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) USER MOD Single : A 11 SER OG : rot -170:sc= -0.479 USER MOD Single : A 12 SER OG : rot 180:sc= 0.444 USER MOD Single : A 18 HIS : no HD1:sc= -7.31! C(o=-7.3!,f=-10!) USER MOD Single : A 19 SER OG : rot 90:sc= -1.21 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 26.854 34.419 23.663 1.00 0.00 N HETATM 2 CA PCA A 1 27.241 32.973 23.420 1.00 0.00 C HETATM 3 CB PCA A 1 28.661 33.051 22.837 1.00 0.00 C HETATM 4 CG PCA A 1 28.864 34.497 22.453 1.00 0.00 C HETATM 5 CD PCA A 1 27.607 35.189 22.930 1.00 0.00 C HETATM 6 OE PCA A 1 27.194 36.178 22.355 1.00 0.00 O HETATM 7 C PCA A 1 27.226 32.183 24.733 1.00 0.00 C HETATM 8 O PCA A 1 27.157 32.753 25.802 1.00 0.00 O HETATM 0 H2 PCA A 1 26.870 34.939 22.762 1.00 0.00 H new HETATM 0 HA PCA A 1 26.550 32.460 22.751 1.00 0.00 H new HETATM 0 HB2 PCA A 1 29.403 32.732 23.569 1.00 0.00 H new HETATM 0 HB3 PCA A 1 28.766 32.397 21.971 1.00 0.00 H new HETATM 0 HG2 PCA A 1 29.752 34.914 22.928 1.00 0.00 H new HETATM 0 HG3 PCA A 1 28.996 34.608 21.377 1.00 0.00 H new ATOM 16 N ARG A 2 27.279 30.876 24.655 1.00 0.00 N ATOM 17 CA ARG A 2 27.256 30.047 25.897 1.00 0.00 C ATOM 18 C ARG A 2 28.190 28.835 25.737 1.00 0.00 C ATOM 19 O ARG A 2 29.357 28.903 26.070 1.00 0.00 O ATOM 20 CB ARG A 2 25.784 29.627 26.052 1.00 0.00 C ATOM 21 CG ARG A 2 25.647 28.542 27.126 1.00 0.00 C ATOM 22 CD ARG A 2 24.398 28.809 27.970 1.00 0.00 C ATOM 23 NE ARG A 2 24.858 29.730 29.059 1.00 0.00 N ATOM 24 CZ ARG A 2 24.001 30.500 29.669 1.00 0.00 C ATOM 25 NH1 ARG A 2 23.294 30.029 30.661 1.00 0.00 N ATOM 26 NH2 ARG A 2 23.859 31.739 29.281 1.00 0.00 N ATOM 0 H ARG A 2 27.337 30.348 23.784 1.00 0.00 H new ATOM 0 HA ARG A 2 27.609 30.581 26.779 1.00 0.00 H new ATOM 0 HB2 ARG A 2 25.179 30.493 26.322 1.00 0.00 H new ATOM 0 HB3 ARG A 2 25.403 29.256 25.101 1.00 0.00 H new ATOM 0 HG2 ARG A 2 25.579 27.560 26.658 1.00 0.00 H new ATOM 0 HG3 ARG A 2 26.532 28.532 27.762 1.00 0.00 H new ATOM 0 HD2 ARG A 2 23.608 29.266 27.373 1.00 0.00 H new ATOM 0 HD3 ARG A 2 23.993 27.884 28.380 1.00 0.00 H new ATOM 0 HE ARG A 2 25.843 29.754 29.323 1.00 0.00 H new ATOM 0 HH11 ARG A 2 23.413 29.060 30.957 1.00 0.00 H new ATOM 0 HH12 ARG A 2 22.623 30.630 31.140 1.00 0.00 H new ATOM 0 HH21 ARG A 2 24.417 32.098 28.506 1.00 0.00 H new ATOM 0 HH22 ARG A 2 23.191 32.348 