USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 580 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 75 SER OG : rot -136:sc= -0.0423! USER MOD Set 1.2: A 80 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 15 GLN : amide:sc= -1.26 K(o=-2.9,f=-4.1) USER MOD Set 2.2: A 55 THR OG1 : rot -179:sc= -1.64 USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot -56:sc= 1.32 USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 3 SER OG : rot 90:sc= -0.833 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 100:sc= -1.2 USER MOD Single : A 9 THR OG1 : rot -110:sc= -3.05! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0332 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.61 K(o=-0.61,f=-1.4) USER MOD Single : A 40 SER OG : rot -89:sc= -0.033 USER MOD Single : A 41 SER OG : rot 68:sc= -1.14 USER MOD Single : A 44 THR OG1 : rot -20:sc= -1.24 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= -0.119 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 76 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.331 -3.247 8.930 1.00 5.18 N ATOM 2 CA SER A 1 -4.102 -2.831 9.583 1.00 4.58 C ATOM 3 C SER A 1 -3.159 -4.026 9.733 1.00 3.64 C ATOM 4 O SER A 1 -2.825 -4.423 10.848 1.00 3.77 O ATOM 5 CB SER A 1 -4.388 -2.207 10.951 1.00 5.24 C ATOM 6 OG SER A 1 -5.107 -0.982 10.838 1.00 6.27 O ATOM 0 H1 SER A 1 -5.966 -2.429 8.832 1.00 5.18 H new ATOM 0 H2 SER A 1 -5.111 -3.630 7.988 1.00 5.18 H new ATOM 0 H3 SER A 1 -5.797 -3.980 9.502 1.00 5.18 H new ATOM 0 HA SER A 1 -3.624 -2.074 8.961 1.00 4.58 H new ATOM 0 HB2 SER A 1 -4.960 -2.909 11.557 1.00 5.24 H new ATOM 0 HB3 SER A 1 -3.447 -2.029 11.472 1.00 5.24 H new ATOM 0 HG SER A 1 -4.615 -0.366 10.256 1.00 6.27 H new ATOM 12 N HIS A 2 -2.754 -4.567 8.592 1.00 3.50 N ATOM 13 CA HIS A 2 -1.856 -5.708 8.582 1.00 3.11 C ATOM 14 C HIS A 2 -0.675 -5.424 7.652 1.00 2.37 C ATOM 15 O HIS A 2 -0.554 -4.324 7.115 1.00 2.71 O ATOM 16 CB HIS A 2 -2.608 -6.988 8.212 1.00 4.38 C ATOM 17 CG HIS A 2 -3.634 -7.416 9.234 1.00 4.86 C ATOM 18 ND1 HIS A 2 -4.957 -7.014 9.181 1.00 5.79 N ATOM 19 CD2 HIS A 2 -3.517 -8.213 10.334 1.00 5.25 C ATOM 20 CE1 HIS A 2 -5.599 -7.552 10.208 1.00 6.29 C ATOM 21 NE2 HIS A 2 -4.704 -8.294 10.922 1.00 5.98 N ATOM 0 H HIS A 2 -3.032 -4.235 7.668 1.00 3.50 H new ATOM 0 HA HIS A 2 -1.455 -5.868 9.583 1.00 3.11 H new ATOM 0 HB2 HIS A 2 -3.105 -6.841 7.253 1.00 4.38 H new ATOM 0 HB3 HIS A 2 -1.887 -7.794 8.077 1.00 4.38 H new ATOM 0 HD2 HIS A 2 -2.612 -8.697 10.670 1.00 5.25 H new ATOM 0 HE1 HIS A 2 -6.646 -7.425 10.439 1.00 6.29 H new ATOM 0 HE2 HIS A 2 -4.913 -8.824 11.768 1.00 5.98 H new ATOM 29 N SER A 3 0.166 -6.435 7.490 1.00 2.33 N ATOM 30 CA SER A 3 1.334 -6.308 6.634 1.00 1.75 C ATOM 31 C SER A 3 0.986 -5.482 5.394 1.00 1.75 C ATOM 32 O SER A 3 -0.146 -5.525 4.914 1.00 2.50 O ATOM 33 CB SER A 3 1.868 -7.682 6.225 1.00 2.19 C ATOM 34 OG SER A 3 1.088 -8.271 5.189 1.00 2.71 O ATOM 0 H SER A 3 0.062 -7.346 7.937 1.00 2.33 H new ATOM 0 HA SER A 3 2.116 -5.797 7.195 1.00 1.75 H new ATOM 0 HB2 SER A 3 2.901 -7.585 5.890 1.00 2.19 H new ATOM 0 HB3 SER A 3 1.875 -8.341 7.093 1.00 2.19 H new ATOM 0 HG SER A 3 1.449 -8.006 4.317 1.00 2.71 H new ATOM 40 N VAL A 4 1.979 -4.750 4.912 1.00 1.29 N ATOM 41 CA VAL A 4 1.791 -3.916 3.737 1.00 1.27 C ATOM 42 C VAL A 4 2.453 -4.587 2.531 1.00 1.31 C ATOM 43 O VAL A 4 1.774 -4.964 1.577 1.00 2.44 O ATOM 44 CB VAL A 4 2.325 -2.508 4.005 1.00 1.48 C ATOM 45 CG1 VAL A 4 2.416 -1.700 2.709 1.00 2.78 C ATOM 46 CG2 VAL A 4 1.465 -1.784 5.043 1.00 1.88 C ATOM 0 H VAL A 4 2.916 -4.717 5.313 1.00 1.29 H new ATOM 0 HA VAL A 4 0.730 -3.809 3.509 1.00 1.27 H new ATOM 0 HB VAL A 4 3.332 -2.603 4.412 1.00 1.48 H new ATOM 0 HG11 VAL A 4 2.798 -0.703 2.928 1.00 2.78 H new ATOM 0 HG12 VAL A 4 3.089 -2.202 2.014 1.00 2.78 H new ATOM 0 HG13 VAL A 4 1.426 -1.618 2.261 1.00 2.78 H new ATOM 0 HG21 VAL A 4 1.866 -0.785 5.215 1.00 1.88 H new ATOM 0 HG22 VAL A 4 0.441 -1.706 4.677 1.00 1.88 H new ATOM 0 HG23 VAL A 4 1.474 -2.345 5.978 1.00 1.88 H new ATOM 56 N LYS A 5 3.769 -4.715 2.613 1.00 1.56 N ATOM 57 CA LYS A 5 4.529 -5.332 1.540 1.00 1.56 C ATOM 58 C LYS A 5 3.919 -4.934 0.194 1.00 1.46 C ATOM 59 O LYS A 5 3.256 -3.904 0.089 1.00 1.85 O ATOM 60 CB LYS A 5 4.620 -6.845 1.749 1.00 1.65 C ATOM 61 CG LYS A 5 5.124 -7.173 3.156 1.00 1.72 C ATOM 62 CD LYS A 5 6.330 -6.306 3.523 1.00 3.50 C ATOM 63 CE LYS A 5 7.497 -6.556 2.566 1.00 4.08 C ATOM 64 NZ LYS A 5 8.740 -5.951 3.095 1.00 5.72 N ATOM 0 H LYS A 5 4.328 -4.402 3.406 1.00 1.56 H new ATOM 0 HA LYS A 5 5.557 -4.970 1.545 1.00 1.56 H new ATOM 0 HB2 LYS A 5 3.640 -7.297 1.595 1.00 1.65 H new ATOM 0 HB3 LYS A 5 5.291 -7.279 1.008 1.00 1.65 H new ATOM 0 HG2 LYS A 5 4.324 -7.014 3.879 1.00 1.72 H new ATOM 0 HG3 LYS A 5 5.399 -8.226 3.211 1.00 1.72 H new ATOM 0 HD2 LYS A 5 6.049 -5.253 3.492 1.00 3.50 H new ATOM 0 HD3 LYS A 5 6.640 -6.523 4.545 1.00 3.50 H new ATOM 0 HE2 LYS A 5 7.638 -7.628 2.427 1.00 4.08 H new ATOM 0 HE3 LYS A 5 7.269 -6.135 1.587 1.00 4.08 H new ATOM 0 HZ1 LYS A 5 9.522 -6.130 2.433 1.00 5.72 H new ATOM 0 HZ2 LYS A 5 8.607 -4.925 3.205 1.00 5.72 H new ATOM 0 HZ3 LYS A 5 8.965 -6.372 4.019 1.00 5.72 H new ATOM 78 N ILE A 6 4.164 -5.774 -0.802 1.00 1.26 N ATOM 79 CA ILE A 6 3.647 -5.523 -2.137 1.00 1.30 C ATOM 80 C ILE A 6 2.500 -6.492 -2.425 1.00 1.01 C ATOM 81 O ILE A 6 2.686 -7.707 -2.392 1.00 1.37 O ATOM 82 CB ILE A 6 4.777 -5.581 -3.168 1.00 1.72 C ATOM 83 CG1 ILE A 6 5.873 -6.553 -2.727 1.00 2.78 C ATOM 84 CG2 ILE A 6 5.330 -4.184 -3.455 1.00 2.21 C ATOM 85 CD1 ILE A 6 6.792 -5.906 -1.687 1.00 2.32 C ATOM 0 H ILE A 6 4.713 -6.629 -0.711 1.00 1.26 H new ATOM 0 HA ILE A 6 3.237 -4.515 -2.205 1.00 1.30 H new ATOM 0 HB ILE A 6 4.367 -5.962 -4.103 1.00 1.72 H new ATOM 0 HG12 ILE A 6 5.420 -7.452 -2.309 1.00 2.78 H new ATOM 0 HG13 ILE A 6 6.459 -6.864 -3.592 1.00 2.78 H new ATOM 0 HG21 ILE A 6 6.131 -4.254 -4.191 1.00 2.21 H new ATOM 0 HG22 ILE A 6 4.533 -3.550 -3.845 1.00 2.21 H new ATOM 0 HG23 ILE A 6 5.720 -3.751 -2.534 1.00 2.21 H new ATOM 0 HD11 ILE A 6 7.563 -6.617 -1.390 1.00 2.32 H new ATOM 0 HD12 ILE A 6 7.261 -5.021 -2.117 1.00 2.32 H new ATOM 0 HD13 ILE A 6 6.207 -5.619 -0.813 1.00 2.32 H new ATOM 97 N TYR A 7 1.339 -5.919 -2.703 1.00 1.00 N ATOM 98 CA TYR A 7 0.161 -6.717 -2.998 1.00 0.70 C ATOM 99 C TYR A 7 -0.868 -5.905 -3.786 1.00 0.62 C ATOM 100 O TYR A 7 -0.889 -4.678 -3.707 1.00 0.68 O ATOM 101 CB TYR A 7 -0.438 -7.100 -1.643 1.00 0.64 C ATOM 102 CG TYR A 7 0.449 -8.028 -0.811 1.00 0.87 C ATOM 103 CD1 TYR A 7 0.886 -9.225 -1.341 1.00 1.86 C ATOM 104 CD2 TYR A 7 0.812 -7.667 0.471 1.00 2.10 C ATOM 105 CE1 TYR A 7 1.720 -10.098 -0.557 1.00 1.96 C ATOM 106 CE2 TYR A 7 1.647 -8.542 1.255 1.00 2.41 C ATOM 107 CZ TYR A 7 2.060 -9.712 0.702 1.00 1.57 C ATOM 108 OH TYR A 7 2.848 -10.538 1.442 1.00 1.95 O ATOM 0 H TYR A 7 1.188 -4.911 -2.730 1.00 1.00 H new ATOM 0 HA TYR A 7 0.427 -7.587 -3.599 1.00 0.70 H new ATOM 0 HB2 TYR A 7 -0.631 -6.191 -1.073 1.00 0.64 H new ATOM 0 HB3 TYR A 7 -1.401 -7.585 -1.807 1.00 0.64 H new ATOM 0 HD1 TYR A 7 0.602 -9.507 -2.344 1.00 1.86 H new ATOM 0 HD2 TYR A 7 0.471 -6.730 0.886 1.00 2.10 H new ATOM 0 HE1 TYR A 7 2.068 -11.038 -0.959 1.00 1.96 H new ATOM 0 HE2 TYR A 7 1.938 -8.273 2.260 1.00 2.41 H new ATOM 0 HH TYR A 7 3.774 -10.219 1.414 1.00 1.95 H new ATOM 118 N ASP A 8 -1.698 -6.623 -4.529 1.00 0.54 N ATOM 119 CA ASP A 8 -2.728 -5.985 -5.331 1.00 0.53 C ATOM 120 C ASP A 8 -4.002 -5.838 -4.496 1.00 0.56 C ATOM 121 O ASP A 8 -5.105 -6.043 -4.998 1.00 0.70 O ATOM 122 CB ASP A 8 -3.065 -6.825 -6.564 1.00 0.57 C ATOM 123 CG ASP A 8 -3.502 -8.262 -6.268 1.00 0.80 C ATOM 124 OD1 ASP A 8 -4.700 -8.439 -5.962 1.00 1.73 O ATOM 125 OD2 ASP A 8 -2.626 -9.150 -6.354 1.00 1.96 O ATOM 0 H ASP A 8 -1.678 -7.641 -4.592 1.00 0.54 H new ATOM 0 HA ASP A 8 -2.353 -5.012 -5.649 1.00 0.53 H new ATOM 0 HB2 ASP A 8 -3.860 -6.326 -7.119 1.00 0.57 H new ATOM 0 HB3 ASP A 8 -2.192 -6.854 -7.215 1.00 0.57 H new ATOM 130 N THR A 9 -3.806 -5.484 -3.234 1.00 0.57 N ATOM 131 CA THR A 9 -4.924 -5.307 -2.324 1.00 0.65 C ATOM 132 C THR A 9 -5.337 -3.835 -2.266 1.00 0.54 C ATOM 133 O THR A 9 -4.801 -3.068 -1.467 1.00 0.58 O ATOM 134 CB THR A 9 -4.524 -5.881 -0.964 1.00 0.83 C ATOM 135 OG1 THR A 9 -5.702 -5.755 -0.172 