USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 510 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 14 CYS SG : rot -170:sc= 0.738 USER MOD Set 1.2: A 60 TYR OH : rot -36:sc= 0.778 USER MOD Set 2.1: A 12 ASN : amide:sc= 0.29 K(o=0.68,f=-1.2) USER MOD Set 2.2: A 13 HIS : no HE2:sc= 0.387 K(o=0.68,f=-3.9!) USER MOD Single : A 3 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00373) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -155:sc= -0.416 (180deg=-2.41!) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.137 USER MOD Single : A 16 MET CE :methyl -113:sc= 0 (180deg=-0.0539) USER MOD Single : A 19 THR OG1 : rot 74:sc= 0.523 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0262) USER MOD Single : A 34 SER OG : rot 110:sc= 0.126 USER MOD Single : A 37 LYS NZ :NH3+ -150:sc= 1.27 (180deg=-0.32) USER MOD Single : A 45 THR OG1 : rot -39:sc= 0.103 USER MOD Single : A 49 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.138) USER MOD Single : A 53 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.0082) USER MOD Single : A 61 LYS NZ :NH3+ 147:sc= -0.0121 (180deg=-0.172) USER MOD ----------------------------------------------------------------- ATOM 18 N LEU A 2 -8.105 -3.871 5.312 1.00 0.00 N ATOM 19 CA LEU A 2 -7.451 -4.716 4.330 1.00 0.00 C ATOM 20 C LEU A 2 -5.991 -4.942 4.675 1.00 0.00 C ATOM 21 O LEU A 2 -5.357 -4.131 5.351 1.00 0.00 O ATOM 22 CB LEU A 2 -7.557 -4.102 2.929 1.00 0.00 C ATOM 23 CG LEU A 2 -8.869 -4.497 2.241 1.00 0.00 C ATOM 24 CD1 LEU A 2 -10.092 -3.802 2.838 1.00 0.00 C ATOM 25 CD2 LEU A 2 -8.732 -4.172 0.754 1.00 0.00 C ATOM 0 HA LEU A 2 -7.962 -5.679 4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.495 -3.016 3.001 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.713 -4.430 2.322 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.036 -5.563 2.395 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.988 -4.124 2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.181 -4.064 3.892 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.981 -2.722 2.740 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.652 -4.443 0.236 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.546 -3.105 0.630 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.900 -4.736 0.333 1.00 0.00 H new ATOM 37 N LYS A 3 -5.464 -6.043 4.149 1.00 0.00 N ATOM 38 CA LYS A 3 -4.097 -6.482 4.313 1.00 0.00 C ATOM 39 C LYS A 3 -3.517 -6.579 2.911 1.00 0.00 C ATOM 40 O LYS A 3 -4.126 -7.206 2.045 1.00 0.00 O ATOM 41 CB LYS A 3 -4.104 -7.825 5.056 1.00 0.00 C ATOM 42 CG LYS A 3 -2.699 -8.134 5.575 1.00 0.00 C ATOM 43 CD LYS A 3 -2.570 -9.484 6.284 1.00 0.00 C ATOM 44 CE LYS A 3 -3.556 -9.697 7.438 1.00 0.00 C ATOM 45 NZ LYS A 3 -3.592 -8.579 8.403 1.00 0.00 N ATOM 0 H LYS A 3 -6.012 -6.679 3.570 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.486 -5.800 4.905 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.809 -7.789 5.886 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.438 -8.619 4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.002 -8.109 4.737 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.398 -7.345 6.264 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.711 -10.279 5.552 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.555 -9.582 6.669 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.555 -9.844 7.028 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.291 -10.613 7.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.254 -8.806 9.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.641 -8.429 8.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.907 -7.713 7.920 1.00 0.00 H new ATOM 59 N LEU A 4 -2.367 -5.966 2.671 1.00 0.00 N ATOM 60 CA LEU A 4 -1.664 -5.935 1.394 1.00 0.00 C ATOM 61 C LEU A 4 -0.206 -6.320 1.621 1.00 0.00 C ATOM 62 O LEU A 4 0.371 -5.974 2.657 1.00 0.00 O ATOM 63 CB LEU A 4 -1.714 -4.500 0.829 1.00 0.00 C ATOM 64 CG LEU A 4 -2.821 -4.318 -0.218 1.00 0.00 C ATOM 65 CD1 LEU A 4 -3.320 -2.870 -0.218 1.00 0.00 C ATOM 66 CD2 LEU A 4 -2.303 -4.713 -1.602 1.00 0.00 C ATOM 0 H LEU A 4 -1.873 -5.450 3.399 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.132 -6.630 0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.873 -3.797 1.646 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.751 -4.256 0.381 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.659 -4.967 0.036 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.105 -2.756 -0.966 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.717 -2.622 0.766 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.493 -2.200 -0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.096 -4.581 -2.339 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.453 -4.083 -1.866 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.990 -5.757 -1.589 1.00 0.00 H new ATOM 78 N LYS A 5 0.398 -7.004 0.654 1.00 0.00 N ATOM 79 CA LYS A 5 1.787 -7.433 0.676 1.00 0.00 C ATOM 80 C LYS A 5 2.503 -6.579 -0.353 1.00 0.00 C ATOM 81 O LYS A 5 2.113 -6.605 -1.518 1.00 0.00 O ATOM 82 CB LYS A 5 1.901 -8.915 0.279 1.00 0.00 C ATOM 83 CG LYS A 5 3.348 -9.421 0.462 1.00 0.00 C ATOM 84 CD LYS A 5 3.571 -10.881 0.032 1.00 0.00 C ATOM 85 CE LYS A 5 2.829 -11.910 0.893 1.00 0.00 C ATOM 86 NZ LYS A 5 3.377 -12.029 2.259 1.00 0.00 N ATOM 0 H LYS A 5 -0.088 -7.284 -0.198 1.00 0.00 H new ATOM 0 HA LYS A 5 2.215 -7.323 1.672 1.00 0.00 H new ATOM 0 HB2 LYS A 5 1.222 -9.513 0.887 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.595 -9.043 -0.759 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.019 -8.780 -0.110 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.626 -9.318 1.511 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.254 -10.995 -1.005 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.639 -11.099 0.065 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.777 -11.632 0.954 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.874 -12.883 0.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.834 -12.739 2.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.374 -12.322 2.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.310 -11.110 2.741 1.00 0.00 H new ATOM 100 N VAL A 6 3.491 -5.795 0.062 1.00 0.00 N ATOM 101 CA VAL A 6 4.271 -4.965 -0.856 1.00 0.00 C ATOM 102 C VAL A 6 5.655 -5.591 -0.937 1.00 0.00 C ATOM 103 O VAL A 6 6.170 -6.081 0.075 1.00 0.00 O ATOM 104 CB VAL A 6 4.389 -3.509 -0.380 1.00 0.00 C ATOM 105 CG1 VAL A 6 4.995 -2.611 -1.474 1.00 0.00 C ATOM 106 CG2 VAL A 6 3.041 -2.919 0.005 1.00 0.00 C ATOM 0 H VAL A 6 3.775 -5.715 1.038 1.00 0.00 H new ATOM 0 HA VAL A 6 3.774 -4.931 -1.825 1.00 0.00 H new ATOM 0 HB VAL A 6 5.038 -3.536 0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.065 -1.587 -1.107 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.990 -2.973 -1.732 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.359 -2.636 -2.359 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.176 -1.889 0.335 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.375 -2.940 -0.858 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.605 -3.505 0.814 1.00 0.00 H new ATOM 116 N GLU A 7 6.290 -5.505 -2.102 1.00 0.00 N ATOM 117 CA GLU A 7 7.607 -6.046 -2.339 1.00 0.00 C ATOM 118 C GLU A 7 8.366 -5.062 -3.235 1.00 0.00 C ATOM 119 O GLU A 7 7.865 -4.667 -4.292 1.00 0.00 O ATOM 120 CB GLU A 7 7.439 -7.432 -2.981 1.00 0.00 C ATOM 121 CG GLU A 7 8.570 -8.407 -2.636 1.00 0.00 C ATOM 122 CD GLU A 7 8.535 -8.865 -1.182 1.00 0.00 C ATOM 123 