USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 471 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 THR OG1 : rot 152:sc= 0.619! USER MOD Set 1.2: A 50 ASN :FLIP amide:sc= -12.2! C(o=-20!,f=-12!) USER MOD Set 2.1: A 4 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 14 LYS NZ :NH3+ 161:sc= -0.537 (180deg=-1.04) USER MOD Single : A 1 MET CE :methyl 144:sc= -11.3! (180deg=-14.6!) USER MOD Single : A 1 MET N :NH3+ 139:sc= 0.0153 (180deg=0) USER MOD Single : A 9 SER OG : rot 16:sc= 0.466 USER MOD Single : A 12 HIS : no HD1:sc= -0.0562 X(o=-0.056,f=0.00081) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 169:sc=-0.00421 (180deg=-0.203) USER MOD Single : A 29 ASN : amide:sc= -8.57! C(o=-8.6!,f=-27!) USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= -5.66! (180deg=-6.43!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 168:sc= 0.827 (180deg=0.718) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.048 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN :FLIP amide:sc= -20.9! C(o=-28!,f=-21!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 66:sc= 1.17 USER MOD Single : A 58 THR OG1 : rot -100:sc= -2.34! USER MOD Single : A 59 ASN :FLIP amide:sc= -4.59! C(o=-8.6!,f=-4.6!) USER MOD Single : A 62 ASN : amide:sc= -3.48! C(o=-3.5!,f=-10!) USER MOD Single : A 63 THR OG1 : rot 33:sc= 0.0357 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.093 14.861 -9.485 1.00 0.00 N ATOM 2 CA MET A 1 -10.007 13.532 -10.145 1.00 0.00 C ATOM 3 C MET A 1 -10.649 12.447 -9.289 1.00 0.00 C ATOM 4 O MET A 1 -10.538 12.461 -8.063 1.00 0.00 O ATOM 5 CB MET A 1 -8.531 13.205 -10.391 1.00 0.00 C ATOM 6 CG MET A 1 -8.248 11.715 -10.493 1.00 0.00 C ATOM 7 SD MET A 1 -6.491 11.334 -10.361 1.00 0.00 S ATOM 8 CE MET A 1 -6.500 10.164 -9.004 1.00 0.00 C ATOM 0 H1 MET A 1 -9.197 15.372 -9.616 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.870 15.409 -9.907 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.273 14.733 -8.469 1.00 0.00 H new ATOM 0 HA MET A 1 -10.549 13.567 -11.090 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.208 13.692 -11.311 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.934 13.625 -9.581 1.00 0.00 H new ATOM 0 HG2 MET A 1 -8.790 11.191 -9.706 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.627 11.341 -11.444 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.745 9.398 -9.179 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.278 10.685 -8.073 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.482 9.696 -8.933 1.00 0.00 H new ATOM 20 N GLU A 2 -11.327 11.509 -9.943 1.00 0.00 N ATOM 21 CA GLU A 2 -11.991 10.417 -9.244 1.00 0.00 C ATOM 22 C GLU A 2 -11.201 9.119 -9.379 1.00 0.00 C ATOM 23 O GLU A 2 -10.448 8.935 -10.335 1.00 0.00 O ATOM 24 CB GLU A 2 -13.406 10.227 -9.791 1.00 0.00 C ATOM 25 CG GLU A 2 -13.824 11.298 -10.786 1.00 0.00 C ATOM 26 CD GLU A 2 -15.130 10.969 -11.482 1.00 0.00 C ATOM 27 OE1 GLU A 2 -15.950 10.238 -10.889 1.00 0.00 O ATOM 28 OE2 GLU A 2 -15.330 11.442 -12.620 1.00 0.00 O ATOM 0 H GLU A 2 -11.430 11.484 -10.957 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.046 10.675 -8.186 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.473 9.251 -10.272 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.110 10.221 -8.959 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.923 12.252 -10.268 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.040 11.421 -11.533 1.00 0.00 H new ATOM 35 N CYS A 3 -11.384 8.220 -8.417 1.00 0.00 N ATOM 36 CA CYS A 3 -10.694 6.936 -8.427 1.00 0.00 C ATOM 37 C CYS A 3 -11.685 5.796 -8.639 1.00 0.00 C ATOM 38 O CYS A 3 -12.865 6.028 -8.903 1.00 0.00 O ATOM 39 CB CYS A 3 -9.934 6.726 -7.114 1.00 0.00 C ATOM 40 SG CYS A 3 -8.219 7.347 -7.128 1.00 0.00 S ATOM 0 H CYS A 3 -12.005 8.358 -7.620 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.981 6.940 -9.252 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.480 7.219 -6.310 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.920 5.661 -6.883 1.00 0.00 H new ATOM 45 N TYR A 4 -11.200 4.565 -8.516 1.00 0.00 N ATOM 46 CA TYR A 4 -12.045 3.391 -8.689 1.00 0.00 C ATOM 47 C TYR A 4 -11.726 2.344 -7.629 1.00 0.00 C ATOM 48 O TYR A 4 -10.621 1.804 -7.588 1.00 0.00 O ATOM 49 CB TYR A 4 -11.853 2.801 -10.086 1.00 0.00 C ATOM 50 CG TYR A 4 -13.135 2.704 -10.883 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.281 3.373 -10.472 1.00 0.00 C ATOM 52 CD2 TYR A 4 -13.199 1.945 -12.044 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.455 3.289 -11.196 1.00 0.00 C ATOM 54 CE2 TYR A 4 -14.368 1.857 -12.774 1.00 0.00 C ATOM 55 CZ TYR A 4 -15.493 2.530 -12.346 1.00 0.00 C ATOM 56 OH TYR A 4 -16.660 2.444 -13.070 1.00 0.00 O ATOM 0 H TYR A 4 -10.226 4.355 -8.297 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.086 3.695 -8.576 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.139 3.414 -10.635 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.416 1.807 -9.995 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.254 3.969 -9.572 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.321 1.415 -12.382 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.338 3.815 -10.863 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.401 1.264 -13.676 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.518 1.871 -13.853 1.00 0.00 H new ATOM 66 N ARG A 5 -12.698 2.065 -6.769 1.00 0.00 N ATOM 67 CA ARG A 5 -12.517 1.087 -5.703 1.00 0.00 C ATOM 68 C ARG A 5 -13.365 -0.155 -5.948 1.00 0.00 C ATOM 69 O ARG A 5 -14.195 -0.186 -6.857 1.00 0.00 O ATOM 70 CB ARG A 5 -12.874 1.706 -4.350 1.00 0.00 C ATOM 71 CG ARG A 5 -14.311 2.191 -4.261 1.00 0.00 C ATOM 72 CD ARG A 5 -14.402 3.539 -3.566 1.00 0.00 C ATOM 73 NE ARG A 5 -13.197 3.840 -2.797 1.00 0.00 N ATOM 74 CZ ARG A 5 -12.799 3.132 -1.744 1.00 0.00 C ATOM 75 NH1 ARG A 5 -13.506 2.086 -1.339 1.00 0.00 N ATOM 76 NH2 ARG A 5 -11.692 3.468 -1.097 1.00 0.00 N ATOM 0 H ARG A 5 -13.619 2.502 -6.789 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.469 0.789 -5.694 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.699 0.969 -3.566 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.204 2.544 -4.155 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.733 2.268 -5.263 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.910 1.460 -3.718 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.562 4.320 -4.309 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.267 3.547 -2.903 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.629 4.638 -3.084 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.357 1.823 -1.835 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.199 1.545 -0.531 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.144 4.271 -1.407 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.388 2.924 -0.290 1.00 0.00 H new ATOM 90 N CYS A 6 -13.148 -1.181 -5.130 1.00 0.00 N ATOM 91 CA CYS A 6 -13.890 -2.430 -5.256 1.00 0.00 C ATOM 92 C CYS A 6 -14.812 -2.641 -4.060 1.00 0.00 C ATOM 93 O CYS A 6 -14.390 -2.520 -2.910 1.00 0.00 O ATOM 94 CB CYS A 6 -12.923 -3.609 -5.381 1.00 0.00 C ATOM 95 SG CYS A 6 -13.571 -5.004 -6.358 1.00 0.00 S ATOM 0 H CYS A 6 -12.464 -1.171 -4.373 1.00 0.00 H new ATOM 0 HA CYS A 6 -14.502 -2.370 -6.156 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.997 -3.259 -5.838 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.671 -3.965 -4.382 1.00 0.00 H new ATOM 100 N GLY A 7 -16.071 -2.959 -4.339 1.00 0.00 N ATOM 101 CA GLY A 7 -17.032 -3.185 -3.276 1.00 0.00 C ATOM 102 C GLY A 7 -17.066 -4.632 -2.826 1.00 0.00 C ATOM 103 O GLY A 7 -16.233 -5.437 -3.242 1.00 0.00 O ATOM 0 H GLY A 7 -16.443 -3.064 -5.283 