USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 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 5 GLN : amide:sc= 0.602 K(o=1.3,f=-0.092) USER MOD Set 1.2: A 19 TYR OH : rot -3:sc= 0.674 USER MOD Single : A 1 GLY N :NH3+ -164:sc= 0.155 (180deg=-0.193) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0121 X(o=-0.012,f=-0.31) USER MOD Single : A 18 ASN : amide:sc= -0.128 K(o=-0.13,f=-2.2!) USER MOD Single : A 21 ASN : amide:sc= -0.0337 X(o=-0.034,f=-0.42) USER MOD Single : B 33 ASN : amide:sc= 0.274 K(o=0.27,f=-2.3!) USER MOD Single : B 34 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : B 35 HIS : no HE2:sc= 0.437 K(o=0.44,f=-2.1!) USER MOD Single : B 39 SER OG : rot 180:sc= 0 USER MOD Single : B 40 HIS : no HD1:sc= -0.103 X(o=-0.1,f=-0.022) USER MOD Single : B 46 TYR OH : rot 180:sc= 0 USER MOD Single : B 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.072 1.461 -2.616 1.00 25.00 N ATOM 2 CA GLY A 1 3.280 1.290 -1.761 1.00 25.00 C ATOM 3 C GLY A 1 3.992 -0.056 -1.805 1.00 25.00 C ATOM 4 O GLY A 1 3.565 -1.018 -2.393 1.00 25.00 O ATOM 0 H1 GLY A 1 1.849 2.473 -2.704 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.255 1.064 -3.560 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.267 0.966 -2.183 1.00 25.00 H new ATOM 0 HA2 GLY A 1 4.000 2.060 -2.039 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.990 1.483 -0.728 1.00 25.00 H new ATOM 9 N ILE A 2 5.111 -0.107 -1.070 1.00 25.00 N ATOM 10 CA ILE A 2 5.987 -1.288 -1.045 1.00 25.00 C ATOM 11 C ILE A 2 5.214 -2.612 -0.755 1.00 25.00 C ATOM 12 O ILE A 2 5.437 -3.594 -1.400 1.00 25.00 O ATOM 13 CB ILE A 2 7.137 -1.072 0.018 1.00 25.00 C ATOM 14 CG1 ILE A 2 8.094 -2.266 -0.010 1.00 25.00 C ATOM 15 CG2 ILE A 2 6.585 -0.748 1.435 1.00 25.00 C ATOM 16 CD1 ILE A 2 9.325 -2.167 0.919 1.00 25.00 C ATOM 0 H ILE A 2 5.433 0.661 -0.481 1.00 25.00 H new ATOM 0 HA ILE A 2 6.417 -1.396 -2.041 1.00 25.00 H new ATOM 0 HB ILE A 2 7.709 -0.186 -0.258 1.00 25.00 H new ATOM 0 HG12 ILE A 2 7.534 -3.162 0.256 1.00 25.00 H new ATOM 0 HG13 ILE A 2 8.445 -2.401 -1.033 1.00 25.00 H new ATOM 0 HG21 ILE A 2 7.416 -0.609 2.126 1.00 25.00 H new ATOM 0 HG22 ILE A 2 5.991 0.165 1.394 1.00 25.00 H new ATOM 0 HG23 ILE A 2 5.961 -1.572 1.779 1.00 25.00 H new ATOM 0 HD11 ILE A 2 9.931 -3.067 0.817 1.00 25.00 H new ATOM 0 HD12 ILE A 2 9.919 -1.296 0.644 1.00 25.00 H new ATOM 0 HD13 ILE A 2 8.994 -2.068 1.953 1.00 25.00 H new ATOM 28 N VAL A 3 4.282 -2.601 0.168 1.00 25.00 N ATOM 29 CA VAL A 3 3.538 -3.826 0.520 1.00 25.00 C ATOM 30 C VAL A 3 2.704 -4.349 -0.629 1.00 25.00 C ATOM 31 O VAL A 3 2.857 -5.449 -1.041 1.00 25.00 O ATOM 32 CB VAL A 3 2.634 -3.613 1.747 1.00 25.00 C ATOM 33 CG1 VAL A 3 2.014 -4.964 2.214 1.00 25.00 C ATOM 34 CG2 VAL A 3 3.507 -2.991 2.884 1.00 25.00 C ATOM 0 H VAL A 3 4.009 -1.772 0.696 1.00 25.00 H new ATOM 0 HA VAL A 3 4.297 -4.571 0.760 1.00 25.00 H new ATOM 0 HB VAL A 3 1.811 -2.945 1.494 1.00 25.00 H new ATOM 0 HG11 VAL A 3 1.378 -4.792 3.083 1.00 25.00 H new ATOM 0 HG12 VAL A 3 1.418 -5.389 1.407 1.00 25.00 H new ATOM 0 HG13 VAL A 3 2.812 -5.658 2.480 1.00 25.00 H new ATOM 0 HG21 VAL A 3 2.891 -2.829 3.768 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.323 -3.671 3.130 1.00 25.00 H new ATOM 0 HG23 VAL A 3 3.917 -2.039 2.548 1.00 25.00 H new ATOM 44 N GLU A 4 1.868 -3.516 -1.214 1.00 25.00 N ATOM 45 CA GLU A 4 0.988 -3.940 -2.297 1.00 25.00 C ATOM 46 C GLU A 4 1.748 -4.129 -3.632 1.00 25.00 C ATOM 47 O GLU A 4 1.267 -4.842 -4.502 1.00 25.00 O ATOM 48 CB GLU A 4 -0.195 -2.939 -2.479 1.00 25.00 C ATOM 49 CG GLU A 4 0.248 -1.571 -3.004 1.00 25.00 C ATOM 50 CD GLU A 4 -0.869 -0.592 -3.019 1.00 25.00 C ATOM 51 OE1 GLU A 4 -0.838 0.419 -2.437 1.00 25.00 O ATOM 52 OE2 GLU A 4 -1.874 -0.927 -3.737 1.00 25.00 O ATOM 0 H GLU A 4 1.775 -2.533 -0.959 1.00 25.00 H new ATOM 0 HA GLU A 4 0.585 -4.912 -2.013 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.922 -3.368 -3.169 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.702 -2.807 -1.523 1.00 25.00 H new ATOM 0 HG2 GLU A 4 1.057 -1.188 -2.382 1.00 25.00 H new ATOM 0 HG3 GLU A 4 0.647 -1.682 -4.012 1.00 25.00 H new ATOM 60 N GLN A 5 2.926 -3.528 -3.786 1.00 25.00 N ATOM 61 CA GLN A 5 3.728 -3.732 -5.012 1.00 25.00 C ATOM 62 C GLN A 5 4.499 -5.097 -4.935 1.00 25.00 C ATOM 63 O GLN A 5 4.628 -5.819 -5.900 1.00 25.00 O ATOM 64 CB GLN A 5 4.731 -2.565 -5.226 1.00 25.00 C ATOM 65 CG GLN A 5 4.069 -1.205 -5.622 1.00 25.00 C ATOM 66 CD GLN A 5 5.075 0.006 -5.607 1.00 25.00 C ATOM 67 OE1 GLN A 5 5.774 0.211 -4.619 1.00 25.00 O ATOM 68 NE2 GLN A 5 5.142 0.780 -6.679 1.00 25.00 N ATOM 0 H GLN A 5 3.349 -2.905 -3.097 1.00 25.00 H new ATOM 0 HA GLN A 5 3.045 -3.754 -5.862 1.00 25.00 H new ATOM 0 HB2 GLN A 5 5.304 -2.422 -4.310 1.00 25.00 H new ATOM 0 HB3 GLN A 