USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=5 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 128:sc= 1.18 USER MOD Single : A 13 HIS : no HD1:sc= -0.159 X(o=-0.16,f=-0.032) USER MOD Single : A 21 MET CE :methyl -166:sc= -1.29 (180deg=-1.74) USER MOD Single : A 26 GLN : amide:sc= -0.461 K(o=-0.46,f=-3.3!) USER MOD Single : A 29 GLN : amide:sc= -0.0333 K(o=-0.033,f=-2.3!) USER MOD Single : A 30 GLN : amide:sc= -0.272 K(o=-0.27,f=-3.2!) USER MOD Single : A 32 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.14) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00856 K(o=-0.0086,f=-0.92) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -22.620 12.911 -18.745 0.00 8.89 N ATOM 2 CA SER A 1 -21.940 11.689 -19.213 0.00 8.73 C ATOM 3 C SER A 1 -21.347 11.926 -20.608 0.00 7.63 C ATOM 4 O SER A 1 -21.350 11.044 -21.463 0.00 8.20 O ATOM 5 CB SER A 1 -22.909 10.500 -19.166 0.00 10.10 C ATOM 6 OG SER A 1 -22.236 9.275 -18.935 0.00 11.33 O ATOM 0 H1 SER A 1 -23.020 12.745 -17.799 0.00 8.89 H new ATOM 0 H2 SER A 1 -21.936 13.693 -18.699 0.00 8.89 H new ATOM 0 H3 SER A 1 -23.384 13.158 -19.406 0.00 8.89 H new ATOM 0 HA SER A 1 -21.109 11.444 -18.552 0.00 8.73 H new ATOM 0 HB2 SER A 1 -23.645 10.663 -18.379 0.00 10.10 H new ATOM 0 HB3 SER A 1 -23.456 10.441 -20.107 0.00 10.10 H new ATOM 0 HG SER A 1 -22.888 8.543 -18.911 0.00 11.33 H new ATOM 14 N GLU A 2 -20.829 13.133 -20.837 0.00 6.52 N ATOM 15 CA GLU A 2 -20.293 13.625 -22.094 0.00 5.79 C ATOM 16 C GLU A 2 -19.055 14.477 -21.793 0.00 4.70 C ATOM 17 O GLU A 2 -18.582 15.237 -22.635 0.00 4.57 O ATOM 18 CB GLU A 2 -21.369 14.461 -22.799 0.00 6.41 C ATOM 19 CG GLU A 2 -22.508 13.599 -23.361 0.00 7.62 C ATOM 20 CD GLU A 2 -23.784 13.664 -22.514 0.00 8.50 C ATOM 21 OE1 GLU A 2 -23.706 13.382 -21.292 0.00 8.74 O ATOM 22 OE2 GLU A 2 -24.836 14.007 -23.096 0.00 9.31 O ATOM 0 H GLU A 2 -20.772 13.834 -20.098 0.00 6.52 H new ATOM 0 HA GLU A 2 -20.008 12.800 -22.746 0.00 5.79 H new ATOM 0 HB2 GLU A 2 -21.779 15.186 -22.096 0.00 6.41 H new ATOM 0 HB3 GLU A 2 -20.911 15.027 -23.611 0.00 6.41 H new ATOM 0 HG2 GLU A 2 -22.736 13.925 -24.376 0.00 7.62 H new ATOM 0 HG3 GLU A 2 -22.174 12.563 -23.426 0.00 7.62 H new ATOM 29 N GLU A 3 -18.522 14.361 -20.578 0.00 4.46 N ATOM 30 CA GLU A 3 -17.318 15.053 -20.179 0.00 3.90 C ATOM 31 C GLU A 3 -16.122 14.229 -20.659 0.00 3.46 C ATOM 32 O GLU A 3 -16.184 12.999 -20.684 0.00 3.41 O ATOM 33 CB GLU A 3 -17.298 15.265 -18.652 0.00 4.60 C ATOM 34 CG GLU A 3 -17.669 14.038 -17.794 0.00 5.84 C ATOM 35 CD GLU A 3 -19.165 13.974 -17.443 0.00 6.87 C ATOM 36 OE1 GLU A 3 -19.957 13.463 -18.273 0.00 7.64 O ATOM 37 OE2 GLU A 3 -19.530 14.433 -16.341 0.00 7.45 O ATOM 0 H GLU A 3 -18.924 13.778 -19.844 0.00 4.46 H new ATOM 0 HA GLU A 3 -17.275 16.044 -20.630 0.00 3.90 H new ATOM 0 HB2 GLU A 3 -16.300 15.596 -18.364 0.00 4.60 H new ATOM 0 HB3 GLU A 3 -17.986 16.075 -18.409 0.00 4.60 H new ATOM 0 HG2 GLU A 3 -17.389 13.131 -18.329 0.00 5.84 H new ATOM 0 HG3 GLU A 3 -17.087 14.058 -16.873 0.00 5.84 H new ATOM 44 N PRO A 4 -15.021 14.881 -21.054 0.00 3.23 N ATOM 45 CA PRO A 4 -13.798 14.178 -21.388 0.00 2.89 C ATOM 46 C PRO A 4 -13.230 13.551 -20.113 0.00 2.43 C ATOM 47 O PRO A 4 -13.620 13.934 -19.010 0.00 2.43 O ATOM 48 CB PRO A 4 -12.874 15.249 -21.976 0.00 2.96 C ATOM 49 CG PRO A 4 -13.327 16.526 -21.271 0.00 3.09 C ATOM 50 CD PRO A 4 -14.832 16.319 -21.100 0.00 3.38 C ATOM 0 HA PRO A 4 -13.935 13.365 -22.101 0.00 2.89 H new ATOM 0 HB2 PRO A 4 -11.825 15.029 -21.777 0.00 2.96 H new ATOM 0 HB3 PRO A 4 -12.984 15.326 -23.058 0.00 2.96 H new ATOM 0 HG2 PRO A 4 -12.827 16.654 -20.311 0.00 3.09 H new ATOM 0 HG3 PRO A 4 -13.108 17.413 -21.866 0.00 3.09 H new ATOM 0 HD2 PRO A 4 -15.192 16.792 -20.186 0.00 3.38 H new ATOM 0 HD3 PRO A 4 -15.386 16.762 -21.928 0.00 3.38 H new ATOM 58 N PRO A 5 -12.294 12.602 -20.239 0.00 2.14 N ATOM 59 CA PRO A 5 -11.721 11.881 -19.111 0.00 1.77 C ATOM 60 C PRO A 5 -10.681 12.712 -18.367 0.00 1.39 C ATOM 61 O PRO A 5 -9.529 12.312 -18.249 0.00 1.21 O ATOM 62 CB PRO A 5 -11.137 10.607 -19.743 0.00 1.83 C ATOM 63 CG PRO A 5 -10.719 11.073 -21.135 0.00 2.08 C ATOM 64 CD PRO A 5 -11.839 12.042 -21.500 0.00 2.34 C ATOM 0 HA PRO A 5 -12.458 11.648 -18.342 0.00 1.77 H new ATOM 0 HB2 PRO A 5 -10.289 10.226 -19.174 0.00 1.83 H new ATOM 0 HB3 PRO A 5 -11.874 9.806 -19.790 0.00 1.83 H new ATOM 0 HG2 PRO A 5 -9.745 11.562 -21.125 0.00 2.08 H new ATOM 0 HG3 PRO A 5 -10.653 10.244 -21.839 0.00 2.08 H new ATOM 0 HD2 PRO A 5 -11.479 12.823 -22.169 0.00 2.34 H new ATOM 0 HD3 PRO A 5 -12.650 11.528 -22.017 0.00 2.34 H new ATOM 72 N ILE A 6 -11.079 13.847 -17.795 1.00 1.41 N ATOM 73 CA ILE A 