USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 488 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 22 TYR OH : rot -134:sc= 1.09 USER MOD Set 1.2: A 51 TYR OH : rot 165:sc= 0.728 USER MOD Single : A 1 ARG N :NH3+ -155:sc= -0.127 (180deg=-0.873) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.287 F(o=-1.4,f=-0.29) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -133:sc= -0.0581 (180deg=-1.35!) USER MOD Single : A 24 MET CE :methyl 173:sc= -0.322 (180deg=-0.387) USER MOD Single : A 26 MET CE :methyl -178:sc= -1.95! (180deg=-1.98!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.152 K(o=-0.15,f=-1.6!) USER MOD Single : A 31 THR OG1 : rot 121:sc= 0.127 USER MOD Single : A 35 LYS NZ :NH3+ -106:sc= 0.42 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -2.26 K(o=-2.3,f=-7.1!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.189) USER MOD Single : A 55 ASN : amide:sc= -1.36! C(o=-1.4!,f=-1.1!) USER MOD Single : A 56 THR OG1 : rot -29:sc= -0.0723 USER MOD Single : A 60 ASN : amide:sc= -10.2! C(o=-10!,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.966 -6.817 6.954 1.00 0.00 N ATOM 2 CA ARG A 1 -10.755 -5.948 6.973 1.00 0.00 C ATOM 3 C ARG A 1 -10.263 -5.730 5.541 1.00 0.00 C ATOM 4 O ARG A 1 -10.021 -6.668 4.808 1.00 0.00 O ATOM 5 CB ARG A 1 -9.657 -6.624 7.796 1.00 0.00 C ATOM 6 CG ARG A 1 -10.148 -6.825 9.230 1.00 0.00 C ATOM 7 CD ARG A 1 -10.348 -5.464 9.898 1.00 0.00 C ATOM 8 NE ARG A 1 -9.231 -5.209 10.851 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.482 -5.020 12.117 1.00 0.00 C ATOM 10 NH1 ARG A 1 -10.142 -3.960 12.498 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.076 -5.889 13.001 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.537 -6.635 7.804 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.530 -6.607 6.106 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.676 -7.816 6.939 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.003 -4.986 7.421 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -9.394 -7.584 7.352 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.755 -6.012 7.791 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -11.085 -7.383 9.230 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -9.425 -7.415 9.793 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -10.383 -4.678 9.143 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -11.302 -5.442 10.425 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.269 -5.182 10.513 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -10.460 -3.281 11.806 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.339 -3.810 13.487 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -8.561 -6.718 12.703 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.273 -5.740 13.991 1.00 0.00 H new ATOM 27 N LYS A 2 -10.122 -4.499 5.135 1.00 0.00 N ATOM 28 CA LYS A 2 -9.654 -4.223 3.748 1.00 0.00 C ATOM 29 C LYS A 2 -8.684 -3.038 3.760 1.00 0.00 C ATOM 30 O LYS A 2 -8.205 -2.628 4.797 1.00 0.00 O ATOM 31 CB LYS A 2 -10.863 -3.894 2.875 1.00 0.00 C ATOM 32 CG LYS A 2 -11.448 -5.191 2.311 1.00 0.00 C ATOM 33 CD LYS A 2 -12.963 -5.202 2.521 1.00 0.00 C ATOM 34 CE LYS A 2 -13.418 -6.615 2.889 1.00 0.00 C ATOM 35 NZ LYS A 2 -14.860 -6.590 3.262 1.00 0.00 N ATOM 0 H LYS A 2 -10.310 -3.673 5.703 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.140 -5.097 3.349 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.616 -3.366 3.461 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.569 -3.230 2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.217 -5.275 1.249 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.996 -6.051 2.805 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.236 -4.503 3.312 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.469 -4.870 1.614 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.260 -7.290 2.048 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.823 -6.996 3.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.170 -7.550 3.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.997 -5.958 4.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.421 -6.244 2.457 1.00 0.00 H new ATOM 49 N CYS A 3 -8.393 -2.477 2.616 1.00 0.00 N ATOM 50 CA CYS A 3 -7.464 -1.317 2.574 1.00 0.00 C ATOM 51 C CYS A 3 -8.301 -0.042 2.470 1.00 0.00 C ATOM 52 O CYS A 3 -8.972 0.190 1.485 1.00 0.00 O ATOM 53 CB CYS A 3 -6.558 -1.445 1.344 1.00 0.00 C ATOM 54 SG CYS A 3 -4.826 -1.526 1.862 1.00 0.00 S ATOM 0 H CYS A 3 -8.759 -2.774 1.712 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.845 -1.285 3.471 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.820 -2.340 0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.709 -0.594 0.680 1.00 0.00 H new ATOM 59 N ASN A 4 -8.287 0.777 3.481 1.00 0.00 N ATOM 60 CA ASN A 4 -9.103 2.020 3.434 1.00 0.00 C ATOM 61 C ASN A 4 -8.374 3.096 2.632 1.00 0.00 C ATOM 62 O ASN A 4 -8.880 4.185 2.444 1.00 0.00 O ATOM 63 CB ASN A 4 -9.347 2.525 4.858 1.00 0.00 C ATOM 64 CG ASN A 4 -9.757 1.355 5.754 1.00 0.00 C ATOM 65 OD1 ASN A 4 -10.294 0.293 5.217 1.00 0.00 O flip ATOM 66 ND2 ASN A 4 -9.586 1.407 6.956 1.00 0.00 N flip ATOM 0 H ASN A 4 -7.748 0.641 4.336 1.00 0.00 H new ATOM 0 HA ASN A 4 -10.056 1.801 2.953 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -8.444 2.996 5.247 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.128 3.286 4.856 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -9.166 2.236 7.376 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -9.862 0.621 7.545 1.00 0.00 H new ATOM 73 N LYS A 5 -7.195 2.813 2.155 1.00 0.00 N ATOM 74 CA LYS A 5 -6.461 3.842 1.372 1.00 0.00 C ATOM 75 C LYS A 5 -5.430 3.187 0.452 1.00 0.00 C ATOM 76 O LYS A 5 -5.145 2.012 0.542 1.00 0.00 O ATOM 77 CB LYS A 5 -5.750 4.798 2.332 1.00 0.00 C ATOM 78 CG LYS A 5 -6.696 5.936 2.718 1.00 0.00 C ATOM 79 CD LYS A 5 -7.223 6.614 1.451 1.00 0.00 C ATOM 80 CE LYS A 5 -7.286 8.127 1.666 1.00 0.00 C ATOM 81 NZ LYS A 5 -8.677 8.606 1.429 1.00 0.00 N ATOM 0 H LYS A 5 -6.712 1.922 2.272 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.176 4.391 0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.428 4.261 3.224 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.853 5.201 1.862 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.526 5.548 3.308 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.174 6.662 3.341 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.574 6.383 0.606 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.213 6.230 1.206 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.973 8.374 2.680 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.596 8.630 0.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.720 9.635 1.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.959 8.383 0.