USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 176 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 1 TYR N :NH3+ 145:sc= 0.00167 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 86:sc= 0.796 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= 0.0743 X(o=0.074,f=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.06) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -13.156 -6.225 3.745 1.00 0.00 N ATOM 2 CA TYR A 1 -13.753 -5.071 3.012 1.00 0.00 C ATOM 3 C TYR A 1 -12.917 -4.853 1.722 1.00 0.00 C ATOM 4 O TYR A 1 -11.735 -4.495 1.788 1.00 0.00 O ATOM 5 CB TYR A 1 -13.774 -3.777 3.880 1.00 0.00 C ATOM 6 CG TYR A 1 -14.762 -3.793 5.062 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.116 -3.501 4.856 1.00 0.00 C ATOM 8 CD2 TYR A 1 -14.321 -4.117 6.351 1.00 0.00 C ATOM 9 CE1 TYR A 1 -17.014 -3.539 5.921 1.00 0.00 C ATOM 10 CE2 TYR A 1 -15.220 -4.156 7.414 1.00 0.00 C ATOM 11 CZ TYR A 1 -16.566 -3.866 7.199 1.00 0.00 C ATOM 12 OH TYR A 1 -17.451 -3.905 8.247 1.00 0.00 O ATOM 0 H1 TYR A 1 -13.234 -6.063 4.769 1.00 0.00 H new ATOM 0 H2 TYR A 1 -13.664 -7.097 3.493 1.00 0.00 H new ATOM 0 H3 TYR A 1 -12.154 -6.320 3.485 1.00 0.00 H new ATOM 0 HA TYR A 1 -14.792 -5.292 2.768 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -12.771 -3.604 4.269 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.017 -2.931 3.236 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.466 -3.245 3.867 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -13.278 -4.338 6.522 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -18.057 -3.315 5.756 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -14.874 -4.411 8.405 1.00 0.00 H new ATOM 0 HH TYR A 1 -16.975 -4.151 9.068 1.00 0.00 H new ATOM 22 N ASP A 2 -13.552 -5.060 0.551 1.00 0.00 N ATOM 23 CA ASP A 2 -12.895 -4.864 -0.773 1.00 0.00 C ATOM 24 C ASP A 2 -13.075 -3.382 -1.212 1.00 0.00 C ATOM 25 O ASP A 2 -14.192 -2.943 -1.507 1.00 0.00 O ATOM 26 CB ASP A 2 -13.452 -5.877 -1.814 1.00 0.00 C ATOM 27 CG ASP A 2 -12.639 -5.950 -3.115 1.00 0.00 C ATOM 28 OD1 ASP A 2 -12.935 -5.326 -4.134 1.00 0.00 O ATOM 29 OD2 ASP A 2 -11.552 -6.781 -3.005 1.00 0.00 O ATOM 0 H ASP A 2 -14.523 -5.364 0.487 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.826 -5.063 -0.699 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.482 -6.868 -1.361 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -14.480 -5.606 -2.055 1.00 0.00 H new ATOM 35 N ASN A 3 -11.962 -2.624 -1.223 1.00 0.00 N ATOM 36 CA ASN A 3 -11.934 -1.210 -1.635 1.00 0.00 C ATOM 37 C ASN A 3 -10.522 -1.032 -2.246 1.00 0.00 C ATOM 38 O ASN A 3 -9.519 -0.982 -1.524 1.00 0.00 O ATOM 39 CB ASN A 3 -12.172 -0.211 -0.464 1.00 0.00 C ATOM 40 CG ASN A 3 -13.586 -0.206 0.148 1.00 0.00 C ATOM 41 OD1 ASN A 3 -13.862 -0.907 1.121 1.00 0.00 O ATOM 42 ND2 ASN A 3 -14.503 0.574 -0.405 1.00 0.00 N ATOM 0 H ASN A 3 -11.048 -2.981 -0.943 1.00 0.00 H new ATOM 0 HA ASN A 3 -12.743 -0.988 -2.331 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -11.457 -0.434 0.328 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -11.949 0.795 -0.821 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -15.449 0.598 -0.024 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.263 1.151 -1.211 1.00 0.00 H new ATOM 49 N ILE A 4 -10.458 -0.938 -3.588 1.00 0.00 N ATOM 50 CA ILE A 4 -9.186 -0.719 -4.350 1.00 0.00 C ATOM 51 C ILE A 4 -8.350 0.540 -3.922 1.00 0.00 C ATOM 52 O ILE A 4 -7.119 0.480 -3.934 1.00 0.00 O ATOM 53 CB ILE A 4 -9.477 -0.851 -5.889 1.00 0.00 C ATOM 54 CG1 ILE A 4 -8.230 -1.164 -6.775 1.00 0.00 C ATOM 55 CG2 ILE A 4 -10.331 0.301 -6.468 1.00 0.00 C ATOM 56 CD1 ILE A 4 -7.313 -0.012 -7.229 1.00 0.00 C ATOM 0 H ILE A 4 -11.281 -1.010 -4.187 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.490 -1.512 -4.075 1.00 0.00 H new ATOM 0 HB ILE A 4 -10.093 -1.748 -5.942 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.612 -1.877 -6.229 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.586 -1.671 -7.672 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.488 0.137 -7.534 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.295 0.330 -5.960 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.813 1.248 -6.319 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.500 -0.412 -7.835 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.889 0.701 -7.819 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.901 0.491 -6.354 1.00 0.00 H new ATOM 68 N LEU A 5 -9.016 1.641 -3.515 1.00 0.00 N ATOM 69 CA LEU A 5 -8.360 2.886 -3.042 1.00 0.00 C ATOM 70 C LEU A 5 -7.752 2.756 -1.620 1.00 0.00 C ATOM 71 O LEU A 5 -6.583 3.105 -1.443 1.00 0.00 O ATOM 72 CB LEU A 5 -9.351 4.085 -3.221 1.00 0.00 C ATOM 73 CG LEU A 5 -8.813 5.545 -3.170 1.00 0.00 C ATOM 74 CD1 LEU A 5 -8.433 6.036 -1.759 1.00 0.00 C ATOM 75 CD2 LEU A 5 -7.680 5.821 -4.179 1.00 0.00 C ATOM 0 H LEU A 5 -10.035 1.695 -3.504 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.485 3.087 -3.661 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.849 3.955 -4.182 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.116 3.993 -2.450 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.672 6.140 -3.479 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.068 7.062 -1.817 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.310 5.998 -1.112 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.652 5.396 -1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.355 6.857 -4.087 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.840 5.158 -3.973 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.043 5.643 -5.191 1.00 0.00 H new ATOM 87 N VAL A 6 -8.521 2.267 -0.624 1.00 0.00 N ATOM 88 CA VAL A 6 -8.027 2.044 0.778 1.00 0.00 C ATOM 89 C VAL A 6 -6.806 1.053 0.804 1.00 0.00 C ATOM 90 O VAL A 6 -5.818 1.312 1.497 1.00 0.00 O ATOM 91 CB VAL A 6 -9.179 1.606 1.757 1.00 0.00 C ATOM 92 CG1 VAL A 6 -8.723 1.565 3.236 1.00 0.00 C ATOM 93 CG2 VAL A 6 -10.442 2.486 1.670 1.00 0.00 C ATOM 0 H VAL A 6 -9.500 2.012 -0.754 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.668 3.004 1.150 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.432 0.601 1.419 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.558 1.257 3.866 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -7.904 0.854 3.345 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.385 2.556 3.540 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -11.189 2.121 2.374 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -10.185 3.516 1.916 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -10.846 2.444 0.658 1.00 0.00 H new ATOM 103 N LYS A 7 -6.896 -0.053 0.034 1.00 0.00 N ATOM 104 CA LYS A 7 -5.820 -1.067 -0.106 1.00 0.00 C ATOM 105 C LYS A 7 -4.533 -0.502 -0.782 1.00 0.00 C ATOM 106 O LYS A 7 -3.453 -0.670 -0.214 1.00 0.00 O ATOM 107 CB LYS A 7 -6.401 -2.323 -0.826 1.00 0.00 C ATOM 108 CG LYS A 7 -5.455 -3.521 -1.100 1.00 0.00 C ATOM 109 CD LYS A 7 -4.788 -4.129 0.156 1.00 0.00 C ATOM 110 CE LYS A 7 -3.822 -5.298 -0.123 1.00 0.00 C ATOM 111 NZ LYS A 7 -4.506 -6.532 -0.558 1.00 0.00 N ATOM 0 H LYS