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.786 -2.549 -2.426 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.024 -2.890 -3.618 1.00 0.00 H new ATOM 107 N VAL A 8 -18.029 -4.964 -1.972 1.00 0.00 N ATOM 108 CA VAL A 8 -18.164 -6.326 -1.468 1.00 0.00 C ATOM 109 C VAL A 8 -18.042 -7.342 -2.599 1.00 0.00 C ATOM 110 O VAL A 8 -17.151 -8.191 -2.591 1.00 0.00 O ATOM 111 CB VAL A 8 -19.512 -6.531 -0.753 1.00 0.00 C ATOM 112 CG1 VAL A 8 -20.668 -6.334 -1.722 1.00 0.00 C ATOM 113 CG2 VAL A 8 -19.572 -7.909 -0.113 1.00 0.00 C ATOM 0 H VAL A 8 -18.726 -4.310 -1.615 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.356 -6.481 -0.753 1.00 0.00 H new ATOM 0 HB VAL A 8 -19.600 -5.784 0.036 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -21.612 -6.483 -1.198 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -20.634 -5.323 -2.128 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -20.587 -7.055 -2.536 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -20.532 -8.036 0.388 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -19.460 -8.673 -0.883 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -18.767 -8.007 0.615 1.00 0.00 H new ATOM 123 N SER A 9 -18.943 -7.246 -3.571 1.00 0.00 N ATOM 124 CA SER A 9 -18.937 -8.155 -4.711 1.00 0.00 C ATOM 125 C SER A 9 -18.893 -7.378 -6.023 1.00 0.00 C ATOM 126 O SER A 9 -19.353 -7.861 -7.058 1.00 0.00 O ATOM 127 CB SER A 9 -20.172 -9.056 -4.678 1.00 0.00 C ATOM 128 OG SER A 9 -20.502 -9.517 -5.977 1.00 0.00 O ATOM 0 H SER A 9 -19.686 -6.548 -3.592 1.00 0.00 H new ATOM 0 HA SER A 9 -18.043 -8.776 -4.646 1.00 0.00 H new ATOM 0 HB2 SER A 9 -19.988 -9.907 -4.023 1.00 0.00 H new ATOM 0 HB3 SER A 9 -21.015 -8.507 -4.258 1.00 0.00 H new ATOM 0 HG SER A 9 -19.743 -9.371 -6.579 1.00 0.00 H new ATOM 134 N GLY A 10 -18.340 -6.171 -5.971 1.00 0.00 N ATOM 135 CA GLY A 10 -18.246 -5.346 -7.161 1.00 0.00 C ATOM 136 C GLY A 10 -16.915 -4.629 -7.267 1.00 0.00 C ATOM 137 O GLY A 10 -16.223 -4.439 -6.267 1.00 0.00 O ATOM 0 H GLY A 10 -17.955 -5.749 -5.126 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -18.390 -5.969 -8.043 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -19.051 -4.611 -7.154 1.00 0.00 H new ATOM 141 N CYS A 11 -16.554 -4.233 -8.483 1.00 0.00 N ATOM 142 CA CYS A 11 -15.296 -3.536 -8.718 1.00 0.00 C ATOM 143 C CYS A 11 -15.491 -2.375 -9.686 1.00 0.00 C ATOM 144 O CYS A 11 -14.553 -1.955 -10.364 1.00 0.00 O ATOM 145 CB CYS A 11 -14.250 -4.505 -9.270 1.00 0.00 C ATOM 146 SG CYS A 11 -12.785 -4.705 -8.206 1.00 0.00 S ATOM 0 H CYS A 11 -17.116 -4.383 -9.321 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.946 -3.137 -7.766 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.715 -5.480 -9.416 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.928 -4.155 -10.251 1.00 0.00 H new ATOM 151 N HIS A 12 -16.714 -1.861 -9.747 1.00 0.00 N ATOM 152 CA HIS A 12 -17.031 -0.749 -10.635 1.00 0.00 C ATOM 153 C HIS A 12 -17.552 0.449 -9.850 1.00 0.00 C ATOM 154 O HIS A 12 -18.555 1.059 -10.223 1.00 0.00 O ATOM 155 CB HIS A 12 -18.066 -1.182 -11.676 1.00 0.00 C ATOM 156 CG HIS A 12 -17.545 -2.184 -12.658 1.00 0.00 C ATOM 157 ND1 HIS A 12 -18.366 -2.954 -13.454 1.00 0.00 N ATOM 158 CD2 HIS A 12 -16.277 -2.541 -12.971 1.00 0.00 C ATOM 159 CE1 HIS A 12 -17.626 -3.743 -14.213 1.00 0.00 C ATOM 160 NE2 HIS A 12 -16.356 -3.510 -13.940 1.00 0.00 N ATOM 0 H HIS A 12 -17.502 -2.196 -9.193 1.00 0.00 H new ATOM 0 HA HIS A 12 -16.114 -0.452 -11.144 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -18.930 -1.604 -11.163 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -18.415 -0.302 -12.217 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -15.373 -2.139 -12.539 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -17.997 -4.457 -14.934 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -15.561 -3.975 -14.378 1.00 0.00 H new ATOM 169 N LEU A 13 -16.867 0.785 -8.762 1.00 0.00 N ATOM 170 CA LEU A 13 -17.260 1.907 -7.929 1.00 0.00 C ATOM 171 C LEU A 13 -16.414 3.136 -8.246 1.00 0.00 C ATOM 172 O LEU A 13 -15.190 3.109 -8.113 1.00 0.00 O ATOM 173 CB LEU A 13 -17.115 1.536 -6.456 1.00 0.00 C ATOM 174 CG LEU A 13 -18.082 0.463 -5.963 1.00 0.00 C ATOM 175 CD1 LEU A 13 -17.346 -0.842 -5.702 1.00 0.00 C ATOM 176 CD2 LEU A 13 -18.803 0.932 -4.708 1.00 0.00 C ATOM 0 H LEU A 13 -16.035 0.292 -8.439 1.00 0.00 H new ATOM 0 HA LEU A 13 -18.303 2.145 -8.137 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -16.095 1.192 -6.282 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.256 2.434 -5.855 1.00 0.00 H new ATOM 0 HG LEU A 13 -18.825 0.286 -6.741 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -18.052 -1.594 -5.351 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -16.877 -1.186 -6.624 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -16.580 -0.682 -4.943 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.488 0.155 -4.370 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -18.073 1.138 -3.925 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.364 1.840 -4.929 1.00 0.00 H new ATOM 188 N LYS A 14 -17.071 4.206 -8.676 1.00 0.00 N ATOM 189 CA LYS A 14 -16.389 5.435 -9.025 1.00 0.00 C ATOM 190 C LYS A 14 -16.452 6.441 -7.881 1.00 0.00 C ATOM 191 O LYS A 14 -17.518 6.968 -7.561 1.00 0.00 O ATOM 192 CB LYS A 14 -17.033 6.023 -10.272 1.00 0.00 C ATOM 193 CG LYS A 14 -18.486 5.615 -10.454 1.00 0.00 C ATOM 194 CD LYS A 14 -19.228 6.585 -11.360 1.00 0.00 C ATOM 195 CE LYS A 14 -18.656 6.582 -12.768 1.00 0.00 C ATOM 196 NZ LYS A 14 -18.230 5.220 -13.193 1.00 0.00 N ATOM 0 H LYS A 14 -18.084 4.242 -8.790 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.339 5.213 -9.218 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.972 7.110 -10.224 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -16.464 5.710 -11.147 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -18.533 4.612 -10.877 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -18.978 5.574 -9.482 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -20.284 6.317 -11.395 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -19.168 7.591 -10.944 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -19.404 6.962 -13.464 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -17.804 7.260 -12.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -18.153 5.188 -14.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -17.306 4.997 -12.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -18.933 4.522 -12.877 1.00 0.00 H new ATOM 210 N ILE A 15 -15.302 6.702 -7.268 1.00 0.00 N ATOM 211 CA ILE A 15 -15.222 7.644 -6.160 1.00 0.00 C ATOM 212 C ILE A 15 -14.601 8.963 -6.612 1.00 0.00 C ATOM 213 O ILE A 15 -14.064 9.059 -7.716 1.00 0.00 O ATOM 214 CB ILE A 15 -14.408 7.059 -4.984 1.00 0.00 C ATOM 215 CG1 ILE A 15 -13.366 8.064 -4.486 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.737 5.759 -5.401 1.00 0.00 C ATOM 217 CD1 ILE A 15 -12.328 7.454 -3.569 1.00 0.00 C ATOM 0 H ILE A 15 -14.412 6.273 -7.521 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.240 7.831 -5.817 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.095 6.851 -4.164 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -12.864 8.510 -5.344 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -13.875 8.872 -3.960 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.167 5.358 -4.563 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -14.497 5.037 -5.701 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -13.066 5.948 -6.239 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -11.623 8.223 -3.255 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.820 7.033 -2.692 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -11.793 