USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 hydrogens (0 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 Single : A 3 SER OG : rot 74:sc= 0.698 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -132:sc= -0.0505 (180deg=-0.485) USER MOD Single : A 15 ASN : amide:sc= -14.7! C(o=-15!,f=-20!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.671 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N ILE A 2 19.706 7.996 5.905 1.00 0.00 N ATOM 19 CA ILE A 2 19.751 6.921 4.871 1.00 0.00 C ATOM 20 C ILE A 2 18.408 6.208 4.787 1.00 0.00 C ATOM 21 O ILE A 2 17.537 6.381 5.615 1.00 0.00 O ATOM 22 CB ILE A 2 20.819 5.934 5.354 1.00 0.00 C ATOM 23 CG1 ILE A 2 22.217 6.505 5.055 1.00 0.00 C ATOM 24 CG2 ILE A 2 20.638 4.579 4.654 1.00 0.00 C ATOM 25 CD1 ILE A 2 23.240 5.369 4.908 1.00 0.00 C ATOM 0 HA ILE A 2 19.974 7.327 3.884 1.00 0.00 H new ATOM 0 HB ILE A 2 20.715 5.786 6.429 1.00 0.00 H new ATOM 0 HG12 ILE A 2 22.187 7.096 4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 2 22.522 7.176 5.858 1.00 0.00 H new ATOM 0 HG21 ILE A 2 21.401 3.884 5.004 1.00 0.00 H new ATOM 0 HG22 ILE A 2 19.651 4.179 4.885 1.00 0.00 H new ATOM 0 HG23 ILE A 2 20.733 4.711 3.576 1.00 0.00 H new ATOM 0 HD11 ILE A 2 24.223 5.790 4.697 1.00 0.00 H new ATOM 0 HD12 ILE A 2 23.282 4.795 5.834 1.00 0.00 H new ATOM 0 HD13 ILE A 2 22.942 4.715 4.089 1.00 0.00 H new ATOM 37 N SER A 3 18.264 5.379 3.801 1.00 0.00 N ATOM 38 CA SER A 3 17.016 4.596 3.647 1.00 0.00 C ATOM 39 C SER A 3 17.145 3.652 2.452 1.00 0.00 C ATOM 40 O SER A 3 17.829 3.943 1.491 1.00 0.00 O ATOM 41 CB SER A 3 15.906 5.619 3.419 1.00 0.00 C ATOM 42 OG SER A 3 15.426 6.082 4.675 1.00 0.00 O ATOM 0 H SER A 3 18.969 5.208 3.084 1.00 0.00 H new ATOM 0 HA SER A 3 16.805 3.981 4.522 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.282 6.455 2.830 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.093 5.169 2.850 1.00 0.00 H new ATOM 0 HG SER A 3 16.085 6.688 5.074 1.00 0.00 H new ATOM 48 N CYS A 4 16.495 2.527 2.504 1.00 0.00 N ATOM 49 CA CYS A 4 16.582 1.563 1.372 1.00 0.00 C ATOM 50 C CYS A 4 15.836 0.280 1.715 1.00 0.00 C ATOM 51 O CYS A 4 15.248 0.151 2.770 1.00 0.00 O ATOM 52 CB CYS A 4 18.073 1.266 1.210 1.00 0.00 C ATOM 53 SG CYS A 4 18.796 0.896 2.831 1.00 0.00 S ATOM 0 H CYS A 4 15.906 2.231 3.282 1.00 0.00 H new ATOM 0 HA CYS A 4 16.140 1.966 0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 4 18.215 0.422 0.535 1.00 0.00 H new ATOM 0 HB3 CYS A 4 18.578 2.121 0.761 1.00 0.00 H new ATOM 58 N GLU A 5 15.874 -0.680 0.838 1.00 0.00 N ATOM 59 CA GLU A 5 15.186 -1.966 1.124 1.00 0.00 C ATOM 60 C GLU A 5 15.968 -2.716 2.201 1.00 0.00 C ATOM 61 O GLU A 5 17.064 -3.181 1.960 1.00 0.00 O ATOM 62 CB GLU A 5 15.207 -2.734 -0.198 1.00 0.00 C ATOM 63 CG GLU A 5 14.429 -1.950 -1.256 1.00 0.00 C ATOM 64 CD GLU A 5 14.003 -2.895 -2.381 1.00 0.00 C ATOM 65 OE1 GLU A 5 13.070 -3.652 -2.170 1.00 0.00 O ATOM 66 OE2 GLU A 5 14.617 -2.846 -3.433 1.00 0.00 O ATOM 0 H GLU A 5 16.350 -0.630 -0.063 1.00 0.00 H new ATOM 0 HA GLU A 5 14.167 -1.834 1.487 1.00 0.00 H new ATOM 0 HB2 GLU A 5 16.235 -2.886 -0.526 1.00 0.00 H new ATOM 0 HB3 GLU A 5 