USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 471 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 48 THR OG1 : rot 122:sc= 0.228 USER MOD Set 1.2: A 50 ASN :FLIP amide:sc= -10! C(o=-19!,f=-9.8!) USER MOD Single : A 1 MET CE :methyl 152:sc= -0.421 (180deg=-0.433) USER MOD Single : A 1 MET N :NH3+ 139:sc= 0.0225 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HE2:sc= -3.47! C(o=-4.8!,f=-3.5!) USER MOD Single : A 14 LYS NZ :NH3+ 154:sc= 0.432 (180deg=0.178) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 30:sc= -4.32! USER MOD Single : A 26 LYS NZ :NH3+ -116:sc= -3.9! (180deg=-6.52!) USER MOD Single : A 29 ASN :FLIP amide:sc= -3.44! F(o=-4.4,f=-3.4!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -1.5 X(o=-1.5,f=-1) USER MOD Single : A 41 LYS NZ :NH3+ -171:sc= -1.17 (180deg=-1.52!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= -4.3! USER MOD Single : A 53 ASN : amide:sc= -9.61! C(o=-9.6!,f=-15!) USER MOD Single : A 54 LYS NZ :NH3+ -168:sc= -0.521 (180deg=-1.1) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -74:sc= -1.16 USER MOD Single : A 59 ASN : amide:sc= 0.176 K(o=0.18,f=-5.2!) USER MOD Single : A 62 ASN : amide:sc= -14.6! C(o=-15!,f=-17!) USER MOD Single : A 63 THR OG1 : rot 3:sc= -3.36! USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.849 14.881 -9.982 1.00 0.00 N ATOM 2 CA MET A 1 -10.630 13.541 -10.587 1.00 0.00 C ATOM 3 C MET A 1 -11.420 12.466 -9.847 1.00 0.00 C ATOM 4 O MET A 1 -11.586 12.532 -8.629 1.00 0.00 O ATOM 5 CB MET A 1 -9.135 13.223 -10.540 1.00 0.00 C ATOM 6 CG MET A 1 -8.761 11.946 -11.275 1.00 0.00 C ATOM 7 SD MET A 1 -8.675 10.515 -10.181 1.00 0.00 S ATOM 8 CE MET A 1 -7.085 10.783 -9.398 1.00 0.00 C ATOM 0 H1 MET A 1 -9.947 15.398 -9.949 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.533 15.414 -10.556 1.00 0.00 H new ATOM 0 H3 MET A 1 -11.220 14.770 -9.017 1.00 0.00 H new ATOM 0 HA MET A 1 -10.980 13.553 -11.619 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.581 14.056 -10.972 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.823 13.138 -9.499 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.493 11.755 -12.060 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.797 12.082 -11.765 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.088 10.332 -8.406 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.301 10.327 -10.002 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.899 11.853 -9.310 1.00 0.00 H new ATOM 20 N GLU A 2 -11.905 11.477 -10.592 1.00 0.00 N ATOM 21 CA GLU A 2 -12.676 10.387 -10.007 1.00 0.00 C ATOM 22 C GLU A 2 -11.922 9.066 -10.117 1.00 0.00 C ATOM 23 O GLU A 2 -11.227 8.819 -11.102 1.00 0.00 O ATOM 24 CB GLU A 2 -14.038 10.270 -10.697 1.00 0.00 C ATOM 25 CG GLU A 2 -15.144 11.039 -9.993 1.00 0.00 C ATOM 26 CD GLU A 2 -15.859 12.006 -10.916 1.00 0.00 C ATOM 27 OE1 GLU A 2 -16.607 11.539 -11.802 1.00 0.00 O ATOM 28 OE2 GLU A 2 -15.674 13.230 -10.752 1.00 0.00 O ATOM 0 H GLU A 2 -11.777 11.409 -11.602 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.829 10.610 -8.951 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.950 10.633 -11.721 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.318 9.218 -10.754 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.866 10.334 -9.581 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.721 11.590 -9.153 1.00 0.00 H new ATOM 35 N CYS A 3 -12.061 8.224 -9.100 1.00 0.00 N ATOM 36 CA CYS A 3 -11.390 6.929 -9.083 1.00 0.00 C ATOM 37 C CYS A 3 -12.403 5.789 -9.024 1.00 0.00 C ATOM 38 O CYS A 3 -13.612 6.015 -9.080 1.00 0.00 O ATOM 39 CB CYS A 3 -10.438 6.842 -7.889 1.00 0.00 C ATOM 40 SG CYS A 3 -8.748 7.424 -8.241 1.00 0.00 S ATOM 0 H CYS A 3 -12.632 8.414 -8.276 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.817 6.833 -10.005 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.849 7.428 -7.067 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.391 5.807 -7.550 1.00 0.00 H new ATOM 45 N TYR A 4 -11.900 4.564 -8.912 1.00 0.00 N ATOM 46 CA TYR A 4 -12.756 3.387 -8.845 1.00 0.00 C ATOM 47 C TYR A 4 -12.459 2.571 -7.591 1.00 0.00 C ATOM 48 O TYR A 4 -11.466 1.845 -7.533 1.00 0.00 O ATOM 49 CB TYR A 4 -12.557 2.520 -10.090 1.00 0.00 C ATOM 50 CG TYR A 4 -13.802 2.381 -10.938 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.342 3.476 -11.599 1.00 0.00 C ATOM 52 CD2 TYR A 4 -14.435 1.152 -11.078 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.478 3.352 -12.375 1.00 0.00 C ATOM 54 CE2 TYR A 4 -15.572 1.020 -11.853 1.00 0.00 C ATOM 55 CZ TYR A 4 -16.089 2.122 -12.500 1.00 0.00 C ATOM 56 OH TYR A 4 -17.220 1.994 -13.272 1.00 0.00 O ATOM 0 H TYR A 4 -10.901 4.361 -8.866 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.793 3.721 -8.802 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.760 2.949 -10.697 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -12.225 1.528 -9.782 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.866 4.441 -11.505 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -14.032 0.286 -10.573 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.886 4.214 -12.881 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -16.053 0.058 -11.951 1.00 0.00 H new ATOM 0 HH TYR A 4 -17.524 1.062 -13.255 1.00 0.00 H new ATOM 66 N ARG A 5 -13.324 2.696 -6.590 1.00 0.00 N ATOM 67 CA ARG A 5 -13.151 1.969 -5.337 1.00 0.00 C ATOM 68 C ARG A 5 -13.959 0.675 -5.341 1.00 0.00 C ATOM 69 O ARG A 5 -14.753 0.430 -6.248 1.00 0.00 O ATOM 70 CB ARG A 5 -13.568 2.842 -4.153 1.00 0.00 C ATOM 71 CG ARG A 5 -14.778 3.718 -4.438 1.00 0.00 C ATOM 72 CD ARG A 5 -15.427 4.204 -3.152 1.00 0.00 C ATOM 73 NE ARG A 5 -16.744 4.789 -3.390 1.00 0.00 N ATOM 74 CZ ARG A 5 -17.862 4.333 -2.835 1.00 0.00 C ATOM 75 NH1 ARG A 5 -17.821 3.291 -2.015 1.00 0.00 N ATOM 76 NH2 ARG A 5 -19.021 4.919 -3.099 1.00 0.00 N ATOM 0 H ARG A 5 -14.151 3.293 -6.621 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.096 1.716 -5.237 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.787 2.201 -3.299 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.729 3.477 -3.868 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.475 4.574 -5.041 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.505 3.157 -5.025 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.521 3.370 -2.456 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.782 4.944 -2.678 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.809 5.591 -4.016 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.930 2.838 -1.810 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -18.680 2.942 -1.590 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -19.055 5.721 -3.729 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -19.879 4.568 -2.673 1.00 0.00 H new ATOM 90 N CYS A 6 -13.748 -0.149 -4.320 1.00 0.00 N ATOM 91 CA CYS A 6 -14.456 -1.420 -4.204 1.00 0.00 C ATOM 92 C CYS A 6 -15.282 -1.468 -2.922 1.00 0.00 C ATOM 93 O CYS A 6 -14.737 -1.439 -1.819 1.00 0.00 O ATOM 94 CB CYS A 6 -13.463 -2.583 -4.227 1.00 0.00 C ATOM 95 SG CYS A 6 -14.167 -4.149 -4.839 1.00 0.00 S ATOM 0 H CYS A 6 -13.093 0.040 -3.561 1.00 0.00 H new ATOM 0 HA CYS A 6 -15.132 -1.510 -5.054 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.614 -2.309 -4.853 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.079 -2.739 -3.219 1.00 0.00 H new ATOM 100 N GLY A 7 -16.600 -1.543 -3.077 1.00 0.00 N ATOM 101 CA GLY A 7 -17.479 -1.596 -1.923 1.00 0.00 C ATOM 102 C GLY A 7 -17.342 -2.891 -1.149 1.00 0.00 C ATOM 103 O GLY A 7 -16.230 -3.359 -0.899 1.00 0.00 O ATOM 0 H GLY A 7 -17.075 -1.568 -3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.258 -0.757 -1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.512 -1.480 -2.251 1.00 0.00 H new ATOM 107 N VAL A 8 -18.475 -3.475 -0.770 1.00 0.00 N ATOM 108 CA VAL A 8 -18.475 -4.725 -0.022 1.00 0.00 C ATOM 109 C VAL A 8 -18.892 -5.894 -0.909 1.00 0.00 C ATOM 110 O VAL A 8 -18.718 -7.057 -0.544 1.00 0.00 O ATOM 111 CB VAL A 8 -19.419 -4.654 1.192 1.00 0.00 C ATOM 112 CG1 VAL A 8 -20.836 -5.038 0.793 1.00 0.00 C ATOM 113 CG2 VAL A 8 -18.913 -5.547 2.315 1.00 0.00 C ATOM 0 H VAL A 8 -19.403 -3.102 -0.969 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.456 -4.884 0.330 1.00 0.00 H new ATOM 0 HB VAL A 8 -19.436 -3.626 1.555 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -21.488 -4.981 1.665 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -21.196 -4.353 0.026 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -20.841 -6.055 0.402 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -19.593 -5.484 3.165 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -18.864 -6.578 1.966 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -17.919 -5.220 2.621 1.00 0.00 H new ATOM 123 N SER A 9 -19.445 -5.576 -2.075 1.00 0.00 N ATOM 124 CA SER A 9 -19.887 -6.598 -3.016 1.00 0.00 C ATOM 125 C SER A 9 -19.617 -6.164 -4.453 1.00 0.00 C ATOM 126 O SER A 9 -19.634 -6.981 -5.373 1.00 0.00 O ATOM 127 CB SER A 9 -21.378 -6.884 -2.828 1.00 0.00 C ATOM 128 OG SER A 9 -21.860 -7.760 -3.833 1.00 0.00 O ATOM 0 H SER A 9 -19.598 -4.618 -2.391 1.00 0.00 H new ATOM 0 HA SER A 9 -19.323 -7.509 -2.818 1.00 0.00 H new ATOM 0 HB2 SER A 9 -21.546 -7.325 -1.846 1.00 0.00 H new ATOM 0 HB3 SER A 9 -21.937 -5.949 -2.857 1.00 0.00 H new ATOM 0 HG SER A 9 -22.815 -7.928 -3.690 1.00 0.00 H new ATOM 134 N GLY A 10 -19.365 -4.872 -4.636 1.00 0.00 N ATOM 135 CA GLY A 10 -19.092 -4.349 -5.963 1.00 0.00 C ATOM 136 C GLY A 10 -17.699 -3.763 -6.077 1.00 0.00 C ATOM 137 O GLY A 10 -17.121 -3.322 -5.083 1.00 0.00 O ATOM 0 H GLY A 10 -19.345 -4.177 -3.889 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.209 -5.147 -6.696 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -19.827 -3.582 -6.207 1.00 0.00 H new ATOM 141 N CYS A 11 -17.156 -3.757 -7.290 1.00 0.00 N ATOM 142 CA CYS A 11 -15.821 -3.221 -7.526 1.00 0.00 C ATOM 143 C CYS A 11 -15.822 -2.248 -8.703 1.00 0.00 C ATOM 144 O CYS A 11 -14.811 -2.083 -9.384 1.00 0.00 O ATOM 145 CB CYS A 11 -14.832 -4.358 -7.791 1.00 0.00 C ATOM 146 SG CYS A 11 -13.375 -4.343 -6.698 1.00 0.00 S ATOM 0 H CYS A 11 -17.620 -4.117 -8.124 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.512 -2.679 -6.632 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -15.350 -5.310 -7.676 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -14.497 -4.300 -8.827 1.00 0.00 H new ATOM 151 N HIS A 12 -16.962 -1.607 -8.933 1.00 0.00 N ATOM 152 CA HIS A 12 -17.092 -0.649 -10.025 1.00 0.00 C ATOM 153 C HIS A 12 -17.741 0.643 -9.539 1.00 0.00 C ATOM 154 O HIS A 12 -18.674 1.154 -10.158 1.00 0.00 O ATOM 155 CB HIS A 12 -17.917 -1.250 -11.165 1.00 0.00 C ATOM 156 CG HIS A 12 -17.096 -1.636 -12.356 1.00 0.00 C ATOM 157 ND1 HIS A 12 -15.773 -1.902 -12.473 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 -17.628 -1.787 -13.620 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 -15.535 -2.206 -13.790 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 -16.668 -2.130 -14.461 1.00 0.00 N flip ATOM 0 H HIS A 12 -17.809 -1.733 -8.379 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.092 -0.418 -10.393 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -18.445 -2.130 -10.797 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -18.675 -0.530 -11.474 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -15.083 -1.880 -11.722 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -18.666 -1.647 -13.881 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -14.574 -2.466 -14.210 1.00 0.00 H new ATOM 169 N LEU A 13 -17.243 1.163 -8.421 1.00 0.00 N ATOM 170 CA LEU A 13 -17.770 2.385 -7.844 1.00 0.00 C ATOM 171 C LEU A 13 -16.897 3.583 -8.208 1.00 0.00 C ATOM 172 O LEU A 13 -15.675 3.537 -8.075 1.00 0.00 O ATOM 173 CB LEU A 13 -17.847 2.240 -6.327 1.00 0.00 C ATOM 174 CG LEU A 13 -18.727 1.091 -5.833 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.895 -0.165 -5.625 1.00 0.00 C ATOM 176 CD2 LEU A 13 -19.440 1.480 -4.547 1.00 0.00 C ATOM 0 H LEU A 13 -16.471 0.751 -7.898 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.768 2.557 -8.248 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.838 2.099 -5.939 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -18.223 3.173 -5.906 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.480 0.882 -6.593 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.537 -0.973 -5.273 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.431 -0.454 -6.568 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -17.120 0.031 -4.884 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -20.062 0.650 -4.210 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -18.703 1.716 -3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -20.067 2.353 -4.728 1.00 0.00 H new ATOM 188 N LYS A 14 -17.535 4.651 -8.675 1.00 0.00 N ATOM 189 CA LYS A 14 -16.824 5.859 -9.064 1.00 0.00 C ATOM 190 C LYS A 14 -16.888 6.912 -7.963 1.00 0.00 C ATOM 191 O LYS A 14 -17.925 7.543 -7.754 1.00 0.00 O ATOM 192 CB LYS A 14 -17.422 6.417 -10.355 1.00 0.00 C ATOM 193 CG LYS A 14 -17.627 7.922 -10.327 1.00 0.00 C ATOM 194 CD LYS A 14 -18.838 8.333 -11.151 1.00 0.00 C ATOM 195 CE LYS A 14 -18.587 8.147 -12.639 1.00 0.00 C ATOM 196 NZ LYS A 14 -18.214 9.426 -13.303 1.00 0.00 N ATOM 0 H LYS A 14 -18.547 4.702 -8.793 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.777 5.603 -9.228 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.767 6.163 -11.189 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -18.380 5.931 -10.542 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -17.756 8.254 -9.297 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.737 8.419 -10.713 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.702 7.741 -10.850 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -19.080 9.376 -10.949 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -17.791 7.417 -12.784 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -19.482 7.741 -13.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -17.644 9.224 -14.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -19.076 9.938 -13.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -17.661 10.011 -12.644 1.00 0.00 H new ATOM 210 N ILE A 15 -15.773 7.099 -7.264 1.00 0.00 N ATOM 211 CA ILE A 15 -15.704 8.077 -6.185 1.00 0.00 C ATOM 212 C ILE A 15 -14.996 9.347 -6.643 1.00 0.00 C ATOM 213 O ILE A 15 -14.404 9.385 -7.721 1.00 0.00 O ATOM 214 CB ILE A 15 -14.970 7.509 -4.955 1.00 0.00 C ATOM 215 CG1 ILE A 15 -14.300 8.635 -4.166 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.940 6.473 -5.385 1.00 0.00 C ATOM 217 CD1 ILE A 15 -12.970 9.069 -4.741 1.00 0.00 C ATOM 0 H ILE A 15 -14.906 6.587 -7.425 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.731 8.314 -5.907 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.701 7.023 -4.308 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -14.970 9.494 -4.134 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -14.152 8.308 -3.137 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.430 6.081 -4.505 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -14.440 5.658 -5.908 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -13.212 6.938 -6.050 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.554 9.870 -4.130 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.283 8.223 -4.747 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -13.114 9.427 -5.760 