USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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+ 170:sc= -0.522 (180deg=-0.694) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -171:sc= 0 (180deg=-0.0698) 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= -1.08 K(o=-1.1,f=-5.8!) 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 -179:sc= 0 (180deg=-0.00253) 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) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0421) USER MOD Single : A 45 SER OG : rot 159:sc= -0.622 USER MOD Single : A 46 SER OG : rot -38:sc= 1.23 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0.126 K(o=0.13,f=-2.7!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.478 USER MOD Single : A 58 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0968) USER MOD Single : A 60 ASN : amide:sc= -2.48! C(o=-2.5!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.946 14.293 -5.121 1.00 0.00 N ATOM 2 CA LEU A 1 3.032 13.477 -4.340 1.00 0.00 C ATOM 3 C LEU A 1 2.284 12.522 -5.273 1.00 0.00 C ATOM 4 O LEU A 1 1.092 12.699 -5.522 1.00 0.00 O ATOM 5 CB LEU A 1 2.111 14.361 -3.497 1.00 0.00 C ATOM 6 CG LEU A 1 1.783 15.737 -4.080 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.944 15.607 -5.352 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.108 16.628 -3.035 1.00 0.00 C ATOM 0 H1 LEU A 1 4.330 15.053 -4.524 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.726 13.701 -5.472 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.437 14.709 -5.927 1.00 0.00 H new ATOM 0 HA LEU A 1 3.583 12.862 -3.629 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.176 13.825 -3.334 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.572 14.503 -2.519 1.00 0.00 H new ATOM 0 HG LEU A 1 2.718 16.222 -4.360 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.725 16.599 -5.746 1.00 0.00 H new ATOM 0 HD12 LEU A 1 1.498 15.035 -6.096 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.010 15.094 -5.121 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.885 17.600 -3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 1 0.182 16.160 -2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.775 16.759 -2.183 1.00 0.00 H new ATOM 20 N LYS A 2 3.013 11.531 -5.763 1.00 0.00 N ATOM 21 CA LYS A 2 2.434 10.548 -6.662 1.00 0.00 C ATOM 22 C LYS A 2 2.664 9.146 -6.095 1.00 0.00 C ATOM 23 O LYS A 2 3.790 8.787 -5.755 1.00 0.00 O ATOM 24 CB LYS A 2 2.976 10.735 -8.081 1.00 0.00 C ATOM 25 CG LYS A 2 4.435 10.285 -8.174 1.00 0.00 C ATOM 26 CD LYS A 2 5.077 10.770 -9.475 1.00 0.00 C ATOM 27 CE LYS A 2 5.584 12.207 -9.334 1.00 0.00 C ATOM 28 NZ LYS A 2 6.212 12.661 -10.595 1.00 0.00 N ATOM 0 H LYS A 2 4.001 11.387 -5.554 1.00 0.00 H new ATOM 0 HA LYS A 2 1.356 10.688 -6.737 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.370 10.163 -8.784 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.896 11.783 -8.370 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.994 10.673 -7.322 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.488 9.198 -8.122 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.905 10.113 -9.743 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.351 10.715 -10.286 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.756 12.867 -9.075 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.306 12.266 -8.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.551 13.638 -10.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.014 12.041 -10.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.513 12.624 -11.364 1.00 0.00 H new ATOM 42 N CYS A 3 1.578 8.391 -6.012 1.00 0.00 N ATOM 43 CA CYS A 3 1.648 7.036 -5.492 1.00 0.00 C ATOM 44 C CYS A 3 0.740 6.147 -6.345 1.00 0.00 C ATOM 45 O CYS A 3 0.080 6.629 -7.264 1.00 0.00 O ATOM 46 CB CYS A 3 1.274 6.978 -4.010 1.00 0.00 C ATOM 47 SG CYS A 3 2.677 7.190 -2.855 1.00 0.00 S ATOM 0 H CYS A 3 0.646 8.692 -6.296 1.00 0.00 H new ATOM 0 HA CYS A 3 2.674 6.673 -5.554 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.534 7.752 -3.806 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.797 6.019 -3.808 1.00 0.00 H new ATOM 52 N LYS A 4 0.736 4.865 -6.010 1.00 0.00 N ATOM 53 CA LYS A 4 -0.080 3.905 -6.733 1.00 0.00 C ATOM 54 C LYS A 4 -1.346 3.609 -5.927 1.00 0.00 C ATOM 55 O LYS A 4 -1.355 3.746 -4.705 1.00 0.00 O ATOM 56 CB LYS A 4 0.738 2.657 -7.075 1.00 0.00 C ATOM 57 CG LYS A 4 2.015 3.029 -7.830 1.00 0.00 C ATOM 58 CD LYS A 4 2.702 1.783 -8.392 1.00 0.00 C ATOM 59 CE LYS A 4 4.035 2.142 -9.052 1.00 0.00 C ATOM 60 NZ LYS A 4 5.087 2.326 -8.028 1.00 0.00 N ATOM 0 H LYS A 4 1.285 4.469 -5.247 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.400 4.320 -7.689 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.995 2.124 -6.160 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.137 1.979 -7.681 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.775 3.714 -8.643 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.697 3.554 -7.162 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.871 1.064 -7.590 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.050 1.301 -9.120 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.328 1.354 -9.746 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.924 3.056 -9.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.985 2.569 -8.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.812 3.094 -7.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.204 1.445 -7.488 1.00 0.00 H new ATOM 74 N LYS A 5 -2.385 3.208 -6.644 1.00 0.00 N ATOM 75 CA LYS A 5 -3.654 2.891 -6.011 1.00 0.00 C ATOM 76 C LYS A 5 -3.784 1.373 -5.870 1.00 0.00 C ATOM 77 O LYS A 5 -2.793 0.651 -5.962 1.00 0.00 O ATOM 78 CB LYS A 5 -4.811 3.538 -6.776 1.00 0.00 C ATOM 79 CG LYS A 5 -4.590 5.044 -6.932 1.00 0.00 C ATOM 80 CD LYS A 5 -5.910 5.808 -6.807 1.00 0.00 C ATOM 81 CE LYS A 5 -6.275 6.035 -5.339 1.00 0.00 C ATOM 82 NZ LYS A 5 -5.543 7.202 -4.797 1.00 0.00 N ATOM 0 H LYS A 5 -2.374 3.095 -7.658 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.693 3.310 -5.005 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.905 3.077 -7.759 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.747 3.357 -6.248 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.890 5.393 -6.173 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.137 5.250 -7.902 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.829 6.767 -7.318 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.705 5.250 -7.301 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.349 6.197 -5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.035 5.145 -4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.802 7.342 -3.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.519 7.033 -4.