14.766 -3.722 -0.064 1.00 0.00 H new ATOM 0 HG2 GLU A 5 13.552 -1.484 -0.807 1.00 0.00 H new ATOM 0 HG3 GLU A 5 15.047 -1.146 -1.656 1.00 0.00 H new ATOM 73 N PRO A 6 15.383 -2.797 3.363 1.00 0.00 N ATOM 74 CA PRO A 6 16.042 -3.486 4.498 1.00 0.00 C ATOM 75 C PRO A 6 16.276 -4.960 4.178 1.00 0.00 C ATOM 76 O PRO A 6 15.387 -5.665 3.745 1.00 0.00 O ATOM 77 CB PRO A 6 15.062 -3.291 5.654 1.00 0.00 C ATOM 78 CG PRO A 6 13.747 -3.035 4.997 1.00 0.00 C ATOM 79 CD PRO A 6 14.059 -2.286 3.728 1.00 0.00 C ATOM 0 HA PRO A 6 17.031 -3.090 4.730 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.021 -4.174 6.291 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.358 -2.454 6.287 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.229 -3.970 4.782 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.094 -2.451 5.645 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.321 -2.484 2.950 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.072 -1.208 3.888 1.00 0.00 H new ATOM 87 N GLY A 7 17.478 -5.425 4.378 1.00 0.00 N ATOM 88 CA GLY A 7 17.789 -6.846 4.075 1.00 0.00 C ATOM 89 C GLY A 7 18.399 -6.935 2.675 1.00 0.00 C ATOM 90 O GLY A 7 18.857 -7.977 2.252 1.00 0.00 O ATOM 0 H GLY A 7 18.260 -4.878 4.740 1.00 0.00 H new ATOM 0 HA2 GLY A 7 18.483 -7.245 4.814 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.883 -7.450 4.130 1.00 0.00 H new ATOM 94 N LYS A 8 18.406 -5.846 1.951 1.00 0.00 N ATOM 95 CA LYS A 8 18.984 -5.871 0.578 1.00 0.00 C ATOM 96 C LYS A 8 20.348 -5.179 0.551 1.00 0.00 C ATOM 97 O LYS A 8 20.783 -4.570 1.514 1.00 0.00 O ATOM 98 CB LYS A 8 17.991 -5.113 -0.299 1.00 0.00 C ATOM 99 CG LYS A 8 16.564 -5.545 0.047 1.00 0.00 C ATOM 100 CD LYS A 8 16.452 -7.067 -0.055 1.00 0.00 C ATOM 101 CE LYS A 8 16.675 -7.500 -1.505 1.00 0.00 C ATOM 102 NZ LYS A 8 16.551 -8.984 -1.487 1.00 0.00 N ATOM 0 H LYS A 8 18.037 -4.944 2.252 1.00 0.00 H new ATOM 0 HA LYS A 8 19.139 -6.892 0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.103 -4.039 -0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 8 18.196 -5.310 -1.351 1.00 0.00 H new ATOM 0 HG2 LYS A 8 16.308 -5.218 1.055 1.00 0.00 H new ATOM 0 HG3 LYS A 8 15.855 -5.071 -0.632 1.00 0.00 H new ATOM 0 HD2 LYS A 8 17.188 -7.541 0.594 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.470 -7.393 0.286 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.937 -7.050 -2.169 1.00 0.00 H new ATOM 0 HE3 LYS A 8 17.657 -7.190 -1.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 16.692 -9.356 -2.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 17.270 -9.385 -0.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 15.604 -9.249 -1.149 1.00 0.00 H new ATOM 116 N THR A 9 21.025 -5.269 -0.554 1.00 0.00 N ATOM 117 CA THR A 9 22.363 -4.629 -0.661 1.00 0.00 C ATOM 118 C THR A 9 22.443 -3.765 -1.914 1.00 0.00 C ATOM 119 O THR A 9 21.695 -3.943 -2.856 1.00 0.00 O ATOM 120 CB THR A 9 23.343 -5.795 -0.770 1.00 0.00 C ATOM 121 OG1 THR A 9 23.052 -6.757 0.234 1.00 0.00 O ATOM 122 CG2 THR A 9 24.776 -5.295 -0.602 1.00 0.00 C ATOM 0 H THR A 9 20.710 -5.759 -1.391 1.00 0.00 H new ATOM 0 HA THR A 9 22.576 -3.980 0.189 1.00 0.00 H new ATOM 0 HB THR A 9 