USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 338 hydrogens (18 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 12 DPN H : A 12 DPN N : A 11 THR C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 84:sc= 0.799 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl 170:sc= -2.54 (180deg=-3.19) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.502 K(o=-0.5,f=-1.2) USER MOD Single : A 30 GLN : amide:sc= 0.531 K(o=0.53,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.32 X(o=-0.32,f=-0.18) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00387 K(o=-0.0039,f=-0.87) USER MOD Single : A 36 LYS NZ :NH3+ -161:sc= -0.0181 (180deg=-0.286) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -19.731 23.629 -20.763 0.00 10.26 N ATOM 2 CA SER A 1 -20.701 22.683 -20.195 0.00 9.62 C ATOM 3 C SER A 1 -20.436 21.319 -20.811 0.00 8.21 C ATOM 4 O SER A 1 -21.052 20.954 -21.804 0.00 8.29 O ATOM 5 CB SER A 1 -22.124 23.177 -20.471 0.00 10.60 C ATOM 6 OG SER A 1 -22.127 23.939 -21.665 0.00 11.48 O ATOM 0 H1 SER A 1 -19.889 24.574 -20.358 0.00 10.26 H new ATOM 0 H2 SER A 1 -18.766 23.313 -20.538 0.00 10.26 H new ATOM 0 H3 SER A 1 -19.850 23.670 -21.795 0.00 10.26 H new ATOM 0 HA SER A 1 -20.596 22.606 -19.113 0.00 9.62 H new ATOM 0 HB2 SER A 1 -22.804 22.331 -20.563 0.00 10.60 H new ATOM 0 HB3 SER A 1 -22.480 23.783 -19.638 0.00 10.60 H new ATOM 0 HG SER A 1 -23.036 24.257 -21.848 0.00 11.48 H new ATOM 14 N GLU A 2 -19.451 20.608 -20.268 0.00 7.36 N ATOM 15 CA GLU A 2 -18.973 19.349 -20.812 0.00 6.20 C ATOM 16 C GLU A 2 -18.336 18.595 -19.648 0.00 5.37 C ATOM 17 O GLU A 2 -17.913 19.225 -18.676 0.00 6.08 O ATOM 18 CB GLU A 2 -17.948 19.631 -21.928 0.00 6.74 C ATOM 19 CG GLU A 2 -18.407 19.116 -23.296 0.00 7.19 C ATOM 20 CD GLU A 2 -18.330 17.591 -23.379 0.00 7.23 C ATOM 21 OE1 GLU A 2 -18.930 16.945 -22.493 0.00 7.26 O ATOM 22 OE2 GLU A 2 -17.653 17.097 -24.307 0.00 7.85 O ATOM 0 H GLU A 2 -18.958 20.899 -19.424 0.00 7.36 H new ATOM 0 HA GLU A 2 -19.775 18.757 -21.252 0.00 6.20 H new ATOM 0 HB2 GLU A 2 -17.770 20.705 -21.989 0.00 6.74 H new ATOM 0 HB3 GLU A 2 -16.997 19.165 -21.669 0.00 6.74 H new ATOM 0 HG2 GLU A 2 -19.431 19.440 -23.482 0.00 7.19 H new ATOM 0 HG3 GLU A 2 -17.787 19.555 -24.077 0.00 7.19 H new ATOM 29 N GLU A 3 -18.241 17.272 -19.744 0.00 4.63 N ATOM 30 CA GLU A 3 -17.665 16.425 -18.713 0.00 4.65 C ATOM 31 C GLU A 3 -16.566 15.584 -19.361 0.00 4.15 C ATOM 32 O GLU A 3 -16.731 14.385 -19.578 0.00 4.03 O ATOM 33 CB GLU A 3 -18.768 15.579 -18.059 0.00 5.45 C ATOM 34 CG GLU A 3 -19.661 16.455 -17.169 0.00 6.25 C ATOM 35 CD GLU A 3 -20.862 15.677 -16.631 0.00 7.44 C ATOM 36 OE1 GLU A 3 -20.667 14.921 -15.653 0.00 8.37 O ATOM 37 OE2 GLU A 3 -21.964 15.863 -17.192 0.00 7.90 O ATOM 0 H GLU A 3 -18.570 16.752 -20.558 0.00 4.63 H new ATOM 0 HA GLU A 3 -17.217 17.012 -17.911 0.00 4.65 H new ATOM 0 HB2 GLU A 3 -19.371 15.099 -18.829 0.00 5.45 H new ATOM 0 HB3 GLU A 3 -18.320 14.784 -17.464 0.00 5.45 H new ATOM 0 HG2 GLU A 3 -19.075 16.842 -16.335 0.00 6.25 H new ATOM 0 HG3 GLU A 3 -20.011 17.315 -17.740 0.00 6.25 H new ATOM 44 N PRO A 4 -15.423 16.207 -19.686 0.00 3.93 N ATOM 45 CA PRO A 4 -14.268 15.490 -20.189 0.00 3.53 C ATOM 46 C PRO A 4 -13.681 14.658 -19.047 0.00 3.00 C ATOM 47 O PRO A 4 -14.024 14.877 -17.884 0.00 3.01 O ATOM 48 CB PRO A 4 -13.308 16.582 -20.673 0.00 3.61 C ATOM 49 CG PRO A 4 -13.616 17.753 -19.742 0.00 3.78 C ATOM 50 CD PRO A 4 -15.114 17.611 -19.480 0.00 4.15 C ATOM 0 HA PRO A 4 -14.491 14.797 -21.001 0.00 3.53 H new ATOM 0 HB2 PRO A 4 -12.267 16.267 -20.594 0.00 3.61 H new ATOM 0 HB3 PRO A 4 -13.485 16.840 -21.717 0.00 3.61 H new ATOM 0 HG2 PRO A 4 -13.039 17.695 -18.819 0.00 3.78 H new ATOM 0 HG3 PRO A 4 -13.378 18.710 -20.207 0.00 3.78 H new ATOM 0 HD2 PRO A 4 -15.364 17.921 -18.465 0.00 4.15 H new ATOM 0 HD3 PRO A 4 -15.690 18.241 -20.157 0.00 4.15 H new ATOM 58 N PRO A 5 -12.772 13.721 -19.340 0.00 2.63 N ATOM 59 CA PRO A 5 -12.196 12.835 -18.340 0.00 2.18 C ATOM 60 C PRO A 5 -11.101 13.510 -17.524 0.00 1.81 C ATOM 61 O PRO A 5 -10.024 12.958 -17.355 0.00 1.58 O ATOM 62 CB PRO A 5 -11.692 11.633 -19.152 0.00 2.14 C ATOM 63 CG PRO A 5 -11.282 12.267 -20.479 0.00 2.46 C ATOM 64 CD PRO A 5 -12.361 13.330 -20.678 0.00 2.81 C ATOM 0 HA PRO A 5 -12.921 12.535 -17.583 0.00 2.18 H new ATOM 0 HB2 PRO A 5 -10.852 11.139 -18.664 0.00 2.14 H new ATOM 0 HB3 PRO A 5 -12.470 10.881 -19.286 0.00 2.14 H new ATOM 0 HG2 PRO A 5 -10.285 12.704 -20.430 0.00 2.46 H new ATOM 0 HG3 PRO A 5 -11.272 11.540 -21.291 0.00 2.46 H new ATOM 0 HD2 PRO A 5 -11.973 14.183 -21.235 0.00 2.81 H new ATOM 0 HD3 PRO A 5 -13.202 12.934 -21.247 0.00 2.81 H new ATOM 72 N ILE A 6 -11.369 14.669 -16.927 1.00 1.84 N ATOM 73 CA ILE A 6 -10.339 15.406 -16.223 1.00 1.63 C ATOM 74 C ILE A 6 -9.859 14.615 -15.016 1.00 1.33 C ATOM 75 O ILE A 6 -8.667 14.509 -14.747 1.00 1.07 O ATOM 76 CB ILE A 6 -10.850 16.832 -15.922 1.00 1.96 C ATOM 77 CG1 ILE A 6 -9.729 17.886 -15.931 1.00 1.99 C ATOM 78 CG2 ILE A 6 -11.726 16.928 -14.663 1.00 2.15 C ATOM 79 CD1 ILE A 6 -8.828 17.903 -14.695 1.00 2.00 C ATOM 0 H ILE A 6 -12.288 15.111 -16.920 1.00 1.84 H new ATOM 0 HA ILE A 6 -9.449 15.535 -16.839 1.00 1.63 H new ATOM 0 HB ILE A 6 -11.510 17.069 -16.756 1.00 1.96 H new ATOM 0 HG12 ILE A 6 -9.106 17.721 -16.810 1.00 1.99 H new ATOM 0 HG13 ILE A 6 -10.182 18.871 -16.042 1.00 1.99 H new ATOM 0 HG21 ILE A 6 -12.045 17.960 -14.520 1.00 2.15 H new ATOM 0 HG22 ILE A 6 -12.602 16.290 -14.780 1.00 2.15 H new ATOM 0 HG23 ILE A 6 -11.153 16.602 -13.795 1.00 2.15 H new ATOM 0 HD11 ILE A 6 -8.074 18.682 -14.805 1.00 2.00 H new ATOM 0 HD12 ILE A 6 -9.430 18.104 -13.809 1.00 2.00 H new ATOM 0 HD13 ILE A 6 -8.338 16.935 -14.589 1.00 2.00 H new ATOM 91 N SER A 7 -10.800 13.996 -14.314 1.00 1.49 N ATOM 92 CA SER A 7 -10.511 13.206 -13.147 1.00 1.47 C ATOM 93 C SER A 7 -9.779 11.925 -13.488 1.00 1.18 C ATOM 94 O SER A 7 -9.089 11.369 -12.638 1.00 1.33 O ATOM 95 CB SER A 7 -11.823 12.927 -12.414 1.00 1.90 C ATOM 96 OG SER A 7 -12.096 13.958 -11.490 1.00 2.38 O ATOM 0 H SER A 7 -11.792 14.035 -14.550 1.00 1.49 H new ATOM 0 HA SER A 7 -9.839 13.766 -12.497 1.00 1.47 H new ATOM 0 HB2 SER A 7 -12.639 12.847 -13.132 1.00 1.90 H new ATOM 0 HB3 SER A 7 -11.761 11.971 -11.895 1.00 1.90 H new ATOM 0 HG SER A 7 -12.939 13.769 -11.028 1.00 2.38 H new ATOM 102 N LEU A 8 -9.927 11.447 -14.715 1.00 1.05 N ATOM 103 CA LEU A 8 -9.364 10.174 -15.114 1.00 0.96 C ATOM 104 C LEU A 8 -7.928 10.395 -15.578 1.00 0.74 C ATOM 105 O LEU A 8 -7.014 9.684 -15.168 1.00 0.71 O ATOM 106 CB LEU A 8 -10.269 9.538 -16.183 1.00 1.35 C ATOM 107 CG LEU A 8 -10.584 8.054 -15.939 1.00 1.84 C ATOM 108 CD1 LEU A 8 -9.347 7.183 -16.127 1.00 1.52 C ATOM 109 CD2 LEU A 8 -11.189 7.799 -14.552 1.00 3.86 C ATOM 0 H LEU A 8 -10.438 11.930 -15.454 1.00 1.05 H new ATOM 0 HA LEU A 8 -9.323 9.472 -14.282 1.00 0.96 H new ATOM 0 HB2 LEU A 8 -11.205 10.094 -16.228 1.00 1.35 H new ATOM 0 HB3 LEU A 8 -9.790 9.641 -17.157 1.00 1.35 H new ATOM 0 HG LEU A 8 -11.330 7.780 -16.685 1.00 1.84 H new ATOM 0 HD11 LEU A 8 -9.606 6.140 -15.947 1.00 1.52 H new ATOM 0 HD12 LEU A 8 -8.975 7.294 -17.146 1.00 1.52 H new ATOM 0 HD13 LEU A 8 -8.574 7.492 -15.423 1.00 1.52 H new ATOM 0 HD21 LEU A 8 -11.392 6.735 -14.434 1.00 3.86 H new ATOM 0 HD22 LEU A 8 -10.487 8.122 -13.784 1.00 3.86 H new ATOM 0 HD23 LEU A 8 -12.119 8.359 -14.452 1.00 3.86 H new ATOM 121 N ASP A 9 -7.717 11.443 -16.369 1.00 0.80 N ATOM 122 CA ASP A 9 -6.400 11.873 -16.812 1.00 0.89 C ATOM 123 C ASP A 9 -5.549 12.172 -15.583 1.00 0.62 C ATOM 124 O ASP A 9 -4.458 11.621 -15.426 1.00 0.77 O ATOM 125 CB ASP A 9 -6.514 13.105 -17.723 1.00 1.18 C ATOM 126 CG ASP A 9 -6.860 12.743 -19.168 1.00 2.31 C ATOM 127 OD1 ASP A 9 -7.587 11.745 -19.366 1.00 3.69 O ATOM 128 OD2 ASP A 9 -6.380 13.473 -20.063 1.00 2.97 O ATOM 0 H ASP A 9 -8.474 12.027 -16.726 1.00 0.80 H new ATOM 0 HA ASP A 9 -5.926 11.083 -17.394 1.00 0.89 H new ATOM 0 HB2 ASP A 9 -7.278 13.774 -17.328 1.00 1.18 H new ATOM 0 HB3 ASP A 9 -5.572 13.652 -17.706 1.00 1.18 H new ATOM 133 N LEU A 10 -6.053 13.015 -14.674 1.00 0.46 N ATOM 134 CA LEU A 10 -5.321 13.322 -13.449 1.00 0.61 C ATOM 135 C LEU A 10 -5.137 12.078 -12.588 1.00 0.69 C ATOM 136 O LEU A 10 -4.113 11.965 -11.919 1.00 1.02 O ATOM 137 CB LEU A 10 -5.963 14.459 -12.647 1.00 0.86 C ATOM 138 CG LEU A 10 -5.386 15.837 -13.008 1.00 1.36 C ATOM 139 CD1 LEU A 10 -6.192 16.931 -12.302 1.00 1.83 C ATOM 140 CD2 LEU A 10 -3.925 15.980 -12.560 1.00 2.61 C ATOM 0 H LEU A 10 -6.952 13.489 -14.765 1.00 0.46 H new ATOM 0 HA LEU A 10 -4.336 13.673 -13.756 1.00 0.61 H new ATOM 0 HB2 LEU A 10 -7.038 14.462 -12.825 1.00 0.86 H new ATOM 0 HB3 LEU A 10 -5.816 14.275 -11.583 1.00 0.86 H new ATOM 0 HG LEU A 10 -5.441 15.935 -14.092 1.00 1.36 H new ATOM 0 HD11 LEU A 10 -5.782 17.908 -12.559 1.00 1.83 H new ATOM 0 HD12 LEU A 10 -7.233 16.879 -12.621 1.00 1.83 H new ATOM 0 HD13 LEU A 10 -6.135 16.786 -11.223 1.00 1.83 H new ATOM 0 HD21 LEU A 10 -3.555 16.968 -12.834 1.00 2.61 H new ATOM 0 HD22 LEU A 10 -3.862 15.856 -11.479 1.00 2.61 H new ATOM 0 HD23 LEU A 10 -3.318 15.217 -13.048 1.00 2.61 H new ATOM 152 N THR A 11 -6.079 11.128 -12.603 1.00 0.55 N ATOM 153 CA THR A 11 -5.887 9.861 -11.907 1.00 0.72 C ATOM 154 C THR A 11 -4.576 9.189 -12.330 1.00 0.71 C ATOM 155 O THR A 11 -3.926 8.573 -11.496 1.00 0.83 O ATOM 156 CB