USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 211 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.185 (180deg=-0.185) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 163:sc= -0.0686 (180deg=-0.388) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 91:sc= 1.24 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 129:sc= 0.294 (180deg=-0.272) USER MOD Single : A 29 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.963 5.130 -0.617 1.00 0.00 N ATOM 2 CA GLY A 1 -7.443 6.305 0.042 1.00 0.00 C ATOM 3 C GLY A 1 -6.917 6.017 1.435 1.00 0.00 C ATOM 4 O GLY A 1 -6.113 6.776 1.970 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.308 5.387 -1.564 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.642 6.730 -0.563 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.229 7.058 0.104 1.00 0.00 H new ATOM 8 N LEU A 2 -7.343 4.921 2.017 1.00 0.00 N ATOM 9 CA LEU A 2 -6.948 4.581 3.372 1.00 0.00 C ATOM 10 C LEU A 2 -5.949 3.435 3.362 1.00 0.00 C ATOM 11 O LEU A 2 -6.009 2.574 2.501 1.00 0.00 O ATOM 12 CB LEU A 2 -8.170 4.219 4.255 1.00 0.00 C ATOM 13 CG LEU A 2 -9.146 5.353 4.647 1.00 0.00 C ATOM 14 CD1 LEU A 2 -8.417 6.501 5.312 1.00 0.00 C ATOM 15 CD2 LEU A 2 -9.961 5.843 3.468 1.00 0.00 C ATOM 0 H LEU A 2 -7.966 4.244 1.575 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.476 5.463 3.806 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.742 3.452 3.734 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.796 3.768 5.174 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.845 4.929 5.368 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.131 7.282 5.575 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.921 6.143 6.214 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.673 6.906 4.626 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.631 6.639 3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.292 6.225 2.697 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.547 5.018 3.063 1.00 0.00 H new ATOM 27 N PRO A 3 -5.017 3.387 4.322 1.00 0.00 N ATOM 28 CA PRO A 3 -3.997 2.321 4.392 1.00 0.00 C ATOM 29 C PRO A 3 -4.583 1.015 4.962 1.00 0.00 C ATOM 30 O PRO A 3 -3.987 0.373 5.822 1.00 0.00 O ATOM 31 CB PRO A 3 -2.965 2.916 5.347 1.00 0.00 C ATOM 32 CG PRO A 3 -3.763 3.766 6.266 1.00 0.00 C ATOM 33 CD PRO A 3 -4.867 4.355 5.437 1.00 0.00 C ATOM 0 HA PRO A 3 -3.591 2.050 3.417 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -2.430 2.137 5.890 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.218 3.502 4.811 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -4.166 3.177 7.090 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -3.146 4.549 6.706 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.789 4.454 6.009 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -4.609 5.350 5.073 1.00 0.00 H new ATOM 41 N ILE A 4 -5.701 0.599 4.386 1.00 0.00 N ATOM 42 CA ILE A 4 -6.480 -0.577 4.802 1.00 0.00 C ATOM 43 C ILE A 4 -5.640 -1.862 4.728 1.00 0.00 C ATOM 44 O ILE A 4 -5.840 -2.811 5.497 1.00 0.00 O ATOM 45 CB ILE A 4 -7.745 -0.716 3.889 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.645 0.531 3.984 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.544 -1.980 4.177 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.186 0.817 5.377 1.00 0.00 C ATOM 0 H ILE A 4 -6.112 1.082 3.587 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.785 -0.435 5.839 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.376 -0.799 2.867 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -8.079 1.398 3.643 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.485 0.410 3.300 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.409 -2.023 3.515 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.915 -2.854 4.009 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.881 -1.969 5.213 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.808 1.712 5.349 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.783 -0.030 5.716 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.355 0.974 6.065 1.00 0.00 H new ATOM 60 N CYS A 5 -4.684 -1.875 3.843 1.00 0.00 N ATOM 61 CA CYS A 5 -3.830 -3.025 3.676 1.00 0.00 C ATOM 62 C CYS A 5 -2.765 -3.099 4.761 1.00 0.00 C ATOM 63 O CYS A 5 -2.183 -4.152 4.988 1.00 0.00 O ATOM 64 CB CYS A 5 -3.229 -3.024 2.285 1.00 0.00 C ATOM 65 SG CYS A 5 -4.519 -3.057 1.003 1.00 0.00 S ATOM 0 H CYS A 5 -4.472 -1.096 3.219 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.435 -3.925 3.783 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.609 -2.137 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.576 -3.889 2.169 1.00 0.00 H new ATOM 70 N GLY A 6 -2.505 -1.977 5.423 1.00 0.00 N ATOM 71 CA GLY A 6 -1.566 -1.934 6.540 1.00 0.00 C ATOM 72 C GLY A 6 -0.116 -1.928 6.113 1.00 0.00 C ATOM 73 O GLY A 6 0.698 -1.168 6.650 1.00 0.00 O ATOM 0 H GLY A 6 -2.935 -1.078 5.204 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.764 -1.043 7.136 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.742 -2.795 7.185 1.00 0.00 H new ATOM 77 N GLU A 7 0.195 -2.778 5.163 1.00 0.00 N ATOM 78 CA GLU A 7 1.517 -2.938 4.638 1.00 0.00 C ATOM 79 C GLU A 7 2.008 -1.664 3.969 1.00 0.00 C ATOM 80 O GLU A 7 1.217 -0.818 3.503 1.00 0.00 O ATOM 81 CB GLU A 7 1.575 -4.134 3.678 1.00 0.00 C ATOM 82 CG GLU A 7 0.716 -4.012 2.428 1.00 0.00 C ATOM 83 CD GLU A 7 0.772 -5.258 1.584 1.00 0.00 C ATOM 84 OE1 GLU A 7 1.832 -5.552 0.995 1.00 0.00 O ATOM 85 OE2 GLU A 7 -0.244 -5.980 1.507 1.00 0.00 O ATOM 0 H GLU A 7 -0.491 -3.393 4.725 1.00 0.00 H new ATOM 0 HA GLU A 7 2.189 -3.141 5.472 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.611 -4.283 3.373 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.271 -5.029 4.221 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.317 -3.814 2.715 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.052 -3.159 1.839 1.00 0.00 H new ATOM 92 N THR A 8 3.280 -1.520 3.937 1.00 0.00 N ATOM 93 CA THR A 8 3.884 -0.366 3.393 1.00 0.00 C ATOM 94 C THR A 8 4.558 -0.687 2.079 1.00 0.00 C ATOM 95 O THR A 8 4.559 -1.835 1.628 1.00 0.00 O ATOM 96 CB THR A 8 4.890 0.236 4.399 1.00 0.00 C ATOM 97 OG1 THR A 8 5.766 -0.791 4.901 1.00 0.00 O ATOM 98 CG2 THR A 8 4.156 0.882 5.557 1.00 0.00 C ATOM 0 H THR A 8 3.940 -2.211 4.294 1.00 0.00 H new ATOM 0 HA THR A 8 3.109 0.375 3.199 1.00 0.00 H new ATOM 0 HB THR A 8 5.480 0.993 3.883 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.400 -0.398 5.536 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.878 1.301 6.257 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.511 1.677 5.181 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.550 0.133 6.067 1.00 0.00 H new ATOM 106 N CYS A 9 5.128 0.303 1.489 1.00 0.00 N ATOM 107 CA CYS A 9 5.819 0.165 0.262 1.00 0.00 C ATOM 108 C CYS A 9 7.267 0.531 0.449 1.00 0.00 C ATOM 109 O CYS A 9 7.695 1.633 0.092 1.00 0.00 O ATOM 110 CB CYS A 9 5.213 1.031 -0.837 1.00 0.00 C ATOM 111 SG CYS A 9 3.601 0.514 -1.475 1.00 0.00 S ATOM 0 H CYS A 9 5.125 1.254 1.858 1.00 0.00 H new ATOM 0 HA CYS A 9 5.732 -0.876 -0.048 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.119 2.048 -0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.915 1.065 -1.670 1.00 0.00 H new ATOM 116 N LEU A 10 8.004 -0.333 1.084 1.00 0.00 N ATOM 117 CA LEU A 10 9.416 -0.104 1.236 1.00 0.00 C ATOM 118 C LEU A 10 10.114 -0.619 -0.017 1.00 