USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 9 GLN : amide:sc= -0.213 K(o=-0.21,f=-1.7) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0108 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 20 ASN : amide:sc= -0.236 X(o=-0.24,f=-0.58) USER MOD Single : A 21 THR OG1 : rot -11:sc= 0.617 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 74:sc= 0.435 USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -7.173 -7.030 -1.420 1.00 0.00 N ATOM 16 CA ILE A 2 -6.671 -6.224 -0.313 1.00 0.00 C ATOM 17 C ILE A 2 -5.415 -5.436 -0.682 1.00 0.00 C ATOM 18 O ILE A 2 -5.184 -4.364 -0.135 1.00 0.00 O ATOM 19 CB ILE A 2 -6.400 -7.174 0.858 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.216 -6.503 2.219 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.170 -8.068 0.611 1.00 0.00 C ATOM 22 CD1 ILE A 2 -7.499 -5.881 2.753 1.00 0.00 C ATOM 0 HA ILE A 2 -7.417 -5.476 -0.044 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.315 -7.765 0.900 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.850 -7.239 2.935 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.451 -5.731 2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.019 -8.724 1.469 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.332 -8.671 -0.283 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.288 -7.443 0.472 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.304 -5.420 3.722 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.854 -5.122 2.055 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.259 -6.654 2.865 1.00 0.00 H new ATOM 34 N CYS A 3 -4.584 -5.931 -1.596 1.00 0.00 N ATOM 35 CA CYS A 3 -3.421 -5.176 -2.038 1.00 0.00 C ATOM 36 C CYS A 3 -3.888 -3.906 -2.732 1.00 0.00 C ATOM 37 O CYS A 3 -3.356 -2.827 -2.476 1.00 0.00 O ATOM 38 CB CYS A 3 -2.551 -6.025 -2.967 1.00 0.00 C ATOM 39 SG CYS A 3 -0.787 -5.746 -2.828 1.00 0.00 S ATOM 0 H CYS A 3 -4.695 -6.843 -2.040 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.811 -4.905 -1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.753 -7.077 -2.766 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.853 -5.833 -3.997 1.00 0.00 H new ATOM 44 N ASP A 4 -4.927 -4.014 -3.568 1.00 0.00 N ATOM 45 CA ASP A 4 -5.542 -2.833 -4.161 1.00 0.00 C ATOM 46 C ASP A 4 -6.066 -1.921 -3.059 1.00 0.00 C ATOM 47 O ASP A 4 -5.871 -0.714 -3.118 1.00 0.00 O ATOM 48 CB ASP A 4 -6.697 -3.172 -5.109 1.00 0.00 C ATOM 49 CG ASP A 4 -7.257 -1.888 -5.672 1.00 0.00 C ATOM 50 OD1 ASP A 4 -6.552 -1.247 -6.473 1.00 0.00 O ATOM 51 OD2 ASP A 4 -8.406 -1.547 -5.331 1.00 0.00 O ATOM 0 H ASP A 4 -5.352 -4.899 -3.844 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.768 -2.337 -4.747 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -6.347 -3.817 -5.915 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.474 -3.721 -4.577 1.00 0.00 H new ATOM 56 N ILE A 5 -6.730 -2.502 -2.061 1.00 0.00 N ATOM 57 CA ILE A 5 -7.277 -1.749 -0.939 1.00 0.00 C ATOM 58 C ILE A 5 -6.166 -0.927 -0.279 1.00 0.00 C ATOM 59 O ILE A 5 -6.249 0.294 -0.224 1.00 0.00 O ATOM 60 CB ILE A 5 -8.002 -2.675 0.059 1.00 0.00 C ATOM 61 CG1 ILE A 5 -9.130 -3.414 -0.672 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.583 -1.905 1.243 1.00 0.00 C ATOM 63 CD1 ILE A 5 -10.074 -4.239 0.204 1.00 0.00 C ATOM 0 H ILE A 5 -6.902 -3.506 -2.010 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.032 -1.055 -1.308 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.271 -3.380 0.453 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.723 -2.680 -1.218 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.682 -4.077 -1.412 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.084 -2.599 1.918 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.780 -1.396 1.776 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.301 -1.169 0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.829 -4.715 -0.422 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.505 -5.005 0.731 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.562 -3.586 0.928 1.00 0.00 H new ATOM 75 N ALA A 6 -5.110 -1.577 0.202 1.00 0.00 N ATOM 76 CA ALA A 6 -3.973 -0.919 0.828 1.00 0.00 C ATOM 77 C ALA A 6 -3.392 0.148 -0.092 1.00 0.00 C ATOM 78 O ALA A 6 -3.011 1.219 0.375 1.00 0.00 O ATOM 79 CB ALA A 6 -2.906 -1.969 1.152 1.00 0.00 C ATOM 0 H ALA A 6 -5.021 -2.592 0.166 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.304 -0.431 1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.050 -1.485 1.622 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.321 -2.712 1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.586 -2.459 0.232 1.00 0.00 H new ATOM 85 N ILE A 7 -3.315 -0.122 -1.394 1.00 0.00 N ATOM 86 CA ILE A 7 -2.809 0.846 -2.352 1.00 0.00 C ATOM 87 C ILE A 7 -3.721 2.069 -2.433 1.00 0.00 C ATOM 88 O ILE A 7 -3.246 3.205 -2.374 1.00 0.00 O ATOM 89 CB ILE A 7 -2.495 0.160 -3.692 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.259 -0.738 -3.493 1.00 0.00 C ATOM 91 CG2 ILE A 7 -2.175 1.204 -4.763 1.00 0.00 C ATOM 92 CD1 ILE A 7 -1.043 -1.724 -4.641 1.00 0.00 C ATOM 0 H ILE A 7 -3.600 -1.010 -1.807 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.855 1.248 -2.011 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.358 -0.423 -4.013 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.374 -0.110 -3.390 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.367 -1.293 -2.561 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.955 0.703 -5.706 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.032 1.865 -4.895 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.310 1.790 -4.453 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.157 -2.327 -4.441 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.913 -2.375 -4.730 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.905 -1.174 -5.572 1.00 0.00 H new ATOM 104 N ALA A 8 -5.030 1.853 -2.525 1.00 0.00 N ATOM 105 CA ALA A 8 -6.009 2.921 -2.522 1.00 0.00 C ATOM 106 C ALA A 8 -5.854 3.740 -1.244 1.00 0.00 C ATOM 107 O ALA A 8 -5.777 4.969 -1.280 1.00 0.00 O ATOM 108 CB ALA A 8 -7.412 2.312 -2.622 1.00 0.00 C ATOM 0 H ALA A 8 -5.439 0.922 -2.604 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.856 3.583 -3.375 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.156 3.109 -2.620 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.495 1.740 -3.546 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.584 1.653 -1.771 1.00 0.00 H new ATOM 114 N GLN A 9 -5.785 3.031 -0.123 1.00 0.00 N ATOM 115 CA GLN A 9 -5.772 3.571 1.224 1.00 0.00 C ATOM 116 C GLN A 9 -4.420 4.206 1.546 1.00 0.00 C ATOM 