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.792 8.052 -5.342 1.00 0.00 H new ATOM 96 N LEU A 6 -5.014 0.934 -5.650 1.00 0.00 N ATOM 97 CA LEU A 6 -5.287 -0.485 -5.495 1.00 0.00 C ATOM 98 C LEU A 6 -4.640 -1.252 -6.649 1.00 0.00 C ATOM 99 O LEU A 6 -4.247 -2.407 -6.489 1.00 0.00 O ATOM 100 CB LEU A 6 -6.791 -0.730 -5.359 1.00 0.00 C ATOM 101 CG LEU A 6 -7.462 -0.118 -4.128 1.00 0.00 C ATOM 102 CD1 LEU A 6 -8.541 0.887 -4.534 1.00 0.00 C ATOM 103 CD2 LEU A 6 -8.011 -1.207 -3.205 1.00 0.00 C ATOM 0 H LEU A 6 -5.834 1.536 -5.575 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.843 -0.861 -4.573 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.284 -0.339 -6.249 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.964 -1.806 -5.345 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.707 0.431 -3.565 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.002 1.307 -3.640 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.090 1.688 -5.120 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.301 0.383 -5.132 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.483 -0.745 -2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.747 -1.804 -3.744 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.195 -1.850 -2.875 1.00 0.00 H new ATOM 115 N VAL A 7 -4.550 -0.580 -7.788 1.00 0.00 N ATOM 116 CA VAL A 7 -3.958 -1.185 -8.969 1.00 0.00 C ATOM 117 C VAL A 7 -2.538 -0.645 -9.156 1.00 0.00 C ATOM 118 O VAL A 7 -2.324 0.566 -9.139 1.00 0.00 O ATOM 119 CB VAL A 7 -4.854 -0.944 -10.185 1.00 0.00 C ATOM 120 CG1 VAL A 7 -4.144 -1.351 -11.478 1.00 0.00 C ATOM 121 CG2 VAL A 7 -6.188 -1.678 -10.037 1.00 0.00 C ATOM 0 H VAL A 7 -4.877 0.377 -7.918 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.882 -2.265 -8.847 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.064 0.124 -10.240 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.803 -1.170 -12.327 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.233 -0.764 -11.593 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.890 -2.410 -11.436 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.806 -1.490 -10.915 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.006 -2.749 -9.944 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.704 -1.319 -9.146 1.00 0.00 H new ATOM 131 N PRO A 8 -1.581 -1.595 -9.334 1.00 0.00 N ATOM 132 CA PRO A 8 -0.188 -1.227 -9.524 1.00 0.00 C ATOM 133 C PRO A 8 0.046 -0.676 -10.932 1.00 0.00 C ATOM 134 O PRO A 8 1.050 -0.011 -11.183 1.00 0.00 O ATOM 135 CB PRO A 8 0.596 -2.499 -9.245 1.00 0.00 C ATOM 136 CG PRO A 8 -0.402 -3.639 -9.365 1.00 0.00 C ATOM 137 CD PRO A 8 -1.798 -3.038 -9.360 1.00 0.00 C ATOM 0 HA PRO A 8 0.130 -0.425 -8.858 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.413 -2.618 -9.957 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.041 -2.473 -8.250 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.231 -4.201 -10.283 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.284 -4.338 -8.537 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -2.361 -3.338 -10.244 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.368 -3.368 -8.492 1.00 0.00 H new ATOM 145 N LEU A 9 -0.896 -0.974 -11.814 1.00 0.00 N ATOM 146 CA LEU A 9 -0.805 -0.518 -13.190 1.00 0.00 C ATOM 147 C LEU A 9 -1.451 0.864 -13.309 1.00 0.00 C ATOM 148 O LEU A 9 -1.535 1.422 -14.402 1.00 0.00 O ATOM 149 CB LEU A 9 -1.400 -1.559 -14.141 1.00 0.00 C ATOM 150 CG LEU A 9 -0.832 -2.975 -14.025 1.00 0.00 C ATOM 151 CD1 LEU A 9 -1.692 -3.975 -14.800 1.00 0.00 C ATOM 152 CD2 LEU A 9 0.632 -3.016 -14.465 1.00 0.00 C ATOM 0 H LEU A 9 -1.727 -1.526 -11.602 1.00 0.00 H new ATOM 0 HA LEU A 9 0.238 -0.409 -13.486 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.476 -1.605 -13.971 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.254 -1.213 -15.164 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.861 -3.270 -12.976 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.267 -4.974 -14.701 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.705 -3.971 -14.399 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.717 -3.694 -15.853 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.011 -4.034 -14.373 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.709 -2.693 -15.503 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.221 -2.351 -13.833 1.00 0.00 H new ATOM 164 N PHE A 10 -1.892 1.376 -12.169 1.00 0.00 N ATOM 165 CA PHE A 10 -2.528 2.681 -12.131 1.00 0.00 C ATOM 166 C PHE A 10 -1.971 3.530 -10.986 1.00 0.00 C ATOM 167 O PHE A 10 -1.803 3.040 -9.870 1.00 0.00 O ATOM 168 CB PHE A 10 -4.021 2.445 -11.895 1.00 0.00 C ATOM 169 CG PHE A 10 -4.837 2.287 -13.180 1.00 0.00 C ATOM 170 CD1 PHE A 10 -4.697 3.188 -14.189 1.00 0.00 C ATOM 171 CD2 PHE A 10 -5.702 1.246 -13.312 1.00 0.00 C ATOM 172 CE1 PHE A 10 -5.454 3.042 -15.381 1.00 0.00 C ATOM 173 CE2 PHE A 10 -6.459 1.100 -14.505 1.00 0.00 C ATOM 174 CZ PHE A 10 -6.319 2.001 -15.514 1.00 0.00 C ATOM 0 H PHE A 10 -1.821 0.910 -11.265 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.343 3.212 -13.065 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.145 1.550 -11.286 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.424 3.279 -11.321 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.010 4.015 -14.083 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.813 0.531 -12.510 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.343 3.758 -16.182 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.146 0.273 -14.611 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.895 1.890 -16.421 1.00 0.00 H new ATOM 184 N SER A 11 -1.700 4.788 -11.302 1.00 0.00 N ATOM 185 CA SER A 11 -1.165 5.709 -10.314 1.00 0.00 C ATOM 186 C SER A 11 -1.971 7.010 -10.321 1.00 0.00 C ATOM 187 O SER A 11 -2.512 7.403 -11.354 1.00 0.00 O ATOM 188 CB SER A 11 0.314 5.999 -10.575 1.00 0.00 C ATOM 189 OG SER A 11 0.592 6.145 -11.965 1.00 0.00 O ATOM 0 H SER A 11 -1.841 5.191 -12.228 1.00 0.00 H new ATOM 0 HA SER A 11 -1.248 5.243 -9.332 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.603 6.909 -10.050 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.920 5.190 -10.167 1.00 0.00 H new ATOM 0 HG SER A 11 1.546 6.331 -12.090 1.00 0.00 H new ATOM 195 N LYS A 12 -2.025 7.641 -9.158 1.00 0.00 N ATOM 196 CA LYS A 12 -2.755 8.889 -9.017 1.00 0.00 C ATOM 197 C LYS A 12 -1.941 9.858 -8.158 1.00 0.00 C ATOM 198 O LYS A 12 -0.982 9.455 -7.501 1.00 0.00 O ATOM 199 CB LYS A 12 -4.165 8.628 -8.481 1.00 0.00 C ATOM 200 CG LYS A 12 -5.116 9.764 -8.863 1.00 0.00 C ATOM 201 CD LYS A 12 -6.574 9.306 -8.792 1.00 0.00 C ATOM 202 CE LYS A 12 -7.522 10.428 -9.220 1.00 0.00 C ATOM 203 NZ LYS A 12 -7.546 11.503 -8.204 1.00 0.00 N ATOM 0 H LYS A 12 -1.575 7.311 -8.304 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.891 9.362 -9.990 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.540 7.685 -8.879 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.132 8.526 -7.396 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.964 10.611 -8.194 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.888 10.110 -9.871 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.718 8.438 -9.435 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.811 8.992 -7.775 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.204 10.834 -10.180 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.527 10.029 -9.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.302 12.179 -8.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.722 11.090 -7.