1.00 1.08 O ATOM 136 CG2 THR A 9 -3.495 -5.009 -0.241 1.00 0.79 C ATOM 0 H THR A 9 -2.889 -5.315 -2.821 1.00 0.57 H new ATOM 0 HA THR A 9 -5.806 -5.845 -2.672 1.00 0.65 H new ATOM 0 HB THR A 9 -4.120 -6.884 -1.099 1.00 0.83 H new ATOM 0 HG1 THR A 9 -5.564 -5.068 0.513 1.00 1.08 H new ATOM 0 HG21 THR A 9 -3.245 -5.461 0.719 1.00 0.79 H new ATOM 0 HG22 THR A 9 -2.594 -4.929 -0.850 1.00 0.79 H new ATOM 0 HG23 THR A 9 -3.912 -4.015 -0.077 1.00 0.79 H new ATOM 144 N CYS A 10 -6.286 -3.485 -3.121 1.00 0.48 N ATOM 145 CA CYS A 10 -6.776 -2.118 -3.176 1.00 0.44 C ATOM 146 C CYS A 10 -8.242 -2.151 -3.611 1.00 0.56 C ATOM 147 O CYS A 10 -8.644 -3.014 -4.391 1.00 0.83 O ATOM 148 CB CYS A 10 -5.925 -1.249 -4.105 1.00 0.39 C ATOM 149 SG CYS A 10 -6.273 0.545 -4.009 1.00 0.53 S ATOM 0 H CYS A 10 -6.729 -4.124 -3.781 1.00 0.48 H new ATOM 0 HA CYS A 10 -6.701 -1.662 -2.189 1.00 0.44 H new ATOM 0 HB2 CYS A 10 -4.873 -1.414 -3.871 1.00 0.39 H new ATOM 0 HB3 CYS A 10 -6.079 -1.580 -5.132 1.00 0.39 H new ATOM 154 N ILE A 11 -9.003 -1.200 -3.088 1.00 0.55 N ATOM 155 CA ILE A 11 -10.417 -1.110 -3.412 1.00 0.72 C ATOM 156 C ILE A 11 -10.679 0.193 -4.172 1.00 0.68 C ATOM 157 O ILE A 11 -11.407 0.200 -5.163 1.00 0.81 O ATOM 158 CB ILE A 11 -11.267 -1.268 -2.150 1.00 0.89 C ATOM 159 CG1 ILE A 11 -11.058 -0.089 -1.198 1.00 0.99 C ATOM 160 CG2 ILE A 11 -10.994 -2.611 -1.470 1.00 0.93 C ATOM 161 CD1 ILE A 11 -12.045 1.040 -1.497 1.00 1.30 C ATOM 0 H ILE A 11 -8.667 -0.485 -2.442 1.00 0.55 H new ATOM 0 HA ILE A 11 -10.711 -1.928 -4.070 1.00 0.72 H new ATOM 0 HB ILE A 11 -12.317 -1.263 -2.442 1.00 0.89 H new ATOM 0 HG12 ILE A 11 -11.183 -0.423 -0.168 1.00 0.99 H new ATOM 0 HG13 ILE A 11 -10.037 0.282 -1.291 1.00 0.99 H new ATOM 0 HG21 ILE A 11 -11.611 -2.698 -0.576 1.00 0.93 H new ATOM 0 HG22 ILE A 11 -11.235 -3.422 -2.157 1.00 0.93 H new ATOM 0 HG23 ILE A 11 -9.942 -2.671 -1.192 1.00 0.93 H new ATOM 0 HD11 ILE A 11 -11.874 1.865 -0.806 1.00 1.30 H new ATOM 0 HD12 ILE A 11 -11.901 1.388 -2.520 1.00 1.30 H new ATOM 0 HD13 ILE A 11 -13.064 0.673 -1.379 1.00 1.30 H new ATOM 173 N GLY A 12 -10.072 1.261 -3.677 1.00 0.73 N ATOM 174 CA GLY A 12 -10.231 2.565 -4.297 1.00 0.78 C ATOM 175 C GLY A 12 -10.424 3.654 -3.240 1.00 0.81 C ATOM 176 O GLY A 12 -11.286 4.520 -3.385 1.00 1.14 O ATOM 0 H GLY A 12 -9.469 1.250 -2.854 1.00 0.73 H new ATOM 0 HA2 GLY A 12 -9.354 2.793 -4.903 1.00 0.78 H new ATOM 0 HA3 GLY A 12 -11.089 2.550 -4.970 1.00 0.78 H new ATOM 180 N CYS A 13 -9.608 3.576 -2.199 1.00 0.73 N ATOM 181 CA CYS A 13 -9.679 4.544 -1.117 1.00 0.82 C ATOM 182 C CYS A 13 -8.392 5.371 -1.128 1.00 0.92 C ATOM 183 O CYS A 13 -7.506 5.136 -1.949 1.00 1.21 O ATOM 184 CB CYS A 13 -9.909 3.866 0.235 1.00 0.85 C ATOM 185 SG CYS A 13 -8.412 3.693 1.272 1.00 0.73 S ATOM 0 H CYS A 13 -8.894 2.857 -2.082 1.00 0.73 H new ATOM 0 HA CYS A 13 -10.535 5.202 -1.270 1.00 0.82 H new ATOM 0 HB2 CYS A 13 -10.654 4.437 0.790 1.00 0.85 H new ATOM 0 HB3 CYS A 13 -10.330 2.876 0.062 1.00 0.85 H new ATOM 190 N THR A 14 -8.329 6.323 -0.208 1.00 0.97 N ATOM 191 CA THR A 14 -7.166 7.186 -0.102 1.00 1.10 C ATOM 192 C THR A 14 -6.302 6.772 1.091 1.00 1.03 C ATOM 193 O THR A 14 -5.139 7.160 1.183 1.00 2.26 O ATOM 194 CB THR A 14 -7.657 8.633 -0.025 1.00 1.58 C ATOM 195 OG1 THR A 14 -8.631 8.614 1.015 1.00 2.33 O ATOM 196 CG2 THR A 14 -8.445 9.052 -1.267 1.00 2.28 C ATOM 0 H THR A 14 -9.066 6.515 0.471 1.00 0.97 H new ATOM 0 HA THR A 14 -6.522 7.093 -0.977 1.00 1.10 H new ATOM 0 HB THR A 14 -6.804 9.299 0.104 1.00 1.58 H new ATOM 0 HG1 THR A 14 -9.001 9.514 1.134 1.00 2.33 H new ATOM 0 HG21 THR A 14 -8.770 10.087 -1.160 1.00 2.28 H new ATOM 0 HG22 THR A 14 -7.811 8.960 -2.149 1.00 2.28 H new ATOM 0 HG23 THR A 14 -9.317 8.408 -1.379 1.00 2.28 H new ATOM 204 N GLN A 15 -6.905 5.991 1.975 1.00 0.80 N ATOM 205 CA GLN A 15 -6.206 5.520 3.159 1.00 0.59 C ATOM 206 C GLN A 15 -4.971 4.710 2.759 1.00 0.82 C ATOM 207 O GLN A 15 -5.006 3.960 1.784 1.00 2.15 O ATOM 208 CB GLN A 15 -7.135 4.699 4.053 1.00 0.60 C ATOM 209 CG GLN A 15 -6.727 3.224 4.060 1.00 0.60 C ATOM 210 CD GLN A 15 -7.683 2.394 4.920 1.00 0.71 C ATOM 211 OE1 GLN A 15 -8.581 2.907 5.567 1.00 0.98 O ATOM 212 NE2 GLN A 15 -7.441 1.087 4.890 1.00 0.65 N ATOM 0 H GLN A 15 -7.871 5.672 1.895 1.00 0.80 H new ATOM 0 HA GLN A 15 -5.877 6.387 3.732 1.00 0.59 H new ATOM 0 HB2 GLN A 15 -7.109 5.092 5.069 1.00 0.60 H new ATOM 0 HB3 GLN A 15 -8.162 4.794 3.701 1.00 0.60 H new ATOM 0 HG2 GLN A 15 -6.723 2.839 3.040 1.00 0.60 H new ATOM 0 HG3 GLN A 15 -5.711 3.126 4.442 1.00 0.60 H new ATOM 0 HE21 GLN A 15 -6.672 0.723 4.327 1.00 0.65 H new ATOM 0 HE22 GLN A 15 -8.024 0.448 5.430 1.00 0.65 H new ATOM 221 N CYS A 16 -3.910 4.889 3.531 1.00 0.78 N ATOM 222 CA CYS A 16 -2.666 4.184 3.269 1.00 0.58 C ATOM 223 C CYS A 16 -1.821 5.036 2.320 1.00 0.62 C ATOM 224 O CYS A 16 -0.608 5.143 2.490 1.00 0.89 O ATOM 225 CB CYS A 16 -2.918 2.783 2.707 1.00 0.66 C ATOM 226 SG CYS A 16 -2.722 2.636 0.894 1.00 0.84 S ATOM 0 H CYS A 16 -3.885 5.512 4.338 1.00 0.78 H new ATOM 0 HA CYS A 16 -2.124 4.038 4.203 1.00 0.58 H new ATOM 0 HB2 CYS A 16 -2.234 2.085 3.190 1.00 0.66 H new ATOM 0 HB3 CYS A 16 -3.929 2.476 2.975 1.00 0.66 H new ATOM 231 N VAL A 17 -2.497 5.620 1.340 1.00 0.61 N ATOM 232 CA VAL A 17 -1.823 6.459 0.365 1.00 0.68 C ATOM 233 C VAL A 17 -1.816 7.906 0.860 1.00 0.74 C ATOM 234 O VAL A 17 -1.740 8.839 0.062 1.00 1.09 O ATOM 235 CB VAL A 17 -2.483 6.300 -1.007 1.00 0.72 C ATOM 236 CG1 VAL A 17 -1.636 6.950 -2.102 1.00 0.97 C ATOM 237 CG2 VAL A 17 -2.747 4.826 -1.321 1.00 0.91 C ATOM 0 H VAL A 17 -3.503 5.528 1.201 1.00 0.61 H new ATOM 0 HA VAL A 17 -0.784 6.150 0.250 1.00 0.68 H new ATOM 0 HB VAL A 17 -3.444 6.814 -0.978 1.00 0.72 H new ATOM 0 HG11 VAL A 17 -2.128 6.822 -3.066 1.00 0.97 H new ATOM 0 HG12 VAL A 17 -1.522 8.013 -1.891 1.00 0.97 H new ATOM 0 HG13 VAL A 17 -0.654 6.478 -2.130 1.00 0.97 H new ATOM 0 HG21 VAL A 17 -3.216 4.741 -2.301 1.00 0.91 H new ATOM 0 HG22 VAL A 17 -1.804 4.280 -1.322 1.00 0.91 H new ATOM 0 HG23 VAL A 17 -3.409 4.406 -0.564 1.00 0.91 H new ATOM 247 N ARG A 18 -1.898 8.048 2.175 1.00 0.54 N ATOM 248 CA ARG A 18 -1.903 9.367 2.787 1.00 0.58 C ATOM 249 C ARG A 18 -0.889 9.424 3.931 1.00 0.56 C ATOM 250 O ARG A 18 -0.030 10.304 3.961 1.00 0.65 O ATOM 251 CB ARG A 18 -3.290 9.719 3.325 1.00 0.72 C ATOM 252 CG ARG A 18 -3.914 10.866 2.527 1.00 0.94 C ATOM 253 CD ARG A 18 -4.188 10.444 1.082 1.00 1.01 C ATOM 254 NE ARG A 18 -3.731 11.500 0.151 1.00 1.27 N ATOM 255 CZ ARG A 18 -4.247 12.736 0.106 1.00 2.36 C ATOM 256 NH1 ARG A 18 -5.239 13.079 0.940 1.00 3.65 N ATOM 257 NH2 ARG A 18 -3.770 13.629 -0.772 1.00 2.55 N ATOM 0 H ARG A 18 -1.962 7.272 2.834 1.00 0.54 H new ATOM 0 HA ARG A 18 -1.630 10.091 2.019 1.00 0.58 H new ATOM 0 HB2 ARG A 18 -3.936 8.843 3.275 1.00 0.72 H new ATOM 0 HB3 ARG A 18 -3.216 10.001 4.375 1.00 0.72 H new ATOM 0 HG2 ARG A 18 -4.844 11.179 3.001 1.00 0.94 H new ATOM 0 HG3 ARG A 18 -3.245 11.727 2.538 1.00 0.94 H new ATOM 0 HD2 ARG A 18 -3.674 9.508 0.864 1.00 1.01 H new ATOM 0 HD3 ARG A 18 -5.254 10.262 0.943 1.00 1.01 H new ATOM 0 HE ARG A 18 -2.976 11.273 -0.497 1.00 1.27 H new ATOM 0 HH11 ARG A 18 -5.601 12.399 1.609 1.00 3.65 H new ATOM 0 HH12 ARG A 18 -5.632 14.020 0.906 1.00 3.65 H new ATOM 0 HH21 ARG A 18 -3.015 13.368 -1.406 1.00 2.55 H new ATOM 0 HH22 ARG A 18 -4.162 14.570 -0.807 1.00 2.55 H new ATOM 271 N ALA A 19 -1.023 8.475 4.846 1.00 0.64 N ATOM 272 CA ALA A 19 -0.129 8.407 5.990 1.00 0.83 C ATOM 273 C ALA A 19 1.216 7.828 5.548 1.00 0.86 C ATOM 274 O ALA A 19 1.462 6.633 5.702 1.00 1.76 O ATOM 275 CB ALA A 19 -0.783 7.581 7.100 1.00 0.93 C ATOM 0 H ALA A 19 -1.737 7.747 4.819 1.00 0.64 H new ATOM 0 HA ALA A 19 0.057 9.403 6.391 1.00 0.83 H new ATOM 0 HB1 ALA A 19 -0.113 7.530 7.958 1.00 0.93 H new ATOM 0 HB2 ALA A 19 -1.720 8.051 7.399 1.00 0.93 H new ATOM 0 HB3 ALA A 19 -0.982 6.574 6.735 1.00 0.93 H new ATOM 281 N CYS A 20 2.051 8.702 5.005 1.00 1.14 N ATOM 282 CA CYS A 20 3.364 8.293 4.539 1.00 1.06 C ATOM 283 C CYS A 20 4.087 9.527 3.996 1.00 1.31 C ATOM 284 O CYS A 20 3.966 9.855 2.818 1.00 1.45 O ATOM 285 CB CYS A 20 3.271 7.181 3.492 1.00 0.77 C ATOM 286 SG CYS A 20 4.847 6.315 3.151 1.00 0.73 S ATOM 0 H CYS A 20 1.843 9.692 4.878 1.00 1.14 H new ATOM 