6.666 -4.098 1.00 0.00 H new ATOM 229 N THR A 16 -14.677 9.974 -5.756 1.00 0.00 N ATOM 230 CA THR A 16 -14.121 11.284 -6.072 1.00 0.00 C ATOM 231 C THR A 16 -13.148 11.740 -4.990 1.00 0.00 C ATOM 232 O THR A 16 -13.535 11.947 -3.840 1.00 0.00 O ATOM 233 CB THR A 16 -15.242 12.313 -6.232 1.00 0.00 C ATOM 234 OG1 THR A 16 -15.881 12.166 -7.487 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.761 13.744 -6.126 1.00 0.00 C ATOM 0 H THR A 16 -15.118 9.912 -4.838 1.00 0.00 H new ATOM 0 HA THR A 16 -13.576 11.201 -7.012 1.00 0.00 H new ATOM 0 HB THR A 16 -15.933 12.118 -5.412 1.00 0.00 H new ATOM 0 HG1 THR A 16 -16.596 12.831 -7.570 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.606 14.422 -6.249 1.00 0.00 H new ATOM 0 HG22 THR A 16 -14.307 13.904 -5.148 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.024 13.939 -6.905 1.00 0.00 H new ATOM 243 N CYS A 17 -11.882 11.896 -5.366 1.00 0.00 N ATOM 244 CA CYS A 17 -10.855 12.330 -4.427 1.00 0.00 C ATOM 245 C CYS A 17 -10.917 13.838 -4.215 1.00 0.00 C ATOM 246 O CYS A 17 -11.698 14.534 -4.863 1.00 0.00 O ATOM 247 CB CYS A 17 -9.468 11.927 -4.931 1.00 0.00 C ATOM 248 SG CYS A 17 -9.493 10.678 -6.259 1.00 0.00 S ATOM 0 H CYS A 17 -11.544 11.728 -6.314 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.040 11.840 -3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.952 12.816 -5.293 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.887 11.540 -4.094 1.00 0.00 H new ATOM 253 N SER A 18 -10.090 14.339 -3.304 1.00 0.00 N ATOM 254 CA SER A 18 -10.053 15.766 -3.008 1.00 0.00 C ATOM 255 C SER A 18 -8.633 16.311 -3.122 1.00 0.00 C ATOM 256 O SER A 18 -7.663 15.553 -3.092 1.00 0.00 O ATOM 257 CB SER A 18 -10.602 16.031 -1.604 1.00 0.00 C ATOM 258 OG SER A 18 -11.998 15.799 -1.550 1.00 0.00 O ATOM 0 H SER A 18 -9.436 13.778 -2.758 1.00 0.00 H new ATOM 0 HA SER A 18 -10.678 16.279 -3.739 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.095 15.388 -0.885 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.390 17.061 -1.316 1.00 0.00 H new ATOM 0 HG SER A 18 -12.324 15.974 -0.642 1.00 0.00 H new ATOM 264 N ALA A 19 -8.518 17.628 -3.253 1.00 0.00 N ATOM 265 CA ALA A 19 -7.217 18.272 -3.371 1.00 0.00 C ATOM 266 C ALA A 19 -6.154 17.498 -2.600 1.00 0.00 C ATOM 267 O ALA A 19 -4.983 17.484 -2.978 1.00 0.00 O ATOM 268 CB ALA A 19 -7.292 19.708 -2.874 1.00 0.00 C ATOM 0 H ALA A 19 -9.310 18.270 -3.280 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.934 18.279 -4.424 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.313 20.177 -2.968 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.018 20.262 -3.469 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.599 19.715 -1.828 1.00 0.00 H new ATOM 274 N GLU A 20 -6.574 16.851 -1.518 1.00 0.00 N ATOM 275 CA GLU A 20 -5.661 16.070 -0.691 1.00 0.00 C ATOM 276 C GLU A 20 -5.120 14.874 -1.467 1.00 0.00 C ATOM 277 O GLU A 20 -3.910 14.650 -1.519 1.00 0.00 O ATOM 278 CB GLU A 20 -6.371 15.592 0.577 1.00 0.00 C ATOM 279 CG GLU A 20 -5.567 15.820 1.847 1.00 0.00 C ATOM 280 CD GLU A 20 -5.527 14.595 2.740 1.00 0.00 C ATOM 281 OE1 GLU A 20 -4.618 13.757 2.557 1.00 0.00 O ATOM 282 OE2 GLU A 20 -6.404 14.473 3.621 1.00 0.00 O ATOM 0 H GLU A 20 -7.541 16.852 -1.193 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.824 16.709 -0.410 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.327 16.108 0.665 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.590 14.529 0.482 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.549 16.105 1.582 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.998 16.654 2.400 1.00 0.00 H new ATOM 289 N GLU A 21 -6.025 14.108 -2.068 1.00 0.00 N ATOM 290 CA GLU A 21 -5.641 12.935 -2.841 1.00 0.00 C ATOM 291 C GLU A 21 -5.866 13.166 -4.331 1.00 0.00 C ATOM 292 O GLU A 21 -6.915 13.662 -4.742 1.00 0.00 O ATOM 293 CB GLU A 21 -6.438 11.715 -2.378 1.00 0.00 C ATOM 294 CG GLU A 21 -7.272 11.969 -1.134 1.00 0.00 C ATOM 295 CD GLU A 21 -7.321 10.769 -0.209 1.00 0.00 C ATOM 296 OE1 GLU A 21 -6.302 10.051 -0.114 1.00 0.00 O ATOM 297 OE2 GLU A 21 -8.376 10.546 0.420 1.00 0.00 O ATOM 0 H GLU A 21 -7.030 14.280 -2.034 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.579 12.754 -2.677 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.095 11.393 -3.186 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.748 10.894 -2.181 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.862 12.822 -0.594 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.286 12.237 -1.430 1.00 0.00 H new ATOM 304 N THR A 22 -4.874 12.802 -5.136 1.00 0.00 N ATOM 305 CA THR A 22 -4.961 12.966 -6.582 1.00 0.00 C ATOM 306 C THR A 22 -4.452 11.720 -7.298 1.00 0.00 C ATOM 307 O THR A 22 -4.490 11.636 -8.525 1.00 0.00 O ATOM 308 CB THR A 22 -4.156 14.188 -7.028 1.00 0.00 C ATOM 309 OG1 THR A 22 -2.874 14.192 -6.424 1.00 0.00 O ATOM 310 CG2 THR A 22 -4.826 15.503 -6.691 1.00 0.00 C ATOM 0 H THR A 22 -3.999 12.391 -4.811 1.00 0.00 H new ATOM 0 HA THR A 22 -6.008 13.115 -6.845 1.00 0.00 H new ATOM 0 HB THR A 22 -4.082 14.104 -8.112 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.374 14.980 -6.723 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.202 16.328 -7.035 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.797 15.553 -7.183 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.962 15.576 -5.612 1.00 0.00 H new ATOM 318 N PHE A 23 -3.973 10.755 -6.519 1.00 0.00 N ATOM 319 CA PHE A 23 -3.452 9.513 -7.070 1.00 0.00 C ATOM 320 C PHE A 23 -4.481 8.392 -6.959 1.00 0.00 C ATOM 321 O PHE A 23 -5.274 8.353 -6.019 1.00 0.00 O ATOM 322 CB PHE A 23 -2.171 9.116 -6.336 1.00 0.00 C ATOM 323 CG PHE A 23 -0.921 9.673 -6.956 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.820 9.823 -8.330 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.151 10.048 -6.164 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.330 10.337 -8.902 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.302 10.561 -6.729 1.00 0.00 C ATOM 328 CZ PHE A 23 1.392 10.706 -8.100 1.00 0.00 C ATOM 0 H PHE A 23 -3.936 10.812 -5.501 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.232 9.673 -8.125 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.235 9.455 -5.302 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.100 8.029 -6.311 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.648 9.536 -8.961 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.086 9.938 -5.092 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.397 10.450 -9.974 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.131 10.849 -6.100 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.291 11.107 -8.544 1.00 0.00 H new ATOM 338 N CYS A 24 -4.456 7.476 -7.923 1.00 0.00 N ATOM 339 CA CYS A 24 -5.379 6.347 -7.930 1.00 0.00 C ATOM 340 C CYS A 24 -4.611 5.033 -7.834 1.00 0.00 C ATOM 341 O CYS A 24 -4.114 4.520 -8.836 1.00 0.00 O ATOM 342 CB CYS A 24 -6.229 6.360 -9.203 1.00 0.00 C ATOM 343 SG CYS A 24 -7.728 7.393 -9.097 1.00 0.00 S ATOM 0 H CYS A 24 -3.806 7.494 -8.709 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.037 6.436 -7.065 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.616 6.715 -10.031 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.523 5.337 -9.439 1.00 0.00 H new ATOM 348 N TYR A 25 -4.506 4.496 -6.622 1.00 0.00 N ATOM 349 CA TYR A 25 -3.787 3.248 -6.402 1.00 0.00 C ATOM 350 C TYR A 25 -4.744 2.066 -6.299 1.00 0.00 C ATOM 351 O TYR A 25 -5.750 2.123 -5.592 1.00 0.00 O ATOM 352 CB TYR A 25 -2.932 3.344 -5.136 1.00 0.00 C ATOM 353 CG TYR A 25 -3.732 3.294 -3.854 1.00 0.00 C ATOM 354 CD1 TYR A 25 -4.797 4.161 -3.642 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.421 2.380 -2.854 1.00 