6 -10.157 14.735 -17.117 1.00 1.23 C ATOM 74 C ILE A 6 -9.817 14.159 -15.749 1.00 0.98 C ATOM 75 O ILE A 6 -8.668 14.119 -15.332 1.00 0.81 O ATOM 76 CB ILE A 6 -10.746 16.164 -17.127 1.00 1.48 C ATOM 77 CG1 ILE A 6 -9.671 17.261 -17.201 1.00 1.59 C ATOM 78 CG2 ILE A 6 -11.764 16.426 -16.006 1.00 1.59 C ATOM 79 CD1 ILE A 6 -8.893 17.512 -15.908 1.00 1.61 C ATOM 0 H ILE A 6 -12.047 14.169 -17.792 1.00 1.41 H new ATOM 0 HA ILE A 6 -9.198 14.816 -17.629 1.00 1.23 H new ATOM 0 HB ILE A 6 -11.311 16.219 -18.057 1.00 1.48 H new ATOM 0 HG12 ILE A 6 -8.962 16.997 -17.985 1.00 1.59 H new ATOM 0 HG13 ILE A 6 -10.149 18.193 -17.503 1.00 1.59 H new ATOM 0 HG21 ILE A 6 -12.132 17.449 -16.080 1.00 1.59 H new ATOM 0 HG22 ILE A 6 -12.599 15.733 -16.104 1.00 1.59 H new ATOM 0 HG23 ILE A 6 -11.284 16.282 -15.038 1.00 1.59 H new ATOM 0 HD11 ILE A 6 -8.162 18.304 -16.071 1.00 1.61 H new ATOM 0 HD12 ILE A 6 -9.584 17.813 -15.120 1.00 1.61 H new ATOM 0 HD13 ILE A 6 -8.378 16.599 -15.610 1.00 1.61 H new ATOM 91 N SER A 7 -10.822 13.621 -15.073 1.00 1.12 N ATOM 92 CA SER A 7 -10.705 13.007 -13.774 1.00 1.14 C ATOM 93 C SER A 7 -10.195 11.572 -13.831 1.00 1.07 C ATOM 94 O SER A 7 -10.102 10.910 -12.803 1.00 1.39 O ATOM 95 CB SER A 7 -12.095 13.008 -13.162 1.00 1.48 C ATOM 96 OG SER A 7 -12.390 14.272 -12.606 1.00 1.74 O ATOM 0 H SER A 7 -11.775 13.604 -15.436 1.00 1.12 H new ATOM 0 HA SER A 7 -9.980 13.571 -13.187 1.00 1.14 H new ATOM 0 HB2 SER A 7 -12.834 12.758 -13.923 1.00 1.48 H new ATOM 0 HB3 SER A 7 -12.160 12.241 -12.390 1.00 1.48 H new ATOM 0 HG SER A 7 -13.290 14.257 -12.217 1.00 1.74 H new ATOM 102 N LEU A 8 -9.870 11.085 -15.020 1.00 0.91 N ATOM 103 CA LEU A 8 -9.176 9.825 -15.210 1.00 0.91 C ATOM 104 C LEU A 8 -7.730 10.126 -15.585 1.00 0.70 C ATOM 105 O LEU A 8 -6.816 9.586 -14.972 1.00 0.70 O ATOM 106 CB LEU A 8 -9.939 8.984 -16.239 1.00 1.25 C ATOM 107 CG LEU A 8 -9.203 7.698 -16.651 1.00 1.37 C ATOM 108 CD1 LEU A 8 -10.227 6.585 -16.891 1.00 1.75 C ATOM 109 CD2 LEU A 8 -8.398 7.890 -17.940 1.00 2.70 C ATOM 0 H LEU A 8 -10.086 11.565 -15.894 1.00 0.91 H new ATOM 0 HA LEU A 8 -9.144 9.227 -14.300 1.00 0.91 H new ATOM 0 HB2 LEU A 8 -10.913 8.719 -15.829 1.00 1.25 H new ATOM 0 HB3 LEU A 8 -10.121 9.589 -17.127 1.00 1.25 H new ATOM 0 HG LEU A 8 -8.517 7.439 -15.845 1.00 1.37 H new ATOM 0 HD11 LEU A 8 -9.709 5.671 -17.183 1.00 1.75 H new ATOM 0 HD12 LEU A 8 -10.791 6.406 -15.976 1.00 1.75 H new ATOM 0 HD13 LEU A 8 -10.911 6.885 -17.685 1.00 1.75 H new ATOM 0 HD21 LEU A 8 -7.893 6.958 -18.196 1.00 2.70 H new ATOM 0 HD22 LEU A 8 -9.070 8.173 -18.750 1.00 2.70 H new ATOM 0 HD23 LEU A 8 -7.657 8.675 -17.792 1.00 2.70 H new ATOM 121 N ASP A 9 -7.519 11.028 -16.544 1.00 0.76 N ATOM 122 CA ASP A 9 -6.200 11.450 -16.995 1.00 0.86 C ATOM 123 C ASP A 9 -5.394 12.018 -15.832 1.00 0.67 C ATOM 124 O ASP A 9 -4.337 11.491 -15.486 1.00 0.78 O ATOM 125 CB ASP A 9 -6.346 12.483 -18.115 1.00 1.14 C ATOM 126 CG ASP A 9 -4.978 12.979 -18.570 1.00 1.58 C ATOM 127 OD1 ASP A 9 -4.171 12.113 -18.974 1.00 2.51 O ATOM 128 OD2 ASP A 9 -4.762 14.208 -18.502 1.00 2.76 O ATOM 0 H ASP A 9 -8.280 11.494 -17.038 1.00 0.76 H new ATOM 0 HA ASP A 9 -5.661 10.586 -17.384 1.00 0.86 H new ATOM 0 HB2 ASP A 9 -6.877 12.041 -18.958 1.00 1.14 H new ATOM 0 HB3 ASP A 9 -6.946 13.323 -17.766 1.00 1.14 H new ATOM 133 N LEU A 10 -5.913 13.059 -15.172 1.00 0.56 N ATOM 134 CA LEU A 10 -5.189 13.658 -14.051 1.00 0.77 C ATOM 135 C LEU A 10 -5.016 12.630 -12.933 1.00 0.78 C ATOM 136 O LEU A 10 -3.998 12.609 -12.241 1.00 1.10 O ATOM 137 CB LEU A 10 -5.892 14.923 -13.523 1.00 0.87 C ATOM 138 CG LEU A 10 -4.965 16.154 -13.529 1.00 1.67 C ATOM 139 CD1 LEU A 10 -5.369 17.112 -14.652 1.00 2.73 C ATOM 140 CD2 LEU A 10 -5.040 16.894 -12.192 1.00 2.38 C ATOM 0 H LEU A 10 -6.810 13.494 -15.389 1.00 0.56 H new ATOM 0 HA LEU A 10 -4.207 13.964 -14.412 1.00 0.77 H new ATOM 0 HB2 LEU A 10 -6.770 15.130 -14.134 1.00 0.87 H new ATOM 0 HB3 LEU A 10 -6.246 14.742 -12.508 1.00 0.87 H new ATOM 0 HG LEU A 10 -3.944 15.807 -13.690 1.00 1.67 H new ATOM 0 HD11 LEU A 10 -4.707 17.978 -14.647 1.00 2.73 H new ATOM 0 HD12 LEU A 10 -5.291 16.601 -15.612 1.00 2.73 H new ATOM 0 HD13 LEU A 10 -6.397 17.440 -14.498 1.00 2.73 H new ATOM 0 HD21 LEU A 10 -4.378 17.760 -12.218 1.00 2.38 H new ATOM 0 HD22 LEU A 10 -6.064 17.225 -12.016 1.00 2.38 H new ATOM 0 HD23 LEU A 10 -4.732 16.225 -11.388 1.00 2.38 H new ATOM 152 N THR A 11 -6.011 11.761 -12.752 1.00 0.56 N ATOM 153 CA THR A 11 -5.935 10.697 -11.769 1.00 0.65 C ATOM 154 C THR A 11 -4.796 9.726 -12.079 1.00 0.54 C ATOM 155 O THR A 11 -4.196 9.198 -11.149 1.00 0.59 O ATOM 156 CB THR A 11 -7.300 10.025 -11.629 1.00 0.78 C