USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=17 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 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 52 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 62 ASN : amide:sc= -10.7! C(o=-11!,f=-11!) USER MOD Set 2.1: A 48 THR OG1 : rot 152:sc= -0.576 USER MOD Set 2.2: A 50 ASN : amide:sc= -16.1! C(o=-17!,f=-8.4!) USER MOD Single : A 1 MET CE :methyl 138:sc= -21.1! (180deg=-25!) USER MOD Single : A 1 MET N :NH3+ -118:sc= 0.659 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -17:sc= 0.164 USER MOD Single : A 12 HIS : no HD1:sc= -3.18! K(o=-3.2!,f=0.73) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -120:sc= -3.07! 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 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.87! C(o=-1.9!,f=-5.9!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0576 X(o=-0.058,f=-0.043) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -26.3! C(o=-26!,f=-21!) USER MOD Single : A 54 LYS NZ :NH3+ 170:sc= -1.58! (180deg=-2.18!) USER MOD Single : A 57 THR OG1 : rot 51:sc= 1.01 USER MOD Single : A 58 THR OG1 : rot -54:sc= 0.0896 USER MOD Single : A 59 ASN : amide:sc= -2.26! C(o=-2.3!,f=-3.9!) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0.0231 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.789 13.482 -8.458 1.00 0.00 N ATOM 2 CA MET A 1 -9.740 12.856 -9.414 1.00 0.00 C ATOM 3 C MET A 1 -10.506 11.712 -8.759 1.00 0.00 C ATOM 4 O MET A 1 -10.438 11.520 -7.545 1.00 0.00 O ATOM 5 CB MET A 1 -8.950 12.340 -10.619 1.00 0.00 C ATOM 6 CG MET A 1 -8.508 10.892 -10.482 1.00 0.00 C ATOM 7 SD MET A 1 -6.715 10.721 -10.379 1.00 0.00 S ATOM 8 CE MET A 1 -6.546 9.886 -8.804 1.00 0.00 C ATOM 0 H1 MET A 1 -9.049 14.478 -8.312 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.828 12.978 -7.549 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.824 13.429 -8.843 1.00 0.00 H new ATOM 0 HA MET A 1 -10.470 13.600 -9.733 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.563 12.441 -11.515 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.070 12.968 -10.762 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.962 10.460 -9.590 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.875 10.322 -11.335 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.792 9.103 -8.886 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.241 10.604 -8.042 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.501 9.442 -8.523 1.00 0.00 H new ATOM 20 N GLU A 2 -11.234 10.952 -9.571 1.00 0.00 N ATOM 21 CA GLU A 2 -12.014 9.826 -9.071 1.00 0.00 C ATOM 22 C GLU A 2 -11.373 8.502 -9.475 1.00 0.00 C ATOM 23 O GLU A 2 -10.873 8.358 -10.590 1.00 0.00 O ATOM 24 CB GLU A 2 -13.447 9.895 -9.602 1.00 0.00 C ATOM 25 CG GLU A 2 -14.402 8.940 -8.904 1.00 0.00 C ATOM 26 CD GLU A 2 -15.837 9.113 -9.361 1.00 0.00 C ATOM 27 OE1 GLU A 2 -16.069 9.140 -10.589 1.00 0.00 O ATOM 28 OE2 GLU A 2 -16.728 9.222 -8.494 1.00 0.00 O ATOM 0 H GLU A 2 -11.300 11.096 -10.579 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.035 9.884 -7.983 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.818 10.914 -9.490 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.441 9.674 -10.669 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.086 7.914 -9.092 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.346 9.099 -7.827 1.00 0.00 H new ATOM 35 N CYS A 3 -11.391 7.538 -8.561 1.00 0.00 N ATOM 36 CA CYS A 3 -10.810 6.226 -8.825 1.00 0.00 C ATOM 37 C CYS A 3 -11.880 5.140 -8.788 1.00 0.00 C ATOM 38 O CYS A 3 -13.016 5.387 -8.382 1.00 0.00 O ATOM 39 CB CYS A 3 -9.714 5.915 -7.803 1.00 0.00 C ATOM 40 SG CYS A 3 -8.443 7.212 -7.655 1.00 0.00 S ATOM 0 H CYS A 3 -11.801 7.640 -7.632 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.371 6.244 -9.823 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.175 5.761 -6.828 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.231 4.978 -8.079 1.00 0.00 H new ATOM 45 N TYR A 4 -11.509 3.937 -9.213 1.00 0.00 N ATOM 46 CA TYR A 4 -12.436 2.812 -9.229 1.00 0.00 C ATOM 47 C TYR A 4 -12.056 1.779 -8.173 1.00 0.00 C ATOM 48 O TYR A 4 -11.167 0.956 -8.386 1.00 0.00 O ATOM 49 CB TYR A 4 -12.456 2.159 -10.612 1.00 0.00 C ATOM 50 CG TYR A 4 -13.799 2.245 -11.302 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.623 3.350 -11.125 1.00 0.00 C ATOM 52 CD2 TYR A 4 -14.242 1.222 -12.130 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.851 3.431 -11.753 1.00 0.00 C ATOM 54 CE2 TYR A 4 -15.470 1.297 -12.762 1.00 0.00 C ATOM 55 CZ TYR A 4 -16.270 2.403 -12.571 1.00 0.00 C ATOM 56 OH TYR A 4 -17.491 2.481 -13.198 1.00 0.00 O ATOM 0 H TYR A 4 -10.572 3.716 -9.551 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.432 3.192 -9.000 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.703 2.635 -11.240 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -12.174 1.111 -10.514 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.298 4.158 -10.486 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.618 0.354 -12.283 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.480 4.296 -11.604 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -15.801 0.493 -13.402 1.00 0.00 H new ATOM 0 HH TYR A 4 -17.633 1.676 -13.738 1.00 0.00 H new ATOM 66 N ARG A 5 -12.739 1.829 -7.034 1.00 0.00 N ATOM 67 CA ARG A 5 -12.474 0.899 -5.942 1.00 0.00 C ATOM 68 C ARG A 5 -13.521 -0.211 -5.908 1.00 0.00 C ATOM 69 O ARG A 5 -14.217 -0.453 -6.894 1.00 0.00 O ATOM 70 CB ARG A 5 -12.458 1.642 -4.605 1.00 0.00 C ATOM 71 CG ARG A 5 -13.306 2.902 -4.599 1.00 0.00 C ATOM 72 CD ARG A 5 -14.039 3.074 -3.278 1.00 0.00 C ATOM 73 NE ARG A 5 -15.281 3.824 -3.434 1.00 0.00 N ATOM 74 CZ ARG A 5 -16.149 4.024 -2.447 1.00 0.00 C ATOM 75 NH1 ARG A 5 -15.909 3.531 -1.240 1.00 0.00 N ATOM 76 NH2 ARG A 5 -17.258 4.717 -2.667 1.00 0.00 N ATOM 0 H ARG A 5 -13.480 2.503 -6.843 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.496 0.447 -6.110 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.813 0.972 -3.822 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -11.430 1.905 -4.357 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.672 3.770 -4.780 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.028 2.860 -5.414 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.259 2.094 -2.855 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.391 3.589 -2.569 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.495 4.216 -4.351 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.057 2.997 -1.067 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.576 3.686 -0.484 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.446 5.097 -3.595 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -17.923 4.870 -1.909 1.00 0.00 H new ATOM 90 N CYS A 6 -13.625 -0.883 -4.766 1.00 0.00 N ATOM 91 CA CYS A 6 -14.587 -1.968 -4.603 1.00 0.00 C ATOM 92 C CYS A 6 -15.461 -1.742 -3.374 1.00 0.00 C ATOM 93 O CYS A 6 -15.096 -0.991 -2.469 1.00 0.00 O ATOM 94 CB CYS A 6 -13.858 -3.307 -4.485 1.00 0.00 C ATOM 95 SG CYS A 6 -14.809 -4.729 -5.116 1.00 0.00 S ATOM 0 H CYS A 6 -13.056 -0.696 -3.940 1.00 0.00 H new ATOM 0 HA CYS A 6 -15.229 -1.986 -5.483 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.915 -3.244 -5.028 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.612 -3.484 -3.438 1.00 0.00 H new ATOM 100 N GLY A 7 -16.617 -2.398 -3.349 1.00 0.00 N ATOM 101 CA GLY A 7 -17.525 -2.257 -2.225 1.00 0.00 C ATOM 102 C GLY A 7 -17.676 -3.544 -1.438 1.00 0.00 C ATOM 103 O GLY A 7 -16.770 -3.942 -0.707 1.00 0.00 O ATOM 0 H GLY A 7 -16.941 -3.024 -4.086 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.161 -1.471 -1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.502 -1.940 -2.589 1.00 0.00 H new ATOM 107 N VAL A 8 -18.825 -4.196 -1.588 1.00 0.00 N ATOM 108 CA VAL A 8 -19.092 -5.446 -0.887 1.00 0.00 C ATOM 109 C VAL A 8 -19.593 -6.517 -1.849 1.00 0.00 C ATOM 110 O VAL A 8 -19.275 -7.697 -1.701 1.00 0.00 O ATOM 111 CB VAL A 8 -20.130 -5.251 0.234 1.00 0.00 C ATOM 112 CG1 VAL A 8 -21.537 -5.493 -0.293 1.00 0.00 C ATOM 113 CG2 VAL A 8 -19.827 -6.170 1.408 1.00 0.00 C ATOM 0 H VAL A 8 -19.586 -3.879 -2.189 1.00 0.00 H new ATOM 0 HA VAL A 8 -18.150 -5.770 -0.445 1.00 0.00 H new ATOM 0 HB VAL A 8 -20.070 -4.221 0.584 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -22.257 -5.351 0.513 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -21.750 -4.790 -1.098 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -21.613 -6.512 -0.672 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -20.571 -6.018 2.190 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -19.857 -7.207 1.075 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -18.836 -5.944 1.801 1.00 0.00 H new ATOM 123 N SER A 9 -20.374 -6.096 -2.837 1.00 0.00 N ATOM 124 CA SER A 9 -20.918 -7.017 -3.828 1.00 0.00 C ATOM 125 C SER A 9 -20.506 -6.600 -5.236 1.00 0.00 C ATOM 126 O SER A 9 -20.644 -7.368 -6.188 1.00 0.00 O ATOM 127 CB SER A 9 -22.443 -7.071 -3.724 1.00 0.00 C ATOM 128 OG SER A 9 -22.996 -7.895 -4.735 1.00 0.00 O ATOM 0 H SER A 9 -20.645 -5.122 -2.973 1.00 0.00 H new ATOM 0 HA SER A 9 -20.514 -8.009 -3.628 1.00 0.00 H new ATOM 0 HB2 SER A 9 -22.730 -7.451 -2.744 1.00 0.00 H new ATOM 0 HB3 SER A 9 -22.852 -6.064 -3.808 1.00 0.00 H new ATOM 0 HG SER A 9 -22.331 -8.038 -5.441 1.00 0.00 H new ATOM 134 N GLY A 10 -19.998 -5.378 -5.359 1.00 0.00 N ATOM 135 CA GLY A 10 -19.573 -4.877 -6.653 1.00 0.00 C ATOM 136 C GLY A 10 -18.182 -4.274 -6.609 1.00 0.00 C ATOM 137 O GLY A 10 -17.769 -3.726 -5.588 1.00 0.00 O ATOM 0 H GLY A 10 -19.873 -4.725 -4.585 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.591 -5.690 -7.379 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.282 -4.125 -6.999 1.00 0.00 H new ATOM 141 N CYS A 11 -17.460 -4.377 -7.719 1.00 0.00 N ATOM 142 CA CYS A 11 -16.107 -3.838 -7.802 1.00 0.00 C ATOM 143 C CYS A 11 -16.021 -2.742 -8.858 1.00 0.00 C ATOM 144 O CYS A 11 -15.052 -2.668 -9.615 1.00 0.00 O ATOM 145 CB CYS A 11 -15.111 -4.953 -8.126 1.00 0.00 C ATOM 146 SG CYS A 11 -13.853 -5.223 -6.836 1.00 0.00 S ATOM 0 H CYS A 11 -17.788 -4.828 -8.573 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.856 -3.405 -6.834 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -15.660 -5.882 -8.284 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -14.609 -4.716 -9.064 1.00 0.00 H new ATOM 151 N HIS A 12 -17.039 -1.890 -8.903 1.00 0.00 N ATOM 152 CA HIS A 12 -17.078 -0.796 -9.866 1.00 0.00 C ATOM 153 C HIS A 12 -17.611 0.479 -9.220 1.00 0.00 C ATOM 154 O HIS A 12 -18.542 1.102 -9.729 1.00 0.00 O ATOM 155 CB HIS A 12 -17.943 -1.176 -11.068 1.00 0.00 C ATOM 156 CG HIS A 12 -17.208 -1.964 -12.108 1.00 0.00 C ATOM 157 ND1 HIS A 12 -17.794 -2.401 -13.277 1.00 0.00 N ATOM 158 CD2 HIS A 12 -15.924 -2.394 -12.150 1.00 0.00 C ATOM 159 CE1 HIS A 12 -16.904 -3.067 -13.991 1.00 0.00 C ATOM 160 NE2 HIS A 12 -15.763 -3.076 -13.330 1.00 0.00 N ATOM 0 H HIS A 12 -17.848 -1.936 -8.284 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.060 -0.609 -10.207 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -18.798 -1.756 -10.721 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -18.337 -0.268 -11.523 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -15.168 -2.231 -11.396 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -17.081 -3.526 -14.952 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -14.900 -3.519 -13.645 1.00 0.00 H new ATOM 169 N LEU A 13 -17.015 0.858 -8.095 1.00 0.00 N ATOM 170 CA LEU A 13 -17.425 2.051 -7.376 1.00 0.00 C ATOM 171 C LEU A 13 -16.495 3.217 -7.692 1.00 0.00 C ATOM 172 O LEU A 13 -15.276 3.101 -7.575 1.00 0.00 O ATOM 173 CB LEU A 13 -17.419 1.771 -5.875 1.00 0.00 C ATOM 174 CG LEU A 13 -18.342 0.640 -5.423 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.575 -0.670 -5.332 1.00 0.00 C ATOM 176 CD2 LEU A 13 -18.984 0.979 -4.086 1.00 0.00 C ATOM 0 H LEU A 13 -16.243 0.351 -7.662 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.433 2.321 -7.691 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.400 1.532 -5.570 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.703 2.683 -5.350 1.00 0.00 H new ATOM 0 HG LEU A 13 -19.133 0.523 -6.164 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.248 -1.464 -5.009 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -17.163 -0.919 -6.310 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.763 -0.567 -4.612 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.638 0.163 -3.779 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -18.207 1.123 -3.335 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.568 1.894 -4.184 1.00 0.00 H new ATOM 188 N LYS A 14 -17.077 4.339 -8.103 1.00 0.00 N ATOM 189 CA LYS A 14 -16.309 5.517 -8.446 1.00 0.00 C ATOM 190 C LYS A 14 -16.290 6.514 -7.292 1.00 0.00 C ATOM 191 O LYS A 14 -17.259 7.238 -7.067 1.00 0.00 O ATOM 192 CB LYS A 14 -16.918 6.165 -9.682 1.00 0.00 C ATOM 193 CG LYS A 14 -18.408 5.904 -9.834 1.00 0.00 C ATOM 194 CD LYS A 14 -19.057 6.910 -10.771 1.00 0.00 C ATOM 195 CE LYS A 14 -19.224 6.341 -12.171 1.00 0.00 C ATOM 196 NZ LYS A 14 -20.589 5.786 -12.387 1.00 0.00 N ATOM 0 H LYS A 14 -18.086 4.451 -8.205 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.280 5.220 -8.650 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.749 7.241 -9.639 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -16.401 5.796 -10.568 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -18.565 4.895 -10.216 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -18.889 5.953 -8.857 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -20.031 7.200 -10.377 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.449 7.813 -10.815 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -19.030 7.122 -12.906 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -18.484 5.558 -12.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -20.661 5.408 -13.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -20.766 5.023 -11.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -21.295 6.539 -12.256 1.00 0.00 H new ATOM 210 N ILE A 15 -15.178 6.548 -6.566 1.00 0.00 N ATOM 211 CA ILE A 15 -15.030 7.455 -5.436 1.00 0.00 C ATOM 212 C ILE A 15 -14.006 8.543 -5.741 1.00 0.00 C ATOM 213 O ILE A 15 -12.844 8.255 -6.029 1.00 0.00 O ATOM 214 CB ILE A 15 -14.601 6.701 -4.164 1.00 0.00 C ATOM 215 CG1 ILE A 15 -14.575 7.653 -2.967 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.242 6.046 -4.367 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.205 8.230 -2.677 1.00 0.00 C ATOM 0 H ILE A 15 -14.365 5.957 -6.741 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.004 7.913 -5.264 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.328 5.915 -3.960 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -15.273 8.471 -3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -14.930 7.122 -2.084 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.954 5.517 -3.459 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.299 5.340 -5.195 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.499 6.811 -4.593 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.265 8.895 -1.816 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.507 7.421 -2.462 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.855 8.790 -3.544 1.00 