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.630 11.996 -8.199 1.00 0.00 H new ATOM 217 N THR A 13 -2.352 11.117 -8.190 1.00 0.00 N ATOM 218 CA THR A 13 -1.672 12.146 -7.422 1.00 0.00 C ATOM 219 C THR A 13 -2.543 12.598 -6.248 1.00 0.00 C ATOM 220 O THR A 13 -3.678 13.031 -6.442 1.00 0.00 O ATOM 221 CB THR A 13 -1.304 13.283 -8.378 1.00 0.00 C ATOM 222 OG1 THR A 13 -0.388 12.685 -9.291 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.485 14.380 -7.694 1.00 0.00 C ATOM 0 H THR A 13 -3.148 11.448 -8.736 1.00 0.00 H new ATOM 0 HA THR A 13 -0.753 11.765 -6.977 1.00 0.00 H new ATOM 0 HB THR A 13 -2.213 13.715 -8.796 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.099 13.352 -9.948 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.250 15.162 -8.416 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.061 14.805 -6.872 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.441 13.955 -7.306 1.00 0.00 H new ATOM 231 N CYS A 14 -1.978 12.482 -5.055 1.00 0.00 N ATOM 232 CA CYS A 14 -2.689 12.874 -3.849 1.00 0.00 C ATOM 233 C CYS A 14 -3.147 14.324 -4.011 1.00 0.00 C ATOM 234 O CYS A 14 -2.323 15.235 -4.085 1.00 0.00 O ATOM 235 CB CYS A 14 -1.828 12.683 -2.599 1.00 0.00 C ATOM 236 SG CYS A 14 -1.266 10.966 -2.308 1.00 0.00 S ATOM 0 H CYS A 14 -1.037 12.122 -4.897 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.560 12.233 -3.712 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.953 13.328 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.395 13.017 -1.730 1.00 0.00 H new ATOM 241 N PRO A 15 -4.495 14.499 -4.063 1.00 0.00 N ATOM 242 CA PRO A 15 -5.072 15.823 -4.215 1.00 0.00 C ATOM 243 C PRO A 15 -4.986 16.612 -2.907 1.00 0.00 C ATOM 244 O PRO A 15 -4.691 16.047 -1.855 1.00 0.00 O ATOM 245 CB PRO A 15 -6.503 15.579 -4.668 1.00 0.00 C ATOM 246 CG PRO A 15 -6.814 14.136 -4.307 1.00 0.00 C ATOM 247 CD PRO A 15 -5.500 13.444 -3.979 1.00 0.00 C ATOM 0 HA PRO A 15 -4.537 16.434 -4.942 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.192 16.263 -4.172 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.607 15.744 -5.740 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.491 14.093 -3.454 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.313 13.634 -5.136 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.524 12.999 -2.984 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.289 12.639 -4.684 1.00 0.00 H new ATOM 255 N ALA A 16 -5.249 17.907 -3.015 1.00 0.00 N ATOM 256 CA ALA A 16 -5.205 18.779 -1.854 1.00 0.00 C ATOM 257 C ALA A 16 -5.918 18.099 -0.684 1.00 0.00 C ATOM 258 O ALA A 16 -6.980 17.505 -0.859 1.00 0.00 O ATOM 259 CB ALA A 16 -5.826 20.132 -2.208 1.00 0.00 C ATOM 0 H ALA A 16 -5.493 18.373 -3.889 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.174 18.963 -1.551 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.793 20.786 -1.337 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.266 20.587 -3.025 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.862 19.988 -2.515 1.00 0.00 H new ATOM 265 N GLY A 17 -5.304 18.209 0.486 1.00 0.00 N ATOM 266 CA GLY A 17 -5.867 17.612 1.685 1.00 0.00 C ATOM 267 C GLY A 17 -5.040 16.407 2.138 1.00 0.00 C ATOM 268 O GLY A 17 -4.851 16.193 3.334 1.00 0.00 O ATOM 0 H GLY A 17 -4.423 18.702 0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.902 18.354 2.483 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.894 17.301 1.493 1.00 0.00 H new ATOM 272 N LYS A 18 -4.569 15.651 1.156 1.00 0.00 N ATOM 273 CA LYS A 18 -3.767 14.473 1.439 1.00 0.00 C ATOM 274 C LYS A 18 -2.438 14.574 0.687 1.00 0.00 C ATOM 275 O LYS A 18 -2.417 14.865 -0.508 1.00 0.00 O ATOM 276 CB LYS A 18 -4.556 13.200 1.125 1.00 0.00 C ATOM 277 CG LYS A 18 -5.540 13.434 -0.023 1.00 0.00 C ATOM 278 CD LYS A 18 -6.402 12.194 -0.266 1.00 0.00 C ATOM 279 CE LYS A 18 -7.590 12.154 0.698 1.00 0.00 C ATOM 280 NZ LYS A 18 -8.387 10.925 0.487 1.00 0.00 N ATOM 0 H LYS A 18 -4.728 15.832 0.165 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.530 14.419 2.501 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.868 12.397 0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.098 12.876 2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.179 14.286 0.209 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.992 13.684 -0.931 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.763 12.194 -1.294 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.797 11.296 -0.141 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.232 12.190 1.727 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.218 13.032 0.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.189 10.913 1.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.744 10.906 -0.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.789 10.091 0.653 1.00 0.00 H new ATOM 294 N ASN A 19 -1.361 14.328 1.418 1.00 0.00 N ATOM 295 CA ASN A 19 -0.031 14.388 0.835 1.00 0.00 C ATOM 296 C ASN A 19 0.787 13.189 1.319 1.00 0.00 C ATOM 297 O ASN A 19 2.009 13.168 1.176 1.00 0.00 O ATOM 298 CB ASN A 19 0.700 15.662 1.262 1.00 0.00 C ATOM 299 CG ASN A 19 0.046 16.902 0.649 1.00 0.00 C ATOM 300 OD1 ASN A 19 -1.163 17.069 0.664 1.00 0.00 O ATOM 301 ND2 ASN A 19 0.908 17.759 0.110 1.00 0.00 N ATOM 0 H ASN A 19 -1.382 14.087 2.409 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.137 14.379 -0.250 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.693 15.743 2.349 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.744 15.607 0.953 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.569 18.617 -0.325 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.908 17.558 0.132 1.00 0.00 H new ATOM 308 N LEU A 20 0.081 12.219 1.880 1.00 0.00 N ATOM 309 CA LEU A 20 0.726 11.019 2.386 1.00 0.00 C ATOM 310 C LEU A 20 0.194 9.801 1.628 1.00 0.00 C ATOM 311 O LEU A 20 -0.863 9.868 1.003 1.00 0.00 O ATOM 312 CB LEU A 20 0.561 10.920 3.903 1.00 0.00 C ATOM 313 CG LEU A 20 1.357 11.930 4.732 1.00 0.00 C ATOM 314 CD1 LEU A 20 0.888 11.935 6.189 1.00 0.00 C ATOM 315 CD2 LEU A 20 2.860 11.670 4.616 1.00 0.00 C ATOM 0 H LEU A 20 -0.932 12.239 1.996 1.00 0.00 H new ATOM 0 HA LEU A 20 1.801 11.061 2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.496 11.037 4.142 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.849 9.916 4.215 1.00 0.00 H new ATOM 0 HG LEU A 20 1.169 12.925 4.330 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.470 12.661 6.756 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.168 12.204 6.231 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.027 10.943 6.619 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.403 12.401 5.214 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.085 10.667 4.978 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.165 11.756 3.573 1.00 0.00 H new ATOM 327 N CYS A 21 0.950 8.717 1.709 1.00 0.00 N ATOM 328 CA CYS A 21 0.568 7.485 1.039 1.00 0.00 C ATOM 329 C CYS A 21 0.303 6.420 2.105 1.00 0.00 C ATOM 330 O CYS A 21 1.165 6.142 2.937 1.00 0.00 O ATOM 331 CB CYS A 21 1.630 7.035 0.034 1.00 0.00 C ATOM 332 SG CYS A 21 2.000 8.247 -1.286 1.00 0.00 S ATOM 0 H CYS A 21 1.826 8.666 2.229 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.340 7.650 0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.551 6.815 0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.301 6.104 -0.428 1.00 0.00 H new ATOM 337 N TYR A 22 -0.894 5.854 2.046 1.00 0.00 N ATOM 338 CA TYR A 22 -1.283 4.826 2.996 1.00 0.00 C ATOM 339 C TYR A 22 -1.325 3.450 2.328 1.00 0.00 C ATOM 340 O TYR A 22 -1.670 3.337 1.153 1.00 0.00 O ATOM 341 CB TYR A 22 -2.691 5.196 3.465 1.00 0.00 C ATOM 342 CG TYR A 22 -3.809 4.581 2.620 1.00 0.00 C ATOM 343 CD1 TYR A 22 -4.074 