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 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.192 USER MOD Single : A 18 HIS : no HD1:sc= -8.83! C(o=-8.8!,f=-12!) USER MOD Single : A 19 SER OG : rot -87:sc= -1.95! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 27.364 31.419 27.918 1.00 0.00 N HETATM 2 CA PCA A 1 27.166 31.167 29.394 1.00 0.00 C HETATM 3 CB PCA A 1 25.709 30.678 29.494 1.00 0.00 C HETATM 4 CG PCA A 1 25.312 30.281 28.085 1.00 0.00 C HETATM 5 CD PCA A 1 26.501 30.700 27.239 1.00 0.00 C HETATM 6 OE PCA A 1 26.821 30.024 26.284 1.00 0.00 O HETATM 7 C PCA A 1 28.161 30.094 29.880 1.00 0.00 C HETATM 8 O PCA A 1 29.240 30.410 30.350 1.00 0.00 O HETATM 0 H2 PCA A 1 26.691 32.143 27.596 1.00 0.00 H new HETATM 0 HA PCA A 1 27.342 32.046 30.014 1.00 0.00 H new HETATM 0 HB2 PCA A 1 25.626 29.833 30.177 1.00 0.00 H new HETATM 0 HB3 PCA A 1 25.058 31.463 29.878 1.00 0.00 H new HETATM 0 HG2 PCA A 1 25.125 29.210 28.009 1.00 0.00 H new HETATM 0 HG3 PCA A 1 24.399 30.787 27.770 1.00 0.00 H new ATOM 16 N ARG A 2 27.815 28.834 29.753 1.00 0.00 N ATOM 17 CA ARG A 2 28.743 27.747 30.192 1.00 0.00 C ATOM 18 C ARG A 2 29.066 26.801 29.020 1.00 0.00 C ATOM 19 O ARG A 2 30.149 26.259 28.946 1.00 0.00 O ATOM 20 CB ARG A 2 28.020 26.999 31.329 1.00 0.00 C ATOM 21 CG ARG A 2 26.612 26.557 30.895 1.00 0.00 C ATOM 22 CD ARG A 2 26.319 25.156 31.446 1.00 0.00 C ATOM 23 NE ARG A 2 26.068 25.353 32.905 1.00 0.00 N ATOM 24 CZ ARG A 2 26.641 24.571 33.780 1.00 0.00 C ATOM 25 NH1 ARG A 2 26.068 23.451 34.131 1.00 0.00 N ATOM 26 NH2 ARG A 2 27.785 24.916 34.303 1.00 0.00 N ATOM 0 H ARG A 2 26.929 28.513 29.364 1.00 0.00 H new ATOM 0 HA ARG A 2 29.696 28.150 30.535 1.00 0.00 H new ATOM 0 HB2 ARG A 2 28.604 26.127 31.623 1.00 0.00 H new ATOM 0 HB3 ARG A 2 27.948 27.644 32.205 1.00 0.00 H new ATOM 0 HG2 ARG A 2 25.869 27.265 31.261 1.00 0.00 H new ATOM 0 HG3 ARG A 2 26.540 26.553 29.807 1.00 0.00 H new ATOM 0 HD2 ARG A 2 25.453 24.713 30.954 1.00 0.00 H new ATOM 0 HD3 ARG A 2 27.160 24.483 31.279 1.00 0.00 H new ATOM 0 HE ARG A 2 25.448 26.100 33.219 1.00 0.00 H new ATOM 0 HH11 ARG A 2 25.172 23.186 33.722 1.00 0.00 H new ATOM 0 HH12 ARG A 2 26.516 22.841 34.814 1.00 0.00 H new ATOM 0 HH21 ARG A 2 28.228 25.793 34.028 1.00 0.00 H new ATOM 0 HH22 ARG A 2 28.237 24.309 34.987 1.00 0.00 H new ATOM 40 N CYS A 3 28.152 26.598 28.096 1.00 0.00 N ATOM 41 CA CYS A 3 28.450 25.677 26.948 1.00 0.00 C ATOM 42 C CYS A 3 29.015 26.449 25.748 1.00 0.00 C ATOM 43 O CYS A 3 28.738 26.122 24.611 1.00 0.00 O ATOM 44 CB CYS A 3 27.109 25.044 26.568 1.00 0.00 C ATOM 45 SG CYS A 3 26.550 23.927 27.877 1.00 0.00 S ATOM 0 H CYS A 3 27.225 27.024 28.086 1.00 0.00 H new ATOM 0 