0.00 C ATOM 356 CE1 TYR A 25 -5.528 4.119 -2.470 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.149 2.332 -1.681 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.201 3.203 -1.493 1.00 0.00 C ATOM 359 OH TYR A 25 -5.927 3.157 -0.325 1.00 0.00 O ATOM 0 H TYR A 25 -4.909 4.906 -5.779 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.137 3.082 -7.261 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.209 2.528 -5.134 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.363 4.274 -5.162 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.058 4.879 -4.405 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.597 1.696 -2.996 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.352 4.801 -2.320 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.895 1.615 -0.914 1.00 0.00 H new ATOM 0 HH TYR A 25 -5.567 2.455 0.256 1.00 0.00 H new ATOM 369 N LYS A 26 -4.415 0.990 -7.008 1.00 0.00 N ATOM 370 CA LYS A 26 -5.231 -0.218 -7.004 1.00 0.00 C ATOM 371 C LYS A 26 -4.386 -1.431 -6.631 1.00 0.00 C ATOM 372 O LYS A 26 -3.607 -1.931 -7.442 1.00 0.00 O ATOM 373 CB LYS A 26 -5.873 -0.430 -8.376 1.00 0.00 C ATOM 374 CG LYS A 26 -5.018 0.066 -9.529 1.00 0.00 C ATOM 375 CD LYS A 26 -4.446 -1.088 -10.335 1.00 0.00 C ATOM 376 CE LYS A 26 -5.546 -1.906 -10.994 1.00 0.00 C ATOM 377 NZ LYS A 26 -6.284 -1.120 -12.019 1.00 0.00 N ATOM 0 H LYS A 26 -3.583 0.931 -7.596 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.019 -0.098 -6.260 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.074 -1.492 -8.514 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.835 0.082 -8.401 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.617 0.704 -10.179 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.204 0.680 -9.142 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.772 -0.701 -11.099 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.854 -1.730 -9.683 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.111 -2.791 -11.459 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.244 -2.256 -10.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.893 -1.756 -12.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.870 -0.401 -11.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.605 -0.653 -12.654 1.00 0.00 H new ATOM 391 N TRP A 27 -4.537 -1.891 -5.394 1.00 0.00 N ATOM 392 CA TRP A 27 -3.780 -3.039 -4.908 1.00 0.00 C ATOM 393 C TRP A 27 -4.666 -4.276 -4.797 1.00 0.00 C ATOM 394 O TRP A 27 -5.855 -4.175 -4.498 1.00 0.00 O ATOM 395 CB TRP A 27 -3.157 -2.714 -3.550 1.00 0.00 C ATOM 396 CG TRP A 27 -2.802 -3.925 -2.743 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.623 -4.613 -2.771 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.632 -4.589 -1.782 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.669 -5.664 -1.887 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.891 -5.671 -1.269 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.928 -4.376 -1.307 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.403 -6.533 -0.303 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.437 -5.233 -0.349 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.675 -6.300 0.145 1.00 0.00 C ATOM 0 H TRP A 27 -5.176 -1.487 -4.710 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.988 -3.255 -5.626 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.259 -2.117 -3.706 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.853 -2.099 -2.979 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.778 -4.367 -3.397 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.916 -6.331 -1.719 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.522 -3.556 -1.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.817 -7.356 0.079 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.438 -5.078 0.025 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -5.100 -6.952 0.894 1.00 0.00 H new ATOM 415 N LEU A 28 -4.078 -5.444 -5.038 1.00 0.00 N ATOM 416 CA LEU A 28 -4.815 -6.701 -4.962 1.00 0.00 C ATOM 417 C LEU A 28 -3.985 -7.777 -4.272 1.00 0.00 C ATOM 418 O LEU A 28 -2.795 -7.932 -4.550 1.00 0.00 O ATOM 419 CB LEU A 28 -5.217 -7.171 -6.361 1.00 0.00 C ATOM 420 CG LEU A 28 -6.168 -8.368 -6.392 1.00 0.00 C ATOM 421 CD1 LEU A 28 -7.579 -7.939 -6.013 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.160 -9.020 -7.767 1.00 0.00 C ATOM 0 H LEU A 28 -3.094 -5.546 -5.287 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.716 -6.527 -4.374 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.687 -6.339 -6.886 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.314 -7.429 -6.915 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.823 -9.100 -5.662 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.242 -8.804 -6.040 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.574 -7.518 -5.008 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.933 -7.188 -6.719 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.842 -9.870 -7.771 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.480 -8.295 -8.515 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.152 -9.363 -8.001 1.00 0.00 H new ATOM 434 N ASN A 29 -4.619 -8.518 -3.368 1.00 0.00 N ATOM 435 CA ASN A 29 -3.937 -9.579 -2.636 1.00 0.00 C ATOM 436 C ASN A 29 -4.508 -10.947 -2.996 1.00 0.00 C ATOM 437 O ASN A 29 -5.529 -11.368 -2.450 1.00 0.00 O ATOM 438 CB ASN A 29 -4.056 -9.342 -1.130 1.00 0.00 C ATOM 439 CG ASN A 29 -3.382 -10.428 -0.315 1.00 0.00 C ATOM 440 OD1 ASN A 29 -3.106 -11.517 -0.818 1.00 0.00 O ATOM 441 ND2 ASN A 29 -3.109 -10.134 0.951 1.00 0.00 N ATOM 0 H ASN A 29 -5.603 -8.403 -3.125 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.884 -9.563 -2.919 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.613 -8.378 -0.881 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.110 -9.288 -0.856 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.653 -10.824 1.548 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.356 -9.218 1.327 1.00 0.00 H new ATOM 448 N LYS A 30 -3.841 -11.638 -3.915 1.00 0.00 N ATOM 449 CA LYS A 30 -4.277 -12.959 -4.347 1.00 0.00 C ATOM 450 C LYS A 30 -4.268 -13.942 -3.182 1.00 0.00 C ATOM 451 O LYS A 30 -4.407 -15.151 -3.375 1.00 0.00 O ATOM 452 CB LYS A 30 -3.372 -13.469 -5.468 1.00 0.00 C ATOM 453 CG LYS A 30 -3.851 -13.092 -6.860 1.00 0.00 C ATOM 454 CD LYS A 30 -3.583 -14.203 -7.862 1.00 0.00 C ATOM 455 CE LYS A 30 -2.093 -14.418 -8.070 1.00 0.00 C ATOM 456 NZ LYS A 30 -1.277 -13.600 -7.130 1.00 0.00 N ATOM 0 H LYS A 30 -2.995 -11.303 -4.375 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.298 -12.877 -4.720 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.367 -13.074 -5.320 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.301 -14.555 -5.400 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.919 -12.876 -6.832 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.349 -12.180 -7.184 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.040 -15.129 -7.511 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.053 -13.957 -8.814 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.856 -15.473 -7.933 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.829 -14.163 -9.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.282 -13.615 -7.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.625 -12.620 -7.