ATOM 157 OG1 THR A 11 -8.116 10.944 -10.939 1.00 1.04 O ATOM 158 CG2 THR A 11 -7.286 8.712 -10.844 1.00 1.02 C ATOM 0 H THR A 11 -6.883 11.780 -13.281 1.00 0.56 H new ATOM 0 HA THR A 11 -5.687 11.119 -10.795 1.00 0.65 H new ATOM 0 HB THR A 11 -7.655 9.769 -12.627 1.00 0.78 H new ATOM 0 HG1 THR A 11 -8.945 11.087 -11.442 1.00 1.04 H new ATOM 0 HG21 THR A 11 -8.297 8.307 -10.795 1.00 1.02 H new ATOM 0 HG22 THR A 11 -6.632 7.997 -11.343 1.00 1.02 H new ATOM 0 HG23 THR A 11 -6.920 8.896 -9.834 1.00 1.02 H new HETATM 166 N DPN A 12 -4.444 9.518 -13.349 1.00 0.47 N HETATM 167 CA DPN A 12 -3.230 8.823 -13.760 1.00 0.50 C HETATM 168 C DPN A 12 -2.018 9.285 -12.939 1.00 0.47 C HETATM 169 O DPN A 12 -1.186 8.472 -12.536 1.00 0.57 O HETATM 170 CB DPN A 12 -3.420 7.306 -13.633 1.00 0.63 C HETATM 171 CG DPN A 12 -4.622 6.702 -14.327 1.00 0.58 C HETATM 172 CD1 DPN A 12 -5.637 6.086 -13.570 1.00 2.14 C HETATM 173 CD2 DPN A 12 -4.684 6.678 -15.731 1.00 1.74 C HETATM 174 CE1 DPN A 12 -6.702 5.435 -14.215 1.00 2.33 C HETATM 175 CE2 DPN A 12 -5.746 6.022 -16.376 1.00 1.79 C HETATM 176 CZ DPN A 12 -6.750 5.392 -15.619 1.00 1.16 C HETATM 0 HZ DPN A 12 -7.565 4.871 -16.121 1.00 1.16 H new HETATM 0 HE2 DPN A 12 -5.792 6.001 -17.465 1.00 1.79 H new HETATM 0 HE1 DPN A 12 -7.490 4.964 -13.627 1.00 2.33 H new HETATM 0 HD2 DPN A 12 -3.908 7.168 -16.319 1.00 1.74 H new HETATM 0 HD1 DPN A 12 -5.596 6.114 -12.481 1.00 2.14 H new HETATM 0 HB3 DPN A 12 -2.525 6.819 -14.021 1.00 0.63 H new HETATM 0 HB2 DPN A 12 -3.482 7.060 -12.573 1.00 0.63 H new HETATM 0 HA DPN A 12 -3.036 9.068 -14.804 1.00 0.50 H new HETATM 0 H2 DPN A 12 -5.330 9.312 -13.809 1.00 0.47 H new ATOM 186 N HIS A 13 -1.910 10.584 -12.655 1.00 0.38 N ATOM 187 CA HIS A 13 -0.851 11.070 -11.784 1.00 0.36 C ATOM 188 C HIS A 13 -1.080 10.623 -10.341 1.00 0.31 C ATOM 189 O HIS A 13 -0.200 10.013 -9.733 1.00 0.34 O ATOM 190 CB HIS A 13 -0.690 12.596 -11.902 1.00 0.39 C ATOM 191 CG HIS A 13 0.675 12.997 -12.401 1.00 1.04 C ATOM 192 ND1 HIS A 13 0.935 13.871 -13.434 1.00 2.28 N ATOM 193 CD2 HIS A 13 1.878 12.544 -11.926 1.00 1.84 C ATOM 194 CE1 HIS A 13 2.272 13.936 -13.576 1.00 2.58 C ATOM 195 NE2 HIS A 13 2.886 13.142 -12.685 1.00 2.25 N ATOM 0 H HIS A 13 -2.536 11.306 -13.012 1.00 0.38 H new ATOM 0 HA HIS A 13 0.089 10.626 -12.111 1.00 0.36 H new ATOM 0 HB2 HIS A 13 -1.450 12.987 -12.579 1.00 0.39 H new ATOM 0 HB3 HIS A 13 -0.866 13.053 -10.928 1.00 0.39 H new ATOM 0 HD2 HIS A 13 2.021 11.850 -11.111 1.00 1.84 H new ATOM 0 HE1 HIS A 13 2.782 14.545 -14.308 1.00 2.58 H new ATOM 0 HE2 HIS A 13 3.891 13.003 -12.582 1.00 2.25 H new ATOM 203 N LEU A 14 -2.254 10.918 -9.781 1.00 0.36 N ATOM 204 CA LEU A 14 -2.536 10.667 -8.369 1.00 0.42 C ATOM 205 C LEU A 14 -2.709 9.188 -8.061 1.00 0.39 C ATOM 206 O LEU A 14 -2.845 8.836 -6.895 1.00 0.42 O ATOM 207 CB LEU A 14 -3.716 11.510 -7.850 1.00 0.63 C ATOM 208 CG LEU A 14 -5.127 10.939 -8.103 1.00 1.40 C ATOM 209 CD1 LEU A 14 -5.651 10.013 -6.998 1.00 2.34 C ATOM 210 CD2 LEU A 14 -6.118 12.101 -8.227 1.00 2.18 C ATOM 0 H LEU A 14 -3.032 11.336 -10.291 1.00 0.36 H new ATOM 0 HA LEU A 14 -1.652 10.993 -7.820 1.00 0.42 H new ATOM 0 HB2 LEU A 14 -3.591 11.649 -6.776 1.00 0.63 H new ATOM 0 HB3 LEU A 14 -3.659 12.497 -8.308 1.00 0.63 H new ATOM 0 HG LEU A 14 -5.043 10.345 -9.013 1.00 1.40 H new ATOM 0 HD11 LEU A 14 -6.648 9.660 -7.262 1.00 2.34 H new ATOM 0 HD12 LEU A 14 -4.981 9.160 -6.890 1.00 2.34 H new ATOM 0 HD13 LEU A 14 -5.697 10.560 -6.056 1.00 2.34 H new ATOM 0 HD21 LEU A 14 -7.119 11.708 -8.406 1.00 2.18 H new ATOM 0 HD22 LEU A 14 -6.116 12.681 -7.304 1.00 2.18 H new ATOM 0 HD23 LEU A 14 -5.825 12.741 -9.059 1.00 2.18 H new HETATM 222 N AIB A 15 -2.653 8.299 -9.058 1.00 0.38 N HETATM 223 CA AIB A 15 -2.551 6.866 -8.846 1.00 0.41 C HETATM 224 C AIB A 15 -1.303 6.584 -8.005 1.00 0.35 C HETATM 225 O AIB A 15 -1.288 5.672 -7.185 1.00 0.36 O HETATM 226 CB1 AIB A 15 -2.432 6.134 -10.184 1.00 0.50 C HETATM 227 CB2 AIB A 15 -3.853 6.368 -8.198 1.00 0.50 C HETATM 0 H AIB A 15 -2.678 8.565 -10.042 1.00 0.38 H new HETATM 0 HB11 AIB A 15 -2.356 5.061 -10.006 1.00 0.50 H new HETATM 0 HB12 AIB A 15 -3.313 6.340 -10.791 1.00 0.50 H new HETATM 0 HB13 AIB A 15 -1.541 6.478 -10.709 1.00 0.50 H new HETATM 0 HB21 AIB A 15 -3.789 5.292 -8.033 1.00 0.50 H new HETATM 0 HB22 AIB A 15 -4.001 6.873 -7.243 1.00 0.50 H new HETATM 0 HB23 AIB A 15 -4.694 6.585 -8.857 1.00 0.50 H new ATOM 235 N ARG A 16 -0.243 7.389 -8.151 1.00 0.32 N ATOM 236 CA ARG A 16 0.930 7.203 -7.304 1.00 0.33 C ATOM 237 C ARG A 16 0.686 7.548 -5.831 1.00 0.36 C ATOM 238 O ARG A 16 1.576 7.422 -5.000 1.00 0.62 O ATOM 239 CB ARG A 16 2.156 7.924 -7.876 1.00 0.43 C