23.241 -6.253 -1.754 1.00 0.00 H new ATOM 0 HG1 THR A 9 23.680 -7.505 0.162 1.00 0.00 H new ATOM 0 HG21 THR A 9 25.466 -6.135 -0.682 1.00 0.00 H new ATOM 0 HG22 THR A 9 25.001 -4.566 -1.380 1.00 0.00 H new ATOM 0 HG23 THR A 9 24.886 -4.827 0.376 1.00 0.00 H new ATOM 130 N PHE A 10 23.359 -2.842 -1.941 1.00 0.00 N ATOM 131 CA PHE A 10 23.503 -1.981 -3.141 1.00 0.00 C ATOM 132 C PHE A 10 24.888 -1.342 -3.164 1.00 0.00 C ATOM 133 O PHE A 10 25.797 -1.780 -2.488 1.00 0.00 O ATOM 134 CB PHE A 10 22.400 -0.924 -3.038 1.00 0.00 C ATOM 135 CG PHE A 10 22.333 -0.343 -1.644 1.00 0.00 C ATOM 136 CD1 PHE A 10 23.445 0.295 -1.084 1.00 0.00 C ATOM 137 CD2 PHE A 10 21.138 -0.414 -0.917 1.00 0.00 C ATOM 138 CE1 PHE A 10 23.355 0.853 0.194 1.00 0.00 C ATOM 139 CE2 PHE A 10 21.064 0.145 0.362 1.00 0.00 C ATOM 140 CZ PHE A 10 22.181 0.780 0.911 1.00 0.00 C ATOM 0 H PHE A 10 24.014 -2.647 -1.184 1.00 0.00 H new ATOM 0 HA PHE A 10 23.406 -2.549 -4.066 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.586 -0.128 -3.759 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.439 -1.370 -3.296 1.00 0.00 H new ATOM 0 HD1 PHE A 10 24.370 0.356 -1.638 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.274 -0.901 -1.345 1.00 0.00 H new ATOM 0 HE1 PHE A 10 24.214 1.346 0.624 1.00 0.00 H new ATOM 0 HE2 PHE A 10 20.144 0.086 0.925 1.00 0.00 H new ATOM 0 HZ PHE A 10 22.124 1.214 1.898 1.00 0.00 H new ATOM 150 N LYS A 11 25.056 -0.321 -3.944 1.00 0.00 N ATOM 151 CA LYS A 11 26.388 0.343 -4.026 1.00 0.00 C ATOM 152 C LYS A 11 26.406 1.597 -3.150 1.00 0.00 C ATOM 153 O LYS A 11 27.266 1.767 -2.309 1.00 0.00 O ATOM 154 CB LYS A 11 26.554 0.718 -5.500 1.00 0.00 C ATOM 155 CG LYS A 11 28.034 0.951 -5.806 1.00 0.00 C ATOM 156 CD LYS A 11 28.545 -0.154 -6.734 1.00 0.00 C ATOM 157 CE LYS A 11 30.056 -0.005 -6.924 1.00 0.00 C ATOM 158 NZ LYS A 11 30.239 0.211 -8.386 1.00 0.00 N ATOM 0 H LYS A 11 24.330 0.088 -4.532 1.00 0.00 H new ATOM 0 HA LYS A 11 27.194 -0.302 -3.676 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.162 -0.077 -6.134 1.00 0.00 H new ATOM 0 HB3 LYS A 11 25.980 1.617 -5.724 1.00 0.00 H new ATOM 0 HG2 LYS A 11 28.170 1.926 -6.275 1.00 0.00 H new ATOM 0 HG3 LYS A 11 28.610 0.959 -4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 11 28.316 -1.132 -6.312 1.00 0.00 H new ATOM 0 HD3 LYS A 11 28.039 -0.096 -7.698 1.00 0.00 H new ATOM 0 HE2 LYS A 11 30.446 0.835 -6.349 1.00 0.00 H new ATOM 0 HE3 LYS A 11 30.586 -0.896 -6.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 31.251 0.322 -8.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 29.865 -0.607 -8.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 29.729 1.069 -8.677 1.00 0.00 H new ATOM 172 N ASP A 12 25.461 2.477 -3.341 1.00 0.00 N ATOM 173 CA ASP A 12 25.423 3.719 -2.519 1.00 0.00 C ATOM 174 C ASP A 12 26.728 4.510 -2.705 1.00 0.00 C ATOM 175 O ASP A 12 26.945 5.118 -3.734 1.00 0.00 O ATOM 176 CB ASP A 12 25.263 3.227 -1.080 1.00 0.00 C ATOM 177 CG ASP A 12 25.060 4.423 -0.149 1.00 0.00 C ATOM 178 OD1 ASP A 12 25.052 5.539 -0.643 1.00 0.00 O ATOM 179 OD2 ASP A 12 24.918 4.204 1.043 1.00 0.00 O ATOM 0 H ASP A 12 24.714 2.389 -4.030 1.00 