USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 245 hydrogens (14 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 7 CSU H2 : A 7 CSU N : A 6 THR C :(H bumps) USER MOD Set 1.1: A 18 LYS NZ :NH3+ -123:sc= 2.3 (180deg=0.296) USER MOD Set 1.2: A 22 TYR OH : rot 180:sc= 0.658 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 1.17 K(o=1.6,f=-7!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.443 X(o=1.6,f=1.8) USER MOD Single : A 1 CSU OD2 : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot -47:sc= 0.758 USER MOD Single : A 3 ASN : amide:sc= 0.786 K(o=0.79,f=-3.1!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 CSU OD2 : rot 180:sc= -0.0152 USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 0.789 (180deg=-0.164) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 21 THR OG1 : rot 20:sc= 1.25 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0824 USER MOD Single : A 26 ASN : amide:sc= -0.141 K(o=-0.14,f=-1) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0.35 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.198 USER MOD ----------------------------------------------------------------- HETATM 1 N CSU A 1 -18.223 -9.662 -8.567 1.00 1.00 N HETATM 2 CA CSU A 1 -17.439 -8.466 -8.842 1.00 1.00 C HETATM 3 CB CSU A 1 -17.994 -7.703 -10.051 1.00 1.00 C HETATM 4 SG CSU A 1 -17.425 -8.472 -11.586 1.00 1.00 S HETATM 5 S CSU A 1 -18.356 -7.214 -12.882 1.00 1.00 S HETATM 6 C CSU A 1 -17.423 -7.577 -7.604 1.00 1.00 C HETATM 7 O CSU A 1 -16.367 -7.114 -7.179 1.00 1.00 O HETATM 8 OD1 CSU A 1 -19.792 -7.415 -12.804 1.00 1.00 O HETATM 9 OD2 CSU A 1 -17.776 -5.891 -12.756 1.00 1.00 O HETATM 10 OD3 CSU A 1 -17.868 -7.791 -14.182 1.00 1.00 O HETATM 0 HD2 CSU A 1 -18.220 -5.279 -13.379 1.00 1.00 H new HETATM 0 HB3 CSU A 1 -19.084 -7.699 -10.019 1.00 1.00 H new HETATM 0 HB2 CSU A 1 -17.670 -6.663 -10.014 1.00 1.00 H new HETATM 0 HA CSU A 1 -16.419 -8.763 -9.086 1.00 1.00 H new HETATM 0 H2 CSU A 1 -17.969 -10.270 -7.788 1.00 1.00 H new HETATM 0 H CSU A 1 -19.026 -9.892 -9.153 1.00 1.00 H new ATOM 18 N SER A 2 -18.585 -7.383 -6.972 1.00 1.00 N ATOM 19 CA SER A 2 -18.733 -6.561 -5.770 1.00 1.00 C ATOM 20 C SER A 2 -18.182 -7.268 -4.519 1.00 1.00 C ATOM 21 O SER A 2 -18.709 -7.102 -3.416 1.00 1.00 O ATOM 22 CB SER A 2 -20.215 -6.190 -5.601 1.00 1.00 C ATOM 23 OG SER A 2 -20.384 -5.296 -4.520 1.00 1.00 O ATOM 0 H SER A 2 -19.461 -7.799 -7.287 1.00 1.00 H new ATOM 0 HA SER A 2 -18.144 -5.652 -5.889 1.00 1.00 H new ATOM 0 HB2 SER A 2 -20.588 -5.735 -6.518 1.00 1.00 H new ATOM 0 HB3 SER A 2 -20.804 -7.091 -5.430 1.00 1.00 H new ATOM 0 HG SER A 2 -19.887 -5.626 -3.742 1.00 1.00 H new ATOM 29 N ASN A 3 -17.120 -8.059 -4.666 1.00 1.00 N ATOM 30 CA ASN A 3 -16.583 -8.900 -3.613 1.00 1.00 C ATOM 31 C ASN A 3 -15.625 -8.050 -2.787 1.00 1.00 C ATOM 32 O ASN A 3 -14.408 -8.213 -2.858 1.00 1.00 O ATOM 33 CB ASN A 3 -15.917 -10.134 -4.233 1.00 1.00 C ATOM 34 CG ASN A 3 -16.923 -10.965 -5.025 1.00 1.00 C ATOM 35 OD1 ASN A 3 -17.067 -10.788 -6.231 1.00 1.00 O ATOM 36 ND2 ASN A 3 -17.647 -11.861 -4.360 1.00 1.00 N ATOM 0 H ASN A 3 -16.602 -8.130 -5.542 1.00 1.00 H new ATOM 0 HA ASN A 3 -17.363 -9.275 -2.950 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -15.104 -9.821 -4.888 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -15.475 -10.746 -3.446 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -18.343 -12.422 -4.852 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -17.507 -11.988 -3.358 1.00 1.00 H new ATOM 43 N LEU A 4 -16.191 -7.117 -2.018 1.00 1.00 N ATOM 44 CA LEU A 4 -15.447 -6.089 -1.296 1.00 1.00 C ATOM 45 C LEU A 4 -14.250 -6.662 -0.526 1.00 1.00 C ATOM 46 O LEU A 4 -13.167 -6.086 -0.557 1.00 1.00 O ATOM 47 CB LEU A 4 -16.392 -5.288 -0.379 1.00 1.00 C ATOM 48 CG LEU A 4 -16.322 -3.763 -0.576 1.00 1.00 C ATOM 49 CD1 LEU A 4 -14.913 -3.203 -0.347 1.00 1.00 C ATOM 50 CD2 LEU A 4 -16.862 -3.336 -1.948 1.00 1.00 C ATOM 0 H LEU A 4 -17.200 -7.056 -1.879 1.00 1.00 H new ATOM 0 HA LEU A 4 -15.027 -5.405 -2.034 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -17.416 -5.619 -0.554 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -16.155 -5.520 0.659 1.00 1.00 H new ATOM 0 HG LEU A 4 -16.969 -3.332 0.188 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -14.921 -2.124 -0.499 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -14.595 -3.423 0.672 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -14.220 -3.663 -1.051 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -16.794 -2.252 -2.045 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -16.273 -3.808 -2.734 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -17.904 -3.644 -2.041 1.00 1.00 H new ATOM 62 N SER A 5 -14.432 -7.812 0.133 1.00 1.00 N ATOM 63 CA SER A 5 -13.352 -8.518 0.817 1.00 1.00 C ATOM 64 C SER A 5 -12.181 -8.796 -0.140 1.00 1.00 C ATOM 65 O SER A 5 -11.042 -8.421 0.130 1.00 1.00 O ATOM 66 CB SER A 5 -13.897 -9.808 1.447 1.00 1.00 C ATOM 67 OG SER A 5 -12.890 -10.472 2.184 1.00 1.00 O ATOM 0 H SER A 5 -15.337 -8.277 0.205 1.00 1.00 H new ATOM 0 HA SER A 5 -12.961 -7.887 1.616 1.00 1.00 H new ATOM 0 HB2 SER A 5 -14.737 -9.572 2.101 1.00 1.00 H new ATOM 0 HB3 SER A 5 -14.277 -10.467 0.666 1.00 1.00 H new ATOM 0 HG SER A 5 -13.259 -11.290 2.578 1.00 1.00 H new ATOM 73 N THR A 6 -12.468 -9.426 -1.282 1.00 1.00 N ATOM 74 CA THR A 6 -11.474 -9.688 -2.315 1.00 1.00 C ATOM 75 C THR A 6 -10.836 -8.375 -2.770 1.00 1.00 C ATOM 76 O THR A 6 -9.613 -8.286 -2.857 1.00 1.00 O ATOM 77 CB THR A 6 -12.124 -10.482 -3.464 1.00 1.00 C ATOM 78 OG1 THR A 6 -12.147 -11.849 -3.116 1.00 1.00 O ATOM 79 CG2 THR A 6 -11.434 -10.326 -4.822 1.00 1.00 C ATOM 0 H THR A 6 -13.401 -9.768 -1.513 1.00 1.00 H new ATOM 0 HA THR A 6 -10.665 -10.304 -1.921 1.00 1.00 H new ATOM 0 HB THR A 6 -13.126 -10.071 -3.588 1.00 1.00 H new ATOM 0 HG1 THR A 6 -12.561 -12.364 -3.840 1.00 1.00 H new ATOM 0 HG21 THR A 6 -11.961 -10.920 -5.568 1.00 1.00 H new ATOM 0 HG22 THR A 6 -11.447 -9.277 -5.118 1.00 1.00 H new ATOM 0 HG23 THR A 6 -10.402 -10.669 -4.747 1.00 1.00 H new HETATM 87 N CSU A 7 -11.651 -7.353 -3.047 1.00 1.00 N HETATM 88 CA CSU A 7 -11.132 -6.062 -3.484 1.00 1.00 C HETATM 89 CB CSU A 7 -12.271 -5.072 -3.729 1.00 1.00 C HETATM 90 SG CSU A 7 -11.537 -3.489 -4.202 1.00 1.00 S HETATM 91 S CSU A 7 -13.266 -2.451 -4.453 1.00 1.00 S HETATM 92 C CSU A 7 -10.122 -5.501 -2.479 1.00 1.00 C HETATM 93 O CSU A 7 -8.981 -5.210 -2.840 1.00 1.00 O HETATM 94 OD1 CSU A 7 -13.974 -2.964 -5.613 1.00 1.00 O HETATM 95 OD2 CSU A 7 -13.928 -2.317 -3.169 1.00 1.00 O HETATM 96 OD3 CSU A 7 -12.698 -1.103 -4.803 1.00 1.00 O HETATM 0 HD2 CSU A 7 -14.763 -1.816 -3.282 1.00 1.00 H new HETATM 0 HB3 CSU A 7 -12.931 -5.437 -4.516 1.00 1.00 H new HETATM 0 HB2 CSU A 7 -12.878 -4.958 -2.831 1.00 1.00 H new HETATM 0 HA CSU A 7 -10.609 -6.215 -4.428 1.00 1.00 H new HETATM 0 H CSU A 7 -12.657 -7.490 -2.945 1.00 1.00 H new ATOM 102 N VAL A 8 -10.521 -5.369 -1.209 1.00 1.00 N ATOM 103 CA VAL A 8 -9.654 -4.786 -0.197 1.00 1.00 C ATOM 104 C VAL A 8 -8.417 -5.659 0.032 1.00 1.00 C ATOM 105 O VAL A 8 -7.322 -5.123 0.167 1.00 1.00 O ATOM 106 CB VAL A 8 -10.422 -4.413 1.086 1.00 1.00 C ATOM 107 CG1 VAL A 8 -10.803 -5.617 1.950 1.00 1.00 C ATOM 108 CG2 VAL A 8 -9.602 -3.431 1.933 1.00 1.00 C ATOM 0 H VAL A 8 -11.437 -5.659 -0.865 1.00 1.00 H new ATOM 0 HA VAL A 8 -9.279 -3.833 -0.571 1.00 1.00 H new ATOM 0 HB VAL A 8 -11.351 -3.952 0.749 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -11.340 -5.275 2.834 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -11.440 -6.290 1.376 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -9.900 -6.146 2.256 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -10.158 -3.177 2.836 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -8.654 -3.892 2.208 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -9.411 -2.525 1.357 1.00 1.00 H new ATOM 118 N LEU A 9 -8.555 -6.990 0.039 1.00 1.00 N ATOM 119 CA LEU A 9 -7.401 -7.882 0.130 1.00 1.00 C ATOM 120 C LEU A 9 -6.433 -7.633 -1.031 1.00 1.00 C ATOM 121 O LEU A 9 -5.230 -7.483 -0.815 1.00 1.00 O ATOM 122 CB LEU A 9 -7.852 -9.350 0.164 1.00 1.00 C ATOM 123 CG LEU A 9 -8.494 -9.758 1.502 1.00 1.00 C ATOM 124 CD1 LEU A 9 -9.244 -11.083 1.323 1.00 1.00 C ATOM 125 CD2 LEU A 9 -7.443 -9.929 2.607 1.00 1.00 C ATOM 0 H LEU A 9 -9.454 -7.469 -0.017 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.875 -7.669 1.060 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -8.566 -9.522 -0.641 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.992 -9.992 -0.029 1.00 1.00 H new ATOM 0 HG LEU A 9 -9.179 -8.964 1.799 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -9.700 -11.374 2.270 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -10.021 -10.962 0.568 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -8.545 -11.856 1.004 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -7.935 -10.217 3.536 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.733 -10.704 2.317 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -6.913 -8.988 2.754 1.00 1.00 H new ATOM 137 N GLY A 10 -6.951 -7.578 -2.261 1.00 1.00 N ATOM 138 CA GLY A 10 -6.164 -7.290 -3.451 1.00 1.00 C ATOM 139 C GLY A 10 -5.403 -5.975 -3.287 1.00 1.00 C ATOM 140 O GLY A 10 -4.175 -5.946 -3.408 1.00 1.00 O ATOM 0 H GLY A 10 -7.940 -7.735 -2.455 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -5.461 -8.103 -3.634 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -6.818 -7.232 -4.321 1.00 1.00 H new ATOM 144 N LYS A 11 -6.142 -4.903 -2.974 1.00 1.00 N ATOM 145 CA LYS A 11 -5.576 -3.599 -2.658 1.00 1.00 C ATOM 146 C LYS A 11 -4.443 -3.761 -1.651 1.00 1.00 C ATOM 147 O LYS A 11 -3.309 -3.440 -1.976 1.00 1.00 O ATOM 148 CB LYS A 11 -6.674 -2.633 -2.175 1.00 1.00 C ATOM 149 CG LYS A 11 -6.173 -1.482 -1.281 1.00 1.00 C ATOM 150 CD LYS A 11 -7.258 -0.401 -1.154 1.00 1.00 C ATOM 151 CE LYS A 11 -7.245 0.340 0.194 1.00 1.00 C ATOM 152 NZ LYS A 11 -5.918 0.866 0.574 1.00 1.00 N ATOM 0 H LYS A 11 -7.161 -4.924 -2.934 1.00 1.00 H new ATOM 0 HA LYS A 11 -5.150 -3.154 -3.557 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -7.173 -2.208 -3.046 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -7.423 -3.202 -1.625 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -5.913 -1.865 -0.294 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -5.266 -1.050 -1.705 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -7.130 0.324 -1.957 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -8.235 -0.863 -1.294 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -7.954 1.167 0.150 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -7.593 -0.338 0.974 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -6.020 1.519 1.377 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -5.297 0.077 0.846 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -5.501 