117 O GLN A 9 -4.321 5.040 2.443 1.00 0.00 O ATOM 118 CB GLN A 9 -6.173 2.449 2.198 1.00 0.00 C ATOM 119 CG GLN A 9 -7.689 2.223 2.052 1.00 0.00 C ATOM 120 CD GLN A 9 -8.353 1.457 3.190 1.00 0.00 C ATOM 121 OE1 GLN A 9 -7.864 1.413 4.315 1.00 0.00 O ATOM 122 NE2 GLN A 9 -9.518 0.891 2.917 1.00 0.00 N ATOM 0 H GLN A 9 -5.734 2.012 -0.134 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.497 4.379 1.324 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.626 1.533 1.973 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.924 2.725 3.223 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.176 3.194 1.959 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.870 1.685 1.121 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.901 0.943 1.973 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -10.032 0.403 3.650 1.00 0.00 H new ATOM 131 N CYS A 10 -3.397 3.836 0.782 1.00 0.00 N ATOM 132 CA CYS A 10 -1.991 4.151 0.945 1.00 0.00 C ATOM 133 C CYS A 10 -1.644 4.027 2.425 1.00 0.00 C ATOM 134 O CYS A 10 -1.547 5.017 3.152 1.00 0.00 O ATOM 135 CB CYS A 10 -1.584 5.537 0.461 1.00 0.00 C ATOM 136 SG CYS A 10 -2.639 6.985 0.668 1.00 0.00 S ATOM 0 H CYS A 10 -3.551 3.254 -0.042 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.443 3.445 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.636 5.770 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.383 5.448 -0.607 1.00 0.00 H new ATOM 141 N SER A 11 -1.478 2.783 2.860 1.00 0.00 N ATOM 142 CA SER A 11 -1.228 2.394 4.232 1.00 0.00 C ATOM 143 C SER A 11 -0.263 1.214 4.211 1.00 0.00 C ATOM 144 O SER A 11 -0.569 0.182 3.615 1.00 0.00 O ATOM 145 CB SER A 11 -2.560 1.994 4.872 1.00 0.00 C ATOM 146 OG SER A 11 -2.384 1.534 6.200 1.00 0.00 O ATOM 0 H SER A 11 -1.517 1.983 2.229 1.00 0.00 H new ATOM 0 HA SER A 11 -0.792 3.209 4.810 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.237 2.849 4.869 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.031 1.213 4.275 1.00 0.00 H new ATOM 0 HG SER A 11 -3.254 1.289 6.579 1.00 0.00 H new ATOM 152 N LEU A 12 0.894 1.350 4.855 1.00 0.00 N ATOM 153 CA LEU A 12 1.839 0.255 4.959 1.00 0.00 C ATOM 154 C LEU A 12 1.306 -0.807 5.917 1.00 0.00 C ATOM 155 O LEU A 12 1.532 -1.991 5.686 1.00 0.00 O ATOM 156 CB LEU A 12 3.247 0.733 5.340 1.00 0.00 C ATOM 157 CG LEU A 12 3.947 1.639 4.299 1.00 0.00 C ATOM 158 CD1 LEU A 12 5.439 1.301 4.208 1.00 0.00 C ATOM 159 CD2 LEU A 12 3.369 1.547 2.887 1.00 0.00 C ATOM 0 H LEU A 12 1.194 2.211 5.311 1.00 0.00 H new ATOM 0 HA LEU A 12 1.941 -0.199 3.974 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.185 1.275 6.284 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.874 -0.141 5.515 1.00 0.00 H new ATOM 0 HG LEU A 12 3.780 2.653 4.662 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.914 1.948 3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.907 1.454 5.181 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.559 0.260 3.908 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.920 2.215 2.224 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.456 0.523 2.524 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.319 1.838 2.904 1.00 0.00 H new ATOM 171 N THR A 13 0.571 -0.433 6.966 1.00 0.00 N ATOM 172 CA THR A 13 -0.049 -1.442 7.817 1.00 0.00 C ATOM 173 C THR A 