USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 270 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 Set 1.1: A 5 ASN : amide:sc= -4.36! K(o=-3.1!,f=-1.3) USER MOD Set 1.2: A 32 GLN : amide:sc= 1.3 K(o=-3.1,f=-1.3) USER MOD Single : A 1 CYS N :NH3+ 165:sc= 0.451 (180deg=-0.0595) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.309 USER MOD Single : A 6 ASN : amide:sc= 0.492 K(o=0.49,f=-0.27) USER MOD Single : A 7 ASN : amide:sc= -2.51! C(o=-2.5!,f=-6.3!) USER MOD Single : A 8 THR OG1 : rot -47:sc= 0.658 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 21:sc= 1.16 USER MOD Single : A 13 HIS : no HD1:sc= -1.59 X(o=-1.6,f=-1.8) USER MOD Single : A 21 TYR OH : rot -171:sc= 1.22 USER MOD Single : A 22 THR OG1 : rot -63:sc= 0.64 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0585 USER MOD Single : A 34 HIS : no HE2:sc= -1.77! C(o=-1.8!,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.264 -1.421 -2.709 1.00 0.00 N ATOM 2 CA CYS A 1 3.766 -1.853 -4.009 1.00 0.00 C ATOM 3 C CYS A 1 5.122 -1.221 -4.395 1.00 0.00 C ATOM 4 O CYS A 1 5.881 -0.729 -3.562 1.00 0.00 O ATOM 5 CB CYS A 1 2.667 -1.684 -5.090 1.00 0.00 C ATOM 6 SG CYS A 1 1.003 -2.278 -4.631 1.00 0.00 S ATOM 0 H1 CYS A 1 2.258 -1.672 -2.624 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.803 -1.892 -1.955 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.372 -0.390 -2.620 1.00 0.00 H new ATOM 0 HA CYS A 1 3.995 -2.916 -3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.597 -0.627 -5.347 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.985 -2.211 -5.990 1.00 0.00 H new ATOM 12 N THR A 2 5.410 -1.309 -5.698 1.00 0.00 N ATOM 13 CA THR A 2 6.633 -1.017 -6.452 1.00 0.00 C ATOM 14 C THR A 2 7.223 0.387 -6.188 1.00 0.00 C ATOM 15 O THR A 2 7.465 0.803 -5.059 1.00 0.00 O ATOM 16 CB THR A 2 6.297 -1.265 -7.952 1.00 0.00 C ATOM 17 OG1 THR A 2 7.441 -1.106 -8.767 1.00 0.00 O ATOM 18 CG2 THR A 2 5.198 -0.334 -8.514 1.00 0.00 C ATOM 0 H THR A 2 4.685 -1.633 -6.338 1.00 0.00 H new ATOM 0 HA THR A 2 7.434 -1.676 -6.118 1.00 0.00 H new ATOM 0 HB THR A 2 5.928 -2.290 -7.979 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.201 -1.269 -9.703 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.023 -0.570 -9.564 1.00 0.00 H new ATOM 0 HG22 THR A 2 4.276 -0.478 -7.951 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.519 0.704 -8.425 1.00 0.00 H new ATOM 26 N ARG A 3 7.524 1.105 -7.264 1.00 0.00 N ATOM 27 CA ARG A 3 8.105 2.422 -7.358 1.00 0.00 C ATOM 28 C ARG A 3 7.011 3.479 -7.760 1.00 0.00 C ATOM 29 O ARG A 3 7.277 4.304 -8.630 1.00 0.00 O ATOM 30 CB ARG A 3 9.278 2.181 -8.357 1.00 0.00 C ATOM 31 CG ARG A 3 10.508 3.098 -8.288 1.00 0.00 C ATOM 32 CD ARG A 3 10.125 4.461 -8.841 1.00 0.00 C ATOM 33 NE ARG A 3 11.279 5.321 -9.186 1.00 0.00 N ATOM 34 CZ ARG A 3 12.140 5.172 -10.175 1.00 0.00 C ATOM 35 NH1 ARG A 3 12.045 4.139 -10.977 1.00 0.00 N ATOM 36 NH2 ARG A 3 13.073 6.083 -10.355 1.00 0.00 N ATOM 0 H ARG A 3 7.342 0.726 -8.193 1.00 0.00 H new ATOM 0 HA ARG A 3 8.488 2.861 -6.437 1.00 0.00 H new ATOM 0 HB2 ARG A 3 9.622 1.156 -8.221 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.872 2.249 -9.366 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.854 3.191 -7.259 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.330 2.673 -8.864 1.00 0.00 H new ATOM 0 HD2 ARG A 3 9.512 4.320 -9.731 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.507 4.978 -8.107 1.00 0.00 H new ATOM 0 HE ARG A 3 11.428 6.131 -8.584 1.00 0.00 H new ATOM 0 HH11 ARG A 3 11.306 3.451 -10.837 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.710 4.024 -11.741 1.00 0.00 H new ATOM 0 HH21 ARG A 3 13.124 6.891 -9.734 1.00 0.00 H new ATOM 0 HH22 ARG A 3 13.745 5.981 -11.115 1.00 0.00 H new ATOM 50 N PRO A 4 5.780 3.521 -7.167 1.00 0.00 N ATOM 51 CA PRO A 4 4.744 4.522 -7.496 1.00 0.00 C ATOM 52 C PRO A 4 5.061 5.890 -6.859 1.00 0.00 C ATOM 53 O PRO A 4 4.838 6.941 -7.450 1.00 0.00 O ATOM 54 