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.354 -13.993 -6.170 1.00 0.00 H new ATOM 470 N ILE A 31 -4.105 -13.416 -1.974 1.00 0.00 N ATOM 471 CA ILE A 31 -4.077 -14.244 -0.775 1.00 0.00 C ATOM 472 C ILE A 31 -5.251 -13.920 0.143 1.00 0.00 C ATOM 473 O ILE A 31 -6.012 -14.806 0.530 1.00 0.00 O ATOM 474 CB ILE A 31 -2.763 -14.057 0.007 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.560 -14.228 -0.923 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.689 -15.043 1.164 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.319 -15.661 -1.343 1.00 0.00 C ATOM 0 H ILE A 31 -3.990 -12.418 -1.799 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.151 -15.280 -1.105 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.742 -13.046 0.415 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.710 -13.617 -1.813 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.668 -13.850 -0.423 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.755 -14.898 1.706 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.529 -14.877 1.838 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.730 -16.061 0.777 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.451 -15.706 -2.001 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.137 -16.273 -0.460 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.195 -16.037 -1.871 1.00 0.00 H new ATOM 489 N SER A 32 -5.390 -12.643 0.484 1.00 0.00 N ATOM 490 CA SER A 32 -6.472 -12.199 1.355 1.00 0.00 C ATOM 491 C SER A 32 -7.653 -11.689 0.536 1.00 0.00 C ATOM 492 O SER A 32 -8.627 -11.175 1.086 1.00 0.00 O ATOM 493 CB SER A 32 -5.979 -11.101 2.298 1.00 0.00 C ATOM 494 OG SER A 32 -6.510 -11.270 3.601 1.00 0.00 O ATOM 0 H SER A 32 -4.768 -11.898 0.171 1.00 0.00 H new ATOM 0 HA SER A 32 -6.803 -13.053 1.946 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.890 -11.117 2.341 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.269 -10.125 1.908 1.00 0.00 H new ATOM 0 HG SER A 32 -6.178 -10.556 4.185 1.00 0.00 H new ATOM 500 N ASN A 33 -7.560 -11.836 -0.782 1.00 0.00 N ATOM 501 CA ASN A 33 -8.619 -11.391 -1.676 1.00 0.00 C ATOM 502 C ASN A 33 -8.976 -9.931 -1.413 1.00 0.00 C ATOM 503 O ASN A 33 -9.966 -9.419 -1.933 1.00 0.00 O ATOM 504 CB ASN A 33 -9.857 -12.271 -1.506 1.00 0.00 C ATOM 505 CG ASN A 33 -10.525 -12.594 -2.829 1.00 0.00 C ATOM 506 OD1 ASN A 33 -10.104 -13.505 -3.543 1.00 0.00 O ATOM 507 ND2 ASN A 33 -11.571 -11.848 -3.162 1.00 0.00 N ATOM 0 H ASN A 33 -6.761 -12.260 -1.253 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.258 -11.477 -2.701 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.574 -13.199 -1.009 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.571 -11.766 -0.855 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.061 -12.019 -4.040 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.885 -11.104 -2.540 1.00 0.00 H new ATOM 514 N GLU A 34 -8.160 -9.268 -0.599 1.00 0.00 N ATOM 515 CA GLU A 34 -8.385 -7.867 -0.263 1.00 0.00 C ATOM 516 C GLU A 34 -7.757 -6.949 -1.308 1.00 0.00 C ATOM 517 O GLU A 34 -6.644 -7.193 -1.773 1.00 0.00 O ATOM 518 CB GLU A 34 -7.806 -7.556 1.118 1.00 0.00 C ATOM 519 CG GLU A 34 -8.290 -6.237 1.696 1.00 0.00 C ATOM 520 CD GLU A 34 -7.594 -5.881 2.996 1.00 0.00 C ATOM 521 OE1 GLU A 34 -6.359 -5.694 2.976 1.00 0.00 O ATOM 522 OE2 GLU A 34 -8.284 -5.788 4.033 1.00 0.00 O ATOM 0 H GLU A 34 -7.336 -9.679 -0.160 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.460 -7.689 -0.249 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.069 -8.362 1.803 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.718 -7.537 1.051 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.123 -5.442 0.969 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.365 -6.292 1.867 1.00 0.00 H new ATOM 529 N ARG A 35 -8.479 -5.895 -1.673 1.00 0.00 N ATOM 530 CA ARG A 35 -7.991 -4.942 -2.664 1.00 0.00 C ATOM 531 C ARG A 35 -8.076 -3.513 -2.136 1.00 0.00 C ATOM 532 O ARG A 35 -9.121 -3.078 -1.653 1.00 0.00 O ATOM 533 CB ARG A 35 -8.793 -5.067 -3.961 1.00 0.00 C ATOM 534 CG ARG A 35 -9.502 -6.403 -4.112 1.00 0.00 C ATOM 535 CD ARG A 35 -10.999 -6.267 -3.887 1.00 0.00 C ATOM 536 NE ARG A 35 -11.310 -5.279 -2.860 1.00 0.00 N ATOM 537 CZ ARG A 35 -11.663 -5.594 -1.619 1.00 0.00 C ATOM 538 NH1 ARG A 35 -11.750 -6.866 -1.255 1.00 0.00 N ATOM 539 NH2 ARG A 35 -11.930 -4.638 -0.739 1.00 0.00 N ATOM 0 H ARG A 35 -9.403 -5.679 -1.298 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.945 -5.173 -2.867 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.532 -4.267 -4.000 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.122 -4.923 -4.808 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.318 -6.803 -5.109 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.089 -7.118 -3.400 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -11.482 -5.982 -4.822 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.411 -7.233 -3.597 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.253 -4.291 -3.109 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.546 -7.604 -1.928 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -12.021 -7.106 -0.302 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.864 -3.658 -1.015 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -12.201 -4.883 0.213 1.00 0.00 H new ATOM 553 N TRP A 36 -6.966 -2.787 -2.233 1.00 0.00 N ATOM 554 CA TRP A 36 -6.912 -1.406 -1.768 1.00 0.00 C ATOM 555 C TRP A 36 -7.056 -0.433 -2.934 1.00 0.00 C ATOM 556 O TRP A 36 -6.064 0.065 -3.466 1.00 0.00 O ATOM 557 CB TRP A 36 -5.595 -1.145 -1.034 1.00 0.00 C ATOM 558 CG TRP A 36 -5.489 -1.868 0.274 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.460 -1.985 1.227 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.349 -2.574 0.774 1.00 0.00 C ATOM 561 NE1 TRP A 36 -5.991 -2.719 2.290 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.697 -3.092 2.035 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.064 -2.819 0.278 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -3.810 -3.840 2.806 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.184 -3.562 1.043 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.561 -4.064 2.295 1.00 0.00 C ATOM 0 H TRP A 36 -6.092 -3.133 -2.630 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.743 -1.248 -1.080 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.765 -1.444 -1.674 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.492 -0.074 -0.858 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.451 -1.563 1.156 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.520 -2.949 3.132 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.765 -2.434 -0.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.098 -4.229 3.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.190 -3.758 0.669 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.851 -4.640 2.869 1.00 0.00 H new ATOM 577 N LEU A 37 -8.298 -0.166 -3.326 1.00 0.00 N ATOM 578 CA LEU A 37 -8.572 0.748 -4.428 1.00 0.00 C ATOM 579 C LEU A 37 -9.104 2.080 -3.910 1.00 0.00 C ATOM 580 O LEU A 37 -10.169 2.138 -3.296 1.00 0.00 O ATOM 581 CB LEU A 37 -9.580 0.125 -5.396 1.00 0.00 C ATOM 582 CG LEU A 37 -8.967 -0.698 -6.530 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.571 -2.080 -6.034 1.00 0.00 C ATOM 584 CD2 LEU A 37 -9.940 -0.806 -7.694 1.00 0.00 C ATOM 0 H LEU A 37 -9.130 -0.570 -2.896 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.636 0.931 -4.956 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.257 -0.514 -4.829 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.183 0.922 -5.831 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.068 -0.189 -6.878 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.137 -2.651 -6.855 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.839 -1.983 -5.232 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.453 -2.598 -5.659 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.488 -1.395 -8.492 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -10.856 -1.292 -7.359 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.174 