5 5.440 -2.850 -6.004 1.00 25.00 H new ATOM 0 HG2 GLN A 5 3.636 -1.296 -6.618 1.00 25.00 H new ATOM 0 HG3 GLN A 5 3.248 -0.995 -4.936 1.00 25.00 H new ATOM 0 HE21 GLN A 5 4.549 0.586 -7.486 1.00 25.00 H new ATOM 0 HE22 GLN A 5 5.787 1.570 -6.698 1.00 25.00 H new ATOM 77 N CYS A 6 4.991 -5.463 -3.751 1.00 25.00 N ATOM 78 CA CYS A 6 5.823 -6.685 -3.579 1.00 25.00 C ATOM 79 C CYS A 6 4.972 -7.912 -3.299 1.00 25.00 C ATOM 80 O CYS A 6 5.157 -8.986 -3.879 1.00 25.00 O ATOM 81 CB CYS A 6 6.825 -6.425 -2.413 1.00 25.00 C ATOM 82 SG CYS A 6 8.055 -7.726 -2.080 1.00 25.00 S ATOM 0 H CYS A 6 4.836 -4.940 -2.889 1.00 25.00 H new ATOM 0 HA CYS A 6 6.363 -6.889 -4.504 1.00 25.00 H new ATOM 0 HB2 CYS A 6 7.359 -5.499 -2.625 1.00 25.00 H new ATOM 0 HB3 CYS A 6 6.250 -6.260 -1.502 1.00 25.00 H new ATOM 87 N CYS A 7 4.088 -7.773 -2.332 1.00 25.00 N ATOM 88 CA CYS A 7 3.260 -8.897 -1.881 1.00 25.00 C ATOM 89 C CYS A 7 2.039 -9.139 -2.785 1.00 25.00 C ATOM 90 O CYS A 7 0.947 -9.335 -2.312 1.00 25.00 O ATOM 91 CB CYS A 7 2.829 -8.660 -0.442 1.00 25.00 C ATOM 92 SG CYS A 7 2.127 -10.113 0.427 1.00 25.00 S ATOM 0 H CYS A 7 3.917 -6.898 -1.837 1.00 25.00 H new ATOM 0 HA CYS A 7 3.866 -9.801 -1.942 1.00 25.00 H new ATOM 0 HB2 CYS A 7 3.691 -8.304 0.122 1.00 25.00 H new ATOM 0 HB3 CYS A 7 2.088 -7.860 -0.431 1.00 25.00 H new ATOM 97 N THR A 8 2.280 -9.220 -4.090 1.00 25.00 N ATOM 98 CA THR A 8 1.199 -9.592 -5.011 1.00 25.00 C ATOM 99 C THR A 8 1.732 -10.411 -6.206 1.00 25.00 C ATOM 100 O THR A 8 0.967 -10.983 -7.027 1.00 25.00 O ATOM 101 CB THR A 8 0.510 -8.322 -5.491 1.00 25.00 C ATOM 102 OG1 THR A 8 -0.734 -8.638 -6.105 1.00 25.00 O ATOM 103 CG2 THR A 8 1.434 -7.562 -6.503 1.00 25.00 C ATOM 0 H THR A 8 3.183 -9.040 -4.529 1.00 25.00 H new ATOM 0 HA THR A 8 0.484 -10.225 -4.486 1.00 25.00 H new ATOM 0 HB THR A 8 0.321 -7.678 -4.632 1.00 25.00 H new ATOM 0 HG1 THR A 8 -1.168 -7.813 -6.408 1.00 25.00 H new ATOM 0 HG21 THR A 8 0.934 -6.655 -6.842 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.371 -7.298 -6.013 1.00 25.00 H new ATOM 0 HG23 THR A 8 1.641 -8.204 -7.360 1.00 25.00 H new ATOM 111 N SER A 9 3.045 -10.530 -6.267 1.00 25.00 N ATOM 112 CA SER A 9 3.731 -11.234 -7.353 1.00 25.00 C ATOM 113 C SER A 9 5.031 -11.756 -6.746 1.00 25.00 C ATOM 114 O SER A 9 5.260 -11.609 -5.589 1.00 25.00 O ATOM 115 CB SER A 9 3.990 -10.249 -8.514 1.00 25.00 C ATOM 116 OG SER A 9 4.382 -10.938 -9.684 1.00 25.00 O ATOM 0 H SER A 9 3.675 -10.142 -5.565 1.00 25.00 H new ATOM 0 HA SER A 9 3.147 -12.057 -7.764 1.00 25.00 H new ATOM 0 HB2 SER A 9 3.088 -9.671 -8.713 1.00 25.00 H new ATOM 0 HB3 SER A 9 4.767 -9.540 -8.228 1.00 25.00 H new ATOM 0 HG SER A 9 4.539 -10.294 -10.406 1.00 25.00 H new ATOM 122 N ILE A 10 5.849 -12.444 -7.499 1.00 25.00 N ATOM 123 CA ILE A 10 7.123 -12.897 -7.000 1.00 25.00 C ATOM 124 C ILE A 10 7.938 -11.622 -6.923 1.00 25.00 C ATOM 125 O ILE A 10 7.990 -10.840 -7.824 1.00 25.00 O ATOM 126 CB ILE A 10 7.790 -13.937 -7.946 1.00 25.00 C ATOM 127 CG1 ILE A 10 7.020 -15.290 -7.840 1.00 25.00 C ATOM 128 CG2 ILE A 10 9.338 -14.064 -7.686 1.00 25.00 C ATOM 129 CD1 ILE A 10 7.223 -16.048 -6.495 1.00 25.00 C ATOM 0 H ILE A 10 5.655 -12.705 -8.466 1.00 25.00 H new ATOM 0 HA ILE A 10 7.036 -13.413 -6.044 1.00 25.00 H new ATOM 0 HB ILE A 10 7.715 -13.594 -8.978 1.00 25.00 H new ATOM 0 HG12 ILE A 10 5.956 -15.099 -7.977 1.00 25.00 H new ATOM 0 HG13 ILE A 10 7.336 -15.938 -8.658 1.00 25.00 H new ATOM 0 HG21 ILE A 10 9.762 -14.801 -8.368 1.00 25.00 H new ATOM 0 HG22 ILE A 10 9.815 -13.098 -7.852 1.00 25.00 H new ATOM 0 HG23 ILE A 10 9.509 -14.381 -6.657 1.00 25.00 H new ATOM 0 HD11 ILE A 10 6.651 -16.976 -6.510 1.00 25.00 H new ATOM 0 HD12 ILE A 10 8.281 -16.275 -6.362 1.00 25.00 H new ATOM 0 HD13 ILE A 10 6.879 -15.424 -5.670 1.00 25.00 H new ATOM 141 N CYS A 11 8.530 -11.388 -5.758 1.00 25.00 N ATOM 142 CA CYS A 11 9.215 -10.157 -5.519 1.00 25.00 C ATOM 143 C CYS A 11 10.681 -10.366 -5.805 1.00 25.00 C ATOM 144 O CYS A 11 11.360 -11.056 -5.083 1.00 25.00 O ATOM 145 CB CYS A 11 8.956 -9.757 -4.079 1.00 25.00 C ATOM 146 SG CYS A 11 9.170 -7.965 -3.770 1.00 25.00 S ATOM 0 H CYS A 11 8.541 -12.043 -4.976 1.00 25.00 H new ATOM 0 HA CYS A 11 8.864 -9.353 -6.166 1.00 25.00 H new ATOM 0 HB2 CYS A 11 7.941 -10.046 -3.807 1.00 25.00 H new ATOM 0 HB3 CYS A 11 9.631 -10.313 -3.429 1.00 25.00 H new ATOM 151 N SER A 12 11.143 -9.851 -6.938 1.00 25.00 N ATOM 152 CA SER A 12 12.519 -10.058 -7.369 1.00 25.00 C ATOM 153 C SER A 12 13.468 -9.177 -6.576 1.00 25.00 C ATOM 154 O SER A 12 13.130 -8.099 -6.149 1.00 25.00 O ATOM 155 CB SER A 12 12.646 -9.720 -8.866 1.00 25.00 C ATOM 156 OG SER A 12 13.935 -10.060 -9.334 1.00 25.00 O ATOM 0 H SER A 12 10.583 -9.286 -7.576 1.00 25.00 H new ATOM 0 HA SER A 12 12.782 -11.102 -7.198 1.00 