USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 494 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 Single : A 1 LEU N :NH3+ -117:sc= 0.138 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.175 K(o=-0.18,f=-0.83) USER MOD Single : A 5 LYS NZ :NH3+ -141:sc= -0.199 (180deg=-0.977) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 13:sc= 1.03 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -9.72! C(o=-9.7!,f=-13!) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.0924 USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= -0.835 (180deg=-0.882) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -155:sc= -0.106 (180deg=-1.37!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -2.06! USER MOD Single : A 31 LYS NZ :NH3+ 164:sc= -0.214 (180deg=-1) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot -101:sc= 0.463 USER MOD Single : A 46 SER OG : rot 180:sc= -0.116 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 120:sc= 0.701 USER MOD Single : A 55 ASN : amide:sc= -3.81 K(o=-3.8,f=-7.8!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN :FLIP amide:sc= -0.335 F(o=-2.2,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 11.659 7.352 0.205 1.00 0.00 N ATOM 2 CA LEU A 1 11.490 6.308 1.255 1.00 0.00 C ATOM 3 C LEU A 1 11.526 4.923 0.608 1.00 0.00 C ATOM 4 O LEU A 1 11.848 4.778 -0.555 1.00 0.00 O ATOM 5 CB LEU A 1 10.148 6.507 1.963 1.00 0.00 C ATOM 6 CG LEU A 1 10.294 7.587 3.035 1.00 0.00 C ATOM 7 CD1 LEU A 1 9.103 8.544 2.964 1.00 0.00 C ATOM 8 CD2 LEU A 1 10.338 6.928 4.416 1.00 0.00 C ATOM 0 H1 LEU A 1 12.535 7.883 0.382 1.00 0.00 H new ATOM 0 H2 LEU A 1 11.711 6.899 -0.730 1.00 0.00 H new ATOM 0 H3 LEU A 1 10.849 8.003 0.229 1.00 0.00 H new ATOM 0 HA LEU A 1 12.298 6.390 1.982 1.00 0.00 H new ATOM 0 HB2 LEU A 1 9.383 6.796 1.242 1.00 0.00 H new ATOM 0 HB3 LEU A 1 9.821 5.571 2.416 1.00 0.00 H new ATOM 0 HG LEU A 1 11.216 8.144 2.867 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.208 9.313 3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.071 9.012 1.980 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.180 7.989 3.132 1.00 0.00 H new ATOM 0 HD21 LEU A 1 10.442 7.696 5.182 1.00 0.00 H new ATOM 0 HD22 LEU A 1 9.416 6.371 4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 1 11.187 6.247 4.467 1.00 0.00 H new ATOM 22 N LYS A 2 11.196 3.903 1.352 1.00 0.00 N ATOM 23 CA LYS A 2 11.211 2.529 0.777 1.00 0.00 C ATOM 24 C LYS A 2 10.265 1.629 1.574 1.00 0.00 C ATOM 25 O LYS A 2 10.293 1.602 2.789 1.00 0.00 O ATOM 26 CB LYS A 2 12.631 1.962 0.846 1.00 0.00 C ATOM 27 CG LYS A 2 13.109 1.956 2.299 1.00 0.00 C ATOM 28 CD LYS A 2 14.589 1.571 2.349 1.00 0.00 C ATOM 29 CE LYS A 2 15.156 1.898 3.732 1.00 0.00 C ATOM 30 NZ LYS A 2 15.195 0.660 4.560 1.00 0.00 N ATOM 0 H LYS A 2 10.917 3.962 2.331 1.00 0.00 H new ATOM 0 HA LYS A 2 10.884 2.569 -0.262 1.00 0.00 H new ATOM 0 HB2 LYS A 2 12.650 0.950 0.442 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.304 2.562 0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 2 12.963 2.940 2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.519 1.250 2.884 1.00 0.00 H new ATOM 0 HD2 LYS A 2 14.706 0.508 2.138 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.142 2.111 1.581 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.158 2.316 3.636 1.00 0.00 H new ATOM 0 HE3 LYS A 2 14.541 2.655 4.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.580 0.883 5.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.232 0.280 4.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.800 -0.048 4.097 1.00 0.00 H new ATOM 44 N CYS A 3 9.432 0.887 0.898 1.00 0.00 N ATOM 45 CA CYS A 3 8.485 -0.020 1.613 1.00 0.00 C ATOM 46 C CYS A 3 8.575 -1.411 0.989 1.00 0.00 C ATOM 47 O CYS A 3 9.300 -1.627 0.042 1.00 0.00 O ATOM 48 CB CYS A 3 7.034 0.486 1.500 1.00 0.00 C ATOM 49 SG CYS A 3 6.955 2.050 0.585 1.00 0.00 S ATOM 0 H CYS A 3 9.365 0.868 -0.120 1.00 0.00 H new ATOM 0 HA CYS A 3 8.758 -0.047 2.668 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.423 -0.264 0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.615 0.623 2.497 1.00 0.00 H new ATOM 54 N ASN A 4 7.841 -2.357 1.505 1.00 0.00 N ATOM 55 CA ASN A 4 7.891 -3.729 0.928 1.00 0.00 C ATOM 56 C ASN A 4 6.694 -3.921 -0.001 1.00 0.00 C ATOM 57 O ASN A 4 5.639 -3.356 0.212 1.00 0.00 O ATOM 58 CB ASN A 4 7.834 -4.760 2.057 1.00 0.00 C ATOM 59 CG ASN A 4 8.188 -6.142 1.503 1.00 0.00 C ATOM 60 OD1 ASN A 4 9.335 -6.417 1.212 1.00 0.00 O ATOM 61 ND2 ASN A 4 7.244 -7.029 1.341 1.00 0.00 N ATOM 0 H ASN A 4 7.211 -2.240 2.298 1.00 0.00 H new ATOM 0 HA ASN A 4 8.817 -3.861 0.368 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.529 -4.485 2.850 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.837 -4.777 2.498 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.470 -7.952 0.970 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.281 -6.799 1.585 1.00 0.00 H new ATOM 68 N LYS A 5 6.842 -4.701 -1.038 1.00 0.00 N ATOM 69 CA LYS A 5 5.700 -4.900 -1.971 1.00 0.00 C ATOM 70 C LYS A 5 5.215 -6.349 -1.910 1.00 0.00 C ATOM 71 O LYS A 5 5.945 -7.245 -1.535 1.00 0.00 O ATOM 72 CB LYS A 5 6.143 -4.571 -3.398 1.00 0.00 C ATOM 73 CG LYS A 5 5.098 -3.669 -4.058 1.00 0.00 C ATOM 74 CD LYS A 5 5.102 -3.902 -5.569 1.00 0.00 C ATOM 75 CE LYS A 5 3.982 -3.083 -6.213 1.00 0.00 C ATOM 76 NZ LYS A 5 2.675 -3.472 -5.612 1.00 0.00 N ATOM 0 H LYS A 5 7.697 -5.204 -1.277 1.00 0.00 H new ATOM 0 HA LYS A 5 4.884 -4.240 -1.678 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.113 -4.073 -3.384 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.264 -5.488 -3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.110 -3.881 -3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.316 -2.623 -3.840 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.066 -3.615 -5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.963 -4.961 -5.785 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.162 -2.019 -6.062 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.965 -3.253 -7.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.945 -3.495 -6.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.759 -4.414 -5.