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 K(o=-0.11,f=-1.3) USER MOD Single : A 11 SER OG : rot 120:sc= -0.469 USER MOD Single : A 12 SER OG : rot 180:sc= 0.367 USER MOD Single : A 18 HIS : no HD1:sc= -6.63! C(o=-6.6!,f=-10!) USER MOD Single : A 19 SER OG : rot -49:sc= -0.361 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 25.787 31.079 28.227 1.00 0.00 N HETATM 2 CA PCA A 1 25.924 29.933 27.244 1.00 0.00 C HETATM 3 CB PCA A 1 26.534 30.565 25.982 1.00 0.00 C HETATM 4 CG PCA A 1 26.495 32.056 26.202 1.00 0.00 C HETATM 5 CD PCA A 1 25.951 32.215 27.602 1.00 0.00 C HETATM 6 OE PCA A 1 25.462 33.262 27.966 1.00 0.00 O HETATM 7 C PCA A 1 26.853 28.858 27.816 1.00 0.00 C HETATM 8 O PCA A 1 27.524 29.075 28.804 1.00 0.00 O HETATM 0 H2 PCA A 1 25.155 31.803 27.830 1.00 0.00 H new HETATM 0 HA PCA A 1 24.971 29.447 27.034 1.00 0.00 H new HETATM 0 HB2 PCA A 1 27.557 30.220 25.828 1.00 0.00 H new HETATM 0 HB3 PCA A 1 25.967 30.287 25.094 1.00 0.00 H new HETATM 0 HG2 PCA A 1 27.487 32.498 26.109 1.00 0.00 H new HETATM 0 HG3 PCA A 1 25.856 32.549 25.469 1.00 0.00 H new ATOM 16 N ARG A 2 26.894 27.696 27.210 1.00 0.00 N ATOM 17 CA ARG A 2 27.780 26.610 27.733 1.00 0.00 C ATOM 18 C ARG A 2 28.609 25.990 26.603 1.00 0.00 C ATOM 19 O ARG A 2 29.821 25.948 26.668 1.00 0.00 O ATOM 20 CB ARG A 2 26.832 25.557 28.334 1.00 0.00 C ATOM 21 CG ARG A 2 25.821 26.229 29.268 1.00 0.00 C ATOM 22 CD ARG A 2 24.837 25.179 29.801 1.00 0.00 C ATOM 23 NE ARG A 2 25.323 24.845 31.173 1.00 0.00 N ATOM 24 CZ ARG A 2 24.492 24.845 32.185 1.00 0.00 C ATOM 25 NH1 ARG A 2 24.249 25.958 32.819 1.00 0.00 N ATOM 26 NH2 ARG A 2 23.898 23.737 32.545 1.00 0.00 N ATOM 0 H ARG A 2 26.354 27.454 26.379 1.00 0.00 H new ATOM 0 HA ARG A 2 28.486 26.994 28.470 1.00 0.00 H new ATOM 0 HB2 ARG A 2 26.308 25.031 27.536 1.00 0.00 H new ATOM 0 HB3 ARG A 2 27.406 24.811 28.884 1.00 0.00 H new ATOM 0 HG2 ARG A 2 26.340 26.710 30.097 1.00 0.00 H new ATOM 0 HG3 ARG A 2 25.281 27.011 28.734 1.00 0.00 H new ATOM 0 HD2 ARG A 2 23.820 25.571 29.828 1.00 0.00 H new ATOM 0 HD3 ARG A 2 24.821 24.295 29.163 1.00 0.00 H new ATOM 0 HE ARG A 2 26.306 24.616 31.322 1.00 0.00 H new ATOM 0 HH11 ARG A 2 24.705 26.822 32.526 1.00 0.00 H new ATOM 0 HH12 ARG A 2 23.603 25.965 33.608 1.00 0.00 H new ATOM 0 HH21 ARG A 2 24.082 22.872 32.037 1.00 0.00 H new ATOM 0 HH22 ARG A 2 23.251 23.738 33.333 1.00 0.00 H new ATOM 40 N CYS A 3 27.969 25.496 25.570 1.00 0.00 N ATOM 41 CA CYS A 3 28.734 24.852 24.449 1.00 0.00 C ATOM 42 C CYS A 3 29.271 25.882 23.444 1.00 0.00 C ATOM 43 O CYS A 3 29.586 25.527 22.331 1.00 0.00 O ATOM 44 CB CYS A 3 27.738 23.922 23.754 1.00 0.00 C ATOM 45 SG CYS A 3 27.305 22.549 24.856 1.00 0.00 S