3.229 2.704 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.554 5.379 1.775 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.126 2.651 1.909 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.606 4.800 0.980 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.840 3.465 1.087 1.00 0.00 C ATOM 348 OH TYR A 22 -6.834 2.918 0.336 1.00 0.00 O ATOM 0 H TYR A 22 -1.607 6.088 1.355 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.569 4.773 3.818 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.814 4.877 4.500 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.794 6.281 3.452 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.492 2.605 3.366 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.348 6.437 1.710 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.343 1.594 1.964 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.196 5.412 0.314 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.260 3.617 -0.203 1.00 0.00 H new ATOM 358 N LYS A 23 -0.970 2.439 3.107 1.00 0.00 N ATOM 359 CA LYS A 23 -0.963 1.075 2.605 1.00 0.00 C ATOM 360 C LYS A 23 -1.500 0.136 3.687 1.00 0.00 C ATOM 361 O LYS A 23 -1.131 0.252 4.855 1.00 0.00 O ATOM 362 CB LYS A 23 0.430 0.697 2.099 1.00 0.00 C ATOM 363 CG LYS A 23 1.328 0.243 3.252 1.00 0.00 C ATOM 364 CD LYS A 23 2.759 -0.004 2.769 1.00 0.00 C ATOM 365 CE LYS A 23 3.501 1.317 2.554 1.00 0.00 C ATOM 366 NZ LYS A 23 4.929 1.066 2.258 1.00 0.00 N ATOM 0 H LYS A 23 -0.685 2.537 4.082 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.625 0.982 1.744 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.349 -0.101 1.361 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.882 1.552 1.596 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.331 1.001 4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.927 -0.670 3.693 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.294 -0.611 3.500 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.740 -0.570 1.838 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.044 1.868 1.732 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.412 1.940 3.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.418 1.972 2.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.365 0.559 3.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.009 0.490 1.396 1.00 0.00 H new ATOM 380 N MET A 24 -2.363 -0.774 3.260 1.00 0.00 N ATOM 381 CA MET A 24 -2.955 -1.733 4.178 1.00 0.00 C ATOM 382 C MET A 24 -2.509 -3.158 3.845 1.00 0.00 C ATOM 383 O MET A 24 -2.652 -3.608 2.709 1.00 0.00 O ATOM 384 CB MET A 24 -4.480 -1.643 4.097 1.00 0.00 C ATOM 385 CG MET A 24 -5.134 -2.327 5.300 1.00 0.00 C ATOM 386 SD MET A 24 -5.401 -4.056 4.949 1.00 0.00 S ATOM 387 CE MET A 24 -7.181 -4.126 5.071 1.00 0.00 C ATOM 0 H MET A 24 -2.667 -0.868 2.291 1.00 0.00 H new ATOM 0 HA MET A 24 -2.621 -1.495 5.188 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.785 -0.597 4.059 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.827 -2.110 3.175 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.499 -2.220 6.179 1.00 0.00 H new ATOM 0 HG3 MET A 24 -6.083 -1.844 5.532 1.00 0.00 H new ATOM 0 HE1 MET A 24 -7.518 -5.148 4.896 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.490 -3.808 6.067 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.623 -3.465 4.325 1.00 0.00 H new ATOM 397 N PHE A 25 -1.977 -3.829 4.856 1.00 0.00 N ATOM 398 CA PHE A 25 -1.509 -5.194 4.685 1.00 0.00 C ATOM 399 C PHE A 25 -1.810 -6.036 5.926 1.00 0.00 C ATOM 400 O PHE A 25 -2.139 -5.498 6.982 1.00 0.00 O ATOM 401 CB PHE A 25 0.006 -5.126 4.485 1.00 0.00 C ATOM 402 CG PHE A 25 0.750 -4.400 5.608 1.00 0.00 C ATOM 403 CD1 PHE A 25 0.737 -3.041 5.665 1.00 0.00 C ATOM 404 CD2 PHE A 25 1.424 -5.114 6.550 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.428 -2.368 6.708 1.00 0.00 C ATOM 406 CE2 PHE A 25 2.114 -4.441 7.592 1.00 0.00 C ATOM 407 CZ PHE A 25 2.101 -3.082 7.649 1.00 0.00 C ATOM 0 H PHE A 25 -1.860 -3.453 5.797 1.00 0.00 H new ATOM 0 HA PHE A 25 -2.011 -5.656 3.835 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.397 -6.140 4.400 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.215 -4.624 3.540 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.202 -2.474 4.918 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.434 -6.193 6.505 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.419 -1.289 6.753 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.649 -5.008 8.339 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.626 -2.570 8.442 1.00 0.00 H new ATOM 417 N MET A 26 -1.687 -7.345 5.758 1.00 0.00 N ATOM 418 CA MET A 26 -1.941 -8.267 6.852 1.00 0.00 C ATOM 419 C MET A 26 -0.666 -8.530 7.656 1.00 0.00 C ATOM 420 O MET A 26 0.387 -8.805 7.083 1.00 0.00 O ATOM 421 CB MET A 26 -2.474 -9.588 6.292 1.00 0.00 C ATOM 422 CG MET A 26 -3.993 -9.536 6.117 1.00 0.00 C ATOM 423 SD MET A 26 -4.399 -9.217 4.408 1.00 0.00 S ATOM 424 CE MET A 26 -6.165 -8.996 4.545 1.00 0.00 C ATOM 0 H MET A 26 -1.415 -7.789 4.881 1.00 0.00 H new ATOM 0 HA MET A 26 -2.680 -7.819 7.516 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.001 -9.798 5.333 1.00 0.00 H new ATOM 0 HB3 MET A 26 -2.209 -10.405 6.963 1.00 0.00 H new ATOM 0 HG2 MET A 26 -4.437 -10.480 6.435 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.414 -8.756 6.751 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.583 -8.787 3.560 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.615 -9.904 4.945 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.376 -8.161 5.214 1.00 0.00 H new ATOM 434 N VAL A 27 -0.804 -8.437 8.970 1.00 0.00 N ATOM 435 CA VAL A 27 0.324 -8.662 9.858 1.00 0.00 C ATOM 436 C VAL A 27 0.752 -10.128 9.771 1.00 0.00 C ATOM 437 O VAL A 27 0.517 -10.903 10.696 1.00 0.00 O ATOM 438 CB VAL A 27 -0.036 -8.228 11.281 1.00 0.00 C ATOM 439 CG1 VAL A 27 -1.219 -9.036 11.818 1.00 0.00 C ATOM 440 CG2 VAL A 27 1.174 -8.341 12.211 1.00 0.00 C ATOM 0 H VAL A 27 -1.679 -8.209 9.441 1.00 0.00 H new ATOM 0 HA VAL A 27 1.177 -8.056 9.553 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.335 -7.180 11.247 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.454 -8.708 12.830 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.086 -8.882 11.176 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.961 -10.095 11.831 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.891 -8.027 13.216 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.517 -9.375 12.237 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.977 -7.702 11.843 1.00 0.00 H new ATOM 450 N ALA A 28 1.374 -10.464 8.650 1.00 0.00 N ATOM 451 CA ALA A 28 1.838 -11.823 8.430 1.00 0.00 C ATOM 452 C ALA A 28 2.781 -11.847 7.225 1.00 0.00 C ATOM 453 O ALA A 28 3.815 -12.512 7.255 1.00 0.00 O ATOM 454 CB ALA A 28 0.634 -12.750 8.247 1.00 0.00 C ATOM 0 H ALA A 28 1.567 -9.818 7.885 1.00 0.00 H new ATOM 0 HA ALA A 28 2.398 -12.182 9.294 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.982 -13.770 8.082 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.012 -12.719 9.141 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.050 -12.422 7.387 1.00 0.00 H new ATOM 460 N ALA A 29 2.389 -11.113 6.193 1.00 0.00 N ATOM 461 CA ALA A 29 3.187 -11.042 4.981 1.00 0.00 C ATOM 462 C ALA A 29 3.573 -9.586 4.714 1.00 0.00 C ATOM 463 O ALA A 29 