USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 426 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 43 SER OG : rot -75:sc= 1.25 USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 1.06 USER MOD Set 2.1: A 17 CYS SG : rot -36:sc= 0.0592 USER MOD Set 2.2: A 46 SER OG : rot 67:sc= 0.595 USER MOD Single : A 1 GLY N :NH3+ 136:sc= 0.115 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.223 USER MOD Single : A 3 HIS : no HE2:sc= 1.19 K(o=1.2,f=-3.8!) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0.992 K(o=0.99,f=-0.15) USER MOD Single : A 10 HIS : no HE2:sc= -0.38 K(o=-0.38,f=-0.98) USER MOD Single : A 11 LYS NZ :NH3+ -156:sc= 1.21 (180deg=0.974) USER MOD Single : A 14 CYS SG : rot 159:sc= 1.2 USER MOD Single : A 16 CYS SG : rot -161:sc= 0.0527! USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= 0.125 (180deg=-0.821) USER MOD Single : A 26 THR OG1 : rot -41:sc= -0.198 USER MOD Single : A 29 SER OG : rot 169:sc= 0.976 USER MOD Single : A 30 SER OG : rot -147:sc= 0.706 USER MOD Single : A 36 THR OG1 : rot 91:sc= 1.29 USER MOD Single : A 38 GLN : amide:sc= -0.0612 X(o=-0.061,f=-0.33) USER MOD Single : A 39 GLN : amide:sc= 0.231 K(o=0.23,f=-5.6!) USER MOD Single : A 54 THR OG1 : rot 89:sc= 1.2 USER MOD Single : A 55 ASN : amide:sc= 1.08 K(o=1.1,f=-0.062) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.131 13.493 -3.170 1.00 0.00 N ATOM 2 CA GLY A 1 16.793 13.901 -4.544 1.00 0.00 C ATOM 3 C GLY A 1 16.611 12.662 -5.403 1.00 0.00 C ATOM 4 O GLY A 1 17.248 11.651 -5.118 1.00 0.00 O ATOM 0 H1 GLY A 1 17.906 14.087 -2.812 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.297 13.606 -2.559 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.429 12.497 -3.167 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.880 14.496 -4.545 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.583 14.530 -4.954 1.00 0.00 H new ATOM 8 N SER A 2 15.754 12.739 -6.428 1.00 0.00 N ATOM 9 CA SER A 2 15.245 11.576 -7.155 1.00 0.00 C ATOM 10 C SER A 2 14.540 10.583 -6.207 1.00 0.00 C ATOM 11 O SER A 2 14.224 10.920 -5.060 1.00 0.00 O ATOM 12 CB SER A 2 16.366 10.952 -8.010 1.00 0.00 C ATOM 13 OG SER A 2 15.818 10.108 -9.003 1.00 0.00 O ATOM 0 H SER A 2 15.391 13.625 -6.779 1.00 0.00 H new ATOM 0 HA SER A 2 14.470 11.893 -7.853 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.956 11.740 -8.479 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.043 10.383 -7.373 1.00 0.00 H new ATOM 0 HG SER A 2 16.541 9.721 -9.539 1.00 0.00 H new ATOM 19 N HIS A 3 14.226 9.392 -6.721 1.00 0.00 N ATOM 20 CA HIS A 3 13.600 8.249 -6.062 1.00 0.00 C ATOM 21 C HIS A 3 14.140 6.970 -6.724 1.00 0.00 C ATOM 22 O HIS A 3 14.994 7.042 -7.610 1.00 0.00 O ATOM 23 CB HIS A 3 12.060 8.355 -6.168 1.00 0.00 C ATOM 24 CG HIS A 3 11.403 8.872 -4.911 1.00 0.00 C ATOM 25 ND1 HIS A 3 11.845 9.919 -4.137 1.00 0.00 N ATOM 26 CD2 HIS A 3 10.275 8.366 -4.321 1.00 0.00 C ATOM 27 CE1 HIS A 3 10.995 10.046 -3.102 1.00 0.00 C ATOM 28 NE2 HIS A 3 10.023 9.123 -3.174 1.00 0.00 N ATOM 0 H HIS A 3 14.423 9.187 -7.701 1.00 0.00 H new ATOM 0 HA HIS A 3 13.841 8.227 -4.999 1.00 0.00 H new ATOM 0 HB2 HIS A 3 11.806 9.014 -6.998 1.00 0.00 H new ATOM 0 HB3 HIS A 3 11.652 7.372 -6.404 1.00 0.00 H new ATOM 0 HD1 HIS A 3 12.668 10.495 -4.315 1.00 0.00 H new ATOM 0 HD2 HIS A 3 9.687 7.533 -4.678 1.00 0.00 H new ATOM 0 HE1 HIS A 3 11.082 10.787 -2.322 1.00 0.00 H new ATOM 36 N MET A 4 13.640 5.801 -6.306 1.00 0.00 N ATOM 37 CA MET A 4 13.934 4.510 -6.913 1.00 0.00 C ATOM 38 C MET A 4 12.615 3.761 -7.130 1.00 0.00 C ATOM 39 O MET A 4 11.631 4.008 -6.432 1.00 0.00 O ATOM 40 CB MET A 4 14.915 3.751 -5.999 1.00 0.00 C ATOM 41 CG MET A 4 15.292 2.348 -6.495 1.00 0.00 C ATOM 42 SD MET A 4 15.857 2.228 -8.218 1.00 0.00 S ATOM 43 CE MET A 4 17.349 3.257 -8.160 1.00 0.00 C ATOM 0 H MET A 4 13.002 5.732 -5.513 1.00 0.00 H new ATOM 0 HA MET A 4 14.412 4.617 -7.887 1.00 0.00 H new ATOM 0 HB2 MET A 4 15.825 4.342 -5.894 1.00 0.00 H new ATOM 0 HB3 MET A 4 14.474 3.665 -5.006 1.00 0.00 H new ATOM 0 HG2 MET A 4 16.078 1.957 -5.849 1.00 0.00 H new ATOM 0 HG3 MET A 4 14.426 1.698 -6.373 1.00 0.00 H new ATOM 0 HE1 MET A 4 17.812 3.283 -9.147 1.00 0.00 H new ATOM 0 HE2 MET A 4 17.081 4.270 -7.858 1.00 0.00 H new ATOM 0 HE3 MET A 4 18.052 2.838 -7.440 1.00 0.00 H new ATOM 53 N ALA A 5 12.600 2.833 -8.091 1.00 0.00 N ATOM 54 CA ALA A 5 11.522 1.904 -8.347 1.00 0.00 C ATOM 55 C ALA A 5 11.688 0.678 -7.439 1.00 0.00 C ATOM 56 O ALA A 5 12.072 -0.401 -7.887 1.00 0.00 O ATOM 57 CB ALA A 5 11.522 1.546 -9.835 1.00 0.00 C ATOM 0 H ALA A 5 13.381 2.712 -8.736 1.00 0.00 H new ATOM 0 HA ALA A 5 10.553 2.347 -8.116 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.713 0.845 -10.041 1.00 0.00 H new ATOM 0 HB2 ALA A 5 11.378 2.450 -10.427 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.475 1.087 -10.099 1.00 0.00 H new ATOM 63 N GLU A 6 11.486 0.876 -6.137 1.00 0.00 N ATOM 64 CA GLU A 6 11.843 -0.108 -5.119 1.00 0.00 C ATOM 65 C GLU A 6 10.868 -1.300 -5.149 1.00 0.00 C ATOM 66 O GLU A 6 9.659 -1.077 -5.210 1.00 0.00 O ATOM 67 CB GLU A 6 11.819 0.525 -3.722 1.00 0.00 C ATOM 68 CG GLU A 6 12.521 1.889 -3.641 1.00 0.00 C ATOM 69 CD GLU A 6 12.150 2.603 -2.354 1.00 0.00 C ATOM 70 OE1 GLU A 6 12.786 2.377 -1.305 1.00 0.00 O ATOM 71 OE2 GLU A 6 11.185 3.394 -2.382 1.00 0.00 O ATOM 0 H GLU A 6 11.069 1.726 -5.759 1.00 0.00 H new ATOM 0 HA GLU A 6 12.851 -0.461 -5.338 1.00 0.00 H new ATOM 0 HB2 GLU A 6 10.783 0.642 -3.405 1.00 0.00 H new ATOM 0 HB3 GLU A 6 12.293 -0.158 -3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 6 13.601 1.752 -3.689 1.00 0.00 H new ATOM 0 HG3 GLU A 6 12.239 2.501 -4.498 1.00 0.00 H new ATOM 78 N PRO A 7 11.344 -2.553 -5.005 1.00 0.00 N ATOM 79 CA PRO A 7 10.529 -3.773 -5.017 1.00 0.00 C ATOM 80 C PRO A 7 9.828 -3.995 -3.666 1.00 0.00 C ATOM 81 O PRO A 7 9.748 -5.119 -3.165 1.00 0.00 O ATOM 82 CB PRO A 7 11.536 -4.873 -5.374 1.00 0.00 C ATOM 83 CG PRO A 7 12.794 -4.421 -4.634 1.00 0.00 C ATOM 84 CD PRO A 7 12.737 -2.896 -4.756 1.00 0.00 C ATOM 0 HA PRO A 7 9.705 -3.740 -5.729 1.00 0.00 H new ATOM 0 HB2 PRO A 7 11.200 -5.855 -5.041 1.00 0.00 H new ATOM 0 HB3 PRO A 7 11.700 -4.940 -6.450 1.00 0.00 H new ATOM 0 HG2 PRO A 7 12.787 -4.743 -3.593 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.697 -4.829 -5.088 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.097 -2.420 -3.844 1.00 0.00 H new ATOM 0 HD3 PRO A 7 13.374 -2.548 -5.569 1.00 0.00 H new ATOM 92 N GLN A 8 9.375 -2.903 -3.048 1.00 0.00 N ATOM 93 CA GLN A 8 8.743 -2.841 -1.744 1.00 0.00 C ATOM 94 C GLN A 8 7.605 -1.833 -1.832 1.00 0.00 C ATOM 