.00 H new HETATM 0 HB2 PCA A 1 27.720 31.559 28.648 1.00 0.00 H new HETATM 0 HB3 PCA A 1 27.546 33.217 28.109 1.00 0.00 H new HETATM 0 HG2 PCA A 1 30.001 31.809 28.766 1.00 0.00 H new HETATM 0 HG3 PCA A 1 29.833 33.437 28.140 1.00 0.00 H new ATOM 16 N ARG A 2 26.136 30.948 30.402 1.00 0.00 N ATOM 17 CA ARG A 2 25.608 29.734 31.098 1.00 0.00 C ATOM 18 C ARG A 2 26.239 28.465 30.499 1.00 0.00 C ATOM 19 O ARG A 2 27.165 27.912 31.053 1.00 0.00 O ATOM 20 CB ARG A 2 24.088 29.769 30.871 1.00 0.00 C ATOM 21 CG ARG A 2 23.431 28.580 31.579 1.00 0.00 C ATOM 22 CD ARG A 2 21.937 28.857 31.776 1.00 0.00 C ATOM 23 NE ARG A 2 21.854 29.760 32.966 1.00 0.00 N ATOM 24 CZ ARG A 2 20.704 30.266 33.325 1.00 0.00 C ATOM 25 NH1 ARG A 2 20.306 31.395 32.809 1.00 0.00 N ATOM 26 NH2 ARG A 2 19.956 29.640 34.192 1.00 0.00 N ATOM 0 H ARG A 2 25.812 31.074 29.443 1.00 0.00 H new ATOM 0 HA ARG A 2 25.847 29.724 32.161 1.00 0.00 H new ATOM 0 HB2 ARG A 2 23.676 30.704 31.251 1.00 0.00 H new ATOM 0 HB3 ARG A 2 23.869 29.735 29.804 1.00 0.00 H new ATOM 0 HG2 ARG A 2 23.568 27.673 30.990 1.00 0.00 H new ATOM 0 HG3 ARG A 2 23.909 28.409 32.543 1.00 0.00 H new ATOM 0 HD2 ARG A 2 21.505 29.329 30.894 1.00 0.00 H new ATOM 0 HD3 ARG A 2 21.385 27.932 31.945 1.00 0.00 H new ATOM 0 HE ARG A 2 22.696 29.981 33.498 1.00 0.00 H new ATOM 0 HH11 ARG A 2 20.891 31.879 32.128 1.00 0.00 H new ATOM 0 HH12 ARG A 2 19.409 31.794 33.086 1.00 0.00 H new ATOM 0 HH21 ARG A 2 20.269 28.755 34.590 1.00 0.00 H new ATOM 0 HH22 ARG A 2 19.059 30.036 34.471 1.00 0.00 H new ATOM 40 N CYS A 3 25.760 27.996 29.377 1.00 0.00 N ATOM 41 CA CYS A 3 26.349 26.754 28.774 1.00 0.00 C ATOM 42 C CYS A 3 27.445 27.090 27.754 1.00 0.00 C ATOM 43 O CYS A 3 27.411 26.630 26.632 1.00 0.00 O ATOM 44 CB CYS A 3 25.182 26.056 28.073 1.00 0.00 C ATOM 45 SG CYS A 3 23.875 25.666 29.261 1.00 0.00 S ATOM 0 H CYS A 3 24.992 28.413 28.852 1.00 0.00 H new ATOM 0 HA CYS A 3 26.815 26.130 29.537 1.00 0.00 H new ATOM 0 HB2 CYS A 3 24.787 26.697 27.285 1.00 0.00 H new ATOM 0 HB3 CYS A 3 25.532 25.141 27.594 1.00 0.00 H new ATOM 50 N CYS A 4 28.421 27.872 28.131 1.00 0.00 N ATOM 51 CA CYS A 4 29.516 28.211 27.166 1.00 0.00 C ATOM 52 C CYS A 4 30.845 28.426 27.903 1.00 0.00 C ATOM 53 O CYS A 4 31.720 29.119 27.428 1.00 0.00 O ATOM 54 CB CYS A 4 29.065 29.503 26.482 1.00 0.00 C ATOM 55 SG CYS A 4 27.903 29.108 25.149 1.00 0.00 S ATOM 0 H CYS A 4 28.511 28.290 29.057 1.00 0.00 H new ATOM 0 HA CYS A 4 29.685 27.408 26.449 1.00 0.00 H new ATOM 0 HB2 CYS A 4 28.591 30.165 27.207 1.00 0.00 H new ATOM 0 HB3 CYS A 4 29.928 