ATOM 0 H CYS A 3 26.956 25.509 25.452 1.00 0.00 H new ATOM 0 HA CYS A 3 29.605 24.324 24.838 1.00 0.00 H new ATOM 0 HB2 CYS A 3 26.841 24.476 23.479 1.00 0.00 H new ATOM 0 HB3 CYS A 3 28.170 23.536 22.831 1.00 0.00 H new ATOM 50 N CYS A 4 29.397 27.133 23.810 1.00 0.00 N ATOM 51 CA CYS A 4 29.937 28.136 22.838 1.00 0.00 C ATOM 52 C CYS A 4 31.208 28.781 23.407 1.00 0.00 C ATOM 53 O CYS A 4 31.662 29.808 22.931 1.00 0.00 O ATOM 54 CB CYS A 4 28.834 29.174 22.661 1.00 0.00 C ATOM 55 SG CYS A 4 27.561 28.512 21.553 1.00 0.00 S ATOM 0 H CYS A 4 29.153 27.502 24.729 1.00 0.00 H new ATOM 0 HA CYS A 4 30.207 27.681 21.885 1.00 0.00 H new ATOM 0 HB2 CYS A 4 28.397 29.425 23.627 1.00 0.00 H new ATOM 0 HB3 CYS A 4 29.248 30.095 22.249 1.00 0.00 H new ATOM 60 N ASN A 5 31.781 28.185 24.424 1.00 0.00 N ATOM 61 CA ASN A 5 33.016 28.746 25.035 1.00 0.00 C ATOM 62 C ASN A 5 34.136 27.702 24.972 1.00 0.00 C ATOM 63 O ASN A 5 34.906 27.534 25.897 1.00 0.00 O ATOM 64 CB ASN A 5 32.644 29.039 26.485 1.00 0.00 C ATOM 65 CG ASN A 5 31.632 30.186 26.550 1.00 0.00 C ATOM 66 OD1 ASN A 5 30.498 30.037 26.132 1.00 0.00 O ATOM 67 ND2 ASN A 5 31.990 31.325 27.068 1.00 0.00 N ATOM 0 H ASN A 5 31.440 27.327 24.857 1.00 0.00 H new ATOM 0 HA ASN A 5 33.370 29.639 24.521 1.00 0.00 H new ATOM 0 HB2 ASN A 5 32.223 28.146 26.948 1.00 0.00 H new ATOM 0 HB3 ASN A 5 33.538 29.300 27.052 1.00 0.00 H new ATOM 0 HD21 ASN A 5 31.321 32.093 27.124 1.00 0.00 H new ATOM 0 HD22 ASN A 5 32.940 31.450 27.418 1.00 0.00 H new ATOM 74 N GLY A 6 34.208 26.992 23.888 1.00 0.00 N ATOM 75 CA GLY A 6 35.249 25.939 23.722 1.00 0.00 C ATOM 76 C GLY A 6 35.222 25.437 22.268 1.00 0.00 C ATOM 77 O GLY A 6 35.191 26.220 21.337 1.00 0.00 O ATOM 0 H GLY A 6 33.579 27.096 23.092 1.00 0.00 H new ATOM 0 HA2 GLY A 6 36.233 26.340 23.964 1.00 0.00 H new ATOM 0 HA3 GLY A 6 35.063 25.114 24.409 1.00 0.00 H new ATOM 81 N ARG A 7 35.212 24.143 22.067 1.00 0.00 N ATOM 82 CA ARG A 7 35.166 23.603 20.665 1.00 0.00 C ATOM 83 C ARG A 7 34.189 22.420 20.562 1.00 0.00 C ATOM 84 O ARG A 7 34.380 21.516 19.763 1.00 0.00 O ATOM 85 CB ARG A 7 36.607 23.168 20.353 1.00 0.00 C ATOM 86 CG ARG A 7 37.046 22.007 21.263 1.00 0.00 C ATOM 87 CD ARG A 7 38.581 21.988 21.370 1.00 0.00 C ATOM 88 NE ARG A 7 39.078 21.671 19.994 1.00 0.00 N ATOM 89 CZ ARG A 7 40.105 20.883 19.841 1.00 0.00 C ATOM 90 NH1 ARG A 7 41.309 21.383 19.819 1.00 0.00 N ATOM 91 NH2 ARG A 7 39.923 19.595 19.712 1.00 0.00 N ATOM 0 H ARG A 7 35.233 23.438 22.804 1.00 0.00 H new ATOM 0 HA ARG A 7 34.809 24.347 19.953 1.00 0.00 H new ATOM 0 HB2 ARG A 7 36.680 22.863 19.309 1.00 0.00 H new ATOM 0 HB3 ARG A 7 37.282 24.013 20.486 1.00 0.00 H new ATOM 0 HG2 ARG A 7 36.604 22.120 22.253 