0.00 H new ATOM 0 HA ASP A 12 24.614 4.393 -2.801 1.00 0.00 H new ATOM 0 HB2 ASP A 12 24.412 2.549 -1.009 1.00 0.00 H new ATOM 0 HB3 ASP A 12 26.145 2.663 -0.777 1.00 0.00 H new ATOM 184 N LYS A 13 27.601 4.513 -1.728 1.00 0.00 N ATOM 185 CA LYS A 13 28.876 5.268 -1.877 1.00 0.00 C ATOM 186 C LYS A 13 29.635 4.782 -3.116 1.00 0.00 C ATOM 187 O LYS A 13 29.063 4.195 -4.013 1.00 0.00 O ATOM 188 CB LYS A 13 29.675 4.967 -0.608 1.00 0.00 C ATOM 189 CG LYS A 13 28.782 5.160 0.619 1.00 0.00 C ATOM 190 CD LYS A 13 29.646 5.529 1.827 1.00 0.00 C ATOM 191 CE LYS A 13 28.785 6.237 2.875 1.00 0.00 C ATOM 192 NZ LYS A 13 28.599 7.619 2.349 1.00 0.00 N ATOM 0 H LYS A 13 27.484 4.027 -0.839 1.00 0.00 H new ATOM 0 HA LYS A 13 28.707 6.337 -2.004 1.00 0.00 H new ATOM 0 HB2 LYS A 13 30.053 3.945 -0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 13 30.541 5.626 -0.547 1.00 0.00 H new ATOM 0 HG2 LYS A 13 28.050 5.945 0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 13 28.224 4.246 0.823 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.093 4.632 2.255 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.466 6.177 1.517 1.00 0.00 H new ATOM 0 HE2 LYS A 13 27.828 5.732 3.006 1.00 0.00 H new ATOM 0 HE3 LYS A 13 29.276 6.247 3.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 28.798 8.307 3.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 29.251 7.779 1.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 27.619 7.737 2.022 1.00 0.00 H new ATOM 206 N CYS A 14 30.919 5.015 -3.175 1.00 0.00 N ATOM 207 CA CYS A 14 31.698 4.556 -4.361 1.00 0.00 C ATOM 208 C CYS A 14 32.124 3.096 -4.182 1.00 0.00 C ATOM 209 O CYS A 14 32.693 2.496 -5.071 1.00 0.00 O ATOM 210 CB CYS A 14 32.927 5.476 -4.429 1.00 0.00 C ATOM 211 SG CYS A 14 34.172 4.948 -3.217 1.00 0.00 S ATOM 0 H CYS A 14 31.459 5.500 -2.458 1.00 0.00 H new ATOM 0 HA CYS A 14 31.111 4.606 -5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 14 33.353 5.453 -5.432 1.00 0.00 H new ATOM 0 HB3 CYS A 14 32.631 6.506 -4.232 1.00 0.00 H new ATOM 216 N ASN A 15 31.864 2.521 -3.040 1.00 0.00 N ATOM 217 CA ASN A 15 32.268 1.115 -2.819 1.00 0.00 C ATOM 218 C ASN A 15 31.035 0.218 -2.809 1.00 0.00 C ATOM 219 O ASN A 15 30.310 0.154 -3.782 1.00 0.00 O ATOM 220 CB ASN A 15 32.988 1.140 -1.472 1.00 0.00 C ATOM 221 CG ASN A 15 34.390 1.708 -1.701 1.00 0.00 C ATOM 222 OD1 ASN A 15 35.099 1.261 -2.576 1.00 0.00 O ATOM 223 ND2 ASN A 15 34.819 2.697 -0.973 1.00 0.00 N ATOM 0 H ASN A 15 31.390 2.968 -2.255 1.00 0.00 H new ATOM 0 HA ASN A 15 32.914 0.715 -3.601 1.00 0.00 H new ATOM 0 HB2 ASN A 15 32.440 1.753 -0.757 1.00 0.00 H new ATOM 0 HB3 ASN A 15 33.047 0.136 -1.052 1.00 0.00 H new ATOM 0 HD21 ASN A 15 35.745 3.090 -1.141 1.00 0.00 H new ATOM 0 HD22 ASN A 15 34.229 3.080 -0.234 1.00 0.00 H new ATOM 230 N THR A 16 30.773 -0.481 -1.743 1.00 0.00 N ATOM 231 CA THR A 16 29.559 -1.358 -1.758 1.00 0.00 C ATOM 232 C THR A 16 28.873 -1.393 -0.401 1.00 0.00 C ATOM 233 O THR A 16 29.477 -1.715 0.600 1.00 0.00 O ATOM 234 CB THR A 16 30.050 -2.747 -2.129 1.00 0.00 C ATOM 235 OG1 THR A 16 31.461 -2.731 -2.304 1.00 0.00 O ATOM 236 CG2 THR A 16 29.369 -3.187 -3.425 1.00 