USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 462 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 GLN : amide:sc= -1.61! C(o=-0.75!,f=-12!) USER MOD Set 1.2: A 76 LYS NZ :NH3+ 161:sc= 0.864 (180deg=-1) USER MOD Set 2.1: A 24 THR OG1 : rot -140:sc= 0.668 USER MOD Set 2.2: A 33 THR OG1 : rot -122:sc= 0.756 USER MOD Single : A 21 LYS NZ :NH3+ 168:sc= -1.91! (180deg=-2.75!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -4.67 K(o=-4.7,f=-14!) USER MOD Single : A 40 THR OG1 : rot 180:sc= -1.57! USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= -0.0299 USER MOD Single : A 53 GLN : amide:sc= 0.486 K(o=0.49,f=-12!) USER MOD Single : A 56 LYS NZ :NH3+ 166:sc= 0.912 (180deg=0.727) USER MOD Single : A 57 THR OG1 : rot 180:sc= 1.04 USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 60 GLN : amide:sc= -1.66 X(o=-1.7,f=-1.4) USER MOD Single : A 69 THR OG1 : rot 70:sc= 0.888 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 CYS SG : rot 97:sc= 0.114 USER MOD Single : A 84 ASN : amide:sc= -10.8! C(o=-11!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -10.290 0.557 -5.988 1.00 0.00 N ATOM 29 CA LEU A 20 -10.005 -0.731 -5.377 1.00 0.00 C ATOM 30 C LEU A 20 -9.958 -0.580 -3.859 1.00 0.00 C ATOM 31 O LEU A 20 -9.600 0.486 -3.349 1.00 0.00 O ATOM 32 CB LEU A 20 -8.668 -1.263 -5.904 1.00 0.00 C ATOM 33 CG LEU A 20 -8.285 -2.671 -5.448 1.00 0.00 C ATOM 34 CD1 LEU A 20 -9.285 -3.696 -5.964 1.00 0.00 C ATOM 35 CD2 LEU A 20 -6.881 -3.010 -5.919 1.00 0.00 C ATOM 0 HA LEU A 20 -10.792 -1.440 -5.633 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -8.698 -1.250 -6.994 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.879 -0.576 -5.598 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.304 -2.699 -4.359 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.993 -4.691 -5.628 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.278 -3.460 -5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.301 -3.672 -7.054 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.619 -4.015 -5.588 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.841 -2.964 -7.007 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.174 -2.294 -5.500 1.00 0.00 H new ATOM 47 N LYS A 21 -10.348 -1.624 -3.135 1.00 0.00 N ATOM 48 CA LYS A 21 -10.308 -1.570 -1.689 1.00 0.00 C ATOM 49 C LYS A 21 -8.980 -2.090 -1.152 1.00 0.00 C ATOM 50 O LYS A 21 -8.747 -3.297 -1.099 1.00 0.00 O ATOM 51 CB LYS A 21 -11.463 -2.375 -1.105 1.00 0.00 C ATOM 52 CG LYS A 21 -12.824 -1.868 -1.540 1.00 0.00 C ATOM 53 CD LYS A 21 -13.941 -2.622 -0.848 1.00 0.00 C ATOM 54 CE LYS A 21 -14.280 -3.941 -1.536 1.00 0.00 C ATOM 55 NZ LYS A 21 -13.149 -4.904 -1.536 1.00 0.00 N ATOM 0 H LYS A 21 -10.690 -2.503 -3.524 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.407 -0.528 -1.386 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.358 -3.418 -1.404 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.403 -2.348 -0.017 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.907 -0.805 -1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.926 -1.974 -2.620 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.654 -2.820 0.185 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.832 -1.994 -0.817 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.136 -4.395 -1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.580 -3.741 -2.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.491 -5.842 -1.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.417 -4.580 -2.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.745 -4.965 -0.579 1.00 0.00 H new ATOM 69 N CYS A 22 -8.117 -1.175 -0.752 1.00 0.00 N ATOM 70 CA CYS A 22 -6.834 -1.563 -0.192 1.00 0.00 C ATOM 71 C CYS A 22 -6.808 -1.219 1.293 1.00 0.00 C ATOM 72 O CYS A 22 -7.327 -0.177 1.693 1.00 0.00 O ATOM 73 CB CYS A 22 -5.687 -0.844 -0.919 1.00 0.00 C ATOM 74 SG CYS A 22 -5.753 -0.951 -2.741 1.00 0.00 S ATOM 0 H CYS A 22 -8.277 -0.169 -0.803 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.700 -2.637 -0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.694 0.207 -0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.740 -1.262 -0.578 1.00 0.00 H new ATOM 79 N PHE A 23 -6.245 -2.108 2.109 1.00 0.00 N ATOM 80 CA PHE A 23 -6.083 -1.816 3.533 1.00 