1.00 0.00 H new ATOM 229 N THR A 16 -15.061 10.387 -5.817 1.00 0.00 N ATOM 230 CA THR A 16 -14.425 11.659 -6.139 1.00 0.00 C ATOM 231 C THR A 16 -13.314 11.979 -5.145 1.00 0.00 C ATOM 232 O THR A 16 -13.566 12.161 -3.953 1.00 0.00 O ATOM 233 CB THR A 16 -15.460 12.785 -6.145 1.00 0.00 C ATOM 234 OG1 THR A 16 -16.658 12.361 -6.773 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.985 14.031 -6.857 1.00 0.00 C ATOM 0 H THR A 16 -15.547 10.373 -4.921 1.00 0.00 H new ATOM 0 HA THR A 16 -13.985 11.575 -7.133 1.00 0.00 H new ATOM 0 HB THR A 16 -15.628 13.028 -5.096 1.00 0.00 H new ATOM 0 HG1 THR A 16 -17.308 13.094 -6.766 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.767 14.789 -6.824 1.00 0.00 H new ATOM 0 HG22 THR A 16 -14.089 14.412 -6.366 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.755 13.792 -7.895 1.00 0.00 H new ATOM 243 N CYS A 17 -12.084 12.045 -5.643 1.00 0.00 N ATOM 244 CA CYS A 17 -10.932 12.342 -4.800 1.00 0.00 C ATOM 245 C CYS A 17 -10.792 13.845 -4.577 1.00 0.00 C ATOM 246 O CYS A 17 -10.488 14.594 -5.506 1.00 0.00 O ATOM 247 CB CYS A 17 -9.656 11.790 -5.434 1.00 0.00 C ATOM 248 SG CYS A 17 -9.911 10.274 -6.413 1.00 0.00 S ATOM 0 H CYS A 17 -11.859 11.897 -6.627 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.088 11.863 -3.834 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.221 12.556 -6.076 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.931 11.584 -4.647 1.00 0.00 H new ATOM 253 N SER A 18 -11.013 14.278 -3.341 1.00 0.00 N ATOM 254 CA SER A 18 -10.909 15.692 -2.998 1.00 0.00 C ATOM 255 C SER A 18 -9.613 16.286 -3.542 1.00 0.00 C ATOM 256 O SER A 18 -8.701 15.557 -3.933 1.00 0.00 O ATOM 257 CB SER A 18 -10.973 15.877 -1.482 1.00 0.00 C ATOM 258 OG SER A 18 -12.204 16.457 -1.089 1.00 0.00 O ATOM 0 H SER A 18 -11.265 13.671 -2.561 1.00 0.00 H new ATOM 0 HA SER A 18 -11.749 16.216 -3.454 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.849 14.913 -0.990 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.148 16.511 -1.155 1.00 0.00 H new ATOM 0 HG SER A 18 -12.220 16.563 -0.115 1.00 0.00 H new ATOM 264 N ALA A 19 -9.538 17.612 -3.562 1.00 0.00 N ATOM 265 CA ALA A 19 -8.353 18.301 -4.056 1.00 0.00 C ATOM 266 C ALA A 19 -7.104 17.847 -3.310 1.00 0.00 C ATOM 267 O ALA A 19 -5.984 18.190 -3.687 1.00 0.00 O ATOM 268 CB ALA A 19 -8.528 19.807 -3.933 1.00 0.00 C ATOM 0 H ALA A 19 -10.283 18.230 -3.242 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.227 18.047 -5.109 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.635 20.309 -4.306 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.392 20.122 -4.518 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.682 20.071 -2.887 1.00 0.00 H new ATOM 274 N GLU A 20 -7.306 17.073 -2.248 1.00 0.00 N ATOM 275 CA GLU A 20 -6.195 16.571 -1.447 1.00 0.00 C ATOM 276 C GLU A 20 -5.560 15.350 -2.105 1.00 0.00 C ATOM 277 O GLU A 20 -4.336 15.248 -2.195 1.00 0.00 O ATOM 278 CB GLU A 20 -6.675 16.216 -0.039 1.00 0.00 C ATOM 279 CG GLU A 20 -5.896 16.914 1.064 1.00 0.00 C ATOM 280 CD GLU A 20 -5.471 15.966 2.167 1.00 0.00 C ATOM 281 OE1 GLU A 20 -6.251 15.046 2.493 1.00 0.00 O ATOM 282 OE2 GLU A 20 -4.357 16.140 2.704 1.00 0.00 O ATOM 0 H GLU A 20 -8.227 16.780 -1.923 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.443 17.357 -1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.730 16.476 0.052 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.599 15.138 0.101 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.012 17.387 0.636 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.509 17.709 1.489 1.00 0.00 H new ATOM 289 N GLU A 21 -6.399 14.427 -2.561 1.00 0.00 N ATOM 290 CA GLU A 21 -5.920 13.213 -3.210 1.00 0.00 C ATOM 291 C GLU A 21 -6.101 13.299 -4.722 1.00 0.00 C ATOM 292 O GLU A 21 -7.194 13.582 -5.212 1.00 0.00 O ATOM 293 CB GLU A 21 -6.662 11.990 -2.666 1.00 0.00 C ATOM 294 CG GLU A 21 -7.467 12.277 -1.410 1.00 0.00 C ATOM 295 CD GLU A 21 -7.630 11.054 -0.530 1.00 0.00 C ATOM 296 OE1 GLU A 21 -6.603 10.511 -0.069 1.00 0.00 O ATOM 297 OE2 GLU A 21 -8.784 10.638 -0.300 1.00 0.00 O ATOM 0 H GLU A 21 -7.414 14.496 -2.493 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.857 13.110 -2.993 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.331 11.608 -3.437 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.940 11.202 -2.453 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.976 13.067 -0.841 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.451 12.651 -1.691 1.00 0.00 H new ATOM 304 N THR A 22 -5.021 13.052 -5.456 1.00 0.00 N ATOM 305 CA THR A 22 -5.061 13.102 -6.914 1.00 0.00 C ATOM 306 C THR A 22 -4.485 11.827 -7.519 1.00 0.00 C ATOM 307 O THR A 22 -4.405 11.687 -8.740 1.00 0.00 O ATOM 308 CB THR A 22 -4.283 14.317 -7.424 1.00 0.00 C ATOM 309 OG1 THR A 22 -2.930 13.977 -7.673 1.00 0.00 O ATOM 310 CG2 THR A 22 -4.291 15.482 -6.458 1.00 0.00 C ATOM 0 H THR A 22 -4.108 12.816 -5.066 1.00 0.00 H new ATOM 0 HA THR A 22 -6.103 13.190 -7.221 1.00 0.00 H new ATOM 0 HB THR A 22 -4.790 14.621 -8.340 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.449 14.766 -8.000 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.722 16.310 -6.881 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.318 15.801 -6.281 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.839 15.176 -5.515 1.00 0.00 H new ATOM 318 N PHE A 23 -4.082 10.898 -6.658 1.00 0.00 N ATOM 319 CA PHE A 23 -3.511 9.637 -7.105 1.00 0.00 C ATOM 320 C PHE A 23 -4.525 8.501 -6.992 1.00 0.00 C ATOM 321 O PHE A 23 -5.362 8.491 -6.089 1.00 0.00 O ATOM 322 CB PHE A 23 -2.266 9.305 -6.283 1.00 0.00 C ATOM 323 CG PHE A 23 -0.994 9.842 -6.873 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.960 11.100 -7.454 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.169 9.089 -6.846 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.209 11.596 -7.997 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.342 9.581 -7.388 1.00 0.00 C ATOM 328 CZ PHE A 23 1.361 10.836 -7.964 1.00 0.00 C ATOM 0 H PHE A 23 -4.141 10.997 -5.645 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.235 9.745 -8.154 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.388 9.706 -5.277 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.183 8.222 -6.186 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.858 11.699 -7.482 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.159 8.107 -6.397 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.222 12.578 -8.447 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.242 8.985 -7.361 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.276 11.222 -8.388 1.00 0.00 H new ATOM 338 N CYS A 24 -4.437 7.545 -7.909 1.00 0.00 N ATOM 339 CA CYS A 24 -5.340 6.399 -7.911 1.00 0.00 C ATOM 340 C CYS A 24 -4.562 5.108 -7.679 1.00 0.00 C ATOM 341 O CYS A 24 -3.930 4.581 -8.594 1.00 0.00 O ATOM 342 CB CYS A 24 -6.102 6.322 -9.235 1.00 0.00 C ATOM 343 SG CYS A 24 -7.841 5.806 -9.065 1.00 0.00 S ATOM 0 H CYS A 24 -3.749 7.540 -8.662 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.058 6.526 -7.101 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.070 7.299 -9.717 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.590 5.623 -9.896 1.00 0.00 H new ATOM 348 N TYR A 25 -4.604 4.609 -6.450 1.00 0.00 N ATOM 349 CA TYR A 25 -3.894 3.387 -6.098 1.00 0.00 C ATOM 350 C TYR A 25 -4.828 2.183 -6.087 1.00 0.00 C ATOM 351 O TYR A 25 -5.912 2.228 -5.505 1.00 0.00 O ATOM 352 CB TYR A 25 -3.230 3.537 -4.728 1.00 0.00 C ATOM 353 CG TYR A 25 -4.082 3.029 -3.587 1.00 0.00 C ATOM 354 CD1 TYR A 25 -5.330 3.582 -3.329 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.640 1.996 -2.769 1.00 0.00 C ATOM 356 CE1 TYR A 25 -6.114 3.120 -2.289 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.418 1.530 -1.727 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.654 2.094 -1.490 1.00 0.00 C ATOM 359 OH TYR A 25 -6.431 1.631 -0.454 1.00 0.00 O ATOM 0 H TYR A 25 -5.123 5.032 -5.680 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.130 3.218 -6.856 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.282 2.998 -4.731 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.999 4.589 -4.558 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.694 4.386 -3.951 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.673 1.551 -2.951 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.082 3.560 -2.103 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.060 0.727 -1.100 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.378 1.745 -0.679 1.00 0.00 H new ATOM 369 N LYS A 26 -4.393 1.104 -6.727 1.00 0.00 N ATOM 370 CA LYS A 26 -5.176 -0.123 -6.790 1.00 0.00 C ATOM 371 C LYS A 26 -4.324 -1.317 -6.378 1.00 0.00 C ATOM 372 O LYS A 26 -3.546 -1.842 -7.176 1.00 0.00 O ATOM 373 CB LYS A 26 -5.725 -0.332 -8.202 1.00 0.00 C ATOM 374 CG LYS A 26 -4.868 0.296 -9.287 1.00 0.00 C ATOM 375 CD LYS A 26 -4.642 -0.664 -10.444 1.00 0.00 C ATOM 376 CE LYS A 26 -4.302 -2.061 -9.949 1.00 0.00 C ATOM 377 NZ LYS A 26 -5.522 -2.836 -9.588 1.00 0.00 N ATOM 0 H LYS A 26 -3.497 1.055 -7.212 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.013 -0.034 -6.098 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.813 -1.401 -8.394 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.730 0.086 -8.257 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.350 1.202 -9.654 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.907 0.593 -8.867 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.537 -0.704 -11.065 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.833 -0.293 -11.074 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.748 -2.595 -10.721 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.648 -1.989 -9.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.510 -3.047 -8.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.369 -2.277 -9.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.540 -3.726 -10.126 1.00 0.00 H new ATOM 391 N TRP A 27 -4.468 -1.738 -5.126 1.00 0.00 N ATOM 392 CA TRP A 27 -3.702 -2.866 -4.607 1.00 0.00 C ATOM 393 C TRP A 27 -4.537 -4.143 -4.618 1.00 0.00 C ATOM 394 O TRP A 27 -5.718 -4.127 -4.272 1.00 0.00 O ATOM 395 CB TRP A 27 -3.220 -2.563 -3.187 1.00 0.00 C ATOM 396 CG TRP A 27 -2.757 -3.776 -2.439 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.521 -4.353 -2.498 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.522 -4.558 -1.515 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.472 -5.447 -1.667 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.688 -5.593 -1.053 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.833 -4.483 -1.034 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.121 -6.545 -0.134 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.261 -5.429 -0.122 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.408 -6.447 0.321 1.00 0.00 C ATOM 0 H TRP A 27 -5.107 -1.316 -4.452 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.837 -3.019 -5.253 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.403 -1.843 -3.235 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.029 -2.090 -2.631 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.702 -4.002 -3.108 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.662 -6.052 -1.530 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.498 -3.701 -1.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.465 -7.332 0.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.272 -5.382 0.256 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.773 -7.169 1.036 1.00 0.00 H new ATOM 415 N LEU A 28 -3.917 -5.247 -5.021 1.00 0.00 N ATOM 416 CA LEU A 28 -4.605 -6.531 -5.080 1.00 0.00 C ATOM 417 C LEU A 28 -3.875 -7.583 -4.249 1.00 0.00 C ATOM 418 O LEU A 28 -2.664 -7.762 -4.379 1.00 0.00 O ATOM 419 CB LEU A 28 -4.721 -7.004 -6.531 1.00 0.00 C ATOM 420 CG LEU A 28 -5.421 -8.350 -6.720 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.399 -8.608 -5.584 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.139 -8.394 -8.061 1.00 0.00 C ATOM 0 H LEU A 28 -2.940 -5.278 -5.311 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.604 -6.397 -4.665 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.261 -6.248 -7.101 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.720 -7.070 -6.957 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.665 -9.135 -6.708 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.887 -9.570 -5.736 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.861 -8.620 -4.636 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.151 -7.819 -5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.632 -9.359 -8.178 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.884 -7.599 -8.101 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.417 -8.255 -8.865 1.00 0.00 H new ATOM 434 N ASN A 29 -4.622 -8.276 -3.395 1.00 0.00 N ATOM 435 CA ASN A 29 -4.049 -9.311 -2.542 1.00 0.00 C ATOM 436 C ASN A 29 -4.504 -10.697 -2.989 1.00 0.00 C ATOM 437 O ASN A 29 -5.553 -11.183 -2.567 1.00 0.00 O ATOM 438 CB ASN A 29 -4.444 -9.076 -1.084 1.00 0.00 C ATOM 439 CG ASN A 29 -3.419 -9.625 -0.112 1.00 0.00 C ATOM 440 OD1 ASN A 29 -2.635 -10.597 -0.564 1.00 0.00 O flip ATOM 441 ND2 ASN A 29 -3.331 -9.180 1.033 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.626 -8.139 -3.275 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.964 -9.259 -2.629 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.568 -8.007 -0.912 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.410 -9.544 -0.892 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.954 -8.432 1.339 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.635 -9.559 1.675 1.00 0.00 H new ATOM 448 N LYS A 30 -3.708 -11.325 -3.847 1.00 0.00 N ATOM 449 CA LYS A 30 -4.023 -12.653 -4.355 1.00 0.00 C ATOM 450 C LYS A 30 -4.005 -13.687 -3.233 1.00 0.00 C ATOM 451 O LYS A 30 -3.896 -14.888 -3.484 1.00 0.00 O ATOM 452 CB LYS A 30 -3.026 -13.048 -5.445 1.00 0.00 C ATOM 453 CG LYS A 30 -3.461 -12.644 -6.844 1.00 0.00 C ATOM 454 CD LYS A 30 -2.587 -13.290 -7.907 1.00 0.00 C ATOM 455 CE LYS A 30 -2.963 -14.744 -8.131 1.00 0.00 C ATOM 456 NZ LYS A 30 -1.981 -15.445 -9.004 1.00 0.00 N ATOM 0 H LYS A 30 -2.837 -10.933 -4.206 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.027 -12.626 -4.779 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.062 -12.589 -5.227 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.879 -14.128 -5.417 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.500 -12.933 -7.001 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.414 -11.559 -6.942 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.685 -12.740 -8.843 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.541 -13.226 -7.607 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.024 -15.255 -7.170 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.953 -14.797 -8.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.274 -16.435 -9.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.941 -14.973 -9.