USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 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 :FLIP amide:sc= -0.0535 F(o=-1.7,f=-0.054) USER MOD Single : A 11 SER OG : rot 170:sc= 0.343 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0.17 X(o=0.17,f=-0.012) USER MOD Single : A 20 ASN : amide:sc= -0.227 X(o=-0.23,f=-0.22) USER MOD Single : A 21 THR OG1 : rot -33:sc= 0.715 USER MOD Single : A 29 LYS NZ :NH3+ -105:sc= -0.32 (180deg=-1.24) USER MOD Single : A 31 SER OG : rot 72:sc= -0.268 USER MOD ----------------------------------------------------------------- ATOM 15 N ILE A 2 -6.298 -7.073 -2.173 1.00 0.00 N ATOM 16 CA ILE A 2 -6.120 -6.315 -0.937 1.00 0.00 C ATOM 17 C ILE A 2 -4.888 -5.412 -1.041 1.00 0.00 C ATOM 18 O ILE A 2 -4.816 -4.373 -0.399 1.00 0.00 O ATOM 19 CB ILE A 2 -6.021 -7.340 0.199 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.364 -6.925 1.619 1.00 0.00 C ATOM 21 CG2 ILE A 2 -4.689 -8.089 0.240 1.00 0.00 C ATOM 22 CD1 ILE A 2 -5.741 -5.627 2.075 1.00 0.00 C ATOM 0 HA ILE A 2 -6.958 -5.645 -0.743 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.845 -7.981 -0.114 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.447 -6.840 1.705 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.052 -7.718 2.298 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.694 -8.796 1.070 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.546 -8.629 -0.696 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.875 -7.377 0.376 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.046 -5.418 3.100 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.655 -5.709 2.029 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.072 -4.817 1.426 1.00 0.00 H new ATOM 34 N CYS A 3 -3.916 -5.762 -1.882 1.00 0.00 N ATOM 35 CA CYS A 3 -2.887 -4.801 -2.242 1.00 0.00 C ATOM 36 C CYS A 3 -3.562 -3.556 -2.797 1.00 0.00 C ATOM 37 O CYS A 3 -3.361 -2.477 -2.262 1.00 0.00 O ATOM 38 CB CYS A 3 -1.940 -5.388 -3.291 1.00 0.00 C ATOM 39 SG CYS A 3 -0.406 -6.078 -2.675 1.00 0.00 S ATOM 0 H CYS A 3 -3.823 -6.681 -2.315 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.300 -4.552 -1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.473 -6.168 -3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.699 -4.606 -4.011 1.00 0.00 H new ATOM 44 N ASP A 4 -4.399 -3.695 -3.827 1.00 0.00 N ATOM 45 CA ASP A 4 -5.080 -2.570 -4.473 1.00 0.00 C ATOM 46 C ASP A 4 -5.848 -1.769 -3.424 1.00 0.00 C ATOM 47 O ASP A 4 -5.876 -0.541 -3.442 1.00 0.00 O ATOM 48 CB ASP A 4 -6.012 -3.098 -5.571 1.00 0.00 C ATOM 49 CG ASP A 4 -6.786 -2.059 -6.339 1.00 0.00 C ATOM 50 OD1 ASP A 4 -6.608 -0.843 -6.139 1.00 0.00 O ATOM 51 OD2 ASP A 4 -7.585 -2.503 -7.187 1.00 0.00 O ATOM 0 H ASP A 4 -4.626 -4.600 -4.240 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.351 -1.907 -4.938 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.416 -3.675 -6.279 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.722 -3.788 -5.116 1.00 0.00 H new ATOM 56 N ILE A 5 -6.458 -2.466 -2.471 1.00 0.00 N ATOM 57 CA ILE A 5 -7.091 -1.832 -1.326 1.00 0.00 C ATOM 58 C ILE A 5 -6.070 -0.987 -0.551 1.00 0.00 C ATOM 59 O ILE A 5 -6.217 0.224 -0.461 1.00 0.00 O ATOM 60 CB ILE A 5 -7.765 -2.893 -0.440 1.00 0.00 C ATOM 61 CG1 ILE A 5 -8.822 -3.652 -1.241 