THR A 11 -7.129 8.961 -12.027 1.00 0.86 C ATOM 157 OG1 THR A 11 -8.041 9.330 -11.017 1.00 1.16 O ATOM 158 CG2 THR A 11 -6.849 7.469 -11.855 1.00 1.29 C ATOM 0 H THR A 11 -6.973 11.216 -13.086 1.00 0.55 H new ATOM 0 HA THR A 11 -5.780 10.059 -10.841 1.00 0.72 H new ATOM 0 HB THR A 11 -7.512 9.106 -13.037 1.00 0.86 H new ATOM 0 HG1 THR A 11 -8.575 10.094 -11.321 1.00 1.16 H new ATOM 0 HG21 THR A 11 -7.780 6.910 -11.955 1.00 1.29 H new ATOM 0 HG22 THR A 11 -6.145 7.140 -12.619 1.00 1.29 H new ATOM 0 HG23 THR A 11 -6.423 7.290 -10.868 1.00 1.29 H new HETATM 166 N DPN A 12 -4.135 9.332 -13.582 1.00 0.64 N HETATM 167 CA DPN A 12 -2.827 8.857 -14.037 1.00 0.74 C HETATM 168 C DPN A 12 -1.682 9.291 -13.105 1.00 0.68 C HETATM 169 O DPN A 12 -0.769 8.513 -12.812 1.00 0.87 O HETATM 170 CB DPN A 12 -2.838 7.330 -14.207 1.00 1.00 C HETATM 171 CG DPN A 12 -4.094 6.720 -14.795 1.00 0.67 C HETATM 172 CD1 DPN A 12 -4.759 7.338 -15.871 1.00 1.89 C HETATM 173 CD2 DPN A 12 -4.605 5.527 -14.250 1.00 1.60 C HETATM 174 CE1 DPN A 12 -5.929 6.765 -16.394 1.00 1.93 C HETATM 175 CE2 DPN A 12 -5.776 4.954 -14.774 1.00 1.76 C HETATM 176 CZ DPN A 12 -6.436 5.572 -15.849 1.00 1.06 C HETATM 0 HZ DPN A 12 -7.342 5.127 -16.261 1.00 1.06 H new HETATM 0 HE2 DPN A 12 -6.171 4.032 -14.347 1.00 1.76 H new HETATM 0 HE1 DPN A 12 -6.446 7.246 -17.225 1.00 1.93 H new HETATM 0 HD2 DPN A 12 -4.090 5.046 -13.418 1.00 1.60 H new HETATM 0 HD1 DPN A 12 -4.366 8.261 -16.298 1.00 1.89 H new HETATM 0 HB3 DPN A 12 -1.996 7.052 -14.841 1.00 1.00 H new HETATM 0 HB2 DPN A 12 -2.665 6.878 -13.231 1.00 1.00 H new HETATM 0 HA DPN A 12 -2.639 9.322 -15.005 1.00 0.74 H new HETATM 0 H2 DPN A 12 -4.974 9.108 -14.118 1.00 0.64 H new ATOM 186 N HIS A 13 -1.702 10.540 -12.638 1.00 0.47 N ATOM 187 CA HIS A 13 -0.698 11.021 -11.701 1.00 0.42 C ATOM 188 C HIS A 13 -1.027 10.546 -10.285 1.00 0.34 C ATOM 189 O HIS A 13 -0.168 10.020 -9.582 1.00 0.34 O ATOM 190 CB HIS A 13 -0.578 12.548 -11.790 1.00 0.44 C ATOM 191 CG HIS A 13 0.782 13.045 -11.371 1.00 0.86 C ATOM 192 ND1 HIS A 13 1.939 12.935 -12.113 1.00 1.80 N ATOM 193 CD2 HIS A 13 1.096 13.690 -10.204 1.00 1.86 C ATOM 194 CE1 HIS A 13 2.928 13.507 -11.403 1.00 1.86 C ATOM 195 NE2 HIS A 13 2.464 13.980 -10.238 1.00 1.95 N ATOM 0 H HIS A 13 -2.404 11.233 -12.896 1.00 0.47 H new ATOM 0 HA HIS A 13 0.274 10.605 -11.964 1.00 0.42 H new ATOM 0 HB2 HIS A 13 -0.778 12.866 -12.813 1.00 0.44 H new ATOM 0 HB3 HIS A 13 -1.339 13.007 -11.159 1.00 0.44 H new ATOM 0 HD2 HIS A 13 0.412 13.931 -9.404 1.00 1.86 H new ATOM 0 HE1 HIS A 13 3.956 13.576 -11.727 1.00 1.86 H new ATOM 0 HE2 HIS A 13 3.003 14.458 -9.517 1.00 1.95 H new ATOM 203 N LEU A 14 -2.290 10.692 -9.878 1.00 0.34 N ATOM 204 CA LEU A 14 -2.781 10.388 -8.539 1.00 0.34 C ATOM 205 C LEU A 14 -2.817 8.885 -8.274 1.00 0.38 C ATOM 206 O LEU A 14 -3.107 8.470 -7.157 1.00 0.41 O ATOM 207 CB LEU A 14 -4.189 10.974 -8.333 1.00 0.57 C ATOM 208 CG LEU A 14 -4.292 12.484 -8.597 1.00 1.75 C ATOM 209 CD1 LEU A 14 -5.767 12.882 -8.718 1.00 2.82 C ATOM 210 CD2 LEU A 14 -3.611 13.306 -7.499 1.00 2.64 C ATOM 0 H LEU A 14 -3.023 11.038 -10.497 1.00 0.34 H new ATOM 0 HA LEU A 14 -2.086 10.844 -7.834 1.00 0.34 H new ATOM 0 HB2 LEU A 14 -4.886 10.454 -8.991 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -4.507 10.774 -7.310 1.00 0.57 H new ATOM 0 HG LEU A 14 -3.772 12.699 -9.531 1.00 1.75 H new ATOM 0 HD11 LEU A 14 -5.841 13.953 -8.905 1.00 2.82 H new ATOM 0 HD12 LEU A 14 -6.224 12.337 -9.544 1.00 2.82 H new ATOM 0 HD13 LEU A 14 -6.287 12.639 -7.791 1.00 2.82 H new ATOM 0 HD21 LEU A 14 -3.708 14.368 -7.726 1.00 2.64 H new ATOM 0 HD22 LEU A 14 -4.085 13.095 -6.540 1.00 2.64 H new ATOM 0 HD23 LEU A 14 -2.555 13.041 -7.448 1.00 2.64 H new HETATM 222 N AIB A 15 -2.503 8.058 -9.273 1.00 0.46 N HETATM 223 CA AIB A 15 -2.268 6.632 -9.144 1.00 0.57 C HETATM 224 C AIB A 15 -1.098 6.430 -8.182 1.00 0.44 C HETATM 225 O AIB A 15 -1.083 5.488 -7.397 1.00 0.44 O HETATM 226 CB1 AIB A 15 -1.917 6.049 -10.516 1.00 0.76 C HETATM 227 CB2 AIB A 15 -3.561 5.938 -8.689 1.00 0.72 C HETATM 0 H AIB A 15 -2.403 8.386 -10.234 1.00 0.46 H new HETATM 0 HB11 AIB A 15 -1.740 4.978 -10.422 1.00 0.76 H new HETATM 0 HB12 AIB A 15 -2.743 6.221 -11.206 1.00 0.76 H new HETATM 0 HB13 AIB A 15 -1.018 6.533 -10.898 1.00 0.76 H new HETATM 0 HB21 AIB A 15 -3.384 4.867 -8.592 1.00 0.72 H new HETATM 0 HB22 AIB A 15 -3.872 6.343 -7.726 1.00 0.72 H new HETATM 0 HB23 AIB A 15 -4.346 6.111 -9.426 1.00 0.72 H new ATOM 235 N ARG A 16 -0.124 7.349 -8.169 1.00 0.37 N ATOM 236 CA ARG A 16 0.939 7.272 -7.176 1.00 0.35 C ATOM 237 C ARG A 16 0.458 7.642 -5.769 1.00 0.30 C ATOM 238 O ARG A 16 1.261 7.783 -4.859 1.00 0.60 