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.041 -15.417 -8.561 1.00 0.00 H new ATOM 470 N ILE A 31 -4.113 -13.216 -1.996 1.00 0.00 N ATOM 471 CA ILE A 31 -4.110 -14.102 -0.838 1.00 0.00 C ATOM 472 C ILE A 31 -5.417 -13.993 -0.060 1.00 0.00 C ATOM 473 O ILE A 31 -6.084 -14.996 0.194 1.00 0.00 O ATOM 474 CB ILE A 31 -2.934 -13.789 0.108 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.604 -13.907 -0.639 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.959 -14.722 1.309 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.151 -15.336 -0.844 1.00 0.00 C ATOM 0 H ILE A 31 -4.204 -12.226 -1.769 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.999 -15.118 -1.218 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.037 -12.765 0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.698 -13.421 -1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.836 -13.367 -0.085 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.123 -14.489 1.968 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.896 -14.592 1.851 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.877 -15.754 0.969 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.202 -15.343 -1.380 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.025 -15.820 0.124 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.900 -15.875 -1.424 1.00 0.00 H new ATOM 489 N SER A 32 -5.776 -12.770 0.315 1.00 0.00 N ATOM 490 CA SER A 32 -7.005 -12.531 1.064 1.00 0.00 C ATOM 491 C SER A 32 -8.065 -11.887 0.177 1.00 0.00 C ATOM 492 O SER A 32 -8.958 -11.193 0.662 1.00 0.00 O ATOM 493 CB SER A 32 -6.724 -11.638 2.274 1.00 0.00 C ATOM 494 OG SER A 32 -7.547 -11.993 3.372 1.00 0.00 O ATOM 0 H SER A 32 -5.234 -11.930 0.113 1.00 0.00 H new ATOM 0 HA SER A 32 -7.383 -13.493 1.411 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.675 -11.725 2.558 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.897 -10.595 2.008 1.00 0.00 H new ATOM 0 HG SER A 32 -7.347 -11.409 4.133 1.00 0.00 H new ATOM 500 N ASN A 33 -7.961 -12.125 -1.127 1.00 0.00 N ATOM 501 CA ASN A 33 -8.909 -11.570 -2.086 1.00 0.00 C ATOM 502 C ASN A 33 -9.325 -10.157 -1.690 1.00 0.00 C ATOM 503 O ASN A 33 -10.444 -9.727 -1.969 1.00 0.00 O ATOM 504 CB ASN A 33 -10.145 -12.466 -2.190 1.00 0.00 C ATOM 505 CG ASN A 33 -11.127 -11.976 -3.236 1.00 0.00 C ATOM 506 OD1 ASN A 33 -12.335 -11.940 -3.000 1.00 0.00 O ATOM 507 ND2 ASN A 33 -10.612 -11.594 -4.399 1.00 0.00 N ATOM 0 H ASN A 33 -7.228 -12.699 -1.544 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.417 -11.525 -3.057 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.835 -13.482 -2.434 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.642 -12.509 -1.221 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.224 -11.254 -5.141 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.604 -11.641 -4.551 1.00 0.00 H new ATOM 514 N GLU A 34 -8.415 -9.437 -1.042 1.00 0.00 N ATOM 515 CA GLU A 34 -8.686 -8.070 -0.611 1.00 0.00 C ATOM 516 C GLU A 34 -7.810 -7.082 -1.374 1.00 0.00 C ATOM 517 O GLU A 34 -6.612 -7.306 -1.545 1.00 0.00 O ATOM 518 CB GLU A 34 -8.448 -7.928 0.893 1.00 0.00 C ATOM 519 CG GLU A 34 -7.329 -6.961 1.243 1.00 0.00 C ATOM 520 CD GLU A 34 -6.723 -7.241 2.605 1.00 0.00 C ATOM 521 OE1 GLU A 34 -6.037 -8.274 2.748 1.00 0.00 O ATOM 522 OE2 GLU A 34 -6.935 -6.425 3.527 1.00 0.00 O ATOM 0 H GLU A 34 -7.483 -9.777 -0.804 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.731 -7.846 -0.825 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.370 -7.592 1.368 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.214 -8.908 1.310 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -6.550 -7.022 0.483 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -7.715 -5.942 1.223 1.00 0.00 H new ATOM 529 N ARG A 35 -8.413 -5.991 -1.833 1.00 0.00 N ATOM 530 CA ARG A 35 -7.683 -4.974 -2.581 1.00 0.00 C ATOM 531 C ARG A 35 -7.934 -3.582 -2.010 1.00 0.00 C ATOM 532 O ARG A 35 -9.037 -3.272 -1.562 1.00 0.00 O ATOM 533 CB ARG A 35 -8.087 -5.011 -4.056 1.00 0.00 C ATOM 534 CG ARG A 35 -9.583 -4.856 -4.280 1.00 0.00 C ATOM 535 CD ARG A 35 -10.100 -5.861 -5.296 1.00 0.00 C ATOM 536 NE ARG A 35 -9.339 -5.821 -6.541 1.00 0.00 N ATOM 537 CZ ARG A 35 -9.881 -5.999 -7.741 1.00 0.00 C ATOM 538 NH1 ARG A 35 -11.182 -6.228 -7.856 1.00 0.00 N ATOM 539 NH2 ARG A 35 -9.123 -5.946 -8.828 1.00 0.00 N ATOM 0 H ARG A 35 -9.404 -5.788 -1.701 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.619 -5.193 -2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.564 -4.216 -4.588 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.759 -5.955 -4.491 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.109 -4.989 -3.335 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.798 -3.845 -4.625 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.049 -6.864 -4.872 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.150 -5.657 -5.506 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.335 -5.647 -6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.768 -6.268 -7.022 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.596 -6.364 -8.778 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.122 -5.768 -8.744 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.541 -6.083 -9.748 1.00 0.00 H new ATOM 553 N TRP A 36 -6.901 -2.746 -2.037 1.00 0.00 N ATOM 554 CA TRP A 36 -7.005 -1.384 -1.531 1.00 0.00 C ATOM 555 C TRP A 36 -7.149 -0.393 -2.681 1.00 0.00 C ATOM 556 O TRP A 36 -6.158 0.137 -3.186 1.00 0.00 O ATOM 557 CB TRP A 36 -5.774 -1.033 -0.693 1.00 0.00 C ATOM 558 CG TRP A 36 -5.720 -1.758 0.617 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.709 -1.834 1.554 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.616 -2.508 1.136 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.289 -2.587 2.623 1.00 0.00 N ATOM 562 CE2 TRP A 36 -5.007 -3.012 2.390 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.335 -2.804 0.660 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -4.162 -3.794 3.175 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.498 -3.580 1.440 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.915 -4.068 2.685 1.00 0.00 C ATOM 0 H TRP A 36 -5.981 -2.989 -2.405 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.893 -1.321 -0.902 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.876 -1.265 -1.265 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.765 0.041 -0.506 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.680 -1.370 1.468 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.841 -2.796 3.455 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -3.006 -2.433 -0.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.480 -4.170 4.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.506 -3.814 1.083 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.238 -4.673 3.270 1.00 0.00 H new ATOM 577 N LEU A 37 -8.389 -0.150 -3.092 1.00 0.00 N ATOM 578 CA LEU A 37 -8.664 0.775 -4.184 1.00 0.00 C ATOM 579 C LEU A 37 -9.134 2.123 -3.650 1.00 0.00 C ATOM 580 O LEU A 37 -10.044 2.192 -2.825 1.00 0.00 O ATOM 581 CB LEU A 37 -9.720 0.187 -5.121 1.00 0.00 C ATOM 582 CG LEU A 37 -9.193 -0.855 -6.108 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.384 -1.917 -5.381 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.342 -1.489 -6.878 1.00 0.00 C ATOM 0 H LEU A 37 -9.219 -0.581 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.739 0.929 -4.740 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.506 -0.268 -4.519 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.179 1.000 -5.683 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.538 -0.354 -6.821 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.017 -2.650 -6.099 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.539 -1.449 -4.877 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.015 -2.415 -4.645 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.948 -2.228 -7.576 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.023 -1.976 -6.180 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.879 -0.718 -7.431 1.00 