29.753 1.00 0.00 H new ATOM 40 N CYS A 3 27.705 27.731 25.218 1.00 0.00 N ATOM 41 CA CYS A 3 28.595 26.535 25.045 1.00 0.00 C ATOM 42 C CYS A 3 29.462 26.706 23.796 1.00 0.00 C ATOM 43 O CYS A 3 29.380 25.932 22.865 1.00 0.00 O ATOM 44 CB CYS A 3 27.673 25.314 24.882 1.00 0.00 C ATOM 45 SG CYS A 3 26.165 25.504 25.867 1.00 0.00 S ATOM 0 H CYS A 3 26.741 27.605 24.909 1.00 0.00 H new ATOM 0 HA CYS A 3 29.259 26.413 25.901 1.00 0.00 H new ATOM 0 HB2 CYS A 3 27.412 25.189 23.831 1.00 0.00 H new ATOM 0 HB3 CYS A 3 28.201 24.411 25.189 1.00 0.00 H new ATOM 50 N CYS A 4 30.289 27.714 23.762 1.00 0.00 N ATOM 51 CA CYS A 4 31.156 27.923 22.558 1.00 0.00 C ATOM 52 C CYS A 4 32.528 28.482 22.955 1.00 0.00 C ATOM 53 O CYS A 4 33.175 29.159 22.185 1.00 0.00 O ATOM 54 CB CYS A 4 30.408 28.937 21.703 1.00 0.00 C ATOM 55 SG CYS A 4 29.037 28.125 20.843 1.00 0.00 S ATOM 0 H CYS A 4 30.405 28.400 24.508 1.00 0.00 H new ATOM 0 HA CYS A 4 31.340 26.987 22.031 1.00 0.00 H new ATOM 0 HB2 CYS A 4 30.029 29.745 22.329 1.00 0.00 H new ATOM 0 HB3 CYS A 4 31.087 29.387 20.979 1.00 0.00 H new ATOM 60 N ASN A 5 32.972 28.197 24.144 1.00 0.00 N ATOM 61 CA ASN A 5 34.308 28.699 24.601 1.00 0.00 C ATOM 62 C ASN A 5 35.151 27.532 25.121 1.00 0.00 C ATOM 63 O ASN A 5 35.912 27.665 26.062 1.00 0.00 O ATOM 64 CB ASN A 5 33.998 29.687 25.726 1.00 0.00 C ATOM 65 CG ASN A 5 34.632 31.039 25.407 1.00 0.00 C ATOM 66 OD1 ASN A 5 35.745 31.307 25.803 1.00 0.00 O ATOM 67 ND2 ASN A 5 33.970 31.912 24.701 1.00 0.00 N ATOM 0 H ASN A 5 32.468 27.634 24.829 1.00 0.00 H new ATOM 0 HA ASN A 5 34.875 29.170 23.798 1.00 0.00 H new ATOM 0 HB2 ASN A 5 32.920 29.797 25.840 1.00 0.00 H new ATOM 0 HB3 ASN A 5 34.382 29.308 26.673 1.00 0.00 H new ATOM 0 HD21 ASN A 5 34.389 32.816 24.484 1.00 0.00 H new ATOM 0 HD22 ASN A 5 33.033 31.691 24.365 1.00 0.00 H new ATOM 74 N GLY A 6 35.015 26.386 24.512 1.00 0.00 N ATOM 75 CA GLY A 6 35.799 25.196 24.959 1.00 0.00 C ATOM 76 C GLY A 6 36.370 24.462 23.743 1.00 0.00 C ATOM 77 O GLY A 6 37.312 24.915 23.126 1.00 0.00 O ATOM 0 H GLY A 6 34.393 26.220 23.721 1.00 0.00 H new ATOM 0 HA2 GLY A 6 36.608 25.509 25.619 1.00 0.00 H new ATOM 0 HA3 GLY A 6 35.161 24.524 25.534 1.00 0.00 H new ATOM 81 N ARG A 7 35.813 23.329 23.398 1.00 0.00 N ATOM 82 CA ARG A 7 36.337 22.564 22.221 1.00 0.00 C ATOM 83 C ARG A 7 35.192 22.070 21.323 