95 O GLN A 8 6.439 -2.208 -1.773 1.00 0.00 O ATOM 96 CB GLN A 8 9.754 -2.469 -0.650 1.00 0.00 C ATOM 97 CG GLN A 8 10.764 -3.583 -0.356 1.00 0.00 C ATOM 98 CD GLN A 8 10.157 -4.834 0.285 1.00 0.00 C ATOM 99 OE1 GLN A 8 10.083 -4.945 1.501 1.00 0.00 O ATOM 100 NE2 GLN A 8 9.734 -5.808 -0.509 1.00 0.00 N ATOM 0 H GLN A 8 9.448 -1.982 -3.480 1.00 0.00 H new ATOM 0 HA GLN A 8 8.349 -3.819 -1.467 1.00 0.00 H new ATOM 0 HB2 GLN A 8 10.292 -1.570 -0.952 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.215 -2.225 0.266 1.00 0.00 H new ATOM 0 HG2 GLN A 8 11.254 -3.868 -1.287 1.00 0.00 H new ATOM 0 HG3 GLN A 8 11.538 -3.190 0.304 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.800 -5.705 -1.522 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.342 -6.660 -0.107 1.00 0.00 H new ATOM 109 N ARG A 9 7.953 -0.544 -1.909 1.00 0.00 N ATOM 110 CA ARG A 9 7.041 0.584 -1.847 1.00 0.00 C ATOM 111 C ARG A 9 6.075 0.623 -3.019 1.00 0.00 C ATOM 112 O ARG A 9 6.368 1.109 -4.114 1.00 0.00 O ATOM 113 CB ARG A 9 7.846 1.861 -1.699 1.00 0.00 C ATOM 114 CG ARG A 9 7.083 2.924 -1.002 1.00 0.00 C ATOM 115 CD ARG A 9 7.805 4.252 -1.030 1.00 0.00 C ATOM 116 NE ARG A 9 9.255 4.153 -0.724 1.00 0.00 N ATOM 117 CZ ARG A 9 9.890 3.926 0.438 1.00 0.00 C ATOM 118 NH1 ARG A 9 9.276 3.928 1.612 1.00 0.00 N ATOM 119 NH2 ARG A 9 11.187 3.632 0.426 1.00 0.00 N ATOM 0 H ARG A 9 8.925 -0.254 -2.021 1.00 0.00 H new ATOM 0 HA ARG A 9 6.402 0.473 -0.971 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.761 1.650 -1.146 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.145 2.217 -2.685 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.105 3.034 -1.470 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.910 2.627 0.032 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.681 4.702 -2.015 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.337 4.925 -0.311 1.00 0.00 H new ATOM 0 HE ARG A 9 9.870 4.278 -1.528 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.273 4.108 1.663 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.806 3.750 2.465 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.690 3.581 -0.460 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.679 3.458 1.303 1.00 0.00 H new ATOM 133 N HIS A 10 4.865 0.186 -2.735 1.00 0.00 N ATOM 134 CA HIS A 10 3.905 -0.289 -3.734 1.00 0.00 C ATOM 135 C HIS A 10 2.530 0.288 -3.448 1.00 0.00 C ATOM 136 O HIS A 10 1.893 -0.077 -2.463 1.00 0.00 O ATOM 137 CB HIS A 10 3.814 -1.821 -3.782 1.00 0.00 C ATOM 138 CG HIS A 10 5.007 -2.589 -4.309 1.00 0.00 C ATOM 139 ND1 HIS A 10 5.271 -3.922 -4.071 1.00 0.00 N ATOM 140 CD2 HIS A 10 6.039 -2.105 -5.068 1.00 0.00 C ATOM 141 CE1 HIS A 10 6.438 -4.219 -4.666 1.00 0.00 C ATOM 142 NE2 HIS A 10 6.935 -3.149 -5.302 1.00 0.00 N ATOM 0 H HIS A 10 4.505 0.147 -1.782 1.00 0.00 H new ATOM 0 HA HIS A 10 4.263 0.051 -4.706 1.00 0.00 H new ATOM 0 HB2 HIS A 10 3.609 -2.175 -2.772 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.951 -2.085 -4.393 1.00 0.00 H new ATOM 0 HD1 HIS A 10 4.686 -4.566 -3.539 1.00 0.00 H new ATOM 0 HD2 HIS A 10 6.142 -1.091 -5.424 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.912 -5.189 -4.636 1.00 0.00 H new ATOM 150 N LYS A 11 2.095 1.200 -4.319 1.00 0.00 N ATOM 151 CA LYS A 11 0.861 1.956 -4.185 1.00 0.00 C ATOM 152 C LYS A 11 -0.277 1.152 -4.798 1.00 0.00 C ATOM 153 O LYS A 11 -0.338 0.988 -6.015 1.00 0.00 O ATOM 154 CB LYS A 11 0.990 3.320 -4.870 1.00 0.00 C ATOM 155 CG LYS A 11 1.764 4.368 -4.059 1.00 0.00 C ATOM 156 CD LYS A 11 3.254 4.099 -3.770 1.00 0.00 C ATOM 157 CE LYS A 11 4.097 3.991 -5.039 1.00 0.00 C ATOM 158 NZ LYS A 11 5.520 3.679 -4.764 1.00 0.00 N ATOM 0 H LYS A 11 2.614 1.436 -5.164 1.00 0.00 H new ATOM 0 HA LYS A 11 0.653 2.133 -3.130 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.485 3.184 -5.831 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.009 3.704 -5.077 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.692 5.319 -4.586 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.255 4.494 -3.103 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.648 4.901 -3.146 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.347 3.175 -3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.679 3.217 -5.682 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.036 4.930 -5.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.107 4.007 -5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.818 4.159 -3.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.634 2.652 -4.650 1.00 0.00 H new ATOM 172 N ILE A 12 -1.175 0.671 -3.946 1.00 0.00 N ATOM 173 CA ILE A 12 -2.373 -0.064 -4.320 1.00 0.00 C ATOM 174 C ILE A 12 -3.560 0.832 -3.973 1.00 0.00 C ATOM 175 O ILE A 12 -3.970 0.934 -2.823 1.00 0.00 O ATOM 176 CB ILE A 12 -2.415 -1.446 -3.629 1.00 0.00 C ATOM 177 CG1 ILE A 12 -1.194 -2.304 -4.039 1.00 0.00 C ATOM 178 CG2 ILE A 12 -3.747 -2.145 -3.969 1.00 0.00 C ATOM 179 CD1 ILE A 12 -1.030 -3.548 -3.163 1.00 0.00 C ATOM 0 H ILE A 12 -1.083 0.788 -2.937 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.395 -0.291 -5.386 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.360 -1.314 -2.548 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.301 -2.609 -5.080 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.290 -1.698 -3.976 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -3.780 -3.120 -3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -4.578 -1.535 -3.616 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.825 -2.274 -5.048 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.159 -4.114 -3.494 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.894 -3.246 -2.124 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.920 -4.171 -3.246 1.00 0.00 H new ATOM 191 N LEU A 13 -4.094 1.536 -4.965 1.00 0.00 N ATOM 192 CA LEU A 13 -5.297 2.325 -4.811 1.00 0.00 C ATOM 193 C LEU A 13 -6.479 1.393 -4.539 1.00 0.00 C ATOM 194 O LEU A 13 -6.887 0.648 -5.429 1.00 0.00 O ATOM 195 CB LEU A 13 -5.506 3.210 -6.043 1.00 0.00 C ATOM 196 CG LEU A 13 -6.633 4.243 -5.829 1.00 0.00 C ATOM 197 CD1 LEU A 13 -6.203 5.563 -6.467 1.00 0.00 C ATOM 198 CD2 LEU A 13 -7.980 3.797 -6.412 1.00 0.00 C ATOM 0 H LEU A 13 -3.696 1.571 -5.904 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.206 2.997 -3.957 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.577 3.730 -6.277 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.746 2.584 -6.902 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.786 4.353 -4.755 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.987 6.307 -6.327 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.283 5.912 -5.997 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.032 5.413 -7.533 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.729 4.567 -6.228 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.878 3.640 -7.486 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.292 2.867 -5.937 1.00 0.00 H new ATOM 210 N CYS A 14 -7.012 1.435 -3.317 1.00 0.00 N ATOM 211 CA CYS A 14 -8.283 0.798 -2.970 1.00 0.00 C ATOM 212 C CYS A 14 -9.357 1.871 -2.716 1.00 0.00 C ATOM 213 O CYS A 14 -9.086 3.068 -2.838 1.00 0.00 O ATOM 214 CB CYS A 14 -8.068 -0.143 -1.776 1.00 0.00 C ATOM 215 SG CYS A 14 -9.394 -1.382 -1.678 1.00 0.00 S ATOM 0 H CYS A 14 -6.570 1.916 -2.534 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.647 0.189 -3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.104 -0.643 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.037 0.436 -0.853 1.00 0.00 H new ATOM 0 HG CYS A 14 -8.983 -2.403 -0.987 1.00 0.00 H new ATOM 221 N VAL A 15 -10.585 1.462 -2.369 1.00 0.00 N ATOM 222 CA VAL A 15 -11.680 2.388 -2.092 1.00 0.00 C ATOM 223 C VAL A 15 -12.483 1.974 -0.857 1.00 0.00 C ATOM 224 O VAL A 15 -12.595 0.791 -0.513 1.00 0.00 O ATOM 225 CB VAL A 15 -12.598 2.585 -3.321 1.00 0.00 C ATOM 226 CG1 VAL A 15 -11.862 3.286 -4.473 1.00 0.00 C ATOM 227 CG2 VAL A 15 -13.221 1.275 -3.829 1.00 0.00 C ATOM 0 H VAL A 15 -10.842 0.480 -2.274 1.00 0.00 H new ATOM 0 HA VAL A 15 -11.222 3.353 -1.872 1.00 0.00 H new ATOM 0 HB VAL A 15 -13.411 3.223 -2.973 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -12.540 3.406 -5.318 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -11.517 4.266 -4.142 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -11.006 2.684 -4.778 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -13.853 1.484 -4.692 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -12.429 0.584 -4.118 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -13.823 0.828 -3.038 1.00 0.00 H new ATOM 237 N CYS A 16 -13.089 2.982 -0.227 1.00 0.00 N ATOM 238 CA CYS A 16 -14.165 2.827 0.735 1.00 0.00 C ATOM 239 C CYS A 16 -15.397 2.256 0.040 1.00 0.00 C ATOM 240 O CYS A 16 -15.967 2.895 -0.840 1.00 0.00 O ATOM 241 CB CYS A 16 -14.476 4.183 1.369 1.00 0.00 C ATOM 242 SG CYS A 16 -15.752 4.025 2.638 1.00 0.00 S ATOM 0 H CYS A 16 -12.831 3.957 -0.382 1.00 0.00 H new ATOM 0 HA CYS A 16 -13.863 2.135 1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -13.570 4.599 1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -14.807 4.881 0.600 1.00 0.00 H new ATOM 0 HG CYS A 16 -16.278 5.191 2.872 1.00 0.00 H new ATOM 247 N CYS A 17 -15.844 1.080 0.486 1.00 0.00 N ATOM 248 CA CYS A 17 -16.933 0.307 -0.113 1.00 0.00 C ATOM 249 C CYS A 17 -18.267 1.063 -0.231 1.00 0.00 C ATOM 250 O CYS A 17 -19.148 0.618 -0.965 1.00 0.00 O ATOM 251 CB CYS A 17 -17.155 -0.947 0.746 1.00 0.00 C ATOM 252 SG CYS A 17 -18.099 -2.183 -0.185 1.00 0.00 S ATOM 0 H CYS A 17 -15.442 0.623 1.305 1.00 0.00 H new ATOM 0 HA CYS A 17 -16.627 0.074 -1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -16.195 -1.364 1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -17.689 -0.682 1.658 1.00 0.00 H new ATOM 0 HG CYS A 17 -18.973 -1.584 -0.938 1.00 0.00 H new ATOM 258 N LYS A 18 -18.448 2.152 0.526 1.00 0.00 N ATOM 259 CA LYS A 18 -19.741 2.785 0.763 1.00 0.00 C ATOM 260 C LYS A 18 -19.780 4.271 0.413 1.00 0.00 C ATOM 261 O LYS A 18 -20.874 4.804 0.249 1.00 0.00 O ATOM 262 CB LYS A 18 -20.150 2.532 2.218 1.00 0.00 C ATOM 263 CG LYS A 18 -19.057 2.911 3.228 1.00 0.00 C ATOM 264 CD LYS A 18 -19.483 2.616 4.664 1.00 0.00 C ATOM 265 CE LYS A 18 -20.033 3.857 5.367 1.00 0.00 C ATOM 266 NZ LYS A 18 -21.476 4.082 5.176 1.00 0.00 N ATOM 0 H LYS A 18 -17.678 2.625 1.000 1.00 0.00 H new ATOM 0 HA LYS A 18 -20.463 2.330 0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -21.053 3.101 2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -20.399 1.478 2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -18.145 2.360 2.999 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -18.823 3.971 3.129 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -20.242 1.834 4.663 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -18.630 2.231 5.223 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -19.830 3.773 6.435 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -19.492 4.732 5.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -21.725 5.036 5.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -21.711 3.993 4.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -22.012 3.376 5.719 1.00 0.00 H new ATOM 280 N CYS A 19 -18.627 4.934 0.268 1.00 0.00 N ATOM 281 CA CYS A 19 -18.530 6.275 -0.275 1.00 0.00 C ATOM 282 C CYS A 19 -17.630 6.358 -1.515 1.00 0.00 C ATOM 283 O CYS A 19 -17.442 7.456 -2.031 1.00 0.00 O ATOM 284 CB CYS A 19 -18.057 7.218 0.829 1.00 0.00 C ATOM 285 SG CYS A 19 -16.333 7.076 1.363 1.00 0.00 S ATOM 0 H CYS A 19 -17.725 4.538 0.532 1.00 0.00 H new ATOM 0 HA CYS A 19 -19.519 6.577 -0.620 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -18.222 8.241 0.492 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -18.693 7.063 1.700 1.00 0.00 H new ATOM 290 N ASP A 20 -17.053 5.233 -1.970 1.00 0.00 N ATOM 291 CA ASP A 20 -16.057 5.140 -3.047 1.00 0.00 C ATOM 292 C ASP A 20 -14.812 6.004 -2.779 1.00 0.00 C ATOM 293 O ASP A 20 -14.052 6.344 -3.683 1.00 0.00 O ATOM 294 CB ASP A 20 -16.726 5.385 -4.407 1.00 0.00 C ATOM 295 CG ASP A 20 -15.836 4.972 -5.585 1.00 0.00 C ATOM 296 OD1 ASP A 20 -15.287 3.847 -5.517 1.00 0.00 O ATOM 297 OD2 ASP A 20 -15.770 5.750 -6.562 1.00 0.00 O ATOM 0 H ASP A 20 -17.281 4.320 -1.576 1.00 0.00 H new ATOM 0 HA ASP A 20 -15.663 4.124 -3.074 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -17.663 4.830 -4.452 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -16.977 6.442 -4.499 1.00 0.00 H new ATOM 302 N GLY A 21 -14.590 6.373 -1.510 1.00 0.00 N ATOM 303 CA GLY A 21 -13.504 7.258 -1.129 1.00 0.00 C ATOM 304 C GLY A 21 -12.169 6.595 -1.407 1.00 0.00 C ATOM 305 O GLY A 21 -11.931 5.445 -1.042 1.00 0.00 O ATOM 0 H GLY A 21 -15.163 6.061 -0.726 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -13.576 8.194 -1.683 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -13.582 7.507 -0.071 1.00 0.00 H new ATOM 309 N ARG A 22 -11.323 7.374 -2.062 1.00 0.00 N ATOM 310 CA ARG A 22 -10.052 6.990 -2.659 1.00 0.00 C ATOM 311 C ARG A 22 -9.031 6.727 -1.562 1.00 0.00 C ATOM 312 O ARG A 22 -8.639 7.673 -0.877 1.00 0.00 O ATOM 313 CB ARG A 22 -9.624 8.134 -3.595 1.00 0.00 C ATOM 314 CG ARG A 22 -8.342 7.880 -4.399 1.00 0.00 C ATOM 315 CD ARG A 22 -7.079 8.457 -3.741 1.00 0.00 C ATOM 