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.408 -2.779 -4.884 1.00 0.00 H new ATOM 90 N LEU A 6 3.986 -6.587 -2.287 1.00 0.00 N ATOM 91 CA LEU A 6 3.457 -7.978 -2.265 1.00 0.00 C ATOM 92 C LEU A 6 4.097 -8.753 -3.411 1.00 0.00 C ATOM 93 O LEU A 6 4.252 -9.957 -3.357 1.00 0.00 O ATOM 94 CB LEU A 6 1.939 -7.953 -2.449 1.00 0.00 C ATOM 95 CG LEU A 6 1.382 -9.367 -2.286 1.00 0.00 C ATOM 96 CD1 LEU A 6 -0.060 -9.289 -1.781 1.00 0.00 C ATOM 97 CD2 LEU A 6 1.410 -10.086 -3.637 1.00 0.00 C ATOM 0 H LEU A 6 3.328 -5.877 -2.609 1.00 0.00 H new ATOM 0 HA LEU A 6 3.690 -8.453 -1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.484 -7.285 -1.717 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.688 -7.563 -3.436 1.00 0.00 H new ATOM 0 HG LEU A 6 1.991 -9.918 -1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.460 -10.296 -1.664 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.082 -8.776 -0.819 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.668 -8.739 -2.499 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.013 -11.094 -3.521 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.801 -9.536 -4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.437 -10.140 -3.999 1.00 0.00 H new ATOM 109 N VAL A 7 4.481 -8.061 -4.448 1.00 0.00 N ATOM 110 CA VAL A 7 5.125 -8.741 -5.599 1.00 0.00 C ATOM 111 C VAL A 7 6.174 -9.719 -5.054 1.00 0.00 C ATOM 112 O VAL A 7 6.704 -9.516 -3.980 1.00 0.00 O ATOM 113 CB VAL A 7 5.764 -7.667 -6.510 1.00 0.00 C ATOM 114 CG1 VAL A 7 7.227 -7.999 -6.840 1.00 0.00 C ATOM 115 CG2 VAL A 7 4.967 -7.576 -7.814 1.00 0.00 C ATOM 0 H VAL A 7 4.375 -7.051 -4.545 1.00 0.00 H new ATOM 0 HA VAL A 7 4.402 -9.303 -6.190 1.00 0.00 H new ATOM 0 HB VAL A 7 5.743 -6.717 -5.977 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.641 -7.221 -7.482 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.805 -8.054 -5.917 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.275 -8.958 -7.355 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.413 -6.820 -8.461 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.984 -8.542 -8.319 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.936 -7.301 -7.592 1.00 0.00 H new ATOM 125 N PRO A 8 6.443 -10.747 -5.813 1.00 0.00 N ATOM 126 CA PRO A 8 7.430 -11.771 -5.433 1.00 0.00 C ATOM 127 C PRO A 8 8.848 -11.230 -5.627 1.00 0.00 C ATOM 128 O PRO A 8 9.540 -11.590 -6.559 1.00 0.00 O ATOM 129 CB PRO A 8 7.139 -12.927 -6.393 1.00 0.00 C ATOM 130 CG PRO A 8 6.406 -12.309 -7.607 1.00 0.00 C ATOM 131 CD PRO A 8 5.794 -10.983 -7.119 1.00 0.00 C ATOM 0 HA PRO A 8 7.362 -12.074 -4.388 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.062 -13.416 -6.704 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.523 -13.686 -5.912 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.098 -12.137 -8.431 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.631 -12.981 -7.976 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.995 -10.170 -7.817 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.711 -11.057 -7.019 1.00 0.00 H new ATOM 139 N LEU A 9 9.284 -10.365 -4.751 1.00 0.00 N ATOM 140 CA LEU A 9 10.651 -9.796 -4.880 1.00 0.00 C ATOM 141 C LEU A 9 11.127 -9.301 -3.508 1.00 0.00 C ATOM 142 O LEU A 9 11.585 -10.077 -2.694 1.00 0.00 O ATOM 143 CB LEU A 9 10.627 -8.636 -5.878 1.00 0.00 C ATOM 144 CG LEU A 9 12.033 -8.053 -6.018 1.00 0.00 C ATOM 145 CD1 LEU A 9 12.879 -8.969 -6.904 1.00 0.00 C ATOM 146 CD2 LEU A 9 11.946 -6.666 -6.658 1.00 0.00 C ATOM 0 H LEU A 9 8.749 -10.029 -3.950 1.00 0.00 H new ATOM 0 HA LEU A 9 11.337 -10.562 -5.241 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.268 -8.983 -6.847 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.935 -7.865 -5.539 1.00 0.00 H new ATOM 0 HG LEU A 9 12.493 -7.973 -5.033 1.00 0.00 H new ATOM 0 HD11 LEU A 9 13.882 -8.554 -7.004 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.940 -9.959 -6.451 1.00 0.00 H new ATOM 0 HD13 LEU A 9 12.419 -9.048 -7.889 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.948 -6.248 -6.759 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.486 -6.748 -7.643 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.342 -6.012 -6.029 1.00 0.00 H new ATOM 158 N PHE A 10 11.026 -8.023 -3.237 1.00 0.00 N ATOM 159 CA PHE A 10 11.483 -7.515 -1.911 1.00 0.00 C ATOM 160 C PHE A 10 10.836 -6.148 -1.610 1.00 0.00 C ATOM 161 O PHE A 10 9.634 -6.047 -1.420 1.00 0.00 O ATOM 162 CB PHE A 10 13.010 -7.382 -1.924 1.00 0.00 C ATOM 163 CG PHE A 10 13.641 -8.755 -1.933 1.00 0.00 C ATOM 164 CD1 PHE A 10 13.425 -9.631 -0.864 1.00 0.00 C ATOM 165 CD2 PHE A 10 14.443 -9.149 -3.011 1.00 0.00 C ATOM 166 CE1 PHE A 10 14.010 -10.903 -0.871 1.00 0.00 C ATOM 167 CE2 PHE A 10 15.029 -10.421 -3.019 1.00 0.00 C ATOM 168 CZ PHE A 10 14.813 -11.298 -1.948 1.00 0.00 C ATOM 0 H PHE A 10 10.651 -7.317 -3.871 1.00 0.00 H new ATOM 0 HA PHE A 10 11.183 -8.217 -1.132 1.00 0.00 H new ATOM 0 HB2 PHE A 10 13.328 -6.819 -2.802 1.00 0.00 H new ATOM 0 HB3 PHE A 10 13.343 -6.824 -1.049 1.00 0.00 H new ATOM 0 HD1 PHE A 10 12.807 -9.326 -0.033 1.00 0.00 H new ATOM 0 HD2 PHE A 10 14.610 -8.472 -3.836 1.00 0.00 H new ATOM 0 HE1 PHE A 10 13.842 -11.579 -0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 10 15.647 -10.726 -3.850 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.266 -12.279 -1.953 1.00 0.00 H new ATOM 178 N TYR A 11 11.617 -5.097 -1.549 1.00 0.00 N ATOM 179 CA TYR A 11 11.044 -3.756 -1.243 1.00 0.00 C ATOM 180 C TYR A 11 11.356 -2.783 -2.383 1.00 0.00 C ATOM 181 O TYR A 11 12.340 -2.921 -3.081 1.00 0.00 O ATOM 182 CB TYR A 11 11.673 -3.232 0.050 1.00 0.00 C ATOM 183 CG TYR A 11 13.163 -3.094 -0.145 1.00 0.00 C ATOM 184 CD1 TYR A 11 13.688 -1.931 -0.720 1.00 0.00 C ATOM 185 CD2 TYR A 11 14.019 -4.130 0.247 1.00 0.00 C ATOM 186 CE1 TYR A 11 15.070 -1.805 -0.906 1.00 0.00 C ATOM 187 CE2 TYR A 11 15.401 -4.004 0.060 1.00 0.00 C ATOM 188 CZ TYR A 11 15.926 -2.841 -0.514 1.00 0.00 C ATOM 189 OH TYR A 11 17.288 -2.718 -0.698 1.00 0.00 O ATOM 0 H TYR A 11 12.626 -5.113 -1.698 1.00 0.00 H new ATOM 0 HA TYR A 11 9.963 -3.840 -1.129 1.00 0.00 H new ATOM 0 HB2 TYR A 11 11.238 -2.269 0.316 1.00 0.00 H new ATOM 0 HB3 TYR A 11 11.463 -3.915 0.873 1.00 0.00 H new ATOM 0 HD1 TYR A 11 13.027 -1.131 -1.020 1.00 0.00 H new ATOM 0 HD2 TYR A 11 13.614 -5.026 0.693 1.00 0.00 H new ATOM 0 HE1 TYR A 11 15.476 -0.909 -1.352 1.00 0.00 H new ATOM 0 HE2 TYR A 11 16.062 -4.804 0.359 1.00 0.00 H new ATOM 0 HH TYR A 11 17.737 -3.526 -0.371 1.00 0.00 H new ATOM 199 N LYS A 12 10.526 -1.791 -2.566 1.00 0.00 N ATOM 200 CA LYS A 12 10.771 -0.797 -3.648 1.00 0.00 C ATOM 201 C LYS A 12 11.002 0.580 -3.019 1.00 0.00 C ATOM 202 O LYS A 12 10.660 0.815 -1.876 1.00 0.00 O ATOM 203 CB LYS A 12 9.554 -0.740 -4.573 1.00 0.00 C ATOM 204 CG LYS A 12 10.020 -0.620 -6.025 1.00 0.00 C ATOM 205 CD LYS A 12 9.545 0.714 -6.606 1.00 0.00 C ATOM 206 CE LYS A 12 8.448 0.459 -7.643 1.00 0.00 C ATOM 207 NZ LYS A 12 7.113 0.685 -7.021 1.00 0.00 N ATOM 0 H LYS A 12 9.687 -1.627 -2.010 1.00 0.00 H new ATOM 0 HA LYS A 12 11.648 -1.089 -4.225 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.947 -1.637 -4.448 1.00 0.00 H new ATOM 0 HB3 LYS A 12 8.924 0.110 -4.311 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.107 -0.684 -6.076 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.624 -1.447 -6.615 1.00 0.00 H new ATOM 0 HD2 LYS A 12 9.166 1.355 -5.810 1.00 0.00 H new ATOM 0 HD3 LYS A 12 10.381 1.240 -7.067 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.580 1.122 -8.498 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.518 -0.562 -8.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.368 0.512 -7.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.989 0.035 -6.