0.00 H new ATOM 596 N GLY A 38 -8.503 3.191 -4.125 1.00 0.00 N ATOM 597 CA GLY A 38 -8.867 4.523 -3.683 1.00 0.00 C ATOM 598 C GLY A 38 -7.854 5.569 -4.104 1.00 0.00 C ATOM 599 O GLY A 38 -6.891 5.262 -4.807 1.00 0.00 O ATOM 0 H GLY A 38 -7.746 3.158 -4.808 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.844 4.783 -4.090 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.962 4.529 -2.597 1.00 0.00 H new ATOM 603 N CYS A 39 -8.073 6.809 -3.679 1.00 0.00 N ATOM 604 CA CYS A 39 -7.180 7.902 -4.019 1.00 0.00 C ATOM 605 C CYS A 39 -6.219 8.203 -2.873 1.00 0.00 C ATOM 606 O CYS A 39 -6.600 8.166 -1.703 1.00 0.00 O ATOM 607 CB CYS A 39 -7.998 9.144 -4.352 1.00 0.00 C ATOM 608 SG CYS A 39 -9.636 8.783 -5.064 1.00 0.00 S ATOM 0 H CYS A 39 -8.866 7.079 -3.096 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.589 7.608 -4.887 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.129 9.734 -3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.436 9.760 -5.054 1.00 0.00 H new ATOM 613 N ALA A 40 -4.971 8.502 -3.220 1.00 0.00 N ATOM 614 CA ALA A 40 -3.953 8.813 -2.223 1.00 0.00 C ATOM 615 C ALA A 40 -3.063 9.960 -2.688 1.00 0.00 C ATOM 616 O ALA A 40 -3.205 10.454 -3.807 1.00 0.00 O ATOM 617 CB ALA A 40 -3.115 7.578 -1.924 1.00 0.00 C ATOM 0 H ALA A 40 -4.640 8.535 -4.184 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.457 9.127 -1.309 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.359 7.823 -1.178 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.758 6.786 -1.541 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.627 7.239 -2.838 1.00 0.00 H new ATOM 623 N LYS A 41 -2.146 10.380 -1.823 1.00 0.00 N ATOM 624 CA LYS A 41 -1.233 11.470 -2.146 1.00 0.00 C ATOM 625 C LYS A 41 -0.047 10.962 -2.960 1.00 0.00 C ATOM 626 O LYS A 41 0.199 11.426 -4.074 1.00 0.00 O ATOM 627 CB LYS A 41 -0.737 12.144 -0.866 1.00 0.00 C ATOM 628 CG LYS A 41 -1.539 13.376 -0.478 1.00 0.00 C ATOM 629 CD LYS A 41 -2.971 13.291 -0.981 1.00 0.00 C ATOM 630 CE LYS A 41 -3.916 12.812 0.108 1.00 0.00 C ATOM 631 NZ LYS A 41 -3.191 12.468 1.362 1.00 0.00 N ATOM 0 H LYS A 41 -2.015 9.982 -0.893 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.776 12.201 -2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.774 11.424 -0.048 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.308 12.426 -0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.539 13.484 0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.061 14.266 -0.887 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.291 14.270 -1.337 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.019 12.611 -1.831 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.653 13.588 0.316 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.464 11.939 -0.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.845 12.004 2.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.405 11.823 1.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.816 13.336 1.796 1.00 0.00 H new ATOM 645 N THR A 42 0.686 10.007 -2.396 1.00 0.00 N ATOM 646 CA THR A 42 1.846 9.436 -3.070 1.00 0.00 C ATOM 647 C THR A 42 1.530 8.050 -3.618 1.00 0.00 C ATOM 648 O THR A 42 0.379 7.611 -3.599 1.00 0.00 O ATOM 649 CB THR A 42 3.032 9.358 -2.107 1.00 0.00 C ATOM 650 OG1 THR A 42 2.788 8.408 -1.086 1.00 0.00 O ATOM 651 CG2 THR A 42 3.349 10.679 -1.439 1.00 0.00 C ATOM 0 H THR A 42 0.497 9.613 -1.474 1.00 0.00 H new ATOM 0 HA THR A 42 2.106 10.086 -3.906 1.00 0.00 H new ATOM 0 HB THR A 42 3.884 9.067 -2.722 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.559 8.372 -0.482 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.200 10.553 -0.769 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.592 11.422 -2.199 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.484 11.014 -0.867 1.00 0.00 H new ATOM 659 N CYS A 43 2.557 7.364 -4.108 1.00 0.00 N ATOM 660 CA CYS A 43 2.387 6.027 -4.663 1.00 0.00 C ATOM 661 C CYS A 43 3.017 4.974 -3.757 1.00 0.00 C ATOM 662 O CYS A 43 4.006 5.240 -3.074 1.00 0.00 O ATOM 663 CB CYS A 43 3.005 5.950 -6.059 1.00 0.00 C ATOM 664 SG CYS A 43 2.976 4.282 -6.791 1.00 0.00 S ATOM 0 H CYS A 43 3.515 7.712 -4.132 1.00 0.00 H new ATOM 0 HA CYS A 43 1.318 5.825 -4.733 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.473 6.635 -6.719 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.038 6.295 -6.008 1.00 0.00 H new ATOM 669 N THR A 44 2.438 3.778 -3.761 1.00 0.00 N ATOM 670 CA THR A 44 2.943 2.682 -2.941 1.00 0.00 C ATOM 671 C THR A 44 2.919 1.369 -3.717 1.00 0.00 C ATOM 672 O THR A 44 2.708 0.301 -3.144 1.00 0.00 O ATOM 673 CB THR A 44 2.113 2.549 -1.662 1.00 0.00 C ATOM 674 OG1 THR A 44 2.943 2.238 -0.558 1.00 0.00 O ATOM 675 CG2 THR A 44 1.045 1.480 -1.749 1.00 0.00 C ATOM 0 H THR A 44 1.619 3.543 -4.322 1.00 0.00 H new ATOM 0 HA THR A 44 3.975 2.906 -2.673 1.00 0.00 H new ATOM 0 HB THR A 44 1.626 3.515 -1.531 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.395 2.158 0.251 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.494 1.439 -0.809 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.359 1.717 -2.562 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.512 0.514 -1.938 1.00 0.00 H new ATOM 683 N GLU A 45 3.140 1.458 -5.025 1.00 0.00 N ATOM 684 CA GLU A 45 3.147 0.282 -5.882 1.00 0.00 C ATOM 685 C GLU A 45 3.745 -0.918 -5.155 1.00 0.00 C ATOM 686 O GLU A 45 4.800 -0.814 -4.529 1.00 0.00 O ATOM 687 CB GLU A 45 3.941 0.576 -7.153 1.00 0.00 C ATOM 688 CG GLU A 45 3.177 0.276 -8.431 1.00 0.00 C ATOM 689 CD GLU A 45 3.954 -0.616 -9.380 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.196 -0.673 -9.257 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.320 -1.258 -10.243 1.00 0.00 O ATOM 0 H GLU A 45 3.317 2.336 -5.514 1.00 0.00 H new ATOM 0 HA GLU A 45 2.118 0.039 -6.147 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.235 1.626 -7.153 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.859 -0.012 -7.142 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.231 -0.204 -8.180 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.936 1.212 -8.934 1.00 0.00 H new ATOM 698 N ILE A 46 3.063 -2.054 -5.241 1.00 0.00 N ATOM 699 CA ILE A 46 3.522 -3.270 -4.595 1.00 0.00 C ATOM 700 C ILE A 46 3.407 -4.468 -5.530 1.00 0.00 C ATOM 701 O ILE A 46 2.479 -5.270 -5.418 1.00 0.00 O ATOM 702 CB ILE A 46 2.728 -3.558 -3.306 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.892 -2.408 -2.311 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.181 -4.872 -2.687 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.692 -2.213 -1.410 1.00 0.00 C ATOM 0 H ILE A 46 2.187 -2.155 -5.755 1.00 0.00 H new ATOM 0 HA ILE A 46 4.570 -3.114 -4.338 1.00 0.00 H new ATOM 0 HB ILE A 46 1.671 -3.644 -3.560 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.772 -2.594 -1.695 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.077 -1.485 -2.861 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.611 -5.061 -1.777 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.015 -5.684 -3.395 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.242 -4.813 -2.445 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.878 -1.381 -0.731 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.813 -1.996 -2.017 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.519 -3.121 -0.833 1.00 0.00 H new ATOM 717 N ASP A 47 4.355 -4.583 -6.452 1.00 0.00 N ATOM 718 CA ASP A 47 4.363 -5.684 -7.408 1.00 0.00 C ATOM 719 C ASP A 47 5.245 -6.827 -6.913 1.00 0.00 C ATOM 720 O ASP A 47 6.392 -6.965 -7.336 1.00 0.00 O ATOM 721 CB ASP A 47 4.852 -5.199 -8.773 1.00 0.00 C ATOM 722 CG ASP A 47 3.724 -5.060 -9.777 1.00 0.00 C ATOM 723 OD1 ASP A 47 3.371 -6.073 -10.417 1.00 0.00 O ATOM 724 