316 NE ARG A 22 -5.953 8.460 -4.689 1.00 0.00 N ATOM 317 CZ ARG A 22 -4.671 8.699 -4.390 1.00 0.00 C ATOM 318 NH1 ARG A 22 -4.297 9.153 -3.197 1.00 0.00 N ATOM 319 NH2 ARG A 22 -3.710 8.446 -5.273 1.00 0.00 N ATOM 0 H ARG A 22 -11.521 8.365 -2.201 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.136 6.069 -3.236 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.437 8.334 -4.293 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.487 9.036 -2.999 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.214 6.806 -4.533 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.454 8.314 -5.393 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.274 9.473 -3.397 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.819 7.867 -2.862 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.170 8.261 -5.666 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.997 9.330 -2.476 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.310 9.324 -3.003 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.947 8.066 -6.189 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.736 8.632 -5.034 1.00 0.00 H new ATOM 333 N ILE A 23 -8.566 5.481 -1.418 1.00 0.00 N ATOM 334 CA ILE A 23 -7.469 5.158 -0.516 1.00 0.00 C ATOM 335 C ILE A 23 -6.255 4.789 -1.364 1.00 0.00 C ATOM 336 O ILE A 23 -6.364 3.982 -2.279 1.00 0.00 O ATOM 337 CB ILE A 23 -7.786 3.981 0.435 1.00 0.00 C ATOM 338 CG1 ILE A 23 -9.254 3.697 0.787 1.00 0.00 C ATOM 339 CG2 ILE A 23 -6.941 4.153 1.706 1.00 0.00 C ATOM 340 CD1 ILE A 23 -10.019 4.732 1.603 1.00 0.00 C ATOM 0 H ILE A 23 -8.940 4.677 -1.922 1.00 0.00 H new ATOM 0 HA ILE A 23 -7.287 6.032 0.110 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.526 3.090 -0.137 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.795 3.545 -0.147 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.288 2.754 1.332 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.147 3.333 2.394 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.883 4.148 1.443 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -7.192 5.100 2.184 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.039 4.384 1.767 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.525 4.875 2.564 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.041 5.678 1.062 1.00 0.00 H new ATOM 352 N GLU A 24 -5.082 5.314 -1.027 1.00 0.00 N ATOM 353 CA GLU A 24 -3.821 4.958 -1.673 1.00 0.00 C ATOM 354 C GLU A 24 -3.033 4.078 -0.715 1.00 0.00 C ATOM 355 O GLU A 24 -2.340 4.578 0.174 1.00 0.00 O ATOM 356 CB GLU A 24 -3.096 6.234 -2.105 1.00 0.00 C ATOM 357 CG GLU A 24 -1.731 5.986 -2.768 1.00 0.00 C ATOM 358 CD GLU A 24 -1.069 7.268 -3.302 1.00 0.00 C ATOM 359 OE1 GLU A 24 -1.777 8.296 -3.464 1.00 0.00 O ATOM 360 OE2 GLU A 24 0.139 7.193 -3.605 1.00 0.00 O ATOM 0 H GLU A 24 -4.977 6.009 -0.287 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.970 4.381 -2.586 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.731 6.783 -2.800 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.954 6.872 -1.232 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.064 5.516 -2.045 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.857 5.282 -3.590 1.00 0.00 H new ATOM 367 N LEU A 25 -3.185 2.756 -0.851 1.00 0.00 N ATOM 368 CA LEU A 25 -2.510 1.823 0.030 1.00 0.00 C ATOM 369 C LEU A 25 -1.064 1.680 -0.447 1.00 0.00 C ATOM 370 O LEU A 25 -0.771 0.739 -1.184 1.00 0.00 O ATOM 371 CB LEU A 25 -3.204 0.445 0.104 1.00 0.00 C ATOM 372 CG LEU A 25 -4.733 0.440 0.237 1.00 0.00 C ATOM 373 CD1 LEU A 25 -5.199 -1.018 0.251 1.00 0.00 C ATOM 374 CD2 LEU A 25 -5.196 1.147 1.511 1.00 0.00 C ATOM 0 H LEU A 25 -3.770 2.318 -1.563 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.546 2.221 1.044 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.940 -0.115 -0.793 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.789 -0.098 0.953 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.166 0.982 -0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.284 -1.052 0.345 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.900 -1.505 -0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.745 -1.537 1.095 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.284 1.121 1.567 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.776 0.642 2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.858 2.183 1.495 1.00 0.00 H new ATOM 386 N THR A 26 -0.149 2.591 -0.081 1.00 0.00 N ATOM 387 CA THR A 26 1.261 2.220 -0.204 1.00 0.00 C ATOM 388 C THR A 26 1.602 1.236 0.898 1.00 0.00 C ATOM 389 O THR A 26 1.760 1.610 2.058 1.00 0.00 O ATOM 390 CB THR A 26 2.302 3.330 -0.418 1.00 0.00 C ATOM 391 OG1 THR A 26 3.496 2.716 -0.886 1.00 0.00 O ATOM 392 CG2 THR A 26 2.722 4.212 0.745 1.00 0.00 C ATOM 0 H THR A 26 -0.342 3.526 0.278 1.00 0.00 H new ATOM 0 HA THR A 26 1.350 1.745 -1.181 1.00 0.00 H new ATOM 0 HB THR A 26 1.784 4.007 -1.098 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.648 1.881 -0.396 1.00 0.00 H new ATOM 0 HG21 THR A 26 3.462 4.936 0.404 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.851 4.740 1.134 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.154 3.594 1.532 1.00 0.00 H new ATOM 400 N VAL A 27 1.699 -0.035 0.512 1.00 0.00 N ATOM 401 CA VAL A 27 2.451 -0.984 1.315 1.00 0.00 C ATOM 402 C VAL A 27 3.934 -0.766 0.986 1.00 0.00 C ATOM 403 O VAL A 27 4.279 -0.034 0.047 1.00 0.00 O ATOM 404 CB VAL A 27 1.968 -2.437 1.091 1.00 0.00 C ATOM 405 CG1 VAL A 27 0.516 -2.584 1.570 1.00 0.00 C ATOM 406 CG2 VAL A 27 2.093 -2.929 -0.360 1.00 0.00 C ATOM 0 H VAL A 27 1.276 -0.421 -0.332 1.00 0.00 H new ATOM 0 HA VAL A 27 2.291 -0.816 2.380 1.00 0.00 H new ATOM 0 HB VAL A 27 2.634 -3.068 1.679 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.182 -3.609 1.410 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.457 -2.345 2.632 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.123 -1.902 1.009 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.733 -3.956 -0.428 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.497 -2.291 -1.013 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.138 -2.890 -0.669 1.00 0.00 H new ATOM 416 N GLU A 28 4.801 -1.433 1.747 1.00 0.00 N ATOM 417 CA GLU A 28 6.184 -1.701 1.395 1.00 0.00 C ATOM 418 C GLU A 28 6.344 -3.208 1.546 1.00 0.00 C ATOM 419 O GLU A 28 6.491 -3.695 2.664 1.00 0.00 O ATOM 420 CB GLU A 28 7.160 -0.865 2.236 1.00 0.00 C ATOM 421 CG GLU A 28 7.307 0.521 1.619 1.00 0.00 C ATOM 422 CD GLU A 28 7.884 1.605 2.523 1.00 0.00 C ATOM 423 OE1 GLU A 28 9.080 1.532 2.889 1.00 0.00 O ATOM 424 OE2 GLU A 28 7.201 2.651 2.642 1.00 0.00 O ATOM 0 H GLU A 28 4.544 -1.813 2.658 1.00 0.00 H