1.00 0.00 C ATOM 84 O ARG A 7 35.258 22.181 20.118 1.00 0.00 O ATOM 85 CB ARG A 7 37.093 21.375 22.822 1.00 0.00 C ATOM 86 CG ARG A 7 38.483 21.825 23.285 1.00 0.00 C ATOM 87 CD ARG A 7 39.502 21.574 22.166 1.00 0.00 C ATOM 88 NE ARG A 7 40.643 22.485 22.476 1.00 0.00 N ATOM 89 CZ ARG A 7 41.844 22.000 22.646 1.00 0.00 C ATOM 90 NH1 ARG A 7 42.134 21.357 23.746 1.00 0.00 N ATOM 91 NH2 ARG A 7 42.741 22.154 21.714 1.00 0.00 N ATOM 0 H ARG A 7 35.021 22.900 23.877 1.00 0.00 H new ATOM 0 HA ARG A 7 36.974 23.186 21.592 1.00 0.00 H new ATOM 0 HB2 ARG A 7 36.534 20.965 23.663 1.00 0.00 H new ATOM 0 HB3 ARG A 7 37.186 20.580 22.082 1.00 0.00 H new ATOM 0 HG2 ARG A 7 38.466 22.883 23.545 1.00 0.00 H new ATOM 0 HG3 ARG A 7 38.772 21.280 24.184 1.00 0.00 H new ATOM 0 HD2 ARG A 7 39.822 20.532 22.149 1.00 0.00 H new ATOM 0 HD3 ARG A 7 39.076 21.793 21.187 1.00 0.00 H new ATOM 0 HE ARG A 7 40.484 23.489 22.555 1.00 0.00 H new ATOM 0 HH11 ARG A 7 41.424 21.235 24.468 1.00 0.00 H new ATOM 0 HH12 ARG A 7 43.071 20.977 23.883 1.00 0.00 H new ATOM 0 HH21 ARG A 7 42.504 22.652 20.856 1.00 0.00 H new ATOM 0 HH22 ARG A 7 43.680 21.777 21.843 1.00 0.00 H new ATOM 105 N ARG A 8 34.154 21.509 21.896 1.00 0.00 N ATOM 106 CA ARG A 8 33.021 20.998 21.061 1.00 0.00 C ATOM 107 C ARG A 8 31.888 22.040 20.969 1.00 0.00 C ATOM 108 O ARG A 8 31.717 22.679 19.950 1.00 0.00 O ATOM 109 CB ARG A 8 32.549 19.722 21.772 1.00 0.00 C ATOM 110 CG ARG A 8 31.499 19.002 20.912 1.00 0.00 C ATOM 111 CD ARG A 8 32.200 18.137 19.851 1.00 0.00 C ATOM 112 NE ARG A 8 32.861 17.032 20.609 1.00 0.00 N ATOM 113 CZ ARG A 8 32.173 15.983 20.982 1.00 0.00 C ATOM 114 NH1 ARG A 8 31.491 15.305 20.100 1.00 0.00 N ATOM 115 NH2 ARG A 8 32.165 15.625 22.236 1.00 0.00 N ATOM 0 H ARG A 8 34.042 21.383 22.902 1.00 0.00 H new ATOM 0 HA ARG A 8 33.326 20.799 20.034 1.00 0.00 H new ATOM 0 HB2 ARG A 8 33.397 19.062 21.954 1.00 0.00 H new ATOM 0 HB3 ARG A 8 32.125 19.973 22.745 1.00 0.00 H new ATOM 0 HG2 ARG A 8 30.865 18.378 21.542 1.00 0.00 H new ATOM 0 HG3 ARG A 8 30.849 19.731 20.429 1.00 0.00 H new ATOM 0 HD2 ARG A 8 31.484 17.744 19.129 1.00 0.00 H new ATOM 0 HD3 ARG A 8 32.931 18.720 19.290 1.00 0.00 H new ATOM 0 HE ARG A 8 33.853 17.096 20.837 1.00 0.00 H new ATOM 0 HH11 ARG A 8 31.495 15.593 19.121 1.00 0.00 H new ATOM 0 HH12 ARG A 8 30.954 14.487 20.389 1.00 