HA CYS A 3 29.197 24.934 27.229 1.00 0.00 H new ATOM 0 HB2 CYS A 3 26.365 25.823 26.403 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.210 24.496 25.631 1.00 0.00 H new ATOM 50 N CYS A 4 29.806 27.464 25.976 1.00 0.00 N ATOM 51 CA CYS A 4 30.372 28.228 24.820 1.00 0.00 C ATOM 52 C CYS A 4 31.782 28.740 25.137 1.00 0.00 C ATOM 53 O CYS A 4 32.246 29.697 24.552 1.00 0.00 O ATOM 54 CB CYS A 4 29.420 29.402 24.607 1.00 0.00 C ATOM 55 SG CYS A 4 27.989 28.876 23.625 1.00 0.00 S ATOM 0 H CYS A 4 30.083 27.796 26.900 1.00 0.00 H new ATOM 0 HA CYS A 4 30.459 27.601 23.932 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.087 29.789 25.570 1.00 0.00 H new ATOM 0 HB3 CYS A 4 29.940 30.214 24.099 1.00 0.00 H new ATOM 60 N ASN A 5 32.467 28.104 26.050 1.00 0.00 N ATOM 61 CA ASN A 5 33.854 28.541 26.397 1.00 0.00 C ATOM 62 C ASN A 5 34.810 27.348 26.281 1.00 0.00 C ATOM 63 O ASN A 5 35.747 27.211 27.042 1.00 0.00 O ATOM 64 CB ASN A 5 33.770 29.034 27.842 1.00 0.00 C ATOM 65 CG ASN A 5 34.088 30.531 27.887 1.00 0.00 C ATOM 66 OD1 ASN A 5 33.225 31.354 27.652 1.00 0.00 O ATOM 67 ND2 ASN A 5 35.298 30.927 28.171 1.00 0.00 N ATOM 0 H ASN A 5 32.126 27.298 26.573 1.00 0.00 H new ATOM 0 HA ASN A 5 34.228 29.320 25.733 1.00 0.00 H new ATOM 0 HB2 ASN A 5 32.773 28.850 28.243 1.00 0.00 H new ATOM 0 HB3 ASN A 5 34.472 28.483 28.468 1.00 0.00 H new ATOM 0 HD21 ASN A 5 35.516 31.923 28.195 1.00 0.00 H new ATOM 0 HD22 ASN A 5 36.026 30.241 28.369 1.00 0.00 H new ATOM 74 N GLY A 6 34.573 26.487 25.327 1.00 0.00 N ATOM 75 CA GLY A 6 35.459 25.297 25.139 1.00 0.00 C ATOM 76 C GLY A 6 35.460 24.895 23.663 1.00 0.00 C ATOM 77 O GLY A 6 35.344 25.735 22.791 1.00 0.00 O ATOM 0 H GLY A 6 33.800 26.556 24.665 1.00 0.00 H new ATOM 0 HA2 GLY A 6 36.473 25.529 25.465 1.00 0.00 H new ATOM 0 HA3 GLY A 6 35.108 24.468 25.753 1.00 0.00 H new ATOM 81 N ARG A 7 35.582 23.622 23.375 1.00 0.00 N ATOM 82 CA ARG A 7 35.589 23.168 21.947 1.00 0.00 C ATOM 83 C ARG A 7 34.432 22.195 21.666 1.00 0.00 C ATOM 84 O ARG A 7 34.538 21.318 20.829 1.00 0.00 O ATOM 85 CB ARG A 7 36.940 22.474 21.757 1.00 0.00 C ATOM 86 CG ARG A 7 37.998 23.513 21.372 1.00 0.00 C ATOM 87 CD ARG A 7 39.381 23.040 21.832 1.00 0.00 C ATOM 88 NE ARG A 7 39.397 23.261 23.309 1.00 0.00 N ATOM 89 CZ ARG A 7 39.920 22.363 24.098 1.00 0.00 C ATOM 90 NH1 ARG A 7 41.214 22.311 24.252 1.00 0.00 N ATOM 91 NH2 ARG A 7 39.147 21.515 24.719 1.00 0.00 N ATOM 0 H ARG A 7 35.677 22.877 24.066 1.00 0.00 H new ATOM 0 HA ARG A 7 35.455 24.002 21.259 1.00 0.00 H new ATOM 0 HB2 ARG A 7 37.232 21.965 22.676 1.00 0.00 H new ATOM 0 HB3 ARG A 7 36.864 21.712 20.981 1.00 0.00 H new ATOM 0 HG2 ARG A 7 37.996 23.665 20.293 1.00 0.00 H new ATOM 