0.00 C ATOM 119 O LEU A 10 11.125 -0.084 -0.455 1.00 0.00 O ATOM 120 CB LEU A 10 9.948 -0.772 2.506 1.00 0.00 C ATOM 121 CG LEU A 10 11.376 -0.400 2.924 1.00 0.00 C ATOM 122 CD1 LEU A 10 11.492 1.105 3.129 1.00 0.00 C ATOM 123 CD2 LEU A 10 11.758 -1.126 4.203 1.00 0.00 C ATOM 0 H LEU A 10 7.657 -1.196 1.503 1.00 0.00 H new ATOM 0 HA LEU A 10 9.617 0.961 1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.276 -0.527 3.328 1.00 0.00 H new ATOM 0 HB3 LEU A 10 9.902 -1.852 2.369 1.00 0.00 H new ATOM 0 HG LEU A 10 12.058 -0.702 2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.511 1.354 3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.249 1.619 2.199 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.800 1.420 3.910 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.774 -0.852 4.487 1.00 0.00 H new ATOM 0 HD22 LEU A 10 11.070 -0.845 5.000 1.00 0.00 H new ATOM 0 HD23 LEU A 10 11.705 -2.202 4.040 1.00 0.00 H new ATOM 135 N LEU A 11 9.526 -1.641 -0.608 1.00 0.00 N ATOM 136 CA LEU A 11 9.995 -2.182 -1.872 1.00 0.00 C ATOM 137 C LEU A 11 9.225 -1.519 -2.998 1.00 0.00 C ATOM 138 O LEU A 11 9.739 -1.314 -4.099 1.00 0.00 O ATOM 139 CB LEU A 11 9.747 -3.691 -1.918 1.00 0.00 C ATOM 140 CG LEU A 11 10.447 -4.516 -0.846 1.00 0.00 C ATOM 141 CD1 LEU A 11 9.969 -5.956 -0.889 1.00 0.00 C ATOM 142 CD2 LEU A 11 11.951 -4.454 -1.040 1.00 0.00 C ATOM 0 H LEU A 11 8.710 -2.120 -0.227 1.00 0.00 H new ATOM 0 HA LEU A 11 11.063 -1.992 -1.977 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.674 -3.865 -1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.059 -4.061 -2.895 1.00 0.00 H new ATOM 0 HG LEU A 11 10.201 -4.100 0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.479 -6.532 -0.117 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.894 -5.988 -0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.191 -6.384 -1.867 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.442 -5.047 -0.268 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.208 -4.852 -2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.285 -3.419 -0.969 1.00 0.00 H new ATOM 154 N GLY A 12 7.999 -1.154 -2.694 1.00 0.00 N ATOM 155 CA GLY A 12 7.134 -0.555 -3.678 1.00 0.00 C ATOM 156 C GLY A 12 6.171 -1.579 -4.203 1.00 0.00 C ATOM 157 O GLY A 12 5.717 -1.503 -5.338 1.00 0.00 O ATOM 0 H GLY A 12 7.581 -1.263 -1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.587 0.278 -3.236 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.727 -0.148 -4.497 1.00 0.00 H new ATOM 161 N LYS A 13 5.847 -2.522 -3.363 1.00 0.00 N ATOM 162 CA LYS A 13 5.034 -3.632 -3.750 1.00 0.00 C ATOM 163 C LYS A 13 3.970 -3.889 -2.695 1.00 0.00 C ATOM 164 O LYS A 13 4.260 -3.848 -1.497 1.00 0.00 O ATOM 165 CB LYS A 13 5.936 -4.860 -3.894 1.00 0.00 C ATOM 166 CG LYS A 13 5.249 -6.113 -4.388 1.00 0.00 C ATOM 167 CD LYS A 13 6.232 -7.262 -4.444 1.00 0.00 C ATOM 168 CE LYS A 13 5.613 -8.509 -5.037 1.00 0.00 C ATOM 169 NZ LYS A 13 5.134 -8.280 -6.416 1.00 0.00 N ATOM 0 H LYS A 13 6.143 -2.539 -2.387 1.00 0.00 H new ATOM 0 HA LYS A 13 4.536 -3.420 -4.696 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.747 -4.616 -4.580 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.390 -5.072 -2.926 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.420 -6.366 -3.727 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.826 -5.938 -5.377 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.098 -6.970 -5.038 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.593 -7.479 -3.439 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.347 -9.315 -5.036 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.781 -8.834 -4.