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.343 -2.279 0.829 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.655 -4.630 -0.418 1.00 0.00 C ATOM 0 H ILE A 5 -6.526 -3.484 -2.473 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.871 -1.154 -1.672 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.007 -3.607 -0.120 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.490 -2.931 -1.712 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.328 -4.200 -2.043 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.811 -3.059 1.430 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.544 -1.809 1.403 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.088 -1.529 0.564 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.380 -5.125 -1.065 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.001 -5.377 0.032 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.181 -4.088 0.368 1.00 0.00 H new ATOM 75 N ALA A 6 -5.041 -1.597 0.034 1.00 0.00 N ATOM 76 CA ALA A 6 -4.029 -0.910 0.835 1.00 0.00 C ATOM 77 C ALA A 6 -3.376 0.236 0.054 1.00 0.00 C ATOM 78 O ALA A 6 -2.992 1.244 0.640 1.00 0.00 O ATOM 79 CB ALA A 6 -2.965 -1.930 1.267 1.00 0.00 C ATOM 0 H ALA A 6 -4.884 -2.602 -0.037 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.510 -0.474 1.711 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.204 -1.430 1.866 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.434 -2.716 1.859 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.502 -2.369 0.383 1.00 0.00 H new ATOM 85 N ILE A 7 -3.251 0.084 -1.260 1.00 0.00 N ATOM 86 CA ILE A 7 -2.659 1.028 -2.193 1.00 0.00 C ATOM 87 C ILE A 7 -3.618 2.196 -2.434 1.00 0.00 C ATOM 88 O ILE A 7 -3.205 3.357 -2.487 1.00 0.00 O ATOM 89 CB ILE A 7 -2.258 0.247 -3.457 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.101 -0.708 -3.102 1.00 0.00 C ATOM 91 CG2 ILE A 7 -1.808 1.117 -4.633 1.00 0.00 C ATOM 92 CD1 ILE A 7 -0.904 -1.762 -4.189 1.00 0.00 C ATOM 0 H ILE A 7 -3.583 -0.758 -1.730 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.753 1.489 -1.799 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.157 -0.277 -3.782 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.181 -0.138 -2.973 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.308 -1.197 -2.150 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.546 0.480 -5.478 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.618 1.786 -4.921 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.939 1.705 -4.339 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.082 -2.421 -3.912 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.817 -2.347 -4.298 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.672 -1.271 -5.134 1.00 0.00 H new ATOM 104 N ALA A 8 -4.913 1.913 -2.530 1.00 0.00 N ATOM 105 CA ALA A 8 -5.950 2.926 -2.615 1.00 0.00 C ATOM 106 C ALA A 8 -6.048 3.697 -1.300 1.00 0.00 C ATOM 107 O ALA A 8 -6.213 4.919 -1.285 1.00 0.00 O ATOM 108 CB ALA A 8 -7.269 2.229 -2.945 1.00 0.00 C ATOM 0 H ALA A 8 -5.273 0.959 -2.551 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.713 3.647 -3.397 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.065 2.970 -3.014 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.176 1.706 -3.897 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.508 1.512 -2.159 1.00 0.00 H new ATOM 114 N