USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 487 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+ -126:sc= -0.429 (180deg=-2.62!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00392) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : 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 : amide:sc= -0.647 K(o=-0.65,f=-3) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 169:sc= -0.0254 (180deg=-0.173) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.00034) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0603) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0102 USER MOD Single : A 46 SER OG : rot -34:sc= 1.58 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 53:sc= 0.859 USER MOD Single : A 55 ASN : amide:sc= 0.124 K(o=0.12,f=-6!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.404 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -3.46! C(o=-3.5!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.547 14.541 -5.142 1.00 0.00 N ATOM 2 CA LEU A 1 2.629 13.862 -4.242 1.00 0.00 C ATOM 3 C LEU A 1 1.778 12.872 -5.040 1.00 0.00 C ATOM 4 O LEU A 1 0.562 13.031 -5.137 1.00 0.00 O ATOM 5 CB LEU A 1 1.807 14.880 -3.449 1.00 0.00 C ATOM 6 CG LEU A 1 2.507 15.516 -2.246 1.00 0.00 C ATOM 7 CD1 LEU A 1 3.165 14.450 -1.368 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.505 16.585 -2.695 1.00 0.00 C ATOM 0 H1 LEU A 1 4.520 14.438 -4.789 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.477 14.121 -6.091 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.302 15.551 -5.191 1.00 0.00 H new ATOM 0 HA LEU A 1 3.180 13.283 -3.500 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.499 15.676 -4.127 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.899 14.390 -3.098 1.00 0.00 H new ATOM 0 HG LEU A 1 1.753 16.015 -1.636 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.655 14.929 -0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.405 13.758 -1.004 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.904 13.902 -1.953 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.989 17.021 -1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.259 16.132 -3.338 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.979 17.365 -3.246 1.00 0.00 H new ATOM 20 N LYS A 2 2.451 11.873 -5.592 1.00 0.00 N ATOM 21 CA LYS A 2 1.772 10.858 -6.379 1.00 0.00 C ATOM 22 C LYS A 2 2.090 9.476 -5.804 1.00 0.00 C ATOM 23 O LYS A 2 3.221 9.214 -5.397 1.00 0.00 O ATOM 24 CB LYS A 2 2.124 11.003 -7.860 1.00 0.00 C ATOM 25 CG LYS A 2 3.578 10.603 -8.120 1.00 0.00 C ATOM 26 CD LYS A 2 3.956 10.829 -9.585 1.00 0.00 C ATOM 27 CE LYS A 2 3.369 9.734 -10.478 1.00 0.00 C ATOM 28 NZ LYS A 2 3.860 9.879 -11.867 1.00 0.00 N ATOM 0 H LYS A 2 3.460 11.745 -5.510 1.00 0.00 H new ATOM 0 HA LYS A 2 0.692 10.989 -6.318 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.459 10.380 -8.458 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.965 12.034 -8.176 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.239 11.184 -7.477 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.722 9.554 -7.861 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.593 11.803 -9.912 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.041 10.843 -9.686 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.644 8.753 -10.089 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.280 9.789 -10.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.452 9.128 -12.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.576 10.807 -12.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.897 9.804 -11.878 1.00 0.00 H new ATOM 42 N CYS A 3 1.072 8.628 -5.788 1.00 0.00 N ATOM 43 CA CYS A 3 1.229 7.280 -5.269 1.00 0.00 C ATOM 44 C CYS A 3 0.507 6.316 -6.213 1.00 0.00 C ATOM 45 O CYS A 3 -0.242 6.743 -7.090 1.00 0.00 O ATOM 46 CB CYS A 3 0.716 7.164 -3.832 1.00 0.00 C ATOM 47 SG CYS A 3 0.923 8.673 -2.819 1.00 0.00 S ATOM 0 H CYS A 3 0.135 8.848 -6.126 1.00 0.00 H new ATOM 0 HA CYS A 3 2.288 7.023 -5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.342 6.904 -3.859 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.234 6.340 -3.341 1.00 0.00 H new ATOM 52 N LYS A 4 0.757 5.032 -6.000 1.00 0.00 N ATOM 53 CA LYS A 4 0.140 4.003 -6.820 1.00 0.00 C ATOM 54 C LYS A 4 -1.169 3.554 -6.168 1.00 0.00 C ATOM 55 O LYS A 4 -1.354 3.715 -4.963 1.00 0.00 O ATOM 56 CB LYS A 4 1.124 2.860 -7.075 1.00 0.00 C ATOM 57 CG LYS A 4 2.184 3.267 -8.101 1.00 0.00 C ATOM 58 CD LYS A 4 1.753 2.881 -9.517 1.00 0.00 C ATOM 59 CE LYS A 4 2.773 3.362 -10.551 1.00 0.00 C ATOM 60 NZ LYS A 4 3.990 2.520 -10.509 1.00 0.00 N ATOM 0 H LYS A 4 1.378 4.681 -5.271 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.113 4.400 -7.803 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.608 2.576 -6.140 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.584 1.984 -7.433 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.352 4.343 -8.049 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.132 2.785 -7.861 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.643 1.799 -9.585 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.777 3.315 -9.735 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.333 3.327 -11.548 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.036 4.402 -10.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.658 2.839 -11.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.436 2.601 -9.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.732 1.528 -10.685 1.00 0.00 H new ATOM 74 N LYS A 5 -2.044 2.999 -6.994 1.00 0.00 N ATOM 75 CA LYS A 5 -3.331 2.525 -6.513 1.00 0.00 C ATOM 76 C LYS A 5 -3.201 1.065 -6.076 1.00 0.00 C ATOM 77 O LYS A 5 -2.091 0.553 -5.929 1.00 0.00 O ATOM 78 CB LYS A 5 -4.415 2.758 -7.567 1.00 0.00 C ATOM 79 CG LYS A 5 -4.532 4.243 -7.916 1.00 0.00 C ATOM 80 CD LYS A 5 -5.986 4.627 -8.198 1.00 0.00 C ATOM 81 CE LYS A 5 -6.454 4.055 -9.537 1.00 0.00 C ATOM 82 NZ LYS A 5 -7.898 4.310 -9.733 1.00 0.00 N ATOM 0 H LYS A 5 -1.887 2.867 -7.993 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.644 3.093 -5.637 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.182 2.187 -8.466 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.372 2.392 -7.196 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.146 4.845 -7.093 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.918 4.465 -8.789 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.626 4.257 -7.397 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.084 5.713 -8.208 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.885 4.506 -10.350 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.260 2.983 -9.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.199 3.915 -10.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.437 3.859 -8.