new ATOM 0 HA GLU A 28 6.427 -1.402 0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.795 -0.782 3.260 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.131 -1.358 2.283 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.942 0.437 0.737 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.326 0.848 1.275 1.00 0.00 H new ATOM 431 N SER A 29 6.163 -3.949 0.445 1.00 0.00 N ATOM 432 CA SER A 29 6.022 -5.400 0.487 1.00 0.00 C ATOM 433 C SER A 29 6.366 -6.030 -0.864 1.00 0.00 C ATOM 434 O SER A 29 6.548 -5.323 -1.853 1.00 0.00 O ATOM 435 CB SER A 29 4.580 -5.737 0.877 1.00 0.00 C ATOM 436 OG SER A 29 4.513 -7.058 1.354 1.00 0.00 O ATOM 0 H SER A 29 6.111 -3.556 -0.495 1.00 0.00 H new ATOM 0 HA SER A 29 6.716 -5.806 1.223 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.230 -5.046 1.643 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.923 -5.618 0.015 1.00 0.00 H new ATOM 0 HG SER A 29 3.639 -7.212 1.769 1.00 0.00 H new ATOM 442 N SER A 30 6.443 -7.363 -0.920 1.00 0.00 N ATOM 443 CA SER A 30 6.784 -8.080 -2.145 1.00 0.00 C ATOM 444 C SER A 30 5.674 -7.964 -3.197 1.00 0.00 C ATOM 445 O SER A 30 4.527 -7.624 -2.898 1.00 0.00 O ATOM 446 CB SER A 30 7.055 -9.559 -1.831 1.00 0.00 C ATOM 447 OG SER A 30 7.619 -10.186 -2.967 1.00 0.00 O ATOM 0 H SER A 30 6.271 -7.970 -0.119 1.00 0.00 H new ATOM 0 HA SER A 30 7.684 -7.624 -2.557 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.733 -9.643 -0.982 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.128 -10.058 -1.550 1.00 0.00 H new ATOM 0 HG SER A 30 7.324 -11.120 -3.005 1.00 0.00 H new ATOM 453 N ALA A 31 6.018 -8.349 -4.430 1.00 0.00 N ATOM 454 CA ALA A 31 5.085 -8.581 -5.521 1.00 0.00 C ATOM 455 C ALA A 31 4.098 -9.707 -5.183 1.00 0.00 C ATOM 456 O ALA A 31 2.952 -9.658 -5.617 1.00 0.00 O ATOM 457 CB ALA A 31 5.873 -8.930 -6.788 1.00 0.00 C ATOM 0 H ALA A 31 6.989 -8.511 -4.698 1.00 0.00 H new ATOM 0 HA ALA A 31 4.504 -7.673 -5.684 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.180 -9.105 -7.611 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.537 -8.104 -7.043 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.464 -9.829 -6.613 1.00 0.00 H new ATOM 463 N GLU A 32 4.526 -10.714 -4.410 1.00 0.00 N ATOM 464 CA GLU A 32 3.709 -11.874 -4.049 1.00 0.00 C ATOM 465 C GLU A 32 2.569 -11.445 -3.119 1.00 0.00 C ATOM 466 O GLU A 32 1.402 -11.790 -3.331 1.00 0.00 O ATOM 467 CB GLU A 32 4.576 -12.920 -3.329 1.00 0.00 C ATOM 468 CG GLU A 32 5.778 -13.426 -4.147 1.00 0.00 C ATOM 469 CD GLU A 32 7.014 -13.578 -3.256 1.00 0.00 C ATOM 470 OE1 GLU A 32 7.497 -12.514 -2.787 1.00 0.00 O ATOM 471 OE2 GLU A 32 7.456 -14.726 -3.054 1.00 0.00 O ATOM 0 H GLU A 32 5.465 -10.743 -4.013 1.00 0.00 H new ATOM 0 HA GLU A 32 3.293 -12.305 -4.960 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.942 -12.490 -2.397 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.950 -13.771 -3.063 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.534 -14.384 -4.606 1.00 0.00 H new ATOM 0 HG3 GLU A 32 5.992 -12.729 -4.958 1.00 0.00 H new ATOM 478 N ASP A 33 2.925 -10.683 -2.082 1.00 0.00 N ATOM 479 CA ASP A 33 2.003 -10.116 -1.116 1.00 0.00 C ATOM 480 C ASP A 33 1.137 -9.055 -1.787 1.00 0.00 C ATOM 481 O ASP A 33 -0.083 -9.121 -1.661 1.00 0.00 O ATOM 482 CB ASP A 33 2.788 -9.537 0.058 1.00 0.00 C ATOM 483 CG ASP A 33 1.870 -8.812 1.043 1.00 0.00 C ATOM 484 OD1 ASP A 33 0.861 -9.419 1.460 1.00 0.00 O ATOM 485 OD2 ASP A 33 2.220 -7.654 1.374 1.00 0.00 O ATOM 0 H ASP A 33 3.897 -10.440 -1.892 1.00 0.00 H new ATOM 0 HA ASP A 33 1.342 -10.893 -0.733 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.317 -10.338 0.574 1.00 0.00 H new ATOM 0 HB3 ASP A 33 3.543 -8.845 -0.314 1.00 0.00 H new ATOM 490 N LEU A 34 1.737 -8.147 -2.577 1.00 0.00 N ATOM 491 CA LEU A 34 0.988 -7.220 -3.427 1.00 0.00 C ATOM 492 C LEU A 34 -0.062 -7.973 -4.231 1.00 0.00 C ATOM 493 O LEU A 34 -1.225 -7.582 -4.209 1.00 0.00 O ATOM 494 CB LEU A 34 1.926 -6.423 -4.350 1.00 0.00 C ATOM 495 CG LEU A 34 1.191 -5.633 -5.466 1.00 0.00 C ATOM 496 CD1 LEU A 34 1.806 -4.243 -5.617 1.00 0.00 C ATOM 497 CD2 LEU A 34 1.263 -6.322 -6.838 1.00 0.00 C ATOM 0 H LEU A 34 2.749 -8.040 -2.640 1.00 0.00 H new ATOM 0 HA LEU A 34 0.480 -6.502 -2.783 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.506 -5.725 -3.746 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.635 -7.110 -4.812 1.00 0.00 H new ATOM 0 HG LEU A 34 0.147 -5.580 -5.158 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.283 -3.697 -6.402 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.715 -3.701 -4.676 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.859 -4.338 -5.881 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.731 -5.721 -7.575 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.306 -6.426 -7.139 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.804 -7.308 -6.774 1.00 0.00 H new ATOM 509 N ARG A 35 0.323 -9.043 -4.936 1.00 0.00 N ATOM 510 CA ARG A 35 -0.609 -9.793 -5.762 1.00 0.00 C ATOM 511 C ARG A 35 -1.710 -10.324 -4.871 1.00 0.00 C ATOM 512 O ARG A 35 -2.877 -10.079 -5.152 1.00 0.00 O ATOM 513 CB ARG A 35 0.081 -10.939 -6.523 1.00 0.00 C ATOM 514 CG ARG A 35 -0.959 -11.629 -7.416 1.00 0.00 C ATOM 515 CD ARG A 35 -0.486 -12.860 -8.187 1.00 0.00 C ATOM 516 NE ARG A 35 -1.683 -13.539 -8.705 1.00 0.00 N ATOM 517 CZ ARG A 35 -1.797 -14.645 -9.438 1.00 0.00 C ATOM 518 NH1 ARG A 35 -0.724 -15.319 -9.857 1.00 0.00 N ATOM 519 NH2 ARG A 35 -3.030 -15.050 -9.735 1.00 0.00 N ATOM 0 H ARG A 35 1.277 -9.404 -4.946 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.023 -9.129 -6.521 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.901 -10.552 -7.127 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.511 -11.654 -5.822 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.804 -11.921 -6.793 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.330 -10.898 -8.135 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.175 -12.571 -9.004 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.082 -13.525 -7.537 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.567 -13.091 -8.464 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.211 -14.990 -9.617 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.839 -16.164 -10.417 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.835 -14.519 -9.403 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -3.170 -15.892 -10.294 1.00 0.00 H new ATOM 533 N THR A 36 -1.335 -11.067 -3.836 1.00 0.00 N ATOM 534 CA THR A 36 -2.259 -11.748 -2.940 1.00 0.00 C ATOM 535 C THR A 36 -3.288 -10.753 -2.390 1.00 0.00 C ATOM 536 O THR A 36 -4.505 -10.956 -2.527 1.00 0.00 O ATOM 537 CB THR A 36 -1.452 -12.434 -1.818 1.00 0.00 C ATOM 538 OG1 THR A 36 -0.470 -13.286 -2.377 1.00 0.00 O ATOM 539 CG2 THR A 36 -2.343 -13.264 -0.887 1.00 0.00 C ATOM 0 H THR A 36 -0.356 -11.215 -3.592 1.00 0.00 H new ATOM 0 HA THR A 36 -2.815 -12.516 -3.478 1.00 0.00 H new ATOM 0 HB THR A 36 -0.986 -11.641 -1.234 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.364 -12.786 -2.503 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.730 -13.727 -0.114 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.086 -12.616 -0.421 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.848 -14.040 -1.463 1.00 0.00 H new ATOM 547 N LEU A 37 -2.788 -9.651 -1.816 1.00 0.00 N ATOM 548 CA LEU A 37 -3.626 -8.626 -1.219 1.00 0.00 C ATOM 549 C LEU A 37 -4.490 -7.959 -2.297 1.00 0.00 C ATOM 550 O LEU A 37 -5.662 -7.677 -2.047 1.00 0.00 O ATOM 551 CB LEU A 37 -2.802 -7.687 -0.313 1.00 0.00 C ATOM 552 CG LEU A 37 -2.208 -6.404 -0.933 1.00 0.00 C ATOM 553 CD1 LEU A 37 -3.234 -5.258 -0.922 1.00 0.00 C ATOM 554 CD2 LEU A 37 -0.971 -5.967 -0.136 1.00 0.00 C ATOM 0 H LEU A 37 -1.789 -9.453 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.344 -9.068 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.437 -7.389 0.522 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.978 -8.266 0.104 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.935 -6.625 -1.965 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.789 -4.367 -1.364 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.112 -5.550 -1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.530 -5.044 0.105 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.555 -5.061 -0.577 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.255 -5.770 0.898 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.223 -6.759 -0.162 1.00 0.00 H new ATOM 566 N GLN A 38 -3.960 -7.803 -3.519 1.00 0.00 N ATOM 567 CA GLN A 38 -4.736 -7.378 -4.673 1.00 0.00 C ATOM 568 C GLN A 38 -5.850 -8.389 -4.938 1.00 0.00 C ATOM 569 O GLN A 38 -6.969 -7.948 -5.120 1.00 0.00 O ATOM 570 CB GLN A 38 -3.861 -7.177 -5.927 1.00 0.00 C ATOM 571 CG GLN A 38 -4.528 -6.314 -7.006 1.00 0.00 C ATOM 572 CD GLN A 38 -4.372 -4.825 -6.710 1.00 0.00 C ATOM 573 OE1 GLN A 38 -5.321 -4.150 -6.337 1.00 0.00 O ATOM 574 NE2 GLN A 38 -3.166 -4.290 -6.863 1.00 0.00 N ATOM 0 H GLN A 38 -2.976 -7.971 -3.726 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.174 -6.406 -4.445 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.919 -6.714 -5.633 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -3.618 -8.151 -6.351 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -4.088 -6.541 -7.977 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -5.587 -6.564 -7.070 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.387 -4.870 -7.175 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.019 -3.300 -6.668 1.00 0.00 H new ATOM 583 N GLN A 39 -5.601 -9.712 -4.949 1.00 0.00 N ATOM 584 CA GLN A 39 -6.617 -10.722 -5.242 1.00 0.00 C ATOM 585 C GLN A 39 -7.786 -10.578 -4.272 1.00 0.00 C ATOM 586 O GLN A 39 -8.938 -10.604 -4.697 1.00 0.00 O ATOM 587 CB GLN A 39 -6.144 -12.182 -5.199 1.00 0.00 C ATOM 588 CG GLN A 39 -4.809 -12.550 -5.837 1.00 0.00 C ATOM 589 CD GLN A 39 -4.568 -12.173 -7.295 1.00 0.00 C ATOM 590 OE1 GLN A 39 -4.379 -13.027 -8.165 1.00 0.00 O ATOM 591 NE2 GLN A 39 -4.406 -10.889 -7.564 1.00 0.00 N ATOM 0 H GLN A 39 -4.681 -10.105 -4.753 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.900 -10.524 -6.276 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.101 -12.482 -4.152 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.914 -12.790 -5.674 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.020 -12.091 -5.242 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.687 -13.630 -5.750 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.565 -10.192 -6.837 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.122 -10.596 -8.499 1.00 0.00 H new ATOM 600 N LEU A 40 -7.502 -10.433 -2.968 1.00 0.00 N ATOM 601 CA LEU A 40 -8.597 -10.304 -2.000 1.00 0.00 C ATOM 602 C LEU A 40 -9.343 -8.974 -2.096 1.00 0.00 C ATOM 603 O LEU A 40 -10.578 -8.965 -2.047 1.00 0.00 O ATOM 604 CB LEU A 40 -8.172 -10.593 -0.559 1.00 0.00 C ATOM 605 CG LEU A 40 -6.782 -10.145 -0.082 1.00 0.00 C ATOM 606 CD1 LEU A 40 -6.855 -8.824 0.685 1.00 0.00 C ATOM 607 CD2 LEU A 40 -6.156 -11.222 0.807 1.00 0.00 C ATOM 0 H LEU A 40 -6.562 -10.403 -2.573 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.301 -11.084 -2.288 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.909 -10.132 0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.239 -11.670 -0.407 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.161 -9.995 -0.965 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.855 -8.535 1.008 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.265 -8.049 0.037 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.498 -8.945 1.557 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.171 -10.893 1.139 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.793 -11.393 1.675 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.057 -12.149 0.241 1.00 0.00 H new ATOM 619 N PHE A 41 -8.608 -7.870 -2.234 1.00 0.00 N ATOM 620 CA PHE A 41 -9.235 -6.556 -2.440 1.00 0.00 C ATOM 621 C PHE A 41 -9.946 -6.447 -3.807 1.00 0.00 C ATOM 622 O PHE A 41 -10.872 -5.656 -3.956 1.00 0.00 O ATOM 623 CB PHE A 41 -8.258 -5.388 -2.193 1.00 0.00 C ATOM 624 CG PHE A 41 -8.073 -5.012 -0.725 1.00 0.00 C ATOM 625 CD1 PHE A 41 -9.116 -4.381 -0.018 1.00 0.00 C ATOM 626 CD2 PHE A 41 -6.860 -5.262 -0.057 1.00 0.00 C ATOM 627 CE1 PHE A 41 -8.977 -4.078 1.347 1.00 0.00 C ATOM 628 CE2 PHE A 41 -6.706 -4.939 1.304 1.00 0.00 C ATOM 629 CZ PHE A 41 -7.773 -4.363 2.012 1.00 0.00 C ATOM 0 H PHE A 41 -7.588 -7.854 -2.208 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.013 -6.470 -1.681 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -7.287 -5.650 -2.612 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.614 -4.513 -2.736 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -10.032 -4.128 -0.531 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.037 -5.707 -0.596 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -9.797 -3.626 1.885 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -5.768 -5.134 1.803 1.00 0.00 H new ATOM 0 HZ PHE A 41 -7.668 -4.140 3.064 1.00 0.00 H new ATOM 639 N LEU A 42 -9.552 -7.257 -4.794 1.00 0.00 N ATOM 640 CA LEU A 42 -10.205 -7.420 -6.091 1.00 0.00 C ATOM 641 C LEU A 42 -11.441 -8.316 -5.970 1.00 0.00 C ATOM 642 O LEU A 42 -12.413 -8.102 -6.689 1.00 0.00 