CB PRO A 4 3.429 3.941 -6.966 1.00 0.00 C ATOM 55 CG PRO A 4 3.880 3.213 -5.703 1.00 0.00 C ATOM 56 CD PRO A 4 5.251 2.661 -6.107 1.00 0.00 C ATOM 0 HA PRO A 4 4.691 4.707 -8.569 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.699 4.720 -6.747 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.966 3.263 -7.683 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.950 3.887 -4.850 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.189 2.418 -5.425 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.926 2.649 -5.251 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.162 1.633 -6.457 1.00 0.00 H new ATOM 64 N ASN A 5 5.633 5.867 -5.651 1.00 0.00 N ATOM 65 CA ASN A 5 6.274 6.950 -4.908 1.00 0.00 C ATOM 66 C ASN A 5 7.556 7.384 -5.654 1.00 0.00 C ATOM 67 O ASN A 5 8.619 7.413 -5.056 1.00 0.00 O ATOM 68 CB ASN A 5 6.658 6.322 -3.542 1.00 0.00 C ATOM 69 CG ASN A 5 7.545 5.050 -3.627 1.00 0.00 C ATOM 70 OD1 ASN A 5 7.830 4.402 -2.629 1.00 0.00 O ATOM 71 ND2 ASN A 5 7.990 4.634 -4.812 1.00 0.00 N ATOM 0 H ASN A 5 5.660 4.998 -5.117 1.00 0.00 H new ATOM 0 HA ASN A 5 5.630 7.822 -4.796 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.182 7.072 -2.949 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.743 6.073 -3.004 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.558 3.789 -4.876 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.763 5.161 -5.656 1.00 0.00 H new ATOM 78 N ASN A 6 7.464 7.675 -6.950 1.00 0.00 N ATOM 79 CA ASN A 6 8.547 7.730 -7.945 1.00 0.00 C ATOM 80 C ASN A 6 10.000 8.192 -7.632 1.00 0.00 C ATOM 81 O ASN A 6 10.875 7.901 -8.452 1.00 0.00 O ATOM 82 CB ASN A 6 8.031 8.422 -9.206 1.00 0.00 C ATOM 83 CG ASN A 6 6.708 7.902 -9.782 1.00 0.00 C ATOM 84 OD1 ASN A 6 5.838 8.676 -10.150 1.00 0.00 O ATOM 85 ND2 ASN A 6 6.516 6.597 -9.895 1.00 0.00 N ATOM 0 H ASN A 6 6.562 7.897 -7.370 1.00 0.00 H new ATOM 0 HA ASN A 6 8.757 6.663 -8.023 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.914 9.484 -8.988 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.796 8.337 -9.978 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.644 6.242 -10.288 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.240 5.947 -9.589 1.00 0.00 H new ATOM 92 N ASN A 7 10.332 8.728 -6.455 1.00 0.00 N ATOM 93 CA ASN A 7 11.713 8.967 -6.000 1.00 0.00 C ATOM 94 C ASN A 7 12.015 8.411 -4.577 1.00 0.00 C ATOM 95 O ASN A 7 13.164 8.469 -4.145 1.00 0.00 O ATOM 96 CB ASN A 7 12.041 10.471 -6.153 1.00 0.00 C ATOM 97 CG ASN A 7 11.577 11.295 -4.956 1.00 0.00 C ATOM 98 OD1 ASN A 7 10.594 12.026 -4.972 1.00 0.00 O ATOM 99 ND2 ASN A 7 12.260 11.146 -3.841 1.00 0.00 N ATOM 0 H ASN A 7 9.633 9.017 -5.771 1.00 0.00 H new ATOM 0 HA ASN A 7 12.385 8.394 -6.640 1.00 0.00 H new ATOM 0 HB2 ASN A 7 13.117 10.594 -6.280 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.568 10.852 -7.058 1.00 0.00 H new ATOM 0 HD21 ASN A 7 11.970 11.638 -2.996 1.00 0.00 H new ATOM 0 HD22 ASN A 7 13.079 10.539 -3.822 1.00 0.00 H new ATOM 106 N THR A 8 10.991 7.987 -3.817 1.00 0.00 N ATOM 107 CA THR A 8 10.997 7.603 -2.394 1.00 0.00 C ATOM 108 C THR A 8 11.857 8.550 -1.528 1.00 0.00 C ATOM 109 O THR A 8 12.977 8.232 -1.144 1.00 0.00 O ATOM 110 CB THR A 8 11.268 6.085 -2.204 1.00 0.00 C ATOM 111 OG1 THR A 8 11.907 5.804 -0.975 1.00 0.00 O ATOM 112 CG2 THR A 8 12.042 5.404 -3.338 1.00 0.00 C ATOM 0 H THR A 8 10.057 7.896 -4.217 1.00 0.00 H new ATOM 0 HA THR A 8 9.990 7.746 -2.003 1.00 0.00 H new ATOM 0 HB THR A 8 10.265 5.657 -2.213 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.655 6.424 -0.846 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.176 4.348 -3.104 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.484 5.501 -4.269 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.017 5.878 -3.448 1.00 0.00 H new ATOM 120 N ARG A 9 11.313 9.743 -1.248 1.00 0.00 N ATOM 121 CA ARG A 9 11.984 10.871 -0.582 1.00 0.00 C ATOM 122 C ARG A 9 12.198 10.615 0.928 1.00 0.00 C ATOM 123 O ARG