USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 435 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 5 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00722) USER MOD Set 1.2: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 172:sc= -0.157 (180deg=-0.255) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0031 X(o=-0.0031,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.00034) USER MOD Single : A 35 LYS NZ :NH3+ -154:sc= 0.0246 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0581 USER MOD Single : A 46 SER OG : rot -30:sc= 1.2 USER MOD Single : A 50 LYS NZ :NH3+ -169:sc= -0.0142 (180deg=-0.215) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -1.86 K(o=-1.9,f=-4.6!) USER MOD Single : A 56 THR OG1 : rot 150:sc= -3.02! USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -0.872! C(o=-0.87!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -12.204 4.252 -1.388 1.00 0.00 N ATOM 19 CA LYS A 2 -12.523 2.953 -0.820 1.00 0.00 C ATOM 20 C LYS A 2 -11.463 1.938 -1.251 1.00 0.00 C ATOM 21 O LYS A 2 -11.326 1.643 -2.437 1.00 0.00 O ATOM 22 CB LYS A 2 -13.951 2.544 -1.187 1.00 0.00 C ATOM 23 CG LYS A 2 -14.085 2.314 -2.694 1.00 0.00 C ATOM 24 CD LYS A 2 -15.538 2.023 -3.077 1.00 0.00 C ATOM 25 CE LYS A 2 -15.646 1.614 -4.548 1.00 0.00 C ATOM 26 NZ LYS A 2 -15.558 0.142 -4.683 1.00 0.00 N ATOM 0 HA LYS A 2 -12.498 2.997 0.269 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.222 1.634 -0.651 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -14.648 3.320 -0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.732 3.194 -3.233 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.451 1.480 -2.996 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.932 1.227 -2.445 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.150 2.907 -2.896 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.590 1.968 -4.962 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.849 2.086 -5.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.633 -0.120 -5.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.646 -0.187 -4.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.333 -0.302 -4.151 1.00 0.00 H new ATOM 39 N CYS A 3 -10.739 1.431 -0.264 1.00 0.00 N ATOM 40 CA CYS A 3 -9.695 0.455 -0.526 1.00 0.00 C ATOM 41 C CYS A 3 -9.916 -0.745 0.397 1.00 0.00 C ATOM 42 O CYS A 3 -10.872 -0.770 1.171 1.00 0.00 O ATOM 43 CB CYS A 3 -8.300 1.059 -0.353 1.00 0.00 C ATOM 44 SG CYS A 3 -7.646 1.916 -1.832 1.00 0.00 S ATOM 0 H CYS A 3 -10.855 1.678 0.719 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.752 0.128 -1.564 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.325 1.765 0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.607 0.265 -0.075 1.00 0.00 H new ATOM 49 N LYS A 4 -9.016 -1.710 0.286 1.00 0.00 N ATOM 50 CA LYS A 4 -9.100 -2.910 1.101 1.00 0.00 C ATOM 51 C LYS A 4 -8.276 -2.715 2.375 1.00 0.00 C ATOM 52 O LYS A 4 -7.251 -2.035 2.358 1.00 0.00 O ATOM 53 CB LYS A 4 -8.693 -4.140 0.288 1.00 0.00 C ATOM 54 CG LYS A 4 -9.862 -4.652 -0.556 1.00 0.00 C ATOM 55 CD LYS A 4 -9.732 -6.153 -0.822 1.00 0.00 C ATOM 56 CE LYS A 4 -10.988 -6.700 -1.503 1.00 0.00 C ATOM 57 NZ LYS A 4 -11.152 -6.101 -2.846 1.00 0.00 N ATOM 0 H LYS A 4 -8.224 -1.686 -0.356 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.130 -3.088 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.854 -3.890 -0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.353 -4.928 0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.802 -4.451 -0.042 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.895 -4.113 -1.503 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.862 -6.340 -1.451 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.565 -6.679 0.118 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.920 -7.785 -1.588 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.864 -6.483 -0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.928 -6.579 -3.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.374 -5.089 -2.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.270 -6.213 -3.386 1.00 0.00 H new ATOM 70 N LYS A 5 -8.755 -3.323 3.451 1.00 0.00 N ATOM 71 CA LYS A 5 -8.075 -3.225 4.731 1.00 0.00 C ATOM 72 C LYS A 5 -6.960 -4.270 4.793 1.00 0.00 C ATOM 73 O LYS A 5 -6.657 -4.920 3.794 1.00 0.00 O ATOM 74 CB LYS A 5 -9.080 -3.328 5.880 1.00 0.00 C ATOM 75 CG LYS A 5 -9.889 -2.037 6.019 1.00 0.00 C ATOM 76 CD LYS A 5 -10.537 -1.942 7.402 1.00 0.00 C ATOM 77 CE LYS A 5 -11.921 -2.595 7.405 1.00 0.00 C ATOM 78 NZ LYS A 5 -12.505 -2.566 8.764 1.00 0.00 N ATOM 0 H LYS A 5 -9.606 -3.885 3.462 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.602 -2.249 4.838 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.754 -4.166 5.704 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.553 -3.533 6.812 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.239 -1.177 5.858 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.660 -2.002 5.249 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -9.900 -2.429 8.140 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -10.624 -0.896 7.696 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.578 -2.072 6.709 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -11.844 -3.625 7.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -13.413 -3.073 8.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.853 -3.025 9.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -12.659 -1.579 9.054 1.00 0.00 H new ATOM 91 N LEU A 6 -6.379 -4.400 5.977 1.00 0.00 N ATOM 92 CA LEU A 6 -5.303 -5.355 6.182 1.00 0.00 C ATOM 93 C LEU A 6 -5.687 -6.692 5.545 1.00 0.00 C ATOM 94 O LEU A 6 -5.083 -7.109 4.558 1.00 0.00 O ATOM 95 CB LEU A 6 -4.956 -5.459 7.669 1.00 0.00 C ATOM 96 CG LEU A 6 -3.880 -4.496 8.175 1.00 0.00 C ATOM 97 CD1 LEU A 6 -4.510 -3.237 8.774 1.00 0.00 C ATOM 98 CD2 LEU A 6 -2.941 -5.193 9.162 1.00 0.00 C ATOM 0 H LEU A 6 -6.633 -3.860 6.804 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.392 -5.016 5.689 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.865 -5.293 8.247 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.629 -6.478 7.875 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.276 -4.180 7.324 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.724 -2.569 9.126 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.103 -2.730 8.013 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.152 -3.514 9.610 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.186 -4.487 9.506 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.514 -5.556 10.015 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.453 -6.034 8.668 1.00 0.00 H new ATOM 108 N VAL A 7 -6.688 -7.328 6.137 1.00 0.00 N ATOM 109 CA VAL A 7 -7.159 -8.609 5.639 1.00 0.00 C ATOM 110 C VAL A 7 -8.168 -8.375 4.514 1.00 0.00 C ATOM 111 O VAL A 7 -9.038 -7.512 4.625 1.00 0.00 O ATOM 112 CB VAL A 7 -7.729 -9.440 6.791 1.00 0.00 C ATOM 113 CG1 VAL A 7 -8.362 -10.733 6.273 1.00 0.00 C ATOM 114 CG2 VAL A 7 -6.654 -9.736 7.838 1.00 0.00 C ATOM 0 