13 -0.949 -2.361 6.989 1.00 0.00 C ATOM 174 O THR A 13 -0.834 -3.585 7.051 1.00 0.00 O ATOM 175 CB THR A 13 -0.817 -0.775 8.965 1.00 0.00 C ATOM 176 OG1 THR A 13 0.070 -0.009 9.766 1.00 0.00 O ATOM 177 CG2 THR A 13 -1.525 -1.805 9.851 1.00 0.00 C ATOM 0 H THR A 13 0.395 0.534 7.239 1.00 0.00 H new ATOM 0 HA THR A 13 0.732 -2.061 8.260 1.00 0.00 H new ATOM 0 HB THR A 13 -1.572 -0.129 8.517 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.430 0.414 10.495 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.057 -1.292 10.652 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.235 -2.375 9.251 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.788 -2.483 10.282 1.00 0.00 H new ATOM 185 N LEU A 14 -1.845 -1.779 6.196 1.00 0.00 N ATOM 186 CA LEU A 14 -2.772 -2.581 5.417 1.00 0.00 C ATOM 187 C LEU A 14 -2.000 -3.434 4.400 1.00 0.00 C ATOM 188 O LEU A 14 -2.438 -4.518 4.026 1.00 0.00 O ATOM 189 CB LEU A 14 -3.805 -1.657 4.762 1.00 0.00 C ATOM 190 CG LEU A 14 -5.243 -2.160 4.839 1.00 0.00 C ATOM 191 CD1 LEU A 14 -6.161 -1.158 4.141 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.382 -3.515 4.177 1.00 0.00 C ATOM 0 H LEU A 14 -1.945 -0.771 6.079 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.314 -3.276 6.058 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.750 -0.677 5.237 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.537 -1.519 3.714 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.521 -2.261 5.888 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.191 -1.511 4.192 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.085 -0.189 4.635 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.863 -1.058 3.097 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.417 -3.849 4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.095 -3.439 3.128 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.734 -4.233 4.679 1.00 0.00 H new ATOM 204 N CYS A 15 -0.816 -2.983 3.975 1.00 0.00 N ATOM 205 CA CYS A 15 -0.024 -3.746 3.013 1.00 0.00 C ATOM 206 C CYS A 15 0.394 -5.093 3.588 1.00 0.00 C ATOM 207 O CYS A 15 0.660 -6.017 2.825 1.00 0.00 O ATOM 208 CB CYS A 15 1.221 -2.991 2.533 1.00 0.00 C ATOM 209 SG CYS A 15 0.981 -1.858 1.154 1.00 0.00 S ATOM 0 H CYS A 15 -0.392 -2.106 4.278 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.673 -3.901 2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.625 -2.427 3.374 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.977 -3.723 2.248 1.00 0.00 H new ATOM 214 N GLN A 16 0.463 -5.229 4.914 1.00 0.00 N ATOM 215 CA GLN A 16 0.854 -6.484 5.537 1.00 0.00 C ATOM 216 C GLN A 16 -0.138 -7.606 5.221 1.00 0.00 C ATOM 217 O GLN A 16 0.225 -8.777 5.317 1.00 0.00 O ATOM 218 CB GLN A 16 1.077 -6.290 7.042 1.00 0.00 C ATOM 219 CG GLN A 16 2.082 -5.159 7.284 1.00 0.00 C ATOM 220 CD GLN A 16 2.399 -4.956 8.755 1.00 0.00 C ATOM 221 OE1 GLN A 16 1.820 -4.103 9.423 1.00 0.00 O ATOM 222 NE2 GLN A 16 3.361 -5.704 9.278 1.00 0.00 N ATOM 0 H GLN A 16 0.252 -4.480 5.574 1.00 0.00 H new ATOM 0 HA GLN A 16 1.806 -6.800 5.110 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.131 -6.057 7.531 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.445 -7.215 7.485 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.004 -5.378 6.745 