2.975 -8.927 3.865 1.00 0.00 O ATOM 464 CB ALA A 29 2.406 -11.660 3.819 1.00 0.00 C ATOM 0 H ALA A 29 1.530 -10.563 6.172 1.00 0.00 H new ATOM 0 HA ALA A 29 4.109 -11.612 5.095 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.004 -11.607 2.909 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.181 -12.702 4.045 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.475 -11.111 3.674 1.00 0.00 H new ATOM 470 N PRO A 30 4.596 -9.114 5.476 1.00 0.00 N ATOM 471 CA PRO A 30 5.069 -7.747 5.330 1.00 0.00 C ATOM 472 C PRO A 30 5.898 -7.587 4.055 1.00 0.00 C ATOM 473 O PRO A 30 7.061 -7.190 4.112 1.00 0.00 O ATOM 474 CB PRO A 30 5.864 -7.470 6.595 1.00 0.00 C ATOM 475 CG PRO A 30 6.198 -8.830 7.185 1.00 0.00 C ATOM 476 CD PRO A 30 5.327 -9.865 6.491 1.00 0.00 C ATOM 0 HA PRO A 30 4.256 -7.029 5.221 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.771 -6.908 6.371 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.284 -6.872 7.297 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.254 -9.060 7.040 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.015 -8.836 8.260 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.931 -10.653 6.042 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.647 -10.346 7.194 1.00 0.00 H new ATOM 484 N HIS A 31 5.268 -7.904 2.933 1.00 0.00 N ATOM 485 CA HIS A 31 5.933 -7.800 1.646 1.00 0.00 C ATOM 486 C HIS A 31 4.897 -7.525 0.554 1.00 0.00 C ATOM 487 O HIS A 31 5.095 -6.650 -0.288 1.00 0.00 O ATOM 488 CB HIS A 31 6.772 -9.049 1.365 1.00 0.00 C ATOM 489 CG HIS A 31 7.403 -9.070 -0.006 1.00 0.00 C ATOM 490 ND1 HIS A 31 7.232 -10.117 -0.895 1.00 0.00 N ATOM 491 CD2 HIS A 31 8.205 -8.161 -0.632 1.00 0.00 C ATOM 492 CE1 HIS A 31 7.905 -9.841 -2.002 1.00 0.00 C ATOM 493 NE2 HIS A 31 8.508 -8.629 -1.837 1.00 0.00 N ATOM 0 H HIS A 31 4.304 -8.233 2.889 1.00 0.00 H new ATOM 0 HA HIS A 31 6.629 -6.961 1.659 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.558 -9.123 2.116 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.141 -9.931 1.477 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.537 -7.220 -0.218 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.966 -10.466 -2.881 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.095 -8.159 -2.526 1.00 0.00 H new ATOM 501 N VAL A 32 3.816 -8.288 0.602 1.00 0.00 N ATOM 502 CA VAL A 32 2.749 -8.137 -0.372 1.00 0.00 C ATOM 503 C VAL A 32 1.605 -7.334 0.250 1.00 0.00 C ATOM 504 O VAL A 32 0.977 -7.782 1.208 1.00 0.00 O ATOM 505 CB VAL A 32 2.307 -9.511 -0.881 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.197 -9.377 -1.926 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.495 -10.297 -1.440 1.00 0.00 C ATOM 0 H VAL A 32 3.656 -9.013 1.301 1.00 0.00 H new ATOM 0 HA VAL A 32 3.101 -7.581 -1.241 1.00 0.00 H new ATOM 0 HB VAL A 32 1.905 -10.069 -0.035 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.901 -10.368 -2.271 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.337 -8.876 -1.481 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.561 -8.792 -2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.153 -11.269 -1.795 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.940 -9.744 -2.268 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.239 -10.438 -0.656 1.00 0.00 H new ATOM 517 N PRO A 33 1.363 -6.130 -0.334 1.00 0.00 N ATOM 518 CA PRO A 33 0.306 -5.261 0.153 1.00 0.00 C ATOM 519 C PRO A 33 -1.070 -5.781 -0.269 1.00 0.00 C ATOM 520 O PRO A 33 -1.171 -6.815 -0.926 1.00 0.00 O ATOM 521 CB PRO A 33 0.626 -3.891 -0.424 1.00 0.00 C ATOM 522 CG PRO A 33 1.578 -4.139 -1.583 1.00 0.00 C ATOM 523 CD PRO A 33 2.087 -5.567 -1.470 1.00 0.00 C ATOM 0 HA PRO A 33 0.263 -5.220 1.241 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.280 -3.389 -0.763 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.084 -3.248 0.327 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.068 -3.990 -2.535 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.409 -3.434 -1.552 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.892 -6.130 -2.382 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.164 -5.592 -1.305 1.00 0.00 H new ATOM 531 N VAL A 34 -2.094 -5.039 0.127 1.00 0.00 N ATOM 532 CA VAL A 34 -3.459 -5.413 -0.201 1.00 0.00 C ATOM 533 C VAL A 34 -4.170 -4.219 -0.842 1.00 0.00 C ATOM 534 O VAL A 34 -4.762 -4.346 -1.912 1.00 0.00 O ATOM 535 CB VAL A 34 -4.174 -5.934 1.047 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.575 -6.445 0.704 1.00 0.00 C ATOM 537 CG2 VAL A 34 -3.348 -7.020 1.739 1.00 0.00 C ATOM 0 H VAL A 34 -2.006 -4.181 0.672 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.468 -6.226 -0.927 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.283 -5.102 1.742 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.061 -6.810 1.609 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.164 -5.633 0.278 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.499 -7.257 -0.019 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.879 -7.373 2.623 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.193 -7.852 1.052 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.383 -6.610 2.035 1.00 0.00 H new ATOM 547 N LYS A 35 -4.087 -3.086 -0.160 1.00 0.00 N ATOM 548 CA LYS A 35 -4.714 -1.870 -0.650 1.00 0.00 C ATOM 549 C LYS A 35 -3.676 -0.747 -0.693 1.00 0.00 C ATOM 550 O LYS A 35 -2.674 -0.796 0.018 1.00 0.00 O ATOM 551 CB LYS A 35 -5.951 -1.532 0.185 1.00 0.00 C ATOM 552 CG LYS A 35 -6.996 -2.645 0.092 1.00 0.00 C ATOM 553 CD LYS A 35 -7.503 -3.038 1.481 1.00 0.00 C ATOM 554 CE LYS A 35 -8.660 -4.035 1.381 1.00 0.00 C ATOM 555 NZ LYS A 35 -9.926 -3.330 1.077 1.00 0.00 N ATOM 0 H LYS A 35 -3.595 -2.984 0.728 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.074 -2.011 -1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.663 -1.385 1.226 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.383 -0.593 -0.162 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.832 -2.313 -0.524 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.563 -3.515 -0.401 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.689 -3.477 2.058 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.831 -2.148 2.018 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.449 -4.769 0.603 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.758 -4.583 2.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.701 -4.020 1.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.133 -2.647 1.