OE1 GLU A 7 7.578 -9.569 -0.777 1.00 0.00 O ATOM 124 OE2 GLU A 7 9.424 -8.437 -0.416 1.00 0.00 O ATOM 0 H GLU A 7 5.887 -5.046 -2.919 1.00 0.00 H new ATOM 0 HA GLU A 7 8.183 -6.172 -1.422 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.490 -7.860 -2.659 1.00 0.00 H new ATOM 0 HB3 GLU A 7 7.386 -7.318 -4.064 1.00 0.00 H new ATOM 0 HG2 GLU A 7 8.504 -9.278 -3.288 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.529 -7.930 -2.838 1.00 0.00 H new ATOM 131 N GLY A 8 9.555 -4.641 -2.799 1.00 0.00 N ATOM 132 CA GLY A 8 10.428 -3.717 -3.514 1.00 0.00 C ATOM 133 C GLY A 8 10.847 -2.515 -2.668 1.00 0.00 C ATOM 134 O GLY A 8 11.872 -1.904 -2.969 1.00 0.00 O ATOM 0 H GLY A 8 9.947 -4.946 -1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 8 11.319 -4.250 -3.844 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.918 -3.363 -4.410 1.00 0.00 H new ATOM 138 N MET A 9 10.083 -2.146 -1.630 1.00 0.00 N ATOM 139 CA MET A 9 10.441 -1.017 -0.776 1.00 0.00 C ATOM 140 C MET A 9 11.695 -1.380 0.014 1.00 0.00 C ATOM 141 O MET A 9 11.643 -2.295 0.837 1.00 0.00 O ATOM 142 CB MET A 9 9.319 -0.669 0.209 1.00 0.00 C ATOM 143 CG MET A 9 7.996 -0.371 -0.489 1.00 0.00 C ATOM 144 SD MET A 9 6.599 -0.052 0.612 1.00 0.00 S ATOM 145 CE MET A 9 6.621 -1.550 1.630 1.00 0.00 C ATOM 0 H MET A 9 9.216 -2.615 -1.366 1.00 0.00 H new ATOM 0 HA MET A 9 10.613 -0.149 -1.413 1.00 0.00 H new ATOM 0 HB2 MET A 9 9.180 -1.498 0.903 1.00 0.00 H new ATOM 0 HB3 MET A 9 9.616 0.197 0.801 1.00 0.00 H new ATOM 0 HG2 MET A 9 8.132 0.495 -1.137 1.00 0.00 H new ATOM 0 HG3 MET A 9 7.745 -1.214 -1.133 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.624 -1.732 2.031 1.00 0.00 H new ATOM 0 HE2 MET A 9 6.928 -2.400 1.020 1.00 0.00 H new ATOM 0 HE3 MET A 9 7.324 -1.421 2.453 1.00 0.00 H new ATOM 155 N THR A 10 12.785 -0.640 -0.174 1.00 0.00 N ATOM 156 CA THR A 10 14.053 -0.871 0.518 1.00 0.00 C ATOM 157 C THR A 10 14.477 0.344 1.359 1.00 0.00 C ATOM 158 O THR A 10 15.419 0.245 2.143 1.00 0.00 O ATOM 159 CB THR A 10 15.115 -1.291 -0.513 1.00 0.00 C ATOM 160 OG1 THR A 10 15.040 -0.457 -1.656 1.00 0.00 O ATOM 161 CG2 THR A 10 14.909 -2.745 -0.946 1.00 0.00 C ATOM 0 H THR A 10 12.814 0.149 -0.820 1.00 0.00 H new ATOM 0 HA THR A 10 13.934 -1.683 1.235 1.00 0.00 H new ATOM 0 HB THR A 10 16.094 -1.193 -0.045 1.00 0.00 H new ATOM 0 HG1 THR A 10 15.721 -0.731 -2.306 1.00 0.00 H new ATOM 0 HG21 THR A 10 15.672 -3.019 -1.675 1.00 0.00 H new ATOM 0 HG22 THR A 10 14.987 -3.398 -0.077 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.922 -2.855 -1.395 1.00 0.00 H new ATOM 169 N CYS A 11 13.795 1.490 1.244 1.00 0.00 N ATOM 170 CA CYS A 11 14.076 2.708 2.000 1.00 0.00 C ATOM 171 C CYS A 11 12.747 3.379 2.345 1.00 0.00 C ATOM 172 O CYS A 11 11.759 3.198 1.627 1.00 0.00 O ATOM 173 CB CYS A 11 14.919 3.682 1.162 1.00 0.00 C ATOM 174 SG CYS A 11 16.520 2.959 0.718 1.00 0.00 S ATOM 0 H CYS A 11 13.009 1.594 0.602 1.00 0.00 H new ATOM 0 HA CYS A 11 14.630 2.450 2.903 1.00 0.00 H new ATOM 0 HB2 CYS A 11 14.375 3.949 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 11 15.077 4.603 1.722 1.00 0.00 H new ATOM 0 HG CYS A 11 17.200 3.811 0.010 1.00 0.00 H new ATOM 180 N ASN A 12 12.730 4.227 3.377 1.00 0.00 N ATOM 181 CA ASN A 12 11.526 4.947 3.808 1.00 0.00 C ATOM 182 C ASN A 12 10.897 5.756 2.670 1.00 0.00 C ATOM 183 O ASN A 12 9.676 5.875 2.619 1.00 0.00 O ATOM 184 CB ASN A 12 11.812 5.883 4.990 1.00 0.00 C ATOM 185 CG ASN A 12 12.625 7.099 4.581 1.00 0.00 C ATOM 186 OD1 ASN A 12 12.067 8.141 4.260 1.00 0.00 O ATOM 187 ND2 ASN A 12 13.936 6.959 4.491 1.00 0.00 N ATOM 0 H ASN A 12 13.554 4.435 3.940 1.00 0.00 H new ATOM 0 HA ASN A 12 10.820 4.179 4.124 1.00 0.00 H new ATOM 0 HB2 ASN A 12 10.869 6.210 5.428 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.349 5.334 5.764 1.00 0.00 H new ATOM 0 HD21 ASN A 12 14.509 7.730 4.147 1.00 0.00 H new ATOM 0 HD22 ASN A 12 14.375 6.080 4.765 1.00 0.00 H new ATOM 194 N HIS A 13 11.701 6.277 1.736 1.00 0.00 N ATOM 195 CA HIS A 13 11.205 7.056 0.605 1.00 0.00 C ATOM 196 C HIS A 13 10.252 6.218 -0.256 1.00 0.00 C ATOM 197 O HIS A 13 9.277 6.753 -0.786 1.00 0.00 O ATOM 198 CB HIS A 13 12.383 7.638 -0.184 1.00 0.00 C ATOM 199 CG HIS A 13 13.126 8.721 0.572 1.00 0.00 C ATOM 200 ND1 HIS A 13 12.800 9.240 1.810 1.00 0.00 N ATOM 201 CD2 HIS A 13 14.218 9.411 0.120 1.00 0.00 C ATOM 202 CE1 HIS A 13 13.659 10.227 2.090 1.00 0.00 C ATOM 203 NE2 HIS A 13 14.529 10.387 1.079 1.00 0.00 N ATOM 0 H HIS A 13 12.715 6.168 1.747 1.00 0.00 H new ATOM 0 HA HIS A 13 10.618 7.900 0.968 1.00 0.00 H new ATOM 0 HB2 HIS A 13 13.077 6.836 -0.434 1.00 0.00 H new ATOM 0 HB3 HIS A 13 12.016 8.047 -1.125 1.00 0.00 H new ATOM 0 HD1 HIS A 13 12.036 8.925 2.408 1.00 0.00 H new ATOM 0 HD2 HIS A 13 14.745 9.236 -0.806 1.00 0.00 H new ATOM 0 HE1 HIS A 13 13.654 10.811 2.998 1.00 0.00 H new ATOM 211 N CYS A 14 10.510 4.914 -0.380 1.00 0.00 N ATOM 212 CA CYS A 14 9.675 3.996 -1.136 1.00 0.00 C ATOM 213 C CYS A 14 8.348 3.832 -0.392 1.00 0.00 C ATOM 214 O CYS A 14 7.279 3.937 -0.982 1.00 0.00 O ATOM 215 CB CYS A 14 10.372 2.632 -1.245 1.00 0.00 C ATOM 216 SG CYS A 14 12.048 2.785 -1.926 1.00 0.00 S ATOM 0 H CYS A 14 11.319 4.466 0.051 1.00 0.00 H new ATOM 0 HA CYS A 14 9.502 4.386 -2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.421 2.169 -0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 14 9.781 1.971 -1.879 1.00 0.00 H new ATOM 0 HG CYS A 14 12.517 1.603 -2.195 1.00 0.00 H new ATOM 222 N VAL A 15 8.427 3.578 0.915 1.00 0.00 N ATOM 223 CA VAL A 15 7.288 3.382 1.800 1.00 0.00 C ATOM 224 C VAL A 15 6.332 4.566 1.711 1.00 0.00 C ATOM 225 O VAL A 15 5.156 4.368 1.417 1.00 0.00 O ATOM 226 CB VAL A 15 7.797 3.112 3.230 1.00 0.00 C ATOM 227 CG1 VAL A 15 6.679 2.970 4.265 1.00 0.00 C ATOM 228 CG2 VAL A 15 8.633 1.829 3.243 1.00 0.00 C ATOM 0 H VAL A 15 9.321 3.501 1.400 1.00 0.00 H new ATOM 0 HA VAL A 15 6.713 2.509 1.490 1.00 0.00 H new ATOM 0 HB VAL A 15 8.390 3.983 3.510 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.114 2.782 5.247 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.094 3.889 4.297 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.031 2.138 3.989 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.992 1.639 4.254 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.019 0.991 2.913 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.484 1.942 2.571 1.00 0.00 H new ATOM 238 N MET A 16 6.815 5.793 1.914 1.00 0.00 N ATOM 239 CA MET A 16 5.953 6.965 1.856 1.00 0.00 C ATOM 240 C MET A 16 5.292 7.148 0.485 1.00 0.00 C ATOM 241 O MET A 16 4.198 7.720 0.438 1.00 0.00 O ATOM 242 CB MET A 16 6.697 8.214 2.323 1.00 0.00 C ATOM 243 CG MET A 16 7.873 8.573 1.423 1.00 0.00 C ATOM 244 SD MET A 16 8.717 10.117 1.832 1.00 0.00 S ATOM 245 CE MET A 16 7.507 11.266 1.134 1.00 0.00 C ATOM 0 H MET A 16 7.793 5.996 2.119 1.00 0.00 H new ATOM 0 HA MET A 16 5.131 6.797 2.552 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.002 9.053 2.357 1.00 0.00 H new ATOM 0 HB3 MET A 16 7.058 8.057 3.339 1.00 0.00 H new ATOM 0 HG2 MET A 16 8.599 7.761 1.461 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.516 8.635 0.395 1.00 0.00 H new ATOM 0 HE1 MET A 16 7.945 11.779 0.278 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.624 10.714 0.813 1.00 0.00 H new ATOM 0 HE3 MET A 16 7.223 11.998 1.890 1.00 0.00 H new ATOM 255 N ALA A 17 5.934 6.706 -0.609 1.00 0.00 N ATOM 256 CA ALA A 17 5.371 6.804 -1.952 1.00 0.00 C ATOM 257 C ALA A 