O ATOM 239 CB ARG A 16 2.171 8.090 -7.587 1.00 0.51 C ATOM 240 CG ARG A 16 3.100 7.257 -8.471 1.00 0.70 C ATOM 241 CD ARG A 16 2.499 6.964 -9.843 1.00 0.89 C ATOM 242 NE ARG A 16 3.483 6.266 -10.676 1.00 1.10 N ATOM 243 CZ ARG A 16 3.519 6.285 -12.012 1.00 1.74 C ATOM 244 NH1 ARG A 16 2.542 6.874 -12.707 1.00 2.63 N ATOM 245 NH2 ARG A 16 4.542 5.713 -12.650 1.00 1.95 N ATOM 0 H ARG A 16 -0.055 8.132 -8.819 1.00 0.37 H new ATOM 0 HA ARG A 16 1.244 6.226 -7.137 1.00 0.35 H new ATOM 0 HB2 ARG A 16 1.857 8.986 -8.123 1.00 0.51 H new ATOM 0 HB3 ARG A 16 2.707 8.422 -6.698 1.00 0.51 H new ATOM 0 HG2 ARG A 16 4.045 7.785 -8.598 1.00 0.70 H new ATOM 0 HG3 ARG A 16 3.326 6.316 -7.969 1.00 0.70 H new ATOM 0 HD2 ARG A 16 1.602 6.354 -9.735 1.00 0.89 H new ATOM 0 HD3 ARG A 16 2.196 7.894 -10.324 1.00 0.89 H new ATOM 0 HE ARG A 16 4.199 5.721 -10.196 1.00 1.10 H new ATOM 0 HH11 ARG A 16 1.762 7.313 -12.218 1.00 2.63 H new ATOM 0 HH12 ARG A 16 2.576 6.885 -13.726 1.00 2.63 H new ATOM 0 HH21 ARG A 16 5.289 5.266 -12.118 1.00 1.95 H new ATOM 0 HH22 ARG A 16 4.577 5.723 -13.669 1.00 1.95 H new ATOM 259 N GLU A 17 -0.848 7.740 -5.565 1.00 0.26 N ATOM 260 CA GLU A 17 -1.502 7.939 -4.294 1.00 0.38 C ATOM 261 C GLU A 17 -2.370 6.701 -4.056 1.00 0.43 C ATOM 262 O GLU A 17 -2.136 5.879 -3.177 1.00 0.45 O ATOM 263 CB GLU A 17 -2.267 9.264 -4.351 1.00 0.52 C ATOM 264 CG GLU A 17 -1.903 10.206 -3.203 1.00 0.64 C ATOM 265 CD GLU A 17 -2.461 11.606 -3.467 1.00 1.67 C ATOM 266 OE1 GLU A 17 -1.892 12.288 -4.350 1.00 2.67 O ATOM 267 OE2 GLU A 17 -3.454 11.968 -2.799 1.00 2.53 O ATOM 0 H GLU A 17 -1.514 7.678 -6.335 1.00 0.26 H new ATOM 0 HA GLU A 17 -0.821 8.029 -3.448 1.00 0.38 H new ATOM 0 HB2 GLU A 17 -2.060 9.758 -5.300 1.00 0.52 H new ATOM 0 HB3 GLU A 17 -3.338 9.062 -4.324 1.00 0.52 H new ATOM 0 HG2 GLU A 17 -2.302 9.819 -2.266 1.00 0.64 H new ATOM 0 HG3 GLU A 17 -0.820 10.254 -3.092 1.00 0.64 H new ATOM 274 N VAL A 18 -3.330 6.462 -4.932 1.00 0.54 N ATOM 275 CA VAL A 18 -4.322 5.423 -4.655 1.00 0.71 C ATOM 276 C VAL A 18 -3.779 4.023 -4.946 1.00 0.70 C ATOM 277 O VAL A 18 -4.415 3.036 -4.592 1.00 0.82 O ATOM 278 CB VAL A 18 -5.631 5.700 -5.432 1.00 0.92 C ATOM 279 CG1 VAL A 18 -5.969 4.715 -6.567 1.00 1.05 C ATOM 280 CG2 VAL A 18 -6.808 5.656 -4.466 1.00 1.12 C ATOM 0 H VAL A 18 -3.448 6.954 -5.818 1.00 0.54 H new ATOM 0 HA VAL A 18 -4.548 5.455 -3.589 1.00 0.71 H new ATOM 0 HB VAL A 18 -5.463 6.674 -5.891 1.00 0.92 H new ATOM 0 HG11 VAL A 18 -6.907 5.010 -7.038 1.00 1.05 H new ATOM 0 HG12 VAL A 18 -5.171 4.727 -7.309 1.00 1.05 H new ATOM 0 HG13 VAL A 18 -6.069 3.709 -6.158 1.00 1.05 H new ATOM 0 HG21 VAL A 18 -7.732 5.851 -5.010 1.00 1.12 H new ATOM 0 HG22 VAL A 18 -6.861 4.671 -4.001 1.00 1.12 H new ATOM 0 HG23 VAL A 18 -6.674 6.414 -3.695 1.00 1.12 H new ATOM 290 N LEU A 19 -2.607 3.923 -5.572 1.00 0.59 N ATOM 291 CA LEU A 19 -1.956 2.674 -5.895 1.00 0.66 C ATOM 292 C LEU A 19 -0.631 2.584 -5.174 1.00 0.51 C ATOM 293 O LEU A 19 -0.336 1.540 -4.620 1.00 0.54 O ATOM 294 CB LEU A 19 -1.802 2.530 -7.409 1.00 0.81 C ATOM 295 CG LEU A 19 -1.558 1.074 -7.831 1.00 1.01 C ATOM 296 CD1 LEU A 19 -2.169 0.854 -9.217 1.00 1.33 C ATOM 297 CD2 LEU A 19 -0.065 0.731 -7.905 1.00 1.07 C ATOM 0 H LEU A 19 -2.076 4.740 -5.874 1.00 0.59 H new ATOM 0 HA LEU A 19 -2.573 1.842 -5.556 1.00 0.66 H new ATOM 0 HB2 LEU A 19 -2.700 2.904 -7.901 1.00 0.81 H new ATOM 0 HB3 LEU A 19 -0.972 3.149 -7.749 1.00 0.81 H new ATOM 0 HG LEU A 19 -2.017 0.431 -7.080 1.00 1.01 H new ATOM 0 HD11 LEU A 19 -2.002 -0.177 -9.529 1.00 1.33 H new ATOM 0 HD12 LEU A 19 -3.240 1.053 -9.178 1.00 1.33 H new ATOM 0 HD13 LEU A 19 -1.700 1.529 -9.933 1.00 1.33 H new ATOM 0 HD21 LEU A 19 0.055 -0.309 -8.207 1.00 1.07 H new ATOM 0 HD22 LEU A 19 0.422 1.379 -8.634 1.00 1.07 H new ATOM 0 HD23 LEU A 19 0.391 0.879 -6.926 1.00 1.07 H new ATOM 309 N GLU A 20 0.182 3.636 -5.163 1.00 0.39 N ATOM 310 CA GLU A 20 1.452 3.586 -4.454 1.00 0.36 C ATOM 311 C GLU A 20 1.218 3.682 -2.956 1.00 0.25 C ATOM 312 O GLU A 20 1.792 2.903 -2.204 1.00 0.32 O ATOM 313 CB GLU A 20 2.407 4.676 -4.944 1.00 0.40 C ATOM 314 CG GLU A 20 3.889 4.278 -4.874 1.00 0.62 C ATOM 315 CD GLU A 20 4.649 4.871 -6.067 1.00 1.95 C ATOM 316 OE1 GLU A 20 4.650 4.211 -7.133 1.00 2.96 O ATOM 317 OE2 GLU A 20 5.172 5.998 -5.929 1.00 3.08 O ATOM 0 H GLU A 20 -0.014 4.521 -5.631 1.00 0.39 H new ATOM 0 HA GLU A 20 1.928 2.628 -4.665 1.00 0.36 H new ATOM 0 HB2 GLU A 20 2.157 4.929 -5.974 1.00 0.40 H new ATOM 0 HB3 GLU A 20 2.253 5.576 -4.348 1.00 0.40 H new ATOM 0 HG2 GLU A 20 4.326 4.634 -3.941 1.00 0.62 H new ATOM 0 HG3 GLU A 20 3.983 3.192 -4.876 1.00 0.62 H new ATOM 324 N MET A 21 0.366 4.608 -2.505 1.00 