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.834 -2.827 0.171 1.00 0.00 H new ATOM 569 N ARG A 36 -3.951 0.238 -1.536 1.00 0.00 N ATOM 570 CA ARG A 36 -3.054 1.371 -1.681 1.00 0.00 C ATOM 571 C ARG A 36 -3.827 2.603 -2.155 1.00 0.00 C ATOM 572 O ARG A 36 -4.543 2.545 -3.153 1.00 0.00 O ATOM 573 CB ARG A 36 -1.936 1.064 -2.680 1.00 0.00 C ATOM 574 CG ARG A 36 -1.104 -0.135 -2.220 1.00 0.00 C ATOM 575 CD ARG A 36 -1.707 -1.447 -2.724 1.00 0.00 C ATOM 576 NE ARG A 36 -0.934 -1.949 -3.881 1.00 0.00 N ATOM 577 CZ ARG A 36 -1.204 -3.091 -4.528 1.00 0.00 C ATOM 578 NH1 ARG A 36 -2.231 -3.856 -4.135 1.00 0.00 N ATOM 579 NH2 ARG A 36 -0.448 -3.467 -5.569 1.00 0.00 N ATOM 0 H ARG A 36 -4.783 0.274 -2.125 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.610 1.569 -0.705 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.366 0.858 -3.660 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.293 1.937 -2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.083 -0.036 -2.587 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.051 -0.149 -1.131 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.704 -2.189 -1.925 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.747 -1.292 -3.011 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.145 -1.390 -4.207 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.807 -3.569 -3.344 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.437 -4.725 -4.627 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.333 -2.884 -5.869 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.654 -4.336 -6.061 1.00 0.00 H new ATOM 593 N GLY A 37 -3.656 3.690 -1.416 1.00 0.00 N ATOM 594 CA GLY A 37 -4.329 4.934 -1.748 1.00 0.00 C ATOM 595 C GLY A 37 -3.660 6.122 -1.052 1.00 0.00 C ATOM 596 O GLY A 37 -2.595 5.976 -0.455 1.00 0.00 O ATOM 0 H GLY A 37 -3.061 3.735 -0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.312 5.084 -2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.376 4.876 -1.450 1.00 0.00 H new ATOM 600 N CYS A 38 -4.315 7.269 -1.152 1.00 0.00 N ATOM 601 CA CYS A 38 -3.797 8.481 -0.539 1.00 0.00 C ATOM 602 C CYS A 38 -4.536 8.705 0.782 1.00 0.00 C ATOM 603 O CYS A 38 -5.589 8.114 1.016 1.00 0.00 O ATOM 604 CB CYS A 38 -3.923 9.686 -1.474 1.00 0.00 C ATOM 605 SG CYS A 38 -2.721 9.715 -2.854 1.00 0.00 S ATOM 0 H CYS A 38 -5.199 7.385 -1.648 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.731 8.365 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.931 9.703 -1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.804 10.597 -0.888 1.00 0.00 H new ATOM 610 N ILE A 39 -3.955 9.560 1.611 1.00 0.00 N ATOM 611 CA ILE A 39 -4.545 9.869 2.902 1.00 0.00 C ATOM 612 C ILE A 39 -3.921 11.155 3.448 1.00 0.00 C ATOM 613 O ILE A 39 -2.817 11.528 3.057 1.00 0.00 O ATOM 614 CB ILE A 39 -4.417 8.673 3.849 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.530 8.685 4.899 1.00 0.00 C ATOM 616 CG2 ILE A 39 -3.028 8.625 4.487 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.820 7.271 5.406 1.00 0.00 C ATOM 0 H ILE A 39 -3.082 10.048 1.413 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.615 10.052 2.799 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.534 7.760 3.265 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.240 9.322 5.734 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.435 9.114 4.470 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.964 7.766 5.155 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.272 8.535 3.707 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.857 9.540 5.055 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.615 7.307 6.151 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.133 6.643 4.572 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.919 6.854 5.856 1.00 0.00 H new ATOM 629 N ASP A 40 -4.657 11.797 4.344 1.00 0.00 N ATOM 630 CA ASP A 40 -4.190 13.033 4.948 1.00 0.00 C ATOM 631 C ASP A 40 -3.603 12.732 6.329 1.00 0.00 C ATOM 632 O ASP A 40 -2.469 13.108 6.620 1.00 0.00 O ATOM 633 CB ASP A 40 -5.340 14.026 5.130 1.00 0.00 C ATOM 634 CG ASP A 40 -6.502 13.519 5.987 1.00 0.00 C ATOM 635 OD1 ASP A 40 -7.165 12.561 5.535 1.00 0.00 O ATOM 636 OD2 ASP A 40 -6.701 14.102 7.074 1.00 0.00 O ATOM 0 H ASP A 40 -5.573 11.484 4.666 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.439 13.467 4.288 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.946 14.937 5.581 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.725 14.298 4.147 1.00 0.00 H new ATOM 641 N VAL A 41 -4.402 12.056 7.141 1.00 0.00 N ATOM 642 CA VAL A 41 -3.975 11.700 8.484 1.00 0.00 C ATOM 643 C VAL A 41 -3.719 10.193 8.550 1.00 0.00 C ATOM 644 O VAL A 41 -4.515 9.401 8.048 1.00 0.00 O ATOM 645 CB VAL A 41 -5.011 12.175 9.505 1.00 0.00 C ATOM 646 CG1 VAL A 41 -6.243 11.267 9.500 1.00 0.00 C ATOM 647 CG2 VAL A 41 -4.400 12.263 10.905 1.00 0.00 C ATOM 0 H VAL A 41 -5.342 11.745 6.895 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.039 12.200 8.733 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.332 13.176 9.216 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.963 11.627 10.235 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.699 11.277 8.510 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.946 10.249 9.752 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.157 12.603 11.612 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.038 11.280 11.206 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.569 12.969 10.896 1.00 0.00 H new ATOM 657 N CYS A 42 -2.603 9.842 9.173 1.00 0.00 N ATOM 658 CA CYS A 42 -2.232 8.444 9.312 1.00 0.00 C ATOM 659 C CYS A 42 -2.994 7.859 10.502 1.00 0.00 C ATOM 660 O CYS A 42 -2.800 8.288 11.639 1.00 0.00 O ATOM 661 CB CYS A 42 -0.719 8.273 9.463 1.00 0.00 C ATOM 662 SG CYS A 42 -0.113 6.562 9.231 1.00 0.00 S ATOM 0 H CYS A 42 -1.944 10.501 9.587 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.505 7.902 8.407 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.221 8.921 8.742 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.426 8.616 10.455 1.00 0.00 H new ATOM 667 N PRO A 43 -3.868 6.864 10.193 1.00 0.00 N ATOM 668 CA PRO A 43 -4.660 6.216 11.224 1.00 0.00 C ATOM 669 C PRO A 43 -3.804 5.255 12.051 1.00 0.00 C ATOM 670 O PRO A 43 -2.632 5.043 11.745 1.00 0.00 O ATOM 671 CB PRO A 43 -5.784 5.518 10.477 1.00 0.00 C ATOM 672 CG PRO A 43 -5.320 5.410 9.033 1.00 0.00 C ATOM 673 CD PRO A 43 -4.123 6.331 8.858 1.00 0.00 C ATOM 0 HA PRO A 43 -5.062 6.922 11.951 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.980 4.532 10.899 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.712 6.086 10.548 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.048 4.382 8.795 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.122 5.693 8.352 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.258 5.788 8.476 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.338 7.129 8.147 1.00 0.00 H new ATOM 681 N LYS A 44 -4.423 4.699 13.082 1.00 0.00 N ATOM 682 CA LYS A 44 -3.732 3.766 13.955 1.00 0.00 C ATOM 683 C LYS A 44 -3.731 2.378 13.312 1.00 0.00 C ATOM 684 O LYS A 44 -4.409 2.153 12.310 1.00 0.00 O ATOM 685 CB LYS A 44 -4.342 3.792 15.358 1.00 0.00 C ATOM 686 CG LYS A 44 -3.314 3.373 16.411 1.00 0.00 C ATOM 687 CD LYS A 44 -3.632 4.003 17.769 1.00 0.00 C ATOM 688 CE LYS A 44 -2.734 3.426 18.865 1.00 0.00 C ATOM 689 NZ LYS A 44 -1.327 3.832 18.650 1.00 0.00 N ATOM 0 H LYS A 44 -5.396 4.877 13.332 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.690 4.062 14.079 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.708 4.794 15.581 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.201 3.123 15.397 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.305 2.287 16.503 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.317 3.674 16.091 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.496 5.083 17.714 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.678 3.826 18.020 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.073 3.772 19.841 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.808 2.339 18.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.745 3.504 19.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.975 3.410 17.