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.324 8.135 2.093 1.00 0.00 H new ATOM 95 N LEU A 6 -4.872 3.966 -0.430 1.00 0.00 N ATOM 96 CA LEU A 6 -3.848 3.454 -1.384 1.00 0.00 C ATOM 97 C LEU A 6 -3.039 4.654 -1.869 1.00 0.00 C ATOM 98 O LEU A 6 -1.826 4.634 -1.929 1.00 0.00 O ATOM 99 CB LEU A 6 -4.546 2.791 -2.574 1.00 0.00 C ATOM 100 CG LEU A 6 -5.154 1.462 -2.131 1.00 0.00 C ATOM 101 CD1 LEU A 6 -6.621 1.672 -1.764 1.00 0.00 C ATOM 102 CD2 LEU A 6 -5.056 0.450 -3.275 1.00 0.00 C ATOM 0 H LEU A 6 -5.087 4.958 -0.533 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.201 2.719 -0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.324 3.447 -2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.833 2.626 -3.382 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.612 1.085 -1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.056 0.724 -1.448 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.693 2.394 -0.950 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.163 2.048 -2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.490 -0.499 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.599 0.827 -4.142 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.009 0.300 -3.540 1.00 0.00 H new ATOM 114 N VAL A 7 -3.732 5.706 -2.186 1.00 0.00 N ATOM 115 CA VAL A 7 -3.083 6.959 -2.647 1.00 0.00 C ATOM 116 C VAL A 7 -3.724 8.084 -1.801 1.00 0.00 C ATOM 117 O VAL A 7 -4.273 7.779 -0.761 1.00 0.00 O ATOM 118 CB VAL A 7 -3.328 7.125 -4.162 1.00 0.00 C ATOM 119 CG1 VAL A 7 -2.057 7.664 -4.827 1.00 0.00 C ATOM 120 CG2 VAL A 7 -3.648 5.766 -4.801 1.00 0.00 C ATOM 0 H VAL A 7 -4.750 5.751 -2.143 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.001 6.969 -2.514 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.163 7.811 -4.303 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.228 7.782 -5.897 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.800 8.630 -4.392 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.237 6.964 -4.666 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.819 5.898 -5.869 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.810 5.086 -4.648 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.543 5.349 -4.339 1.00 0.00 H new ATOM 130 N PRO A 8 -3.661 9.338 -2.203 1.00 0.00 N ATOM 131 CA PRO A 8 -4.261 10.411 -1.391 1.00 0.00 C ATOM 132 C PRO A 8 -5.791 10.385 -1.486 1.00 0.00 C ATOM 133 O PRO A 8 -6.481 10.837 -0.594 1.00 0.00 O ATOM 134 CB PRO A 8 -3.671 11.695 -1.979 1.00 0.00 C ATOM 135 CG PRO A 8 -3.209 11.346 -3.409 1.00 0.00 C ATOM 136 CD PRO A 8 -3.024 9.817 -3.450 1.00 0.00 C ATOM 0 HA PRO A 8 -4.042 10.311 -0.328 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.414 12.492 -1.995 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.835 12.050 -1.376 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.947 11.667 -4.144 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.276 11.856 -3.650 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.497 9.383 -4.331 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.969 9.545 -3.488 1.00 0.00 H new ATOM 144 N LEU A 9 -6.334 9.868 -2.557 1.00 0.00 N ATOM 145 CA LEU A 9 -7.816 9.832 -2.685 1.00 0.00 C ATOM 146 C LEU A 9 -8.286 8.450 -3.171 1.00 0.00 C ATOM 147 O LEU A 9 -9.238 8.345 -3.920 1.00 0.00 O ATOM 148 CB LEU A 9 -8.233 10.924 -3.676 1.00 0.00 C ATOM 149 CG LEU A 9 -8.156 10.412 -5.119 1.00 0.00 C ATOM 150 CD1 LEU A 9 -9.569 10.237 -5.678 1.00 0.00 C ATOM 151 CD2 LEU A 9 -7.397 11.431 -5.973 1.00 0.00 C ATOM 0 H LEU A 9 -5.817 9.472 -3.342 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.279 10.011 -1.715 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.249 11.252 -3.456 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.586 11.793 -3.559 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.638 9.453 -5.138 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.512 9.873 -6.704 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.115 9.518 -5.068 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.088 11.195 -5.661 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.339 11.073 -7.001 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.921 12.386 -5.951 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.390 11.560 -5.576 1.00 0.00 H new ATOM 163 N PHE A 10 -7.633 7.391 -2.764 1.00 0.00 N ATOM 164 CA PHE A 10 -8.067 6.037 -3.226 1.00 0.00 C ATOM 165 C PHE A 10 -8.308 5.101 -2.033 1.00 0.00 C ATOM 166 O PHE A 10 -7.931 5.382 -0.913 1.00 0.00 O ATOM 167 CB PHE A 10 -6.983 5.431 -4.115 1.00 0.00 C ATOM 168 CG PHE A 10 -6.882 6.210 -5.404 1.00 0.00 C ATOM 169 CD1 PHE A 10 -6.380 7.516 -5.394 1.00 0.00 C ATOM 170 CD2 PHE A 10 -7.291 5.626 -6.609 1.00 0.00 C ATOM 171 CE1 PHE A 10 -6.285 8.239 -6.590 1.00 0.00 C ATOM 172 CE2 PHE A 10 -7.197 6.350 -7.805 1.00 0.00 C ATOM 173 CZ PHE A 10 -6.694 7.655 -7.795 1.00 0.00 C ATOM 0 H PHE A 10 -6.827 7.404 -2.139 1.00 0.00 H new ATOM 0 HA PHE A 10 -8.998 6.148 -3.782 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.025 5.444 -3.596 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.216 4.388 -4.328 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.066 7.967 -4.464 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.679 4.618 -6.617 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.896 9.247 -6.583 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.513 5.900 -8.735 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.621 8.212 -8.717 1.00 0.00 H new ATOM 183 N TYR A 11 -8.931 3.979 -2.290 1.00 0.00 N ATOM 184 CA TYR A 11 -9.214 2.978 -1.216 1.00 0.00 C ATOM 185 C TYR A 11 -9.485 1.629 -1.893 1.00 0.00 C ATOM 186 O TYR A 11 -10.108 1.576 -2.935 1.00 0.00 O ATOM 187 CB TYR A 11 -10.446 3.410 -0.416 1.00 0.00 C ATOM 188 CG TYR A 11 -11.638 3.509 -1.339 1.00 0.00 C ATOM 189 CD1 TYR A 11 -12.277 2.345 -1.780 1.00 0.00 C ATOM 190 CD2 TYR A 11 -12.103 4.762 -1.749 1.00 0.00 C ATOM 191 CE1 TYR A 11 -13.383 2.435 -2.634 1.00 0.00 C ATOM 192 CE2 TYR A 11 -13.209 4.853 -2.603 1.00 0.00 C ATOM 193 CZ TYR A 11 -13.849 3.689 -3.045 1.00 0.00 C ATOM 194 OH TYR A 11 -14.939 3.779 -3.887 1.00 0.00 O ATOM 0 H TYR A 11 -9.262 3.709 -3.216 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.367 2.901 -0.534 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.647 2.691 0.379 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -10.263 4.372 0.063 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -11.917 1.378 -1.462 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.609 5.660 -1.407 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -13.876 1.537 -2.975 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.568 5.821 -2.921 1.00 0.00 H new ATOM 0 HH TYR A 11 -15.132 4.722 -4.073 1.00 0.00 H new ATOM 204 N LYS A 12 -9.019 0.538 -1.339 1.00 0.00 N ATOM 205 CA LYS A 12 -9.261 -0.775 -2.001 1.00 0.00 C ATOM 206 C LYS A 12 -9.924 -1.750 -1.029 1.00 0.00 C ATOM 207 O LYS A 12 -9.935 -1.547 0.169 1.00 0.00 O ATOM 208 CB LYS A 12 -7.927 -1.362 -2.467 1.00 0.00 C ATOM 209 CG LYS A 12 -7.894 -1.423 -3.996 1.00 0.00 C ATOM 210 CD LYS A 12 -8.397 -0.100 -4.580 1.00 0.00 C ATOM 211 CE LYS A 12 -9.795 -0.299 -5.168 1.00 0.00 C ATOM 212 NZ LYS A 12 -9.727 -0.217 -6.654 1.00 0.00 N ATOM 0 H LYS A 12 -8.489 0.501 -0.469 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.921 -0.620 -2.854 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.102 -0.751 -2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.793 -2.361 -2.051 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.878 -1.619 -4.339 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.515 -2.246 -4.350 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.423 0.665 -3.804 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.713 0.252 -5.352 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.194 -1.267 -4.865 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.475 0.461 -4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.678 -0.352 -7.