USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 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 10 LYS NZ :NH3+ -150:sc= 3.41 (180deg=0.954) USER MOD Set 1.2: A 11 SER OG : rot 36:sc= 1.58 USER MOD Set 1.3: A 22 THR OG1 : rot -44:sc= 2 USER MOD Single : A 1 CYS N :NH3+ 142:sc= 0.574 (180deg=-0.0904) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.433 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.292 F(o=-1.7!,f=-0.29) USER MOD Single : A 6 ASN : amide:sc= -2.59 K(o=-2.6,f=-5.7!) USER MOD Single : A 7 ASN : amide:sc= 1.03 K(o=1,f=-4.2!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0581 USER MOD Single : A 13 HIS :FLIP no HD1:sc= 0.02 F(o=-1.1,f=0.02) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0289 USER MOD Single : A 32 GLN : amide:sc= 0.674 K(o=0.67,f=-0.32) USER MOD Single : A 34 HIS : no HD1:sc= -0.0724 X(o=-0.072,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.674 -7.027 -4.170 1.00 0.00 N ATOM 2 CA CYS A 1 4.864 -5.576 -4.166 1.00 0.00 C ATOM 3 C CYS A 1 4.663 -4.968 -2.759 1.00 0.00 C ATOM 4 O CYS A 1 4.617 -5.638 -1.727 1.00 0.00 O ATOM 5 CB CYS A 1 3.883 -4.886 -5.158 1.00 0.00 C ATOM 6 SG CYS A 1 3.371 -5.790 -6.654 1.00 0.00 S ATOM 0 H1 CYS A 1 4.191 -7.311 -5.046 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.599 -7.498 -4.116 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.096 -7.304 -3.351 1.00 0.00 H new ATOM 0 HA CYS A 1 5.893 -5.397 -4.478 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.981 -4.627 -4.604 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.341 -3.950 -5.478 1.00 0.00 H new ATOM 12 N THR A 2 4.503 -3.644 -2.746 1.00 0.00 N ATOM 13 CA THR A 2 4.048 -2.842 -1.617 1.00 0.00 C ATOM 14 C THR A 2 3.401 -1.550 -2.121 1.00 0.00 C ATOM 15 O THR A 2 3.037 -1.398 -3.287 1.00 0.00 O ATOM 16 CB THR A 2 5.213 -2.584 -0.635 1.00 0.00 C ATOM 17 OG1 THR A 2 4.687 -2.177 0.615 1.00 0.00 O ATOM 18 CG2 THR A 2 6.194 -1.494 -1.096 1.00 0.00 C ATOM 0 H THR A 2 4.699 -3.075 -3.569 1.00 0.00 H new ATOM 0 HA THR A 2 3.286 -3.388 -1.062 1.00 0.00 H new ATOM 0 HB THR A 2 5.764 -3.523 -0.576 1.00 0.00 H new ATOM 0 HG1 THR A 2 5.422 -2.014 1.242 1.00 0.00 H new ATOM 0 HG21 THR A 2 6.981 -1.374 -0.352 1.00 0.00 H new ATOM 0 HG22 THR A 2 6.637 -1.783 -2.049 1.00 0.00 H new ATOM 0 HG23 THR A 2 5.661 -0.551 -1.215 1.00 0.00 H new ATOM 26 N ARG A 3 3.304 -0.606 -1.206 1.00 0.00 N ATOM 27 CA ARG A 3 2.981 0.798 -1.406 1.00 0.00 C ATOM 28 C ARG A 3 4.046 1.442 -2.341 1.00 0.00 C ATOM 29 O ARG A 3 5.223 1.463 -1.982 1.00 0.00 O ATOM 30 CB ARG A 3 2.948 1.407 0.010 1.00 0.00 C ATOM 31 CG ARG A 3 2.758 2.929 0.051 1.00 0.00 C ATOM 32 CD ARG A 3 4.076 3.636 0.407 1.00 0.00 C ATOM 33 NE ARG A 3 3.914 5.104 0.503 1.00 0.00 N ATOM 34 CZ ARG A 3 4.656 6.065 -0.028 1.00 0.00 C ATOM 35 NH1 ARG A 3 5.638 5.787 -0.847 1.00 0.00 N ATOM 36 NH2 ARG A 3 4.360 7.326 0.213 1.00 0.00 N ATOM 0 H ARG A 3 3.462 -0.816 -0.220 1.00 0.00 H new ATOM 0 HA ARG A 3 2.024 0.967 -1.899 1.00 0.00 H new ATOM 0 HB2 ARG A 3 2.141 0.939 0.573 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.879 1.157 0.520 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.401 3.281 -0.917 1.00 0.00 H new ATOM 0 HG3 ARG A 3 1.994 3.185 0.785 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.449 3.250 1.356 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.827 3.404 -0.348 1.00 0.00 H new ATOM 0 HE ARG A 3 3.118 5.421 1.057 1.00 0.00 H new ATOM 0 HH11 ARG A 3 5.843 4.817 -1.087 1.00 0.00 H new ATOM 0 HH12 ARG A 3 6.198 6.540 -1.246 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.563 7.559 0.806 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.928 8.070 -0.193 1.00 0.00 H new ATOM 50 N PRO A 4 3.705 1.907 -3.564 1.00 0.00 N ATOM 51 CA PRO A 4 4.700 2.446 -4.505 1.00 0.00 C ATOM 52 C PRO A 4 5.500 3.669 -3.994 1.00 0.00 C ATOM 53 O PRO A 4 5.420 4.062 -2.830 1.00 0.00 O ATOM 54 CB PRO A 4 3.969 2.626 -5.848 1.00 0.00 C ATOM 55 CG PRO A 