H VAL A 7 -7.185 -6.980 6.957 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.333 -9.183 5.219 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.512 -8.854 7.272 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.759 -11.305 7.112 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.171 -10.491 5.583 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -7.608 -11.325 5.755 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.086 -10.328 8.645 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.839 -10.293 7.375 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.270 -8.799 8.240 1.00 0.00 H new ATOM 122 N PRO A 8 -8.015 -9.179 3.428 1.00 0.00 N ATOM 123 CA PRO A 8 -8.903 -9.068 2.283 1.00 0.00 C ATOM 124 C PRO A 8 -10.271 -9.682 2.589 1.00 0.00 C ATOM 125 O PRO A 8 -10.758 -10.526 1.838 1.00 0.00 O ATOM 126 CB PRO A 8 -8.175 -9.773 1.150 1.00 0.00 C ATOM 127 CG PRO A 8 -7.126 -10.652 1.812 1.00 0.00 C ATOM 128 CD PRO A 8 -6.997 -10.212 3.261 1.00 0.00 C ATOM 0 HA PRO A 8 -9.119 -8.033 2.016 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.865 -10.370 0.554 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.712 -9.053 0.475 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.416 -11.701 1.756 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.169 -10.558 1.298 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.163 -11.045 3.944 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.000 -9.823 3.469 1.00 0.00 H new ATOM 136 N LEU A 9 -10.852 -9.234 3.692 1.00 0.00 N ATOM 137 CA LEU A 9 -12.154 -9.729 4.105 1.00 0.00 C ATOM 138 C LEU A 9 -13.167 -8.583 4.064 1.00 0.00 C ATOM 139 O LEU A 9 -14.337 -8.795 3.747 1.00 0.00 O ATOM 140 CB LEU A 9 -12.058 -10.415 5.469 1.00 0.00 C ATOM 141 CG LEU A 9 -11.641 -11.887 5.452 1.00 0.00 C ATOM 142 CD1 LEU A 9 -11.255 -12.365 6.853 1.00 0.00 C ATOM 143 CD2 LEU A 9 -12.734 -12.759 4.830 1.00 0.00 C ATOM 0 H LEU A 9 -10.445 -8.534 4.312 1.00 0.00 H new ATOM 0 HA LEU A 9 -12.508 -10.493 3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.345 -9.863 6.082 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -13.028 -10.338 5.961 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.755 -11.983 4.824 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.963 -13.414 6.812 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.420 -11.770 7.223 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.107 -12.252 7.524 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.413 -13.801 4.830 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -13.651 -12.662 5.411 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -12.918 -12.436 3.805 1.00 0.00 H new ATOM 153 N PHE A 10 -12.682 -7.394 4.389 1.00 0.00 N ATOM 154 CA PHE A 10 -13.530 -6.215 4.393 1.00 0.00 C ATOM 155 C PHE A 10 -12.788 -5.003 3.825 1.00 0.00 C ATOM 156 O PHE A 10 -11.566 -5.028 3.688 1.00 0.00 O ATOM 157 CB PHE A 10 -13.900 -5.934 5.850 1.00 0.00 C ATOM 158 CG PHE A 10 -14.270 -7.185 6.650 1.00 0.00 C ATOM 159 CD1 PHE A 10 -13.300 -7.909 7.268 1.00 0.00 C ATOM 160 CD2 PHE A 10 -15.571 -7.571 6.743 1.00 0.00 C ATOM 161 CE1 PHE A 10 -13.644 -9.070 8.010 1.00 0.00 C ATOM 162 CE2 PHE A 10 -15.915 -8.732 7.486 1.00 0.00 C ATOM 163 CZ PHE A 10 -14.945 -9.457 8.103 1.00 0.00 C ATOM 0 H PHE A 10 -11.712 -7.222 4.652 1.00 0.00 H new ATOM 0 HA PHE A 10 -14.411 -6.390 3.776 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -13.061 -5.438 6.338 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -14.739 -5.239 5.874 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -12.267 -7.601 7.195 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -16.342 -6.995 6.252 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -12.873 -9.646 8.500 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -16.948 -9.039 7.561 1.00 0.00 H new ATOM 0 HZ PHE A 10 -15.207 -10.340 8.667 1.00 0.00 H new ATOM 173 N SER A 11 -13.558 -3.972 3.509 1.00 0.00 N ATOM 174 CA SER A 11 -12.988 -2.754 2.959 1.00 0.00 C ATOM 175 C SER A 11 -13.390 -1.554 3.819 1.00 0.00 C ATOM 176 O SER A 11 -14.398 -1.600 4.523 1.00 0.00 O ATOM 177 CB SER A 11 -13.434 -2.542 1.511 1.00 0.00 C ATOM 178 OG SER A 11 -14.837 -2.732 1.351 1.00 0.00 O ATOM 0 H SER A 11 -14.571 -3.955 3.623 1.00 0.00 H new ATOM 0 HA SER A 11 -11.902 -2.851 2.966 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.166 -1.534 1.193 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.898 -3.234 0.862 1.00 0.00 H new ATOM 0 HG SER A 11 -15.082 -2.586 0.413 1.00 0.00 H new ATOM 184 N LYS A 12 -12.581 -0.508 3.734 1.00 0.00 N ATOM 185 CA LYS A 12 -12.840 0.702 4.496 1.00 0.00 C ATOM 186 C LYS A 12 -12.518 1.923 3.631 1.00 0.00 C ATOM 187 O LYS A 12 -11.920 1.792 2.564 1.00 0.00 O ATOM 188 CB LYS A 12 -12.082 0.672 5.824 1.00 0.00 C ATOM 189 CG LYS A 12 -13.016 0.978 6.996 1.00 0.00 C ATOM 190 CD LYS A 12 -12.220 1.293 8.264 1.00 0.00 C ATOM 191 CE LYS A 12 -13.102 1.981 9.308 1.00 0.00 C ATOM 192 NZ LYS A 12 -13.961 0.991 9.995 1.00 0.00 N ATOM 0 H LYS A 12 -11.746 -0.473 3.149 1.00 0.00 H new ATOM 0 HA LYS A 12 -13.896 0.767 4.760 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.626 -0.308 5.964 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.271 1.400 5.801 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.656 1.824 6.744 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.671 0.125 7.176 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.810 0.372 8.679 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.375 1.935 8.017 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.477 2.497 10.037 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -13.722 2.738 8.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -14.553 1.475 10.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -14.570 0.517 9.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -13.364 0.284 10.470 1.00 0.00 H new ATOM 205 N THR A 13 -12.929 3.082 4.123 1.00 0.00 N ATOM 206 CA THR A 13 -12.692 4.325 3.409 1.00 0.00 C ATOM 207 C THR A 13 -11.603 5.142 4.107 1.00 0.00 C ATOM 208 O THR A 13 -11.770 5.554 5.254 1.00 0.00 O ATOM 209 CB THR A 13 -14.025 5.065 3.292 1.00 0.00 C ATOM 210 OG1 THR A 13 -14.753 4.319 2.320 1.00 0.00 O ATOM 211 CG2 THR A 13 -13.873 6.451 2.660 1.00 0.00 C ATOM 0 H THR A 13 -13.425 3.187 5.008 1.00 0.00 H new ATOM 0 HA THR A 13 -12.319 4.137 2.402 1.00 0.00 H new ATOM 0 HB THR A 13 -14.472 5.164 4.281 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.632 4.730 2.184 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.849 6.933 2.601 1.00 0.00 H new ATOM 0 HG22 THR A 13 -13.205 7.058 3.271 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.457 6.350 1.658 1.00 0.00 H new ATOM 218 N CYS A 14 -10.511 5.352 3.386 1.00 0.00 N ATOM 219 CA CYS A 14 -9.395 6.112 3.922 1.00 0.00 C ATOM 220 C CYS A 14 -9.847 7.561 4.111 1.00 0.00 C ATOM 221 O CYS A 14 -10.115 8.264 3.137 1.00 0.00 O ATOM 222 CB CYS A 14 -8.160 6.012 3.024 1.00 0.00 C ATOM 223 SG CYS A 14 -7.935 4.391 2.205 1.00 0.00 S ATOM 0 H CYS A 