30.035 26.081 1.00 0.00 H new ATOM 60 N ASN A 5 31.004 27.827 29.054 1.00 0.00 N ATOM 61 CA ASN A 5 32.280 27.988 29.823 1.00 0.00 C ATOM 62 C ASN A 5 32.980 26.632 29.979 1.00 0.00 C ATOM 63 O ASN A 5 33.673 26.386 30.951 1.00 0.00 O ATOM 64 CB ASN A 5 31.856 28.525 31.190 1.00 0.00 C ATOM 65 CG ASN A 5 32.801 29.650 31.618 1.00 0.00 C ATOM 66 OD1 ASN A 5 33.986 29.428 31.774 1.00 0.00 O ATOM 67 ND2 ASN A 5 32.328 30.850 31.828 1.00 0.00 N ATOM 0 H ASN A 5 30.305 27.231 29.498 1.00 0.00 H new ATOM 0 HA ASN A 5 32.981 28.655 29.320 1.00 0.00 H new ATOM 0 HB2 ASN A 5 30.832 28.895 31.144 1.00 0.00 H new ATOM 0 HB3 ASN A 5 31.873 27.723 31.928 1.00 0.00 H new ATOM 0 HD21 ASN A 5 32.953 31.600 32.123 1.00 0.00 H new ATOM 0 HD22 ASN A 5 31.334 31.036 31.697 1.00 0.00 H new ATOM 74 N GLY A 6 32.801 25.761 29.026 1.00 0.00 N ATOM 75 CA GLY A 6 33.449 24.416 29.097 1.00 0.00 C ATOM 76 C GLY A 6 33.806 23.939 27.687 1.00 0.00 C ATOM 77 O GLY A 6 34.068 24.738 26.804 1.00 0.00 O ATOM 0 H GLY A 6 32.231 25.921 28.195 1.00 0.00 H new ATOM 0 HA2 GLY A 6 34.347 24.467 29.712 1.00 0.00 H new ATOM 0 HA3 GLY A 6 32.776 23.703 29.573 1.00 0.00 H new ATOM 81 N ARG A 7 33.821 22.648 27.466 1.00 0.00 N ATOM 82 CA ARG A 7 34.173 22.123 26.106 1.00 0.00 C ATOM 83 C ARG A 7 32.926 21.617 25.358 1.00 0.00 C ATOM 84 O ARG A 7 32.876 21.669 24.149 1.00 0.00 O ATOM 85 CB ARG A 7 35.138 20.959 26.370 1.00 0.00 C ATOM 86 CG ARG A 7 36.576 21.418 26.130 1.00 0.00 C ATOM 87 CD ARG A 7 37.029 20.972 24.732 1.00 0.00 C ATOM 88 NE ARG A 7 38.121 21.921 24.354 1.00 0.00 N ATOM 89 CZ ARG A 7 38.513 22.006 23.112 1.00 0.00 C ATOM 90 NH1 ARG A 7 37.784 22.651 22.246 1.00 0.00 N ATOM 91 NH2 ARG A 7 39.633 21.452 22.750 1.00 0.00 N ATOM 0 H ARG A 7 33.606 21.936 28.164 1.00 0.00 H new ATOM 0 HA ARG A 7 34.612 22.900 25.480 1.00 0.00 H new ATOM 0 HB2 ARG A 7 35.025 20.606 27.395 1.00 0.00 H new ATOM 0 HB3 ARG A 7 34.900 20.121 25.716 1.00 0.00 H new ATOM 0 HG2 ARG A 7 36.642 22.503 26.217 1.00 0.00 H new ATOM 0 HG3 ARG A 7 37.235 20.997 26.889 1.00 0.00 H new ATOM 0 HD2 ARG A 7 37.388 19.943 24.744 1.00 0.00 H new ATOM 0 HD3 ARG A 7 36.206 21.014 24.019 1.00 0.00 H new ATOM 0 HE ARG A 7 38.560 22.503 25.068 1.00 0.00 H new ATOM 0 HH11 ARG A 7 36.910 23.087 22.540 1.00 0.00 H new ATOM 0 HH12 ARG A 7 38.087 22.720 21.275 1.00 0.00 H new ATOM 0 HH21 ARG A 7 40.201 20.954 23.436 1.00 0.00 H new ATOM 0 HH22 ARG A 7 39.944 21.516 21.781 1.00 0.00 H new ATOM 105 N ARG A 8 31.934 21.116 26.060 1.00 0.00 N ATOM 106 CA ARG A 8 30.719 20.593 25.362 1.00 0.00 C ATOM 107 C