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.986 -9.195 -6.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.237 -7.755 -6.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.842 -7.729 -6.942 1.00 0.00 H new ATOM 183 N CYS A 14 2.768 -4.122 -3.140 1.00 0.00 N ATOM 184 CA CYS A 14 1.666 -4.464 -2.277 1.00 0.00 C ATOM 185 C CYS A 14 1.308 -5.913 -2.493 1.00 0.00 C ATOM 186 O CYS A 14 1.042 -6.339 -3.631 1.00 0.00 O ATOM 187 CB CYS A 14 0.453 -3.587 -2.568 1.00 0.00 C ATOM 188 SG CYS A 14 0.696 -1.827 -2.202 1.00 0.00 S ATOM 0 H CYS A 14 2.519 -4.080 -4.128 1.00 0.00 H new ATOM 0 HA CYS A 14 1.964 -4.299 -1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.187 -3.694 -3.620 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.393 -3.953 -1.986 1.00 0.00 H new ATOM 193 N TYR A 15 1.322 -6.674 -1.437 1.00 0.00 N ATOM 194 CA TYR A 15 1.025 -8.080 -1.517 1.00 0.00 C ATOM 195 C TYR A 15 -0.468 -8.324 -1.460 1.00 0.00 C ATOM 196 O TYR A 15 -0.971 -9.294 -2.052 1.00 0.00 O ATOM 197 CB TYR A 15 1.770 -8.864 -0.443 1.00 0.00 C ATOM 198 CG TYR A 15 3.278 -8.857 -0.620 1.00 0.00 C ATOM 199 CD1 TYR A 15 3.931 -9.947 -1.176 1.00 0.00 C ATOM 200 CD2 TYR A 15 4.044 -7.763 -0.240 1.00 0.00 C ATOM 201 CE1 TYR A 15 5.297 -9.947 -1.347 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.407 -7.755 -0.407 1.00 0.00 C ATOM 203 CZ TYR A 15 6.029 -8.850 -0.961 1.00 0.00 C ATOM 204 OH TYR A 15 7.381 -8.847 -1.130 1.00 0.00 O ATOM 0 H TYR A 15 1.539 -6.341 -0.497 1.00 0.00 H new ATOM 0 HA TYR A 15 1.377 -8.444 -2.482 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.526 -8.448 0.534 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.417 -9.895 -0.447 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.358 -10.811 -1.480 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.559 -6.902 0.195 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.790 -10.804 -1.782 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.987 -6.895 -0.106 1.00 0.00 H new ATOM 0 HH TYR A 15 7.749 -7.998 -0.808 1.00 0.00 H new ATOM 214 N THR A 16 -1.184 -7.464 -0.752 1.00 0.00 N ATOM 215 CA THR A 16 -2.629 -7.531 -0.746 1.00 0.00 C ATOM 216 C THR A 16 -3.147 -7.117 -2.136 1.00 0.00 C ATOM 217 O THR A 16 -2.861 -6.001 -2.600 1.00 0.00 O ATOM 218 CB THR A 16 -3.237 -6.586 0.322 1.00 0.00 C ATOM 219 OG1 THR A 16 -2.659 -6.878 1.615 1.00 0.00 O ATOM 220 CG2 THR A 16 -4.749 -6.768 0.410 1.00 0.00 C ATOM 0 H THR A 16 -0.788 -6.718 -0.180 1.00 0.00 H new ATOM 0 HA THR A 16 -2.927 -8.551 -0.506 1.00 0.00 H new ATOM 0 HB THR A 16 -3.017 -5.559 0.032 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.870 -6.314 1.755 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.153 -6.095 1.166 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.200 -6.541 -0.556 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.976 -7.798 0.683 1.00 0.00 H new ATOM 228 N PRO A 17 -3.868 -8.009 -2.830 1.00 0.00 N ATOM 229 CA PRO A 17 -4.405 -7.709 -4.142 1.00 0.00 C ATOM 230 C PRO A 17 -5.554 -6.709 -4.044 1.00 0.00 C ATOM 231 O PRO A 17 -6.422 -6.828 -3.170 1.00 0.00 O ATOM 232 CB PRO A 17 -4.896 -9.066 -4.658 1.00 0.00 C ATOM 233 CG PRO A 17 -5.171 -9.870 -3.434 1.00 0.00 C ATOM 234 CD PRO A 17 -4.222 -9.376 -2.380 1.00 0.00 C ATOM 0 HA PRO A 17 -3.670 -7.251 -4.804 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.793 -8.955 -5.267 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.143 -9.546 -5.284 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.206 -9.748 -3.113 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.020 -10.932 -3.625 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.690 -9.364 -1.396 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.341 -10.013 -2.306 1.00 0.00 H new ATOM 242 N GLY A 18 -5.537 -5.717 -4.896 1.00 0.00 N ATOM 243 CA GLY A 18 -6.580 -4.723 -4.890 1.00 0.00 C ATOM 244 C GLY A 18 -6.210 -3.527 -4.050 1.00 0.00 C ATOM 245 O GLY A 18 -7.088 -2.785 -3.575 1.00 0.00 O ATOM 0 H GLY A 18 -4.814 -5.576 -5.602 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.781 -4.401 -5.912 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.500 -5.165 -4.508 1.00 0.00 H new ATOM 249 N CYS A 19 -4.934 -3.318 -3.864 1.00 0.00 N ATOM 250 CA CYS A 19 -4.463 -2.212 -3.079 1.00 0.00 C ATOM 251 C CYS A 19 -3.532 -1.380 -3.958 1.00 0.00 C ATOM 252 O CYS A 19 -2.942 -1.915 -4.903 1.00 0.00 O ATOM 253 CB CYS A 19 -3.738 -2.752 -1.859 1.00 0.00 C ATOM 254 SG CYS A 19 -3.895 -1.722 -0.373 1.00 0.00 S ATOM 0 H CYS A 19 -4.196 -3.907 -4.251 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.284 -1.584 -2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.120 -3.749 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.681 -2.862 -2.099 1.00 0.00 H new ATOM 259 N SER A 20 -3.408 -0.102 -3.687 1.00 0.00 N ATOM 260 CA SER A 20 -2.626 0.768 -4.524 1.00 0.00 C ATOM 261 C SER A 20 -1.395 1.268 -3.763 1.00 0.00 C ATOM 262 O SER A 20 -1.505 1.876 -2.688 1.00 0.00 O ATOM 263 CB SER A 20 -3.502 1.940 -5.004 1.00 0.00 C ATOM 264 OG SER A 20 -2.855 2.709 -6.005 1.00 0.00 O ATOM 0 H SER A 20 -3.843 0.358 -2.887 1.00 0.00 H new ATOM 0 HA SER A 20 -2.275 0.218 -5.397 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.443 1.553 -5.395 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.748 2.580 -4.157 1.00 0.00 H new ATOM 0 HG SER A 20 -3.442 3.442 -6.285 1.00 0.00 H new ATOM 270 N CYS A 21 -0.240 1.012 -4.310 1.00 0.00 N ATOM 271 CA CYS A 21 0.992 1.411 -3.690 1.00 0.00 C ATOM 272 C CYS A 21 1.291 2.878 -3.966 1.00 0.00 C ATOM 273 O CYS A 21 1.552 3.277 -5.116 1.00 0.00 O ATOM 274 CB CYS A 21 2.150 0.528 -4.174 1.00 0.00 C ATOM 275 SG CYS A 21 3.774 0.948 -3.455 1.00 0.00 S ATOM 0 H CYS A 21 -0.126 0.522 -5.197 1.00 0.00 H new ATOM 0 HA CYS A 21 0.884 1.283 -2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.921 -0.511 -3.939 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.217 0.602 -5.259 1.00 0.00 H new ATOM 280 N ARG A 22 1.208 3.679 -2.930 1.00 0.00 N ATOM 281 CA ARG A 22 1.570 5.071 -2.990 1.00 0.00 C ATOM 282 C ARG A 22 2.739 5.221 -2.055 1.00 0.00 C ATOM 283 O ARG A 22 2.583 5.548 -0.868 1.00 0.00 O ATOM 284 CB ARG A 22 0.414 5.990 -2.580 1.00 0.00 C ATOM 285 CG ARG A 22 -0.851 5.794 -3.406 1.00 0.00 C ATOM 286 CD ARG A 22 -1.976 6.696 -2.932 1.00 0.00 C ATOM 287 NE ARG A 22 -3.202 6.518 -3.734 1.00 0.00 N ATOM 288 CZ ARG A 22 -4.389 7.082 -3.470 1.00 0.00 C ATOM 289 NH1 ARG A 22 -4.521 7.899 -2.435 1.00 0.00 N ATOM 290 NH2 ARG A 22 -5.432 6.842 -4.260 1.00 0.00 N ATOM 0 H ARG A 22 0.883 3.376 -2.012 1.00 0.00 H new ATOM 0 HA ARG A 22 1.820 5.364 -4.010 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.181 5.818 -1.529 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.738 7.027 -2.669 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.637 6.000 -4.455 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.168 4.753 -3.344 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.194 6.485 -1.885 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.655 7.736 -2.987 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.141 5.917 -4.556 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.719 8.099 -1.838 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -5.425 8.327 -2.235 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -5.329 6.228 -5.068 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.335 