A 7 -7.727 -0.272 -0.516 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.483 -1.364 0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.237 -2.690 -0.230 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.810 -1.998 -1.783 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.021 -4.303 -1.607 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.673 -3.197 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.242 -3.342 0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.569 -4.476 0.832 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.110 -4.996 -0.891 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.248 -5.508 0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.801 -7.278 -0.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.166 -6.843 0.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.033 -6.346 -1.435 1.00 0.00 H new ATOM 124 N MET A 8 -4.639 0.169 -1.948 1.00 0.00 N ATOM 125 CA MET A 8 -3.470 0.780 -2.640 1.00 0.00 C ATOM 126 C MET A 8 -2.812 2.004 -1.926 1.00 0.00 C ATOM 127 O MET A 8 -1.623 2.239 -2.159 1.00 0.00 O ATOM 128 CB MET A 8 -3.738 1.034 -4.136 1.00 0.00 C ATOM 129 CG MET A 8 -4.111 -0.190 -5.001 1.00 0.00 C ATOM 130 SD MET A 8 -3.186 -1.682 -4.548 1.00 0.00 S ATOM 131 CE MET A 8 -1.562 -1.353 -5.266 1.00 0.00 C ATOM 0 H MET A 8 -5.524 0.305 -2.437 1.00 0.00 H new ATOM 0 HA MET A 8 -2.701 0.010 -2.570 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.544 1.763 -4.216 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.848 1.494 -4.566 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.179 -0.387 -4.902 1.00 0.00 H new ATOM 0 HG3 MET A 8 -3.925 0.042 -6.050 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.897 -2.192 -5.061 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.660 -1.223 -6.344 1.00 0.00 H new ATOM 0 HE3 MET A 8 -1.147 -0.445 -4.828 1.00 0.00 H new ATOM 141 N PHE A 9 -3.537 2.773 -1.080 1.00 0.00 N ATOM 142 CA PHE A 9 -2.961 3.917 -0.323 1.00 0.00 C ATOM 143 C PHE A 9 -2.026 3.390 0.813 1.00 0.00 C ATOM 144 O PHE A 9 -0.869 3.806 0.877 1.00 0.00 O ATOM 145 CB PHE A 9 -4.104 4.850 0.173 1.00 0.00 C ATOM 146 CG PHE A 9 -3.627 6.145 0.862 1.00 0.00 C ATOM 147 CD1 PHE A 9 -3.283 7.267 0.099 1.00 0.00 C ATOM 148 CD2 PHE A 9 -3.505 6.200 2.256 1.00 0.00 C ATOM 149 CE1 PHE A 9 -2.822 8.425 0.722 1.00 0.00 C ATOM 150 CE2 PHE A 9 -3.042 7.359 2.875 1.00 0.00 C ATOM 151 CZ PHE A 9 -2.703 8.470 2.109 1.00 0.00 C ATOM 0 H PHE A 9 -4.530 2.622 -0.902 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.331 4.527 -0.970 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.731 5.117 -0.678 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.732 4.294 0.870 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.375 7.235 -0.977 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.771 5.341 2.854 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.557 9.288 0.129 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.946 7.395 3.950 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.347 9.369 2.591 1.00 0.00 H new ATOM 161 N LYS A 10 -2.526 2.476 1.670 1.00 0.00 N ATOM 162 CA LYS A 10 -1.733 1.852 2.774 1.00 0.00 C ATOM 163 C LYS A 10 -0.585 0.904 2.309 1.00 0.00 C ATOM 164 O LYS A 10 0.475 0.914 2.940 1.00 0.00 O ATOM 165 CB LYS A 10 -2.658 1.094 3.792 1.00 0.00 C ATOM 166 CG LYS A 10 -3.715 1.964 4.516 1.00 0.00 C ATOM 167 CD LYS A 10 -4.704 1.131 5.356 1.00 0.00 C ATOM 168 CE LYS A 10 -5.765 1.999 6.056 1.00 0.00 C ATOM 169 NZ LYS A 10 -6.707 1.176 6.835 1.00 0.00 N ATOM 0 H LYS