14 -10.376 5.009 2.435 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.098 5.697 4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.222 6.785 2.258 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.275 6.227 3.623 1.00 0.00 H new ATOM 228 N PRO A 15 -9.920 7.976 5.404 1.00 0.00 N ATOM 229 CA PRO A 15 -10.335 9.329 5.733 1.00 0.00 C ATOM 230 C PRO A 15 -9.219 10.333 5.437 1.00 0.00 C ATOM 231 O PRO A 15 -8.091 9.942 5.139 1.00 0.00 O ATOM 232 CB PRO A 15 -10.713 9.278 7.204 1.00 0.00 C ATOM 233 CG PRO A 15 -10.059 8.023 7.759 1.00 0.00 C ATOM 234 CD PRO A 15 -9.610 7.172 6.582 1.00 0.00 C ATOM 0 HA PRO A 15 -11.178 9.668 5.130 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -10.361 10.166 7.729 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -11.795 9.242 7.328 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.208 8.283 8.389 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -10.761 7.471 8.383 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.545 6.948 6.639 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -10.136 6.218 6.560 1.00 0.00 H new ATOM 242 N ALA A 16 -9.572 11.607 5.530 1.00 0.00 N ATOM 243 CA ALA A 16 -8.614 12.669 5.277 1.00 0.00 C ATOM 244 C ALA A 16 -7.261 12.285 5.880 1.00 0.00 C ATOM 245 O ALA A 16 -7.195 11.454 6.785 1.00 0.00 O ATOM 246 CB ALA A 16 -9.151 13.986 5.840 1.00 0.00 C ATOM 0 H ALA A 16 -10.508 11.927 5.777 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.469 12.808 4.206 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.432 14.783 5.650 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.098 14.229 5.357 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.306 13.886 6.914 1.00 0.00 H new ATOM 251 N GLY A 17 -6.217 12.909 5.355 1.00 0.00 N ATOM 252 CA GLY A 17 -4.870 12.643 5.831 1.00 0.00 C ATOM 253 C GLY A 17 -4.224 11.503 5.040 1.00 0.00 C ATOM 254 O GLY A 17 -3.038 11.559 4.720 1.00 0.00 O ATOM 0 H GLY A 17 -6.276 13.598 4.605 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.263 13.544 5.739 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.899 12.385 6.890 1.00 0.00 H new ATOM 258 N LYS A 18 -5.034 10.495 4.748 1.00 0.00 N ATOM 259 CA LYS A 18 -4.556 9.344 4.001 1.00 0.00 C ATOM 260 C LYS A 18 -5.399 9.178 2.735 1.00 0.00 C ATOM 261 O LYS A 18 -6.485 8.602 2.778 1.00 0.00 O ATOM 262 CB LYS A 18 -4.532 8.100 4.891 1.00 0.00 C ATOM 263 CG LYS A 18 -5.755 8.060 5.810 1.00 0.00 C ATOM 264 CD LYS A 18 -5.623 6.946 6.851 1.00 0.00 C ATOM 265 CE LYS A 18 -5.871 7.482 8.262 1.00 0.00 C ATOM 266 NZ LYS A 18 -5.453 6.488 9.275 1.00 0.00 N ATOM 0 H LYS A 18 -6.017 10.452 5.015 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.526 9.498 3.681 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.510 7.204 4.270 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.622 8.095 5.491 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.868 9.021 6.313 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.655 7.903 5.216 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.335 6.151 6.630 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.627 6.507 6.795 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.320 8.411 8.407 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.928 7.716 8.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.628 6.868 10.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.997 5.611 9.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.439 6.285 9.164 1.00 0.00 H new ATOM 279 N ASN A 19 -4.867 9.694 1.636 1.00 0.00 N ATOM 280 CA ASN A 19 -5.556 9.610 0.360 1.00 0.00 C ATOM 281 C ASN A 19 -4.782 8.676 -0.572 1.00 0.00 C ATOM 282 O ASN A 19 -5.047 8.632 -1.772 1.00 0.00 O ATOM 283 CB ASN A 19 -5.642 10.982 -0.311 1.00 0.00 C ATOM 284 CG ASN A 19 -6.916 11.719 0.109 1.00 0.00 C ATOM 285 OD1 ASN A 19 -7.116 12.058 1.263 1.00 0.00 O ATOM 286 ND2 ASN A 19 -7.763 11.946 -0.891 1.00 0.00 N ATOM 0 H ASN A 19 -3.966 10.172 1.604 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.563 9.235 0.545 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.769 11.577 -0.044 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.627 10.863 -1.394 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.643 12.431 -0.714 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.533 11.635 -1.835 1.00 0.00 H new ATOM 293 N LEU A 20 -3.841 7.951 0.016 1.00 0.00 N ATOM 294 CA LEU A 20 -3.028 7.020 -0.747 1.00 0.00 C ATOM 295 C LEU A 20 -3.144 5.624 -0.132 1.00 0.00 C ATOM 296 O LEU A 20 -2.988 5.460 1.077 1.00 0.00 O ATOM 297 CB LEU A 20 -1.588 7.528 -0.851 1.00 0.00 C ATOM 298 CG LEU A 20 -1.378 8.781 -1.703 1.00 0.00 C ATOM 299 CD1 LEU A 20 -0.369 9.727 -1.048 1.00 0.00 C ATOM 300 CD2 LEU A 20 -0.975 8.412 -3.132 1.00 0.00 C ATOM 0 H LEU A 20 -3.624 7.990 1.012 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.392 6.948 -1.772 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.222 7.732 0.155 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.970 6.728 -1.259 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.326 9.315 -1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.238 10.610 -1.674 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.737 10.029 -0.067 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.588 9.217 -0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.832 9.321 -3.716 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.045 7.843 -3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.760 7.808 -3.587 1.00 0.00 H new ATOM 310 N CYS A 21 -3.419 4.655 -0.992 1.00 0.00 N ATOM 311 CA CYS A 21 -3.559 3.278 -0.548 1.00 0.00 C ATOM 312 C CYS A 21 -2.231 2.558 -0.790 1.00 0.00 C ATOM 313 O CYS A 21 -1.765 2.472 -1.925 1.00 0.00 O ATOM 314 CB CYS A 21 -4.725 2.574 -1.246 1.00 0.00 C ATOM 315 SG CYS A 21 -6.368 3.316 -0.931 1.00 0.00 S ATOM 0 H CYS A 21 -3.549 4.796 -1.994 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.793 3.259 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.541 2.575 -2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.745 1.532 -0.927 1.00 0.00 H new ATOM 320 N TYR A 22 -1.659 2.060 0.296 1.00 0.00 N ATOM 321 CA TYR A 22 -0.393 1.350 0.217 1.00 0.00 C ATOM 322 C TYR A 22 -0.557 -0.112 0.636 1.00 0.00 C ATOM 323 O TYR A 22 -1.506 -0.458 1.338 1.00 0.00 O ATOM 324 CB TYR A 22 0.545 2.048 1.203 1.00 0.00 C ATOM 325 CG TYR A 22 0.372 1.595 2.654 1.00 0.00 C ATOM 326 CD1 TYR A 22 0.908 0.394 3.070 1.00 0.00 C ATOM 327 CD2 TYR A 22 -0.321 2.388 3.546 1.00 0.00 C ATOM 328 CE1 TYR A 22 0.745 -0.033 4.436 1.00 0.00 C ATOM 329 CE2 TYR A 22 -0.484 1.962 4.912 1.00 0.00 C ATOM 330 CZ TYR A 22 0.057 0.772 5.289 1.00 0.00 C ATOM 331 OH TYR A 22 -0.097 0.369 6.579 1.00 0.00 O ATOM 0 H TYR A 22 -2.049 2.134 1.236 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.010 1.361 -0.804 1.00 0.00 H new ATOM 0 HB2 TYR A 22 1.576 1.868 0.897 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.379 3.124 1.147 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.450 -0.226 2.371 