OD2 ASP A 47 3.195 -3.939 -9.922 1.00 0.00 O ATOM 0 H ASP A 47 5.129 -3.927 -6.558 1.00 0.00 H new ATOM 0 HA ASP A 47 3.343 -6.054 -7.508 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.351 -4.237 -8.656 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.594 -5.898 -9.159 1.00 0.00 H new ATOM 729 N THR A 48 4.699 -7.641 -6.017 1.00 0.00 N ATOM 730 CA THR A 48 5.435 -8.772 -5.464 1.00 0.00 C ATOM 731 C THR A 48 5.036 -10.068 -6.159 1.00 0.00 C ATOM 732 O THR A 48 4.974 -10.132 -7.387 1.00 0.00 O ATOM 733 CB THR A 48 5.182 -8.885 -3.960 1.00 0.00 C ATOM 734 OG1 THR A 48 3.801 -9.049 -3.695 1.00 0.00 O ATOM 735 CG2 THR A 48 5.660 -7.679 -3.180 1.00 0.00 C ATOM 0 H THR A 48 3.750 -7.539 -5.658 1.00 0.00 H new ATOM 0 HA THR A 48 6.498 -8.602 -5.633 1.00 0.00 H new ATOM 0 HB THR A 48 5.752 -9.756 -3.636 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.660 -9.881 -3.196 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.450 -7.824 -2.120 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.733 -7.555 -3.324 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.141 -6.788 -3.534 1.00 0.00 H new ATOM 743 N TRP A 49 4.767 -11.102 -5.368 1.00 0.00 N ATOM 744 CA TRP A 49 4.376 -12.394 -5.910 1.00 0.00 C ATOM 745 C TRP A 49 2.869 -12.608 -5.792 1.00 0.00 C ATOM 746 O TRP A 49 2.249 -13.208 -6.670 1.00 0.00 O ATOM 747 CB TRP A 49 5.118 -13.516 -5.182 1.00 0.00 C ATOM 748 CG TRP A 49 5.327 -13.244 -3.724 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.224 -12.376 -3.172 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.626 -13.846 -2.631 1.00 0.00 C ATOM 751 NE1 TRP A 49 6.122 -12.401 -1.802 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.148 -13.296 -1.445 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.604 -14.798 -2.539 1.00 0.00 C ATOM 754 CZ2 TRP A 49 4.685 -13.665 -0.185 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.146 -15.164 -1.288 1.00 0.00 C ATOM 756 CH2 TRP A 49 3.685 -14.598 -0.126 1.00 0.00 C ATOM 0 H TRP A 49 4.813 -11.068 -4.350 1.00 0.00 H new ATOM 0 HA TRP A 49 4.642 -12.411 -6.967 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.558 -14.444 -5.294 1.00 0.00 H new ATOM 0 HB3 TRP A 49 6.087 -13.669 -5.658 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.913 -11.760 -3.730 1.00 0.00 H new ATOM 0 HE1 TRP A 49 6.681 -11.844 -1.156 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.181 -15.238 -3.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.100 -13.231 0.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.359 -15.899 -1.205 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.304 -14.904 0.837 1.00 0.00 H new ATOM 767 N ASN A 50 2.288 -12.121 -4.700 1.00 0.00 N ATOM 768 CA ASN A 50 0.858 -12.268 -4.468 1.00 0.00 C ATOM 769 C ASN A 50 0.150 -10.917 -4.480 1.00 0.00 C ATOM 770 O ASN A 50 -1.026 -10.827 -4.828 1.00 0.00 O ATOM 771 CB ASN A 50 0.614 -12.966 -3.132 1.00 0.00 C ATOM 772 CG ASN A 50 1.613 -12.548 -2.070 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.364 -11.490 -2.349 1.00 0.00 O flip ATOM 774 ND2 ASN A 50 1.707 -13.169 -1.011 1.00 0.00 N flip ATOM 0 H ASN A 50 2.786 -11.622 -3.963 1.00 0.00 H new ATOM 0 HA ASN A 50 0.449 -12.873 -5.277 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.395 -12.741 -2.786 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.669 -14.045 -3.274 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.109 -13.977 -0.839 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.383 -12.875 -0.306 1.00 0.00 H new ATOM 781 N VAL A 51 0.869 -9.868 -4.092 1.00 0.00 N ATOM 782 CA VAL A 51 0.295 -8.527 -4.053 1.00 0.00 C ATOM 783 C VAL A 51 0.686 -7.720 -5.285 1.00 0.00 C ATOM 784 O VAL A 51 1.819 -7.796 -5.757 1.00 0.00 O ATOM 785 CB VAL A 51 0.740 -7.763 -2.792 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.621 -6.263 -3.005 1.00 0.00 C ATOM 787 CG2 VAL A 51 -0.075 -8.205 -1.585 1.00 0.00 C ATOM 0 H VAL A 51 1.845 -9.920 -3.801 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.788 -8.650 -4.034 1.00 0.00 H new ATOM 0 HB VAL A 51 1.787 -7.996 -2.600 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.940 -5.741 -2.103 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.253 -5.963 -3.841 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.416 -6.008 -3.224 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.253 -7.655 -0.703 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -1.131 -8.004 -1.766 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.068 -9.273 -1.420 1.00 0.00 H new ATOM 797 N TYR A 52 -0.265 -6.948 -5.803 1.00 0.00 N ATOM 798 CA TYR A 52 -0.024 -6.126 -6.983 1.00 0.00 C ATOM 799 C TYR A 52 -0.696 -4.762 -6.846 1.00 0.00 C ATOM 800 O TYR A 52 -1.889 -4.619 -7.115 1.00 0.00 O ATOM 801 CB TYR A 52 -0.540 -6.837 -8.234 1.00 0.00 C ATOM 802 CG TYR A 52 -1.038 -5.894 -9.307 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.225 -4.880 -9.798 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.319 -6.019 -9.828 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.677 -4.016 -10.778 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.778 -5.160 -10.808 1.00 0.00 C ATOM 807 CZ TYR A 52 -1.953 -4.160 -11.280 1.00 0.00 C ATOM 808 OH TYR A 52 -2.406 -3.302 -12.255 1.00 0.00 O ATOM 0 H TYR A 52 -1.209 -6.875 -5.424 1.00 0.00 H new ATOM 0 HA TYR A 52 1.051 -5.972 -7.075 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.259 -7.453 -8.646 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.349 -7.511 -7.951 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.776 -4.765 -9.408 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.967 -6.801 -9.461 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -0.034 -3.232 -11.149 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.777 -5.271 -11.202 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.325 -3.540 -12.500 1.00 0.00 H new ATOM 818 N ASN A 53 0.078 -3.764 -6.432 1.00 0.00 N ATOM 819 CA ASN A 53 -0.443 -2.412 -6.265 1.00 0.00 C ATOM 820 C ASN A 53 0.086 -1.497 -7.364 1.00 0.00 C ATOM 821 O ASN A 53 1.284 -1.482 -7.646 1.00 0.00 O ATOM 822 CB ASN A 53 -0.059 -1.858 -4.892 1.00 0.00 C ATOM 823 CG ASN A 53 -0.793 -0.574 -4.561 1.00 0.00 C ATOM 824 OD1 ASN A 53 -2.013 -0.487 -4.705 1.00 0.00 O ATOM 825 ND2 ASN A 53 -0.053 0.434 -4.114 1.00 0.00 N ATOM 0 H ASN A 53 1.067 -3.866 -6.206 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.530 -2.452 -6.336 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.276 -2.605 -4.128 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.015 -1.677 -4.864 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -0.493 1.323 -3.875 1.00 0.00 H new ATOM 0 HD22 ASN A 53 0.955 0.319 -4.009 1.00 0.00 H new ATOM 832 N LYS A 54 -0.811 -0.739 -7.986 1.00 0.00 N ATOM 833 CA LYS A 54 -0.423 0.171 -9.058 1.00 0.00 C ATOM 834 C LYS A 54 -1.079 1.537 -8.892 1.00 0.00 C ATOM 835 O LYS A 54 -2.295 1.639 -8.726 1.00 0.00 O ATOM 836 CB LYS A 54 -0.797 -0.420 -10.418 1.00 0.00 C ATOM 837 CG LYS A 54 -0.786 0.599 -11.546 1.00 0.00 C ATOM 838 CD LYS A 54 -1.911 0.347 -12.535 1.00 0.00 C ATOM 839 CE LYS A 54 -1.536 -0.727 -13.543 1.00 0.00 C ATOM 840 NZ LYS A 54 -0.066 -0.780 -13.777 1.00 0.00 N ATOM 0 H LYS A 54 -1.807 -0.736 -7.768 1.00 0.00 H new ATOM 0 HA LYS A 54 0.658 0.302 -9.006 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.102 -1.224 -10.659 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.790 -0.865 -10.351 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.882 1.603 -11.132 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.172 0.559 -12.065 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.809 0.045 -11.997 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.150 1.272 -13.059 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.882 -1.697 -13.186 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.047 -0.534 -14.