0.191 -8.066 1.00 0.00 H new ATOM 596 N GLY A 38 -8.355 3.149 -4.162 1.00 0.00 N ATOM 597 CA GLY A 38 -8.770 4.466 -3.713 1.00 0.00 C ATOM 598 C GLY A 38 -7.790 5.553 -4.111 1.00 0.00 C ATOM 599 O GLY A 38 -6.856 5.306 -4.873 1.00 0.00 O ATOM 0 H GLY A 38 -7.470 3.127 -4.668 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.751 4.696 -4.130 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.878 4.459 -2.628 1.00 0.00 H new ATOM 603 N CYS A 39 -8.009 6.760 -3.596 1.00 0.00 N ATOM 604 CA CYS A 39 -7.149 7.890 -3.900 1.00 0.00 C ATOM 605 C CYS A 39 -6.146 8.131 -2.778 1.00 0.00 C ATOM 606 O CYS A 39 -6.478 8.013 -1.598 1.00 0.00 O ATOM 607 CB CYS A 39 -8.001 9.139 -4.112 1.00 0.00 C ATOM 608 SG CYS A 39 -9.390 8.910 -5.268 1.00 0.00 S ATOM 0 H CYS A 39 -8.780 6.977 -2.964 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.593 7.666 -4.811 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.395 9.464 -3.149 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.363 9.941 -4.483 1.00 0.00 H new ATOM 613 N ALA A 40 -4.917 8.472 -3.152 1.00 0.00 N ATOM 614 CA ALA A 40 -3.865 8.733 -2.177 1.00 0.00 C ATOM 615 C ALA A 40 -3.033 9.948 -2.578 1.00 0.00 C ATOM 616 O ALA A 40 -3.097 10.406 -3.718 1.00 0.00 O ATOM 617 CB ALA A 40 -2.974 7.509 -2.024 1.00 0.00 C ATOM 0 H ALA A 40 -4.625 8.574 -4.124 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.337 8.949 -1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.192 7.717 -1.293 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.572 6.663 -1.685 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.518 7.269 -2.984 1.00 0.00 H new ATOM 623 N LYS A 41 -2.256 10.465 -1.632 1.00 0.00 N ATOM 624 CA LYS A 41 -1.411 11.626 -1.888 1.00 0.00 C ATOM 625 C LYS A 41 -0.191 11.237 -2.716 1.00 0.00 C ATOM 626 O LYS A 41 0.392 12.071 -3.411 1.00 0.00 O ATOM 627 CB LYS A 41 -0.965 12.260 -0.568 1.00 0.00 C ATOM 628 CG LYS A 41 -1.697 11.716 0.647 1.00 0.00 C ATOM 629 CD LYS A 41 -3.042 12.399 0.841 1.00 0.00 C ATOM 630 CE LYS A 41 -4.187 11.401 0.780 1.00 0.00 C ATOM 631 NZ LYS A 41 -4.664 11.017 2.138 1.00 0.00 N ATOM 0 H LYS A 41 -2.194 10.099 -0.682 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.995 12.353 -2.453 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.105 12.097 -0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.119 13.338 -0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.846 10.642 0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.084 11.859 1.537 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.056 12.912 1.803 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.179 13.160 0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -5.013 11.831 0.213 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.863 10.509 0.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.564 10.502 2.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.956 10.407 2.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.805 11.873 2.711 1.00 0.00 H new ATOM 645 N THR A 42 0.189 9.966 -2.639 1.00 0.00 N ATOM 646 CA THR A 42 1.339 9.466 -3.382 1.00 0.00 C ATOM 647 C THR A 42 1.031 8.112 -4.012 1.00 0.00 C ATOM 648 O THR A 42 -0.128 7.780 -4.259 1.00 0.00 O ATOM 649 CB THR A 42 2.555 9.350 -2.463 1.00 0.00 C ATOM 650 OG1 THR A 42 2.458 8.198 -1.645 1.00 0.00 O ATOM 651 CG2 THR A 42 2.733 10.545 -1.552 1.00 0.00 C ATOM 0 H THR A 42 -0.283 9.264 -2.069 1.00 0.00 H new ATOM 0 HA THR A 42 1.562 10.175 -4.179 1.00 0.00 H new ATOM 0 HB THR A 42 3.415 9.290 -3.130 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.246 8.141 -1.066 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.614 10.398 -0.927 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.861 11.445 -2.153 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.853 10.654 -0.919 1.00 0.00 H new ATOM 659 N CYS A 43 2.076 7.333 -4.268 1.00 0.00 N ATOM 660 CA CYS A 43 1.916 6.014 -4.867 1.00 0.00 C ATOM 661 C CYS A 43 2.276 4.917 -3.870 1.00 0.00 C ATOM 662 O CYS A 43 3.117 5.113 -2.992 1.00 0.00 O ATOM 663 CB CYS A 43 2.788 5.889 -6.117 1.00 0.00 C ATOM 664 SG CYS A 43 2.976 4.181 -6.725 1.00 0.00 S ATOM 0 H CYS A 43 3.042 7.592 -4.070 1.00 0.00 H new ATOM 0 HA CYS A 43 0.870 5.895 -5.149 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.357 6.500 -6.910 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.775 6.297 -5.901 1.00 0.00 H new ATOM 669 N THR A 44 1.632 3.762 -4.009 1.00 0.00 N ATOM 670 CA THR A 44 1.884 2.635 -3.119 1.00 0.00 C ATOM 671 C THR A 44 2.133 1.357 -3.914 1.00 0.00 C ATOM 672 O THR A 44 1.897 0.253 -3.424 1.00 0.00 O ATOM 673 CB THR A 44 0.703 2.436 -2.167 1.00 0.00 C ATOM 674 OG1 THR A 44 1.158 2.114 -0.865 1.00 0.00 O ATOM 675 CG2 THR A 44 -0.244 1.339 -2.606 1.00 0.00 C ATOM 0 H THR A 44 0.932 3.583 -4.729 1.00 0.00 H new ATOM 0 HA THR A 44 2.778 2.858 -2.536 1.00 0.00 H new ATOM 0 HB THR A 44 0.164 3.383 -2.175 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.389 1.992 -0.270 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.058 1.251 -1.886 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.652 1.582 -3.587 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.295 0.393 -2.661 1.00 0.00 H new ATOM 683 N GLU A 45 2.614 1.514 -5.143 1.00 0.00 N ATOM 684 CA GLU A 45 2.898 0.376 -6.003 1.00 0.00 C ATOM 685 C GLU A 45 3.557 -0.751 -5.214 1.00 0.00 C ATOM 686 O GLU A 45 4.499 -0.521 -4.456 1.00 0.00 O ATOM 687 CB GLU A 45 3.800 0.809 -7.158 1.00 0.00 C ATOM 688 CG GLU A 45 3.223 0.503 -8.529 1.00 0.00 C ATOM 689 CD GLU A 45 4.283 0.084 -9.528 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.418 0.598 -9.440 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.978 -0.758 -10.399 1.00 0.00 O ATOM 0 H GLU A 45 2.815 2.421 -5.564 1.00 0.00 H new ATOM 0 HA GLU A 45 1.956 0.003 -6.405 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.984 1.881 -7.082 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.765 0.312 -7.060 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.481 -0.290 -8.438 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.703 1.384 -8.905 1.00 0.00 H new ATOM 698 N ILE A 46 3.054 -1.967 -5.393 1.00 0.00 N ATOM 699 CA ILE A 46 3.589 -3.125 -4.698 1.00 0.00 C ATOM 700 C ILE A 46 3.642 -4.344 -5.614 1.00 0.00 C ATOM 701 O ILE A 46 2.639 -5.028 -5.814 1.00 0.00 O ATOM 702 CB ILE A 46 2.752 -3.467 -3.452 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.570 -2.226 -2.577 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.410 -4.588 -2.662 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.331 -2.275 -1.709 1.00 0.00 C ATOM 0 H ILE A 46 2.274 -2.174 -6.016 1.00 0.00 H new ATOM 0 HA ILE A 46 4.601 -2.867 -4.387 1.00 0.00 H new ATOM 0 HB ILE A 46 1.768 -3.807 -3.776 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.446 -2.109 -1.939 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.521 -1.344 -3.216 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.806 -4.818 -1.784 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.491 -5.476 -3.289 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.405 -4.275 -2.346 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.266 -1.363 -1.116 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.447 -2.360 -2.341 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.386 -3.137 -1.044 1.00 0.00 H new ATOM 717 N ASP A 47 4.820 -4.612 -6.169 1.00 0.00 N ATOM 718 CA ASP A 47 5.000 -5.749 -7.064 1.00 0.00 C ATOM 719 C ASP A 47 5.638 -6.928 -6.335 1.00 0.00 C ATOM 720 O ASP A 47 6.841 -6.938 -6.079 1.00 0.00 O ATOM 721 CB ASP A 47 5.866 -5.349 -8.260 1.00 0.00 C ATOM 722 CG ASP A 47 6.809 -4.208 -7.935 1.00 0.00 C ATOM 723 OD1 ASP A 47 7.433 -4.243 -6.854 1.00 0.00 O ATOM 724 OD2 ASP A 47 6.924 -3.279 -8.762 1.00 0.00 O ATOM 0 H ASP A 47 5.663 -4.058 -6.015 1.00 0.00 H new ATOM 0 HA ASP A 47 4.016 -6.056 -7.418 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.444 -6.212 -8.591 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.222 -5.059 -9.090 1.00 0.00 H new ATOM 729 N THR A 48 4.819 -7.923 -6.007 1.00 0.00 N ATOM 730 CA THR A 48 5.296 -9.112 -5.313 1.00 0.00 C ATOM 731 C THR A 48 4.828 -10.372 -6.034 1.00 0.00 C ATOM 732 O THR A 48 4.656 -10.372 -7.253 1.00 0.00 O ATOM 733 CB THR A 48 4.795 -9.121 -3.868 1.00 0.00 C ATOM 734 OG1 THR A 48 3.749 -10.063 -3.706 1.00 0.00 O ATOM 735 CG2 THR A 48 4.277 -7.777 -3.406 1.00 0.00 C ATOM 0 H THR A 48 3.820 -7.928 -6.212 1.00 0.00 H new ATOM 0 HA THR A 48 6.386 -9.094 -5.308 1.00 0.00 H new ATOM 0 HB THR A 48 5.662 -9.385 -3.263 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.746 -10.393 -2.783 1.00 0.00 H new ATOM 0 HG21 THR A 48 3.937 -7.853 -2.373 1.00 0.00 H new ATOM 0 HG22 THR A 48 5.075 -7.037 -3.472 1.00 0.00 H new ATOM 0 HG23 THR A 48 3.445 -7.470 -4.040 1.00 0.00 H new ATOM 743 N TRP A 49 4.621 -11.445 -5.279 1.00 0.00 N ATOM 744 CA TRP A 49 4.170 -12.702 -5.854 1.00 0.00 C ATOM 745 C TRP A 49 2.656 -12.845 -5.724 1.00 0.00 C ATOM 746 O TRP A 49 2.018 -13.539 -6.515 1.00 0.00 O ATOM 747 CB TRP A 49 4.867 -13.880 -5.173 1.00 0.00 C ATOM 748 CG TRP A 49 5.074 -13.685 -3.702 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.002 -12.883 -3.102 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.339 -14.310 -2.645 1.00 0.00 C ATOM 751 NE1 TRP A 49 5.889 -12.972 -1.736 1.00 0.00 N ATOM 752 CE2 TRP A 49 4.875 -13.841 -1.431 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.279 -15.221 -2.606 1.00 0.00 C ATOM 754 CZ2 TRP A 49 4.386 -14.252 -0.192 1.00 0.00 C ATOM 755 CZ3 TRP A 49 2.795 -15.628 -1.378 1.00 0.00 C ATOM 756 CH2 TRP A 49 3.348 -15.144 -0.185 1.00 0.00 C ATOM 0 H TRP A 49 4.759 -11.467 -4.269 1.00 0.00 H new ATOM 0 HA TRP A 49 4.428 -12.702 -6.913 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.276 -14.782 -5.332 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.834 -14.044 -5.649 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.720 -12.269 -3.625 1.00 0.00 H new ATOM 0 HE1 TRP A 49 6.466 -12.473 -1.059 1.00 0.00 H new ATOM 0 HE3 TRP A 49 2.846 -15.600 -3.520 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 4.811 -13.880 0.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.976 -16.331 -1.337 1.00 0.00 H new ATOM 0 HH2 TRP A 49 2.947 -15.482 0.759 1.00 0.00 H new ATOM 767 N ASN A 50 2.089 -12.187 -4.717 1.00 0.00 N ATOM 768 CA ASN A 50 0.657 -12.242 -4.479 1.00 0.00 C ATOM 769 C ASN A 50 0.066 -10.841 -4.350 1.00 0.00 C ATOM 770 O ASN A 50 -1.143 -10.652 -4.481 1.00 0.00 O ATOM 771 CB ASN A 50 0.371 -13.036 -3.208 1.00 0.00 C ATOM 772 CG ASN A 50 1.421 -12.814 -2.139 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.249 -11.791 -2.326 1.00 0.00 O flip ATOM 774 ND2 ASN A 50 1.486 -13.548 -1.154 1.00 0.00 N flip ATOM 0 H ASN A 50 2.604 -11.609 -4.053 1.00 0.00 H new ATOM 0 HA ASN A 50 0.192 -12.735 -5.332 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.606 -12.752 -2.818 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.321 -14.098 -3.450 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.830 -14.322 -1.051 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.196 -13.382 -0.441 1.00 0.00 H new ATOM 781 N VAL A 51 0.924 -9.861 -4.081 1.00 0.00 N ATOM 782 CA VAL A 51 0.479 -8.481 -3.923 1.00 0.00 C ATOM 783 C VAL A 51 0.877 -7.625 -5.120 1.00 0.00 C ATOM 784 O VAL A 51 2.061 -7.441 -5.395 1.00 0.00 O ATOM 785 CB VAL A 51 1.061 -7.850 -2.644 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.817 -6.350 -2.629 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.469 -8.509 -1.408 1.00 0.00 C ATOM 0 H VAL A 51 1.929 -9.997 -3.968 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.608 -8.510 -3.850 1.00 0.00 H new ATOM 0 HB VAL A 51 2.138 -8.017 -2.635 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.235 -5.922 -1.718 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.295 -5.895 -3.496 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.255 -6.155 -2.662 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.891 -8.051 -0.514 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.613 -8.376 -1.408 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.703 -9.573 -1.416 1.00 0.00 H new ATOM 797 N TYR A 52 -0.120 -7.098 -5.822 1.00 0.00 N ATOM 798 CA TYR A 52 0.131 -6.254 -6.984 1.00 0.00 C ATOM 799 C TYR A 52 -0.614 -4.930 -6.862 1.00 0.00 C ATOM 800 O TYR A 52 -1.840 -4.882 -6.976 1.00 0.00 O ATOM 801 CB TYR A 52 -0.284 -6.974 -8.268 1.00 0.00 C ATOM 802 CG TYR A 52 -0.763 -6.040 -9.357 1.00 0.00 C ATOM 803 CD1 TYR A 52 0.141 -5.294 -10.104 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.116 -5.906 -9.640 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.291 -4.439 -11.101 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.556 -5.053 -10.635 1.00 0.00 C ATOM 807 CZ TYR A 52 -1.640 -4.323 -11.362 1.00 0.00 C ATOM 808 OH TYR A 52 -2.074 -3.473 -12.354 1.00 0.00 O ATOM 0 H TYR A 52 -1.107 -7.240 -5.607 1.00 0.00 H new ATOM 0 HA TYR A 52 1.200 -6.046 -7.027 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.562 -7.550 -8.641 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.077 -7.685 -8.036 1.00 0.00 H new ATOM 0 HD1 TYR A 52 1.198 -5.384 -9.902 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.836 -6.478 -9.073 1.00 0.00 H new ATOM 0 HE1 TYR A 52 0.424 -3.865 -11.672 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.612 -4.959 -10.842 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.052 -3.509 -12.411 1.00 0.00 H new ATOM 818 N ASN A 53 0.136 -3.859 -6.631 1.00 0.00 N ATOM 819 CA ASN A 53 -0.446 -2.529 -6.492 1.00 0.00 C ATOM 820 C ASN A 53 0.068 -1.604 -7.591 1.00 0.00 C ATOM 821 O ASN A 53 1.271 -1.532 -7.842 1.00 0.00 O ATOM 822 CB ASN A 53 -0.112 -1.949 -5.117 1.00 0.00 C ATOM 823 CG ASN A 53 -0.693 -0.564 -4.916 1.00 0.00 C ATOM 824 OD1 ASN A 53 0.165 0.448 -4.964 1.00 0.00 O flip ATOM 825 ND2 ASN A 53 -1.897 -0.404 -4.719 1.00 0.00 N flip ATOM 0 H ASN A 53 1.151 -3.886 -6.536 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.529 -2.613 -6.587 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.493 -2.615 -4.343 1.00 0.00 H new ATOM 0 HB3 ASN A 53 0.971 -1.907 -4.997 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -2.521 -1.211 -4.690 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -2.271 0.535 -4.585 1.00 0.00 H new ATOM 832 N LYS A 54 -0.849 -0.900 -8.247 1.00 0.00 N ATOM 833 CA LYS A 54 -0.480 0.014 -9.323 1.00 0.00 C ATOM 834 C LYS A 54 -1.101 1.390 -9.116 1.00 0.00 C ATOM 835 O LYS A 54 -2.317 1.520 -8.971 1.00 0.00 O ATOM 836 CB LYS A 54 -0.918 -0.556 -10.674 1.00 0.00 C ATOM 837 CG LYS A 54 -0.981 0.483 -11.781 1.00 0.00 C ATOM 838 CD LYS A 54 -2.052 0.142 -12.803 1.00 0.00 C ATOM 839 CE LYS A 54 -1.446 -0.193 -14.155 1.00 0.00 C ATOM 840 NZ LYS A 54 -2.247 0.369 -15.278 1.00 0.00 N ATOM 0 H LYS A 54 -1.850 -0.944 -8.054 1.00 0.00 H new ATOM 0 HA LYS A 54 0.604 0.124 -9.312 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.226 -1.346 -10.967 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.900 -1.017 -10.563 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.186 1.463 -11.350 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.012 0.549 -12.276 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.640 -0.704 -12.447 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.737 0.984 -12.909 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.429 0.197 -14.204 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.378 -1.275 -14.