1.00 0.00 H new ATOM 0 HG3 ARG A 7 36.688 21.060 20.860 1.00 0.00 H new ATOM 0 HD2 ARG A 7 38.962 22.950 21.712 1.00 0.00 H new ATOM 0 HD3 ARG A 7 38.914 21.240 22.089 1.00 0.00 H new ATOM 0 HE ARG A 7 38.614 22.071 19.178 1.00 0.00 H new ATOM 0 HH11 ARG A 7 41.446 22.389 19.921 1.00 0.00 H new ATOM 0 HH12 ARG A 7 42.114 20.769 19.699 1.00 0.00 H new ATOM 0 HH21 ARG A 7 38.979 19.209 19.731 1.00 0.00 H new ATOM 0 HH22 ARG A 7 40.725 18.976 19.592 1.00 0.00 H new ATOM 105 N ARG A 8 33.142 22.426 21.355 1.00 0.00 N ATOM 106 CA ARG A 8 32.154 21.302 21.302 1.00 0.00 C ATOM 107 C ARG A 8 30.893 21.753 20.554 1.00 0.00 C ATOM 108 O ARG A 8 30.460 21.117 19.613 1.00 0.00 O ATOM 109 CB ARG A 8 31.832 20.967 22.769 1.00 0.00 C ATOM 110 CG ARG A 8 32.806 19.900 23.284 1.00 0.00 C ATOM 111 CD ARG A 8 32.079 18.563 23.440 1.00 0.00 C ATOM 112 NE ARG A 8 33.140 17.578 23.797 1.00 0.00 N ATOM 113 CZ ARG A 8 33.003 16.825 24.866 1.00 0.00 C ATOM 114 NH1 ARG A 8 32.340 15.699 24.791 1.00 0.00 N ATOM 115 NH2 ARG A 8 33.519 17.217 25.996 1.00 0.00 N ATOM 0 H ARG A 8 32.930 23.158 22.033 1.00 0.00 H new ATOM 0 HA ARG A 8 32.545 20.432 20.775 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.906 21.866 23.381 1.00 0.00 H new ATOM 0 HB3 ARG A 8 30.806 20.607 22.853 1.00 0.00 H new ATOM 0 HG2 ARG A 8 33.640 19.792 22.591 1.00 0.00 H new ATOM 0 HG3 ARG A 8 33.225 20.210 24.241 1.00 0.00 H new ATOM 0 HD2 ARG A 8 31.316 18.618 24.217 1.00 0.00 H new ATOM 0 HD3 ARG A 8 31.574 18.280 22.517 1.00 0.00 H new ATOM 0 HE ARG A 8 33.971 17.488 23.213 1.00 0.00 H new ATOM 0 HH11 ARG A 8 31.930 15.407 23.904 1.00 0.00 H new ATOM 0 HH12 ARG A 8 32.233 15.114 25.620 1.00 0.00 H new ATOM 0 HH21 ARG A 8 34.024 18.102 26.046 1.00 0.00 H new ATOM 0 HH22 ARG A 8 33.418 16.639 26.831 1.00 0.00 H new ATOM 129 N GLY A 9 30.296 22.845 20.963 1.00 0.00 N ATOM 130 CA GLY A 9 29.069 23.335 20.265 1.00 0.00 C ATOM 131 C GLY A 9 27.852 22.518 20.689 1.00 0.00 C ATOM 132 O GLY A 9 26.880 23.059 21.188 1.00 0.00 O ATOM 0 H GLY A 9 30.605 23.417 21.749 1.00 0.00 H new ATOM 0 HA2 GLY A 9 28.907 24.388 20.497 1.00 0.00 H new ATOM 0 HA3 GLY A 9 29.204 23.264 19.186 1.00 0.00 H new ATOM 136 N CYS A 10 27.888 21.226 20.494 1.00 0.00 N ATOM 137 CA CYS A 10 26.730 20.364 20.873 1.00 0.00 C ATOM 138 C CYS A 10 27.189 19.254 21.813 1.00 0.00 C ATOM 139 O CYS A 10 27.542 18.168 21.406 1.00 0.00 O ATOM 140 CB CYS A 10 26.217 19.776 19.562 1.00 0.00 C ATOM 141 SG CYS A 10 24.843 20.787 18.946 1.00 0.00 S ATOM 0 H CYS A 10 28.678 20.727 20.085 1.00 0.00 H new ATOM 0 HA CYS A 10 25.954 20.925 21.394 1.00 0.00 H new ATOM 0 HB2 CYS A 10 27.020 19.746 18.825 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.887 