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.049 1.667 -6.684 1.00 0.00 H new ATOM 221 N THR A 13 11.579 1.492 -3.753 1.00 0.00 N ATOM 222 CA THR A 13 11.830 2.850 -3.191 1.00 0.00 C ATOM 223 C THR A 13 11.001 3.882 -3.959 1.00 0.00 C ATOM 224 O THR A 13 10.708 3.710 -5.126 1.00 0.00 O ATOM 225 CB THR A 13 13.323 3.186 -3.317 1.00 0.00 C ATOM 226 OG1 THR A 13 13.652 4.221 -2.401 1.00 0.00 O ATOM 227 CG2 THR A 13 13.640 3.648 -4.744 1.00 0.00 C ATOM 0 H THR A 13 11.887 1.356 -4.716 1.00 0.00 H new ATOM 0 HA THR A 13 11.543 2.869 -2.140 1.00 0.00 H new ATOM 0 HB THR A 13 13.910 2.295 -3.093 1.00 0.00 H new ATOM 0 HG1 THR A 13 12.915 4.343 -1.766 1.00 0.00 H new ATOM 0 HG21 THR A 13 14.701 3.884 -4.823 1.00 0.00 H new ATOM 0 HG22 THR A 13 13.392 2.853 -5.447 1.00 0.00 H new ATOM 0 HG23 THR A 13 13.053 4.536 -4.978 1.00 0.00 H new ATOM 235 N CYS A 14 10.629 4.956 -3.321 1.00 0.00 N ATOM 236 CA CYS A 14 9.831 5.996 -4.027 1.00 0.00 C ATOM 237 C CYS A 14 10.205 7.382 -3.497 1.00 0.00 C ATOM 238 O CYS A 14 9.361 8.098 -2.993 1.00 0.00 O ATOM 239 CB CYS A 14 8.336 5.749 -3.801 1.00 0.00 C ATOM 240 SG CYS A 14 8.066 5.108 -2.130 1.00 0.00 S ATOM 0 H CYS A 14 10.842 5.158 -2.344 1.00 0.00 H new ATOM 0 HA CYS A 14 10.047 5.945 -5.094 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.780 6.676 -3.939 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.960 5.039 -4.538 1.00 0.00 H new ATOM 245 N PRO A 15 11.461 7.724 -3.632 1.00 0.00 N ATOM 246 CA PRO A 15 11.979 9.026 -3.180 1.00 0.00 C ATOM 247 C PRO A 15 11.607 10.113 -4.189 1.00 0.00 C ATOM 248 O PRO A 15 11.244 11.216 -3.830 1.00 0.00 O ATOM 249 CB PRO A 15 13.494 8.818 -3.141 1.00 0.00 C ATOM 250 CG PRO A 15 13.795 7.638 -4.096 1.00 0.00 C ATOM 251 CD PRO A 15 12.480 6.850 -4.249 1.00 0.00 C ATOM 0 HA PRO A 15 11.575 9.342 -2.218 1.00 0.00 H new ATOM 0 HB2 PRO A 15 14.018 9.719 -3.459 1.00 0.00 H new ATOM 0 HB3 PRO A 15 13.830 8.594 -2.128 1.00 0.00 H new ATOM 0 HG2 PRO A 15 14.144 8.001 -5.063 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.583 7.003 -3.691 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.254 6.652 -5.297 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.534 5.884 -3.747 1.00 0.00 H new ATOM 259 N ALA A 16 11.691 9.801 -5.451 1.00 0.00 N ATOM 260 CA ALA A 16 11.341 10.803 -6.494 1.00 0.00 C ATOM 261 C ALA A 16 10.034 10.390 -7.171 1.00 0.00 C ATOM 262 O ALA A 16 9.234 11.220 -7.557 1.00 0.00 O ATOM 263 CB ALA A 16 12.459 10.871 -7.536 1.00 0.00 C ATOM 0 H ALA A 16 11.988 8.892 -5.806 1.00 0.00 H new ATOM 0 HA ALA A 16 11.220 11.783 -6.033 1.00 0.00 H new ATOM 0 HB1 ALA A 16 12.201 11.605 -8.299 1.00 0.00 H new ATOM 0 HB2 ALA A 16 13.391 11.163 -7.052 1.00 0.00 H new ATOM 0 HB3 ALA A 16 12.583 9.893 -8.001 1.00 0.00 H new ATOM 269 N GLY A 17 9.807 9.113 -7.314 1.00 0.00 N ATOM 270 CA GLY A 17 8.546 8.651 -7.960 1.00 0.00 C ATOM 271 C GLY A 17 7.364 8.993 -7.052 1.00 0.00 C ATOM 272 O GLY A 17 6.475 9.733 -7.424 1.00 0.00 O ATOM 0 H GLY A 17 10.439 8.371 -7.012 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.424 9.129 -8.932 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.586 7.576 -8.137 1.00 0.00 H new ATOM 276 N LYS A 18 7.355 8.465 -5.859 1.00 0.00 N ATOM 277 CA LYS A 18 6.240 8.763 -4.916 1.00 0.00 C ATOM 278 C LYS A 18 6.829 9.336 -3.622 1.00 0.00 C ATOM 279 O LYS A 18 7.701 10.182 -3.659 1.00 0.00 O ATOM 280 CB LYS A 18 5.466 7.477 -4.620 1.00 0.00 C ATOM 281 CG LYS A 18 5.439 6.596 -5.870 1.00 0.00 C ATOM 282 CD LYS A 18 4.540 7.238 -6.930 1.00 0.00 C ATOM 283 CE LYS A 18 4.642 6.444 -8.233 1.00 0.00 C ATOM 284 NZ LYS A 18 3.679 6.995 -9.228 1.00 0.00 N ATOM 0 H LYS A 18 8.073 7.839 -5.496 1.00 0.00 H new ATOM 0 HA LYS A 18 5.557 9.489 -5.357 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.934 6.941 -3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.449 7.716 -4.309 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.449 6.471 -6.262 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.070 5.602 -5.619 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.507 7.257 -6.583 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.839 8.273 -7.098 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.657 6.498 -8.626 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.427 5.392 -8.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.748 6.455 -10.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.712 6.922 -8.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.904 7.993 -9.413 1.00 0.00 H new ATOM 298 N ASN A 19 6.374 8.894 -2.479 1.00 0.00 N ATOM 299 CA ASN A 19 6.934 9.438 -1.210 1.00 0.00 C ATOM 300 C ASN A 19 6.380 8.659 -0.014 1.00 0.00 C ATOM 301 O ASN A 19 7.050 8.481 0.984 1.00 0.00 O ATOM 302 CB ASN A 19 6.548 10.913 -1.075 1.00 0.00 C ATOM 303 CG ASN A 19 5.120 11.117 -1.586 1.00 0.00 C ATOM 304 OD1 ASN A 19 4.877 11.078 -2.776 1.00 0.00 O ATOM 305 ND2 ASN A 19 4.159 11.332 -0.730 1.00 0.00 N ATOM 0 H ASN A 19 5.647 8.187 -2.371 1.00 0.00 H new ATOM 0 HA ASN A 19 8.019 9.340 -1.229 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.620 11.225 -0.033 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.241 11.534 -1.643 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.203 11.467 -1.060 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.363 11.365 0.269 1.00 0.00 H new ATOM 312 N LEU A 20 5.159 8.203 -0.098 1.00 0.00 N ATOM 313 CA LEU A 20 4.571 7.451 1.047 1.00 0.00 C ATOM 314 C LEU A 20 4.397 5.977 0.679 1.00 0.00 C ATOM 315 O LEU A 20 4.709 5.555 -0.415 1.00 0.00 O ATOM 316 CB LEU A 20 3.204 8.046 1.391 1.00 0.00 C ATOM 317 CG LEU A 20 3.350 9.032 2.549 1.00 0.00 C ATOM 318 CD1 LEU A 20 3.106 10.453 2.041 1.00 0.00 C ATOM 319 CD2 LEU A 20 2.323 8.694 3.630 1.00 0.00 C ATOM 0 H LEU A 20 4.546 8.318 -0.905 1.00 0.00 H new ATOM 0 HA LEU A 20 5.241 7.528 1.904 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.787 8.552 0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.508 7.252 1.662 1.00 0.00 H new ATOM 0 HG LEU A 20 4.355 8.963 2.965 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.210 11.157 2.866 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.834 10.692 1.266 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.100 10.524 1.628 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.423 9.395 4.459 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.319 8.766 3.213 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.494 7.680 3.990 1.00 0.00 H new ATOM 331 N CYS A 21 3.888 5.195 1.591 1.00 0.00 N ATOM 332 CA CYS A 21 3.670 3.751 1.310 1.00 0.00 C ATOM 333 C CYS A 21 2.199 3.434 1.574 1.00 0.00 C ATOM 334 O CYS A 21 1.752 3.431 2.701 1.00 0.00 O ATOM 335 CB CYS A 21 4.565 2.917 2.225 1.00 0.00 C ATOM 336 SG CYS A 21 6.293 3.381 1.953 1.00 0.00 S ATOM 0 H CYS A 21 3.612 5.498 2.525 1.00 0.00 H new ATOM 0 HA CYS A 21 3.918 3.517 0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.292 3.080 3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.425 1.855 2.021 1.00 0.00 H new ATOM 341 N TYR A 22 1.431 3.205 0.546 1.00 0.00 N ATOM 342 CA TYR A 22 -0.020 2.943 0.757 1.00 0.00 C ATOM 343 C TYR A 22 -0.351 1.456 0.634 1.00 0.00 C ATOM 344 O TYR A 22 0.334 0.695 -0.018 1.00 0.00 O ATOM 345 CB TYR A 22 -0.826 3.751 -0.270 1.00 0.00 C ATOM 346 CG TYR A 22 -0.976 2.981 -1.567 1.00 0.00 C ATOM 347 CD1 TYR A 22 0.145 2.721 -2.367 1.00 0.00 C ATOM 348 CD2 TYR A 22 -2.241 2.536 -1.970 1.00 0.00 C ATOM 349 CE1 TYR A 22 -0.002 2.015 -3.568 1.00 0.00 C ATOM 350 CE2 TYR A 22 -2.386 1.831 -3.170 1.00 0.00 C ATOM 351 CZ TYR A 22 -1.267 1.570 -3.969 1.00 0.00 C ATOM 352 OH TYR A 22 -1.411 0.876 -5.153 1.00 0.00 O ATOM 0 H TYR A 22 1.742 3.188 -0.425 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.284 3.250 1.769 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.811 3.983 0.136 