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.741 3.328 3.220 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.160 -0.971 4.775 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.023 2.573 5.621 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.608 1.043 7.074 1.00 0.00 H new ATOM 341 N LYS A 23 0.382 -0.932 0.187 1.00 0.00 N ATOM 342 CA LYS A 23 0.354 -2.349 0.507 1.00 0.00 C ATOM 343 C LYS A 23 1.783 -2.847 0.728 1.00 0.00 C ATOM 344 O LYS A 23 2.668 -2.586 -0.086 1.00 0.00 O ATOM 345 CB LYS A 23 -0.408 -3.126 -0.569 1.00 0.00 C ATOM 346 CG LYS A 23 0.258 -2.966 -1.936 1.00 0.00 C ATOM 347 CD LYS A 23 0.283 -4.295 -2.693 1.00 0.00 C ATOM 348 CE LYS A 23 -0.058 -4.091 -4.171 1.00 0.00 C ATOM 349 NZ LYS A 23 1.048 -4.571 -5.029 1.00 0.00 N ATOM 0 H LYS A 23 1.167 -0.642 -0.396 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.190 -2.518 1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.447 -4.182 -0.301 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.437 -2.771 -0.618 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.280 -2.220 -2.521 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.276 -2.597 -1.808 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.269 -4.750 -2.603 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.430 -4.987 -2.244 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.975 -4.627 -4.416 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.244 -3.035 -4.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.800 -4.425 -6.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.915 -4.042 -4.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.207 -5.584 -4.856 1.00 0.00 H new ATOM 362 N MET A 24 1.966 -3.554 1.834 1.00 0.00 N ATOM 363 CA MET A 24 3.273 -4.091 2.172 1.00 0.00 C ATOM 364 C MET A 24 3.305 -5.610 1.995 1.00 0.00 C ATOM 365 O MET A 24 2.496 -6.324 2.586 1.00 0.00 O ATOM 366 CB MET A 24 3.610 -3.738 3.622 1.00 0.00 C ATOM 367 CG MET A 24 3.795 -2.229 3.791 1.00 0.00 C ATOM 368 SD MET A 24 4.589 -1.882 5.351 1.00 0.00 S ATOM 369 CE MET A 24 4.681 -0.101 5.264 1.00 0.00 C ATOM 0 H MET A 24 1.230 -3.767 2.508 1.00 0.00 H new ATOM 0 HA MET A 24 4.010 -3.651 1.501 1.00 0.00 H new ATOM 0 HB2 MET A 24 2.813 -4.086 4.279 1.00 0.00 H new ATOM 0 HB3 MET A 24 4.521 -4.256 3.924 1.00 0.00 H new ATOM 0 HG2 MET A 24 4.396 -1.834 2.972 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.828 -1.729 3.747 1.00 0.00 H new ATOM 0 HE1 MET A 24 5.155 0.283 6.167 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.269 0.191 4.394 1.00 0.00 H new ATOM 0 HE3 MET A 24 3.676 0.311 5.178 1.00 0.00 H new ATOM 378 N PHE A 25 4.247 -6.059 1.179 1.00 0.00 N ATOM 379 CA PHE A 25 4.395 -7.480 0.917 1.00 0.00 C ATOM 380 C PHE A 25 5.869 -7.857 0.752 1.00 0.00 C ATOM 381 O PHE A 25 6.678 -7.038 0.319 1.00 0.00 O ATOM 382 CB PHE A 25 3.657 -7.773 -0.391 1.00 0.00 C ATOM 383 CG PHE A 25 4.255 -7.074 -1.613 1.00 0.00 C ATOM 384 CD1 PHE A 25 3.956 -5.772 -1.866 1.00 0.00 C ATOM 385 CD2 PHE A 25 5.086 -7.755 -2.447 1.00 0.00 C ATOM 386 CE1 PHE A 25 4.511 -5.123 -3.000 1.00 0.00 C ATOM 387 CE2 PHE A 25 5.641 -7.107 -3.581 1.00 0.00 C ATOM 388 CZ PHE A 25 5.342 -5.804 -3.834 1.00 0.00 C ATOM 0 H PHE A 25 4.916 -5.463 0.690 1.00 0.00 H new ATOM 0 HA PHE A 25 3.991 -8.056 1.750 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.659 -8.849 -0.564 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.616 -7.469 -0.285 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.296 -5.231 -1.204 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.324 -8.789 -2.246 1.00 0.00 H new ATOM 0 HE1 PHE A 25 4.273 -4.089 -3.200 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.301 -7.648 -4.243 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.764 -5.311 -4.697 1.00 0.00 H new ATOM 398 N MET A 26 6.173 -9.097 1.106 1.00 0.00 N ATOM 399 CA MET A 26 7.535 -9.592 1.003 1.00 0.00 C ATOM 400 C MET A 26 7.839 -10.069 -0.419 1.00 0.00 C ATOM 401 O MET A 26 6.955 -10.575 -1.110 1.00 0.00 O ATOM 402 CB MET A 26 7.733 -10.750 1.983 1.00 0.00 C ATOM 403 CG MET A 26 7.751 -10.248 3.428 1.00 0.00 C ATOM 404 SD MET A 26 7.859 -11.630 4.553 1.00 0.00 S ATOM 405 CE MET A 26 7.223 -10.871 6.038 1.00 0.00 C ATOM 0 H MET A 26 5.499 -9.774 1.465 1.00 0.00 H new ATOM 0 HA MET A 26 8.217 -8.777 1.247 1.00 0.00 H new ATOM 0 HB2 MET A 26 6.932 -11.479 1.857 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.669 -11.263 1.761 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.598 -9.579 3.579 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.849 -9.671 3.633 1.00 0.00 H new ATOM 0 HE1 MET A 26 7.221 -11.601 6.848 1.00 0.00 H new ATOM 0 HE2 MET A 26 7.854 -10.026 6.313 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.205 -10.522 5.861 1.00 0.00 H new ATOM 414 N VAL A 27 9.091 -9.891 -0.814 1.00 0.00 N ATOM 415 CA VAL A 27 9.522 -10.297 -2.141 1.00 0.00 C ATOM 416 C VAL A 27 9.277 -11.797 -2.315 1.00 0.00 C ATOM 417 O VAL A 27 9.303 -12.308 -3.434 1.00 0.00 O ATOM 418 CB VAL A 27 10.983 -9.900 -2.360 1.00 0.00 C ATOM 419 CG1 VAL A 27 11.919 -10.758 -1.506 1.00 0.00 C ATOM 420 CG2 VAL A 27 11.359 -9.988 -3.841 1.00 0.00 C ATOM 0 H VAL A 27 9.821 -9.471 -0.238 1.00 0.00 H new ATOM 0 HA VAL A 27 8.941 -9.782 -2.906 1.00 0.00 H new ATOM 0 HB VAL A 27 11.098 -8.863 -2.045 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.951 -10.455 -1.681 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.675 -10.624 -0.452 1.00 0.00 H new ATOM 0 HG13 VAL A 27 11.798 -11.807 -1.776 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.403 -9.701 -3.969 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.218 -11.010 -4.192 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.724 -9.316 -4.418 1.00 0.00 H new ATOM 428 N ALA A 28 9.045 -12.461 -1.192 1.00 0.00 N ATOM 429 CA ALA A 28 8.796 -13.892 -1.207 1.00 0.00 C ATOM 430 C ALA A 28 7.977 -14.250 -2.449 1.00 0.00 C ATOM 431 O ALA A 28 8.272 -15.232 -3.130 1.00 0.00 O ATOM 432 CB ALA A 28 8.097 -14.302 0.090 1.00 0.00 C ATOM 0 H ALA A 28 9.024 -12.034 -0.266 1.00 0.00 H new ATOM 0 HA ALA A 28 9.734 -14.444 -1.260 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.910 -15.376 0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.732 -14.053 0.940 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.150 -13.770 0.177 1.00 0.00 H new ATOM 437 N ALA A 29 6.965 -13.435 -2.707 1.00 0.00 N ATOM 438 CA ALA A 29 6.102 -13.653 -3.855 1.00 0.00 C ATOM 439 C ALA A 29 5.604 -12.304 -4.377 1.00 0.00 C ATOM 440 O ALA A 29 5.513 -11.337 -3.622 1.00 0.00 O ATOM 441 CB ALA A 29 4.955 -14.586 -3.461 1.00 0.00 C ATOM 0 H ALA A 29 6.723 -12.622 -2.140 1.00 0.00 H new ATOM 0 HA ALA A 29 6.652 -14.136 -4.663 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.307 -14.750 -4.322 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.361 -15.540 -3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.379 -14.133 -2.654 1.00 0.00 H new ATOM 446 N PRO A 30 5.285 -12.281 -5.699 1.00 0.00 N ATOM 447 CA PRO A 30 4.798 -11.067 -6.330 1.00 0.00 