7.272 -4.058 1.00 0.00 H new ATOM 304 N ARG A 23 3.888 4.867 -2.585 1.00 0.00 N ATOM 305 CA ARG A 23 5.127 4.739 -1.869 1.00 0.00 C ATOM 306 C ARG A 23 5.384 5.958 -0.973 1.00 0.00 C ATOM 307 O ARG A 23 5.291 7.105 -1.427 1.00 0.00 O ATOM 308 CB ARG A 23 6.229 4.528 -2.890 1.00 0.00 C ATOM 309 CG ARG A 23 7.527 4.025 -2.355 1.00 0.00 C ATOM 310 CD ARG A 23 8.508 3.783 -3.486 1.00 0.00 C ATOM 311 NE ARG A 23 9.714 3.105 -3.019 1.00 0.00 N ATOM 312 CZ ARG A 23 10.506 2.333 -3.773 1.00 0.00 C ATOM 313 NH1 ARG A 23 10.295 2.222 -5.086 1.00 0.00 N ATOM 314 NH2 ARG A 23 11.524 1.685 -3.217 1.00 0.00 N ATOM 0 H ARG A 23 3.983 4.651 -3.577 1.00 0.00 H new ATOM 0 HA ARG A 23 5.091 3.884 -1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.871 3.824 -3.642 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.411 5.474 -3.400 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.943 4.748 -1.653 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.365 3.100 -1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.030 3.183 -4.260 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.779 4.735 -3.942 1.00 0.00 H new ATOM 0 HE ARG A 23 9.974 3.230 -2.040 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.525 2.728 -5.523 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.904 1.631 -5.652 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.701 1.776 -2.217 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.128 1.096 -3.791 1.00 0.00 H new ATOM 328 N PRO A 24 5.755 5.729 0.291 1.00 0.00 N ATOM 329 CA PRO A 24 6.067 4.408 0.816 1.00 0.00 C ATOM 330 C PRO A 24 4.913 3.680 1.569 1.00 0.00 C ATOM 331 O PRO A 24 5.185 2.818 2.402 1.00 0.00 O ATOM 332 CB PRO A 24 7.163 4.745 1.812 1.00 0.00 C ATOM 333 CG PRO A 24 6.728 6.049 2.396 1.00 0.00 C ATOM 334 CD PRO A 24 5.919 6.756 1.325 1.00 0.00 C ATOM 0 HA PRO A 24 6.310 3.719 0.007 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.257 3.975 2.578 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.134 4.830 1.324 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.129 5.891 3.293 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.590 6.649 2.690 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.957 7.098 1.708 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.440 7.633 0.941 1.00 0.00 H new ATOM 342 N VAL A 25 3.659 3.967 1.279 1.00 0.00 N ATOM 343 CA VAL A 25 2.571 3.281 2.002 1.00 0.00 C ATOM 344 C VAL A 25 1.584 2.662 0.999 1.00 0.00 C ATOM 345 O VAL A 25 1.459 3.138 -0.118 1.00 0.00 O ATOM 346 CB VAL A 25 1.813 4.248 2.976 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.835 3.492 3.873 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.778 5.073 3.821 1.00 0.00 C ATOM 0 H VAL A 25 3.360 4.643 0.576 1.00 0.00 H new ATOM 0 HA VAL A 25 3.021 2.494 2.606 1.00 0.00 H new ATOM 0 HB VAL A 25 1.241 4.934 2.351 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.329 4.196 4.534 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.097 2.979 3.256 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.380 2.761 4.470 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.213 5.730 4.482 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.401 4.406 4.418 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.411 5.673 3.168 1.00 0.00 H new ATOM 358 N CYS A 26 0.919 1.600 1.369 1.00 0.00 N ATOM 359 CA CYS A 26 -0.019 0.976 0.477 1.00 0.00 C ATOM 360 C CYS A 26 -1.442 1.372 0.898 1.00 0.00 C ATOM 361 O CYS A 26 -1.858 1.138 2.051 1.00 0.00 O ATOM 362 CB CYS A 26 0.187 -0.540 0.490 1.00 0.00 C ATOM 363 SG CYS A 26 -0.710 -1.442 -0.799 1.00 0.00 S ATOM 0 H CYS A 26 1.010 1.150 2.280 1.00 0.00 H new ATOM 0 