USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=25 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 126:sc= 0.324 USER MOD Set 1.2: A 50 ASN :FLIP amide:sc= -13.9! C(o=-22!,f=-14!) USER MOD Single : A 1 MET CE :methyl 168:sc= -10.2! (180deg=-11.9!) USER MOD Single : A 1 MET N :NH3+ -118:sc= 0.0907 (180deg=0) USER MOD Single : A 4 TYR OH : rot 130:sc= -0.353 USER MOD Single : A 9 SER OG : rot -40:sc= 1.1 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -1.08 F(o=-2.7!,f=-1.1) USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= 1.01 (180deg=0.974) USER MOD Single : A 16 THR OG1 : rot -31:sc= 1.12 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= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN :FLIP amide:sc= -6.24! C(o=-9.1!,f=-6.2!) USER MOD Single : A 30 LYS NZ :NH3+ 154:sc= -0.275 (180deg=-0.968) USER MOD Single : A 32 SER OG : rot -27:sc= 0.959 USER MOD Single : A 33 ASN :FLIP amide:sc= -0.206 F(o=-0.85,f=-0.21) USER MOD Single : A 41 LYS NZ :NH3+ 135:sc= -3.03! (180deg=-6.31!) USER MOD Single : A 42 THR OG1 : rot 180:sc= -1.01! USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN :FLIP amide:sc= -18.5! C(o=-24!,f=-19!) USER MOD Single : A 54 LYS NZ :NH3+ -127:sc= 0.171 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -2.77! USER MOD Single : A 59 ASN : amide:sc= -5.73! C(o=-5.7!,f=-9.9!) USER MOD Single : A 62 ASN : amide:sc= -6.47! C(o=-6.5!,f=-8.5!) USER MOD Single : A 63 THR OG1 : rot 180:sc=0.000216 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.409 14.694 -9.101 1.00 0.00 N ATOM 2 CA MET A 1 -9.515 13.462 -9.924 1.00 0.00 C ATOM 3 C MET A 1 -10.463 12.451 -9.283 1.00 0.00 C ATOM 4 O MET A 1 -10.813 12.573 -8.110 1.00 0.00 O ATOM 5 CB MET A 1 -8.119 12.855 -10.074 1.00 0.00 C ATOM 6 CG MET A 1 -8.057 11.710 -11.072 1.00 0.00 C ATOM 7 SD MET A 1 -6.472 10.850 -11.044 1.00 0.00 S ATOM 8 CE MET A 1 -6.352 10.421 -9.310 1.00 0.00 C ATOM 0 H1 MET A 1 -9.754 15.508 -9.649 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.983 14.587 -8.240 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.415 14.851 -8.837 1.00 0.00 H new ATOM 0 HA MET A 1 -9.921 13.718 -10.903 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.424 13.635 -10.385 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.781 12.497 -9.101 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.855 11.000 -10.855 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.239 12.097 -12.075 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.541 9.707 -9.167 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.152 11.319 -8.726 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.290 9.975 -8.980 1.00 0.00 H new ATOM 20 N GLU A 2 -10.874 11.457 -10.063 1.00 0.00 N ATOM 21 CA GLU A 2 -11.781 10.426 -9.571 1.00 0.00 C ATOM 22 C GLU A 2 -11.179 9.037 -9.760 1.00 0.00 C ATOM 23 O GLU A 2 -10.749 8.681 -10.856 1.00 0.00 O ATOM 24 CB GLU A 2 -13.125 10.513 -10.295 1.00 0.00 C ATOM 25 CG GLU A 2 -14.316 10.171 -9.414 1.00 0.00 C ATOM 26 CD GLU A 2 -15.540 11.004 -9.741 1.00 0.00 C ATOM 27 OE1 GLU A 2 -15.850 11.159 -10.940 1.00 0.00 O ATOM 28 OE2 GLU A 2 -16.190 11.500 -8.796 1.00 0.00 O ATOM 0 H GLU A 2 -10.594 11.343 -11.037 1.00 0.00 H new ATOM 0 HA GLU A 2 -11.938 10.593 -8.505 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.252 11.522 -10.687 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.111 9.838 -11.151 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.558 9.115 -9.530 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.046 10.323 -8.369 1.00 0.00 H new ATOM 35 N CYS A 3 -11.155 8.256 -8.685 1.00 0.00 N ATOM 36 CA CYS A 3 -10.608 6.906 -8.734 1.00 0.00 C ATOM 37 C CYS A 3 -11.728 5.870 -8.758 1.00 0.00 C ATOM 38 O CYS A 3 -12.908 6.220 -8.775 1.00 0.00 O ATOM 39 CB CYS A 3 -9.694 6.656 -7.533 1.00 0.00 C ATOM 40 SG CYS A 3 -8.237 7.751 -7.463 1.00 0.00 S ATOM 0 H CYS A 3 -11.508 8.535 -7.770 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.024 6.810 -9.650 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.273 6.781 -6.618 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.355 5.620 -7.557 1.00 0.00 H new ATOM 45 N TYR A 4 -11.351 4.596 -8.759 1.00 0.00 N ATOM 46 CA TYR A 4 -12.328 3.514 -8.781 1.00 0.00 C ATOM 47 C TYR A 4 -12.128 2.568 -7.601 1.00 0.00 C ATOM 48 O TYR A 4 -11.189 1.773 -7.580 1.00 0.00 O ATOM 49 CB TYR A 4 -12.234 2.736 -10.095 1.00 0.00 C ATOM 50 CG TYR A 4 -13.554 2.623 -10.823 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.306 3.753 -11.116 1.00 0.00 C ATOM 52 CD2 TYR A 4 -14.048 1.385 -11.216 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.514 3.654 -11.779 1.00 0.00 C ATOM 54 CE2 TYR A 4 -15.256 1.278 -11.880 1.00 0.00 C ATOM 55 CZ TYR A 4 -15.984 2.414 -12.159 1.00 0.00 C ATOM 56 OH TYR A 4 -17.188 2.312 -12.819 1.00 0.00 O ATOM 0 H TYR A 4 -10.379 4.288 -8.745 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.320 3.958 -8.700 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.509 3.224 -10.746 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.854 1.735 -9.889 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.940 4.725 -10.821 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.480 0.493 -10.999 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.087 4.543 -11.999 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.627 0.309 -12.179 1.00 0.00 H new ATOM 0 HH TYR A 4 -17.075 1.762 -13.622 1.00 0.00 H new ATOM 66 N ARG A 5 -13.023 2.663 -6.624 1.00 0.00 N ATOM 67 CA ARG A 5 -12.957 1.819 -5.437 1.00 0.00 C ATOM 68 C ARG A 5 -13.904 0.630 -5.568 1.00 0.00 C ATOM 69 O ARG A 5 -14.805 0.632 -6.406 1.00 0.00 O ATOM 70 CB ARG A 5 -13.314 2.631 -4.192 1.00 0.00 C ATOM 71 CG ARG A 5 -14.731 3.183 -4.215 1.00 0.00 C ATOM 72 CD ARG A 5 -14.936 4.245 -3.146 1.00 0.00 C ATOM 73 NE ARG A 5 -15.662 5.404 -3.658 1.00 0.00 N ATOM 74 CZ ARG A 5 -16.632 6.019 -2.989 1.00 0.00 C ATOM 75 NH1 ARG A 5 -16.990 5.586 -1.787 1.00 0.00 N ATOM 76 NH2 ARG A 5 -17.247 7.067 -3.520 1.00 0.00 N ATOM 0 H ARG A 5 -13.805 3.318 -6.631 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.938 1.444 -5.340 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.192 2.002 -3.310 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.611 3.459 -4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.940 3.609 -5.196 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.441 2.370 -4.062 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.485 3.815 -2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.967 4.565 -2.762 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.411 5.761 -4.580 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.521 4.780 -1.375 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.735 6.059 -1.275 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.976 7.403 -4.444 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.991 7.537 -3.004 1.00 0.00 H new ATOM 90 N CYS A 6 -13.696 -0.383 -4.734 1.00 0.00 N ATOM 91 CA CYS A 6 -14.534 -1.575 -4.757 1.00 0.00 C ATOM 92 C CYS A 6 -15.457 -1.615 -3.543 1.00 0.00 C ATOM 93 O CYS A 6 -14.998 -1.714 -2.405 1.00 0.00 O ATOM 94 CB CYS A 6 -13.668 -2.834 -4.797 1.00 0.00 C ATOM 95 SG CYS A 6 -14.526 -4.308 -5.437 1.00 0.00 S ATOM 0 H CYS A 6 -12.954 -0.402 -4.034 1.00 0.00 H new ATOM 0 HA CYS A 6 -15.149 -1.538 -5.657 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.792 -2.640 -5.416 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.307 -3.046 -3.791 1.00 0.00 H new ATOM 100 N GLY A 7 -16.759 -1.536 -3.795 1.00 0.00 N ATOM 101 CA GLY A 7 -17.726 -1.565 -2.713 1.00 0.00 C ATOM 102 C GLY A 7 -17.787 -2.915 -2.025 1.00 0.00 C ATOM 103 O GLY A 7 -16.817 -3.675 -2.046 1.00 