17 4.138 5.907 -1.974 1.00 0.00 C ATOM 258 O ALA A 17 3.043 6.360 -2.288 1.00 0.00 O ATOM 259 CB ALA A 17 6.384 6.378 -3.023 1.00 0.00 C ATOM 0 H ALA A 17 6.857 6.272 -0.580 1.00 0.00 H new ATOM 0 HA ALA A 17 5.108 7.837 -2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.929 6.464 -4.009 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.261 7.023 -2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.683 5.344 -2.851 1.00 0.00 H new ATOM 265 N VAL A 18 4.312 4.643 -1.578 1.00 0.00 N ATOM 266 CA VAL A 18 3.258 3.640 -1.508 1.00 0.00 C ATOM 267 C VAL A 18 2.126 4.186 -0.623 1.00 0.00 C ATOM 268 O VAL A 18 0.964 4.157 -1.031 1.00 0.00 O ATOM 269 CB VAL A 18 3.880 2.304 -1.042 1.00 0.00 C ATOM 270 CG1 VAL A 18 2.841 1.213 -0.767 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.856 1.789 -2.116 1.00 0.00 C ATOM 0 H VAL A 18 5.222 4.283 -1.289 1.00 0.00 H new ATOM 0 HA VAL A 18 2.803 3.431 -2.476 1.00 0.00 H new ATOM 0 HB VAL A 18 4.392 2.513 -0.103 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.346 0.303 -0.444 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.160 1.548 0.016 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.276 1.011 -1.677 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.295 0.847 -1.787 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.318 1.632 -3.051 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.647 2.523 -2.271 1.00 0.00 H new ATOM 281 N THR A 19 2.444 4.759 0.543 1.00 0.00 N ATOM 282 CA THR A 19 1.467 5.340 1.457 1.00 0.00 C ATOM 283 C THR A 19 0.627 6.394 0.717 1.00 0.00 C ATOM 284 O THR A 19 -0.602 6.338 0.743 1.00 0.00 O ATOM 285 CB THR A 19 2.206 5.954 2.665 1.00 0.00 C ATOM 286 OG1 THR A 19 2.981 4.984 3.334 1.00 0.00 O ATOM 287 CG2 THR A 19 1.286 6.578 3.713 1.00 0.00 C ATOM 0 H THR A 19 3.404 4.831 0.879 1.00 0.00 H new ATOM 0 HA THR A 19 0.789 4.569 1.823 1.00 0.00 H new ATOM 0 HB THR A 19 2.822 6.739 2.227 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.776 4.775 2.800 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.885 6.986 4.527 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.703 7.378 3.256 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.612 5.816 4.105 1.00 0.00 H new ATOM 295 N LYS A 20 1.260 7.377 0.066 1.00 0.00 N ATOM 296 CA LYS A 20 0.537 8.426 -0.652 1.00 0.00 C ATOM 297 C LYS A 20 -0.251 7.889 -1.830 1.00 0.00 C ATOM 298 O LYS A 20 -1.382 8.321 -2.033 1.00 0.00 O ATOM 299 CB LYS A 20 1.504 9.523 -1.126 1.00 0.00 C ATOM 300 CG LYS A 20 1.970 10.444 0.011 1.00 0.00 C ATOM 301 CD LYS A 20 0.893 11.439 0.476 1.00 0.00 C ATOM 302 CE LYS A 20 0.699 12.554 -0.560 1.00 0.00 C ATOM 303 NZ LYS A 20 -0.497 13.373 -0.286 1.00 0.00 N ATOM 0 H LYS A 20 2.275 7.465 0.023 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.178 8.850 0.053 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.374 9.057 -1.589 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.016 10.122 -1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.279 9.833 0.859 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.848 10.999 -0.319 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.049 10.915 0.634 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.181 11.872 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.581 13.195 -0.570 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.615 12.113 -1.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.585 14.112 -1.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.343 12.768 -0.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.407 13.817 0.650 1.00 0.00 H new ATOM 317 N ALA A 21 0.309 6.952 -2.582 1.00 0.00 N ATOM 318 CA ALA A 21 -0.346 6.370 -3.735 1.00 0.00 C ATOM 319 C ALA A 21 -1.629 5.658 -3.337 1.00 0.00 C ATOM 320 O ALA A 21 -2.649 5.820 -4.005 1.00 0.00 O ATOM 321 CB ALA A 21 0.609 5.414 -4.417 1.00 0.00 C ATOM 0 H ALA A 21 1.239 6.574 -2.404 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.619 7.166 -4.428 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.122 4.972 -5.286 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.500 5.955 -4.736 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.894 4.625 -3.720 1.00 0.00 H new ATOM 327 N LEU A 22 -1.590 4.893 -2.242 1.00 0.00 N ATOM 328 CA LEU A 22 -2.755 4.163 -1.752 1.00 0.00 C ATOM 329 C LEU A 22 -3.853 5.177 -1.461 1.00 0.00 C ATOM 330 O LEU A 22 -5.001 4.978 -1.841 1.00 0.00 O ATOM 331 CB LEU A 22 -2.418 3.360 -0.481 1.00 0.00 C ATOM 332 CG LEU A 22 -1.630 2.066 -0.751 1.00 0.00 C ATOM 333 CD1 LEU A 22 -0.926 1.583 0.522 1.00 0.00 C ATOM 334 CD2 LEU A 22 -2.552 0.940 -1.237 1.00 0.00 C ATOM 0 H LEU A 22 -0.752 4.765 -1.675 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.083 3.448 -2.506 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.840 3.992 0.193 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.345 3.108 0.034 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.897 2.299 -1.524 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.375 0.667 0.308 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.234 2.350 0.868 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.668 1.388 1.296 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.964 0.041 -1.418 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.306 0.733 -0.477 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.043 1.245 -2.161 1.00 0.00 H new ATOM 346 N LYS A 23 -3.496 6.291 -0.820 1.00 0.00 N ATOM 347 CA LYS A 23 -4.426 7.355 -0.476 1.00 0.00 C ATOM 348 C LYS A 23 -5.005 8.072 -1.694 1.00 0.00 C ATOM 349 O LYS A 23 -5.879 8.914 -1.496 1.00 0.00 O ATOM 350 CB LYS A 23 -3.746 8.359 0.461 1.00 0.00 C ATOM 351 CG LYS A 23 -3.365 7.788 1.836 1.00 0.00 C ATOM 352 CD LYS A 23 -2.605 8.877 2.598 1.00 0.00 C ATOM 353 CE LYS A 23 -2.340 8.484 4.053 1.00 0.00 C ATOM 354 NZ LYS A 23 -2.292 9.651 4.951 1.00 0.00 N ATOM 0 H LYS A 23 -2.538 6.477 -0.523 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.269 6.884 0.030 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.846 8.737 -0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.412 9.210 0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.257 7.488 2.386 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.746 6.898 1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.657 9.074 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.178 9.804 2.572 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.120 7.802 4.390 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.396 7.943 4.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.110 9.333 5.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.530 10.291 4.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.202 10.154 4.915 1.00 0.00 H new ATOM 368 N LYS A 24 -4.527 7.853 -2.926 1.00 0.00 N ATOM 369 CA LYS A 24 -5.127 8.530 -4.076 1.00 0.00 C ATOM 370 C LYS A 24 -6.468 7.890 -4.417 1.00 0.00 C ATOM 371 O LYS A 24 -7.327 8.532 -5.017 1.00 0.00 O ATOM 372 CB LYS A 24 -4.228 8.479 -5.318 1.00 0.00 C ATOM 373 CG LYS A 24 -2.851 9.112 -5.101 1.00 0.00 C ATOM 374 CD LYS A 24 -2.066 9.260 -6.409 1.00 0.00 C ATOM 375 CE LYS A 24 -1.782 7.940 -7.135 1.00 0.00 C ATOM 376 NZ LYS A 24 -0.972 8.149 -8.354 1.00 0.00 N ATOM 0 H LYS A 24 -3.749 7.231 -3.146 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.260 9.574 -3.794 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.098 7.440 -5.620 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.729 8.990 -6.140 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.973 10.092 -4.640 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.278 8.501 -4.403 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.622 9.916 -7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.118 9.753 -6.195 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.259 7.260 -6.463 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.724 7.462 -7.