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= -0.0109 K(o=-0.011,f=-1.6!) USER MOD Single : A 11 SER OG : rot 180:sc= -0.524 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0222 USER MOD Single : A 18 HIS : no HD1:sc= -9.67! C(o=-9.7!,f=-12!) USER MOD Single : A 19 SER OG : rot 91:sc= -1.47 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 26.679 33.184 29.127 1.00 0.00 N HETATM 2 CA PCA A 1 26.644 31.783 28.536 1.00 0.00 C HETATM 3 CB PCA A 1 27.800 31.743 27.520 1.00 0.00 C HETATM 4 CG PCA A 1 28.507 33.074 27.625 1.00 0.00 C HETATM 5 CD PCA A 1 27.727 33.833 28.674 1.00 0.00 C HETATM 6 OE PCA A 1 28.189 34.836 29.188 1.00 0.00 O HETATM 7 C PCA A 1 26.863 30.736 29.634 1.00 0.00 C HETATM 8 O PCA A 1 27.464 31.014 30.650 1.00 0.00 O HETATM 0 H2 PCA A 1 26.529 33.883 28.372 1.00 0.00 H new HETATM 0 HA PCA A 1 25.684 31.561 28.070 1.00 0.00 H new HETATM 0 HB2 PCA A 1 28.483 30.922 27.741 1.00 0.00 H new HETATM 0 HB3 PCA A 1 27.424 31.582 26.510 1.00 0.00 H new HETATM 0 HG2 PCA A 1 29.549 32.948 27.919 1.00 0.00 H new HETATM 0 HG3 PCA A 1 28.506 33.601 26.671 1.00 0.00 H new ATOM 16 N ARG A 2 26.377 29.533 29.441 1.00 0.00 N ATOM 17 CA ARG A 2 26.561 28.478 30.485 1.00 0.00 C ATOM 18 C ARG A 2 27.495 27.371 29.983 1.00 0.00 C ATOM 19 O ARG A 2 28.578 27.189 30.498 1.00 0.00 O ATOM 20 CB ARG A 2 25.157 27.922 30.751 1.00 0.00 C ATOM 21 CG ARG A 2 25.091 27.359 32.174 1.00 0.00 C ATOM 22 CD ARG A 2 24.982 25.833 32.124 1.00 0.00 C ATOM 23 NE ARG A 2 24.379 25.447 33.436 1.00 0.00 N ATOM 24 CZ ARG A 2 25.050 24.703 34.272 1.00 0.00 C ATOM 25 NH1 ARG A 2 25.022 23.406 34.151 1.00 0.00 N ATOM 26 NH2 ARG A 2 25.745 25.261 35.226 1.00 0.00 N ATOM 0 H ARG A 2 25.864 29.238 28.610 1.00 0.00 H new ATOM 0 HA ARG A 2 27.017 28.881 31.390 1.00 0.00 H new ATOM 0 HB2 ARG A 2 24.413 28.709 30.625 1.00 0.00 H new ATOM 0 HB3 ARG A 2 24.921 27.141 30.028 1.00 0.00 H new ATOM 0 HG2 ARG A 2 25.981 27.651 32.732 1.00 0.00 H new ATOM 0 HG3 ARG A 2 24.233 27.777 32.701 1.00 0.00 H new ATOM 0 HD2 ARG A 2 24.358 25.509 31.292 1.00 0.00 H new ATOM 0 HD3 ARG A 2 25.960 25.371 31.988 1.00 0.00 H new ATOM 0 HE ARG A 2 23.441 25.766 33.678 1.00 0.00 H new ATOM 0 HH11 ARG A 2 24.477 22.975 33.404 1.00 0.00 H new ATOM 0 HH12 ARG A 2 25.545 22.822 34.803 1.00 0.00 H new ATOM 0 HH21 ARG A 2 25.763 26.277 35.317 1.00 0.00 H new ATOM 0 HH22 ARG A 2 26.270 24.681 35.881 1.00 0.00 H new ATOM 40 N CYS A 3 27.089 26.626 28.989 1.00 0.00 N ATOM 41 CA CYS A 3 27.967 25.523 28.477 1.00 0.00 C ATOM 42 C CYS A 3 28.949 26.035 27.415 1.00 0.00 C ATOM 43 O CYS A 3 29.488 25.260 26.655 1.00 0.00 O ATOM 44 CB CYS A 3 27.016 24.494 27.849 1.00 0.00 C ATOM 45 SG CYS A 3 25.509 24.334 