0.00 O ATOM 0 H GLY A 7 -17.162 -1.452 -4.728 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.470 -0.799 -1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.712 -1.315 -3.105 1.00 0.00 H new ATOM 107 N VAL A 8 -18.928 -3.216 -1.416 1.00 0.00 N ATOM 108 CA VAL A 8 -19.111 -4.483 -0.720 1.00 0.00 C ATOM 109 C VAL A 8 -19.653 -5.552 -1.663 1.00 0.00 C ATOM 110 O VAL A 8 -19.393 -6.742 -1.483 1.00 0.00 O ATOM 111 CB VAL A 8 -20.071 -4.334 0.475 1.00 0.00 C ATOM 112 CG1 VAL A 8 -21.500 -4.137 -0.008 1.00 0.00 C ATOM 113 CG2 VAL A 8 -19.971 -5.542 1.394 1.00 0.00 C ATOM 0 H VAL A 8 -19.740 -2.599 -1.390 1.00 0.00 H new ATOM 0 HA VAL A 8 -18.131 -4.788 -0.352 1.00 0.00 H new ATOM 0 HB VAL A 8 -19.780 -3.450 1.043 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -22.163 -4.034 0.851 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -21.556 -3.237 -0.620 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -21.806 -4.999 -0.601 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -20.656 -5.419 2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -20.233 -6.443 0.840 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -18.951 -5.631 1.769 1.00 0.00 H new ATOM 123 N SER A 9 -20.407 -5.120 -2.667 1.00 0.00 N ATOM 124 CA SER A 9 -20.987 -6.039 -3.638 1.00 0.00 C ATOM 125 C SER A 9 -20.665 -5.597 -5.063 1.00 0.00 C ATOM 126 O SER A 9 -21.182 -6.159 -6.029 1.00 0.00 O ATOM 127 CB SER A 9 -22.502 -6.125 -3.449 1.00 0.00 C ATOM 128 OG SER A 9 -23.096 -6.941 -4.445 1.00 0.00 O ATOM 0 H SER A 9 -20.631 -4.138 -2.830 1.00 0.00 H new ATOM 0 HA SER A 9 -20.551 -7.025 -3.474 1.00 0.00 H new ATOM 0 HB2 SER A 9 -22.726 -6.530 -2.462 1.00 0.00 H new ATOM 0 HB3 SER A 9 -22.934 -5.125 -3.489 1.00 0.00 H new ATOM 0 HG SER A 9 -22.664 -6.771 -5.308 1.00 0.00 H new ATOM 134 N GLY A 10 -19.808 -4.588 -5.185 1.00 0.00 N ATOM 135 CA GLY A 10 -19.434 -4.090 -6.494 1.00 0.00 C ATOM 136 C GLY A 10 -17.985 -3.646 -6.556 1.00 0.00 C ATOM 137 O GLY A 10 -17.340 -3.466 -5.523 1.00 0.00 O ATOM 0 H GLY A 10 -19.367 -4.107 -4.401 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.604 -4.869 -7.237 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.079 -3.252 -6.758 1.00 0.00 H new ATOM 141 N CYS A 11 -17.476 -3.468 -7.769 1.00 0.00 N ATOM 142 CA CYS A 11 -16.095 -3.041 -7.966 1.00 0.00 C ATOM 143 C CYS A 11 -16.014 -1.938 -9.016 1.00 0.00 C ATOM 144 O CYS A 11 -14.984 -1.764 -9.668 1.00 0.00 O ATOM 145 CB CYS A 11 -15.229 -4.229 -8.389 1.00 0.00 C ATOM 146 SG CYS A 11 -13.785 -4.519 -7.315 1.00 0.00 S ATOM 0 H CYS A 11 -17.999 -3.613 -8.633 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.722 -2.647 -7.021 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -15.845 -5.128 -8.401 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -14.882 -4.067 -9.410 1.00 0.00 H new ATOM 151 N HIS A 12 -17.107 -1.199 -9.180 1.00 0.00 N ATOM 152 CA HIS A 12 -17.159 -0.119 -10.155 1.00 0.00 C ATOM 153 C HIS A 12 -17.693 1.165 -9.527 1.00 0.00 C ATOM 154 O HIS A 12 -18.605 1.795 -10.063 1.00 0.00 O ATOM 155 CB HIS A 12 -18.036 -0.521 -11.341 1.00 0.00 C ATOM 156 CG HIS A 12 -17.437 -1.596 -12.192 1.00 0.00 C ATOM 157 ND1 HIS A 12 -16.324 -1.598 -12.964 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 -17.989 -2.854 -12.316 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 -16.228 -2.843 -13.535 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 -17.243 -3.581 -13.128 1.00 0.00 N flip ATOM 0 H HIS A 12 -17.968 -1.330 -8.649 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.144 0.068 -10.504 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -19.003 -0.860 -10.969 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -18.223 0.358 -11.958 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -18.890 -3.192 -11.826 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -15.448 -3.166 -14.208 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -17.421 -4.549 -13.395 1.00 0.00 H new ATOM 169 N LEU A 13 -17.121 1.548 -8.392 1.00 0.00 N ATOM 170 CA LEU A 13 -17.538 2.753 -7.694 1.00 0.00 C ATOM 171 C LEU A 13 -16.586 3.908 -7.991 1.00 0.00 C ATOM 172 O LEU A 13 -15.372 3.777 -7.840 1.00 0.00 O ATOM 173 CB LEU A 13 -17.584 2.492 -6.191 1.00 0.00 C ATOM 174 CG LEU A 13 -18.652 1.499 -5.737 1.00 0.00 C ATOM 175 CD1 LEU A 13 -18.011 0.191 -5.297 1.00 0.00 C ATOM 176 CD2 LEU A 13 -19.486 2.091 -4.613 1.00 0.00 C ATOM 0 H LEU A 13 -16.365 1.038 -7.936 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.533 3.028 -8.044 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.609 2.124 -5.872 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.750 3.440 -5.679 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.311 1.291 -6.580 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.787 -0.505 -4.977 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.457 -0.241 -6.130 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -17.329 0.381 -4.468 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -20.242 1.370 -4.302 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -18.841 2.328 -3.767 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.974 3.001 -4.963 1.00 0.00 H new ATOM 188 N LYS A 14 -17.142 5.037 -8.414 1.00 0.00 N ATOM 189 CA LYS A 14 -16.343 6.209 -8.730 1.00 0.00 C ATOM 190 C LYS A 14 -16.362 7.204 -7.575 1.00 0.00 C ATOM 191 O LYS A 14 -17.418 7.716 -7.203 1.00 0.00 O ATOM 192 CB LYS A 14 -16.876 6.872 -9.999 1.00 0.00 C ATOM 193 CG LYS A 14 -16.959 8.383 -9.901 1.00 0.00 C ATOM 194 CD LYS A 14 -18.217 8.917 -10.564 1.00 0.00 C ATOM 195 CE LYS A 14 -18.077 8.957 -12.078 1.00 0.00 C ATOM 196 NZ LYS A 14 -18.009 10.353 -12.592 1.00 0.00 N ATOM 0 H LYS A 14 -18.146 5.163 -8.546 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.313 5.892 -8.893 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.233 6.605 -10.837 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -17.867 6.475 -10.219 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -16.944 8.682 -8.853 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.082 8.828 -10.371 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.066 8.290 -10.293 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.429 9.919 -10.191 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -17.178 8.417 -12.374 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -18.923 8.443 -12.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -17.796 10.338 -13.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -18.923 10.825 -12.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -17.261 10.872 -12.089 1.00 0.00 H new ATOM 210 N ILE A 15 -15.190 7.471 -7.008 1.00 0.00 N ATOM 211 CA ILE A 15 -15.079 8.402 -5.892 1.00 0.00 C ATOM 212 C ILE A 15 -14.149 9.561 -6.230 1.00 0.00 C ATOM 213 O ILE A 15 -13.195 9.404 -6.990 1.00 0.00 O ATOM 214 CB ILE A 15 -14.563 7.698 -4.622 1.00 0.00 C ATOM 215 CG1 ILE A 15 -14.049 8.727 -3.614 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.470 6.701 -4.976 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.297 8.112 -2.454 1.00 0.00 C ATOM 0 H ILE A 15 -14.306 7.057 -7.303 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.081 8.788 -5.704 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.389 7.153 -4.165 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.395 9.432 -4.128 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -14.893 9.298 -3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.116 6.212 -4.069 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.869 5.952 -5.660 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.641 7.224 -5.453 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.962 8.900 -1.779 