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.800 7.234 -8.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.483 8.778 -9.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.062 8.582 -8.096 1.00 0.00 H new ATOM 390 N VAL A 25 -6.652 6.626 -4.049 1.00 0.00 N ATOM 391 CA VAL A 25 -7.862 5.881 -4.326 1.00 0.00 C ATOM 392 C VAL A 25 -9.065 6.517 -3.618 1.00 0.00 C ATOM 393 O VAL A 25 -8.996 6.740 -2.404 1.00 0.00 O ATOM 394 CB VAL A 25 -7.621 4.424 -3.918 1.00 0.00 C ATOM 395 CG1 VAL A 25 -8.874 3.576 -4.103 1.00 0.00 C ATOM 396 CG2 VAL A 25 -6.472 3.807 -4.722 1.00 0.00 C ATOM 0 H VAL A 25 -5.950 6.087 -3.542 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.103 5.906 -5.389 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.355 4.433 -2.861 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -8.666 2.549 -3.804 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.679 3.977 -3.487 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.175 3.595 -5.151 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.324 2.773 -4.411 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -6.715 3.835 -5.784 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -5.558 4.374 -4.544 1.00 0.00 H new ATOM 406 N PRO A 26 -10.168 6.801 -4.341 1.00 0.00 N ATOM 407 CA PRO A 26 -11.363 7.398 -3.767 1.00 0.00 C ATOM 408 C PRO A 26 -11.964 6.411 -2.776 1.00 0.00 C ATOM 409 O PRO A 26 -12.506 5.375 -3.159 1.00 0.00 O ATOM 410 CB PRO A 26 -12.297 7.723 -4.936 1.00 0.00 C ATOM 411 CG PRO A 26 -11.881 6.713 -5.998 1.00 0.00 C ATOM 412 CD PRO A 26 -10.378 6.578 -5.767 1.00 0.00 C ATOM 0 HA PRO A 26 -11.164 8.317 -3.216 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -13.345 7.609 -4.659 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -12.169 8.749 -5.282 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -12.396 5.761 -5.874 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -12.105 7.068 -7.004 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -10.025 5.590 -6.063 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -9.825 7.306 -6.361 1.00 0.00 H new ATOM 420 N GLY A 27 -11.842 6.731 -1.496 1.00 0.00 N ATOM 421 CA GLY A 27 -12.337 5.926 -0.396 1.00 0.00 C ATOM 422 C GLY A 27 -11.250 5.636 0.626 1.00 0.00 C ATOM 423 O GLY A 27 -11.547 5.024 1.649 1.00 0.00 O ATOM 0 H GLY A 27 -11.380 7.587 -1.188 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.164 6.444 0.090 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.732 4.987 -0.782 1.00 0.00 H new ATOM 427 N VAL A 28 -9.997 6.039 0.390 1.00 0.00 N ATOM 428 CA VAL A 28 -8.921 5.781 1.331 1.00 0.00 C ATOM 429 C VAL A 28 -8.772 6.928 2.312 1.00 0.00 C ATOM 430 O VAL A 28 -8.144 7.958 2.049 1.00 0.00 O ATOM 431 CB VAL A 28 -7.622 5.446 0.601 1.00 0.00 C ATOM 432 CG1 VAL A 28 -6.510 5.186 1.619 1.00 0.00 C ATOM 433 CG2 VAL A 28 -7.825 4.172 -0.209 1.00 0.00 C ATOM 0 H VAL A 28 -9.711 6.545 -0.448 1.00 0.00 H new ATOM 0 HA VAL A 28 -9.177 4.901 1.921 1.00 0.00 H new ATOM 0 HB VAL A 28 -7.350 6.279 -0.047 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -5.585 4.947 1.094 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.361 6.076 2.230 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -6.791 4.349 2.259 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.903 3.924 -0.734 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -8.093 3.354 0.460 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -8.625 4.325 -0.933 1.00 0.00 H new ATOM 443 N GLU A 29 -9.322 6.694 3.490 1.00 0.00 N ATOM 444 CA GLU A 29 -9.312 7.610 4.601 1.00 0.00 C ATOM 445 C GLU A 29 -7.911 7.601 5.224 1.00 0.00 C ATOM 446 O GLU A 29 -7.269 8.652 5.287 1.00 0.00 O ATOM 447 CB GLU A 29 -10.431 7.195 5.568 1.00 0.00 C ATOM 448 CG GLU A 29 -11.799 7.099 4.857 1.00 0.00 C ATOM 449 CD GLU A 29 -12.234 8.417 4.209 1.00 0.00 C ATOM 450 OE1 GLU A 29 -12.314 9.438 4.934 1.00 0.00 O ATOM 451 OE2 GLU A 29 -12.511 8.468 2.985 1.00 0.00 O ATOM 0 H GLU A 29 -9.807 5.822 3.701 1.00 0.00 H new ATOM 0 HA GLU A 29 -9.513 8.639 4.303 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.186 6.232 6.015 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.494 7.917 6.382 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.751 6.324 4.092 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.555 6.789 5.578 1.00 0.00 H new ATOM 458 N LYS A 30 -7.385 6.439 5.644 1.00 0.00 N ATOM 459 CA LYS A 30 -6.062 6.314 6.257 1.00 0.00 C ATOM 460 C LYS A 30 -5.478 4.961 5.836 1.00 0.00 C ATOM 461 O LYS A 30 -6.210 4.092 5.355 1.00 0.00 O ATOM 462 CB LYS A 30 -6.231 6.529 7.778 1.00 0.00 C ATOM 463 CG LYS A 30 -4.975 6.422 8.656 1.00 0.00 C ATOM 464 CD LYS A 30 -3.833 7.421 8.406 1.00 0.00 C ATOM 465 CE LYS A 30 -4.139 8.863 8.837 1.00 0.00 C ATOM 466 NZ LYS A 30 -4.351 9.023 10.290 1.00 0.00 N ATOM 0 H LYS A 30 -7.878 5.550 5.564 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.342 7.063 5.926 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.665 7.517 7.931 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.958 5.802 8.141 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.285 6.522 9.696 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.571 5.416 8.540 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.945 7.078 8.937 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.591 7.417 7.343 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.316 9.507 8.527 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.029 9.208 8.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.485 10.030 10.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.196 8.489 10.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.522 8.662 10.804 1.00 0.00 H new ATOM 480 N VAL A 31 -4.158 4.813 5.936 1.00 0.00 N ATOM 481 CA VAL A 31 -3.377 3.633 5.576 1.00 0.00 C ATOM 482 C VAL A 31 -2.149 3.563 6.470 1.00 0.00 C ATOM 483 O VAL A 31 -1.902 4.472 7.266 1.00 0.00 O ATOM 484 CB VAL A 31 -2.886 3.750 4.110 1.00 0.00 C ATOM 485 CG1 VAL A 31 -4.024 3.655 3.111 1.00 0.00 C ATOM 486 CG2 VAL A 31 -2.128 5.052 3.836 1.00 0.00 C ATOM 0 H VAL A 31 -3.568 5.564 6.294 1.00 0.00 H new ATOM 0 HA VAL A 31 -4.001 2.747 5.693 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.208 2.906 3.982 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.628 3.743 2.099 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.527 2.694 3.222 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.736 4.460 3.293 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.810 5.075 2.794 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.781 5.902 4.035 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.253 5.107 4.484 1.00 0.00 H new ATOM 496 N GLU A 32 -1.393 2.484 6.316 1.00 0.00 N ATOM 497 CA GLU A 32 -0.147 2.229 7.011 1.00 0.00 C ATOM 498 C GLU A 32 0.680 1.331 6.096 1.00 0.00 C ATOM 499 O GLU A 32 0.110 0.496 5.393 1.00 0.00 O ATOM 500 CB GLU A 32 -0.383 1.594 8.388 1.00 0.00 C ATOM 501 CG GLU A 32 0.724 1.987 9.371 1.00 0.00 C ATOM 502 CD GLU A 32 0.635 3.462 9.783 1.00 0.00 C ATOM 503 OE1 GLU A 32 1.029 4.350 8.993 1.00 0.00 O ATOM 504 