28.849 1.00 0.00 S ATOM 0 H CYS A 3 26.195 26.729 28.510 1.00 0.00 H new ATOM 0 HA CYS A 3 28.566 25.100 29.283 1.00 0.00 H new ATOM 0 HB2 CYS A 3 26.757 24.800 26.835 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.514 23.528 27.773 1.00 0.00 H new ATOM 50 N CYS A 4 29.200 27.319 27.354 1.00 0.00 N ATOM 51 CA CYS A 4 30.161 27.836 26.323 1.00 0.00 C ATOM 52 C CYS A 4 31.500 28.238 26.961 1.00 0.00 C ATOM 53 O CYS A 4 32.413 28.654 26.273 1.00 0.00 O ATOM 54 CB CYS A 4 29.488 29.067 25.713 1.00 0.00 C ATOM 55 SG CYS A 4 27.922 28.604 24.918 1.00 0.00 S ATOM 0 H CYS A 4 28.789 28.026 27.963 1.00 0.00 H new ATOM 0 HA CYS A 4 30.382 27.071 25.578 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.304 29.810 26.489 1.00 0.00 H new ATOM 0 HB3 CYS A 4 30.152 29.528 24.982 1.00 0.00 H new ATOM 60 N ASN A 5 31.629 28.121 28.262 1.00 0.00 N ATOM 61 CA ASN A 5 32.915 28.506 28.930 1.00 0.00 C ATOM 62 C ASN A 5 33.827 27.285 29.087 1.00 0.00 C ATOM 63 O ASN A 5 34.344 27.013 30.155 1.00 0.00 O ATOM 64 CB ASN A 5 32.511 29.037 30.299 1.00 0.00 C ATOM 65 CG ASN A 5 31.961 30.462 30.170 1.00 0.00 C ATOM 66 OD1 ASN A 5 31.902 31.013 29.088 1.00 0.00 O ATOM 67 ND2 ASN A 5 31.540 31.082 31.233 1.00 0.00 N ATOM 0 H ASN A 5 30.902 27.777 28.889 1.00 0.00 H new ATOM 0 HA ASN A 5 33.467 29.244 28.348 1.00 0.00 H new ATOM 0 HB2 ASN A 5 31.757 28.386 30.742 1.00 0.00 H new ATOM 0 HB3 ASN A 5 33.371 29.030 30.969 1.00 0.00 H new ATOM 0 HD21 ASN A 5 31.162 32.026 31.157 1.00 0.00 H new ATOM 0 HD22 ASN A 5 31.587 30.624 32.143 1.00 0.00 H new ATOM 74 N GLY A 6 34.030 26.557 28.033 1.00 0.00 N ATOM 75 CA GLY A 6 34.909 25.353 28.099 1.00 0.00 C ATOM 76 C GLY A 6 35.199 24.841 26.686 1.00 0.00 C ATOM 77 O GLY A 6 35.405 25.614 25.767 1.00 0.00 O ATOM 0 H GLY A 6 33.623 26.742 27.116 1.00 0.00 H new ATOM 0 HA2 GLY A 6 35.843 25.601 28.604 1.00 0.00 H new ATOM 0 HA3 GLY A 6 34.427 24.572 28.686 1.00 0.00 H new ATOM 81 N ARG A 7 35.227 23.544 26.506 1.00 0.00 N ATOM 82 CA ARG A 7 35.511 22.980 25.146 1.00 0.00 C ATOM 83 C ARG A 7 34.404 22.010 24.699 1.00 0.00 C ATOM 84 O ARG A 7 34.547 21.339 23.694 1.00 0.00 O ATOM 85 CB ARG A 7 36.838 22.232 25.300 1.00 0.00 C ATOM 86 CG ARG A 7 37.946 22.979 24.552 1.00 0.00 C ATOM 87 CD ARG A 7 38.277 22.234 23.253 1.00 0.00 C ATOM 88 NE ARG A 7 38.099 23.246 22.171 1.00 0.00 N ATOM 89 CZ ARG A 7 37.329 22.990 21.146 1.00 0.00 C ATOM 90 NH1 ARG A 7 36.066 22.714 21.335 1.00 0.00 N ATOM 91 NH2 ARG A 7 37.828 22.996 19.940 1.00 0.00 N ATOM 0 H ARG A 7 35.066 22.852 27.238 1.00 0.00 H new ATOM 0 HA ARG A 7 35.556 23.764 24.390 1.00 0.00 H new ATOM 0 HB2 ARG A 7 37.095 22.143 26.355 1.00 0.00 H new ATOM 0 HB3 ARG A 7 36.742 21.219 24.909 1.00 