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.328 4.702 -0.462 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.121 3.065 -2.058 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.105 2.737 -1.354 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.861 1.814 -4.185 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.362 1.488 -3.480 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.353 0.640 -5.281 1.00 0.00 H new ATOM 362 N LYS A 23 -1.425 1.057 1.257 1.00 0.00 N ATOM 363 CA LYS A 23 -1.861 -0.363 1.192 1.00 0.00 C ATOM 364 C LYS A 23 -3.300 -0.396 0.673 1.00 0.00 C ATOM 365 O LYS A 23 -4.036 0.559 0.818 1.00 0.00 O ATOM 366 CB LYS A 23 -1.798 -0.982 2.591 1.00 0.00 C ATOM 367 CG LYS A 23 -2.067 -2.486 2.501 1.00 0.00 C ATOM 368 CD LYS A 23 -1.000 -3.247 3.292 1.00 0.00 C ATOM 369 CE LYS A 23 -1.539 -3.583 4.685 1.00 0.00 C ATOM 370 NZ LYS A 23 -1.041 -4.924 5.102 1.00 0.00 N ATOM 0 H LYS A 23 -2.026 1.664 1.815 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.210 -0.931 0.528 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.818 -0.804 3.035 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.533 -0.509 3.242 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.057 -2.713 2.896 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.058 -2.805 1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.726 -4.162 2.766 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.096 -2.644 3.376 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.220 -2.826 5.402 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.629 -3.575 4.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.500 -5.203 5.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.264 -5.622 4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.011 -4.884 5.241 1.00 0.00 H new ATOM 384 N MET A 24 -3.714 -1.475 0.071 1.00 0.00 N ATOM 385 CA MET A 24 -5.109 -1.536 -0.446 1.00 0.00 C ATOM 386 C MET A 24 -5.776 -2.806 0.066 1.00 0.00 C ATOM 387 O MET A 24 -5.525 -3.891 -0.427 1.00 0.00 O ATOM 388 CB MET A 24 -5.103 -1.542 -1.977 1.00 0.00 C ATOM 389 CG MET A 24 -5.721 -0.240 -2.490 1.00 0.00 C ATOM 390 SD MET A 24 -5.355 -0.047 -4.251 1.00 0.00 S ATOM 391 CE MET A 24 -7.055 0.231 -4.805 1.00 0.00 C ATOM 0 H MET A 24 -3.152 -2.312 -0.085 1.00 0.00 H new ATOM 0 HA MET A 24 -5.660 -0.662 -0.099 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.083 -1.645 -2.348 1.00 0.00 H new ATOM 0 HB3 MET A 24 -5.666 -2.397 -2.351 1.00 0.00 H new ATOM 0 HG2 MET A 24 -6.799 -0.250 -2.331 1.00 0.00 H new ATOM 0 HG3 MET A 24 -5.325 0.608 -1.931 1.00 0.00 H new ATOM 0 HE1 MET A 24 -7.066 0.378 -5.885 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.667 -0.634 -4.550 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.457 1.117 -4.314 1.00 0.00 H new ATOM 401 N PHE A 25 -6.617 -2.672 1.059 1.00 0.00 N ATOM 402 CA PHE A 25 -7.311 -3.858 1.632 1.00 0.00 C ATOM 403 C PHE A 25 -8.797 -3.807 1.280 1.00 0.00 C ATOM 404 O PHE A 25 -9.503 -2.890 1.653 1.00 0.00 O ATOM 405 CB PHE A 25 -7.167 -3.839 3.157 1.00 0.00 C ATOM 406 CG PHE A 25 -6.233 -4.938 3.601 1.00 0.00 C ATOM 407 CD1 PHE A 25 -6.598 -6.279 3.435 1.00 0.00 C ATOM 408 CD2 PHE A 25 -5.003 -4.615 4.187 1.00 0.00 C ATOM 409 CE1 PHE A 25 -5.733 -7.296 3.854 1.00 0.00 C ATOM 410 CE2 PHE A 25 -4.139 -5.632 4.606 1.00 0.00 C ATOM 411 CZ PHE A 25 -4.503 -6.973 4.440 1.00 0.00 C ATOM 0 H PHE A 25 -6.853 -1.783 1.499 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.867 -4.765 1.222 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -6.784 -2.872 3.482 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -8.143 -3.969 3.624 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -7.547 -6.529 2.984 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.721 -3.580 4.315 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.014 -8.331 3.725 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.190 -5.382 5.058 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.836 -7.758 4.764 1.00 0.00 H new ATOM 421 N MET A 26 -9.281 -4.793 0.582 1.00 0.00 N ATOM 422 CA MET A 26 -10.722 -4.819 0.221 1.00 0.00 C ATOM 423 C MET A 26 -11.454 -5.723 1.215 1.00 0.00 C ATOM 424 O MET A 26 -11.146 -6.894 1.352 1.00 0.00 O ATOM 425 CB MET A 26 -10.884 -5.378 -1.195 1.00 0.00 C ATOM 426 CG MET A 26 -11.429 -4.288 -2.121 1.00 0.00 C ATOM 427 SD MET A 26 -12.500 -5.042 -3.371 1.00 0.00 S ATOM 428 CE MET A 26 -11.362 -6.357 -3.872 1.00 0.00 C ATOM 0 H MET A 26 -8.737 -5.587 0.244 1.00 0.00 H new ATOM 0 HA MET A 26 -11.136 -3.811 0.256 1.00 0.00 H new ATOM 0 HB2 MET A 26 -9.924 -5.738 -1.566 1.00 0.00 H new ATOM 0 HB3 MET A 26 -11.562 -6.232 -1.184 1.00 0.00 H new ATOM 0 HG2 MET A 26 -11.988 -3.551 -1.544 1.00 0.00 H new ATOM 0 HG3 MET A 26 -10.606 -3.759 -2.602 1.00 0.00 H new ATOM 0 HE1 MET A 26 -11.591 -6.667 -4.891 1.00 0.00 H new ATOM 0 HE2 MET A 26 -10.337 -5.988 -3.826 1.00 0.00 H new ATOM 0 HE3 MET A 26 -11.471 -7.208 -3.200 1.00 0.00 H new ATOM 438 N VAL A 27 -12.405 -5.183 1.926 1.00 0.00 N ATOM 439 CA VAL A 27 -13.146 -6.000 2.926 1.00 0.00 C ATOM 440 C VAL A 27 -14.589 -6.208 2.465 1.00 0.00 C ATOM 441 O VAL A 27 -15.521 -5.961 3.204 1.00 0.00 O ATOM 442 CB VAL A 27 -13.146 -5.275 4.272 1.00 0.00 C ATOM 443 CG1 VAL A 27 -13.830 -6.151 5.324 1.00 0.00 C ATOM 444 CG2 VAL A 27 -11.704 -4.993 4.701 1.00 0.00 C ATOM 0 H VAL A 27 -12.701 -4.209 1.857 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.658 -6.970 3.027 1.00 0.00 H new ATOM 0 HB VAL A 27 -13.687 -4.333 4.177 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -13.830 -5.634 6.284 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -14.857 -6.350 5.019 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -13.290 -7.093 5.419 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -11.704 -4.476 5.661 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -11.162 -5.934 4.796 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -11.217 -4.368 3.952 1.00 0.00 H new ATOM 454 N ALA A 28 -14.785 -6.668 1.255 1.00 0.00 N ATOM 455 CA ALA A 28 -16.174 -6.902 0.764 1.00 0.00 C ATOM 456 C ALA A 28 -16.983 -7.561 1.881 1.00 0.00 C ATOM 457 O ALA A 28 -18.183 -7.393 1.981 1.00 0.00 O ATOM 458 CB ALA A 28 -16.139 -7.826 -0.456 1.00 0.00 C ATOM 0 H ALA A 28 -14.045 -6.890 0.589 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.632 -5.955 0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -17.155 -7.996 -0.813 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.549 -7.362 -1.247 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -15.688 -8.779 -0.178 1.00 0.00 H new ATOM 464 N THR A 29 -16.323 -8.297 2.732 1.00 0.00 N ATOM 465 CA THR A 29 -17.031 -8.959 3.860 1.00 0.00 C ATOM 466 C THR A 29 -15.997 -9.472 4.875 1.00 0.00 C ATOM 467 O THR A 29 -15.981 -9.023 6.004 1.00 0.00 O ATOM 468 CB THR A 29 -17.891 -10.110 3.334 1.00 0.00 C ATOM 469 OG1 THR A 29 -17.626 -10.303 1.951 1.00 0.00 O ATOM 470 CG2 THR A 29 -19.370 -9.771 3.529 1.00 0.00 C ATOM 0 H THR A 29 -15.318 -8.468 2.693 1.00 0.00 H new ATOM 0 HA THR A 29 -17.687 -8.242 4.354 1.00 0.00 H new ATOM 0 HB THR A 29 -17.653 -11.023 3.880 1.00 0.00 H new ATOM 0 HG1 THR A 29 -18.175 -11.041 1.613 1.00 0.00 H new ATOM 0 HG21 THR A 29 -19.984 -10.590 3.155 1.00 0.00 H new