0 HG3 ARG A 7 37.761 24.474 21.830 1.00 0.00 H new ATOM 0 HD2 ARG A 7 39.539 21.989 21.589 1.00 0.00 H new ATOM 0 HD3 ARG A 7 40.174 23.604 21.341 1.00 0.00 H new ATOM 0 HE ARG A 7 38.999 24.114 23.701 1.00 0.00 H new ATOM 0 HH11 ARG A 7 41.813 22.971 23.757 1.00 0.00 H new ATOM 0 HH12 ARG A 7 41.627 21.610 24.868 1.00 0.00 H new ATOM 0 HH21 ARG A 7 38.136 21.555 24.587 1.00 0.00 H new ATOM 0 HH22 ARG A 7 39.553 20.812 25.336 1.00 0.00 H new ATOM 105 N ARG A 8 33.326 22.343 22.352 1.00 0.00 N ATOM 106 CA ARG A 8 32.167 21.432 22.107 1.00 0.00 C ATOM 107 C ARG A 8 30.912 22.262 21.799 1.00 0.00 C ATOM 108 O ARG A 8 30.290 22.093 20.768 1.00 0.00 O ATOM 109 CB ARG A 8 31.994 20.627 23.401 1.00 0.00 C ATOM 110 CG ARG A 8 31.877 19.132 23.069 1.00 0.00 C ATOM 111 CD ARG A 8 33.247 18.578 22.650 1.00 0.00 C ATOM 112 NE ARG A 8 32.946 17.388 21.800 1.00 0.00 N ATOM 113 CZ ARG A 8 33.360 16.200 22.161 1.00 0.00 C ATOM 114 NH1 ARG A 8 32.609 15.458 22.922 1.00 0.00 N ATOM 115 NH2 ARG A 8 34.522 15.767 21.759 1.00 0.00 N ATOM 0 H ARG A 8 33.176 23.053 23.069 1.00 0.00 H new ATOM 0 HA ARG A 8 32.330 20.772 21.255 1.00 0.00 H new ATOM 0 HB2 ARG A 8 32.843 20.797 24.063 1.00 0.00 H new ATOM 0 HB3 ARG A 8 31.103 20.962 23.933 1.00 0.00 H new ATOM 0 HG2 ARG A 8 31.505 18.587 23.936 1.00 0.00 H new ATOM 0 HG3 ARG A 8 31.155 18.985 22.266 1.00 0.00 H new ATOM 0 HD2 ARG A 8 33.820 19.322 22.097 1.00 0.00 H new ATOM 0 HD3 ARG A 8 33.842 18.300 23.520 1.00 0.00 H new ATOM 0 HE ARG A 8 32.416 17.501 20.936 1.00 0.00 H new ATOM 0 HH11 ARG A 8 31.701 15.803 23.235 1.00 0.00 H new ATOM 0 HH12 ARG A 8 32.928 14.532 23.206 1.00 0.00 H new ATOM 0 HH21 ARG A 8 35.107 16.354 21.164 1.00 0.00 H new ATOM 0 HH22 ARG A 8 34.846 14.841 22.039 1.00 0.00 H new ATOM 129 N GLY A 9 30.537 23.156 22.677 1.00 0.00 N ATOM 130 CA GLY A 9 29.326 23.999 22.424 1.00 0.00 C ATOM 131 C GLY A 9 28.058 23.209 22.757 1.00 0.00 C ATOM 132 O GLY A 9 27.252 23.624 23.572 1.00 0.00 O ATOM 0 H GLY A 9 31.016 23.340 23.559 1.00 0.00 H new ATOM 0 HA2 GLY A 9 29.370 24.904 23.030 1.00 0.00 H new ATOM 0 HA3 GLY A 9 29.304 24.315 21.381 1.00 0.00 H new ATOM 136 N CYS A 10 27.884 22.070 22.148 1.00 0.00 N ATOM 137 CA CYS A 10 26.685 21.236 22.430 1.00 0.00 C ATOM 138 C CYS A 10 27.109 20.048 23.273 1.00 0.00 C ATOM 139 O CYS A 10 27.393 18.969 22.784 1.00 0.00 O ATOM 140 CB CYS A 10 26.154 20.798 21.074 1.00 0.00 C ATOM 141 SG CYS A 10 24.354 21.017 21.047 1.00 0.00 S ATOM 0 H CYS A 10 28.528 21.678 21.461 1.00 0.00 H new ATOM 0 HA CYS A 10 25.912 21.772 22.982 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.617 21.385 20.281 1.00 0.00 H new ATOM 0 HB3 CYS A 10 26.409 19.755 20.889 1.00 0.00 H new ATOM 