0.00 H new ATOM 0 HG2 ARG A 7 37.627 23.997 24.329 1.00 0.00 H new ATOM 0 HG3 ARG A 7 38.835 23.054 25.178 1.00 0.00 H new ATOM 0 HD2 ARG A 7 39.296 21.848 23.268 1.00 0.00 H new ATOM 0 HD3 ARG A 7 37.615 21.380 23.108 1.00 0.00 H new ATOM 0 HE ARG A 7 38.581 24.143 22.231 1.00 0.00 H new ATOM 0 HH11 ARG A 7 35.683 22.699 22.280 1.00 0.00 H new ATOM 0 HH12 ARG A 7 35.463 22.514 20.537 1.00 0.00 H new ATOM 0 HH21 ARG A 7 38.817 23.200 19.798 1.00 0.00 H new ATOM 0 HH22 ARG A 7 37.229 22.796 19.139 1.00 0.00 H new ATOM 105 N ARG A 8 33.312 21.921 25.427 1.00 0.00 N ATOM 106 CA ARG A 8 32.221 20.977 25.022 1.00 0.00 C ATOM 107 C ARG A 8 31.070 21.720 24.331 1.00 0.00 C ATOM 108 O ARG A 8 30.658 21.350 23.251 1.00 0.00 O ATOM 109 CB ARG A 8 31.747 20.319 26.328 1.00 0.00 C ATOM 110 CG ARG A 8 30.883 19.091 26.013 1.00 0.00 C ATOM 111 CD ARG A 8 31.723 18.018 25.309 1.00 0.00 C ATOM 112 NE ARG A 8 32.419 17.273 26.403 1.00 0.00 N ATOM 113 CZ ARG A 8 32.419 15.967 26.405 1.00 0.00 C ATOM 114 NH1 ARG A 8 33.190 15.316 25.576 1.00 0.00 N ATOM 115 NH2 ARG A 8 31.645 15.324 27.228 1.00 0.00 N ATOM 0 H ARG A 8 33.132 22.457 26.276 1.00 0.00 H new ATOM 0 HA ARG A 8 32.576 20.239 24.302 1.00 0.00 H new ATOM 0 HB2 ARG A 8 32.607 20.024 26.929 1.00 0.00 H new ATOM 0 HB3 ARG A 8 31.175 21.035 26.919 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.462 18.687 26.934 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.044 19.380 25.380 1.00 0.00 H new ATOM 0 HD2 ARG A 8 31.094 17.351 24.719 1.00 0.00 H new ATOM 0 HD3 ARG A 8 32.440 18.469 24.623 1.00 0.00 H new ATOM 0 HE ARG A 8 32.893 17.784 27.147 1.00 0.00 H new ATOM 0 HH11 ARG A 8 33.790 15.828 24.929 1.00 0.00 H new ATOM 0 HH12 ARG A 8 33.192 14.296 25.575 1.00 0.00 H new ATOM 0 HH21 ARG A 8 31.041 15.839 27.868 1.00 0.00 H new ATOM 0 HH22 ARG A 8 31.641 14.304 27.233 1.00 0.00 H new ATOM 129 N GLY A 9 30.545 22.751 24.939 1.00 0.00 N ATOM 130 CA GLY A 9 29.422 23.504 24.300 1.00 0.00 C ATOM 131 C GLY A 9 28.096 22.794 24.578 1.00 0.00 C ATOM 132 O GLY A 9 27.181 23.359 25.151 1.00 0.00 O ATOM 0 H GLY A 9 30.843 23.105 25.848 1.00 0.00 H new ATOM 0 HA2 GLY A 9 29.388 24.522 24.688 1.00 0.00 H new ATOM 0 HA3 GLY A 9 29.587 23.578 23.225 1.00 0.00 H new ATOM 136 N CYS A 10 27.999 21.550 24.191 1.00 0.00 N ATOM 137 CA CYS A 10 26.758 20.771 24.433 1.00 0.00 C ATOM 138 C CYS A 10 27.009 19.814 25.584 1.00 0.00 C ATOM 139 O CYS A 10 27.404 18.678 25.413 1.00 0.00 O ATOM 140 CB CYS A 10 26.468 20.026 23.134 1.00 0.00 C ATOM 141 SG CYS A 10 24.887 20.609 22.465 1.00 0.00 S ATOM 0 H CYS A 10 28.739 21.037 23.711 1.00 0.00 H new ATOM 0 HA CYS A 10 25.906 21.395 24.702 1.00 0.00 H new ATOM 0 HB2 CYS A 10 27.268 20.197 