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.364 0.716 -6.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.092 -0.958 -7.014 1.00 0.00 H new ATOM 226 N THR A 13 -10.470 -2.816 -1.547 1.00 0.00 N ATOM 227 CA THR A 13 -11.132 -3.822 -0.673 1.00 0.00 C ATOM 228 C THR A 13 -10.863 -5.225 -1.219 1.00 0.00 C ATOM 229 O THR A 13 -11.462 -5.651 -2.187 1.00 0.00 O ATOM 230 CB THR A 13 -12.641 -3.564 -0.645 1.00 0.00 C ATOM 231 OG1 THR A 13 -13.034 -2.929 -1.853 1.00 0.00 O ATOM 232 CG2 THR A 13 -12.988 -2.664 0.542 1.00 0.00 C ATOM 0 H THR A 13 -10.485 -3.033 -2.543 1.00 0.00 H new ATOM 0 HA THR A 13 -10.734 -3.742 0.338 1.00 0.00 H new ATOM 0 HB THR A 13 -13.168 -4.513 -0.543 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.000 -2.765 -1.837 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.063 -2.482 0.559 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.688 -3.153 1.469 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.461 -1.715 0.445 1.00 0.00 H new ATOM 240 N CYS A 14 -9.964 -5.947 -0.606 1.00 0.00 N ATOM 241 CA CYS A 14 -9.654 -7.322 -1.091 1.00 0.00 C ATOM 242 C CYS A 14 -10.738 -8.292 -0.609 1.00 0.00 C ATOM 243 O CYS A 14 -11.333 -8.087 0.432 1.00 0.00 O ATOM 244 CB CYS A 14 -8.297 -7.762 -0.539 1.00 0.00 C ATOM 245 SG CYS A 14 -6.977 -7.128 -1.604 1.00 0.00 S ATOM 0 H CYS A 14 -9.431 -5.644 0.209 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.623 -7.324 -2.181 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.168 -7.391 0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.248 -8.850 -0.490 1.00 0.00 H new ATOM 250 N PRO A 15 -10.959 -9.323 -1.383 1.00 0.00 N ATOM 251 CA PRO A 15 -11.964 -10.355 -1.069 1.00 0.00 C ATOM 252 C PRO A 15 -11.422 -11.326 -0.016 1.00 0.00 C ATOM 253 O PRO A 15 -11.831 -11.310 1.128 1.00 0.00 O ATOM 254 CB PRO A 15 -12.175 -11.068 -2.408 1.00 0.00 C ATOM 255 CG PRO A 15 -10.902 -10.805 -3.247 1.00 0.00 C ATOM 256 CD PRO A 15 -10.226 -9.557 -2.645 1.00 0.00 C ATOM 0 HA PRO A 15 -12.886 -9.944 -0.658 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.328 -12.137 -2.259 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -13.061 -10.687 -2.916 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.231 -11.663 -3.212 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -11.156 -10.641 -4.294 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.165 -9.727 -2.464 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -10.302 -8.700 -3.315 1.00 0.00 H new ATOM 264 N ALA A 16 -10.504 -12.172 -0.396 1.00 0.00 N ATOM 265 CA ALA A 16 -9.936 -13.145 0.580 1.00 0.00 C ATOM 266 C ALA A 16 -8.809 -13.935 -0.089 1.00 0.00 C ATOM 267 O ALA A 16 -8.712 -15.138 0.055 1.00 0.00 O ATOM 268 CB ALA A 16 -11.032 -14.109 1.038 1.00 0.00 C ATOM 0 H ALA A 16 -10.123 -12.232 -1.340 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.543 -12.608 1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.616 -14.820 1.752 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.836 -13.547 1.513 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.426 -14.648 0.176 1.00 0.00 H new ATOM 274 N GLY A 17 -7.957 -13.270 -0.819 1.00 0.00 N ATOM 275 CA GLY A 17 -6.838 -13.985 -1.495 1.00 0.00 C ATOM 276 C GLY A 17 -5.508 -13.564 -0.869 1.00 0.00 C ATOM 277 O GLY A 17 -4.583 -14.346 -0.773 1.00 0.00 O ATOM 0 H GLY A 17 -7.987 -12.263 -0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.971 -15.063 -1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.838 -13.757 -2.561 1.00 0.00 H new ATOM 281 N LYS A 18 -5.403 -12.336 -0.441 1.00 0.00 N ATOM 282 CA LYS A 18 -4.131 -11.870 0.178 1.00 0.00 C ATOM 283 C LYS A 18 -4.340 -11.661 1.680 1.00 0.00 C ATOM 284 O LYS A 18 -5.443 -11.430 2.135 1.00 0.00 O ATOM 285 CB LYS A 18 -3.701 -10.552 -0.470 1.00 0.00 C ATOM 286 CG LYS A 18 -2.658 -10.836 -1.553 1.00 0.00 C ATOM 287 CD LYS A 18 -3.304 -11.634 -2.687 1.00 0.00 C ATOM 288 CE LYS A 18 -4.189 -10.710 -3.524 1.00 0.00 C ATOM 289 NZ LYS A 18 -5.062 -11.528 -4.413 1.00 0.00 N ATOM 0 H LYS A 18 -6.143 -11.636 -0.493 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.355 -12.619 0.023 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.565 -10.048 -0.904 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.287 -9.882 0.283 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.253 -9.900 -1.938 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.823 -11.395 -1.131 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.534 -12.083 -3.314 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.898 -12.451 -2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.800 -10.085 -2.872 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.571 -10.039 -4.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.664 -10.899 -4.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.471 -12.106 -5.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.661 -12.150 -3.834 1.00 0.00 H new ATOM 303 N ASN A 19 -3.292 -11.745 2.452 1.00 0.00 N ATOM 304 CA ASN A 19 -3.435 -11.559 3.923 1.00 0.00 C ATOM 305 C ASN A 19 -2.767 -10.248 4.349 1.00 0.00 C ATOM 306 O ASN A 19 -2.528 -10.018 5.517 1.00 0.00 O ATOM 307 CB ASN A 19 -2.765 -12.725 4.651 1.00 0.00 C ATOM 308 CG ASN A 19 -3.437 -14.039 4.245 1.00 0.00 C ATOM 309 OD1 ASN A 19 -4.728 -14.070 4.064 1.00 0.00 O flip ATOM 310 ND2 ASN A 19 -2.778 -15.049 4.091 1.00 0.00 N flip ATOM 0 H ASN A 19 -2.344 -11.934 2.128 1.00 0.00 H new ATOM 0 HA ASN A 19 -4.494 -11.525 4.178 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.703 -12.757 4.407 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.840 -12.585 5.729 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.768 -15.026 4.232 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.235 -15.920 3.820 1.00 0.00 H new ATOM 317 N LEU A 20 -2.459 -9.386 3.417 1.00 0.00 N ATOM 318 CA LEU A 20 -1.807 -8.101 3.791 1.00 0.00 C ATOM 319 C LEU A 20 -2.226 -6.990 2.831 1.00 0.00 C ATOM 320 O LEU A 20 -3.024 -7.182 1.935 1.00 0.00 O ATOM 321 CB LEU A 20 -0.291 -8.260 3.733 1.00 0.00 C ATOM 322 CG LEU A 20 0.253 -8.442 5.147 1.00 0.00 C ATOM 323 CD1 LEU A 20 1.384 -9.468 5.122 1.00 0.00 C ATOM 324 CD2 LEU A 20 0.789 -7.105 5.663 1.00 0.00 C ATOM 0 H LEU A 20 -2.630 -9.516 2.420 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.117 -7.837 4.802 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.028 -9.119 3.117 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.160 -7.384 3.268 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.544 -8.791 5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.776 -9.602 6.130 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.004 -10.420 4.751 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.180 -9.116 4.467 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.178 -7.234 6.673 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.588 -6.756 5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.016 -6.371 5.675 1.00 0.00 H new ATOM 336 N CYS A 21 -1.672 -5.828 3.019 1.00 0.00 N ATOM 337 CA CYS A 21 -1.995 -4.670 2.140 1.00 0.00 C ATOM 338 C CYS