1.373 -0.233 1.00 1.00 H new ATOM 166 N LEU A 12 -4.734 -4.256 -0.447 1.00 1.00 N ATOM 167 CA LEU A 12 -3.752 -4.378 0.620 1.00 1.00 C ATOM 168 C LEU A 12 -2.511 -5.121 0.131 1.00 1.00 C ATOM 169 O LEU A 12 -1.398 -4.651 0.339 1.00 1.00 O ATOM 170 CB LEU A 12 -4.368 -5.074 1.841 1.00 1.00 C ATOM 171 CG LEU A 12 -5.382 -4.193 2.591 1.00 1.00 C ATOM 172 CD1 LEU A 12 -6.200 -5.070 3.545 1.00 1.00 C ATOM 173 CD2 LEU A 12 -4.689 -3.085 3.397 1.00 1.00 C ATOM 0 H LEU A 12 -5.664 -4.584 -0.188 1.00 1.00 H new ATOM 0 HA LEU A 12 -3.444 -3.377 0.921 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -4.861 -5.991 1.518 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -3.572 -5.365 2.526 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.028 -3.719 1.852 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -6.921 -4.452 4.080 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -6.729 -5.833 2.974 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -5.532 -5.550 4.260 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -5.440 -2.485 3.912 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -4.018 -3.533 4.130 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -4.116 -2.448 2.723 1.00 1.00 H new ATOM 185 N SER A 13 -2.688 -6.263 -0.537 1.00 1.00 N ATOM 186 CA SER A 13 -1.575 -7.035 -1.071 1.00 1.00 C ATOM 187 C SER A 13 -0.678 -6.154 -1.952 1.00 1.00 C ATOM 188 O SER A 13 0.510 -5.981 -1.666 1.00 1.00 O ATOM 189 CB SER A 13 -2.117 -8.256 -1.828 1.00 1.00 C ATOM 190 OG SER A 13 -1.062 -9.112 -2.220 1.00 1.00 O ATOM 0 H SER A 13 -3.604 -6.673 -0.720 1.00 1.00 H new ATOM 0 HA SER A 13 -0.952 -7.396 -0.253 1.00 1.00 H new ATOM 0 HB2 SER A 13 -2.817 -8.801 -1.195 1.00 1.00 H new ATOM 0 HB3 SER A 13 -2.671 -7.928 -2.707 1.00 1.00 H new ATOM 0 HG SER A 13 -1.428 -9.884 -2.699 1.00 1.00 H new ATOM 196 N GLN A 14 -1.246 -5.582 -3.018 1.00 1.00 N ATOM 197 CA GLN A 14 -0.481 -4.788 -3.972 1.00 1.00 C ATOM 198 C GLN A 14 0.137 -3.567 -3.286 1.00 1.00 C ATOM 199 O GLN A 14 1.335 -3.319 -3.395 1.00 1.00 O ATOM 200 CB GLN A 14 -1.387 -4.364 -5.135 1.00 1.00 C ATOM 201 CG GLN A 14 -1.853 -5.573 -5.957 1.00 1.00 C ATOM 202 CD GLN A 14 -2.736 -5.144 -7.126 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.655 -4.349 -6.962 1.00 1.00 O ATOM 204 NE2 GLN A 14 -2.467 -5.656 -8.324 1.00 1.00 N ATOM 0 H GLN A 14 -2.239 -5.657 -3.239 1.00 1.00 H new ATOM 0 HA GLN A 14 0.334 -5.395 -4.366 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -2.255 -3.832 -4.746 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -0.850 -3.669 -5.781 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -0.986 -6.115 -6.334 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -2.404 -6.260 -5.316 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -1.697 -6.316 -8.435 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -3.031 -5.389 -9.131 1.00 1.00 H new ATOM 213 N GLU A 15 -0.702 -2.810 -2.586 1.00 1.00 N ATOM 214 CA GLU A 15 -0.394 -1.573 -1.891 1.00 1.00 C ATOM 215 C GLU A 15 0.751 -1.781 -0.900 1.00 1.00 C ATOM 216 O GLU A 15 1.772 -1.102 -0.983 1.00 1.00 O ATOM 217 CB GLU A 15 -1.692 -1.112 -1.219 1.00 1.00 C ATOM 218 CG GLU A 15 -1.681 0.268 -0.565 1.00 1.00 C ATOM 219 CD GLU A 15 -3.090 0.566 -0.080 1.00 1.00 C ATOM 220 OE1 GLU A 15 -3.591 -0.189 0.785 1.00 1.00 O ATOM 221 OE2 GLU A 15 -3.748 1.479 -0.627 1.00 1.00 O ATOM 0 H GLU A 15 -1.684 -3.067 -2.485 1.00 1.00 H new ATOM 0 HA GLU A 15 -0.045 -0.800 -2.575 1.00 1.00 H new ATOM 0 HB2 GLU A 15 -2.485 -1.126 -1.967 1.00 1.00 H new ATOM 0 HB3 GLU A 15 -1.959 -1.846 -0.458 1.00 1.00 H new ATOM 0 HG2 GLU A 15 -0.978 