0.20 N ATOM 325 CA MET A 21 0.100 4.743 -1.087 1.00 0.28 C ATOM 326 C MET A 21 -0.726 3.554 -0.639 1.00 0.32 C ATOM 327 O MET A 21 -0.411 2.959 0.379 1.00 0.32 O ATOM 328 CB MET A 21 -0.628 6.048 -0.739 1.00 0.42 C ATOM 329 CG MET A 21 0.164 6.870 0.276 1.00 0.54 C ATOM 330 SD MET A 21 1.771 7.445 -0.344 1.00 2.38 S ATOM 331 CE MET A 21 1.280 8.047 -1.986 1.00 2.82 C ATOM 0 H MET A 21 -0.141 5.263 -3.100 1.00 0.20 H new ATOM 0 HA MET A 21 1.056 4.774 -0.565 1.00 0.28 H new ATOM 0 HB2 MET A 21 -0.781 6.634 -1.645 1.00 0.42 H new ATOM 0 HB3 MET A 21 -1.615 5.820 -0.336 1.00 0.42 H new ATOM 0 HG2 MET A 21 -0.431 7.734 0.574 1.00 0.54 H new ATOM 0 HG3 MET A 21 0.324 6.269 1.171 1.00 0.54 H new ATOM 0 HE1 MET A 21 2.108 8.595 -2.435 1.00 2.82 H new ATOM 0 HE2 MET A 21 1.019 7.200 -2.621 1.00 2.82 H new ATOM 0 HE3 MET A 21 0.418 8.707 -1.889 1.00 2.82 H new ATOM 341 N ALA A 22 -1.774 3.189 -1.382 1.00 0.42 N ATOM 342 CA ALA A 22 -2.561 2.023 -0.993 1.00 0.54 C ATOM 343 C ALA A 22 -1.697 0.761 -0.962 1.00 0.49 C ATOM 344 O ALA A 22 -1.757 -0.015 -0.012 1.00 0.52 O ATOM 345 CB ALA A 22 -3.753 1.828 -1.927 1.00 0.70 C ATOM 0 H ALA A 22 -2.087 3.667 -2.227 1.00 0.42 H new ATOM 0 HA ALA A 22 -2.940 2.203 0.013 1.00 0.54 H new ATOM 0 HB1 ALA A 22 -4.321 0.952 -1.614 1.00 0.70 H new ATOM 0 HB2 ALA A 22 -4.393 2.709 -1.888 1.00 0.70 H new ATOM 0 HB3 ALA A 22 -3.396 1.683 -2.947 1.00 0.70 H new ATOM 351 N ARG A 23 -0.894 0.524 -2.003 1.00 0.47 N ATOM 352 CA ARG A 23 -0.078 -0.680 -2.069 1.00 0.53 C ATOM 353 C ARG A 23 0.971 -0.672 -0.976 1.00 0.41 C ATOM 354 O ARG A 23 1.299 -1.734 -0.469 1.00 0.48 O ATOM 355 CB ARG A 23 0.584 -0.861 -3.440 1.00 0.65 C ATOM 356 CG ARG A 23 1.489 -2.095 -3.455 1.00 1.70 C ATOM 357 CD ARG A 23 1.894 -2.470 -4.883 1.00 1.98 C ATOM 358 NE ARG A 23 0.873 -3.300 -5.539 1.00 1.67 N ATOM 359 CZ ARG A 23 0.749 -4.628 -5.396 1.00 2.51 C ATOM 360 NH1 ARG A 23 1.574 -5.297 -4.587 1.00 3.55 N ATOM 361 NH2 ARG A 23 -0.200 -5.287 -6.060 1.00 3.50 N ATOM 0 H ARG A 23 -0.795 1.148 -2.804 1.00 0.47 H new ATOM 0 HA ARG A 23 -0.747 -1.527 -1.918 1.00 0.53 H new ATOM 0 HB2 ARG A 23 -0.183 -0.959 -4.208 1.00 0.65 H new ATOM 0 HB3 ARG A 23 1.169 0.026 -3.685 1.00 0.65 H new ATOM 0 HG2 ARG A 23 2.382 -1.901 -2.860 1.00 1.70 H new ATOM 0 HG3 ARG A 23 0.972 -2.934 -2.989 1.00 1.70 H new ATOM 0 HD2 ARG A 23 2.054 -1.563 -5.466 1.00 1.98 H new ATOM 0 HD3 ARG A 23 2.842 -3.008 -4.863 1.00 1.98 H new ATOM 0 HE ARG A 23 0.207 -2.829 -6.151 1.00 1.67 H new ATOM 0 HH11 ARG A 23 2.302 -4.798 -4.075 1.00 3.55 H new ATOM 0 HH12 ARG A 23 1.476 -6.307 -4.481 1.00 3.55 H new ATOM 0 HH21 ARG A 23 -0.834 -4.782 -6.679 1.00 3.50 H new ATOM 0 HH22 ARG A 23 -0.292 -6.297 -5.950 1.00 3.50 H new ATOM 375 N ALA A 24 1.536 0.486 -0.647 1.00 0.28 N ATOM 376 CA ALA A 24 2.546 0.608 0.380 1.00 0.25 C ATOM 377 C ALA A 24 1.937 0.291 1.732 1.00 0.19 C ATOM 378 O ALA A 24 2.464 -0.545 2.444 1.00 0.20 O ATOM 379 CB ALA A 24 3.145 2.010 0.384 1.00 0.33 C ATOM 0 H ALA A 24 1.298 1.371 -1.095 1.00 0.28 H new ATOM 0 HA ALA A 24 3.347 -0.101 0.172 1.00 0.25 H new ATOM 0 HB1 ALA A 24 3.903 2.080 1.164 1.00 0.33 H new ATOM 0 HB2 ALA A 24 3.602 2.213 -0.585 1.00 0.33 H new ATOM 0 HB3 ALA A 24 2.359 2.741 0.575 1.00 0.33 H new ATOM 385 N GLU A 25 0.831 0.938 2.085 1.00 0.24 N ATOM 386 CA GLU A 25 0.123 0.757 3.343 1.00 0.36 C ATOM 387 C GLU A 25 -0.341 -0.690 3.476 1.00 0.38 C ATOM 388 O GLU A 25 -0.336 -1.248 4.563 1.00 0.46 O ATOM 389 CB GLU A 25 -1.046 1.741 3.425 1.00 0.49 C ATOM 390 CG GLU A 25 -1.653 1.756 4.833 1.00 0.65 C ATOM 391 CD GLU A 25 -2.726 2.837 4.961 1.00 1.74 C ATOM 392 OE1 GLU A 25 -3.765 2.694 4.279 1.00 3.14 O ATOM 393 OE2 GLU A 25 -2.493 3.788 5.739 1.00 2.47 O ATOM 0 H GLU A 25 0.388 1.628 1.478 1.00 0.24 H new ATOM 0 HA GLU A 25 0.793 0.966 4.177 1.00 0.36 H new ATOM 0 HB2 GLU A 25 -0.703 2.742 3.162 1.00 0.49 H new ATOM 0 HB3 GLU A 25 -1.810 1.465 2.698 1.00 0.49 H new ATOM 0 HG2 GLU A 25 -2.087 0.781 5.055 1.00 0.65 H new ATOM 0 HG3 GLU A 25 -0.868 1.930 5.569 1.00 0.65 H new ATOM 400 N GLN A 26 -0.693 -1.331 2.365 1.00 0.39 N ATOM 401 CA GLN A 26 -1.009 -2.742 2.323 1.00 0.49 C ATOM 402 C GLN A 26 0.243 -3.557 2.587 1.00 0.35 C ATOM 403 O GLN A 26 0.213 -4.479 3.398 1.00 0.36 O ATOM 404 CB GLN A 26 -1.649 -3.098 0.979 1.00 0.70 C ATOM 405 CG GLN A 26 -2.037 -4.577 0.820 1.00 0.79 C ATOM 406 CD GLN A 26 -3.377 -4.896 1.474 1.00 1.62 C ATOM 407 OE1 GLN A 26 -4.429 -4.654 0.896 1.00 2.66 O ATOM 408 NE2 GLN A 26 -3.374 -5.455 2.676 1.00 2.94 N ATOM 0 H GLN A 26 -0.766 -0.871 1.458 1.00 0.39 H new ATOM 0 HA GLN A 26 -1.732 -2.980 3.103 1.00 0.49 H new ATOM 0 HB2 GLN A 26 -2.541 -2.487 0.844 1.00 0.70 