22.414 1.00 0.00 H new ATOM 0 HB3 CYS A 10 26.428 18.952 23.316 1.00 0.00 H new ATOM 146 N SER A 11 26.803 20.306 26.756 1.00 0.00 N ATOM 147 CA SER A 11 27.038 19.495 27.987 1.00 0.00 C ATOM 148 C SER A 11 25.801 18.652 28.321 1.00 0.00 C ATOM 149 O SER A 11 25.915 17.513 28.725 1.00 0.00 O ATOM 150 CB SER A 11 27.286 20.534 29.089 1.00 0.00 C ATOM 151 OG SER A 11 28.243 21.489 28.630 1.00 0.00 O ATOM 0 H SER A 11 26.474 21.256 26.929 1.00 0.00 H new ATOM 0 HA SER A 11 27.870 18.800 27.872 1.00 0.00 H new ATOM 0 HB2 SER A 11 26.353 21.034 29.350 1.00 0.00 H new ATOM 0 HB3 SER A 11 27.649 20.044 29.992 1.00 0.00 H new ATOM 0 HG SER A 11 28.402 22.155 29.331 1.00 0.00 H new ATOM 157 N SER A 12 24.625 19.187 28.137 1.00 0.00 N ATOM 158 CA SER A 12 23.387 18.399 28.423 1.00 0.00 C ATOM 159 C SER A 12 22.338 18.697 27.340 1.00 0.00 C ATOM 160 O SER A 12 22.673 18.910 26.190 1.00 0.00 O ATOM 161 CB SER A 12 22.927 18.896 29.802 1.00 0.00 C ATOM 162 OG SER A 12 23.963 18.672 30.752 1.00 0.00 O ATOM 0 H SER A 12 24.465 20.137 27.801 1.00 0.00 H new ATOM 0 HA SER A 12 23.546 17.321 28.421 1.00 0.00 H new ATOM 0 HB2 SER A 12 22.683 19.957 29.756 1.00 0.00 H new ATOM 0 HB3 SER A 12 22.020 18.373 30.106 1.00 0.00 H new ATOM 0 HG SER A 12 23.673 18.989 31.633 1.00 0.00 H new ATOM 168 N ARG A 13 21.078 18.752 27.697 1.00 0.00 N ATOM 169 CA ARG A 13 20.023 19.075 26.687 1.00 0.00 C ATOM 170 C ARG A 13 19.702 20.574 26.745 1.00 0.00 C ATOM 171 O ARG A 13 19.069 21.116 25.864 1.00 0.00 O ATOM 172 CB ARG A 13 18.799 18.235 27.088 1.00 0.00 C ATOM 173 CG ARG A 13 17.965 17.896 25.843 1.00 0.00 C ATOM 174 CD ARG A 13 18.862 17.283 24.758 1.00 0.00 C ATOM 175 NE ARG A 13 17.951 16.459 23.903 1.00 0.00 N ATOM 176 CZ ARG A 13 16.954 17.020 23.268 1.00 0.00 C ATOM 177 NH1 ARG A 13 15.801 17.157 23.861 1.00 0.00 N ATOM 178 NH2 ARG A 13 17.111 17.419 22.038 1.00 0.00 N ATOM 0 H ARG A 13 20.735 18.587 28.643 1.00 0.00 H new ATOM 0 HA ARG A 13 20.337 18.850 25.668 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.122 17.318 27.580 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.190 18.784 27.806 1.00 0.00 H new ATOM 0 HG2 ARG A 13 17.171 17.197 26.107 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.484 18.797 25.462 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.355 18.059 24.172 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.648 16.669 25.199 1.00 0.00 H new ATOM 0 HE ARG A 13 18.108 15.455 23.815 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.677 16.827 24.818 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.023 17.594 23.368 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.010 17.294 21.572 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.335 