0.00 H new ATOM 0 HH21 ARG A 8 32.694 16.162 22.923 1.00 0.00 H new ATOM 0 HH22 ARG A 8 31.630 14.808 22.530 1.00 0.00 H new ATOM 129 N GLY A 9 31.110 22.208 22.013 1.00 0.00 N ATOM 130 CA GLY A 9 29.988 23.203 21.964 1.00 0.00 C ATOM 131 C GLY A 9 28.670 22.512 22.335 1.00 0.00 C ATOM 132 O GLY A 9 27.767 23.123 22.881 1.00 0.00 O ATOM 0 H GLY A 9 31.202 21.702 22.894 1.00 0.00 H new ATOM 0 HA2 GLY A 9 30.186 24.024 22.653 1.00 0.00 H new ATOM 0 HA3 GLY A 9 29.915 23.635 20.966 1.00 0.00 H new ATOM 136 N CYS A 10 28.566 21.239 22.062 1.00 0.00 N ATOM 137 CA CYS A 10 27.333 20.487 22.410 1.00 0.00 C ATOM 138 C CYS A 10 27.508 19.949 23.826 1.00 0.00 C ATOM 139 O CYS A 10 27.863 18.806 24.043 1.00 0.00 O ATOM 140 CB CYS A 10 27.230 19.342 21.395 1.00 0.00 C ATOM 141 SG CYS A 10 27.376 20.004 19.717 1.00 0.00 S ATOM 0 H CYS A 10 29.292 20.685 21.608 1.00 0.00 H new ATOM 0 HA CYS A 10 26.430 21.097 22.377 1.00 0.00 H new ATOM 0 HB2 CYS A 10 28.016 18.609 21.577 1.00 0.00 H new ATOM 0 HB3 CYS A 10 26.278 18.824 21.511 1.00 0.00 H new ATOM 146 N SER A 11 27.298 20.798 24.780 1.00 0.00 N ATOM 147 CA SER A 11 27.477 20.397 26.206 1.00 0.00 C ATOM 148 C SER A 11 26.202 19.722 26.753 1.00 0.00 C ATOM 149 O SER A 11 26.270 18.872 27.616 1.00 0.00 O ATOM 150 CB SER A 11 27.741 21.717 26.937 1.00 0.00 C ATOM 151 OG SER A 11 28.787 22.428 26.280 1.00 0.00 O ATOM 0 H SER A 11 27.007 21.765 24.639 1.00 0.00 H new ATOM 0 HA SER A 11 28.283 19.675 26.335 1.00 0.00 H new ATOM 0 HB2 SER A 11 26.834 22.321 26.956 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.016 21.521 27.973 1.00 0.00 H new ATOM 0 HG SER A 11 29.062 23.189 26.832 1.00 0.00 H new ATOM 157 N SER A 12 25.041 20.081 26.254 1.00 0.00 N ATOM 158 CA SER A 12 23.786 19.432 26.738 1.00 0.00 C ATOM 159 C SER A 12 22.734 19.439 25.621 1.00 0.00 C ATOM 160 O SER A 12 23.066 19.331 24.455 1.00 0.00 O ATOM 161 CB SER A 12 23.354 20.303 27.921 1.00 0.00 C ATOM 162 OG SER A 12 22.085 19.871 28.398 1.00 0.00 O ATOM 0 H SER A 12 24.912 20.793 25.535 1.00 0.00 H new ATOM 0 HA SER A 12 23.918 18.389 27.027 1.00 0.00 H new ATOM 0 HB2 SER A 12 24.093 20.241 28.719 1.00 0.00 H new ATOM 0 HB3 SER A 12 23.302 21.348 27.615 1.00 0.00 H new ATOM 0 HG SER A 12 21.813 20.430 29.156 1.00 0.00 H new ATOM 168 N ARG A 13 21.479 19.611 25.956 1.00 0.00 N ATOM 169 CA ARG A 13 20.418 