146 N SER A 11 27.173 20.271 24.540 1.00 0.00 N ATOM 147 CA SER A 11 27.605 19.206 25.496 1.00 0.00 C ATOM 148 C SER A 11 26.414 18.321 25.886 1.00 0.00 C ATOM 149 O SER A 11 26.560 17.131 26.092 1.00 0.00 O ATOM 150 CB SER A 11 28.117 19.979 26.716 1.00 0.00 C ATOM 151 OG SER A 11 29.005 21.009 26.284 1.00 0.00 O ATOM 0 H SER A 11 26.941 21.163 24.976 1.00 0.00 H new ATOM 0 HA SER A 11 28.360 18.545 25.071 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.280 20.411 27.264 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.631 19.303 27.400 1.00 0.00 H new ATOM 0 HG SER A 11 29.333 21.506 27.062 1.00 0.00 H new ATOM 157 N SER A 12 25.238 18.882 25.969 1.00 0.00 N ATOM 158 CA SER A 12 24.041 18.063 26.323 1.00 0.00 C ATOM 159 C SER A 12 22.821 18.589 25.550 1.00 0.00 C ATOM 160 O SER A 12 22.946 19.055 24.435 1.00 0.00 O ATOM 161 CB SER A 12 23.868 18.272 27.835 1.00 0.00 C ATOM 162 OG SER A 12 25.132 18.176 28.483 1.00 0.00 O ATOM 0 H SER A 12 25.053 19.872 25.807 1.00 0.00 H new ATOM 0 HA SER A 12 24.148 17.008 26.072 1.00 0.00 H new ATOM 0 HB2 SER A 12 23.423 19.248 28.028 1.00 0.00 H new ATOM 0 HB3 SER A 12 23.184 17.525 28.239 1.00 0.00 H new ATOM 0 HG SER A 12 25.017 18.311 29.447 1.00 0.00 H new ATOM 168 N ARG A 13 21.653 18.572 26.142 1.00 0.00 N ATOM 169 CA ARG A 13 20.451 19.121 25.436 1.00 0.00 C ATOM 170 C ARG A 13 20.174 20.547 25.932 1.00 0.00 C ATOM 171 O ARG A 13 19.313 21.231 25.423 1.00 0.00 O ATOM 172 CB ARG A 13 19.290 18.184 25.796 1.00 0.00 C ATOM 173 CG ARG A 13 18.969 17.273 24.603 1.00 0.00 C ATOM 174 CD ARG A 13 17.905 17.933 23.716 1.00 0.00 C ATOM 175 NE ARG A 13 17.820 17.072 22.498 1.00 0.00 N ATOM 176 CZ ARG A 13 16.748 17.093 21.757 1.00 0.00 C ATOM 177 NH1 ARG A 13 15.635 16.592 22.216 1.00 0.00 N ATOM 178 NH2 ARG A 13 16.798 17.607 20.555 1.00 0.00 N ATOM 0 H ARG A 13 21.478 18.205 27.077 1.00 0.00 H new ATOM 0 HA ARG A 13 20.592 19.171 24.356 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.553 17.581 26.665 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.410 18.767 26.067 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.873 17.085 24.024 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.611 16.306 24.958 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.944 17.987 24.228 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.186 18.954 23.458 1.00 0.00 H new ATOM 0 HE ARG A 13 18.602 16.467 22.246 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.606 16.186 23.151 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.793 16.606 21.640 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.674 17.990 20.200 1.00 0.00 H new ATOM 0 HH22 ARG A 13 15.961 17.625 19.973 1.00 0.00 H new ATOM 