25.00 H new ATOM 0 HB2 SER A 12 11.890 -10.262 -9.434 1.00 25.00 H new ATOM 0 HB3 SER A 12 12.462 -8.657 -9.023 1.00 25.00 H new ATOM 0 HG SER A 12 14.005 -9.843 -10.287 1.00 25.00 H new ATOM 162 N LEU A 13 14.688 -9.657 -6.429 1.00 25.00 N ATOM 163 CA LEU A 13 15.770 -8.893 -5.766 1.00 25.00 C ATOM 164 C LEU A 13 15.999 -7.561 -6.424 1.00 25.00 C ATOM 165 O LEU A 13 16.190 -6.587 -5.775 1.00 25.00 O ATOM 166 CB LEU A 13 17.074 -9.694 -5.797 1.00 25.00 C ATOM 167 CG LEU A 13 18.307 -9.051 -5.079 1.00 25.00 C ATOM 168 CD1 LEU A 13 18.062 -8.830 -3.549 1.00 25.00 C ATOM 169 CD2 LEU A 13 19.500 -10.004 -5.261 1.00 25.00 C ATOM 0 H LEU A 13 14.973 -10.580 -6.757 1.00 25.00 H new ATOM 0 HA LEU A 13 15.459 -8.719 -4.736 1.00 25.00 H new ATOM 0 HB2 LEU A 13 16.886 -10.668 -5.346 1.00 25.00 H new ATOM 0 HB3 LEU A 13 17.340 -9.871 -6.839 1.00 25.00 H new ATOM 0 HG LEU A 13 18.493 -8.072 -5.520 1.00 25.00 H new ATOM 0 HD11 LEU A 13 18.948 -8.382 -3.100 1.00 25.00 H new ATOM 0 HD12 LEU A 13 17.209 -8.166 -3.409 1.00 25.00 H new ATOM 0 HD13 LEU A 13 17.858 -9.788 -3.071 1.00 25.00 H new ATOM 0 HD21 LEU A 13 20.379 -9.585 -4.771 1.00 25.00 H new ATOM 0 HD22 LEU A 13 19.264 -10.971 -4.817 1.00 25.00 H new ATOM 0 HD23 LEU A 13 19.704 -10.133 -6.324 1.00 25.00 H new ATOM 181 N TYR A 14 15.835 -7.505 -7.766 1.00 25.00 N ATOM 182 CA TYR A 14 15.940 -6.248 -8.515 1.00 25.00 C ATOM 183 C TYR A 14 14.979 -5.224 -8.016 1.00 25.00 C ATOM 184 O TYR A 14 15.306 -4.052 -7.924 1.00 25.00 O ATOM 185 CB TYR A 14 15.689 -6.487 -10.022 1.00 25.00 C ATOM 186 CG TYR A 14 15.816 -5.290 -10.915 1.00 25.00 C ATOM 187 CD1 TYR A 14 17.079 -4.759 -11.262 1.00 25.00 C ATOM 188 CD2 TYR A 14 14.678 -4.630 -11.392 1.00 25.00 C ATOM 189 CE1 TYR A 14 17.190 -3.599 -12.102 1.00 25.00 C ATOM 190 CE2 TYR A 14 14.773 -3.451 -12.228 1.00 25.00 C ATOM 191 CZ TYR A 14 16.033 -2.960 -12.570 1.00 25.00 C ATOM 192 OH TYR A 14 16.112 -1.838 -13.350 1.00 25.00 O ATOM 0 H TYR A 14 15.630 -8.319 -8.345 1.00 25.00 H new ATOM 0 HA TYR A 14 16.953 -5.874 -8.366 1.00 25.00 H new ATOM 0 HB2 TYR A 14 16.388 -7.248 -10.369 1.00 25.00 H new ATOM 0 HB3 TYR A 14 14.686 -6.898 -10.141 1.00 25.00 H new ATOM 0 HD1 TYR A 14 17.975 -5.233 -10.890 1.00 25.00 H new ATOM 0 HD2 TYR A 14 13.702 -5.010 -11.130 1.00 25.00 H new ATOM 0 HE1 TYR A 14 18.164 -3.219 -12.373 1.00 25.00 H new ATOM 0 HE2 TYR A 14 13.880 -2.958 -12.582 1.00 25.00 H new ATOM 0 HH TYR A 14 15.209 -1.535 -13.580 1.00 25.00 H new ATOM 202 N GLN A 15 13.765 -5.661 -7.734 1.00 25.00 N ATOM 203 CA GLN A 15 12.734 -4.743 -7.288 1.00 25.00 C ATOM 204 C GLN A 15 12.847 -4.410 -5.808 1.00 25.00 C ATOM 205 O GLN A 15 12.664 -3.270 -5.446 1.00 25.00 O ATOM 206 CB GLN A 15 11.357 -5.363 -7.516 1.00 25.00 C ATOM 207 CG GLN A 15 10.545 -4.559 -8.527 1.00 25.00 C ATOM 208 CD GLN A 15 11.013 -4.832 -9.935 1.00 25.00 C ATOM 209 OE1 GLN A 15 11.087 -5.978 -10.331 1.00 25.00 O ATOM 210 NE2 GLN A 15 11.280 -3.816 -10.695 1.00 25.00 N ATOM 0 H GLN A 15 13.471 -6.635 -7.805 1.00 25.00 H new ATOM 0 HA GLN A 15 12.864 -3.827 -7.865 1.00 25.00 H new ATOM 0 HB2 GLN A 15 11.472 -6.387 -7.871 1.00 25.00 H new ATOM 0 HB3 GLN A 15 10.817 -5.412 -6.570 1.00 25.00 H new ATOM 0 HG2 GLN A 15 9.489 -4.813 -8.435 1.00 25.00 H new ATOM 0 HG3 GLN A 15 10.637 -3.495 -8.309 1.00 25.00 H new ATOM 0 HE21 GLN A 15 11.206 -2.869 -10.325 1.00 25.00 H new ATOM 0 HE22 GLN A 15 11.564 -3.964 -11.663 1.00 25.00 H new ATOM 219 N LEU A 16 13.186 -5.398 -4.987 1.00 25.00 N ATOM 220 CA LEU A 16 13.357 -5.245 -3.549 1.00 25.00 C ATOM 221 C LEU A 16 14.462 -4.250 -3.239 1.00 25.00 C ATOM 222 O LEU A 16 14.351 -3.480 -2.304 1.00 25.00 O ATOM 223 CB LEU A 16 13.711 -6.639 -2.948 1.00 25.00 C ATOM 224 CG LEU A 16 13.725 -6.696 -1.429 1.00 25.00 C ATOM 225 CD1 LEU A 16 12.741 -7.783 -0.810 1.00 25.00 C ATOM 226 CD2 LEU A 16 15.126 -7.065 -0.997 1.00 25.00 C ATOM 0 H LEU A 16 13.353 -6.350 -5.312 1.00 25.00 H new ATOM 0 HA LEU A 16 12.434 -4.865 -3.110 1.00 25.00 H new ATOM 0 HB2 LEU A 16 12.993 -7.371 -3.318 1.00 25.00 H new ATOM 0 HB3 LEU A 16 14.691 -6.939 -3.317 1.00 25.00 H new ATOM 0 HG LEU A 16 13.397 -5.720 -1.073 1.00 25.00 H new ATOM 0 HD11 LEU A 16 12.811 -7.760 0.278 1.00 25.00 H new ATOM 0 HD12 LEU A 16 11.718 -7.562 -1.113 1.00 25.00 H new ATOM 0 HD13 LEU A 16 13.020 -8.773 -1.170 1.00 25.00 H new ATOM 0 HD21 LEU A 16 15.170 -7.114 0.091 1.00 25.00 H new ATOM 0 HD22 LEU A 16 15.392 -8.036 -1.415 1.00 25.00 H new ATOM 0 HD23 LEU A 16 15.827 -6.311 -1.355 1.00 25.00 H new ATOM 238 N GLU A 17 15.516 -4.268 -4.063 1.00 25.00 N ATOM 239 CA GLU A 17 16.642 -3.382 -3.865 1.00 25.00 C ATOM 240 C GLU A 17 16.196 -1.930 -4.067 1.00 25.00 C ATOM 241 O GLU A 17 16.852 -1.021 -3.578 1.00 25.00 O ATOM 242 CB GLU A 17 17.772 -3.651 -4.881 1.00 