0.00 H new ATOM 229 N THR A 16 -14.444 9.796 -5.678 1.00 0.00 N ATOM 230 CA THR A 16 -13.565 10.928 -5.950 1.00 0.00 C ATOM 231 C THR A 16 -12.877 11.404 -4.675 1.00 0.00 C ATOM 232 O THR A 16 -13.535 11.704 -3.679 1.00 0.00 O ATOM 233 CB THR A 16 -14.358 12.077 -6.576 1.00 0.00 C ATOM 234 OG1 THR A 16 -14.628 11.816 -7.941 1.00 0.00 O ATOM 235 CG2 THR A 16 -13.644 13.409 -6.497 1.00 0.00 C ATOM 0 H THR A 16 -15.402 10.053 -5.441 1.00 0.00 H new ATOM 0 HA THR A 16 -12.799 10.599 -6.652 1.00 0.00 H new ATOM 0 HB THR A 16 -15.279 12.141 -5.997 1.00 0.00 H new ATOM 0 HG1 THR A 16 -14.230 12.521 -8.494 1.00 0.00 H new ATOM 0 HG21 THR A 16 -14.261 14.180 -6.959 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.465 13.664 -5.453 1.00 0.00 H new ATOM 0 HG23 THR A 16 -12.691 13.343 -7.023 1.00 0.00 H new ATOM 243 N CYS A 17 -11.551 11.470 -4.714 1.00 0.00 N ATOM 244 CA CYS A 17 -10.772 11.911 -3.564 1.00 0.00 C ATOM 245 C CYS A 17 -11.351 13.194 -2.975 1.00 0.00 C ATOM 246 O CYS A 17 -12.227 13.821 -3.570 1.00 0.00 O ATOM 247 CB CYS A 17 -9.313 12.131 -3.964 1.00 0.00 C ATOM 248 SG CYS A 17 -8.910 11.557 -5.647 1.00 0.00 S ATOM 0 H CYS A 17 -10.993 11.223 -5.531 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.818 11.131 -2.804 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.083 13.194 -3.889 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.670 11.614 -3.251 1.00 0.00 H new ATOM 253 N SER A 18 -10.856 13.577 -1.802 1.00 0.00 N ATOM 254 CA SER A 18 -11.326 14.785 -1.134 1.00 0.00 C ATOM 255 C SER A 18 -10.457 15.985 -1.501 1.00 0.00 C ATOM 256 O SER A 18 -10.157 16.828 -0.657 1.00 0.00 O ATOM 257 CB SER A 18 -11.325 14.587 0.382 1.00 0.00 C ATOM 258 OG SER A 18 -12.607 14.202 0.848 1.00 0.00 O ATOM 0 H SER A 18 -10.131 13.069 -1.295 1.00 0.00 H new ATOM 0 HA SER A 18 -12.345 14.981 -1.469 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.593 13.826 0.652 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.019 15.511 0.872 1.00 0.00 H new ATOM 0 HG SER A 18 -12.579 14.080 1.820 1.00 0.00 H new ATOM 264 N ALA A 19 -10.057 16.053 -2.767 1.00 0.00 N ATOM 265 CA ALA A 19 -9.223 17.149 -3.246 1.00 0.00 C ATOM 266 C ALA A 19 -7.797 17.028 -2.719 1.00 0.00 C ATOM 267 O ALA A 19 -6.854 17.523 -3.333 1.00 0.00 O ATOM 268 CB ALA A 19 -9.825 18.486 -2.839 1.00 0.00 C ATOM 0 H ALA A 19 -10.297 15.363 -3.479 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.185 17.094 -4.334 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.192 19.296 -3.203 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.822 18.582 -3.270 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.893 18.539 -1.752 1.00 0.00 H new ATOM 274 N GLU A 20 -7.649 16.365 -1.576 1.00 0.00 N ATOM 275 CA GLU A 20 -6.338 16.178 -0.967 1.00 0.00 C ATOM 276 C GLU A 20 -5.461 15.276 -1.829 1.00 0.00 C ATOM 277 O GLU A 20 -4.306 15.601 -2.108 1.00 0.00 O ATOM 278 CB GLU A 20 -6.487 15.580 0.432 1.00 0.00 C ATOM 279 CG GLU A 20 -5.814 16.402 1.521 1.00 0.00 C ATOM 280 CD GLU A 20 -5.014 15.549 2.485 1.00 0.00 C ATOM 281 OE1 GLU A 20 -5.502 14.462 2.862 1.00 0.00 O ATOM 282 OE2 GLU A 20 -3.899 15.967 2.864 1.00 0.00 O ATOM 0 H GLU A 20 -8.420 15.949 -1.054 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.857 17.153 -0.890 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.547 15.482 0.665 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.066 14.575 0.435 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.155 17.138 1.060 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.573 16.955 2.075 1.00 0.00 H new ATOM 289 N GLU A 21 -6.016 14.144 -2.248 1.00 0.00 N ATOM 290 CA GLU A 21 -5.284 13.195 -3.079 1.00 0.00 C ATOM 291 C GLU A 21 -5.707 13.312 -4.539 1.00 0.00 C ATOM 292 O GLU A 21 -6.816 13.751 -4.841 1.00 0.00 O ATOM 293 CB GLU A 21 -5.516 11.766 -2.582 1.00 0.00 C ATOM 294 CG GLU A 21 -6.120 11.698 -1.188 1.00 0.00 C ATOM 295 CD GLU A 21 -6.972 10.460 -0.983 1.00 0.00 C ATOM 296 OE1 GLU A 21 -8.149 10.473 -1.399 1.00 0.00 O ATOM 297 OE2 GLU A 21 -6.460 9.477 -0.406 1.00 0.00 O ATOM 0 H GLU A 21 -6.970 13.861 -2.026 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.222 13.430 -3.007 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.175 11.250 -3.280 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.567 11.231 -2.584 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.320 11.711 -0.448 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.728 12.586 -1.015 1.00 0.00 H new ATOM 304 N THR A 22 -4.815 12.917 -5.441 1.00 0.00 N ATOM 305 CA THR A 22 -5.095 12.978 -6.871 1.00 0.00 C ATOM 306 C THR A 22 -4.584 11.728 -7.580 1.00 0.00 C ATOM 307 O THR A 22 -4.667 11.617 -8.803 1.00 0.00 O ATOM 308 CB THR A 22 -4.456 14.224 -7.485 1.00 0.00 C ATOM 309 OG1 THR A 22 -3.044 14.174 -7.366 1.00 0.00 O ATOM 310 CG2 THR A 22 -4.924 15.513 -6.846 1.00 0.00 C ATOM 0 H THR A 22 -3.892 12.551 -5.207 1.00 0.00 H new ATOM 0 HA THR A 22 -6.176 13.031 -7.001 1.00 0.00 H new ATOM 0 HB THR A 22 -4.765 14.222 -8.530 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.653 14.979 -7.766 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.432 16.358 -7.328 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.004 15.606 -6.963 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.674 15.505 -5.785 1.00 0.00 H new ATOM 318 N PHE A 23 -4.056 10.789 -6.803 1.00 0.00 N ATOM 319 CA PHE A 23 -3.531 9.546 -7.351 1.00 0.00 C ATOM 320 C PHE A 23 -4.539 8.412 -7.193 1.00 0.00 C ATOM 321 O PHE A 23 -5.333 8.400 -6.254 1.00 0.00 O ATOM 322 CB PHE A 23 -2.222 9.175 -6.654 1.00 0.00 C ATOM 323 CG PHE A 23 -1.000 9.725 -7.332 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.690 11.074 -7.247 1.00 0.00 C ATOM 325 CD2 PHE A 23 -0.158 8.892 -8.052 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.435 11.580 -7.869 1.00 0.00 C ATOM 327 CE2 PHE A 23 0.968 9.393 -8.675 1.00 0.00 C ATOM 328 CZ PHE A 23 1.266 10.739 -8.584 1.00 0.00 C ATOM 0 H PHE A 23 -3.981 10.866 -5.789 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.344 9.697 -8.414 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.252 9.539 -5.627 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.142 8.089 -6.605 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.335 11.736 -6.689 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.385 7.839 -8.127 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.665 12.633 -7.796 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.615 8.733 -9.233 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.146 11.133 -9.070 1.00 0.00 H new ATOM 338 N CYS A 24 -4.495 7.459 -8.116 1.00 0.00 N ATOM 339 CA CYS A 24 -5.398 6.315 -8.077 1.00 0.00 C ATOM 340 C CYS A 24 -4.620 5.031 -7.813 1.00 0.00 C ATOM 341 O CYS A 24 -3.968 4.495 -8.708 1.00 0.00 O ATOM 342 CB CYS A 24 -6.171 6.199 -9.393 1.00 0.00 C ATOM 343 SG CYS A 24 -7.618 7.300 -9.508 1.00 0.00 S ATOM 0 H CYS A 24 -3.844 7.456 -8.901 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.109 6.467 -7.265 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.495 6.419 -10.219 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.502 5.168 -9.517 1.00 0.00 H new ATOM 348 N TYR A 25 -4.686 4.549 -6.576 1.00 0.00 N ATOM 349 CA TYR A 25 -3.979 3.334 -6.196 1.00 0.00 C ATOM 350 C TYR A 25 -4.917 2.131 -6.182 1.00 0.00 C ATOM 351 O TYR A 25 -5.980 2.163 -5.561 1.00 0.00 O ATOM 352 CB TYR A 25 -3.328 3.506 -4.824 1.00 0.00 C ATOM 353 CG TYR A 25 -4.302 3.410 -3.671 1.00 0.00 C ATOM 354 CD1 TYR A 25 -5.285 4.374 -3.486 1.00 0.00 C ATOM 355 CD2 TYR A 25 -4.239 2.356 -2.768 1.00 0.00 C ATOM 356 CE1 TYR A 25 -6.177 4.290 -2.434 1.00 0.00 C ATOM 357 CE2 