USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=22 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 -54:sc= 0.159 USER MOD Set 1.2: A 50 ASN :FLIP amide:sc= -9.83! C(o=-18!,f=-9.7!) USER MOD Set 2.1: A 4 TYR OH : rot -147:sc= -1.72! USER MOD Set 2.2: A 12 HIS : no HD1:sc= -8.57! C(o=-10!,f=-21!) USER MOD Single : A 1 MET CE :methyl 151:sc= -20.1! (180deg=-22.7!) USER MOD Single : A 1 MET N :NH3+ 143:sc= 0.0488 (180deg=0) USER MOD Single : A 9 SER OG : rot -42:sc= 0.704 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.145 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot -120:sc= -3.74! USER MOD Single : A 26 LYS NZ :NH3+ -126:sc= 0.877 (180deg=-0.959!) USER MOD Single : A 29 ASN : amide:sc= -2.94! C(o=-2.9!,f=-8.7!) 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 :FLIP amide:sc= -0.499 F(o=-3.3!,f=-0.5) USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= -0.615 (180deg=-1.81!) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.884! USER MOD Single : A 44 THR OG1 : rot -54:sc= 0.0762 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN :FLIP amide:sc= -15.9! C(o=-18!,f=-16!) USER MOD Single : A 54 LYS NZ :NH3+ -135:sc= 0.0524 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0288 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 59 ASN : amide:sc= -1.89! C(o=-1.9!,f=-6.1!) USER MOD Single : A 62 ASN : amide:sc= -6.3! C(o=-6.3!,f=-12!) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.590 14.659 -10.063 1.00 0.00 N ATOM 2 CA MET A 1 -9.643 13.353 -10.769 1.00 0.00 C ATOM 3 C MET A 1 -10.578 12.379 -10.057 1.00 0.00 C ATOM 4 O MET A 1 -11.046 12.649 -8.951 1.00 0.00 O ATOM 5 CB MET A 1 -8.227 12.775 -10.831 1.00 0.00 C ATOM 6 CG MET A 1 -8.180 11.264 -10.675 1.00 0.00 C ATOM 7 SD MET A 1 -6.499 10.636 -10.505 1.00 0.00 S ATOM 8 CE MET A 1 -6.581 9.880 -8.883 1.00 0.00 C ATOM 0 H1 MET A 1 -8.623 15.039 -10.107 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.245 15.326 -10.518 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.865 14.528 -9.069 1.00 0.00 H new ATOM 0 HA MET A 1 -10.032 13.506 -11.776 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.773 13.048 -11.784 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.622 13.232 -10.048 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.762 10.975 -9.800 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.652 10.798 -11.540 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.876 9.050 -8.832 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.326 10.619 -8.124 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.591 9.510 -8.705 1.00 0.00 H new ATOM 20 N GLU A 2 -10.845 11.246 -10.698 1.00 0.00 N ATOM 21 CA GLU A 2 -11.723 10.234 -10.125 1.00 0.00 C ATOM 22 C GLU A 2 -11.007 8.893 -10.008 1.00 0.00 C ATOM 23 O GLU A 2 -10.194 8.535 -10.861 1.00 0.00 O ATOM 24 CB GLU A 2 -12.981 10.078 -10.981 1.00 0.00 C ATOM 25 CG GLU A 2 -14.238 10.621 -10.321 1.00 0.00 C ATOM 26 CD GLU A 2 -15.235 11.163 -11.327 1.00 0.00 C ATOM 27 OE1 GLU A 2 -14.800 11.817 -12.299 1.00 0.00 O ATOM 28 OE2 GLU A 2 -16.449 10.935 -11.143 1.00 0.00 O ATOM 0 H GLU A 2 -10.466 11.006 -11.614 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.008 10.562 -9.125 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -12.829 10.590 -11.931 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.127 9.022 -11.208 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.709 9.830 -9.738 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.965 11.412 -9.623 1.00 0.00 H new ATOM 35 N CYS A 3 -11.314 8.155 -8.947 1.00 0.00 N ATOM 36 CA CYS A 3 -10.700 6.853 -8.718 1.00 0.00 C ATOM 37 C CYS A 3 -11.736 5.737 -8.821 1.00 0.00 C ATOM 38 O CYS A 3 -12.897 5.983 -9.148 1.00 0.00 O ATOM 39 CB CYS A 3 -10.029 6.816 -7.344 1.00 0.00 C ATOM 40 SG CYS A 3 -8.286 7.348 -7.352 1.00 0.00 S ATOM 0 H CYS A 3 -11.985 8.437 -8.232 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.944 6.696 -9.488 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.589 7.454 -6.661 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.086 5.801 -6.951 1.00 0.00 H new ATOM 45 N TYR A 4 -11.308 4.511 -8.540 1.00 0.00 N ATOM 46 CA TYR A 4 -12.200 3.358 -8.601 1.00 0.00 C ATOM 47 C TYR A 4 -12.168 2.576 -7.293 1.00 0.00 C ATOM 48 O TYR A 4 -11.194 1.884 -6.994 1.00 0.00 O ATOM 49 CB TYR A 4 -11.808 2.445 -9.765 1.00 0.00 C ATOM 50 CG TYR A 4 -12.909 2.259 -10.784 1.00 0.00 C ATOM 51 CD1 TYR A 4 -13.718 3.323 -11.163 1.00 0.00 C ATOM 52 CD2 TYR A 4 -13.139 1.020 -11.368 1.00 0.00 C ATOM 53 CE1 TYR A 4 -14.725 3.157 -12.095 1.00 0.00 C ATOM 54 CE2 TYR A 4 -14.144 0.846 -12.302 1.00 0.00 C ATOM 55 CZ TYR A 4 -14.934 1.917 -12.660 1.00 0.00 C ATOM 56 OH TYR A 4 -15.935 1.749 -13.589 1.00 0.00 O ATOM 0 H TYR A 4 -10.350 4.290 -8.268 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.215 3.723 -8.760 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.931 2.859 -10.262 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.520 1.470 -9.371 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -13.557 4.296 -10.722 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.523 0.178 -11.088 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -15.345 3.994 -12.379 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.309 -0.124 -12.748 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.308 0.846 -13.508 1.00 0.00 H new ATOM 66 N ARG A 5 -13.240 2.690 -6.516 1.00 0.00 N ATOM 67 CA ARG A 5 -13.338 1.993 -5.238 1.00 0.00 C ATOM 68 C ARG A 5 -14.119 0.693 -5.386 1.00 0.00 C ATOM 69 O ARG A 5 -14.945 0.553 -6.288 1.00 0.00 O ATOM 70 CB ARG A 5 -14.010 2.890 -4.196 1.00 0.00 C ATOM 71 CG ARG A 5 -15.496 3.094 -4.440 1.00 0.00 C ATOM 72 CD ARG A 5 -15.866 4.570 -4.419 1.00 0.00 C ATOM 73 NE ARG A 5 -16.982 4.867 -5.314 1.00 0.00 N ATOM 74 CZ ARG A 5 -18.243 4.971 -4.908 1.00 0.00 C ATOM 75 NH1 ARG A 5 -18.547 4.801 -3.628 1.00 0.00 N ATOM 76 NH2 ARG A 5 -19.203 5.244 -5.782 1.00 0.00 N ATOM 0 H ARG A 5 -14.054 3.259 -6.749 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.329 1.753 -4.905 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.869 2.454 -3.207 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.514 3.861 -4.190 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.771 2.662 -5.403 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -16.067 2.564 -3.678 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -16.128 4.864 -3.403 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.000 5.165 -4.709 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.782 5.002 -6.305 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.812 4.590 -2.953 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -19.516 4.881 -3.319 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -18.974 5.374 -6.767 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -20.170 5.323 -5.469 1.00 0.00 H new ATOM 90 N CYS A 6 -13.853 -0.256 -4.495 1.00 0.00 N ATOM 91 CA CYS A 6 -14.532 -1.546 -4.525 1.00 0.00 C ATOM 92 C CYS A 6 -15.601 -1.624 -3.440 1.00 0.00 C ATOM 93 O CYS A 6 -15.293 -1.602 -2.248 1.00 0.00 O ATOM 94 CB CYS A 6 -13.523 -2.682 -4.345 1.00 0.00 C ATOM 95 SG CYS A 6 -14.061 -4.273 -5.050 1.00 0.00 S ATOM 0 H CYS A 6 -13.172 -0.156 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 6 -15.017 -1.650 -5.496 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.580 -2.392 -4.808 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.328 -2.816 -3.281 1.00 0.00 H new ATOM 100 N GLY A 7 -16.858 -1.713 -3.861 1.00 0.00 N ATOM 101 CA GLY A 7 -17.953 -1.792 -2.912 1.00 0.00 C ATOM 102 C GLY A 7 -17.971 -3.103 -2.152 1.00 0.00 C ATOM 103 O GLY A 7 -16.937 -3.558 -1.661 1.00 0.00 O ATOM 0 H GLY A 7 -17.138 -1.732 -4.842 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.876 -0.967 -2.204 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.898 -1.670 -3.442 1.00 0.00 H new ATOM 107 N VAL A 8 -19.147 -3.713 -2.054 1.00 0.00 N ATOM 108 CA VAL A 8 -19.297 -4.979 -1.348 1.00 0.00 C ATOM 109 C VAL A 8 -19.429 -6.141 -2.326 1.00 0.00 C ATOM 110 O VAL A 8 -18.930 -7.238 -2.074 1.00 0.00 O ATOM 111 CB VAL A 8 -20.525 -4.964 -0.419 1.00 0.00 C ATOM 112 CG1 VAL A 8 -21.774 -5.392 -1.174 1.00 0.00 C ATOM 113 CG2 VAL A 8 -20.292 -5.859 0.789 1.00 0.00 C ATOM 0 H VAL A 8 -20.012 -3.350 -2.456 1.00 0.00 H new ATOM 0 HA VAL A 8 -18.398 -5.113 -0.746 1.00 0.00 H new ATOM 0 HB VAL A 8 -20.675 -3.944 -0.065 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -22.630 -5.375 -0.500 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -21.951 -4.707 -2.003 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -21.637 -6.402 -1.561 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -21.170 -5.836 1.434 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -20.114 -6.881 0.455 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -19.425 -5.502 1.344 1.00 0.00 H new ATOM 123 N SER A 9 -20.104 -5.893 -3.444 1.00 0.00 N ATOM 124 CA SER A 9 -20.302 -6.920 -4.460 1.00 0.00 C ATOM 125 C SER A 9 -19.840 -6.428 -5.828 1.00 0.00 C ATOM 126 O SER A 9 -19.973 -7.132 -6.829 1.00 0.00 O ATOM 127 CB SER A 9 -21.776 -7.326 -4.523 1.00 0.00 C ATOM 128 OG SER A 9 -21.973 -8.386 -5.442 1.00 0.00 O ATOM 0 H SER A 9 -20.523 -4.990 -3.669 1.00 0.00 H new ATOM 0 HA SER A 9 -19.704 -7.789 -4.185 1.00 0.00 H new ATOM 0 HB2 SER A 9 -22.115 -7.631 -3.533 1.00 0.00 H new ATOM 0 HB3 SER A 9 -22.381 -6.468 -4.817 1.00 0.00 H new ATOM 0 HG SER A 9 -21.437 -8.225 -6.246 1.00 0.00 H new ATOM 134 N GLY A 10 -19.297 -5.216 -5.863 1.00 0.00 N ATOM 135 CA GLY A 10 -18.824 -4.653 -7.114 1.00 0.00 C ATOM 136 C GLY A 10 -17.471 -3.984 -6.977 1.00 0.00 C ATOM 137 O GLY A 10 -17.172 -3.379 -5.946 1.00 0.00 O ATOM 0 H GLY A 10 -19.176 -4.614 -5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -18.761 -5.443 -7.863 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -19.550 -3.926 -7.478 1.00 0.00 H new ATOM 141 N CYS A 11 -16.652 -4.091 -8.017 1.00 0.00 N ATOM 142 CA CYS A 11 -15.324 -3.491 -8.012 1.00 0.00 C ATOM 143 C CYS A 11 -15.157 -2.537 -9.190 1.00 0.00 C ATOM 144 O CYS A 11 -14.090 -2.467 -9.799 1.00 0.00 O ATOM 145 CB CYS A 11 -14.248 -4.578 -8.063 1.00 0.00 C ATOM 146 SG CYS A 11 -12.982 -4.435 -6.761 1.00 0.00 S ATOM 0 H CYS A 11 -16.885 -4.589 -8.876 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.211 -2.924 -7.088 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.728 -5.553 -7.982 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.758 -4.544 -9.036 1.00 0.00 H new ATOM 151 N HIS A 12 -16.220 -1.804 -9.504 1.00 0.00 N ATOM 152 CA HIS A 12 -16.196 -0.853 -10.610 1.00 0.00 C ATOM 153 C HIS A 12 -16.931 0.430 -10.236 1.00 0.00 C ATOM 154 O HIS A 12 -17.786 0.906 -10.983 1.00 0.00 O ATOM 155 CB HIS A 12 -16.833 -1.475 -11.855 1.00 0.00 C ATOM 156 CG HIS A 12 -16.000 -1.331 -13.091 1.00 0.00 C ATOM 157 ND1 HIS A 12 -16.253 -0.387 -14.063 1.00 0.00 N ATOM 158 CD2 HIS A 12 -14.912 -2.021 -13.512 1.00 0.00 C ATOM 159 CE1 HIS A 12 -15.359 -0.502 -15.030 1.00 0.00 C ATOM 160 NE2 HIS A 12 -14.534 -1.486 -14.719 1.00 0.00 N ATOM 0 H HIS A 12 -17.110 -1.850 -9.008 1.00 0.00 H new ATOM 0 HA HIS A 12 -15.156 -0.606 -10.826 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -17.013 -2.534 -11.670 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -17.805 -1.011 -12.026 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -14.432 -2.839 -12.995 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -15.311 0.105 -15.922 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.744 -1.798 -15.284 1.00 0.00 H new ATOM 169 N LEU A 13 -16.599 0.980 -9.072 1.00 0.00 N ATOM 170 CA LEU A 13 -17.228 2.197 -8.593 1.00 0.00 C ATOM 171 C LEU A 13 -16.347 3.413 -8.858 1.00 0.00 C ATOM 172 O LEU A 13 -15.151 3.402 -8.565 1.00 0.00 O ATOM 173 CB LEU A 13 -17.507 2.073 -7.098 1.00 0.00 C ATOM 174 CG LEU A 13 -18.364 0.871 -6.695 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.482 -0.322 -6.361 1.00 0.00 C ATOM 176 CD2 LEU A 13 -19.256 1.224 -5.516 1.00 0.00 C ATOM 0 H LEU A 13 -15.893 0.596 -8.443 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.165 2.335 -9.132 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.555 2.014 -6.570 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -18.003 2.983 -6.760 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.001 0.602 -7.538 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.107 -1.168 -6.076 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -16.885 -0.589 -7.233 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.821 -0.065 -5.534 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.858 0.357 -5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -18.638 1.518 -4.668 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.912 2.050 -5.791 1.00 0.00 H new ATOM 188 N LYS A 14 -16.945 4.461 -9.415 1.00 0.00 N ATOM 189 CA LYS A 14 -16.222 5.683 -9.721 1.00 0.00 C ATOM 190 C LYS A 14 -16.463 6.741 -8.648 1.00 0.00 C ATOM 191 O LYS A 14 -17.591 7.191 -8.449 1.00 0.00 O ATOM 192 CB LYS A 14 -16.662 6.214 -11.082 1.00 0.00 C ATOM 193 CG LYS A 14 -16.979 7.699 -11.079 1.00 0.00 C ATOM 194 CD LYS A 14 -18.299 7.989 -11.774 1.00 0.00 C ATOM 195 CE LYS A 14 -18.154 7.951 -13.287 1.00 0.00 C ATOM 196 NZ LYS A 14 -19.414 8.342 -13.976 1.00 0.00 N ATOM 0 H LYS A 14 -17.934 4.485 -9.664 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.156 5.457 -9.746 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -15.875 6.020 -11.811 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -17.543 5.663 -11.411 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -17.020 8.061 -10.052 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.177 8.244 -11.577 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.044 7.258 -11.461 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.665 8.969 -11.467 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -17.351 8.622 -13.592 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -17.866 6.947 -13.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -19.273 8.303 -15.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -20.175 7.687 -13.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -19.675 9.310 -13.699 1.00 0.00 H new ATOM 210 N ILE A 15 -15.396 7.134 -7.960 1.00 0.00 N ATOM 211 CA ILE A 15 -15.494 8.138 -6.909 1.00 0.00 C ATOM 212 C ILE A 15 -14.738 9.406 -7.287 1.00 0.00 C ATOM 213 O ILE A 15 -13.798 9.367 -8.080 1.00 0.00 O ATOM 214 CB ILE A 15 -14.945 7.607 -5.570 1.00 0.00 C ATOM 215 CG1 ILE A 15 -14.413 8.761 -4.719 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.855 6.575 -5.815 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.406 8.328 -3.676 1.00 0.00 C ATOM 0 H ILE A 15 -14.454 6.772 -8.112 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.553 8.370 -6.793 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.758 7.125 -5.027 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.952 9.501 -5.373 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -15.250 9.252 -4.223 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.478 6.210 -4.860 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -14.265 5.742 -6.386 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -13.040 7.033 -6.376 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.072 9.197 -3.110 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.869 