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.954 7.428 -1.916 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.433 7.564 -2.830 1.00 0.00 H new ATOM 229 N THR A 16 -14.436 10.727 -5.659 1.00 0.00 N ATOM 230 CA THR A 16 -13.625 11.914 -5.899 1.00 0.00 C ATOM 231 C THR A 16 -12.585 12.094 -4.797 1.00 0.00 C ATOM 232 O THR A 16 -12.903 12.014 -3.611 1.00 0.00 O ATOM 233 CB THR A 16 -14.513 13.156 -5.985 1.00 0.00 C ATOM 234 OG1 THR A 16 -15.603 12.933 -6.862 1.00 0.00 O ATOM 235 CG2 THR A 16 -13.778 14.387 -6.470 1.00 0.00 C ATOM 0 H THR A 16 -15.223 10.874 -5.028 1.00 0.00 H new ATOM 0 HA THR A 16 -13.105 11.782 -6.848 1.00 0.00 H new ATOM 0 HB THR A 16 -14.856 13.336 -4.966 1.00 0.00 H new ATOM 0 HG1 THR A 16 -15.335 12.304 -7.564 1.00 0.00 H new ATOM 0 HG21 THR A 16 -14.467 15.231 -6.507 1.00 0.00 H new ATOM 0 HG22 THR A 16 -12.961 14.616 -5.786 1.00 0.00 H new ATOM 0 HG23 THR A 16 -13.376 14.202 -7.466 1.00 0.00 H new ATOM 243 N CYS A 17 -11.342 12.338 -5.198 1.00 0.00 N ATOM 244 CA CYS A 17 -10.255 12.531 -4.245 1.00 0.00 C ATOM 245 C CYS A 17 -10.240 13.963 -3.720 1.00 0.00 C ATOM 246 O CYS A 17 -10.739 14.879 -4.372 1.00 0.00 O ATOM 247 CB CYS A 17 -8.912 12.201 -4.898 1.00 0.00 C ATOM 248 SG CYS A 17 -9.012 10.944 -6.214 1.00 0.00 S ATOM 0 H CYS A 17 -11.062 12.407 -6.176 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.418 11.857 -3.404 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.489 13.115 -5.315 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.222 11.852 -4.129 1.00 0.00 H new ATOM 253 N SER A 18 -9.661 14.147 -2.538 1.00 0.00 N ATOM 254 CA SER A 18 -9.580 15.467 -1.925 1.00 0.00 C ATOM 255 C SER A 18 -8.342 16.215 -2.409 1.00 0.00 C ATOM 256 O SER A 18 -7.470 15.637 -3.058 1.00 0.00 O ATOM 257 CB SER A 18 -9.551 15.344 -0.400 1.00 0.00 C ATOM 258 OG SER A 18 -10.740 14.747 0.086 1.00 0.00 O ATOM 0 H SER A 18 -9.241 13.399 -1.986 1.00 0.00 H new ATOM 0 HA SER A 18 -10.464 16.032 -2.220 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.691 14.748 -0.096 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.428 16.331 0.045 1.00 0.00 H new ATOM 0 HG SER A 18 -10.696 14.678 1.063 1.00 0.00 H new ATOM 264 N ALA A 19 -8.269 17.503 -2.087 1.00 0.00 N ATOM 265 CA ALA A 19 -7.136 18.327 -2.488 1.00 0.00 C ATOM 266 C ALA A 19 -5.822 17.718 -2.008 1.00 0.00 C ATOM 267 O ALA A 19 -4.749 18.066 -2.499 1.00 0.00 O ATOM 268 CB ALA A 19 -7.294 19.741 -1.949 1.00 0.00 C ATOM 0 H ALA A 19 -8.981 17.998 -1.550 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.113 18.368 -3.577 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.440 20.345 -2.256 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.210 20.180 -2.343 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.345 19.712 -0.861 1.00 0.00 H new ATOM 274 N GLU A 20 -5.919 16.807 -1.046 1.00 0.00 N ATOM 275 CA GLU A 20 -4.741 16.145 -0.499 1.00 0.00 C ATOM 276 C GLU A 20 -4.373 14.919 -1.328 1.00 0.00 C ATOM 277 O GLU A 20 -3.195 14.638 -1.550 1.00 0.00 O ATOM 278 CB GLU A 20 -4.988 15.736 0.954 1.00 0.00 C ATOM 279 CG GLU A 20 -3.920 16.229 1.917 1.00 0.00 C ATOM 280 CD GLU A 20 -3.046 15.107 2.440 1.00 0.00 C ATOM 281 OE1 GLU A 20 -3.135 13.983 1.901 1.00 0.00 O ATOM 282 OE2 GLU A 20 -2.271 15.350 3.390 1.00 0.00 O ATOM 0 H GLU A 20 -6.801 16.510 -0.629 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.910 16.849 -0.535 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.957 16.122 1.271 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.043 14.649 1.012 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.295 16.967 1.414 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.398 16.734 2.756 1.00 0.00 H new ATOM 289 N GLU A 21 -5.389 14.192 -1.781 1.00 0.00 N ATOM 290 CA GLU A 21 -5.174 12.995 -2.584 1.00 0.00 C ATOM 291 C GLU A 21 -5.555 13.240 -4.041 1.00 0.00 C ATOM 292 O GLU A 21 -6.670 13.665 -4.339 1.00 0.00 O ATOM 293 CB GLU A 21 -5.984 11.827 -2.024 1.00 0.00 C ATOM 294 CG GLU A 21 -6.645 12.129 -0.689 1.00 0.00 C ATOM 295 CD GLU A 21 -7.854 11.252 -0.425 1.00 0.00 C ATOM 296 OE1 GLU A 21 -7.813 10.060 -0.794 1.00 0.00 O ATOM 297 OE2 GLU A 21 -8.839 11.758 0.153 1.00 0.00 O ATOM 0 H GLU A 21 -6.370 14.411 -1.605 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.114 12.746 -2.541 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.752 11.550 -2.746 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.329 10.964 -1.908 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.918 11.990 0.112 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.948 13.176 -0.666 1.00 0.00 H new ATOM 304 N THR A 22 -4.621 12.960 -4.943 1.00 0.00 N ATOM 305 CA THR A 22 -4.855 13.144 -6.370 1.00 0.00 C ATOM 306 C THR A 22 -4.365 11.930 -7.151 1.00 0.00 C ATOM 307 O THR A 22 -4.328 11.943 -8.382 1.00 0.00 O ATOM 308 CB THR A 22 -4.150 14.405 -6.868 1.00 0.00 C ATOM 309 OG1 THR A 22 -2.751 14.313 -6.662 1.00 0.00 O ATOM 310 CG2 THR A 22 -4.631 15.669 -6.188 1.00 0.00 C ATOM 0 H THR A 22 -3.694 12.604 -4.711 1.00 0.00 H new ATOM 0 HA THR A 22 -5.927 13.255 -6.530 1.00 0.00 H new ATOM 0 HB THR A 22 -4.390 14.469 -7.929 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.318 15.129 -6.989 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.090 16.526 -6.588 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.698 15.797 -6.370 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.452 15.596 -5.115 1.00 0.00 H new ATOM 318 N PHE A 23 -3.985 10.884 -6.424 1.00 0.00 N ATOM 319 CA PHE A 23 -3.491 9.662 -7.038 1.00 0.00 C ATOM 320 C PHE A 23 -4.526 8.545 -6.944 1.00 0.00 C ATOM 321 O PHE A 23 -5.368 8.538 -6.046 1.00 0.00 O ATOM 322 CB PHE A 23 -2.197 9.226 -6.353 1.00 0.00 C ATOM 323 CG PHE A 23 -0.960 9.814 -6.968 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.765 11.186 -6.989 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.011 8.995 -7.522 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.374 11.730 -7.551 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.152 9.533 -8.086 1.00 0.00 C ATOM 328 CZ PHE A 23 1.333 10.903 -8.101 1.00 0.00 C ATOM 0 H PHE A 23 -4.011 10.861 -5.405 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.298 9.862 -8.092 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.239 9.510 -5.302 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.127 8.139 -6.387 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.512 11.838 -6.561 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.126 7.924 -7.513 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.514 12.801 -7.560 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.901 8.884 -8.514 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.223 11.326 -8.542 1.00 0.00 H new ATOM 338 N CYS A 24 -4.452 7.599 -7.875 1.00 0.00 N ATOM 339 CA CYS A 24 -5.373 6.472 -7.900 1.00 0.00 C ATOM 340 C CYS A 24 -4.614 5.164 -7.705 1.00 0.00 C ATOM 341 O CYS A 24 -3.989 4.655 -8.636 1.00 0.00 O ATOM 342 CB CYS A 24 -6.136 6.441 -9.224 1.00 0.00 C ATOM 343 SG CYS A 24 -7.477 7.670 -9.345 1.00 0.00 S ATOM 0 H CYS A 24 -3.760 7.592 -8.624 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.087 6.589 -7.085 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.432 6.607 -10.040 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.557 5.446 -9.364 1.00 0.00 H new ATOM 348 N TYR A 25 -4.663 4.630 -6.490 1.00 0.00 N ATOM 349 CA TYR A 25 -3.968 3.388 -6.178 1.00 0.00 C ATOM 350 C TYR A 25 -4.931 2.208 -6.108 1.00 0.00 C ATOM 351 O TYR A 25 -5.987 2.287 -5.477 1.00 0.00 O ATOM 352 CB TYR A 25 -3.214 3.523 -4.854 1.00 0.00 C ATOM 353 CG TYR A 25 -4.076 3.275 -3.636 1.00 0.00 C ATOM 354 CD1 TYR A 25 -5.325 3.870 -3.513 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.639 