A 10 -3.489 2.143 1.625 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.251 2.699 3.262 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.175 0.295 3.260 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.027 0.620 4.544 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.208 2.679 5.164 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.270 2.542 3.777 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.201 0.406 4.712 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.151 0.565 6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.274 2.715 6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.314 2.576 5.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.409 1.792 7.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.193 0.510 6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.185 0.645 7.561 1.00 0.00 H new ATOM 182 N THR A 11 -0.773 0.097 1.240 1.00 0.00 N ATOM 183 CA THR A 11 0.278 -0.804 0.692 1.00 0.00 C ATOM 184 C THR A 11 1.496 0.007 0.141 1.00 0.00 C ATOM 185 O THR A 11 2.633 -0.258 0.535 1.00 0.00 O ATOM 186 CB THR A 11 -0.348 -1.805 -0.328 1.00 0.00 C ATOM 187 OG1 THR A 11 -1.387 -2.558 0.295 1.00 0.00 O ATOM 188 CG2 THR A 11 0.643 -2.829 -0.902 1.00 0.00 C ATOM 0 H THR A 11 -1.655 0.049 0.730 1.00 0.00 H new ATOM 0 HA THR A 11 0.692 -1.412 1.496 1.00 0.00 H new ATOM 0 HB THR A 11 -0.709 -1.177 -1.142 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.228 -2.057 0.247 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.124 -3.485 -1.601 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.446 -2.306 -1.422 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.063 -3.423 -0.091 1.00 0.00 H new ATOM 196 N ASN A 12 1.241 0.996 -0.735 1.00 0.00 N ATOM 197 CA ASN A 12 2.281 1.883 -1.305 1.00 0.00 C ATOM 198 C ASN A 12 2.962 2.828 -0.253 1.00 0.00 C ATOM 199 O ASN A 12 4.187 2.958 -0.286 1.00 0.00 O ATOM 200 CB ASN A 12 1.654 2.653 -2.508 1.00 0.00 C ATOM 201 CG ASN A 12 2.679 3.365 -3.415 1.00 0.00 C ATOM 202 OD1 ASN A 12 3.025 4.526 -3.198 1.00 0.00 O ATOM 203 ND2 ASN A 12 3.183 2.691 -4.438 1.00 0.00 N ATOM 0 H ASN A 12 0.302 1.207 -1.072 1.00 0.00 H new ATOM 0 HA ASN A 12 3.110 1.269 -1.656 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.079 1.951 -3.112 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.952 3.393 -2.124 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.864 3.134 -5.054 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.890 1.729 -4.609 1.00 0.00 H new ATOM 210 N GLU A 13 2.203 3.465 0.672 1.00 0.00 N ATOM 211 CA GLU A 13 2.759 4.359 1.723 1.00 0.00 C ATOM 212 C GLU A 13 3.696 3.684 2.776 1.00 0.00 C ATOM 213 O GLU A 13 4.677 4.306 3.189 1.00 0.00 O ATOM 214 CB GLU A 13 1.576 5.132 2.371 1.00 0.00 C ATOM 215 CG GLU A 13 1.963 6.306 3.297 1.00 0.00 C ATOM 216 CD GLU A 13 0.749 7.104 3.779 1.00 0.00 C ATOM 217 OE1 GLU A 13 0.425 8.193 3.307 1.00 0.00 O ATOM 218 OE2 GLU A 13 0.075 6.468 4.791 1.00 0.00 O ATOM 0 H GLU A 13 1.188 3.375 0.712 1.00 0.00 H new ATOM 0 HA GLU A 13 3.446 5.047 1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.940 5.518 1.574 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.976 4.425 2.944 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.504 5.919 4.160 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.643 6.972 2.767 1.00 0.00 H new ATOM 226 N ASN A 14 3.387 2.446 3.206 1.00 0.00 N ATOM 227 CA ASN A 14 4.182 1.687 4.200 1.00 0.00 C ATOM 228 C ASN A 14 5.273 0.778 3.559 1.00 0.00 C ATOM 229 O ASN A 14 6.464 0.997 3.796 1.00 0.00 O