18.749 19.716 1.00 0.00 H new ATOM 146 N SER A 11 27.182 19.537 23.072 1.00 0.00 N ATOM 147 CA SER A 11 27.613 18.517 24.077 1.00 0.00 C ATOM 148 C SER A 11 26.423 17.626 24.457 1.00 0.00 C ATOM 149 O SER A 11 26.594 16.476 24.803 1.00 0.00 O ATOM 150 CB SER A 11 28.107 19.321 25.296 1.00 0.00 C ATOM 151 OG SER A 11 29.455 18.955 25.589 1.00 0.00 O ATOM 0 H SER A 11 26.896 20.435 23.463 1.00 0.00 H new ATOM 0 HA SER A 11 28.395 17.862 23.692 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.045 20.390 25.090 1.00 0.00 H new ATOM 0 HB3 SER A 11 27.469 19.125 26.158 1.00 0.00 H new ATOM 0 HG SER A 11 30.031 19.745 25.521 1.00 0.00 H new ATOM 157 N SER A 12 25.221 18.143 24.373 1.00 0.00 N ATOM 158 CA SER A 12 24.019 17.328 24.699 1.00 0.00 C ATOM 159 C SER A 12 22.819 17.835 23.884 1.00 0.00 C ATOM 160 O SER A 12 22.978 18.265 22.758 1.00 0.00 O ATOM 161 CB SER A 12 23.810 17.566 26.196 1.00 0.00 C ATOM 162 OG SER A 12 22.746 16.742 26.669 1.00 0.00 O ATOM 0 H SER A 12 25.024 19.103 24.090 1.00 0.00 H new ATOM 0 HA SER A 12 24.132 16.270 24.464 1.00 0.00 H new ATOM 0 HB2 SER A 12 24.727 17.342 26.741 1.00 0.00 H new ATOM 0 HB3 SER A 12 23.579 18.615 26.379 1.00 0.00 H new ATOM 0 HG SER A 12 22.615 16.895 27.628 1.00 0.00 H new ATOM 168 N ARG A 13 21.643 17.815 24.454 1.00 0.00 N ATOM 169 CA ARG A 13 20.435 18.321 23.723 1.00 0.00 C ATOM 170 C ARG A 13 20.179 19.788 24.092 1.00 0.00 C ATOM 171 O ARG A 13 19.540 20.522 23.364 1.00 0.00 O ATOM 172 CB ARG A 13 19.277 17.437 24.183 1.00 0.00 C ATOM 173 CG ARG A 13 19.195 16.175 23.311 1.00 0.00 C ATOM 174 CD ARG A 13 17.821 16.115 22.635 1.00 0.00 C ATOM 175 NE ARG A 13 17.836 17.203 21.606 1.00 0.00 N ATOM 176 CZ ARG A 13 17.385 16.967 20.406 1.00 0.00 C ATOM 177 NH1 ARG A 13 18.035 16.154 19.623 1.00 0.00 N ATOM 178 NH2 ARG A 13 16.297 17.554 19.991 1.00 0.00 N ATOM 0 H ARG A 13 21.463 17.470 25.397 1.00 0.00 H new ATOM 0 HA ARG A 13 20.561 18.279 22.641 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.415 17.158 25.228 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.340 17.991 24.123 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.983 16.187 22.558 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.352 15.286 23.922 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.652 15.141 22.175 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.020 16.269 23.358 1.00 0.00 H new ATOM 0 HE ARG A 13 18.198 18.126 21.844 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.891 15.707 19.950 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.688 15.965 18.683 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.799 18.198 20.605 1.00 0.00 H new ATOM 0 HH22 ARG A 13 15.944 17.369 19.052 1.00 