TYR A 25 -5.127 2.265 -1.714 1.00 0.00 C ATOM 358 CZ TYR A 25 -6.094 3.234 -1.551 1.00 0.00 C ATOM 359 OH TYR A 25 -6.980 3.147 -0.503 1.00 0.00 O ATOM 0 H TYR A 25 -5.221 4.981 -5.822 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.203 3.152 -6.939 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.557 2.746 -4.700 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.830 4.475 -4.787 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.353 5.202 -4.176 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.483 1.595 -2.892 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.936 5.048 -2.304 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.064 1.439 -1.021 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.786 2.344 0.024 1.00 0.00 H new ATOM 369 N LYS A 26 -4.507 1.069 -6.871 1.00 0.00 N ATOM 370 CA LYS A 26 -5.297 -0.153 -6.941 1.00 0.00 C ATOM 371 C LYS A 26 -4.458 -1.354 -6.517 1.00 0.00 C ATOM 372 O LYS A 26 -3.672 -1.884 -7.302 1.00 0.00 O ATOM 373 CB LYS A 26 -5.830 -0.362 -8.361 1.00 0.00 C ATOM 374 CG LYS A 26 -4.857 0.068 -9.445 1.00 0.00 C ATOM 375 CD LYS A 26 -4.351 -1.122 -10.243 1.00 0.00 C ATOM 376 CE LYS A 26 -5.439 -1.700 -11.133 1.00 0.00 C ATOM 377 NZ LYS A 26 -5.249 -1.324 -12.561 1.00 0.00 N ATOM 0 H LYS A 26 -3.629 1.032 -7.389 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.141 -0.056 -6.259 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.071 -1.416 -8.498 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.760 0.195 -8.477 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.346 0.775 -10.115 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.013 0.589 -8.992 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.503 -0.816 -10.856 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.990 -1.892 -9.561 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.443 -2.786 -11.041 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.412 -1.347 -10.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.012 -1.738 -13.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.270 -0.288 -12.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.332 -1.682 -12.895 1.00 0.00 H new ATOM 391 N TRP A 27 -4.626 -1.772 -5.268 1.00 0.00 N ATOM 392 CA TRP A 27 -3.878 -2.905 -4.734 1.00 0.00 C ATOM 393 C TRP A 27 -4.752 -4.153 -4.662 1.00 0.00 C ATOM 394 O TRP A 27 -5.959 -4.066 -4.438 1.00 0.00 O ATOM 395 CB TRP A 27 -3.335 -2.565 -3.345 1.00 0.00 C ATOM 396 CG TRP A 27 -2.860 -3.760 -2.577 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.631 -4.348 -2.654 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.607 -4.513 -1.614 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.567 -5.420 -1.796 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.768 -5.542 -1.148 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.904 -4.416 -1.101 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.184 -6.467 -0.193 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.315 -5.335 -0.155 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.457 -6.347 0.292 1.00 0.00 C ATOM 0 H TRP A 27 -5.273 -1.344 -4.606 1.00 0.00 H new ATOM 0 HA TRP A 27 -3.045 -3.111 -5.406 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.511 -1.860 -3.449 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.114 -2.062 -2.773 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.826 -4.019 -3.295 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.757 -6.026 -1.663 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.572 -3.637 -1.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.525 -7.250 0.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.316 -5.272 0.247 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.808 -7.048 1.035 1.00 0.00 H new ATOM 415 N LEU A 28 -4.134 -5.314 -4.853 1.00 0.00 N ATOM 416 CA LEU A 28 -4.857 -6.581 -4.808 1.00 0.00 C ATOM 417 C LEU A 28 -4.039 -7.653 -4.093 1.00 0.00 C ATOM 418 O LEU A 28 -2.849 -7.820 -4.359 1.00 0.00 O ATOM 419 CB LEU A 28 -5.203 -7.047 -6.224 1.00 0.00 C ATOM 420 CG LEU A 28 -6.151 -8.247 -6.296 1.00 0.00 C ATOM 421 CD1 LEU A 28 -7.392 -7.998 -5.454 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.532 -8.538 -7.740 1.00 0.00 C ATOM 0 H LEU A 28 -3.135 -5.404 -5.040 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.779 -6.422 -4.249 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.653 -6.214 -6.765 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.279 -7.301 -6.743 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.635 -9.119 -5.895 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.054 -8.862 -5.517 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.101 -7.839 -4.416 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.912 -7.114 -5.824 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.206 -9.394 -7.773 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.030 -7.667 -8.168 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.634 -8.761 -8.315 1.00 0.00 H new ATOM 434 N ASN A 29 -4.688 -8.376 -3.185 1.00 0.00 N ATOM 435 CA ASN A 29 -4.023 -9.432 -2.431 1.00 0.00 C ATOM 436 C ASN A 29 -4.566 -10.803 -2.821 1.00 0.00 C ATOM 437 O ASN A 29 -5.677 -11.173 -2.439 1.00 0.00 O ATOM 438 CB ASN A 29 -4.203 -9.208 -0.929 1.00 0.00 C ATOM 439 CG ASN A 29 -3.203 -9.991 -0.102 1.00 0.00 C ATOM 440 OD1 ASN A 29 -3.565 -10.646 0.875 1.00 0.00 O ATOM 441 ND2 ASN A 29 -1.935 -9.927 -0.490 1.00 0.00 N ATOM 0 H ASN A 29 -5.673 -8.249 -2.954 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.960 -9.400 -2.670 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.100 -8.146 -0.708 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.214 -9.497 -0.640 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.217 -10.433 0.028 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.679 -9.372 -1.306 1.00 0.00 H new ATOM 448 N LYS A 30 -3.779 -11.551 -3.586 1.00 0.00 N ATOM 449 CA LYS A 30 -4.178 -12.878 -4.031 1.00 0.00 C ATOM 450 C LYS A 30 -4.142 -13.875 -2.877 1.00 0.00 C ATOM 451 O LYS A 30 -4.402 -15.064 -3.063 1.00 0.00 O ATOM 452 CB LYS A 30 -3.267 -13.351 -5.163 1.00 0.00 C ATOM 453 CG LYS A 30 -3.768 -12.969 -6.546 1.00 0.00 C ATOM 454 CD LYS A 30 -3.925 -14.189 -7.438 1.00 0.00 C ATOM 455 CE LYS A 30 -2.909 -14.188 -8.568 1.00 0.00 C ATOM 456 NZ LYS A 30 -3.426 -13.495 -9.781 1.00 0.00 N ATOM 0 H LYS A 30 -2.858 -11.258 -3.911 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.202 -12.819 -4.399 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.272 -12.931 -5.017 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.166 -14.435 -5.109 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.725 -12.455 -6.458 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.071 -12.268 -7.006 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.807 -15.094 -6.842 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.933 -14.210 -7.853 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.994 -13.699 -8.233 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.647 -15.215 -8.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.703 -13.517 -10.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.285 -13.977 -10.