C ATOM 448 C PRO A 30 3.345 -10.790 -5.940 1.00 0.00 C ATOM 449 O PRO A 30 2.869 -9.662 -6.062 1.00 0.00 O ATOM 450 CB PRO A 30 4.978 -11.299 -7.822 1.00 0.00 C ATOM 451 CG PRO A 30 5.123 -12.802 -7.995 1.00 0.00 C ATOM 452 CD PRO A 30 5.379 -13.407 -6.624 1.00 0.00 C ATOM 0 HA PRO A 30 5.343 -10.179 -6.009 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.122 -10.922 -8.382 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.859 -10.776 -8.195 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.220 -13.224 -8.436 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.946 -13.031 -8.673 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.644 -14.177 -6.387 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.361 -13.878 -6.576 1.00 0.00 H new ATOM 460 N HIS A 31 2.680 -11.839 -5.478 1.00 0.00 N ATOM 461 CA HIS A 31 1.290 -11.724 -5.069 1.00 0.00 C ATOM 462 C HIS A 31 1.093 -12.418 -3.720 1.00 0.00 C ATOM 463 O HIS A 31 0.302 -13.353 -3.609 1.00 0.00 O ATOM 464 CB HIS A 31 0.358 -12.263 -6.155 1.00 0.00 C ATOM 465 CG HIS A 31 -1.085 -11.848 -5.987 1.00 0.00 C ATOM 466 ND1 HIS A 31 -2.141 -12.585 -6.496 1.00 0.00 N ATOM 467 CD2 HIS A 31 -1.635 -10.768 -5.362 1.00 0.00 C ATOM 468 CE1 HIS A 31 -3.270 -11.966 -6.185 1.00 0.00 C ATOM 469 NE2 HIS A 31 -2.954 -10.840 -5.483 1.00 0.00 N ATOM 0 H HIS A 31 3.078 -12.773 -5.378 1.00 0.00 H new ATOM 0 HA HIS A 31 1.031 -10.673 -4.939 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.713 -11.921 -7.127 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.414 -13.352 -6.160 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.089 -9.986 -4.854 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.266 -12.295 -6.442 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.622 -10.164 -5.112 1.00 0.00 H new ATOM 477 N VAL A 32 1.826 -11.933 -2.728 1.00 0.00 N ATOM 478 CA VAL A 32 1.742 -12.495 -1.391 1.00 0.00 C ATOM 479 C VAL A 32 1.956 -11.384 -0.361 1.00 0.00 C ATOM 480 O VAL A 32 3.035 -11.270 0.218 1.00 0.00 O ATOM 481 CB VAL A 32 2.738 -13.647 -1.244 1.00 0.00 C ATOM 482 CG1 VAL A 32 2.992 -13.967 0.230 1.00 0.00 C ATOM 483 CG2 VAL A 32 2.257 -14.888 -1.999 1.00 0.00 C ATOM 0 H VAL A 32 2.481 -11.157 -2.824 1.00 0.00 H new ATOM 0 HA VAL A 32 0.752 -12.915 -1.215 1.00 0.00 H new ATOM 0 HB VAL A 32 3.683 -13.331 -1.686 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.703 -14.789 0.306 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.399 -13.087 0.728 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.055 -14.253 0.707 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.983 -15.692 -1.878 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.294 -15.206 -1.600 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.151 -14.651 -3.058 1.00 0.00 H new ATOM 491 N PRO A 33 0.884 -10.573 -0.159 1.00 0.00 N ATOM 492 CA PRO A 33 0.944 -9.475 0.791 1.00 0.00 C ATOM 493 C PRO A 33 0.869 -9.990 2.229 1.00 0.00 C ATOM 494 O PRO A 33 0.333 -11.069 2.479 1.00 0.00 O ATOM 495 CB PRO A 33 -0.221 -8.571 0.422 1.00 0.00 C ATOM 496 CG PRO A 33 -1.162 -9.424 -0.414 1.00 0.00 C ATOM 497 CD PRO A 33 -0.410 -10.679 -0.828 1.00 0.00 C ATOM 0 HA PRO A 33 1.886 -8.928 0.743 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.722 -8.196 1.314 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.122 -7.702 -0.140 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.052 -9.684 0.159 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -1.498 -8.873 -1.292 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.942 -11.579 -0.521 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.293 -10.732 -1.910 1.00 0.00 H new ATOM 505 N VAL A 34 1.413 -9.195 3.138 1.00 0.00 N ATOM 506 CA VAL A 34 1.415 -9.557 4.545 1.00 0.00 C ATOM 507 C VAL A 34 0.449 -8.644 5.303 1.00 0.00 C ATOM 508 O VAL A 34 -0.182 -9.069 6.270 1.00 0.00 O ATOM 509 CB VAL A 34 2.841 -9.508 5.097 1.00 0.00 C ATOM 510 CG1 VAL A 34 3.395 -8.082 5.057 1.00 0.00 C ATOM 511 CG2 VAL A 34 2.901 -10.080 6.515 1.00 0.00 C ATOM 0 H VAL A 34 1.856 -8.301 2.927 1.00 0.00 H new ATOM 0 HA VAL A 34 1.066 -10.581 4.676 1.00 0.00 H new ATOM 0 HB VAL A 34 3.469 -10.130 4.459 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.410 -8.075 5.455 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.406 -7.725 4.027 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.764 -7.429 5.660 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.926 -10.033 6.883 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.253 -9.498 7.170 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.567 -11.117 6.503 1.00 0.00 H new ATOM 519 N LYS A 35 0.364 -7.407 4.836 1.00 0.00 N ATOM 520 CA LYS A 35 -0.515 -6.431 5.458 1.00 0.00 C ATOM 521 C LYS A 35 -0.797 -5.301 4.466 1.00 0.00 C ATOM 522 O LYS A 35 -0.221 -5.265 3.380 1.00 0.00 O ATOM 523 CB LYS A 35 0.073 -5.951 6.786 1.00 0.00 C ATOM 524 CG LYS A 35 1.339 -5.122 6.558 1.00 0.00 C ATOM 525 CD LYS A 35 2.141 -4.977 7.853 1.00 0.00 C ATOM 526 CE LYS A 35 3.422 -4.174 7.618 1.00 0.00 C ATOM 527 NZ LYS A 35 3.414 -2.937 8.431 1.00 0.00 N ATOM 0 H LYS A 35 0.889 -7.058 4.034 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.474 -6.885 5.706 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.666 -5.354 7.320 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.305 -6.809 7.417 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.956 -5.597 5.795 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.069 -4.136 6.181 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.531 -4.482 8.609 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.392 -5.964 8.242 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.291 -4.780 7.876 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.511 -3.921 6.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.010 -2.218 7.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.440 -2.580 8.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.786 -3.143 9.380 1.00 0.00 H new ATOM 540 N ARG A 36 -1.686 -4.381 4.845 1.00 0.00 N ATOM 541 CA ARG A 36 -2.041 -3.263 3.995 1.00 0.00 C ATOM 542 C ARG A 36 -2.702 -2.173 4.826 1.00 0.00 C ATOM 543 O ARG A 36 -3.031 -2.390 5.991 1.00 0.00 O ATOM 544 CB ARG A 36 -2.977 -3.742 2.889 1.00 0.00 C ATOM 545 CG ARG A 36 -2.246 -4.749 2.005 1.00 0.00 C ATOM 546 CD ARG A 36 -3.063 -5.003 0.741 1.00 0.00 C ATOM 547 NE ARG A 36 -4.235 -5.828 1.031 1.00 0.00 N ATOM 548 CZ ARG A 36 -4.928 -6.466 0.078 1.00 0.00 C ATOM 549 NH1 ARG A 36 -4.553 -6.363 -1.205 1.00 0.00 N ATOM 550 NH2 ARG A 36 -5.995 -7.207 0.406 1.00 0.00 N ATOM 0 H ARG A 36 -2.171 -4.396 5.742 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.142 -2.849 3.538 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.866 -4.201 3.323 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.315 -2.895 2.292 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.259 -4.369 1.743 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.095 -5.683 2.547 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.380 -4.053 