7.610 -2.999 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.551 7.864 -4.167 1.00 0.00 H new ATOM 229 N THR A 16 -15.155 10.531 -6.714 1.00 0.00 N ATOM 230 CA THR A 16 -14.516 11.813 -6.991 1.00 0.00 C ATOM 231 C THR A 16 -13.585 12.213 -5.850 1.00 0.00 C ATOM 232 O THR A 16 -14.033 12.461 -4.730 1.00 0.00 O ATOM 233 CB THR A 16 -15.572 12.897 -7.207 1.00 0.00 C ATOM 234 OG1 THR A 16 -16.510 12.495 -8.189 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.988 14.222 -7.647 1.00 0.00 C ATOM 0 H THR A 16 -15.932 10.581 -6.055 1.00 0.00 H new ATOM 0 HA THR A 16 -13.924 11.707 -7.900 1.00 0.00 H new ATOM 0 HB THR A 16 -16.049 13.032 -6.236 1.00 0.00 H new ATOM 0 HG1 THR A 16 -17.178 13.201 -8.312 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.791 14.947 -7.782 1.00 0.00 H new ATOM 0 HG22 THR A 16 -14.296 14.585 -6.887 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.456 14.090 -8.589 1.00 0.00 H new ATOM 243 N CYS A 17 -12.291 12.273 -6.143 1.00 0.00 N ATOM 244 CA CYS A 17 -11.297 12.642 -5.142 1.00 0.00 C ATOM 245 C CYS A 17 -11.082 14.153 -5.119 1.00 0.00 C ATOM 246 O CYS A 17 -10.703 14.751 -6.126 1.00 0.00 O ATOM 247 CB CYS A 17 -9.973 11.929 -5.424 1.00 0.00 C ATOM 248 SG CYS A 17 -10.164 10.283 -6.180 1.00 0.00 S ATOM 0 H CYS A 17 -11.906 12.071 -7.066 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.668 12.333 -4.165 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.370 12.553 -6.084 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.421 11.826 -4.490 1.00 0.00 H new ATOM 253 N SER A 18 -11.328 14.762 -3.964 1.00 0.00 N ATOM 254 CA SER A 18 -11.163 16.203 -3.809 1.00 0.00 C ATOM 255 C SER A 18 -9.763 16.642 -4.221 1.00 0.00 C ATOM 256 O SER A 18 -8.963 15.837 -4.698 1.00 0.00 O ATOM 257 CB SER A 18 -11.432 16.613 -2.359 1.00 0.00 C ATOM 258 OG SER A 18 -11.745 15.486 -1.560 1.00 0.00 O ATOM 0 H SER A 18 -11.642 14.280 -3.122 1.00 0.00 H new ATOM 0 HA SER A 18 -11.883 16.697 -4.461 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.556 17.119 -1.952 1.00 0.00 H new ATOM 0 HB3 SER A 18 -12.256 17.326 -2.326 1.00 0.00 H new ATOM 0 HG SER A 18 -11.911 15.774 -0.638 1.00 0.00 H new ATOM 264 N ALA A 19 -9.475 17.925 -4.032 1.00 0.00 N ATOM 265 CA ALA A 19 -8.173 18.476 -4.384 1.00 0.00 C ATOM 266 C ALA A 19 -7.072 17.877 -3.518 1.00 0.00 C ATOM 267 O ALA A 19 -5.885 18.067 -3.784 1.00 0.00 O ATOM 268 CB ALA A 19 -8.191 19.991 -4.249 1.00 0.00 C ATOM 0 H ALA A 19 -10.127 18.603 -3.637 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.962 18.217 -5.421 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.213 20.392 -4.515 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.947 20.407 -4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.427 20.262 -3.220 1.00 0.00 H new ATOM 274 N GLU A 20 -7.472 17.149 -2.480 1.00 0.00 N ATOM 275 CA GLU A 20 -6.519 16.517 -1.575 1.00 0.00 C ATOM 276 C GLU A 20 -5.923 15.266 -2.211 1.00 0.00 C ATOM 277 O GLU A 20 -4.705 15.084 -2.227 1.00 0.00 O ATOM 278 CB GLU A 20 -7.199 16.159 -0.253 1.00 0.00 C ATOM 279 CG GLU A 20 -6.412 16.595 0.973 1.00 0.00 C ATOM 280 CD GLU A 20 -5.972 15.425 1.831 1.00 0.00 C ATOM 281 OE1 GLU A 20 -5.593 14.380 1.261 1.00 0.00 O ATOM 282 OE2 GLU A 20 -6.009 15.553 3.073 1.00 0.00 O ATOM 0 H GLU A 20 -8.450 16.982 -2.245 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.714 17.224 -1.378 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.186 16.621 -0.225 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.351 15.080 -0.212 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.534 17.158 0.655 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.024 17.270 1.572 1.00 0.00 H new ATOM 289 N GLU A 21 -6.790 14.407 -2.738 1.00 0.00 N ATOM 290 CA GLU A 21 -6.353 13.174 -3.381 1.00 0.00 C ATOM 291 C GLU A 21 -6.464 13.290 -4.897 1.00 0.00 C ATOM 292 O GLU A 21 -7.512 13.661 -5.425 1.00 0.00 O ATOM 293 CB GLU A 21 -7.188 11.993 -2.884 1.00 0.00 C ATOM 294 CG GLU A 21 -8.021 12.314 -1.653 1.00 0.00 C ATOM 295 CD GLU A 21 -7.484 11.655 -0.398 1.00 0.00 C ATOM 296 OE1 GLU A 21 -6.250 11.662 -0.205 1.00 0.00 O ATOM 297 OE2 GLU A 21 -8.297 11.132 0.394 1.00 0.00 O ATOM 0 H GLU A 21 -7.801 14.543 -2.732 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.308 13.004 -3.121 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.850 11.664 -3.685 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.524 11.159 -2.656 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.048 13.394 -1.509 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.048 11.989 -1.819 1.00 0.00 H new ATOM 304 N THR A 22 -5.377 12.977 -5.593 1.00 0.00 N ATOM 305 CA THR A 22 -5.356 13.054 -7.050 1.00 0.00 C ATOM 306 C THR A 22 -4.771 11.784 -7.660 1.00 0.00 C ATOM 307 O THR A 22 -4.799 11.600 -8.877 1.00 0.00 O ATOM 308 CB THR A 22 -4.549 14.270 -7.503 1.00 0.00 C ATOM 309 OG1 THR A 22 -3.236 13.889 -7.876 1.00 0.00 O ATOM 310 CG2 THR A 22 -4.431 15.340 -6.440 1.00 0.00 C ATOM 0 H THR A 22 -4.500 12.668 -5.173 1.00 0.00 H new ATOM 0 HA THR A 22 -6.384 13.157 -7.396 1.00 0.00 H new ATOM 0 HB THR A 22 -5.098 14.681 -8.350 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.735 14.680 -8.165 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.846 16.174 -6.827 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.426 15.691 -6.165 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.936 14.927 -5.561 1.00 0.00 H new ATOM 318 N PHE A 23 -4.238 10.912 -6.810 1.00 0.00 N ATOM 319 CA PHE A 23 -3.645 9.665 -7.269 1.00 0.00 C ATOM 320 C PHE A 23 -4.608 8.498 -7.073 1.00 0.00 C ATOM 321 O PHE A 23 -5.392 8.480 -6.125 1.00 0.00 O ATOM 322 CB PHE A 23 -2.341 9.400 -6.519 1.00 0.00 C ATOM 323 CG PHE A 23 -1.135 10.003 -7.182 1.00 0.00 C ATOM 324 CD1 PHE A 23 -1.281 10.985 -8.147 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.142 9.588 -6.839 1.00 0.00 C ATOM 326 CE1 PHE A 23 -0.176 11.545 -8.759 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.252 10.144 -7.448 1.00 0.00 C ATOM 328 CZ PHE A 23 1.092 11.123 -8.409 1.00 0.00 C ATOM 0 H PHE A 23 -4.206 11.048 -5.800 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.434 9.758 -8.334 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.426 9.797 -5.507 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.196 8.324 -6.428 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.270 11.317 -8.425 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.272 8.822 -6.088 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -0.303 12.311 -9.510 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.243 9.813 -7.173 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.957 11.558 -8.886 1.00 0.00 H new ATOM 338 N CYS A 24 -4.544 7.526 -7.977 1.00 0.00 N ATOM 339 CA CYS A 24 -5.410 6.356 -7.904 1.00 0.00 C ATOM 340 C CYS A 24 -4.601 5.096 -7.615 1.00 0.00 C ATOM 341 O CYS A 24 -3.930 4.561 -8.498 1.00 0.00 O ATOM 342 CB CYS A 24 -6.187 6.187 -9.212 1.00 0.00 C ATOM 343 SG CYS A 24 -7.728 7.157 -9.294 1.00 0.00 S ATOM 0 H CYS A 24 -3.901 7.526 -8.769 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.115 6.509 -7.087 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.544 6.476 -10.044 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.427 5.132 -9.346 1.00 0.00 H new ATOM 348 N TYR A 25 -4.668 4.626 -6.373 1.00 0.00 N ATOM 349 CA TYR A 25 -3.943 3.430 -5.968 1.00 0.00 C ATOM 350 C TYR A 25 -4.868 2.218 -5.936 1.00 0.00 C ATOM 351 O TYR A 25 -5.906 2.233 -5.273 1.00 0.00 O ATOM 352 CB TYR A 25 -3.301 3.637 -4.594 1.00 0.00 C ATOM 353 CG TYR A 25 -4.130 3.099 -3.450 1.00 0.00 C ATOM 354 CD1 TYR A 25 -5.329 3.701 -3.091 