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.652 -12.507 -9.547 1.00 0.00 H new ATOM 470 N ILE A 31 -3.821 -13.384 -1.686 1.00 0.00 N ATOM 471 CA ILE A 31 -3.753 -14.232 -0.502 1.00 0.00 C ATOM 472 C ILE A 31 -5.019 -14.097 0.337 1.00 0.00 C ATOM 473 O ILE A 31 -5.687 -15.088 0.636 1.00 0.00 O ATOM 474 CB ILE A 31 -2.532 -13.885 0.370 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.249 -14.405 -0.280 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.699 -14.464 1.768 1.00 0.00 C ATOM 477 CD1 ILE A 31 -0.851 -15.790 0.183 1.00 0.00 C ATOM 0 H ILE A 31 -3.604 -12.402 -1.514 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.656 -15.260 -0.851 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.459 -12.801 0.454 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.379 -14.417 -1.362 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.436 -13.712 -0.064 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.828 -14.211 2.373 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.595 -14.048 2.229 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.793 -15.548 1.704 1.00 0.00 H new ATOM 0 HD11 ILE A 31 0.067 -16.092 -0.320 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.688 -15.780 1.261 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.646 -16.496 -0.057 1.00 0.00 H new ATOM 489 N SER A 32 -5.345 -12.864 0.712 1.00 0.00 N ATOM 490 CA SER A 32 -6.533 -12.600 1.514 1.00 0.00 C ATOM 491 C SER A 32 -7.735 -12.314 0.620 1.00 0.00 C ATOM 492 O SER A 32 -8.880 -12.541 1.009 1.00 0.00 O ATOM 493 CB SER A 32 -6.288 -11.417 2.453 1.00 0.00 C ATOM 494 OG SER A 32 -7.290 -11.342 3.452 1.00 0.00 O ATOM 0 H SER A 32 -4.803 -12.033 0.473 1.00 0.00 H new ATOM 0 HA SER A 32 -6.746 -13.488 2.109 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.309 -11.518 2.922 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.272 -10.490 1.879 1.00 0.00 H new ATOM 0 HG SER A 32 -7.110 -10.579 4.040 1.00 0.00 H new ATOM 500 N ASN A 33 -7.465 -11.817 -0.583 1.00 0.00 N ATOM 501 CA ASN A 33 -8.521 -11.501 -1.537 1.00 0.00 C ATOM 502 C ASN A 33 -9.020 -10.071 -1.350 1.00 0.00 C ATOM 503 O ASN A 33 -10.034 -9.678 -1.924 1.00 0.00 O ATOM 504 CB ASN A 33 -9.684 -12.484 -1.386 1.00 0.00 C ATOM 505 CG ASN A 33 -10.526 -12.580 -2.643 1.00 0.00 C ATOM 506 OD1 ASN A 33 -10.125 -13.199 -3.628 1.00 0.00 O ATOM 507 ND2 ASN A 33 -11.702 -11.964 -2.615 1.00 0.00 N ATOM 0 H ASN A 33 -6.522 -11.624 -0.920 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.105 -11.590 -2.541 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.292 -13.471 -1.138 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.314 -12.172 -0.553 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.312 -11.993 -3.432 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.995 -11.462 -1.777 1.00 0.00 H new ATOM 514 N GLU A 34 -8.299 -9.298 -0.544 1.00 0.00 N ATOM 515 CA GLU A 34 -8.669 -7.911 -0.284 1.00 0.00 C ATOM 516 C GLU A 34 -7.898 -6.964 -1.199 1.00 0.00 C ATOM 517 O GLU A 34 -6.732 -7.201 -1.511 1.00 0.00 O ATOM 518 CB GLU A 34 -8.401 -7.556 1.179 1.00 0.00 C ATOM 519 CG GLU A 34 -9.488 -6.698 1.805 1.00 0.00 C ATOM 520 CD GLU A 34 -9.332 -5.227 1.473 1.00 0.00 C ATOM 521 OE1 GLU A 34 -8.811 -4.916 0.382 1.00 0.00 O ATOM 522 OE2 GLU A 34 -9.732 -4.385 2.304 1.00 0.00 O ATOM 0 H GLU A 34 -7.456 -9.608 -0.060 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.734 -7.799 -0.488 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.299 -8.476 1.755 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.449 -7.030 1.248 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -10.462 -7.043 1.460 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.469 -6.827 2.887 1.00 0.00 H new ATOM 529 N ARG A 35 -8.558 -5.892 -1.628 1.00 0.00 N ATOM 530 CA ARG A 35 -7.930 -4.914 -2.510 1.00 0.00 C ATOM 531 C ARG A 35 -8.072 -3.501 -1.953 1.00 0.00 C ATOM 532 O ARG A 35 -9.101 -3.147 -1.378 1.00 0.00 O ATOM 533 CB ARG A 35 -8.549 -4.987 -3.907 1.00 0.00 C ATOM 534 CG ARG A 35 -10.050 -5.217 -3.898 1.00 0.00 C ATOM 535 CD ARG A 35 -10.592 -5.411 -5.304 1.00 0.00 C ATOM 536 NE ARG A 35 -11.342 -6.656 -5.435 1.00 0.00 N ATOM 537 CZ ARG A 35 -11.193 -7.504 -6.448 1.00 0.00 C ATOM 538 NH1 ARG A 35 -10.322 -7.241 -7.413 1.00 0.00 N ATOM 539 NH2 ARG A 35 -11.914 -8.616 -6.496 1.00 0.00 N ATOM 0 H ARG A 35 -9.524 -5.679 -1.380 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.868 -5.152 -2.575 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.336 -4.059 -4.438 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.070 -5.792 -4.465 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.281 -6.094 -3.294 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.547 -4.367 -3.430 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -11.236 -4.571 -5.563 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.765 -5.410 -6.014 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.019 -6.889 -4.708 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.765 -6.387 -7.379 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.209 -7.893 -8.189 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -12.584 -8.822 -5.755 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.798 -9.266 -7.274 1.00 0.00 H new ATOM 553 N TRP A 36 -7.030 -2.695 -2.135 1.00 0.00 N ATOM 554 CA TRP A 36 -7.032 -1.316 -1.658 1.00 0.00 C ATOM 555 C TRP A 36 -7.191 -0.345 -2.823 1.00 0.00 C ATOM 556 O TRP A 36 -6.206 0.169 -3.353 1.00 0.00 O ATOM 557 CB TRP A 36 -5.737 -1.011 -0.904 1.00 0.00 C ATOM 558 CG TRP A 36 -5.667 -1.655 0.448 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.644 -1.671 1.401 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.557 -2.374 0.997 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.211 -2.356 2.510 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.933 -2.799 2.286 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.283 -2.703 0.524 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -4.079 -3.532 3.107 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.437 -3.431 1.340 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.839 -3.839 2.617 1.00 0.00 C ATOM 0 H TRP A 36 -6.172 -2.974 -2.610 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.876 -1.192 -0.980 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.890 -1.347 -1.502 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.638 0.068 -0.789 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.616 -1.212 1.298 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.752 -2.510 3.361 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.966 -2.394 -0.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.385 -3.846 4.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.450 -3.689 0.986 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.155 -4.409 3.229 1.00 0.00 H new ATOM 577 N LEU A 37 -8.435 -0.097 -3.218 1.00 0.00 N ATOM 578 CA LEU A 37 -8.716 0.810 -4.324 1.00 0.00 C ATOM 579 C LEU A 37 -9.245 2.148 -3.815 1.00 0.00 C ATOM 580 O LEU A 37 -10.200 2.196 -3.040 1.00 0.00 O ATOM 581 CB LEU A 37 -9.729 0.181 -5.281 1.00 0.00 C ATOM 582 CG LEU A 37 -9.139 -0.802 -6.293 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.507 -1.987 -5.579 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.209 -1.274 -7.265 1.00 0.00 C ATOM 0 H LEU A 37 -9.263 -0.511 -2.790 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.782 0.989 -4.857 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.488 -0.337 -4.694 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.236 0.978 -5.825 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.363 -0.288 -6.860 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.092 -2.676 -6.315 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.711 -1.634 -4.923 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.264 -2.501 -4.987 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.771 -1.973 -7.978 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.007 -1.771 -6.714 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.617 -0.417 -7.801 1.00 0.00 H new ATOM 596 N GLY A 38 -8.615 3.232 -4.258 1.00 0.00 N ATOM 597 CA GLY A 38 -9.034 4.557 -3.839 1.00 0.00 C ATOM 598 C GLY A 38 -8.048 5.631 -4.256 1.00 0.00 C ATOM 599 O GLY A 38 -7.222 5.413 -5.142 1.00 0.00 O ATOM 0 H GLY A 38 -7.822 3.216 -4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.012 4.779 -4.267 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.149 4.574 -2.755 1.00 0.00 H new ATOM 603 N CYS A 39 -8.133 6.793 -3.616 1.00 0.00 N ATOM 604 CA CYS A 39 -7.240 7.899 -3.928 1.00 0.00 C ATOM 605 C CYS A 39 -6.105 7.982 -2.916 1.00 0.00 C ATOM 606 O CYS A 39 -6.280 7.659 -1.740 1.00 0.00 O ATOM 607 CB CYS A 39 -8.010 9.216 -3.942 1.00 0.00 C ATOM 608 SG CYS A 39 -8.927 9.533 -5.484 1.00 0.00 S ATOM 0 H CYS A 39 -8.811 6.991 -2.880 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.816 7.720 -4.916 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.712 9.222 -3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.310 10.034 -3.775 1.00 0.00 H new ATOM 613 N ALA A 40 -4.946 8.417 -3.383 1.00 0.00 N ATOM 614 CA ALA A 40 -3.774 8.548 -2.527 1.00 0.00 C ATOM 615 C ALA A 40 -2.979 9.804 -2.868 1.00 0.00 C ATOM 616 O ALA A 40 -3.113 10.358 -3.959 1.00 0.00 O ATOM 617 CB ALA A 40 -2.893 7.314 -2.648 1.00 0.00 C ATOM 0 H ALA A 40 -4.790 8.687 -4.354 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.117 8.638 -1.496 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.021 7.425 -2.003 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.458 6.432 -2.345 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.568 7.199 -3.682 1.00 0.00 H new ATOM 623 N LYS A 41 -2.145 10.243 -1.931 1.00 0.00 N ATOM 624 CA LYS A 41 -1.321 11.426 -2.135 1.00 0.00 C ATOM 625 C LYS A 41 0.011 11.046 -2.770 1.00 0.00 C ATOM 626 O LYS A 41 0.648 11.858 -3.441 1.00 0.00 O ATOM 627 CB LYS A 41 -1.081 12.136 -0.802 1.00 0.00 C ATOM 628 CG LYS A 41 -1.500 11.316 0.407 1.00 0.00 C ATOM 629 CD LYS A 41 -2.996 11.043 0.402 1.00 0.00 C ATOM 630 CE LYS A 41 -3.384 10.044 1.481 1.00 0.00 C ATOM 631 NZ LYS A 41 -3.313 10.641 2.842 1.00 0.00 N ATOM 0 H LYS A 41 -2.023 9.796 -1.022 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.847 12.102 -2.808 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.022 12.381 -0.716 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.628 13.079 -0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.956 10.371 0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.229 11.846 1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.538 11.976 0.557 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.294 10.660 -0.574 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.396 9.684 1.295 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.723 9.179 1.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.585 9.928 3.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.342 10.962 3.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.963 11.451 2.900 1.00 0.00 H new ATOM 645 N THR A 42 0.421 9.800 -2.555 1.00 0.00 N ATOM 646 CA THR A 42 1.674 9.297 -3.106 1.00 0.00 C ATOM 647 C THR A 42 1.445 7.983 -3.844 1.00 0.00 C ATOM 648 O THR A 42 0.343 7.714 -4.324 1.00 0.00 O ATOM 649 CB THR A 42 2.702 9.096 -1.991 1.00 0.00 C ATOM 650 OG1 THR A 42 2.057 8.860 -0.751 1.00 0.00 O ATOM 651 CG2 THR A 42 3.627 10.280 -1.809 1.00 0.00 C ATOM 0 H THR A 42 -0.098 9.118 -2.001 1.00 0.00 H new ATOM 0 HA THR A 42 2.057 10.033 -3.813 1.00 0.00 H new ATOM 0 HB THR A 42 3.296 8.235 -2.298 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.731 8.732 -0.051 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.331 10.071 -1.003 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.176 10.458 -2.733 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.041 11.164 -1.559 1.00 0.00 H new ATOM 659 N CYS A 43 2.489 7.166 -3.930 1.00 0.00 N ATOM 660 CA CYS A 43 2.393 5.880 -4.611 1.00 0.00 C ATOM 661 C CYS A 43 2.757 4.735 -3.673 1.00 0.00 C ATOM 662 O CYS A 43 3.716 4.826 -2.906 1.00 0.00 O ATOM 663 CB CYS A 43 3.304 5.854 -5.836 1.00 0.00 C ATOM 664 SG CYS A 43 3.424 4.220 -6.634 1.00 0.00 S ATOM 0 H CYS A 43 3.408 7.370 -3.538 1.00 0.00 H new ATOM 0 HA CYS A 43 1.360 5.750 -4.932 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.937 6.577 -6.565 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.302 6.177 -5.541 1.00 0.00 H new ATOM 669 N THR A 44 1.988 3.655 -3.748 1.00 0.00 N ATOM 670 CA THR A 44 2.228 2.485 -2.915 1.00 0.00 C ATOM 671 C THR A 44 2.380 1.235 -3.775 1.00 0.00 C ATOM 672 O THR A 44 2.037 0.131 -3.353 1.00 0.00 O ATOM 673 CB THR A 44 1.084 2.297 -1.919 1.00 0.00 C ATOM 674 OG1 THR A 44 1.454 1.391 -0.894 1.00 0.00 O ATOM 675 CG2 THR A 44 -0.181 1.774 -2.560 1.00 0.00 C ATOM 0 H THR A 44 1.191 3.566 -4.379 1.00 0.00 H new ATOM 0 HA THR A 44 3.155 2.644 -2.363 1.00 0.00 H new ATOM 0 HB THR A 44 0.885 3.289 -1.514 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.709 1.285 -0.266 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.955 1.662 -1.800 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.520 2.476 -3.322 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.018 0.806 -3.020 1.00 0.00 H new ATOM 683 N GLU A 45 2.895 1.421 -4.986 1.00 0.00 N ATOM 684 CA GLU A 45 3.093 0.318 -5.912 1.00 0.00 C ATOM 685 C GLU A 45 3.732 -0.874 -5.209 1.00 0.00 C ATOM 686 O GLU A 45 4.753 -0.737 -4.535 1.00 0.00 O ATOM 687 CB GLU A 45 3.966 0.768 -7.083 1.00 0.00 C ATOM 688 CG GLU A 45 3.308 0.583 -8.439 1.00 0.00 C ATOM 689 CD GLU A 45 4.178 -0.191 -9.409 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.397 0.075 -9.455 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.640 -1.063 -10.125 1.00 0.00 O ATOM 0 H GLU A 45 3.183 2.330 -5.348 1.00 0.00 H new ATOM 0 HA GLU A 45 2.119 0.009 -6.291 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.220 1.820 -6.952 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.902 0.209 -7.063 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.360 0.060 -8.310 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.078 1.560 -8.863 1.00 0.00 H new ATOM 698 N ILE A 46 3.123 -2.044 -5.372 1.00 0.00 N ATOM 699 CA ILE A 46 3.625 -3.259 -4.757 1.00 0.00 C ATOM 700 C ILE A 46 3.536 -4.437 -5.722 1.00 0.00 C ATOM 701 O ILE A 46 2.588 -5.219 -5.676 1.00 0.00 O ATOM 702 CB ILE A 46 2.851 -3.600 -3.470 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.852 -2.405 -2.515 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.453 -4.825 -2.799 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.512 -2.155 -1.859 1.00 0.00 C ATOM 0 H ILE A 46 2.278 -2.172 -5.928 1.00 0.00 H new ATOM 0 HA ILE A 46 4.670 -3.079 -4.503 1.00 0.00 H new ATOM 0 HB ILE A 46 1.818 -3.827 -3.734 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.601 -2.569 -1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 46 3.151 -1.512 -3.064 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.895 -5.053 -1.891 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.402 -5.675 -3.480 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.494 -4.626 -2.545 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.587 -1.293 -1.196 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.763 -1.959 -2.626 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.220 -3.033 -1.282 1.00 0.00 H new ATOM 717 N ASP A 47 4.530 -4.552 -6.598 1.00 0.00 N ATOM 718 CA ASP A 47 4.562 -5.632 -7.578 1.00 0.00 C ATOM 719 C ASP A 47 5.402 -6.804 -7.079 1.00 0.00 C ATOM 720 O ASP A 47 6.617 -6.838 -7.273 1.00 0.00 O ATOM 721 CB ASP A 47 5.120 -5.121 -8.908 1.00 0.00 C ATOM 722 CG ASP A 47 4.434 -5.751 -10.105 1.00 0.00 C ATOM 723 OD1 ASP A 47 3.904 -6.873 -9.962 1.00 0.00 O ATOM 724 OD2 ASP A 