GLN A 9 -5.949 2.965 -0.196 1.00 0.00 N ATOM 115 CA GLN A 9 -6.046 3.459 1.167 1.00 0.00 C ATOM 116 C GLN A 9 -4.733 4.134 1.586 1.00 0.00 C ATOM 117 O GLN A 9 -4.717 4.952 2.500 1.00 0.00 O ATOM 118 CB GLN A 9 -6.464 2.282 2.071 1.00 0.00 C ATOM 119 CG GLN A 9 -7.935 1.910 1.784 1.00 0.00 C ATOM 120 CD GLN A 9 -8.604 1.119 2.901 1.00 0.00 C ATOM 121 OE1 GLN A 9 -8.135 -0.085 3.169 1.00 0.00 O flip ATOM 122 NE2 GLN A 9 -9.553 1.577 3.530 1.00 0.00 N flip ATOM 0 H GLN A 9 -5.791 1.958 -0.233 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.807 4.234 1.259 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.818 1.423 1.889 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -6.345 2.555 3.120 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.503 2.824 1.610 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.979 1.327 0.864 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.906 2.509 3.313 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.988 1.026 4.269 1.00 0.00 H new ATOM 131 N CYS A 10 -3.645 3.817 0.886 1.00 0.00 N ATOM 132 CA CYS A 10 -2.270 4.222 1.128 1.00 0.00 C ATOM 133 C CYS A 10 -1.894 4.074 2.601 1.00 0.00 C ATOM 134 O CYS A 10 -1.815 5.039 3.363 1.00 0.00 O ATOM 135 CB CYS A 10 -1.894 5.590 0.565 1.00 0.00 C ATOM 136 SG CYS A 10 -3.019 6.994 0.547 1.00 0.00 S ATOM 0 H CYS A 10 -3.714 3.217 0.064 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.662 3.524 0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.007 5.914 1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.591 5.425 -0.469 1.00 0.00 H new ATOM 141 N SER A 11 -1.610 2.827 2.966 1.00 0.00 N ATOM 142 CA SER A 11 -1.213 2.379 4.288 1.00 0.00 C ATOM 143 C SER A 11 -0.148 1.302 4.142 1.00 0.00 C ATOM 144 O SER A 11 -0.425 0.221 3.626 1.00 0.00 O ATOM 145 CB SER A 11 -2.430 1.803 5.010 1.00 0.00 C ATOM 146 OG SER A 11 -2.060 1.286 6.281 1.00 0.00 O ATOM 0 H SER A 11 -1.655 2.056 2.299 1.00 0.00 H new ATOM 0 HA SER A 11 -0.814 3.215 4.863 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.187 2.578 5.133 1.00 0.00 H new ATOM 0 HB3 SER A 11 -2.877 1.013 4.406 1.00 0.00 H new ATOM 0 HG SER A 11 -2.867 1.070 6.794 1.00 0.00 H new ATOM 152 N LEU A 12 1.064 1.574 4.623 1.00 0.00 N ATOM 153 CA LEU A 12 2.098 0.553 4.700 1.00 0.00 C ATOM 154 C LEU A 12 1.715 -0.527 5.707 1.00 0.00 C ATOM 155 O LEU A 12 2.129 -1.673 5.570 1.00 0.00 O ATOM 156 CB LEU A 12 3.448 1.177 5.056 1.00 0.00 C ATOM 157 CG LEU A 12 3.969 2.161 3.996 1.00 0.00 C ATOM 158 CD1 LEU A 12 5.353 2.638 4.421 1.00 0.00 C ATOM 159 CD2 LEU A 12 4.126 1.557 2.601 1.00 0.00 C ATOM 0 H LEU A 12 1.350 2.492 4.964 1.00 0.00 H new ATOM 0 HA LEU A 12 2.190 0.084 3.720 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.358 1.697 6.010 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.181 0.382 5.194 1.00 0.00 H new ATOM 0 HG LEU A 12 3.228 2.958 3.935 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.740 3.338 3.680 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.285 3.134 5.389 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.025 1.783 4.498 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.498 2.318 1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.833 0.728 2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.160 1.194 2.251 1.00 0.00 H new ATOM 171 N