0 HA CYS A 20 3.933 7.875 5.369 1.00 1.06 H new ATOM 0 HB2 CYS A 20 2.535 6.449 3.824 1.00 0.77 H new ATOM 0 HB3 CYS A 20 2.898 7.608 2.561 1.00 0.77 H new ATOM 291 N PRO A 21 4.844 10.195 4.908 1.00 1.47 N ATOM 292 CA PRO A 21 5.587 11.386 4.534 1.00 1.75 C ATOM 293 C PRO A 21 6.830 11.023 3.717 1.00 1.65 C ATOM 294 O PRO A 21 7.144 11.688 2.731 1.00 2.02 O ATOM 295 CB PRO A 21 5.921 12.071 5.848 1.00 1.99 C ATOM 296 CG PRO A 21 5.760 11.009 6.925 1.00 1.85 C ATOM 297 CD PRO A 21 5.012 9.836 6.313 1.00 1.52 C ATOM 0 HA PRO A 21 5.016 12.052 3.887 1.00 1.75 H new ATOM 0 HB2 PRO A 21 6.938 12.464 5.836 1.00 1.99 H new ATOM 0 HB3 PRO A 21 5.255 12.915 6.029 1.00 1.99 H new ATOM 0 HG2 PRO A 21 6.734 10.690 7.295 1.00 1.85 H new ATOM 0 HG3 PRO A 21 5.211 11.409 7.777 1.00 1.85 H new ATOM 0 HD2 PRO A 21 5.575 8.909 6.420 1.00 1.52 H new ATOM 0 HD3 PRO A 21 4.049 9.683 6.800 1.00 1.52 H new ATOM 305 N LEU A 22 7.502 9.970 4.158 1.00 1.30 N ATOM 306 CA LEU A 22 8.702 9.512 3.480 1.00 1.26 C ATOM 307 C LEU A 22 8.353 9.120 2.043 1.00 1.31 C ATOM 308 O LEU A 22 8.315 9.971 1.155 1.00 1.67 O ATOM 309 CB LEU A 22 9.372 8.391 4.278 1.00 1.09 C ATOM 310 CG LEU A 22 9.925 8.782 5.650 1.00 1.05 C ATOM 311 CD1 LEU A 22 9.099 8.153 6.773 1.00 1.41 C ATOM 312 CD2 LEU A 22 11.410 8.430 5.764 1.00 1.43 C ATOM 0 H LEU A 22 7.238 9.421 4.976 1.00 1.30 H new ATOM 0 HA LEU A 22 9.437 10.315 3.422 1.00 1.26 H new ATOM 0 HB2 LEU A 22 8.648 7.588 4.416 1.00 1.09 H new ATOM 0 HB3 LEU A 22 10.189 7.985 3.681 1.00 1.09 H new ATOM 0 HG LEU A 22 9.842 9.864 5.756 1.00 1.05 H new ATOM 0 HD11 LEU A 22 9.513 8.447 7.738 1.00 1.41 H new ATOM 0 HD12 LEU A 22 8.067 8.496 6.702 1.00 1.41 H new ATOM 0 HD13 LEU A 22 9.128 7.067 6.681 1.00 1.41 H new ATOM 0 HD21 LEU A 22 11.778 8.718 6.749 1.00 1.43 H new ATOM 0 HD22 LEU A 22 11.541 7.356 5.628 1.00 1.43 H new ATOM 0 HD23 LEU A 22 11.970 8.964 4.997 1.00 1.43 H new ATOM 324 N ASP A 23 8.107 7.831 1.858 1.00 1.80 N ATOM 325 CA ASP A 23 7.762 7.316 0.544 1.00 2.10 C ATOM 326 C ASP A 23 7.760 5.788 0.584 1.00 1.93 C ATOM 327 O ASP A 23 8.799 5.156 0.391 1.00 2.69 O ATOM 328 CB ASP A 23 8.782 7.761 -0.507 1.00 2.93 C ATOM 329 CG ASP A 23 8.185 8.432 -1.745 1.00 3.51 C ATOM 330 OD1 ASP A 23 6.967 8.713 -1.706 1.00 3.60 O ATOM 331 OD2 ASP A 23 8.958 8.650 -2.701 1.00 4.57 O ATOM 0 H ASP A 23 8.140 7.128 2.596 1.00 1.80 H new ATOM 0 HA ASP A 23 6.778 7.702 0.278 1.00 2.10 H new ATOM 0 HB2 ASP A 23 9.484 8.453 -0.040 1.00 2.93 H new ATOM 0 HB3 ASP A 23 9.356 6.891 -0.825 1.00 2.93 H new ATOM 336 N VAL A 24 6.583 5.235 0.836 1.00 1.27 N ATOM 337 CA VAL A 24 6.432 3.792 0.905 1.00 1.45 C ATOM 338 C VAL A 24 5.264 3.362 0.014 1.00 1.37 C ATOM 339 O VAL A 24 5.468 2.737 -1.025 1.00 2.09 O ATOM 340 CB VAL A 24 6.267 3.350 2.361 1.00 1.46 C ATOM 341 CG1 VAL A 24 6.108 1.832 2.459 1.00 2.09 C ATOM 342 CG2 VAL A 24 7.440 3.835 3.216 1.00 1.81 C ATOM 0 H VAL A 24 5.724 5.761 0.995 1.00 1.27 H new ATOM 0 HA VAL A 24 7.328 3.297 0.529 1.00 1.45 H new ATOM 0 HB VAL A 24 5.357 3.807 2.749 1.00 1.46 H new ATOM 0 HG11 VAL A 24 5.993 1.545 3.504 1.00 2.09 H new ATOM 0 HG12 VAL A 24 5.227 1.522 1.898 1.00 2.09 H new ATOM 0 HG13 VAL A 24 6.991 1.346 2.045 1.00 2.09 H new ATOM 0 HG21 VAL A 24 7.299 3.508 4.246 1.00 1.81 H new ATOM 0 HG22 VAL A 24 8.370 3.419 2.827 1.00 1.81 H new ATOM 0 HG23 VAL A 24 7.488 4.923 3.184 1.00 1.81 H new ATOM 352 N LEU A 25 4.065 3.714 0.455 1.00 0.95 N ATOM 353 CA LEU A 25 2.865 3.373 -0.288 1.00 0.83 C ATOM 354 C LEU A 25 2.781 4.245 -1.542 1.00 0.70 C ATOM 355 O LEU A 25 2.249 5.353 -1.498 1.00 0.75 O ATOM 356 CB LEU A 25 1.631 3.470 0.612 1.00 0.84 C ATOM 357 CG LEU A 25 1.657 2.616 1.881 1.00 0.85 C ATOM 358 CD1 LEU A 25 1.967 3.472 3.110 1.00 0.90 C ATOM 359 CD2 LEU A 25 0.353 1.833 2.041 1.00 1.10 C ATOM 0 H LEU A 25 3.900 4.232 1.318 1.00 0.95 H new ATOM 0 HA LEU A 25 2.907 2.336 -0.622 1.00 0.83 H new ATOM 0 HB2 LEU A 25 1.499 4.512 0.902 1.00 0.84 H new ATOM 0 HB3 LEU A 25 0.756 3.188 0.026 1.00 0.84 H new ATOM 0 HG LEU A 25 2.461 1.886 1.786 1.00 0.85 H new ATOM 0 HD11 LEU A 25 1.980 2.841 3.999 1.00 0.90 H new ATOM 0 HD12 LEU A 25 2.941 3.946 2.987 1.00 0.90 H new ATOM 0 HD13 LEU A 25 1.202 4.240 3.221 1.00 0.90 H new ATOM 0 HD21 LEU A 25 0.397 1.234 2.951 1.00 1.10 H new ATOM 0 HD22 LEU A 25 -0.484 2.529 2.105 1.00 1.10 H new ATOM 0 HD23 LEU A 25 0.215 1.177 1.181 1.00 1.10 H new ATOM 371 N GLU A 26 3.316 3.712 -2.631 1.00 0.63 N ATOM 372 CA GLU A 26 3.310 4.429 -3.895 1.00 0.59 C ATOM 373 C GLU A 26 2.460 3.681 -4.925 1.00 0.45 C ATOM 374 O GLU A 26 1.761 2.728 -4.583 1.00 0.44 O ATOM 375 CB GLU A 26 4.734 4.644 -4.412 1.00 0.81 C ATOM 376 CG GLU A 26 5.564 5.451 -3.411 1.00 0.88 C ATOM 377 CD GLU A 26 5.521 6.944 -3.741 1.00 1.14 C ATOM 378 OE1 GLU A 26 4.471 7.558 -3.454 1.00 2.29 O ATOM 379 OE2 GLU A 26 6.539 7.438 -4.272 1.00 1.65 O ATOM 0 H GLU A 26 3.756 2.793 -2.664 1.00 0.63 H new ATOM 0 HA GLU A 26 2.867 5.411 -3.730 1.00 0.59 H new ATOM 0 HB2 GLU A 26 5.210 3.680 -4.590 1.00 0.81 H new ATOM 0 HB3 GLU A 26 4.703 5.166 -5.368 1.00 0.81 H new ATOM 0 HG2 GLU A 26 5.184 5.287 -2.402 1.00 0.88 H new ATOM 0 HG3 GLU A 26 6.596 5.102 -3.424 1.00 0.88 H new ATOM 386 N MET A 27 2.549 4.140 -6.165 1.00 0.51 N ATOM 387 CA MET A 27 1.798 3.526 -7.246 1.00 0.43 C ATOM 388 C MET A 27 2.628 2.450 -7.949 1.00 0.40 C ATOM 389 O MET A 27 3.794 2.672 -8.271 1.00 0.47 O ATOM 390 CB MET A 27 1.391 4.599 -8.258 1.00 0.54 C ATOM 391 CG MET A 27 2.621 5.278 -8.863 1.00 1.19 C ATOM 392 SD MET A 27 2.622 5.070 -10.636 1.00 1.81 S ATOM 393 CE MET A 27 2.569 6.779 -11.148 1.00 2.56 C ATOM 0 H MET A 27 3.130 4.930 -6.445 1.00 0.51 H new ATOM 0 HA MET A 27 0.910 3.055 -6.825 1.00 0.43 H new ATOM 0 HB2 MET A 27 0.794 4.148 -9.050 1.00 0.54 H new ATOM 0 HB3 MET A 27 0.763 5.344 -7.770 1.00 0.54 H new ATOM 0 HG2 MET A 27 2.621 6.339 -8.613 1.00 1.19 H new ATOM 0 HG3 MET A 27 3.529 4.850 -8.438 1.00 1.19 H new ATOM 0 HE1 MET A 27 2.564 6.833 -12.237 1.00 2.56 H new ATOM 0 HE2 MET A 27 1.666 7.248 -10.758 1.00 2.56 H new ATOM 0 HE3 MET A 27 3.445 7.302 -10.763 1.00 2.56 H new ATOM 403 N VAL A 28 1.994 1.307 -8.166 1.00 0.34 N ATOM 404 CA VAL A 28 2.661 0.196 -8.826 1.00 0.36 C ATOM 405 C VAL A 28 1.822 -0.258 -10.022 1.00 0.35 C ATOM 406 O VAL A 28 0.681 0.173 -10.184 1.00 0.34 O ATOM 407 CB VAL A 28 2.924 -0.926 -7.820 1.00 0.40 C ATOM 408 CG1 VAL A 28 3.231 -0.359 -6.433 1.00 0.48 C ATOM 409 CG2 VAL A 28 1.746 -1.901 -7.766 1.00 0.43 C ATOM 0 H VAL A 28 1.027 1.126 -7.897 1.00 0.34 H new ATOM 0 HA VAL A 28 3.633 0.506 -9.210 1.00 0.36 H new ATOM 0 HB VAL A 28 3.801 -1.479 -8.157 1.00 0.40 H new ATOM 0 HG11 VAL A 28 3.414 -1.178 -5.737 1.00 0.48 H new ATOM 0 HG12 VAL A 28 4.116 0.276 -6.487 1.00 0.48 H new ATOM 0 HG13 VAL A 28 2.383 0.230 -6.085 1.00 0.48 H new ATOM 0 HG21 VAL A 28 1.959 -2.689 -7.043 1.00 0.43 H new ATOM 0 HG22 VAL A 28 0.845 -1.367 -7.466 1.00 0.43 H new ATOM 0 HG23 VAL A 28 1.594 -2.343 -8.751 1.00 0.43 H new ATOM 419 N PRO A 29 2.435 -1.145 -10.850 1.00 0.41 N ATOM 420 CA PRO A 29 1.758 -1.662 -12.027 1.00 0.46 C ATOM 421 C PRO A 29 0.703 -2.700 -11.641 1.00 0.47 C ATOM 422 O PRO A 29 1.033 -3.754 -11.099 1.00 0.50 O ATOM 423 CB PRO A 29 2.864 -2.235 -12.898 1.00 0.54 C ATOM 424 CG PRO A 29 4.057 -2.437 -11.978 1.00 0.55 C ATOM 425 CD PRO A 29 3.785 -1.677 -10.689 1.00 0.48 C ATOM 0 HA PRO A 29 1.204 -0.893 -12.565 1.00 0.46 H new ATOM 0 HB2 PRO A 29 2.556 -3.178 -13.351 1.00 0.54 H new ATOM 0 HB3 PRO A 29 3.111 -1.555 -13.714 1.00 0.54 H new ATOM 0 HG2 PRO A 29 4.205 -3.497 -11.772 1.00 0.55 H new ATOM 0 HG3 PRO A 29 4.969 -2.073 -12.450 1.00 0.55 H new ATOM 0 HD2 PRO A 29 3.851 -2.333 -9.821 1.00 0.48 H new ATOM 0 HD3 PRO A 29 4.511 -0.877 -10.540 1.00 0.48 H new ATOM 433 N TRP A 30 -0.545 -2.367 -11.934 1.00 0.49 N ATOM 434 CA TRP A 30 -1.650 -3.257 -11.623 1.00 0.54 C ATOM 435 C TRP A 30 -2.604 -3.262 -12.821 1.00 0.72 C ATOM 436 O TRP A 30 -2.414 -2.507 -13.773 1.00 1.33 O ATOM 437 CB TRP A 30 -2.335 -2.848 -10.317 1.00 0.42 C ATOM 438 CG TRP A 30 -3.515 -3.739 -9.927 1.00 0.48 C ATOM 439 CD1 TRP A 30 -4.794 -3.382 -9.749 1.00 0.51 C ATOM 440 CD2 TRP A 30 -3.473 -5.158 -9.672 1.00 0.55 C ATOM 441 NE1 TRP A 30 -5.577 -4.464 -9.399 1.00 0.58 N ATOM 442 CE2 TRP