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.711 1.991 -2.725 1.00 0.00 C ATOM 356 CE1 TYR A 25 -6.088 3.213 -2.043 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.464 1.496 -1.678 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.650 2.111 -1.340 1.00 0.00 C ATOM 359 OH TYR A 25 -6.403 1.621 -0.297 1.00 0.00 O ATOM 0 H TYR A 25 -5.218 5.057 -5.630 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.158 3.245 -6.702 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.324 3.153 -4.582 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.131 4.702 -4.439 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.674 4.565 -3.640 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.780 1.508 -2.984 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.018 3.692 -1.777 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.125 0.631 -1.127 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.877 1.651 0.529 1.00 0.00 H new ATOM 369 N LYS A 26 -4.484 1.170 -6.656 1.00 0.00 N ATOM 370 CA LYS A 26 -5.278 -0.052 -6.713 1.00 0.00 C ATOM 371 C LYS A 26 -4.449 -1.256 -6.279 1.00 0.00 C ATOM 372 O LYS A 26 -3.638 -1.772 -7.048 1.00 0.00 O ATOM 373 CB LYS A 26 -5.812 -0.271 -8.130 1.00 0.00 C ATOM 374 CG LYS A 26 -6.900 -1.329 -8.214 1.00 0.00 C ATOM 375 CD LYS A 26 -6.311 -2.725 -8.330 1.00 0.00 C ATOM 376 CE LYS A 26 -5.533 -2.896 -9.624 1.00 0.00 C ATOM 377 NZ LYS A 26 -5.383 -4.329 -9.999 1.00 0.00 N ATOM 0 H LYS A 26 -3.627 1.142 -7.209 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.119 0.056 -6.028 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.204 0.672 -8.511 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.986 -0.559 -8.780 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.533 -1.272 -7.329 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.538 -1.129 -9.075 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.654 -2.915 -7.481 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.111 -3.464 -8.285 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.042 -2.363 -10.427 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.547 -2.444 -9.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.376 -4.546 -10.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.759 -4.928 -9.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.908 -4.515 -10.877 1.00 0.00 H new ATOM 391 N TRP A 27 -4.655 -1.697 -5.043 1.00 0.00 N ATOM 392 CA TRP A 27 -3.923 -2.840 -4.511 1.00 0.00 C ATOM 393 C TRP A 27 -4.770 -4.108 -4.571 1.00 0.00 C ATOM 394 O TRP A 27 -5.969 -4.079 -4.290 1.00 0.00 O ATOM 395 CB TRP A 27 -3.493 -2.569 -3.067 1.00 0.00 C ATOM 396 CG TRP A 27 -2.967 -3.783 -2.365 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.712 -4.311 -2.468 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.682 -4.623 -1.449 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.602 -5.427 -1.674 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.797 -5.638 -1.037 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.982 -4.614 -0.936 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.173 -6.634 -0.138 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.353 -5.603 -0.043 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.451 -6.600 0.348 1.00 0.00 C ATOM 0 H TRP A 27 -5.321 -1.281 -4.392 1.00 0.00 H new ATOM 0 HA TRP A 27 -3.036 -2.989 -5.127 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.725 -1.795 -3.064 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.344 -2.176 -2.510 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.921 -3.910 -3.084 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.767 -6.004 -1.575 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.684 -3.849 -1.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.480 -7.405 0.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.355 -5.606 0.359 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.771 -7.358 1.048 1.00 0.00 H new ATOM 415 N LEU A 28 -4.140 -5.221 -4.935 1.00 0.00 N ATOM 416 CA LEU A 28 -4.837 -6.499 -5.026 1.00 0.00 C ATOM 417 C LEU A 28 -4.073 -7.589 -4.282 1.00 0.00 C ATOM 418 O LEU A 28 -2.880 -7.792 -4.509 1.00 0.00 O ATOM 419 CB LEU A 28 -5.025 -6.900 -6.490 1.00 0.00 C ATOM 420 CG LEU A 28 -5.899 -8.136 -6.715 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.974 -8.233 -5.643 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.528 -8.098 -8.100 1.00 0.00 C ATOM 0 H LEU A 28 -3.149 -5.263 -5.172 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.816 -6.384 -4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.465 -6.060 -7.028 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.044 -7.082 -6.930 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.267 -9.021 -6.648 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.585 -9.118 -5.820 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.504 -8.307 -4.662 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.604 -7.344 -5.678 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.146 -8.984 -8.243 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.146 -7.205 -8.194 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.743 -8.077 -8.856 1.00 0.00 H new ATOM 434 N ASN A 29 -4.768 -8.288 -3.391 1.00 0.00 N ATOM 435 CA ASN A 29 -4.155 -9.358 -2.611 1.00 0.00 C ATOM 436 C ASN A 29 -4.593 -10.726 -3.125 1.00 0.00 C ATOM 437 O ASN A 29 -5.771 -11.078 -3.059 1.00 0.00 O ATOM 438 CB ASN A 29 -4.524 -9.215 -1.133 1.00 0.00 C ATOM 439 CG ASN A 29 -3.993 -10.359 -0.291 1.00 0.00 C ATOM 440 OD1 ASN A 29 -4.720 -10.945 0.510 1.00 0.00 O ATOM 441 ND2 ASN A 29 -2.717 -10.683 -0.470 1.00 0.00 N ATOM 0 H ASN A 29 -5.756 -8.133 -3.191 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.073 -9.278 -2.719 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.129 -8.273 -0.752 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.609 -9.168 -1.035 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.304 -11.445 0.068 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.150 -10.170 -1.145 1.00 0.00 H new ATOM 448 N LYS A 30 -3.636 -11.493 -3.636 1.00 0.00 N ATOM 449 CA LYS A 30 -3.919 -12.821 -4.162 1.00 0.00 C ATOM 450 C LYS A 30 -3.840 -13.871 -3.058 1.00 0.00 C ATOM 451 O LYS A 30 -3.681 -15.062 -3.331 1.00 0.00 O ATOM 452 CB LYS A 30 -2.935 -13.165 -5.280 1.00 0.00 C ATOM 453 CG LYS A 30 -3.416 -12.752 -6.661 1.00 0.00 C ATOM 454 CD LYS A 30 -3.063 -13.795 -7.708 1.00 0.00 C ATOM 455 CE LYS A 30 -3.915 -15.045 -7.559 1.00 0.00 C ATOM 456 NZ LYS A 30 -3.436 -16.151 -8.433 1.00 0.00 N ATOM 0 H LYS A 30 -2.656 -11.216 -3.697 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.932 -12.820 -4.564 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.981 -12.678 -5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.752 -14.240 -5.274 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.496 -12.604 -6.642 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.968 -11.796 -6.933 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.203 -13.374 -8.704 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.009 -14.059 -7.619 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.901 -15.372 -6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.950 -14.810 -7.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.043 -16.985 -8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.473 -15.849 -9.