25.00 C ATOM 243 CG GLU A 17 18.719 -4.787 -4.510 1.00 25.00 C ATOM 244 CD GLU A 17 19.831 -4.362 -3.610 1.00 25.00 C ATOM 245 OE1 GLU A 17 20.870 -3.986 -4.011 1.00 25.00 O ATOM 246 OE2 GLU A 17 19.567 -4.510 -2.365 1.00 25.00 O ATOM 0 H GLU A 17 15.602 -4.889 -4.868 1.00 25.00 H new ATOM 0 HA GLU A 17 17.010 -3.557 -2.854 1.00 25.00 H new ATOM 0 HB2 GLU A 17 17.323 -3.874 -5.849 1.00 25.00 H new ATOM 0 HB3 GLU A 17 18.355 -2.738 -5.003 1.00 25.00 H new ATOM 0 HG2 GLU A 17 18.151 -5.580 -4.023 1.00 25.00 H new ATOM 0 HG3 GLU A 17 19.141 -5.211 -5.421 1.00 25.00 H new ATOM 254 N ASN A 18 15.109 -1.682 -4.775 1.00 25.00 N ATOM 255 CA ASN A 18 14.647 -0.296 -5.000 1.00 25.00 C ATOM 256 C ASN A 18 14.142 0.333 -3.722 1.00 25.00 C ATOM 257 O ASN A 18 14.024 1.532 -3.598 1.00 25.00 O ATOM 258 CB ASN A 18 13.563 -0.252 -6.068 1.00 25.00 C ATOM 259 CG ASN A 18 13.504 1.081 -6.772 1.00 25.00 C ATOM 260 OD1 ASN A 18 14.377 1.903 -6.620 1.00 25.00 O ATOM 261 ND2 ASN A 18 12.459 1.299 -7.566 1.00 25.00 N ATOM 0 H ASN A 18 14.527 -2.401 -5.205 1.00 25.00 H new ATOM 0 HA ASN A 18 15.505 0.280 -5.347 1.00 25.00 H new ATOM 0 HB2 ASN A 18 13.746 -1.039 -6.800 1.00 25.00 H new ATOM 0 HB3 ASN A 18 12.596 -0.461 -5.610 1.00 25.00 H new ATOM 0 HD21 ASN A 18 12.377 2.182 -8.070 1.00 25.00 H new ATOM 0 HD22 ASN A 18 11.740 0.583 -7.671 1.00 25.00 H new ATOM 268 N TYR A 19 13.832 -0.523 -2.772 1.00 25.00 N ATOM 269 CA TYR A 19 13.340 -0.127 -1.462 1.00 25.00 C ATOM 270 C TYR A 19 14.439 -0.060 -0.409 1.00 25.00 C ATOM 271 O TYR A 19 14.225 0.290 0.747 1.00 25.00 O ATOM 272 CB TYR A 19 12.309 -1.160 -1.071 1.00 25.00 C ATOM 273 CG TYR A 19 11.173 -1.276 -2.057 1.00 25.00 C ATOM 274 CD1 TYR A 19 10.195 -0.278 -2.145 1.00 25.00 C ATOM 275 CD2 TYR A 19 11.080 -2.406 -2.915 1.00 25.00 C ATOM 276 CE1 TYR A 19 9.128 -0.399 -3.042 1.00 25.00 C ATOM 277 CE2 TYR A 19 10.009 -2.528 -3.842 1.00 25.00 C ATOM 278 CZ TYR A 19 9.043 -1.539 -3.877 1.00 25.00 C ATOM 279 OH TYR A 19 7.958 -1.701 -4.690 1.00 25.00 O ATOM 0 H TYR A 19 13.915 -1.533 -2.887 1.00 25.00 H new ATOM 0 HA TYR A 19 12.924 0.879 -1.516 1.00 25.00 H new ATOM 0 HB2 TYR A 19 12.796 -2.130 -0.974 1.00 25.00 H new ATOM 0 HB3 TYR A 19 11.905 -0.906 -0.091 1.00 25.00 H new ATOM 0 HD1 TYR A 19 10.265 0.595 -1.513 1.00 25.00 H new ATOM 0 HD2 TYR A 19 11.831 -3.180 -2.862 1.00 25.00 H new ATOM 0 HE1 TYR A 19 8.374 0.372 -3.097 1.00 25.00 H new ATOM 0 HE2 TYR A 19 9.951 -3.377 -4.507 1.00 25.00 H new ATOM 0 HH TYR A 19 7.322 -0.972 -4.535 1.00 25.00 H new ATOM 289 N CYS A 20 15.675 -0.301 -0.875 1.00 25.00 N ATOM 290 CA CYS A 20 16.842 -0.238 -0.003 1.00 25.00 C ATOM 291 C CYS A 20 17.342 1.207 0.089 1.00 25.00 C ATOM 292 O CYS A 20 18.280 1.546 0.793 1.00 25.00 O ATOM 293 CB CYS A 20 17.954 -1.203 -0.463 1.00 25.00 C ATOM 294 SG CYS A 20 19.264 -1.479 0.763 1.00 25.00 S ATOM 0 H CYS A 20 15.884 -0.539 -1.845 1.00 25.00 H new ATOM 0 HA CYS A 20 16.547 -0.565 0.994 1.00 25.00 H new ATOM 0 HB2 CYS A 20 17.503 -2.162 -0.717 1.00 25.00 H new ATOM 0 HB3 CYS A 20 18.404 -0.811 -1.375 1.00 25.00 H new ATOM 299 N ASN A 21 16.654 2.120 -0.675 1.00 25.00 N ATOM 300 CA ASN A 21 16.868 3.580 -0.692 1.00 25.00 C ATOM 301 C ASN A 21 18.255 3.975 -1.147 1.00 25.00 C ATOM 302 O ASN A 21 18.478 4.367 -2.252 1.00 25.00 O ATOM 303 CB ASN A 21 16.508 4.266 0.657 1.00 25.00 C ATOM 304 CG ASN A 21 16.271 5.744 0.536 1.00 25.00 C ATOM 305 OD1 ASN A 21 17.003 6.563 0.066 1.00 25.00 O ATOM 306 ND2 ASN A 21 15.069 6.135 0.960 1.00 25.00 N ATOM 307 OXT ASN A 21 19.221 3.960 -0.275 1.00 25.00 O ATOM 0 H ASN A 21 15.912 1.831 -1.313 1.00 25.00 H new ATOM 0 HA ASN A 21 16.168 3.952 -1.440 1.00 25.00 H new ATOM 0 HB2 ASN A 21 15.614 3.796 1.067 1.00 25.00 H new ATOM 0 HB3 ASN A 21 17.315 4.093 1.369 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.793 7.114 0.879 1.00 25.00 H new ATOM 0 HD22 ASN A 21 14.425 5.455 1.365 1.00 25.00 H new ATOM 316 N PHE B 31 19.823 -14.370 -1.581 1.00 25.00 N ATOM 317 CA PHE B 31 18.422 -14.011 -1.796 1.00 25.00 C ATOM 318 C PHE B 31 17.672 -14.834 -2.814 1.00 25.00 C ATOM 319 O PHE B 31 18.185 -15.216 -3.843 1.00 25.00 O ATOM 320 CB PHE B 31 18.362 -12.600 -2.199 1.00 25.00 C ATOM 321 CG PHE B 31 16.941 -12.063 -2.291 1.00 25.00 C ATOM 322 CD1 PHE B 31 16.231 -12.091 -3.474 1.00 25.00 C ATOM 323 CD2 PHE B 31 16.387 -11.439 -1.151 1.00 25.00 C ATOM 324 CE1 PHE B 31 14.966 -11.516 -3.538 1.00 25.00 C ATOM 325 CE2 PHE B 31 15.125 -10.904 -1.200 1.00 25.00 C ATOM 326 CZ PHE B 31 14.413 -10.954 -2.390 1.00 25.00 C ATOM 0 HA PHE B 31 17.925 -14.212 -0.847 1.00 25.00 H new ATOM 0 HB2 PHE B 31 18.925 -12.000 -1.484 1.00 25.00 H new ATOM 0 HB3 PHE B 31 18.851 -12.484 -3.166 1.00 25.00 H new ATOM 0 HD1 PHE B 31 16.657 -12.559 -4.349 1.00 25.00 H new ATOM 0 HD2 PHE B 