0.00 C ATOM 81 C PHE A 23 -5.340 -0.502 3.737 1.00 0.00 C ATOM 82 O PHE A 23 -4.243 -0.316 3.222 1.00 0.00 O ATOM 83 CB PHE A 23 -5.301 -2.922 4.251 1.00 0.00 C ATOM 84 CG PHE A 23 -6.068 -4.188 4.503 1.00 0.00 C ATOM 85 CD1 PHE A 23 -7.324 -4.153 5.085 1.00 0.00 C ATOM 86 CD2 PHE A 23 -5.515 -5.417 4.186 1.00 0.00 C ATOM 87 CE1 PHE A 23 -8.013 -5.321 5.344 1.00 0.00 C ATOM 88 CE2 PHE A 23 -6.201 -6.589 4.439 1.00 0.00 C ATOM 89 CZ PHE A 23 -7.452 -6.540 5.020 1.00 0.00 C ATOM 0 H PHE A 23 -5.898 -3.022 1.816 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.087 -1.750 3.953 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.418 -3.163 3.659 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.948 -2.534 5.206 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.769 -3.202 5.339 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.535 -5.460 3.735 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.991 -5.281 5.800 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.760 -7.541 4.183 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.991 -7.454 5.221 1.00 0.00 H new ATOM 99 N THR A 24 -5.955 0.406 4.465 1.00 0.00 N ATOM 100 CA THR A 24 -5.290 1.620 4.891 1.00 0.00 C ATOM 101 C THR A 24 -4.854 1.448 6.344 1.00 0.00 C ATOM 102 O THR A 24 -5.269 0.488 6.999 1.00 0.00 O ATOM 103 CB THR A 24 -6.232 2.833 4.760 1.00 0.00 C ATOM 104 OG1 THR A 24 -7.002 2.713 3.557 1.00 0.00 O ATOM 105 CG2 THR A 24 -5.447 4.137 4.723 1.00 0.00 C ATOM 0 H THR A 24 -6.923 0.325 4.777 1.00 0.00 H new ATOM 0 HA THR A 24 -4.422 1.801 4.257 1.00 0.00 H new ATOM 0 HB THR A 24 -6.890 2.849 5.629 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.083 3.592 3.131 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.138 4.975 4.630 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.871 4.241 5.643 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.769 4.129 3.870 1.00 0.00 H new ATOM 113 N ARG A 25 -4.009 2.336 6.844 1.00 0.00 N ATOM 114 CA ARG A 25 -3.591 2.242 8.235 1.00 0.00 C ATOM 115 C ARG A 25 -3.877 3.518 9.009 1.00 0.00 C ATOM 116 O ARG A 25 -3.252 4.554 8.778 1.00 0.00 O ATOM 117 CB ARG A 25 -2.109 1.909 8.340 1.00 0.00 C ATOM 118 CG ARG A 25 -1.820 0.427 8.254 1.00 0.00 C ATOM 119 CD ARG A 25 -0.411 0.121 8.716 1.00 0.00 C ATOM 120 NE ARG A 25 -0.131 0.709 10.026 1.00 0.00 N ATOM 121 CZ ARG A 25 0.535 0.089 10.998 1.00 0.00 C ATOM 122 NH1 ARG A 25 1.043 -1.117 10.798 1.00 0.00 N ATOM 123 NH2 ARG A 25 0.709 0.686 12.166 1.00 0.00 N ATOM 0 H ARG A 25 -3.606 3.114 6.322 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.176 1.436 8.678 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.571 2.424 7.544 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.724 2.293 9.285 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.535 -0.123 8.867 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.952 0.086 7.227 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.270 -0.959 8.764 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.302 0.503 7.986 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.468 1.655 10.206 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.925 -1.577 9.895 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.552 -1.587 11.547 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.333 1.621 12.322 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.219 0.211 12.911 1.00 0.00 H new ATOM 182 N ARG A 30 -6.222 -1.603 10.961 1.00 0.00 N ATOM 183 CA ARG A 30 -6.256 -1.775 9.526 1.00 0.00 C ATOM 184 C ARG A 30 -7.625 -1.412 9.008 1.00 0.00 C ATOM 185 O ARG A 30 -8.646 -1.875 9.517 1.00 0.00 O ATOM 186 CB ARG A 30 -5.895 -3.200 9.123 1.00 0.00 C ATOM 187 CG ARG A 30 -4.639 -3.722 9.794 1.00 0.00 C ATOM 188 CD ARG A 30 -3.475 -2.742 9.709 1.00 0.00 C ATOM 189 NE ARG A 30 -2.575 -2.859 10.861 1.00 0.00 N ATOM 190 CZ ARG A 30 -1.344 -3.370 10.818 1.00 0.00 C ATOM 191 NH1 ARG A 30 -0.840 -3.793 9.666 1.00 0.00 N ATOM 192 NH2 ARG A 30 -0.605 -3.425 11.923 1.00 0.00 N ATOM 0 HA ARG A 30 -5.511 -1.113 9.083 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.728 -3.860 9.367 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.763 -3.240 8.042 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.853 -3.935 10.841 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.349 -4.665 9.330 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.915 -2.922 8.791 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.861 -1.724 9.652 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.916 -2.525 11.762 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.394 -3.727 8.812 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.102 -4.184 9.634 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.980 -3.076 12.805 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.336 -3.816 11.888 1.00 0.00 H new ATOM 206 N THR A 31 -7.633 -0.597 7.988 1.00 0.00 N ATOM 207 CA THR A 31 -8.859 0.012 7.516 1.00 0.00 C ATOM 208 C THR A 31 -9.225 -0.477 6.115 1.00 0.00 C ATOM 209 O THR A 31 -8.495 -0.236 5.153 1.00 0.00 O ATOM 210 CB THR A 31 -8.720 1.546 7.501 1.00 0.00 C ATOM 211 OG1 THR A 31 -7.888 1.978 8.591 1.00 0.00 O ATOM 212 CG2 THR A 31 -10.080 2.214 7.610 1.00 0.00 C ATOM 0 H THR A 31 -6.800 -0.334 7.461 1.00 0.00 H new ATOM 0 HA THR A 31 -9.655 -0.279 8.201 1.00 0.00 H new ATOM 0 HB THR A 31 -8.262 1.834 6.555 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.804 2.954 8.572 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.956 3.297 7.597 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.703 1.910 6.769 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.559 1.915 8.542 1.00 0.00 H new ATOM 220 N VAL A 32 -10.342 -1.186 6.006 1.00 0.00 N ATOM 221 CA VAL A 32 -10.846 -1.588 4.699 1.00 0.00 C ATOM 222 C VAL A 32 -11.578 -0.421 4.059 1.00 0.00 C ATOM 223 O VAL A 32 -12.680 -0.068 4.475 1.00 0.00 O ATOM 224 CB VAL A 32 -11.813 -2.791 4.789 1.00 0.00 C ATOM 225 CG1 VAL A 32 -12.269 -3.226 3.400 1.00 0.00 C ATOM 226 CG2 VAL A 32 -11.167 -3.951 5.525 1.00 0.00 C ATOM 0 H VAL A 32 -10.910 -1.491 6.796 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.988 -1.888 4.098 1.00 0.00 H new ATOM 0 HB VAL A 32 -12.690 -2.475 5.354 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -12.948 -4.074 3.489 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -12.783 -2.399 2.910 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -11.402 -3.517 2.807 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.867 -4.785 5.575 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -10.268 -4.263 4.994 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.902 -3.639 6.535 1.00 0.00 H new ATOM 236 N THR A 33 -10.963 0.190 3.065 1.00 0.00 N ATOM 237 CA THR A 33 -11.579 1.327 2.417 1.00 0.00 C ATOM 238 C THR A 33 -11.614 1.151 0.911 1.00 0.00 C ATOM 239 O THR A 33 -10.695 0.588 0.315 1.00 0.00 O ATOM 240 CB THR A 33 -10.823 2.633 2.728 1.00 0.00 C ATOM 241 OG1 THR A 33 -9.444 2.490 2.363 1.00 0.00 O ATOM 242 CG2 THR A 33 -10.931 3.001 4.200 1.00 0.00 C ATOM 0 H THR A 33 -10.051 -0.078 2.694 1.00 0.00 H new ATOM 0 HA THR A 33 -12.595 1.389 2.807 1.00 0.00 H new ATOM 0 HB THR A 33 -11.278 3.435 2.147 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.879 2.658 3.146 1.00 0.00 H new ATOM 0 HG21 THR A 33 -10.387 3.927 4.384 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.979 3.138 4.465 1.00 0.00 H new ATOM 0 HG23 THR A 33 -10.504 2.202 4.807 1.00 0.00 H new ATOM 250 N THR A 34 -12.694 1.607 0.308 1.00 0.00 N ATOM 251 CA THR A 34 -12.705 1.784 -1.123 1.00 0.00 C ATOM 252 C THR A 34 -12.118 3.158 -1.413 1.00 0.00 C ATOM 253 O THR A 34 -12.606 4.166 -0.900 1.00 0.00 O ATOM 254 CB THR A 34 -14.136 1.656 -1.701 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.139 1.953 -3.102 1.00 0.00 O ATOM 256 CG2 THR A 34 -15.110 2.574 -0.972 1.00 0.00 C ATOM 0 H THR A 34 -13.562 1.857 0.782 1.00 0.00 H new ATOM 0 HA THR A 34 -12.112 1.005 -1.602 1.00 0.00 H new ATOM 0 HB THR A 34 -14.462 0.626 -1.555 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.050 1.866 -3.453 1.00 0.00 H new ATOM 0 HG21 THR A 34 -16.106 2.462 -1.400 1.00 0.00 H new ATOM 0 HG22 THR A 34 -15.138 2.309 0.085 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.784 3.609 -1.079 1.00 0.00 H new ATOM 264 N CYS A 35 -11.053 3.207 -2.189 1.00 0.00 N ATOM 265 CA CYS A 35 -10.354 4.466 -2.364 1.00 0.00 C ATOM 266 C CYS A 35 -10.964 5.261 -3.512 1.00 0.00 C ATOM 267 O CYS A 35 -12.086 4.988 -3.942 1.00 0.00 O ATOM 268 CB CYS A 35 -8.861 4.236 -2.607 1.00 0.00 C ATOM 269 SG CYS