A 21 -0.870 -3.650 2.310 1.00 0.00 C ATOM 339 O CYS A 21 -0.545 -3.269 3.417 1.00 0.00 O ATOM 340 CB CYS A 21 -3.337 -4.065 2.569 1.00 0.00 C ATOM 341 SG CYS A 21 -4.150 -3.291 1.145 1.00 0.00 S ATOM 0 H CYS A 21 -0.997 -5.627 3.757 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.078 -4.973 1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.978 -4.841 2.987 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.178 -3.326 3.354 1.00 0.00 H new ATOM 346 N TYR A 22 -0.241 -3.226 1.246 1.00 0.00 N ATOM 347 CA TYR A 22 0.885 -2.269 1.415 1.00 0.00 C ATOM 348 C TYR A 22 0.816 -1.143 0.392 1.00 0.00 C ATOM 349 O TYR A 22 0.476 -1.345 -0.759 1.00 0.00 O ATOM 350 CB TYR A 22 2.213 -3.018 1.242 1.00 0.00 C ATOM 351 CG TYR A 22 2.467 -3.277 -0.225 1.00 0.00 C ATOM 352 CD1 TYR A 22 1.623 -4.131 -0.944 1.00 0.00 C ATOM 353 CD2 TYR A 22 3.547 -2.658 -0.866 1.00 0.00 C ATOM 354 CE1 TYR A 22 1.859 -4.367 -2.303 1.00 0.00 C ATOM 355 CE2 TYR A 22 3.782 -2.894 -2.225 1.00 0.00 C ATOM 356 CZ TYR A 22 2.938 -3.748 -2.944 1.00 0.00 C ATOM 357 OH TYR A 22 3.171 -3.981 -4.284 1.00 0.00 O ATOM 0 H TYR A 22 -0.454 -3.496 0.286 1.00 0.00 H new ATOM 0 HA TYR A 22 0.815 -1.834 2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.029 -2.432 1.664 1.00 0.00 H new ATOM 0 HB3 TYR A 22 2.183 -3.961 1.787 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.789 -4.608 -0.450 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.198 -1.999 -0.312 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.208 -5.027 -2.857 1.00 0.00 H new ATOM 0 HE2 TYR A 22 4.615 -2.417 -2.719 1.00 0.00 H new ATOM 0 HH TYR A 22 4.124 -4.162 -4.424 1.00 0.00 H new ATOM 367 N LYS A 23 1.179 0.038 0.801 1.00 0.00 N ATOM 368 CA LYS A 23 1.184 1.180 -0.142 1.00 0.00 C ATOM 369 C LYS A 23 2.571 1.255 -0.778 1.00 0.00 C ATOM 370 O LYS A 23 3.569 1.451 -0.102 1.00 0.00 O ATOM 371 CB LYS A 23 0.882 2.477 0.612 1.00 0.00 C ATOM 372 CG LYS A 23 -0.175 2.207 1.685 1.00 0.00 C ATOM 373 CD LYS A 23 -0.374 3.462 2.535 1.00 0.00 C ATOM 374 CE LYS A 23 -1.628 4.203 2.066 1.00 0.00 C ATOM 375 NZ LYS A 23 -1.337 5.661 1.965 1.00 0.00 N ATOM 0 H LYS A 23 1.473 0.259 1.752 1.00 0.00 H new ATOM 0 HA LYS A 23 0.422 1.045 -0.910 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.792 2.864 1.071 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.526 3.239 -0.081 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.117 1.919 1.218 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.136 1.374 2.315 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.471 3.190 3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.497 4.112 2.453 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.950 3.818 1.098 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.447 4.033 2.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.100 6.200 2.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.435 5.869 2.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.273 5.934 0.963 1.00 0.00 H new ATOM 389 N MET A 24 2.642 1.070 -2.067 1.00 0.00 N ATOM 390 CA MET A 24 3.956 1.109 -2.761 1.00 0.00 C ATOM 391 C MET A 24 4.241 2.531 -3.239 1.00 0.00 C ATOM 392 O MET A 24 3.608 3.027 -4.153 1.00 0.00 O ATOM 393 CB MET A 24 3.914 0.172 -3.970 1.00 0.00 C ATOM 394 CG MET A 24 5.321 0.021 -4.549 1.00 0.00 C ATOM 395 SD MET A 24 5.225 -0.046 -6.355 1.00 0.00 S ATOM 396 CE MET A 24 5.591 1.698 -6.665 1.00 0.00 C ATOM 0 H MET A 24 1.840 0.892 -2.672 1.00 0.00 H new ATOM 0 HA MET A 24 4.740 0.793 -2.073 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.525 -0.802 -3.675 1.00 0.00 H new ATOM 0 HB3 MET A 24 3.238 0.569 -4.728 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.946 0.858 -4.238 1.00 0.00 H new ATOM 0 HG3 MET A 24 5.789 -0.886 -4.165 1.00 0.00 H new ATOM 0 HE1 MET A 24 5.706 1.861 -7.737 1.00 0.00 H new ATOM 0 HE2 MET A 24 4.773 2.314 -6.291 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.514 1.972 -6.155 1.00 0.00 H new ATOM 406 N PHE A 25 5.195 3.191 -2.637 1.00 0.00 N ATOM 407 CA PHE A 25 5.522 4.577 -3.073 1.00 0.00 C ATOM 408 C PHE A 25 6.941 4.607 -3.638 1.00 0.00 C ATOM 409 O PHE A 25 7.490 3.590 -4.015 1.00 0.00 O ATOM 410 CB PHE A 25 5.422 5.542 -1.889 1.00 0.00 C ATOM 411 CG PHE A 25 4.037 5.475 -1.285 1.00 0.00 C ATOM 412 CD1 PHE A 25 2.952 5.027 -2.050 1.00 0.00 C ATOM 413 CD2 PHE A 25 3.837 5.866 0.044 1.00 0.00 C ATOM 414 CE1 PHE A 25 1.673 4.967 -1.485 1.00 0.00 C ATOM 415 CE2 PHE A 25 2.558 5.807 0.607 1.00 0.00 C ATOM 416 CZ PHE A 25 1.475 5.358 -0.157 1.00 0.00 C ATOM 0 H PHE A 25 5.758 2.831 -1.866 1.00 0.00 H new ATOM 0 HA PHE A 25 4.812 4.886 -3.840 1.00 0.00 H new ATOM 0 HB2 PHE A 25 6.169 5.287 -1.137 1.00 0.00 H new ATOM 0 HB3 PHE A 25 5.636 6.559 -2.218 1.00 0.00 H new ATOM 0 HD1 PHE A 25 3.103 4.728 -3.077 1.00 0.00 H new ATOM 0 HD2 PHE A 25 4.671 6.214 0.635 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.838 4.618 -2.075 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.406 6.108 1.633 1.00 0.00 H new ATOM 0 HZ PHE A 25 0.488 5.313 0.278 1.00 0.00 H new ATOM 426 N MET A 26 7.544 5.763 -3.705 1.00 0.00 N ATOM 427 CA MET A 26 8.927 5.844 -4.254 1.00 0.00 C ATOM 428 C MET A 26 9.856 6.481 -3.223 1.00 0.00 C ATOM 429 O MET A 26 9.428 6.947 -2.186 1.00 0.00 O ATOM 430 CB MET A 26 8.922 6.696 -5.525 1.00 0.00 C ATOM 431 CG MET A 26 8.602 5.810 -6.732 1.00 0.00 C ATOM 432 SD MET A 26 9.434 6.467 -8.200 1.00 0.00 S ATOM 433 CE MET A 26 11.133 6.140 -7.667 1.00 0.00 C ATOM 0 H MET A 26 7.141 6.651 -3.405 1.00 0.00 H new ATOM 0 HA MET A 26 9.280 4.839 -4.487 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.183 7.492 -5.439 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.892 7.175 -5.659 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.929 4.787 -6.543 1.00 0.00 H new ATOM 0 HG3 MET A 26 7.525 5.776 -6.896 1.00 0.00 H new ATOM 0 HE1 MET A 26 11.828 6.506 -8.422 1.00 0.00 H new ATOM 0 HE2 MET A 26 11.322 6.650 -6.722 1.00 0.00 H new ATOM 0 HE3 MET A 26 11.273 5.067 -7.535 1.00 0.00 H new ATOM 443 N VAL A 27 11.130 6.507 -3.504 1.00 0.00 N ATOM 444 CA VAL A 27 12.096 7.117 -2.549 1.00 0.00 C ATOM 445 C VAL A 27 12.977 8.121 -3.295 1.00 0.00 C ATOM 446 O VAL A 27 13.968 8.596 -2.780 1.00 0.00 O ATOM 447 CB VAL A 27 12.973 6.021 -1.941 1.00 0.00 C ATOM 448 CG1 VAL A 27 14.052 6.657 -1.063 1.00 0.00 C ATOM 449 CG2 VAL A 27 12.107 5.090 -1.090 1.00 0.00 C ATOM 0 H VAL A 27 11.544 6.131 -4.357 1.00 0.00 H new ATOM 0 HA VAL A 27 11.552 7.628 -1.754 1.00 0.00 H new ATOM 0 HB VAL A 27 13.446 5.450 -2.740 1.00 0.00 H new ATOM 0 HG11 VAL A 27 14.676 5.875 -0.630 1.00 0.00 H new ATOM 0 HG12 VAL A 27 14.669 7.321 -1.668 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.580 7.229 -0.264 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.731 4.308 -0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.634 5.662 -0.292 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.338 4.636 -1.715 1.00 0.00 H new ATOM 459 N SER A 28 12.620 8.447 -4.509 1.00 0.00 N ATOM 460 CA SER A 28 13.434 9.419 -5.292 1.00 0.00 C ATOM 461 C SER A 28 13.220 10.831 -4.740 1.00 0.00 C ATOM 462 O SER A 28 13.808 11.784 -5.212 1.00 0.00 O ATOM 463 CB SER A 28 13.005 9.376 -6.759 1.00 0.00 C ATOM 464 OG SER A 28 14.159 9.261 -7.581 1.00 0.00 O ATOM 0 