ATOM 0 HG22 THR A 29 -19.572 -9.622 4.590 1.00 0.00 H new ATOM 0 HG23 THR A 29 -19.609 -8.859 2.982 1.00 0.00 H new ATOM 478 N PRO A 30 -15.151 -10.385 4.450 1.00 0.00 N ATOM 479 CA PRO A 30 -14.101 -10.943 5.321 1.00 0.00 C ATOM 480 C PRO A 30 -12.929 -9.952 5.430 1.00 0.00 C ATOM 481 O PRO A 30 -12.962 -9.029 6.219 1.00 0.00 O ATOM 482 CB PRO A 30 -13.676 -12.225 4.597 1.00 0.00 C ATOM 483 CG PRO A 30 -14.061 -12.028 3.111 1.00 0.00 C ATOM 484 CD PRO A 30 -15.161 -10.950 3.082 1.00 0.00 C ATOM 0 HA PRO A 30 -14.436 -11.134 6.340 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -12.605 -12.395 4.703 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -14.180 -13.095 5.018 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -13.197 -11.716 2.525 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -14.421 -12.961 2.677 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -14.950 -10.186 2.334 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -16.132 -11.379 2.835 1.00 0.00 H new ATOM 492 N LYS A 31 -11.903 -10.128 4.632 1.00 0.00 N ATOM 493 CA LYS A 31 -10.737 -9.198 4.675 1.00 0.00 C ATOM 494 C LYS A 31 -9.650 -9.733 3.732 1.00 0.00 C ATOM 495 O LYS A 31 -9.109 -10.802 3.934 1.00 0.00 O ATOM 496 CB LYS A 31 -10.214 -9.079 6.126 1.00 0.00 C ATOM 497 CG LYS A 31 -9.018 -10.009 6.376 1.00 0.00 C ATOM 498 CD LYS A 31 -9.488 -11.465 6.380 1.00 0.00 C ATOM 499 CE LYS A 31 -8.285 -12.388 6.175 1.00 0.00 C ATOM 500 NZ LYS A 31 -7.082 -11.786 6.817 1.00 0.00 N ATOM 0 H LYS A 31 -11.826 -10.882 3.949 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.032 -8.201 4.347 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -9.921 -8.048 6.324 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -11.016 -9.322 6.823 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.264 -9.863 5.603 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.549 -9.766 7.329 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -9.981 -11.697 7.324 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -10.221 -11.624 5.589 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.488 -13.369 6.606 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -8.106 -12.538 5.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.344 -12.511 6.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.724 -11.009 6.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.337 -11.417 7.755 1.00 0.00 H new ATOM 514 N VAL A 32 -9.340 -9.009 2.692 1.00 0.00 N ATOM 515 CA VAL A 32 -8.302 -9.492 1.735 1.00 0.00 C ATOM 516 C VAL A 32 -7.461 -8.304 1.262 1.00 0.00 C ATOM 517 O VAL A 32 -7.983 -7.232 1.063 1.00 0.00 O ATOM 518 CB VAL A 32 -9.006 -10.133 0.533 1.00 0.00 C ATOM 519 CG1 VAL A 32 -7.984 -10.825 -0.370 1.00 0.00 C ATOM 520 CG2 VAL A 32 -10.022 -11.165 1.029 1.00 0.00 C ATOM 0 H VAL A 32 -9.758 -8.107 2.463 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.654 -10.223 2.219 1.00 0.00 H new ATOM 0 HB VAL A 32 -9.515 -9.355 -0.035 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -8.496 -11.276 -1.220 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.261 -10.093 -0.729 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.466 -11.600 0.195 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.523 -11.621 0.175 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.507 -11.936 1.602 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.760 -10.673 1.663 1.00 0.00 H new ATOM 530 N PRO A 33 -6.183 -8.527 1.086 1.00 0.00 N ATOM 531 CA PRO A 33 -5.262 -7.475 0.621 1.00 0.00 C ATOM 532 C PRO A 33 -5.488 -7.216 -0.869 1.00 0.00 C ATOM 533 O PRO A 33 -6.183 -7.957 -1.536 1.00 0.00 O ATOM 534 CB PRO A 33 -3.873 -8.062 0.892 1.00 0.00 C ATOM 535 CG PRO A 33 -4.058 -9.595 0.975 1.00 0.00 C ATOM 536 CD PRO A 33 -5.540 -9.837 1.323 1.00 0.00 C ATOM 0 HA PRO A 33 -5.400 -6.516 1.119 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.177 -7.797 0.096 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.460 -7.669 1.821 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -3.799 -10.069 0.028 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.406 -10.024 1.735 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.975 -10.614 0.695 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -5.659 -10.159 2.358 1.00 0.00 H new ATOM 544 N VAL A 34 -4.926 -6.166 -1.400 1.00 0.00 N ATOM 545 CA VAL A 34 -5.141 -5.877 -2.844 1.00 0.00 C ATOM 546 C VAL A 34 -3.919 -5.179 -3.438 1.00 0.00 C ATOM 547 O VAL A 34 -3.309 -5.672 -4.365 1.00 0.00 O ATOM 548 CB VAL A 34 -6.370 -4.981 -3.008 1.00 0.00 C ATOM 549 CG1 VAL A 34 -6.465 -4.502 -4.457 1.00 0.00 C ATOM 550 CG2 VAL A 34 -7.630 -5.774 -2.651 1.00 0.00 C ATOM 0 H VAL A 34 -4.333 -5.502 -0.902 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.298 -6.819 -3.370 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.281 -4.120 -2.346 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.341 -3.864 -4.573 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.568 -3.938 -4.713 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.553 -5.363 -5.120 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.506 -5.136 -2.768 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.717 -6.636 -3.313 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.565 -6.115 -1.618 1.00 0.00 H new ATOM 560 N LYS A 35 -3.561 -4.032 -2.933 1.00 0.00 N ATOM 561 CA LYS A 35 -2.378 -3.324 -3.516 1.00 0.00 C ATOM 562 C LYS A 35 -1.588 -2.595 -2.425 1.00 0.00 C ATOM 563 O LYS A 35 -2.088 -1.706 -1.768 1.00 0.00 O ATOM 564 CB LYS A 35 -2.860 -2.309 -4.556 1.00 0.00 C ATOM 565 CG LYS A 35 -1.979 -2.401 -5.805 1.00 0.00 C ATOM 566 CD LYS A 35 -2.837 -2.779 -7.014 1.00 0.00 C ATOM 567 CE LYS A 35 -2.638 -4.262 -7.334 1.00 0.00 C ATOM 568 NZ LYS A 35 -2.082 -4.403 -8.708 1.00 0.00 N ATOM 0 H LYS A 35 -4.023 -3.558 -2.157 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.726 -4.061 -3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.900 -2.505 -4.816 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.819 -1.301 -4.143 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.483 -1.447 -5.983 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.196 -3.145 -5.656 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.888 -2.578 -6.805 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.561 -2.170 -7.875 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.962 -4.714 -6.608 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.587 -4.792 -7.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.947 -5.411 -8.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.743 -3.986 -9.