ATOM 240 CG ARG A 16 3.088 6.919 -8.556 1.00 0.67 C ATOM 241 CD ARG A 16 2.364 6.105 -9.634 1.00 0.69 C ATOM 242 NE ARG A 16 3.328 5.523 -10.571 1.00 0.93 N ATOM 243 CZ ARG A 16 3.875 6.184 -11.599 1.00 1.77 C ATOM 244 NH1 ARG A 16 3.530 7.453 -11.841 1.00 3.15 N ATOM 245 NH2 ARG A 16 4.773 5.588 -12.383 1.00 1.95 N ATOM 0 H ARG A 16 -0.177 8.151 -8.826 1.00 0.32 H new ATOM 0 HA ARG A 16 1.143 6.134 -7.314 1.00 0.33 H new ATOM 0 HB2 ARG A 16 1.840 8.682 -8.593 1.00 0.43 H new ATOM 0 HB3 ARG A 16 2.688 8.442 -7.078 1.00 0.43 H new ATOM 0 HG2 ARG A 16 3.928 7.449 -9.005 1.00 0.67 H new ATOM 0 HG3 ARG A 16 3.501 6.243 -7.807 1.00 0.67 H new ATOM 0 HD2 ARG A 16 1.778 5.313 -9.168 1.00 0.69 H new ATOM 0 HD3 ARG A 16 1.665 6.744 -10.173 1.00 0.69 H new ATOM 0 HE ARG A 16 3.601 4.550 -10.431 1.00 0.93 H new ATOM 0 HH11 ARG A 16 2.849 7.919 -11.242 1.00 3.15 H new ATOM 0 HH12 ARG A 16 3.948 7.955 -12.625 1.00 3.15 H new ATOM 0 HH21 ARG A 16 5.047 4.623 -12.202 1.00 1.95 H new ATOM 0 HH22 ARG A 16 5.186 6.097 -13.164 1.00 1.95 H new ATOM 259 N GLU A 17 -0.538 7.931 -5.500 1.00 0.32 N ATOM 260 CA GLU A 17 -1.039 8.204 -4.178 1.00 0.38 C ATOM 261 C GLU A 17 -2.032 7.084 -3.845 1.00 0.38 C ATOM 262 O GLU A 17 -1.791 6.239 -2.991 1.00 0.40 O ATOM 263 CB GLU A 17 -1.641 9.614 -4.199 1.00 0.51 C ATOM 264 CG GLU A 17 -1.031 10.564 -3.165 1.00 0.60 C ATOM 265 CD GLU A 17 -1.079 12.012 -3.654 1.00 1.71 C ATOM 266 OE1 GLU A 17 -2.185 12.453 -4.037 1.00 2.43 O ATOM 267 OE2 GLU A 17 -0.004 12.652 -3.651 1.00 2.97 O ATOM 0 H GLU A 17 -1.256 8.067 -6.211 1.00 0.32 H new ATOM 0 HA GLU A 17 -0.281 8.204 -3.395 1.00 0.38 H new ATOM 0 HB2 GLU A 17 -1.508 10.041 -5.193 1.00 0.51 H new ATOM 0 HB3 GLU A 17 -2.714 9.543 -4.024 1.00 0.51 H new ATOM 0 HG2 GLU A 17 -1.572 10.477 -2.223 1.00 0.60 H new ATOM 0 HG3 GLU A 17 0.002 10.277 -2.968 1.00 0.60 H new ATOM 274 N VAL A 18 -3.131 6.974 -4.580 1.00 0.43 N ATOM 275 CA VAL A 18 -4.212 6.087 -4.152 1.00 0.52 C ATOM 276 C VAL A 18 -3.927 4.622 -4.488 1.00 0.49 C ATOM 277 O VAL A 18 -4.669 3.740 -4.067 1.00 0.57 O ATOM 278 CB VAL A 18 -5.558 6.560 -4.752 1.00 0.64 C ATOM 279 CG1 VAL A 18 -6.212 5.636 -5.796 1.00 0.71 C ATOM 280 CG2 VAL A 18 -6.582 6.733 -3.635 1.00 0.77 C ATOM 0 H VAL A 18 -3.299 7.473 -5.454 1.00 0.43 H new ATOM 0 HA VAL A 18 -4.279 6.142 -3.065 1.00 0.52 H new ATOM 0 HB VAL A 18 -5.294 7.483 -5.267 1.00 0.64 H new ATOM 0 HG11 VAL A 18 -7.147 6.079 -6.139 1.00 0.71 H new ATOM 0 HG12 VAL A 18 -5.538 5.510 -6.644 1.00 0.71 H new ATOM 0 HG13 VAL A 18 -6.414 4.664 -5.346 1.00 0.71 H new ATOM 0 HG21 VAL A 18 -7.530 7.066 -4.058 1.00 0.77 H new ATOM 0 HG22 VAL A 18 -6.727 5.781 -3.124 1.00 0.77 H new ATOM 0 HG23 VAL A 18 -6.222 7.476 -2.923 1.00 0.77 H new ATOM 290 N LEU A 19 -2.852 4.346 -5.227 1.00 0.41 N ATOM 291 CA LEU A 19 -2.430 3.015 -5.598 1.00 0.44 C ATOM 292 C LEU A 19 -1.069 2.723 -5.008 1.00 0.35 C ATOM 293 O LEU A 19 -0.880 1.642 -4.481 1.00 0.39 O ATOM 294 CB LEU A 19 -2.416 2.857 -7.116 1.00 0.52 C ATOM 295 CG LEU A 19 -2.438 1.382 -7.540 1.00 0.62 C ATOM 296 CD1 LEU A 19 -3.744 1.072 -8.273 1.00 1.01 C ATOM 297 CD2 LEU A 19 -1.256 1.082 -8.464 1.00 1.05 C ATOM 0 H LEU A 19 -2.237 5.074 -5.591 1.00 0.41 H new ATOM 0 HA LEU A 19 -3.142 2.294 -5.197 1.00 0.44 H new ATOM 0 HB2 LEU A 19 -3.278 3.370 -7.542 1.00 0.52 H new ATOM 0 HB3 LEU A 19 -1.526 3.338 -7.523 1.00 0.52 H new ATOM 0 HG LEU A 19 -2.364 0.760 -6.648 1.00 0.62 H new ATOM 0 HD11 LEU A 19 -3.754 0.024 -8.571 1.00 1.01 H new ATOM 0 HD12 LEU A 19 -4.588 1.269 -7.612 1.00 1.01 H new ATOM 0 HD13 LEU A 19 -3.822 1.702 -9.159 1.00 1.01 H new ATOM 0 HD21 LEU A 19 -1.282 0.033 -8.759 1.00 1.05 H new ATOM 0 HD22 LEU A 19 -1.320 1.710 -9.353 1.00 1.05 H new ATOM 0 HD23 LEU A 19 -0.323 1.289 -7.940 1.00 1.05 H new ATOM 309 N GLU A 20 -0.115 3.645 -5.079 1.00 0.29 N ATOM 310 CA GLU A 20 1.202 3.405 -4.519 1.00 0.29 C ATOM 311 C GLU A 20 1.159 3.555 -3.005 1.00 0.23 C ATOM 312 O GLU A 20 1.705 2.720 -2.296 1.00 0.25 O ATOM 313 CB GLU A 20 2.222 4.365 -5.134 1.00 0.37 C ATOM 314 CG GLU A 20 3.526 3.669 -5.526 1.00 0.76 C ATOM 315 CD GLU A 20 3.327 2.886 -6.832 1.00 2.82 C ATOM 316 OE1 GLU A 20 2.884 1.718 -6.738 1.00 4.12 O ATOM 317 OE2 GLU A 20 3.565 3.485 -7.911 1.00 3.88 O ATOM 0 H GLU A 20 -0.232 4.559 -5.517 1.00 0.29 H new ATOM 0 HA GLU A 20 1.509 2.386 -4.755 1.00 0.29 H new ATOM 0 HB2 GLU A 20 1.787 4.835 -6.016 1.00 0.37 H new ATOM 0 HB3 GLU A 20 2.440 5.162 -4.423 1.00 0.37 H new ATOM 0 HG2 GLU A 20 4.319 4.406 -5.651 1.00 0.76 H new ATOM 0 HG3 GLU A 20 3.841 2.993 -4.731 1.00 0.76 H new ATOM 324 N MET A 21 0.510 4.603 -2.491 1.00 0.22 N ATOM 325 CA MET A 21 0.377 4.781 -1.052 