A 35 -7.830 5.651 -2.099 1.00 0.00 S ATOM 0 H CYS A 35 -10.660 2.414 -2.696 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.463 5.042 -1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.543 3.347 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.697 4.036 -3.666 1.00 0.00 H new ATOM 274 N ALA A 36 -10.231 6.248 -3.996 1.00 0.00 N ATOM 275 CA ALA A 36 -10.749 7.110 -5.044 1.00 0.00 C ATOM 276 C ALA A 36 -10.450 6.536 -6.421 1.00 0.00 C ATOM 277 O ALA A 36 -9.659 5.600 -6.550 1.00 0.00 O ATOM 278 CB ALA A 36 -10.164 8.508 -4.913 1.00 0.00 C ATOM 0 H ALA A 36 -9.286 6.471 -3.685 1.00 0.00 H new ATOM 0 HA ALA A 36 -11.832 7.170 -4.932 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -10.560 9.144 -5.705 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.433 8.926 -3.943 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -9.078 8.458 -4.998 1.00 0.00 H new ATOM 284 N GLU A 37 -11.077 7.116 -7.444 1.00 0.00 N ATOM 285 CA GLU A 37 -10.861 6.703 -8.828 1.00 0.00 C ATOM 286 C GLU A 37 -9.400 6.875 -9.229 1.00 0.00 C ATOM 287 O GLU A 37 -8.936 6.292 -10.209 1.00 0.00 O ATOM 288 CB GLU A 37 -11.756 7.532 -9.750 1.00 0.00 C ATOM 289 CG GLU A 37 -13.240 7.255 -9.572 1.00 0.00 C ATOM 290 CD GLU A 37 -13.636 5.888 -10.086 1.00 0.00 C ATOM 291 OE1 GLU A 37 -13.545 4.904 -9.324 1.00 0.00 O ATOM 292 OE2 GLU A 37 -14.020 5.779 -11.267 1.00 0.00 O ATOM 0 H GLU A 37 -11.744 7.880 -7.337 1.00 0.00 H new ATOM 0 HA GLU A 37 -11.114 5.647 -8.920 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -11.569 8.590 -9.568 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -11.480 7.333 -10.785 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -13.497 7.332 -8.516 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -13.815 8.018 -10.096 1.00 0.00 H new ATOM 299 N GLU A 38 -8.691 7.689 -8.460 1.00 0.00 N ATOM 300 CA GLU A 38 -7.270 7.910 -8.661 1.00 0.00 C ATOM 301 C GLU A 38 -6.491 6.613 -8.438 1.00 0.00 C ATOM 302 O GLU A 38 -5.576 6.280 -9.194 1.00 0.00 O ATOM 303 CB GLU A 38 -6.781 8.981 -7.678 1.00 0.00 C ATOM 304 CG GLU A 38 -5.316 9.345 -7.837 1.00 0.00 C ATOM 305 CD GLU A 38 -4.728 9.993 -6.597 1.00 0.00 C ATOM 306 OE1 GLU A 38 -5.125 11.129 -6.274 1.00 0.00 O ATOM 307 OE2 GLU A 38 -3.852 9.362 -5.954 1.00 0.00 O ATOM 0 H GLU A 38 -9.087 8.214 -7.680 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.104 8.244 -9.685 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.384 9.880 -7.807 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.948 8.628 -6.660 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.748 8.446 -8.075 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.206 10.024 -8.682 1.00 0.00 H new ATOM 314 N GLN A 39 -6.885 5.867 -7.415 1.00 0.00 N ATOM 315 CA GLN A 39 -6.091 4.736 -6.970 1.00 0.00 C ATOM 316 C GLN A 39 -6.578 3.416 -7.541 1.00 0.00 C ATOM 317 O GLN A 39 -7.720 3.003 -7.332 1.00 0.00 O ATOM 318 CB GLN A 39 -6.051 4.672 -5.446 1.00 0.00 C ATOM 319 CG GLN A 39 -5.298 5.837 -4.829 1.00 0.00 C ATOM 320 CD GLN A 39 -6.184 6.990 -4.419 1.00 0.00 C ATOM 321 OE1 GLN A 39 -7.227 7.247 -5.018 1.00 0.00 O ATOM 322 NE2 GLN A 39 -5.788 7.661 -3.357 1.00 0.00 N ATOM 0 H GLN A 39 -7.741 6.024 -6.884 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.082 4.895 -7.349 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.070 4.659 -5.060 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.582 3.738 -5.138 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.752 5.482 -3.955 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.557 6.197 -5.543 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.915 7.412 -2.893 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -6.355 8.430 -2.999 1.00 0.00 H new ATOM 331 N THR A 40 -5.679 2.762 -8.257 1.00 0.00 N ATOM 332 CA THR A 40 -5.953 1.464 -8.842 1.00 0.00 C ATOM 333 C THR A 40 -4.903 0.443 -8.401 1.00 0.00 C ATOM 334 O THR A 40 -4.794 -0.651 -8.959 1.00 0.00 O ATOM 335 CB THR A 40 -5.969 1.572 -10.375 1.00 0.00 C ATOM 336 OG1 THR A 40 -4.997 2.545 -10.799 1.00 0.00 O ATOM 337 CG2 THR A 40 -7.347 1.971 -10.878 1.00 0.00 C ATOM 0 H THR A 40 -4.742 3.116 -8.448 1.00 0.00 H new ATOM 0 HA THR A 40 -6.930 1.127 -8.497 1.00 0.00 H new ATOM 0 HB THR A 40 -5.721 0.596 -10.793 