ARG A 8 29.753 21.728 24.991 1.00 0.00 C ATOM 108 O ARG A 8 29.374 21.872 23.850 1.00 0.00 O ATOM 109 CB ARG A 8 30.059 19.624 26.353 1.00 0.00 C ATOM 110 CG ARG A 8 29.151 18.656 25.585 1.00 0.00 C ATOM 111 CD ARG A 8 29.542 17.207 25.911 1.00 0.00 C ATOM 112 NE ARG A 8 28.547 16.751 26.929 1.00 0.00 N ATOM 113 CZ ARG A 8 28.818 15.719 27.689 1.00 0.00 C ATOM 114 NH1 ARG A 8 28.715 14.510 27.201 1.00 0.00 N ATOM 115 NH2 ARG A 8 29.202 15.900 28.923 1.00 0.00 N ATOM 0 H ARG A 8 31.915 21.048 27.078 1.00 0.00 H new ATOM 0 HA ARG A 8 30.984 20.101 24.426 1.00 0.00 H new ATOM 0 HB2 ARG A 8 30.822 19.069 26.900 1.00 0.00 H new ATOM 0 HB3 ARG A 8 29.478 20.179 27.090 1.00 0.00 H new ATOM 0 HG2 ARG A 8 28.109 18.830 25.853 1.00 0.00 H new ATOM 0 HG3 ARG A 8 29.239 18.834 24.513 1.00 0.00 H new ATOM 0 HD2 ARG A 8 29.509 16.580 25.020 1.00 0.00 H new ATOM 0 HD3 ARG A 8 30.558 17.152 26.302 1.00 0.00 H new ATOM 0 HE ARG A 8 27.659 17.242 27.032 1.00 0.00 H new ATOM 0 HH11 ARG A 8 28.425 14.374 26.233 1.00 0.00 H new ATOM 0 HH12 ARG A 8 28.925 13.703 27.789 1.00 0.00 H new ATOM 0 HH21 ARG A 8 29.291 16.845 29.296 1.00 0.00 H new ATOM 0 HH22 ARG A 8 29.413 15.096 29.515 1.00 0.00 H new ATOM 129 N GLY A 9 29.325 22.521 25.943 1.00 0.00 N ATOM 130 CA GLY A 9 28.366 23.627 25.617 1.00 0.00 C ATOM 131 C GLY A 9 26.930 23.094 25.704 1.00 0.00 C ATOM 132 O GLY A 9 26.067 23.701 26.301 1.00 0.00 O ATOM 0 H GLY A 9 29.594 22.453 26.924 1.00 0.00 H new ATOM 0 HA2 GLY A 9 28.501 24.457 26.310 1.00 0.00 H new ATOM 0 HA3 GLY A 9 28.563 24.012 24.617 1.00 0.00 H new ATOM 136 N CYS A 10 26.676 21.948 25.134 1.00 0.00 N ATOM 137 CA CYS A 10 25.315 21.351 25.200 1.00 0.00 C ATOM 138 C CYS A 10 25.261 20.498 26.466 1.00 0.00 C ATOM 139 O CYS A 10 25.402 19.295 26.429 1.00 0.00 O ATOM 140 CB CYS A 10 25.187 20.478 23.946 1.00 0.00 C ATOM 141 SG CYS A 10 25.801 21.374 22.489 1.00 0.00 S ATOM 0 H CYS A 10 27.362 21.395 24.620 1.00 0.00 H new ATOM 0 HA CYS A 10 24.510 22.085 25.234 1.00 0.00 H new ATOM 0 HB2 CYS A 10 25.751 19.555 24.078 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.145 20.196 23.796 1.00 0.00 H new ATOM 146 N SER A 11 25.104 21.141 27.579 1.00 0.00 N ATOM 147 CA SER A 11 25.075 20.424 28.894 1.00 0.00 C ATOM 148 C SER A 11 23.670 19.910 29.191 1.00 0.00 C ATOM 149 O SER A 11 23.499 18.769 29.563 1.00 0.00 O ATOM 150 CB SER A 11 25.481 21.496 29.914 1.00 0.00 C ATOM 151 OG SER A 11 26.668 22.145 29.467 1.00 0.00 O ATOM 0 H SER A 11 24.992 22.153 27.645 1.00 0.00 H new ATOM 0 HA SER A 11 25.734 19.556 28.913 