192 N TRP A 14 20.904 20.990 26.924 1.00 0.00 N ATOM 193 CA TRP A 14 20.710 22.363 27.474 1.00 0.00 C ATOM 194 C TRP A 14 21.581 23.378 26.725 1.00 0.00 C ATOM 195 O TRP A 14 21.328 24.548 26.736 1.00 0.00 O ATOM 196 CB TRP A 14 21.178 22.243 28.927 1.00 0.00 C ATOM 197 CG TRP A 14 21.172 23.583 29.583 1.00 0.00 C ATOM 198 CD1 TRP A 14 20.222 24.008 30.424 1.00 0.00 C ATOM 199 CD2 TRP A 14 22.141 24.664 29.476 1.00 0.00 C ATOM 200 NE1 TRP A 14 20.540 25.282 30.858 1.00 0.00 N ATOM 201 CE2 TRP A 14 21.717 25.730 30.297 1.00 0.00 C ATOM 202 CE3 TRP A 14 23.329 24.821 28.755 1.00 0.00 C ATOM 203 CZ2 TRP A 14 22.457 26.909 30.399 1.00 0.00 C ATOM 204 CZ3 TRP A 14 24.071 26.001 28.847 1.00 0.00 C ATOM 205 CH2 TRP A 14 23.640 27.049 29.672 1.00 0.00 C ATOM 0 H TRP A 14 21.637 20.449 27.382 1.00 0.00 H new ATOM 0 HA TRP A 14 19.680 22.708 27.380 1.00 0.00 H new ATOM 0 HB2 TRP A 14 20.525 21.561 29.472 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.181 21.819 28.960 1.00 0.00 H new ATOM 0 HD1 TRP A 14 19.347 23.446 30.717 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.974 25.823 31.512 1.00 0.00 H new ATOM 0 HE3 TRP A 14 23.677 24.020 28.119 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 22.115 27.710 31.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 24.983 26.107 28.278 1.00 0.00 H new ATOM 0 HH2 TRP A 14 24.219 27.958 29.745 1.00 0.00 H new ATOM 216 N CYS A 15 22.626 22.964 26.091 1.00 0.00 N ATOM 217 CA CYS A 15 23.481 23.984 25.406 1.00 0.00 C ATOM 218 C CYS A 15 22.969 24.282 23.990 1.00 0.00 C ATOM 219 O CYS A 15 23.659 24.072 23.009 1.00 0.00 O ATOM 220 CB CYS A 15 24.893 23.393 25.354 1.00 0.00 C ATOM 221 SG CYS A 15 25.313 22.619 26.944 1.00 0.00 S ATOM 0 H CYS A 15 22.931 21.994 26.010 1.00 0.00 H new ATOM 0 HA CYS A 15 23.462 24.930 25.947 1.00 0.00 H new ATOM 0 HB2 CYS A 15 24.956 22.655 24.555 1.00 0.00 H new ATOM 0 HB3 CYS A 15 25.614 24.177 25.122 1.00 0.00 H new ATOM 226 N ARG A 16 21.771 24.798 23.894 1.00 0.00 N ATOM 227 CA ARG A 16 21.184 25.160 22.558 1.00 0.00 C ATOM 228 C ARG A 16 20.199 26.323 22.733 1.00 0.00 C ATOM 229 O ARG A 16 20.258 27.299 22.019 1.00 0.00 O ATOM 230 CB ARG A 16 20.470 23.909 22.016 1.00 0.00 C ATOM 231 CG ARG A 16 19.984 23.003 23.159 1.00 0.00 C ATOM 232 CD ARG A 16 18.518 22.632 22.920 1.00 0.00 C ATOM 233 NE ARG A 16 18.542 21.653 21.793 1.00 0.00 N ATOM 234 CZ ARG A 16 18.380 22.066 20.558 1.00 0.00 C ATOM 235 NH1 ARG A 16 17.330 22.778 20.242 1.00 0.00 N ATOM 236 NH2 ARG A 16 19.271 21.772 19.655 1.00 0.00 N ATOM 0 H ARG A 16 21.163 24.988 24.691 1.00 0.00 H new ATOM 0 HA ARG A 16 21.955 25.479 21.857 1.00 0.00 H new ATOM 0 HB2 ARG A 16 19.621 24.210 21.402 