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.456 -16.393 -8.181 1.00 0.00 H new ATOM 470 N ILE A 31 -3.949 -13.424 -1.811 1.00 0.00 N ATOM 471 CA ILE A 31 -3.888 -14.326 -0.668 1.00 0.00 C ATOM 472 C ILE A 31 -5.230 -14.394 0.054 1.00 0.00 C ATOM 473 O ILE A 31 -5.696 -15.475 0.418 1.00 0.00 O ATOM 474 CB ILE A 31 -2.802 -13.890 0.334 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.412 -14.032 -0.291 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.899 -14.708 1.612 1.00 0.00 C ATOM 477 CD1 ILE A 31 -0.942 -15.466 -0.396 1.00 0.00 C ATOM 0 H ILE A 31 -4.080 -12.442 -1.567 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.639 -15.313 -1.059 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.962 -12.841 0.584 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.423 -13.588 -1.286 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.695 -13.466 0.304 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.125 -14.387 2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.879 -14.560 2.065 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.763 -15.764 1.379 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.050 -15.492 -0.848 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.899 -15.909 0.599 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.638 -16.032 -1.015 1.00 0.00 H new ATOM 489 N SER A 32 -5.847 -13.236 0.260 1.00 0.00 N ATOM 490 CA SER A 32 -7.136 -13.166 0.940 1.00 0.00 C ATOM 491 C SER A 32 -8.212 -12.603 0.016 1.00 0.00 C ATOM 492 O SER A 32 -9.404 -12.817 0.233 1.00 0.00 O ATOM 493 CB SER A 32 -7.026 -12.302 2.198 1.00 0.00 C ATOM 494 OG SER A 32 -8.308 -11.935 2.679 1.00 0.00 O ATOM 0 H SER A 32 -5.476 -12.333 -0.034 1.00 0.00 H new ATOM 0 HA SER A 32 -7.422 -14.178 1.225 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.486 -12.848 2.972 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.447 -11.405 1.978 1.00 0.00 H new ATOM 0 HG SER A 32 -8.210 -11.385 3.484 1.00 0.00 H new ATOM 500 N ASN A 33 -7.781 -11.883 -1.015 1.00 0.00 N ATOM 501 CA ASN A 33 -8.707 -11.290 -1.973 1.00 0.00 C ATOM 502 C ASN A 33 -9.061 -9.861 -1.574 1.00 0.00 C ATOM 503 O ASN A 33 -10.063 -9.309 -2.029 1.00 0.00 O ATOM 504 CB ASN A 33 -9.979 -12.133 -2.074 1.00 0.00 C ATOM 505 CG ASN A 33 -10.754 -11.860 -3.349 1.00 0.00 C ATOM 506 OD1 ASN A 33 -10.306 -10.871 -4.114 1.00 0.00 O flip ATOM 507 ND2 ASN A 33 -11.741 -12.533 -3.644 1.00 0.00 N flip ATOM 0 H ASN A 33 -6.797 -11.696 -1.208 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.217 -11.266 -2.946 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.716 -13.190 -2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.616 -11.929 -1.214 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.050 -13.284 -3.026 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.250 -12.340 -4.506 1.00 0.00 H new ATOM 514 N GLU A 34 -8.232 -9.265 -0.723 1.00 0.00 N ATOM 515 CA GLU A 34 -8.458 -7.900 -0.265 1.00 0.00 C ATOM 516 C GLU A 34 -7.813 -6.896 -1.214 1.00 0.00 C ATOM 517 O GLU A 34 -6.648 -7.039 -1.584 1.00 0.00 O ATOM 518 CB GLU A 34 -7.900 -7.715 1.147 1.00 0.00 C ATOM 519 CG GLU A 34 -8.972 -7.497 2.201 1.00 0.00 C ATOM 520 CD GLU A 34 -8.739 -6.242 3.019 1.00 0.00 C ATOM 521 OE1 GLU A 34 -7.968 -6.309 4.001 1.00 0.00 O ATOM 522 OE2 GLU A 34 -9.324 -5.194 2.678 1.00 0.00 O ATOM 0 H GLU A 34 -7.398 -9.707 -0.337 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.533 -7.721 -0.250 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.313 -8.593 1.414 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.220 -6.863 1.151 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.946 -7.434 1.716 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.003 -8.360 2.867 1.00 0.00 H new ATOM 529 N ARG A 35 -8.576 -5.882 -1.608 1.00 0.00 N ATOM 530 CA ARG A 35 -8.074 -4.857 -2.516 1.00 0.00 C ATOM 531 C ARG A 35 -8.191 -3.471 -1.893 1.00 0.00 C ATOM 532 O ARG A 35 -9.225 -3.119 -1.325 1.00 0.00 O ATOM 533 CB ARG A 35 -8.840 -4.899 -3.839 1.00 0.00 C ATOM 534 CG ARG A 35 -9.869 -6.015 -3.911 1.00 0.00 C ATOM 535 CD ARG A 35 -9.529 -7.017 -5.003 1.00 0.00 C ATOM 536 NE ARG A 35 -10.391 -6.866 -6.171 1.00 0.00 N ATOM 537 CZ ARG A 35 -10.501 -7.782 -7.127 1.00 0.00 C ATOM 538 NH1 ARG A 35 -9.805 -8.908 -7.053 1.00 0.00 N ATOM 539 NH2 ARG A 35 -11.308 -7.574 -8.159 1.00 0.00 N ATOM 0 H ARG A 35 -9.543 -5.748 -1.313 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.020 -5.062 -2.706 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.342 -3.943 -3.989 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.129 -5.018 -4.657 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.921 -6.526 -2.950 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.855 -5.590 -4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.488 -6.889 -5.301 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.626 -8.029 -4.609 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.939 -6.010 -6.258 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.184 -9.072 -6.261 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.891 -9.610 -7.788 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.846 -6.709 -8.220 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.391 -8.279 -8.892 1.00 0.00 H new ATOM 553 N TRP A 36 -7.125 -2.686 -2.009 1.00 0.00 N ATOM 554 CA TRP A 36 -7.109 -1.336 -1.461 1.00 0.00 C ATOM 555 C TRP A 36 -7.170 -0.300 -2.579 1.00 0.00 C ATOM 556 O TRP A 36 -6.141 0.207 -3.027 1.00 0.00 O ATOM 557 CB TRP A 36 -5.853 -1.122 -0.611 1.00 0.00 C ATOM 558 CG TRP A 36 -5.868 -1.897 0.671 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.900 -1.995 1.559 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.800 -2.686 1.209 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.540 -2.796 2.615 1.00 0.00 N ATOM 562 CE2 TRP A 36 -5.256 -3.231 2.423 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.503 -2.984 0.781 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -4.460 -4.058 3.214 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.714 -3.804 1.566 1.00 0.00 C ATOM 566 CH2 TRP A 36 -3.195 -4.333 2.770 1.00 0.00 C ATOM 0 H TRP A 36 -6.262 -2.962 -2.477 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.988 -1.213 -0.828 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.976 -1.409 -1.191 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.752 -0.061 -0.385 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.860 -1.513 1.447 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -7.132 -3.029 3.412 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -3.124 -2.581 -0.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.828 -4.467 4.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.710 -4.040 1.245 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.554 -4.971 3.360 1.00 0.00 H new ATOM 577 N LEU A 37 -8.382 0.004 -3.027 1.00 0.00 N ATOM 578 CA LEU A 37 -8.584 0.977 -4.094 1.00 0.00 C ATOM 579 C LEU A 37 -9.089 2.303 -3.536 1.00 0.00 C ATOM 580 O LEU A 37 -10.034 2.337 -2.750 1.00 0.00 O ATOM 581 CB LEU A 37 -9.577 0.434 -5.123 1.00 0.00 C ATOM 582 CG LEU A 37 -8.964 -0.451 -6.209 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.398 -1.726 -5.604 1.00 0.00 C ATOM 584 CD2 LEU A 37 -9.999 -0.779 -7.276 1.00 0.00 C ATOM 0 H LEU A 37 -9.242 -0.410 -2.667 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.623 1.151 -4.579 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.343 -0.138 -4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.078 1.276 -5.601 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.147 0.097 -6.678 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.966 -2.342 -6.393 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.626 -1.472 -4.878 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.196 -2.278 -5.107 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.546 -1.409 -8.041 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -10.837 -1.307 -6.820 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.357 