O ATOM 643 CB LEU A 42 -9.174 -8.036 -7.056 1.00 0.00 C ATOM 644 CG LEU A 42 -9.637 -8.373 -8.479 1.00 0.00 C ATOM 645 CD1 LEU A 42 -9.971 -7.099 -9.259 1.00 0.00 C ATOM 646 CD2 LEU A 42 -8.499 -9.137 -9.177 1.00 0.00 C ATOM 0 H LEU A 42 -8.725 -7.847 -4.702 1.00 0.00 H new ATOM 0 HA LEU A 42 -10.546 -6.455 -6.467 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -8.333 -7.347 -7.132 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.795 -8.952 -6.602 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.540 -8.982 -8.440 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.297 -7.363 -10.265 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -10.769 -6.559 -8.749 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -9.085 -6.466 -9.319 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.801 -9.390 -10.193 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -7.607 -8.512 -9.209 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.282 -10.051 -8.624 1.00 0.00 H new ATOM 658 N SER A 43 -11.397 -9.317 -5.081 1.00 0.00 N ATOM 659 CA SER A 43 -12.493 -10.243 -4.833 1.00 0.00 C ATOM 660 C SER A 43 -13.672 -9.510 -4.203 1.00 0.00 C ATOM 661 O SER A 43 -14.756 -9.437 -4.781 1.00 0.00 O ATOM 662 CB SER A 43 -11.989 -11.380 -3.924 1.00 0.00 C ATOM 663 OG SER A 43 -13.027 -12.202 -3.421 1.00 0.00 O ATOM 0 H SER A 43 -10.576 -9.504 -4.505 1.00 0.00 H new ATOM 0 HA SER A 43 -12.839 -10.671 -5.774 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.286 -11.997 -4.483 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.439 -10.949 -3.087 1.00 0.00 H new ATOM 0 HG SER A 43 -13.510 -11.724 -2.715 1.00 0.00 H new ATOM 669 N THR A 44 -13.468 -9.054 -2.967 1.00 0.00 N ATOM 670 CA THR A 44 -14.533 -8.739 -2.040 1.00 0.00 C ATOM 671 C THR A 44 -14.090 -7.759 -0.957 1.00 0.00 C ATOM 672 O THR A 44 -14.831 -6.827 -0.628 1.00 0.00 O ATOM 673 CB THR A 44 -15.070 -10.035 -1.383 1.00 0.00 C ATOM 674 OG1 THR A 44 -14.063 -11.036 -1.258 1.00 0.00 O ATOM 675 CG2 THR A 44 -16.239 -10.653 -2.152 1.00 0.00 C ATOM 0 H THR A 44 -12.537 -8.893 -2.583 1.00 0.00 H new ATOM 0 HA THR A 44 -15.325 -8.259 -2.614 1.00 0.00 H new ATOM 0 HB THR A 44 -15.410 -9.718 -0.397 1.00 0.00 H new ATOM 0 HG1 THR A 44 -14.446 -11.834 -0.838 1.00 0.00 H new ATOM 0 HG21 THR A 44 -16.572 -11.558 -1.643 1.00 0.00 H new ATOM 0 HG22 THR A 44 -17.062 -9.940 -2.198 1.00 0.00 H new ATOM 0 HG23 THR A 44 -15.918 -10.903 -3.163 1.00 0.00 H new ATOM 683 N LEU A 45 -12.903 -7.981 -0.374 1.00 0.00 N ATOM 684 CA LEU A 45 -12.412 -7.137 0.707 1.00 0.00 C ATOM 685 C LEU A 45 -12.349 -5.697 0.197 1.00 0.00 C ATOM 686 O LEU A 45 -12.003 -5.462 -0.956 1.00 0.00 O ATOM 687 CB LEU A 45 -11.051 -7.646 1.214 1.00 0.00 C ATOM 688 CG LEU A 45 -10.716 -7.124 2.626 1.00 0.00 C ATOM 689 CD1 LEU A 45 -11.588 -7.791 3.700 1.00 0.00 C ATOM 690 CD2 LEU A 45 -9.254 -7.416 2.969 1.00 0.00 C ATOM 0 H LEU A 45 -12.272 -8.738 -0.637 1.00 0.00 H new ATOM 0 HA LEU A 45 -13.087 -7.173 1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -11.055 -8.736 1.224 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -10.269 -7.336 0.520 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.906 -6.051 2.617 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -11.322 -7.397 4.681 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -12.638 -7.582 3.497 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -11.423 -8.868 3.685 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -9.033 -7.042 3.969 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -9.081 -8.492 2.938 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.605 -6.923 2.245 1.00 0.00 H new ATOM 702 N SER A 46 -12.745 -4.733 1.025 1.00 0.00 N ATOM 703 CA SER A 46 -12.891 -3.338 0.640 1.00 0.00 C ATOM 704 C SER A 46 -12.488 -2.487 1.844 1.00 0.00 C ATOM 705 O SER A 46 -12.437 -2.997 2.967 1.00 0.00 O ATOM 706 CB SER A 46 -14.340 -3.092 0.211 1.00 0.00 C ATOM 707 OG SER A 46 -14.739 -3.914 -0.873 1.00 0.00 O ATOM 0 H SER A 46 -12.977 -4.907 2.003 1.00 0.00 H new ATOM 0 HA SER A 46 -12.254 -3.074 -0.204 1.00 0.00 H new ATOM 0 HB2 SER A 46 -15.001 -3.271 1.059 1.00 0.00 H new ATOM 0 HB3 SER A 46 -14.458 -2.045 -0.070 1.00 0.00 H new ATOM 0 HG SER A 46 -14.766 -4.849 -0.582 1.00 0.00 H new ATOM 713 N PHE A 47 -12.188 -1.202 1.631 1.00 0.00 N ATOM 714 CA PHE A 47 -11.380 -0.433 2.575 1.00 0.00 C ATOM 715 C PHE A 47 -12.173 0.742 3.140 1.00 0.00 C ATOM 716 O PHE A 47 -11.904 1.899 2.815 1.00 0.00 O ATOM 717 CB PHE A 47 -10.072 -0.012 1.884 1.00 0.00 C ATOM 718 CG PHE A 47 -8.881 0.038 2.822 1.00 0.00 C ATOM 719 CD1 PHE A 47 -8.792 1.044 3.800 1.00 0.00 C ATOM 720 CD2 PHE A 47 -7.882 -0.953 2.752 1.00 0.00 C ATOM 721 CE1 PHE A 47 -7.723 1.056 4.713 1.00 0.00 C ATOM 722 CE2 PHE A 47 -6.818 -0.949 3.670 1.00 0.00 C ATOM 723 CZ PHE A 47 -6.738 0.055 4.651 1.00 0.00 C ATOM 0 H PHE A 47 -12.494 -0.675 0.813 1.00 0.00 H new ATOM 0 HA PHE A 47 -11.116 -1.047 3.436 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -9.858 -0.709 1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -10.209 0.970 1.431 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -9.549 1.812 3.850 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -7.934 -1.718 1.991 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -7.659 1.833 5.461 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -6.061 -1.718 3.622 1.00 0.00 H new ATOM 0 HZ PHE A 47 -5.920 0.057 5.356 1.00 0.00 H new ATOM 733 N VAL A 48 -13.192 0.460 3.960 1.00 0.00 N ATOM 734 CA VAL A 48 -14.033 1.507 4.512 1.00 0.00 C ATOM 735 C VAL A 48 -13.191 2.436 5.386 1.00 0.00 C ATOM 736 O VAL A 48 -12.627 2.031 6.402 1.00 0.00 O ATOM 737 CB VAL A 48 -15.321 0.986 5.185 1.00 0.00 C ATOM 738 CG1 VAL A 48 -16.199 0.268 4.148 1.00 0.00 C ATOM 739 CG2 VAL A 48 -15.110 0.059 6.389 1.00 0.00 C ATOM 0 H VAL A 48 -13.447 -0.484 4.250 1.00 0.00 H new ATOM 0 HA VAL A 48 -14.423 2.101 3.685 1.00 0.00 H new ATOM 0 HB VAL A 48 -15.807 1.877 5.581 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -17.106 -0.097 4.630 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -16.465 0.964 3.353 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -15.649 -0.573 3.725 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -16.078 -0.248 6.786 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -14.550 -0.822 6.076 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -14.553 0.588 7.162 1.00 0.00 H new ATOM 749 N CYS A 49 -13.053 3.676 4.920 1.00 0.00 N ATOM 750 CA CYS A 49 -12.263 4.709 5.568 1.00 0.00 C ATOM 751 C CYS A 49 -12.768 4.947 7.003 1.00 0.00 C ATOM 752 O CYS A 49 -13.957 4.753 