0.290 0.268 1.00 1.00 H new ATOM 0 HG3 GLU A 15 -1.355 1.025 -1.278 1.00 1.00 H new ATOM 228 N LEU A 16 0.610 -2.734 0.024 1.00 1.00 N ATOM 229 CA LEU A 16 1.644 -3.022 1.007 1.00 1.00 C ATOM 230 C LEU A 16 2.909 -3.522 0.309 1.00 1.00 C ATOM 231 O LEU A 16 4.010 -3.082 0.645 1.00 1.00 O ATOM 232 CB LEU A 16 1.149 -4.027 2.057 1.00 1.00 C ATOM 233 CG LEU A 16 -0.019 -3.496 2.910 1.00 1.00 C ATOM 234 CD1 LEU A 16 -0.586 -4.645 3.752 1.00 1.00 C ATOM 235 CD2 LEU A 16 0.415 -2.357 3.842 1.00 1.00 C ATOM 0 H LEU A 16 -0.220 -3.321 0.108 1.00 1.00 H new ATOM 0 HA LEU A 16 1.886 -2.099 1.535 1.00 1.00 H new ATOM 0 HB2 LEU A 16 0.835 -4.942 1.554 1.00 1.00 H new ATOM 0 HB3 LEU A 16 1.977 -4.293 2.714 1.00 1.00 H new ATOM 0 HG LEU A 16 -0.774 -3.100 2.231 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -1.413 -4.277 4.359 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -0.943 -5.437 3.094 1.00 1.00 H new ATOM 0 HD13 LEU A 16 0.195 -5.039 4.403 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -0.442 -2.016 4.423 1.00 1.00 H new ATOM 0 HD22 LEU A 16 1.192 -2.716 4.518 1.00 1.00 H new ATOM 0 HD23 LEU A 16 0.804 -1.530 3.249 1.00 1.00 H new ATOM 247 N HIS A 17 2.772 -4.417 -0.678 1.00 1.00 N ATOM 248 CA HIS A 17 3.929 -4.895 -1.423 1.00 1.00 C ATOM 249 C HIS A 17 4.681 -3.734 -2.086 1.00 1.00 C ATOM 250 O HIS A 17 5.910 -3.711 -2.086 1.00 1.00 O ATOM 251 CB HIS A 17 3.531 -5.956 -2.453 1.00 1.00 C ATOM 252 CG HIS A 17 4.730 -6.476 -3.208 1.00 1.00 C ATOM 253 ND1 HIS A 17 5.926 -6.881 -2.639 1.00 1.00 N ATOM 254 CD2 HIS A 17 4.887 -6.470 -4.567 1.00 1.00 C ATOM 255 CE1 HIS A 17 6.792 -7.125 -3.639 1.00 1.00 C ATOM 256 NE2 HIS A 17 6.181 -6.888 -4.817 1.00 1.00 N ATOM 0 H HIS A 17 1.881 -4.817 -0.972 1.00 1.00 H new ATOM 0 HA HIS A 17 4.606 -5.366 -0.710 1.00 1.00 H new ATOM 0 HB2 HIS A 17 3.031 -6.783 -1.949 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.814 -5.531 -3.156 1.00 1.00 H new ATOM 0 HD1 HIS A 17 6.116 -6.977 -1.641 1.00 1.00 H new ATOM 0 HD2 HIS A 17 4.145 -6.193 -5.301 1.00 1.00 H new ATOM 0 HE1 HIS A 17 7.812 -7.457 -3.518 1.00 1.00 H new ATOM 264 N LYS A 18 3.947 -2.782 -2.659 1.00 1.00 N ATOM 265 CA LYS A 18 4.506 -1.589 -3.269 1.00 1.00 C ATOM 266 C LYS A 18 5.167 -0.714 -2.196 1.00 1.00 C ATOM 267 O LYS A 18 6.277 -0.220 -2.392 1.00 1.00 O ATOM 268 CB LYS A 18 3.387 -0.872 -4.038 1.00 1.00 C ATOM 269 CG LYS A 18 3.867 0.356 -4.818 1.00 1.00 C ATOM 270 CD LYS A 18 2.734 0.820 -5.751 1.00 1.00 C ATOM 271 CE LYS A 18 3.086 2.105 -6.510 1.00 1.00 C ATOM 272 NZ LYS A 18 3.074 3.289 -5.628 1.00 1.00 N ATOM 0 H LYS A 18 2.929 -2.824 -2.710 1.00 1.00 H new ATOM 0 HA LYS A 18 5.293 -1.837 -3.982 1.00 1.00 H new ATOM 0 HB2 LYS A 18 2.926 -1.575 -4.732 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.613 -0.565 -3.334 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.143 1.156 -4.131 1.00 1.00 H new ATOM 0 HG3 LYS A 18 4.758 0.112 -5.397 1.00 1.00 H new ATOM 0 HD2 LYS A 18 2.511 0.029 -6.467 1.00 1.00 H new ATOM 0 HD3 LYS A 18 1.830 0.984 -5.165 1.00 1.00 H new ATOM 0 HE2 LYS A 18 4.072 2.000 -6.963 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.376 2.252 -7.324 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.409 3.995 -6.004 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.776 3.007 -4.672 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 4.028 3.700 -5.586 1.00 1.00 H new ATOM 286 N LEU A 19 4.491 -0.524 -1.060 1.00 1.00 N ATOM 287 CA LEU A 19 4.985 0.273 0.053 1.00 1.00 C ATOM 288 C LEU A 19 6.344 -0.244 0.524 1.00 1.00 C ATOM 289 O LEU A 19 7.299 0.525 0.585 1.00 1.00 O ATOM 290 CB LEU A 19 