A 9 13.259 10.136 1.320 1.00 0.00 O ATOM 124 CB ARG A 9 11.273 12.222 -0.907 1.00 0.00 C ATOM 125 CG ARG A 9 9.817 12.123 -1.420 1.00 0.00 C ATOM 126 CD ARG A 9 9.247 13.484 -1.833 1.00 0.00 C ATOM 127 NE ARG A 9 9.813 13.932 -3.126 1.00 0.00 N ATOM 128 CZ ARG A 9 9.896 15.155 -3.617 1.00 0.00 C ATOM 129 NH1 ARG A 9 9.428 16.177 -2.940 1.00 0.00 N ATOM 130 NH2 ARG A 9 10.444 15.327 -4.801 1.00 0.00 N ATOM 0 H ARG A 9 10.346 9.959 -1.491 1.00 0.00 H new ATOM 0 HA ARG A 9 12.990 10.957 -0.993 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.278 12.837 -0.007 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.865 12.749 -1.656 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.781 11.444 -2.272 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.189 11.691 -0.641 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.162 13.418 -1.912 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.466 14.222 -1.062 1.00 0.00 H new ATOM 0 HE ARG A 9 10.191 13.194 -3.720 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.996 16.030 -2.028 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.496 17.119 -3.326 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.795 14.524 -5.322 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.517 16.264 -5.198 1.00 0.00 H new ATOM 144 N LYS A 10 11.218 10.980 1.768 1.00 0.00 N ATOM 145 CA LYS A 10 11.151 10.832 3.232 1.00 0.00 C ATOM 146 C LYS A 10 12.469 10.967 4.044 1.00 0.00 C ATOM 147 O LYS A 10 12.587 10.418 5.137 1.00 0.00 O ATOM 148 CB LYS A 10 10.370 9.526 3.548 1.00 0.00 C ATOM 149 CG LYS A 10 9.041 9.753 4.290 1.00 0.00 C ATOM 150 CD LYS A 10 9.280 10.468 5.632 1.00 0.00 C ATOM 151 CE LYS A 10 8.174 10.214 6.671 1.00 0.00 C ATOM 152 NZ LYS A 10 6.861 10.737 6.232 1.00 0.00 N ATOM 0 H LYS A 10 10.375 11.427 1.408 1.00 0.00 H new ATOM 0 HA LYS A 10 10.623 11.714 3.594 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.167 9.001 2.614 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.003 8.873 4.149 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.370 10.348 3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.549 8.796 4.465 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.235 10.141 6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.360 11.540 5.454 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.092 9.143 6.857 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.452 10.682 7.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.148 10.543 6.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.930 11.763 6.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.582 10.273 5.344 1.00 0.00 H new ATOM 166 N SER A 11 13.395 11.808 3.569 1.00 0.00 N ATOM 167 CA SER A 11 14.757 12.019 4.096 1.00 0.00 C ATOM 168 C SER A 11 15.467 13.128 3.296 1.00 0.00 C ATOM 169 O SER A 11 16.513 12.917 2.685 1.00 0.00 O ATOM 170 CB SER A 11 15.571 10.702 4.082 1.00 0.00 C ATOM 171 OG SER A 11 15.183 9.817 5.114 1.00 0.00 O ATOM 0 H SER A 11 13.207 12.397 2.758 1.00 0.00 H new ATOM 0 HA SER A 11 14.682 12.340 5.135 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.443 10.210 3.118 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.631 10.932 4.184 1.00 0.00 H new ATOM 0 HG SER A 11 14.284 10.052 5.426 1.00 0.00 H new ATOM 177 N ILE A 12 14.875 14.330 3.304 1.00 0.00 N ATOM 178 CA ILE A 12 15.265 15.507 2.508 1.00 0.00 C ATOM 179 C ILE A 12 16.781 15.766 2.457 1.00 0.00 C ATOM 180 O ILE A 12 17.402 15.785 1.398 1.00 0.00 O ATOM 181 CB ILE A 12 14.439 16.725 2.957 1.00 0.00 C ATOM 182 CG1 ILE A 12 12.935 16.524 2.650 1.00 0.00 C ATOM 183 CG2 ILE A 12 14.947 18.032 2.325 1.00 0.00 C ATOM 184 CD1 ILE A 12 12.029 17.574 3.308 1.00 0.00 C ATOM 0 H ILE A 12 14.067 14.520 3.897 1.00 0.00 H new ATOM 0 HA ILE A 12 15.025 15.297 1.466 1.00 0.00 H new ATOM 0 HB ILE A 12 14.564 16.811 4.036 1.00 0.00 H new ATOM 0 HG12 ILE A 12 12.786 16.552 1.571 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.633 15.533 