0.00 C ATOM 0 H THR A 16 31.323 -0.490 -0.884 1.00 0.00 H new ATOM 0 HA THR A 16 28.823 -0.979 -2.467 1.00 0.00 H new ATOM 0 HB THR A 16 29.804 -3.447 -1.331 1.00 0.00 H new ATOM 0 HG1 THR A 16 31.771 -3.630 -2.541 1.00 0.00 H new ATOM 0 HG21 THR A 16 29.716 -4.183 -3.698 1.00 0.00 H new ATOM 0 HG22 THR A 16 28.289 -3.206 -3.280 1.00 0.00 H new ATOM 0 HG23 THR A 16 29.616 -2.486 -4.222 1.00 0.00 H new ATOM 244 N CYS A 17 27.609 -1.088 -0.359 1.00 0.00 N ATOM 245 CA CYS A 17 26.890 -1.118 0.945 1.00 0.00 C ATOM 246 C CYS A 17 25.906 -2.278 1.021 1.00 0.00 C ATOM 247 O CYS A 17 25.717 -3.019 0.081 1.00 0.00 O ATOM 248 CB CYS A 17 26.129 0.189 1.056 1.00 0.00 C ATOM 249 SG CYS A 17 27.275 1.596 1.165 1.00 0.00 S ATOM 0 H CYS A 17 27.044 -0.821 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 17 27.607 -1.248 1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 17 25.478 0.311 0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 17 25.487 0.168 1.937 1.00 0.00 H new ATOM 254 N ARG A 18 25.272 -2.418 2.150 1.00 0.00 N ATOM 255 CA ARG A 18 24.277 -3.502 2.339 1.00 0.00 C ATOM 256 C ARG A 18 23.123 -2.978 3.192 1.00 0.00 C ATOM 257 O ARG A 18 23.194 -2.998 4.408 1.00 0.00 O ATOM 258 CB ARG A 18 25.031 -4.613 3.071 1.00 0.00 C ATOM 259 CG ARG A 18 24.031 -5.616 3.648 1.00 0.00 C ATOM 260 CD ARG A 18 24.788 -6.764 4.318 1.00 0.00 C ATOM 261 NE ARG A 18 24.082 -7.999 3.876 1.00 0.00 N ATOM 262 CZ ARG A 18 24.106 -9.067 4.625 1.00 0.00 C ATOM 263 NH1 ARG A 18 25.211 -9.748 4.755 1.00 0.00 N ATOM 264 NH2 ARG A 18 23.025 -9.453 5.246 1.00 0.00 N ATOM 0 H ARG A 18 25.405 -1.815 2.962 1.00 0.00 H new ATOM 0 HA ARG A 18 23.855 -3.860 1.400 1.00 0.00 H new ATOM 0 HB2 ARG A 18 25.713 -5.117 2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.639 -4.189 3.870 1.00 0.00 H new ATOM 0 HG2 ARG A 18 23.382 -5.123 4.372 1.00 0.00 H new ATOM 0 HG3 ARG A 18 23.390 -6.003 2.856 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.835 -6.777 4.014 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.772 -6.667 5.404 1.00 0.00 H new ATOM 0 HE ARG A 18 23.580 -8.010 2.988 1.00 0.00 H new ATOM 0 HH11 ARG A 18 26.056 -9.446 4.271 1.00 0.00 H new ATOM 0 HH12 ARG A 18 25.230 -10.583 5.341 1.00 0.00 H new ATOM 0 HH21 ARG A 18 22.161 -8.920 5.146 1.00 0.00 H new ATOM 0 HH22 ARG A 18 23.044 -10.288 5.832 1.00 0.00 H new ATOM 278 N CYS A 19 22.073 -2.492 2.577 1.00 0.00 N ATOM 279 CA CYS A 19 20.931 -1.958 3.380 1.00 0.00 C ATOM 280 C CYS A 19 20.673 -2.858 4.594 1.00 0.00 C ATOM 281 O CYS A 19 20.433 -4.042 4.464 1.00 0.00 O ATOM 282 CB CYS A 19 19.754 -1.965 2.417 1.00 0.00 C ATOM 283 SG CYS A 19 18.362 -1.055 3.140 1.00 0.00 S ATOM 0 H CYS A 19 21.958 -2.442 1.565 1.00 0.00 H new ATOM 0 HA CYS A 19 21.118 -0.961 3.778 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.045 -1.510 1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 19 19.456 -2.991 2.200 1.00 0.00 H new ATOM 288 N GLY A 20 20.755 -2.305 5.776 1.00 0.00 N ATOM 289 CA GLY A 20 20.553 -3.124 7.008 1.00 0.00 C ATOM 290 C GLY A 20 19.085 -3.527 7.163 1.00 0.00 C ATOM 291 O GLY A 20 18.222 -3.084 6.432 1.00 0.00 O ATOM 0 H GLY A 20 20.954 -1.318 5.942 1.00 0.00 H new ATOM 0 HA2 GLY A 20 21.176 -4.017 6.962 1.00 0.00 H new ATOM 0 HA3 GLY A 20 20.873 -2.557 7.882 1.00 0.00 H new ATOM 295 N ALA A 21 18.802 -4.370 8.124 1.00 0.00 N ATOM 296 CA ALA A 21 17.397 -4.817 8.354 1.00 0.00 C ATOM 297 C ALA A 21 16.467 -3.608 8.438 1.00 0.00 C ATOM 298 O ALA A 21 15.274 -3.711 8.241 1.00 0.00 O ATOM 299 CB ALA A 21 17.434 -5.551 9.692 1.00 0.00 C ATOM 0 H ALA A 21 19.490 -4.770 8.763 1.00 0.00 H new ATOM 0 HA ALA A 21 17.027 -5.450 7.548 1.00 0.00 H new ATOM 0 HB1 ALA A 21 16.435 -5.913 9.936 1.00 0.00 H new ATOM 0 HB2 ALA A 21 18.120 -6.395 9.625 1.00 0.00 H new ATOM 0 HB3 ALA A 21 17.773 -4.869 10.472 1.00 0.00 H new ATOM 305 N ASP A 22 17.007 -2.462 8.733 1.00 0.00 N ATOM 306 CA ASP A 22 16.157 -1.244 8.825 1.00 0.00 C ATOM 307 C ASP A 22 16.230 -0.466 7.510 1.00 0.00 C ATOM 308 O ASP A 22 17.239 -0.472 6.833 1.00 0.00 O ATOM 309 CB ASP A 22 16.754 -0.425 9.971 1.00 0.00 C ATOM 310 CG ASP A 22 15.883 -0.580 11.218 1.00 0.00 C ATOM 311 OD1 ASP A 22 14.951 0.193 11.365 1.00 0.00 O ATOM 312 OD2 ASP A 22 16.162 -1.469 12.006 1.00 0.00 O ATOM 0 H ASP A 22 18.000 -2.315 8.915 1.00 0.00 H new ATOM 0 HA ASP A 22 15.108 -1.478 9.004 1.00 0.00 H new ATOM 0 HB2 ASP A 22 17.770 -0.760 10.180 1.00 0.00 H new ATOM 0 HB3 ASP A 22 16.817 0.625 9.687 1.00 0.00 H new ATOM 317 N GLY A 23 15.169 0.196 7.138 1.00 0.00 N ATOM 318 CA GLY A 23 15.185 0.970 5.865 1.00 0.00 C ATOM 319 C GLY A 23 15.794 2.352 6.113 1.00 0.00 C ATOM 320 O GLY A 23 15.236 3.363 5.736 1.00 0.00 O ATOM 0 H GLY A 23 14.293 0.234 7.660 1.00 0.00 H new ATOM 0 HA2 GLY A 23 15.763 0.437 5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.172 1.072 5.477 1.00 0.00 H new ATOM 324 N LYS A 24 16.936 2.404 6.745 1.00 0.00 N ATOM 325 CA LYS A 24 17.582 3.720 7.017 1.00 0.00 C ATOM 326 C LYS A 24 19.083 3.550 7.195 1.00 0.00 C ATOM 327 O LYS A 24 19.756 4.424 7.704 1.00 0.00 O ATOM 328 CB LYS A 24 16.936 4.224 8.308 1.00 0.00 C ATOM 329 CG LYS A 24 15.439 4.444 8.080 1.00 0.00 C ATOM 330 CD LYS A 24 14.844 5.194 9.273 1.00 0.00 C ATOM 331 CE LYS A 24 13.862 4.282 10.012 1.00 0.00 C ATOM 332 NZ LYS A 24 12.709 5.159 10.358 1.00 0.00 N ATOM 0 H LYS A 24 17.450 1.591 7.085 1.00 0.00 H new ATOM 0 HA LYS A 24 17.444 4.422 6.195 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.090 3.502 9.110 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.407 5.155 8.623 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.280 5.013 7.164 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.936 3.486 7.952 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.638 5.514 9.948 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.334 6.095 8.932 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.549 3.448 9.384 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.316 3.855 10.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.992 4.605 10.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.036 5.940 10.