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.074 5.335 -9.724 1.00 0.00 H new ATOM 96 N LEU A 6 -4.349 0.435 -5.880 1.00 0.00 N ATOM 97 CA LEU A 6 -4.378 -0.957 -5.462 1.00 0.00 C ATOM 98 C LEU A 6 -3.489 -1.783 -6.394 1.00 0.00 C ATOM 99 O LEU A 6 -2.762 -2.666 -5.942 1.00 0.00 O ATOM 100 CB LEU A 6 -5.820 -1.462 -5.381 1.00 0.00 C ATOM 101 CG LEU A 6 -6.797 -0.579 -4.603 1.00 0.00 C ATOM 102 CD1 LEU A 6 -7.790 0.103 -5.546 1.00 0.00 C ATOM 103 CD2 LEU A 6 -7.504 -1.377 -3.506 1.00 0.00 C ATOM 0 H LEU A 6 -5.267 0.862 -6.003 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.971 -1.061 -4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.199 -1.583 -6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.812 -2.451 -4.924 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.227 0.209 -4.111 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.473 0.725 -4.967 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.247 0.725 -6.258 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.358 -0.655 -6.086 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.193 -0.725 -2.968 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.059 -2.200 -3.955 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.764 -1.775 -2.811 1.00 0.00 H new ATOM 115 N VAL A 7 -3.575 -1.465 -7.677 1.00 0.00 N ATOM 116 CA VAL A 7 -2.787 -2.167 -8.677 1.00 0.00 C ATOM 117 C VAL A 7 -1.564 -1.323 -9.040 1.00 0.00 C ATOM 118 O VAL A 7 -1.684 -0.124 -9.288 1.00 0.00 O ATOM 119 CB VAL A 7 -3.660 -2.507 -9.887 1.00 0.00 C ATOM 120 CG1 VAL A 7 -2.852 -3.247 -10.954 1.00 0.00 C ATOM 121 CG2 VAL A 7 -4.887 -3.319 -9.467 1.00 0.00 C ATOM 0 H VAL A 7 -4.178 -0.731 -8.048 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.422 -3.114 -8.280 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.011 -1.571 -10.321 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.495 -3.477 -11.803 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.025 -2.619 -11.285 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.459 -4.173 -10.535 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.490 -3.547 -10.346 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.565 -4.248 -8.997 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.481 -2.741 -8.759 1.00 0.00 H new ATOM 131 N PRO A 8 -0.384 -2.000 -9.060 1.00 0.00 N ATOM 132 CA PRO A 8 0.860 -1.325 -9.389 1.00 0.00 C ATOM 133 C PRO A 8 0.953 -1.049 -10.890 1.00 0.00 C ATOM 134 O PRO A 8 1.874 -1.521 -11.556 1.00 0.00 O ATOM 135 CB PRO A 8 1.955 -2.252 -8.886 1.00 0.00 C ATOM 136 CG PRO A 8 1.302 -3.614 -8.716 1.00 0.00 C ATOM 137 CD PRO A 8 -0.205 -3.419 -8.771 1.00 0.00 C ATOM 0 HA PRO A 8 0.942 -0.343 -8.923 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.782 -2.301 -9.595 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.366 -1.895 -7.942 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.628 -4.294 -9.503 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.595 -4.062 -7.766 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.657 -4.041 -9.544 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.675 -3.693 -7.826 1.00 0.00 H new ATOM 145 N LEU A 9 -0.012 -0.284 -11.380 1.00 0.00 N ATOM 146 CA LEU A 9 -0.050 0.061 -12.791 1.00 0.00 C ATOM 147 C LEU A 9 -0.579 1.488 -12.949 1.00 0.00 C ATOM 148 O LEU A 9 -0.009 2.287 -13.690 1.00 0.00 O ATOM 149 CB LEU A 9 -0.849 -0.982 -13.576 1.00 0.00 C ATOM 150 CG LEU A 9 -0.099 -2.264 -13.943 1.00 0.00 C ATOM 151 CD1 LEU A 9 -1.063 -3.445 -14.072 1.00 0.00 C ATOM 152 CD2 LEU A 9 0.738 -2.067 -15.208 1.00 0.00 C ATOM 0 H LEU A 9 -0.773 0.106 -10.825 1.00 0.00 H new ATOM 0 HA LEU A 9 0.954 0.045 -13.214 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.728 -1.253 -12.991 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.209 -0.519 -14.495 1.00 0.00 H new ATOM 0 HG LEU A 9 0.592 -2.499 -13.133 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.504 -4.344 -14.333 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.577 -3.600 -13.123 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.795 -3.233 -14.851 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.261 -2.993 -15.446 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.085 -1.795 -16.037 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.465 -1.272 -15.043 1.00 0.00 H new ATOM 164 N PHE A 10 -1.664 1.764 -12.240 1.00 0.00 N ATOM 165 CA PHE A 10 -2.276 3.080 -12.291 1.00 0.00 C ATOM 166 C PHE A 10 -1.865 3.925 -11.083 1.00 0.00 C ATOM 167 O PHE A 10 -1.859 3.437 -9.954 1.00 0.00 O ATOM 168 CB PHE A 10 -3.792 2.870 -12.260 1.00 0.00 C ATOM 169 CG PHE A 10 -4.400 2.525 -13.620 1.00 0.00 C ATOM 170 CD1 PHE A 10 -4.439 1.232 -14.040 1.00 0.00 C ATOM 171 CD2 PHE A 10 -4.904 3.511 -14.410 1.00 0.00 C ATOM 172 CE1 PHE A 10 -5.004 0.912 -15.302 1.00 0.00 C ATOM 173 CE2 PHE A 10 -5.469 3.191 -15.673 1.00 0.00 C ATOM 174 CZ PHE A 10 -5.507 1.898 -16.092 1.00 0.00 C ATOM 0 H PHE A 10 -2.135 1.098 -11.627 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.956 3.604 -13.192 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.023 2.070 -11.557 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.266 3.775 -11.881 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.040 0.448 -13.413 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.874 4.538 -14.077 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.034 -0.115 -15.635 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.868 3.974 -16.300 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.937 1.654 -17.052 1.00 0.00 H new ATOM 184 N SER A 11 -1.531 5.176 -11.362 1.00 0.00 N ATOM 185 CA SER A 11 -1.120 6.093 -10.312 1.00 0.00 C ATOM 186 C SER A 11 -1.973 7.361 -10.361 1.00 0.00 C ATOM 187 O SER A 11 -2.402 7.784 -11.434 1.00 0.00 O ATOM 188 CB SER A 11 0.364 6.445 -10.440 1.00 0.00 C ATOM 189 OG SER A 11 0.769 6.564 -11.801 1.00 0.00 O ATOM 0 H SER A 11 -1.536 5.577 -12.300 1.00 0.00 H new ATOM 0 HA SER A 11 -1.268 5.602 -9.350 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.560 7.383 -9.920 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.962 5.677 -9.950 1.00 0.00 H new ATOM 0 HG SER A 11 1.722 6.791 -11.840 1.00 0.00 H new ATOM 195 N LYS A 12 -2.194 7.933 -9.187 1.00 0.00 N ATOM 196 CA LYS A 12 -2.988 9.145 -9.082 1.00 0.00 C ATOM 197 C LYS A 12 -2.356 10.076 -8.045 1.00 0.00 C ATOM 198 O LYS A 12 -1.791 9.615 -7.054 1.00 0.00 O ATOM 199 CB LYS A 12 -4.451 8.804 -8.791 1.00 0.00 C ATOM 200 CG LYS A 12 -5.133 8.217 -10.029 1.00 0.00 C ATOM 201 CD LYS A 12 -6.651 8.166 -9.845 1.00 0.00 C ATOM 202 CE LYS A 12 -7.293 9.506 -10.208 1.00 0.00 C ATOM 203 NZ LYS A 12 -8.761 9.444 -10.028 1.00 0.00 N ATOM 0 H LYS A 12 -1.837 7.579 -8.300 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.992 9.680 -10.031 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.505 8.091 -7.969 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.981 9.701 -8.470 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.889 8.820 -10.904 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.752 7.213 -10.217 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.070 7.377 -10.469 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.887 7.914 -8.811 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.877 10.296 -9.583 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.058 9.760 -11.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.181 10.362 -10.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.155 8.704 -10.