4 2.474 2.505 -5.533 1.00 0.00 C ATOM 56 CD PRO A 4 2.405 1.745 -4.207 1.00 0.00 C ATOM 0 HA PRO A 4 5.524 1.744 -4.631 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.198 3.596 -6.290 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.279 1.867 -6.566 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.008 3.487 -5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.947 1.969 -6.322 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.609 2.139 -3.576 1.00 0.00 H new ATOM 0 HD3 PRO A 4 2.185 0.691 -4.376 1.00 0.00 H new ATOM 64 N ASN A 5 6.348 4.262 -4.845 1.00 0.00 N ATOM 65 CA ASN A 5 7.335 5.282 -4.439 1.00 0.00 C ATOM 66 C ASN A 5 6.670 6.504 -3.817 1.00 0.00 C ATOM 67 O ASN A 5 7.073 6.975 -2.753 1.00 0.00 O ATOM 68 CB ASN A 5 8.264 5.638 -5.617 1.00 0.00 C ATOM 69 CG ASN A 5 9.288 4.530 -5.848 1.00 0.00 C ATOM 70 OD1 ASN A 5 8.929 3.307 -5.504 1.00 0.00 O flip ATOM 71 ND2 ASN A 5 10.418 4.761 -6.260 1.00 0.00 N flip ATOM 0 H ASN A 5 6.372 4.049 -5.842 1.00 0.00 H new ATOM 0 HA ASN A 5 7.960 4.857 -3.654 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.673 5.788 -6.520 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.777 6.578 -5.411 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.681 5.711 -6.522 1.00 0.00 H new ATOM 0 HD22 ASN A 5 11.096 4.003 -6.341 1.00 0.00 H new ATOM 78 N ASN A 6 5.618 6.968 -4.481 1.00 0.00 N ATOM 79 CA ASN A 6 4.634 7.944 -3.996 1.00 0.00 C ATOM 80 C ASN A 6 5.261 9.026 -3.072 1.00 0.00 C ATOM 81 O ASN A 6 5.175 8.950 -1.839 1.00 0.00 O ATOM 82 CB ASN A 6 3.504 7.160 -3.295 1.00 0.00 C ATOM 83 CG ASN A 6 3.109 5.832 -3.938 1.00 0.00 C ATOM 84 OD1 ASN A 6 3.257 5.634 -5.135 1.00 0.00 O ATOM 85 ND2 ASN A 6 2.706 4.869 -3.120 1.00 0.00 N ATOM 0 H ASN A 6 5.412 6.658 -5.430 1.00 0.00 H new ATOM 0 HA ASN A 6 4.233 8.504 -4.840 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.808 6.966 -2.266 1.00 0.00 H new ATOM 0 HB3 ASN A 6 2.620 7.797 -3.252 1.00 0.00 H new ATOM 0 HD21 ASN A 6 2.512 3.937 -3.486 1.00 0.00 H new ATOM 0 HD22 ASN A 6 2.590 5.060 -2.125 1.00 0.00 H new ATOM 92 N ASN A 7 5.984 9.964 -3.697 1.00 0.00 N ATOM 93 CA ASN A 7 6.863 10.968 -3.085 1.00 0.00 C ATOM 94 C ASN A 7 7.995 10.427 -2.184 1.00 0.00 C ATOM 95 O ASN A 7 8.389 11.042 -1.192 1.00 0.00 O ATOM 96 CB ASN A 7 6.054 12.135 -2.496 1.00 0.00 C ATOM 97 CG ASN A 7 5.633 13.062 -3.631 1.00 0.00 C ATOM 98 OD1 ASN A 7 6.446 13.822 -4.151 1.00 0.00 O ATOM 99 ND2 ASN A 7 4.403 12.950 -4.095 1.00 0.00 N ATOM 0 H ASN A 7 5.969 10.047 -4.714 1.00 0.00 H new ATOM 0 HA ASN A 7 7.449 11.379 -3.907 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.176 11.759 -1.971 1.00 0.00 H new ATOM 0 HB3 ASN A 7 6.653 12.680 -1.766 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.110 13.501 -4.902 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.745 12.312 -3.647 1.00 0.00 H new ATOM 106 N THR A 8 8.619 9.335 -2.647 1.00 0.00 N ATOM 107 CA THR A 8 9.898 8.795 -2.137 1.00 0.00 C ATOM 108 C THR A 8 10.961 9.911 -1.987 1.00 0.00 C ATOM 109 O THR A 8 11.804 9.874 -1.099 1.00 0.00 O ATOM 110 CB THR A 8 10.404 7.679 -3.075 1.00 0.00 C ATOM 111 OG1 THR A 8 11.528 7.036 -2.526 1.00 0.00 O ATOM 112 CG2 THR A 8 10.812 8.179 -4.468 1.00 0.00 C ATOM 0 H THR A 8 8.238 8.780 -3.414 1.00 0.00 H new ATOM 0 HA THR A 8 9.725 8.375 -1.146 1.00 0.00 H new ATOM 0 HB THR A 8 9.558 7.000 -3.179 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.832 6.331 -3.135 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.157 7.338 -5.070 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.954 8.645 -4.953 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.615 8.909 -4.372 1.00 0.00 H new ATOM 120 N ARG A 9 10.841 10.942 -2.837 1.00 0.00 N ATOM 121 CA ARG A 9 11.510 12.244 -2.850 1.00 0.00 C ATOM 122 C ARG A 9 11.744 12.895 -1.463 1.00 0.00 C ATOM 123 O ARG A 9 12.696 13.658 -1.314 1.00 0.00 O ATOM 124 CB ARG A 9 10.685 13.211 -3.737 1.00 0.00 C ATOM 125 CG ARG A 9 10.197 