OE2 GLU A 32 0.174 3.752 10.913 1.00 0.00 O ATOM 0 H GLU A 32 -1.646 1.733 5.674 1.00 0.00 H new ATOM 0 HA GLU A 32 0.383 3.159 7.216 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.350 1.912 8.778 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -0.419 0.509 8.291 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.659 1.359 10.259 1.00 0.00 H new ATOM 0 HG3 GLU A 32 1.696 1.796 8.916 1.00 0.00 H new ATOM 511 N VAL A 33 1.998 1.510 6.060 1.00 0.00 N ATOM 512 CA VAL A 33 2.912 0.730 5.231 1.00 0.00 C ATOM 513 C VAL A 33 4.216 0.587 6.020 1.00 0.00 C ATOM 514 O VAL A 33 4.741 1.598 6.495 1.00 0.00 O ATOM 515 CB VAL A 33 3.142 1.425 3.862 1.00 0.00 C ATOM 516 CG1 VAL A 33 3.941 0.529 2.910 1.00 0.00 C ATOM 517 CG2 VAL A 33 1.856 1.853 3.133 1.00 0.00 C ATOM 0 H VAL A 33 2.471 2.219 6.620 1.00 0.00 H new ATOM 0 HA VAL A 33 2.498 -0.253 5.008 1.00 0.00 H new ATOM 0 HB VAL A 33 3.696 2.329 4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.085 1.044 1.960 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.912 0.303 3.351 1.00 0.00 H new ATOM 0 HG13 VAL A 33 3.395 -0.399 2.740 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.115 2.329 2.187 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.238 0.976 2.941 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.303 2.557 3.754 1.00 0.00 H new ATOM 527 N SER A 34 4.693 -0.644 6.216 1.00 0.00 N ATOM 528 CA SER A 34 5.936 -0.903 6.930 1.00 0.00 C ATOM 529 C SER A 34 7.117 -0.764 5.960 1.00 0.00 C ATOM 530 O SER A 34 6.927 -0.570 4.758 1.00 0.00 O ATOM 531 CB SER A 34 5.885 -2.318 7.517 1.00 0.00 C ATOM 532 OG SER A 34 6.960 -2.563 8.407 1.00 0.00 O ATOM 0 H SER A 34 4.225 -1.487 5.882 1.00 0.00 H new ATOM 0 HA SER A 34 6.064 -0.185 7.740 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.940 -2.459 8.042 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.911 -3.047 6.707 1.00 0.00 H new ATOM 0 HG SER A 34 6.619 -2.619 9.324 1.00 0.00 H new ATOM 538 N LEU A 35 8.338 -0.899 6.478 1.00 0.00 N ATOM 539 CA LEU A 35 9.593 -0.846 5.729 1.00 0.00 C ATOM 540 C LEU A 35 10.324 -2.187 5.841 1.00 0.00 C ATOM 541 O LEU A 35 11.231 -2.460 5.060 1.00 0.00 O ATOM 542 CB LEU A 35 10.482 0.291 6.262 1.00 0.00 C ATOM 543 CG LEU A 35 11.853 0.433 5.560 1.00 0.00 C ATOM 544 CD1 LEU A 35 11.785 0.528 4.027 1.00 0.00 C ATOM 545 CD2 LEU A 35 12.553 1.687 6.093 1.00 0.00 C ATOM 0 H LEU A 35 8.485 -1.055 7.475 1.00 0.00 H new ATOM 0 HA LEU A 35 9.371 -0.651 4.680 1.00 0.00 H new ATOM 0 HB2 LEU A 35 9.941 1.232 6.163 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.651 0.131 7.327 1.00 0.00 H new ATOM 0 HG LEU A 35 12.402 -0.481 5.786 1.00 0.00 H new ATOM 0 HD11 LEU A 35 12.793 0.625 3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 35 11.319 -0.373 3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 35 11.195 1.399 3.742 1.00 0.00 H new ATOM 0 HD21 LEU A 35 13.521 1.798 5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 35 11.939 2.563 5.884 1.00 0.00 H new ATOM 0 HD23 LEU A 35 12.697 1.593 7.169 1.00 0.00 H new ATOM 557 N GLU A 36 9.911 -3.046 6.772 1.00 0.00 N ATOM 558 CA GLU A 36 10.525 -4.344 7.017 1.00 0.00 C ATOM 559 C GLU A 36 9.523 -5.493 6.958 1.00 0.00 C ATOM 560 O GLU A 36 9.838 -6.534 6.378 1.00 0.00 O ATOM 561 CB GLU A 36 11.269 -4.299 8.359 1.00 0.00 C ATOM 562 CG GLU A 36 10.452 -3.756 9.542 1.00 0.00 C ATOM 563 CD GLU A 36 11.252 -3.839 10.838 1.00 0.00 C ATOM 564 OE1 GLU A 36 11.254 -4.913 11.481 1.00 0.00 O ATOM 565 OE2 GLU A 36 11.865 -2.811 11.221 1.00 0.00 O ATOM 0 H GLU A 36 9.122 -2.852 7.389 1.00 0.00 H new ATOM 0 HA GLU A 36 11.237 -4.545 6.216 1.00 0.00 H new ATOM 0 HB2 GLU A 36 11.606 -5.306 8.603 1.00 0.00 H new ATOM 0 HB3 GLU A 36 12.161 -3.684 8.241 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.169 -2.721 9.350 1.00 0.00 H new ATOM 0 HG3 GLU A 36 9.528 -4.325 9.643 1.00 0.00 H new ATOM 572 N LYS A 37 8.310 -5.295 7.479 1.00 0.00 N ATOM 573 CA LYS A 37 7.263 -6.322 7.504 1.00 0.00 C ATOM 574 C LYS A 37 6.729 -6.691 6.124 1.00 0.00 C ATOM 575 O LYS A 37 6.121 -7.753 6.002 1.00 0.00 O ATOM 576 CB LYS A 37 6.063 -5.871 8.362 1.00 0.00 C ATOM 577 CG LYS A 37 6.435 -5.648 9.831 1.00 0.00 C ATOM 578 CD LYS A 37 5.410 -4.866 10.661 1.00 0.00 C ATOM 579 CE LYS A 37 4.142 -5.629 11.059 1.00 0.00 C ATOM 580 NZ LYS A 37 3.148 -5.743 9.975 1.00 0.00 N ATOM 0 H LYS A 37 8.023 -4.411 7.899 1.00 0.00 H new ATOM 0 HA LYS A 37 7.747 -7.200 7.932 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.655 -4.948 7.951 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.276 -6.622 8.301 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.590 -6.620 10.300 1.00 0.00 H new ATOM 0 HG3 LYS A 37 7.387 -5.119 9.870 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.900 -4.516 11.570 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.115 -3.981 10.097 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.421 -6.629 11.390 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.681 -5.129 11.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.192 -5.783 10.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.222 -4.917 9.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.328 -6.610 9.429 1.00 0.00 H new ATOM 594 N GLY A 38 6.943 -5.876 5.087 1.00 0.00 N ATOM 595 CA GLY A 38 6.412 -6.164 3.758 1.00 0.00 C ATOM 596 C GLY A 38 4.895 -6.242 3.877 1.00 0.00 C ATOM 597 O GLY A 38 4.280 -7.161 3.333 1.00 0.00 O ATOM 0 H GLY A 38 7.481 -5.012 5.146 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.702 -5.385 3.053 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.816 -7.103 3.379 1.00 0.00 H new ATOM 601 N GLU A 39 4.303 -5.317 4.643 1.00 0.00 N ATOM 602 CA GLU A 39 2.878 -5.275 4.891 1.00 0.00 C ATOM 603 C GLU A 39 2.365 -3.840 4.918 1.00 0.00 C ATOM 604 O GLU A 39 2.900 -2.977 5.624 1.00 0.00 O ATOM 605 CB GLU A 39 2.561 -5.948 6.245 1.00 0.00 C ATOM 606 CG GLU A 39 2.435 -7.479 6.180 1.00 0.00 C ATOM 607 CD GLU A 39 2.001 -8.055 7.532 1.00 0.00 C ATOM 608 OE1 GLU A 39 2.785 -7.962 8.505 1.00 0.00 O ATOM 609 OE2 GLU A 39 0.865 -8.565 7.674 1.00 0.00 O ATOM 0 H GLU A 39 4.819 -4.571 5.110 1.00 0.00 H new ATOM 0 HA GLU A 39 2.382 -5.809 4.081 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.345 -5.690 6.957 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.630 -5.535 6.633 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.710 -7.755 5.414 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.390 -7.913 5.886 1.00 0.00 H new ATOM 616 N ALA A 40 1.309 -3.614 4.140 1.00 0.00 N ATOM 617 CA ALA A 40 0.578 -2.369 3.987 1.00 0.00 C ATOM 618 C ALA A 40 -0.865 -2.671 4.385 1.00 0.00 C ATOM 619 O ALA A 40 -1.352 -3.778 4.150 1.00 0.00 O ATOM 620 CB ALA A 40 0.646 -1.880 2.538 1.00 0.00 C ATOM 0 H ALA A 40 0.917 -4.355 3.559 1.00 0.00 H new ATOM 0 HA ALA A 40 1.003 -1.581 4.609 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.092 -0.946 2.443 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.686 -1.715 2.258 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.208 -2.630 1.880 1.00 0.00 H new ATOM 626 N LEU A 41 -1.562 -1.729 5.007 1.00 0.00 N ATOM 627 CA LEU A 41 -2.945 -1.896 5.436 1.00 0.00 C ATOM 628 C LEU A 41 -3.717 -0.632 5.089 1.00 0.00 C ATOM 629 O LEU A 41 -3.123 0.448 4.975 1.00 0.00 O ATOM 630 CB LEU A 41 -3.046 -2.222 6.937 1.00 0.00 C ATOM 631 CG LEU A 41 -2.482 -3.605 7.334 1.00 0.00 C ATOM 632 CD1 LEU A 41 -1.018 -3.526 7.793 1.00 0.00 C ATOM 633 CD2 LEU A 41 -3.303 -4.219 8.472 