0.144 -7.732 1.00 0.00 H new ATOM 596 N GLY A 38 -8.449 3.392 -3.949 1.00 0.00 N ATOM 597 CA GLY A 38 -8.847 4.707 -3.480 1.00 0.00 C ATOM 598 C GLY A 38 -7.913 5.801 -3.960 1.00 0.00 C ATOM 599 O GLY A 38 -7.011 5.548 -4.760 1.00 0.00 O ATOM 0 H GLY A 38 -7.663 3.388 -4.599 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.859 4.921 -3.824 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.873 4.708 -2.390 1.00 0.00 H new ATOM 603 N CYS A 39 -8.129 7.018 -3.474 1.00 0.00 N ATOM 604 CA CYS A 39 -7.307 8.152 -3.858 1.00 0.00 C ATOM 605 C CYS A 39 -6.250 8.446 -2.799 1.00 0.00 C ATOM 606 O CYS A 39 -6.541 8.459 -1.603 1.00 0.00 O ATOM 607 CB CYS A 39 -8.187 9.381 -4.066 1.00 0.00 C ATOM 608 SG CYS A 39 -9.877 9.000 -4.632 1.00 0.00 S ATOM 0 H CYS A 39 -8.871 7.242 -2.811 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.798 7.906 -4.790 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.246 9.935 -3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.710 10.036 -4.795 1.00 0.00 H new ATOM 613 N ALA A 40 -5.022 8.684 -3.248 1.00 0.00 N ATOM 614 CA ALA A 40 -3.920 8.981 -2.342 1.00 0.00 C ATOM 615 C ALA A 40 -3.077 10.137 -2.867 1.00 0.00 C ATOM 616 O ALA A 40 -3.260 10.588 -3.998 1.00 0.00 O ATOM 617 CB ALA A 40 -3.058 7.744 -2.141 1.00 0.00 C ATOM 0 H ALA A 40 -4.765 8.677 -4.235 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.339 9.279 -1.381 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.238 7.978 -1.462 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.664 6.944 -1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.654 7.422 -3.101 1.00 0.00 H new ATOM 623 N LYS A 41 -2.154 10.613 -2.039 1.00 0.00 N ATOM 624 CA LYS A 41 -1.283 11.718 -2.420 1.00 0.00 C ATOM 625 C LYS A 41 -0.046 11.209 -3.152 1.00 0.00 C ATOM 626 O LYS A 41 0.389 11.798 -4.142 1.00 0.00 O ATOM 627 CB LYS A 41 -0.868 12.511 -1.181 1.00 0.00 C ATOM 628 CG LYS A 41 -1.420 11.944 0.116 1.00 0.00 C ATOM 629 CD LYS A 41 -2.830 12.441 0.385 1.00 0.00 C ATOM 630 CE LYS A 41 -3.662 11.392 1.103 1.00 0.00 C ATOM 631 NZ LYS A 41 -2.814 10.344 1.734 1.00 0.00 N ATOM 0 H LYS A 41 -1.990 10.251 -1.100 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.836 12.371 -3.095 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.220 12.536 -1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.205 13.542 -1.290 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.420 10.855 0.067 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.769 12.226 0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.788 13.349 0.987 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.310 12.705 -0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.272 11.874 1.867 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.348 10.926 0.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.363 9.846 2.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.504 9.665 1.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.981 10.788 2.171 1.00 0.00 H new ATOM 645 N THR A 42 0.517 10.111 -2.659 1.00 0.00 N ATOM 646 CA THR A 42 1.705 9.521 -3.267 1.00 0.00 C ATOM 647 C THR A 42 1.387 8.156 -3.866 1.00 0.00 C ATOM 648 O THR A 42 0.231 7.848 -4.157 1.00 0.00 O ATOM 649 CB THR A 42 2.821 9.388 -2.229 1.00 0.00 C ATOM 650 OG1 THR A 42 2.923 8.052 -1.771 1.00 0.00 O ATOM 651 CG2 THR A 42 2.620 10.275 -1.019 1.00 0.00 C ATOM 0 H THR A 42 0.170 9.611 -1.840 1.00 0.00 H new ATOM 0 HA THR A 42 2.040 10.180 -4.068 1.00 0.00 H new ATOM 0 HB THR A 42 3.731 9.700 -2.741 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.643 7.987 -1.109 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.446 10.132 -0.322 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.587 11.318 -1.334 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.682 10.014 -0.528 1.00 0.00 H new ATOM 659 N CYS A 43 2.420 7.339 -4.048 1.00 0.00 N ATOM 660 CA CYS A 43 2.248 6.006 -4.613 1.00 0.00 C ATOM 661 C CYS A 43 2.693 4.931 -3.629 1.00 0.00 C ATOM 662 O CYS A 43 3.575 5.160 -2.800 1.00 0.00 O ATOM 663 CB CYS A 43 3.035 5.873 -5.916 1.00 0.00 C ATOM 664 SG CYS A 43 3.051 4.186 -6.602 1.00 0.00 S ATOM 0 H CYS A 43 3.384 7.577 -3.813 1.00 0.00 H new ATOM 0 HA CYS A 43 1.187 5.866 -4.820 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.610 6.551 -6.656 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.062 6.194 -5.742 1.00 0.00 H new ATOM 669 N THR A 44 2.079 3.758 -3.729 1.00 0.00 N ATOM 670 CA THR A 44 2.410 2.643 -2.851 1.00 0.00 C ATOM 671 C THR A 44 2.533 1.349 -3.647 1.00 0.00 C ATOM 672 O THR A 44 2.358 0.256 -3.108 1.00 0.00 O ATOM 673 CB THR A 44 1.347 2.487 -1.764 1.00 0.00 C ATOM 674 OG1 THR A 44 1.863 1.771 -0.656 1.00 0.00 O ATOM 675 CG2 THR A 44 0.109 1.764 -2.242 1.00 0.00 C ATOM 0 H THR A 44 1.348 3.555 -4.411 1.00 0.00 H new ATOM 0 HA THR A 44 3.370 2.855 -2.380 1.00 0.00 H new ATOM 0 HB THR A 44 1.070 3.503 -1.481 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.237 0.919 -0.963 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.606 1.686 -1.423 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.341 2.319 -3.065 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.380 0.765 -2.583 1.00 0.00 H new ATOM 683 N GLU A 45 2.839 1.481 -4.934 1.00 0.00 N ATOM 684 CA GLU A 45 2.987 0.330 -5.808 1.00 0.00 C ATOM 685 C GLU A 45 3.591 -0.853 -5.059 1.00 0.00 C ATOM 686 O GLU A 45 4.589 -0.711 -4.353 1.00 0.00 O ATOM 687 CB GLU A 45 3.863 0.698 -7.003 1.00 0.00 C ATOM 688 CG GLU A 45 3.234 0.361 -8.343 1.00 0.00 C ATOM 689 CD GLU A 45 4.173 -0.408 -9.251 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.355 -0.019 -9.350 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.726 -1.399 -9.865 1.00 0.00 O ATOM 0 H GLU A 45 2.989 2.379 -5.393 1.00 0.00 H new ATOM 0 HA GLU A 45 1.998 0.037 -6.161 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.078 1.766 -6.970 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.817 0.178 -6.918 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.331 -0.227 -8.179 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.929 1.282 -8.839 1.00 0.00 H new ATOM 698 N ILE A 46 2.979 -2.021 -5.222 1.00 0.00 N ATOM 699 CA ILE A 46 3.450 -3.229 -4.569 1.00 0.00 C ATOM 700 C ILE A 46 3.377 -4.422 -5.515 1.00 0.00 C ATOM 701 O ILE A 46 2.497 -5.275 -5.390 1.00 0.00 O ATOM 702 CB ILE A 46 2.635 -3.539 -3.298 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.621 -2.326 -2.367 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.207 -4.756 -2.586 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.284 -2.098 -1.692 1.00 0.00 C ATOM 0 H ILE A 46 2.152 -2.153 -5.804 1.00 0.00 H new ATOM 0 HA ILE A 46 4.488 -3.054 -4.286 1.00 0.00 H new ATOM 0 HB ILE A 46 1.608 -3.762 -3.587 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.387 -2.456 -1.603 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.887 -1.437 -2.938 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.621 -4.962 -1.690 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.169 -5.618 -3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.242 -4.560 -2.305 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.347 -1.222 -1.047 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.517 -1.937 -2.449 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.025 -2.971 -1.094 1.00 0.00 H new ATOM 717 N ASP A 47 4.303 -4.471 -6.467 1.00 0.00 N ATOM 718 CA ASP A 47 4.343 -5.554 -7.441 1.00 0.00 C ATOM 719 C ASP A 47 5.263 -6.680 -6.981 1.00 0.00 C ATOM 720 O ASP A 47 6.487 -6.560 -7.041 1.00 0.00 O ATOM 721 CB ASP A 47 4.806 -5.026 -8.800 1.00 0.00 C ATOM 722 CG ASP A 47 3.653 -4.809 -9.760 1.00 0.00 C ATOM 723 OD1 ASP A 47 2.837 -5.740 -9.927 1.00 0.00 O ATOM 724 OD2 ASP A 47 3.566 -3.708 -10.345 1.00 0.00 O ATOM 0 H ASP A 47 5.036 -3.772 -6.584 1.00 0.00 H new ATOM 0 HA ASP A 47 3.334 -5.956 -7.535 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.339 -4.086 -8.659 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.513 -5.730 -9.239 1.00 0.00 H new ATOM 729 N THR A 48 4.664 -7.775 -6.527 1.00 0.00 N ATOM 730 CA THR A 48 5.424 -8.929 -6.062 1.00 0.00 C ATOM 731 C THR A 48 4.969 -10.189 -6.787 1.00 0.00 C ATOM 732 O THR A 48 4.918 -10.225 -8.016 1.00 0.00 O ATOM 733 CB THR A 48 5.255 -9.105 -4.552 1.00 0.00 C ATOM 734 OG1 THR A 48 3.942 -9.534 -4.241 1.00 0.00 O ATOM 735 CG2 THR A 48 5.522 -7.838 -3.768 1.00 0.00 C ATOM 0 H THR A 48 3.652 -7.888 -6.471 1.00 0.00 H new ATOM 0 HA THR A 48 6.478 -8.758 -6.280 1.00 0.00 H new ATOM 0 HB THR A 48 5.993 -9.853 -4.264 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.293 -8.916 -4.638 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.385 -8.033 -2.704 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.545 -7.508 -3.947 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.829 -7.060 -4.087 1.00 0.00 H new ATOM 743 N TRP A 49 4.635 -11.220 -6.021 1.00 0.00 N ATOM 744 CA TRP A 49 4.180 -12.478 -6.592 1.00 0.00 C ATOM 745 C TRP A 49 2.704 -12.708 -6.283 1.00 0.00 C ATOM 746 O TRP A 49 2.006 -13.405 -7.020 1.00 0.00 O ATOM 747 CB TRP A 49 5.016 -13.634 -6.044 1.00 0.00 C ATOM 748 CG TRP A 49 5.549 -13.383 -4.668 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.652 -12.648 -4.338 1.00 0.00 C ATOM 750 CD2 TRP A 49 5.006 -13.868 -3.434 1.00 0.00 C ATOM 751 NE1 TRP A 49 6.827 -12.645 -2.975 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.829 -13.387 -2.399 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.903 -14.662 -3.106 1.00 0.00 C ATOM 754 CZ2 TRP A 49 5.582 -13.674 -1.058 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.659 -14.944 -1.776 1.00 0.00 C ATOM 756 CH2 TRP A 49 4.496 -14.452 -0.766 1.00 0.00 C ATOM 0 H TRP A 49 4.671 -11.208 -5.002 1.00 0.00 H new ATOM 0 HA TRP A 49 4.302 -12.430 -7.674 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.407 -14.538 -6.030 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.850 -13.822 -6.720 1.00 0.00 H new ATOM 0 HD1 TRP A 49 7.293 -12.143 -5.045 1.00 0.00 H new ATOM 0 HE1 TRP A 49 7.577 -12.169 -2.474 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.254 -15.048 -3.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 6.225 -13.296 -0.277 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.808 -15.554 -1.510 1.00 0.00 H new ATOM 0 HH2 TRP A 49 4.279 -14.692 0.264 1.00 0.00 H new ATOM 767 N ASN A 50 2.235 -12.121 -5.186 1.00 0.00 N ATOM 768 CA ASN A 50 0.851 -12.264 -4.772 1.00 0.00 C ATOM 769 C ASN A 50 0.181 -10.902 -4.610 1.00 0.00 C ATOM 770 O ASN A 50 -1.026 -10.766 -4.813 1.00 0.00 O ATOM 771 CB ASN A 50 0.784 -13.029 -3.455 1.00 0.00 C ATOM 772 CG ASN A 50 1.805 -12.538 -2.445 1.00 0.00 C ATOM 773 OD1 ASN A 50 3.035 -12.322 -2.898 1.00 0.00 O flip ATOM 774 ND2 ASN A 50 1.490 -12.355 -1.269 1.00 0.00 N flip ATOM 0 H ASN A 50 2.800 -11.539 -4.567 1.00 0.00 H new ATOM 0 HA ASN A 50 0.319 -12.817 -5.546 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.216 -12.932 -3.032 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.948 -14.090 -3.646 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.533 -12.534 -0.964 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.186 -12.025 -0.600 1.00 0.00 H new ATOM 781 N VAL A 51 0.968 -9.899 -4.237 1.00 0.00 N ATOM 782 CA VAL A 51 0.446 -8.551 -4.041 1.00 0.00 C ATOM 783 C VAL A 51 0.794 -7.650 -5.219 1.00 0.00 C ATOM 784 O VAL A 51 1.964 -7.489 -5.563 1.00 0.00 O ATOM 785 CB VAL A 51 0.995 -7.921 -2.748 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.747 -6.421 -2.735 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.374 -8.583 -1.526 1.00 0.00 C ATOM 0 H VAL A 51 1.969 -9.993 -4.064 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.638 -8.639 -3.963 1.00 0.00 H new ATOM 0 HB VAL A 51 2.072 -8.086 -2.715 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.142 -5.995 -1.813 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.245 -5.962 -3.589 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.324 -6.229 -2.793 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.774 -8.125 -0.621 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.708 -8.452 -1.551 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.611 -9.647 -1.529 1.00 0.00 H new ATOM 797 N TYR A 52 -0.227 -7.065 -5.836 1.00 0.00 N ATOM 798 CA TYR A 52 -0.020 -6.185 -6.978 1.00 0.00 C ATOM 799 C TYR A 52 -0.706 -4.838 -6.769 1.00 0.00 C ATOM 800 O TYR A 52 -1.925 -4.723 -6.896 1.00 0.00 O ATOM 801 CB TYR A 52 -0.541 -6.845 -8.257 1.00 0.00 C ATOM 802 CG TYR A 52 -1.110 -5.866 -9.258 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.468 -4.662 -9.525 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.289 -6.145 -9.939 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.985 -3.765 -10.440 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.812 -5.253 -10.856 1.00 0.00 C ATOM 807 CZ TYR A 52 -2.157 -4.065 -11.103 1.00 0.00 C ATOM 808 OH TYR A 52 -2.675 -3.174 -12.014 1.00 0.00 O ATOM 0 H TYR A 52 -1.203 -7.184 -5.565 1.00 0.00 H new ATOM 0 HA TYR A 52 1.051 -6.010 -7.076 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.272 -7.399 -8.726 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.311 -7.570 -7.993 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.450 -4.424 -9.009 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.805 -7.074 -9.748 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -0.474 -2.834 -10.635 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.729 -5.485 -11.377 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.503 -3.537 -12.392 1.00 0.00 H new ATOM 818 N ASN A 53 0.089 -3.819 -6.459 1.00 0.00 N ATOM 819 CA ASN A 53 -0.432 -2.474 -6.244 1.00 0.00 C ATOM 820 C ASN A 53 0.044 -1.541 -7.351 1.00 0.00 C ATOM 821 O ASN A 53 1.225 -1.536 -7.701 1.00 0.00 O ATOM 822 CB ASN A 53 0.012 -1.942 -4.879 1.00 0.00 C ATOM 823 CG ASN A 53 -0.682 -0.644 -4.512 1.00 0.00 C ATOM 824 OD1 ASN A 53 0.032 0.467 -4.647 1.00 0.00 O flip ATOM 825 ND2 ASN A 53 -1.847 -0.640 -4.114 1.00 0.00 N flip ATOM 0 H ASN A 53 1.100 -3.900 -6.351 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.521 -2.516 -6.264 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.196 -2.691 -4.115 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.091 -1.785 -4.886 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -2.359 -1.518 -4.025 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -2.301 0.241 -3.873 1.00 0.00 H new ATOM 832 N LYS A 54 -0.877 -0.762 -7.909 1.00 0.00 N ATOM 833 CA LYS A 54 -0.532 0.159 -8.988 1.00 0.00 C ATOM 834 C LYS A 54 -1.137 1.542 -8.767 1.00 0.00 C ATOM 835 O LYS A 54 -2.348 1.683 -8.599 1.00 0.00 O ATOM 836 CB LYS A 54 -1.007 -0.402 -10.330 1.00 0.00 C ATOM 837 CG LYS A 54 -1.168 0.658 -11.408 1.00 0.00 C ATOM 838 CD LYS A 54 0.019 1.607 -11.436 1.00 0.00 C ATOM 839 CE LYS A 54 0.838 1.436 -12.705 1.00 0.00 C ATOM 840 NZ LYS A 54 1.664 2.640 -12.998 1.00 0.00 N ATOM 0 H LYS A 54 -1.860 -0.749 -7.636 1.00 0.00 H new ATOM 0 HA LYS A 54 0.553 0.264 -8.996 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.295 -1.153 -10.673 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.961 -0.910 -10.185 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.274 0.177 -12.380 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.083 1.223 -11.231 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -0.334 2.636 -11.365 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.651 1.427 -10.566 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.487 0.566 -12.604 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.171 1.240 -13.