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.006 2.612 -11.777 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.331 2.040 -11.966 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.077 1.221 -10.573 1.00 0.00 H new ATOM 0 HG23 THR A 40 -7.622 2.938 -10.457 1.00 0.00 H new ATOM 345 N ARG A 41 -4.117 0.819 -7.401 1.00 0.00 N ATOM 346 CA ARG A 41 -3.112 -0.064 -6.842 1.00 0.00 C ATOM 347 C ARG A 41 -3.116 0.059 -5.314 1.00 0.00 C ATOM 348 O ARG A 41 -3.794 0.923 -4.754 1.00 0.00 O ATOM 349 CB ARG A 41 -1.724 0.287 -7.404 1.00 0.00 C ATOM 350 CG ARG A 41 -0.701 -0.808 -7.252 1.00 0.00 C ATOM 351 CD ARG A 41 -1.180 -2.118 -7.861 1.00 0.00 C ATOM 352 NE ARG A 41 -1.484 -2.008 -9.286 1.00 0.00 N ATOM 353 CZ ARG A 41 -0.778 -2.610 -10.243 1.00 0.00 C ATOM 354 NH1 ARG A 41 0.341 -3.263 -9.937 1.00 0.00 N ATOM 355 NH2 ARG A 41 -1.182 -2.546 -11.506 1.00 0.00 N ATOM 0 H ARG A 41 -4.160 1.738 -6.960 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.344 -1.093 -7.118 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.824 0.531 -8.462 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.358 1.183 -6.903 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.230 -0.504 -7.730 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.483 -0.957 -6.195 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.415 -2.881 -7.716 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -2.070 -2.455 -7.330 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.282 -1.438 -9.564 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.659 -3.303 -8.969 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.880 -3.723 -10.671 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -2.033 -2.036 -11.744 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -0.642 -3.007 -12.238 1.00 0.00 H new ATOM 369 N CYS A 42 -2.344 -0.787 -4.658 1.00 0.00 N ATOM 370 CA CYS A 42 -2.264 -0.751 -3.203 1.00 0.00 C ATOM 371 C CYS A 42 -0.802 -0.637 -2.796 1.00 0.00 C ATOM 372 O CYS A 42 0.072 -1.134 -3.503 1.00 0.00 O ATOM 373 CB CYS A 42 -2.877 -2.010 -2.573 1.00 0.00 C ATOM 374 SG CYS A 42 -4.514 -2.491 -3.227 1.00 0.00 S ATOM 0 H CYS A 42 -1.767 -1.502 -5.101 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.830 0.109 -2.845 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.187 -2.842 -2.718 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.965 -1.853 -1.498 1.00 0.00 H new ATOM 379 N LEU A 43 -0.542 0.009 -1.671 1.00 0.00 N ATOM 380 CA LEU A 43 0.823 0.252 -1.221 1.00 0.00 C ATOM 381 C LEU A 43 1.132 -0.592 0.012 1.00 0.00 C ATOM 382 O LEU A 43 0.442 -0.495 1.025 1.00 0.00 O ATOM 383 CB LEU A 43 0.993 1.738 -0.878 1.00 0.00 C ATOM 384 CG LEU A 43 2.387 2.346 -1.098 1.00 0.00 C ATOM 385 CD1 LEU A 43 2.517 3.667 -0.360 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.497 1.399 -0.684 1.00 0.00 C ATOM 0 H LEU A 43 -1.261 0.377 -1.048 1.00 0.00 H new ATOM 0 HA LEU A 43 1.512 -0.023 -2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.277 2.307 -1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.723 1.878 0.169 1.00 0.00 H new ATOM 0 HG LEU A 43 2.493 2.524 -2.168 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.511 4.081 -0.528 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.766 4.365 -0.729 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.368 3.504 0.707 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.463 1.873 -0.858 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.395 1.160 0.375 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.431 0.483 -1.271 1.00 0.00 H new ATOM 398 N PHE A 44 2.161 -1.422 -0.086 1.00 0.00 N ATOM 399 CA PHE A 44 2.637 -2.178 1.063 1.00 0.00 C ATOM 400 C PHE A 44 4.155 -2.084 1.172 1.00 0.00 C ATOM 401 O PHE A 44 4.875 -2.719 0.409 1.00 0.00 O ATOM 402 CB PHE A 44 2.211 -3.645 0.964 1.00 0.00 C ATOM 403 CG PHE A 44 2.853 -4.523 2.002 1.00 0.00 C ATOM 404 CD1 PHE A 44 2.568 -4.372 3.351 1.00 0.00 C ATOM 405 CD2 PHE A 44 3.768 -5.486 1.620 1.00 0.00 C ATOM 406 CE1 PHE A 44 3.186 -5.173 4.296 1.00 0.00 C ATOM 407 CE2 PHE A 44 4.385 -6.283 2.556 1.00 0.00 C ATOM 408 CZ PHE A 44 4.097 -6.130 3.894 1.00 0.00 C ATOM 0 H PHE A 44 2.681 -1.589 -0.948 1.00 0.00 H new ATOM 0 HA PHE A 44 2.190 -1.746 1.959 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.127 -3.709 1.064 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.462 -4.023 -0.027 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.857 -3.623 3.667 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.001 -5.614 0.573 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.956 -5.050 5.344 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.097 -7.031 2.241 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.582 -6.757 4.627 1.00 0.00 H new ATOM 418 N VAL A 45 4.642 -1.282 2.104 1.00 0.00 N ATOM 419 CA VAL A 45 6.079 -1.195 2.335 1.00 0.00 C ATOM 420 C VAL A 45 6.453 -2.014 3.566 1.00 0.00 C ATOM 421 O VAL A 45 5.766 -1.937 4.590 1.00 0.00 O ATOM 422 CB VAL A 45 6.541 0.270 2.528 1.00 0.00 C ATOM 423 CG1 VAL A 45 8.047 0.353 2.731 1.00 0.00 C ATOM 424 CG2 VAL A 45 6.120 1.130 1.347 1.00 0.00 C ATOM 0 H VAL A 45 4.074 -0.688 2.708 1.00 0.00 H new ATOM 0 HA VAL A 45 6.582 -1.593 1.454 1.00 0.00 H new ATOM 0 HB VAL A 45 6.056 0.652 3.427 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.339 1.395 2.864 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.327 -0.218 3.616 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.555 -0.058 1.859 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.456 2.155 1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.568 0.738 0.434 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.034 1.114 1.254 1.00 0.00 H new ATOM 434 N GLN A 46 7.518 -2.811 3.468 1.00 0.00 N ATOM 435 CA GLN A 46 7.956 -3.579 4.626 1.00 0.00 C ATOM 436 C GLN A 46 8.688 -2.669 5.594 1.00 0.00 C ATOM 437 O GLN A 46 9.505 -1.844 5.190 1.00 0.00 O ATOM 438 CB GLN A 46 8.916 -4.720 4.284 1.00 0.00 C ATOM 439 CG GLN A 46 8.864 -5.255 2.874 1.00 0.00 C ATOM 440 CD GLN A 46 7.633 -6.068 2.569 1.00 0.00 C ATOM 441 OE1 GLN A 46 7.130 -6.048 1.447 1.00 0.00 O ATOM 442 NE2 GLN A 46 7.171 -6.829 3.547 1.00 0.00 N ATOM 0 H GLN A 46 8.077 -2.938 2.624 1.00 0.00 H new ATOM 0 HA GLN A 46 7.048 -4.006 5.052 1.00 0.00 H new ATOM 0 HB2 GLN A 46 9.932 -4.379 4.480 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.719 -5.546 4.968 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.915 -4.418 2.177 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.746 -5.871 2.698 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.621 -6.812 4.462 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.365 -7.433 3.386 1.00 0.00 H new ATOM 451 N LEU A 47 8.409 -2.848 6.865 1.00 0.00 N ATOM 452 CA LEU A 47 9.100 -2.100 7.905 1.00 0.00 C ATOM 453 C LEU A 47 9.427 -3.020 9.068 1.00 0.00 C ATOM 454 O LEU A 47 8.732 -4.011 9.291 1.00 0.00 O ATOM 455 CB LEU A 47 8.254 -0.928 8.430 1.00 0.00 C ATOM 456 CG LEU A 47 8.247 0.359 7.592 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.658 0.762 7.201 1.00 0.00 C ATOM 458 CD2 LEU A 47 7.363 0.219 6.367 1.00 0.00 C ATOM 0 H LEU A 47 7.709 -3.504 7.210 1.00 0.00 H new ATOM 0 HA LEU A 47 10.011 -1.697 7.463 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.225 -1.272 8.531 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.606 -0.678 9.431 1.00 0.00 H new ATOM 0 HG LEU A 47 7.828 1.152 8.211 1.00 0.00 H new ATOM 0 HD11 LEU A 47 9.624 1.676 6.608 1.00 0.00 H new ATOM 0 HD12 LEU A 47 10.250 0.934 8.100 1.00 0.00 H new ATOM 0 HD13 LEU A 47 10.114 -0.035 6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.381 1.148 5.797 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.731 -0.596 5.744 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.341 0.005 6.679 1.00 0.00 H new ATOM 470 N PRO A 48 10.493 -2.717 9.821 1.00 0.00 N ATOM 471 CA PRO A 48 10.803 -3.423 11.055 1.00 0.00 C ATOM 472 C PRO A 48 10.067 -2.813 12.247 1.00 0.00 C ATOM 473 O PRO A 48 10.326 -3.156 13.397 1.00 0.00 O ATOM 474 CB PRO A 48 12.313 -3.233 11.188 1.00 0.00 C ATOM 475 CG PRO A 48 12.607 -1.933 10.512 1.00 0.00 C ATOM 476 CD PRO A 48 11.501 -1.684 9.512 1.00 0.00 C ATOM 0 HA PRO A 48 10.498 -4.469 11.035 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.616 -3.210 12.235 1.00 0.00 H new ATOM 0 HB3 PRO A 48 12.856 -4.053 10.717 1.00 0.00 H new ATOM 0 HG2 PRO A 48 12.655 -1.124 11.241 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.575 -1.970 10.012 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.088 -0.681 9.617 