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.293 5.545 9.487 1.00 0.00 H new ATOM 346 N SER A 25 19.630 2.450 6.766 1.00 0.00 N ATOM 347 CA SER A 25 21.090 2.280 6.909 1.00 0.00 C ATOM 348 C SER A 25 21.571 1.136 6.024 1.00 0.00 C ATOM 349 O SER A 25 20.807 0.557 5.281 1.00 0.00 O ATOM 350 CB SER A 25 21.317 1.961 8.386 1.00 0.00 C ATOM 351 OG SER A 25 20.258 1.139 8.857 1.00 0.00 O ATOM 0 H SER A 25 19.133 1.674 6.329 1.00 0.00 H new ATOM 0 HA SER A 25 21.642 3.169 6.604 1.00 0.00 H new ATOM 0 HB2 SER A 25 22.273 1.454 8.518 1.00 0.00 H new ATOM 0 HB3 SER A 25 21.363 2.883 8.966 1.00 0.00 H new ATOM 0 HG SER A 25 20.402 0.931 9.804 1.00 0.00 H new ATOM 357 N ALA A 26 22.834 0.815 6.089 1.00 0.00 N ATOM 358 CA ALA A 26 23.366 -0.295 5.250 1.00 0.00 C ATOM 359 C ALA A 26 24.853 -0.511 5.546 1.00 0.00 C ATOM 360 O ALA A 26 25.667 0.355 5.296 1.00 0.00 O ATOM 361 CB ALA A 26 23.167 0.172 3.808 1.00 0.00 C ATOM 0 H ALA A 26 23.521 1.274 6.687 1.00 0.00 H new ATOM 0 HA ALA A 26 22.862 -1.242 5.444 1.00 0.00 H new ATOM 0 HB1 ALA A 26 23.535 -0.593 3.124 1.00 0.00 H new ATOM 0 HB2 ALA A 26 22.106 0.343 3.624 1.00 0.00 H new ATOM 0 HB3 ALA A 26 23.718 1.099 3.646 1.00 0.00 H new ATOM 367 N ALA A 27 25.232 -1.656 6.054 1.00 0.00 N ATOM 368 CA ALA A 27 26.686 -1.873 6.318 1.00 0.00 C ATOM 369 C ALA A 27 27.417 -1.802 4.992 1.00 0.00 C ATOM 370 O ALA A 27 26.976 -2.349 4.006 1.00 0.00 O ATOM 371 CB ALA A 27 26.818 -3.261 6.921 1.00 0.00 C ATOM 0 H ALA A 27 24.615 -2.433 6.292 1.00 0.00 H new ATOM 0 HA ALA A 27 27.104 -1.127 6.994 1.00 0.00 H new ATOM 0 HB1 ALA A 27 27.867 -3.468 7.133 1.00 0.00 H new ATOM 0 HB2 ALA A 27 26.244 -3.312 7.846 1.00 0.00 H new ATOM 0 HB3 ALA A 27 26.437 -4.001 6.217 1.00 0.00 H new ATOM 377 N CYS A 28 28.503 -1.111 4.934 1.00 0.00 N ATOM 378 CA CYS A 28 29.193 -0.988 3.627 1.00 0.00 C ATOM 379 C CYS A 28 30.628 -1.494 3.660 1.00 0.00 C ATOM 380 O CYS A 28 31.105 -2.031 4.640 1.00 0.00 O ATOM 381 CB CYS A 28 29.145 0.509 3.325 1.00 0.00 C ATOM 382 SG CYS A 28 29.100 0.801 1.536 1.00 0.00 S ATOM 0 H CYS A 28 28.943 -0.630 5.718 1.00 0.00 H new ATOM 0 HA CYS A 28 28.710 -1.599 2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.266 0.951 3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 28 30.017 1.000 3.757 1.00 0.00 H new ATOM 387 N THR A 29 31.312 -1.307 2.568 1.00 0.00 N ATOM 388 CA THR A 29 32.720 -1.744 2.460 1.00 0.00 C ATOM 389 C THR A 29 33.467 -0.688 1.657 1.00 0.00 C ATOM 390 O THR A 29 32.861 0.110 0.956 1.00 0.00 O ATOM 391 CB THR A 29 32.679 -3.106 1.746 1.00 0.00 C ATOM 392 OG1 THR A 29 33.619 -3.979 2.354 1.00 0.00 O ATOM 393 CG2 THR A 29 33.022 -2.948 0.262 1.00 0.00 C ATOM 0 H THR A 29 30.941 -0.859 1.730 1.00 0.00 H new ATOM 0 HA THR A 29 33.229 -1.852 3.418 1.00 0.00 H new ATOM 0 HB THR A 29 31.673 -3.518 1.831 1.00 0.00 H new ATOM 0 HG1 THR A 29 33.596 -4.849 1.904 1.00 0.00 H new ATOM 0 HG21 THR A 29 32.988 -3.922 -0.225 1.00 0.00 H new ATOM 0 HG22 THR A 29 32.300 -2.281 -0.209 1.00 0.00 H new ATOM 0 HG23 THR A 29 34.023 -2.528 0.163 1.00 0.00 H new ATOM 401 N LEU A 30 34.760 -0.663 1.766 1.00 0.00 N ATOM 402 CA LEU A 30 35.539 0.371 1.041 1.00 0.00 C ATOM 403 C LEU A 30 36.519 -0.240 0.040 1.00 0.00 C ATOM 404 O LEU A 30 36.877 -1.398 0.107 1.00 0.00 O ATOM 405 CB LEU A 30 36.303 1.120 2.137 1.00 0.00 C ATOM 406 CG LEU