19.662 24.911 1.00 0.00 C ATOM 170 C ARG A 13 20.102 21.126 24.575 1.00 0.00 C ATOM 171 O ARG A 13 19.308 21.413 23.696 1.00 0.00 O ATOM 172 CB ARG A 13 19.203 18.977 25.549 1.00 0.00 C ATOM 173 CG ARG A 13 18.361 18.294 24.469 1.00 0.00 C ATOM 174 CD ARG A 13 16.932 18.856 24.493 1.00 0.00 C ATOM 175 NE ARG A 13 16.950 20.014 23.552 1.00 0.00 N ATOM 176 CZ ARG A 13 15.910 20.257 22.794 1.00 0.00 C ATOM 177 NH1 ARG A 13 15.506 19.358 21.934 1.00 0.00 N ATOM 178 NH2 ARG A 13 15.267 21.388 22.916 1.00 0.00 N ATOM 0 H ARG A 13 21.145 19.718 26.914 1.00 0.00 H new ATOM 0 HA ARG A 13 20.714 19.173 23.983 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.533 18.242 26.283 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.599 19.711 26.082 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.809 18.456 23.489 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.341 17.217 24.637 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.208 18.104 24.178 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.649 19.170 25.498 1.00 0.00 H new ATOM 0 HE ARG A 13 17.772 20.616 23.499 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.001 18.470 21.855 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.696 19.545 21.343 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.575 22.079 23.600 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.457 21.580 22.327 1.00 0.00 H new ATOM 192 N TRP A 14 20.717 22.049 25.277 1.00 0.00 N ATOM 193 CA TRP A 14 20.465 23.496 25.024 1.00 0.00 C ATOM 194 C TRP A 14 21.502 24.073 24.074 1.00 0.00 C ATOM 195 O TRP A 14 21.253 25.032 23.409 1.00 0.00 O ATOM 196 CB TRP A 14 20.603 24.164 26.392 1.00 0.00 C ATOM 197 CG TRP A 14 20.471 25.647 26.246 1.00 0.00 C ATOM 198 CD1 TRP A 14 19.362 26.346 26.541 1.00 0.00 C ATOM 199 CD2 TRP A 14 21.451 26.613 25.773 1.00 0.00 C ATOM 200 NE1 TRP A 14 19.593 27.688 26.290 1.00 0.00 N ATOM 201 CE2 TRP A 14 20.867 27.902 25.810 1.00 0.00 C ATOM 202 CE3 TRP A 14 22.774 26.502 25.321 1.00 0.00 C ATOM 203 CZ2 TRP A 14 21.574 29.033 25.408 1.00 0.00 C ATOM 204 CZ3 TRP A 14 23.485 27.631 24.915 1.00 0.00 C ATOM 205 CH2 TRP A 14 22.890 28.899 24.958 1.00 0.00 C ATOM 0 H TRP A 14 21.388 21.855 26.020 1.00 0.00 H new ATOM 0 HA TRP A 14 19.488 23.656 24.568 1.00 0.00 H new ATOM 0 HB2 TRP A 14 19.838 23.786 27.070 1.00 0.00 H new ATOM 0 HB3 TRP A 14 21.569 23.917 26.832 1.00 0.00 H new ATOM 0 HD1 TRP A 14 18.439 25.928 26.914 1.00 0.00 H new ATOM 0 HE1 TRP A 14 18.906 28.426 26.442 1.00 0.00 H new ATOM 0 HE3 TRP A 14 23.247 25.532 25.