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.132 -1.374 -14.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 0.294 0.181 -13.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.404 -1.185 -12.942 1.00 0.00 H new ATOM 854 N CYS A 55 -0.263 2.586 -8.939 1.00 0.00 N ATOM 855 CA CYS A 55 -0.751 3.946 -8.797 1.00 0.00 C ATOM 856 C CYS A 55 -0.856 4.629 -10.159 1.00 0.00 C ATOM 857 O CYS A 55 -0.093 4.326 -11.075 1.00 0.00 O ATOM 858 CB CYS A 55 0.187 4.737 -7.889 1.00 0.00 C ATOM 859 SG CYS A 55 1.032 3.721 -6.635 1.00 0.00 S ATOM 0 H CYS A 55 0.745 2.515 -9.075 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.745 3.914 -8.352 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.937 5.236 -8.504 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.383 5.518 -7.386 1.00 0.00 H new ATOM 864 N CYS A 56 -1.805 5.552 -10.284 1.00 0.00 N ATOM 865 CA CYS A 56 -2.006 6.276 -11.534 1.00 0.00 C ATOM 866 C CYS A 56 -2.228 7.763 -11.274 1.00 0.00 C ATOM 867 O CYS A 56 -2.573 8.164 -10.163 1.00 0.00 O ATOM 868 CB CYS A 56 -3.195 5.697 -12.299 1.00 0.00 C ATOM 869 SG CYS A 56 -2.760 4.985 -13.919 1.00 0.00 S ATOM 0 H CYS A 56 -2.446 5.816 -9.536 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.105 6.162 -12.138 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.665 4.925 -11.689 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.936 6.483 -12.446 1.00 0.00 H new ATOM 874 N THR A 57 -2.027 8.575 -12.307 1.00 0.00 N ATOM 875 CA THR A 57 -2.204 10.018 -12.191 1.00 0.00 C ATOM 876 C THR A 57 -3.284 10.514 -13.147 1.00 0.00 C ATOM 877 O THR A 57 -3.450 11.719 -13.340 1.00 0.00 O ATOM 878 CB THR A 57 -0.885 10.739 -12.474 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.614 10.760 -13.863 1.00 0.00 O ATOM 880 CG2 THR A 57 0.303 10.107 -11.782 1.00 0.00 C ATOM 0 H THR A 57 -1.742 8.258 -13.234 1.00 0.00 H new ATOM 0 HA THR A 57 -2.519 10.239 -11.171 1.00 0.00 H new ATOM 0 HB THR A 57 -1.017 11.748 -12.083 1.00 0.00 H new ATOM 0 HG1 THR A 57 0.233 11.227 -14.024 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.206 10.667 -12.025 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.146 10.122 -10.703 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.414 9.076 -12.118 1.00 0.00 H new ATOM 888 N THR A 58 -4.016 9.579 -13.744 1.00 0.00 N ATOM 889 CA THR A 58 -5.080 9.923 -14.679 1.00 0.00 C ATOM 890 C THR A 58 -6.451 9.683 -14.055 1.00 0.00 C ATOM 891 O THR A 58 -6.578 9.578 -12.835 1.00 0.00 O ATOM 892 CB THR A 58 -4.942 9.106 -15.965 1.00 0.00 C ATOM 893 OG1 THR A 58 -4.853 7.723 -15.672 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.726 9.480 -16.783 1.00 0.00 C ATOM 0 H THR A 58 -3.892 8.577 -13.597 1.00 0.00 H new ATOM 0 HA THR A 58 -4.990 10.982 -14.919 1.00 0.00 H new ATOM 0 HB THR A 58 -5.835 9.330 -16.548 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.969 7.524 -15.300 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.688 8.863 -17.681 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.787 10.531 -17.067 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.825 9.316 -16.192 1.00 0.00 H new ATOM 902 N ASN A 59 -7.473 9.598 -14.899 1.00 0.00 N ATOM 903 CA ASN A 59 -8.835 9.370 -14.429 1.00 0.00 C ATOM 904 C ASN A 59 -9.122 7.878 -14.294 1.00 0.00 C ATOM 905 O ASN A 59 -8.444 7.048 -14.900 1.00 0.00 O ATOM 906 CB ASN A 59 -9.842 10.010 -15.386 1.00 0.00 C ATOM 907 CG ASN A 59 -11.152 10.349 -14.704 1.00 0.00 C ATOM 908 OD1 ASN A 59 -11.308 10.150 -13.499 1.00 0.00 O ATOM 909 ND2 ASN A 59 -12.104 10.865 -15.474 1.00 0.00 N ATOM 0 H ASN A 59 -7.385 9.683 -15.912 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.935 9.831 -13.446 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.411 10.917 -15.810 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.033 9.330 -16.216 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -13.007 11.113 -15.071 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.931 11.013 -16.468 1.00 0.00 H new ATOM 916 N LEU A 60 -10.130 7.546 -13.495 1.00 0.00 N ATOM 917 CA LEU A 60 -10.509 6.155 -13.279 1.00 0.00 C ATOM 918 C LEU A 60 -9.431 5.209 -13.798 1.00 0.00 C ATOM 919 O LEU A 60 -9.716 4.287 -14.563 1.00 0.00 O ATOM 920 CB LEU A 60 -11.842 5.857 -13.969 1.00 0.00 C ATOM 921 CG LEU A 60 -12.944 6.889 -13.722 1.00 0.00 C ATOM 922 CD1 LEU A 60 -13.948 6.881 -14.864 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.639 6.617 -12.396 1.00 0.00 C ATOM 0 H LEU A 60 -10.700 8.222 -12.986 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.618 5.996 -12.206 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.669 5.782 -15.043 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.197 4.882 -13.635 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.487 7.878 -13.675 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.724 7.621 -14.671 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.440 7.123 -15.797 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.401 5.893 -14.944 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.420 7.360 -12.235 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -14.083 5.622 -12.415 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.912 6.674 -11.586 1.00 0.00 H new ATOM 935 N CYS A 61 -8.193 5.444 -13.377 1.00 0.00 N ATOM 936 CA CYS A 61 -7.072 4.613 -13.799 1.00 0.00 C ATOM 937 C CYS A 61 -7.008 3.328 -12.978 1.00 0.00 C ATOM 938 O CYS A 61 -6.173 2.460 -13.229 1.00 0.00 O ATOM 939 CB CYS A 61 -5.757 5.384 -13.661 1.00 0.00 C ATOM 940 SG CYS A 61 -4.519 4.974 -14.934 1.00 0.00 S ATOM 0 H CYS A 61 -7.941 6.203 -12.744 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.223 4.349 -14.846 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.968 6.452 -13.705 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.332 5.183 -12.678 1.00 0.00 H new ATOM 945 N ASN A 62 -7.897 3.216 -11.996 1.00 0.00 N ATOM 946 CA ASN A 62 -7.942 2.038 -11.138 1.00 0.00 C ATOM 947 C ASN A 62 -9.272 1.306 -11.289 1.00 0.00 C ATOM 948 O ASN A 62 -10.105 1.319 -10.383 1.00 0.00 O ATOM 949 CB ASN A 62 -7.729 2.438 -9.677 1.00 0.00 C ATOM 950 CG ASN A 62 -8.413 1.489 -8.712 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.375 0.271 -8.889 1.00 0.00 O ATOM 952 ND2 ASN A 62 -9.042 2.044 -7.683 1.00 0.00 N ATOM 0 H ASN A 62 -8.595 3.926 -11.775 1.00 0.00 H new ATOM 0 HA ASN A 62 -7.141 1.365 -11.444 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.661 2.463 -9.462 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -8.109 3.447 -9.520 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.519 1.456 -7.000 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -9.048 3.058 -7.576 1.00 0.00 H new ATOM 959 N THR A 63 -9.464 0.668 -12.439 1.00 0.00 N ATOM 960 CA THR A 63 -10.692 -0.070 -12.708 1.00 0.00 C ATOM 961 C THR A 63 -10.385 -1.430 -13.326 1.00 0.00 C ATOM 962 O THR A 63 -9.236 -1.629 -13.774 1.00 0.00 O ATOM 963 CB THR A 63 -11.602 0.735 -13.639 1.00 0.00 C ATOM 964 OG1 THR A 63 -12.743 1.205 -12.942 1.00 0.00 O ATOM 965 CG2 THR A 63 -12.089 -0.053 -14.836 1.00 0.00 C ATOM 966 OXT THR A 63 -11.295 -2.285 -13.355 1.00 0.00 O ATOM 0 H THR A 63 -8.785 0.647 -13.199 1.00 0.00 H new ATOM 0 HA THR A 63 -11.206 -0.231 -11.760 1.00 0.00 H new ATOM 0 HB THR A 63 -10.987 1.561 -13.996 1.00 0.00 H new ATOM 0 HG1 THR A 63 -12.675 0.956 -11.997 1.00 0.00 H new ATOM 0 HG21 THR A 63 -12.728 0.579 -15.452 1.00 0.00 H new ATOM 0 HG22 THR A 63 -11.234 -0.387 -15.424 1.00 0.00 H new ATOM 0 HG23 THR A 63 -12.656 -0.920 -14.495 1.00 0.00 H new