A 30 35.326 1.653 3.196 1.00 0.00 C ATOM 407 CD1 LEU A 30 34.088 2.244 2.516 1.00 0.00 C ATOM 408 CD2 LEU A 30 34.901 0.513 4.126 1.00 0.00 C ATOM 0 H LEU A 30 35.312 -1.313 2.325 1.00 0.00 H new ATOM 0 HA LEU A 30 34.884 1.018 0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 30 37.029 0.454 2.604 1.00 0.00 H new ATOM 0 HB3 LEU A 30 36.863 1.947 1.700 1.00 0.00 H new ATOM 0 HG LEU A 30 35.822 2.431 3.776 1.00 0.00 H new ATOM 0 HD11 LEU A 30 33.401 2.619 3.274 1.00 0.00 H new ATOM 0 HD12 LEU A 30 34.388 3.062 1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 30 33.592 1.472 1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 30 34.208 0.894 4.876 1.00 0.00 H new ATOM 0 HD22 LEU A 30 34.412 -0.268 3.544 1.00 0.00 H new ATOM 0 HD23 LEU A 30 35.780 0.100 4.621 1.00 0.00 H new ATOM 420 N LYS A 31 36.950 0.574 -0.877 1.00 0.00 N ATOM 421 CA LYS A 31 37.918 0.157 -1.925 1.00 0.00 C ATOM 422 C LYS A 31 37.926 1.245 -3.000 1.00 0.00 C ATOM 423 O LYS A 31 37.200 2.220 -2.899 1.00 0.00 O ATOM 424 CB LYS A 31 37.418 -1.183 -2.486 1.00 0.00 C ATOM 425 CG LYS A 31 35.922 -1.108 -2.796 1.00 0.00 C ATOM 426 CD LYS A 31 35.401 -2.504 -3.138 1.00 0.00 C ATOM 427 CE LYS A 31 35.237 -2.630 -4.654 1.00 0.00 C ATOM 428 NZ LYS A 31 35.931 -3.898 -5.012 1.00 0.00 N ATOM 0 H LYS A 31 36.659 1.549 -0.945 1.00 0.00 H new ATOM 0 HA LYS A 31 38.932 0.032 -1.546 1.00 0.00 H new ATOM 0 HB2 LYS A 31 37.971 -1.434 -3.391 1.00 0.00 H new ATOM 0 HB3 LYS A 31 37.607 -1.979 -1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 31 35.382 -0.707 -1.938 1.00 0.00 H new ATOM 0 HG3 LYS A 31 35.746 -0.428 -3.630 1.00 0.00 H new ATOM 0 HD2 LYS A 31 36.094 -3.262 -2.772 1.00 0.00 H new ATOM 0 HD3 LYS A 31 34.446 -2.679 -2.642 1.00 0.00 H new ATOM 0 HE2 LYS A 31 34.185 -2.663 -4.936 1.00 0.00 H new ATOM 0 HE3 LYS A 31 35.679 -1.778 -5.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 35.862 -4.054 -6.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 36.932 -3.835 -4.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 35.484 -4.692 -4.510 1.00 0.00 H new ATOM 442 N ALA A 32 38.736 1.107 -4.013 1.00 0.00 N ATOM 443 CA ALA A 32 38.780 2.156 -5.073 1.00 0.00 C ATOM 444 C ALA A 32 37.364 2.614 -5.436 1.00 0.00 C ATOM 445 O ALA A 32 36.414 1.861 -5.350 1.00 0.00 O ATOM 446 CB ALA A 32 39.446 1.486 -6.273 1.00 0.00 C ATOM 0 H ALA A 32 39.367 0.318 -4.153 1.00 0.00 H new ATOM 0 HA ALA A 32 39.324 3.042 -4.745 1.00 0.00 H new ATOM 0 HB1 ALA A 32 39.514 2.198 -7.096 1.00 0.00 H new ATOM 0 HB2 ALA A 32 40.447 1.155 -5.996 1.00 0.00 H new ATOM 0 HB3 ALA A 32 38.853 0.626 -6.585 1.00 0.00 H new ATOM 452 N CYS A 33 37.222 3.844 -5.849 1.00 0.00 N ATOM 453 CA CYS A 33 35.872 4.357 -6.229 1.00 0.00 C ATOM 454 C CYS A 33 35.744 4.383 -7.756 1.00 0.00 C ATOM 455 O CYS A 33 36.191 5.311 -8.400 1.00 0.00 O ATOM 456 CB CYS A 33 35.805 5.780 -5.666 1.00 0.00 C ATOM 457 SG CYS A 33 35.922 5.740 -3.858 1.00 0.00 S ATOM 0 H CYS A 33 37.983 4.518 -5.940 1.00 0.00 H new ATOM 0 HA CYS A 33 35.067 3.733 -5.841 1.00 0.00 H new ATOM 0 HB2 CYS A 33 36.616 6.381 -6.078 1.00 0.00 H new ATOM 0 HB3 CYS A 33 34.872 6.255 -5.967 1.00 0.00 H new