2.449 -2.609 1.00 0.00 C ATOM 356 CE1 TYR A 25 -6.115 3.648 -2.400 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.422 2.220 -1.494 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.658 2.822 -1.394 1.00 0.00 C ATOM 359 OH TYR A 25 -6.442 2.598 -0.284 1.00 0.00 O ATOM 0 H TYR A 25 -5.175 5.037 -5.707 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.258 3.196 -6.982 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.380 2.821 -4.847 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.788 4.524 -4.789 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.685 4.517 -4.300 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.670 1.977 -2.683 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.084 4.118 -2.319 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.068 1.573 -0.705 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.388 2.660 -0.533 1.00 0.00 H new ATOM 369 N LYS A 26 -4.550 1.113 -6.756 1.00 0.00 N ATOM 370 CA LYS A 26 -5.358 -0.096 -6.772 1.00 0.00 C ATOM 371 C LYS A 26 -4.522 -1.292 -6.331 1.00 0.00 C ATOM 372 O LYS A 26 -3.735 -1.832 -7.110 1.00 0.00 O ATOM 373 CB LYS A 26 -5.919 -0.340 -8.173 1.00 0.00 C ATOM 374 CG LYS A 26 -4.877 -0.226 -9.274 1.00 0.00 C ATOM 375 CD LYS A 26 -5.349 -0.891 -10.558 1.00 0.00 C ATOM 376 CE LYS A 26 -5.286 -2.407 -10.458 1.00 0.00 C ATOM 377 NZ LYS A 26 -6.063 -3.068 -11.543 1.00 0.00 N ATOM 0 H LYS A 26 -3.678 1.040 -7.281 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.189 0.031 -6.078 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.366 -1.334 -8.208 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.718 0.376 -8.365 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.661 0.825 -9.465 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.946 -0.687 -8.945 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.372 -0.582 -10.774 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.732 -0.555 -11.391 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.246 -2.731 -10.507 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.673 -2.723 -9.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.995 -4.101 -11.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.060 -2.779 -11.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.677 -2.787 -12.467 1.00 0.00 H new ATOM 391 N TRP A 27 -4.685 -1.694 -5.076 1.00 0.00 N ATOM 392 CA TRP A 27 -3.934 -2.820 -4.533 1.00 0.00 C ATOM 393 C TRP A 27 -4.773 -4.092 -4.526 1.00 0.00 C ATOM 394 O TRP A 27 -5.976 -4.053 -4.267 1.00 0.00 O ATOM 395 CB TRP A 27 -3.459 -2.501 -3.114 1.00 0.00 C ATOM 396 CG TRP A 27 -2.936 -3.696 -2.378 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.683 -4.232 -2.471 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.650 -4.505 -1.436 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.574 -5.322 -1.643 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.768 -5.511 -0.997 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.949 -4.476 -0.920 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.144 -6.477 -0.068 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.321 -5.436 0.003 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.422 -6.425 0.420 1.00 0.00 C ATOM 0 H TRP A 27 -5.329 -1.258 -4.416 1.00 0.00 H new ATOM 0 HA TRP A 27 -3.069 -2.987 -5.174 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.677 -1.743 -3.163 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.286 -2.070 -2.550 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.893 -3.854 -3.103 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.740 -5.898 -1.527 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.649 -3.717 -1.237 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.452 -7.240 0.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.322 -5.423 0.409 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.743 -7.162 1.141 1.00 0.00 H new ATOM 415 N LEU A 28 -4.129 -5.220 -4.808 1.00 0.00 N ATOM 416 CA LEU A 28 -4.814 -6.508 -4.829 1.00 0.00 C ATOM 417 C LEU A 28 -3.989 -7.571 -4.112 1.00 0.00 C ATOM 418 O LEU A 28 -2.799 -7.733 -4.380 1.00 0.00 O ATOM 419 CB LEU A 28 -5.088 -6.944 -6.270 1.00 0.00 C ATOM 420 CG LEU A 28 -5.721 -8.329 -6.415 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.528 -8.680 -5.174 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.599 -8.386 -7.656 1.00 0.00 C ATOM 0 H LEU A 28 -3.134 -5.268 -5.025 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.764 -6.395 -4.307 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.744 -6.210 -6.738 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.149 -6.930 -6.823 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.922 -9.063 -6.524 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.971 -9.669 -5.295 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.873 -8.680 -4.302 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.319 -7.943 -5.034 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.041 -9.378 -7.744 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.391 -7.642 -7.576 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.995 -8.179 -8.539 1.00 0.00 H new ATOM 434 N ASN A 29 -4.628 -8.293 -3.198 1.00 0.00 N ATOM 435 CA ASN A 29 -3.952 -9.340 -2.441 1.00 0.00 C ATOM 436 C ASN A 29 -4.426 -10.722 -2.876 1.00 0.00 C ATOM 437 O ASN A 29 -5.608 -11.047 -2.769 1.00 0.00 O ATOM 438 CB ASN A 29 -4.196 -9.153 -0.941 1.00 0.00 C ATOM 439 CG ASN A 29 -3.104 -9.777 -0.095 1.00 0.00 C ATOM 440 OD1 ASN A 29 -2.042 -10.238 -0.745 1.00 0.00 O flip ATOM 441 ND2 ASN A 29 -3.213 -9.844 1.129 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.613 -8.172 -2.963 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.883 -9.264 -2.641 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.262 -8.088 -0.716 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.156 -9.595 -0.674 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.047 -9.477 1.588 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.469 -10.267 1.685 1.00 0.00 H new ATOM 448 N LYS A 30 -3.495 -11.534 -3.369 1.00 0.00 N ATOM 449 CA LYS A 30 -3.817 -12.881 -3.819 1.00 0.00 C ATOM 450 C LYS A 30 -3.999 -13.820 -2.631 1.00 0.00 C ATOM 451 O LYS A 30 -4.458 -14.951 -2.785 1.00 0.00 O ATOM 452 CB LYS A 30 -2.716 -13.406 -4.741 1.00 0.00 C ATOM 453 CG LYS A 30 -2.946 -13.084 -6.208 1.00 0.00 C ATOM 454 CD LYS A 30 -3.092 -14.346 -7.041 1.00 0.00 C ATOM 455 CE LYS A 30 -4.494 -14.923 -6.935 1.00 0.00 C ATOM 456 NZ LYS A 30 -5.534 -13.927 -7.314 1.00 0.00 N ATOM 0 H LYS A 30 -2.512 -11.281 -3.466 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.755 -12.842 -4.373 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.761 -12.983 -4.430 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.639 -14.487 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.843 -12.474 -6.311 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.113 -12.492 -6.586 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.867 -14.123 -8.084 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.366 -15.088 -6.710 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.576 -15.798 -7.580 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.671 -15.262 -5.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.382 -14.423 -7.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.780 -13.350 -6.