THR A 13 0.934 -0.189 6.732 1.00 0.00 N ATOM 172 CA THR A 13 0.513 -1.205 7.679 1.00 0.00 C ATOM 173 C THR A 13 -0.412 -2.205 6.999 1.00 0.00 C ATOM 174 O THR A 13 -0.154 -3.408 7.057 1.00 0.00 O ATOM 175 CB THR A 13 -0.091 -0.552 8.924 1.00 0.00 C ATOM 176 OG1 THR A 13 0.829 0.409 9.410 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.334 -1.579 10.030 1.00 0.00 C ATOM 0 H THR A 13 0.591 0.753 6.920 1.00 0.00 H new ATOM 0 HA THR A 13 1.376 -1.774 8.025 1.00 0.00 H new ATOM 0 HB THR A 13 -1.045 -0.100 8.652 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.460 0.841 10.208 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.763 -1.082 10.900 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.023 -2.343 9.672 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.611 -2.045 10.308 1.00 0.00 H new ATOM 185 N LEU A 14 -1.442 -1.718 6.309 1.00 0.00 N ATOM 186 CA LEU A 14 -2.447 -2.583 5.717 1.00 0.00 C ATOM 187 C LEU A 14 -1.811 -3.464 4.646 1.00 0.00 C ATOM 188 O LEU A 14 -2.317 -4.534 4.323 1.00 0.00 O ATOM 189 CB LEU A 14 -3.575 -1.713 5.156 1.00 0.00 C ATOM 190 CG LEU A 14 -4.974 -2.254 5.410 1.00 0.00 C ATOM 191 CD1 LEU A 14 -5.975 -1.175 5.002 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.227 -3.509 4.604 1.00 0.00 C ATOM 0 H LEU A 14 -1.598 -0.723 6.149 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.870 -3.250 6.468 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.500 -0.717 5.592 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.431 -1.602 4.081 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.080 -2.508 6.465 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.989 -1.536 5.174 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.804 -0.277 5.596 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.847 -0.941 3.945 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.234 -3.874 4.805 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.127 -3.286 3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.502 -4.273 4.884 1.00 0.00 H new ATOM 204 N CYS A 15 -0.667 -3.048 4.103 1.00 0.00 N ATOM 205 CA CYS A 15 0.050 -3.878 3.153 1.00 0.00 C ATOM 206 C CYS A 15 0.376 -5.251 3.724 1.00 0.00 C ATOM 207 O CYS A 15 0.475 -6.200 2.956 1.00 0.00 O ATOM 208 CB CYS A 15 1.315 -3.187 2.651 1.00 0.00 C ATOM 209 SG CYS A 15 1.021 -2.045 1.295 1.00 0.00 S ATOM 0 H CYS A 15 -0.226 -2.151 4.306 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.616 -4.027 2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.776 -2.646 3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.029 -3.945 2.329 1.00 0.00 H new ATOM 214 N GLN A 16 0.529 -5.392 5.044 1.00 0.00 N ATOM 215 CA GLN A 16 0.781 -6.697 5.654 1.00 0.00 C ATOM 216 C GLN A 16 -0.414 -7.655 5.568 1.00 0.00 C ATOM 217 O GLN A 16 -0.266 -8.831 5.901 1.00 0.00 O ATOM 218 CB GLN A 16 1.263 -6.506 7.092 1.00 0.00 C ATOM 219 CG GLN A 16 2.700 -5.966 7.075 1.00 0.00 C ATOM 220 CD GLN A 16 3.011 -5.181 8.332 1.00 0.00 C ATOM 221 OE1 GLN A 16 3.860 -5.548 9.141 1.00 0.00 O ATOM 222 NE2 GLN A 16 2.310 -4.076 8.515 1.00 0.00 N ATOM 0 H GLN A 16 0.483 -4.619 5.708 1.00 0.00 H new ATOM 0 HA GLN A 16 1.567 -7.183 5.076 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.607 -5.813 7.619 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.224 -7.453 7.630 