A 30 -4.748 -5.578 -9.351 1.00 0.61 C ATOM 443 CE3 TRP A 30 -2.393 -6.059 -9.710 1.00 0.60 C ATOM 444 CZ2 TRP A 30 -5.063 -6.907 -9.044 1.00 0.71 C ATOM 445 CZ3 TRP A 30 -2.725 -7.383 -9.401 1.00 0.71 C ATOM 446 CH2 TRP A 30 -4.003 -7.822 -9.076 1.00 0.76 C ATOM 0 H TRP A 30 -0.816 -1.492 -12.384 1.00 0.49 H new ATOM 0 HA TRP A 30 -1.291 -4.273 -11.457 1.00 0.54 H new ATOM 0 HB2 TRP A 30 -1.600 -2.864 -9.513 1.00 0.42 H new ATOM 0 HB3 TRP A 30 -2.684 -1.820 -10.409 1.00 0.42 H new ATOM 0 HD1 TRP A 30 -5.166 -2.375 -9.865 1.00 0.51 H new ATOM 0 HE1 TRP A 30 -6.579 -4.448 -9.210 1.00 0.58 H new ATOM 0 HE3 TRP A 30 -1.387 -5.753 -9.958 1.00 0.60 H new ATOM 0 HZ2 TRP A 30 -6.069 -7.210 -8.796 1.00 0.71 H new ATOM 0 HZ3 TRP A 30 -1.932 -8.116 -9.416 1.00 0.71 H new ATOM 0 HH2 TRP A 30 -4.178 -8.863 -8.849 1.00 0.76 H new ATOM 457 N ASP A 31 -3.608 -4.122 -12.732 1.00 0.64 N ATOM 458 CA ASP A 31 -4.591 -4.236 -13.796 1.00 0.70 C ATOM 459 C ASP A 31 -5.977 -4.445 -13.185 1.00 0.77 C ATOM 460 O ASP A 31 -6.618 -5.466 -13.425 1.00 1.54 O ATOM 461 CB ASP A 31 -4.288 -5.433 -14.701 1.00 0.80 C ATOM 462 CG ASP A 31 -4.773 -5.292 -16.144 1.00 0.99 C ATOM 463 OD1 ASP A 31 -4.750 -4.145 -16.641 1.00 1.98 O ATOM 464 OD2 ASP A 31 -5.156 -6.335 -16.718 1.00 1.71 O ATOM 0 H ASP A 31 -3.762 -4.746 -11.940 1.00 0.64 H new ATOM 0 HA ASP A 31 -4.556 -3.320 -14.386 1.00 0.70 H new ATOM 0 HB2 ASP A 31 -3.211 -5.599 -14.710 1.00 0.80 H new ATOM 0 HB3 ASP A 31 -4.743 -6.323 -14.266 1.00 0.80 H new ATOM 469 N GLY A 32 -6.399 -3.459 -12.405 1.00 0.85 N ATOM 470 CA GLY A 32 -7.697 -3.522 -11.756 1.00 0.80 C ATOM 471 C GLY A 32 -8.223 -2.119 -11.445 1.00 0.80 C ATOM 472 O GLY A 32 -9.429 -1.882 -11.479 1.00 0.85 O ATOM 0 H GLY A 32 -5.864 -2.613 -12.209 1.00 0.85 H new ATOM 0 HA2 GLY A 32 -8.404 -4.045 -12.400 1.00 0.80 H new ATOM 0 HA3 GLY A 32 -7.619 -4.098 -10.834 1.00 0.80 H new ATOM 476 N CYS A 33 -7.291 -1.225 -11.147 1.00 0.78 N ATOM 477 CA CYS A 33 -7.646 0.147 -10.830 1.00 0.80 C ATOM 478 C CYS A 33 -8.039 0.855 -12.128 1.00 0.86 C ATOM 479 O CYS A 33 -7.842 0.316 -13.216 1.00 0.89 O ATOM 480 CB CYS A 33 -6.508 0.873 -10.108 1.00 0.82 C ATOM 481 SG CYS A 33 -7.069 1.430 -8.457 1.00 1.00 S ATOM 0 H CYS A 33 -6.291 -1.425 -11.119 1.00 0.78 H new ATOM 0 HA CYS A 33 -8.491 0.156 -10.142 1.00 0.80 H new ATOM 0 HB2 CYS A 33 -5.650 0.209 -10.005 1.00 0.82 H new ATOM 0 HB3 CYS A 33 -6.180 1.729 -10.698 1.00 0.82 H new ATOM 0 HG CYS A 33 -6.095 2.043 -7.852 1.00 1.00 H new ATOM 487 N LYS A 34 -8.589 2.050 -11.970 1.00 0.90 N ATOM 488 CA LYS A 34 -9.012 2.836 -13.117 1.00 0.99 C ATOM 489 C LYS A 34 -7.786 3.214 -13.951 1.00 0.97 C ATOM 490 O LYS A 34 -7.897 3.446 -15.154 1.00 1.04 O ATOM 491 CB LYS A 34 -9.843 4.038 -12.664 1.00 1.05 C ATOM 492 CG LYS A 34 -11.099 4.192 -13.524 1.00 1.29 C ATOM 493 CD LYS A 34 -10.795 4.971 -14.806 1.00 2.23 C ATOM 494 CE LYS A 34 -12.015 5.008 -15.727 1.00 2.74 C ATOM 495 NZ LYS A 34 -12.689 6.324 -15.642 1.00 3.70 N ATOM 0 H LYS A 34 -8.751 2.493 -11.066 1.00 0.90 H new ATOM 0 HA LYS A 34 -9.667 2.249 -13.761 1.00 0.99 H new ATOM 0 HB2 LYS A 34 -10.127 3.915 -11.619 1.00 1.05 H new ATOM 0 HB3 LYS A 34 -9.242 4.945 -12.727 1.00 1.05 H new ATOM 0 HG2 LYS A 34 -11.493 3.208 -13.777 1.00 1.29 H new ATOM 0 HG3 LYS A 34 -11.872 4.709 -12.955 1.00 1.29 H new ATOM 0 HD2 LYS A 34 -10.493 5.988 -14.555 1.00 2.23 H new ATOM 0 HD3 LYS A 34 -9.956 4.509 -15.326 1.00 2.23 H new ATOM 0 HE2 LYS A 34 -11.708 4.816 -16.755 1.00 2.74 H new ATOM 0 HE3 LYS A 34 -12.712 4.217 -15.449 1.00 2.74 H new ATOM 0 HZ1 LYS A 34 -13.515 6.332 -16.273 1.00 3.70 H new ATOM 0 HZ2 LYS A 34 -12.999 6.493 -14.664 1.00 3.70 H new ATOM 0 HZ3 LYS A 34 -12.026 7.073 -15.929 1.00 3.70 H new ATOM 509 N ALA A 35 -6.645 3.264 -13.280 1.00 0.88 N ATOM 510 CA ALA A 35 -5.400 3.609 -13.944 1.00 0.88 C ATOM 511 C ALA A 35 -4.468 2.396 -13.935 1.00 0.81 C ATOM 512 O ALA A 35 -3.252 2.543 -14.036 1.00 0.83 O ATOM 513 CB ALA A 35 -4.778 4.828 -13.260 1.00 0.86 C ATOM 0 H ALA A 35 -6.557 3.071 -12.282 1.00 0.88 H new ATOM 0 HA ALA A 35 -5.582 3.876 -14.985 1.00 0.88 H new ATOM 0 HB1 ALA A 35 -3.844 5.087 -13.758 1.00 0.86 H new ATOM 0 HB2 ALA A 35 -5.467 5.670 -13.320 1.00 0.86 H new ATOM 0 HB3 ALA A 35 -4.579 4.596 -12.214 1.00 0.86 H new ATOM 519 N GLY A 36 -5.075 1.225 -13.812 1.00 0.78 N ATOM 520 CA GLY A 36 -4.314 -0.014 -13.788 1.00 0.75 C ATOM 521 C GLY A 36 -3.050 0.137 -12.940 1.00 0.65 C ATOM 522 O GLY A 36 -1.957 -0.210 -13.383 1.00 0.67 O ATOM 0 H GLY A 36 -6.085 1.107 -13.728 1.00 0.78 H new ATOM 0 HA2 GLY A 36 -4.932 -0.817 -13.387 1.00 0.75 H new ATOM 0 HA3 GLY A 36 -4.043 -0.298 -14.805 1.00 0.75 H new ATOM 526 N GLN A 37 -3.241 0.654 -11.735 1.00 0.56 N ATOM 527 CA GLN A 37 -2.130 0.854 -10.822 1.00 0.47 C ATOM 528 C GLN A 37 -2.594 0.681 -9.375 1.00 0.39 C ATOM 529 O GLN A 37 -3.471 1.408 -8.909 1.00 0.44 O ATOM 530 CB GLN A 37 -1.488 2.227 -11.031 1.00 0.54 C ATOM 531 CG GLN A 37 -2.533 3.341 -10.934 1.00 0.61 C ATOM 532 CD GLN A 37 -2.307 4.196 -9.685 1.00 0.62 C ATOM 533 OE1 GLN A 37 -1.379 4.982 -9.598 1.00 0.70 O ATOM 534 NE2 GLN A 37 -3.207 3.998 -8.725 1.00 0.60 N ATOM 0 H GLN A 37 -4.149 0.940 -11.370 1.00 0.56 H new ATOM 0 HA GLN A 37 -1.372 0.099 -11.033 1.00 0.47 H new ATOM 0 HB2 GLN A 37 -0.711 2.387 -10.284 1.00 0.54 H new ATOM 0 HB3 GLN A 37 -1.004 2.261 -12.007 1.00 0.54 H new ATOM 0 HG2 GLN A 37 -2.484 3.969 -11.823 1.00 0.61 H new ATOM 0 HG3 GLN A 37 -3.532 2.906 -10.906 1.00 0.61 H new ATOM 0 HE21 GLN A 37 -3.960 3.324 -8.863 1.00 0.60 H new ATOM 0 HE22 GLN A 37 -3.144 4.520 -7.851 1.00 0.60 H new ATOM 543 N ILE A 38 -1.987 -0.286 -8.702 1.00 0.32 N ATOM 544 CA ILE A 38 -2.327 -0.564 -7.318 1.00 0.32 C ATOM 545 C ILE A 38 -1.336 0.152 -6.399 1.00 0.32 C ATOM 546 O ILE A 38 -0.141 0.200 -6.688 1.00 0.33 O ATOM 547 CB ILE A 38 -2.408 -2.073 -7.079 1.00 0.36 C ATOM 548 CG1 ILE A 38 -3.354 -2.395 -5.919 1.00 0.48 C ATOM 549 CG2 ILE A 38 -1.015 -2.669 -6.864 1.00 0.49 C ATOM 550 CD1 ILE A 38 -4.637 -3.055 -6.427 1.00 0.46 C ATOM 0 H ILE A 38 -1.261 -0.887 -9.091 1.00 0.32 H new ATOM 0 HA ILE A 38 -3.317 -0.174 -7.084 1.00 0.32 H new ATOM 0 HB ILE A 38 -2.824 -2.539 -7.973 1.00 0.36 H new ATOM 0 HG12 ILE A 38 -2.855 -3.057 -5.211 1.00 0.48 H new ATOM 0 HG13 ILE A 38 -3.600 -1.480 -5.380 1.00 0.48 H new ATOM 0 HG21 ILE A 38 -1.101 -3.743 -6.696 1.00 0.49 H new ATOM 0 HG22 ILE A 38 -0.401 -2.487 -7.746 1.00 0.49 H new ATOM 0 HG23 ILE A 38 -0.550 -2.202 -5.996 1.00 0.49 H new ATOM 0 HD11 ILE A 38 -5.292 -3.274 -5.584 1.00 0.46 H new ATOM 0 HD12 ILE A 38 -5.145 -2.380 -7.116 1.00 0.46 H new ATOM 0 HD13 ILE A 38 -4.389 -3.982 -6.944 1.00 0.46 H new ATOM 562 N ALA A 39 -1.868 0.692 -5.313 1.00 0.40 N ATOM 563 CA ALA A 39 -1.045 1.404 -4.351 1.00 0.46 C ATOM 564 C ALA A 39 -0.327 0.393 -3.454 1.00 0.49 C ATOM 565 O ALA A 39 -0.934 -0.185 -2.553 1.00 0.53 O ATOM 566 CB ALA A 39 -1.916 2.376 -3.552 1.00 0.54 C ATOM 0 H ALA A 39 -2.860 0.651 -5.078 1.00 0.40 H new ATOM 0 HA ALA A 39 -0.283 1.993 -4.861 1.00 0.46 H new ATOM 0 HB1 ALA A 39 -1.298 2.910 -2.830 1.00 0.54 H new ATOM 0 HB2 ALA A 39 -2.380 3.091 -4.231 1.00 0.54 H new ATOM 0 HB3 ALA A 39 -2.691 1.820 -3.025 1.00 0.54 H new ATOM 572 N SER A 40 0.956 0.212 -3.730 1.00 0.52 N ATOM 573 CA SER A 40 1.764 -0.719 -2.961 1.00 0.60 C ATOM 574 C SER A 40 3.100 -0.071 -2.591 1.00 0.57 C ATOM 575 O SER A 40 3.329 1.100 -2.889 1.00 0.69 O ATOM 576 CB SER A 40 2.000 -2.016 -3.737 1.00 0.63 C ATOM 577 OG SER A 40 0.777 -2.655 -4.094 1.00 1.19 O ATOM 0 H SER A 40 1.456 0.695 -4.476 1.00 0.52 H new ATOM 0 HA SER A 40 1.223 -0.968 -2.048 1.00 0.60 H new ATOM 0 HB2 SER A 40 2.573 -1.800 -4.639 1.00 0.63 H new ATOM 0 HB3 SER A 40 2.601 -2.696 -3.133 1.00 0.63 H new ATOM 0 HG SER A 40 0.502 -3.260 -3.374 1.00 1.19 H new ATOM 583 N SER A 41 3.946 -0.862 -1.947 1.00 0.63 N ATOM 584 CA SER A 41 5.253 -0.380 -1.534 1.00 0.72 C ATOM 585 C SER A 41 6.352 -1.185 -2.230 1.00 0.99 C ATOM 586 O SER A 41 6.853 -2.163 -1.678 1.00 1.54 O ATOM 587 CB SER A 41 5.416 -0.463 -0.014 1.00 1.05 C ATOM 588 OG SER A 41 4.243 -0.034 0.672 1.00 2.20 O ATOM 0 H SER A 41 3.752 -1.833 -1.701 1.00 0.63 H new ATOM 0 HA SER A 41 5.339 0.667 -1.825 1.00 0.72 H new ATOM 0 HB2 SER A 41 5.648 -1.489 0.270 