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 21.108 30.007 25.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 24.501 27.527 24.565 1.00 0.00 H new ATOM 0 HH2 TRP A 14 23.447 29.770 24.644 1.00 0.00 H new ATOM 216 N CYS A 15 22.675 23.538 24.001 1.00 0.00 N ATOM 217 CA CYS A 15 23.661 24.183 23.089 1.00 0.00 C ATOM 218 C CYS A 15 23.458 23.684 21.661 1.00 0.00 C ATOM 219 O CYS A 15 24.342 23.117 21.046 1.00 0.00 O ATOM 220 CB CYS A 15 25.045 23.789 23.614 1.00 0.00 C ATOM 221 SG CYS A 15 25.072 23.859 25.428 1.00 0.00 S ATOM 0 H CYS A 15 22.995 22.713 24.509 1.00 0.00 H new ATOM 0 HA CYS A 15 23.545 25.267 23.069 1.00 0.00 H new ATOM 0 HB2 CYS A 15 25.296 22.783 23.278 1.00 0.00 H new ATOM 0 HB3 CYS A 15 25.801 24.460 23.206 1.00 0.00 H new ATOM 226 N ARG A 16 22.281 23.903 21.128 1.00 0.00 N ATOM 227 CA ARG A 16 21.979 23.466 19.735 1.00 0.00 C ATOM 228 C ARG A 16 21.337 24.624 18.954 1.00 0.00 C ATOM 229 O ARG A 16 21.812 25.008 17.906 1.00 0.00 O ATOM 230 CB ARG A 16 20.990 22.296 19.862 1.00 0.00 C ATOM 231 CG ARG A 16 21.414 21.351 21.005 1.00 0.00 C ATOM 232 CD ARG A 16 21.348 19.892 20.527 1.00 0.00 C ATOM 233 NE ARG A 16 19.907 19.633 20.215 1.00 0.00 N ATOM 234 CZ ARG A 16 19.588 18.770 19.287 1.00 0.00 C ATOM 235 NH1 ARG A 16 19.813 17.495 19.476 1.00 0.00 N ATOM 236 NH2 ARG A 16 19.048 19.186 18.179 1.00 0.00 N ATOM 0 H ARG A 16 21.511 24.371 21.606 1.00 0.00 H new ATOM 0 HA ARG A 16 22.880 23.166 19.201 1.00 0.00 H new ATOM 0 HB2 ARG A 16 19.987 22.679 20.052 1.00 0.00 H new ATOM 0 HB3 ARG A 16 20.948 21.744 18.923 1.00 0.00 H new ATOM 0 HG2 ARG A 16 22.426 21.591 21.331 1.00 0.00 H new ATOM 0 HG3 ARG A 16 20.760 21.491 21.866 1.00 0.00 H new ATOM 0 HD2 ARG A 16 21.973 19.740 19.647 1.00 0.00 H new ATOM 0 HD3 ARG A 16 21.711 19.211 21.297 1.00 0.00 H new ATOM 0 HE ARG A 16 19.176 20.129 20.725 1.00 0.00 H new ATOM 0 HH11 ARG A 16 20.237 17.176 20.347 1.00 0.00 H new ATOM 0 HH12 ARG A 16 19.564 16.820 18.752 1.00 0.00 H new ATOM 0 HH21 ARG A 16 18.876 20.181 18.038 1.00 0.00 H new ATOM 0 HH22 ARG A 16 18.797 18.517 17.451 1.00 0.00 H new ATOM 250 N ASP A 17 20.260 25.178 19.460 1.00 0.00 N ATOM 