2.987 1.00 0.00 H new ATOM 0 HG21 ILE A 12 14.335 18.865 2.670 1.00 0.00 H new ATOM 0 HG22 ILE A 12 15.984 18.198 2.617 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.883 17.960 1.239 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.990 17.371 3.050 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.149 17.531 4.391 1.00 0.00 H new ATOM 0 HD13 ILE A 12 12.304 18.567 2.952 1.00 0.00 H new ATOM 196 N HIS A 13 17.349 15.953 3.640 1.00 0.00 N ATOM 197 CA HIS A 13 18.750 16.178 3.964 1.00 0.00 C ATOM 198 C HIS A 13 19.747 15.257 3.253 1.00 0.00 C ATOM 199 O HIS A 13 20.648 15.678 2.532 1.00 0.00 O ATOM 200 CB HIS A 13 18.839 16.139 5.494 1.00 0.00 C ATOM 201 CG HIS A 13 18.411 14.909 6.268 1.00 0.00 C ATOM 202 ND1 HIS A 13 19.180 14.387 7.299 1.00 0.00 N ATOM 203 CD2 HIS A 13 17.210 14.239 6.351 1.00 0.00 C ATOM 204 CE1 HIS A 13 18.424 13.492 7.956 1.00 0.00 C ATOM 205 NE2 HIS A 13 17.211 13.355 7.422 1.00 0.00 N ATOM 0 H HIS A 13 16.778 15.950 4.486 1.00 0.00 H new ATOM 0 HA HIS A 13 19.065 17.147 3.578 1.00 0.00 H new ATOM 0 HB2 HIS A 13 19.877 16.338 5.759 1.00 0.00 H new ATOM 0 HB3 HIS A 13 18.249 16.975 5.870 1.00 0.00 H new ATOM 0 HD2 HIS A 13 16.380 14.382 5.675 1.00 0.00 H new ATOM 0 HE1 HIS A 13 18.762 12.943 8.823 1.00 0.00 H new ATOM 0 HE2 HIS A 13 16.456 12.742 7.729 1.00 0.00 H new ATOM 214 N ILE A 14 19.527 13.974 3.475 1.00 0.00 N ATOM 215 CA ILE A 14 20.199 12.835 2.835 1.00 0.00 C ATOM 216 C ILE A 14 19.956 12.748 1.312 1.00 0.00 C ATOM 217 O ILE A 14 20.895 12.522 0.543 1.00 0.00 O ATOM 218 CB ILE A 14 19.706 11.581 3.565 1.00 0.00 C ATOM 219 CG1 ILE A 14 20.274 11.557 4.999 1.00 0.00 C ATOM 220 CG2 ILE A 14 19.999 10.272 2.827 1.00 0.00 C ATOM 221 CD1 ILE A 14 19.210 11.053 5.966 1.00 0.00 C ATOM 0 H ILE A 14 18.828 13.669 4.152 1.00 0.00 H new ATOM 0 HA ILE A 14 21.280 12.950 2.920 1.00 0.00 H new ATOM 0 HB ILE A 14 18.618 11.645 3.601 1.00 0.00 H new ATOM 0 HG12 ILE A 14 21.152 10.913 5.042 1.00 0.00 H new ATOM 0 HG13 ILE A 14 20.598 12.557 5.289 1.00 0.00 H new ATOM 0 HG21 ILE A 14 19.619 9.433 3.409 1.00 0.00 H new ATOM 0 HG22 ILE A 14 19.512 10.287 1.852 1.00 0.00 H new ATOM 0 HG23 ILE A 14 21.075 10.163 2.694 1.00 0.00 H new ATOM 0 HD11 ILE A 14 19.616 11.038 6.978 1.00 0.00 H new ATOM 0 HD12 ILE A 14 18.345 11.715 5.932 1.00 0.00 H new ATOM 0 HD13 ILE A 14 18.907 10.045 5.681 1.00 0.00 H new ATOM 233 N GLY A 15 18.693 12.920 0.887 1.00 0.00 N ATOM 234 CA GLY A 15 18.199 13.025 -0.494 1.00 0.00 C ATOM 235 C GLY A 15 19.267 13.110 -1.602 1.00 0.00 C ATOM 236 O GLY A 15 19.399 12.168 -2.395 1.00 0.00 O ATOM 0 H GLY A 15 17.928 12.995 1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.566 12.161 -0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 15 17.565 13.909 -0.563 1.00 0.00 H new ATOM 240 N PRO A 16 20.050 14.210 -1.660 1.00 0.00 N ATOM 241 CA PRO A 16 21.161 14.415 -2.591 1.00 0.00 C ATOM 242 C PRO A 16 22.050 13.210 -2.889 1.00 0.00 C ATOM 243 O PRO A 16 22.265 12.855 -4.050 1.00 0.00 O ATOM 244 CB PRO A 16 21.969 15.612 -2.056 1.00 0.00 C ATOM 245 CG PRO A 16 21.366 15.909 -0.683 1.00 0.00 C ATOM 246 CD PRO A 16 19.940 15.386 -0.807 1.00 0.00 C ATOM 0 HA PRO A 16 20.727 14.604 -3.573 1.00 0.00 H new ATOM 0 HB2 PRO A 16 23.029 15.370 -1.978 1.00 0.00 H new ATOM 0 HB3 PRO A 16 21.886 16.473 -2.719 1.00 0.00 H new ATOM 0 HG2 PRO A 16 21.912 15.404 0.114 1.00 0.00 H new ATOM 0 HG3 PRO A 16 21.385 16.975 -0.457 1.00 0.00 H new ATOM 0 HD2 PRO A 16 19.526 15.130 0.168 1.00 0.00 H new ATOM 0 HD3 PRO A 16 19.281 16.134 -1.247 1.00 0.00 H new ATOM 254 N GLY A 17 22.530 12.565 -1.836 1.00 0.00 N ATOM 255 CA GLY A 17 23.416 11.405 -1.923 1.00 0.00 C ATOM 256 C GLY A 17 22.723 10.133 -2.434 1.00 0.00 C ATOM 257 O GLY A 17 23.320 9.327 -3.144 1.00 0.00 O ATOM 0 H GLY A 17 22.313 12.836 -0.877 1.00 0.00 H new ATOM 0 HA2 GLY A 17 24.249 11.644 -2.584 1.00 0.00 H new ATOM 0 HA3 GLY A 17 23.838 11.207 -0.938 1.00 0.00 H new ATOM 261 