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.980 9.223 -9.036 1.00 0.00 H new ATOM 217 N THR A 13 -2.473 11.369 -8.309 1.00 0.00 N ATOM 218 CA THR A 13 -1.920 12.369 -7.411 1.00 0.00 C ATOM 219 C THR A 13 -2.940 12.741 -6.333 1.00 0.00 C ATOM 220 O THR A 13 -4.064 13.131 -6.645 1.00 0.00 O ATOM 221 CB THR A 13 -1.465 13.562 -8.254 1.00 0.00 C ATOM 222 OG1 THR A 13 -0.515 13.006 -9.159 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.657 14.578 -7.443 1.00 0.00 C ATOM 0 H THR A 13 -2.942 11.747 -9.132 1.00 0.00 H new ATOM 0 HA THR A 13 -1.054 11.982 -6.875 1.00 0.00 H new ATOM 0 HB THR A 13 -2.336 14.054 -8.687 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.170 13.711 -9.745 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.359 15.404 -8.088 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.268 14.959 -6.625 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.232 14.095 -7.037 1.00 0.00 H new ATOM 231 N CYS A 14 -2.512 12.605 -5.086 1.00 0.00 N ATOM 232 CA CYS A 14 -3.375 12.922 -3.961 1.00 0.00 C ATOM 233 C CYS A 14 -3.794 14.389 -4.075 1.00 0.00 C ATOM 234 O CYS A 14 -2.958 15.262 -4.299 1.00 0.00 O ATOM 235 CB CYS A 14 -2.691 12.626 -2.624 1.00 0.00 C ATOM 236 SG CYS A 14 -1.743 11.061 -2.576 1.00 0.00 S ATOM 0 H CYS A 14 -1.580 12.280 -4.830 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.262 12.289 -3.989 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.018 13.450 -2.386 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.450 12.599 -1.842 1.00 0.00 H new ATOM 241 N PRO A 15 -5.124 14.620 -3.910 1.00 0.00 N ATOM 242 CA PRO A 15 -5.666 15.966 -3.992 1.00 0.00 C ATOM 243 C PRO A 15 -5.335 16.768 -2.732 1.00 0.00 C ATOM 244 O PRO A 15 -4.766 16.232 -1.782 1.00 0.00 O ATOM 245 CB PRO A 15 -7.159 15.778 -4.201 1.00 0.00 C ATOM 246 CG PRO A 15 -7.465 14.354 -3.765 1.00 0.00 C ATOM 247 CD PRO A 15 -6.145 13.611 -3.642 1.00 0.00 C ATOM 0 HA PRO A 15 -5.233 16.544 -4.809 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.729 16.497 -3.613 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.430 15.933 -5.245 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.995 14.352 -2.812 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.113 13.863 -4.491 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.024 13.180 -2.648 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.086 12.789 -4.355 1.00 0.00 H new ATOM 255 N ALA A 16 -5.705 18.040 -2.764 1.00 0.00 N ATOM 256 CA ALA A 16 -5.455 18.921 -1.636 1.00 0.00 C ATOM 257 C ALA A 16 -5.997 18.275 -0.359 1.00 0.00 C ATOM 258 O ALA A 16 -7.135 17.807 -0.331 1.00 0.00 O ATOM 259 CB ALA A 16 -6.082 20.290 -1.908 1.00 0.00 C ATOM 0 H ALA A 16 -6.176 18.481 -3.554 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.385 19.074 -1.499 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.894 20.951 -1.062 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.642 20.719 -2.808 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.157 20.176 -2.048 1.00 0.00 H new ATOM 265 N GLY A 17 -5.158 18.269 0.666 1.00 0.00 N ATOM 266 CA GLY A 17 -5.539 17.688 1.942 1.00 0.00 C ATOM 267 C GLY A 17 -4.700 16.446 2.251 1.00 0.00 C ATOM 268 O GLY A 17 -4.270 16.250 3.386 1.00 0.00 O ATOM 0 H GLY A 17 -4.215 18.657 0.639 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.410 18.425 2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.596 17.422 1.924 1.00 0.00 H new ATOM 272 N LYS A 18 -4.493 15.639 1.220 1.00 0.00 N ATOM 273 CA LYS A 18 -3.714 14.422 1.367 1.00 0.00 C ATOM 274 C LYS A 18 -2.373 14.590 0.651 1.00 0.00 C ATOM 275 O LYS A 18 -2.325 15.071 -0.480 1.00 0.00 O ATOM 276 CB LYS A 18 -4.518 13.210 0.890 1.00 0.00 C ATOM 277 CG LYS A 18 -5.866 13.129 1.610 1.00 0.00 C ATOM 278 CD LYS A 18 -6.824 12.190 0.874 1.00 0.00 C ATOM 279 CE LYS A 18 -8.116 11.992 1.669 1.00 0.00 C ATOM 280 NZ LYS A 18 -9.031 11.077 0.951 1.00 0.00 N ATOM 0 H LYS A 18 -4.852 15.805 0.280 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.493 14.236 2.418 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.680 13.277 -0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.950 12.298 1.071 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.717 12.776 2.630 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.306 14.124 1.678 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.057 12.600 -0.109 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.341 11.226 0.712 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.885 11.586 2.654 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.604 12.954 1.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.903 10.953 1.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.265 11.479 0.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.569 10.154 0.823 1.00 0.00 H new ATOM 294 N ASN A 19 -1.316 14.186 1.340 1.00 0.00 N ATOM 295 CA ASN A 19 0.023 14.286 0.784 1.00 0.00 C ATOM 296 C ASN A 19 0.861 13.099 1.266 1.00 0.00 C ATOM 297 O ASN A 19 2.086 13.187 1.334 1.00 0.00 O ATOM 298 CB ASN A 19 0.715 15.571 1.243 1.00 0.00 C ATOM 299 CG ASN A 19 0.127 16.793 0.537 1.00 0.00 C ATOM 300 OD1 ASN A 19 -0.296 16.738 -0.606 1.00 0.00 O ATOM 301 ND2 ASN A 19 0.124 17.897 1.278 1.00 0.00 N ATOM 0 H ASN A 19 -1.360 13.789 2.278 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.062 14.291 -0.303 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.605 15.682 2.322 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.783 15.507 1.037 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.248 18.767 0.896 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.493 17.874 2.228 1.00 0.00 H new ATOM 308 N LEU A 20 0.166 12.018 1.587 1.00 0.00 N ATOM 309 CA LEU A 20 0.831 10.815 2.060 1.00 0.00 C ATOM 310 C LEU A 20 0.249 9.598 1.338 1.00 0.00 C ATOM 311 O LEU A 20 -0.853 9.663 0.796 1.00 0.00 O ATOM 312 CB LEU A 20 0.749 10.723 3.585 1.00 0.00 C ATOM 313 CG LEU A 20 1.463 11.829 4.364 1.00 0.00 C ATOM 314 CD1 LEU A 20 0.935 11.920 5.797 1.00 0.00 C ATOM 315 CD2 LEU A 20 2.980 11.637 4.323 1.00 0.00 C ATOM 0 H LEU A 20 -0.850 11.950 1.529 1.00 0.00 H new ATOM 0 HA LEU A 20 1.894 10.848 1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.302 10.724 3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.163 9.763 3.894 1.00 0.00 H new ATOM 0 HG LEU A 20 1.246 12.781 3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.460 12.714 6.328 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.132 12.140 5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.101 10.971 6.307 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.463 12.437 4.884 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.237 10.675 4.767 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.322 11.662 3.288 1.00 0.00 H new ATOM 327 N CYS A 21 1.016 8.518 1.354 1.00 0.00 N ATOM 328 CA CYS A 21 0.590 7.288 0.708 1.00 0.00 C ATOM 329 C CYS A 21 0.389 6.223 1.787 1.00 0.00 C ATOM 330 O CYS A 21 1.327 5.876 2.504 1.00 0.00 O ATOM 331 CB CYS A 21 1.586 6.837 -0.362 1.00 0.00 C ATOM 332 SG CYS A 21 2.226 8.179 -1.429 1.00 0.00 S ATOM 0 H CYS A 21 1.930 8.469 1.804 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.352 7.456 0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.428 6.349 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.106 6.088 -0.992 1.00 0.00 H new ATOM 337 N TYR A 22 -0.839 5.733 1.869 1.00 0.00 N ATOM 338 CA TYR A 22 -1.174 4.713 2.849 1.00 0.00 C ATOM 339 C TYR A 22 -1.254 3.331 2.197 1.00 0.00 C ATOM 340 O TYR A 22 -1.628 3.211 1.031 1.00 0.00 O ATOM 341 CB TYR A 22 -2.555 5.088 3.392 1.00 0.00 C ATOM 342 CG TYR A 22 -3.718 4.467 2.617 1.00 0.00 C ATOM 343 