12.617 -5.076 1.00 0.00 C ATOM 126 CD ARG A 9 9.755 13.681 -6.088 1.00 0.00 C ATOM 127 NE ARG A 9 8.700 14.586 -5.564 1.00 0.00 N ATOM 128 CZ ARG A 9 8.501 15.863 -5.841 1.00 0.00 C ATOM 129 NH1 ARG A 9 9.255 16.482 -6.720 1.00 0.00 N ATOM 130 NH2 ARG A 9 7.527 16.504 -5.232 1.00 0.00 N ATOM 0 H ARG A 9 10.195 10.870 -3.623 1.00 0.00 H new ATOM 0 HA ARG A 9 12.509 12.060 -3.245 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.818 13.549 -3.170 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.291 14.092 -3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.997 12.020 -5.513 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.364 11.941 -4.883 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.620 14.275 -6.382 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.387 13.187 -6.987 1.00 0.00 H new ATOM 0 HE ARG A 9 8.044 14.168 -4.905 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.003 15.977 -7.196 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.093 17.468 -6.927 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.939 16.015 -4.557 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.360 17.490 -5.435 1.00 0.00 H new ATOM 144 N LYS A 10 10.860 12.676 -0.473 1.00 0.00 N ATOM 145 CA LYS A 10 10.902 13.378 0.819 1.00 0.00 C ATOM 146 C LYS A 10 12.257 13.303 1.571 1.00 0.00 C ATOM 147 O LYS A 10 13.029 12.359 1.410 1.00 0.00 O ATOM 148 CB LYS A 10 9.701 12.952 1.694 1.00 0.00 C ATOM 149 CG LYS A 10 9.561 11.460 2.069 1.00 0.00 C ATOM 150 CD LYS A 10 10.664 10.925 3.010 1.00 0.00 C ATOM 151 CE LYS A 10 11.637 9.993 2.268 1.00 0.00 C ATOM 152 NZ LYS A 10 12.990 9.982 2.872 1.00 0.00 N ATOM 0 H LYS A 10 10.095 12.005 -0.548 1.00 0.00 H new ATOM 0 HA LYS A 10 10.812 14.440 0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.745 13.525 2.620 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.790 13.252 1.176 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.592 11.308 2.544 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.564 10.868 1.154 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.216 11.762 3.438 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.206 10.387 3.840 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.235 8.980 2.268 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.711 10.306 1.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.698 9.796 2.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.182 10.905 3.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.041 9.237 3.596 1.00 0.00 H new ATOM 166 N SER A 11 12.542 14.306 2.417 1.00 0.00 N ATOM 167 CA SER A 11 13.763 14.436 3.223 1.00 0.00 C ATOM 168 C SER A 11 15.006 14.678 2.341 1.00 0.00 C ATOM 169 O SER A 11 15.851 13.806 2.176 1.00 0.00 O ATOM 170 CB SER A 11 13.924 13.282 4.245 1.00 0.00 C ATOM 171 OG SER A 11 14.415 12.085 3.667 1.00 0.00 O ATOM 0 H SER A 11 11.897 15.083 2.563 1.00 0.00 H new ATOM 0 HA SER A 11 13.660 15.333 3.834 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.602 13.600 5.037 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.960 13.083 4.712 1.00 0.00 H new ATOM 0 HG SER A 11 15.066 12.303 2.968 1.00 0.00 H new ATOM 177 N ILE A 12 15.129 15.907 1.826 1.00 0.00 N ATOM 178 CA ILE A 12 16.196 16.381 0.909 1.00 0.00 C ATOM 179 C ILE A 12 17.617 16.540 1.490 1.00 0.00 C ATOM 180 O ILE A 12 18.585 16.837 0.796 1.00 0.00 O ATOM 181 CB ILE A 12 15.686 17.637 0.192 1.00 0.00 C ATOM 182 CG1 ILE A 12 14.323 17.446 -0.516 1.00 0.00 C ATOM 183 CG2 ILE A 12 16.683 18.293 -0.778 1.00 0.00 C ATOM 184 CD1 ILE A 12 14.374 16.442 -1.675 1.00 0.00 C ATOM 0 H ILE A 12 14.457 16.643 2.043 1.00 0.00 H new ATOM 0 HA ILE A 12 16.372 15.571 0.201 1.00 0.00 H new ATOM 0 HB ILE A 12 15.552 18.328 1.024 1.00 0.00 H new ATOM 0 HG12 ILE A 12 13.587 17.110 0.214 1.00 0.00 H new ATOM 0 HG13 ILE A 12 13.980 18.409 -0.894 1.00 0.00 H new ATOM 0 HG21 ILE A 12 16.225 19.172 -1.232 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.578 18.592 -0.233 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.954 17.581 -1.558 1.00 0.00 H new ATOM 0 HD11 ILE A 12 13.385 16.357 -2.126 1.00 0.00 H new ATOM 0 HD12 ILE A 12 15.086 16.787 -2.424 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.687 15.468 -1.299 1.00 0.00 H new ATOM 196 N HIS A 13 17.736 16.215 2.765 1.00 0.00 N ATOM 197 CA HIS A 13 18.924 15.990 3.568 1.00 0.00 C ATOM 198 C HIS A 13 20.128 15.373 2.864 1.00 0.00 C ATOM 199 O HIS A 13 21.273 15.715 3.164 1.00 0.00 O ATOM 200 CB HIS A 13 18.459 15.032 4.650 1.00 0.00 C ATOM 201 CG HIS A 13 17.473 15.500 5.682 1.00 0.00 C ATOM 202 ND1 HIS A 13 16.148 15.805 5.549 1.00 0.00 N flip ATOM 203 CD2 HIS A 13 17.678 15.376 7.046 1.00 0.00 C flip ATOM 204 CE1 HIS A 13 15.504 15.814 6.775 1.00 0.00 C flip ATOM 205 NE2 HIS A 13 16.486 15.558 7.639 1.00 0.00 N flip ATOM 0 H HIS A 13 16.897 16.087 3.331 1.00 0.00 H new ATOM 0 HA HIS A 13 19.293 16.960 3.901 1.00 0.00 H new ATOM 0 HB2 HIS A 13 18.024 14.165 4.153 1.00 0.00 H new ATOM 0 HB3 HIS A 13 19.345 14.684 5.180 1.00 0.00 H new ATOM 0 HD2 HIS A 13 18.617 15.172 7.539 1.00 0.00 H new ATOM 0 HE1 HIS A 13 14.458 15.987 6.981 1.00 0.00 H new ATOM 0 HE2 HIS A 13 16.347 15.506 8.648 1.00 0.00 H new ATOM 214 N ILE A 14 19.856 14.415 1.990 1.00 0.00 N ATOM 215 CA ILE A 14 20.882 13.541 1.483 1.00 0.00 C ATOM 216 C ILE A 14 20.834 13.206 -0.025 1.00 0.00 C ATOM 217 O ILE A 14 19.822 13.371 -0.701 1.00 0.00 O ATOM 218 CB ILE A 14 20.774 12.282 2.349 1.00 0.00 C ATOM 219 CG1 ILE A 14 19.482 11.450 2.181 1.00 0.00 C ATOM 220 CG2 ILE A 14 21.227 12.377 3.811 1.00 0.00 C ATOM 221 CD1 ILE A 14 18.311 11.835 3.087 1.00 0.00 C ATOM 0 H ILE A 14 18.924 14.229 1.620 1.00 0.00 H new ATOM 0 HA ILE A 14 21.843 14.051 1.552 1.00 0.00 H new ATOM 0 HB ILE A 14 21.566 11.700 1.878 1.00 0.00 H new ATOM 0 HG12 ILE A 14 19.155 11.530 1.144 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.723 10.402 2.359 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.092 11.411 4.297 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.279 12.658 3.848 1.00 0.00 H new ATOM 0 HG23 ILE A 14 20.632 13.130 4.328 1.00 0.00 H new ATOM 0 HD11 ILE A 14 17.462 11.184 2.880 1.00 0.00 H new ATOM 0 HD12 ILE A 14 18.607 11.725 4.130 1.00 0.00 H new ATOM 0 HD13 ILE A 14 18.029 12.871 2.897 1.00 0.00 H new ATOM 233 N GLY A 15 21.965 12.674 -0.516 1.00 0.00 N ATOM 234 CA GLY A 15 22.158 12.157 -1.873 1.00 0.00 C ATOM 235 C GLY A 15 23.364 11.196 -1.966 1.00 0.00 C ATOM 236 O GLY A 15 23.197 9.984 -1.807 1.00 0.00 O ATOM 0 H GLY A 15 22.808 12.591 0.053 1.00 0.00 H new ATOM 0 HA2 GLY A 15 21.255 11.636 -2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 15 22.306 12.990 -2.560 1.00 0.00 H new ATOM 240 N PRO A 16 24.592 11.720 -2.165 1.00 0.00 N ATOM 241 CA PRO A 16 25.802 10.952 -2.491 1.00 0.00 C ATOM 242 C PRO A 16 26.030 9.667 -1.686 1.00 0.00 C ATOM 243 O PRO A 16 26.251 8.593 -2.240 1.00 0.00 O ATOM 244 CB PRO A 16 26.977 11.942 -2.401 1.00 0.00 C ATOM 245 CG PRO A 16 26.398 13.164 -1.685 1.00 0.00 C ATOM 246 CD PRO A 16 24.925 13.135 -2.087 1.00 0.00 C ATOM 0 HA PRO A 16 25.691 10.543 -3.495 1.00 0.00 H new ATOM 0 HB2 PRO A 16 27.813 11.516 -1.846 1.00 0.00 H new ATOM 0 HB3 PRO A 16 27.352 12.203 -3.391 1.00 0.00 H new ATOM 0 HG2 PRO A 16 26.522 13.095 -0.604 1.00 0.00 H new ATOM 0 HG3 PRO A 16 26.885 14.086 -2.003 1.00 0.00 H new ATOM 0 HD2 PRO A 16 24.304 13.648 -1.353 1.00 0.00 H new ATOM 0 HD3 PRO A 16 24.765 13.633 -3.043 1.00 0.00 H new ATOM 254 N GLY A 17 25.955 9.789 -0.364 1.00 0.00 N ATOM 255 CA GLY A 17 26.138 8.681 0.581 1.00 0.00 C ATOM 256 C GLY A 17 25.166 7.501 0.387 1.00 0.00 C ATOM 257 O GLY A 17 25.491 6.380 0.774 1.00 0.00 O ATOM 0 H GLY A 17 25.761 10.679 0.095 1.00 0.00 H new ATOM 0 HA2 GLY A 17 27.159 8.311 0.492 1.00 0.00 H new ATOM 0 HA3 GLY A 17 26.025 9.064 1.595 1.00 0.00 H new ATOM 261 N ARG A 18 23.928 7.742 -0.077 1.00 0.00 N ATOM 262 CA ARG A 18 23.008 6.698 -0.551 1.00 