0.00 H new ATOM 192 N TRP A 14 20.680 20.215 25.217 1.00 0.00 N ATOM 193 CA TRP A 14 20.490 21.633 25.650 1.00 0.00 C ATOM 194 C TRP A 14 21.324 22.578 24.790 1.00 0.00 C ATOM 195 O TRP A 14 21.004 23.723 24.642 1.00 0.00 O ATOM 196 CB TRP A 14 21.011 21.673 27.078 1.00 0.00 C ATOM 197 CG TRP A 14 20.928 23.070 27.595 1.00 0.00 C ATOM 198 CD1 TRP A 14 19.960 23.523 28.403 1.00 0.00 C ATOM 199 CD2 TRP A 14 21.824 24.191 27.363 1.00 0.00 C ATOM 200 NE1 TRP A 14 20.197 24.852 28.692 1.00 0.00 N ATOM 201 CE2 TRP A 14 21.339 25.310 28.078 1.00 0.00 C ATOM 202 CE3 TRP A 14 23.004 24.338 26.623 1.00 0.00 C ATOM 203 CZ2 TRP A 14 21.996 26.535 28.039 1.00 0.00 C ATOM 204 CZ3 TRP A 14 23.669 25.557 26.581 1.00 0.00 C ATOM 205 CH2 TRP A 14 23.175 26.660 27.293 1.00 0.00 C ATOM 0 H TRP A 14 21.219 19.639 25.863 1.00 0.00 H new ATOM 0 HA TRP A 14 19.449 21.943 25.562 1.00 0.00 H new ATOM 0 HB2 TRP A 14 20.426 21.004 27.709 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.042 21.322 27.111 1.00 0.00 H new ATOM 0 HD1 TRP A 14 19.127 22.941 28.770 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.598 25.424 29.288 1.00 0.00 H new ATOM 0 HE3 TRP A 14 23.401 23.494 26.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 21.601 27.383 28.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 24.572 25.656 25.997 1.00 0.00 H new ATOM 0 HH2 TRP A 14 23.702 27.602 27.266 1.00 0.00 H new ATOM 216 N CYS A 15 22.403 22.145 24.230 1.00 0.00 N ATOM 217 CA CYS A 15 23.205 23.122 23.427 1.00 0.00 C ATOM 218 C CYS A 15 22.651 23.206 22.000 1.00 0.00 C ATOM 219 O CYS A 15 23.329 22.908 21.034 1.00 0.00 O ATOM 220 CB CYS A 15 24.636 22.588 23.437 1.00 0.00 C ATOM 221 SG CYS A 15 25.309 22.708 25.113 1.00 0.00 S ATOM 0 H CYS A 15 22.767 21.193 24.281 1.00 0.00 H new ATOM 0 HA CYS A 15 23.162 24.130 23.840 1.00 0.00 H new ATOM 0 HB2 CYS A 15 24.652 21.552 23.100 1.00 0.00 H new ATOM 0 HB3 CYS A 15 25.254 23.158 22.743 1.00 0.00 H new ATOM 226 N ARG A 16 21.416 23.620 21.881 1.00 0.00 N ATOM 227 CA ARG A 16 20.769 23.746 20.540 1.00 0.00 C ATOM 228 C ARG A 16 19.975 25.062 20.458 1.00 0.00 C ATOM 229 O ARG A 16 20.109 25.813 19.513 1.00 0.00 O ATOM 230 CB ARG A 16 19.829 22.537 20.433 1.00 0.00 C ATOM 231 CG ARG A 16 20.593 21.239 20.751 1.00 0.00 C ATOM 232 CD ARG A 16 21.478 20.840 19.555 1.00 0.00 C ATOM 233 NE ARG A 16 20.554 20.717 18.387 1.00 0.00 N ATOM 234 CZ ARG A 16 20.797 21.388 17.290 1.00 0.00 C ATOM 235 NH1 ARG A 16 21.862 21.126 16.593 1.00 0.00 N ATOM 236 NH2 ARG A 16 19.971 22.312 16.895 1.00 0.00 N ATOM 0 H ARG A 16 20.820 23.880 22.667 1.00 0.00 H new ATOM 0 HA ARG A 16 21.497 23.764 19.729 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.994 22.654 21.124 