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.168 -3.911 -8.765 1.00 0.00 H new ATOM 582 N ARG A 36 -0.347 -2.955 -2.239 1.00 0.00 N ATOM 583 CA ARG A 36 0.479 -2.276 -1.201 1.00 0.00 C ATOM 584 C ARG A 36 1.802 -1.822 -1.820 1.00 0.00 C ATOM 585 O ARG A 36 2.674 -2.621 -2.099 1.00 0.00 O ATOM 586 CB ARG A 36 0.757 -3.254 -0.058 1.00 0.00 C ATOM 587 CG ARG A 36 1.022 -4.646 -0.635 1.00 0.00 C ATOM 588 CD ARG A 36 1.213 -5.645 0.506 1.00 0.00 C ATOM 589 NE ARG A 36 2.244 -5.128 1.449 1.00 0.00 N ATOM 590 CZ ARG A 36 1.953 -4.968 2.711 1.00 0.00 C ATOM 591 NH1 ARG A 36 1.743 -6.009 3.470 1.00 0.00 N ATOM 592 NH2 ARG A 36 1.871 -3.767 3.215 1.00 0.00 N ATOM 0 H ARG A 36 0.130 -3.690 -2.761 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.056 -1.408 -0.816 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.617 -2.919 0.522 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.093 -3.286 0.623 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.188 -4.954 -1.266 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.910 -4.626 -1.267 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.270 -5.800 1.030 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.520 -6.613 0.109 1.00 0.00 H new ATOM 0 HE ARG A 36 3.178 -4.899 1.108 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.806 -6.948 3.077 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.516 -5.883 4.456 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.034 -2.953 2.622 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.644 -3.642 4.201 1.00 0.00 H new ATOM 606 N GLY A 37 1.960 -0.543 -2.037 1.00 0.00 N ATOM 607 CA GLY A 37 3.229 -0.044 -2.639 1.00 0.00 C ATOM 608 C GLY A 37 3.457 1.411 -2.225 1.00 0.00 C ATOM 609 O GLY A 37 3.194 1.797 -1.104 1.00 0.00 O ATOM 0 H GLY A 37 1.267 0.175 -1.824 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.066 -0.661 -2.312 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.183 -0.120 -3.725 1.00 0.00 H new ATOM 613 N CYS A 38 3.950 2.220 -3.123 1.00 0.00 N ATOM 614 CA CYS A 38 4.201 3.647 -2.783 1.00 0.00 C ATOM 615 C CYS A 38 3.054 4.510 -3.317 1.00 0.00 C ATOM 616 O CYS A 38 2.362 4.134 -4.242 1.00 0.00 O ATOM 617 CB CYS A 38 5.519 4.088 -3.414 1.00 0.00 C ATOM 618 SG CYS A 38 6.899 3.483 -2.409 1.00 0.00 S ATOM 0 H CYS A 38 4.190 1.953 -4.078 1.00 0.00 H new ATOM 0 HA CYS A 38 4.260 3.763 -1.701 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.597 3.700 -4.430 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.555 5.175 -3.485 1.00 0.00 H new ATOM 623 N ILE A 39 2.841 5.660 -2.736 1.00 0.00 N ATOM 624 CA ILE A 39 1.737 6.539 -3.199 1.00 0.00 C ATOM 625 C ILE A 39 2.018 7.973 -2.721 1.00 0.00 C ATOM 626 O ILE A 39 2.549 8.183 -1.647 1.00 0.00 O ATOM 627 CB ILE A 39 0.405 5.992 -2.630 1.00 0.00 C ATOM 628 CG1 ILE A 39 -0.600 5.813 -3.773 1.00 0.00 C ATOM 629 CG2 ILE A 39 -0.192 6.927 -1.567 1.00 0.00 C ATOM 630 CD1 ILE A 39 -1.048 7.182 -4.288 1.00 0.00 C ATOM 0 H ILE A 39 3.388 6.027 -1.958 1.00 0.00 H new ATOM 0 HA ILE A 39 1.665 6.553 -4.287 1.00 0.00 H new ATOM 0 HB ILE A 39 0.614 5.035 -2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.146 5.241 -4.582 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -1.463 5.245 -3.425 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.126 6.505 -1.194 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.512 7.036 -0.742 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.386 7.904 -2.010 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.762 7.049 -5.100 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.519 7.739 -3.478 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.182 7.735 -4.653 1.00 0.00 H new ATOM 642 N ASP A 40 1.671 8.956 -3.506 1.00 0.00 N ATOM 643 CA ASP A 40 1.919 10.367 -3.089 1.00 0.00 C ATOM 644 C ASP A 40 0.801 10.807 -2.144 1.00 0.00 C ATOM 645 O ASP A 40 0.919 11.782 -1.428 1.00 0.00 O ATOM 646 CB ASP A 40 1.925 11.268 -4.326 1.00 0.00 C ATOM 647 CG ASP A 40 1.852 12.734 -3.894 1.00 0.00 C ATOM 648 OD1 ASP A 40 2.756 13.174 -3.203 1.00 0.00 O ATOM 649 OD2 ASP A 40 0.892 13.391 -4.260 1.00 0.00 O ATOM 0 H ASP A 40 1.227 8.844 -4.417 1.00 0.00 H new ATOM 0 HA ASP A 40 2.882 10.441 -2.583 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.829 11.095 -4.910 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.079 11.025 -4.969 1.00 0.00 H new ATOM 654 N VAL A 41 -0.282 10.085 -2.142 1.00 0.00 N ATOM 655 CA VAL A 41 -1.426 10.433 -1.255 1.00 0.00 C ATOM 656 C VAL A 41 -2.541 9.402 -1.444 1.00 0.00 C ATOM 657 O VAL A 41 -2.563 8.671 -2.410 1.00 0.00 O ATOM 658 CB VAL A 41 -1.957 11.820 -1.615 1.00 0.00 C ATOM 659 CG1 VAL A 41 -2.548 11.787 -3.026 1.00 0.00 C ATOM 660 CG2 VAL A 41 -3.048 12.218 -0.617 1.00 0.00 C ATOM 0 H VAL A 41 -0.426 9.259 -2.723 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.092 10.433 -0.218 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.144 12.545 -1.577 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.927 12.776 -3.285 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.775 11.497 -3.738 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.363 11.065 -3.062 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.430 13.207 -0.870 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.861 11.494 -0.659 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.631 12.237 0.390 1.00 0.00 H new ATOM 670 N CYS A 42 -3.471 9.341 -0.533 1.00 0.00 N ATOM 671 CA CYS A 42 -4.585 8.356 -0.666 1.00 0.00 C ATOM 672 C CYS A 42 -5.937 9.081 -0.688 1.00 0.00 C ATOM 673 O CYS A 42 -6.700 8.982 0.251 1.00 0.00 O ATOM 674 CB CYS A 42 -4.561 7.395 0.525 1.00 0.00 C ATOM 675 SG CYS A 42 -2.893 6.728 0.740 1.00 0.00 S ATOM 0 H CYS A 42 -3.510 9.930 0.299 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.455 7.805 -1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -4.874 7.915 1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.269 6.583 0.363 1.00 0.00 H new ATOM 680 N PRO A 43 -6.200 9.781 -1.762 1.00 0.00 N ATOM 681 CA PRO A 43 -7.463 10.521 -1.936 1.00 0.00 C ATOM 682 C PRO A 43 -8.582 9.570 -2.381 1.00 0.00 C ATOM 683 O PRO A 43 -9.103 9.688 -3.472 1.00 0.00 O ATOM 684 CB PRO A 43 -7.144 11.516 -3.054 1.00 0.00 C ATOM 685 CG PRO A 43 -5.951 10.919 -3.838 1.00 0.00 C ATOM 686 CD PRO A 43 -5.264 9.912 -2.897 1.00 0.00 C ATOM 0 HA PRO A 43 -7.805 11.000 -1.019 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -8.006 11.658 -3.706 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.890 12.493 -2.644 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -6.293 10.427 -4.748 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.256 11.702 -4.141 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.100 8.954 -3.390 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.289 10.274 -2.570 1.00 0.00 H new ATOM 694 N LYS A 44 -8.954 8.630 -1.556 1.00 0.00 N ATOM 695 CA LYS A 44 -10.036 7.683 -1.954 1.00 0.00 C ATOM 696 C LYS A 44 -10.611 6.997 -0.713 1.00 0.00 C ATOM 697 O LYS A 44 -10.242 7.316 0.399 1.00 0.00 O ATOM 698 CB LYS A 44 -9.464 6.623 -2.896 1.00 0.00 C ATOM 699 CG LYS A 44 -8.207 6.010 -2.273 1.00 0.00 C ATOM 700 CD LYS A 44 -7.232 5.608 -3.380 1.00 0.00 C ATOM 701 CE LYS A 44 -6.164 6.693 -3.539 1.00 0.00 C ATOM 702 NZ LYS A 44 -5.437 6.493 -4.824 1.00 0.00 N ATOM 0 H LYS A 44 -8.559 8.476 -0.628 1.00 0.00 H new ATOM 0 HA LYS A 44 -10.827 8.237 -2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -10.207 5.847 -3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -9.224 7.070 -3.861 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.735 6.727 -1.601 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.473 5.139 -1.674 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -6.763 4.654 -3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -7.768 5.470 -4.319 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.628 7.679 -3.521 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.465 6.654 -2.