H new ATOM 0 HB3 GLN A 26 -0.956 -2.831 0.181 1.00 0.70 H new ATOM 0 HG2 GLN A 26 -2.084 -4.826 -0.240 1.00 0.79 H new ATOM 0 HG3 GLN A 26 -1.262 -5.203 1.261 1.00 0.79 H new ATOM 0 HE21 GLN A 26 -2.490 -5.651 3.145 1.00 2.94 H new ATOM 0 HE22 GLN A 26 -4.256 -5.689 3.132 1.00 2.94 H new ATOM 417 N LEU A 27 1.352 -3.239 1.914 1.00 0.28 N ATOM 418 CA LEU A 27 2.578 -3.991 2.106 1.00 0.29 C ATOM 419 C LEU A 27 3.122 -3.727 3.500 1.00 0.21 C ATOM 420 O LEU A 27 3.885 -4.532 4.004 1.00 0.29 O ATOM 421 CB LEU A 27 3.650 -3.630 1.060 1.00 0.42 C ATOM 422 CG LEU A 27 3.977 -4.820 0.141 1.00 0.70 C ATOM 423 CD1 LEU A 27 3.057 -4.830 -1.082 1.00 0.81 C ATOM 424 CD2 LEU A 27 5.432 -4.753 -0.330 1.00 1.03 C ATOM 0 H LEU A 27 1.419 -2.475 1.242 1.00 0.28 H new ATOM 0 HA LEU A 27 2.340 -5.048 1.985 1.00 0.29 H new ATOM 0 HB2 LEU A 27 3.302 -2.791 0.458 1.00 0.42 H new ATOM 0 HB3 LEU A 27 4.557 -3.303 1.568 1.00 0.42 H new ATOM 0 HG LEU A 27 3.823 -5.734 0.715 1.00 0.70 H new ATOM 0 HD11 LEU A 27 3.306 -5.680 -1.718 1.00 0.81 H new ATOM 0 HD12 LEU A 27 2.020 -4.912 -0.757 1.00 0.81 H new ATOM 0 HD13 LEU A 27 3.189 -3.905 -1.644 1.00 0.81 H new ATOM 0 HD21 LEU A 27 5.644 -5.603 -0.979 1.00 1.03 H new ATOM 0 HD22 LEU A 27 5.594 -3.827 -0.881 1.00 1.03 H new ATOM 0 HD23 LEU A 27 6.096 -4.782 0.534 1.00 1.03 H new ATOM 436 N ALA A 28 2.770 -2.600 4.115 1.00 0.21 N ATOM 437 CA ALA A 28 3.391 -2.116 5.333 1.00 0.32 C ATOM 438 C ALA A 28 2.661 -2.745 6.501 1.00 0.33 C ATOM 439 O ALA A 28 3.274 -3.347 7.373 1.00 0.36 O ATOM 440 CB ALA A 28 3.334 -0.589 5.401 1.00 0.43 C ATOM 0 H ALA A 28 2.030 -1.990 3.769 1.00 0.21 H new ATOM 0 HA ALA A 28 4.445 -2.393 5.360 1.00 0.32 H new ATOM 0 HB1 ALA A 28 3.805 -0.248 6.323 1.00 0.43 H new ATOM 0 HB2 ALA A 28 3.862 -0.167 4.546 1.00 0.43 H new ATOM 0 HB3 ALA A 28 2.294 -0.263 5.383 1.00 0.43 H new ATOM 446 N GLN A 29 1.334 -2.671 6.479 1.00 0.36 N ATOM 447 CA GLN A 29 0.489 -3.376 7.417 1.00 0.44 C ATOM 448 C GLN A 29 0.761 -4.874 7.314 1.00 0.35 C ATOM 449 O GLN A 29 0.821 -5.564 8.323 1.00 0.39 O ATOM 450 CB GLN A 29 -0.979 -3.025 7.146 1.00 0.58 C ATOM 451 CG GLN A 29 -1.981 -3.810 8.006 1.00 0.85 C ATOM 452 CD GLN A 29 -1.704 -3.714 9.505 1.00 1.74 C ATOM 453 OE1 GLN A 29 -1.097 -2.767 9.985 1.00 2.91 O ATOM 454 NE2 GLN A 29 -2.140 -4.702 10.276 1.00 2.72 N ATOM 0 H GLN A 29 0.817 -2.113 5.800 1.00 0.36 H new ATOM 0 HA GLN A 29 0.712 -3.072 8.440 1.00 0.44 H new ATOM 0 HB2 GLN A 29 -1.124 -1.959 7.320 1.00 0.58 H new ATOM 0 HB3 GLN A 29 -1.197 -3.209 6.094 1.00 0.58 H new ATOM 0 HG2 GLN A 29 -2.987 -3.441 7.806 1.00 0.85 H new ATOM 0 HG3 GLN A 29 -1.961 -4.858 7.707 1.00 0.85 H new ATOM 0 HE21 GLN A 29 -2.645 -5.486 9.863 1.00 2.72 H new ATOM 0 HE22 GLN A 29 -1.970 -4.677 11.281 1.00 2.72 H new ATOM 463 N GLN A 30 0.954 -5.398 6.105 1.00 0.28 N ATOM 464 CA GLN A 30 1.122 -6.825 5.883 1.00 0.31 C ATOM 465 C GLN A 30 2.598 -7.214 5.855 1.00 0.35 C ATOM 466 O GLN A 30 2.929 -8.374 5.625 1.00 0.67 O ATOM 467 CB GLN A 30 0.414 -7.219 4.590 1.00 0.41 C ATOM 468 CG GLN A 30 -0.011 -8.695 4.593 1.00 0.52 C ATOM 469 CD GLN A 30 0.472 -9.427 3.348 1.00 2.23 C ATOM 470 OE1 GLN A 30 -0.300 -9.727 2.447 1.00 3.13 O ATOM 471 NE2 GLN A 30 1.763 -9.719 3.276 1.00 3.79 N ATOM 0 H GLN A 30 0.998 -4.840 5.252 1.00 0.28 H new ATOM 0 HA GLN A 30 0.671 -7.370 6.713 1.00 0.31 H new ATOM 0 HB2 GLN A 30 -0.465 -6.589 4.451 1.00 0.41 H new ATOM 0 HB3 GLN A 30 1.075 -7.034 3.744 1.00 0.41 H new ATOM 0 HG2 GLN A 30 0.388 -9.186 5.481 1.00 0.52 H new ATOM 0 HG3 GLN A 30 -1.097 -8.760 4.654 1.00 0.52 H new ATOM 0 HE21 GLN A 30 2.388 -9.459 4.039 1.00 3.79 H new ATOM 0 HE22 GLN A 30 2.131 -10.203 2.457 1.00 3.79 H new ATOM 480 N ALA A 31 3.485 -6.258 6.109 1.00 0.20 N ATOM 481 CA ALA A 31 4.875 -6.498 6.428 1.00 0.29 C ATOM 482 C ALA A 31 5.005 -6.623 7.931 1.00 0.30 C ATOM 483 O ALA A 31 5.581 -7.581 8.411 1.00 0.35 O ATOM 484 CB ALA A 31 5.771 -5.361 5.936 1.00 0.40 C ATOM 0 H ALA A 31 3.242 -5.267 6.096 1.00 0.20 H new ATOM 0 HA ALA A 31 5.195 -7.413 5.930 1.00 0.29 H new ATOM 0 HB1 ALA A 31 6.808 -5.577 6.194 1.00 0.40 H new ATOM 0 HB2 ALA A 31 5.678 -5.267 4.854 1.00 0.40 H new ATOM 0 HB3 ALA A 31 5.467 -4.427 6.409 1.00 0.40 H new ATOM 490 N HIS A 32 4.518 -5.646 8.688 1.00 0.34 N ATOM 491 CA HIS A 32 4.766 -5.531 10.107 1.00 0.43 C ATOM 492 C HIS A 32 3.812 -6.436 10.849 1.00 0.38 C ATOM 493 O HIS A 32 4.225 -7.102 11.787 1.00 0.40 O ATOM 494 CB HIS A 32 4.604 -4.080 10.583 1.00 0.56 C ATOM 495 CG HIS A 32 5.733 -3.595 11.463 1.00 0.72 C ATOM 496 ND1 HIS A 32 6.052 -2.276 11.700 1.00 0.94 N ATOM 497 CD2 HIS A 32 6.624 -4.365 12.168 1.00 1.06 C ATOM 498 CE1 HIS A 32 7.120 -2.257 