1.00 1.05 H new ATOM 0 HB3 SER A 41 6.262 0.152 0.294 1.00 1.05 H new ATOM 0 HG SER A 41 3.518 -0.675 0.513 1.00 2.20 H new ATOM 594 N PRO A 42 6.702 -0.731 -3.463 1.00 1.00 N ATOM 595 CA PRO A 42 7.733 -1.398 -4.240 1.00 1.32 C ATOM 596 C PRO A 42 9.126 -1.083 -3.690 1.00 1.06 C ATOM 597 O PRO A 42 9.824 -1.975 -3.212 1.00 1.69 O ATOM 598 CB PRO A 42 7.532 -0.906 -5.665 1.00 1.71 C ATOM 599 CG PRO A 42 6.703 0.364 -5.554 1.00 1.76 C ATOM 600 CD PRO A 42 6.131 0.425 -4.147 1.00 1.29 C ATOM 0 HA PRO A 42 7.658 -2.484 -4.193 1.00 1.32 H new ATOM 0 HB2 PRO A 42 8.489 -0.707 -6.148 1.00 1.71 H new ATOM 0 HB3 PRO A 42 7.020 -1.655 -6.268 1.00 1.71 H new ATOM 0 HG2 PRO A 42 7.319 1.241 -5.754 1.00 1.76 H new ATOM 0 HG3 PRO A 42 5.901 0.362 -6.292 1.00 1.76 H new ATOM 0 HD2 PRO A 42 6.405 1.355 -3.648 1.00 1.29 H new ATOM 0 HD3 PRO A 42 5.042 0.379 -4.160 1.00 1.29 H new ATOM 608 N ARG A 43 9.487 0.189 -3.777 1.00 0.69 N ATOM 609 CA ARG A 43 10.783 0.633 -3.293 1.00 1.14 C ATOM 610 C ARG A 43 10.659 1.185 -1.872 1.00 1.33 C ATOM 611 O ARG A 43 10.631 2.398 -1.673 1.00 2.46 O ATOM 612 CB ARG A 43 11.370 1.715 -4.203 1.00 1.53 C ATOM 613 CG ARG A 43 11.346 1.271 -5.667 1.00 1.43 C ATOM 614 CD ARG A 43 12.359 0.152 -5.918 1.00 1.55 C ATOM 615 NE ARG A 43 11.653 -1.132 -6.125 1.00 2.08 N ATOM 616 CZ ARG A 43 11.176 -1.545 -7.308 1.00 2.63 C ATOM 617 NH1 ARG A 43 11.328 -0.778 -8.395 1.00 3.12 N ATOM 618 NH2 ARG A 43 10.549 -2.726 -7.402 1.00 3.32 N ATOM 0 H ARG A 43 8.905 0.926 -4.175 1.00 0.69 H new ATOM 0 HA ARG A 43 11.450 -0.229 -3.295 1.00 1.14 H new ATOM 0 HB2 ARG A 43 10.802 2.638 -4.090 1.00 1.53 H new ATOM 0 HB3 ARG A 43 12.395 1.932 -3.902 1.00 1.53 H new ATOM 0 HG2 ARG A 43 10.346 0.926 -5.930 1.00 1.43 H new ATOM 0 HG3 ARG A 43 11.570 2.121 -6.312 1.00 1.43 H new ATOM 0 HD2 ARG A 43 12.965 0.388 -6.792 1.00 1.55 H new ATOM 0 HD3 ARG A 43 13.040 0.070 -5.071 1.00 1.55 H new ATOM 0 HE ARG A 43 11.521 -1.741 -5.317 1.00 2.08 H new ATOM 0 HH11 ARG A 43 11.806 0.120 -8.323 1.00 3.12 H new ATOM 0 HH12 ARG A 43 10.965 -1.092 -9.295 1.00 3.12 H new ATOM 0 HH21 ARG A 43 10.435 -3.310 -6.574 1.00 3.32 H new ATOM 0 HH22 ARG A 43 10.186 -3.040 -8.302 1.00 3.32 H new ATOM 632 N THR A 44 10.588 0.266 -0.919 1.00 0.75 N ATOM 633 CA THR A 44 10.468 0.645 0.479 1.00 0.79 C ATOM 634 C THR A 44 11.853 0.811 1.108 1.00 0.90 C ATOM 635 O THR A 44 12.004 0.700 2.324 1.00 1.06 O ATOM 636 CB THR A 44 9.604 -0.404 1.181 1.00 1.09 C ATOM 637 OG1 THR A 44 8.378 -0.387 0.453 1.00 1.14 O ATOM 638 CG2 THR A 44 9.203 0.019 2.596 1.00 1.36 C ATOM 0 H THR A 44 10.611 -0.740 -1.088 1.00 0.75 H new ATOM 0 HA THR A 44 9.979 1.614 0.585 1.00 0.79 H new ATOM 0 HB THR A 44 10.145 -1.349 1.225 1.00 1.09 H new ATOM 0 HG1 THR A 44 8.302 0.456 -0.040 1.00 1.14 H new ATOM 0 HG21 THR A 44 8.591 -0.761 3.049 1.00 1.36 H new ATOM 0 HG22 THR A 44 10.099 0.173 3.197 1.00 1.36 H new ATOM 0 HG23 THR A 44 8.633 0.947 2.551 1.00 1.36 H new ATOM 646 N GLU A 45 12.828 1.074 0.250 1.00 1.03 N ATOM 647 CA GLU A 45 14.196 1.256 0.707 1.00 1.35 C ATOM 648 C GLU A 45 14.254 2.330 1.795 1.00 1.28 C ATOM 649 O GLU A 45 15.108 2.278 2.679 1.00 1.52 O ATOM 650 CB GLU A 45 15.121 1.607 -0.460 1.00 1.66 C ATOM 651 CG GLU A 45 14.939 3.065 -0.884 1.00 1.80 C ATOM 652 CD GLU A 45 16.015 3.483 -1.887 1.00 2.25 C ATOM 653 OE1 GLU A 45 17.206 3.336 -1.536 1.00 3.44 O ATOM 654 OE2 GLU A 45 15.624 3.940 -2.983 1.00 2.20 O ATOM 0 H GLU A 45 12.698 1.165 -0.758 1.00 1.03 H new ATOM 0 HA GLU A 45 14.544 0.315 1.134 1.00 1.35 H new ATOM 0 HB2 GLU A 45 16.158 1.435 -0.171 1.00 1.66 H new ATOM 0 HB3 GLU A 45 14.912 0.950 -1.304 1.00 1.66 H new ATOM 0 HG2 GLU A 45 13.952 3.198 -1.328 1.00 1.80 H new ATOM 0 HG3 GLU A 45 14.984 3.711 -0.007 1.00 1.80 H new ATOM 661 N ASP A 46 13.335 3.278 1.696 1.00 1.08 N ATOM 662 CA ASP A 46 13.270 4.363 2.661 1.00 1.13 C ATOM 663 C ASP A 46 12.022 4.193 3.529 1.00 0.96 C ATOM 664 O ASP A 46 10.901 4.222 3.023 1.00 1.69 O ATOM 665 CB ASP A 46 13.178 5.719 1.959 1.00 1.50 C ATOM 666 CG ASP A 46 14.505 6.267 1.434 1.00 2.09 C ATOM 667 OD1 ASP A 46 15.431 5.445 1.265 1.00 3.17 O ATOM 668 OD2 ASP A 46 14.565 7.496 1.212 1.00 2.48 O ATOM 0 H ASP A 46 12.628 3.318 0.962 1.00 1.08 H new ATOM 0 HA ASP A 46 14.176 4.332 3.266 1.00 1.13 H new ATOM 0 HB2 ASP A 46 12.482 5.632 1.124 1.00 1.50 H new ATOM 0 HB3 ASP A 46 12.753 6.443 2.654 1.00 1.50 H new ATOM 673 N CYS A 47 12.258 4.021 4.821 1.00 1.14 N ATOM 674 CA CYS A 47 11.166 3.848 5.765 1.00 0.96 C ATOM 675 C CYS A 47 11.730 3.223 7.043 1.00 1.31 C ATOM 676 O CYS A 47 12.243 2.105 7.018 1.00 1.59 O ATOM 677 CB CYS A 47 10.033 3.008 5.171 1.00 0.88 C ATOM 678 SG CYS A 47 8.897 2.272 6.402 1.00 1.07 S ATOM 0 H CYS A 47 13.189 3.998 5.237 1.00 1.14 H new ATOM 0 HA CYS A 47 10.727 4.818 5.999 1.00 0.96 H new ATOM 0 HB2 CYS A 47 9.454 3.633 4.491 1.00 0.88 H new ATOM 0 HB3 CYS A 47 10.468 2.206 4.574 1.00 0.88 H new ATOM 683 N VAL A 48 11.617 3.972 8.129 1.00 1.59 N ATOM 684 CA VAL A 48 12.109 3.506 9.414 1.00 2.04 C ATOM 685 C VAL A 48 10.924 3.114 10.299 1.00 1.75 C ATOM 686 O VAL A 48 10.864 3.493 11.466 1.00 2.25 O ATOM 687 CB VAL A 48 13.002 4.572 10.051 1.00 2.64 C ATOM 688 CG1 VAL A 48 14.234 4.843 9.186 1.00 2.60 C ATOM 689 CG2 VAL A 48 12.219 5.862 10.308 1.00 4.10 C ATOM 0 H VAL A 48 11.192 4.899 8.146 1.00 1.59 H new ATOM 0 HA VAL A 48 12.727 2.617 9.285 1.00 2.04 H new ATOM 0 HB VAL A 48 13.344 4.190 11.013 1.00 2.64 H new ATOM 0 HG11 VAL A 48 14.852 5.605 9.661 1.00 2.60 H new ATOM 0 HG12 VAL A 48 14.811 3.925 9.076 1.00 2.60 H new ATOM 0 HG13 VAL A 48 13.919 5.193 8.203 1.00 2.60 H new ATOM 0 HG21 VAL A 48 12.877 6.603 10.761 1.00 4.10 H new ATOM 0 HG22 VAL A 48 11.834 6.248 9.364 1.00 4.10 H new ATOM 0 HG23 VAL A 48 11.388 5.655 10.982 1.00 4.10 H new ATOM 699 N GLY A 49 10.009 2.360 9.706 1.00 1.30 N ATOM 700 CA GLY A 49 8.829 1.911 10.426 1.00 1.40 C ATOM 701 C GLY A 49 8.222 3.050 11.247 1.00 1.22 C ATOM 702 O GLY A 49 8.285 3.035 12.476 1.00 1.47 O ATOM 0 H GLY A 49 10.061 2.049 8.736 1.00 1.30 H new ATOM 0 HA2 GLY A 49 8.090 1.533 9.720 1.00 1.40 H new ATOM 0 HA3 GLY A 49 9.093 1.084 11.085 1.00 1.40 H new ATOM 706 N CYS A 50 7.651 4.011 10.536 1.00 1.09 N ATOM 707 CA CYS A 50 7.033 5.156 11.185 1.00 1.10 C ATOM 708 C CYS A 50 5.526 4.908 11.265 1.00 1.41 C ATOM 709 O CYS A 50 4.879 4.656 10.249 1.00 2.27 O ATOM 710 CB CYS A 50 7.358 6.461 10.457 1.00 1.04 C ATOM 711 SG CYS A 50 6.063 7.040 9.302 1.00 1.10 S ATOM 0 H CYS A 50 7.603 4.021 9.517 1.00 1.09 H new ATOM 0 HA CYS A 50 7.435 5.267 12.192 1.00 1.10 H new ATOM 0 HB2 CYS A 50 7.537 7.239 11.199 1.00 1.04 H new ATOM 0 HB3 CYS A 50 8.287 6.329 9.902 1.00 1.04 H new ATOM 716 N LYS A 51 5.010 4.987 12.483 1.00 1.74 N ATOM 717 CA LYS A 51 3.590 4.774 12.709 1.00 2.00 C ATOM 718 C LYS A 51 2.792 5.835 11.949 1.00 1.74 C ATOM 719 O LYS A 51 2.708 6.983 12.383 1.00 2.48 O ATOM 720 CB LYS A 51 3.287 4.733 14.208 1.00 2.74 C ATOM 721 CG LYS A 51 1.791 4.530 14.459 1.00 3.87 C ATOM 722 CD LYS A 51 1.376 5.123 15.807 1.00 4.76 C ATOM 723 CE LYS A 51 -0.039 5.699 15.741 1.00 6.33 C ATOM 724 NZ LYS A 51 -0.701 5.601 17.061 1.00 7.05 N ATOM 0 H LYS A 51 5.549 5.195 13.323 1.00 1.74 H new ATOM 0 HA LYS A 51 3.283 3.804 12.318 1.00 2.00 H new ATOM 0 HB2 LYS A 51 3.851 3.925 14.675 1.00 2.74 H new ATOM 0 HB3 LYS A 51 3.615 5.662 14.675 1.00 2.74 H new ATOM 0 HG2 LYS A 51 1.218 4.999 13.659 1.00 3.87 H new ATOM 0 HG3 LYS A 51 1.556 3.466 14.438 1.00 3.87 H new ATOM 0 HD2 LYS A 51 1.423 4.353 16.577 1.00 4.76 H new ATOM 0 HD3 LYS A 51 2.078 5.906 16.095 1.00 4.76 H new ATOM 0 HE2 LYS A 51 0.001 6.741 15.424 1.00 6.33 H new ATOM 0 HE3 LYS A 51 -0.623 5.161 14.994 1.00 6.33 H new ATOM 0 HZ1 LYS A 51 -1.661 5.997 16.998 1.00 7.05 H new ATOM 0 HZ2 LYS A 51 -0.756 4.603 17.349 1.00 7.05 H new ATOM 0 HZ3 LYS A 51 -0.152 6.134 17.765 1.00 7.05 H new ATOM 738 N ARG A 52 2.226 5.413 10.828 1.00 1.38 N ATOM 739 CA ARG A 52 1.438 6.313 10.003 1.00 1.73 C ATOM 740 C ARG A 52 0.496 5.516 9.099 1.00 1.63 C ATOM 741 O ARG A 52 -0.704 5.783 9.057 1.00 2.56 O ATOM 742 CB ARG A 52 2.338 7.197 9.137 1.00 2.31 C ATOM 743 CG ARG A 52 1.952 8.672 9.275 1.00 3.23 C ATOM 744 CD ARG A 52 2.522 9.269 10.565 1.00 3.29 C ATOM 745 NE ARG A 52 2.379 10.742 