0.00 C ATOM 263 C ARG A 18 22.240 5.893 0.518 1.00 0.00 C ATOM 264 O ARG A 18 21.200 5.317 0.186 1.00 0.00 O ATOM 265 CB ARG A 18 23.664 5.792 -1.626 1.00 0.00 C ATOM 266 CG ARG A 18 23.360 6.305 -3.043 1.00 0.00 C ATOM 267 CD ARG A 18 21.908 6.033 -3.469 1.00 0.00 C ATOM 268 NE ARG A 18 21.700 4.609 -3.804 1.00 0.00 N ATOM 269 CZ ARG A 18 21.039 3.666 -3.156 1.00 0.00 C ATOM 270 NH1 ARG A 18 20.566 3.841 -1.942 1.00 0.00 N ATOM 271 NH2 ARG A 18 20.870 2.513 -3.768 1.00 0.00 N ATOM 0 H ARG A 18 23.534 8.681 -0.133 1.00 0.00 H new ATOM 0 HA ARG A 18 22.208 7.272 -1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 18 24.742 5.761 -1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 18 23.297 4.771 -1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 18 23.553 7.377 -3.087 1.00 0.00 H new ATOM 0 HG3 ARG A 18 24.038 5.829 -3.751 1.00 0.00 H new ATOM 0 HD2 ARG A 18 21.232 6.321 -2.664 1.00 0.00 H new ATOM 0 HD3 ARG A 18 21.659 6.651 -4.332 1.00 0.00 H new ATOM 0 HE ARG A 18 22.136 4.305 -4.675 1.00 0.00 H new ATOM 0 HH11 ARG A 18 20.704 4.732 -1.464 1.00 0.00 H new ATOM 0 HH12 ARG A 18 20.061 3.086 -1.478 1.00 0.00 H new ATOM 0 HH21 ARG A 18 21.244 2.374 -4.707 1.00 0.00 H new ATOM 0 HH22 ARG A 18 20.365 1.758 -3.303 1.00 0.00 H new ATOM 285 N ALA A 19 22.744 5.814 1.758 1.00 0.00 N ATOM 286 CA ALA A 19 22.265 4.892 2.812 1.00 0.00 C ATOM 287 C ALA A 19 21.603 5.577 4.029 1.00 0.00 C ATOM 288 O ALA A 19 20.982 4.926 4.864 1.00 0.00 O ATOM 289 CB ALA A 19 23.454 4.027 3.253 1.00 0.00 C ATOM 0 H ALA A 19 23.517 6.403 2.069 1.00 0.00 H new ATOM 0 HA ALA A 19 21.465 4.292 2.379 1.00 0.00 H new ATOM 0 HB1 ALA A 19 23.132 3.335 4.031 1.00 0.00 H new ATOM 0 HB2 ALA A 19 23.830 3.463 2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 19 24.246 4.668 3.642 1.00 0.00 H new ATOM 295 N PHE A 20 21.657 6.908 4.059 1.00 0.00 N ATOM 296 CA PHE A 20 20.957 7.830 4.945 1.00 0.00 C ATOM 297 C PHE A 20 19.690 8.413 4.273 1.00 0.00 C ATOM 298 O PHE A 20 19.081 9.346 4.784 1.00 0.00 O ATOM 299 CB PHE A 20 21.951 8.883 5.474 1.00 0.00 C ATOM 300 CG PHE A 20 22.941 9.530 4.509 1.00 0.00 C ATOM 301 CD1 PHE A 20 22.711 9.593 3.113 1.00 0.00 C ATOM 302 CD2 PHE A 20 24.074 10.174 5.056 1.00 0.00 C ATOM 303 CE1 PHE A 20 23.627 10.257 2.274 1.00 0.00 C ATOM 304 CE2 PHE A 20 24.962 10.880 4.223 1.00 0.00 C ATOM 305 CZ PHE A 20 24.726 10.934 2.836 1.00 0.00 C ATOM 0 H PHE A 20 22.249 7.413 3.400 1.00 0.00 H new ATOM 0 HA PHE A 20 20.575 7.298 5.816 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.368 9.683 5.930 1.00 0.00 H new ATOM 0 HB3 PHE A 20 22.529 8.416 6.271 1.00 0.00 H new ATOM 0 HD1 PHE A 20 21.831 9.131 2.691 1.00 0.00 H new ATOM 0 HD2 PHE A 20 24.259 10.124 6.119 1.00 0.00 H new ATOM 0 HE1 PHE A 20 23.487 10.247 1.203 1.00 0.00 H new ATOM 0 HE2 PHE A 20 25.821 11.379 4.646 1.00 0.00 H new ATOM 0 HZ PHE A 20 25.392 11.498 2.200 1.00 0.00 H new ATOM 315 N TYR A 21 19.240 7.780 3.175 1.00 0.00 N ATOM 316 CA TYR A 21 17.983 8.001 2.438 1.00 0.00 C ATOM 317 C TYR A 21 16.703 7.864 3.264 1.00 0.00 C ATOM 318 O TYR A 21 15.612 8.137 2.759 1.00 0.00 O ATOM 319 CB TYR A 21 17.926 6.946 1.315 1.00 0.00 C ATOM 320 CG TYR A 21 18.531 7.413 0.024 1.00 0.00 C ATOM 321 CD1 TYR A 21 19.691 8.222 0.044 1.00 0.00 C ATOM 322 CD2 TYR A 21 17.816 7.263 -1.188 1.00 0.00 C ATOM 323 CE1 TYR A 21 20.031 8.997 -1.078 1.00 0.00 C ATOM 324 CE2 TYR A 21 18.179 8.017 -2.323 1.00 0.00 C ATOM 325 CZ TYR A 21 19.262 8.913 -2.250 1.00 0.00 C ATOM 326 OH TYR A 21 19.577 9.688 -3.321 1.00 0.00 O ATOM 0 H TYR A 21 19.793 7.039 2.744 1.00 0.00 H new ATOM 0 HA TYR A 21 18.006 9.034 2.090 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.445 6.046 1.646 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.886 6.668 1.141 1.00 0.00 H new ATOM 0 HD1 TYR A 21 20.317 8.244 0.924 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.990 6.569 -1.244 1.00 0.00 H new ATOM 0 HE1 TYR A 21 20.884 9.658 -1.039 1.00 0.00 