1.00 0.00 C ATOM 0 H LEU A 41 -1.176 -0.812 5.231 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.380 -2.746 4.911 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.516 -1.453 7.499 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.093 -2.171 7.237 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.541 -4.226 6.440 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.667 -4.522 8.061 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -0.404 -3.130 6.984 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.943 -2.869 8.660 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.889 -5.192 8.736 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.268 -3.562 9.341 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.337 -4.340 8.150 1.00 0.00 H new ATOM 645 N VAL A 42 -5.035 -0.761 4.946 1.00 0.00 N ATOM 646 CA VAL A 42 -5.938 0.326 4.597 1.00 0.00 C ATOM 647 C VAL A 42 -7.071 0.357 5.617 1.00 0.00 C ATOM 648 O VAL A 42 -7.573 -0.691 6.034 1.00 0.00 O ATOM 649 CB VAL A 42 -6.419 0.137 3.143 1.00 0.00 C ATOM 650 CG1 VAL A 42 -7.180 1.358 2.602 1.00 0.00 C ATOM 651 CG2 VAL A 42 -5.232 -0.157 2.205 1.00 0.00 C ATOM 0 H VAL A 42 -5.515 -1.652 5.074 1.00 0.00 H new ATOM 0 HA VAL A 42 -5.442 1.296 4.635 1.00 0.00 H new ATOM 0 HB VAL A 42 -7.104 -0.711 3.164 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -7.493 1.166 1.576 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -8.058 1.543 3.221 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -6.529 2.232 2.625 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -5.597 -0.286 1.186 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.529 0.675 2.236 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.729 -1.068 2.529 1.00 0.00 H new ATOM 661 N GLU A 43 -7.492 1.571 5.969 1.00 0.00 N ATOM 662 CA GLU A 43 -8.531 1.873 6.936 1.00 0.00 C ATOM 663 C GLU A 43 -9.610 2.762 6.294 1.00 0.00 C ATOM 664 O GLU A 43 -10.027 3.758 6.886 1.00 0.00 O ATOM 665 CB GLU A 43 -7.831 2.544 8.137 1.00 0.00 C ATOM 666 CG GLU A 43 -8.487 2.140 9.457 1.00 0.00 C ATOM 667 CD GLU A 43 -7.949 2.972 10.616 1.00 0.00 C ATOM 668 OE1 GLU A 43 -6.877 2.640 11.185 1.00 0.00 O ATOM 669 OE2 GLU A 43 -8.643 3.928 11.031 1.00 0.00 O ATOM 0 H GLU A 43 -7.090 2.414 5.560 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.052 0.978 7.276 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.778 2.263 8.151 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.871 3.628 8.025 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.567 2.268 9.384 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.304 1.083 9.649 1.00 0.00 H new ATOM 676 N GLY A 44 -10.000 2.457 5.053 1.00 0.00 N ATOM 677 CA GLY A 44 -11.003 3.183 4.277 1.00 0.00 C ATOM 678 C GLY A 44 -12.074 2.263 3.683 1.00 0.00 C ATOM 679 O GLY A 44 -12.133 1.079 4.012 1.00 0.00 O ATOM 0 H GLY A 44 -9.608 1.665 4.543 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.482 3.926 4.915 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.509 3.726 3.471 1.00 0.00 H new ATOM 683 N THR A 45 -12.874 2.784 2.754 1.00 0.00 N ATOM 684 CA THR A 45 -13.969 2.101 2.069 1.00 0.00 C ATOM 685 C THR A 45 -13.595 1.715 0.626 1.00 0.00 C ATOM 686 O THR A 45 -14.395 1.156 -0.125 1.00 0.00 O ATOM 687 CB THR A 45 -15.221 3.000 2.203 1.00 0.00 C ATOM 688 OG1 THR A 45 -16.388 2.349 1.753 1.00 0.00 O ATOM 689 CG2 THR A 45 -15.115 4.348 1.483 1.00 0.00 C ATOM 0 H THR A 45 -12.769 3.749 2.442 1.00 0.00 H new ATOM 0 HA THR A 45 -14.190 1.138 2.530 1.00 0.00 H new ATOM 0 HB THR A 45 -15.283 3.199 3.273 1.00 0.00 H new ATOM 0 HG1 THR A 45 -16.182 1.827 0.950 1.00 0.00 H new ATOM 0 HG21 THR A 45 -16.036 4.912 1.630 1.00 0.00 H new ATOM 0 HG22 THR A 45 -14.275 4.912 1.889 1.00 0.00 H new ATOM 0 HG23 THR A 45 -14.958 4.180 0.417 1.00 0.00 H new ATOM 697 N ALA A 46 -12.349 1.978 0.228 1.00 0.00 N ATOM 698 CA ALA A 46 -11.842 1.684 -1.105 1.00 0.00 C ATOM 699 C ALA A 46 -11.904 0.190 -1.470 1.00 0.00 C ATOM 700 O ALA A 46 -12.106 -0.665 -0.601 1.00 0.00 O ATOM 701 CB ALA A 46 -10.407 2.186 -1.190 1.00 0.00 C ATOM 0 H ALA A 46 -11.654 2.409 0.838 1.00 0.00 H new ATOM 0 HA ALA A 46 -12.483 2.192 -1.825 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -10.006 1.976 -2.182 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -10.386 3.261 -1.010 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.800 1.681 -0.439 1.00 0.00 H new ATOM 707 N ASP A 47 -11.673 -0.143 -2.741 1.00 0.00 N ATOM 708 CA ASP A 47 -11.689 -1.520 -3.239 1.00 0.00 C ATOM 709 C ASP A 47 -10.282 -2.114 -3.239 1.00 0.00 C ATOM 710 O ASP A 47 -9.312 -1.404 -3.527 1.00 0.00 O ATOM 711 CB ASP A 47 -12.262 -1.603 -4.663 1.00 0.00 C ATOM 712 CG ASP A 47 -13.631 -2.278 -4.700 1.00 0.00 C ATOM 713 OD1 ASP A 47 -14.437 -2.076 -3.762 1.00 0.00 O ATOM 714 OD2 ASP A 47 -13.883 -2.996 -5.691 1.00 0.00 O ATOM 0 H ASP A 47 -11.467 0.546 -3.464 1.00 0.00 H new ATOM 0 HA ASP A 47 -12.330 -2.090 -2.567 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -12.344 -0.598 -5.078 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -11.570 -2.155 -5.299 1.00 0.00 H new ATOM 719 N PRO A 48 -10.145 -3.437 -3.035 1.00 0.00 N ATOM 720 CA PRO A 48 -8.844 -4.094 -3.007 1.00 0.00 C ATOM 721 C PRO A 48 -8.033 -3.912 -4.292 1.00 0.00 C ATOM 722 O PRO A 48 -6.804 -3.818 -4.244 1.00 0.00 O ATOM 723 CB PRO A 48 -9.120 -5.573 -2.713 1.00 0.00 C ATOM 724 CG PRO A 48 -10.622 -5.772 -2.905 1.00 0.00 C ATOM 725 CD PRO A 48 -11.205 -4.379 -2.700 1.00 0.00 C ATOM 0 HA PRO A 48 -8.219 -3.639 -2.239 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -8.553 -6.216 -3.386 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -8.820 -5.831 -1.697 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -10.850 -6.158 -3.898 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -11.026 -6.484 -2.185 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -12.077 -4.225 -3.336 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -11.534 -4.243 -1.670 1.00 0.00 H new ATOM 733 N LYS A 49 -8.716 -3.865 -5.435 1.00 0.00 N ATOM 734 CA LYS A 49 -8.105 -3.709 -6.746 1.00 0.00 C ATOM 735 C LYS A 49 -7.526 -2.321 -6.925 1.00 0.00 C ATOM 736 O LYS A 49 -6.353 -2.167 -7.250 1.00 0.00 O ATOM 737 CB LYS A 49 -9.121 -3.926 -7.871 1.00 0.00 C ATOM 738 CG LYS A 49 -9.841 -5.265 -7.853 1.00 0.00 C ATOM 739 CD LYS A 49 -11.050 -5.269 -6.915 1.00 0.00 C ATOM 740 CE LYS A 49 -11.976 -6.454 -7.203 1.00 0.00 C ATOM 741 NZ LYS A 49 -11.251 -7.739 -7.288 1.00 0.00 N ATOM 0 H LYS A 49 -9.733 -3.936 -5.472 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.317 -4.460 -6.800 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -9.866 -3.132 -7.822 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.607 -3.822 -8.826 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.168 -5.511 -8.863 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -9.144 -6.044 -7.545 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -10.710 -5.314 -5.880 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -11.603 -4.337 -7.028 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -12.730 -6.519 -6.419 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -12.504 -6.277 -8.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -11.934 -8.523 -7.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -10.686 -7.762 -8.