1.00 0.26 C ATOM 326 C MET A 21 -0.535 3.703 -0.514 1.00 0.25 C ATOM 327 O MET A 21 -0.203 3.080 0.480 1.00 0.25 O ATOM 328 CB MET A 21 -0.185 6.150 -0.668 1.00 0.36 C ATOM 329 CG MET A 21 0.611 6.744 0.495 1.00 0.53 C ATOM 330 SD MET A 21 -0.104 8.254 1.196 1.00 2.06 S ATOM 331 CE MET A 21 -0.409 9.183 -0.326 1.00 2.15 C ATOM 0 H MET A 21 0.072 5.335 -3.051 1.00 0.22 H new ATOM 0 HA MET A 21 1.375 4.713 -0.620 1.00 0.26 H new ATOM 0 HB2 MET A 21 -0.144 6.821 -1.526 1.00 0.36 H new ATOM 0 HB3 MET A 21 -1.234 6.054 -0.388 1.00 0.36 H new ATOM 0 HG2 MET A 21 0.693 5.995 1.283 1.00 0.53 H new ATOM 0 HG3 MET A 21 1.623 6.960 0.154 1.00 0.53 H new ATOM 0 HE1 MET A 21 -0.614 10.225 -0.081 1.00 2.15 H new ATOM 0 HE2 MET A 21 0.470 9.127 -0.969 1.00 2.15 H new ATOM 0 HE3 MET A 21 -1.267 8.757 -0.846 1.00 2.15 H new ATOM 341 N ALA A 22 -1.683 3.476 -1.159 1.00 0.29 N ATOM 342 CA ALA A 22 -2.568 2.409 -0.692 1.00 0.35 C ATOM 343 C ALA A 22 -1.844 1.057 -0.687 1.00 0.31 C ATOM 344 O ALA A 22 -1.911 0.306 0.284 1.00 0.32 O ATOM 345 CB ALA A 22 -3.829 2.337 -1.549 1.00 0.45 C ATOM 0 H ALA A 22 -2.011 3.994 -1.974 1.00 0.29 H new ATOM 0 HA ALA A 22 -2.861 2.642 0.332 1.00 0.35 H new ATOM 0 HB1 ALA A 22 -4.472 1.537 -1.183 1.00 0.45 H new ATOM 0 HB2 ALA A 22 -4.362 3.286 -1.492 1.00 0.45 H new ATOM 0 HB3 ALA A 22 -3.554 2.137 -2.585 1.00 0.45 H new ATOM 351 N ARG A 23 -1.148 0.723 -1.777 1.00 0.30 N ATOM 352 CA ARG A 23 -0.461 -0.562 -1.868 1.00 0.33 C ATOM 353 C ARG A 23 0.650 -0.664 -0.844 1.00 0.25 C ATOM 354 O ARG A 23 0.888 -1.749 -0.337 1.00 0.29 O ATOM 355 CB ARG A 23 0.143 -0.818 -3.247 1.00 0.42 C ATOM 356 CG ARG A 23 -0.903 -1.280 -4.262 1.00 1.81 C ATOM 357 CD ARG A 23 -0.238 -1.277 -5.639 1.00 2.07 C ATOM 358 NE ARG A 23 -0.995 -2.073 -6.613 1.00 2.89 N ATOM 359 CZ ARG A 23 -0.503 -2.457 -7.796 1.00 3.54 C ATOM 360 NH1 ARG A 23 0.680 -1.995 -8.205 1.00 4.04 N ATOM 361 NH2 ARG A 23 -1.194 -3.300 -8.564 1.00 4.56 N ATOM 0 H ARG A 23 -1.047 1.319 -2.599 1.00 0.30 H new ATOM 0 HA ARG A 23 -1.228 -1.313 -1.677 1.00 0.33 H new ATOM 0 HB2 ARG A 23 0.618 0.094 -3.608 1.00 0.42 H new ATOM 0 HB3 ARG A 23 0.924 -1.573 -3.164 1.00 0.42 H new ATOM 0 HG2 ARG A 23 -1.265 -2.278 -4.013 1.00 1.81 H new ATOM 0 HG3 ARG A 23 -1.767 -0.616 -4.252 1.00 1.81 H new ATOM 0 HD2 ARG A 23 -0.150 -0.251 -5.998 1.00 2.07 H new ATOM 0 HD3 ARG A 23 0.774 -1.673 -5.555 1.00 2.07 H new ATOM 0 HE ARG A 23 -1.948 -2.348 -6.375 1.00 2.89 H new ATOM 0 HH11 ARG A 23 1.207 -1.350 -7.616 1.00 4.04 H new ATOM 0 HH12 ARG A 23 1.057 -2.286 -9.107 1.00 4.04 H new ATOM 0 HH21 ARG A 23 -2.098 -3.652 -8.249 1.00 4.56 H new ATOM 0 HH22 ARG A 23 -0.819 -3.593 -9.466 1.00 4.56 H new ATOM 375 N ALA A 24 1.370 0.423 -0.590 1.00 0.21 N ATOM 376 CA ALA A 24 2.483 0.455 0.333 1.00 0.23 C ATOM 377 C ALA A 24 1.977 0.247 1.748 1.00 0.19 C ATOM 378 O ALA A 24 2.507 -0.593 2.457 1.00 0.21 O ATOM 379 CB ALA A 24 3.231 1.781 0.225 1.00 0.30 C ATOM 0 H ALA A 24 1.187 1.323 -1.033 1.00 0.21 H new ATOM 0 HA ALA A 24 3.176 -0.347 0.080 1.00 0.23 H new ATOM 0 HB1 ALA A 24 4.065 1.787 0.927 1.00 0.30 H new ATOM 0 HB2 ALA A 24 3.610 1.903 -0.790 1.00 0.30 H new ATOM 0 HB3 ALA A 24 2.553 2.601 0.461 1.00 0.30 H new ATOM 385 N GLU A 25 0.949 0.987 2.153 1.00 0.22 N ATOM 386 CA GLU A 25 0.279 0.867 3.437 1.00 0.29 C ATOM 387 C GLU A 25 -0.193 -0.564 3.632 1.00 0.27 C ATOM 388 O GLU A 25 -0.071 -1.106 4.719 1.00 0.31 O ATOM 389 CB GLU A 25 -0.885 1.860 3.513 1.00 0.41 C ATOM 390 CG GLU A 25 -1.675 1.704 4.818 1.00 0.71 C ATOM 391 CD GLU A 25 -2.727 2.804 4.963 1.00 1.74 C ATOM 392 OE1 GLU A 25 -3.761 2.703 4.268 1.00 3.16 O ATOM 393 OE2 GLU A 25 -2.480 3.730 5.768 1.00 2.44 O ATOM 0 H GLU A 25 0.545 1.718 1.567 1.00 0.22 H new ATOM 0 HA GLU A 25 0.974 1.108 4.242 1.00 0.29 H new ATOM 0 HB2 GLU A 25 -0.501 2.878 3.438 1.00 0.41 H new ATOM 0 HB3 GLU A 25 -1.551 1.707 2.663 1.00 0.41 H new ATOM 0 HG2 GLU A 25 -2.160 0.728 4.838 1.00 0.71 H new ATOM 0 HG3 GLU A 25 -0.991 1.737 5.666 1.00 0.71 H new ATOM 400 N GLN A 26 -0.701 -1.202 2.583 1.00 0.27 N ATOM 401 CA GLN A 26 -1.101 -2.589 2.638 1.00 0.32 C ATOM 402 C GLN A 26 0.114 -3.489 2.782 1.00 0.26 C ATOM 403 O GLN A 26 0.107 -4.400 3.605 1.00 0.29 O ATOM 404 CB GLN A 26 -1.961 -2.939 1.418 1.00 0.43 C ATOM 405 CG GLN A 26 -2.255 -4.437 1.236 1.00 0.58 C ATOM 406 CD GLN A 26 -3.017 -5.072 2.399 1.00 2.08 C ATOM 407 OE1 GLN A 26 -3.369 -4.425 3.375 1.00 3.59 O ATOM 408 NE2 GLN A 26 -3.306 -6.364 2.305 1.00 2.80 N ATOM 0 H GLN A 26 -0.844 -0.764 1.673 1.00 0.27 H new ATOM 0 HA GLN A 26 -1.718 -2.756 3.521 1.00 0.32 H new ATOM 0 HB2 GLN A 26 -2.908 -2.405 1.495 1.00 0.43 H new ATOM 0 HB3 GLN A 26 -1.460 -2.571 0.522 1.00 0.43 H new ATOM 0 HG2 GLN A 26 -2.831 -4.574 0.321 1.00 0.58 H new ATOM 0 HG3 GLN A 26 -1.312 -4.967 1.102 1.00 0.58 H new ATOM 0 HE21 GLN A 26 -3.008 -6.895 1.487 1.00 2.80 H new ATOM 0 HE22 GLN A 26 -3.826 -6.826 3.051 1.00 2.80 H new ATOM 417 N LEU A 27 1.177 -3.265 2.011 1.00 0.23 N ATOM 418 CA LEU A 27 2.344 -4.122 2.112 1.00 0.26 C ATOM 419 C LEU A 27 3.020 -3.905 3.459 1.00 0.23 C ATOM 420 O LEU A 27 3.716 -4.791 3.932 1.00 0.29 O ATOM 421 CB LEU A 27 3.333 -3.864 0.963 1.00 0.34 C ATOM 422 CG LEU A 27 3.366 -5.038 -0.030 1.00 0.48 C ATOM 423 CD1 LEU A 27 2.274 -4.879 -1.091 1.00 0.85 C ATOM 424 CD2 LEU A 27 4.731 -5.129 -0.716 1.00 0.76 C ATOM 0 H LEU A 27 1.250 -2.513 1.326 1.00 0.23 H new ATOM 0 HA LEU A 27 2.018 -5.159 2.034 1.00 0.26 H new ATOM 0 HB2 LEU A 27 3.052 -2.951 0.438 1.00 0.34 H new ATOM 0 HB3 LEU A 27 4.331 -3.703 1.370 1.00 0.34 H new ATOM 0 HG LEU A 27 3.188 -5.955 0.532 1.00 0.48 H new ATOM 0 HD11 LEU A 27 2.314 -5.720 -1.784 1.00 0.85 H new ATOM 0 HD12 LEU A 27 1.298 -4.854 -0.607 1.00 0.85 H new ATOM 0 HD13 LEU A 27 2.431 -3.950 -1.639 1.00 0.85 H new ATOM 0 HD21 LEU A 27 4.732 -5.966 -1.414 1.00 0.76 H new ATOM 0 HD22 LEU A 27 4.928 -4.204 -1.258 1.00 0.76 H new ATOM 0 HD23 LEU A 27 5.506 -5.282 0.035 1.00 0.76 H new ATOM 436 N ALA A 28 2.842 -2.736 4.070 1.00 0.20 N ATOM 437 CA ALA A 28 3.559 -2.317 5.259 1.00 0.27 C ATOM 438 C ALA A 28 2.844 -2.889 6.470 1.00 0.26 C ATOM 439 O ALA A 28 3.456 -3.518 7.327 1.00 0.28 O ATOM 440 CB ALA A 28 3.628 -0.790 5.324 1.00 0.33 C ATOM 0 H ALA A 28 2.175 -2.039 3.738 1.00 0.20 H new ATOM 0 HA ALA A 28 4.584 -2.687 5.236 1.00 0.27 H new ATOM 0 HB1 ALA A 28 4.169 -0.488 6.221 1.00 0.33 H new ATOM 0 HB2 ALA A 28 4.146 -0.411 4.443 1.00 0.33 H new ATOM 0 HB3 ALA A 28 2.618 -0.381 5.354 1.00 0.33 H new ATOM 446 N GLN A 29 1.524 -2.732 6.507 1.00 0.29 N ATOM 447 CA GLN A 29 0.675 -3.339 7.510 1.00 0.35 C ATOM 448 C GLN A 29 0.850 -4.853 7.444 1.00 0.29 C ATOM 449 O GLN A 29 0.956 -5.511 8.468 1.00 0.30 O ATOM 450 CB GLN A 29 -0.783 -2.927 7.271 1.00 0.48 C ATOM 451 CG GLN A 29 -1.704 -3.312 8.438 1.00 0.59 C ATOM 452 CD GLN A 29 -1.714 -2.257 9.542 1.00 1.97 C ATOM 453 OE1 GLN A 29 -0.687 -1.683 9.883 1.00 3.30 O ATOM 454 NE2 GLN A 29 -2.875 -1.987 10.128 1.00 2.68 N ATOM 0 H GLN A 29 1.012 -2.169 5.827 1.00 0.29 H new ATOM 0 HA GLN A 29 0.954 -2.999 8.507 1.00 0.35 H new ATOM 0 HB2 GLN A 29 -0.831 -1.849 7.115 1.00 0.48 H new ATOM 0 HB3 GLN A 29 -1.145 -3.398 6.357 1.00 0.48 H new ATOM 0 HG2 GLN A 29 -2.718 -3.454 8.065 1.00 0.59 H new ATOM 0 HG3 GLN A 29 -1.380 -4.266 8.854 1.00 0.59 H new ATOM 0 HE21 GLN A 29 -3.721 -2.474 9.832 1.00 2.68 H new ATOM 0 HE22 GLN A 29 -2.921 -1.293 10.874 1.00 2.68 H new ATOM 463 N GLN A 30 0.925 -5.420 6.241 1.00 0.25 N ATOM 464 CA GLN A 30 1.029 -6.853 6.023 1.00 0.27 C ATOM 465 C GLN A 30 2.487 -7.307 6.046 1.00 0.25 C ATOM 466 O GLN A 30 2.772 -8.490 5.919 1.00 0.47 O ATOM 467 CB GLN A 30 0.361 -7.214 4.692 1.00 0.39 C ATOM 468 CG GLN A 30 -0.155 -8.657 4.630 1.00 0.52 C ATOM 469 CD GLN A 30 -1.479 -8.814 5.377 1.00 1.88 C ATOM 470 OE1 GLN A 30 -1.583 -8.500 6.556 1.00 3.38 O ATOM 471 NE2 GLN A 30 -2.516 -9.301 4.708 1.00 2.47 N ATOM 0 H GLN A 30 0.915 -4.880 5.376 1.00 0.25 H new ATOM 0 HA GLN A 30 0.515 -7.374 6.831 1.00 0.27 H new ATOM 0 HB2 GLN A 30 -0.472 -6.532 4.517 1.00 0.39 H new ATOM 0 HB3 GLN A 30 1.075 -7.058 3.884 1.00 0.39 H new ATOM 0 HG2 GLN A 30 -0.287 -8.952 3.589 1.00 0.52 H new ATOM 0 HG3 GLN A 30 0.588 -9.328 5.060 1.00 0.52 H new ATOM 0 HE21 GLN A 30 -2.414 -9.558 3.726 1.00 2.47 H new ATOM 0 HE22 GLN A 30 -3.415 -9.418 5.175 1.00 2.47 H new ATOM 480 N ALA A 31 3.424 -6.380 6.216 1.00 0.19 N ATOM 481 CA ALA A 31 4.820 -6.674 6.450 1.00 0.25 C ATOM 482 C ALA A 31 5.066 -6.763 7.944 1.00 0.25 C ATOM 483 O ALA A 31 5.778 -7.654 8.379 1.00 0.32 O ATOM 484 CB ALA A 31 5.720 -5.599 5.838 1.00 0.32 C ATOM 0 H ALA A 31 3.221 -5.381 6.193 1.00 0.19 H new ATOM 0 HA ALA A 31 5.061 -7.625 5.975 1.00 0.25 H new ATOM 0 HB1 ALA A 31 6.764 -5.846 6.030 1.00 0.32 H new ATOM 0 HB2 ALA A 31 5.550 -5.551 4.762 1.00 0.32 H new ATOM 0 HB3 ALA A 31 5.488 -4.632 6.285 1.00 0.32 H new ATOM 490 N HIS A 32 4.534 -5.833 8.731 1.00 0.32 N ATOM 491 CA HIS A 32 4.847 -5.704 10.141 1.00 0.38 C ATOM 492 C HIS A 32 3.881 -6.549 10.940 1.00 0.36 C ATOM 493 O HIS A 32 4.295 -7.233 11.863 1.00 0.38 O ATOM 494 CB HIS A 32 4.778 -4.234 10.574 1.00 0.48 C ATOM 495 CG HIS A 32 5.911 -3.819 11.485 1.00 0.64 C ATOM 496 ND1 HIS A 32 5.820 -2.931 12.534 1.00 1.34 N ATOM 497 CD2 HIS A 32 7.214 -4.238 11.413 1.00 1.05 C ATOM 498 CE1 HIS A 32 7.046 -2.825 13.080 1.00 1.20 C