1.00 0.00 H new ATOM 0 HB3 ARG A 16 19.407 22.483 19.429 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.209 21.379 21.639 1.00 0.00 H new ATOM 0 HG3 ARG A 16 19.888 20.438 20.975 1.00 0.00 H new ATOM 0 HD2 ARG A 16 22.245 21.591 19.369 1.00 0.00 H new ATOM 0 HD3 ARG A 16 21.993 19.899 19.747 1.00 0.00 H new ATOM 0 HE ARG A 16 19.735 20.111 18.445 1.00 0.00 H new ATOM 0 HH11 ARG A 16 22.507 20.398 16.901 1.00 0.00 H new ATOM 0 HH12 ARG A 16 22.053 21.648 15.738 1.00 0.00 H new ATOM 0 HH21 ARG A 16 19.133 22.514 17.440 1.00 0.00 H new ATOM 0 HH22 ARG A 16 20.161 22.834 16.040 1.00 0.00 H new ATOM 250 N ASP A 17 19.143 25.335 21.442 1.00 0.00 N ATOM 251 CA ASP A 17 18.328 26.595 21.424 1.00 0.00 C ATOM 252 C ASP A 17 18.883 27.644 22.411 1.00 0.00 C ATOM 253 O ASP A 17 18.176 28.537 22.837 1.00 0.00 O ATOM 254 CB ASP A 17 16.936 26.152 21.877 1.00 0.00 C ATOM 255 CG ASP A 17 16.108 25.724 20.669 1.00 0.00 C ATOM 256 OD1 ASP A 17 16.347 24.643 20.164 1.00 0.00 O ATOM 257 OD2 ASP A 17 15.242 26.483 20.270 1.00 0.00 O ATOM 0 H ASP A 17 18.995 24.738 22.256 1.00 0.00 H new ATOM 0 HA ASP A 17 18.336 27.062 20.439 1.00 0.00 H new ATOM 0 HB2 ASP A 17 17.020 25.325 22.583 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.437 26.968 22.400 1.00 0.00 H new ATOM 262 N HIS A 18 20.141 27.546 22.783 1.00 0.00 N ATOM 263 CA HIS A 18 20.723 28.540 23.748 1.00 0.00 C ATOM 264 C HIS A 18 22.127 28.937 23.287 1.00 0.00 C ATOM 265 O HIS A 18 22.465 30.103 23.220 1.00 0.00 O ATOM 266 CB HIS A 18 20.831 27.849 25.129 1.00 0.00 C ATOM 267 CG HIS A 18 19.787 26.776 25.334 1.00 0.00 C ATOM 268 ND1 HIS A 18 19.669 25.677 24.514 1.00 0.00 N ATOM 269 CD2 HIS A 18 18.842 26.602 26.306 1.00 0.00 C ATOM 270 CE1 HIS A 18 18.689 24.905 24.995 1.00 0.00 C ATOM 271 NE2 HIS A 18 18.142 25.424 26.090 1.00 0.00 N ATOM 0 H HIS A 18 20.787 26.825 22.462 1.00 0.00 H new ATOM 0 HA HIS A 18 20.094 29.429 23.802 1.00 0.00 H new ATOM 0 HB2 HIS A 18 21.823 27.408 25.232 1.00 0.00 H new ATOM 0 HB3 HIS A 18 20.732 28.599 25.914 1.00 0.00 H new ATOM 0 HD2 HIS A 18 18.666 27.284 27.125 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.379 23.972 24.548 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.378 25.041 26.647 1.00 0.00 H new ATOM 279 N SER A 19 22.946 27.965 22.965 1.00 0.00 N ATOM 280 CA SER A 19 24.335 28.279 22.508 1.00 0.00 C ATOM 281 C SER A 19 24.324 28.491 20.991 1.00 0.00 C ATOM 282 O SER A 19 24.049 27.575 20.242 1.00 0.00 O ATOM 283 CB SER A 19 25.201 27.057 22.867 1.00 0.00 C ATOM 284 OG SER A 19 24.590 26.294 23.912 1.00 0.00 O ATOM 0 H SER A 19 22.714 26.972 22.999 1.00 0.00 H new ATOM 0 HA SER A 19 24.725 29.181 22.979 1.00 0.00 H new ATOM 0 HB2 SER A 19 25.339 