N ARG A 18 21.484 9.900 -1.985 1.00 0.00 N ATOM 262 CA ARG A 18 20.606 8.780 -2.346 1.00 0.00 C ATOM 263 C ARG A 18 20.981 7.525 -1.535 1.00 0.00 C ATOM 264 O ARG A 18 20.240 6.995 -0.710 1.00 0.00 O ATOM 265 CB ARG A 18 20.575 8.518 -3.872 1.00 0.00 C ATOM 266 CG ARG A 18 19.159 8.158 -4.357 1.00 0.00 C ATOM 267 CD ARG A 18 18.279 9.400 -4.575 1.00 0.00 C ATOM 268 NE ARG A 18 18.667 10.114 -5.810 1.00 0.00 N ATOM 269 CZ ARG A 18 19.541 11.089 -5.973 1.00 0.00 C ATOM 270 NH1 ARG A 18 20.024 11.750 -4.953 1.00 0.00 N ATOM 271 NH2 ARG A 18 19.938 11.387 -7.189 1.00 0.00 N ATOM 0 H ARG A 18 21.039 10.529 -1.317 1.00 0.00 H new ATOM 0 HA ARG A 18 19.585 9.055 -2.081 1.00 0.00 H new ATOM 0 HB2 ARG A 18 20.927 9.404 -4.401 1.00 0.00 H new ATOM 0 HB3 ARG A 18 21.261 7.707 -4.116 1.00 0.00 H new ATOM 0 HG2 ARG A 18 19.229 7.598 -5.289 1.00 0.00 H new ATOM 0 HG3 ARG A 18 18.684 7.503 -3.627 1.00 0.00 H new ATOM 0 HD2 ARG A 18 17.232 9.102 -4.636 1.00 0.00 H new ATOM 0 HD3 ARG A 18 18.370 10.069 -3.720 1.00 0.00 H new ATOM 0 HE ARG A 18 18.190 9.809 -6.659 1.00 0.00 H new ATOM 0 HH11 ARG A 18 19.726 11.516 -4.006 1.00 0.00 H new ATOM 0 HH12 ARG A 18 20.699 12.500 -5.104 1.00 0.00 H new ATOM 0 HH21 ARG A 18 19.571 10.868 -7.987 1.00 0.00 H new ATOM 0 HH22 ARG A 18 20.613 12.137 -7.336 1.00 0.00 H new ATOM 285 N ALA A 19 22.221 7.090 -1.745 1.00 0.00 N ATOM 286 CA ALA A 19 22.800 5.816 -1.297 1.00 0.00 C ATOM 287 C ALA A 19 23.170 5.765 0.203 1.00 0.00 C ATOM 288 O ALA A 19 24.045 5.013 0.625 1.00 0.00 O ATOM 289 CB ALA A 19 23.970 5.464 -2.221 1.00 0.00 C ATOM 0 H ALA A 19 22.896 7.651 -2.266 1.00 0.00 H new ATOM 0 HA ALA A 19 22.028 5.050 -1.376 1.00 0.00 H new ATOM 0 HB1 ALA A 19 24.413 4.520 -1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 19 23.609 5.369 -3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 19 24.722 6.252 -2.173 1.00 0.00 H new ATOM 295 N PHE A 20 22.459 6.554 1.011 1.00 0.00 N ATOM 296 CA PHE A 20 22.433 6.544 2.465 1.00 0.00 C ATOM 297 C PHE A 20 21.063 7.016 3.004 1.00 0.00 C ATOM 298 O PHE A 20 20.965 7.412 4.162 1.00 0.00 O ATOM 299 CB PHE A 20 23.655 7.270 3.041 1.00 0.00 C ATOM 300 CG PHE A 20 23.839 8.720 2.635 1.00 0.00 C ATOM 301 CD1 PHE A 20 24.621 9.032 1.501 1.00 0.00 C ATOM 302 CD2 PHE A 20 23.439 9.744 3.520 1.00 0.00 C ATOM 303 CE1 PHE A 20 24.988 10.367 1.247 1.00 0.00 C ATOM 304 CE2 PHE A 20 23.752 11.087 3.232 1.00 0.00 C ATOM 305 CZ PHE A 20 24.518 11.396 2.089 1.00 0.00 C ATOM 0 H PHE A 20 21.840 7.270 0.631 1.00 0.00 H new ATOM 0 HA PHE A 20 22.526 5.519 2.825 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.596 7.226 4.128 1.00 0.00 H new ATOM 0 HB3 PHE A 20 24.548 6.718 2.748 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.937 8.247 0.830 1.00 0.00 H new ATOM 0 HD2 PHE A 20 22.893 9.498 4.419 1.00 0.00 H new ATOM 0 HE1 PHE A 20 25.628 10.603 0.409 1.00 0.00 H new ATOM 0 HE2 PHE A 20 23.407 11.876 3.883 1.00 0.00 H new ATOM 0 HZ PHE A 20 24.746 12.426 1.857 1.00 0.00 H new ATOM 315 N TYR A 21 19.996 6.860 2.192 1.00 0.00 N ATOM 316 CA TYR A 21 18.542 7.000 2.437 1.00 0.00 C ATOM 317 C TYR A 21 17.943 6.584 3.788 1.00 0.00 C ATOM 318 O TYR A 21 16.743 6.757 3.989 1.00 0.00 O ATOM 319 CB TYR A 21 17.824 6.175 1.339 1.00 0.00 C ATOM 320 CG TYR A 21 17.245 6.960 0.192 1.00 0.00 C ATOM 321 CD1 TYR A 21 17.698 8.269 -0.110 1.00 0.00 C ATOM 322 CD2 TYR A 21 16.224 6.386 -0.601 1.00 0.00 C ATOM 323 CE1 TYR A 21 17.054 9.034 -1.098 1.00 0.00 C ATOM 324 CE2 TYR A 21 15.632 7.131 -1.638 1.00 0.00 C ATOM 325 CZ TYR A 21 16.002 8.474 -1.833 1.00 0.00 C ATOM 326 OH TYR A 21 15.343 9.239 -2.743 1.00 0.00 O ATOM 0 H TYR A 21 20.155 6.598 1.219 1.00 0.00 H new ATOM 0 HA TYR A 21 18.388 8.079 2.430 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.532 5.451 0.936 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.019 5.608 1.807 1.00 0.00 H new ATOM 0 HD1 TYR A 21 18.543 8.681 0.422 1.00 0.00 H new ATOM 0 HD2 TYR A 21 