251 CA ASP A 17 19.575 26.306 18.742 1.00 0.00 C ATOM 252 C ASP A 17 19.942 27.673 19.347 1.00 0.00 C ATOM 253 O ASP A 17 19.213 28.636 19.204 1.00 0.00 O ATOM 254 CB ASP A 17 18.080 26.042 18.935 1.00 0.00 C ATOM 255 CG ASP A 17 17.549 25.191 17.785 1.00 0.00 C ATOM 256 OD1 ASP A 17 17.214 25.756 16.758 1.00 0.00 O ATOM 257 OD2 ASP A 17 17.483 23.984 17.943 1.00 0.00 O ATOM 0 H ASP A 17 19.824 24.899 20.339 1.00 0.00 H new ATOM 0 HA ASP A 17 19.872 26.343 17.694 1.00 0.00 H new ATOM 0 HB2 ASP A 17 17.912 25.532 19.884 1.00 0.00 H new ATOM 0 HB3 ASP A 17 17.538 26.987 18.980 1.00 0.00 H new ATOM 262 N HIS A 18 21.061 27.768 20.015 1.00 0.00 N ATOM 263 CA HIS A 18 21.473 29.075 20.625 1.00 0.00 C ATOM 264 C HIS A 18 22.971 29.287 20.383 1.00 0.00 C ATOM 265 O HIS A 18 23.393 30.290 19.835 1.00 0.00 O ATOM 266 CB HIS A 18 21.215 28.985 22.145 1.00 0.00 C ATOM 267 CG HIS A 18 20.089 28.036 22.499 1.00 0.00 C ATOM 268 ND1 HIS A 18 20.112 26.696 22.176 1.00 0.00 N ATOM 269 CD2 HIS A 18 18.922 28.224 23.188 1.00 0.00 C ATOM 270 CE1 HIS A 18 18.993 26.138 22.665 1.00 0.00 C ATOM 271 NE2 HIS A 18 18.228 27.028 23.288 1.00 0.00 N ATOM 0 H HIS A 18 21.712 26.997 20.167 1.00 0.00 H new ATOM 0 HA HIS A 18 20.913 29.901 20.187 1.00 0.00 H new ATOM 0 HB2 HIS A 18 22.128 28.659 22.644 1.00 0.00 H new ATOM 0 HB3 HIS A 18 20.979 29.978 22.527 1.00 0.00 H new ATOM 0 HD2 HIS A 18 18.590 29.168 23.595 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.745 25.092 22.564 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.328 26.867 23.740 1.00 0.00 H new ATOM 279 N SER A 19 23.775 28.336 20.782 1.00 0.00 N ATOM 280 CA SER A 19 25.250 28.451 20.575 1.00 0.00 C ATOM 281 C SER A 19 25.603 27.876 19.204 1.00 0.00 C ATOM 282 O SER A 19 25.387 26.703 18.953 1.00 0.00 O ATOM 283 CB SER A 19 25.895 27.617 21.691 1.00 0.00 C ATOM 284 OG SER A 19 25.032 26.541 22.049 1.00 0.00 O ATOM 0 H SER A 19 23.472 27.479 21.245 1.00 0.00 H new ATOM 0 HA SER A 19 25.598 29.483 20.608 1.00 0.00 H new ATOM 0 HB2 SER A 19 26.857 27.228 21.357 1.00 0.00 H new ATOM 0 HB3 SER A 19 26.089 28.245 22.561 1.00 0.00 H new ATOM 0 HG SER A 19 25.238 25.759 21.496 1.00 0.00 H new ATOM 290 N ARG A 20 26.124 28.686 18.323 1.00 0.00 N ATOM 291 CA ARG A 20 26.481 28.194 16.954 1.00 0.00 C ATOM 292 C ARG A 20 27.692 27.249 17.024 1.00 0.00 C ATOM 293 O ARG A 20 