ATOM 230 CB ASN A 14 3.250 0.908 5.178 1.00 0.00 C ATOM 231 CG ASN A 14 2.437 1.783 6.157 1.00 0.00 C ATOM 232 OD1 ASN A 14 2.965 2.280 7.152 1.00 0.00 O ATOM 233 ND2 ASN A 14 1.154 1.990 5.904 1.00 0.00 N ATOM 0 H ASN A 14 2.570 1.936 2.871 1.00 0.00 H new ATOM 0 HA ASN A 14 4.739 2.420 4.784 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.555 0.308 4.590 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.859 0.214 5.757 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.596 2.565 6.535 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.724 1.575 5.078 1.00 0.00 H new ATOM 240 N ASN A 15 4.867 -0.221 2.752 1.00 0.00 N ATOM 241 CA ASN A 15 5.782 -1.178 2.073 1.00 0.00 C ATOM 242 C ASN A 15 6.632 -0.627 0.888 1.00 0.00 C ATOM 243 O ASN A 15 7.761 -1.098 0.721 1.00 0.00 O ATOM 244 CB ASN A 15 5.007 -2.452 1.603 1.00 0.00 C ATOM 245 CG ASN A 15 4.354 -3.298 2.718 1.00 0.00 C ATOM 246 OD1 ASN A 15 3.177 -3.135 3.036 1.00 0.00 O ATOM 247 ND2 ASN A 15 5.099 -4.209 3.328 1.00 0.00 N ATOM 0 H ASN A 15 3.883 -0.394 2.546 1.00 0.00 H new ATOM 0 HA ASN A 15 6.509 -1.412 2.851 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.228 -2.143 0.906 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.697 -3.088 1.048 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.697 -4.783 4.069 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.074 -4.336 3.056 1.00 0.00 H new ATOM 254 N ASP A 16 6.108 0.314 0.070 1.00 0.00 N ATOM 255 CA ASP A 16 6.859 0.926 -1.054 1.00 0.00 C ATOM 256 C ASP A 16 7.327 2.370 -0.677 1.00 0.00 C ATOM 257 O ASP A 16 6.976 3.359 -1.329 1.00 0.00 O ATOM 258 CB ASP A 16 5.996 0.817 -2.343 1.00 0.00 C ATOM 259 CG ASP A 16 6.754 1.081 -3.650 1.00 0.00 C ATOM 260 OD1 ASP A 16 6.800 2.183 -4.195 1.00 0.00 O ATOM 261 OD2 ASP A 16 7.360 -0.049 -4.136 1.00 0.00 O ATOM 0 H ASP A 16 5.157 0.670 0.168 1.00 0.00 H new ATOM 0 HA ASP A 16 7.785 0.390 -1.260 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.560 -0.181 -2.388 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.169 1.523 -2.270 1.00 0.00 H new ATOM 267 N LYS A 17 8.158 2.449 0.379 1.00 0.00 N ATOM 268 CA LYS A 17 8.725 3.706 0.916 1.00 0.00 C ATOM 269 C LYS A 17 10.220 3.504 1.294 1.00 0.00 C ATOM 270 O LYS A 17 11.089 4.147 0.697 1.00 0.00 O ATOM 271 CB LYS A 17 7.834 4.282 2.062 1.00 0.00 C ATOM 272 CG LYS A 17 7.576 5.801 1.994 1.00 0.00 C ATOM 273 CD LYS A 17 6.603 6.202 0.860 1.00 0.00 C ATOM 274 CE LYS A 17 6.217 7.693 0.828 1.00 0.00 C ATOM 275 NZ LYS A 17 5.325 8.086 1.936 1.00 0.00 N ATOM 0 H LYS A 17 8.462 1.624 0.896 1.00 0.00 H new ATOM 0 HA LYS A 17 8.715 4.475 0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.874 3.766 2.048 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.306 4.052 3.017 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.171 6.138 2.948 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.525 6.318 1.850 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.056 5.939 -0.096 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.693 5.609 0.956 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.123 8.297 0.868 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.727 7.915 -0.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.749 8.901 1.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.701 7.290 2.