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.684 -4.232 6.872 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.829 -6.407 8.706 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.633 -5.577 10.253 1.00 0.00 H new ATOM 231 N ASP A 17 -1.374 -7.266 4.846 1.00 0.00 N ATOM 232 CA ASP A 17 -2.351 -8.253 4.411 1.00 0.00 C ATOM 233 C ASP A 17 -2.018 -8.752 3.007 1.00 0.00 C ATOM 234 O ASP A 17 -2.374 -9.877 2.654 1.00 0.00 O ATOM 235 CB ASP A 17 -3.766 -7.659 4.383 1.00 0.00 C ATOM 236 CG ASP A 17 -4.366 -7.425 5.746 1.00 0.00 C ATOM 237 OD1 ASP A 17 -3.653 -6.956 6.657 1.00 0.00 O ATOM 238 OD2 ASP A 17 -5.570 -7.724 5.894 1.00 0.00 O ATOM 0 H ASP A 17 -1.718 -6.306 4.837 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.315 -9.077 5.124 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.740 -6.713 3.843 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.418 -8.329 3.822 1.00 0.00 H new ATOM 243 N CYS A 18 -1.412 -7.906 2.176 1.00 0.00 N ATOM 244 CA CYS A 18 -1.112 -8.252 0.796 1.00 0.00 C ATOM 245 C CYS A 18 0.058 -9.219 0.749 1.00 0.00 C ATOM 246 O CYS A 18 1.086 -8.947 1.371 1.00 0.00 O ATOM 247 CB CYS A 18 -0.789 -7.008 -0.026 1.00 0.00 C ATOM 248 SG CYS A 18 -0.217 -7.418 -1.692 1.00 0.00 S ATOM 0 H CYS A 18 -1.118 -6.966 2.443 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.994 -8.726 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.676 -6.379 -0.093 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.023 -6.425 0.486 1.00 0.00 H new ATOM 253 N GLU A 19 -0.109 -10.316 -0.001 1.00 0.00 N ATOM 254 CA GLU A 19 0.873 -11.373 -0.201 1.00 0.00 C ATOM 255 C GLU A 19 2.284 -10.792 -0.223 1.00 0.00 C ATOM 256 O GLU A 19 3.098 -11.049 0.662 1.00 0.00 O ATOM 257 CB GLU A 19 0.518 -12.134 -1.486 1.00 0.00 C ATOM 258 CG GLU A 19 1.598 -13.072 -2.047 1.00 0.00 C ATOM 259 CD GLU A 19 2.179 -14.019 -1.020 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.393 -14.690 -0.325 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.423 -14.095 -0.946 1.00 0.00 O ATOM 0 H GLU A 19 -0.977 -10.493 -0.506 1.00 0.00 H new ATOM 0 HA GLU A 19 0.851 -12.081 0.627 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.380 -12.722 -1.297 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.266 -11.405 -2.256 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.171 -13.654 -2.864 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.403 -12.471 -2.470 1.00 0.00 H new ATOM 268 N ASN A 20 2.575 -9.988 -1.241 1.00 0.00 N ATOM 269 CA ASN A 20 3.854 -9.338 -1.375 1.00 0.00 C ATOM 270 C ASN A 20 3.807 -7.986 -0.682 1.00 0.00 C ATOM 271 O ASN A 20 3.813 -6.943 -1.331 1.00 0.00 O ATOM 272 CB ASN A 20 4.285 -9.272 -2.842 1.00 0.00 C ATOM 273 CG ASN A 20 3.225 -8.861 -3.859 1.00 0.00 C ATOM 274 OD1 ASN A 20 3.035 -9.556 -4.852 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.525 -7.756 -3.658 1.00 0.00 N ATOM 0 H ASN A 20 1.921 -9.775 -1.994 1.00 0.00 H new ATOM 0 HA ASN A 20 4.628 -9.923 -0.877 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.117 -8.572 -2.919 1.00 0.00 H new ATOM 0 HB3 ASN A 20 4.666 -10.253 -3.127 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.816 -7.472 -4.334 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.695 -7.189 -2.827 1.00 0.00 H new ATOM 282 N THR A 21 3.800 -8.004 0.646 1.00 0.00 N