CD1 TYR A 22 -3.933 3.104 2.669 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.553 5.268 1.865 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.028 2.519 1.939 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.648 4.683 1.136 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.831 3.337 1.209 1.00 0.00 C ATOM 348 OH TYR A 22 -6.866 2.785 0.520 1.00 0.00 O ATOM 0 H TYR A 22 -1.614 6.023 1.273 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.415 4.667 3.630 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.620 4.778 4.435 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.659 6.173 3.375 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.280 2.476 3.257 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.385 6.334 1.823 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.207 1.454 1.971 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.309 5.299 0.545 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.355 3.489 0.045 1.00 0.00 H new ATOM 358 N LYS A 23 -0.896 2.323 2.978 1.00 0.00 N ATOM 359 CA LYS A 23 -0.922 0.954 2.491 1.00 0.00 C ATOM 360 C LYS A 23 -1.470 0.038 3.587 1.00 0.00 C ATOM 361 O LYS A 23 -1.069 0.142 4.746 1.00 0.00 O ATOM 362 CB LYS A 23 0.459 0.541 1.978 1.00 0.00 C ATOM 363 CG LYS A 23 1.371 0.124 3.133 1.00 0.00 C ATOM 364 CD LYS A 23 2.823 -0.001 2.668 1.00 0.00 C ATOM 365 CE LYS A 23 3.512 1.366 2.649 1.00 0.00 C ATOM 366 NZ LYS A 23 4.927 1.227 2.241 1.00 0.00 N ATOM 0 H LYS A 23 -0.586 2.426 3.944 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.593 0.866 1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.357 -0.285 1.274 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.911 1.370 1.434 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.305 0.858 3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.033 -0.828 3.542 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.364 -0.676 3.331 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.853 -0.441 1.671 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.992 2.032 1.960 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.455 1.822 3.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.380 2.163 2.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.423 0.608 2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.975 0.812 1.289 1.00 0.00 H new ATOM 380 N MET A 24 -2.377 -0.839 3.183 1.00 0.00 N ATOM 381 CA MET A 24 -2.984 -1.773 4.116 1.00 0.00 C ATOM 382 C MET A 24 -2.539 -3.207 3.824 1.00 0.00 C ATOM 383 O MET A 24 -2.683 -3.689 2.702 1.00 0.00 O ATOM 384 CB MET A 24 -4.508 -1.680 4.014 1.00 0.00 C ATOM 385 CG MET A 24 -5.180 -2.372 5.201 1.00 0.00 C ATOM 386 SD MET A 24 -6.946 -2.436 4.951 1.00 0.00 S ATOM 387 CE MET A 24 -7.198 -4.203 4.968 1.00 0.00 C ATOM 0 H MET A 24 -2.706 -0.923 2.221 1.00 0.00 H new ATOM 0 HA MET A 24 -2.662 -1.511 5.124 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.811 -0.633 3.980 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.842 -2.139 3.084 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.784 -3.381 5.316 1.00 0.00 H new ATOM 0 HG3 MET A 24 -4.954 -1.834 6.122 1.00 0.00 H new ATOM 0 HE1 MET A 24 -8.265 -4.418 5.020 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.784 -4.638 4.058 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.698 -4.633 5.836 1.00 0.00 H new ATOM 397 N PHE A 25 -2.007 -3.849 4.854 1.00 0.00 N ATOM 398 CA PHE A 25 -1.540 -5.219 4.722 1.00 0.00 C ATOM 399 C PHE A 25 -2.006 -6.073 5.902 1.00 0.00 C ATOM 400 O PHE A 25 -2.285 -5.550 6.980 1.00 0.00 O ATOM 401 CB PHE A 25 -0.010 -5.171 4.715 1.00 0.00 C ATOM 402 CG PHE A 25 0.615 -5.068 6.108 1.00 0.00 C ATOM 403 CD1 PHE A 25 0.807 -6.190 6.852 1.00 0.00 C ATOM 404 CD2 PHE A 25 0.979 -3.854 6.601 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.387 -6.095 8.144 1.00 0.00 C ATOM 406 CE2 PHE A 25 1.560 -3.759 7.894 1.00 0.00 C ATOM 407 CZ PHE A 25 1.752 -4.881 8.638 1.00 0.00 C ATOM 0 H PHE A 25 -1.889 -3.446 5.783 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.938 -5.661 3.809 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.369 -6.067 4.223 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.314 -4.318 4.118 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.518 -7.154 6.460 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.827 -2.963 6.010 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.539 -6.986 8.735 1.00 0.00 H new ATOM 0 HE2 PHE A 25 1.849 -2.795 8.286 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.194 -4.808 9.621 1.00 0.00 H new ATOM 417 N MET A 26 -2.077 -7.374 5.658 1.00 0.00 N ATOM 418 CA MET A 26 -2.505 -8.306 6.687 1.00 0.00 C ATOM 419 C MET A 26 -1.312 -8.807 7.504 1.00 0.00 C ATOM 420 O MET A 26 -0.273 -9.151 6.944 1.00 0.00 O ATOM 421 CB MET A 26 -3.214 -9.495 6.036 1.00 0.00 C ATOM 422 CG MET A 26 -4.716 -9.235 5.907 1.00 0.00 C ATOM 423 SD MET A 26 -5.105 -8.723 4.242 1.00 0.00 S ATOM 424 CE MET A 26 -5.165 -10.314 3.434 1.00 0.00 C ATOM 0 H MET A 26 -1.845 -7.804 4.763 1.00 0.00 H new ATOM 0 HA MET A 26 -3.189 -7.787 7.359 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.788 -9.682 5.050 1.00 0.00 H new ATOM 0 HB3 MET A 26 -3.047 -10.393 6.631 1.00 0.00 H new ATOM 0 HG2 MET A 26 -5.273 -10.138 6.158 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.022 -8.464 6.614 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.399 -10.177 2.378 1.00 0.00 H new ATOM 0 HE2 MET A 26 -4.198 -10.808 3.531 1.00 0.00 H new ATOM 0 HE3 MET A 26 -5.935 -10.929 3.899 1.00 0.00 H new ATOM 434 N VAL A 27 -1.502 -8.831 8.815 1.00 0.00 N ATOM 435 CA VAL A 27 -0.454 -9.284 9.715 1.00 0.00 C ATOM 436 C VAL A 27 -0.189 -10.771 9.473 1.00 0.00 C ATOM 437 O VAL A 27 -0.549 -11.611 10.297 1.00 0.00 O ATOM 438 CB VAL A 27 -0.837 -8.972 11.163 1.00 0.00 C ATOM 439 CG1 VAL A 27 -2.015 -9.837 11.617 1.00 0.00 C ATOM 440 CG2 VAL A 27 0.363 -9.145 12.096 1.00 0.00 C ATOM 0 H VAL A 27 -2.366 -8.544 9.276 1.00 0.00 H new ATOM 0 HA VAL A 27 0.476 -8.752 9.518 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.150 -7.929 11.210 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.267 -9.595 12.650 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.877 -9.643 10.978 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.742 -10.890 11.547 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.064 -8.917 13.119 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.720 -10.173 12.043 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.161 -8.468 11.792 1.00 0.00 H new ATOM 450 N ALA A 28 0.439 -11.051 8.341 1.00 0.00 N ATOM 451 CA ALA A 28 0.757 -12.423 7.981 1.00 0.00 C ATOM 452 C ALA A 28 1.792 -12.423 6.854 1.00 0.00 C ATOM 453 O ALA A 28 2.735 -13.211 6.872 1.00 0.00 O ATOM 454 CB ALA A 28 -0.526 -13.160 7.595 1.00 0.00 C ATOM 0 H ALA A 28 0.736 -10.352 7.661 1.00 0.00 H new ATOM 0 HA ALA A 28 1.193 -12.951 8.829 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.287 -14.189 7.325 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.215 -13.157 8.439 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.991 -12.660 6.745 1.00 0.00 H new ATOM 460 N ALA A 29 1.579 -11.529 5.899 1.00 0.00 N ATOM 461 CA ALA A 29 2.481 -11.416 4.765 1.00 0.00 C ATOM 462 C ALA A 29 3.038 -9.993 4.702 1.00 0.00 C ATOM 463 O ALA A 29 