H SER A 28 11.799 8.081 -4.992 1.00 0.00 H new ATOM 0 HA SER A 28 14.489 9.155 -5.212 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.337 8.532 -6.930 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.450 10.279 -7.015 1.00 0.00 H new ATOM 0 HG SER A 28 13.888 9.231 -8.522 1.00 0.00 H new ATOM 470 N ASN A 29 12.383 10.973 -3.745 1.00 0.00 N ATOM 471 CA ASN A 29 12.130 12.320 -3.160 1.00 0.00 C ATOM 472 C ASN A 29 11.156 13.092 -4.053 1.00 0.00 C ATOM 473 O ASN A 29 11.255 14.294 -4.200 1.00 0.00 O ATOM 474 CB ASN A 29 13.447 13.092 -3.051 1.00 0.00 C ATOM 475 CG ASN A 29 13.490 13.845 -1.720 1.00 0.00 C ATOM 476 OD1 ASN A 29 12.469 14.064 -1.101 1.00 0.00 O ATOM 477 ND2 ASN A 29 14.638 14.253 -1.252 1.00 0.00 N ATOM 0 H ASN A 29 11.863 10.210 -3.312 1.00 0.00 H new ATOM 0 HA ASN A 29 11.697 12.205 -2.166 1.00 0.00 H new ATOM 0 HB2 ASN A 29 14.290 12.405 -3.119 1.00 0.00 H new ATOM 0 HB3 ASN A 29 13.539 13.793 -3.880 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.678 14.756 -0.366 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.496 14.069 -1.773 1.00 0.00 H new ATOM 484 N LEU A 30 10.214 12.412 -4.645 1.00 0.00 N ATOM 485 CA LEU A 30 9.231 13.110 -5.522 1.00 0.00 C ATOM 486 C LEU A 30 8.090 13.656 -4.663 1.00 0.00 C ATOM 487 O LEU A 30 7.969 14.848 -4.460 1.00 0.00 O ATOM 488 CB LEU A 30 8.671 12.124 -6.550 1.00 0.00 C ATOM 489 CG LEU A 30 9.824 11.379 -7.225 1.00 0.00 C ATOM 490 CD1 LEU A 30 9.290 10.583 -8.417 1.00 0.00 C ATOM 491 CD2 LEU A 30 10.866 12.388 -7.714 1.00 0.00 C ATOM 0 H LEU A 30 10.082 11.404 -4.560 1.00 0.00 H new ATOM 0 HA LEU A 30 9.723 13.932 -6.042 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.002 11.415 -6.062 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.082 12.656 -7.297 1.00 0.00 H new ATOM 0 HG LEU A 30 10.284 10.698 -6.509 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.112 10.052 -8.898 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.547 9.864 -8.071 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.830 11.264 -9.133 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.688 11.858 -8.195 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.405 13.069 -8.429 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.248 12.957 -6.866 1.00 0.00 H new ATOM 503 N THR A 31 7.254 12.794 -4.150 1.00 0.00 N ATOM 504 CA THR A 31 6.126 13.265 -3.301 1.00 0.00 C ATOM 505 C THR A 31 5.975 12.335 -2.096 1.00 0.00 C ATOM 506 O THR A 31 6.394 12.654 -1.002 1.00 0.00 O ATOM 507 CB THR A 31 4.833 13.260 -4.120 1.00 0.00 C ATOM 508 OG1 THR A 31 4.823 12.128 -4.977 1.00 0.00 O ATOM 509 CG2 THR A 31 4.752 14.536 -4.957 1.00 0.00 C ATOM 0 H THR A 31 7.305 11.784 -4.283 1.00 0.00 H new ATOM 0 HA THR A 31 6.329 14.278 -2.954 1.00 0.00 H new ATOM 0 HB THR A 31 3.976 13.215 -3.447 1.00 0.00 H new ATOM 0 HG1 THR A 31 4.040 11.573 -4.777 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.831 14.531 -5.540 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.760 15.404 -4.298 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.607 14.584 -5.631 1.00 0.00 H new ATOM 517 N VAL A 32 5.382 11.186 -2.294 1.00 0.00 N ATOM 518 CA VAL A 32 5.199 10.221 -1.171 1.00 0.00 C ATOM 519 C VAL A 32 4.109 9.207 -1.549 1.00 0.00 C ATOM 520 O VAL A 32 4.333 8.017 -1.500 1.00 0.00 O ATOM 521 CB VAL A 32 4.820 10.990 0.116 1.00 0.00 C ATOM 522 CG1 VAL A 32 3.709 10.268 0.892 1.00 0.00 C ATOM 523 CG2 VAL A 32 6.057 11.102 1.013 1.00 0.00 C ATOM 0 H VAL A 32 5.014 10.874 -3.193 1.00 0.00 H new ATOM 0 HA VAL A 32 6.127 9.681 -0.985 1.00 0.00 H new ATOM 0 HB VAL A 32 4.457 11.977 -0.169 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.466 10.834 1.791 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.822 10.185 0.264 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.050 9.271 1.172 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.799 11.643 1.923 1.00 0.00 H new ATOM 0 HG22 VAL A 32 6.410 10.104 1.272 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.844 11.639 0.483 1.00 0.00 H new ATOM 533 N PRO A 33 2.958 9.711 -1.913 1.00 0.00 N ATOM 534 CA PRO A 33 1.815 8.868 -2.303 1.00 0.00 C ATOM 535 C PRO A 33 2.000 8.346 -3.730 1.00 0.00 C ATOM 536 O PRO A 33 2.357 9.084 -4.627 1.00 0.00 O ATOM 537 CB PRO A 33 0.620 9.821 -2.218 1.00 0.00 C ATOM 538 CG PRO A 33 1.194 11.253 -2.341 1.00 0.00 C ATOM 539 CD PRO A 33 2.686 11.162 -1.969 1.00 0.00 C ATOM 0 HA PRO A 33 1.695 7.987 -1.672 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.095 9.619 -3.016 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.089 9.695 -1.274 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.070 11.635 -3.354 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.670 11.939 -1.676 1.00 0.00 H new ATOM 0 HD2 PRO A 33 3.312 11.656 -2.712 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.888 11.642 -1.011 1.00 0.00 H new ATOM 547 N VAL A 34 1.756 7.083 -3.950 1.00 0.00 N ATOM 548 CA VAL A 34 1.917 6.527 -5.321 1.00 0.00 C ATOM 549 C VAL A 34 0.839 5.472 -5.586 1.00 0.00 C ATOM 550 O VAL A 34 -0.064 5.683 -6.369 1.00 0.00 O ATOM 551 CB VAL A 34 3.299 5.895 -5.465 1.00 0.00 C ATOM 552 CG1 VAL A 34 3.572 5.600 -6.941 1.00 0.00 C ATOM 553 CG2 VAL A 34 4.361 6.863 -4.936 1.00 0.00 C ATOM 0 H VAL A 34 1.453 6.415 -3.241 1.00 0.00 H new ATOM 0 HA VAL A 34 1.814 7.335 -6.045 1.00 0.00 H new ATOM 0 HB VAL A 34 3.335 4.967 -4.894 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.559 5.149 -7.045 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.816 4.912 -7.320 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.536 6.529 -7.510 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.348 6.412 -5.039 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.325 7.791 -5.507 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.167 7.077 -3.885 1.00 0.00 H new ATOM 563 N LYS A 35 0.924 4.336 -4.946 1.00 0.00 N ATOM 564 CA LYS A 35 -0.103 3.283 -5.181 1.00 0.00 C ATOM 565 C LYS A 35 -0.134 2.305 -4.005 1.00 0.00 C ATOM 566 O LYS A 35 0.572 2.465 -3.031 1.00 0.00 O ATOM 567 CB LYS A 35 0.235 2.522 -6.463 1.00 0.00 C ATOM 568 CG LYS A 35 1.699 2.081 -6.422 1.00 0.00 C ATOM 569 CD LYS A 35 2.107 1.534 -7.791 1.00 0.00 C ATOM 570 CE LYS A 35 1.328 0.249 -8.079 1.00 0.00 C ATOM 571 NZ LYS A 35 2.217 -0.928 -7.871 1.00 0.00 N ATOM 0 H LYS A 35 1.654 4.094 -4.276 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.081 3.755 -5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.415 1.653 -6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.059 3.156 -7.332 1.00 0.00 H new ATOM 0 HG2 LYS A 35 2.336 2.923 -6.151 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.838 1.317 -5.657 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.907 2.275 -8.565 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.178 1.335 -7.810 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.460 0.183 -7.423 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.954 0.259 -9.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.487 -1.326 -8.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.072 -0.631 -7.