10.546 1.00 4.59 N ATOM 746 CZ ARG A 52 3.132 11.578 11.273 1.00 5.39 C ATOM 747 NH1 ARG A 52 4.085 11.093 12.079 1.00 5.46 N ATOM 748 NH2 ARG A 52 2.932 12.901 11.193 1.00 6.75 N ATOM 0 H ARG A 52 2.297 4.460 10.472 1.00 1.38 H new ATOM 0 HA ARG A 52 0.856 6.949 10.669 1.00 1.73 H new ATOM 0 HB2 ARG A 52 3.379 7.061 9.430 1.00 2.31 H new ATOM 0 HB3 ARG A 52 2.258 6.892 8.094 1.00 2.31 H new ATOM 0 HG2 ARG A 52 2.323 9.231 8.416 1.00 3.23 H new ATOM 0 HG3 ARG A 52 0.866 8.769 9.273 1.00 3.23 H new ATOM 0 HD2 ARG A 52 2.001 8.856 11.428 1.00 3.29 H new ATOM 0 HD3 ARG A 52 3.573 8.998 10.668 1.00 3.29 H new ATOM 0 HE ARG A 52 1.663 11.145 9.942 1.00 4.59 H new ATOM 0 HH11 ARG A 52 4.238 10.086 12.140 1.00 5.46 H new ATOM 0 HH12 ARG A 52 4.658 11.730 12.632 1.00 5.46 H new ATOM 0 HH21 ARG A 52 2.207 13.271 10.579 1.00 6.75 H new ATOM 0 HH22 ARG A 52 3.505 13.538 11.746 1.00 6.75 H new ATOM 762 N CYS A 53 1.076 4.554 8.396 1.00 1.15 N ATOM 763 CA CYS A 53 0.303 3.716 7.494 1.00 0.87 C ATOM 764 C CYS A 53 -0.688 2.901 8.328 1.00 1.13 C ATOM 765 O CYS A 53 -1.814 3.339 8.563 1.00 2.58 O ATOM 766 CB CYS A 53 1.204 2.819 6.643 1.00 0.58 C ATOM 767 SG CYS A 53 2.695 2.195 7.498 1.00 0.79 S ATOM 0 H CYS A 53 2.072 4.336 8.433 1.00 1.15 H new ATOM 0 HA CYS A 53 -0.244 4.343 6.790 1.00 0.87 H new ATOM 0 HB2 CYS A 53 0.620 1.968 6.294 1.00 0.58 H new ATOM 0 HB3 CYS A 53 1.516 3.375 5.759 1.00 0.58 H new ATOM 772 N GLU A 54 -0.235 1.729 8.750 1.00 1.18 N ATOM 773 CA GLU A 54 -1.069 0.849 9.551 1.00 1.20 C ATOM 774 C GLU A 54 -2.516 0.893 9.056 1.00 1.16 C ATOM 775 O GLU A 54 -3.450 0.861 9.857 1.00 1.53 O ATOM 776 CB GLU A 54 -0.985 1.216 11.034 1.00 1.46 C ATOM 777 CG GLU A 54 0.007 0.310 11.767 1.00 2.64 C ATOM 778 CD GLU A 54 0.307 0.847 13.168 1.00 3.14 C ATOM 779 OE1 GLU A 54 -0.594 1.510 13.727 1.00 3.09 O ATOM 780 OE2 GLU A 54 1.430 0.582 13.649 1.00 4.29 O ATOM 0 H GLU A 54 0.699 1.369 8.552 1.00 1.18 H new ATOM 0 HA GLU A 54 -0.699 -0.170 9.441 1.00 1.20 H new ATOM 0 HB2 GLU A 54 -0.678 2.257 11.138 1.00 1.46 H new ATOM 0 HB3 GLU A 54 -1.971 1.127 11.491 1.00 1.46 H new ATOM 0 HG2 GLU A 54 -0.401 -0.698 11.840 1.00 2.64 H new ATOM 0 HG3 GLU A 54 0.932 0.239 11.195 1.00 2.64 H new ATOM 787 N THR A 55 -2.656 0.964 7.741 1.00 0.94 N ATOM 788 CA THR A 55 -3.974 1.011 7.130 1.00 0.93 C ATOM 789 C THR A 55 -3.883 0.676 5.640 1.00 1.26 C ATOM 790 O THR A 55 -4.479 1.359 4.809 1.00 2.37 O ATOM 791 CB THR A 55 -4.573 2.391 7.407 1.00 0.93 C ATOM 792 OG1 THR A 55 -5.932 2.268 6.995 1.00 1.91 O ATOM 793 CG2 THR A 55 -4.002 3.473 6.489 1.00 1.10 C ATOM 0 H THR A 55 -1.879 0.990 7.081 1.00 0.94 H new ATOM 0 HA THR A 55 -4.637 0.260 7.560 1.00 0.93 H new ATOM 0 HB THR A 55 -4.390 2.664 8.446 1.00 0.93 H new ATOM 0 HG1 THR A 55 -6.392 3.123 7.126 1.00 1.91 H new ATOM 0 HG21 THR A 55 -4.461 4.432 6.728 1.00 1.10 H new ATOM 0 HG22 THR A 55 -2.924 3.541 6.633 1.00 1.10 H new ATOM 0 HG23 THR A 55 -4.214 3.218 5.451 1.00 1.10 H new ATOM 801 N ALA A 56 -3.134 -0.377 5.348 1.00 0.94 N ATOM 802 CA ALA A 56 -2.958 -0.811 3.972 1.00 1.16 C ATOM 803 C ALA A 56 -4.315 -1.211 3.391 1.00 1.21 C ATOM 804 O ALA A 56 -4.620 -0.895 2.242 1.00 2.35 O ATOM 805 CB ALA A 56 -1.943 -1.955 3.924 1.00 1.56 C ATOM 0 H ALA A 56 -2.642 -0.942 6.040 1.00 0.94 H new ATOM 0 HA ALA A 56 -2.564 0.001 3.360 1.00 1.16 H new ATOM 0 HB1 ALA A 56 -1.811 -2.281 2.892 1.00 1.56 H new ATOM 0 HB2 ALA A 56 -0.988 -1.611 4.321 1.00 1.56 H new ATOM 0 HB3 ALA A 56 -2.306 -2.789 4.524 1.00 1.56 H new ATOM 811 N CYS A 57 -5.094 -1.901 4.211 1.00 0.70 N ATOM 812 CA CYS A 57 -6.413 -2.348 3.793 1.00 0.66 C ATOM 813 C CYS A 57 -6.932 -3.347 4.828 1.00 0.95 C ATOM 814 O CYS A 57 -6.219 -3.703 5.764 1.00 1.31 O ATOM 815 CB CYS A 57 -6.387 -2.946 2.385 1.00 0.50 C ATOM 816 SG CYS A 57 -7.391 -2.046 1.149 1.00 0.61 S ATOM 0 H CYS A 57 -4.837 -2.162 5.163 1.00 0.70 H new ATOM 0 HA CYS A 57 -7.090 -1.495 3.742 1.00 0.66 H new ATOM 0 HB2 CYS A 57 -5.354 -2.979 2.039 1.00 0.50 H new ATOM 0 HB3 CYS A 57 -6.739 -3.976 2.437 1.00 0.50 H new ATOM 821 N PRO A 58 -8.204 -3.782 4.619 1.00 1.22 N ATOM 822 CA PRO A 58 -8.827 -4.734 5.523 1.00 1.56 C ATOM 823 C PRO A 58 -8.271 -6.142 5.304 1.00 1.72 C ATOM 824 O PRO A 58 -7.356 -6.335 4.507 1.00 3.05 O ATOM 825 CB PRO A 58 -10.316 -4.630 5.236 1.00 2.13 C ATOM 826 CG PRO A 58 -10.434 -3.974 3.870 1.00 2.25 C ATOM 827 CD PRO A 58 -9.077 -3.382 3.520 1.00 1.61 C ATOM 0 HA PRO A 58 -8.621 -4.518 6.571 1.00 1.56 H new ATOM 0 HB2 PRO A 58 -10.783 -5.615 5.238 1.00 2.13 H new ATOM 0 HB3 PRO A 58 -10.820 -4.037 5.999 1.00 2.13 H new ATOM 0 HG2 PRO A 58 -10.737 -4.705 3.120 1.00 2.25 H new ATOM 0 HG3 PRO A 58 -11.198 -3.197 3.884 1.00 2.25 H new ATOM 0 HD2 PRO A 58 -8.713 -3.763 2.566 1.00 1.61 H new ATOM 0 HD3 PRO A 58 -9.129 -2.297 3.431 1.00 1.61 H new ATOM 835 N THR A 59 -8.850 -7.090 6.027 1.00 1.79 N ATOM 836 CA THR A 59 -8.425 -8.476 5.923 1.00 1.97 C ATOM 837 C THR A 59 -8.961 -9.102 4.635 1.00 1.99 C ATOM 838 O THR A 59 -8.590 -10.221 4.282 1.00 3.04 O ATOM 839 CB THR A 59 -8.877 -9.206 7.189 1.00 2.52 C ATOM 840 OG1 THR A 59 -8.093 -8.623 8.225 1.00 3.20 O ATOM 841 CG2 THR A 59 -8.466 -10.680 7.193 1.00 3.30 C ATOM 0 H THR A 59 -9.610 -6.925 6.687 1.00 1.79 H new ATOM 0 HA THR A 59 -7.340 -8.553 5.857 1.00 1.97 H new ATOM 0 HB THR A 59 -9.960 -9.132 7.284 1.00 2.52 H new ATOM 0 HG1 THR A 59 -8.323 -9.038 9.082 1.00 3.20 H new ATOM 0 HG21 THR A 59 -8.811 -11.151 8.113 1.00 3.30 H new ATOM 0 HG22 THR A 59 -8.913 -11.185 6.337 1.00 3.30 H new ATOM 0 HG23 THR A 59 -7.380 -10.755 7.132 1.00 3.30 H new ATOM 849 N ASP A 60 -9.827 -8.354 3.966 1.00 1.42 N ATOM 850 CA ASP A 60 -10.419 -8.823 2.724 1.00 1.56 C ATOM 851 C ASP A 60 -9.319 -9.379 1.818 1.00 1.29 C ATOM 852 O ASP A 60 -9.583 -10.212 0.954 1.00 1.43 O ATOM 853 CB ASP A 60 -11.113 -7.682 1.981 1.00 1.73 C ATOM 854 CG ASP A 60 -12.631 -7.824 1.851 1.00 2.47 C ATOM 855 OD1 ASP A 60 -13.054 -8.705 1.073 1.00 3.18 O ATOM 856 OD2 ASP A 60 -13.334 -7.047 2.533 1.00 3.12 O ATOM 0 H ASP A 60 -10.133 -7.427 4.261 1.00 1.42 H new ATOM 0 HA ASP A 60 -11.152 -9.592 2.968 1.00 1.56 H new ATOM 0 HB2 ASP A 60 -10.893 -6.747 2.496 1.00 1.73 H new ATOM 0 HB3 ASP A 60 -10.684 -7.605 0.982 1.00 1.73 H new ATOM 861 N PHE A 61 -8.107 -8.893 2.046 1.00 1.09 N ATOM 862 CA PHE A 61 -6.965 -9.330 1.261 1.00 1.09 C ATOM 863 C PHE A 61 -5.768 -9.642 2.160 1.00 1.16 C ATOM 864 O PHE A 61 -5.268 -10.765 2.168 1.00 1.52 O ATOM 865 CB PHE A 61 -6.598 -8.176 0.325 1.00 1.04 C ATOM 866 CG PHE A 61 -7.074 -8.368 -1.116 1.00 1.17 C ATOM 867 CD1 PHE A 61 -6.415 -9.224 -1.941 1.00 2.18 C ATOM 868 CD2 PHE A 61 -8.157 -7.683 -1.572 1.00 1.82 C ATOM 869 CE1 PHE A 61 -6.856 -9.403 -3.279 1.00 2.44 C ATOM 870 CE2 PHE A 61 -8.599 -7.861 -2.910 1.00 2.03 C ATOM 871 CZ PHE A 61 -7.938 -8.718 -3.735 1.00 1.83 C ATOM 0 H PHE A 61 -7.891 -8.201 2.763 1.00 1.09 H new ATOM 0 HA PHE A 61 -7.217 -10.236 0.711 1.00 1.09 H new ATOM 0 HB2 PHE A 61 -7.025 -7.253 0.718 1.00 1.04 H new ATOM 0 HB3 PHE A 61 -5.515 -8.052 0.326 1.00 1.04 H new ATOM 0 HD1 PHE A 61 -5.555 -9.768 -1.579 1.00 2.18 H new ATOM 0 HD2 PHE A 61 -8.681 -7.003 -0.916 1.00 1.82 H new ATOM 0 HE1 PHE A 61 -6.332 -10.083 -3.934 1.00 2.44 H new ATOM 0 HE2 PHE A 61 -9.459 -7.317 -3.272 1.00 2.03 H new ATOM 0 HZ PHE A 61 -8.273 -8.854 -4.753 1.00 1.83 H new ATOM 881 N LEU A 62 -5.341 -8.625 2.897 1.00 1.14 N ATOM 882 CA LEU A 62 -4.212 -8.778 3.799 1.00 1.33 C ATOM 883 C LEU A 62 -4.396 -10.048 4.630 1.00 1.39 C ATOM 884 O LEU A 62 -5.381 -10.183 5.354 1.00 1.87 O ATOM 885 CB LEU A 62 -4.025 -7.514 4.640 1.00 1.70 C ATOM 886 CG LEU A 62 -3.348 -6.334 3.937 1.00 1.49 C ATOM 887 CD1 LEU A 62 -1.987 -6.741 3.369 1.00 3.14 C ATOM 888 CD2 LEU A 62 -4.262 -5.739 2.864 1.00 2.52 C ATOM 0 H LEU A 62 -5.757 -7.694 2.887 1.00 1.14 H new ATOM 0 HA LEU A 62 -3.287 -8.898 3.235 1.00 1.33 H new ATOM 0 HB2 LEU A 62 -5.004 -7.188 4.993 1.00 1.70 H new ATOM 0 HB3 LEU A 62 -3.438 -7.772 5.521 1.00 1.70 H new ATOM 0 HG LEU A 62 -3.167 -5.554 4.676 1.00 1.49 H new ATOM 0 HD11 LEU A 62 -1.528 -5.885 2.875 1.00 3.14 H new ATOM 0 HD12 LEU A 62 -1.342 -7.082 4.179 1.00 3.14 H new ATOM 0 HD13 LEU A 62 -2.120 -7.547 2.648 1.00 3.14 H new ATOM 0 HD21 LEU A 62 -3.758 -4.903 2.380 1.00 2.52 