7.270 1.00 0.00 O ATOM 753 CB CYS A 49 -12.316 5.981 4.707 1.00 0.00 C ATOM 754 SG CYS A 49 -13.974 6.566 4.253 1.00 0.00 S ATOM 0 H CYS A 49 -13.500 3.993 4.060 1.00 0.00 H new ATOM 0 HA CYS A 49 -11.222 4.397 5.653 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -11.804 6.780 5.243 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -11.753 5.800 3.791 1.00 0.00 H new ATOM 759 N PRO A 50 -11.915 5.410 7.936 1.00 0.00 N ATOM 760 CA PRO A 50 -12.274 5.492 9.351 1.00 0.00 C ATOM 761 C PRO A 50 -13.428 6.467 9.624 1.00 0.00 C ATOM 762 O PRO A 50 -14.183 6.266 10.578 1.00 0.00 O ATOM 763 CB PRO A 50 -10.987 5.872 10.090 1.00 0.00 C ATOM 764 CG PRO A 50 -10.111 6.508 9.011 1.00 0.00 C ATOM 765 CD PRO A 50 -10.513 5.751 7.747 1.00 0.00 C ATOM 0 HA PRO A 50 -12.660 4.536 9.706 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -11.186 6.569 10.904 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -10.507 4.998 10.529 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -10.300 7.577 8.917 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -9.050 6.390 9.232 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -10.374 6.367 6.858 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -9.905 4.856 7.614 1.00 0.00 H new ATOM 773 N TRP A 51 -13.624 7.476 8.764 1.00 0.00 N ATOM 774 CA TRP A 51 -14.813 8.315 8.799 1.00 0.00 C ATOM 775 C TRP A 51 -16.060 7.459 8.566 1.00 0.00 C ATOM 776 O TRP A 51 -16.978 7.476 9.384 1.00 0.00 O ATOM 777 CB TRP A 51 -14.709 9.446 7.768 1.00 0.00 C ATOM 778 CG TRP A 51 -15.909 10.345 7.738 1.00 0.00 C ATOM 779 CD1 TRP A 51 -16.176 11.334 8.622 1.00 0.00 C ATOM 780 CD2 TRP A 51 -17.053 10.304 6.830 1.00 0.00 C ATOM 781 NE1 TRP A 51 -17.411 11.886 8.340 1.00 0.00 N ATOM 782 CE2 TRP A 51 -18.009 11.269 7.262 1.00 0.00 C ATOM 783 CE3 TRP A 51 -17.387 9.537 5.695 1.00 0.00 C ATOM 784 CZ2 TRP A 51 -19.250 11.435 6.627 1.00 0.00 C ATOM 785 CZ3 TRP A 51 -18.624 9.700 5.041 1.00 0.00 C ATOM 786 CH2 TRP A 51 -19.558 10.640 5.510 1.00 0.00 C ATOM 0 H TRP A 51 -12.961 7.727 8.030 1.00 0.00 H new ATOM 0 HA TRP A 51 -14.894 8.777 9.783 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -13.824 10.043 7.985 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -14.566 9.012 6.778 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -15.524 11.644 9.425 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -17.828 12.655 8.865 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -16.681 8.811 5.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -19.958 12.164 6.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -18.856 9.099 4.174 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -20.510 10.751 5.013 1.00 0.00 H new ATOM 797 N CYS A 52 -16.088 6.681 7.482 1.00 0.00 N ATOM 798 CA CYS A 52 -17.193 5.789 7.166 1.00 0.00 C ATOM 799 C CYS A 52 -17.376 4.709 8.230 1.00 0.00 C ATOM 800 O CYS A 52 -18.516 4.379 8.544 1.00 0.00 O ATOM 801 CB CYS A 52 -16.955 5.168 5.792 1.00 0.00 C ATOM 802 SG CYS A 52 -17.504 6.244 4.449 1.00 0.00 S ATOM 0 H CYS A 52 -15.334 6.656 6.795 1.00 0.00 H new ATOM 0 HA CYS A 52 -18.115 6.370 7.150 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -15.893 4.953 5.672 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -17.482 4.216 5.730 1.00 0.00 H new ATOM 807 N ALA A 53 -16.288 4.190 8.809 1.00 0.00 N ATOM 808 CA ALA A 53 -16.372 3.253 9.924 1.00 0.00 C ATOM 809 C ALA A 53 -17.049 3.896 11.143 1.00 0.00 C ATOM 810 O ALA A 53 -17.824 3.238 11.832 1.00 0.00 O ATOM 811 CB ALA A 53 -14.973 2.744 10.285 1.00 0.00 C ATOM 0 H ALA A 53 -15.335 4.408 8.518 1.00 0.00 H new ATOM 0 HA ALA A 53 -16.987 2.407 9.616 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -15.044 2.045 11.118 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -14.536 2.239 9.424 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -14.342 3.586 10.570 1.00 0.00 H new ATOM 817 N THR A 54 -16.764 5.178 11.401 1.00 0.00 N ATOM 818 CA THR A 54 -17.315 5.934 12.522 1.00 0.00 C ATOM 819 C THR A 54 -18.788 6.301 12.281 1.00 0.00 C ATOM 820 O THR A 54 -19.593 6.232 13.207 1.00 0.00 O ATOM 821 CB THR A 54 -16.454 7.193 12.756 1.00 0.00 C ATOM 822 OG1 THR A 54 -15.090 6.845 12.896 1.00 0.00 O ATOM 823 CG2 THR A 54 -16.857 7.965 14.016 1.00 0.00 C ATOM 0 H THR A 54 -16.129 5.727 10.821 1.00 0.00 H new ATOM 0 HA THR A 54 -17.288 5.312 13.417 1.00 0.00 H new ATOM 0 HB THR A 54 -16.616 7.825 11.883 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.663 6.835 12.014 1.00 0.00 H new ATOM 0 HG21 THR A 54 -16.216 8.840 14.127 1.00 0.00 H new ATOM 0 HG22 THR A 54 -17.896 8.285 13.930 1.00 0.00 H new ATOM 0 HG23 THR A 54 -16.747 7.321 14.888 1.00 0.00 H new ATOM 831 N ASN A 55 -19.141 6.722 11.058 1.00 0.00 N ATOM 832 CA ASN A 55 -20.475 7.252 10.737 1.00 0.00 C ATOM 833 C ASN A 55 -21.465 6.148 10.367 1.00 0.00 C ATOM 834 O ASN A 55 -22.672 6.367 10.465 1.00 0.00 O ATOM 835 CB ASN A 55 -20.396 8.281 9.596 1.00 0.00 C ATOM 836 CG ASN A 55 -19.766 9.583 10.065 1.00 0.00 C ATOM 837 OD1 ASN A 55 -20.436 10.586 10.270 1.00 0.00 O ATOM 838 ND2 ASN A 55 -18.461 9.581 10.268 1.00 0.00 N ATOM 0 H ASN A 55 -18.506 6.705 10.260 1.00 0.00 H new ATOM 0 HA ASN A 55 -20.841 7.740 11.640 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -19.813 7.869 8.772 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -21.397 8.477 9.211 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -17.995 10.425 10.601 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -17.919 8.735 10.092 1.00 0.00 H new ATOM 845 N GLN A 56 -20.937 4.980 9.986 1.00 0.00 N ATOM 846 CA GLN A 56 -21.642 3.815 9.451 1.00 0.00 C ATOM 847 C GLN A 56 -22.156 4.083 8.031 1.00 0.00 C ATOM 848 O GLN A 56 -22.578 3.112 7.363 1.00 0.00 O ATOM 849 CB GLN A 56 -22.728 3.338 10.436 1.00 0.00 C ATOM 850 CG GLN A 56 -23.119 1.862 10.259 1.00 0.00 C ATOM 851 CD GLN A 56 -24.261 1.465 11.194 1.00 0.00 C ATOM 852 OE1 GLN A 56 -24.085 0.692 12.127 1.00 0.00 O ATOM 853 NE2 GLN A 56 -25.462 1.982 10.960 1.00 0.00 N ATOM 0 H GLN A 56 -19.933 4.814 10.049 1.00 0.00 H new ATOM 0 HA GLN A 56 -20.942 2.985 9.352 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -22.374 3.491 11.455 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -23.616 3.957 10.311 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -23.417 1.686 9.225 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -22.253 1.230 10.454 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -25.597 2.625 10.180 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -26.249 1.736 11.560 1.00 0.00 H new TER 862 GLN A 56 HETATM 863 ZN ZN A 57 -15.722 5.325 3.005 1.00 0.00 ZN