3.950 0.293 1.188 1.00 1.00 C ATOM 291 CG LEU A 19 4.384 1.101 2.423 1.00 1.00 C ATOM 292 CD1 LEU A 19 4.623 2.580 2.093 1.00 1.00 C ATOM 293 CD2 LEU A 19 3.295 0.989 3.496 1.00 1.00 C ATOM 0 H LEU A 19 3.570 -0.929 -0.890 1.00 1.00 H new ATOM 0 HA LEU A 19 5.131 1.301 -0.279 1.00 1.00 H new ATOM 0 HB2 LEU A 19 3.017 0.707 0.806 1.00 1.00 H new ATOM 0 HB3 LEU A 19 3.742 -0.733 1.493 1.00 1.00 H new ATOM 0 HG LEU A 19 5.327 0.689 2.781 1.00 1.00 H new ATOM 0 HD11 LEU A 19 4.927 3.110 2.996 1.00 1.00 H new ATOM 0 HD12 LEU A 19 5.408 2.663 1.341 1.00 1.00 H new ATOM 0 HD13 LEU A 19 3.703 3.020 1.707 1.00 1.00 H new ATOM 0 HD21 LEU A 19 3.592 1.558 4.377 1.00 1.00 H new ATOM 0 HD22 LEU A 19 2.358 1.386 3.106 1.00 1.00 H new ATOM 0 HD23 LEU A 19 3.160 -0.058 3.769 1.00 1.00 H new ATOM 305 N GLN A 20 6.457 -1.538 0.842 1.00 1.00 N ATOM 306 CA GLN A 20 7.724 -2.079 1.337 1.00 1.00 C ATOM 307 C GLN A 20 8.878 -1.838 0.352 1.00 1.00 C ATOM 308 O GLN A 20 10.010 -1.636 0.781 1.00 1.00 O ATOM 309 CB GLN A 20 7.599 -3.554 1.757 1.00 1.00 C ATOM 310 CG GLN A 20 7.197 -4.456 0.586 1.00 1.00 C ATOM 311 CD GLN A 20 7.068 -5.942 0.907 1.00 1.00 C ATOM 312 OE1 GLN A 20 6.783 -6.732 0.009 1.00 1.00 O ATOM 313 NE2 GLN A 20 7.262 -6.349 2.157 1.00 1.00 N ATOM 0 H GLN A 20 5.701 -2.218 0.767 1.00 1.00 H new ATOM 0 HA GLN A 20 7.975 -1.525 2.242 1.00 1.00 H new ATOM 0 HB2 GLN A 20 8.550 -3.895 2.167 1.00 1.00 H new ATOM 0 HB3 GLN A 20 6.859 -3.642 2.552 1.00 1.00 H new ATOM 0 HG2 GLN A 20 6.243 -4.105 0.192 1.00 1.00 H new ATOM 0 HG3 GLN A 20 7.934 -4.338 -0.209 1.00 1.00 H new ATOM 0 HE21 GLN A 20 7.498 -5.672 2.883 1.00 1.00 H new ATOM 0 HE22 GLN A 20 7.175 -7.338 2.391 1.00 1.00 H new ATOM 322 N THR A 21 8.609 -1.851 -0.960 1.00 1.00 N ATOM 323 CA THR A 21 9.632 -1.582 -1.964 1.00 1.00 C ATOM 324 C THR A 21 9.914 -0.084 -2.153 1.00 1.00 C ATOM 325 O THR A 21 10.896 0.263 -2.806 1.00 1.00 O ATOM 326 CB THR A 21 9.238 -2.241 -3.295 1.00 1.00 C ATOM 327 OG1 THR A 21 7.886 -1.989 -3.616 1.00 1.00 O ATOM 328 CG2 THR A 21 9.415 -3.760 -3.232 1.00 1.00 C ATOM 0 H THR A 21 7.686 -2.046 -1.346 1.00 1.00 H new ATOM 0 HA THR A 21 10.563 -2.017 -1.602 1.00 1.00 H new ATOM 0 HB THR A 21 9.891 -1.811 -4.054 1.00 1.00 H new ATOM 0 HG1 THR A 21 7.572 -1.205 -3.119 1.00 1.00 H new ATOM 0 HG21 THR A 21 9.129 -4.200 -4.187 1.00 1.00 H new ATOM 0 HG22 THR A 21 10.458 -3.996 -3.022 1.00 1.00 H new ATOM 0 HG23 THR A 21 8.784 -4.167 -2.442 1.00 1.00 H new ATOM 336 N TYR A 22 9.058 0.814 -1.652 1.00 1.00 N ATOM 337 CA TYR A 22 9.224 2.243 -1.894 1.00 1.00 C ATOM 338 C TYR A 22 10.432 2.798 -1.125 1.00 1.00 C ATOM 339 O TYR A 22 10.793 2.277 -0.068 1.00 1.00 O ATOM 340 CB TYR A 22 7.931 3.009 -1.548 1.00 1.00 C ATOM 341 CG TYR A 22 7.198 3.599 -2.737 1.00 1.00 C ATOM 342 CD1 TYR A 22 6.891 2.792 -3.848 1.00 1.00 C ATOM 343 CD2 TYR A 22 6.807 4.952 -2.729 1.00 1.00 C ATOM 344 CE1 TYR A 22 6.213 3.339 -4.949 1.00 1.00 C ATOM 345 CE2 TYR A 22 6.122 5.496 -3.829 1.00 1.00 C ATOM 346 CZ TYR A 22 5.837 4.692 -4.944 1.00 1.00 C ATOM 347 OH TYR A 22 4.985 5.143 -5.912 1.00 1.00 O ATOM 0 H TYR A 22 8.249 0.573 -1.080 1.00 1.00 H new ATOM 0 HA TYR A 22 9.421 2.388 -2.956 1.00 1.00 H new ATOM 0 HB2 TYR A 22 7.256 2.333 -1.023 1.00 1.00 H new ATOM 0 HB3 TYR A 22 8.178 3.814 -0.856 1.00 1.00 H new ATOM 0 HD1 TYR A 22 7.177 1.751 -3.854 1.00 1.00 H new ATOM 0 HD2 TYR A 22 7.034 5.573 -1.875 1.00 1.00 H new ATOM 0 HE1 TYR A 22 5.980 2.718 -5.801 1.00 1.00 H new ATOM 0 HE2 TYR A 22 5.815 6.531 -3.817 1.00 1.00 H new ATOM 0 HH TYR A 22 4.815 6.099 -5.779 1.00 1.00 H new ATOM 357 N PRO A 23 11.056 3.878 -1.624 1.00 1.00 N ATOM 358 CA PRO A 23 12.151 4.542 -0.938 1.00 1.00 C ATOM 359 C PRO A 23 11.634 5.207 0.341 1.00 1.00 C ATOM 360 O PRO A 23 11.247 6.373 0.324 1.00 1.00 O ATOM 361 CB PRO A 23 12.714 5.546 -1.951 1.00 1.00 C ATOM 362 CG PRO A 23 11.511 5.874 -2.835 1.00 1.00 C ATOM 363 CD PRO A 23 10.750 4.550 -2.878 1.00 1.00 C ATOM 0 HA PRO A 23 12.935 3.857 -0.615 1.00 1.00 H new ATOM 0 HB2 PRO A 23 13.105 6.436 -1.459 1.00 1.00 H new ATOM 0 HB3 PRO A 23 13.532 5.117 -2.530 1.00 1.00 H new ATOM 0 HG2 PRO A 23 10.905 6.675 -2.412 1.00 1.00 H new ATOM 0 HG3 PRO A 23 11.817 6.197 -3.830 1.00 1.00 H new ATOM 0 HD2 PRO A 23 9.678 4.718 -2.981 1.00 1.00 H new ATOM 0 HD3 PRO A 23 11.061 3.947 -3.731 1.00 1.00 H new ATOM 371 N ARG A 24 11.637 4.452 1.446 1.00 1.00 N ATOM 372 CA ARG A 24 11.214 4.860 2.788 1.00 1.00 C ATOM 373 C ARG A 24 11.578 6.317 3.104 1.00 1.00 C ATOM 374 O ARG A 24 10.775 7.057 3.668 1.00 1.00 O ATOM 375 CB ARG A 24 11.856 3.919 3.829 1.00 1.00 C ATOM 376 CG ARG A 24 10.958 3.581 5.031 1.00 1.00 C ATOM 377 CD ARG A 24 10.456 4.773 5.858 1.00 1.00 C ATOM 378 NE ARG A 24 11.536 5.514 6.548 1.00 1.00 N ATOM 379 CZ ARG A 24 11.469 6.818 6.888 1.00 1.00 C ATOM 380 NH1 ARG A 24 10.638 7.626 6.235 1.00 1.00 N ATOM 381 NH2 ARG A 24 12.221 7.318 7.879 1.00 1.00 N ATOM 0 H ARG A 24 11.954 3.483 1.424 1.00 1.00 H new ATOM 0 HA ARG A 24 10.127 4.789 2.829 1.00 1.00 H new ATOM 0 HB2 ARG A 24 12.140 2.991 3.333 1.00 1.00 H new ATOM 0 HB3 ARG A 24 12.774 4.378 4.196 1.00 1.00 H new ATOM 0 HG2 ARG A 24 10.092 3.028 4.667 1.00 1.00 H new ATOM 0 HG3 ARG A 24 11.509 2.912 5.693 1.00 1.00 H new ATOM 0 HD2 ARG A 24 9.918 5.458 5.203 1.00 1.00 H new ATOM 0 HD3 ARG A 24 9.742 4.415 6.599 1.00 1.00 H new ATOM 0 HE ARG A 24 12.388 5.005 6.782 1.00 1.00 H new ATOM 0 HH11 ARG A 24 10.056 7.259 5.482 1.00 1.00 H new ATOM 0 HH12 ARG A 24 10.583 8.613 6.487 1.00 1.00 H new ATOM 0 HH21 ARG A 24 12.859 6.709 8.392 1.00 1.00 H new ATOM 0 HH22 ARG A 24 12.155 8.307 8.120 1.00 1.00 H new ATOM 395 N THR A 25 12.807 6.710 2.768 1.00 1.00 N ATOM 396 CA THR A 25 13.393 8.017 3.005 1.00 1.00 C ATOM 397 C THR A 25 12.564 9.175 2.435 1.00 1.00 C ATOM 398 O THR A 25 12.659 10.285 2.954 1.00 1.00 O ATOM 399 CB THR A 25 14.794 7.996 2.375 1.00 1.00 C ATOM 400 OG1 THR A 25 14.736 7.277 1.154 1.00 1.00 O ATOM 401 CG2 THR A 25 15.791 7.281 3.290 1.00 1.00 C ATOM 0 H THR A 25 13.455 6.081 2.294 1.00 1.00 H new ATOM 0 HA THR A 25 13.430 8.198 4.079 1.00 1.00 H new ATOM 0 HB THR A 25 15.117 9.025 2.218 1.00 1.00 H new ATOM 0 HG1 THR A 25 15.625 7.259 0.742 1.00 1.00 H new ATOM 0 HG21 THR A 25 16.776 7.278 2.823 1.00 1.00 H new ATOM 0 HG22 THR A 25 15.844 7.801 4.247 1.00 1.00 H new ATOM 0 HG23 THR A 25 15.464 6.254 3.453 1.00 1.00 H new ATOM 409 N ASN A 26 11.798 8.937 1.364 1.00 1.00 N ATOM 410 CA ASN A 26 11.051 9.940 0.612 1.00 1.00 C ATOM 411 C ASN A 26 10.324 10.951 1.505 1.00 1.00 C ATOM 412 O ASN A 26 9.246 10.662 2.021 1.00 1.00 O ATOM 413 CB ASN A 26 10.047 9.238 -0.312 1.00 1.00 C ATOM 414 CG ASN A 26 9.177 10.237 -1.072 1.00 1.00 C ATOM 415 OD1 ASN A 26 9.570 11.379 -1.290 1.00 1.00 O ATOM 416 ND2 ASN A 26 7.984 9.821 -1.483 1.00 1.00 N ATOM 0 H ASN A 26 11.680 7.997 0.985 1.00 1.00 H new ATOM 0 HA ASN A 26 11.775 10.510 0.030 1.00 1.00 H new ATOM 0 HB2 ASN A 26 10.585 8.611 -1.023 1.00 1.00 H new ATOM 0 HB3 ASN A 26 9.411 8.578 0.278 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.370 10.456 -1.993 1.00 1.00 H new ATOM 0 HD22 ASN A 26 7.682 8.866 -1.288 1.00 1.00 H new ATOM 423 N THR A 27 10.899 12.150 1.639 1.00 1.00 N ATOM 424 CA THR A 27 10.335 