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.401 -6.795 6.980 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.840 -5.328 6.202 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.611 -3.795 7.827 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.467 -3.504 9.344 1.00 0.00 H new ATOM 231 N ASP A 17 -1.577 -7.206 5.090 1.00 0.00 N ATOM 232 CA ASP A 17 -2.606 -8.144 4.665 1.00 0.00 C ATOM 233 C ASP A 17 -2.159 -8.754 3.343 1.00 0.00 C ATOM 234 O ASP A 17 -2.343 -9.949 3.111 1.00 0.00 O ATOM 235 CB ASP A 17 -3.947 -7.456 4.370 1.00 0.00 C ATOM 236 CG ASP A 17 -4.852 -7.219 5.558 1.00 0.00 C ATOM 237 OD1 ASP A 17 -4.387 -7.252 6.716 1.00 0.00 O ATOM 238 OD2 ASP A 17 -6.072 -7.091 5.328 1.00 0.00 O ATOM 0 H ASP A 17 -1.822 -6.221 4.991 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.739 -8.868 5.469 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.742 -6.495 3.898 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.489 -8.060 3.642 1.00 0.00 H new ATOM 243 N CYS A 18 -1.662 -7.917 2.433 1.00 0.00 N ATOM 244 CA CYS A 18 -1.401 -8.342 1.070 1.00 0.00 C ATOM 245 C CYS A 18 -0.157 -9.221 1.060 1.00 0.00 C ATOM 246 O CYS A 18 0.883 -8.831 1.591 1.00 0.00 O ATOM 247 CB CYS A 18 -1.163 -7.165 0.123 1.00 0.00 C ATOM 248 SG CYS A 18 -0.943 -7.768 -1.570 1.00 0.00 S ATOM 0 H CYS A 18 -1.434 -6.941 2.621 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.282 -8.881 0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.007 -6.477 0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.281 -6.608 0.437 1.00 0.00 H new ATOM 253 N GLU A 19 -0.270 -10.408 0.464 1.00 0.00 N ATOM 254 CA GLU A 19 0.781 -11.412 0.422 1.00 0.00 C ATOM 255 C GLU A 19 2.138 -10.786 0.073 1.00 0.00 C ATOM 256 O GLU A 19 3.103 -10.894 0.833 1.00 0.00 O ATOM 257 CB GLU A 19 0.330 -12.539 -0.525 1.00 0.00 C ATOM 258 CG GLU A 19 1.432 -13.320 -1.252 1.00 0.00 C ATOM 259 CD GLU A 19 2.469 -13.929 -0.338 1.00 0.00 C ATOM 260 OE1 GLU A 19 2.310 -13.883 0.896 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.455 -14.464 -0.882 1.00 0.00 O ATOM 0 H GLU A 19 -1.121 -10.701 -0.015 1.00 0.00 H new ATOM 0 HA GLU A 19 0.940 -11.855 1.405 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.264 -13.248 0.051 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.331 -12.106 -1.276 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.971 -14.114 -1.839 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.931 -12.653 -1.955 1.00 0.00 H new ATOM 268 N ASN A 20 2.229 -10.114 -1.074 1.00 0.00 N ATOM 269 CA ASN A 20 3.461 -9.495 -1.521 1.00 0.00 C ATOM 270 C ASN A 20 3.607 -8.118 -0.877 1.00 0.00 C ATOM 271 O ASN A 20 3.556 -7.081 -1.539 1.00 0.00 O ATOM 272 CB ASN A 20 3.547 -9.491 -3.050 1.00 0.00 C ATOM 273 CG ASN A 20 2.316 -8.999 -3.800 1.00 0.00 C ATOM 274 OD1 ASN A 20 1.581 -9.802 -4.372 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.093 -7.696 -3.849 1.00 0.00 N ATOM 0 H ASN A 20 1.446 -9.987 -1.715 1.00 0.00 H new ATOM 0 HA ASN A 20 4.319 -10.081 -1.191 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.395 -8.871 -3.342 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.765 -10.506 -3.382 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.295 -7.334 -4.371 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.719 -7.053 -3.365 1.00 