17.857 21.541 1.00 0.00 H new ATOM 192 N TRP A 14 20.146 21.242 27.777 1.00 0.00 N ATOM 193 CA TRP A 14 19.890 22.708 27.911 1.00 0.00 C ATOM 194 C TRP A 14 20.870 23.513 27.060 1.00 0.00 C ATOM 195 O TRP A 14 20.620 24.632 26.729 1.00 0.00 O ATOM 196 CB TRP A 14 20.141 23.001 29.384 1.00 0.00 C ATOM 197 CG TRP A 14 20.044 24.472 29.635 1.00 0.00 C ATOM 198 CD1 TRP A 14 18.985 25.080 30.189 1.00 0.00 C ATOM 199 CD2 TRP A 14 21.020 25.517 29.354 1.00 0.00 C ATOM 200 NE1 TRP A 14 19.239 26.437 30.275 1.00 0.00 N ATOM 201 CE2 TRP A 14 20.485 26.756 29.768 1.00 0.00 C ATOM 202 CE3 TRP A 14 22.299 25.504 28.786 1.00 0.00 C ATOM 203 CZ2 TRP A 14 21.198 27.945 29.621 1.00 0.00 C ATOM 204 CZ3 TRP A 14 23.021 26.687 28.640 1.00 0.00 C ATOM 205 CH2 TRP A 14 22.474 27.911 29.055 1.00 0.00 C ATOM 0 H TRP A 14 20.681 20.830 28.542 1.00 0.00 H new ATOM 0 HA TRP A 14 18.886 22.977 27.582 1.00 0.00 H new ATOM 0 HB2 TRP A 14 19.414 22.470 29.998 1.00 0.00 H new ATOM 0 HB3 TRP A 14 21.128 22.638 29.673 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.080 24.589 30.515 1.00 0.00 H new ATOM 0 HE1 TRP A 14 18.587 27.118 30.664 1.00 0.00 H new ATOM 0 HE3 TRP A 14 22.730 24.570 28.458 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 20.768 28.882 29.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 24.009 26.662 28.204 1.00 0.00 H new ATOM 0 HH2 TRP A 14 23.038 28.824 28.937 1.00 0.00 H new ATOM 216 N CYS A 15 21.998 22.986 26.723 1.00 0.00 N ATOM 217 CA CYS A 15 22.952 23.826 25.934 1.00 0.00 C ATOM 218 C CYS A 15 22.649 23.752 24.432 1.00 0.00 C ATOM 219 O CYS A 15 23.489 23.392 23.630 1.00 0.00 O ATOM 220 CB CYS A 15 24.355 23.286 26.235 1.00 0.00 C ATOM 221 SG CYS A 15 24.482 22.822 27.987 1.00 0.00 S ATOM 0 H CYS A 15 22.307 22.040 26.945 1.00 0.00 H new ATOM 0 HA CYS A 15 22.865 24.876 26.213 1.00 0.00 H new ATOM 0 HB2 CYS A 15 24.563 22.421 25.606 1.00 0.00 H new ATOM 0 HB3 CYS A 15 25.103 24.042 25.996 1.00 0.00 H new ATOM 226 N ARG A 16 21.457 24.139 24.054 1.00 0.00 N ATOM 227 CA ARG A 16 21.077 24.148 22.606 1.00 0.00 C ATOM 228 C ARG A 16 20.246 25.405 22.309 1.00 0.00 C ATOM 229 O ARG A 16 20.540 26.158 21.406 1.00 0.00 O ATOM 230 CB ARG A 16 20.228 22.890 22.345 1.00 0.00 C ATOM 231 CG ARG A 16 20.586 21.750 23.310 1.00 0.00 C ATOM 232 CD ARG A 16 19.596 20.594 23.101 1.00 0.00 C ATOM 233 NE ARG A 16 20.230 19.682 22.094 1.00 0.00 N ATOM 234 CZ ARG A 16 20.543 20.122 20.893 1.00 0.00 C ATOM 235 NH1 ARG A 16 19.596 20.388 20.033 1.00 0.00 N ATOM 236 NH2 ARG A 16 21.799 20.318 20.571 1.00 0.00 N ATOM 0 H ARG A 16 20.724 24.452 24.691 1.00 0.00 H new ATOM 0 HA ARG A 16 21.961 24.153 21.969 1.00 0.00 H new ATOM 0 HB2 ARG A 16 19.171 