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.678 22.223 30.034 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.647 21.041 30.890 1.00 0.00 H new ATOM 0 HG SER A 11 26.929 22.832 30.115 1.00 0.00 H new ATOM 157 N SER A 12 22.660 20.727 29.018 1.00 0.00 N ATOM 158 CA SER A 12 21.264 20.253 29.280 1.00 0.00 C ATOM 159 C SER A 12 20.422 20.359 27.993 1.00 0.00 C ATOM 160 O SER A 12 20.919 20.180 26.891 1.00 0.00 O ATOM 161 CB SER A 12 20.755 21.216 30.375 1.00 0.00 C ATOM 162 OG SER A 12 20.321 22.438 29.783 1.00 0.00 O ATOM 0 H SER A 12 22.740 21.696 28.709 1.00 0.00 H new ATOM 0 HA SER A 12 21.206 19.210 29.591 1.00 0.00 H new ATOM 0 HB2 SER A 12 19.933 20.755 30.923 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.548 21.413 31.096 1.00 0.00 H new ATOM 0 HG SER A 12 21.091 22.906 29.396 1.00 0.00 H new ATOM 168 N ARG A 13 19.168 20.704 28.115 1.00 0.00 N ATOM 169 CA ARG A 13 18.315 20.877 26.905 1.00 0.00 C ATOM 170 C ARG A 13 18.161 22.383 26.634 1.00 0.00 C ATOM 171 O ARG A 13 17.766 22.803 25.561 1.00 0.00 O ATOM 172 CB ARG A 13 16.958 20.234 27.250 1.00 0.00 C ATOM 173 CG ARG A 13 17.153 18.802 27.776 1.00 0.00 C ATOM 174 CD ARG A 13 18.154 18.029 26.902 1.00 0.00 C ATOM 175 NE ARG A 13 17.590 18.061 25.523 1.00 0.00 N ATOM 176 CZ ARG A 13 16.931 17.034 25.060 1.00 0.00 C ATOM 177 NH1 ARG A 13 17.505 15.860 25.013 1.00 0.00 N ATOM 178 NH2 ARG A 13 15.705 17.188 24.653 1.00 0.00 N ATOM 0 H ARG A 13 18.697 20.874 29.004 1.00 0.00 H new ATOM 0 HA ARG A 13 18.739 20.415 26.014 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.445 20.836 28.000 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.322 20.218 26.365 1.00 0.00 H new ATOM 0 HG2 ARG A 13 17.511 18.834 28.805 1.00 0.00 H new ATOM 0 HG3 ARG A 13 16.196 18.281 27.788 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.140 18.492 26.933 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.272 17.004 27.254 1.00 0.00 H new ATOM 0 HE ARG A 13 17.719 18.888 24.940 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.465 15.749 25.338 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.992 15.056 24.652 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.265 18.107 24.697 1.00 0.00 H new ATOM 0 HH22 ARG A 13 15.184 16.390 24.290 1.00 0.00 H new ATOM 192 N TRP A 14 18.492 23.191 27.606 1.00 0.00 N ATOM 193 CA TRP A 14 18.394 24.667 27.451 1.00 0.00 C ATOM 194 C TRP A 14 19.628 25.209 26.755 1.00 0.00 C ATOM 195 O TRP A 14 19.631 26.297 26.269 1.00 0.00 O ATOM 196 CB TRP A 14 18.334 25.182 28.888 1.00 0.00 C ATOM 197 CG TRP A 14 18.468 26.666 28.920 1.00 0.00 C ATOM 