2.599 -9.186 3.884 1.00 0.00 O ATOM 464 CB ALA A 29 1.743 -11.810 3.484 1.00 0.00 C ATOM 0 H ALA A 29 0.795 -10.876 5.887 1.00 0.00 H new ATOM 0 HA ALA A 29 3.325 -12.096 4.877 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.420 -11.725 2.634 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.393 -12.839 3.568 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.890 -11.147 3.337 1.00 0.00 H new ATOM 470 N PRO A 30 4.023 -9.721 5.600 1.00 0.00 N ATOM 471 CA PRO A 30 4.645 -8.409 5.654 1.00 0.00 C ATOM 472 C PRO A 30 5.610 -8.211 4.484 1.00 0.00 C ATOM 473 O PRO A 30 6.781 -7.893 4.687 1.00 0.00 O ATOM 474 CB PRO A 30 5.334 -8.356 7.008 1.00 0.00 C ATOM 475 CG PRO A 30 5.467 -9.800 7.465 1.00 0.00 C ATOM 476 CD PRO A 30 4.568 -10.652 6.584 1.00 0.00 C ATOM 0 HA PRO A 30 3.924 -7.597 5.557 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.311 -7.879 6.931 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.751 -7.773 7.721 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.503 -10.131 7.387 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.179 -9.897 8.512 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.129 -11.453 6.103 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.775 -11.123 7.165 1.00 0.00 H new ATOM 484 N HIS A 31 5.083 -8.407 3.284 1.00 0.00 N ATOM 485 CA HIS A 31 5.883 -8.254 2.081 1.00 0.00 C ATOM 486 C HIS A 31 4.996 -7.766 0.934 1.00 0.00 C ATOM 487 O HIS A 31 5.330 -6.796 0.255 1.00 0.00 O ATOM 488 CB HIS A 31 6.621 -9.553 1.750 1.00 0.00 C ATOM 489 CG HIS A 31 7.388 -9.509 0.450 1.00 0.00 C ATOM 490 ND1 HIS A 31 8.323 -8.529 0.164 1.00 0.00 N ATOM 491 CD2 HIS A 31 7.351 -10.334 -0.635 1.00 0.00 C ATOM 492 CE1 HIS A 31 8.819 -8.764 -1.042 1.00 0.00 C ATOM 493 NE2 HIS A 31 8.215 -9.882 -1.536 1.00 0.00 N ATOM 0 H HIS A 31 4.111 -8.670 3.119 1.00 0.00 H new ATOM 0 HA HIS A 31 6.653 -7.500 2.245 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.313 -9.783 2.561 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.899 -10.368 1.707 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.725 -11.207 -0.743 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.570 -8.173 -1.545 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.397 -10.302 -2.448 1.00 0.00 H new ATOM 501 N VAL A 32 3.883 -8.462 0.752 1.00 0.00 N ATOM 502 CA VAL A 32 2.946 -8.112 -0.302 1.00 0.00 C ATOM 503 C VAL A 32 1.784 -7.317 0.298 1.00 0.00 C ATOM 504 O VAL A 32 1.156 -7.759 1.259 1.00 0.00 O ATOM 505 CB VAL A 32 2.490 -9.374 -1.037 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.567 -9.025 -2.206 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.691 -10.195 -1.513 1.00 0.00 C ATOM 0 H VAL A 32 3.609 -9.266 1.317 1.00 0.00 H new ATOM 0 HA VAL A 32 3.427 -7.475 -1.045 1.00 0.00 H new ATOM 0 HB VAL A 32 1.923 -9.985 -0.334 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.258 -9.940 -2.711 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.687 -8.502 -1.831 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.098 -8.384 -2.910 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.339 -11.087 -2.032 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.296 -9.594 -2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.294 -10.489 -0.654 1.00 0.00 H new ATOM 517 N PRO A 33 1.527 -6.128 -0.309 1.00 0.00 N ATOM 518 CA PRO A 33 0.452 -5.268 0.155 1.00 0.00 C ATOM 519 C PRO A 33 -0.911 -5.817 -0.268 1.00 0.00 C ATOM 520 O PRO A 33 -0.989 -6.846 -0.938 1.00 0.00 O ATOM 521 CB PRO A 33 0.754 -3.903 -0.443 1.00 0.00 C ATOM 522 CG PRO A 33 1.720 -4.155 -1.590 1.00 0.00 C ATOM 523 CD PRO A 33 2.251 -5.573 -1.449 1.00 0.00 C ATOM 0 HA PRO A 33 0.400 -5.209 1.242 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.157 -3.422 -0.798 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.195 -3.240 0.301 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.216 -4.030 -2.548 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.539 -3.436 -1.564 1.00 0.00 H new ATOM 0 HD2 PRO A 33 2.072 -6.155 -2.353 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.327 -5.578 -1.275 1.00 0.00 H new ATOM 531 N VAL A 34 -1.953 -5.107 0.140 1.00 0.00 N ATOM 532 CA VAL A 34 -3.309 -5.511 -0.188 1.00 0.00 C ATOM 533 C VAL A 34 -4.027 -4.353 -0.885 1.00 0.00 C ATOM 534 O VAL A 34 -4.547 -4.515 -1.988 1.00 0.00 O ATOM 535 CB VAL A 34 -4.032 -5.991 1.072 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.398 -6.587 0.727 1.00 0.00 C ATOM 537 CG2 VAL A 34 -3.175 -6.994 1.847 1.00 0.00 C ATOM 0 H VAL A 34 -1.885 -4.254 0.695 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.300 -6.352 -0.881 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.197 -5.126 1.714 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.891 -6.920 1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.012 -5.830 0.239 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.266 -7.436 0.056 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.712 -7.319 2.738 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.964 -7.857 1.215 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.238 -6.521 2.141 1.00 0.00 H new ATOM 547 N LYS A 35 -4.033 -3.212 -0.212 1.00 0.00 N ATOM 548 CA LYS A 35 -4.678 -2.028 -0.753 1.00 0.00 C ATOM 549 C LYS A 35 -3.676 -0.872 -0.776 1.00 0.00 C ATOM 550 O LYS A 35 -2.686 -0.889 -0.047 1.00 0.00 O ATOM 551 CB LYS A 35 -5.960 -1.715 0.022 1.00 0.00 C ATOM 552 CG LYS A 35 -6.913 -2.912 0.012 1.00 0.00 C ATOM 553 CD LYS A 35 -7.455 -3.194 1.414 1.00 0.00 C ATOM 554 CE LYS A 35 -8.560 -4.251 1.373 1.00 0.00 C ATOM 555 NZ LYS A 35 -9.846 -3.640 0.969 1.00 0.00 N ATOM 0 H LYS A 35 -3.601 -3.082 0.703 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.989 -2.201 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.712 -1.451 1.050 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.454 -0.849 -0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.741 -2.716 -0.669 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.392 -3.793 -0.364 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.645 -3.535 2.059 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.844 -2.273 1.849 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.290 -5.041 0.672 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.663 -4.716 2.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.586 -4.371 0.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.110 -2.902 1.