15.898 5.374 -0.410 1.00 0.00 H new ATOM 0 HE1 TYR A 21 17.369 10.049 -1.289 1.00 0.00 H new ATOM 0 HE2 TYR A 21 14.896 6.673 -2.282 1.00 0.00 H new ATOM 0 HH TYR A 21 14.554 8.756 -3.066 1.00 0.00 H new ATOM 336 N THR A 22 18.740 6.008 4.680 1.00 0.00 N ATOM 337 CA THR A 22 18.316 5.348 5.912 1.00 0.00 C ATOM 338 C THR A 22 17.711 3.974 5.600 1.00 0.00 C ATOM 339 O THR A 22 16.734 3.851 4.864 1.00 0.00 O ATOM 340 CB THR A 22 17.400 6.206 6.815 1.00 0.00 C ATOM 341 OG1 THR A 22 16.039 6.088 6.482 1.00 0.00 O ATOM 342 CG2 THR A 22 17.746 7.702 6.834 1.00 0.00 C ATOM 0 H THR A 22 19.753 5.987 4.558 1.00 0.00 H new ATOM 0 HA THR A 22 19.216 5.205 6.510 1.00 0.00 H new ATOM 0 HB THR A 22 17.584 5.794 7.807 1.00 0.00 H new ATOM 0 HG1 THR A 22 15.894 6.425 5.573 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.054 8.227 7.492 1.00 0.00 H new ATOM 0 HG22 THR A 22 18.765 7.835 7.198 1.00 0.00 H new ATOM 0 HG23 THR A 22 17.666 8.107 5.825 1.00 0.00 H new ATOM 350 N THR A 23 18.266 2.928 6.217 1.00 0.00 N ATOM 351 CA THR A 23 17.945 1.508 5.988 1.00 0.00 C ATOM 352 C THR A 23 16.438 1.285 6.082 1.00 0.00 C ATOM 353 O THR A 23 15.805 0.875 5.113 1.00 0.00 O ATOM 354 CB THR A 23 18.652 0.630 7.031 1.00 0.00 C ATOM 355 OG1 THR A 23 18.552 1.202 8.322 1.00 0.00 O ATOM 356 CG2 THR A 23 20.123 0.462 6.635 1.00 0.00 C ATOM 0 H THR A 23 18.989 3.049 6.927 1.00 0.00 H new ATOM 0 HA THR A 23 18.289 1.234 4.991 1.00 0.00 H new ATOM 0 HB THR A 23 18.169 -0.347 7.060 1.00 0.00 H new ATOM 0 HG1 THR A 23 19.007 0.626 8.971 1.00 0.00 H new ATOM 0 HG21 THR A 23 20.629 -0.161 7.372 1.00 0.00 H new ATOM 0 HG22 THR A 23 20.184 -0.013 5.656 1.00 0.00 H new ATOM 0 HG23 THR A 23 20.603 1.440 6.595 1.00 0.00 H new ATOM 364 N GLY A 24 15.859 1.636 7.227 1.00 0.00 N ATOM 365 CA GLY A 24 14.410 1.742 7.427 1.00 0.00 C ATOM 366 C GLY A 24 13.618 2.244 6.193 1.00 0.00 C ATOM 367 O GLY A 24 12.568 1.686 5.882 1.00 0.00 O ATOM 0 H GLY A 24 16.395 1.861 8.065 1.00 0.00 H new ATOM 0 HA2 GLY A 24 14.025 0.764 7.715 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.221 2.417 8.262 1.00 0.00 H new ATOM 371 N GLU A 25 14.121 3.248 5.449 1.00 0.00 N ATOM 372 CA GLU A 25 13.458 3.773 4.242 1.00 0.00 C ATOM 373 C GLU A 25 13.599 2.839 3.037 1.00 0.00 C ATOM 374 O GLU A 25 12.618 2.350 2.489 1.00 0.00 O ATOM 375 CB GLU A 25 14.044 5.142 3.877 1.00 0.00 C ATOM 376 CG GLU A 25 13.077 5.956 3.003 1.00 0.00 C ATOM 377 CD GLU A 25 13.606 7.354 2.703 1.00 0.00 C ATOM 378 OE1 GLU A 25 13.510 8.233 3.550 1.00 0.00 O ATOM 379 OE2 GLU A 25 14.119 7.561 1.469 1.00 0.00 O ATOM 0 H GLU A 25 14.999 3.718 5.669 1.00 0.00 H new ATOM 0 HA GLU A 25 12.397 3.857 4.479 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.267 5.697 4.788 1.00 0.00 H new ATOM 0 HB3 GLU A 25 14.987 5.005 3.347 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.904 5.426 2.066 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.114 6.035 3.507 1.00 0.00 H new ATOM 387 N ILE A 26 14.848 2.607 2.626 1.00 0.00 N ATOM 388 CA ILE A 26 15.257 1.789 1.482 1.00 0.00 C ATOM 389 C ILE A 26 14.655 0.366 1.583 1.00 0.00 C ATOM 390 O ILE A 26 14.024 -0.147 0.657 1.00 0.00 O ATOM 391 CB ILE A 26 16.816 1.774 1.346 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.589 2.455 2.490 1.00 0.00 C ATOM 393 CG2 ILE A 26 17.262 2.438 0.042 1.00 0.00 C ATOM 394 CD1 ILE A 26 19.115 2.327 2.496 1.00 0.00 C ATOM 0 H ILE A 26 15.649 3.010 3.113 1.00 0.00 H new ATOM 0 HA ILE A 26 14.862 2.234 0.569 1.00 0.00 H new ATOM 0 HB ILE A 26 17.059 0.712 1.373 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.342 3.517 2.476 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.216 2.054 3.432 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.350 2.413 -0.026 1.00 0.00 H new ATOM 0 HG22 ILE A 26 16.833 1.902 -0.805 1.00 0.00 H new ATOM 0 HG23 ILE A 26 16.921 3.473 0.026 1.00 0.00 H new ATOM 0 HD11 ILE A 26 19.521 2.856 3.358 1.00 0.00 H new ATOM 0 HD12 ILE A 26 19.392 