ATOM 499 NE2 HIS A 32 7.925 -3.602 12.432 1.00 0.94 N ATOM 0 H HIS A 32 3.864 -5.140 8.397 1.00 0.32 H new ATOM 0 HA HIS A 32 5.863 -6.054 10.323 1.00 0.38 H new ATOM 0 HB2 HIS A 32 4.786 -3.601 9.686 1.00 0.48 H new ATOM 0 HB3 HIS A 32 3.830 -4.058 11.083 1.00 0.48 H new ATOM 0 HD2 HIS A 32 7.619 -4.936 10.695 1.00 1.05 H new ATOM 0 HE1 HIS A 32 7.288 -2.199 13.926 1.00 1.20 H new ATOM 0 HE2 HIS A 32 8.918 -3.708 12.642 1.00 0.94 H new ATOM 507 N SER A 33 2.604 -6.535 10.562 1.00 0.35 N ATOM 508 CA SER A 33 1.618 -7.434 11.150 1.00 0.41 C ATOM 509 C SER A 33 2.069 -8.862 10.886 1.00 0.36 C ATOM 510 O SER A 33 2.236 -9.659 11.811 1.00 0.37 O ATOM 511 CB SER A 33 0.214 -7.174 10.588 1.00 0.47 C ATOM 512 OG SER A 33 -0.751 -7.896 11.321 1.00 0.62 O ATOM 0 H SER A 33 2.229 -5.909 9.849 1.00 0.35 H new ATOM 0 HA SER A 33 1.552 -7.260 12.224 1.00 0.41 H new ATOM 0 HB2 SER A 33 -0.010 -6.108 10.631 1.00 0.47 H new ATOM 0 HB3 SER A 33 0.176 -7.466 9.538 1.00 0.47 H new ATOM 0 HG SER A 33 -1.642 -7.719 10.952 1.00 0.62 H new ATOM 518 N ASN A 34 2.344 -9.163 9.615 1.00 0.32 N ATOM 519 CA ASN A 34 2.794 -10.498 9.255 1.00 0.30 C ATOM 520 C ASN A 34 4.079 -10.845 9.981 1.00 0.31 C ATOM 521 O ASN A 34 4.158 -11.899 10.579 1.00 0.47 O ATOM 522 CB ASN A 34 2.948 -10.672 7.748 1.00 0.39 C ATOM 523 CG ASN A 34 3.226 -12.123 7.382 1.00 0.73 C ATOM 524 OD1 ASN A 34 2.733 -13.041 8.022 1.00 1.14 O ATOM 525 ND2 ASN A 34 4.007 -12.356 6.337 1.00 1.36 N ATOM 0 H ASN A 34 2.263 -8.511 8.835 1.00 0.32 H new ATOM 0 HA ASN A 34 2.019 -11.196 9.573 1.00 0.30 H new ATOM 0 HB2 ASN A 34 2.040 -10.336 7.247 1.00 0.39 H new ATOM 0 HB3 ASN A 34 3.762 -10.042 7.389 1.00 0.39 H new ATOM 0 HD21 ASN A 34 4.207 -13.315 6.053 1.00 1.36 H new ATOM 0 HD22 ASN A 34 4.408 -11.576 5.816 1.00 1.36 H new ATOM 532 N ARG A 35 5.077 -9.965 9.995 1.00 0.26 N ATOM 533 CA ARG A 35 6.316 -10.189 10.726 1.00 0.39 C ATOM 534 C ARG A 35 6.061 -10.309 12.213 1.00 0.44 C ATOM 535 O ARG A 35 6.848 -10.938 12.888 1.00 0.54 O ATOM 536 CB ARG A 35 7.360 -9.099 10.481 1.00 0.49 C ATOM 537 CG ARG A 35 8.028 -9.297 9.117 1.00 1.48 C ATOM 538 CD ARG A 35 8.773 -8.023 8.706 1.00 2.22 C ATOM 539 NE ARG A 35 8.683 -7.807 7.257 1.00 3.89 N ATOM 540 CZ ARG A 35 9.455 -8.363 6.318 1.00 4.87 C ATOM 541 NH1 ARG A 35 10.430 -9.203 6.665 1.00 4.74 N ATOM 542 NH2 ARG A 35 9.242 -8.080 5.032 1.00 6.70 N ATOM 0 H ARG A 35 5.047 -9.075 9.498 1.00 0.26 H new ATOM 0 HA ARG A 35 6.717 -11.128 10.344 1.00 0.39 H new ATOM 0 HB2 ARG A 35 6.887 -8.118 10.523 1.00 0.49 H new ATOM 0 HB3 ARG A 35 8.113 -9.124 11.269 1.00 0.49 H new ATOM 0 HG2 ARG A 35 8.723 -10.136 9.162 1.00 1.48 H new ATOM 0 HG3 ARG A 35 7.276 -9.546 8.368 1.00 1.48 H new ATOM 0 HD2 ARG A 35 8.353 -7.166 9.232 1.00 2.22 H new ATOM 0 HD3 ARG A 35 9.819 -8.097 9.002 1.00 2.22 H new ATOM 0 HE ARG A 35 7.957 -7.167 6.934 1.00 3.89 H new ATOM 0 HH11 ARG A 35 10.588 -9.423 7.648 1.00 4.74 H new ATOM 0 HH12 ARG A 35 11.018 -9.626 5.947 1.00 4.74 H new ATOM 0 HH21 ARG A 35 8.492 -7.441 4.768 1.00 6.70 H new ATOM 0 HH22 ARG A 35 9.829 -8.502 4.313 1.00 6.70 H new ATOM 556 N LYS A 36 4.999 -9.739 12.766 1.00 0.48 N ATOM 557 CA LYS A 36 4.775 -9.882 14.190 1.00 0.59 C ATOM 558 C LYS A 36 4.444 -11.337 14.491 1.00 0.38 C ATOM 559 O LYS A 36 5.035 -11.944 15.377 1.00 0.34 O ATOM 560 CB LYS A 36 3.719 -8.918 14.719 1.00 0.87 C ATOM 561 CG LYS A 36 4.142 -8.448 16.114 1.00 1.08 C ATOM 562 CD LYS A 36 3.027 -7.698 16.846 1.00 1.97 C ATOM 563 CE LYS A 36 3.630 -7.059 18.101 1.00 2.03 C ATOM 564 NZ LYS A 36 2.595 -6.521 19.010 1.00 2.92 N ATOM 0 H LYS A 36 4.300 -9.190 12.265 1.00 0.48 H new ATOM 0 HA LYS A 36 5.688 -9.610 14.720 1.00 0.59 H new ATOM 0 HB2 LYS A 36 3.615 -8.065 14.048 1.00 0.87 H new ATOM 0 HB3 LYS A 36 2.747 -9.409 14.764 1.00 0.87 H new ATOM 0 HG2 LYS A 36 4.445 -9.311 16.708 1.00 1.08 H new ATOM 0 HG3 LYS A 36 5.014 -7.800 16.026 1.00 1.08 H new ATOM 0 HD2 LYS A 36 2.594 -6.934 16.200 1.00 1.97 H new ATOM 0 HD3 LYS A 36 2.222 -8.381 17.116 1.00 1.97 H new ATOM 0 HE2 LYS A 36 4.227 -7.800 18.632 1.00 2.03 H new ATOM 0 HE3 LYS A 36 4.306 -6.256 17.808 1.00 2.03 H new ATOM 0 HZ1 LYS A 36 3.051 -6.099 19.844 1.00 2.92 H new ATOM 0 HZ2 LYS A 36 2.041 -5.794 18.514 1.00 2.92 H new ATOM 0 HZ3 LYS A 36 1.964 -7.291 19.312 1.00 2.92 H new ATOM 578 N LEU A 37 3.492 -11.903 13.746 1.00 0.40 N ATOM 579 CA LEU A 37 3.060 -13.280 13.966 1.00 0.48 C ATOM 580 C LEU A 37 4.072 -14.284 13.426 1.00 0.37 C ATOM 581 O LEU A 37 4.253 -15.347 14.002 1.00 0.53 O ATOM 582 CB LEU A 37 1.687 -13.544 13.330 1.00 0.81 C ATOM 583 CG LEU A 37 0.531 -12.986 14.177 1.00 1.51 C ATOM 584 CD1 LEU A 37 0.033 -11.643 13.636 