0.312 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.441 -5.498 -0.005 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.538 -5.922 2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.741 -5.799 -1.455 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.080 -6.848 -1.931 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.281 -7.286 1.382 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.522 -7.692 -0.320 1.00 0.00 H new ATOM 564 N GLY A 37 -2.881 -1.019 4.198 1.00 0.00 N ATOM 565 CA GLY A 37 -3.502 0.110 4.870 1.00 0.00 C ATOM 566 C GLY A 37 -3.416 1.374 4.013 1.00 0.00 C ATOM 567 O GLY A 37 -2.973 1.321 2.866 1.00 0.00 O ATOM 0 H GLY A 37 -2.607 -0.842 3.232 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.546 -0.119 5.083 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.012 0.282 5.828 1.00 0.00 H new ATOM 571 N CYS A 38 -3.846 2.480 4.601 1.00 0.00 N ATOM 572 CA CYS A 38 -3.823 3.755 3.905 1.00 0.00 C ATOM 573 C CYS A 38 -2.913 4.710 4.680 1.00 0.00 C ATOM 574 O CYS A 38 -2.760 4.579 5.894 1.00 0.00 O ATOM 575 CB CYS A 38 -5.231 4.328 3.726 1.00 0.00 C ATOM 576 SG CYS A 38 -6.070 3.833 2.177 1.00 0.00 S ATOM 0 H CYS A 38 -4.213 2.520 5.552 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.428 3.615 2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.845 4.016 4.571 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.172 5.416 3.759 1.00 0.00 H new ATOM 581 N ILE A 39 -2.333 5.649 3.948 1.00 0.00 N ATOM 582 CA ILE A 39 -1.442 6.625 4.552 1.00 0.00 C ATOM 583 C ILE A 39 -1.334 7.846 3.636 1.00 0.00 C ATOM 584 O ILE A 39 -2.000 7.913 2.604 1.00 0.00 O ATOM 585 CB ILE A 39 -0.093 5.985 4.885 1.00 0.00 C ATOM 586 CG1 ILE A 39 0.502 6.590 6.158 1.00 0.00 C ATOM 587 CG2 ILE A 39 0.869 6.085 3.700 1.00 0.00 C ATOM 588 CD1 ILE A 39 1.342 5.560 6.915 1.00 0.00 C ATOM 0 H ILE A 39 -2.463 5.755 2.942 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.847 6.973 5.502 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.257 4.925 5.078 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.120 7.450 5.901 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -0.300 6.954 6.801 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.820 5.623 3.964 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.441 5.570 2.840 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.032 7.134 3.451 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.753 6.017 7.815 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.715 4.712 7.192 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.157 5.216 6.278 1.00 0.00 H new ATOM 598 N ASP A 40 -0.493 8.808 4.019 1.00 0.00 N ATOM 599 CA ASP A 40 -0.303 10.014 3.238 1.00 0.00 C ATOM 600 C ASP A 40 1.033 9.953 2.513 1.00 0.00 C ATOM 601 O ASP A 40 1.108 10.242 1.321 1.00 0.00 O ATOM 602 CB ASP A 40 -0.364 11.230 4.159 1.00 0.00 C ATOM 603 CG ASP A 40 -0.872 12.454 3.410 1.00 0.00 C ATOM 604 OD1 ASP A 40 -0.284 13.536 3.626 1.00 0.00 O ATOM 605 OD2 ASP A 40 -1.839 12.285 2.636 1.00 0.00 O ATOM 0 H ASP A 40 0.066 8.767 4.871 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.094 10.099 2.493 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -1.019 11.018 5.004 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.627 11.433 4.566 1.00 0.00 H new ATOM 611 N VAL A 41 2.060 9.575 3.261 1.00 0.00 N ATOM 612 CA VAL A 41 3.396 9.472 2.698 1.00 0.00 C ATOM 613 C VAL A 41 3.747 7.997 2.494 1.00 0.00 C ATOM 614 O VAL A 41 3.537 7.176 3.386 1.00 0.00 O ATOM 615 CB VAL A 41 4.398 10.207 3.592 1.00 0.00 C ATOM 616 CG1 VAL A 41 4.378 9.645 5.015 1.00 0.00 C ATOM 617 CG2 VAL A 41 5.807 10.149 2.999 1.00 0.00 C ATOM 0 H VAL A 41 1.994 9.337 4.251 1.00 0.00 H new ATOM 0 HA VAL A 41 3.437 9.954 1.721 1.00 0.00 H new ATOM 0 HB VAL A 41 4.098 11.254 3.641 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.099 10.185 5.629 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.380 9.762 5.438 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.641 8.587 4.992 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.499 10.679 3.654 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.120 9.109 2.905 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.807 10.618 2.015 1.00 0.00 H new ATOM 625 N CYS A 42 4.277 7.705 1.315 1.00 0.00 N ATOM 626 CA CYS A 42 4.659 6.344 0.983 1.00 0.00 C ATOM 627 C CYS A 42 6.116 6.138 1.402 1.00 0.00 C ATOM 628 O CYS A 42 6.967 6.984 1.136 1.00 0.00 O ATOM 629 CB CYS A 42 4.444 6.042 -0.502 1.00 0.00 C ATOM 630 SG CYS A 42 4.346 4.263 -0.917 1.00 0.00 S ATOM 0 H CYS A 42 4.451 8.388 0.578 1.00 0.00 H new ATOM 0 HA CYS A 42 4.024 5.643 1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.524 6.528 -0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.259 6.489 -1.071 1.00 0.00 H new ATOM 635 N PRO A 43 6.364 4.978 2.067 1.00 0.00 N ATOM 636 CA PRO A 43 7.703 4.650 2.525 1.00 0.00 C ATOM 637 C PRO A 43 8.590 4.210 1.358 1.00 0.00 C ATOM 638 O PRO A 43 8.088 3.846 0.296 1.00 0.00 O ATOM 639 CB PRO A 43 7.507 3.559 3.566 1.00 0.00 C ATOM 640 CG PRO A 43 6.119 2.992 3.318 1.00 0.00 C ATOM 641 CD PRO A 43 5.380 3.952 2.399 1.00 0.00 C ATOM 0 HA PRO A 43 8.221 5.506 2.957 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.268 2.785 3.469 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.590 3.963 4.575 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.186 2.004 2.863 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.581 2.874 4.259 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.019 3.445 1.504 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.510 4.383 2.894 1.00 0.00 H new ATOM 649 N LYS A 44 9.892 4.259 1.596 1.00 0.00 N ATOM 650 CA LYS A 44 10.854 3.870 0.578 1.00 0.00 C ATOM 651 C LYS A 44 10.845 2.348 0.429 1.00 0.00 C ATOM 652 O LYS A 44 10.693 1.625 1.412 1.00 0.00 O ATOM 653 CB LYS A 44 12.234 4.449 0.895 1.00 0.00 C ATOM 654 CG LYS A 44 13.236 4.114 -0.211 1.00 0.00 C ATOM 655 CD LYS A 44 13.362 5.271 -1.206 1.00 0.00 C ATOM 656 CE LYS A 44 14.407 4.959 -2.279 1.00 0.00 C ATOM 657 NZ LYS A 44 14.201 5.817 -3.467 1.00 0.00 N ATOM 0 H LYS A 44 10.304 4.562 2.479 1.00 0.00 H new ATOM 0 HA LYS A 44 10.574 4.287 -0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.161 5.531 1.009 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.590 4.051 1.846 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.210 3.900 0.229 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.917 3.213 -0.734 1.00 0.00 H new ATOM 0 HD2 LYS A 44 12.397 5.458 -1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.640 6.182 -0.676 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.408 5.118 -1.877 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.341 3.909 -2.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.918 5.593 -4.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.253 5.646 -3.