H new ATOM 0 HD22 LEU A 62 -4.495 -6.502 2.121 1.00 2.52 H new ATOM 0 HD23 LEU A 62 -5.185 -5.388 3.326 1.00 2.52 H new ATOM 900 N SER A 63 -3.431 -10.947 4.499 1.00 1.53 N ATOM 901 CA SER A 63 -3.474 -12.202 5.230 1.00 1.86 C ATOM 902 C SER A 63 -2.412 -13.160 4.688 1.00 1.84 C ATOM 903 O SER A 63 -2.697 -14.329 4.432 1.00 2.93 O ATOM 904 CB SER A 63 -4.861 -12.843 5.142 1.00 2.88 C ATOM 905 OG SER A 63 -5.447 -13.028 6.429 1.00 4.09 O ATOM 0 H SER A 63 -2.615 -10.831 3.898 1.00 1.53 H new ATOM 0 HA SER A 63 -3.265 -11.994 6.279 1.00 1.86 H new ATOM 0 HB2 SER A 63 -5.512 -12.215 4.534 1.00 2.88 H new ATOM 0 HB3 SER A 63 -4.784 -13.806 4.637 1.00 2.88 H new ATOM 0 HG SER A 63 -6.332 -13.438 6.330 1.00 4.09 H new ATOM 911 N ILE A 64 -1.209 -12.629 4.529 1.00 1.94 N ATOM 912 CA ILE A 64 -0.102 -13.422 4.022 1.00 3.02 C ATOM 913 C ILE A 64 1.119 -13.221 4.922 1.00 2.32 C ATOM 914 O ILE A 64 1.683 -14.187 5.435 1.00 2.65 O ATOM 915 CB ILE A 64 0.160 -13.097 2.550 1.00 4.56 C ATOM 916 CG1 ILE A 64 -1.129 -13.185 1.731 1.00 5.25 C ATOM 917 CG2 ILE A 64 1.264 -13.992 1.979 1.00 5.78 C ATOM 918 CD1 ILE A 64 -1.599 -14.635 1.602 1.00 5.99 C ATOM 0 H ILE A 64 -0.976 -11.659 4.742 1.00 1.94 H new ATOM 0 HA ILE A 64 -0.349 -14.483 4.052 1.00 3.02 H new ATOM 0 HB ILE A 64 0.513 -12.068 2.485 1.00 4.56 H new ATOM 0 HG12 ILE A 64 -1.907 -12.588 2.206 1.00 5.25 H new ATOM 0 HG13 ILE A 64 -0.964 -12.763 0.740 1.00 5.25 H new ATOM 0 HG21 ILE A 64 1.431 -13.741 0.932 1.00 5.78 H new ATOM 0 HG22 ILE A 64 2.185 -13.837 2.541 1.00 5.78 H new ATOM 0 HG23 ILE A 64 0.963 -15.037 2.058 1.00 5.78 H new ATOM 0 HD11 ILE A 64 -2.517 -14.669 1.015 1.00 5.99 H new ATOM 0 HD12 ILE A 64 -0.829 -15.224 1.105 1.00 5.99 H new ATOM 0 HD13 ILE A 64 -1.787 -15.046 2.594 1.00 5.99 H new ATOM 930 N ARG A 65 1.490 -11.961 5.089 1.00 1.68 N ATOM 931 CA ARG A 65 2.633 -11.620 5.919 1.00 1.21 C ATOM 932 C ARG A 65 2.211 -11.510 7.386 1.00 1.37 C ATOM 933 O ARG A 65 2.758 -12.197 8.247 1.00 2.78 O ATOM 934 CB ARG A 65 3.263 -10.298 5.476 1.00 1.34 C ATOM 935 CG ARG A 65 4.676 -10.519 4.933 1.00 2.39 C ATOM 936 CD ARG A 65 4.655 -11.426 3.701 1.00 2.07 C ATOM 937 NE ARG A 65 5.076 -12.795 4.075 1.00 2.33 N ATOM 938 CZ ARG A 65 6.352 -13.200 4.129 1.00 3.08 C ATOM 939 NH1 ARG A 65 7.340 -12.344 3.834 1.00 3.97 N ATOM 940 NH2 ARG A 65 6.641 -14.462 4.478 1.00 3.63 N ATOM 0 H ARG A 65 1.019 -11.163 4.663 1.00 1.68 H new ATOM 0 HA ARG A 65 3.370 -12.415 5.808 1.00 1.21 H new ATOM 0 HB2 ARG A 65 2.643 -9.835 4.709 1.00 1.34 H new ATOM 0 HB3 ARG A 65 3.297 -9.607 6.318 1.00 1.34 H new ATOM 0 HG2 ARG A 65 5.124 -9.560 4.675 1.00 2.39 H new ATOM 0 HG3 ARG A 65 5.301 -10.965 5.707 1.00 2.39 H new ATOM 0 HD2 ARG A 65 3.653 -11.449 3.273 1.00 2.07 H new ATOM 0 HD3 ARG A 65 5.320 -11.028 2.935 1.00 2.07 H new ATOM 0 HE ARG A 65 4.349 -13.472 4.306 1.00 2.33 H new ATOM 0 HH11 ARG A 65 7.121 -11.384 3.568 1.00 3.97 H new ATOM 0 HH12 ARG A 65 8.311 -12.653 3.875 1.00 3.97 H new ATOM 0 HH21 ARG A 65 5.889 -15.114 4.702 1.00 3.63 H new ATOM 0 HH22 ARG A 65 7.613 -14.770 4.519 1.00 3.63 H new ATOM 954 N VAL A 66 1.240 -10.640 7.624 1.00 1.76 N ATOM 955 CA VAL A 66 0.738 -10.431 8.971 1.00 2.41 C ATOM 956 C VAL A 66 1.910 -10.134 9.909 1.00 2.56 C ATOM 957 O VAL A 66 2.215 -10.929 10.797 1.00 3.59 O ATOM 958 CB VAL A 66 -0.091 -11.638 9.415 1.00 3.47 C ATOM 959 CG1 VAL A 66 -0.569 -11.475 10.859 1.00 4.30 C ATOM 960 CG2 VAL A 66 -1.272 -11.868 8.469 1.00 4.67 C ATOM 0 H VAL A 66 0.788 -10.072 6.907 1.00 1.76 H new ATOM 0 HA VAL A 66 0.073 -9.568 8.999 1.00 2.41 H new ATOM 0 HB VAL A 66 0.550 -12.519 9.373 1.00 3.47 H new ATOM 0 HG11 VAL A 66 -1.156 -12.347 11.149 1.00 4.30 H new ATOM 0 HG12 VAL A 66 0.293 -11.382 11.519 1.00 4.30 H new ATOM 0 HG13 VAL A 66 -1.186 -10.580 10.939 1.00 4.30 H new ATOM 0 HG21 VAL A 66 -1.846 -12.731 8.806 1.00 4.67 H new ATOM 0 HG22 VAL A 66 -1.912 -10.986 8.465 1.00 4.67 H new ATOM 0 HG23 VAL A 66 -0.900 -12.051 7.461 1.00 4.67 H new ATOM 970 N TYR A 67 2.536 -8.990 9.677 1.00 1.98 N ATOM 971 CA TYR A 67 3.668 -8.579 10.490 1.00 2.53 C ATOM 972 C TYR A 67 3.439 -7.190 11.088 1.00 2.35 C ATOM 973 O TYR A 67 3.815 -6.932 12.230 1.00 2.95 O ATOM 974 CB TYR A 67 4.868 -8.522 9.543 1.00 2.83 C ATOM 975 CG TYR A 67 5.002 -7.198 8.786 1.00 2.55 C ATOM 976 CD1 TYR A 67 5.325 -6.043 9.469 1.00 3.96 C ATOM 977 CD2 TYR A 67 4.798 -7.160 7.422 1.00 2.61 C ATOM 978 CE1 TYR A 67 5.451 -4.798 8.757 1.00 5.37 C ATOM 979 CE2 TYR A 67 4.923 -5.915 6.710 1.00 3.96 C ATOM 980 CZ TYR A 67 5.243 -4.795 7.412 1.00 5.25 C ATOM 981 OH TYR A 67 5.362 -3.619 6.740 1.00 7.01 O ATOM 0 H TYR A 67 2.281 -8.335 8.938 1.00 1.98 H new ATOM 0 HA TYR A 67 3.819 -9.274 11.316 1.00 2.53 H new ATOM 0 HB2 TYR A 67 5.779 -8.695 10.116 1.00 2.83 H new ATOM 0 HB3 TYR A 67 4.787 -9.335 8.821 1.00 2.83 H new ATOM 0 HD1 TYR A 67 5.483 -6.073 10.537 1.00 3.96 H new ATOM 0 HD2 TYR A 67 4.545 -8.064 6.888 1.00 2.61 H new ATOM 0 HE1 TYR A 67 5.705 -3.887 9.278 1.00 5.37 H new ATOM 0 HE2 TYR A 67 4.766 -5.871 5.642 1.00 3.96 H new ATOM 0 HH TYR A 67 5.187 -3.768 5.787 1.00 7.01 H new ATOM 991 N LEU A 68 2.823 -6.330 10.289 1.00 2.01 N ATOM 992 CA LEU A 68 2.541 -4.974 10.724 1.00 2.11 C ATOM 993 C LEU A 68 2.173 -4.987 12.210 1.00 2.70 C ATOM 994 O LEU A 68 1.063 -5.369 12.575 1.00 3.73 O ATOM 995 CB LEU A 68 1.473 -4.337 9.833 1.00 2.50 C ATOM 996 CG LEU A 68 1.823 -2.972 9.238 1.00 2.24 C ATOM 997 CD1 LEU A 68 2.498 -2.077 10.280 1.00 2.52 C ATOM 998 CD2 LEU A 68 2.674 -3.125 7.976 1.00 2.83 C ATOM 0 H LEU A 68 2.512 -6.547 9.342 1.00 2.01 H new ATOM 0 HA LEU A 68 3.427 -4.348 10.619 1.00 2.11 H new ATOM 0 HB2 LEU A 68 1.255 -5.023 9.014 1.00 2.50 H new ATOM 0 HB3 LEU A 68 0.557 -4.234 10.415 1.00 2.50 H new ATOM 0 HG LEU A 68 0.896 -2.480 8.943 1.00 2.24 H new ATOM 0 HD11 LEU A 68 2.737 -1.113 9.832 1.00 2.52 H new ATOM 0 HD12 LEU A 68 1.824 -1.928 11.123 1.00 2.52 H new ATOM 0 HD13 LEU A 68 3.415 -2.552 10.628 1.00 2.52 H new ATOM 0 HD21 LEU A 68 2.908 -2.140 7.574 1.00 2.83 H new ATOM 0 HD22 LEU A 68 3.599 -3.646 8.222 1.00 2.83 H new ATOM 0 HD23 LEU A 68 2.121 -3.699 7.232 1.00 2.83 H new ATOM 1010 N GLY A 69 3.127 -4.563 13.026 1.00 2.74 N ATOM 1011 CA GLY A 69 2.918 -4.521 14.463 1.00 3.65 C ATOM 1012 C GLY A 69 2.391 -5.860 14.980 1.00 4.23 C ATOM 1013 O GLY A 69 1.312 -5.920 15.570 1.00 5.17 O ATOM 0 H GLY A 69 4.047 -4.246 12.719 1.00 2.74 H new ATOM 0 HA2 GLY A 69 3.855 -4.278 14.963 1.00 3.65 H new ATOM 0 HA3 GLY A 69 2.211 -3.729 14.708 1.00 3.65 H new ATOM 1017 N ALA A 70 3.173 -6.902 14.740 1.00 4.04 N ATOM 1018 CA ALA A 70 2.799 -8.236 15.174 1.00 4.93 C ATOM 1019 C ALA A 70 4.038 -8.965 15.699 1.00 5.25 C ATOM 1020 O ALA A 70 4.104 -9.315 16.876 1.00 5.89 O ATOM 1021 CB ALA A 70 2.131 -8.981 14.017 1.00 5.13 C ATOM 0 H ALA A 70 4.066 -6.849 14.249 1.00 4.04 H new ATOM 0 HA ALA A 70 2.077 -8.185 15.989 1.00 4.93 H new ATOM 0 HB1 ALA A 70 1.850 -9.983 14.343 1.00 5.13 H new ATOM 0 HB2 ALA A 70 1.240 -8.439 13.702 1.00 5.13 H new ATOM 0 HB3 ALA A 70 2.827 -9.053 13.181 1.00 5.13 H new ATOM 1027 N GLU A 71 4.989 -9.170 14.801 1.00 5.07 N ATOM 1028 CA GLU A 71 6.223 -9.850 15.158 1.00 5.76 C ATOM 1029 C GLU A 71 7.111 -8.930 15.999 1.00 5.51 C ATOM 1030 O GLU A 71 6.697 -7.834 16.374 1.00 5.86 O ATOM 1031 CB GLU A 71 6.962 -10.335 13.911 1.00 6.05 C ATOM 1032 CG GLU A 71 7.057 -11.862 13.888 1.00 7.46 C ATOM 1033 CD GLU A 71 5.671 -12.495 13.745 1.00 9.08 C ATOM 1034 OE1 GLU A 71 5.225 -12.626 12.584 1.00 9.62 O ATOM 1035 OE2 GLU A 71 5.089 -12.833 14.798 1.00 10.12 O ATOM 0 H GLU A 71 4.931 -8.877 13.826 1.00 5.07 H new ATOM 0 HA GLU A 71 5.973 -10.727 15.755 1.00 5.76 H new ATOM 0 HB2 GLU A 71 6.443 -9.986 13.018 1.00 6.05 H new ATOM 0 HB3 GLU A 71 7.963 -9.905 13.887 1.00 6.05 H new ATOM 0 HG2 GLU A 71 7.692 -12.178 13.061 1.00 7.46 H new ATOM 0 HG3 GLU A 71 7.529 -12.215 14.805 1.00 7.46 H new ATOM 1042 N THR A 72 8.316 -9.411 16.271 1.00 5.71 N ATOM 1043 CA THR A 72 9.265 -8.645 17.060 1.00 5.77 C ATOM 1044 C THR A 72 10.668 -8.753 16.459 1.00 5.22 C ATOM 1045 O THR A 72 11.623 -9.089 17.158 1.00 5.82 O ATOM 1046 CB THR A 72 9.185 -9.140 18.506 1.00 7.08 C ATOM 1047 OG1 THR A 72 9.401 -10.545 18.406 1.00 7.86 O ATOM 1048 CG2 THR A 72 7.775 -9.020 