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.271 4.868 18.584 1.00 0.00 H new ATOM 703 N SER A 45 -2.962 1.482 13.913 1.00 0.00 N ATOM 704 CA SER A 45 -2.864 0.122 13.411 1.00 0.00 C ATOM 705 C SER A 45 -3.557 -0.843 14.375 1.00 0.00 C ATOM 706 O SER A 45 -3.835 -0.490 15.520 1.00 0.00 O ATOM 707 CB SER A 45 -1.404 -0.287 13.210 1.00 0.00 C ATOM 708 OG SER A 45 -0.905 0.125 11.940 1.00 0.00 O ATOM 0 H SER A 45 -2.401 1.671 14.743 1.00 0.00 H new ATOM 0 HA SER A 45 -3.362 0.079 12.442 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.793 0.151 13.999 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.315 -1.370 13.301 1.00 0.00 H new ATOM 0 HG SER A 45 0.074 0.159 11.969 1.00 0.00 H new ATOM 714 N SER A 46 -3.816 -2.043 13.877 1.00 0.00 N ATOM 715 CA SER A 46 -4.471 -3.062 14.680 1.00 0.00 C ATOM 716 C SER A 46 -3.627 -4.338 14.696 1.00 0.00 C ATOM 717 O SER A 46 -2.542 -4.377 14.117 1.00 0.00 O ATOM 718 CB SER A 46 -5.875 -3.361 14.151 1.00 0.00 C ATOM 719 OG SER A 46 -5.847 -4.234 13.026 1.00 0.00 O ATOM 0 H SER A 46 -3.584 -2.333 12.927 1.00 0.00 H new ATOM 0 HA SER A 46 -4.568 -2.685 15.698 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.473 -3.811 14.944 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.364 -2.427 13.873 1.00 0.00 H new ATOM 0 HG SER A 46 -5.080 -4.011 12.458 1.00 0.00 H new ATOM 725 N LEU A 47 -4.157 -5.351 15.365 1.00 0.00 N ATOM 726 CA LEU A 47 -3.466 -6.626 15.464 1.00 0.00 C ATOM 727 C LEU A 47 -3.773 -7.465 14.223 1.00 0.00 C ATOM 728 O LEU A 47 -3.089 -8.451 13.951 1.00 0.00 O ATOM 729 CB LEU A 47 -3.816 -7.324 16.780 1.00 0.00 C ATOM 730 CG LEU A 47 -3.166 -6.746 18.039 1.00 0.00 C ATOM 731 CD1 LEU A 47 -3.806 -5.411 18.424 1.00 0.00 C ATOM 732 CD2 LEU A 47 -3.207 -7.755 19.189 1.00 0.00 C ATOM 0 H LEU A 47 -5.057 -5.315 15.844 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.387 -6.474 15.487 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.898 -7.294 16.907 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.533 -8.373 16.698 1.00 0.00 H new ATOM 0 HG LEU A 47 -2.116 -6.548 17.821 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.325 -5.023 19.322 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.681 -4.699 17.608 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -4.869 -5.559 18.617 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -2.739 -7.320 20.072 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -4.243 -8.007 19.415 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.668 -8.658 18.900 1.00 0.00 H new ATOM 744 N LEU A 48 -4.801 -7.043 13.502 1.00 0.00 N ATOM 745 CA LEU A 48 -5.207 -7.744 12.295 1.00 0.00 C ATOM 746 C LEU A 48 -4.545 -7.087 11.082 1.00 0.00 C ATOM 747 O LEU A 48 -3.681 -7.686 10.442 1.00 0.00 O ATOM 748 CB LEU A 48 -6.732 -7.811 12.201 1.00 0.00 C ATOM 749 CG LEU A 48 -7.298 -8.566 10.997 1.00 0.00 C ATOM 750 CD1 LEU A 48 -6.977 -10.059 11.085 1.00 0.00 C ATOM 751 CD2 LEU A 48 -8.799 -8.310 10.844 1.00 0.00 C ATOM 0 H LEU A 48 -5.365 -6.224 13.730 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.867 -8.779 12.323 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.112 -8.279 13.109 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.120 -6.793 12.181 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.814 -8.185 10.098 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.391 -10.572 10.217 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.896 -10.198 11.108 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.415 -10.472 11.994 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -9.176 -8.859 9.981 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.319 -8.645 11.742 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.973 -7.244 10.701 1.00 0.00 H new ATOM 763 N VAL A 49 -4.974 -5.865 10.803 1.00 0.00 N ATOM 764 CA VAL A 49 -4.433 -5.121 9.678 1.00 0.00 C ATOM 765 C VAL A 49 -3.468 -4.053 10.196 1.00 0.00 C ATOM 766 O VAL A 49 -3.528 -3.670 11.363 1.00 0.00 O ATOM 767 CB VAL A 49 -5.573 -4.540 8.838 1.00 0.00 C ATOM 768 CG1 VAL A 49 -6.647 -5.596 8.566 1.00 0.00 C ATOM 769 CG2 VAL A 49 -6.177 -3.306 9.512 1.00 0.00 C ATOM 0 H VAL A 49 -5.690 -5.371 11.336 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.866 -5.780 9.021 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.158 -4.229 7.879 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.445 -5.157 7.967 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.206 -6.433 8.025 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -7.056 -5.951 9.512 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.985 -2.913 8.895 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.570 -3.582 10.491 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.407 -2.543 9.631 1.00 0.00 H new ATOM 779 N LYS A 50 -2.601 -3.601 9.302 1.00 0.00 N ATOM 780 CA LYS A 50 -1.624 -2.585 9.653 1.00 0.00 C ATOM 781 C LYS A 50 -1.563 -1.535 8.542 1.00 0.00 C ATOM 782 O LYS A 50 -1.383 -1.874 7.373 1.00 0.00 O ATOM 783 CB LYS A 50 -0.271 -3.227 9.967 1.00 0.00 C ATOM 784 CG LYS A 50 0.622 -2.268 10.757 1.00 0.00 C ATOM 785 CD LYS A 50 1.918 -2.956 11.190 1.00 0.00 C ATOM 786 CE LYS A 50 1.728 -3.699 12.514 1.00 0.00 C ATOM 787 NZ LYS A 50 2.966 -4.419 12.887 1.00 0.00 N ATOM 0 H LYS A 50 -2.555 -3.920 8.334 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.925 -2.068 10.564 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.423 -4.142 10.539 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.225 -3.510 9.039 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.856 -1.396 10.146 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.087 -1.907 11.635 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.238 -3.656 10.418 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.710 -2.215 11.295 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.461 -2.992 13.299 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.902 -4.405 12.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.820 -4.918 13.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.204 -5.107 12.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.746 -3.738 12.991 1.00 0.00 H new ATOM 801 N TYR A 51 -1.718 -0.283 8.945 1.00 0.00 N ATOM 802 CA TYR A 51 -1.683 0.818 7.998 1.00 0.00 C ATOM 803 C TYR A 51 -0.399 1.635 8.153 1.00 0.00 C ATOM 804 O TYR A 51 -0.269 2.422 9.089 1.00 0.00 O ATOM 805 CB TYR A 51 -2.882 1.706 8.338 1.00 0.00 C ATOM 806 CG TYR A 51 -4.179 1.296 7.637 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.464 1.778 6.376 1.00 0.00 C ATOM 808 CD2 TYR A 51 -5.064 0.444 8.267 1.00 0.00 C ATOM 809 CE1 TYR A 51 -5.684 1.393 5.717 1.00 0.00 C ATOM 810 CE2 TYR A 51 -6.284 0.058 7.607 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.534 0.552 6.365 1.00 0.00 C ATOM 812 OH TYR A 51 -7.687 0.187 5.742 1.00 0.00 O ATOM 0 H TYR A 51 -1.868 -0.006 9.915 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.716 0.444 6.975 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.042 1.686 9.416 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.646 2.736 8.070 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.771 2.444 5.883 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.841 0.067 9.254 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.919 1.764 