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.287 6.816 -3.192 1.00 0.00 H new ATOM 670 N SER A 45 11.009 1.905 -0.810 1.00 0.00 N ATOM 671 CA SER A 45 11.022 0.482 -1.100 1.00 0.00 C ATOM 672 C SER A 45 12.406 -0.100 -0.805 1.00 0.00 C ATOM 673 O SER A 45 13.422 0.513 -1.128 1.00 0.00 O ATOM 674 CB SER A 45 10.632 0.213 -2.555 1.00 0.00 C ATOM 675 OG SER A 45 9.220 0.106 -2.718 1.00 0.00 O ATOM 0 H SER A 45 11.134 2.507 -1.624 1.00 0.00 H new ATOM 0 HA SER A 45 10.287 -0.004 -0.459 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.010 1.017 -3.186 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.107 -0.708 -2.893 1.00 0.00 H new ATOM 0 HG SER A 45 9.011 -0.064 -3.660 1.00 0.00 H new ATOM 681 N SER A 46 12.401 -1.277 -0.196 1.00 0.00 N ATOM 682 CA SER A 46 13.643 -1.948 0.145 1.00 0.00 C ATOM 683 C SER A 46 13.778 -3.242 -0.660 1.00 0.00 C ATOM 684 O SER A 46 12.844 -3.647 -1.351 1.00 0.00 O ATOM 685 CB SER A 46 13.714 -2.247 1.644 1.00 0.00 C ATOM 686 OG SER A 46 12.745 -3.213 2.042 1.00 0.00 O ATOM 0 H SER A 46 11.556 -1.783 0.070 1.00 0.00 H new ATOM 0 HA SER A 46 14.470 -1.283 -0.106 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.711 -2.609 1.895 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.559 -1.326 2.205 1.00 0.00 H new ATOM 0 HG SER A 46 11.957 -3.144 1.463 1.00 0.00 H new ATOM 692 N LEU A 47 14.947 -3.853 -0.546 1.00 0.00 N ATOM 693 CA LEU A 47 15.216 -5.093 -1.255 1.00 0.00 C ATOM 694 C LEU A 47 14.414 -6.227 -0.614 1.00 0.00 C ATOM 695 O LEU A 47 13.690 -6.946 -1.301 1.00 0.00 O ATOM 696 CB LEU A 47 16.721 -5.361 -1.314 1.00 0.00 C ATOM 697 CG LEU A 47 17.485 -4.653 -2.435 1.00 0.00 C ATOM 698 CD1 LEU A 47 18.996 -4.798 -2.245 1.00 0.00 C ATOM 699 CD2 LEU A 47 17.030 -5.151 -3.808 1.00 0.00 C ATOM 0 H LEU A 47 15.720 -3.513 0.027 1.00 0.00 H new ATOM 0 HA LEU A 47 14.888 -5.017 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.160 -5.067 -0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 47 16.875 -6.435 -1.418 1.00 0.00 H new ATOM 0 HG LEU A 47 17.255 -3.589 -2.386 1.00 0.00 H new ATOM 0 HD11 LEU A 47 19.515 -4.286 -3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.287 -4.357 -1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 47 19.264 -5.855 -2.253 1.00 0.00 H new ATOM 0 HD21 LEU A 47 17.589 -4.632 -4.587 1.00 0.00 H new ATOM 0 HD22 LEU A 47 17.211 -6.223 -3.885 1.00 0.00 H new ATOM 0 HD23 LEU A 47 15.965 -4.953 -3.932 1.00 0.00 H new ATOM 709 N LEU A 48 14.570 -6.352 0.696 1.00 0.00 N ATOM 710 CA LEU A 48 13.869 -7.386 1.438 1.00 0.00 C ATOM 711 C LEU A 48 12.369 -7.279 1.161 1.00 0.00 C ATOM 712 O LEU A 48 11.782 -8.169 0.547 1.00 0.00 O ATOM 713 CB LEU A 48 14.227 -7.316 2.924 1.00 0.00 C ATOM 714 CG LEU A 48 13.361 -8.158 3.863 1.00 0.00 C ATOM 715 CD1 LEU A 48 13.895 -9.588 3.965 1.00 0.00 C ATOM 716 CD2 LEU A 48 13.235 -7.493 5.235 1.00 0.00 C ATOM 0 H LEU A 48 15.172 -5.754 1.263 1.00 0.00 H new ATOM 0 HA LEU A 48 14.185 -8.374 1.104 1.00 0.00 H new ATOM 0 HB2 LEU A 48 15.265 -7.627 3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.168 -6.275 3.243 1.00 0.00 H new ATOM 0 HG LEU A 48 12.358 -8.219 3.442 1.00 0.00 H new ATOM 0 HD11 LEU A 48 13.262 -10.166 4.638 1.00 0.00 H new ATOM 0 HD12 LEU A 48 13.890 -10.049 2.977 1.00 0.00 H new ATOM 0 HD13 LEU A 48 14.914 -9.569 4.352 1.00 0.00 H new ATOM 0 HD21 LEU A 48 12.615 -8.112 5.884 1.00 0.00 H new ATOM 0 HD22 LEU A 48 14.225 -7.382 5.678 1.00 0.00 H new ATOM 0 HD23 LEU A 48 12.776 -6.511 5.123 1.00 0.00 H new ATOM 726 N VAL A 49 11.791 -6.181 1.626 1.00 0.00 N ATOM 727 CA VAL A 49 10.369 -5.946 1.436 1.00 0.00 C ATOM 728 C VAL A 49 10.175 -4.775 0.471 1.00 0.00 C ATOM 729 O VAL A 49 11.059 -3.931 0.327 1.00 0.00 O ATOM 730 CB VAL A 49 9.690 -5.724 2.789 1.00 0.00 C ATOM 731 CG1 VAL A 49 8.204 -5.406 2.611 1.00 0.00 C ATOM 732 CG2 VAL A 49 9.887 -6.932 3.706 1.00 0.00 C ATOM 0 H VAL A 49 12.281 -5.444 2.134 1.00 0.00 H new ATOM 0 HA VAL A 49 9.894 -6.819 0.988 1.00 0.00 H new ATOM 0 HB VAL A 49 10.162 -4.864 3.264 1.00 0.00 H new ATOM 0 HG11 VAL A 49 7.745 -5.253 3.588 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.095 -4.501 2.013 1.00 0.00 H new ATOM 0 HG13 VAL A 49 7.712 -6.237 2.106 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.395 -6.748 4.661 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.455 -7.817 3.239 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.952 -7.093 3.872 1.00 0.00 H new ATOM 740 N LYS A 50 9.014 -4.761 -0.166 1.00 0.00 N ATOM 741 CA LYS A 50 8.692 -3.708 -1.114 1.00 0.00 C ATOM 742 C LYS A 50 7.314 -3.132 -0.783 1.00 0.00 C ATOM 743 O LYS A 50 6.501 -3.792 -0.137 1.00 0.00 O ATOM 744 CB LYS A 50 8.815 -4.223 -2.549 1.00 0.00 C ATOM 745 CG LYS A 50 10.174 -3.858 -3.149 1.00 0.00 C ATOM 746 CD LYS A 50 10.775 -5.043 -3.907 1.00 0.00 C ATOM 747 CE LYS A 50 10.376 -5.008 -5.384 1.00 0.00 C ATOM 748 NZ LYS A 50 8.954 -5.385 -5.545 1.00 0.00 N ATOM 0 H LYS A 50 8.284 -5.463 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 50 9.407 -2.890 -1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 50 8.686 -5.305 -2.563 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.018 -3.800 -3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.061 -3.009 -3.824 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.854 -3.547 -2.356 1.00 0.00 H new ATOM 0 HD2 LYS A 50 11.861 -5.022 -3.819 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.437 -5.976 -3.457 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.542 -4.009 -5.788 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.006 -5.691 -5.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.747 -5.538 -6.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.765 -6.260 -5.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.349 -4.622 -5.180 1.00 0.00 H new ATOM 761 N TYR A 51 7.093 -1.908 -1.240 1.00 0.00 N ATOM 762 CA TYR A 51 5.827 -1.237 -1.000 1.00 0.00 C ATOM 763 C TYR A 51 5.314 -0.563 -2.275 1.00 0.00 C ATOM 764 O TYR A 51 6.081 0.073 -2.997 1.00 0.00 O ATOM 765 CB TYR A 51 6.112 -0.163 0.051 1.00 0.00 C ATOM 766 CG TYR A 51 6.976 -0.647 1.217 1.00 0.00 C ATOM 767 CD1 TYR A 51 6.676 -1.835 1.852 1.00 0.00 C ATOM 768 CD2 TYR A 51 8.057 0.104 1.633 1.00 0.00 C ATOM 769 CE1 TYR A 51 7.489 -2.290 2.950 1.00 0.00 C ATOM 770 CE2 TYR A 51 8.871 -0.352 2.730 1.00 0.00 C ATOM 771 CZ TYR A 51 8.547 -1.526 3.335 1.00 0.00 C ATOM 772 OH TYR A 51 9.315 -1.957 4.371 1.00 0.00 O ATOM 0 H TYR A 51 7.770 -1.364 -1.775 1.00 0.00 H new ATOM 0 HA TYR A 51 5.070 -1.950 -0.674 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.609 0.679 -0.431 1.00 0.00 H new ATOM 0 HB3 TYR A 51 5.165 0.207 0.443 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.831 -2.424 1.525 1.00 0.00 H new ATOM 0 HD2 TYR A 51 8.292 1.033 1.136 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.264 -3.217 3.457 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.720 0.226 3.065 1.00 0.00 H new ATOM 0 HH TYR A 51 10.035 -1.312 4.535 1.00 0.00 H new ATOM 782 N VAL A 52 4.021 -0.725 -2.512 1.00 0.00 N ATOM 783 CA VAL A 52 3.396 -0.140 -3.686 1.00 0.00 C ATOM 784 C VAL A 52 2.261 0.786 -3.247 1.00 0.00 C ATOM 785 O VAL A 52 1.406 0.394 -2.454 