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.167 -13.312 -8.068 1.00 0.00 H new ATOM 470 N ILE A 31 -3.635 -13.340 -1.447 1.00 0.00 N ATOM 471 CA ILE A 31 -3.759 -14.131 -0.228 1.00 0.00 C ATOM 472 C ILE A 31 -4.999 -13.728 0.560 1.00 0.00 C ATOM 473 O ILE A 31 -5.800 -14.575 0.957 1.00 0.00 O ATOM 474 CB ILE A 31 -2.519 -13.976 0.672 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.241 -14.164 -0.146 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.571 -14.972 1.821 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.004 -13.064 -1.159 1.00 0.00 C ATOM 0 H ILE A 31 -3.251 -12.406 -1.305 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.847 -15.174 -0.533 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.515 -12.969 1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.389 -14.212 0.532 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.289 -15.121 -0.666 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.688 -14.850 2.448 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.466 -14.794 2.416 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.596 -15.986 1.422 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.080 -13.263 -1.702 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.838 -13.030 -1.860 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.923 -12.107 -0.644 1.00 0.00 H new ATOM 489 N SER A 32 -5.154 -12.426 0.783 1.00 0.00 N ATOM 490 CA SER A 32 -6.299 -11.907 1.522 1.00 0.00 C ATOM 491 C SER A 32 -7.377 -11.408 0.565 1.00 0.00 C ATOM 492 O SER A 32 -8.325 -10.739 0.975 1.00 0.00 O ATOM 493 CB SER A 32 -5.862 -10.775 2.453 1.00 0.00 C ATOM 494 OG SER A 32 -6.958 -10.280 3.203 1.00 0.00 O ATOM 0 H SER A 32 -4.501 -11.712 0.462 1.00 0.00 H new ATOM 0 HA SER A 32 -6.714 -12.718 2.121 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.087 -11.135 3.130 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.423 -9.967 1.867 1.00 0.00 H new ATOM 0 HG SER A 32 -7.788 -10.423 2.702 1.00 0.00 H new ATOM 500 N ASN A 33 -7.223 -11.740 -0.713 1.00 0.00 N ATOM 501 CA ASN A 33 -8.180 -11.327 -1.732 1.00 0.00 C ATOM 502 C ASN A 33 -8.696 -9.917 -1.460 1.00 0.00 C ATOM 503 O ASN A 33 -9.700 -9.492 -2.031 1.00 0.00 O ATOM 504 CB ASN A 33 -9.351 -12.310 -1.793 1.00 0.00 C ATOM 505 CG ASN A 33 -9.795 -12.592 -3.214 1.00 0.00 C ATOM 506 OD1 ASN A 33 -8.833 -12.793 -4.108 1.00 0.00 O flip ATOM 507 ND2 ASN A 33 -10.991 -12.628 -3.509 1.00 0.00 N flip ATOM 0 H ASN A 33 -6.444 -12.294 -1.067 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.667 -11.325 -2.694 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.062 -13.245 -1.313 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.190 -11.907 -1.226 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.698 -12.468 -2.792 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.274 -12.818 -4.471 1.00 0.00 H new ATOM 514 N GLU A 34 -8.002 -9.198 -0.585 1.00 0.00 N ATOM 515 CA GLU A 34 -8.389 -7.834 -0.241 1.00 0.00 C ATOM 516 C GLU A 34 -7.795 -6.838 -1.231 1.00 0.00 C ATOM 517 O GLU A 34 -6.627 -6.943 -1.605 1.00 0.00 O ATOM 518 CB GLU A 34 -7.933 -7.493 1.179 1.00 0.00 C ATOM 519 CG GLU A 34 -8.203 -6.051 1.574 1.00 0.00 C ATOM 520 CD GLU A 34 -9.383 -5.915 2.518 1.00 0.00 C ATOM 521 OE1 GLU A 34 -9.391 -6.604 3.560 1.00 0.00 O ATOM 522 OE2 GLU A 34 -10.299 -5.123 2.213 1.00 0.00 O ATOM 0 H GLU A 34 -7.170 -9.536 -0.101 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.476 -7.767 -0.290 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.438 -8.155 1.883 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.865 -7.691 1.266 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -7.314 -5.636 2.048 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.391 -5.462 0.677 1.00 0.00 H new ATOM 529 N ARG A 35 -8.605 -5.875 -1.656 1.00 0.00 N ATOM 530 CA ARG A 35 -8.156 -4.865 -2.607 1.00 0.00 C ATOM 531 C ARG A 35 -8.318 -3.461 -2.037 1.00 0.00 C ATOM 532 O ARG A 35 -9.406 -3.076 -1.607 1.00 0.00 O ATOM 533 CB ARG A 35 -8.935 -4.987 -3.918 1.00 0.00 C ATOM 534 CG ARG A 35 -9.222 -6.423 -4.323 1.00 0.00 C ATOM 535 CD ARG A 35 -10.716 -6.703 -4.355 1.00 0.00 C ATOM 536 NE ARG A 35 -11.114 -7.407 -5.571 1.00 0.00 N ATOM 537 CZ ARG A 35 -12.361 -7.437 -6.029 1.00 0.00 C ATOM 538 NH1 ARG A 35 -13.326 -6.807 -5.373 1.00 0.00 N ATOM 539 NH2 ARG A 35 -12.643 -8.098 -7.143 1.00 0.00 N ATOM 0 H ARG A 35 -9.575 -5.772 -1.357 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.097 -5.036 -2.801 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.879 -4.450 -3.822 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.371 -4.500 -4.713 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.793 -6.618 -5.306 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.738 -7.104 -3.623 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.992 -7.298 -3.485 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.263 -5.763 -4.285 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.395 -7.903 -6.098 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -13.112 -6.298 -4.515 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.283 -6.831 -5.726 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.903 -8.584 -7.649 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.600 -8.121 -7.494 1.00 0.00 H new ATOM 553 N TRP A 36 -7.231 -2.696 -2.043 1.00 0.00 N ATOM 554 CA TRP A 36 -7.252 -1.331 -1.533 1.00 0.00 C ATOM 555 C TRP A 36 -7.363 -0.331 -2.680 1.00 0.00 C ATOM 556 O TRP A 36 -6.359 0.201 -3.153 1.00 0.00 O ATOM 557 CB TRP A 36 -5.991 -1.048 -0.715 1.00 0.00 C ATOM 558 CG TRP A 36 -5.905 -1.856 0.543 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.913 -2.102 1.431 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.746 -2.524 1.055 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.451 -2.883 2.463 1.00 0.00 N ATOM 562 CE2 TRP A 36 -5.124 -3.155 2.255 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.427 -2.650 0.613 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -4.228 -3.900 3.018 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.538 -3.389 1.372 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.943 -4.006 2.562 1.00 0.00 C ATOM 0 H TRP A 36 -6.324 -3.000 -2.396 1.00 0.00 H new ATOM 0 HA TRP A 36 -8.124 -1.222 -0.888 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -5.114 -1.252 -1.330 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.962 0.011 -0.460 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.925 -1.736 1.336 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -7.006 -3.208 3.255 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -3.107 -2.179 -0.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.537 -4.377 3.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.515 -3.492 1.042 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.225 -4.578 3.132 1.00 0.00 H new ATOM 577 N LEU A 37 -8.591 -0.085 -3.125 1.00 0.00 N ATOM 578 CA LEU A 37 -8.836 0.847 -4.218 1.00 0.00 C ATOM 579 C LEU A 37 -9.329 2.190 -3.689 1.00 0.00 C ATOM 580 O LEU A 37 -10.310 2.253 -2.949 1.00 0.00 O ATOM 581 CB LEU A 37 -9.863 0.266 -5.192 1.00 0.00 C ATOM 582 CG LEU A 37 -9.297 -0.704 -6.230 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.732 -1.943 -5.551 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.370 -1.090 -7.238 1.00 0.00 C ATOM 0 H LEU A 37 -9.432 -0.519 -2.745 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.894 1.005 -4.743 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.634 -0.249 -4.618 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.351 1.089 -5.715 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.487 -0.205 -6.762 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.334 -2.622 -6.305 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.934 -1.652 -4.868 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.523 -2.445 -4.993 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.950 -1.781 -7.970 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.200 -1.570 -6.720 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.729 -0.196 -7.748 1.00 0.00 H new ATOM 596 N GLY A 38 -8.643 3.261 -4.074 1.00 0.00 N ATOM 597 CA GLY A 38 -9.031 4.585 -3.625 1.00 0.00 C ATOM 598 C GLY A 38 -8.030 5.652 -4.022 1.00 0.00 C ATOM 599 O GLY A 38 -7.136 5.405 -4.831 1.00 0.00 O ATOM 0 H GLY A 38 -7.828 3.236 -4.687 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.007 4.834 -4.042 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.140 4.579 -2.540 1.00 0.00 H new ATOM 603 N CYS A 39 -8.183 6.842 -3.452 1.00 0.00 N ATOM 604 CA CYS A 39 -7.295 7.952 -3.746 1.00 0.00 C ATOM 605 C CYS A 39 -6.241 8.107 -2.656 1.00 0.00 C ATOM 606 O CYS A 39 -6.522 7.908 -1.474 1.00 0.00 O ATOM 607 CB CYS A 39 -8.104 9.240 -3.872 1.00 0.00 C ATOM 608 SG CYS A 39 -9.345 9.213 -5.207 1.00 0.00 S ATOM 0 H CYS A 39 -8.919 7.060 -2.780 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.787 7.748 -4.688 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.609 9.433 -2.925 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.420 10.071 -4.044 1.00 0.00 H new ATOM 613 N ALA A 40 -5.028 8.459 -3.061 1.00 0.00 N ATOM 614 CA ALA A 40 -3.931 8.637 -2.117 1.00 0.00 C ATOM 615 C ALA A 40 -3.070 9.839 -2.491 1.00 0.00 C ATOM 616 O ALA A 40 -3.099 10.307 -3.629 1.00 0.00 O ATOM 617 CB ALA A 40 -3.080 7.377 -2.055 1.00 0.00 C ATOM 0 H ALA A 40 -4.778 8.627 -4.036 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.360 8.824 -1.133 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.265 7.523 -1.347 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.696 6.538 -1.731 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.669 7.166 -3.042 1.00 0.00 H new ATOM 623 N LYS A 41 -2.301 10.330 -1.524 1.00 0.00 N ATOM 624 CA LYS A 41 -1.426 11.474 -1.750 1.00 0.00 C ATOM 625 C LYS A 41 -0.150 11.041 -2.464 1.00 0.00 C ATOM 626 O LYS A 41 0.474 11.826 -3.178 1.00 0.00 O ATOM 627 CB LYS A 41 -1.080 12.146 -0.420 1.00 0.00 C ATOM 628 CG LYS A 41 -1.607 11.400 0.795 1.00 0.00 C ATOM 629 CD LYS A 41 -0.658 10.292 1.224 1.00 0.00 C ATOM 630 CE LYS A 41 -1.256 8.916 0.978 1.00 0.00 C ATOM 631 NZ LYS A 41 -0.216 7.850 0.986 1.00 0.00 N ATOM 0 H LYS A 41 -2.266 9.953 -0.577 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.952 12.189 -2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.003 12.236 -0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.485 13.158 -0.418 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.748 12.099 1.619 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.584 10.975 0.567 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.281 10.384 0.678 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.423 10.403 2.283 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.002 8.702 1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.774 8.911 0.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.552 7.042 1.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.029 7.540 0.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.660 8.223 1.405 1.00 0.00 H new ATOM 645 N THR A 42 0.227 9.782 -2.266 1.00 0.00 N ATOM 646 CA THR A 42 1.425 9.233 -2.890 1.00 0.00 C ATOM 647 C THR A 42 1.138 7.858 -3.483 1.00 0.00 C ATOM 648 O THR A 42 0.001 7.387 -3.458 1.00 0.00 O ATOM 649 CB THR A 42 2.560 9.136 -1.869 1.00 0.00 C ATOM 650 OG1 THR A 42 3.135 7.842 -1.880 1.00 0.00 O ATOM 651 CG2 THR A 42 2.118 9.431 -0.453 1.00 0.00 C ATOM 0 H THR A 42 -0.281 9.122 -1.677 1.00 0.00 H new ATOM 0 HA THR A 42 1.730 9.903 -3.694 1.00 0.00 H new ATOM 0 HB THR A 42 3.285 9.892 -2.170 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.860 7.800 -1.222 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.971 9.345 0.220 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.716 10.443 -0.401 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.348 8.719 -0.156 1.00 0.00 H new ATOM 659 N CYS A 43 2.172 7.216 -4.016 1.00 0.00 N ATOM 660 CA CYS A 43 2.021 5.895 -4.614 1.00 0.00 C ATOM 661 C CYS A 43 2.533 4.806 -3.678 1.00 0.00 C ATOM 662 O CYS A 43 3.451 5.029 -2.889 1.00 0.00 O ATOM 663 CB CYS A 43 2.763 5.825 -5.946 1.00 0.00 C ATOM 664 SG CYS A 43 2.825 4.154 -6.671 1.00 0.00 S ATOM 0 H CYS A 43 3.121 7.588 -4.046 1.00 0.00 H new ATOM 0 HA CYS A 43 0.958 5.727 -4.788 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.282 6.500 -6.654 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.781 6.186 -5.803 1.00 0.00 H new ATOM 669 N THR A 44 1.931 3.624 -3.774 1.00 0.00 N ATOM 670 CA THR A 44 2.323 2.493 -2.943 1.00 0.00 C ATOM 671 C THR A 44 2.436 1.225 -3.781 1.00 0.00 C ATOM 672 O THR A 44 2.084 0.135 -3.331 1.00 0.00 O ATOM 673 CB THR A 44 1.310 2.286 -1.817 1.00 0.00 C ATOM 674 OG1 THR A 44 1.946 1.776 -0.657 1.00 0.00 O ATOM 675 CG2 THR A 44 0.195 1.331 -2.184 1.00 0.00 C ATOM 0 H THR A 44 1.168 3.426 -4.421 1.00 0.00 H new ATOM 0 HA THR A 44 3.298 2.710 -2.507 1.00 0.00 H new ATOM 0 HB THR A 44 0.879 3.270 -1.632 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.282 1.652 0.053 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.489 1.229 -1.341 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.347 1.719 -3.046 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.617 0.356 -2.429 1.00 0.00 H new ATOM 683 N GLU A 45 2.928 1.378 -5.007 1.00 0.00 N ATOM 684 CA GLU A 45 3.090 0.254 -5.916 1.00 0.00 C ATOM 685 C GLU A 45 3.668 -0.958 -5.192 1.00 0.00 C ATOM 686 O GLU A 45 4.667 -0.853 -4.481 1.00 0.00 O ATOM 687 CB GLU A 45 3.995 0.652 -7.080 1.00 0.00 C ATOM 688 CG GLU A 45 3.363 0.438 -8.445 1.00 0.00 C ATOM 689 CD GLU A 45 3.965 -0.736 -9.191 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.210 -0.841 -9.229 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.194 -1.552 -9.739 1.00 0.00 O ATOM 0 H GLU A 45 3.222 2.275 -5.393 1.00 0.00 H new ATOM 0 HA GLU A 45 2.108 -0.019 -6.301 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.266 1.703 -6.975 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.919 0.077 -7.023 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.292 0.275 -8.323 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.482 1.342 -9.042 1.00 0.00 H new ATOM 698 N ILE A 46 3.031 -2.110 -5.380 1.00 0.00 N ATOM 699 CA ILE A 46 3.477 -3.341 -4.754 1.00 0.00 C ATOM 700 C ILE A 46 3.349 -4.521 -5.712 1.00 0.00 C ATOM 701 O ILE A 46 2.426 -5.327 -5.599 1.00 0.00 O ATOM 702 CB ILE A 46 2.680 -3.644 -3.471 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.648 -2.414 -2.561 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.285 -4.833 -2.740 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.461 -2.388 -1.623 1.00 0.00 C ATOM 0 H ILE A 46 2.201 -2.212 -5.964 1.00 0.00 H new ATOM 0 HA ILE A 46 4.526 -3.200 -4.492 1.00 0.00 H new ATOM 0 HB ILE A 46 1.656 -3.895 -3.748 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.566 -2.382 -1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.633 -1.516 -3.178 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.711 -5.035 -1.836 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.261 -5.709 -3.388 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.317 -4.608 -2.472 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.503 -1.489 -1.008 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.538 -2.388 -2.204 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.486 -3.268 -0.981 1.00 0.00 H new ATOM 717 N ASP A 47 4.281 -4.614 -6.655 1.00 0.00 N ATOM 718 CA ASP A 47 4.271 -5.695 -7.634 1.00 0.00 C ATOM 719 C ASP A 47 5.145 -6.857 -7.172 1.00 0.00 C ATOM 720 O ASP A 47 6.339 -6.905 -7.469 1.00 0.00 O ATOM 721 CB ASP A 47 4.755 -5.186 -8.992 1.00 0.00 C ATOM 722 CG ASP A 47 5.994 -4.319 -8.878 1.00 0.00 C ATOM 723 OD1 ASP A 47 6.295 -3.860 -7.756 1.00 0.00 