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.712 7.231 -4.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.982 5.558 -4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.109 6.551 -5.616 1.00 0.00 H new ATOM 716 N SER A 45 -11.509 6.056 -0.919 1.00 0.00 N ATOM 717 CA SER A 45 -12.151 5.300 0.210 1.00 0.00 C ATOM 718 C SER A 45 -13.640 5.123 -0.096 1.00 0.00 C ATOM 719 O SER A 45 -14.147 5.635 -1.075 1.00 0.00 O ATOM 720 CB SER A 45 -12.004 6.053 1.537 1.00 0.00 C ATOM 721 OG SER A 45 -12.403 7.409 1.365 1.00 0.00 O ATOM 0 H SER A 45 -11.831 5.775 -1.845 1.00 0.00 H new ATOM 0 HA SER A 45 -11.656 4.333 0.304 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.615 5.579 2.305 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.970 6.008 1.879 1.00 0.00 H new ATOM 0 HG SER A 45 -11.608 7.975 1.278 1.00 0.00 H new ATOM 727 N SER A 46 -14.350 4.407 0.734 1.00 0.00 N ATOM 728 CA SER A 46 -15.807 4.210 0.485 1.00 0.00 C ATOM 729 C SER A 46 -16.382 3.234 1.522 1.00 0.00 C ATOM 730 O SER A 46 -16.571 3.585 2.670 1.00 0.00 O ATOM 731 CB SER A 46 -16.013 3.662 -0.928 1.00 0.00 C ATOM 732 OG SER A 46 -14.940 2.789 -1.256 1.00 0.00 O ATOM 0 H SER A 46 -13.986 3.952 1.571 1.00 0.00 H new ATOM 0 HA SER A 46 -16.325 5.165 0.575 1.00 0.00 H new ATOM 0 HB2 SER A 46 -16.962 3.129 -0.989 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.062 4.482 -1.645 1.00 0.00 H new ATOM 0 HG SER A 46 -15.071 2.435 -2.161 1.00 0.00 H new ATOM 738 N LEU A 47 -16.666 2.015 1.136 1.00 0.00 N ATOM 739 CA LEU A 47 -17.231 1.041 2.115 1.00 0.00 C ATOM 740 C LEU A 47 -16.909 -0.388 1.669 1.00 0.00 C ATOM 741 O LEU A 47 -17.519 -1.338 2.120 1.00 0.00 O ATOM 742 CB LEU A 47 -18.749 1.219 2.186 1.00 0.00 C ATOM 743 CG LEU A 47 -19.249 0.822 3.575 1.00 0.00 C ATOM 744 CD1 LEU A 47 -19.247 2.049 4.488 1.00 0.00 C ATOM 745 CD2 LEU A 47 -20.673 0.274 3.464 1.00 0.00 C ATOM 0 H LEU A 47 -16.532 1.655 0.191 1.00 0.00 H new ATOM 0 HA LEU A 47 -16.792 1.220 3.096 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.014 2.255 1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.233 0.606 1.426 1.00 0.00 H new ATOM 0 HG LEU A 47 -18.594 0.057 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -19.604 1.766 5.478 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -18.234 2.443 4.566 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -19.902 2.814 4.071 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -21.032 -0.010 4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.326 1.040 3.047 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.677 -0.600 2.812 1.00 0.00 H new ATOM 757 N LEU A 48 -15.958 -0.552 0.789 1.00 0.00 N ATOM 758 CA LEU A 48 -15.608 -1.925 0.322 1.00 0.00 C ATOM 759 C LEU A 48 -14.093 -2.045 0.125 1.00 0.00 C ATOM 760 O LEU A 48 -13.520 -3.098 0.319 1.00 0.00 O ATOM 761 CB LEU A 48 -16.319 -2.213 -1.001 1.00 0.00 C ATOM 762 CG LEU A 48 -15.895 -3.586 -1.523 1.00 0.00 C ATOM 763 CD1 LEU A 48 -17.085 -4.544 -1.462 1.00 0.00 C ATOM 764 CD2 LEU A 48 -15.425 -3.453 -2.973 1.00 0.00 C ATOM 0 H LEU A 48 -15.410 0.202 0.375 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.927 -2.647 1.074 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -17.399 -2.185 -0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -16.074 -1.443 -1.732 1.00 0.00 H new ATOM 0 HG LEU A 48 -15.083 -3.975 -0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -16.783 -5.523 -1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -17.425 -4.637 -0.431 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -17.896 -4.156 -2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -15.122 -4.430 -3.348 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -16.239 -3.066 -3.585 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -14.578 -2.768 -3.020 1.00 0.00 H new ATOM 776 N VAL A 49 -13.435 -0.984 -0.262 1.00 0.00 N ATOM 777 CA VAL A 49 -11.960 -1.063 -0.464 1.00 0.00 C ATOM 778 C VAL A 49 -11.284 0.140 0.197 1.00 0.00 C ATOM 779 O VAL A 49 -11.427 1.265 -0.240 1.00 0.00 O ATOM 780 CB VAL A 49 -11.644 -1.068 -1.962 1.00 0.00 C ATOM 781 CG1 VAL A 49 -12.077 0.261 -2.583 1.00 0.00 C ATOM 782 CG2 VAL A 49 -10.138 -1.255 -2.164 1.00 0.00 C ATOM 0 H VAL A 49 -13.853 -0.072 -0.446 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.585 -1.982 -0.012 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.182 -1.885 -2.442 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -11.851 0.255 -3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -13.149 0.397 -2.440 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.540 1.079 -2.103 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.912 -1.259 -3.230 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -9.602 -0.437 -1.682 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.827 -2.202 -1.724 1.00 0.00 H new ATOM 792 N LYS A 50 -10.543 -0.092 1.246 1.00 0.00 N ATOM 793 CA LYS A 50 -9.848 1.034 1.935 1.00 0.00 C ATOM 794 C LYS A 50 -8.342 0.901 1.716 1.00 0.00 C ATOM 795 O LYS A 50 -7.887 0.059 0.966 1.00 0.00 O ATOM 796 CB LYS A 50 -10.149 0.995 3.438 1.00 0.00 C ATOM 797 CG LYS A 50 -10.469 -0.439 3.867 1.00 0.00 C ATOM 798 CD LYS A 50 -10.852 -0.454 5.348 1.00 0.00 C ATOM 799 CE LYS A 50 -12.337 -0.791 5.487 1.00 0.00 C ATOM 800 NZ LYS A 50 -13.112 0.465 5.695 1.00 0.00 N ATOM 0 H LYS A 50 -10.388 -1.013 1.656 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.201 1.980 1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -9.293 1.369 3.999 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.991 1.649 3.666 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.286 -0.836 3.265 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -9.606 -1.082 3.697 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.250 -1.188 5.883 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -10.645 0.517 5.798 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -12.690 -1.305 4.593 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -12.490 -1.469 6.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -14.122 0.238 5.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -12.781 0.938 6.