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.748 -3.217 0.024 1.00 0.00 H new ATOM 569 N ARG A 36 -3.968 0.106 -1.621 1.00 0.00 N ATOM 570 CA ARG A 36 -3.105 1.268 -1.749 1.00 0.00 C ATOM 571 C ARG A 36 -3.922 2.493 -2.165 1.00 0.00 C ATOM 572 O ARG A 36 -4.611 2.467 -3.184 1.00 0.00 O ATOM 573 CB ARG A 36 -2.003 1.024 -2.781 1.00 0.00 C ATOM 574 CG ARG A 36 -1.093 -0.129 -2.351 1.00 0.00 C ATOM 575 CD ARG A 36 -0.037 -0.421 -3.418 1.00 0.00 C ATOM 576 NE ARG A 36 -0.425 -1.617 -4.200 1.00 0.00 N ATOM 577 CZ ARG A 36 0.447 -2.427 -4.815 1.00 0.00 C ATOM 578 NH1 ARG A 36 1.761 -2.176 -4.743 1.00 0.00 N ATOM 579 NH2 ARG A 36 0.004 -3.489 -5.502 1.00 0.00 N ATOM 0 H ARG A 36 -4.791 0.117 -2.224 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.644 1.447 -0.778 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.450 0.797 -3.749 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.412 1.931 -2.908 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.604 0.121 -1.409 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.692 -1.022 -2.173 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.070 0.438 -4.080 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.933 -0.583 -2.947 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.418 -1.838 -4.275 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.098 -1.368 -4.220 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.425 -2.793 -5.211 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.996 -3.680 -5.556 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.667 -4.106 -5.971 1.00 0.00 H new ATOM 593 N GLY A 37 -3.819 3.536 -1.355 1.00 0.00 N ATOM 594 CA GLY A 37 -4.540 4.768 -1.626 1.00 0.00 C ATOM 595 C GLY A 37 -3.806 5.974 -1.036 1.00 0.00 C ATOM 596 O GLY A 37 -2.667 5.853 -0.586 1.00 0.00 O ATOM 0 H GLY A 37 -3.247 3.553 -0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.654 4.898 -2.702 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.543 4.707 -1.205 1.00 0.00 H new ATOM 600 N CYS A 38 -4.488 7.110 -1.056 1.00 0.00 N ATOM 601 CA CYS A 38 -3.916 8.336 -0.528 1.00 0.00 C ATOM 602 C CYS A 38 -4.555 8.618 0.833 1.00 0.00 C ATOM 603 O CYS A 38 -5.593 8.048 1.165 1.00 0.00 O ATOM 604 CB CYS A 38 -4.096 9.507 -1.496 1.00 0.00 C ATOM 605 SG CYS A 38 -2.929 9.525 -2.905 1.00 0.00 S ATOM 0 H CYS A 38 -5.432 7.207 -1.430 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.840 8.214 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.114 9.485 -1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.988 10.439 -0.941 1.00 0.00 H new ATOM 610 N ILE A 39 -3.907 9.496 1.585 1.00 0.00 N ATOM 611 CA ILE A 39 -4.399 9.860 2.903 1.00 0.00 C ATOM 612 C ILE A 39 -3.737 11.165 3.347 1.00 0.00 C ATOM 613 O ILE A 39 -2.722 11.574 2.785 1.00 0.00 O ATOM 614 CB ILE A 39 -4.201 8.704 3.886 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.228 8.767 5.019 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.766 8.674 4.415 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.514 7.371 5.577 1.00 0.00 C ATOM 0 H ILE A 39 -3.046 9.966 1.307 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.473 10.042 2.872 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.367 7.769 3.352 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.857 9.412 5.815 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.153 9.213 4.652 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.652 7.843 5.111 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.074 8.547 3.583 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.548 9.610 4.929 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.247 7.444 6.381 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.907 6.736 4.784 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.592 6.938 5.965 1.00 0.00 H new ATOM 629 N ASP A 40 -4.338 11.784 4.352 1.00 0.00 N ATOM 630 CA ASP A 40 -3.819 13.036 4.879 1.00 0.00 C ATOM 631 C ASP A 40 -3.268 12.802 6.287 1.00 0.00 C ATOM 632 O ASP A 40 -2.154 13.220 6.598 1.00 0.00 O ATOM 633 CB ASP A 40 -4.921 14.093 4.972 1.00 0.00 C ATOM 634 CG ASP A 40 -6.146 13.680 5.790 1.00 0.00 C ATOM 635 OD1 ASP A 40 -6.886 12.800 5.299 1.00 0.00 O ATOM 636 OD2 ASP A 40 -6.316 14.254 6.887 1.00 0.00 O ATOM 0 H ASP A 40 -5.180 11.442 4.816 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.038 13.388 4.205 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.499 14.998 5.409 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.246 14.347 3.963 1.00 0.00 H new ATOM 641 N VAL A 41 -4.073 12.135 7.100 1.00 0.00 N ATOM 642 CA VAL A 41 -3.680 11.841 8.467 1.00 0.00 C ATOM 643 C VAL A 41 -3.419 10.340 8.607 1.00 0.00 C ATOM 644 O VAL A 41 -4.285 9.524 8.294 1.00 0.00 O ATOM 645 CB VAL A 41 -4.743 12.356 9.440 1.00 0.00 C ATOM 646 CG1 VAL A 41 -5.980 11.457 9.426 1.00 0.00 C ATOM 647 CG2 VAL A 41 -4.175 12.486 10.855 1.00 0.00 C ATOM 0 H VAL A 41 -4.996 11.790 6.838 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.753 12.357 8.717 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.047 13.349 9.109 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.720 11.845 10.126 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.405 11.438 8.422 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.698 10.446 9.720 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.951 12.854 11.526 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.829 11.511 11.199 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.339 13.186 10.849 1.00 0.00 H new ATOM 657 N CYS A 42 -2.223 10.020 9.077 1.00 0.00 N ATOM 658 CA CYS A 42 -1.837 8.632 9.262 1.00 0.00 C ATOM 659 C CYS A 42 -2.593 8.080 10.473 1.00 0.00 C ATOM 660 O CYS A 42 -2.396 8.543 11.596 1.00 0.00 O ATOM 661 CB CYS A 42 -0.323 8.481 9.418 1.00 0.00 C ATOM 662 SG CYS A 42 0.287 6.757 9.357 1.00 0.00 S ATOM 0 H CYS A 42 -1.507 10.699 9.336 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.104 8.057 8.375 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.168 9.053 8.631 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.024 8.924 10.368 1.00 0.00 H new ATOM 667 N PRO A 43 -3.465 7.074 10.197 1.00 0.00 N ATOM 668 CA PRO A 43 -4.252 6.455 11.250 1.00 0.00 C ATOM 669 C PRO A 43 -3.390 5.521 12.101 1.00 0.00 C ATOM 670 O PRO A 43 -2.192 5.383 11.858 1.00 0.00 O ATOM 671 CB PRO A 43 -5.377 5.732 10.527 1.00 0.00 C ATOM 672 CG PRO A 43 -4.919 5.583 9.086 1.00 0.00 C ATOM 673 CD PRO A 43 -3.725 6.501 8.879 1.00 0.00 C ATOM 0 HA PRO A 43 -4.653 7.181 11.958 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.569 4.759 10.978 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.306 6.299 10.585 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.646 4.549 8.877 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.725 5.844 8.400 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.861 5.949 8.510 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.945 7.277 8.146 1.00 0.00 H new ATOM 681 N LYS A 44 -4.033 4.903 13.081 1.00 0.00 N ATOM 682 CA LYS A 44 -3.340 3.985 13.969 1.00 0.00 C ATOM 683 C LYS A 44 -3.381 2.577 13.373 1.00 0.00 C ATOM 684 O LYS A 44 -4.092 2.331 12.401 1.00 0.00 O ATOM 685 CB LYS A 44 -3.916 4.071 15.384 1.00 0.00 C ATOM 686 CG LYS A 44 -2.870 3.673 16.427 1.00 0.00 C ATOM 687 CD LYS A 44 -3.161 4.333 17.776 1.00 0.00 C ATOM 688 CE LYS A 44 -2.081 3.985 18.802 1.00 0.00 C ATOM 689 NZ LYS A 44 -2.175 2.559 19.189 1.00 0.00 N ATOM 0 H LYS A 44 -5.027 5.020 13.280 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.290 4.263 14.060 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.261 5.086 15.579 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.785 3.418 15.467 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.861 2.589 16.543 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.878 3.965 16.082 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.214 5.415 17.652 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.134 4.006 18.142 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -1.095 4.191 18.385 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.192 4.616 19.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -1.541 2.375 19.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.154 2.337 19.