12.517 1.00 1.00 C ATOM 499 NE2 HIS A 32 7.507 -3.505 12.822 1.00 1.08 N ATOM 0 H HIS A 32 3.929 -4.900 8.318 1.00 0.34 H new ATOM 0 HA HIS A 32 5.794 -5.832 10.311 1.00 0.43 H new ATOM 0 HB2 HIS A 32 4.529 -3.428 9.712 1.00 0.56 H new ATOM 0 HB3 HIS A 32 3.666 -3.990 11.130 1.00 0.56 H new ATOM 0 HD2 HIS A 32 6.639 -5.444 12.209 1.00 1.06 H new ATOM 0 HE1 HIS A 32 7.601 -1.360 12.878 1.00 1.00 H new ATOM 0 HE2 HIS A 32 8.292 -3.773 13.415 1.00 1.08 H new ATOM 507 N SER A 33 2.548 -6.489 10.429 1.00 0.36 N ATOM 508 CA SER A 33 1.611 -7.437 11.016 1.00 0.39 C ATOM 509 C SER A 33 2.102 -8.845 10.724 1.00 0.32 C ATOM 510 O SER A 33 2.181 -9.674 11.625 1.00 0.39 O ATOM 511 CB SER A 33 0.184 -7.209 10.505 1.00 0.47 C ATOM 512 OG SER A 33 -0.764 -7.862 11.327 1.00 0.61 O ATOM 0 H SER A 33 2.157 -5.896 9.697 1.00 0.36 H new ATOM 0 HA SER A 33 1.570 -7.289 12.095 1.00 0.39 H new ATOM 0 HB2 SER A 33 -0.029 -6.140 10.478 1.00 0.47 H new ATOM 0 HB3 SER A 33 0.098 -7.577 9.483 1.00 0.47 H new ATOM 0 HG SER A 33 -1.666 -7.699 10.980 1.00 0.61 H new ATOM 518 N ASN A 34 2.456 -9.118 9.468 1.00 0.26 N ATOM 519 CA ASN A 34 2.916 -10.445 9.078 1.00 0.29 C ATOM 520 C ASN A 34 4.217 -10.810 9.782 1.00 0.26 C ATOM 521 O ASN A 34 4.397 -11.937 10.211 1.00 0.32 O ATOM 522 CB ASN A 34 3.082 -10.533 7.561 1.00 0.43 C ATOM 523 CG ASN A 34 3.355 -11.959 7.102 1.00 0.76 C ATOM 524 OD1 ASN A 34 2.859 -12.911 7.687 1.00 1.07 O ATOM 525 ND2 ASN A 34 4.116 -12.128 6.030 1.00 1.46 N ATOM 0 H ASN A 34 2.432 -8.438 8.708 1.00 0.26 H new ATOM 0 HA ASN A 34 2.157 -11.164 9.386 1.00 0.29 H new ATOM 0 HB2 ASN A 34 2.180 -10.161 7.075 1.00 0.43 H new ATOM 0 HB3 ASN A 34 3.902 -9.887 7.247 1.00 0.43 H new ATOM 0 HD21 ASN A 34 4.298 -13.067 5.677 1.00 1.46 H new ATOM 0 HD22 ASN A 34 4.519 -11.319 5.558 1.00 1.46 H new ATOM 532 N ARG A 35 5.139 -9.863 9.927 1.00 0.27 N ATOM 533 CA ARG A 35 6.419 -10.060 10.572 1.00 0.34 C ATOM 534 C ARG A 35 6.230 -10.201 12.055 1.00 0.35 C ATOM 535 O ARG A 35 7.045 -10.865 12.660 1.00 0.43 O ATOM 536 CB ARG A 35 7.406 -8.913 10.312 1.00 0.44 C ATOM 537 CG ARG A 35 8.043 -9.002 8.920 1.00 1.63 C ATOM 538 CD ARG A 35 8.719 -7.673 8.545 1.00 2.43 C ATOM 539 NE ARG A 35 10.184 -7.736 8.671 1.00 2.63 N ATOM 540 CZ ARG A 35 11.020 -6.727 8.395 1.00 3.19 C ATOM 541 NH1 ARG A 35 10.537 -5.524 8.081 1.00 3.75 N ATOM 542 NH2 ARG A 35 12.340 -6.922 8.427 1.00 3.89 N ATOM 0 H ARG A 35 5.005 -8.911 9.586 1.00 0.27 H new ATOM 0 HA ARG A 35 6.842 -10.968 10.143 1.00 0.34 H new ATOM 0 HB2 ARG A 35 6.887 -7.960 10.412 1.00 0.44 H new ATOM 0 HB3 ARG A 35 8.189 -8.931 11.070 1.00 0.44 H new ATOM 0 HG2 ARG A 35 8.778 -9.807 8.902 1.00 1.63 H new ATOM 0 HG3 ARG A 35 7.281 -9.249 8.181 1.00 1.63 H new ATOM 0 HD2 ARG A 35 8.456 -7.411 7.520 1.00 2.43 H new ATOM 0 HD3 ARG A 35 8.335 -6.879 9.186 1.00 2.43 H new ATOM 0 HE ARG A 35 10.593 -8.613 8.992 1.00 2.63 H new ATOM 0 HH11 ARG A 35 9.529 -5.371 8.051 1.00 3.75 H new ATOM 0 HH12 ARG A 35 11.176 -4.757 7.871 1.00 3.75 H new ATOM 0 HH21 ARG A 35 12.714 -7.841 8.662 1.00 3.89 H new ATOM 0 HH22 ARG A 35 12.975 -6.152 8.216 1.00 3.89 H new ATOM 556 N LYS A 36 5.220 -9.589 12.668 1.00 0.35 N ATOM 557 CA LYS A 36 5.023 -9.782 14.094 1.00 0.42 C ATOM 558 C LYS A 36 4.460 -11.171 14.349 1.00 0.35 C ATOM 559 O LYS A 36 4.903 -11.902 15.223 1.00 0.40 O ATOM 560 CB LYS A 36 4.142 -8.703 14.708 1.00 0.56 C ATOM 561 CG LYS A 36 4.533 -8.588 16.185 1.00 0.85 C ATOM 562 CD LYS A 36 3.586 -7.704 16.998 1.00 1.60 C ATOM 563 CE LYS A 36 3.930 -7.855 18.485 1.00 2.24 C ATOM 564 NZ LYS A 36 3.524 -9.176 19.020 1.00 3.76 N ATOM 0 H LYS A 36 4.546 -8.974 12.213 1.00 0.35 H new ATOM 0 HA LYS A 36 5.993 -9.696 14.584 1.00 0.42 H new ATOM 0 HB2 LYS A 36 4.286 -7.751 14.196 1.00 0.56 H new ATOM 0 HB3 LYS A 36 3.088 -8.963 14.608 1.00 0.56 H new ATOM 0 HG2 LYS A 36 4.555 -9.585 16.626 1.00 0.85 H new ATOM 0 HG3 LYS A 36 5.544 -8.186 16.255 1.00 0.85 H new ATOM 0 HD2 LYS A 36 3.684 -6.663 16.691 1.00 1.60 H new ATOM 0 HD3 LYS A 36 2.551 -7.993 16.818 1.00 1.60 H new ATOM 0 HE2 LYS A 36 5.003 -7.723 18.624 1.00 2.24 H new ATOM 0 HE3 LYS A 36 3.436 -7.067 19.053 1.00 2.24 H new ATOM 0 HZ1 LYS A 36 3.471 -9.129 20.058 1.00 3.76 H new ATOM 0 HZ2 LYS A 36 2.592 -9.434 18.637 1.00 3.76 H new ATOM 0 HZ3 LYS A 36 4.224 -9.893 18.741 1.00 3.76 H new ATOM 578 N LEU A 37 3.443 -11.529 13.576 1.00 0.34 N ATOM 579 CA LEU A 37 2.770 -12.813 13.725 1.00 0.39 C ATOM 580 C LEU A 37 3.759 -13.939 13.416 1.00 0.32 C ATOM 581 O LEU A 37 3.830 -14.942 14.118 1.00 0.39 O ATOM 582 CB LEU A 37 1.518 -12.840 12.827 1.00 0.51 C ATOM 583 CG LEU A 37 0.301 -13.476 13.516 1.00 1.39 C ATOM 584 CD1 LEU A 37 -0.951 -13.225 12.668 1.00 2.18 C ATOM 585 CD2 LEU A 37 0.473 -14.979 13.725 1.00 2.50 C ATOM 0 H LEU A 37 3.063 -10.942 12.833 1.00 0.34 H new ATOM 0 HA LEU A 37 2.428 -12.961 14.750 1.00 0.39 H new ATOM 0 HB2 LEU A 37 1.269 -11.822 12.529 1.00 0.51 H new ATOM 0 HB3 LEU A 37 1.743 -13.393 11.915 1.00 0.51 H new ATOM 0 HG LEU A 37 0.201 -13.014 14.498 1.00 1.39 H new ATOM 0 HD11 LEU A 37 -1.816 -13.675 13.155 1.00 2.18 H new ATOM 0 HD12 LEU A 37 -1.111 -12.152 12.564 1.00 2.18 H new ATOM 0 HD13 LEU A 37 -0.817 -13.669 11.682 1.00 2.18 H new ATOM 0 HD21 LEU A 37 -0.413 -15.382 14.215 1.00 2.50 H new ATOM 0 HD22 LEU A 37 0.608 -15.467 12.760 1.00 2.50 H new ATOM 0 HD23 LEU A 37 1.348 -15.162 14.349 1.00 2.50 H new ATOM 597 N MET A 38 4.558 -13.752 12.373 1.00 0.26 N ATOM 598 CA MET A 38 5.544 -14.716 11.925 1.00 0.36 C ATOM 599 C MET A 38 6.735 -14.729 12.863 1.00 0.43 C ATOM 600 O MET A 38 7.297 -15.789 13.119 1.00 0.50 O ATOM 601 CB MET A 38 5.983 -14.389 10.506 1.00 0.41 C ATOM 602 CG MET A 38 6.898 -15.480 9.946 1.00 0.61 C ATOM 603 SD MET A 38 7.110 -15.420 8.145 1.00 1.97 S ATOM 604 CE MET A 38 8.878 -15.040 8.045 1.00 2.39 C ATOM 0 H MET A 38 4.535 -12.905 11.805 1.00 0.26 H new ATOM 0 HA MET A 38 5.095 -15.709 11.931 1.00 0.36 H new ATOM 0 HB2 MET A 38 5.107 -14.282 9.867 1.00 0.41 H new ATOM 0 HB3 MET A 38 6.505 -13.432 10.495 1.00 0.41 H new ATOM 0 HG2 MET A 38 7.877 -15.396 10.419 1.00 0.61 H new ATOM 0 HG3 MET A 38 6.494 -16.454 10.221 1.00 0.61 H new ATOM 0 HE1 MET A 38 9.176 -14.968 6.999 1.00 2.39 H new ATOM 0 HE2 MET A 38 9.075 -14.092 8.545 1.00 2.39 H new ATOM 0 HE3 MET A 38 9.448 -15.832 8.531 1.00 2.39 H new ATOM 614 N GLU A 39 7.107 -13.559 13.388 1.00 0.44 N ATOM 615 CA GLU A 39 8.142 -13.480 14.420 1.00 0.59 C ATOM 616 C GLU A 39 7.771 -14.384 15.590 1.00 0.52 C ATOM 617 O GLU A 39 8.653 -14.982 16.205 1.00 0.60 O ATOM 618 CB GLU A 39 8.388 -12.024 14.847 1.00 0.78 C ATOM 619 CG GLU A 39 9.271 -11.819 16.089 1.00 1.18 C ATOM 620 CD GLU A 39 8.488 -11.554 17.385 1.00 2.80 C ATOM 621 OE1 GLU A 39 7.322 -11.995 17.489 1.00 4.31 O ATOM 622 OE2 GLU A 39 9.059 -10.863 18.257 1.00 3.41 O ATOM 0 H GLU A 39 6.710 -12.659 13.117 1.00 0.44 H new ATOM 0 HA GLU A 39 9.087 -13.839 14.013 1.00 0.59 H new ATOM 0 HB2 GLU A 39 8.845 -11.495 14.011 1.00 0.78 H new ATOM 0 HB3 GLU A 39 7.422 -11.554 15.032 1.00 0.78 H new ATOM 0 HG2 GLU A 39 9.893 -12.703 16.228 1.00 1.18 H new ATOM 0 HG3 GLU A 39 9.944 -10.981 15.907 1.00 1.18 H new ATOM 629 N ILE A 40 6.472 -14.536 15.863 1.00 0.44 N ATOM 630 CA ILE A 40 6.083 -15.328 17.020 1.00 0.47 C ATOM 631 C ILE A 40 6.415 -16.793 16.780 1.00 0.46 C ATOM 632 O ILE A 40 6.936 -17.484 17.652 1.00 0.58 O ATOM 633 CB ILE A 40 4.606 -15.100 17.393 1.00 0.55 C ATOM 634 CG1 ILE A 40 4.522 -14.752 18.890 1.00 0.79 C ATOM 635 CG2 ILE A 40 3.634 -16.253 17.077 1.00 0.59 C ATOM 636 CD1 ILE A 40 5.147 -15.809 19.815 1.00 0.73 C ATOM 0 H ILE A 40 5.705 -14.138 15.321 1.00 0.44 H new ATOM 0 HA ILE A 40 6.659 -14.999 17.885 1.00 0.47 H new ATOM 0 HB ILE A 40 4.273 -14.283 16.753 1.00 0.55 H new ATOM 0 HG12 ILE A 40 5.020 -13.797 19.059 1.00 0.79 H new ATOM 0 HG13 ILE A 40 3.475 -14.619 19.163 1.00 0.79 H new ATOM 0 HG21 ILE A 40 2.626 -15.974 17.385 1.00 0.59 H new ATOM 0 HG22 ILE A 40 3.644 -16.454 16.006 1.00 0.59 H new ATOM 0 HG23 ILE A 40 3.943 -17.148 17.617 1.00 0.59 H new ATOM 0 HD11 ILE A 40 5.047 -15.489 20.852 1.00 0.73 H new ATOM 0 HD12 ILE A 40 4.635 -16.761 19.678 1.00 0.73 H new ATOM 0 HD13 ILE A 40 6.203 -15.927 19.572 1.00 0.73 H new ATOM 648 N ILE A 41 6.093 -17.283 15.583 1.00 0.46 N ATOM 649 CA ILE A 41 6.268 -18.687 15.240 1.00 0.61 C ATOM 650 C ILE A 41 7.670 -18.924 14.666 1.00 0.72 C ATOM 651 O ILE A 41 7.858 -19.693 13.727 1.00 1.00 O ATOM 652 CB ILE A 41 5.090 -19.138 14.352 1.00 0.69 C ATOM 653 CG1 ILE A 41 5.019 -20.668 14.234 1.00 1.74 C ATOM 654 CG2 ILE A 41 5.078 -18.487 12.963 1.00 1.31 C ATOM 655 CD1 ILE A 41 3.562 -21.142 14.288 1.00 1.92 C ATOM 0 H ILE A 41 5.705 -16.717 14.829 1.00 0.46 H new ATOM 0 HA ILE A 41 6.230 -19.326 16.122 1.00 0.61 H new ATOM 0 HB ILE A 41 4.195 -18.786 14.865 1.00 0.69 H new ATOM 0 HG12 ILE A 41 5.478 -20.988 13.299 1.00 1.74 H new ATOM 0 HG13 ILE A 41 5.588 -21.128 15.042 1.00 1.74 H new ATOM 0 HG21 ILE A 41 4.221 -18.853 12.397 1.00 1.31 H new ATOM 0 HG22 ILE A 41 5.007 -17.404 13.069 1.00 1.31 H new ATOM 0 HG23 ILE A 41 5.997 -18.740 12.434 1.00 1.31 H new ATOM 0 HD11 ILE A 41 3.529 -22.228 14.203 1.00 1.92 H new ATOM 0 HD12 ILE A 41 3.115 -20.838 15.235 1.00 1.92 H new ATOM 0 HD13 ILE A 41 3.004 -20.697 13.464 1.00 1.92 H new HETATM 667 N NH2 A 42 8.681 -18.292 15.261 0.00 0.79 N TER 670 NH2 A 42