47 4.427 -5.122 -11.184 1.00 0.00 O ATOM 0 H ASP A 47 5.322 -3.912 -6.649 1.00 0.00 H new ATOM 0 HA ASP A 47 3.540 -5.982 -7.726 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.004 -4.038 -8.955 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.189 -5.330 -8.954 1.00 0.00 H new ATOM 729 N THR A 48 4.743 -7.766 -6.441 1.00 0.00 N ATOM 730 CA THR A 48 5.423 -8.945 -5.921 1.00 0.00 C ATOM 731 C THR A 48 4.892 -10.206 -6.592 1.00 0.00 C ATOM 732 O THR A 48 4.776 -10.265 -7.816 1.00 0.00 O ATOM 733 CB THR A 48 5.239 -9.039 -4.406 1.00 0.00 C ATOM 734 OG1 THR A 48 3.876 -8.875 -4.054 1.00 0.00 O ATOM 735 CG2 THR A 48 6.038 -8.007 -3.640 1.00 0.00 C ATOM 0 H THR A 48 3.737 -7.751 -6.272 1.00 0.00 H new ATOM 0 HA THR A 48 6.487 -8.854 -6.141 1.00 0.00 H new ATOM 0 HB THR A 48 5.601 -10.030 -4.133 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.693 -9.356 -3.220 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.861 -8.130 -2.571 1.00 0.00 H new ATOM 0 HG22 THR A 48 7.099 -8.139 -3.850 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.729 -7.007 -3.946 1.00 0.00 H new ATOM 743 N TRP A 49 4.568 -11.211 -5.788 1.00 0.00 N ATOM 744 CA TRP A 49 4.047 -12.465 -6.313 1.00 0.00 C ATOM 745 C TRP A 49 2.559 -12.607 -6.009 1.00 0.00 C ATOM 746 O TRP A 49 1.800 -13.141 -6.817 1.00 0.00 O ATOM 747 CB TRP A 49 4.816 -13.647 -5.726 1.00 0.00 C ATOM 748 CG TRP A 49 5.388 -13.377 -4.367 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.433 -12.552 -4.066 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.947 -13.938 -3.127 1.00 0.00 C ATOM 751 NE1 TRP A 49 6.670 -12.567 -2.713 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.771 -13.410 -2.115 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.935 -14.835 -2.773 1.00 0.00 C ATOM 754 CZ2 TRP A 49 5.614 -13.751 -0.773 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.781 -15.172 -1.441 1.00 0.00 C ATOM 756 CH2 TRP A 49 4.616 -14.632 -0.456 1.00 0.00 C ATOM 0 H TRP A 49 4.657 -11.182 -4.772 1.00 0.00 H new ATOM 0 HA TRP A 49 4.178 -12.459 -7.395 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.151 -14.508 -5.666 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.626 -13.916 -6.405 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.992 -11.972 -4.786 1.00 0.00 H new ATOM 0 HE1 TRP A 49 7.397 -12.037 -2.232 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.286 -15.257 -3.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 6.256 -13.335 -0.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 3.003 -15.864 -1.156 1.00 0.00 H new ATOM 0 HH2 TRP A 49 4.470 -14.917 0.576 1.00 0.00 H new ATOM 767 N ASN A 50 2.147 -12.128 -4.839 1.00 0.00 N ATOM 768 CA ASN A 50 0.750 -12.206 -4.435 1.00 0.00 C ATOM 769 C ASN A 50 0.137 -10.815 -4.298 1.00 0.00 C ATOM 770 O ASN A 50 -1.079 -10.654 -4.386 1.00 0.00 O ATOM 771 CB ASN A 50 0.626 -12.956 -3.110 1.00 0.00 C ATOM 772 CG ASN A 50 1.803 -12.706 -2.187 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.028 -13.450 -1.234 1.00 0.00 O ATOM 774 ND2 ASN A 50 2.560 -11.651 -2.467 1.00 0.00 N ATOM 0 H ASN A 50 2.760 -11.683 -4.156 1.00 0.00 H new ATOM 0 HA ASN A 50 0.207 -12.746 -5.210 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.294 -12.653 -2.610 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.545 -14.025 -3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.365 -11.431 -1.881 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.336 -11.061 -3.268 1.00 0.00 H new ATOM 781 N VAL A 51 0.983 -9.814 -4.077 1.00 0.00 N ATOM 782 CA VAL A 51 0.513 -8.443 -3.922 1.00 0.00 C ATOM 783 C VAL A 51 0.788 -7.617 -5.173 1.00 0.00 C ATOM 784 O VAL A 51 1.921 -7.553 -5.647 1.00 0.00 O ATOM 785 CB VAL A 51 1.175 -7.756 -2.713 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.892 -6.263 -2.725 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.699 -8.387 -1.414 1.00 0.00 C ATOM 0 H VAL A 51 1.994 -9.926 -4.001 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.563 -8.498 -3.758 1.00 0.00 H new ATOM 0 HB VAL A 51 2.253 -7.897 -2.784 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.368 -5.796 -1.863 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.289 -5.825 -3.641 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.184 -6.096 -2.680 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.177 -7.889 -0.571 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.383 -8.280 -1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.961 -9.445 -1.406 1.00 0.00 H new ATOM 797 N TYR A 52 -0.254 -6.984 -5.701 1.00 0.00 N ATOM 798 CA TYR A 52 -0.121 -6.159 -6.895 1.00 0.00 C ATOM 799 C TYR A 52 -0.773 -4.797 -6.693 1.00 0.00 C ATOM 800 O TYR A 52 -1.995 -4.664 -6.774 1.00 0.00 O ATOM 801 CB TYR A 52 -0.746 -6.860 -8.102 1.00 0.00 C ATOM 802 CG TYR A 52 -1.156 -5.907 -9.203 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.286 -4.923 -9.654 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.413 -5.991 -9.789 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.656 -4.048 -10.658 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.790 -5.121 -10.794 1.00 0.00 C ATOM 807 CZ TYR A 52 -1.909 -4.152 -11.225 1.00 0.00 C ATOM 808 OH TYR A 52 -2.281 -3.283 -12.225 1.00 0.00 O ATOM 0 H TYR A 52 -1.200 -7.027 -5.321 1.00 0.00 H new ATOM 0 HA TYR A 52 0.942 -6.010 -7.081 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.034 -7.582 -8.503 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.620 -7.422 -7.774 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.696 -4.840 -9.213 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.106 -6.748 -9.454 1.00 0.00 H new ATOM 0 HE1 TYR A 52 0.032 -3.287 -10.996 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.770 -5.200 -11.240 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.193 -3.491 -12.517 1.00 0.00 H new ATOM 818 N ASN A 53 0.049 -3.786 -6.435 1.00 0.00 N ATOM 819 CA ASN A 53 -0.447 -2.430 -6.226 1.00 0.00 C ATOM 820 C ASN A 53 0.087 -1.494 -7.304 1.00 0.00 C ATOM 821 O ASN A 53 1.293 -1.436 -7.546 1.00 0.00 O ATOM 822 CB ASN A 53 -0.040 -1.923 -4.842 1.00 0.00 C ATOM 823 CG ASN A 53 -0.493 -0.500 -4.590 1.00 0.00 C ATOM 824 OD1 ASN A 53 -1.574 -0.266 -4.051 1.00 0.00 O ATOM 825 ND2 ASN A 53 0.335 0.462 -4.980 1.00 0.00 N ATOM 0 H ASN A 53 1.062 -3.879 -6.365 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.535 -2.448 -6.288 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.464 -2.576 -4.080 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.044 -1.979 -4.742 1.00 0.00 H new ATOM 0 HD21 ASN A 53 0.084 1.440 -4.836 1.00 0.00 H new ATOM 0 HD22 ASN A 53 1.222 0.223 -5.423 1.00 0.00 H new ATOM 832 N LYS A 54 -0.814 -0.767 -7.957 1.00 0.00 N ATOM 833 CA LYS A 54 -0.423 0.159 -9.015 1.00 0.00 C ATOM 834 C LYS A 54 -0.957 1.563 -8.750 1.00 0.00 C ATOM 835 O LYS A 54 -2.149 1.750 -8.506 1.00 0.00 O ATOM 836 CB LYS A 54 -0.929 -0.341 -10.368 1.00 0.00 C ATOM 837 CG LYS A 54 -1.027 0.749 -11.422 1.00 0.00 C ATOM 838 CD LYS A 54 -2.474 1.056 -11.774 1.00 0.00 C ATOM 839 CE LYS A 54 -3.036 2.169 -10.904 1.00 0.00 C ATOM 840 NZ LYS A 54 -4.087 2.951 -11.613 1.00 0.00 N ATOM 0 H LYS A 54 -1.817 -0.801 -7.773 1.00 0.00 H new ATOM 0 HA LYS A 54 0.666 0.206 -9.031 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.263 -1.125 -10.729 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.911 -0.795 -10.234 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.540 1.654 -11.057 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.491 0.438 -12.319 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.541 1.344 -12.823 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.078 0.157 -11.651 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.454 1.741 -9.993 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.229 2.836 -10.