23.136 22.450 1.00 0.00 H new ATOM 0 HB3 ARG A 16 20.378 22.557 21.318 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.606 21.410 23.131 1.00 0.00 H new ATOM 0 HG3 ARG A 16 20.544 22.101 24.341 1.00 0.00 H new ATOM 0 HD2 ARG A 16 19.406 20.069 24.037 1.00 0.00 H new ATOM 0 HD3 ARG A 16 18.635 20.963 22.742 1.00 0.00 H new ATOM 0 HE ARG A 16 20.421 18.711 22.342 1.00 0.00 H new ATOM 0 HH11 ARG A 16 18.619 20.255 20.293 1.00 0.00 H new ATOM 0 HH12 ARG A 16 19.834 20.729 19.102 1.00 0.00 H new ATOM 0 HH21 ARG A 16 22.535 20.130 21.251 1.00 0.00 H new ATOM 0 HH22 ARG A 16 22.040 20.659 19.640 1.00 0.00 H new ATOM 250 N ASP A 17 19.205 25.622 23.071 1.00 0.00 N ATOM 251 CA ASP A 17 18.320 26.815 22.854 1.00 0.00 C ATOM 252 C ASP A 17 18.809 28.032 23.656 1.00 0.00 C ATOM 253 O ASP A 17 18.057 28.963 23.895 1.00 0.00 O ATOM 254 CB ASP A 17 16.949 26.370 23.389 1.00 0.00 C ATOM 255 CG ASP A 17 16.451 25.132 22.636 1.00 0.00 C ATOM 256 OD1 ASP A 17 16.137 25.250 21.465 1.00 0.00 O ATOM 257 OD2 ASP A 17 16.386 24.081 23.253 1.00 0.00 O ATOM 0 H ASP A 17 18.924 25.019 23.844 1.00 0.00 H new ATOM 0 HA ASP A 17 18.304 27.117 21.807 1.00 0.00 H new ATOM 0 HB2 ASP A 17 17.023 26.149 24.454 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.230 27.182 23.281 1.00 0.00 H new ATOM 262 N HIS A 18 20.054 28.038 24.083 1.00 0.00 N ATOM 263 CA HIS A 18 20.571 29.191 24.894 1.00 0.00 C ATOM 264 C HIS A 18 22.052 29.428 24.583 1.00 0.00 C ATOM 265 O HIS A 18 22.462 30.526 24.255 1.00 0.00 O ATOM 266 CB HIS A 18 20.428 28.809 26.391 1.00 0.00 C ATOM 267 CG HIS A 18 19.366 27.756 26.634 1.00 0.00 C ATOM 268 ND1 HIS A 18 19.378 26.525 26.019 1.00 0.00 N ATOM 269 CD2 HIS A 18 18.275 27.734 27.456 1.00 0.00 C ATOM 270 CE1 HIS A 18 18.328 25.825 26.474 1.00 0.00 C ATOM 271 NE2 HIS A 18 17.619 26.517 27.350 1.00 0.00 N ATOM 0 H HIS A 18 20.732 27.297 23.905 1.00 0.00 H new ATOM 0 HA HIS A 18 20.012 30.097 24.660 1.00 0.00 H new ATOM 0 HB2 HIS A 18 21.386 28.443 26.760 1.00 0.00 H new ATOM 0 HB3 HIS A 18 20.185 29.702 26.967 1.00 0.00 H new ATOM 0 HD2 HIS A 18 17.968 28.548 28.096 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.090 24.818 26.163 1.00 0.00 H new ATOM 0 HE2 HIS A 18 16.775 26.221 27.840 1.00 0.00 H new ATOM 279 N SER A 19 22.868 28.410 24.710 1.00 0.00 N ATOM 280 CA SER A 19 24.326 28.588 24.445 1.00 0.00 C ATOM 281 C SER A 19 24.638 28.356 22.964 1.00 0.00 C ATOM 282 O SER A 19 24.691 27.227 22.509 1.00 0.00 O ATOM 283 CB SER A 19 25.021 27.522 25.304 1.00 0.00 C ATOM 284 OG SER A 19 24.211 26.352 25.366 1.00 0.00 O ATOM 0 H SER A 19 22.587 27.469 24.984 1.00 0.00 H new ATOM 0 HA SER A 19 24.661 29.597 24.686 1.00 0.00 H new ATOM 0 HB2 SER A 19 25.996 