1.00 0.00 O ATOM 786 CB VAL A 52 2.932 -1.245 -4.637 1.00 0.00 C ATOM 787 CG1 VAL A 52 1.905 -0.712 -5.638 1.00 0.00 C ATOM 788 CG2 VAL A 52 4.121 -1.883 -5.359 1.00 0.00 C ATOM 0 H VAL A 52 3.389 -1.253 -1.911 1.00 0.00 H new ATOM 0 HA VAL A 52 4.114 0.466 -4.239 1.00 0.00 H new ATOM 0 HB VAL A 52 2.448 -2.018 -4.040 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.592 -1.518 -6.302 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.038 -0.328 -5.100 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.352 0.090 -6.226 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.763 -2.665 -6.029 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.646 -1.123 -5.937 1.00 0.00 H new ATOM 0 HG23 VAL A 52 4.802 -2.316 -4.626 1.00 0.00 H new ATOM 796 N CYS A 53 2.288 1.998 -3.781 1.00 0.00 N ATOM 797 CA CYS A 53 1.272 2.984 -3.454 1.00 0.00 C ATOM 798 C CYS A 53 0.530 3.354 -4.740 1.00 0.00 C ATOM 799 O CYS A 53 1.081 3.241 -5.833 1.00 0.00 O ATOM 800 CB CYS A 53 1.875 4.212 -2.769 1.00 0.00 C ATOM 801 SG CYS A 53 2.316 3.971 -1.010 1.00 0.00 S ATOM 0 H CYS A 53 2.998 2.320 -4.439 1.00 0.00 H new ATOM 0 HA CYS A 53 0.567 2.560 -2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.769 4.513 -3.315 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.165 5.036 -2.841 1.00 0.00 H new ATOM 806 N CYS A 54 -0.710 3.788 -4.566 1.00 0.00 N ATOM 807 CA CYS A 54 -1.533 4.175 -5.699 1.00 0.00 C ATOM 808 C CYS A 54 -2.772 4.899 -5.167 1.00 0.00 C ATOM 809 O CYS A 54 -3.307 4.535 -4.121 1.00 0.00 O ATOM 810 CB CYS A 54 -1.904 2.970 -6.566 1.00 0.00 C ATOM 811 SG CYS A 54 -1.949 1.370 -5.678 1.00 0.00 S ATOM 0 H CYS A 54 -1.164 3.880 -3.657 1.00 0.00 H new ATOM 0 HA CYS A 54 -0.971 4.847 -6.348 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.882 3.149 -7.013 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.188 2.895 -7.385 1.00 0.00 H new ATOM 816 N ASN A 55 -3.191 5.911 -5.912 1.00 0.00 N ATOM 817 CA ASN A 55 -4.357 6.689 -5.529 1.00 0.00 C ATOM 818 C ASN A 55 -5.534 6.316 -6.433 1.00 0.00 C ATOM 819 O ASN A 55 -5.965 7.119 -7.259 1.00 0.00 O ATOM 820 CB ASN A 55 -4.095 8.188 -5.688 1.00 0.00 C ATOM 821 CG ASN A 55 -3.525 8.501 -7.073 1.00 0.00 C ATOM 822 OD1 ASN A 55 -3.796 7.825 -8.052 1.00 0.00 O ATOM 823 ND2 ASN A 55 -2.722 9.561 -7.101 1.00 0.00 N ATOM 0 H ASN A 55 -2.744 6.210 -6.779 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.580 6.470 -4.485 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.023 8.741 -5.539 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -3.398 8.522 -4.920 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -2.291 9.852 -7.979 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.537 10.083 -6.245 1.00 0.00 H new ATOM 830 N THR A 56 -6.019 5.098 -6.246 1.00 0.00 N ATOM 831 CA THR A 56 -7.137 4.608 -7.034 1.00 0.00 C ATOM 832 C THR A 56 -8.001 3.658 -6.203 1.00 0.00 C ATOM 833 O THR A 56 -7.532 3.090 -5.217 1.00 0.00 O ATOM 834 CB THR A 56 -6.575 3.965 -8.304 1.00 0.00 C ATOM 835 OG1 THR A 56 -5.648 2.997 -7.821 1.00 0.00 O ATOM 836 CG2 THR A 56 -5.714 4.932 -9.118 1.00 0.00 C ATOM 0 H THR A 56 -5.658 4.435 -5.560 1.00 0.00 H new ATOM 0 HA THR A 56 -7.798 5.422 -7.330 1.00 0.00 H new ATOM 0 HB THR A 56 -7.397 3.603 -8.922 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.600 2.247 -8.450 1.00 0.00 H new ATOM 0 HG21 THR A 56 -5.340 4.426 -10.008 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.314 5.792 -9.415 1.00 0.00 H new ATOM 0 HG23 THR A 56 -4.873 5.269 -8.512 1.00 0.00 H new ATOM 843 N ASP A 57 -9.262 3.489 -6.605 1.00 0.00 N ATOM 844 CA ASP A 57 -10.179 2.616 -5.900 1.00 0.00 C ATOM 845 C ASP A 57 -9.716 1.172 -6.028 1.00 0.00 C ATOM 846 O ASP A 57 -9.480 0.690 -7.134 1.00 0.00 O ATOM 847 CB ASP A 57 -11.583 2.787 -6.473 1.00 0.00 C ATOM 848 CG ASP A 57 -12.404 3.747 -5.624 1.00 0.00 C ATOM 849 OD1 ASP A 57 -12.015 3.942 -4.451 1.00 0.00 O ATOM 850 OD2 ASP A 57 -13.404 4.269 -6.162 1.00 0.00 O ATOM 0 H ASP A 57 -9.665 3.951 -7.420 1.00 0.00 H new ATOM 0 HA ASP A 57 -10.198 2.878 -4.842 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.520 3.162 -7.495 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -12.082 1.819 -6.519 1.00 0.00 H new ATOM 856 N LYS A 58 -9.598 0.517 -4.882 1.00 0.00 N ATOM 857 CA LYS A 58 -9.165 -0.870 -4.855 1.00 0.00 C ATOM 858 C LYS A 58 -7.841 -1.001 -5.610 1.00 0.00 C ATOM 859 O LYS A 58 -7.721 -1.819 -6.521 1.00 0.00 O ATOM 860 CB LYS A 58 -10.269 -1.786 -5.384 1.00 0.00 C ATOM 861 CG LYS A 58 -10.182 -3.175 -4.747 1.00 0.00 C ATOM 862 CD LYS A 58 -10.829 -4.232 -5.645 1.00 0.00 C ATOM 863 CE LYS A 58 -9.772 -5.159 -6.248 1.00 0.00 C ATOM 864 NZ LYS A 58 -9.726 -5.004 -7.720 1.00 0.00 N ATOM 0 H LYS A 58 -9.795 0.921 -3.966 1.00 0.00 H new ATOM 0 HA LYS A 58 -8.980 -1.192 -3.830 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -11.244 -1.346 -5.173 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -10.186 -1.873 -6.467 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.138 -3.433 -4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.677 -3.165 -3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.544 -4.817 -5.067 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.388 -3.744 -6.443 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -8.795 -4.932 -5.822 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.999 -6.194 -5.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -9.004 -5.640 -8.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.654 -5.243 -8.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -9.488 -4.020 -7.958 1.00 0.00 H new ATOM 877 N CYS A 59 -6.881 -0.182 -5.205 1.00 0.00 N ATOM 878 CA CYS A 59 -5.571 -0.197 -5.833 1.00 0.00 C ATOM 879 C CYS A 59 -4.665 -1.135 -5.032 1.00 0.00 C ATOM 880 O CYS A 59 -3.986 -1.986 -5.604 1.00 0.00 O ATOM 881 CB CYS A 59 -4.981 1.210 -5.942 1.00 0.00 C ATOM 882 SG CYS A 59 -3.747 1.628 -4.657 1.00 0.00 S ATOM 0 H CYS A 59 -6.984 0.496 -4.450 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.659 -0.564 -6.856 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.515 1.318 -6.922 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -5.794 1.934 -5.894 1.00 0.00 H new ATOM 887 N ASN A 60 -4.685 -0.948 -3.721 1.00 0.00 N ATOM 888 CA ASN A 60 -3.874 -1.766 -2.836 1.00 0.00 C ATOM 889 C ASN A 60 -4.624 -3.060 -2.514 1.00 0.00 C ATOM 890 O ASN A 60 -5.538 -3.448 -3.240 1.00 0.00 O ATOM 891 CB ASN A 60 -3.594 -1.042 -1.517 1.00 0.00 C ATOM 892 CG ASN A 60 -4.798 -1.129 -0.578 1.00 0.00 C ATOM 893 OD1 ASN A 60 -5.936 -1.270 -0.996 1.00 0.00 O ATOM 894 ND2 ASN A 60 -4.486 -1.038 0.712 1.00 0.00 N ATOM 0 H ASN A 60 -5.250 -0.242 -3.250 1.00 0.00 H new ATOM 0 HA ASN A 60 -2.930 -1.974 -3.341 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -2.720 -1.481 -1.035 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -3.357 0.003 -1.715 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.220 -1.085 1.419 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -3.513 -0.921 0.994 1.00 0.00 H new