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.714 -1.650 -7.316 1.00 0.00 H new ATOM 585 N ARG A 36 -0.960 1.297 -4.093 1.00 0.00 N ATOM 586 CA ARG A 36 -1.061 0.295 -2.993 1.00 0.00 C ATOM 587 C ARG A 36 -1.730 -0.969 -3.538 1.00 0.00 C ATOM 588 O ARG A 36 -2.416 -0.932 -4.540 1.00 0.00 O ATOM 589 CB ARG A 36 -1.900 0.884 -1.860 1.00 0.00 C ATOM 590 CG ARG A 36 -2.376 -0.228 -0.926 1.00 0.00 C ATOM 591 CD ARG A 36 -2.925 0.397 0.353 1.00 0.00 C ATOM 592 NE ARG A 36 -2.319 -0.276 1.536 1.00 0.00 N ATOM 593 CZ ARG A 36 -2.509 0.208 2.732 1.00 0.00 C ATOM 594 NH1 ARG A 36 -3.602 0.865 3.004 1.00 0.00 N ATOM 595 NH2 ARG A 36 -1.606 0.033 3.658 1.00 0.00 N ATOM 0 H ARG A 36 -1.575 1.124 -4.888 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.070 0.045 -2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.311 1.612 -1.301 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.758 1.416 -2.271 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.147 -0.825 -1.414 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.552 -0.901 -0.692 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.701 1.464 0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.010 0.298 0.382 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.755 -1.116 1.410 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.309 1.001 2.281 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.750 1.243 3.940 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.752 -0.482 3.446 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.755 0.412 4.593 1.00 0.00 H new ATOM 609 N GLY A 37 -1.541 -2.087 -2.893 1.00 0.00 N ATOM 610 CA GLY A 37 -2.176 -3.339 -3.392 1.00 0.00 C ATOM 611 C GLY A 37 -2.239 -4.372 -2.266 1.00 0.00 C ATOM 612 O GLY A 37 -1.779 -4.137 -1.168 1.00 0.00 O ATOM 0 H GLY A 37 -0.979 -2.188 -2.048 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.180 -3.127 -3.760 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.606 -3.737 -4.232 1.00 0.00 H new ATOM 616 N CYS A 38 -2.805 -5.517 -2.533 1.00 0.00 N ATOM 617 CA CYS A 38 -2.893 -6.564 -1.480 1.00 0.00 C ATOM 618 C CYS A 38 -1.548 -7.286 -1.378 1.00 0.00 C ATOM 619 O CYS A 38 -0.655 -7.066 -2.171 1.00 0.00 O ATOM 620 CB CYS A 38 -3.992 -7.565 -1.847 1.00 0.00 C ATOM 621 SG CYS A 38 -5.284 -7.531 -0.579 1.00 0.00 S ATOM 0 H CYS A 38 -3.209 -5.771 -3.434 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.133 -6.105 -0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.415 -7.316 -2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.573 -8.568 -1.928 1.00 0.00 H new ATOM 626 N ILE A 39 -1.390 -8.141 -0.404 1.00 0.00 N ATOM 627 CA ILE A 39 -0.095 -8.863 -0.256 1.00 0.00 C ATOM 628 C ILE A 39 -0.341 -10.213 0.427 1.00 0.00 C ATOM 629 O ILE A 39 -1.340 -10.416 1.085 1.00 0.00 O ATOM 630 CB ILE A 39 0.866 -7.997 0.581 1.00 0.00 C ATOM 631 CG1 ILE A 39 1.670 -7.090 -0.351 1.00 0.00 C ATOM 632 CG2 ILE A 39 1.842 -8.868 1.382 1.00 0.00 C ATOM 633 CD1 ILE A 39 2.697 -6.304 0.466 1.00 0.00 C ATOM 0 H ILE A 39 -2.099 -8.370 0.293 1.00 0.00 H new ATOM 0 HA ILE A 39 0.351 -9.045 -1.234 1.00 0.00 H new ATOM 0 HB ILE A 39 0.272 -7.405 1.277 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.174 -7.687 -1.112 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.003 -6.404 -0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.507 -8.229 1.963 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.282 -9.516 2.056 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.431 -9.478 0.697 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.271 -5.657 -0.197 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.182 -5.696 1.210 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.371 -6.998 0.968 1.00 0.00 H new ATOM 645 N ASP A 40 0.575 -11.130 0.280 1.00 0.00 N ATOM 646 CA ASP A 40 0.412 -12.463 0.923 1.00 0.00 C ATOM 647 C ASP A 40 1.508 -12.635 1.978 1.00 0.00 C ATOM 648 O ASP A 40 1.344 -13.339 2.955 1.00 0.00 O ATOM 649 CB ASP A 40 0.541 -13.560 -0.136 1.00 0.00 C ATOM 650 CG ASP A 40 0.277 -14.924 0.503 1.00 0.00 C ATOM 651 OD1 ASP A 40 1.195 -15.465 1.098 1.00 0.00 O ATOM 652 OD2 ASP A 40 -0.838 -15.404 0.387 1.00 0.00 O ATOM 0 H ASP A 40 1.432 -11.012 -0.260 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.569 -12.534 1.392 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.167 -13.383 -0.945 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.538 -13.540 -0.575 1.00 0.00 H new ATOM 657 N VAL A 41 2.621 -11.983 1.785 1.00 0.00 N ATOM 658 CA VAL A 41 3.737 -12.085 2.766 1.00 0.00 C ATOM 659 C VAL A 41 4.576 -10.807 2.695 1.00 0.00 C ATOM 660 O VAL A 41 4.942 -10.356 1.628 1.00 0.00 O ATOM 661 CB VAL A 41 4.613 -13.293 2.426 1.00 0.00 C ATOM 662 CG1 VAL A 41 5.374 -13.022 1.127 1.00 0.00 C ATOM 663 CG2 VAL A 41 5.611 -13.533 3.560 1.00 0.00 C ATOM 0 H VAL A 41 2.806 -11.380 0.984 1.00 0.00 H new ATOM 0 HA VAL A 41 3.334 -12.209 3.771 1.00 0.00 H new ATOM 0 HB VAL A 41 3.984 -14.175 2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.998 -13.882 0.885 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.664 -12.850 0.318 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.003 -12.141 1.251 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.236 -14.393 3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.240 -12.651 3.684 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.070 -13.726 4.486 1.00 0.00 H new ATOM 673 N CYS A 42 4.876 -10.212 3.816 1.00 0.00 N ATOM 674 CA CYS A 42 5.681 -8.958 3.798 1.00 0.00 C ATOM 675 C CYS A 42 7.049 -9.209 4.441 1.00 0.00 C ATOM 676 O CYS A 42 7.205 -9.067 5.637 1.00 0.00 O ATOM 677 CB CYS A 42 4.940 -7.874 4.582 1.00 0.00 C ATOM 678 SG CYS A 42 5.668 -6.258 4.219 1.00 0.00 S ATOM 0 H CYS A 42 4.599 -10.539 4.742 1.00 0.00 H new ATOM 0 HA CYS A 42 5.825 -8.634 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.883 -7.876 4.315 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.999 -8.079 5.651 1.00 0.00 H new ATOM 683 N PRO A 43 8.002 -9.568 3.620 1.00 0.00 N ATOM 684 CA PRO A 43 9.378 -9.843 4.071 1.00 0.00 C ATOM 685 C PRO A 43 10.134 -8.529 4.296 1.00 0.00 C ATOM 686 O PRO A 43 10.211 -8.027 5.399 1.00 0.00 O ATOM 687 CB PRO A 43 9.986 -10.628 2.905 1.00 0.00 C ATOM 688 CG PRO A 43 9.147 -10.272 1.654 1.00 0.00 C ATOM 689 CD PRO A 43 7.797 -9.736 2.166 1.00 0.00 C ATOM 0 HA PRO A 43 9.422 -10.387 5.014 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.032 -10.360 2.760 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.956 -11.700 3.101 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.656 -9.523 1.047 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.001 -11.149 1.023 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.537 -8.791 1.689 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.986 -10.433 1.956 1.00 0.00 H new ATOM 697 N LYS A 44 10.692 -7.971 3.256 1.00 0.00 N ATOM 698 CA LYS A 44 11.441 -6.692 3.407 1.00 0.00 C ATOM 699 C LYS A 44 11.021 -5.724 2.299 1.00 0.00 C ATOM 700 O LYS A 44 10.364 -6.100 1.350 1.00 0.00 O ATOM 701 CB LYS A 44 12.943 -6.966 3.302 1.00 0.00 C ATOM 702 CG LYS A 44 13.239 -7.685 1.984 1.00 0.00 C ATOM 703 CD LYS A 44 14.367 -6.960 1.250 1.00 0.00 C ATOM 704 CE LYS A 44 14.439 -7.456 -0.194 1.00 0.00 C ATOM 705 NZ LYS A 44 15.432 -8.562 -0.291 1.00 0.00 N ATOM 0 H LYS A 44 10.661 -8.346 2.308 1.00 0.00 H new ATOM 0 HA LYS A 44 11.219 -6.252 4.379 1.00 0.00 H new ATOM 0 HB2 LYS A 44 13.499 -6.030 3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 44 13.272 -7.576 4.143 1.00 0.00 H new ATOM 0 HG2 LYS A 44 13.523 -8.720 2.178 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.344 -7.711 1.362 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.194 -5.884 1.268 1.00 0.00 H new ATOM 0 HD3 LYS A 44 15.317 -7.138 1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.459 -7.804 -0.519 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.723 -6.639 -0.