26.431 21.985 1.00 0.00 H new ATOM 0 HB3 SER A 19 26.191 27.386 23.182 1.00 0.00 H new ATOM 0 HG SER A 19 24.333 26.891 24.646 1.00 0.00 H new ATOM 290 N ARG A 20 24.612 29.685 20.540 1.00 0.00 N ATOM 291 CA ARG A 20 24.610 29.959 19.064 1.00 0.00 C ATOM 292 C ARG A 20 25.784 29.229 18.384 1.00 0.00 C ATOM 293 O ARG A 20 26.640 29.842 17.774 1.00 0.00 O ATOM 294 CB ARG A 20 24.768 31.482 18.941 1.00 0.00 C ATOM 295 CG ARG A 20 23.733 32.035 17.950 1.00 0.00 C ATOM 296 CD ARG A 20 22.565 32.687 18.713 1.00 0.00 C ATOM 297 NE ARG A 20 22.409 34.047 18.115 1.00 0.00 N ATOM 298 CZ ARG A 20 22.389 35.095 18.888 1.00 0.00 C ATOM 299 NH1 ARG A 20 21.322 35.355 19.588 1.00 0.00 N ATOM 300 NH2 ARG A 20 23.432 35.872 18.960 1.00 0.00 N ATOM 0 H ARG A 20 24.849 30.485 21.127 1.00 0.00 H new ATOM 0 HA ARG A 20 23.700 29.607 18.579 1.00 0.00 H new ATOM 0 HB2 ARG A 20 24.637 31.950 19.917 1.00 0.00 H new ATOM 0 HB3 ARG A 20 25.775 31.726 18.603 1.00 0.00 H new ATOM 0 HG2 ARG A 20 24.202 32.767 17.293 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.360 31.231 17.316 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.651 32.103 18.605 1.00 0.00 H new ATOM 0 HD3 ARG A 20 22.779 32.749 19.780 1.00 0.00 H new ATOM 0 HE ARG A 20 22.318 34.154 17.105 1.00 0.00 H new ATOM 0 HH11 ARG A 20 20.510 34.740 19.528 1.00 0.00 H new ATOM 0 HH12 ARG A 20 21.298 36.174 20.196 1.00 0.00 H new ATOM 0 HH21 ARG A 20 24.265 35.660 18.411 1.00 0.00 H new ATOM 0 HH22 ARG A 20 23.416 36.693 19.566 1.00 0.00 H new ATOM 314 N CYS A 21 25.831 27.925 18.490 1.00 0.00 N ATOM 315 CA CYS A 21 26.943 27.155 17.859 1.00 0.00 C ATOM 316 C CYS A 21 26.444 25.773 17.412 1.00 0.00 C ATOM 317 O CYS A 21 27.183 24.808 17.436 1.00 0.00 O ATOM 318 CB CYS A 21 28.009 26.998 18.957 1.00 0.00 C ATOM 319 SG CYS A 21 28.394 28.604 19.716 1.00 0.00 S ATOM 0 H CYS A 21 25.144 27.360 18.989 1.00 0.00 H new ATOM 0 HA CYS A 21 27.336 27.662 16.978 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.653 26.306 19.720 1.00 0.00 H new ATOM 0 HB3 CYS A 21 28.915 26.565 18.532 1.00 0.00 H new ATOM 324 N CYS A 22 25.195 25.664 17.013 1.00 0.00 N ATOM 325 CA CYS A 22 24.656 24.336 16.573 1.00 0.00 C ATOM 326 C CYS A 22 23.385 24.544 15.729 1.00 0.00 C ATOM 327 O CYS A 22 23.488 25.161 14.680 1.00 0.00 O ATOM 328 CB CYS A 22 24.344 23.571 17.870 1.00 0.00 C ATOM 329 SG CYS A 22 25.729 22.475 18.279 1.00 0.00 S ATOM 330 OXT CYS A 22 22.331 24.094 16.142 1.00 0.00 O ATOM 0 H CYS A 22 24.529 26.436 16.974 1.00 0.00 H new ATOM 0 HA CYS A 22 25.361 23.784 15.952 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.170 24.273 18.685 1.00 0.00 H new ATOM 0 HB3 CYS A 22 23.430 22.989 17.750 1.00 0.00 H new TER 335 CYS A 22