HA CYS A 26 0.139 1.315 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.252 -0.748 0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.119 -0.925 1.463 1.00 0.00 H new ATOM 368 N TYR A 27 -2.172 1.995 -0.012 1.00 0.00 N ATOM 369 CA TYR A 27 -3.490 2.527 0.278 1.00 0.00 C ATOM 370 C TYR A 27 -4.555 1.880 -0.570 1.00 0.00 C ATOM 371 O TYR A 27 -4.362 1.626 -1.757 1.00 0.00 O ATOM 372 CB TYR A 27 -3.546 4.049 0.054 1.00 0.00 C ATOM 373 CG TYR A 27 -2.675 4.862 0.973 1.00 0.00 C ATOM 374 CD1 TYR A 27 -1.412 5.256 0.590 1.00 0.00 C ATOM 375 CD2 TYR A 27 -3.124 5.240 2.220 1.00 0.00 C ATOM 376 CE1 TYR A 27 -0.615 6.000 1.426 1.00 0.00 C ATOM 377 CE2 TYR A 27 -2.341 5.982 3.066 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.089 6.358 2.669 1.00 0.00 C ATOM 379 OH TYR A 27 -0.299 7.081 3.523 1.00 0.00 O ATOM 0 H TYR A 27 -1.866 2.146 -0.973 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.681 2.304 1.328 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.257 4.260 -0.976 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.578 4.380 0.170 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.042 4.975 -0.385 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.113 4.945 2.537 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.373 6.301 1.112 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -2.711 6.267 4.040 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.787 7.250 4.356 1.00 0.00 H new ATOM 389 N LYS A 28 -5.673 1.663 0.025 1.00 0.00 N ATOM 390 CA LYS A 28 -6.814 1.126 -0.621 1.00 0.00 C ATOM 391 C LYS A 28 -7.963 2.071 -0.371 1.00 0.00 C ATOM 392 O LYS A 28 -8.304 2.331 0.788 1.00 0.00 O ATOM 393 CB LYS A 28 -7.132 -0.236 -0.039 1.00 0.00 C ATOM 394 CG LYS A 28 -8.368 -0.887 -0.609 1.00 0.00 C ATOM 395 CD LYS A 28 -8.609 -2.222 0.052 1.00 0.00 C ATOM 396 CE LYS A 28 -9.821 -2.911 -0.522 1.00 0.00 C ATOM 397 NZ LYS A 28 -9.672 -3.199 -1.970 1.00 0.00 N ATOM 0 H LYS A 28 -5.823 1.863 1.014 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.637 1.013 -1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.280 -0.896 -0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.254 -0.137 1.040 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.231 -0.238 -0.459 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.253 -1.022 -1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.733 -2.857 -0.078 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.744 -2.079 1.124 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.995 -3.843 0.016 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.700 -2.285 -0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.892 -4.199 -2.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.325 -2.598 -2.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.694 -3.002 -2.264 1.00 0.00 H new ATOM 411 N ASN A 29 -8.497 2.645 -1.446 1.00 0.00 N ATOM 412 CA ASN A 29 -9.656 3.560 -1.379 1.00 0.00 C ATOM 413 C ASN A 29 -9.261 4.850 -0.618 1.00 0.00 C ATOM 414 O ASN A 29 -10.095 5.578 -0.077 1.00 0.00 O ATOM 415 CB ASN A 29 -10.854 2.825 -0.710 1.00 0.00 C ATOM 416 CG ASN A 29 -12.172 3.580 -0.731 1.00 0.00 C ATOM 417 OD1 ASN A 29 -12.460 4.358 -1.647 1.00 0.00 O ATOM 418 ND2 ASN A 29 -12.980 3.343 0.264 1.00 0.00 N ATOM 0 H ASN A 29 -8.146 2.495 -2.392 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.965 3.856 -2.382 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.995 1.866 -1.209 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.594 2.610 0.326 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.887 3.807 0.306 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.705 2.694 1.001 1.00 0.00 H new TER 425 ASN A 29