31 16.960 -11.383 -0.237 1.00 25.00 H new ATOM 0 HE1 PHE B 31 14.418 -11.505 -4.469 1.00 25.00 H new ATOM 0 HE2 PHE B 31 14.690 -10.449 -0.322 1.00 25.00 H new ATOM 0 HZ PHE B 31 13.412 -10.550 -2.427 1.00 25.00 H new ATOM 337 N VAL B 32 16.398 -15.160 -2.516 1.00 25.00 N ATOM 338 CA VAL B 32 15.581 -15.947 -3.413 1.00 25.00 C ATOM 339 C VAL B 32 14.349 -15.093 -3.770 1.00 25.00 C ATOM 340 O VAL B 32 13.769 -14.411 -2.921 1.00 25.00 O ATOM 341 CB VAL B 32 15.274 -17.353 -2.774 1.00 25.00 C ATOM 342 CG1 VAL B 32 14.464 -17.175 -1.439 1.00 25.00 C ATOM 343 CG2 VAL B 32 14.538 -18.284 -3.779 1.00 25.00 C ATOM 0 H VAL B 32 15.927 -14.882 -1.655 1.00 25.00 H new ATOM 0 HA VAL B 32 16.087 -16.189 -4.348 1.00 25.00 H new ATOM 0 HB VAL B 32 16.220 -17.839 -2.533 1.00 25.00 H new ATOM 0 HG11 VAL B 32 14.257 -18.154 -1.006 1.00 25.00 H new ATOM 0 HG12 VAL B 32 15.048 -16.583 -0.735 1.00 25.00 H new ATOM 0 HG13 VAL B 32 13.524 -16.665 -1.649 1.00 25.00 H new ATOM 0 HG21 VAL B 32 14.341 -19.246 -3.306 1.00 25.00 H new ATOM 0 HG22 VAL B 32 13.595 -17.826 -4.076 1.00 25.00 H new ATOM 0 HG23 VAL B 32 15.162 -18.434 -4.660 1.00 25.00 H new ATOM 353 N ASN B 33 13.976 -15.078 -5.022 1.00 25.00 N ATOM 354 CA ASN B 33 12.881 -14.238 -5.487 1.00 25.00 C ATOM 355 C ASN B 33 11.564 -14.913 -5.079 1.00 25.00 C ATOM 356 O ASN B 33 11.171 -15.906 -5.679 1.00 25.00 O ATOM 357 CB ASN B 33 12.938 -14.043 -6.997 1.00 25.00 C ATOM 358 CG ASN B 33 14.269 -13.538 -7.439 1.00 25.00 C ATOM 359 OD1 ASN B 33 14.865 -12.682 -6.826 1.00 25.00 O ATOM 360 ND2 ASN B 33 14.767 -14.126 -8.509 1.00 25.00 N ATOM 0 H ASN B 33 14.413 -15.640 -5.752 1.00 25.00 H new ATOM 0 HA ASN B 33 12.957 -13.249 -5.035 1.00 25.00 H new ATOM 0 HB2 ASN B 33 12.725 -14.989 -7.494 1.00 25.00 H new ATOM 0 HB3 ASN B 33 12.163 -13.340 -7.303 1.00 25.00 H new ATOM 0 HD21 ASN B 33 15.691 -13.864 -8.851 1.00 25.00 H new ATOM 0 HD22 ASN B 33 14.228 -14.843 -8.994 1.00 25.00 H new ATOM 367 N GLN B 34 10.849 -14.392 -4.074 1.00 25.00 N ATOM 368 CA GLN B 34 9.609 -15.066 -3.621 1.00 25.00 C ATOM 369 C GLN B 34 8.555 -14.042 -3.207 1.00 25.00 C ATOM 370 O GLN B 34 8.763 -12.840 -3.308 1.00 25.00 O ATOM 371 CB GLN B 34 9.909 -15.984 -2.416 1.00 25.00 C ATOM 372 CG GLN B 34 10.798 -17.208 -2.756 1.00 25.00 C ATOM 373 CD GLN B 34 10.962 -18.209 -1.636 1.00 25.00 C ATOM 374 OE1 GLN B 34 10.769 -17.889 -0.472 1.00 25.00 O ATOM 375 NE2 GLN B 34 11.276 -19.426 -1.954 1.00 25.00 N ATOM 0 H GLN B 34 11.089 -13.538 -3.570 1.00 25.00 H new ATOM 0 HA GLN B 34 9.229 -15.658 -4.453 1.00 25.00 H new ATOM 0 HB2 GLN B 34 10.400 -15.397 -1.640 1.00 25.00 H new ATOM 0 HB3 GLN B 34 8.966 -16.338 -2.000 1.00 25.00 H new ATOM 0 HG2 GLN B 34 10.372 -17.718 -3.620 1.00 25.00 H new ATOM 0 HG3 GLN B 34 11.785 -16.851 -3.051 1.00 25.00 H new ATOM 0 HE21 GLN B 34 11.433 -19.673 -2.931 1.00 25.00 H new ATOM 0 HE22 GLN B 34 11.366 -20.136 -1.227 1.00 25.00 H new ATOM 384 N HIS B 35 7.421 -14.543 -2.729 1.00 25.00 N ATOM 385 CA HIS B 35 6.359 -13.689 -2.224 1.00 25.00 C ATOM 386 C HIS B 35 6.735 -13.213 -0.803 1.00 25.00 C ATOM 387 O HIS B 35 6.203 -13.736 0.177 1.00 25.00 O ATOM 388 CB HIS B 35 5.017 -14.424 -2.190 1.00 25.00 C ATOM 389 CG HIS B 35 4.593 -14.981 -3.547 1.00 25.00 C ATOM 390 ND1 HIS B 35 4.348 -14.218 -4.690 1.00 25.00 N ATOM 391 CD2 HIS B 35 4.372 -16.276 -3.944 1.00 25.00 C ATOM 392 CE1 HIS B 35 3.964 -15.022 -5.660 1.00 25.00 C ATOM 393 NE2 HIS B 35 4.005 -16.254 -5.233 1.00 25.00 N ATOM 0 H HIS B 35 7.216 -15.541 -2.682 1.00 25.00 H new ATOM 0 HA HIS B 35 6.250 -12.835 -2.892 1.00 25.00 H new ATOM 0 HB2 HIS B 35 5.078 -15.243 -1.473 1.00 25.00 H new ATOM 0 HB3 HIS B 35 4.247 -13.742 -1.830 1.00 25.00 H new ATOM 0 HD1 HIS B 35 4.450 -13.206 -4.762 1.00 25.00 H new ATOM 0 HD2 HIS B 35 4.475 -17.157 -3.327 1.00 25.00 H new ATOM 0 HE1 HIS B 35 3.664 -14.711 -6.650 1.00 25.00 H new ATOM 402 N LEU B 36 7.609 -12.220 -0.736 1.00 25.00 N ATOM 403 CA LEU B 36 8.009 -11.643 0.532 1.00 25.00 C ATOM 404 C LEU B 36 6.853 -10.799 1.063 1.00 25.00 C ATOM 405 O LEU B 36 6.463 -9.804 0.492 1.00 25.00 O ATOM 406 CB LEU B 36 9.255 -10.799 0.356 1.00 25.00 C ATOM 407 CG LEU B 36 10.700 -11.384 0.367 1.00 25.00 C ATOM 408 CD1 LEU B 36 10.948 -12.288 1.581 1.00 25.00 C ATOM 409 CD2 LEU B 36 11.004 -12.186 -0.903 1.00 25.00 C ATOM 0 H LEU B 36 8.055 -11.798 -1.550 1.00 25.00 H new ATOM 0 HA LEU B 36 8.243 -12.433 1.246 1.00 25.00 H new ATOM 0 HB2 LEU B 36 9.142 -10.279 -0.596 1.00 25.00 H new ATOM 0 HB3 LEU B 36 9.225 -10.041 1.139 1.00 25.00 H new ATOM 0 HG LEU B 36 11.364 -10.521 0.419 1.00 25.00 H new ATOM 0 HD11 LEU B 36 11.967 -12.672 1.546 1.00 25.00 H new ATOM 0 HD12 LEU B 36 10.808 -11.714 2.497 1.00 25.00 H new ATOM 0 HD13 LEU B 36 10.245 -13.121 1.564 1.00 25.00 H new ATOM 0 HD21 