1.00 2.26 C ATOM 585 CD2 LEU A 37 -0.633 -13.979 14.191 1.00 2.14 C ATOM 0 H LEU A 37 3.007 -11.427 12.986 1.00 0.40 H new ATOM 0 HA LEU A 37 2.983 -13.412 15.045 1.00 0.48 H new ATOM 0 HB2 LEU A 37 1.657 -13.094 12.338 1.00 0.81 H new ATOM 0 HB3 LEU A 37 1.551 -14.617 13.197 1.00 0.81 H new ATOM 0 HG LEU A 37 0.909 -12.834 15.188 1.00 1.51 H new ATOM 0 HD11 LEU A 37 -0.784 -11.280 14.260 1.00 2.26 H new ATOM 0 HD12 LEU A 37 0.849 -10.920 13.649 1.00 2.26 H new ATOM 0 HD13 LEU A 37 -0.321 -11.772 12.613 1.00 2.26 H new ATOM 0 HD21 LEU A 37 -1.448 -13.576 14.793 1.00 2.14 H new ATOM 0 HD22 LEU A 37 -0.982 -14.144 13.172 1.00 2.14 H new ATOM 0 HD23 LEU A 37 -0.299 -14.925 14.618 1.00 2.14 H new ATOM 597 N MET A 38 4.723 -13.964 12.317 1.00 0.25 N ATOM 598 CA MET A 38 5.688 -14.806 11.632 1.00 0.44 C ATOM 599 C MET A 38 6.909 -14.899 12.515 1.00 0.47 C ATOM 600 O MET A 38 7.450 -15.976 12.736 1.00 0.58 O ATOM 601 CB MET A 38 6.050 -14.166 10.293 1.00 0.57 C ATOM 602 CG MET A 38 7.016 -14.989 9.440 1.00 0.91 C ATOM 603 SD MET A 38 7.613 -14.067 7.994 1.00 2.27 S ATOM 604 CE MET A 38 8.566 -15.365 7.169 1.00 2.64 C ATOM 0 H MET A 38 4.585 -13.068 11.850 1.00 0.25 H new ATOM 0 HA MET A 38 5.284 -15.800 11.441 1.00 0.44 H new ATOM 0 HB2 MET A 38 5.135 -13.999 9.725 1.00 0.57 H new ATOM 0 HB3 MET A 38 6.493 -13.188 10.480 1.00 0.57 H new ATOM 0 HG2 MET A 38 7.866 -15.295 10.050 1.00 0.91 H new ATOM 0 HG3 MET A 38 6.518 -15.900 9.107 1.00 0.91 H new ATOM 0 HE1 MET A 38 9.006 -14.968 6.254 1.00 2.64 H new ATOM 0 HE2 MET A 38 9.359 -15.712 7.832 1.00 2.64 H new ATOM 0 HE3 MET A 38 7.908 -16.199 6.923 1.00 2.64 H new ATOM 614 N GLU A 39 7.335 -13.744 13.027 1.00 0.44 N ATOM 615 CA GLU A 39 8.512 -13.728 13.887 1.00 0.60 C ATOM 616 C GLU A 39 8.214 -14.409 15.226 1.00 0.58 C ATOM 617 O GLU A 39 9.134 -14.865 15.899 1.00 0.70 O ATOM 618 CB GLU A 39 9.039 -12.299 14.030 1.00 0.82 C ATOM 619 CG GLU A 39 10.439 -12.223 14.648 1.00 1.39 C ATOM 620 CD GLU A 39 11.247 -11.068 14.047 1.00 2.81 C ATOM 621 OE1 GLU A 39 10.730 -9.928 14.057 1.00 3.26 O ATOM 622 OE2 GLU A 39 12.367 -11.343 13.562 1.00 4.08 O ATOM 0 H GLU A 39 6.898 -12.836 12.867 1.00 0.44 H new ATOM 0 HA GLU A 39 9.311 -14.310 13.428 1.00 0.60 H new ATOM 0 HB2 GLU A 39 9.058 -11.827 13.048 1.00 0.82 H new ATOM 0 HB3 GLU A 39 8.347 -11.725 14.646 1.00 0.82 H new ATOM 0 HG2 GLU A 39 10.357 -12.090 15.727 1.00 1.39 H new ATOM 0 HG3 GLU A 39 10.965 -13.163 14.482 1.00 1.39 H new ATOM 629 N ILE A 40 6.936 -14.523 15.610 1.00 0.50 N ATOM 630 CA ILE A 40 6.579 -15.256 16.821 1.00 0.56 C ATOM 631 C ILE A 40 6.600 -16.759 16.562 1.00 0.50 C ATOM 632 O ILE A 40 7.099 -17.531 17.379 1.00 0.57 O ATOM 633 CB ILE A 40 5.239 -14.764 17.410 1.00 0.62 C ATOM 634 CG1 ILE A 40 5.462 -14.316 18.866 1.00 0.78 C ATOM 635 CG2 ILE A 40 4.048 -15.736 17.346 1.00 0.62 C ATOM 636 CD1 ILE A 40 5.911 -15.451 19.798 1.00 0.81 C ATOM 0 H ILE A 40 6.146 -14.122 15.105 1.00 0.50 H new ATOM 0 HA ILE A 40 7.331 -15.053 17.583 1.00 0.56 H new ATOM 0 HB ILE A 40 4.942 -13.942 16.759 1.00 0.62 H new ATOM 0 HG12 ILE A 40 6.212 -13.525 18.883 1.00 0.78 H new ATOM 0 HG13 ILE A 40 4.537 -13.886 19.251 1.00 0.78 H new ATOM 0 HG21 ILE A 40 3.171 -15.267 17.793 1.00 0.62 H new ATOM 0 HG22 ILE A 40 3.836 -15.984 16.306 1.00 0.62 H new ATOM 0 HG23 ILE A 40 4.291 -16.646 17.894 1.00 0.62 H new ATOM 0 HD11 ILE A 40 6.048 -15.061 20.806 1.00 0.81 H new ATOM 0 HD12 ILE A 40 5.151 -16.233 19.812 1.00 0.81 H new ATOM 0 HD13 ILE A 40 6.852 -15.866 19.438 1.00 0.81 H new ATOM 648 N ILE A 41 6.028 -17.189 15.439 1.00 0.43 N ATOM 649 CA ILE A 41 5.873 -18.599 15.098 1.00 0.47 C ATOM 650 C ILE A 41 7.149 -19.073 14.386 1.00 0.56 C ATOM 651 O ILE A 41 7.129 -19.625 13.290 1.00 0.77 O ATOM 652 CB ILE A 41 4.533 -18.783 14.342 1.00 0.61 C ATOM 653 CG1 ILE A 41 3.917 -20.185 14.503 1.00 1.31 C ATOM 654 CG2 ILE A 41 4.557 -18.338 12.874 1.00 1.36 C ATOM 655 CD1 ILE A 41 4.781 -21.355 14.024 1.00 2.59 C ATOM 0 H ILE A 41 5.654 -16.557 14.731 1.00 0.43 H new ATOM 0 HA ILE A 41 5.786 -19.252 15.967 1.00 0.47 H new ATOM 0 HB ILE A 41 3.865 -18.086 14.848 1.00 0.61 H new ATOM 0 HG12 ILE A 41 3.683 -20.339 15.556 1.00 1.31 H new ATOM 0 HG13 ILE A 41 2.972 -20.210 13.960 1.00 1.31 H new ATOM 0 HG21 ILE A 41 3.577 -18.504 12.427 1.00 1.36 H new ATOM 0 HG22 ILE A 41 4.806 -17.278 12.819 1.00 1.36 H new ATOM 0 HG23 ILE A 41 5.306 -18.915 12.331 1.00 1.36 H new ATOM 0 HD11 ILE A 41 4.247 -22.292 14.186 1.00 2.59 H new ATOM 0 HD12 ILE A 41 4.995 -21.238 12.962 1.00 2.59 H new ATOM 0 HD13 ILE A 41 5.717 -21.369 14.583 1.00 2.59 H new HETATM 667 N NH2 A 42 8.298 -18.875 15.029 0.00 0.57 N TER 670 NH2 A 42