0.00 H new ATOM 282 N THR A 21 3.814 -8.128 0.438 1.00 0.00 N ATOM 283 CA THR A 21 3.955 -6.948 1.271 1.00 0.00 C ATOM 284 C THR A 21 4.949 -5.905 0.727 1.00 0.00 C ATOM 285 O THR A 21 4.551 -4.755 0.620 1.00 0.00 O ATOM 286 CB THR A 21 4.213 -7.373 2.718 1.00 0.00 C ATOM 287 OG1 THR A 21 3.351 -8.454 3.042 1.00 0.00 O ATOM 288 CG2 THR A 21 4.014 -6.244 3.739 1.00 0.00 C ATOM 0 H THR A 21 3.890 -8.996 0.968 1.00 0.00 H new ATOM 0 HA THR A 21 3.011 -6.403 1.247 1.00 0.00 H new ATOM 0 HB THR A 21 5.261 -7.665 2.779 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.503 -8.352 2.561 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.215 -6.621 4.742 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.699 -5.426 3.515 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.987 -5.882 3.686 1.00 0.00 H new ATOM 296 N PRO A 22 6.208 -6.202 0.359 1.00 0.00 N ATOM 297 CA PRO A 22 7.128 -5.150 -0.070 1.00 0.00 C ATOM 298 C PRO A 22 6.725 -4.554 -1.423 1.00 0.00 C ATOM 299 O PRO A 22 6.857 -3.351 -1.623 1.00 0.00 O ATOM 300 CB PRO A 22 8.510 -5.805 -0.097 1.00 0.00 C ATOM 301 CG PRO A 22 8.200 -7.278 -0.357 1.00 0.00 C ATOM 302 CD PRO A 22 6.879 -7.492 0.384 1.00 0.00 C ATOM 0 HA PRO A 22 7.115 -4.299 0.611 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.139 -5.383 -0.880 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.039 -5.666 0.846 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.103 -7.487 -1.422 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.986 -7.929 0.025 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.275 -8.258 -0.103 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.052 -7.825 1.407 1.00 0.00 H new ATOM 310 N ILE A 23 6.190 -5.347 -2.350 1.00 0.00 N ATOM 311 CA ILE A 23 5.587 -4.780 -3.552 1.00 0.00 C ATOM 312 C ILE A 23 4.485 -3.807 -3.141 1.00 0.00 C ATOM 313 O ILE A 23 4.400 -2.685 -3.637 1.00 0.00 O ATOM 314 CB ILE A 23 5.045 -5.900 -4.440 1.00 0.00 C ATOM 315 CG1 ILE A 23 6.178 -6.515 -5.260 1.00 0.00 C ATOM 316 CG2 ILE A 23 3.888 -5.472 -5.350 1.00 0.00 C ATOM 317 CD1 ILE A 23 6.540 -5.730 -6.521 1.00 0.00 C ATOM 0 H ILE A 23 6.162 -6.365 -2.294 1.00 0.00 H new ATOM 0 HA ILE A 23 6.334 -4.235 -4.129 1.00 0.00 H new ATOM 0 HB ILE A 23 4.626 -6.647 -3.766 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.064 -6.597 -4.630 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.896 -7.528 -5.546 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.561 -6.323 -5.947 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.058 -5.116 -4.740 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.222 -4.672 -6.011 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.352 -6.235 -7.043 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.670 -5.670 -7.175 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.856 -4.724 -6.245 1.00 0.00 H new ATOM 329 N CYS A 24 3.625 -4.250 -2.226 1.00 0.00 N ATOM 330 CA CYS A 24 2.518 -3.436 -1.756 1.00 0.00 C ATOM 331 C CYS A 24 3.034 -2.125 -1.180 1.00 0.00 C ATOM 332 O CYS A 24 2.551 -1.055 -1.536 1.00 0.00 O ATOM 333 CB CYS A 24 1.705 -4.194 -0.718 1.00 0.00 C ATOM 334 SG CYS A 24 0.247 -3.289 -0.188 1.00 0.00 S ATOM 0 H CYS A 24 3.679 -5.174 -1.797 1.00 0.00 H new ATOM 0 HA CYS A 24 1.868 -3.209 -2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.401 -5.156 -1.131 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.333 -4.403 0.148 1.00 0.00 H new ATOM 339 N GLU A 25 4.041 -2.207 -0.312 1.00 0.00 N ATOM 340 CA GLU A 25 4.743 -1.078 0.256 1.00 0.00 C ATOM 341 C GLU A 25 5.186 -0.143 -0.866 1.00 0.00 C ATOM 342 O GLU A 25 4.889 1.048 -0.851 1.00 0.00 O ATOM 343 CB GLU A 25 5.958 -1.605 1.032 1.00 0.00 C ATOM 344 CG GLU A 25 5.668 -2.141 2.438 1.00 0.00 C ATOM 345 CD GLU A 25 6.982 -2.512 3.083 1.00 0.00 C ATOM 346 OE1 GLU A 25 7.820 -1.601 3.267 1.00 0.00 O ATOM 347 OE2 GLU A 25 7.242 -3.712 3.288 1.00 0.00 O ATOM 0 H GLU A 25 4.398 -3.102 0.023 1.00 0.00 H new ATOM 0 HA GLU A 25 4.095 -0.522 0.933 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.421 -2.401 0.448 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.690 -0.802 1.113 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.152 -1.387 3.033 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.012 -3.010 2.386 1.00 0.00 H new ATOM 354 N LEU A 26 5.908 -0.679 -1.844 1.00 0.00 N ATOM 355 CA LEU A 26 6.433 0.066 -2.974 1.00 0.00 C ATOM 356 C LEU A 26 5.311 0.798 -3.713 1.00 0.00 C ATOM 357 O LEU A 26 5.469 1.959 -4.112 1.00 0.00 O ATOM 358 CB LEU A 26 7.209 -0.910 -3.873 1.00 0.00 C ATOM 359 CG LEU A 26 8.041 -0.213 -4.960 1.00 0.00 C ATOM 360 CD1 LEU A 26 9.441 -0.834 -5.020 1.00 0.00 C ATOM 361 CD2 LEU A 26 7.357 -0.376 -6.320 1.00 0.00 C ATOM 0 H LEU A 26 6.149 -1.670 -1.870 1.00 0.00 H new ATOM 0 HA LEU A 26 7.119 0.844 -2.638 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.870 -1.515 -3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.504 -1.593 -4.348 1.00 0.00 H new ATOM 0 HG LEU A 26 8.123 0.847 -4.719 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.027 -0.336 -5.793 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.934 -0.713 -4.056 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.359 -1.895 -5.255 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.951 0.120 -7.088 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.269 -1.436 -6.558 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.364 0.072 -6.284 1.00 0.00 H new ATOM 373 N ALA A 27 4.172 0.140 -3.899 1.00 0.00 N ATOM 374 CA ALA A 27 3.014 0.708 -4.567 1.00 0.00 C ATOM 375 C ALA A 27 2.338 1.782 -3.711 1.00 0.00 C ATOM 376 O ALA A 27 1.990 2.842 -4.224 1.00 0.00 O ATOM 377 CB ALA A 27 2.057 -0.409 -4.967 1.00 0.00 C ATOM 0 H ALA A 27 4.028 -0.819 -3.583 1.00 0.00 H new ATOM 0 HA ALA A 27 3.341 1.215 -5.475 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.188 0.018 -5.468 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.564 -1.098 -5.643 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.734 -0.947 -4.076 1.00 0.00 H new ATOM 383 N VAL A 28 2.188 1.565 -2.405 1.00 0.00 N ATOM 384 CA VAL A 28 1.704 2.577 -1.472 1.00 0.00 C ATOM 385 C VAL A 28 2.601 3.810 -1.553 1.00 0.00 C ATOM 386 O VAL A 28 2.112 4.933 -1.694 1.00 0.00 O ATOM 387 CB VAL A 28 1.624 2.007 -0.052 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.528 3.104 1.016 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.416 1.084 0.108 1.00 0.00 C ATOM 0 H VAL A 28 2.402 0.671 -1.962 1.00 0.00 H new ATOM 0 HA VAL A 28 0.693 2.878 -1.745 1.00 0.00 H new ATOM 0 HB VAL A 28 2.549 1.449 0.093 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.474 