19.088 1.00 7.87 C ATOM 0 H THR A 72 8.656 -10.321 15.959 1.00 5.71 H new ATOM 0 HA THR A 72 9.021 -7.583 17.050 1.00 5.77 H new ATOM 0 HB THR A 72 9.882 -8.573 19.123 1.00 7.08 H new ATOM 0 HG1 THR A 72 9.367 -10.946 19.300 1.00 7.86 H new ATOM 0 HG21 THR A 72 7.773 -9.384 20.115 1.00 7.87 H new ATOM 0 HG22 THR A 72 7.463 -7.976 19.073 1.00 7.87 H new ATOM 0 HG23 THR A 72 7.083 -9.614 18.491 1.00 7.87 H new ATOM 1056 N THR A 73 10.747 -8.461 15.169 1.00 4.77 N ATOM 1057 CA THR A 73 12.017 -8.521 14.465 1.00 5.31 C ATOM 1058 C THR A 73 12.921 -7.364 14.897 1.00 5.39 C ATOM 1059 O THR A 73 14.145 -7.479 14.857 1.00 6.14 O ATOM 1060 CB THR A 73 11.725 -8.537 12.964 1.00 5.92 C ATOM 1061 OG1 THR A 73 13.015 -8.502 12.359 1.00 7.16 O ATOM 1062 CG2 THR A 73 11.055 -7.248 12.484 1.00 6.63 C ATOM 0 H THR A 73 9.953 -8.182 14.593 1.00 4.77 H new ATOM 0 HA THR A 73 12.565 -9.430 14.713 1.00 5.31 H new ATOM 0 HB THR A 73 11.087 -9.388 12.728 1.00 5.92 H new ATOM 0 HG1 THR A 73 12.919 -8.511 11.384 1.00 7.16 H new ATOM 0 HG21 THR A 73 10.870 -7.312 11.412 1.00 6.63 H new ATOM 0 HG22 THR A 73 10.109 -7.113 13.008 1.00 6.63 H new ATOM 0 HG23 THR A 73 11.708 -6.400 12.690 1.00 6.63 H new ATOM 1070 N ARG A 74 12.282 -6.275 15.299 1.00 5.36 N ATOM 1071 CA ARG A 74 13.013 -5.097 15.738 1.00 6.56 C ATOM 1072 C ARG A 74 13.281 -5.169 17.242 1.00 6.89 C ATOM 1073 O ARG A 74 14.171 -4.489 17.751 1.00 7.94 O ATOM 1074 CB ARG A 74 12.236 -3.818 15.424 1.00 7.90 C ATOM 1075 CG ARG A 74 10.923 -3.768 16.208 1.00 8.16 C ATOM 1076 CD ARG A 74 9.719 -3.837 15.267 1.00 8.02 C ATOM 1077 NE ARG A 74 9.622 -2.589 14.478 1.00 9.83 N ATOM 1078 CZ ARG A 74 9.107 -1.444 14.945 1.00 11.20 C ATOM 1079 NH1 ARG A 74 8.641 -1.381 16.199 1.00 11.10 N ATOM 1080 NH2 ARG A 74 9.059 -0.360 14.157 1.00 12.99 N ATOM 0 H ARG A 74 11.267 -6.183 15.330 1.00 5.36 H new ATOM 0 HA ARG A 74 13.960 -5.074 15.198 1.00 6.56 H new ATOM 0 HB2 ARG A 74 12.845 -2.948 15.671 1.00 7.90 H new ATOM 0 HB3 ARG A 74 12.028 -3.768 14.355 1.00 7.90 H new ATOM 0 HG2 ARG A 74 10.885 -4.598 16.914 1.00 8.16 H new ATOM 0 HG3 ARG A 74 10.880 -2.849 16.793 1.00 8.16 H new ATOM 0 HD2 ARG A 74 9.818 -4.693 14.599 1.00 8.02 H new ATOM 0 HD3 ARG A 74 8.805 -3.985 15.842 1.00 8.02 H new ATOM 0 HE ARG A 74 9.969 -2.601 13.519 1.00 9.83 H new ATOM 0 HH11 ARG A 74 8.678 -2.205 16.799 1.00 11.10 H new ATOM 0 HH12 ARG A 74 8.249 -0.509 16.554 1.00 11.10 H new ATOM 0 HH21 ARG A 74 9.415 -0.407 13.202 1.00 12.99 H new ATOM 0 HH22 ARG A 74 8.667 0.512 14.512 1.00 12.99 H new ATOM 1094 N SER A 75 12.493 -5.997 17.912 1.00 6.57 N ATOM 1095 CA SER A 75 12.633 -6.165 19.349 1.00 7.89 C ATOM 1096 C SER A 75 13.202 -7.551 19.661 1.00 7.93 C ATOM 1097 O SER A 75 13.363 -7.912 20.825 1.00 9.39 O ATOM 1098 CB SER A 75 11.291 -5.971 20.059 1.00 9.04 C ATOM 1099 OG SER A 75 11.352 -4.942 21.043 1.00 10.68 O ATOM 0 H SER A 75 11.756 -6.559 17.487 1.00 6.57 H new ATOM 0 HA SER A 75 13.322 -5.405 19.717 1.00 7.89 H new ATOM 0 HB2 SER A 75 10.524 -5.725 19.324 1.00 9.04 H new ATOM 0 HB3 SER A 75 10.992 -6.907 20.531 1.00 9.04 H new ATOM 0 HG SER A 75 10.894 -5.240 21.857 1.00 10.68 H new ATOM 1105 N MET A 76 13.493 -8.289 18.599 1.00 6.97 N ATOM 1106 CA MET A 76 14.042 -9.626 18.744 1.00 7.98 C ATOM 1107 C MET A 76 15.011 -9.696 19.927 1.00 9.39 C ATOM 1108 O MET A 76 14.977 -10.645 20.706 1.00 10.85 O ATOM 1109 CB MET A 76 14.775 -10.019 17.460 1.00 7.86 C ATOM 1110 CG MET A 76 14.038 -11.146 16.732 1.00 8.72 C ATOM 1111 SD MET A 76 14.388 -12.711 17.516 1.00 10.67 S ATOM 1112 CE MET A 76 13.457 -13.803 16.457 1.00 11.87 C ATOM 0 H MET A 76 13.359 -7.986 17.634 1.00 6.97 H new ATOM 0 HA MET A 76 13.220 -10.317 18.930 1.00 7.98 H new ATOM 0 HB2 MET A 76 14.859 -9.152 16.805 1.00 7.86 H new ATOM 0 HB3 MET A 76 15.790 -10.338 17.699 1.00 7.86 H new ATOM 0 HG2 MET A 76 12.965 -10.956 16.743 1.00 8.72 H new ATOM 0 HG3 MET A 76 14.345 -11.177 15.687 1.00 8.72 H new ATOM 0 HE1 MET A 76 13.566 -14.830 16.807 1.00 11.87 H new ATOM 0 HE2 MET A 76 12.404 -13.522 16.480 1.00 11.87 H new ATOM 0 HE3 MET A 76 13.831 -13.726 15.436 1.00 11.87 H new ATOM 1122 N GLY A 77 15.852 -8.675 20.022 1.00 9.24 N ATOM 1123 CA GLY A 77 16.828 -8.610 21.097 1.00 10.73 C ATOM 1124 C GLY A 77 17.306 -7.172 21.315 1.00 10.63 C ATOM 1125 O GLY A 77 18.440 -6.949 21.736 1.00 11.55 O ATOM 0 H GLY A 77 15.877 -7.888 19.373 1.00 9.24 H new ATOM 0 HA2 GLY A 77 16.388 -8.994 22.017 1.00 10.73 H new ATOM 0 HA3 GLY A 77 17.679 -9.248 20.860 1.00 10.73 H new ATOM 1129 N LEU A 78 16.417 -6.236 21.019 1.00 9.93 N ATOM 1130 CA LEU A 78 16.734 -4.826 21.177 1.00 10.39 C ATOM 1131 C LEU A 78 16.389 -4.388 22.602 1.00 11.58 C ATOM 1132 O LEU A 78 17.064 -3.531 23.172 1.00 12.65 O ATOM 1133 CB LEU A 78 16.041 -3.997 20.094 1.00 9.99 C ATOM 1134 CG LEU A 78 15.467 -2.652 20.544 1.00 10.74 C ATOM 1135 CD1 LEU A 78 14.253 -2.851 21.453 1.00 11.33 C ATOM 1136 CD2 LEU A 78 16.543 -1.791 21.208 1.00 11.56 C ATOM 0 H LEU A 78 15.477 -6.426 20.671 1.00 9.93 H new ATOM 0 HA LEU A 78 17.802 -4.657 21.040 1.00 10.39 H new ATOM 0 HB2 LEU A 78 16.755 -3.814 19.291 1.00 9.99 H new ATOM 0 HB3 LEU A 78 15.231 -4.592 19.671 1.00 9.99 H new ATOM 0 HG LEU A 78 15.124 -2.115 19.660 1.00 10.74 H new ATOM 0 HD11 LEU A 78 13.864 -1.880 21.759 1.00 11.33 H new ATOM 0 HD12 LEU A 78 13.480 -3.398 20.913 1.00 11.33 H new ATOM 0 HD13 LEU A 78 14.549 -3.418 22.336 1.00 11.33 H new ATOM 0 HD21 LEU A 78 16.108 -0.841 21.518 1.00 11.56 H new ATOM 0 HD22 LEU A 78 16.938 -2.311 22.080 1.00 11.56 H new ATOM 0 HD23 LEU A 78 17.350 -1.606 20.499 1.00 11.56 H new ATOM 1148 N ALA A 79 15.340 -4.995 23.136 1.00 11.68 N ATOM 1149 CA ALA A 79 14.899 -4.678 24.484 1.00 13.24 C ATOM 1150 C ALA A 79 14.575 -5.975 25.228 1.00 14.24 C ATOM 1151 O ALA A 79 14.987 -6.157 26.373 1.00 15.66 O ATOM 1152 CB ALA A 79 13.701 -3.729 24.419 1.00 13.52 C ATOM 0 H ALA A 79 14.783 -5.704 22.660 1.00 11.68 H new ATOM 0 HA ALA A 79 15.689 -4.169 25.037 1.00 13.24 H new ATOM 0 HB1 ALA A 79 13.370 -3.491 25.430 1.00 13.52 H new ATOM 0 HB2 ALA A 79 13.991 -2.812 23.907 1.00 13.52 H new ATOM 0 HB3 ALA A 79 12.887 -4.207 23.874 1.00 13.52 H new ATOM 1158 N TYR A 80 13.841 -6.843 24.547 1.00 13.68 N ATOM 1159 CA TYR A 80 13.458 -8.118 25.130 1.00 14.84 C ATOM 1160 C TYR A 80 14.501 -9.196 24.826 1.00 15.32 C ATOM 1161 O TYR A 80 14.322 -10.357 25.190 1.00 16.26 O ATOM 1162 CB TYR A 80 12.135 -8.504 24.465 1.00 14.49 C ATOM 1163 CG TYR A 80 11.236 -7.312 24.129 1.00 14.71 C ATOM 1164 CD1 TYR A 80 11.076 -6.289 25.042 1.00 15.59 C ATOM 1165 CD2 TYR A 80 10.585 -7.260 22.913 1.00 14.39 C ATOM 1166 CE1 TYR A 80 10.230 -5.168 24.726 1.00 16.14 C ATOM 1167 CE2 TYR A 80 9.739 -6.139 22.598 1.00 15.03 C ATOM 1168 CZ TYR A 80 9.603 -5.148 23.519 1.00 15.85 C ATOM 1169 OH TYR A 80 8.805 -4.088 23.220 1.00 16.71 O ATOM 0 H TYR A 80 13.502 -6.689 23.598 1.00 13.68 H new ATOM 0 HA TYR A 80 13.374 -8.035 26.214 1.00 14.84 H new ATOM 0 HB2 TYR A 80 12.348 -9.055 23.549 1.00 14.49 H new ATOM 0 HB3 TYR A 80 11.592 -9.181 25.125 1.00 14.49 H new ATOM 0 HD1 TYR A 80 11.586 -6.330 25.993 1.00 15.59 H new ATOM 0 HD2 TYR A 80 10.710 -8.060 22.198 1.00 14.39 H new ATOM 0 HE1 TYR A 80 10.096 -4.361 25.431 1.00 16.14 H new ATOM 0 HE2 TYR A 80 9.223 -6.086 21.651 1.00 15.03 H new ATOM 0 HH TYR A 80 8.424 -4.208 22.325 1.00 16.71 H new TER 1179 TYR A 80 HETATM 1180 FE1 SF4 A 81 -6.187 1.051 -1.889 1.00 0.41 FE HETATM 1181 FE2 SF4 A 81 -7.162 2.221 0.260 1.00 0.43 FE HETATM 1182 FE3 SF4 A 81 -4.570 1.731 0.172 1.00 0.55 FE HETATM 1183 FE4 SF4 A 81 -6.148 -0.384 0.477 1.00 0.52 FE HETATM 1184 S1 SF4 A 81 -5.846 1.207 1.995 1.00 0.58 S HETATM 1185 S2 SF4 A 81 -4.278 -0.126 -1.011 1.00 0.57 S HETATM 1186 S3 SF4 A 81 -7.955 0.393 -0.718 1.00 0.44 S HETATM 1187 S4 SF4 A 81 -5.724 3.086 -1.195 1.00 0.61 S HETATM 1188 FE1 SF4 A 82 7.135 3.558 6.422 1.00 0.72 FE HETATM 1189 FE2 SF4 A 82 5.975 5.544 7.718 1.00 0.85 FE HETATM 1190 FE3 SF4 A 82 4.323 3.509 6.883 1.00 0.82 FE HETATM 1191 FE4 SF4 A 82 5.369 5.289 5.002 1.00 0.69 FE HETATM 1192 S1 SF4 A 82 4.027 5.744 6.712 1.00 0.90 S HETATM 1193 S2 SF4 A 82 5.335 2.896 5.005 1.00 0.69 S HETATM 1194 S3 SF4 A 82 7.547 5.683 5.927 1.00 0.75 S HETATM 1195 S4 SF4 A 82 6.082 3.444 8.432 1.00 0.90 S