H new ATOM 0 HE2 TYR A 21 17.628 7.907 -3.245 1.00 0.00 H new ATOM 0 HH TYR A 21 18.948 9.509 -4.051 1.00 0.00 H new ATOM 336 N THR A 22 16.844 7.427 4.515 1.00 0.00 N ATOM 337 CA THR A 22 15.771 7.019 5.415 1.00 0.00 C ATOM 338 C THR A 22 15.251 5.633 5.028 1.00 0.00 C ATOM 339 O THR A 22 14.775 5.431 3.914 1.00 0.00 O ATOM 340 CB THR A 22 14.644 8.069 5.536 1.00 0.00 C ATOM 341 OG1 THR A 22 13.693 7.993 4.497 1.00 0.00 O ATOM 342 CG2 THR A 22 15.168 9.509 5.609 1.00 0.00 C ATOM 0 H THR A 22 17.763 7.344 4.950 1.00 0.00 H new ATOM 0 HA THR A 22 16.194 6.951 6.417 1.00 0.00 H new ATOM 0 HB THR A 22 14.157 7.817 6.478 1.00 0.00 H new ATOM 0 HG1 THR A 22 14.154 7.883 3.639 1.00 0.00 H new ATOM 0 HG21 THR A 22 14.328 10.198 5.693 1.00 0.00 H new ATOM 0 HG22 THR A 22 15.814 9.617 6.480 1.00 0.00 H new ATOM 0 HG23 THR A 22 15.735 9.736 4.706 1.00 0.00 H new ATOM 350 N THR A 23 15.291 4.689 5.970 1.00 0.00 N ATOM 351 CA THR A 23 15.019 3.258 5.766 1.00 0.00 C ATOM 352 C THR A 23 13.676 3.041 5.071 1.00 0.00 C ATOM 353 O THR A 23 13.617 2.517 3.963 1.00 0.00 O ATOM 354 CB THR A 23 15.037 2.511 7.108 1.00 0.00 C ATOM 355 OG1 THR A 23 14.348 3.251 8.098 1.00 0.00 O ATOM 356 CG2 THR A 23 16.493 2.275 7.525 1.00 0.00 C ATOM 0 H THR A 23 15.524 4.906 6.939 1.00 0.00 H new ATOM 0 HA THR A 23 15.805 2.861 5.124 1.00 0.00 H new ATOM 0 HB THR A 23 14.531 1.552 6.998 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.368 2.760 8.946 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.517 1.745 8.477 1.00 0.00 H new ATOM 0 HG22 THR A 23 16.997 1.679 6.765 1.00 0.00 H new ATOM 0 HG23 THR A 23 17.001 3.233 7.630 1.00 0.00 H new ATOM 364 N GLY A 24 12.605 3.523 5.694 1.00 0.00 N ATOM 365 CA GLY A 24 11.276 3.632 5.084 1.00 0.00 C ATOM 366 C GLY A 24 11.260 4.027 3.585 1.00 0.00 C ATOM 367 O GLY A 24 10.392 3.562 2.851 1.00 0.00 O ATOM 0 H GLY A 24 12.633 3.857 6.657 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.765 2.676 5.195 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.699 4.369 5.642 1.00 0.00 H new ATOM 371 N GLU A 25 12.213 4.850 3.104 1.00 0.00 N ATOM 372 CA GLU A 25 12.382 5.145 1.669 1.00 0.00 C ATOM 373 C GLU A 25 13.047 3.991 0.908 1.00 0.00 C ATOM 374 O GLU A 25 12.425 3.304 0.100 1.00 0.00 O ATOM 375 CB GLU A 25 13.212 6.427 1.501 1.00 0.00 C ATOM 376 CG GLU A 25 13.022 7.051 0.107 1.00 0.00 C ATOM 377 CD GLU A 25 14.054 8.120 -0.259 1.00 0.00 C ATOM 378 OE1 GLU A 25 14.767 7.980 -1.243 1.00 0.00 O ATOM 379 OE2 GLU A 25 14.139 9.207 0.542 1.00 0.00 O ATOM 0 H GLU A 25 12.887 5.329 3.701 1.00 0.00 H new ATOM 0 HA GLU A 25 11.388 5.281 1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 25 12.924 7.149 2.265 1.00 0.00 H new ATOM 0 HB3 GLU A 25 14.267 6.201 1.657 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.060 6.258 -0.640 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.027 7.492 0.054 1.00 0.00 H new ATOM 387 N ILE A 26 14.341 3.803 1.187 1.00 0.00 N ATOM 388 CA ILE A 26 15.258 2.861 0.546 1.00 0.00 C ATOM 389 C ILE A 26 14.671 1.440 0.594 1.00 0.00 C ATOM 390 O ILE A 26 14.476 0.778 -0.423 1.00 0.00 O ATOM 391 CB ILE A 26 16.666 2.916 1.226 1.00 0.00 C ATOM 392 CG1 ILE A 26 16.744 3.728 2.532 1.00 0.00 C ATOM 393 CG2 ILE A 26 17.736 3.406 0.248 1.00 0.00 C ATOM 394 CD1 ILE A 26 18.024 3.585 3.364 1.00 0.00 C ATOM 0 H ILE A 26 14.805 4.343 1.917 1.00 0.00 H new ATOM 0 HA ILE A 26 15.384 3.144 -0.499 1.00 0.00 H new ATOM 0 HB ILE A 26 16.857 1.882 1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 26 16.617 4.782 2.284 1.00 0.00 H new ATOM 0 HG13 ILE A 26 15.899 3.444 3.159 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.703 3.433 0.750 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.788 2.728 -0.604 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.480 4.407 -0.100 1.00 0.00 H new ATOM 0 HD11 ILE A 26 17.950 4.208 4.256 1.00 0.00 H new ATOM 0 HD12 ILE A 26 18.152 2.543 3.658 1.00 0.00 H new ATOM 0 HD13 ILE A 26 18.881 