LEU B 36 12.021 -12.575 -0.853 1.00 25.00 H new ATOM 0 HD22 LEU B 36 10.302 -13.016 -0.986 1.00 25.00 H new ATOM 0 HD23 LEU B 36 10.906 -11.539 -1.774 1.00 25.00 H new ATOM 421 N CYS B 37 6.300 -11.246 2.175 1.00 25.00 N ATOM 422 CA CYS B 37 5.160 -10.601 2.725 1.00 25.00 C ATOM 423 C CYS B 37 5.301 -10.526 4.214 1.00 25.00 C ATOM 424 O CYS B 37 6.072 -11.283 4.787 1.00 25.00 O ATOM 425 CB CYS B 37 3.896 -11.448 2.454 1.00 25.00 C ATOM 426 SG CYS B 37 3.555 -11.523 0.672 1.00 25.00 S ATOM 0 H CYS B 37 6.633 -12.053 2.702 1.00 25.00 H new ATOM 0 HA CYS B 37 5.078 -9.611 2.276 1.00 25.00 H new ATOM 0 HB2 CYS B 37 4.034 -12.455 2.847 1.00 25.00 H new ATOM 0 HB3 CYS B 37 3.042 -11.016 2.976 1.00 25.00 H new ATOM 431 N GLY B 38 4.532 -9.651 4.837 1.00 25.00 N ATOM 432 CA GLY B 38 4.555 -9.549 6.249 1.00 25.00 C ATOM 433 C GLY B 38 5.851 -9.058 6.820 1.00 25.00 C ATOM 434 O GLY B 38 6.580 -8.302 6.147 1.00 25.00 O ATOM 0 H GLY B 38 3.891 -9.010 4.370 1.00 25.00 H new ATOM 0 HA2 GLY B 38 3.757 -8.877 6.564 1.00 25.00 H new ATOM 0 HA3 GLY B 38 4.334 -10.528 6.674 1.00 25.00 H new ATOM 438 N SER B 39 6.243 -9.594 7.954 1.00 25.00 N ATOM 439 CA SER B 39 7.509 -9.214 8.553 1.00 25.00 C ATOM 440 C SER B 39 8.702 -9.714 7.713 1.00 25.00 C ATOM 441 O SER B 39 9.783 -9.124 7.767 1.00 25.00 O ATOM 442 CB SER B 39 7.577 -9.742 9.955 1.00 25.00 C ATOM 443 OG SER B 39 7.427 -11.164 9.963 1.00 25.00 O ATOM 0 H SER B 39 5.711 -10.289 8.479 1.00 25.00 H new ATOM 0 HA SER B 39 7.571 -8.126 8.579 1.00 25.00 H new ATOM 0 HB2 SER B 39 8.530 -9.469 10.407 1.00 25.00 H new ATOM 0 HB3 SER B 39 6.794 -9.285 10.560 1.00 25.00 H new ATOM 0 HG SER B 39 7.475 -11.493 10.885 1.00 25.00 H new ATOM 449 N HIS B 40 8.502 -10.724 6.890 1.00 25.00 N ATOM 450 CA HIS B 40 9.581 -11.263 6.043 1.00 25.00 C ATOM 451 C HIS B 40 10.109 -10.244 5.022 1.00 25.00 C ATOM 452 O HIS B 40 11.245 -10.280 4.667 1.00 25.00 O ATOM 453 CB HIS B 40 9.137 -12.526 5.305 1.00 25.00 C ATOM 454 CG HIS B 40 8.543 -13.554 6.186 1.00 25.00 C ATOM 455 ND1 HIS B 40 7.605 -14.532 5.760 1.00 25.00 N ATOM 456 CD2 HIS B 40 8.696 -13.785 7.491 1.00 25.00 C ATOM 457 CE1 HIS B 40 7.243 -15.257 6.811 1.00 25.00 C ATOM 458 NE2 HIS B 40 7.899 -14.847 7.871 1.00 25.00 N ATOM 0 H HIS B 40 7.605 -11.198 6.780 1.00 25.00 H new ATOM 0 HA HIS B 40 10.393 -11.506 6.728 1.00 25.00 H new ATOM 0 HB2 HIS B 40 8.410 -12.252 4.540 1.00 25.00 H new ATOM 0 HB3 HIS B 40 9.996 -12.955 4.789 1.00 25.00 H new ATOM 0 HD2 HIS B 40 9.344 -13.227 8.150 1.00 25.00 H new ATOM 0 HE1 HIS B 40 6.521 -16.060 6.796 1.00 25.00 H new ATOM 0 HE2 HIS B 40 7.832 -15.242 8.809 1.00 25.00 H new ATOM 467 N LEU B 41 9.270 -9.286 4.626 1.00 25.00 N ATOM 468 CA LEU B 41 9.662 -8.296 3.645 1.00 25.00 C ATOM 469 C LEU B 41 10.724 -7.340 4.236 1.00 25.00 C ATOM 470 O LEU B 41 11.759 -7.167 3.623 1.00 25.00 O ATOM 471 CB LEU B 41 8.422 -7.529 3.171 1.00 25.00 C ATOM 472 CG LEU B 41 8.635 -6.373 2.179 1.00 25.00 C ATOM 473 CD1 LEU B 41 9.426 -6.737 0.957 1.00 25.00 C ATOM 474 CD2 LEU B 41 7.198 -5.945 1.749 1.00 25.00 C ATOM 0 H LEU B 41 8.317 -9.182 4.974 1.00 25.00 H new ATOM 0 HA LEU B 41 10.112 -8.794 2.786 1.00 25.00 H new ATOM 0 HB2 LEU B 41 7.740 -8.244 2.712 1.00 25.00 H new ATOM 0 HB3 LEU B 41 7.918 -7.128 4.051 1.00 25.00 H new ATOM 0 HG LEU B 41 9.216 -5.588 2.664 1.00 25.00 H new ATOM 0 HD11 LEU B 41 9.527 -5.862 0.315 1.00 25.00 H new ATOM 0 HD12 LEU B 41 10.415 -7.085 1.254 1.00 25.00 H new ATOM 0 HD13 LEU B 41 8.911 -7.529 0.413 1.00 25.00 H new ATOM 0 HD21 LEU B 41 7.261 -5.121 1.038 1.00 25.00 H new ATOM 0 HD22 LEU B 41 6.691 -6.789 1.282 1.00 25.00 H new ATOM 0 HD23 LEU B 41 6.636 -5.625 2.626 1.00 25.00 H new ATOM 486 N VAL B 42 10.487 -6.787 5.428 1.00 25.00 N ATOM 487 CA VAL B 42 11.449 -5.881 6.083 1.00 25.00 C ATOM 488 C VAL B 42 12.674 -6.672 6.605 1.00 25.00 C ATOM 489 O VAL B 42 13.766 -6.195 6.542 1.00 25.00 O ATOM 490 CB VAL B 42 10.770 -4.998 7.211 1.00 25.00 C ATOM 491 CG1 VAL B 42 10.345 -5.860 8.467 1.00 25.00 C ATOM 492 CG2 VAL B 42 11.692 -3.852 7.646 1.00 25.00 C ATOM 0 H VAL B 42 9.635 -6.948 5.965 1.00 25.00 H new ATOM 0 HA VAL B 42 11.808 -5.176 5.333 1.00 25.00 H new ATOM 0 HB VAL B 42 9.865 -4.576 6.775 1.00 25.00 H new ATOM 0 HG11 VAL B 42 9.884 -5.213 9.213 1.00 25.00 H new ATOM 0 HG12 VAL B 42 9.631 -6.624 8.159 1.00 25.00 H new ATOM 0 HG13 VAL B 42 11.226 -6.338 8.895 1.00 25.00 H new ATOM 0 HG21 VAL B 42 11.200 -3.263 8.420 1.00 25.00 H new ATOM 0 HG22 VAL B 42 12.622 -4.262 8.038 1.00 25.00 H new ATOM 0 HG23 VAL B 42 11.909 -3.215 6.789 1.00 25.00 H new ATOM 502 N GLU B 43 12.474 -7.945 6.978 1.00 25.00 N ATOM 503 CA GLU B 43 13.573 -8.781 7.413 1.00 25.00 C ATOM 504 C GLU B 43 14.529 -9.019 6.246 1.00 25.00 C ATOM 505 O GLU B 43 15.713 -8.865 6.377 1.00 