O ATOM 724 OD2 ASP A 47 6.661 -4.099 -9.910 1.00 0.00 O ATOM 0 H ASP A 47 5.052 -3.955 -6.762 1.00 0.00 H new ATOM 0 HA ASP A 47 3.246 -6.052 -7.732 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.968 -6.036 -9.640 1.00 0.00 H new ATOM 0 HB3 ASP A 47 3.958 -4.615 -9.468 1.00 0.00 H new ATOM 729 N THR A 48 4.541 -7.792 -6.446 1.00 0.00 N ATOM 730 CA THR A 48 5.265 -8.955 -5.945 1.00 0.00 C ATOM 731 C THR A 48 4.846 -10.216 -6.694 1.00 0.00 C ATOM 732 O THR A 48 4.747 -10.216 -7.921 1.00 0.00 O ATOM 733 CB THR A 48 5.015 -9.132 -4.447 1.00 0.00 C ATOM 734 OG1 THR A 48 3.643 -9.381 -4.193 1.00 0.00 O ATOM 735 CG2 THR A 48 5.423 -7.928 -3.625 1.00 0.00 C ATOM 0 H THR A 48 3.554 -7.767 -6.192 1.00 0.00 H new ATOM 0 HA THR A 48 6.330 -8.790 -6.110 1.00 0.00 H new ATOM 0 HB THR A 48 5.632 -9.980 -4.150 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.551 -10.205 -3.671 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.219 -8.120 -2.572 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.488 -7.740 -3.760 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.856 -7.056 -3.951 1.00 0.00 H new ATOM 743 N TRP A 49 4.603 -11.288 -5.948 1.00 0.00 N ATOM 744 CA TRP A 49 4.196 -12.554 -6.540 1.00 0.00 C ATOM 745 C TRP A 49 2.701 -12.788 -6.353 1.00 0.00 C ATOM 746 O TRP A 49 2.053 -13.424 -7.185 1.00 0.00 O ATOM 747 CB TRP A 49 4.985 -13.702 -5.911 1.00 0.00 C ATOM 748 CG TRP A 49 5.247 -13.512 -4.449 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.111 -12.623 -3.878 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.638 -14.229 -3.369 1.00 0.00 C ATOM 751 NE1 TRP A 49 6.078 -12.743 -2.511 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.180 -13.723 -2.173 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.686 -15.250 -3.299 1.00 0.00 C ATOM 754 CZ2 TRP A 49 4.801 -14.203 -0.922 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.311 -15.726 -2.056 1.00 0.00 C ATOM 756 CH2 TRP A 49 3.867 -15.202 -0.882 1.00 0.00 C ATOM 0 H TRP A 49 4.681 -11.304 -4.931 1.00 0.00 H new ATOM 0 HA TRP A 49 4.406 -12.514 -7.609 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.437 -14.633 -6.056 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.936 -13.808 -6.432 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.731 -11.926 -4.423 1.00 0.00 H new ATOM 0 HE1 TRP A 49 6.631 -12.193 -1.854 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.251 -15.660 -4.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.229 -13.801 -0.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.577 -16.515 -1.989 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.552 -15.594 0.074 1.00 0.00 H new ATOM 767 N ASN A 50 2.158 -12.276 -5.252 1.00 0.00 N ATOM 768 CA ASN A 50 0.741 -12.437 -4.954 1.00 0.00 C ATOM 769 C ASN A 50 0.044 -11.084 -4.832 1.00 0.00 C ATOM 770 O ASN A 50 -1.160 -10.973 -5.068 1.00 0.00 O ATOM 771 CB ASN A 50 0.565 -13.226 -3.657 1.00 0.00 C ATOM 772 CG ASN A 50 1.688 -12.973 -2.670 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.431 -11.894 -2.884 1.00 0.00 O flip ATOM 774 ND2 ASN A 50 1.882 -13.738 -1.725 1.00 0.00 N flip ATOM 0 H ASN A 50 2.679 -11.747 -4.553 1.00 0.00 H new ATOM 0 HA ASN A 50 0.284 -12.984 -5.779 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.386 -12.957 -3.198 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.519 -14.291 -3.886 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.285 -14.556 -1.600 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.639 -13.554 -1.067 1.00 0.00 H new ATOM 781 N VAL A 51 0.804 -10.060 -4.458 1.00 0.00 N ATOM 782 CA VAL A 51 0.252 -8.718 -4.301 1.00 0.00 C ATOM 783 C VAL A 51 0.545 -7.851 -5.520 1.00 0.00 C ATOM 784 O VAL A 51 1.609 -7.959 -6.130 1.00 0.00 O ATOM 785 CB VAL A 51 0.815 -8.025 -3.046 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.726 -6.513 -3.184 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.082 -8.499 -1.801 1.00 0.00 C ATOM 0 H VAL A 51 1.802 -10.133 -4.258 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.827 -8.832 -4.194 1.00 0.00 H new ATOM 0 HB VAL A 51 1.866 -8.295 -2.945 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.129 -6.041 -2.287 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.302 -6.192 -4.052 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.316 -6.220 -3.311 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.493 -7.999 -0.924 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.978 -8.262 -1.890 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.205 -9.577 -1.695 1.00 0.00 H new ATOM 797 N TYR A 52 -0.407 -6.993 -5.871 1.00 0.00 N ATOM 798 CA TYR A 52 -0.250 -6.107 -7.018 1.00 0.00 C ATOM 799 C TYR A 52 -0.812 -4.719 -6.726 1.00 0.00 C ATOM 800 O TYR A 52 -2.027 -4.523 -6.692 1.00 0.00 O ATOM 801 CB TYR A 52 -0.946 -6.698 -8.247 1.00 0.00 C ATOM 802 CG TYR A 52 -1.251 -5.675 -9.318 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.304 -4.730 -9.690 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.486 -5.653 -9.956 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.578 -3.792 -10.668 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.767 -4.719 -10.934 1.00 0.00 C ATOM 807 CZ TYR A 52 -1.809 -3.790 -11.286 1.00 0.00 C ATOM 808 OH TYR A 52 -2.086 -2.858 -12.260 1.00 0.00 O ATOM 0 H TYR A 52 -1.294 -6.893 -5.378 1.00 0.00 H new ATOM 0 HA TYR A 52 0.817 -6.011 -7.219 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.315 -7.479 -8.671 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.876 -7.173 -7.935 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.662 -4.728 -9.208 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.238 -6.378 -9.682 1.00 0.00 H new ATOM 0 HE1 TYR A 52 0.170 -3.064 -10.946 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.731 -4.716 -11.421 1.00 0.00 H new ATOM 0 HH TYR A 52 -2.997 -2.995 -12.595 1.00 0.00 H new ATOM 818 N ASN A 53 0.082 -3.756 -6.528 1.00 0.00 N ATOM 819 CA ASN A 53 -0.319 -2.381 -6.253 1.00 0.00 C ATOM 820 C ASN A 53 0.080 -1.473 -7.412 1.00 0.00 C ATOM 821 O ASN A 53 1.254 -1.406 -7.777 1.00 0.00 O ATOM 822 CB ASN A 53 0.323 -1.887 -4.954 1.00 0.00 C ATOM 823 CG ASN A 53 -0.389 -0.679 -4.379 1.00 0.00 C ATOM 824 OD1 ASN A 53 0.110 0.510 -4.698 1.00 0.00 O flip ATOM 825 ND2 ASN A 53 -1.376 -0.811 -3.655 1.00 0.00 N flip ATOM 0 H ASN A 53 1.091 -3.903 -6.553 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.403 -2.353 -6.140 1.00 0.00 H new ATOM 0 HB2 ASN A 53 0.316 -2.693 -4.220 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.367 -1.635 -5.141 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -1.726 -1.743 -3.435 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -1.843 0.012 -3.275 1.00 0.00 H new ATOM 832 N LYS A 54 -0.897 -0.788 -7.998 1.00 0.00 N ATOM 833 CA LYS A 54 -0.626 0.098 -9.126 1.00 0.00 C ATOM 834 C LYS A 54 -1.243 1.478 -8.924 1.00 0.00 C ATOM 835 O LYS A 54 -2.447 1.608 -8.705 1.00 0.00 O ATOM 836 CB LYS A 54 -1.159 -0.519 -10.421 1.00 0.00 C ATOM 837 CG LYS A 54 -1.471 0.505 -11.499 1.00 0.00 C ATOM 838 CD LYS A 54 -0.311 1.464 -11.709 1.00 0.00 C ATOM 839 CE LYS A 54 0.236 1.375 -13.124 1.00 0.00 C ATOM 840 NZ LYS A 54 -0.307 2.452 -13.999 1.00 0.00 N ATOM 0 H LYS A 54 -1.876 -0.828 -7.714 1.00 0.00 H new ATOM 0 HA LYS A 54 0.455 0.219 -9.194 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.425 -1.227 -10.806 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.063 -1.087 -10.198 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.695 -0.007 -12.435 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.363 1.067 -11.222 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.640 2.484 -11.508 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.482 1.239 -10.996 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.324 1.443 -13.098 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.013 0.402 -13.