1.274 2.552 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.520 2.760 1.581 1.00 0.00 H new ATOM 406 N ILE A 27 14.798 -0.242 2.765 1.00 0.00 N ATOM 407 CA ILE A 27 14.240 -1.542 3.139 1.00 0.00 C ATOM 408 C ILE A 27 12.711 -1.432 3.306 1.00 0.00 C ATOM 409 O ILE A 27 11.993 -2.298 2.815 1.00 0.00 O ATOM 410 CB ILE A 27 14.967 -2.137 4.370 1.00 0.00 C ATOM 411 CG1 ILE A 27 16.402 -2.621 4.042 1.00 0.00 C ATOM 412 CG2 ILE A 27 14.200 -3.343 4.947 1.00 0.00 C ATOM 413 CD1 ILE A 27 17.323 -1.614 3.336 1.00 0.00 C ATOM 0 H ILE A 27 15.333 0.182 3.523 1.00 0.00 H new ATOM 0 HA ILE A 27 14.415 -2.257 2.335 1.00 0.00 H new ATOM 0 HB ILE A 27 15.014 -1.323 5.094 1.00 0.00 H new ATOM 0 HG12 ILE A 27 16.880 -2.925 4.973 1.00 0.00 H new ATOM 0 HG13 ILE A 27 16.327 -3.511 3.417 1.00 0.00 H new ATOM 0 HG21 ILE A 27 14.737 -3.737 5.810 1.00 0.00 H new ATOM 0 HG22 ILE A 27 13.203 -3.027 5.254 1.00 0.00 H new ATOM 0 HG23 ILE A 27 14.117 -4.119 4.186 1.00 0.00 H new ATOM 0 HD11 ILE A 27 18.297 -2.072 3.162 1.00 0.00 H new ATOM 0 HD12 ILE A 27 16.882 -1.325 2.382 1.00 0.00 H new ATOM 0 HD13 ILE A 27 17.444 -0.730 3.963 1.00 0.00 H new ATOM 425 N GLY A 28 12.186 -0.363 3.930 1.00 0.00 N ATOM 426 CA GLY A 28 10.748 -0.057 3.932 1.00 0.00 C ATOM 427 C GLY A 28 10.127 -0.110 2.523 1.00 0.00 C ATOM 428 O GLY A 28 9.110 -0.765 2.306 1.00 0.00 O ATOM 0 H GLY A 28 12.749 0.313 4.447 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.231 -0.765 4.579 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.592 0.935 4.356 1.00 0.00 H new ATOM 432 N ASP A 29 10.781 0.528 1.544 1.00 0.00 N ATOM 433 CA ASP A 29 10.452 0.463 0.123 1.00 0.00 C ATOM 434 C ASP A 29 10.498 -0.958 -0.437 1.00 0.00 C ATOM 435 O ASP A 29 9.565 -1.411 -1.098 1.00 0.00 O ATOM 436 CB ASP A 29 11.340 1.422 -0.691 1.00 0.00 C ATOM 437 CG ASP A 29 10.507 2.353 -1.573 1.00 0.00 C ATOM 438 OD1 ASP A 29 10.634 2.337 -2.792 1.00 0.00 O ATOM 439 OD2 ASP A 29 9.623 3.153 -0.931 1.00 0.00 O ATOM 0 H ASP A 29 11.585 1.126 1.733 1.00 0.00 H new ATOM 0 HA ASP A 29 9.417 0.790 0.026 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.952 2.015 -0.012 1.00 0.00 H new ATOM 0 HB3 ASP A 29 12.023 0.845 -1.314 1.00 0.00 H new ATOM 445 N ILE A 30 11.573 -1.690 -0.145 1.00 0.00 N ATOM 446 CA ILE A 30 11.594 -3.118 -0.445 1.00 0.00 C ATOM 447 C ILE A 30 10.358 -3.854 0.141 1.00 0.00 C ATOM 448 O ILE A 30 9.691 -4.571 -0.599 1.00 0.00 O ATOM 449 CB ILE A 30 12.950 -3.707 -0.037 1.00 0.00 C ATOM 450 CG1 ILE A 30 14.042 -3.241 -1.025 1.00 0.00 C ATOM 451 CG2 ILE A 30 12.910 -5.240 0.036 1.00 0.00 C ATOM 452 CD1 ILE A 30 15.431 -3.786 -0.682 1.00 0.00 C ATOM 0 H ILE A 30 12.422 -1.327 0.289 1.00 0.00 H new ATOM 0 HA ILE A 30 11.500 -3.271 -1.520 1.00 0.00 H new ATOM 0 HB ILE A 30 13.187 -3.343 0.963 1.00 0.00 H new ATOM 0 HG12 ILE A 30 13.772 -3.558 -2.032 1.00 0.00 H new ATOM 0 HG13 ILE A 30 14.077 -2.152 -1.032 1.00 0.00 H new ATOM 0 HG21 ILE A 30 13.890 -5.616 0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 30 12.168 -5.550 0.772 1.00 0.00 H new ATOM 0 HG23 ILE A 30 12.643 -5.644 -0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.155 -3.424 -1.412 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.719 -3.447 0.313 1.00 0.00 H new ATOM 0 HD13 ILE A 30 15.410 -4.876 -0.703 1.00 0.00 H new ATOM 464 N ARG A 31 9.998 -3.648 1.424 1.00 0.00 N ATOM 465 CA ARG A 31 8.774 -4.184 2.035 1.00 0.00 C ATOM 466 C ARG A 31 7.507 -3.793 1.248 1.00 0.00 C ATOM 467 O ARG A 31 6.682 -4.648 0.929 1.00 0.00 O ATOM 468 CB ARG A 31 8.647 -3.819 3.533 1.00 0.00 C ATOM 469 CG ARG A 31 9.860 -4.058 4.460 1.00 0.00 C ATOM 470 CD ARG A 31 10.762 -5.245 4.104 1.00 0.00 C ATOM 471 NE ARG A 31 9.960 -6.469 3.954 1.00 0.00 N ATOM 472 CZ ARG A 31 10.063 -7.415 3.042 1.00 0.00 C ATOM 473 NH1 ARG A 31 11.097 -7.467 2.246 1.00 0.00 N ATOM 474 NH2 ARG A 31 9.097 -8.290 2.897 1.00 0.00 N ATOM 0 H ARG A 31 10.561 -3.096 2.071 1.00 0.00 H new ATOM 0 HA ARG A 