ATOM 283 CA THR A 21 3.888 -6.817 1.483 1.00 0.00 C ATOM 284 C THR A 21 4.879 -5.768 0.942 1.00 0.00 C ATOM 285 O THR A 21 4.422 -4.698 0.563 1.00 0.00 O ATOM 286 CB THR A 21 4.113 -7.253 2.929 1.00 0.00 C ATOM 287 OG1 THR A 21 3.137 -8.224 3.269 1.00 0.00 O ATOM 288 CG2 THR A 21 4.104 -6.115 3.960 1.00 0.00 C ATOM 0 H THR A 21 3.731 -8.869 1.183 1.00 0.00 H new ATOM 0 HA THR A 21 2.944 -6.273 1.456 1.00 0.00 H new ATOM 0 HB THR A 21 5.122 -7.663 2.972 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.450 -8.255 2.571 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.272 -6.525 4.956 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.894 -5.403 3.723 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.139 -5.608 3.934 1.00 0.00 H new ATOM 296 N PRO A 22 6.194 -6.009 0.809 1.00 0.00 N ATOM 297 CA PRO A 22 7.121 -4.978 0.344 1.00 0.00 C ATOM 298 C PRO A 22 6.805 -4.461 -1.063 1.00 0.00 C ATOM 299 O PRO A 22 7.070 -3.297 -1.363 1.00 0.00 O ATOM 300 CB PRO A 22 8.516 -5.613 0.393 1.00 0.00 C ATOM 301 CG PRO A 22 8.223 -7.113 0.323 1.00 0.00 C ATOM 302 CD PRO A 22 6.906 -7.244 1.081 1.00 0.00 C ATOM 0 HA PRO A 22 7.043 -4.099 0.984 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.137 -5.285 -0.441 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.046 -5.349 1.308 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.131 -7.458 -0.707 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.015 -7.701 0.787 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.339 -8.110 0.741 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.077 -7.375 2.150 1.00 0.00 H new ATOM 310 N ILE A 23 6.255 -5.296 -1.942 1.00 0.00 N ATOM 311 CA ILE A 23 5.808 -4.822 -3.246 1.00 0.00 C ATOM 312 C ILE A 23 4.666 -3.835 -3.036 1.00 0.00 C ATOM 313 O ILE A 23 4.635 -2.765 -3.634 1.00 0.00 O ATOM 314 CB ILE A 23 5.374 -5.985 -4.122 1.00 0.00 C ATOM 315 CG1 ILE A 23 6.587 -6.842 -4.483 1.00 0.00 C ATOM 316 CG2 ILE A 23 4.591 -5.541 -5.363 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.435 -6.278 -5.616 1.00 0.00 C ATOM 0 H ILE A 23 6.110 -6.292 -1.777 1.00 0.00 H new ATOM 0 HA ILE A 23 6.629 -4.323 -3.760 1.00 0.00 H new ATOM 0 HB ILE A 23 4.676 -6.592 -3.546 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.213 -6.957 -3.598 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.244 -7.838 -4.762 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.309 -6.417 -5.948 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.693 -5.006 -5.054 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.214 -4.884 -5.970 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.275 -6.946 -5.809 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.827 -6.190 -6.516 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.811 -5.295 -5.334 1.00 0.00 H new ATOM 329 N CYS A 24 3.723 -4.195 -2.169 1.00 0.00 N ATOM 330 CA CYS A 24 2.604 -3.330 -1.837 1.00 0.00 C ATOM 331 C CYS A 24 3.117 -2.023 -1.250 1.00 0.00 C ATOM 332 O CYS A 24 2.657 -0.953 -1.623 1.00 0.00 O ATOM 333 CB CYS A 24 1.650 -4.047 -0.887 1.00 0.00 C ATOM 334 SG CYS A 24 0.228 -3.067 -0.374 1.00 0.00 S ATOM 0 H CYS A 24 3.716 -5.091 -1.681 1.00 0.00 H new ATOM 0 HA CYS A 24 2.045 -3.090 -2.742 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.293 -4.957 -1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.204 -4.353 0.001 1.00 0.00 H new ATOM 339 N GLU A 25 4.110 -2.093 -0.369 1.00 0.00 N ATOM 340 CA GLU A 25 4.769 -0.943 0.219 1.00 0.00 C ATOM 341 C GLU A 25 5.394 -0.060 -0.870 1.00 0.00 C ATOM 342 O GLU A 25 5.260 1.165 -0.842 1.00 0.00 O ATOM 343 CB GLU A 25 5.781 -1.474 1.244 1.00 0.00 C ATOM 344 CG GLU A 25 5.066 -2.099 2.456 1.00 0.00 C ATOM 345 CD GLU A 25 6.033 -2.539 3.533 1.00 0.00 C ATOM 346 OE1 GLU A 25 7.168 -2.928 3.193 1.00 0.00 O ATOM 347 OE2 GLU A 25 5.655 -2.464 4.717 1.00 0.00 O ATOM 0 H GLU A 25 4.486 -2.981 -0.038 1.00 0.00 H new ATOM 0 HA GLU A 25 4.063 -0.292 0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.424 -2.218 0.773 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.426 -0.661 1.578 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.366 -1.376 2.874 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.480 -2.956 2.126 1.00 0.00 H new ATOM 354 N LEU A 26 6.074 -0.671 -1.840 1.00 0.00 N ATOM 355 CA LEU A 26 6.616 0.035 -2.991 1.00 0.00 C ATOM 356 C LEU A 26 5.495 0.747 -3.749 1.00 0.00 C ATOM 357 O LEU A 26 5.568 1.950 -4.007 1.00 0.00 O ATOM 358 CB LEU A 26 7.391 -0.940 -3.878 1.00 0.00 C ATOM 359 CG LEU A 26 8.202 -0.267 -4.996 1.00 0.00 C ATOM 360 CD1 LEU A 26 7.416 -0.141 -6.308 1.00 0.00 C ATOM 361 CD2 LEU A 26 8.863 1.069 -4.635 1.00 0.00 C ATOM 0 H LEU A 26 6.263 -1.673 -1.846 1.00 0.00 H new ATOM 0 HA LEU A 26 7.315 0.802 -2.659 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.068 -1.522 -3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.688 -1.642 -4.327 1.00 0.00 H new ATOM 0 HG LEU A 26 9.027 -0.965 -5.142 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.039 0.342 -7.061 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.129 -1.133 -6.657 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.521 0.458 -6.140 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.407 1.451 -5.499 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.097 1.787 -4.343 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.555 0.920 -3.806 1.00 0.00 H new ATOM 373 N ALA A 27 4.447 0.012 -4.111 1.00 0.00 N ATOM 374 CA ALA A 27 3.308 0.564 -4.819 1.00 0.00 C ATOM 375 C ALA A 27 2.752 1.752 -4.037 1.00 0.00 C ATOM 376 O ALA A 27 2.580 2.835 -4.594 1.00 0.00 O ATOM 377 CB ALA A 27 2.251 -0.518 -5.044 1.00 0.00 C ATOM 0 H ALA A 27 4.369 -0.987 -3.918 1.00 0.00 H new ATOM 0 HA ALA A 27 3.619 0.921 -5.801 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.401 -0.091 -5.576 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.679 -1.328 -5.634 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.918 -0.907 -4.082 1.00 0.00 H new ATOM 383 N VAL A 28 2.510 1.576 -2.742 1.00 0.00 N ATOM 384 CA VAL A 28 1.973 2.595 -1.861 1.00 0.00 C ATOM 385 C VAL A 28 2.854 3.845 -1.853 1.00 0.00 C ATOM 386 O VAL A 28 2.313 4.946 -1.966 1.00 0.00 O ATOM 387 CB VAL A 28 1.724 2.027 -0.461 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.518 3.129 0.574 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.463 1.177 -0.433 1.00 0.00 C ATOM 0 H VAL A 28 2.689 0.691 -2.267 1.00 0.00 H new ATOM 0 HA VAL A 28 1.004 2.912 -2.247 1.00 0.00 H new ATOM 0 HB VAL A 28 2.609 1.437 -0.221 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.345 