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.897 1.962 18.384 1.00 0.00 H new ATOM 703 N SER A 45 -2.608 1.689 13.981 1.00 0.00 N ATOM 704 CA SER A 45 -2.547 0.311 13.523 1.00 0.00 C ATOM 705 C SER A 45 -3.221 -0.609 14.541 1.00 0.00 C ATOM 706 O SER A 45 -3.411 -0.230 15.696 1.00 0.00 O ATOM 707 CB SER A 45 -1.100 -0.127 13.288 1.00 0.00 C ATOM 708 OG SER A 45 -0.618 0.286 12.012 1.00 0.00 O ATOM 0 H SER A 45 -2.019 1.897 14.787 1.00 0.00 H new ATOM 0 HA SER A 45 -3.078 0.242 12.574 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.464 0.290 14.068 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.032 -1.212 13.367 1.00 0.00 H new ATOM 0 HG SER A 45 0.309 -0.011 11.901 1.00 0.00 H new ATOM 714 N SER A 46 -3.565 -1.802 14.077 1.00 0.00 N ATOM 715 CA SER A 46 -4.215 -2.780 14.933 1.00 0.00 C ATOM 716 C SER A 46 -3.406 -4.078 14.952 1.00 0.00 C ATOM 717 O SER A 46 -2.339 -4.158 14.344 1.00 0.00 O ATOM 718 CB SER A 46 -5.647 -3.053 14.469 1.00 0.00 C ATOM 719 OG SER A 46 -5.681 -3.779 13.243 1.00 0.00 O ATOM 0 H SER A 46 -3.406 -2.113 13.119 1.00 0.00 H new ATOM 0 HA SER A 46 -4.261 -2.374 15.943 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.177 -3.615 15.238 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.175 -2.107 14.345 1.00 0.00 H new ATOM 0 HG SER A 46 -4.922 -3.512 12.683 1.00 0.00 H new ATOM 725 N LEU A 47 -3.944 -5.063 15.656 1.00 0.00 N ATOM 726 CA LEU A 47 -3.285 -6.354 15.762 1.00 0.00 C ATOM 727 C LEU A 47 -3.665 -7.216 14.556 1.00 0.00 C ATOM 728 O LEU A 47 -2.989 -8.198 14.253 1.00 0.00 O ATOM 729 CB LEU A 47 -3.601 -7.008 17.109 1.00 0.00 C ATOM 730 CG LEU A 47 -3.262 -6.181 18.351 1.00 0.00 C ATOM 731 CD1 LEU A 47 -3.758 -6.874 19.622 1.00 0.00 C ATOM 732 CD2 LEU A 47 -1.765 -5.872 18.413 1.00 0.00 C ATOM 0 H LEU A 47 -4.829 -4.993 16.159 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.202 -6.232 15.739 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.664 -7.246 17.134 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.061 -7.953 17.167 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.784 -5.227 18.279 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.505 -6.266 20.490 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -4.840 -6.999 19.570 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.284 -7.851 19.712 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.552 -5.283 19.305 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.202 -6.805 18.450 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.473 -5.307 17.527 1.00 0.00 H new ATOM 744 N LEU A 48 -4.745 -6.817 13.901 1.00 0.00 N ATOM 745 CA LEU A 48 -5.223 -7.541 12.735 1.00 0.00 C ATOM 746 C LEU A 48 -4.584 -6.950 11.476 1.00 0.00 C ATOM 747 O LEU A 48 -3.774 -7.605 10.821 1.00 0.00 O ATOM 748 CB LEU A 48 -6.752 -7.552 12.701 1.00 0.00 C ATOM 749 CG LEU A 48 -7.392 -8.397 11.598 1.00 0.00 C ATOM 750 CD1 LEU A 48 -7.270 -9.890 11.910 1.00 0.00 C ATOM 751 CD2 LEU A 48 -8.845 -7.979 11.359 1.00 0.00 C ATOM 0 H LEU A 48 -5.303 -6.002 14.155 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.921 -8.587 12.786 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.114 -7.912 13.664 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.101 -6.525 12.593 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.848 -8.216 10.671 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.733 -10.468 11.110 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.217 -10.160 11.990 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.773 -10.107 12.852 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -9.276 -8.596 10.570 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.418 -8.112 12.277 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.878 -6.931 11.059 1.00 0.00 H new ATOM 763 N VAL A 49 -4.972 -5.719 11.176 1.00 0.00 N ATOM 764 CA VAL A 49 -4.447 -5.033 10.008 1.00 0.00 C ATOM 765 C VAL A 49 -3.466 -3.948 10.457 1.00 0.00 C ATOM 766 O VAL A 49 -3.504 -3.509 11.605 1.00 0.00 O ATOM 767 CB VAL A 49 -5.598 -4.486 9.161 1.00 0.00 C ATOM 768 CG1 VAL A 49 -6.454 -5.623 8.600 1.00 0.00 C ATOM 769 CG2 VAL A 49 -6.450 -3.502 9.966 1.00 0.00 C ATOM 0 H VAL A 49 -5.644 -5.179 11.722 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.896 -5.727 9.373 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.168 -3.945 8.318 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.265 -5.207 8.002 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.837 -6.269 7.975 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.871 -6.204 9.422 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -7.261 -3.128 9.342 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.866 -4.009 10.837 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.830 -2.668 10.294 1.00 0.00 H new ATOM 779 N LYS A 50 -2.612 -3.546 9.528 1.00 0.00 N ATOM 780 CA LYS A 50 -1.623 -2.520 9.813 1.00 0.00 C ATOM 781 C LYS A 50 -1.557 -1.540 8.640 1.00 0.00 C ATOM 782 O LYS A 50 -1.463 -1.954 7.486 1.00 0.00 O ATOM 783 CB LYS A 50 -0.275 -3.157 10.159 1.00 0.00 C ATOM 784 CG LYS A 50 -0.209 -3.529 11.642 1.00 0.00 C ATOM 785 CD LYS A 50 -0.243 -5.047 11.828 1.00 0.00 C ATOM 786 CE LYS A 50 0.302 -5.443 13.201 1.00 0.00 C ATOM 787 NZ LYS A 50 1.776 -5.566 13.158 1.00 0.00 N ATOM 0 H LYS A 50 -2.584 -3.912 8.576 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.913 -1.945 10.692 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.123 -4.048 9.550 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.531 -2.464 9.918 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.703 -3.125 12.082 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.046 -3.075 12.172 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.266 -5.407 11.721 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.347 -5.526 11.047 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.015 -4.697 13.942 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.139 -6.389 13.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.129 -5.835 14.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.044 -6.295 12.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.192 -4.655 12.880 1.00 0.00 H new ATOM 801 N TYR A 51 -1.610 -0.260 8.977 1.00 0.00 N ATOM 802 CA TYR A 51 -1.557 0.782 7.965 1.00 0.00 C ATOM 803 C TYR A 51 -0.249 1.570 8.057 1.00 0.00 C ATOM 804 O TYR A 51 -0.057 2.357 8.983 1.00 0.00 O ATOM 805 CB TYR A 51 -2.726 1.722 8.267 1.00 0.00 C ATOM 806 CG TYR A 51 -4.103 1.088 8.062 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.707 1.135 6.822 1.00 0.00 C ATOM 808 CD2 TYR A 51 -4.742 0.468 9.118 1.00 0.00 C ATOM 809 CE1 TYR A 51 -6.003 0.538 6.630 1.00 0.00 C ATOM 810 CE2 TYR A 51 -6.038 -0.129 8.925 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.605 -0.065 7.690 1.00 0.00 C ATOM 812 OH TYR A 51 -7.829 -0.628 7.508 1.00 0.00 O ATOM 0 H TYR A 51 -1.689 0.079 9.936 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.614 0.350 6.966 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.645 2.066 9.298 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.644 2.603 7.630 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.208 1.619 5.996 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.270 0.431 10.088 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.487 