3.902 2.770 1.00 0.00 H new ATOM 406 N ILE A 27 14.343 1.008 1.810 1.00 0.00 N ATOM 407 CA ILE A 27 13.765 -0.288 2.146 1.00 0.00 C ATOM 408 C ILE A 27 12.313 -0.389 1.636 1.00 0.00 C ATOM 409 O ILE A 27 11.927 -1.426 1.101 1.00 0.00 O ATOM 410 CB ILE A 27 13.912 -0.586 3.656 1.00 0.00 C ATOM 411 CG1 ILE A 27 15.299 -0.211 4.230 1.00 0.00 C ATOM 412 CG2 ILE A 27 13.629 -2.070 3.948 1.00 0.00 C ATOM 413 CD1 ILE A 27 16.499 -0.606 3.364 1.00 0.00 C ATOM 0 H ILE A 27 14.483 1.590 2.636 1.00 0.00 H new ATOM 0 HA ILE A 27 14.323 -1.070 1.631 1.00 0.00 H new ATOM 0 HB ILE A 27 13.175 0.046 4.152 1.00 0.00 H new ATOM 0 HG12 ILE A 27 15.327 0.867 4.390 1.00 0.00 H new ATOM 0 HG13 ILE A 27 15.408 -0.681 5.207 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.738 -2.258 5.016 1.00 0.00 H new ATOM 0 HG22 ILE A 27 12.613 -2.314 3.638 1.00 0.00 H new ATOM 0 HG23 ILE A 27 14.335 -2.690 3.397 1.00 0.00 H new ATOM 0 HD11 ILE A 27 17.421 -0.298 3.857 1.00 0.00 H new ATOM 0 HD12 ILE A 27 16.506 -1.687 3.224 1.00 0.00 H new ATOM 0 HD13 ILE A 27 16.425 -0.115 2.394 1.00 0.00 H new ATOM 425 N GLY A 28 11.522 0.698 1.712 1.00 0.00 N ATOM 426 CA GLY A 28 10.210 0.756 1.050 1.00 0.00 C ATOM 427 C GLY A 28 10.299 0.424 -0.452 1.00 0.00 C ATOM 428 O GLY A 28 9.586 -0.443 -0.960 1.00 0.00 O ATOM 0 H GLY A 28 11.770 1.544 2.224 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.529 0.056 1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.786 1.752 1.175 1.00 0.00 H new ATOM 432 N ASP A 29 11.230 1.081 -1.156 1.00 0.00 N ATOM 433 CA ASP A 29 11.544 0.813 -2.557 1.00 0.00 C ATOM 434 C ASP A 29 12.039 -0.614 -2.809 1.00 0.00 C ATOM 435 O ASP A 29 11.549 -1.302 -3.703 1.00 0.00 O ATOM 436 CB ASP A 29 12.538 1.857 -3.106 1.00 0.00 C ATOM 437 CG ASP A 29 12.053 2.527 -4.395 1.00 0.00 C ATOM 438 OD1 ASP A 29 11.319 1.923 -5.171 1.00 0.00 O ATOM 439 OD2 ASP A 29 12.428 3.811 -4.601 1.00 0.00 O ATOM 0 H ASP A 29 11.796 1.829 -0.755 1.00 0.00 H new ATOM 0 HA ASP A 29 10.605 0.902 -3.104 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.709 2.621 -2.348 1.00 0.00 H new ATOM 0 HB3 ASP A 29 13.497 1.374 -3.293 1.00 0.00 H new ATOM 445 N ILE A 30 12.996 -1.078 -2.000 1.00 0.00 N ATOM 446 CA ILE A 30 13.407 -2.480 -2.025 1.00 0.00 C ATOM 447 C ILE A 30 12.191 -3.433 -1.951 1.00 0.00 C ATOM 448 O ILE A 30 12.040 -4.276 -2.829 1.00 0.00 O ATOM 449 CB ILE A 30 14.456 -2.723 -0.930 1.00 0.00 C ATOM 450 CG1 ILE A 30 15.819 -2.077 -1.264 1.00 0.00 C ATOM 451 CG2 ILE A 30 14.632 -4.209 -0.594 1.00 0.00 C ATOM 452 CD1 ILE A 30 16.611 -2.795 -2.365 1.00 0.00 C ATOM 0 H ILE A 30 13.498 -0.503 -1.323 1.00 0.00 H new ATOM 0 HA ILE A 30 13.879 -2.707 -2.981 1.00 0.00 H new ATOM 0 HB ILE A 30 14.063 -2.231 -0.040 1.00 0.00 H new ATOM 0 HG12 ILE A 30 15.652 -1.044 -1.569 1.00 0.00 H new ATOM 0 HG13 ILE A 30 16.425 -2.048 -0.358 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.386 -4.319 0.186 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.684 -4.617 -0.243 1.00 0.00 H new ATOM 0 HG23 ILE A 30 14.951 -4.748 -1.486 1.00 0.00 H new ATOM 0 HD11 ILE A 30 17.553 -2.274 -2.534 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.814 -3.821 -2.057 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.029 -2.801 -3.287 1.00 0.00 H new ATOM 464 N ARG A 31 11.281 -3.252 -0.977 1.00 0.00 N ATOM 465 CA ARG A 31 10.019 -4.002 -0.888 1.00 0.00 C ATOM 466 C ARG A 31 9.184 -3.899 -2.181 1.00 0.00 C ATOM 467 O ARG A 31 8.754 -4.917 -2.726 1.00 0.00 O ATOM 468 CB ARG A 31 9.197 -3.606 0.359 1.00 0.00 C ATOM 469 CG ARG A 31 9.537 -4.458 1.594 1.00 0.00 C ATOM 470 CD ARG A 31 10.876 -4.044 2.207 1.00 0.00 C ATOM 471 NE ARG A 31 11.392 -5.064 3.132 1.00 0.00 N ATOM 472 CZ ARG A 31 11.020 -5.328 4.369 1.00 0.00 C ATOM 473 NH1 ARG A 31 10.061 -4.628 4.925 1.00 0.00 N ATOM 474 NH2 ARG A 31 11.623 -6.298 5.023 1.00 0.00 N ATOM 0 H ARG A 31 11.404 -2.575 -0.224 1.00 0.00 H new ATOM 0 HA ARG A 31 10.290 -5.051 -0.773 