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.481 -8.899 -1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 16.367 -8.215 0.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.142 -9.344 0.330 1.00 0.00 H new ATOM 719 N ASN A 45 11.394 -4.479 2.412 1.00 0.00 N ATOM 720 CA ASN A 45 11.012 -3.490 1.365 1.00 0.00 C ATOM 721 C ASN A 45 12.195 -3.264 0.420 1.00 0.00 C ATOM 722 O ASN A 45 13.264 -3.809 0.607 1.00 0.00 O ATOM 723 CB ASN A 45 10.629 -2.164 2.028 1.00 0.00 C ATOM 724 CG ASN A 45 9.590 -2.421 3.122 1.00 0.00 C ATOM 725 OD1 ASN A 45 8.545 -2.987 2.864 1.00 0.00 O ATOM 726 ND2 ASN A 45 9.834 -2.027 4.342 1.00 0.00 N ATOM 0 H ASN A 45 11.946 -4.104 3.183 1.00 0.00 H new ATOM 0 HA ASN A 45 10.162 -3.872 0.799 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.513 -1.690 2.455 1.00 0.00 H new ATOM 0 HB3 ASN A 45 10.227 -1.476 1.284 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.148 -2.194 5.079 1.00 0.00 H new ATOM 0 HD22 ASN A 45 10.710 -1.552 4.559 1.00 0.00 H new ATOM 733 N SER A 46 12.013 -2.463 -0.596 1.00 0.00 N ATOM 734 CA SER A 46 13.127 -2.204 -1.549 1.00 0.00 C ATOM 735 C SER A 46 13.780 -0.862 -1.216 1.00 0.00 C ATOM 736 O SER A 46 13.358 -0.160 -0.319 1.00 0.00 O ATOM 737 CB SER A 46 12.578 -2.165 -2.976 1.00 0.00 C ATOM 738 OG SER A 46 13.403 -2.958 -3.819 1.00 0.00 O ATOM 0 H SER A 46 11.141 -1.978 -0.806 1.00 0.00 H new ATOM 0 HA SER A 46 13.868 -2.999 -1.467 1.00 0.00 H new ATOM 0 HB2 SER A 46 11.554 -2.539 -2.994 1.00 0.00 H new ATOM 0 HB3 SER A 46 12.549 -1.138 -3.339 1.00 0.00 H new ATOM 0 HG SER A 46 13.053 -2.936 -4.734 1.00 0.00 H new ATOM 744 N ALA A 47 14.810 -0.499 -1.931 1.00 0.00 N ATOM 745 CA ALA A 47 15.490 0.798 -1.653 1.00 0.00 C ATOM 746 C ALA A 47 15.007 1.854 -2.650 1.00 0.00 C ATOM 747 O ALA A 47 15.565 2.929 -2.749 1.00 0.00 O ATOM 748 CB ALA A 47 17.003 0.621 -1.790 1.00 0.00 C ATOM 0 H ALA A 47 15.210 -1.044 -2.695 1.00 0.00 H new ATOM 0 HA ALA A 47 15.252 1.121 -0.640 1.00 0.00 H new ATOM 0 HB1 ALA A 47 17.500 1.569 -1.587 1.00 0.00 H new ATOM 0 HB2 ALA A 47 17.347 -0.129 -1.078 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.241 0.296 -2.803 1.00 0.00 H new ATOM 754 N LEU A 48 13.975 1.557 -3.392 1.00 0.00 N ATOM 755 CA LEU A 48 13.460 2.544 -4.383 1.00 0.00 C ATOM 756 C LEU A 48 11.930 2.578 -4.331 1.00 0.00 C ATOM 757 O LEU A 48 11.289 3.248 -5.116 1.00 0.00 O ATOM 758 CB LEU A 48 13.913 2.139 -5.786 1.00 0.00 C ATOM 759 CG LEU A 48 13.893 0.615 -5.908 1.00 0.00 C ATOM 760 CD1 LEU A 48 13.657 0.223 -7.366 1.00 0.00 C ATOM 761 CD2 LEU A 48 15.237 0.050 -5.440 1.00 0.00 C ATOM 0 H LEU A 48 13.466 0.674 -3.355 1.00 0.00 H new ATOM 0 HA LEU A 48 13.851 3.533 -4.144 1.00 0.00 H new ATOM 0 HB2 LEU A 48 13.256 2.583 -6.534 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.917 2.517 -5.979 1.00 0.00 H new ATOM 0 HG LEU A 48 13.092 0.211 -5.289 1.00 0.00 H new ATOM 0 HD11 LEU A 48 13.643 -0.863 -7.453 1.00 0.00 H new ATOM 0 HD12 LEU A 48 12.701 0.626 -7.701 1.00 0.00 H new ATOM 0 HD13 LEU A 48 14.458 0.626 -7.985 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.225 -1.037 -5.526 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.037 0.454 -6.060 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.407 0.330 -4.400 1.00 0.00 H new ATOM 773 N VAL A 49 11.339 1.862 -3.414 1.00 0.00 N ATOM 774 CA VAL A 49 9.852 1.857 -3.315 1.00 0.00 C ATOM 775 C VAL A 49 9.438 1.736 -1.849 1.00 0.00 C ATOM 776 O VAL A 49 9.892 0.862 -1.139 1.00 0.00 O ATOM 777 CB VAL A 49 9.290 0.662 -4.091 1.00 0.00 C ATOM 778 CG1 VAL A 49 9.628 0.807 -5.574 1.00 0.00 C ATOM 779 CG2 VAL A 49 9.908 -0.630 -3.552 1.00 0.00 C ATOM 0 H VAL A 49 11.822 1.280 -2.729 1.00 0.00 H new ATOM 0 HA VAL A 49 9.462 2.785 -3.734 1.00 0.00 H new ATOM 0 HB VAL A 49 8.207 0.628 -3.969 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.227 -0.045 -6.124 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.188 1.727 -5.959 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.710 0.842 -5.699 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.509 -1.482 -4.103 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.991 -0.594 -3.674 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.665 -0.736 -2.495 1.00 0.00 H new ATOM 789 N LYS A 50 8.572 2.598 -1.389 1.00 0.00 N ATOM 790 CA LYS A 50 8.133 2.509 0.029 1.00 0.00 C ATOM 791 C LYS A 50 7.079 1.409 0.151 1.00 0.00 C ATOM 792 O LYS A 50 5.919 1.608 -0.151 1.00 0.00 O ATOM 793 CB LYS A 50 7.532 3.842 0.475 1.00 0.00 C ATOM 794 CG LYS A 50 8.427 4.991 0.007 1.00 0.00 C ATOM 795 CD LYS A 50 9.166 5.581 1.209 1.00 0.00 C ATOM 796 CE LYS A 50 8.576 6.950 1.552 1.00 0.00 C ATOM 797 NZ LYS A 50 7.132 6.799 1.890 1.00 0.00 N ATOM 0 H LYS A 50 8.153 3.354 -1.931 1.00 0.00 H new ATOM 0 HA LYS A 50 8.990 2.278 0.662 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.530 3.957 0.062 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.434 3.863 1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.142 4.631 -0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.826 5.760 -0.478 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.081 4.912 2.065 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.228 5.677 0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.113 7.389 2.393 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.694 7.630 0.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.815 7.625 2.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.576 6.729 1.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.996 5.937 2.456 1.00 0.00 H new ATOM 811 N TYR A 51 7.481 0.247 0.583 1.00 0.00 N ATOM 812 CA TYR A 51 6.518 -0.880 0.720 1.00 0.00 C ATOM 813 C TYR A 51 5.898 -0.852 2.120 1.00 0.00 C ATOM 814 O TYR A 51 6.289 -1.604 2.990 1.00 0.00 O ATOM 815 CB TYR A 51 7.267 -2.201 0.531 1.00 0.00 C ATOM 816 CG TYR A 51 6.913 -2.812 -0.803 1.00 0.00 C ATOM 817 CD1 TYR A 51 7.208 -2.130 -1.990 1.00 0.00 C ATOM 818 CD2 TYR A 51 6.297 -4.068 -0.852 1.00 0.00 C ATOM 819 CE1 TYR A 51 6.885 -2.707 -3.225 1.00 0.00 C ATOM 820 CE2 TYR A 51 5.975 -4.643 -2.086 1.00 0.00 C ATOM 821 CZ TYR A 51 6.268 -3.963 -3.273 1.00 0.00 C ATOM 822 OH TYR A 51 5.951 -4.531 -4.489 1.00 0.00 O ATOM 0 H TYR A 51 8.441 0.028 0.849 1.00 0.00 H new ATOM 0 HA TYR A 51 5.733 -0.786 -0.030 1.00 0.00 H new ATOM 0 HB2 TYR A 51 8.342 -2.030 0.587 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.011 -2.891 1.335 1.00 0.00 H new ATOM 0 HD1 TYR A 51 7.684 -1.161 -1.953 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.070 -4.594 0.064 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.112 -2.182 -4.141 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.500 -5.612 -2.122 1.00 0.00 H new ATOM 0 HH TYR A 51 5.756 -5.483 -4.364 1.00 0.00 H new ATOM 832 N VAL A 52 4.941 0.005 2.353 1.00 0.00 N ATOM 