28.705 27.470 16.395 1.00 0.00 O ATOM 294 CB ARG A 20 26.815 29.459 16.143 1.00 0.00 C ATOM 295 CG ARG A 20 25.596 30.395 16.106 1.00 0.00 C ATOM 296 CD ARG A 20 25.953 31.737 16.762 1.00 0.00 C ATOM 297 NE ARG A 20 24.692 32.202 17.415 1.00 0.00 N ATOM 298 CZ ARG A 20 24.189 33.364 17.097 1.00 0.00 C ATOM 299 NH1 ARG A 20 24.627 34.447 17.686 1.00 0.00 N ATOM 300 NH2 ARG A 20 23.251 33.434 16.194 1.00 0.00 N ATOM 0 H ARG A 20 26.320 29.673 18.490 1.00 0.00 H new ATOM 0 HA ARG A 20 25.670 27.627 16.496 1.00 0.00 H new ATOM 0 HB2 ARG A 20 27.666 29.974 16.590 1.00 0.00 H new ATOM 0 HB3 ARG A 20 27.105 29.185 15.129 1.00 0.00 H new ATOM 0 HG2 ARG A 20 25.280 30.556 15.075 1.00 0.00 H new ATOM 0 HG3 ARG A 20 24.757 29.936 16.629 1.00 0.00 H new ATOM 0 HD2 ARG A 20 26.754 31.618 17.492 1.00 0.00 H new ATOM 0 HD3 ARG A 20 26.302 32.457 16.021 1.00 0.00 H new ATOM 0 HE ARG A 20 24.226 31.614 18.106 1.00 0.00 H new ATOM 0 HH11 ARG A 20 25.360 34.383 18.392 1.00 0.00 H new ATOM 0 HH12 ARG A 20 24.235 35.356 17.439 1.00 0.00 H new ATOM 0 HH21 ARG A 20 22.915 32.584 15.741 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.853 34.339 15.941 1.00 0.00 H new ATOM 314 N CYS A 21 27.581 26.191 17.787 1.00 0.00 N ATOM 315 CA CYS A 21 28.706 25.216 17.910 1.00 0.00 C ATOM 316 C CYS A 21 28.133 23.803 18.061 1.00 0.00 C ATOM 317 O CYS A 21 28.474 23.081 18.980 1.00 0.00 O ATOM 318 CB CYS A 21 29.465 25.616 19.182 1.00 0.00 C ATOM 319 SG CYS A 21 29.860 27.384 19.150 1.00 0.00 S ATOM 0 H CYS A 21 26.752 25.960 18.334 1.00 0.00 H new ATOM 0 HA CYS A 21 29.359 25.225 17.037 1.00 0.00 H new ATOM 0 HB2 CYS A 21 28.862 25.387 20.061 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.382 25.033 19.265 1.00 0.00 H new ATOM 324 N CYS A 22 27.250 23.412 17.173 1.00 0.00 N ATOM 325 CA CYS A 22 26.629 22.050 17.257 1.00 0.00 C ATOM 326 C CYS A 22 25.901 21.730 15.946 1.00 0.00 C ATOM 327 O CYS A 22 26.064 20.631 15.453 1.00 0.00 O ATOM 328 CB CYS A 22 25.629 22.126 18.420 1.00 0.00 C ATOM 329 SG CYS A 22 25.484 20.502 19.210 1.00 0.00 S ATOM 330 OXT CYS A 22 25.191 22.592 15.458 1.00 0.00 O ATOM 0 H CYS A 22 26.931 23.981 16.389 1.00 0.00 H new ATOM 0 HA CYS A 22 27.372 21.268 17.417 1.00 0.00 H new ATOM 0 HB2 CYS A 22 25.959 22.867 19.148 1.00 0.00 H new ATOM 0 HB3 CYS A 22 24.655 22.451 18.054 1.00 0.00 H new TER 335 CYS A 22