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.715 2.029 -14.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.045 2.976 -13.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.459 3.103 -14.265 1.00 0.00 H new ATOM 854 N CYS A 55 -0.403 2.507 -9.003 1.00 0.00 N ATOM 855 CA CYS A 55 -0.851 3.880 -8.837 1.00 0.00 C ATOM 856 C CYS A 55 -0.891 4.599 -10.183 1.00 0.00 C ATOM 857 O CYS A 55 -0.127 4.274 -11.092 1.00 0.00 O ATOM 858 CB CYS A 55 0.089 4.617 -7.890 1.00 0.00 C ATOM 859 SG CYS A 55 0.887 3.548 -6.648 1.00 0.00 S ATOM 0 H CYS A 55 0.597 2.411 -9.182 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.857 3.869 -8.418 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.862 5.113 -8.477 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.471 5.398 -7.375 1.00 0.00 H new ATOM 864 N CYS A 56 -1.780 5.579 -10.306 1.00 0.00 N ATOM 865 CA CYS A 56 -1.905 6.341 -11.544 1.00 0.00 C ATOM 866 C CYS A 56 -2.227 7.805 -11.259 1.00 0.00 C ATOM 867 O CYS A 56 -2.923 8.122 -10.296 1.00 0.00 O ATOM 868 CB CYS A 56 -2.982 5.733 -12.440 1.00 0.00 C ATOM 869 SG CYS A 56 -2.353 5.122 -14.038 1.00 0.00 S ATOM 0 H CYS A 56 -2.423 5.864 -9.567 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.947 6.296 -12.062 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.460 4.909 -11.910 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.752 6.482 -12.626 1.00 0.00 H new ATOM 874 N THR A 57 -1.711 8.694 -12.104 1.00 0.00 N ATOM 875 CA THR A 57 -1.941 10.125 -11.942 1.00 0.00 C ATOM 876 C THR A 57 -3.020 10.619 -12.901 1.00 0.00 C ATOM 877 O THR A 57 -3.238 11.823 -13.038 1.00 0.00 O ATOM 878 CB THR A 57 -0.642 10.899 -12.174 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.482 11.211 -13.546 1.00 0.00 O ATOM 880 CG2 THR A 57 0.592 10.146 -11.727 1.00 0.00 C ATOM 0 H THR A 57 -1.132 8.448 -12.907 1.00 0.00 H new ATOM 0 HA THR A 57 -2.284 10.298 -10.922 1.00 0.00 H new ATOM 0 HB THR A 57 -0.734 11.803 -11.572 1.00 0.00 H new ATOM 0 HG1 THR A 57 0.353 11.707 -13.673 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.478 10.751 -11.920 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.523 9.935 -10.660 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.666 9.209 -12.279 1.00 0.00 H new ATOM 888 N THR A 58 -3.692 9.683 -13.564 1.00 0.00 N ATOM 889 CA THR A 58 -4.747 10.028 -14.509 1.00 0.00 C ATOM 890 C THR A 58 -6.120 9.684 -13.942 1.00 0.00 C ATOM 891 O THR A 58 -6.233 9.195 -12.817 1.00 0.00 O ATOM 892 CB THR A 58 -4.532 9.298 -15.836 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.128 8.013 -15.805 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.072 9.120 -16.189 1.00 0.00 C ATOM 0 H THR A 58 -3.525 8.682 -13.464 1.00 0.00 H new ATOM 0 HA THR A 58 -4.706 11.103 -14.684 1.00 0.00 H new ATOM 0 HB THR A 58 -4.998 9.929 -16.593 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.981 7.563 -16.663 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.989 8.595 -17.141 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.596 10.097 -16.270 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.578 8.539 -15.410 1.00 0.00 H new ATOM 902 N ASN A 59 -7.161 9.942 -14.726 1.00 0.00 N ATOM 903 CA ASN A 59 -8.526 9.662 -14.299 1.00 0.00 C ATOM 904 C ASN A 59 -8.790 8.160 -14.256 1.00 0.00 C ATOM 905 O ASN A 59 -8.186 7.390 -15.004 1.00 0.00 O ATOM 906 CB ASN A 59 -9.526 10.340 -15.236 1.00 0.00 C ATOM 907 CG ASN A 59 -10.953 10.227 -14.736 1.00 0.00 C ATOM 908 OD1 ASN A 59 -11.735 9.414 -15.229 1.00 0.00 O ATOM 909 ND2 ASN A 59 -11.300 11.047 -13.750 1.00 0.00 N ATOM 0 H ASN A 59 -7.085 10.344 -15.660 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.652 10.062 -13.293 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.264 11.392 -15.343 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.454 9.891 -16.227 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.247 11.018 -13.372 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -10.619 11.705 -13.371 1.00 0.00 H new ATOM 916 N LEU A 60 -9.697 7.753 -13.375 1.00 0.00 N ATOM 917 CA LEU A 60 -10.051 6.347 -13.227 1.00 0.00 C ATOM 918 C LEU A 60 -9.059 5.446 -13.955 1.00 0.00 C ATOM 919 O LEU A 60 -9.453 4.575 -14.731 1.00 0.00 O ATOM 920 CB LEU A 60 -11.464 6.099 -13.756 1.00 0.00 C ATOM 921 CG LEU A 60 -12.511 7.119 -13.306 1.00 0.00 C ATOM 922 CD1 LEU A 60 -13.378 7.545 -14.480 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.368 6.543 -12.189 1.00 0.00 C ATOM 0 H LEU A 60 -10.202 8.381 -12.750 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.016 6.104 -12.165 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.432 6.091 -14.845 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.785 5.107 -13.439 1.00 0.00 H new ATOM 0 HG LEU A 60 -11.994 7.999 -12.924 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.117 8.271 -14.142 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -12.752 7.996 -15.250 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -13.887 6.673 -14.892 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.108 7.282 -11.880 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.876 5.647 -12.545 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.735 6.287 -11.340 1.00 0.00 H new ATOM 935 N CYS A 61 -7.772 5.656 -13.699 1.00 0.00 N ATOM 936 CA CYS A 61 -6.731 4.854 -14.331 1.00 0.00 C ATOM 937 C CYS A 61 -6.697 3.451 -13.735 1.00 0.00 C ATOM 938 O CYS A 61 -5.800 2.662 -14.028 1.00 0.00 O ATOM 939 CB CYS A 61 -5.364 5.523 -14.168 1.00 0.00 C ATOM 940 SG CYS A 61 -4.030 4.713 -15.107 1.00 0.00 S ATOM 0 H CYS A 61 -7.426 6.372 -13.061 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.961 4.778 -15.394 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.439 6.563 -14.486 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.098 5.531 -13.111 1.00 0.00 H new ATOM 945 N ASN A 62 -7.683 3.150 -12.896 1.00 0.00 N ATOM 946 CA ASN A 62 -7.771 1.845 -12.253 1.00 0.00 C ATOM 947 C ASN A 62 -9.127 1.199 -12.521 1.00 0.00 C ATOM 948 O ASN A 62 -10.168 1.744 -12.157 1.00 0.00 O ATOM 949 CB ASN A 62 -7.546 1.978 -10.747 1.00 0.00 C ATOM 950 CG ASN A 62 -8.434 1.048 -9.945 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.754 -0.057 -10.384 1.00 0.00 O ATOM 952 ND2 ASN A 62 -8.840 1.492 -8.760 1.00 0.00 N ATOM 0 H ASN A 62 -8.433 3.794 -12.646 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.994 1.207 -12.673 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.502 1.765 -10.518 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -7.735 3.008 -10.444 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.441 0.910 -8.176 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.551 2.415 -8.435 1.00 0.00 H new ATOM 959 N THR A 63 -9.106 0.034 -13.161 1.00 0.00 N ATOM 960 CA THR A 63 -10.334 -0.686 -13.478 1.00 0.00 C ATOM 961 C THR A 63 -10.366 -2.041 -12.778 1.00 0.00 C ATOM 962 O THR A 63 -11.201 -2.886 -13.164 1.00 0.00 O ATOM 963 CB THR A 63 -10.462 -0.877 -14.990 1.00 0.00 C ATOM 964 OG1 THR A 63 -9.186 -0.889 -15.604 1.00 0.00 O ATOM 965 CG2 THR A 63 -11.284 0.202 -15.663 1.00 0.00 C ATOM 966 OXT THR A 63 -9.555 -2.246 -11.852 1.00 0.00 O ATOM 0 H THR A 63 -8.252 -0.431 -13.470 1.00 0.00 H new ATOM 0 HA THR A 63 -11.176 -0.093 -13.121 1.00 0.00 H new ATOM 0 HB THR A 63 -10.971 -1.832 -15.117 1.00 0.00 H new ATOM 0 HG1 THR A 63 -9.289 -1.014 -16.571 1.00 0.00 H new ATOM 0 HG21 THR A 63 -11.335 0.006 -16.734 1.00 0.00 H new ATOM 0 HG22 THR A 63 -12.291 0.205 -15.247 1.00 0.00 H new ATOM 0 HG23 THR A 63 -10.818 1.173 -15.494 1.00 0.00 H new