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -1.800 0.118 -16.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.210 -0.022 -15.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.291 1.404 -15.189 1.00 0.00 H new ATOM 854 N CYS A 55 -0.258 2.419 -9.104 1.00 0.00 N ATOM 855 CA CYS A 55 -0.717 3.785 -8.917 1.00 0.00 C ATOM 856 C CYS A 55 -0.821 4.509 -10.256 1.00 0.00 C ATOM 857 O CYS A 55 -0.054 4.238 -11.180 1.00 0.00 O ATOM 858 CB CYS A 55 0.242 4.532 -7.993 1.00 0.00 C ATOM 859 SG CYS A 55 1.076 3.469 -6.770 1.00 0.00 S ATOM 0 H CYS A 55 0.751 2.328 -9.223 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.708 3.758 -8.463 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.997 5.032 -8.599 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.310 5.310 -7.466 1.00 0.00 H new ATOM 864 N CYS A 56 -1.774 5.431 -10.355 1.00 0.00 N ATOM 865 CA CYS A 56 -1.975 6.191 -11.583 1.00 0.00 C ATOM 866 C CYS A 56 -2.218 7.666 -11.282 1.00 0.00 C ATOM 867 O CYS A 56 -2.592 8.028 -10.167 1.00 0.00 O ATOM 868 CB CYS A 56 -3.152 5.619 -12.372 1.00 0.00 C ATOM 869 SG CYS A 56 -2.696 4.934 -13.997 1.00 0.00 S ATOM 0 H CYS A 56 -2.418 5.669 -9.601 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.068 6.109 -12.182 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.626 4.836 -11.780 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.895 6.404 -12.516 1.00 0.00 H new ATOM 874 N THR A 57 -2.005 8.511 -12.285 1.00 0.00 N ATOM 875 CA THR A 57 -2.202 9.948 -12.128 1.00 0.00 C ATOM 876 C THR A 57 -3.240 10.464 -13.118 1.00 0.00 C ATOM 877 O THR A 57 -3.179 11.613 -13.556 1.00 0.00 O ATOM 878 CB THR A 57 -0.880 10.690 -12.323 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.759 11.160 -13.655 1.00 0.00 O ATOM 880 CG2 THR A 57 0.335 9.837 -12.025 1.00 0.00 C ATOM 0 H THR A 57 -1.696 8.226 -13.215 1.00 0.00 H new ATOM 0 HA THR A 57 -2.566 10.132 -11.117 1.00 0.00 H new ATOM 0 HB THR A 57 -0.906 11.517 -11.614 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.439 11.845 -13.823 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.240 10.424 -12.183 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.298 9.500 -10.989 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.344 8.972 -12.688 1.00 0.00 H new ATOM 888 N THR A 58 -4.192 9.606 -13.467 1.00 0.00 N ATOM 889 CA THR A 58 -5.246 9.973 -14.406 1.00 0.00 C ATOM 890 C THR A 58 -6.616 9.558 -13.878 1.00 0.00 C ATOM 891 O THR A 58 -6.715 8.804 -12.911 1.00 0.00 O ATOM 892 CB THR A 58 -4.993 9.324 -15.768 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.443 7.981 -15.773 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.533 9.321 -16.169 1.00 0.00 C ATOM 0 H THR A 58 -4.256 8.651 -13.114 1.00 0.00 H new ATOM 0 HA THR A 58 -5.235 11.057 -14.520 1.00 0.00 H new ATOM 0 HB THR A 58 -5.547 9.930 -16.485 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.679 7.380 -15.651 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.425 8.846 -17.144 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.168 10.347 -16.222 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.954 8.768 -15.430 1.00 0.00 H new ATOM 902 N ASN A 59 -7.668 10.057 -14.519 1.00 0.00 N ATOM 903 CA ASN A 59 -9.032 9.738 -14.112 1.00 0.00 C ATOM 904 C ASN A 59 -9.224 8.229 -13.988 1.00 0.00 C ATOM 905 O ASN A 59 -8.711 7.459 -14.799 1.00 0.00 O ATOM 906 CB ASN A 59 -10.035 10.311 -15.114 1.00 0.00 C ATOM 907 CG ASN A 59 -11.288 10.835 -14.441 1.00 0.00 C ATOM 908 OD1 ASN A 59 -12.016 9.948 -13.774 1.00 0.00 O flip ATOM 909 ND2 ASN A 59 -11.597 12.024 -14.518 1.00 0.00 N flip ATOM 0 H ASN A 59 -7.602 10.683 -15.321 1.00 0.00 H new ATOM 0 HA ASN A 59 -9.207 10.190 -13.136 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.563 11.117 -15.676 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.308 9.539 -15.833 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -11.008 12.671 -15.042 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.442 12.362 -14.058 1.00 0.00 H new ATOM 916 N LEU A 60 -9.968 7.815 -12.967 1.00 0.00 N ATOM 917 CA LEU A 60 -10.231 6.402 -12.734 1.00 0.00 C ATOM 918 C LEU A 60 -9.219 5.526 -13.466 1.00 0.00 C ATOM 919 O LEU A 60 -9.582 4.514 -14.067 1.00 0.00 O ATOM 920 CB LEU A 60 -11.650 6.046 -13.182 1.00 0.00 C ATOM 921 CG LEU A 60 -12.756 6.904 -12.565 1.00 0.00 C ATOM 922 CD1 LEU A 60 -13.483 7.693 -13.643 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.730 6.033 -11.788 1.00 0.00 C ATOM 0 H LEU A 60 -10.400 8.441 -12.287 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.135 6.214 -11.665 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.705 6.134 -14.267 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.841 5.001 -12.936 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.300 7.612 -11.873 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.266 8.298 -13.186 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -12.776 8.344 -14.157 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -13.929 7.004 -14.360 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.511 6.658 -11.355 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -14.181 5.302 -12.460 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -13.198 5.513 -10.991 1.00 0.00 H new ATOM 935 N CYS A 61 -7.950 5.918 -13.410 1.00 0.00 N ATOM 936 CA CYS A 61 -6.890 5.161 -14.067 1.00 0.00 C ATOM 937 C CYS A 61 -6.739 3.783 -13.433 1.00 0.00 C ATOM 938 O CYS A 61 -6.080 2.903 -13.985 1.00 0.00 O ATOM 939 CB CYS A 61 -5.565 5.922 -13.985 1.00 0.00 C ATOM 940 SG CYS A 61 -4.304 5.345 -15.167 1.00 0.00 S ATOM 0 H CYS A 61 -7.631 6.753 -12.918 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.162 5.033 -15.115 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.755 6.981 -14.160 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.168 5.832 -12.974 1.00 0.00 H new ATOM 945 N ASN A 62 -7.357 3.606 -12.269 1.00 0.00 N ATOM 946 CA ASN A 62 -7.297 2.336 -11.556 1.00 0.00 C ATOM 947 C ASN A 62 -8.662 1.655 -11.542 1.00 0.00 C ATOM 948 O ASN A 62 -9.363 1.669 -10.529 1.00 0.00 O ATOM 949 CB ASN A 62 -6.810 2.556 -10.123 1.00 0.00 C ATOM 950 CG ASN A 62 -7.837 3.274 -9.268 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.437 4.261 -9.697 1.00 0.00 O ATOM 952 ND2 ASN A 62 -8.044 2.783 -8.052 1.00 0.00 N ATOM 0 H ASN A 62 -7.905 4.327 -11.800 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.593 1.687 -12.077 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.574 1.593 -9.670 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -5.887 3.135 -10.141 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.722 3.225 -7.432 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -7.525 1.963 -7.738 1.00 0.00 H new ATOM 959 N THR A 63 -9.035 1.062 -12.671 1.00 0.00 N ATOM 960 CA THR A 63 -10.316 0.377 -12.787 1.00 0.00 C ATOM 961 C THR A 63 -10.159 -1.119 -12.538 1.00 0.00 C ATOM 962 O THR A 63 -10.995 -1.687 -11.805 1.00 0.00 O ATOM 963 CB THR A 63 -10.920 0.614 -14.172 1.00 0.00 C ATOM 964 OG1 THR A 63 -10.083 0.080 -15.182 1.00 0.00 O ATOM 965 CG2 THR A 63 -11.142 2.078 -14.486 1.00 0.00 C ATOM 966 OXT THR A 63 -9.202 -1.711 -13.080 1.00 0.00 O ATOM 0 H THR A 63 -8.468 1.042 -13.519 1.00 0.00 H new ATOM 0 HA THR A 63 -10.987 0.784 -12.030 1.00 0.00 H new ATOM 0 HB THR A 63 -11.888 0.112 -14.155 1.00 0.00 H new ATOM 0 HG1 THR A 63 -9.632 -0.721 -14.843 1.00 0.00 H new ATOM 0 HG21 THR A 63 -11.572 2.175 -15.483 1.00 0.00 H new ATOM 0 HG22 THR A 63 -11.824 2.508 -13.753 1.00 0.00 H new ATOM 0 HG23 THR A 63 -10.189 2.607 -14.449 1.00 0.00 H new