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.896 8.344 2.766 1.00 0.00 H new ATOM 288 N SER A 18 10.512 2.624 2.274 1.00 0.00 N ATOM 289 CA SER A 18 11.907 2.302 2.699 1.00 0.00 C ATOM 290 C SER A 18 12.613 1.332 1.697 1.00 0.00 C ATOM 291 O SER A 18 13.669 1.681 1.161 1.00 0.00 O ATOM 292 CB SER A 18 11.930 1.779 4.168 1.00 0.00 C ATOM 293 OG SER A 18 13.269 1.721 4.644 1.00 0.00 O ATOM 0 H SER A 18 9.798 2.115 2.796 1.00 0.00 H new ATOM 0 HA SER A 18 12.489 3.223 2.679 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.337 2.435 4.805 1.00 0.00 H new ATOM 0 HB3 SER A 18 11.475 0.790 4.218 1.00 0.00 H new ATOM 0 HG SER A 18 13.274 1.393 5.568 1.00 0.00 H new ATOM 299 N GLU A 19 12.036 0.137 1.462 1.00 0.00 N ATOM 300 CA GLU A 19 12.551 -0.867 0.510 1.00 0.00 C ATOM 301 C GLU A 19 11.402 -1.089 -0.516 1.00 0.00 C ATOM 302 O GLU A 19 10.511 -1.922 -0.317 1.00 0.00 O ATOM 303 CB GLU A 19 12.984 -2.140 1.290 1.00 0.00 C ATOM 304 CG GLU A 19 13.537 -3.263 0.392 1.00 0.00 C ATOM 305 CD GLU A 19 14.064 -4.462 1.182 1.00 0.00 C ATOM 306 OE1 GLU A 19 15.241 -4.590 1.514 1.00 0.00 O ATOM 307 OE2 GLU A 19 13.075 -5.368 1.471 1.00 0.00 O ATOM 0 H GLU A 19 11.184 -0.163 1.937 1.00 0.00 H new ATOM 0 HA GLU A 19 13.446 -0.556 -0.029 1.00 0.00 H new ATOM 0 HB2 GLU A 19 13.744 -1.865 2.021 1.00 0.00 H new ATOM 0 HB3 GLU A 19 12.128 -2.522 1.847 1.00 0.00 H new ATOM 0 HG2 GLU A 19 12.751 -3.599 -0.284 1.00 0.00 H new ATOM 0 HG3 GLU A 19 14.340 -2.862 -0.227 1.00 0.00 H new ATOM 315 N LEU A 20 11.462 -0.326 -1.622 1.00 0.00 N ATOM 316 CA LEU A 20 10.470 -0.376 -2.725 1.00 0.00 C ATOM 317 C LEU A 20 10.408 -1.757 -3.452 1.00 0.00 C ATOM 318 O LEU A 20 9.338 -2.373 -3.485 1.00 0.00 O ATOM 319 CB LEU A 20 10.691 0.811 -3.712 1.00 0.00 C ATOM 320 CG LEU A 20 10.410 2.261 -3.213 1.00 0.00 C ATOM 321 CD1 LEU A 20 11.520 2.851 -2.317 1.00 0.00 C ATOM 322 CD2 LEU A 20 10.177 3.208 -4.409 1.00 0.00 C ATOM 0 H LEU A 20 12.207 0.352 -1.782 1.00 0.00 H new ATOM 0 HA LEU A 20 9.486 -0.262 -2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 20 11.727 0.772 -4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.064 0.635 -4.586 1.00 0.00 H new ATOM 0 HG LEU A 20 9.514 2.182 -2.597 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.245 3.861 -2.014 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.642 2.228 -1.431 1.00 0.00 H new ATOM 0 HD13 LEU A 20 12.458 2.881 -2.872 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.982 4.216 -4.042 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.063 3.218 -5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.321 2.860 -4.987 1.00 0.00 H new ATOM 334 N ILE A 21 11.542 -2.229 -4.007 1.00 0.00 N ATOM 335 CA ILE A 21 11.640 -3.553 -4.690 1.00 0.00 C ATOM 336 C ILE A 21 12.203 -4.550 -3.623 1.00 0.00 C ATOM 337 O ILE A 21 11.454 -5.361 -3.078 1.00 0.00 O ATOM 338 CB ILE A 21 12.410 -3.503 -6.067 1.00 0.00 C ATOM 339 CG1 ILE A 21 11.798 -2.543 -7.138 1.00 0.00 C ATOM 340 CG2 ILE A 21 12.500 -4.914 -6.709 1.00 0.00 C ATOM 341 CD1 ILE A 21 12.207 -1.065 -7.033 1.00 0.00 C ATOM 0 H ILE A 21 12.420 -1.710 -3.999 1.00 0.00 H new ATOM 0 HA ILE A 21 10.664 -3.904 -5.023 1.00 0.00 H new ATOM 0 HB ILE A 21 13.391 -3.113 -5.797 1.00 0.00 H new ATOM 0 HG12 ILE A 21 12.079 -2.907 -8.126 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.712 -2.604 -7.073 1.00 0.00 H new ATOM 0 HG21 ILE A 21 13.035 -4.849 -7.656 1.00 0.00 H new ATOM 0 HG22 ILE A 21 13.033 -5.586 -6.036 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.495 -5.298 -6.886 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.722 -0.496 -7.826 1.00 0.00 H new ATOM 0 HD12 ILE A 21 11.900 -0.671 -6.064 1.00 0.00 H new ATOM 0 HD13 ILE A 21 13.289 -0.979 -7.134 1.00 0.00 H new TER 353 ILE A 21