4.730 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.985 -0.609 8.087 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.195 -0.417 6.322 1.00 0.00 H new ATOM 822 N VAL A 52 0.518 1.419 7.221 1.00 0.00 N ATOM 823 CA VAL A 52 1.788 2.125 7.243 1.00 0.00 C ATOM 824 C VAL A 52 1.732 3.297 6.260 1.00 0.00 C ATOM 825 O VAL A 52 1.313 3.132 5.115 1.00 0.00 O ATOM 826 CB VAL A 52 2.932 1.153 6.950 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.199 1.906 6.538 1.00 0.00 C ATOM 828 CG2 VAL A 52 3.200 0.244 8.150 1.00 0.00 C ATOM 0 H VAL A 52 0.407 0.765 6.446 1.00 0.00 H new ATOM 0 HA VAL A 52 1.978 2.540 8.233 1.00 0.00 H new ATOM 0 HB VAL A 52 2.630 0.523 6.114 1.00 0.00 H new ATOM 0 HG11 VAL A 52 4.997 1.192 6.335 1.00 0.00 H new ATOM 0 HG12 VAL A 52 3.999 2.491 5.640 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.505 2.572 7.345 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.018 -0.437 7.915 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.471 0.852 9.013 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.303 -0.331 8.378 1.00 0.00 H new ATOM 838 N CYS A 53 2.160 4.454 6.743 1.00 0.00 N ATOM 839 CA CYS A 53 2.164 5.652 5.921 1.00 0.00 C ATOM 840 C CYS A 53 3.617 6.069 5.687 1.00 0.00 C ATOM 841 O CYS A 53 4.455 5.939 6.577 1.00 0.00 O ATOM 842 CB CYS A 53 1.343 6.776 6.557 1.00 0.00 C ATOM 843 SG CYS A 53 -0.281 6.259 7.224 1.00 0.00 S ATOM 0 H CYS A 53 2.506 4.587 7.693 1.00 0.00 H new ATOM 0 HA CYS A 53 1.689 5.441 4.963 1.00 0.00 H new ATOM 0 HB2 CYS A 53 1.926 7.221 7.363 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.182 7.555 5.812 1.00 0.00 H new ATOM 848 N CYS A 54 3.871 6.561 4.483 1.00 0.00 N ATOM 849 CA CYS A 54 5.208 6.998 4.120 1.00 0.00 C ATOM 850 C CYS A 54 5.093 8.327 3.371 1.00 0.00 C ATOM 851 O CYS A 54 4.123 8.554 2.649 1.00 0.00 O ATOM 852 CB CYS A 54 5.944 5.940 3.295 1.00 0.00 C ATOM 853 SG CYS A 54 4.865 4.893 2.252 1.00 0.00 S ATOM 0 H CYS A 54 3.173 6.667 3.747 1.00 0.00 H new ATOM 0 HA CYS A 54 5.804 7.141 5.022 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.671 6.440 2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.505 5.297 3.973 1.00 0.00 H new ATOM 858 N ASN A 55 6.096 9.170 3.568 1.00 0.00 N ATOM 859 CA ASN A 55 6.119 10.470 2.920 1.00 0.00 C ATOM 860 C ASN A 55 7.128 10.445 1.771 1.00 0.00 C ATOM 861 O ASN A 55 7.930 11.366 1.624 1.00 0.00 O ATOM 862 CB ASN A 55 6.545 11.566 3.900 1.00 0.00 C ATOM 863 CG ASN A 55 7.914 11.256 4.508 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.105 10.270 5.200 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.853 12.150 4.211 1.00 0.00 N ATOM 0 H ASN A 55 6.899 8.978 4.167 1.00 0.00 H new ATOM 0 HA ASN A 55 5.114 10.683 2.555 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.581 12.526 3.385 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.803 11.658 4.693 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.801 12.032 4.569 1.00 0.00 H new ATOM 0 HD22 ASN A 55 8.625 12.954 3.626 1.00 0.00 H new ATOM 872 N THR A 56 7.056 9.380 0.986 1.00 0.00 N ATOM 873 CA THR A 56 7.954 9.222 -0.146 1.00 0.00 C ATOM 874 C THR A 56 7.164 8.875 -1.409 1.00 0.00 C ATOM 875 O THR A 56 6.077 8.305 -1.329 1.00 0.00 O ATOM 876 CB THR A 56 9.001 8.170 0.225 1.00 0.00 C ATOM 877 OG1 THR A 56 8.290 7.245 1.042 1.00 0.00 O ATOM 878 CG2 THR A 56 10.087 8.725 1.149 1.00 0.00 C ATOM 0 H THR A 56 6.390 8.618 1.111 1.00 0.00 H new ATOM 0 HA THR A 56 8.474 10.153 -0.372 1.00 0.00 H new ATOM 0 HB THR A 56 9.461 7.781 -0.683 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.894 6.528 1.326 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.804 7.938 1.381 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.600 9.549 0.653 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.631 9.084 2.072 1.00 0.00 H new ATOM 886 N ASP A 57 7.741 9.233 -2.546 1.00 0.00 N ATOM 887 CA ASP A 57 7.105 8.967 -3.825 1.00 0.00 C ATOM 888 C ASP A 57 7.187 7.469 -4.129 1.00 0.00 C ATOM 889 O ASP A 57 8.178 6.819 -3.800 1.00 0.00 O ATOM 890 CB ASP A 57 7.807 9.718 -4.958 1.00 0.00 C ATOM 891 CG ASP A 57 7.722 11.243 -4.872 1.00 0.00 C ATOM 892 OD1 ASP A 57 6.667 11.777 -5.277 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.714 11.841 -4.402 1.00 0.00 O ATOM 0 H ASP A 57 8.643 9.705 -2.608 1.00 0.00 H new ATOM 0 HA ASP A 57 6.069 9.299 -3.761 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.858 9.428 -4.970 1.00 0.00 H new ATOM 0 HB3 ASP A 57 7.377 9.398 -5.907 1.00 0.00 H new ATOM 898 N LYS A 58 6.133 6.965 -4.753 1.00 0.00 N ATOM 899 CA LYS A 58 6.074 5.557 -5.104 1.00 0.00 C ATOM 900 C LYS A 58 6.589 4.721 -3.931 1.00 0.00 C ATOM 901 O LYS A 58 7.451 3.862 -4.107 1.00 0.00 O ATOM 902 CB LYS A 58 6.819 5.300 -6.416 1.00 0.00 C ATOM 903 CG LYS A 58 6.165 6.056 -7.575 1.00 0.00 C ATOM 904 CD LYS A 58 6.868 5.745 -8.898 1.00 0.00 C ATOM 905 CE LYS A 58 6.350 6.649 -10.019 1.00 0.00 C ATOM 906 NZ LYS A 58 4.921 6.375 -10.287 1.00 0.00 N ATOM 0 H LYS A 58 5.313 7.507 -5.025 1.00 0.00 H new ATOM 0 HA LYS A 58 5.043 5.253 -5.284 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.859 5.611 -6.315 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.825 4.232 -6.632 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.112 5.782 -7.645 1.00 0.00 H new ATOM 0 HG3 LYS A 58 6.203 7.128 -7.382 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.943 5.881 -8.783 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.706 4.700 -9.164 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.480 7.695 -9.740 1.00 0.00 H new ATOM 0 HE3 LYS A 58 6.934 6.486 -10.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.616 6.909 -11.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.789 5.358 -10.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.352 6.665 -9.466 1.00 0.00 H new ATOM 920 N CYS A 59 6.037 5.001 -2.759 1.00 0.00 N ATOM 921 CA CYS A 59 6.430 4.286 -1.557 1.00 0.00 C ATOM 922 C CYS A 59 5.454 3.126 -1.348 1.00 0.00 C ATOM 923 O CYS A 59 5.871 2.001 -1.075 1.00 0.00 O ATOM 924 CB CYS A 59 6.485 5.211 -0.340 1.00 0.00 C ATOM 925 SG CYS A 59 4.857 5.612 0.394 1.00 0.00 S ATOM 0 H CYS A 59 5.321 5.713 -2.617 1.00 0.00 H new ATOM 0 HA CYS A 59 7.440 3.894 -1.678 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.108 4.746 0.424 1.00 0.00 H new ATOM 0 HB3 CYS A 59 6.976 6.140 -0.629 1.00 0.00 H new ATOM 930 N ASN A 60 4.174 3.439 -1.485 1.00 0.00 N ATOM 931 CA ASN A 60 3.136 2.437 -1.314 1.00 0.00 C ATOM 932 C ASN A 60 2.846 1.775 -2.663 1.00 0.00 C ATOM 933 O ASN A 60 3.425 2.152 -3.680 1.00 0.00 O ATOM 934 CB ASN A 60 1.838 3.069 -0.809 1.00 0.00 C ATOM 935 CG ASN A 60 1.160 3.886 -1.911 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.744 4.199 -2.935 1.00 0.00 O ATOM 937 ND2 ASN A 60 -0.101 4.212 -1.644 1.00 0.00 N ATOM 0 H ASN A 60 3.832 4.373 -1.713 1.00 0.00 H new ATOM 0 HA ASN A 60 3.489 1.707 -0.585 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.161 2.289 -0.461 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.051 3.711 0.046 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.640 4.757 -2.317 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.529 3.917 -0.766 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -0.172 -8.699 3.542 1.00 0.00 O HETATM 948 O HOH A 62 7.930 -9.971 4.800 1.00 0.00 O