25.00 O ATOM 506 CB GLU B 43 13.044 -10.146 7.896 1.00 25.00 C ATOM 507 CG GLU B 43 13.604 -10.614 9.209 1.00 25.00 C ATOM 508 CD GLU B 43 15.125 -10.789 9.175 1.00 25.00 C ATOM 509 OE1 GLU B 43 15.868 -10.182 9.866 1.00 25.00 O ATOM 510 OE2 GLU B 43 15.515 -11.643 8.314 1.00 25.00 O ATOM 0 H GLU B 43 11.563 -8.404 6.983 1.00 25.00 H new ATOM 0 HA GLU B 43 14.091 -8.277 8.229 1.00 25.00 H new ATOM 0 HB2 GLU B 43 11.959 -10.089 7.980 1.00 25.00 H new ATOM 0 HB3 GLU B 43 13.266 -10.895 7.136 1.00 25.00 H new ATOM 0 HG2 GLU B 43 13.342 -9.897 9.987 1.00 25.00 H new ATOM 0 HG3 GLU B 43 13.139 -11.562 9.480 1.00 25.00 H new ATOM 518 N ALA B 44 14.018 -9.432 5.082 1.00 25.00 N ATOM 519 CA ALA B 44 14.912 -9.686 3.918 1.00 25.00 C ATOM 520 C ALA B 44 15.537 -8.363 3.511 1.00 25.00 C ATOM 521 O ALA B 44 16.731 -8.294 3.247 1.00 25.00 O ATOM 522 CB ALA B 44 14.132 -10.293 2.753 1.00 25.00 C ATOM 0 H ALA B 44 13.026 -9.597 4.910 1.00 25.00 H new ATOM 0 HA ALA B 44 15.687 -10.401 4.194 1.00 25.00 H new ATOM 0 HB1 ALA B 44 14.807 -10.469 1.916 1.00 25.00 H new ATOM 0 HB2 ALA B 44 13.688 -11.238 3.066 1.00 25.00 H new ATOM 0 HB3 ALA B 44 13.344 -9.606 2.445 1.00 25.00 H new ATOM 528 N LEU B 45 14.765 -7.305 3.543 1.00 25.00 N ATOM 529 CA LEU B 45 15.294 -5.980 3.239 1.00 25.00 C ATOM 530 C LEU B 45 16.443 -5.646 4.185 1.00 25.00 C ATOM 531 O LEU B 45 17.493 -5.170 3.742 1.00 25.00 O ATOM 532 CB LEU B 45 14.157 -4.938 3.258 1.00 25.00 C ATOM 533 CG LEU B 45 14.561 -3.615 2.576 1.00 25.00 C ATOM 534 CD1 LEU B 45 14.762 -3.723 1.050 1.00 25.00 C ATOM 535 CD2 LEU B 45 13.427 -2.600 2.818 1.00 25.00 C ATOM 0 H LEU B 45 13.772 -7.325 3.774 1.00 25.00 H new ATOM 0 HA LEU B 45 15.709 -5.963 2.231 1.00 25.00 H new ATOM 0 HB2 LEU B 45 13.282 -5.350 2.756 1.00 25.00 H new ATOM 0 HB3 LEU B 45 13.868 -4.738 4.290 1.00 25.00 H new ATOM 0 HG LEU B 45 15.518 -3.318 3.006 1.00 25.00 H new ATOM 0 HD11 LEU B 45 15.044 -2.749 0.650 1.00 25.00 H new ATOM 0 HD12 LEU B 45 15.550 -4.445 0.837 1.00 25.00 H new ATOM 0 HD13 LEU B 45 13.833 -4.052 0.583 1.00 25.00 H new ATOM 0 HD21 LEU B 45 13.682 -1.651 2.347 1.00 25.00 H new ATOM 0 HD22 LEU B 45 12.500 -2.981 2.389 1.00 25.00 H new ATOM 0 HD23 LEU B 45 13.296 -2.450 3.890 1.00 25.00 H new ATOM 547 N TYR B 46 16.301 -5.911 5.475 1.00 25.00 N ATOM 548 CA TYR B 46 17.362 -5.570 6.411 1.00 25.00 C ATOM 549 C TYR B 46 18.613 -6.393 6.186 1.00 25.00 C ATOM 550 O TYR B 46 19.705 -5.891 6.250 1.00 25.00 O ATOM 551 CB TYR B 46 16.873 -5.753 7.865 1.00 25.00 C ATOM 552 CG TYR B 46 17.940 -5.583 8.904 1.00 25.00 C ATOM 553 CD1 TYR B 46 18.202 -4.271 9.451 1.00 25.00 C ATOM 554 CD2 TYR B 46 18.672 -6.680 9.388 1.00 25.00 C ATOM 555 CE1 TYR B 46 19.184 -4.111 10.458 1.00 25.00 C ATOM 556 CE2 TYR B 46 19.652 -6.538 10.324 1.00 25.00 C ATOM 557 CZ TYR B 46 19.893 -5.244 10.891 1.00 25.00 C ATOM 558 OH TYR B 46 20.885 -5.056 11.846 1.00 25.00 O ATOM 0 H TYR B 46 15.481 -6.351 5.891 1.00 25.00 H new ATOM 0 HA TYR B 46 17.618 -4.525 6.237 1.00 25.00 H new ATOM 0 HB2 TYR B 46 16.076 -5.036 8.060 1.00 25.00 H new ATOM 0 HB3 TYR B 46 16.439 -6.748 7.967 1.00 25.00 H new ATOM 0 HD1 TYR B 46 17.650 -3.415 9.092 1.00 25.00 H new ATOM 0 HD2 TYR B 46 18.451 -7.666 9.007 1.00 25.00 H new ATOM 0 HE1 TYR B 46 19.384 -3.139 10.884 1.00 25.00 H new ATOM 0 HE2 TYR B 46 20.239 -7.389 10.635 1.00 25.00 H new ATOM 0 HH TYR B 46 21.299 -5.918 12.061 1.00 25.00 H new ATOM 568 N LEU B 47 18.443 -7.668 5.883 1.00 25.00 N ATOM 569 CA LEU B 47 19.604 -8.537 5.654 1.00 25.00 C ATOM 570 C LEU B 47 20.445 -8.108 4.472 1.00 25.00 C ATOM 571 O LEU B 47 21.654 -8.111 4.510 1.00 25.00 O ATOM 572 CB LEU B 47 19.151 -9.989 5.480 1.00 25.00 C ATOM 573 CG LEU B 47 18.550 -10.585 6.782 1.00 25.00 C ATOM 574 CD1 LEU B 47 17.884 -11.937 6.381 1.00 25.00 C ATOM 575 CD2 LEU B 47 19.558 -10.850 7.909 1.00 25.00 C ATOM 0 H LEU B 47 17.536 -8.126 5.789 1.00 25.00 H new ATOM 0 HA LEU B 47 20.238 -8.450 6.537 1.00 25.00 H new ATOM 0 HB2 LEU B 47 18.408 -10.042 4.684 1.00 25.00 H new ATOM 0 HB3 LEU B 47 20.000 -10.596 5.165 1.00 25.00 H new ATOM 0 HG LEU B 47 17.857 -9.848 7.188 1.00 25.00 H new ATOM 0 HD11 LEU B 47 17.443 -12.401 7.263 1.00 25.00 H new ATOM 0 HD12 LEU B 47 17.106 -11.754 5.640 1.00 25.00 H new ATOM 0 HD13 LEU B 47 18.637 -12.602 5.959 1.00 25.00 H new ATOM 0 HD21 LEU B 47 19.038 -11.265 8.772 1.00 25.00 H new ATOM 0 HD22 LEU B 47 20.311 -11.558 7.564 1.00 25.00 H new ATOM 0 HD23 LEU B 47 20.042 -9.915 8.192 1.00 25.00 H new ATOM 587 N VAL B 48 19.755 -7.747 3.387 1.00 25.00 N ATOM 588 CA VAL B 48 20.443 -7.378 2.161 1.00 25.00 C ATOM 589 C VAL B 48 21.004 -5.965 2.197 1.00 25.00 C ATOM 590 O VAL B 48 22.071 -5.702 1.602 1.00 25.00 O ATOM 591 CB VAL B 48 19.517 -7.572 0.906 1.00 25.00 C ATOM 592 CG1 VAL B 48 18.437 -6.488 0.824 1.00 25.00 C ATOM 593 CG2 VAL B 48 20.293 -7.579 -0.402 1.00 25.00 C ATOM 0 H VAL B 48 18.737 -7.704 3.338 1.00 25.00 H new ATOM 0 HA VAL B 48 21.293 -8.055 2.077 1.00 25.00 H new ATOM 0 HB VAL B 48 19.051 -8.548 1.042 1.00 25.00 H new ATOM 0 HG11 VAL B 48 17.818 -6.657 -0.057 1.00 25.00 H new ATOM 0 HG12 VAL B 48 17.814 -6.526 1.718 1.00 25.00 H new ATOM 0 HG13 VAL B 48 18.909 -5.508 0.753 1.00 25.00 H new ATOM 0 HG21 VAL B 48 19.602 -7.716 -1.234 1.00 25.00 H new ATOM 0 HG22 VAL B 48 20.818 -6.631 -0.519 1.00 25.00 H new ATOM 0 HG23 VAL B 48 21.016 -8.395 -0.392 1.00 25.00 H new ATOM 603 N CYS B 49 20.374 -5.091 2.950 1.00 25.00 N ATOM 604 CA CYS B 49 20.880 -3.744 3.014 1.00 25.00 C ATOM 605 C CYS B 49 22.006 -3.643 4.042 1.00 25.00 C ATOM 606 O CYS B 49 22.998 -2.963 3.772 1.00 25.00 O ATOM 607 CB CYS B 49 19.748 -2.777 3.390 1.00 25.00 C ATOM 608 SG CYS B 49 18.427 -2.726 2.130 1.00 25.00 S ATOM 0 H CYS B 49 19.541 -5.280 3.507 1.00 25.00 H new ATOM 0 HA CYS B 49 21.275 -3.475 2.034 1.00 25.00 H new ATOM 0 HB2 CYS B 49 19.321 -3.076 4.347 1.00 25.00 H new ATOM 0 HB3 CYS B 49 20.158 -1.776 3.523 1.00 25.00 H new ATOM 613 N GLY B 50 21.826 -4.201 5.216 1.00 25.00 N ATOM 614 CA GLY B 50 22.817 -4.016 6.258 1.00 25.00 C ATOM 615 C GLY B 50 22.856 -2.600 6.759 1.00 25.00 C ATOM 616 O GLY B 50 23.868 -2.117 7.250 1.00 25.00 O ATOM 0 H GLY B 50 21.023 -4.775 5.474 1.00 25.00 H new ATOM 0 HA2 GLY B 50 22.598 -4.687 7.088 1.00 25.00 H new ATOM 0 HA3 GLY B 50 23.800 -4.291 5.875 1.00 25.00 H new ATOM 620 N GLU B 51 21.707 -1.925 6.644 1.00 25.00 N ATOM 621 CA GLU B 51 21.661 -0.509 6.992 1.00 25.00 C ATOM 622 C GLU B 51 21.742 -0.142 8.476 1.00 25.00 C ATOM 623 O GLU B 51 21.610 1.063 8.800 1.00 25.00 O ATOM 624 CB GLU B 51 20.455 0.159 6.347 1.00 25.00 C ATOM 625 CG GLU B 51 20.813 1.186 5.371 1.00 25.00 C ATOM 626 CD GLU B 51 21.333 0.592 4.076 1.00 25.00 C ATOM 627 OE1 GLU B 51 22.375 -0.008 3.983 1.00 25.00 O ATOM 628 OE2 GLU B 51 20.565 0.795 3.060 1.00 25.00 O ATOM 0 H GLU B 51 20.825 -2.324 6.323 1.00 25.00 H new ATOM 0 HA GLU B 51 22.596 -0.123 6.586 1.00 25.00 H new ATOM 0 HB2 GLU B 51 19.847 -0.601 5.857 1.00 25.00 H new ATOM 0 HB3 GLU B 51 19.838 0.608 7.126 1.00 25.00 H new ATOM 0 HG2 GLU B 51 19.940 1.804 5.160 1.00 25.00 H new ATOM 0 HG3 GLU B 51 21.572 1.841 5.798 1.00 25.00 H new ATOM 636 N GLN B 52 21.945 -1.123 9.386 1.00 25.00 N ATOM 637 CA GLN B 52 22.044 -0.797 10.819 1.00 25.00 C ATOM 638 C GLN B 52 20.734 -0.095 11.366 1.00 25.00 C ATOM 639 O GLN B 52 20.803 0.818 12.235 1.00 25.00 O ATOM 640 CB GLN B 52 23.257 0.141 11.141 1.00 25.00 C ATOM 641 CG GLN B 52 24.657 -0.464 10.862 1.00 25.00 C ATOM 642 CD GLN B 52 25.741 0.460 11.272 1.00 25.00 C ATOM 643 OE1 GLN B 52 26.231 1.222 10.496 1.00 25.00 O ATOM 644 NE2 GLN B 52 26.061 0.449 12.551 1.00 25.00 N ATOM 0 H GLN B 52 22.040 -2.113 9.160 1.00 25.00 H new ATOM 0 HA GLN B 52 22.185 -1.758 11.313 1.00 25.00 H new ATOM 0 HB2 GLN B 52 23.152 1.056 10.558 1.00 25.00 H new ATOM 0 HB3 GLN B 52 23.206 0.426 12.192 1.00 25.00 H new ATOM 0 HG2 GLN B 52 24.760 -1.407 11.398 1.00 25.00 H new ATOM 0 HG3 GLN B 52 24.752 -0.689 9.800 1.00 25.00 H new ATOM 0 HE21 GLN B 52 25.618 -0.219 13.182 1.00 25.00 H new ATOM 0 HE22 GLN B 52 26.751 1.109 12.910 1.00 25.00 H new ATOM 653 N GLY B 53 19.585 -0.592 10.895 1.00 25.00 N ATOM 654 CA GLY B 53 18.291 -0.046 11.294 1.00 25.00 C ATOM 655 C GLY B 53 17.702 0.930 10.265 1.00 25.00 C ATOM 656 O GLY B 53 18.360 1.868 9.842 1.00 25.00 O ATOM 0 H GLY B 53 19.529 -1.370 10.238 1.00 25.00 H new ATOM 0 HA2 GLY B 53 17.590 -0.866 11.449 1.00 25.00 H new ATOM 0 HA3 GLY B 53 18.399 0.466 12.250 1.00 25.00 H new ATOM 660 N PHE B 54 16.469 0.733 9.778 1.00 25.00 N ATOM 661 CA PHE B 54 15.911 1.651 8.779 1.00 25.00 C ATOM 662 C PHE B 54 15.488 2.962 9.449 1.00 25.00 C ATOM 663 O PHE B 54 15.463 3.999 8.789 1.00 25.00 O ATOM 664 CB PHE B 54 14.740 0.978 8.016 1.00 25.00 C ATOM 665 CG PHE B 54 15.225 -0.148 7.117 1.00 25.00 C ATOM 666 CD1 PHE B 54 16.198 0.112 6.154 1.00 25.00 C ATOM 667 CD2 PHE B 54 14.727 -1.452 7.262 1.00 25.00 C ATOM 668 CE1 PHE B 54 16.663 -0.912 5.289 1.00 25.00 C ATOM 669 CE2 PHE B 54 15.213 -2.510 6.433 1.00 25.00 C ATOM 670 CZ PHE B 54 16.181 -2.246 5.443 1.00 25.00 C ATOM 0 H PHE B 54 15.854 -0.033 10.051 1.00 25.00 H new ATOM 0 HA PHE B 54 16.677 1.891 8.042 1.00 25.00 H new ATOM 0 HB2 PHE B 54 14.017 0.586 8.732 1.00 25.00 H new ATOM 0 HB3 PHE B 54 14.221 1.725 7.415 1.00 25.00 H new ATOM 0 HD1 PHE B 54 16.605 1.109 6.065 1.00 25.00 H new ATOM 0 HD2 PHE B 54 13.971 -1.658 8.005 1.00 25.00 H new ATOM 0 HE1 PHE B 54 17.381 -0.682 4.515 1.00 25.00 H new ATOM 0 HE2 PHE B 54 14.838 -3.514 6.565 1.00 25.00 H new ATOM 0 HZ PHE B 54 16.552 -3.040 4.812 1.00 25.00 H new