198 CD1 TRP A 14 17.448 27.512 29.091 1.00 0.00 C ATOM 199 CD2 TRP A 14 19.661 27.484 28.773 1.00 0.00 C ATOM 200 NE1 TRP A 14 17.929 28.810 29.090 1.00 0.00 N ATOM 201 CE2 TRP A 14 19.296 28.843 28.881 1.00 0.00 C ATOM 202 CE3 TRP A 14 21.009 27.177 28.560 1.00 0.00 C ATOM 203 CZ2 TRP A 14 20.242 29.865 28.778 1.00 0.00 C ATOM 204 CZ3 TRP A 14 21.963 28.184 28.453 1.00 0.00 C ATOM 205 CH2 TRP A 14 21.588 29.534 28.560 1.00 0.00 C ATOM 0 H TRP A 14 18.832 22.882 28.517 1.00 0.00 H new ATOM 0 HA TRP A 14 17.536 24.971 26.852 1.00 0.00 H new ATOM 0 HB2 TRP A 14 17.390 24.887 29.347 1.00 0.00 H new ATOM 0 HB3 TRP A 14 19.131 24.727 29.477 1.00 0.00 H new ATOM 0 HD1 TRP A 14 16.413 27.228 29.211 1.00 0.00 H new ATOM 0 HE1 TRP A 14 17.349 29.638 29.226 1.00 0.00 H new ATOM 0 HE3 TRP A 14 21.313 26.144 28.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 19.941 30.899 28.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 22.999 27.926 28.287 1.00 0.00 H new ATOM 0 HH2 TRP A 14 22.332 30.313 28.475 1.00 0.00 H new ATOM 216 N CYS A 15 20.686 24.486 26.693 1.00 0.00 N ATOM 217 CA CYS A 15 21.878 25.075 26.038 1.00 0.00 C ATOM 218 C CYS A 15 21.792 24.880 24.522 1.00 0.00 C ATOM 219 O CYS A 15 22.642 24.266 23.904 1.00 0.00 O ATOM 220 CB CYS A 15 23.085 24.338 26.626 1.00 0.00 C ATOM 221 SG CYS A 15 22.873 24.129 28.418 1.00 0.00 S ATOM 0 H CYS A 15 20.788 23.537 27.053 1.00 0.00 H new ATOM 0 HA CYS A 15 21.955 26.148 26.213 1.00 0.00 H new ATOM 0 HB2 CYS A 15 23.195 23.364 26.149 1.00 0.00 H new ATOM 0 HB3 CYS A 15 23.998 24.898 26.422 1.00 0.00 H new ATOM 226 N ARG A 16 20.759 25.419 23.923 1.00 0.00 N ATOM 227 CA ARG A 16 20.581 25.305 22.444 1.00 0.00 C ATOM 228 C ARG A 16 20.070 26.640 21.886 1.00 0.00 C ATOM 229 O ARG A 16 20.653 27.210 20.992 1.00 0.00 O ATOM 230 CB ARG A 16 19.528 24.207 22.222 1.00 0.00 C ATOM 231 CG ARG A 16 19.700 23.066 23.234 1.00 0.00 C ATOM 232 CD ARG A 16 18.859 21.859 22.785 1.00 0.00 C ATOM 233 NE ARG A 16 19.822 20.723 22.683 1.00 0.00 N ATOM 234 CZ ARG A 16 20.342 20.401 21.524 1.00 0.00 C ATOM 235 NH1 ARG A 16 21.044 21.279 20.861 1.00 0.00 N ATOM 236 NH2 ARG A 16 20.159 19.205 21.031 1.00 0.00 N ATOM 0 H ARG A 16 20.024 25.939 24.402 1.00 0.00 H new ATOM 0 HA ARG A 16 21.518 25.063 21.942 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.529 24.633 22.315 1.00 0.00 H new ATOM 0 HB3 ARG A 16 19.615 23.815 21.209 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.751 22.785 23.308 1.00 0.00 H new ATOM 0 HG3 ARG A 16 19.387 23.393 24.226 1.00 0.00 H new ATOM 0 HD2 ARG A 16 18.069 