833 CA VAL A 52 4.324 0.054 3.713 1.00 0.00 C ATOM 834 C VAL A 52 3.199 -0.982 3.803 1.00 0.00 C ATOM 835 O VAL A 52 2.045 -0.675 3.587 1.00 0.00 O ATOM 836 CB VAL A 52 3.762 1.454 3.976 1.00 0.00 C ATOM 837 CG1 VAL A 52 4.890 2.482 3.882 1.00 0.00 C ATOM 838 CG2 VAL A 52 2.691 1.779 2.934 1.00 0.00 C ATOM 0 H VAL A 52 4.563 0.665 1.673 1.00 0.00 H new ATOM 0 HA VAL A 52 5.083 -0.172 4.462 1.00 0.00 H new ATOM 0 HB VAL A 52 3.321 1.486 4.972 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.490 3.479 4.069 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.654 2.252 4.624 1.00 0.00 H new ATOM 0 HG13 VAL A 52 5.330 2.449 2.885 1.00 0.00 H new ATOM 0 HG21 VAL A 52 2.291 2.776 3.122 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.131 1.746 1.937 1.00 0.00 H new ATOM 0 HG23 VAL A 52 1.886 1.047 2.999 1.00 0.00 H new ATOM 848 N CYS A 53 3.532 -2.208 4.117 1.00 0.00 N ATOM 849 CA CYS A 53 2.489 -3.276 4.215 1.00 0.00 C ATOM 850 C CYS A 53 1.872 -3.287 5.615 1.00 0.00 C ATOM 851 O CYS A 53 2.425 -2.749 6.554 1.00 0.00 O ATOM 852 CB CYS A 53 3.129 -4.637 3.933 1.00 0.00 C ATOM 853 SG CYS A 53 4.441 -4.945 5.142 1.00 0.00 S ATOM 0 H CYS A 53 4.485 -2.517 4.311 1.00 0.00 H new ATOM 0 HA CYS A 53 1.706 -3.075 3.484 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.377 -5.424 3.988 1.00 0.00 H new ATOM 0 HB3 CYS A 53 3.538 -4.657 2.923 1.00 0.00 H new ATOM 858 N CYS A 54 0.724 -3.901 5.759 1.00 0.00 N ATOM 859 CA CYS A 54 0.070 -3.952 7.095 1.00 0.00 C ATOM 860 C CYS A 54 -0.987 -5.054 7.121 1.00 0.00 C ATOM 861 O CYS A 54 -1.298 -5.670 6.114 1.00 0.00 O ATOM 862 CB CYS A 54 -0.618 -2.619 7.395 1.00 0.00 C ATOM 863 SG CYS A 54 -1.902 -2.314 6.155 1.00 0.00 S ATOM 0 H CYS A 54 0.215 -4.367 5.008 1.00 0.00 H new ATOM 0 HA CYS A 54 0.837 -4.153 7.843 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -1.057 -2.640 8.392 1.00 0.00 H new ATOM 0 HB3 CYS A 54 0.112 -1.810 7.385 1.00 0.00 H new ATOM 868 N ASN A 55 -1.559 -5.273 8.271 1.00 0.00 N ATOM 869 CA ASN A 55 -2.625 -6.297 8.415 1.00 0.00 C ATOM 870 C ASN A 55 -3.723 -5.714 9.323 1.00 0.00 C ATOM 871 O ASN A 55 -4.601 -6.415 9.788 1.00 0.00 O ATOM 872 CB ASN A 55 -2.007 -7.588 9.005 1.00 0.00 C ATOM 873 CG ASN A 55 -2.663 -7.974 10.340 1.00 0.00 C ATOM 874 OD1 ASN A 55 -2.224 -7.548 11.390 1.00 0.00 O ATOM 875 ND2 ASN A 55 -3.698 -8.767 10.337 1.00 0.00 N ATOM 0 H ASN A 55 -1.327 -4.776 9.131 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.069 -6.555 7.454 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -2.123 -8.405 8.293 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -0.937 -7.444 9.154 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -4.141 -9.031 11.217 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -4.065 -9.123 9.455 1.00 0.00 H new ATOM 882 N THR A 56 -3.668 -4.429 9.583 1.00 0.00 N ATOM 883 CA THR A 56 -4.690 -3.794 10.468 1.00 0.00 C ATOM 884 C THR A 56 -5.998 -3.551 9.699 1.00 0.00 C ATOM 885 O THR A 56 -6.385 -4.331 8.850 1.00 0.00 O ATOM 886 CB THR A 56 -4.143 -2.461 10.984 1.00 0.00 C ATOM 887 OG1 THR A 56 -4.070 -1.533 9.911 1.00 0.00 O ATOM 888 CG2 THR A 56 -2.747 -2.673 11.574 1.00 0.00 C ATOM 0 H THR A 56 -2.958 -3.794 9.219 1.00 0.00 H new ATOM 0 HA THR A 56 -4.901 -4.462 11.303 1.00 0.00 H new ATOM 0 HB THR A 56 -4.806 -2.072 11.757 1.00 0.00 H new ATOM 0 HG1 THR A 56 -3.919 -2.015 9.071 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.359 -1.723 11.941 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.804 -3.384 12.398 1.00 0.00 H new ATOM 0 HG23 THR A 56 -2.082 -3.063 10.804 1.00 0.00 H new ATOM 896 N ASP A 57 -6.695 -2.488 10.014 1.00 0.00 N ATOM 897 CA ASP A 57 -7.995 -2.199 9.333 1.00 0.00 C ATOM 898 C ASP A 57 -7.782 -1.842 7.857 1.00 0.00 C ATOM 899 O ASP A 57 -8.611 -2.136 7.021 1.00 0.00 O ATOM 900 CB ASP A 57 -8.682 -1.027 10.036 1.00 0.00 C ATOM 901 CG ASP A 57 -8.869 -1.356 11.518 1.00 0.00 C ATOM 902 OD1 ASP A 57 -8.070 -2.115 12.042 1.00 0.00 O ATOM 903 OD2 ASP A 57 -9.810 -0.844 12.103 1.00 0.00 O ATOM 0 H ASP A 57 -6.418 -1.804 10.718 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.615 -3.094 9.386 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.083 -0.123 9.927 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -9.648 -0.828 9.573 1.00 0.00 H new ATOM 908 N ARG A 58 -6.692 -1.205 7.526 1.00 0.00 N ATOM 909 CA ARG A 58 -6.455 -0.830 6.109 1.00 0.00 C ATOM 910 C ARG A 58 -5.726 -1.968 5.399 1.00 0.00 C ATOM 911 O ARG A 58 -4.914 -1.747 4.530 1.00 0.00 O ATOM 912 CB ARG A 58 -5.598 0.436 6.053 1.00 0.00 C ATOM 913 CG ARG A 58 -5.979 1.364 7.208 1.00 0.00 C ATOM 914 CD ARG A 58 -4.920 1.271 8.308 1.00 0.00 C ATOM 915 NE ARG A 58 -5.524 1.660 9.614 1.00 0.00 N ATOM 916 CZ ARG A 58 -5.028 2.660 10.290 1.00 0.00 C ATOM 917 NH1 ARG A 58 -5.088 3.870 9.805 1.00 0.00 N ATOM 918 NH2 ARG A 58 -4.473 2.450 11.453 1.00 0.00 N ATOM 0 H ARG A 58 -5.957 -0.929 8.178 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.410 -0.645 5.617 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.541 0.175 6.116 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -5.745 0.945 5.100 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.060 2.391 6.852 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -6.956 1.087 7.604 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.528 0.256 8.365 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -4.080 1.925 8.075 1.00 0.00 H new ATOM 0 HE ARG A 58 -6.325 1.145 9.979 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.523 4.035 8.897 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.700 4.651 10.334 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -4.427 1.505 11.833 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -4.085 3.231 11.982 1.00 0.00 H new ATOM 932 N CYS A 59 -6.007 -3.186 5.767 1.00 0.00 N ATOM 933 CA CYS A 59 -5.337 -4.343 5.109 1.00 0.00 C ATOM 934 C CYS A 59 -6.156 -5.604 5.385 1.00 0.00 C ATOM 935 O CYS A 59 -6.969 -6.020 4.583 1.00 0.00 O ATOM 936 CB CYS A 59 -3.909 -4.526 5.652 1.00 0.00 C ATOM 937 SG CYS A 59 -3.533 -3.257 6.888 1.00 0.00 S ATOM 0 H CYS A 59 -6.674 -3.432 6.498 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.274 -4.159 4.037 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.807 -5.516 6.096 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.192 -4.468 4.833 1.00 0.00 H new ATOM 942 N ASN A 60 -5.954 -6.207 6.522 1.00 0.00 N ATOM 943 CA ASN A 60 -6.723 -7.439 6.873 1.00 0.00 C ATOM 944 C ASN A 60 -6.722 -7.615 8.392 1.00 0.00 C ATOM 945 O ASN A 60 -6.824 -6.616 9.086 1.00 0.00 O ATOM 946 CB ASN A 60 -6.092 -8.681 6.222 1.00 0.00 C ATOM 947 CG ASN A 60 -4.871 -8.287 5.389 1.00 0.00 C ATOM 948 OD1 ASN A 60 -3.824 -7.994 5.928 1.00 0.00 O ATOM 949 ND2 ASN A 60 -4.965 -8.267 4.087 1.00 0.00 N ATOM 950 OXT ASN A 60 -6.620 -8.747 8.837 1.00 0.00 O ATOM 0 H ASN A 60 -5.286 -5.900 7.229 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.743 -7.331 6.504 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.799 -9.394 6.993 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.826 -9.180 5.589 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -4.158 -8.005 3.521 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -5.846 -8.514 3.635 1.00 0.00 H new TER 957 ASN A 60