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.376 -2.555 0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.135 -3.707 0.135 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.747 -4.354 2.338 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.574 -5.510 1.313 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.602 -3.873 1.412 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.756 -3.099 2.738 1.00 0.00 H new ATOM 0 HE ARG A 31 12.143 -5.649 2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.605 -3.881 4.401 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.771 -4.830 5.882 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.366 -6.832 4.572 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.348 -6.515 5.981 1.00 0.00 H new ATOM 488 N GLN A 32 8.981 -2.680 -2.702 1.00 0.00 N ATOM 489 CA GLN A 32 8.372 -2.470 -4.019 1.00 0.00 C ATOM 490 C GLN A 32 9.035 -3.308 -5.135 1.00 0.00 C ATOM 491 O GLN A 32 8.348 -3.888 -5.971 1.00 0.00 O ATOM 492 CB GLN A 32 8.351 -0.968 -4.368 1.00 0.00 C ATOM 493 CG GLN A 32 7.527 -0.664 -5.637 1.00 0.00 C ATOM 494 CD GLN A 32 6.072 -1.120 -5.551 1.00 0.00 C ATOM 495 OE1 GLN A 32 5.547 -1.780 -6.434 1.00 0.00 O ATOM 496 NE2 GLN A 32 5.383 -0.773 -4.479 1.00 0.00 N ATOM 0 H GLN A 32 9.234 -1.816 -2.222 1.00 0.00 H new ATOM 0 HA GLN A 32 7.344 -2.827 -3.957 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.937 -0.410 -3.528 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.373 -0.618 -4.511 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.551 0.409 -5.826 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.000 -1.149 -6.491 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.826 -0.222 -3.744 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.408 -1.056 -4.386 1.00 0.00 H new ATOM 505 N ALA A 33 10.365 -3.427 -5.145 1.00 0.00 N ATOM 506 CA ALA A 33 11.096 -4.014 -6.271 1.00 0.00 C ATOM 507 C ALA A 33 10.985 -5.546 -6.432 1.00 0.00 C ATOM 508 O ALA A 33 11.506 -6.092 -7.402 1.00 0.00 O ATOM 509 CB ALA A 33 12.550 -3.550 -6.207 1.00 0.00 C ATOM 0 H ALA A 33 10.963 -3.121 -4.377 1.00 0.00 H new ATOM 0 HA ALA A 33 10.609 -3.646 -7.174 1.00 0.00 H new ATOM 0 HB1 ALA A 33 13.106 -3.980 -7.040 1.00 0.00 H new ATOM 0 HB2 ALA A 33 12.588 -2.462 -6.268 1.00 0.00 H new ATOM 0 HB3 ALA A 33 12.995 -3.876 -5.267 1.00 0.00 H new ATOM 515 N HIS A 34 10.257 -6.236 -5.544 1.00 0.00 N ATOM 516 CA HIS A 34 9.870 -7.639 -5.693 1.00 0.00 C ATOM 517 C HIS A 34 8.548 -7.829 -6.476 1.00 0.00 C ATOM 518 O HIS A 34 8.147 -8.959 -6.744 1.00 0.00 O ATOM 519 CB HIS A 34 9.836 -8.329 -4.320 1.00 0.00 C ATOM 520 CG HIS A 34 11.135 -8.203 -3.564 1.00 0.00 C ATOM 521 ND1 HIS A 34 12.219 -9.046 -3.757 1.00 0.00 N ATOM 522 CD2 HIS A 34 11.573 -7.254 -2.678 1.00 0.00 C ATOM 523 CE1 HIS A 34 13.222 -8.589 -2.986 1.00 0.00 C ATOM 524 NE2 HIS A 34 12.885 -7.505 -2.288 1.00 0.00 N ATOM 0 H HIS A 34 9.913 -5.819 -4.679 1.00 0.00 H new ATOM 0 HA HIS A 34 10.633 -8.122 -6.303 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.032 -7.899 -3.723 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.602 -9.385 -4.456 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.979 -6.422 -2.329 1.00 0.00 H new ATOM 0 HE1 HIS A 34 14.197 -9.051 -2.938 1.00 0.00 H new ATOM 0 HE2 HIS A 34 13.455 -6.982 -1.624 1.00 0.00 H new ATOM 533 N CYS A 35 7.869 -6.733 -6.846 1.00 0.00 N ATOM 534 CA CYS A 35 6.574 -6.716 -7.529 1.00 0.00 C ATOM 535 C CYS A 35 6.537 -7.553 -8.828 1.00 0.00 C ATOM 536 O CYS A 35 7.187 -7.216 -9.813 1.00 0.00 O ATOM 537 CB CYS A 35 6.205 -5.247 -7.787 1.00 0.00 C ATOM 538 SG CYS A 35 4.487 -4.910 -8.238 1.00 0.00 S ATOM 539 OXT CYS A 35 5.749 -8.655 -8.835 1.00 0.00 O ATOM 0 H CYS A 35 8.226 -5.794 -6.668 1.00 0.00 H new ATOM 0 HA CYS A 35 5.837 -7.195 -6.885 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.440 -4.674 -6.890 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.846 -4.870 -8.583 1.00 0.00 H new TER 544 CYS A 35