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -10.622 -7.838 -6.466 1.00 0.00 H new ATOM 755 N ALA A 50 -8.344 -1.298 -6.679 1.00 0.00 N ATOM 756 CA ALA A 50 -7.901 0.066 -6.853 1.00 0.00 C ATOM 757 C ALA A 50 -6.652 0.377 -6.021 1.00 0.00 C ATOM 758 O ALA A 50 -5.802 1.156 -6.456 1.00 0.00 O ATOM 759 CB ALA A 50 -9.052 1.026 -6.548 1.00 0.00 C ATOM 0 H ALA A 50 -9.308 -1.396 -6.361 1.00 0.00 H new ATOM 0 HA ALA A 50 -7.606 0.203 -7.893 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -8.714 2.054 -6.680 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -9.881 0.827 -7.227 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -9.382 0.883 -5.519 1.00 0.00 H new ATOM 765 N LEU A 51 -6.549 -0.235 -4.840 1.00 0.00 N ATOM 766 CA LEU A 51 -5.446 -0.077 -3.902 1.00 0.00 C ATOM 767 C LEU A 51 -4.162 -0.674 -4.454 1.00 0.00 C ATOM 768 O LEU A 51 -3.175 0.045 -4.593 1.00 0.00 O ATOM 769 CB LEU A 51 -5.776 -0.776 -2.582 1.00 0.00 C ATOM 770 CG LEU A 51 -6.849 -0.082 -1.741 1.00 0.00 C ATOM 771 CD1 LEU A 51 -7.294 -1.077 -0.669 1.00 0.00 C ATOM 772 CD2 LEU A 51 -6.323 1.212 -1.123 1.00 0.00 C ATOM 0 H LEU A 51 -7.263 -0.880 -4.501 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.303 0.992 -3.741 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.104 -1.793 -2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.864 -0.854 -1.990 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.695 0.207 -2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -8.062 -0.620 -0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -7.698 -1.970 -1.146 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.440 -1.352 -0.050 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.111 1.679 -0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.471 0.988 -0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -6.011 1.893 -1.915 1.00 0.00 H new ATOM 784 N VAL A 52 -4.152 -1.983 -4.733 1.00 0.00 N ATOM 785 CA VAL A 52 -2.983 -2.669 -5.254 1.00 0.00 C ATOM 786 C VAL A 52 -2.514 -1.972 -6.534 1.00 0.00 C ATOM 787 O VAL A 52 -1.337 -1.623 -6.636 1.00 0.00 O ATOM 788 CB VAL A 52 -3.285 -4.180 -5.389 1.00 0.00 C ATOM 789 CG1 VAL A 52 -4.267 -4.569 -6.490 1.00 0.00 C ATOM 790 CG2 VAL A 52 -2.009 -4.989 -5.562 1.00 0.00 C ATOM 0 H VAL A 52 -4.961 -2.590 -4.600 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.139 -2.609 -4.567 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.777 -4.419 -4.446 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.402 -5.651 -6.491 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -5.226 -4.083 -6.310 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.875 -4.251 -7.456 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.258 -6.046 -5.654 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.488 -4.659 -6.461 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.365 -4.842 -4.695 1.00 0.00 H new ATOM 800 N GLN A 53 -3.445 -1.635 -7.433 1.00 0.00 N ATOM 801 CA GLN A 53 -3.144 -0.982 -8.692 1.00 0.00 C ATOM 802 C GLN A 53 -2.408 0.339 -8.472 1.00 0.00 C ATOM 803 O GLN A 53 -1.506 0.670 -9.238 1.00 0.00 O ATOM 804 CB GLN A 53 -4.457 -0.755 -9.456 1.00 0.00 C ATOM 805 CG GLN A 53 -4.247 -0.440 -10.943 1.00 0.00 C ATOM 806 CD GLN A 53 -3.861 -1.672 -11.759 1.00 0.00 C ATOM 807 OE1 GLN A 53 -4.722 -2.326 -12.342 1.00 0.00 O ATOM 808 NE2 GLN A 53 -2.583 -1.987 -11.873 1.00 0.00 N ATOM 0 H GLN A 53 -4.440 -1.815 -7.296 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.483 -1.621 -9.278 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.081 -1.644 -9.365 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.002 0.066 -8.991 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -5.162 -0.011 -11.352 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.468 0.316 -11.043 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.877 -1.437 -11.384 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.303 -2.780 -12.450 1.00 0.00 H new ATOM 817 N ALA A 54 -2.793 1.120 -7.459 1.00 0.00 N ATOM 818 CA ALA A 54 -2.149 2.394 -7.173 1.00 0.00 C ATOM 819 C ALA A 54 -0.692 2.220 -6.729 1.00 0.00 C ATOM 820 O ALA A 54 0.102 3.138 -6.931 1.00 0.00 O ATOM 821 CB ALA A 54 -2.951 3.161 -6.120 1.00 0.00 C ATOM 0 H ALA A 54 -3.554 0.885 -6.822 1.00 0.00 H new ATOM 0 HA ALA A 54 -2.130 2.971 -8.098 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -2.462 4.113 -5.912 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -3.959 3.345 -6.493 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -3.005 2.573 -5.204 1.00 0.00 H new ATOM 827 N VAL A 55 -0.333 1.092 -6.114 1.00 0.00 N ATOM 828 CA VAL A 55 1.026 0.828 -5.649 1.00 0.00 C ATOM 829 C VAL A 55 1.865 0.348 -6.823 1.00 0.00 C ATOM 830 O VAL A 55 3.038 0.709 -6.938 1.00 0.00 O ATOM 831 CB VAL A 55 0.976 -0.169 -4.480 1.00 0.00 C ATOM 832 CG1 VAL A 55 2.371 -0.607 -4.015 1.00 0.00 C ATOM 833 CG2 VAL A 55 0.226 0.518 -3.332 1.00 0.00 C ATOM 0 H VAL A 55 -0.984 0.330 -5.924 1.00 0.00 H new ATOM 0 HA VAL A 55 1.501 1.732 -5.268 1.00 0.00 H new ATOM 0 HB VAL A 55 0.469 -1.077 -4.806 1.00 0.00 H new ATOM 0 HG11 VAL A 55 2.275 -1.310 -3.188 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.896 -1.087 -4.841 1.00 0.00 H new ATOM 0 HG13 VAL A 55 2.935 0.265 -3.685 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.168 -0.158 -2.479 1.00 0.00 H new ATOM 0 HG22 VAL A 55 0.757 1.424 -3.041 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -0.781 0.777 -3.659 1.00 0.00 H new ATOM 843 N GLU A 56 1.268 -0.442 -7.712 1.00 0.00 N ATOM 844 CA GLU A 56 1.968 -0.925 -8.887 1.00 0.00 C ATOM 845 C GLU A 56 2.322 0.295 -9.754 1.00 0.00 C ATOM 846 O GLU A 56 3.396 0.342 -10.355 1.00 0.00 O ATOM 847 CB GLU A 56 1.097 -1.958 -9.605 1.00 0.00 C ATOM 848 CG GLU A 56 0.877 -3.215 -8.755 1.00 0.00 C ATOM 849 CD GLU A 56 -0.046 -4.176 -9.498 1.00 0.00 C ATOM 850 OE1 GLU A 56 0.468 -4.903 -10.379 1.00 0.00 O ATOM 851 OE2 GLU A 56 -1.268 -4.163 -9.226 1.00 0.00 O ATOM 0 H GLU A 56 0.301 -0.758 -7.636 1.00 0.00 H new ATOM 0 HA GLU A 56 2.898 -1.435 -8.635 1.00 0.00 H new ATOM 0 HB2 GLU A 56 0.133 -1.512 -9.849 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.567 -2.236 -10.548 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.832 -3.698 -8.547 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.441 -2.945 -7.793 1.00 0.00 H new ATOM 858 N GLU A 57 1.468 1.324 -9.752 1.00 0.00 N ATOM 859 CA GLU A 57 1.656 2.565 -10.494 1.00 0.00 C ATOM 860 C GLU A 57 2.805 3.411 -9.913 1.00 0.00 C ATOM 861 O GLU A 57 3.209 4.384 -10.551 1.00 0.00 O ATOM 862 CB GLU A 57 0.329 3.339 -10.548 1.00 0.00 C ATOM 863 CG GLU A 57 -0.685 2.740 -11.532 1.00 0.00 C ATOM 864 CD GLU A 57 -0.419 3.150 -12.975 1.00 0.00 C ATOM 865 OE1 GLU A 57 0.640 2.788 -13.532 1.00 0.00 O ATOM 866 OE2 GLU A 57 -1.270 3.831 -13.594 1.00 0.00 O ATOM 0 H GLU A 57 0.601 1.311 -9.215 1.00 0.00 H new ATOM 0 HA GLU A 57 1.952 2.323 -11.515 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -0.112 3.360 -9.551 1.00 0.00 H new ATOM 0 HB3 GLU A 57 0.531 4.373 -10.829 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.659 1.653 -11.457 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.689 3.055 -11.249 1.00 0.00 H new ATOM 873 N GLU A 58 3.327 3.111 -8.719 1.00 0.00 N ATOM 874 CA GLU A 58 4.458 3.839 -8.131 1.00 0.00 C ATOM 875 C GLU A 58 5.768 3.159 -8.558 1.00 0.00 C ATOM 876 O GLU A 58 6.845 3.716 -8.332 1.00 0.00 O ATOM 877 CB GLU A 58 4.422 3.806 -6.594 1.00 0.00 C ATOM 878 CG GLU A 58 3.358 4.675 -5.942 1.00 0.00 C ATOM 879 CD GLU A 58 3.396 6.146 -6.368 1.00 0.00 C ATOM 880 OE1 GLU A 58 4.130 6.961 -5.761 1.00 0.00 O ATOM 881 OE2 GLU A 