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.562 3.585 -10.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.649 3.515 -12.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.785 2.300 -12.026 1.00 0.00 H new ATOM 854 N CYS A 55 -0.065 2.548 -8.803 1.00 0.00 N ATOM 855 CA CYS A 55 -0.438 3.934 -8.575 1.00 0.00 C ATOM 856 C CYS A 55 -0.600 4.673 -9.900 1.00 0.00 C ATOM 857 O CYS A 55 0.163 4.451 -10.840 1.00 0.00 O ATOM 858 CB CYS A 55 0.626 4.627 -7.726 1.00 0.00 C ATOM 859 SG CYS A 55 1.518 3.518 -6.590 1.00 0.00 S ATOM 0 H CYS A 55 0.925 2.407 -9.003 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.391 3.952 -8.047 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.347 5.106 -8.388 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.152 5.418 -7.145 1.00 0.00 H new ATOM 864 N CYS A 56 -1.592 5.553 -9.969 1.00 0.00 N ATOM 865 CA CYS A 56 -1.842 6.325 -11.182 1.00 0.00 C ATOM 866 C CYS A 56 -2.018 7.805 -10.860 1.00 0.00 C ATOM 867 O CYS A 56 -2.024 8.198 -9.694 1.00 0.00 O ATOM 868 CB CYS A 56 -3.076 5.791 -11.905 1.00 0.00 C ATOM 869 SG CYS A 56 -2.697 4.856 -13.423 1.00 0.00 S ATOM 0 H CYS A 56 -2.235 5.750 -9.202 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.977 6.219 -11.836 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.634 5.148 -11.224 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.727 6.628 -12.159 1.00 0.00 H new ATOM 874 N THR A 57 -2.154 8.624 -11.899 1.00 0.00 N ATOM 875 CA THR A 57 -2.321 10.063 -11.716 1.00 0.00 C ATOM 876 C THR A 57 -3.346 10.631 -12.694 1.00 0.00 C ATOM 877 O THR A 57 -3.409 11.843 -12.902 1.00 0.00 O ATOM 878 CB THR A 57 -0.981 10.776 -11.897 1.00 0.00 C ATOM 879 OG1 THR A 57 -1.102 11.842 -12.822 1.00 0.00 O ATOM 880 CG2 THR A 57 0.120 9.862 -12.391 1.00 0.00 C ATOM 0 H THR A 57 -2.152 8.318 -12.872 1.00 0.00 H new ATOM 0 HA THR A 57 -2.687 10.231 -10.703 1.00 0.00 H new ATOM 0 HB THR A 57 -0.711 11.142 -10.906 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.861 12.409 -12.571 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.044 10.430 -12.498 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.272 9.055 -11.674 1.00 0.00 H new ATOM 0 HG23 THR A 57 -0.162 9.442 -13.357 1.00 0.00 H new ATOM 888 N THR A 58 -4.144 9.754 -13.292 1.00 0.00 N ATOM 889 CA THR A 58 -5.162 10.181 -14.247 1.00 0.00 C ATOM 890 C THR A 58 -6.536 9.646 -13.858 1.00 0.00 C ATOM 891 O THR A 58 -6.650 8.598 -13.225 1.00 0.00 O ATOM 892 CB THR A 58 -4.799 9.713 -15.656 1.00 0.00 C ATOM 893 OG1 THR A 58 -4.728 8.298 -15.713 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.475 10.258 -16.146 1.00 0.00 C ATOM 0 H THR A 58 -4.107 8.747 -13.134 1.00 0.00 H new ATOM 0 HA THR A 58 -5.201 11.270 -14.233 1.00 0.00 H new ATOM 0 HB THR A 58 -5.592 10.095 -16.299 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.112 7.973 -15.023 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.279 9.887 -17.152 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.513 11.347 -16.162 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.678 9.933 -15.477 1.00 0.00 H new ATOM 902 N ASN A 59 -7.579 10.376 -14.245 1.00 0.00 N ATOM 903 CA ASN A 59 -8.947 9.977 -13.938 1.00 0.00 C ATOM 904 C ASN A 59 -9.129 8.473 -14.113 1.00 0.00 C ATOM 905 O ASN A 59 -8.470 7.851 -14.947 1.00 0.00 O ATOM 906 CB ASN A 59 -9.932 10.730 -14.834 1.00 0.00 C ATOM 907 CG ASN A 59 -11.085 9.856 -15.289 1.00 0.00 C ATOM 908 OD1 ASN A 59 -10.882 8.811 -15.906 1.00 0.00 O ATOM 909 ND2 ASN A 59 -12.306 10.283 -14.986 1.00 0.00 N ATOM 0 H ASN A 59 -7.502 11.246 -14.771 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.147 10.229 -12.897 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.324 11.592 -14.294 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.404 11.114 -15.707 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -13.121 9.738 -15.267 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.428 11.156 -14.473 1.00 0.00 H new ATOM 916 N LEU A 60 -10.025 7.895 -13.320 1.00 0.00 N ATOM 917 CA LEU A 60 -10.293 6.464 -13.387 1.00 0.00 C ATOM 918 C LEU A 60 -9.166 5.734 -14.109 1.00 0.00 C ATOM 919 O LEU A 60 -9.387 5.088 -15.133 1.00 0.00 O ATOM 920 CB LEU A 60 -11.623 6.206 -14.096 1.00 0.00 C ATOM 921 CG LEU A 60 -12.817 6.975 -13.528 1.00 0.00 C ATOM 922 CD1 LEU A 60 -14.068 6.695 -14.344 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.039 6.612 -12.067 1.00 0.00 C ATOM 0 H LEU A 60 -10.577 8.396 -12.624 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.354 6.082 -12.368 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.512 6.463 -15.149 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.842 5.139 -14.050 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.600 8.041 -13.588 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.907 7.250 -13.925 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.906 7.005 -15.376 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.289 5.628 -14.316 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -13.892 7.169 -11.679 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.235 5.543 -11.983 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.149 6.864 -11.490 1.00 0.00 H new ATOM 935 N CYS A 61 -7.959 5.844 -13.567 1.00 0.00 N ATOM 936 CA CYS A 61 -6.793 5.198 -14.158 1.00 0.00 C ATOM 937 C CYS A 61 -6.716 3.731 -13.746 1.00 0.00 C ATOM 938 O CYS A 61 -5.816 3.004 -14.165 1.00 0.00 O ATOM 939 CB CYS A 61 -5.517 5.925 -13.737 1.00 0.00 C ATOM 940 SG CYS A 61 -4.063 5.532 -14.763 1.00 0.00 S ATOM 0 H CYS A 61 -7.762 6.375 -12.719 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.891 5.247 -15.242 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.695 7.000 -13.775 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.295 5.675 -12.700 1.00 0.00 H new ATOM 945 N ASN A 62 -7.669 3.302 -12.923 1.00 0.00 N ATOM 946 CA ASN A 62 -7.708 1.922 -12.455 1.00 0.00 C ATOM 947 C ASN A 62 -9.093 1.318 -12.666 1.00 0.00 C ATOM 948 O ASN A 62 -10.101 1.894 -12.259 1.00 0.00 O ATOM 949 CB ASN A 62 -7.328 1.851 -10.976 1.00 0.00 C ATOM 950 CG ASN A 62 -8.053 0.738 -10.246 1.00 0.00 C ATOM 951 OD1 ASN A 62 -7.985 -0.426 -10.641 1.00 0.00 O ATOM 952 ND2 ASN A 62 -8.752 1.091 -9.174 1.00 0.00 N ATOM 0 H ASN A 62 -8.423 3.890 -12.568 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.986 1.347 -13.035 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.252 1.700 -10.887 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -7.557 2.804 -10.499 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.261 0.385 -8.642 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.780 2.068 -8.883 1.00 0.00 H new ATOM 959 N THR A 63 -9.135 0.153 -13.304 1.00 0.00 N ATOM 960 CA THR A 63 -10.396 -0.530 -13.569 1.00 0.00 C ATOM 961 C THR A 63 -10.579 -1.718 -12.630 1.00 0.00 C ATOM 962 O THR A 63 -9.559 -2.260 -12.156 1.00 0.00 O ATOM 963 CB THR A 63 -10.449 -1.001 -15.023 1.00 0.00 C ATOM 964 OG1 THR A 63 -9.155 -0.998 -15.599 1.00 0.00 O ATOM 965 CG2 THR A 63 -11.342 -0.148 -15.897 1.00 0.00 C ATOM 966 OXT THR A 63 -11.742 -2.097 -12.377 1.00 0.00 O ATOM 0 H THR A 63 -8.310 -0.338 -13.647 1.00 0.00 H new ATOM 0 HA THR A 63 -11.207 0.177 -13.394 1.00 0.00 H new ATOM 0 HB THR A 63 -10.862 -2.009 -14.984 1.00 0.00 H new ATOM 0 HG1 THR A 63 -9.210 -1.304 -16.528 1.00 0.00 H new ATOM 0 HG21 THR A 63 -11.334 -0.537 -16.915 1.00 0.00 H new ATOM 0 HG22 THR A 63 -12.360 -0.170 -15.508 1.00 0.00 H new ATOM 0 HG23 THR A 63 -10.976 0.879 -15.898 1.00 0.00 H new