13.322 2.301 1.00 1.00 C ATOM 425 C THR A 27 10.241 13.160 3.824 1.00 1.00 C ATOM 426 O THR A 27 10.828 13.946 4.566 1.00 1.00 O ATOM 427 CB THR A 27 9.046 13.814 1.594 1.00 1.00 C ATOM 428 OG1 THR A 27 9.117 15.213 1.411 1.00 1.00 O ATOM 429 CG2 THR A 27 7.721 13.525 2.311 1.00 1.00 C ATOM 0 H THR A 27 11.829 12.336 1.263 1.00 1.00 H new ATOM 0 HA THR A 27 11.040 14.145 2.186 1.00 1.00 H new ATOM 0 HB THR A 27 9.025 13.246 0.664 1.00 1.00 H new ATOM 0 HG1 THR A 27 8.304 15.526 0.963 1.00 1.00 H new ATOM 0 HG21 THR A 27 6.894 13.917 1.719 1.00 1.00 H new ATOM 0 HG22 THR A 27 7.601 12.449 2.434 1.00 1.00 H new ATOM 0 HG23 THR A 27 7.725 14.004 3.290 1.00 1.00 H new ATOM 437 N GLY A 28 9.533 12.137 4.310 1.00 1.00 N ATOM 438 CA GLY A 28 9.319 11.909 5.728 1.00 1.00 C ATOM 439 C GLY A 28 10.555 11.292 6.372 1.00 1.00 C ATOM 440 O GLY A 28 10.483 10.196 6.924 1.00 1.00 O ATOM 0 H GLY A 28 9.089 11.438 3.715 1.00 1.00 H new ATOM 0 HA2 GLY A 28 9.080 12.852 6.220 1.00 1.00 H new ATOM 0 HA3 GLY A 28 8.463 11.250 5.869 1.00 1.00 H new ATOM 444 N SER A 29 11.694 11.979 6.308 1.00 1.00 N ATOM 445 CA SER A 29 12.922 11.561 6.957 1.00 1.00 C ATOM 446 C SER A 29 12.668 11.477 8.461 1.00 1.00 C ATOM 447 O SER A 29 12.652 10.389 9.041 1.00 1.00 O ATOM 448 CB SER A 29 14.005 12.593 6.616 1.00 1.00 C ATOM 449 OG SER A 29 13.490 13.902 6.811 1.00 1.00 O ATOM 0 H SER A 29 11.785 12.855 5.794 1.00 1.00 H new ATOM 0 HA SER A 29 13.254 10.580 6.616 1.00 1.00 H new ATOM 0 HB2 SER A 29 14.881 12.438 7.246 1.00 1.00 H new ATOM 0 HB3 SER A 29 14.329 12.468 5.583 1.00 1.00 H new ATOM 0 HG SER A 29 14.182 14.561 6.595 1.00 1.00 H new ATOM 455 N GLY A 30 12.445 12.658 9.040 1.00 1.00 N ATOM 456 CA GLY A 30 12.195 12.919 10.446 1.00 1.00 C ATOM 457 C GLY A 30 12.352 14.422 10.669 1.00 1.00 C ATOM 458 O GLY A 30 13.393 14.874 11.137 1.00 1.00 O ATOM 0 H GLY A 30 12.435 13.517 8.491 1.00 1.00 H new ATOM 0 HA2 GLY A 30 11.193 12.593 10.724 1.00 1.00 H new ATOM 0 HA3 GLY A 30 12.896 12.364 11.070 1.00 1.00 H new ATOM 462 N THR A 31 11.346 15.204 10.268 1.00 1.00 N ATOM 463 CA THR A 31 11.402 16.661 10.249 1.00 1.00 C ATOM 464 C THR A 31 9.966 17.188 10.342 1.00 1.00 C ATOM 465 O THR A 31 9.061 16.523 9.833 1.00 1.00 O ATOM 466 CB THR A 31 12.121 17.114 8.961 1.00 1.00 C ATOM 467 OG1 THR A 31 12.202 18.522 8.906 1.00 1.00 O ATOM 468 CG2 THR A 31 11.440 16.619 7.678 1.00 1.00 C ATOM 0 H THR A 31 10.454 14.831 9.942 1.00 1.00 H new ATOM 0 HA THR A 31 11.966 17.061 11.091 1.00 1.00 H new ATOM 0 HB THR A 31 13.115 16.669 9.008 1.00 1.00 H new ATOM 0 HG1 THR A 31 12.662 18.791 8.084 1.00 1.00 H new ATOM 0 HG21 THR A 31 11.997 16.973 6.811 1.00 1.00 H new ATOM 0 HG22 THR A 31 11.418 15.529 7.675 1.00 1.00 H new ATOM 0 HG23 THR A 31 10.421 17.002 7.636 1.00 1.00 H new ATOM 476 N PRO A 32 9.709 18.336 10.995 1.00 1.00 N ATOM 477 CA PRO A 32 8.370 18.897 11.082 1.00 1.00 C ATOM 478 C PRO A 32 7.899 19.317 9.688 1.00 1.00 C ATOM 479 O PRO A 32 7.964 20.488 9.318 1.00 1.00 O ATOM 480 CB PRO A 32 8.478 20.066 12.070 1.00 1.00 C ATOM 481 CG PRO A 32 9.936 20.505 11.936 1.00 1.00 C ATOM 482 CD PRO A 32 10.665 19.183 11.693 1.00 1.00 C ATOM 0 HA PRO A 32 7.624 18.187 11.439 1.00 1.00 H new ATOM 0 HB2 PRO A 32 7.790 20.872 11.816 1.00 1.00 H new ATOM 0 HB3 PRO A 32 8.243 19.755 13.088 1.00 1.00 H new ATOM 0 HG2 PRO A 32 10.075 21.202 11.109 1.00 1.00 H new ATOM 0 HG3 PRO A 32 10.293 21.004 12.837 1.00 1.00 H new ATOM 0 HD2 PRO A 32 11.564 19.334 11.096 1.00 1.00 H new ATOM 0 HD3 PRO A 32 10.979 18.729 12.633 1.00 1.00 H new HETATM 490 N NH2 A 33 7.403 18.355 8.902 1.00 1.00 N TER 493 NH2 A 33