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.149 23.351 21.371 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.596 22.102 23.210 1.00 0.00 H new ATOM 0 HG3 ARG A 16 20.091 23.515 24.115 1.00 0.00 H new ATOM 0 HD2 ARG A 16 18.072 22.194 23.813 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.926 23.511 22.666 1.00 0.00 H new ATOM 0 HE ARG A 16 18.685 20.661 21.983 1.00 0.00 H new ATOM 0 HH11 ARG A 16 16.639 23.011 20.955 1.00 0.00 H new ATOM 0 HH12 ARG A 16 17.202 23.100 19.283 1.00 0.00 H new ATOM 0 HH21 ARG A 16 20.092 21.222 19.909 1.00 0.00 H new ATOM 0 HH22 ARG A 16 19.148 22.091 18.694 1.00 0.00 H new ATOM 250 N ASP A 17 19.311 26.234 23.702 1.00 0.00 N ATOM 251 CA ASP A 17 18.333 27.349 23.939 1.00 0.00 C ATOM 252 C ASP A 17 18.930 28.392 24.905 1.00 0.00 C ATOM 253 O ASP A 17 18.219 29.201 25.469 1.00 0.00 O ATOM 254 CB ASP A 17 17.119 26.672 24.588 1.00 0.00 C ATOM 255 CG ASP A 17 16.277 25.954 23.532 1.00 0.00 C ATOM 256 OD1 ASP A 17 15.612 26.632 22.773 1.00 0.00 O ATOM 257 OD2 ASP A 17 16.295 24.733 23.510 1.00 0.00 O ATOM 0 H ASP A 17 19.222 25.440 24.336 1.00 0.00 H new ATOM 0 HA ASP A 17 18.078 27.873 23.018 1.00 0.00 H new ATOM 0 HB2 ASP A 17 17.453 25.959 25.342 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.511 27.417 25.101 1.00 0.00 H new ATOM 262 N HIS A 18 20.233 28.374 25.092 1.00 0.00 N ATOM 263 CA HIS A 18 20.895 29.349 26.019 1.00 0.00 C ATOM 264 C HIS A 18 22.289 29.680 25.483 1.00 0.00 C ATOM 265 O HIS A 18 22.648 30.828 25.317 1.00 0.00 O ATOM 266 CB HIS A 18 21.057 28.673 27.407 1.00 0.00 C ATOM 267 CG HIS A 18 20.083 27.542 27.646 1.00 0.00 C ATOM 268 ND1 HIS A 18 19.939 26.483 26.782 1.00 0.00 N ATOM 269 CD2 HIS A 18 19.243 27.274 28.689 1.00 0.00 C ATOM 270 CE1 HIS A 18 19.046 25.638 27.313 1.00 0.00 C ATOM 271 NE2 HIS A 18 18.583 26.073 28.475 1.00 0.00 N ATOM 0 H HIS A 18 20.869 27.719 24.637 1.00 0.00 H new ATOM 0 HA HIS A 18 20.296 30.256 26.097 1.00 0.00 H new ATOM 0 HB2 HIS A 18 22.074 28.291 27.500 1.00 0.00 H new ATOM 0 HB3 HIS A 18 20.926 29.425 28.185 1.00 0.00 H new ATOM 0 HD2 HIS A 18 19.112 27.906 29.555 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.740 24.712 26.849 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.894 25.624 29.079 1.00 0.00 H new ATOM 279 N SER A 19 23.076 28.668 25.225 1.00 0.00 N ATOM 280 CA SER A 19 24.456 28.901 24.710 1.00 0.00 C ATOM 281 C SER A 19 24.439 28.963 23.180 1.00 0.00 C ATOM 282 O SER A 19 24.087 28.001 22.523 1.00 0.00 O ATOM 283 CB SER A 19 25.306 27.708 25.177 1.00 0.00 C ATOM 284 OG SER A 19 24.575 26.903 26.102 1.00 0.00 O ATOM 0 H SER A 19 22.821 27.688 25.349 1.00 0.00 H new ATOM 0 HA SER A 19 24.861 29.843 25.080 1.00 0.00 H new ATOM 0 HB2 SER