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -12.974 1.097 4.881 1.00 0.00 H new ATOM 814 N TYR A 51 -7.560 1.723 2.360 1.00 0.00 N ATOM 815 CA TYR A 51 -6.085 1.633 2.176 1.00 0.00 C ATOM 816 C TYR A 51 -5.375 2.064 3.459 1.00 0.00 C ATOM 817 O TYR A 51 -5.994 2.455 4.428 1.00 0.00 O ATOM 818 CB TYR A 51 -5.656 2.555 1.034 1.00 0.00 C ATOM 819 CG TYR A 51 -6.178 3.947 1.293 1.00 0.00 C ATOM 820 CD1 TYR A 51 -5.596 4.739 2.292 1.00 0.00 C ATOM 821 CD2 TYR A 51 -7.246 4.445 0.540 1.00 0.00 C ATOM 822 CE1 TYR A 51 -6.084 6.028 2.536 1.00 0.00 C ATOM 823 CE2 TYR A 51 -7.732 5.734 0.782 1.00 0.00 C ATOM 824 CZ TYR A 51 -7.153 6.526 1.781 1.00 0.00 C ATOM 825 OH TYR A 51 -7.636 7.796 2.022 1.00 0.00 O ATOM 0 H TYR A 51 -7.877 2.449 3.002 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.818 0.603 1.940 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -4.569 2.571 0.953 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -6.041 2.181 0.085 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.771 4.355 2.874 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -7.696 3.834 -0.229 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.636 6.638 3.306 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.555 6.119 0.198 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.543 8.340 1.212 1.00 0.00 H new ATOM 835 N VAL A 52 -4.073 2.002 3.464 1.00 0.00 N ATOM 836 CA VAL A 52 -3.305 2.413 4.670 1.00 0.00 C ATOM 837 C VAL A 52 -1.989 3.046 4.221 1.00 0.00 C ATOM 838 O VAL A 52 -1.063 2.362 3.832 1.00 0.00 O ATOM 839 CB VAL A 52 -3.017 1.186 5.538 1.00 0.00 C ATOM 840 CG1 VAL A 52 -2.834 1.623 6.992 1.00 0.00 C ATOM 841 CG2 VAL A 52 -4.191 0.210 5.442 1.00 0.00 C ATOM 0 H VAL A 52 -3.505 1.682 2.679 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.882 3.132 5.252 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.108 0.697 5.189 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -2.629 0.750 7.611 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.999 2.320 7.060 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.744 2.111 7.343 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.988 -0.665 6.060 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -5.100 0.699 5.793 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.322 -0.100 4.405 1.00 0.00 H new ATOM 851 N CYS A 53 -1.897 4.347 4.264 1.00 0.00 N ATOM 852 CA CYS A 53 -0.633 5.012 3.827 1.00 0.00 C ATOM 853 C CYS A 53 0.195 5.397 5.052 1.00 0.00 C ATOM 854 O CYS A 53 -0.327 5.820 6.065 1.00 0.00 O ATOM 855 CB CYS A 53 -0.917 6.276 2.989 1.00 0.00 C ATOM 856 SG CYS A 53 -2.697 6.527 2.741 1.00 0.00 S ATOM 0 H CYS A 53 -2.635 4.976 4.580 1.00 0.00 H new ATOM 0 HA CYS A 53 -0.082 4.306 3.205 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.492 7.147 3.488 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.423 6.190 2.021 1.00 0.00 H new ATOM 861 N CYS A 54 1.490 5.253 4.962 1.00 0.00 N ATOM 862 CA CYS A 54 2.369 5.606 6.108 1.00 0.00 C ATOM 863 C CYS A 54 3.556 6.422 5.592 1.00 0.00 C ATOM 864 O CYS A 54 3.996 6.253 4.469 1.00 0.00 O ATOM 865 CB CYS A 54 2.877 4.323 6.772 1.00 0.00 C ATOM 866 SG CYS A 54 4.124 4.738 8.015 1.00 0.00 S ATOM 0 H CYS A 54 1.977 4.903 4.137 1.00 0.00 H new ATOM 0 HA CYS A 54 1.810 6.192 6.838 1.00 0.00 H new ATOM 0 HB2 CYS A 54 2.048 3.789 7.237 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.304 3.657 6.022 1.00 0.00 H new ATOM 871 N ASN A 55 4.071 7.310 6.399 1.00 0.00 N ATOM 872 CA ASN A 55 5.225 8.144 5.956 1.00 0.00 C ATOM 873 C ASN A 55 6.354 8.046 6.984 1.00 0.00 C ATOM 874 O ASN A 55 6.696 9.013 7.635 1.00 0.00 O ATOM 875 CB ASN A 55 4.778 9.602 5.833 1.00 0.00 C ATOM 876 CG ASN A 55 5.638 10.314 4.788 1.00 0.00 C ATOM 877 OD1 ASN A 55 5.123 10.979 3.911 1.00 0.00 O ATOM 878 ND2 ASN A 55 6.938 10.205 4.846 1.00 0.00 N ATOM 0 H ASN A 55 3.742 7.494 7.347 1.00 0.00 H new ATOM 0 HA ASN A 55 5.582 7.786 4.990 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.727 9.648 5.547 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.868 10.104 6.797 1.00 0.00 H new ATOM 0 HD21 ASN A 55 7.521 10.678 4.155 1.00 0.00 H new ATOM 0 HD22 ASN A 55 7.371 9.647 5.582 1.00 0.00 H new ATOM 885 N THR A 56 6.939 6.889 7.134 1.00 0.00 N ATOM 886 CA THR A 56 8.048 6.740 8.119 1.00 0.00 C ATOM 887 C THR A 56 9.106 5.784 7.561 1.00 0.00 C ATOM 888 O THR A 56 10.114 6.207 7.030 1.00 0.00 O ATOM 889 CB THR A 56 7.496 6.185 9.436 1.00 0.00 C ATOM 890 OG1 THR A 56 6.531 7.088 9.959 1.00 0.00 O ATOM 891 CG2 THR A 56 8.638 6.022 10.440 1.00 0.00 C ATOM 0 H THR A 56 6.698 6.042 6.619 1.00 0.00 H new ATOM 0 HA THR A 56 8.502 7.714 8.301 1.00 0.00 H new ATOM 0 HB THR A 56 7.030 5.216 9.257 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.175 6.735 10.801 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.245 5.627 11.377 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.380 5.332 10.038 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.104 6.991 10.621 1.00 0.00 H new ATOM 899 N ASP A 57 8.887 4.501 7.673 1.00 0.00 N ATOM 900 CA ASP A 57 9.883 3.522 7.149 1.00 0.00 C ATOM 901 C ASP A 57 9.589 2.140 7.734 1.00 0.00 C ATOM 902 O ASP A 57 9.411 1.986 8.926 1.00 0.00 O ATOM 903 CB ASP A 57 11.296 3.952 7.558 1.00 0.00 C ATOM 904 CG ASP A 57 12.144 4.182 6.306 1.00 0.00 C ATOM 905 OD1 ASP A 57 11.566 4.335 5.242 1.00 0.00 O ATOM 906 OD2 ASP A 57 13.358 4.199 6.431 1.00 0.00 O ATOM 0 H ASP A 57 8.060 4.088 8.105 1.00 0.00 H new ATOM 0 HA ASP A 57 9.816 3.486 6.062 1.00 0.00 H new ATOM 0 HB2 ASP A 57 11.252 4.865 8.152 1.00 0.00 H new ATOM 0 HB3 ASP A 57 11.754 3.186 8.184 1.00 0.00 H new ATOM 911 N ARG A 58 9.536 1.133 6.907 1.00 0.00 N ATOM 912 CA ARG A 58 9.252 -0.236 7.421 1.00 0.00 C ATOM 913 C ARG A 58 7.881 -0.248 8.100 1.00 0.00 C ATOM 914 O ARG A 58 7.538 -1.169 8.815 1.00 0.00 O ATOM 915 CB ARG A 58 10.327 -0.633 8.436 1.00 0.00 C ATOM 916 CG ARG A 58 11.712 -0.366 7.843 1.00 0.00 C ATOM 917 CD ARG A 58 12.487 -1.681 7.745 1.00 0.00 C ATOM 918 NE ARG A 58 11.846 -2.558 6.726 1.00 0.00 N ATOM 919 CZ ARG A 58 12.501 -2.891 5.648 1.00 0.00 C ATOM 920 NH1 ARG A 58 13.307 -3.916 5.664 1.00 0.00 N ATOM 921 NH2 ARG A 58 12.348 -2.198 4.553 1.00 0.00 N ATOM 0 H ARG A 58 9.677 1.199 5.899 1.00 0.00 H new ATOM 0 HA ARG A 58 9.255 -0.945 6.593 1.00 0.00 H new ATOM 0 HB2 ARG A 58 10.199 -0.066 9.358 1.00 0.00 H new ATOM 0 HB3 ARG A 58 10.227 -1.687 8.694 1.00 0.00 H new ATOM 0 HG2 ARG A 58 11.616 0.086 6.856 1.00 0.00 H new ATOM 0 HG3 ARG A 58 12.256 0.343 8.467 1.00 0.00 H new ATOM 0 HD2 ARG A 58 13.524 -1.485 7.472 1.00 0.00 H new ATOM 0 HD3 ARG A 58 12.501 -2.181 8.714 1.00 0.00 H new ATOM 0 HE ARG A 58 10.895 -2.898 6.871 1.00 0.00 H new ATOM 0 HH11 ARG A 58 13.426 -4.458 6.520 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.819 -4.176 4.821 1.00 0.00 H new ATOM 0 HH21 ARG A 58 11.717 -1.397 4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 58 12.860 -2.457 3.710 1.00 0.00 H new ATOM 935 N CYS A 59 7.093 0.769 7.879 1.00 0.00 N ATOM 936 CA CYS A 59 5.744 0.819 8.507 1.00 0.00 C ATOM 937 C CYS A 59 4.684 0.464 7.462 1.00 0.00 C ATOM 938 O CYS A 59 3.499 0.526 7.722 1.00 0.00 O ATOM 939 CB CYS A 59 5.481 2.232 9.036 1.00 0.00 C ATOM 940 SG CYS A 59 5.617 3.419 7.677 1.00 0.00 S ATOM 0 H CYS A 59 7.327 1.568 7.290 1.00 0.00 H new ATOM 0 HA CYS A 59 5.699 0.106 9.331 1.00 0.00 H new ATOM 0 HB2 CYS A 59 4.488 2.286 9.482 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.197 2.477 9.821 1.00 0.00 H new ATOM 945 N ASN A 60 5.099 0.096 6.279 1.00 0.00 N ATOM 946 CA ASN A 60 4.109 -0.256 5.223 1.00 0.00 C ATOM 947 C ASN A 60 4.842 -0.796 3.994 1.00 0.00 C ATOM 948 O ASN A 60 4.173 -1.149 3.037 1.00 0.00 O ATOM 949 CB ASN A 60 3.319 0.996 4.836 1.00 0.00 C ATOM 950 CG ASN A 60 1.897 0.598 4.434 1.00 0.00 C ATOM 951 OD1 ASN A 60 1.480 0.843 3.221 1.00 0.00 O flip ATOM 952 ND2 ASN A 60 1.157 0.056 5.231 1.00 0.00 N flip ATOM 953 OXT ASN A 60 6.061 -0.848 4.031 1.00 0.00 O ATOM 0 H ASN A 60 6.078 0.024 6.000 1.00 0.00 H new ATOM 0 HA ASN A 60 3.427 -1.018 5.601 1.00 0.00 H new ATOM 0 HB2 ASN A 60 3.290 1.694 5.673 1.00 0.00 H new ATOM 0 HB3 ASN A 60 3.812 1.509 4.010 1.00 0.00 H new ATOM 0 HD21 ASN A 60 1.481 -0.136 6.179 1.00 0.00 H new ATOM 0 HD22 ASN A 60 0.212 -0.207 4.952 1.00 0.00 H new