31 8.864 -5.269 1.982 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.387 -2.762 3.595 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.805 -4.379 3.939 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.470 -3.154 4.466 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.492 -4.201 5.476 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.298 -5.038 3.178 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.512 -5.387 4.882 1.00 0.00 H new ATOM 0 HE ARG A 31 9.226 -6.604 4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.838 -6.770 2.326 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.164 -8.205 1.545 1.00 0.00 H new ATOM 0 HH21 ARG A 31 8.268 -8.238 3.489 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.174 -9.023 2.192 1.00 0.00 H new ATOM 488 N GLN A 32 7.384 -2.506 0.903 1.00 0.00 N ATOM 489 CA GLN A 32 6.395 -1.966 -0.033 1.00 0.00 C ATOM 490 C GLN A 32 6.298 -2.841 -1.310 1.00 0.00 C ATOM 491 O GLN A 32 5.224 -3.307 -1.689 1.00 0.00 O ATOM 492 CB GLN A 32 6.755 -0.500 -0.336 1.00 0.00 C ATOM 493 CG GLN A 32 5.529 0.394 -0.567 1.00 0.00 C ATOM 494 CD GLN A 32 5.957 1.745 -1.115 1.00 0.00 C ATOM 495 OE1 GLN A 32 5.880 2.769 -0.451 1.00 0.00 O ATOM 496 NE2 GLN A 32 6.466 1.766 -2.331 1.00 0.00 N ATOM 0 H GLN A 32 7.996 -1.785 1.284 1.00 0.00 H new ATOM 0 HA GLN A 32 5.401 -1.989 0.414 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.337 -0.098 0.493 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.392 -0.465 -1.220 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.845 -0.089 -1.265 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.987 0.529 0.369 1.00 0.00 H new ATOM 0 HE21 GLN A 32 6.524 0.905 -2.874 1.00 0.00 H new ATOM 0 HE22 GLN A 32 6.801 2.644 -2.728 1.00 0.00 H new ATOM 505 N ALA A 33 7.445 -3.124 -1.941 1.00 0.00 N ATOM 506 CA ALA A 33 7.560 -3.740 -3.264 1.00 0.00 C ATOM 507 C ALA A 33 7.479 -5.280 -3.358 1.00 0.00 C ATOM 508 O ALA A 33 8.085 -5.869 -4.253 1.00 0.00 O ATOM 509 CB ALA A 33 8.805 -3.162 -3.948 1.00 0.00 C ATOM 0 H ALA A 33 8.354 -2.921 -1.524 1.00 0.00 H new ATOM 0 HA ALA A 33 6.647 -3.473 -3.796 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.915 -3.605 -4.938 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.699 -2.081 -4.044 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.687 -3.388 -3.349 1.00 0.00 H new ATOM 515 N HIS A 34 6.668 -5.935 -2.514 1.00 0.00 N ATOM 516 CA HIS A 34 6.283 -7.351 -2.648 1.00 0.00 C ATOM 517 C HIS A 34 4.793 -7.563 -3.023 1.00 0.00 C ATOM 518 O HIS A 34 4.261 -8.670 -2.945 1.00 0.00 O ATOM 519 CB HIS A 34 6.716 -8.168 -1.425 1.00 0.00 C ATOM 520 CG HIS A 34 8.194 -8.084 -1.139 1.00 0.00 C ATOM 521 ND1 HIS A 34 9.174 -8.740 -1.872 1.00 0.00 N ATOM 522 CD2 HIS A 34 8.879 -7.323 -0.237 1.00 0.00 C ATOM 523 CE1 HIS A 34 10.365 -8.407 -1.337 1.00 0.00 C ATOM 524 NE2 HIS A 34 10.245 -7.605 -0.276 1.00 0.00 N ATOM 0 H HIS A 34 6.251 -5.485 -1.699 1.00 0.00 H new ATOM 0 HA HIS A 34 6.835 -7.737 -3.505 1.00 0.00 H new ATOM 0 HB2 HIS A 34 6.165 -7.820 -0.552 1.00 0.00 H new ATOM 0 HB3 HIS A 34 6.443 -9.212 -1.580 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.021 -9.359 -2.668 1.00 0.00 H new ATOM 0 HD2 HIS A 34 8.424 -6.598 0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 34 11.313 -8.751 -1.724 1.00 0.00 H new ATOM 533 N CYS A 35 4.126 -6.507 -3.496 1.00 0.00 N ATOM 534 CA CYS A 35 2.762 -6.443 -4.030 1.00 0.00 C ATOM 535 C CYS A 35 2.540 -7.379 -5.244 1.00 0.00 C ATOM 536 O CYS A 35 2.411 -6.909 -6.372 1.00 0.00 O ATOM 537 CB CYS A 35 2.533 -4.954 -4.334 1.00 0.00 C ATOM 538 SG CYS A 35 1.016 -4.360 -5.119 1.00 0.00 S ATOM 539 OXT CYS A 35 2.501 -8.715 -4.979 1.00 0.00 O ATOM 0 H CYS A 35 4.569 -5.588 -3.517 1.00 0.00 H new ATOM 0 HA CYS A 35 2.025 -6.814 -3.317 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.627 -4.422 -3.387 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.361 -4.631 -4.965 1.00 0.00 H new TER 544 CYS A 35