58 2.616 6.477 -7.289 1.00 0.00 O ATOM 0 H GLU A 58 2.977 2.355 -8.131 1.00 0.00 H new ATOM 0 HA GLU A 58 4.395 4.871 -8.476 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.270 2.775 -6.274 1.00 0.00 H new ATOM 0 HB3 GLU A 58 5.398 4.115 -6.219 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.376 4.266 -6.179 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.474 4.619 -4.860 1.00 0.00 H new ATOM 888 N GLY A 59 5.700 1.974 -9.176 1.00 0.00 N ATOM 889 CA GLY A 59 6.861 1.221 -9.618 1.00 0.00 C ATOM 890 C GLY A 59 7.219 0.104 -8.636 1.00 0.00 C ATOM 891 O GLY A 59 8.373 -0.313 -8.612 1.00 0.00 O ATOM 0 H GLY A 59 4.816 1.510 -9.383 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.664 0.792 -10.601 1.00 0.00 H new ATOM 0 HA3 GLY A 59 7.711 1.894 -9.729 1.00 0.00 H new ATOM 895 N TYR A 60 6.291 -0.351 -7.784 1.00 0.00 N ATOM 896 CA TYR A 60 6.517 -1.438 -6.822 1.00 0.00 C ATOM 897 C TYR A 60 5.622 -2.620 -7.199 1.00 0.00 C ATOM 898 O TYR A 60 4.907 -2.560 -8.200 1.00 0.00 O ATOM 899 CB TYR A 60 6.280 -0.965 -5.378 1.00 0.00 C ATOM 900 CG TYR A 60 7.239 0.129 -4.970 1.00 0.00 C ATOM 901 CD1 TYR A 60 8.571 -0.176 -4.638 1.00 0.00 C ATOM 902 CD2 TYR A 60 6.822 1.466 -5.039 1.00 0.00 C ATOM 903 CE1 TYR A 60 9.495 0.860 -4.420 1.00 0.00 C ATOM 904 CE2 TYR A 60 7.734 2.509 -4.842 1.00 0.00 C ATOM 905 CZ TYR A 60 9.083 2.206 -4.554 1.00 0.00 C ATOM 906 OH TYR A 60 10.003 3.201 -4.451 1.00 0.00 O ATOM 0 H TYR A 60 5.347 0.032 -7.743 1.00 0.00 H new ATOM 0 HA TYR A 60 7.558 -1.758 -6.866 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.256 -0.604 -5.279 1.00 0.00 H new ATOM 0 HB3 TYR A 60 6.386 -1.811 -4.699 1.00 0.00 H new ATOM 0 HD1 TYR A 60 8.884 -1.206 -4.551 1.00 0.00 H new ATOM 0 HD2 TYR A 60 5.787 1.693 -5.246 1.00 0.00 H new ATOM 0 HE1 TYR A 60 10.515 0.629 -4.151 1.00 0.00 H new ATOM 0 HE2 TYR A 60 7.409 3.537 -4.910 1.00 0.00 H new ATOM 0 HH TYR A 60 10.672 2.959 -3.777 1.00 0.00 H new ATOM 916 N LYS A 61 5.670 -3.710 -6.435 1.00 0.00 N ATOM 917 CA LYS A 61 4.865 -4.902 -6.673 1.00 0.00 C ATOM 918 C LYS A 61 3.984 -5.093 -5.450 1.00 0.00 C ATOM 919 O LYS A 61 4.522 -5.078 -4.337 1.00 0.00 O ATOM 920 CB LYS A 61 5.813 -6.089 -6.906 1.00 0.00 C ATOM 921 CG LYS A 61 5.040 -7.395 -7.108 1.00 0.00 C ATOM 922 CD LYS A 61 5.917 -8.571 -7.544 1.00 0.00 C ATOM 923 CE LYS A 61 6.875 -9.085 -6.462 1.00 0.00 C ATOM 924 NZ LYS A 61 8.197 -8.423 -6.489 1.00 0.00 N ATOM 0 H LYS A 61 6.280 -3.789 -5.621 1.00 0.00 H new ATOM 0 HA LYS A 61 4.229 -4.815 -7.554 1.00 0.00 H new ATOM 0 HB2 LYS A 61 6.434 -5.894 -7.780 1.00 0.00 H new ATOM 0 HB3 LYS A 61 6.485 -6.191 -6.054 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.536 -7.655 -6.177 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.264 -7.235 -7.857 1.00 0.00 H new ATOM 0 HD2 LYS A 61 5.272 -9.391 -7.860 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.500 -8.270 -8.414 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.421 -8.934 -5.483 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.012 -10.159 -6.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 8.570 -8.353 -5.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 8.853 -8.981 -7.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 8.100 -7.469 -6.892 1.00 0.00 H new ATOM 938 N ALA A 62 2.668 -5.239 -5.623 1.00 0.00 N ATOM 939 CA ALA A 62 1.762 -5.443 -4.498 1.00 0.00 C ATOM 940 C ALA A 62 0.749 -6.557 -4.791 1.00 0.00 C ATOM 941 O ALA A 62 0.463 -6.847 -5.951 1.00 0.00 O ATOM 942 CB ALA A 62 1.075 -4.115 -4.143 1.00 0.00 C ATOM 0 H ALA A 62 2.209 -5.219 -6.534 1.00 0.00 H new ATOM 0 HA ALA A 62 2.338 -5.772 -3.633 1.00 0.00 H new ATOM 0 HB1 ALA A 62 0.398 -4.269 -3.302 1.00 0.00 H new ATOM 0 HB2 ALA A 62 1.829 -3.376 -3.871 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.509 -3.757 -5.003 1.00 0.00 H new ATOM 948 N GLU A 63 0.176 -7.156 -3.742 1.00 0.00 N ATOM 949 CA GLU A 63 -0.825 -8.222 -3.813 1.00 0.00 C ATOM 950 C GLU A 63 -1.657 -8.198 -2.525 1.00 0.00 C ATOM 951 O GLU A 63 -1.092 -8.023 -1.445 1.00 0.00 O ATOM 952 CB GLU A 63 -0.155 -9.590 -4.038 1.00 0.00 C ATOM 953 CG GLU A 63 -1.188 -10.718 -3.893 1.00 0.00 C ATOM 954 CD GLU A 63 -0.774 -12.035 -4.546 1.00 0.00 C ATOM 955 OE1 GLU A 63 0.336 -12.537 -4.267 1.00 0.00 O ATOM 956 OE2 GLU A 63 -1.612 -12.647 -5.252 1.00 0.00 O ATOM 0 H GLU A 63 0.407 -6.900 -2.782 1.00 0.00 H new ATOM 0 HA GLU A 63 -1.486 -8.056 -4.664 1.00 0.00 H new ATOM 0 HB2 GLU A 63 0.294 -9.624 -5.031 1.00 0.00 H new ATOM 0 HB3 GLU A 63 0.651 -9.731 -3.318 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.371 -10.893 -2.833 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -2.131 -10.390 -4.330 1.00 0.00 H new ATOM 963 N VAL A 64 -2.988 -8.307 -2.613 1.00 0.00 N ATOM 964 CA VAL A 64 -3.851 -8.285 -1.432 1.00 0.00 C ATOM 965 C VAL A 64 -3.824 -9.647 -0.710 1.00 0.00 C ATOM 966 O VAL A 64 -3.677 -10.702 -1.329 1.00 0.00 O ATOM 967 CB VAL A 64 -5.246 -7.741 -1.813 1.00 0.00 C ATOM 968 CG1 VAL A 64 -6.092 -8.656 -2.698 1.00 0.00 C ATOM 969 CG2 VAL A 64 -6.068 -7.328 -0.589 1.00 0.00 C ATOM 0 H VAL A 64 -3.490 -8.412 -3.495 1.00 0.00 H new ATOM 0 HA VAL A 64 -3.474 -7.587 -0.684 1.00 0.00 H new ATOM 0 HB VAL A 64 -5.005 -6.864 -2.414 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -7.050 -8.178 -2.905 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -5.568 -8.841 -3.636 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -6.262 -9.603 -2.185 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -7.039 -6.953 -0.912 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -6.211 -8.191 0.062 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -5.540 -6.546 -0.043 1.00 0.00 H new ATOM 979 N LEU A 65 -3.968 -9.621 0.618 1.00 0.00 N ATOM 980 CA LEU A 65 -3.978 -10.763 1.543 1.00 0.00 C ATOM 981 C LEU A 65 -5.271 -10.785 2.379 1.00 0.00 C ATOM 982 O LEU A 65 -5.293 -11.308 3.496 1.00 0.00 O ATOM 983 CB LEU A 65 -2.761 -10.701 2.489 1.00 0.00 C ATOM 984 CG LEU A 65 -1.356 -10.702 1.874 1.00 0.00 C ATOM 985 CD1 LEU A 65 -0.337 -10.627 3.024 1.00 0.00 C ATOM 986 CD2 LEU A 65 -1.094 -11.948 1.025 1.00 0.00 C ATOM 0 H LEU A 65 -4.090 -8.738 1.113 1.00 0.00 H new ATOM 0 HA LEU A 65 -3.928 -11.673 0.946 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -2.857 -9.800 3.095 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -2.826 -11.550 3.169 1.00 0.00 H new ATOM 0 HG LEU A 65 -1.263 -9.844 1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 65 0.673 -10.626 2.615 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.499 -9.712 3.594 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -0.463 -11.489 3.679 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -0.086 -11.901 0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.191 -12.838 1.646 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.818 -11.993 0.211 1.00 0.00 H new ATOM 998 N ALA A 66 -6.319 -10.105 1.910 1.00 0.00 N ATOM 999 CA ALA A 66 -7.608 -10.015 2.575 1.00 0.00 C ATOM 1000 C ALA A 66 -8.469 -11.172 2.103 1.00 0.00 C ATOM 1001 O ALA A 66 -8.749 -12.077 2.910 1.00 0.00 O ATOM 1002 CB ALA A 66 -8.244 -8.655 2.284 1.00 0.00 C ATOM 0 H ALA A 66 -6.287 -9.589 1.031 1.00 0.00 H new ATOM 0 HA ALA A 66 -7.499 -10.088 3.657 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -9.210 -8.591 2.784 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -7.592 -7.862 2.651 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -8.384 -8.541 1.209 1.00 0.00 H new