0.568 5.665 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.548 -0.617 9.742 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.796 -1.243 6.746 1.00 0.00 H new ATOM 822 N VAL A 52 0.618 1.330 7.084 1.00 0.00 N ATOM 823 CA VAL A 52 1.903 2.007 7.044 1.00 0.00 C ATOM 824 C VAL A 52 1.814 3.204 6.094 1.00 0.00 C ATOM 825 O VAL A 52 1.355 3.069 4.961 1.00 0.00 O ATOM 826 CB VAL A 52 3.004 1.018 6.657 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.370 1.707 6.611 1.00 0.00 C ATOM 828 CG2 VAL A 52 3.026 -0.179 7.610 1.00 0.00 C ATOM 0 H VAL A 52 0.456 0.677 6.318 1.00 0.00 H new ATOM 0 HA VAL A 52 2.163 2.392 8.030 1.00 0.00 H new ATOM 0 HB VAL A 52 2.783 0.646 5.657 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.134 0.981 6.333 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.348 2.510 5.874 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.602 2.121 7.592 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.818 -0.867 7.312 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.210 0.169 8.627 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.066 -0.693 7.571 1.00 0.00 H new ATOM 838 N CYS A 53 2.261 4.348 6.592 1.00 0.00 N ATOM 839 CA CYS A 53 2.238 5.567 5.802 1.00 0.00 C ATOM 840 C CYS A 53 3.683 5.975 5.505 1.00 0.00 C ATOM 841 O CYS A 53 4.577 5.741 6.317 1.00 0.00 O ATOM 842 CB CYS A 53 1.464 6.683 6.507 1.00 0.00 C ATOM 843 SG CYS A 53 0.015 6.119 7.473 1.00 0.00 S ATOM 0 H CYS A 53 2.641 4.456 7.532 1.00 0.00 H new ATOM 0 HA CYS A 53 1.713 5.386 4.864 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.144 7.212 7.174 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.128 7.401 5.759 1.00 0.00 H new ATOM 848 N CYS A 54 3.866 6.577 4.339 1.00 0.00 N ATOM 849 CA CYS A 54 5.187 7.020 3.925 1.00 0.00 C ATOM 850 C CYS A 54 5.042 8.370 3.221 1.00 0.00 C ATOM 851 O CYS A 54 4.048 8.616 2.540 1.00 0.00 O ATOM 852 CB CYS A 54 5.877 5.984 3.036 1.00 0.00 C ATOM 853 SG CYS A 54 4.765 5.098 1.884 1.00 0.00 S ATOM 0 H CYS A 54 3.122 6.768 3.668 1.00 0.00 H new ATOM 0 HA CYS A 54 5.826 7.135 4.800 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.654 6.483 2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.374 5.253 3.673 1.00 0.00 H new ATOM 858 N ASN A 55 6.048 9.211 3.411 1.00 0.00 N ATOM 859 CA ASN A 55 6.046 10.531 2.803 1.00 0.00 C ATOM 860 C ASN A 55 7.001 10.539 1.607 1.00 0.00 C ATOM 861 O ASN A 55 7.841 11.429 1.485 1.00 0.00 O ATOM 862 CB ASN A 55 6.520 11.595 3.794 1.00 0.00 C ATOM 863 CG ASN A 55 7.935 11.291 4.290 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.432 10.181 4.186 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.555 12.335 4.833 1.00 0.00 N ATOM 0 H ASN A 55 6.870 9.004 3.978 1.00 0.00 H new ATOM 0 HA ASN A 55 5.026 10.757 2.492 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.501 12.575 3.318 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.835 11.639 4.641 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.504 12.234 5.193 1.00 0.00 H new ATOM 0 HD22 ASN A 55 8.082 13.237 4.889 1.00 0.00 H new ATOM 872 N THR A 56 6.840 9.536 0.756 1.00 0.00 N ATOM 873 CA THR A 56 7.677 9.417 -0.426 1.00 0.00 C ATOM 874 C THR A 56 6.832 9.028 -1.641 1.00 0.00 C ATOM 875 O THR A 56 5.844 8.308 -1.510 1.00 0.00 O ATOM 876 CB THR A 56 8.792 8.416 -0.116 1.00 0.00 C ATOM 877 OG1 THR A 56 8.205 7.523 0.827 1.00 0.00 O ATOM 878 CG2 THR A 56 9.955 9.053 0.648 1.00 0.00 C ATOM 0 H THR A 56 6.143 8.799 0.861 1.00 0.00 H new ATOM 0 HA THR A 56 8.138 10.371 -0.682 1.00 0.00 H new ATOM 0 HB THR A 56 9.162 7.985 -1.046 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.859 6.839 1.081 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.719 8.300 0.843 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.384 9.859 0.052 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.592 9.455 1.594 1.00 0.00 H new ATOM 886 N ASP A 57 7.253 9.523 -2.796 1.00 0.00 N ATOM 887 CA ASP A 57 6.547 9.236 -4.034 1.00 0.00 C ATOM 888 C ASP A 57 6.659 7.743 -4.345 1.00 0.00 C ATOM 889 O ASP A 57 7.692 7.127 -4.089 1.00 0.00 O ATOM 890 CB ASP A 57 7.154 10.011 -5.205 1.00 0.00 C ATOM 891 CG ASP A 57 7.032 11.532 -5.108 1.00 0.00 C ATOM 892 OD1 ASP A 57 5.896 12.023 -5.287 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.077 12.171 -4.856 1.00 0.00 O ATOM 0 H ASP A 57 8.073 10.120 -2.901 1.00 0.00 H new ATOM 0 HA ASP A 57 5.506 9.533 -3.906 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.210 9.751 -5.285 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.674 9.681 -6.127 1.00 0.00 H new ATOM 898 N LYS A 58 5.580 7.203 -4.894 1.00 0.00 N ATOM 899 CA LYS A 58 5.544 5.793 -5.244 1.00 0.00 C ATOM 900 C LYS A 58 6.245 4.983 -4.151 1.00 0.00 C ATOM 901 O LYS A 58 7.170 4.223 -4.434 1.00 0.00 O ATOM 902 CB LYS A 58 6.125 5.573 -6.642 1.00 0.00 C ATOM 903 CG LYS A 58 7.537 6.153 -6.746 1.00 0.00 C ATOM 904 CD LYS A 58 8.184 5.785 -8.084 1.00 0.00 C ATOM 905 CE LYS A 58 9.586 6.386 -8.199 1.00 0.00 C ATOM 906 NZ LYS A 58 10.200 6.024 -9.495 1.00 0.00 N ATOM 0 H LYS A 58 4.724 7.717 -5.105 1.00 0.00 H new ATOM 0 HA LYS A 58 4.514 5.438 -5.293 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.149 4.507 -6.866 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.480 6.041 -7.386 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.497 7.237 -6.643 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.150 5.778 -5.926 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.241 4.701 -8.179 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.562 6.144 -8.904 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.532 7.471 -8.106 1.00 0.00 H new ATOM 0 HE3 LYS A 58 10.210 6.027 -7.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 11.151 6.440 -9.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.269 4.989 -9.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 9.612 6.388 -10.272 1.00 0.00 H new ATOM 920 N CYS A 59 5.778 5.174 -2.926 1.00 0.00 N ATOM 921 CA CYS A 59 6.349 4.471 -1.790 1.00 0.00 C ATOM 922 C CYS A 59 5.446 3.281 -1.458 1.00 0.00 C ATOM 923 O CYS A 59 5.932 2.185 -1.186 1.00 0.00 O ATOM 924 CB CYS A 59 6.537 5.397 -0.587 1.00 0.00 C ATOM 925 SG CYS A 59 4.985 6.046 0.132 1.00 0.00 S ATOM 0 H CYS A 59 5.011 5.805 -2.695 1.00 0.00 H new ATOM 0 HA CYS A 59 7.345 4.110 -2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.082 4.857 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.161 6.238 -0.888 1.00 0.00 H new ATOM 930 N ASN A 60 4.147 3.538 -1.492 1.00 0.00 N ATOM 931 CA ASN A 60 3.171 2.503 -1.198 1.00 0.00 C ATOM 932 C ASN A 60 2.967 1.633 -2.440 1.00 0.00 C ATOM 933 O ASN A 60 3.842 0.847 -2.803 1.00 0.00 O ATOM 934 CB ASN A 60 1.819 3.111 -0.820 1.00 0.00 C ATOM 935 CG ASN A 60 1.219 3.886 -1.994 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.905 4.300 -2.914 1.00 0.00 O ATOM 937 ND2 ASN A 60 -0.097 4.059 -1.912 1.00 0.00 N ATOM 0 H ASN A 60 3.747 4.449 -1.719 1.00 0.00 H new ATOM 0 HA ASN A 60 3.547 1.913 -0.362 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.134 2.321 -0.513 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.942 3.776 0.035 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.592 4.564 -2.647 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.612 3.686 -1.114 1.00 0.00 H new