2.646 2.004 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.409 3.744 0.960 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.633 3.702 0.844 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.387 0.696 1.126 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.498 1.643 -0.093 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.496 0.254 -0.595 1.00 0.00 H new ATOM 399 N LYS A 29 3.918 3.606 -1.501 1.00 0.00 N ATOM 400 CA LYS A 29 4.881 4.660 -1.698 1.00 0.00 C ATOM 401 C LYS A 29 4.664 5.332 -3.055 1.00 0.00 C ATOM 402 O LYS A 29 4.809 6.544 -3.181 1.00 0.00 O ATOM 403 CB LYS A 29 6.285 4.076 -1.541 1.00 0.00 C ATOM 404 CG LYS A 29 6.604 3.678 -0.093 1.00 0.00 C ATOM 405 CD LYS A 29 7.982 3.020 0.079 1.00 0.00 C ATOM 406 CE LYS A 29 9.133 3.734 -0.648 1.00 0.00 C ATOM 407 NZ LYS A 29 9.125 5.201 -0.478 1.00 0.00 N ATOM 0 H LYS A 29 4.337 2.694 -1.319 1.00 0.00 H new ATOM 0 HA LYS A 29 4.755 5.441 -0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.384 3.201 -2.184 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.018 4.807 -1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.554 4.566 0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.836 2.991 0.263 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.216 2.973 1.142 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.926 1.993 -0.281 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.081 3.340 -0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.080 3.500 -1.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.790 5.650 -1.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.491 5.456 0.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.088 5.531 -0.266 1.00 0.00 H new ATOM 421 N GLY A 30 4.311 4.549 -4.070 1.00 0.00 N ATOM 422 CA GLY A 30 3.932 5.060 -5.374 1.00 0.00 C ATOM 423 C GLY A 30 2.689 5.945 -5.306 1.00 0.00 C ATOM 424 O GLY A 30 2.605 6.946 -6.010 1.00 0.00 O ATOM 0 H GLY A 30 4.281 3.532 -4.005 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.760 5.631 -5.794 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.745 4.225 -6.050 1.00 0.00 H new ATOM 428 N SER A 31 1.732 5.584 -4.459 1.00 0.00 N ATOM 429 CA SER A 31 0.356 6.025 -4.575 1.00 0.00 C ATOM 430 C SER A 31 0.096 7.385 -3.964 1.00 0.00 C ATOM 431 O SER A 31 -0.672 8.160 -4.529 1.00 0.00 O ATOM 432 CB SER A 31 -0.519 5.022 -3.833 1.00 0.00 C ATOM 433 OG SER A 31 -0.619 3.867 -4.633 1.00 0.00 O ATOM 0 H SER A 31 1.897 4.968 -3.663 1.00 0.00 H new ATOM 0 HA SER A 31 0.133 6.095 -5.640 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.084 4.779 -2.863 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.507 5.443 -3.643 1.00 0.00 H new ATOM 0 HG SER A 31 0.239 3.393 -4.632 1.00 0.00 H new ATOM 439 N CYS A 32 0.613 7.612 -2.764 1.00 0.00 N ATOM 440 CA CYS A 32 0.266 8.781 -1.963 1.00 0.00 C ATOM 441 C CYS A 32 1.569 9.423 -1.532 1.00 0.00 C ATOM 442 O CYS A 32 2.589 8.725 -1.459 1.00 0.00 O ATOM 443 CB CYS A 32 -0.567 8.354 -0.751 1.00 0.00 C ATOM 444 SG CYS A 32 -2.300 8.007 -1.141 1.00 0.00 S ATOM 0 H CYS A 32 1.286 6.990 -2.317 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.333 9.491 -2.533 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.119 7.464 -0.309 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.524 9.140 0.003 1.00 0.00 H new