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.584 2.879 -14.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.327 3.440 -12.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.659 2.443 -12.767 1.00 0.00 H new ATOM 854 N CYS A 55 -0.282 2.560 -8.780 1.00 0.00 N ATOM 855 CA CYS A 55 -0.719 3.933 -8.593 1.00 0.00 C ATOM 856 C CYS A 55 -0.812 4.650 -9.936 1.00 0.00 C ATOM 857 O CYS A 55 -0.072 4.334 -10.868 1.00 0.00 O ATOM 858 CB CYS A 55 0.261 4.670 -7.683 1.00 0.00 C ATOM 859 SG CYS A 55 1.111 3.600 -6.480 1.00 0.00 S ATOM 0 H CYS A 55 0.723 2.455 -8.919 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.706 3.924 -8.130 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.008 5.169 -8.300 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.277 5.449 -7.143 1.00 0.00 H new ATOM 864 N CYS A 56 -1.721 5.613 -10.035 1.00 0.00 N ATOM 865 CA CYS A 56 -1.898 6.365 -11.272 1.00 0.00 C ATOM 866 C CYS A 56 -2.165 7.839 -10.985 1.00 0.00 C ATOM 867 O CYS A 56 -2.381 8.230 -9.839 1.00 0.00 O ATOM 868 CB CYS A 56 -3.042 5.775 -12.093 1.00 0.00 C ATOM 869 SG CYS A 56 -2.518 5.044 -13.678 1.00 0.00 S ATOM 0 H CYS A 56 -2.345 5.891 -9.277 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.974 6.291 -11.846 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.544 5.010 -11.500 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.775 6.557 -12.290 1.00 0.00 H new ATOM 874 N THR A 57 -2.147 8.653 -12.037 1.00 0.00 N ATOM 875 CA THR A 57 -2.385 10.084 -11.899 1.00 0.00 C ATOM 876 C THR A 57 -3.282 10.599 -13.021 1.00 0.00 C ATOM 877 O THR A 57 -3.284 11.791 -13.329 1.00 0.00 O ATOM 878 CB THR A 57 -1.058 10.845 -11.905 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.661 11.153 -13.231 1.00 0.00 O ATOM 880 CG2 THR A 57 0.074 10.079 -11.253 1.00 0.00 C ATOM 0 H THR A 57 -1.970 8.345 -12.993 1.00 0.00 H new ATOM 0 HA THR A 57 -2.890 10.252 -10.948 1.00 0.00 H new ATOM 0 HB THR A 57 -1.242 11.751 -11.328 1.00 0.00 H new ATOM 0 HG1 THR A 57 0.189 11.641 -13.213 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.986 10.675 -11.291 1.00 0.00 H new ATOM 0 HG22 THR A 57 -0.180 9.870 -10.214 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.232 9.140 -11.784 1.00 0.00 H new ATOM 888 N THR A 58 -4.043 9.694 -13.627 1.00 0.00 N ATOM 889 CA THR A 58 -4.945 10.059 -14.714 1.00 0.00 C ATOM 890 C THR A 58 -6.401 9.954 -14.272 1.00 0.00 C ATOM 891 O THR A 58 -6.793 10.523 -13.253 1.00 0.00 O ATOM 892 CB THR A 58 -4.703 9.164 -15.930 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.397 9.657 -17.061 1.00 0.00 O ATOM 894 CG2 THR A 58 -5.136 7.730 -15.713 1.00 0.00 C ATOM 0 H THR A 58 -4.053 8.703 -13.384 1.00 0.00 H new ATOM 0 HA THR A 58 -4.741 11.094 -14.988 1.00 0.00 H new ATOM 0 HB THR A 58 -3.625 9.180 -16.091 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.228 9.072 -17.829 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.937 7.149 -16.614 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.581 7.305 -14.877 1.00 0.00 H new ATOM 0 HG23 THR A 58 -6.203 7.702 -15.492 1.00 0.00 H new ATOM 902 N ASN A 59 -7.199 9.226 -15.046 1.00 0.00 N ATOM 903 CA ASN A 59 -8.612 9.048 -14.735 1.00 0.00 C ATOM 904 C ASN A 59 -8.941 7.575 -14.511 1.00 0.00 C ATOM 905 O ASN A 59 -8.495 6.708 -15.263 1.00 0.00 O ATOM 906 CB ASN A 59 -9.479 9.610 -15.862 1.00 0.00 C ATOM 907 CG ASN A 59 -10.937 9.218 -15.721 1.00 0.00 C ATOM 908 OD1 ASN A 59 -11.268 8.035 -15.643 1.00 0.00 O ATOM 909 ND2 ASN A 59 -11.817 10.212 -15.687 1.00 0.00 N ATOM 0 H ASN A 59 -6.891 8.750 -15.894 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.826 9.592 -13.815 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.397 10.697 -15.872 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.101 9.253 -16.820 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.812 10.009 -15.593 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.498 11.178 -15.755 1.00 0.00 H new ATOM 916 N LEU A 60 -9.726 7.299 -13.474 1.00 0.00 N ATOM 917 CA LEU A 60 -10.117 5.934 -13.151 1.00 0.00 C ATOM 918 C LEU A 60 -9.162 4.927 -13.783 1.00 0.00 C ATOM 919 O LEU A 60 -9.587 3.890 -14.294 1.00 0.00 O ATOM 920 CB LEU A 60 -11.546 5.666 -13.625 1.00 0.00 C ATOM 921 CG LEU A 60 -12.592 6.663 -13.122 1.00 0.00 C ATOM 922 CD1 LEU A 60 -13.947 6.378 -13.752 1.00 0.00 C ATOM 923 CD2 LEU A 60 -12.687 6.614 -11.604 1.00 0.00 C ATOM 0 H LEU A 60 -10.104 8.005 -12.843 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.072 5.818 -12.068 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.558 5.669 -14.715 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.837 4.665 -13.306 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.282 7.666 -13.415 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.678 7.097 -13.383 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.870 6.464 -14.836 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.265 5.369 -13.490 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -13.435 7.329 -11.263 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -12.974 5.611 -11.290 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -11.719 6.867 -11.171 1.00 0.00 H new ATOM 935 N CYS A 61 -7.871 5.236 -13.742 1.00 0.00 N ATOM 936 CA CYS A 61 -6.857 4.356 -14.310 1.00 0.00 C ATOM 937 C CYS A 61 -6.805 3.033 -13.553 1.00 0.00 C ATOM 938 O CYS A 61 -6.491 1.990 -14.127 1.00 0.00 O ATOM 939 CB CYS A 61 -5.487 5.033 -14.275 1.00 0.00 C ATOM 940 SG CYS A 61 -4.085 3.872 -14.212 1.00 0.00 S ATOM 0 H CYS A 61 -7.502 6.089 -13.322 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.125 4.152 -15.347 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.383 5.664 -15.158 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.440 5.690 -13.406 1.00 0.00 H new ATOM 945 N ASN A 62 -7.117 3.084 -12.263 1.00 0.00 N ATOM 946 CA ASN A 62 -7.108 1.890 -11.426 1.00 0.00 C ATOM 947 C ASN A 62 -8.513 1.312 -11.291 1.00 0.00 C ATOM 948 O ASN A 62 -9.170 1.482 -10.264 1.00 0.00 O ATOM 949 CB ASN A 62 -6.543 2.216 -10.042 1.00 0.00 C ATOM 950 CG ASN A 62 -7.444 3.147 -9.255 1.00 0.00 C ATOM 951 OD1 ASN A 62 -7.982 4.114 -9.796 1.00 0.00 O ATOM 952 ND2 ASN A 62 -7.613 2.861 -7.971 1.00 0.00 N ATOM 0 H ASN A 62 -7.379 3.940 -11.774 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.472 1.145 -11.904 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.403 1.291 -9.482 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -5.560 2.673 -10.152 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.208 3.452 -7.391 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -7.148 2.050 -7.564 1.00 0.00 H new ATOM 959 N THR A 63 -8.970 0.628 -12.335 1.00 0.00 N ATOM 960 CA THR A 63 -10.297 0.026 -12.334 1.00 0.00 C ATOM 961 C THR A 63 -10.221 -1.458 -11.990 1.00 0.00 C ATOM 962 O THR A 63 -9.094 -1.965 -11.808 1.00 0.00 O ATOM 963 CB THR A 63 -10.964 0.210 -13.698 1.00 0.00 C ATOM 964 OG1 THR A 63 -10.889 -0.981 -14.460 1.00 0.00 O ATOM 965 CG2 THR A 63 -10.346 1.321 -14.521 1.00 0.00 C ATOM 966 OXT THR A 63 -11.289 -2.100 -11.903 1.00 0.00 O ATOM 0 H THR A 63 -8.440 0.477 -13.193 1.00 0.00 H new ATOM 0 HA THR A 63 -10.895 0.527 -11.573 1.00 0.00 H new ATOM 0 HB THR A 63 -11.999 0.473 -13.479 1.00 0.00 H new ATOM 0 HG1 THR A 63 -11.323 -0.842 -15.328 1.00 0.00 H new ATOM 0 HG21 THR A 63 -10.865 1.398 -15.476 1.00 0.00 H new ATOM 0 HG22 THR A 63 -10.434 2.265 -13.983 1.00 0.00 H new ATOM 0 HG23 THR A 63 -9.293 1.101 -14.697 1.00 0.00 H new