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.863 -1.774 8.488 1.00 0.00 H new ATOM 484 N TYR A 49 9.145 -1.903 11.948 1.00 0.00 N ATOM 485 CA TYR A 49 8.374 -1.237 12.991 1.00 0.00 C ATOM 486 C TYR A 49 6.883 -1.415 12.726 1.00 0.00 C ATOM 487 O TYR A 49 6.175 -2.070 13.487 1.00 0.00 O ATOM 488 CB TYR A 49 8.703 0.262 13.037 1.00 0.00 C ATOM 489 CG TYR A 49 10.180 0.580 12.964 1.00 0.00 C ATOM 490 CD1 TYR A 49 11.028 0.309 14.030 1.00 0.00 C ATOM 491 CD2 TYR A 49 10.725 1.154 11.822 1.00 0.00 C ATOM 492 CE1 TYR A 49 12.378 0.601 13.960 1.00 0.00 C ATOM 493 CE2 TYR A 49 12.072 1.446 11.743 1.00 0.00 C ATOM 494 CZ TYR A 49 12.894 1.168 12.814 1.00 0.00 C ATOM 495 OH TYR A 49 14.237 1.457 12.738 1.00 0.00 O ATOM 0 H TYR A 49 8.915 -1.612 10.998 1.00 0.00 H new ATOM 0 HA TYR A 49 8.636 -1.686 13.949 1.00 0.00 H new ATOM 0 HB2 TYR A 49 8.196 0.758 12.210 1.00 0.00 H new ATOM 0 HB3 TYR A 49 8.298 0.682 13.958 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.627 -0.137 14.928 1.00 0.00 H new ATOM 0 HD2 TYR A 49 10.084 1.376 10.982 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.024 0.386 14.798 1.00 0.00 H new ATOM 0 HE2 TYR A 49 12.480 1.890 10.847 1.00 0.00 H new ATOM 0 HH TYR A 49 14.438 1.851 11.864 1.00 0.00 H new ATOM 505 N SER A 50 6.423 -0.830 11.629 1.00 0.00 N ATOM 506 CA SER A 50 5.022 -0.899 11.245 1.00 0.00 C ATOM 507 C SER A 50 4.922 -0.789 9.733 1.00 0.00 C ATOM 508 O SER A 50 5.532 0.096 9.137 1.00 0.00 O ATOM 509 CB SER A 50 4.226 0.230 11.907 1.00 0.00 C ATOM 510 OG SER A 50 4.368 0.200 13.317 1.00 0.00 O ATOM 0 H SER A 50 7.007 -0.298 10.984 1.00 0.00 H new ATOM 0 HA SER A 50 4.603 -1.849 11.577 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.568 1.192 11.525 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.172 0.139 11.643 1.00 0.00 H new ATOM 0 HG SER A 50 3.851 0.932 13.713 1.00 0.00 H new ATOM 516 N GLU A 51 4.156 -1.672 9.121 1.00 0.00 N ATOM 517 CA GLU A 51 4.112 -1.758 7.669 1.00 0.00 C ATOM 518 C GLU A 51 3.284 -0.618 7.091 1.00 0.00 C ATOM 519 O GLU A 51 2.358 -0.126 7.731 1.00 0.00 O ATOM 520 CB GLU A 51 3.513 -3.096 7.213 1.00 0.00 C ATOM 521 CG GLU A 51 3.580 -4.211 8.251 1.00 0.00 C ATOM 522 CD GLU A 51 2.417 -4.173 9.226 1.00 0.00 C ATOM 523 OE1 GLU A 51 2.471 -3.392 10.198 1.00 0.00 O ATOM 524 OE2 GLU A 51 1.437 -4.916 9.017 1.00 0.00 O ATOM 0 H GLU A 51 3.555 -2.340 9.604 1.00 0.00 H new ATOM 0 HA GLU A 51 5.137 -1.686 7.305 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.470 -2.937 6.938 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.034 -3.424 6.313 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.591 -5.175 7.743 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.516 -4.131 8.804 1.00 0.00 H new ATOM 531 N ILE A 52 3.633 -0.197 5.888 1.00 0.00 N ATOM 532 CA ILE A 52 2.891 0.860 5.217 1.00 0.00 C ATOM 533 C ILE A 52 1.780 0.268 4.365 1.00 0.00 C ATOM 534 O ILE A 52 2.034 -0.596 3.527 1.00 0.00 O ATOM 535 CB ILE A 52 3.813 1.728 4.332 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.852 2.433 5.203 1.00 0.00 C ATOM 537 CG2 ILE A 52 3.000 2.743 3.536 1.00 0.00 C ATOM 538 CD1 ILE A 52 5.812 3.314 4.430 1.00 0.00 C ATOM 0 H ILE A 52 4.421 -0.567 5.357 1.00 0.00 H new ATOM 0 HA ILE A 52 2.459 1.496 5.989 1.00 0.00 H new ATOM 0 HB ILE A 52 4.328 1.081 3.622 1.00 0.00 H new ATOM 0 HG12 ILE A 52 4.335 3.041 5.946 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.424 1.682 5.748 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.670 3.343 2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.290 2.219 2.896 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.458 3.394 4.222 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.517 3.778 5.120 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.358 2.709 3.706 1.00 0.00 H new ATOM 0 HD13 ILE A 52 5.253 4.090 3.907 1.00 0.00 H new ATOM 550 N GLN A 53 0.554 0.719 4.602 1.00 0.00 N ATOM 551 CA GLN A 53 -0.584 0.257 3.820 1.00 0.00 C ATOM 552 C GLN A 53 -1.465 1.444 3.440 1.00 0.00 C ATOM 553 O GLN A 53 -1.848 2.233 4.308 1.00 0.00 O ATOM 554 CB GLN A 53 -1.409 -0.755 4.625 1.00 0.00 C ATOM 555 CG GLN A 53 -0.629 -1.977 5.084 1.00 0.00 C ATOM 556 CD GLN A 53 -1.427 -2.851 6.033 1.00 0.00 C ATOM 557 OE1 GLN A 53 -1.402 -2.657 7.244 1.00 0.00 O ATOM 558 