21.641 23.504 1.00 0.00 H new ATOM 0 HD3 ARG A 16 18.375 22.051 21.827 1.00 0.00 H new ATOM 0 HE ARG A 16 20.076 20.196 23.518 1.00 0.00 H new ATOM 0 HH11 ARG A 16 21.187 22.213 21.245 1.00 0.00 H new ATOM 0 HH12 ARG A 16 21.450 21.031 19.959 1.00 0.00 H new ATOM 0 HH21 ARG A 16 19.610 18.519 21.548 1.00 0.00 H new ATOM 0 HH22 ARG A 16 20.565 18.958 20.129 1.00 0.00 H new ATOM 250 N ASP A 17 18.978 27.132 22.413 1.00 0.00 N ATOM 251 CA ASP A 17 18.389 28.433 21.925 1.00 0.00 C ATOM 252 C ASP A 17 18.976 29.635 22.688 1.00 0.00 C ATOM 253 O ASP A 17 18.365 30.691 22.749 1.00 0.00 O ATOM 254 CB ASP A 17 16.887 28.345 22.251 1.00 0.00 C ATOM 255 CG ASP A 17 16.305 26.990 21.836 1.00 0.00 C ATOM 256 OD1 ASP A 17 16.378 26.069 22.632 1.00 0.00 O ATOM 257 OD2 ASP A 17 15.774 26.899 20.743 1.00 0.00 O ATOM 0 H ASP A 17 18.458 26.688 23.170 1.00 0.00 H new ATOM 0 HA ASP A 17 18.599 28.576 20.865 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.735 28.496 23.320 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.354 29.145 21.737 1.00 0.00 H new ATOM 262 N HIS A 18 20.121 29.484 23.307 1.00 0.00 N ATOM 263 CA HIS A 18 20.696 30.624 24.103 1.00 0.00 C ATOM 264 C HIS A 18 22.234 30.591 24.102 1.00 0.00 C ATOM 265 O HIS A 18 22.889 31.610 23.946 1.00 0.00 O ATOM 266 CB HIS A 18 20.197 30.441 25.569 1.00 0.00 C ATOM 267 CG HIS A 18 18.964 29.554 25.666 1.00 0.00 C ATOM 268 ND1 HIS A 18 18.921 28.272 25.166 1.00 0.00 N ATOM 269 CD2 HIS A 18 17.726 29.767 26.206 1.00 0.00 C ATOM 270 CE1 HIS A 18 17.695 27.779 25.403 1.00 0.00 C ATOM 271 NE2 HIS A 18 16.923 28.654 26.031 1.00 0.00 N ATOM 0 H HIS A 18 20.681 28.632 23.299 1.00 0.00 H new ATOM 0 HA HIS A 18 20.381 31.573 23.669 1.00 0.00 H new ATOM 0 HB2 HIS A 18 20.998 30.009 26.169 1.00 0.00 H new ATOM 0 HB3 HIS A 18 19.970 31.418 25.996 1.00 0.00 H new ATOM 0 HD2 HIS A 18 17.418 30.677 26.700 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.376 26.788 25.116 1.00 0.00 H new ATOM 0 HE2 HIS A 18 15.952 28.534 26.321 1.00 0.00 H new ATOM 279 N SER A 19 22.815 29.435 24.302 1.00 0.00 N ATOM 280 CA SER A 19 24.310 29.336 24.350 1.00 0.00 C ATOM 281 C SER A 19 24.858 29.109 22.937 1.00 0.00 C ATOM 282 O SER A 19 24.729 28.032 22.381 1.00 0.00 O ATOM 283 CB SER A 19 24.618 28.126 25.257 1.00 0.00 C ATOM 284 OG SER A 19 23.533 27.205 25.222 1.00 0.00 O ATOM 0 H SER A 19 22.320 28.553 24.435 1.00 0.00 H new ATOM 0 HA SER A 19 24.772 30.245 24.735 1.00 0.00 H new ATOM 0 HB2 SER A 19 25.533 27.636 24.925 1.00 0.00 H new ATOM 0 HB3 SER A 19 24.789 28.461 26.280 1.00 0.00 H new ATOM 0 HG SER