A 19 25.602 27.106 24.317 1.00 0.00 H new ATOM 0 HB3 SER A 19 26.222 28.068 25.645 1.00 0.00 H new ATOM 0 HG SER A 19 24.694 27.256 27.008 1.00 0.00 H new ATOM 290 N ARG A 20 24.827 30.076 22.609 1.00 0.00 N ATOM 291 CA ARG A 20 24.844 30.192 21.115 1.00 0.00 C ATOM 292 C ARG A 20 25.976 29.328 20.537 1.00 0.00 C ATOM 293 O ARG A 20 26.919 29.828 19.955 1.00 0.00 O ATOM 294 CB ARG A 20 25.091 31.680 20.827 1.00 0.00 C ATOM 295 CG ARG A 20 23.852 32.298 20.176 1.00 0.00 C ATOM 296 CD ARG A 20 23.997 32.259 18.651 1.00 0.00 C ATOM 297 NE ARG A 20 22.781 32.946 18.127 1.00 0.00 N ATOM 298 CZ ARG A 20 22.825 33.553 16.974 1.00 0.00 C ATOM 299 NH1 ARG A 20 23.333 34.752 16.893 1.00 0.00 N ATOM 300 NH2 ARG A 20 22.365 32.952 15.908 1.00 0.00 N ATOM 0 H ARG A 20 25.133 30.910 23.111 1.00 0.00 H new ATOM 0 HA ARG A 20 23.915 29.847 20.661 1.00 0.00 H new ATOM 0 HB2 ARG A 20 25.325 32.204 21.753 1.00 0.00 H new ATOM 0 HB3 ARG A 20 25.953 31.794 20.169 1.00 0.00 H new ATOM 0 HG2 ARG A 20 22.959 31.752 20.480 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.727 33.327 20.513 1.00 0.00 H new ATOM 0 HD2 ARG A 20 24.906 32.766 18.328 1.00 0.00 H new ATOM 0 HD3 ARG A 20 24.058 31.233 18.287 1.00 0.00 H new ATOM 0 HE ARG A 20 21.917 32.941 18.669 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.694 35.211 17.730 1.00 0.00 H new ATOM 0 HH12 ARG A 20 23.370 35.231 15.993 1.00 0.00 H new ATOM 0 HH21 ARG A 20 21.974 32.013 15.981 1.00 0.00 H new ATOM 0 HH22 ARG A 20 22.397 33.422 15.004 1.00 0.00 H new ATOM 314 N CYS A 21 25.893 28.034 20.707 1.00 0.00 N ATOM 315 CA CYS A 21 26.963 27.128 20.183 1.00 0.00 C ATOM 316 C CYS A 21 26.361 25.828 19.632 1.00 0.00 C ATOM 317 O CYS A 21 27.013 24.800 19.608 1.00 0.00 O ATOM 318 CB CYS A 21 27.854 26.826 21.391 1.00 0.00 C ATOM 319 SG CYS A 21 28.781 28.312 21.853 1.00 0.00 S ATOM 0 H CYS A 21 25.127 27.562 21.188 1.00 0.00 H new ATOM 0 HA CYS A 21 27.515 27.589 19.364 1.00 0.00 H new ATOM 0 HB2 CYS A 21 27.244 26.491 22.230 1.00 0.00 H new ATOM 0 HB3 CYS A 21 28.543 26.015 21.153 1.00 0.00 H new ATOM 324 N CYS A 22 25.129 25.863 19.180 1.00 0.00 N ATOM 325 CA CYS A 22 24.491 24.628 18.618 1.00 0.00 C ATOM 326 C CYS A 22 23.275 25.011 17.765 1.00 0.00 C ATOM 327 O CYS A 22 23.264 24.669 16.598 1.00 0.00 O ATOM 328 CB CYS A 22 24.053 23.784 19.825 1.00 0.00 C ATOM 329 SG CYS A 22 23.999 22.036 19.339 1.00 0.00 S ATOM 330 OXT CYS A 22 22.369 25.628 18.298 1.00 0.00 O ATOM 0 H CYS A 22 24.537 26.694 19.176 1.00 0.00 H new ATOM 0 HA CYS A 22 25.180 24.075 17.980 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.748 23.923 20.653 1.00 0.00 H new ATOM 0 HB3 CYS A 22 23.073 24.108 20.174 1.00 0.00 H new TER 335 CYS A 22