27.279 24.881 1.00 0.00 H new ATOM 0 HB3 SER A 19 25.197 27.908 26.308 1.00 0.00 H new ATOM 0 HG SER A 19 24.456 25.745 24.636 1.00 0.00 H new ATOM 290 N ARG A 20 24.855 29.405 22.211 1.00 0.00 N ATOM 291 CA ARG A 20 25.183 29.233 20.759 1.00 0.00 C ATOM 292 C ARG A 20 26.623 28.718 20.613 1.00 0.00 C ATOM 293 O ARG A 20 27.465 29.349 20.003 1.00 0.00 O ATOM 294 CB ARG A 20 25.042 30.632 20.137 1.00 0.00 C ATOM 295 CG ARG A 20 23.611 30.839 19.623 1.00 0.00 C ATOM 296 CD ARG A 20 23.463 30.248 18.213 1.00 0.00 C ATOM 297 NE ARG A 20 24.440 30.999 17.363 1.00 0.00 N ATOM 298 CZ ARG A 20 24.062 32.082 16.727 1.00 0.00 C ATOM 299 NH1 ARG A 20 23.314 31.986 15.663 1.00 0.00 N ATOM 300 NH2 ARG A 20 24.428 33.253 17.165 1.00 0.00 N ATOM 0 H ARG A 20 24.820 30.371 22.536 1.00 0.00 H new ATOM 0 HA ARG A 20 24.528 28.513 20.269 1.00 0.00 H new ATOM 0 HB2 ARG A 20 25.284 31.394 20.878 1.00 0.00 H new ATOM 0 HB3 ARG A 20 25.751 30.747 19.317 1.00 0.00 H new ATOM 0 HG2 ARG A 20 22.901 30.364 20.301 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.373 31.903 19.606 1.00 0.00 H new ATOM 0 HD2 ARG A 20 23.679 29.180 18.210 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.445 30.368 17.841 1.00 0.00 H new ATOM 0 HE ARG A 20 25.401 30.668 17.278 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.023 31.069 15.325 1.00 0.00 H new ATOM 0 HH12 ARG A 20 23.020 32.828 15.169 1.00 0.00 H new ATOM 0 HH21 ARG A 20 25.008 33.326 18.001 1.00 0.00 H new ATOM 0 HH22 ARG A 20 24.135 34.096 16.672 1.00 0.00 H new ATOM 314 N CYS A 21 26.910 27.573 21.174 1.00 0.00 N ATOM 315 CA CYS A 21 28.289 27.009 21.073 1.00 0.00 C ATOM 316 C CYS A 21 28.236 25.473 21.120 1.00 0.00 C ATOM 317 O CYS A 21 29.108 24.834 21.676 1.00 0.00 O ATOM 318 CB CYS A 21 29.052 27.583 22.277 1.00 0.00 C ATOM 319 SG CYS A 21 28.348 26.952 23.829 1.00 0.00 S ATOM 0 H CYS A 21 26.247 27.002 21.699 1.00 0.00 H new ATOM 0 HA CYS A 21 28.779 27.272 20.136 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.106 27.312 22.211 1.00 0.00 H new ATOM 0 HB3 CYS A 21 29.001 28.672 22.263 1.00 0.00 H new ATOM 324 N CYS A 22 27.222 24.878 20.534 1.00 0.00 N ATOM 325 CA CYS A 22 27.121 23.386 20.538 1.00 0.00 C ATOM 326 C CYS A 22 27.517 22.843 19.161 1.00 0.00 C ATOM 327 O CYS A 22 28.286 21.900 19.114 1.00 0.00 O ATOM 328 CB CYS A 22 25.651 23.068 20.847 1.00 0.00 C ATOM 329 SG CYS A 22 25.349 21.295 20.622 1.00 0.00 S ATOM 330 OXT CYS A 22 27.056 23.388 18.171 1.00 0.00 O ATOM 0 H CYS A 22 26.463 25.362 20.055 1.00 0.00 H new ATOM 0 HA CYS A 22 27.784 22.928 21.273 1.00 0.00 H new ATOM 0 HB2 CYS A 22 25.413 23.360 21.870 1.00 0.00 H new ATOM 0 HB3 CYS A 22 24.999 23.644 20.191 1.00 0.00 H new TER 335 CYS A 22