2.681 1.553 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.406 3.760 0.616 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.656 3.734 0.294 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.310 0.786 0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.394 1.787 -0.719 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.568 0.348 -1.132 1.00 0.00 H new ATOM 399 N LYS A 29 4.184 3.715 -1.756 1.00 0.00 N ATOM 400 CA LYS A 29 5.064 4.861 -1.904 1.00 0.00 C ATOM 401 C LYS A 29 4.808 5.635 -3.209 1.00 0.00 C ATOM 402 O LYS A 29 5.129 6.819 -3.293 1.00 0.00 O ATOM 403 CB LYS A 29 6.537 4.404 -1.885 1.00 0.00 C ATOM 404 CG LYS A 29 7.185 4.230 -0.516 1.00 0.00 C ATOM 405 CD LYS A 29 8.703 4.263 -0.634 1.00 0.00 C ATOM 406 CE LYS A 29 9.293 4.611 0.734 1.00 0.00 C ATOM 407 NZ LYS A 29 10.749 4.658 0.637 1.00 0.00 N ATOM 0 H LYS A 29 4.662 2.832 -1.577 1.00 0.00 H new ATOM 0 HA LYS A 29 4.855 5.526 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.605 3.455 -2.416 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.125 5.128 -2.450 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.850 5.021 0.154 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.869 3.284 -0.076 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.077 3.297 -0.972 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.009 5.001 -1.376 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.909 5.573 1.074 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.991 3.868 1.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.151 4.894 1.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.107 3.731 0.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.028 5.382 -0.055 1.00 0.00 H new ATOM 421 N GLY A 30 4.294 4.975 -4.244 1.00 0.00 N ATOM 422 CA GLY A 30 3.968 5.606 -5.513 1.00 0.00 C ATOM 423 C GLY A 30 2.513 6.069 -5.587 1.00 0.00 C ATOM 424 O GLY A 30 2.131 6.708 -6.565 1.00 0.00 O ATOM 0 H GLY A 30 4.091 3.976 -4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.625 6.462 -5.668 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.163 4.904 -6.324 1.00 0.00 H new ATOM 428 N SER A 31 1.687 5.732 -4.597 1.00 0.00 N ATOM 429 CA SER A 31 0.258 6.022 -4.594 1.00 0.00 C ATOM 430 C SER A 31 -0.079 7.204 -3.692 1.00 0.00 C ATOM 431 O SER A 31 -1.145 7.797 -3.843 1.00 0.00 O ATOM 432 CB SER A 31 -0.508 4.782 -4.138 1.00 0.00 C ATOM 433 OG SER A 31 -0.040 3.677 -4.879 1.00 0.00 O ATOM 0 H SER A 31 2.001 5.241 -3.760 1.00 0.00 H new ATOM 0 HA SER A 31 -0.036 6.291 -5.609 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.360 4.615 -3.071 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.578 4.918 -4.293 1.00 0.00 H new ATOM 0 HG SER A 31 0.852 3.424 -4.561 1.00 0.00 H new ATOM 439 N CYS A 32 0.782 7.512 -2.724 1.00 0.00 N ATOM 440 CA CYS A 32 0.657 8.666 -1.837 1.00 0.00 C ATOM 441 C CYS A 32 2.072 9.048 -1.450 1.00 0.00 C ATOM 442 O CYS A 32 2.893 8.143 -1.295 1.00 0.00 O ATOM 443 CB CYS A 32 -0.124 8.294 -0.576 1.00 0.00 C ATOM 444 SG CYS A 32 -1.911 8.213 -0.847 1.00 0.00 S ATOM 0 H CYS A 32 1.610 6.949 -2.530 1.00 0.00 H new ATOM 0 HA CYS A 32 0.127 9.481 -2.330 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.226 7.329 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.087 9.026 0.204 1.00 0.00 H new