A 19 23.330 26.974 24.292 1.00 0.00 H new ATOM 290 N ARG A 20 25.477 30.115 22.358 1.00 0.00 N ATOM 291 CA ARG A 20 26.045 29.966 20.979 1.00 0.00 C ATOM 292 C ARG A 20 27.309 29.088 21.023 1.00 0.00 C ATOM 293 O ARG A 20 28.369 29.476 20.562 1.00 0.00 O ATOM 294 CB ARG A 20 26.386 31.389 20.517 1.00 0.00 C ATOM 295 CG ARG A 20 25.115 32.090 20.026 1.00 0.00 C ATOM 296 CD ARG A 20 25.488 33.203 19.037 1.00 0.00 C ATOM 297 NE ARG A 20 25.481 32.549 17.691 1.00 0.00 N ATOM 298 CZ ARG A 20 25.213 33.257 16.630 1.00 0.00 C ATOM 299 NH1 ARG A 20 23.980 33.389 16.226 1.00 0.00 N ATOM 300 NH2 ARG A 20 26.185 33.832 15.978 1.00 0.00 N ATOM 0 H ARG A 20 25.612 31.032 22.783 1.00 0.00 H new ATOM 0 HA ARG A 20 25.345 29.485 20.296 1.00 0.00 H new ATOM 0 HB2 ARG A 20 26.829 31.952 21.338 1.00 0.00 H new ATOM 0 HB3 ARG A 20 27.126 31.355 19.718 1.00 0.00 H new ATOM 0 HG2 ARG A 20 24.453 31.370 19.545 1.00 0.00 H new ATOM 0 HG3 ARG A 20 24.569 32.509 20.871 1.00 0.00 H new ATOM 0 HD2 ARG A 20 24.772 34.024 19.080 1.00 0.00 H new ATOM 0 HD3 ARG A 20 26.468 33.622 19.266 1.00 0.00 H new ATOM 0 HE ARG A 20 25.685 31.553 17.604 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.224 32.938 16.741 1.00 0.00 H new ATOM 0 HH12 ARG A 20 23.772 33.943 15.395 1.00 0.00 H new ATOM 0 HH21 ARG A 20 27.147 33.726 16.299 1.00 0.00 H new ATOM 0 HH22 ARG A 20 25.983 34.388 15.147 1.00 0.00 H new ATOM 314 N CYS A 21 27.189 27.912 21.570 1.00 0.00 N ATOM 315 CA CYS A 21 28.347 26.974 21.654 1.00 0.00 C ATOM 316 C CYS A 21 27.831 25.541 21.456 1.00 0.00 C ATOM 317 O CYS A 21 28.287 24.608 22.094 1.00 0.00 O ATOM 318 CB CYS A 21 28.921 27.140 23.068 1.00 0.00 C ATOM 319 SG CYS A 21 29.059 28.900 23.501 1.00 0.00 S ATOM 0 H CYS A 21 26.322 27.553 21.970 1.00 0.00 H new ATOM 0 HA CYS A 21 29.105 27.176 20.898 1.00 0.00 H new ATOM 0 HB2 CYS A 21 28.280 26.632 23.788 1.00 0.00 H new ATOM 0 HB3 CYS A 21 29.902 26.668 23.126 1.00 0.00 H new ATOM 324 N CYS A 22 26.865 25.367 20.591 1.00 0.00 N ATOM 325 CA CYS A 22 26.289 24.007 20.356 1.00 0.00 C ATOM 326 C CYS A 22 25.994 23.818 18.859 1.00 0.00 C ATOM 327 O CYS A 22 24.831 23.825 18.493 1.00 0.00 O ATOM 328 CB CYS A 22 24.995 23.987 21.193 1.00 0.00 C ATOM 329 SG CYS A 22 25.345 23.314 22.836 1.00 0.00 S ATOM 330 OXT CYS A 22 26.938 23.681 18.100 1.00 0.00 O ATOM 0 H CYS A 22 26.448 26.112 20.034 1.00 0.00 H new ATOM 0 HA CYS A 22 26.964 23.200 20.641 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.591 24.996 21.281 1.00 0.00 H new ATOM 0 HB3 CYS A 22 24.237 23.382 20.695 1.00 0.00 H new TER 335 CYS A 22