NE2 GLN A 53 -2.138 -3.825 5.495 1.00 0.00 N ATOM 0 H GLN A 53 0.324 1.400 5.325 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.213 -0.227 2.916 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.823 -0.254 5.500 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.252 -1.084 4.017 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.335 -2.564 4.214 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.289 -1.655 5.576 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.137 -3.959 4.484 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.689 -4.444 6.091 1.00 0.00 H new ATOM 567 N GLU A 54 -1.803 1.546 2.154 1.00 0.00 N ATOM 568 CA GLU A 54 -2.637 2.639 1.645 1.00 0.00 C ATOM 569 C GLU A 54 -2.938 2.451 0.159 1.00 0.00 C ATOM 570 O GLU A 54 -2.287 1.660 -0.517 1.00 0.00 O ATOM 571 CB GLU A 54 -1.966 4.005 1.884 1.00 0.00 C ATOM 572 CG GLU A 54 -0.488 4.065 1.519 1.00 0.00 C ATOM 573 CD GLU A 54 0.144 5.386 1.926 1.00 0.00 C ATOM 574 OE1 GLU A 54 -0.450 6.452 1.633 1.00 0.00 O ATOM 575 OE2 GLU A 54 1.231 5.364 2.529 1.00 0.00 O ATOM 0 H GLU A 54 -1.510 0.880 1.440 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.579 2.618 2.194 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.499 4.761 1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.077 4.269 2.936 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.040 3.245 2.006 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.374 3.924 0.444 1.00 0.00 H new ATOM 582 N CYS A 55 -3.937 3.168 -0.340 1.00 0.00 N ATOM 583 CA CYS A 55 -4.282 3.111 -1.760 1.00 0.00 C ATOM 584 C CYS A 55 -3.436 4.091 -2.555 1.00 0.00 C ATOM 585 O CYS A 55 -3.244 5.237 -2.142 1.00 0.00 O ATOM 586 CB CYS A 55 -5.763 3.442 -1.969 1.00 0.00 C ATOM 587 SG CYS A 55 -6.362 4.834 -0.962 1.00 0.00 S ATOM 0 H CYS A 55 -4.522 3.794 0.213 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.086 2.098 -2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.928 3.672 -3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -6.358 2.558 -1.738 1.00 0.00 H new ATOM 592 N LYS A 56 -2.933 3.639 -3.692 1.00 0.00 N ATOM 593 CA LYS A 56 -2.166 4.501 -4.579 1.00 0.00 C ATOM 594 C LYS A 56 -2.560 4.226 -6.016 1.00 0.00 C ATOM 595 O LYS A 56 -3.110 3.170 -6.318 1.00 0.00 O ATOM 596 CB LYS A 56 -0.663 4.252 -4.418 1.00 0.00 C ATOM 597 CG LYS A 56 -0.135 4.543 -3.030 1.00 0.00 C ATOM 598 CD LYS A 56 -0.275 6.011 -2.677 1.00 0.00 C ATOM 599 CE LYS A 56 -0.127 6.212 -1.187 1.00 0.00 C ATOM 600 NZ LYS A 56 -0.289 7.629 -0.777 1.00 0.00 N ATOM 0 H LYS A 56 -3.041 2.680 -4.023 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.381 5.538 -4.320 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.449 3.212 -4.666 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.124 4.869 -5.137 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.675 3.939 -2.301 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.914 4.252 -2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 56 0.481 6.592 -3.205 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.247 6.379 -3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.866 5.602 -0.668 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.855 5.858 -0.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.415 7.680 0.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.558 8.168 -1.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.123 8.033 -1.248 1.00 0.00 H new ATOM 614 N THR A 57 -2.308 5.170 -6.900 1.00 0.00 N ATOM 615 CA THR A 57 -2.497 4.890 -8.311 1.00 0.00 C ATOM 616 C THR A 57 -1.418 3.904 -8.733 1.00 0.00 C ATOM 617 O THR A 57 -0.372 3.832 -8.085 1.00 0.00 O ATOM 618 CB THR A 57 -2.424 6.165 -9.186 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.111 6.339 -9.738 1.00 0.00 O ATOM 620 CG2 THR A 57 -2.771 7.397 -8.372 1.00 0.00 C ATOM 0 H THR A 57 -1.982 6.111 -6.678 1.00 0.00 H new ATOM 0 HA THR A 57 -3.494 4.475 -8.457 1.00 0.00 H new ATOM 0 HB THR A 57 -3.145 6.041 -9.994 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.092 7.150 -10.288 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.713 8.281 -9.007 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.782 7.299 -7.977 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.067 7.497 -7.546 1.00 0.00 H new ATOM 628 N VAL A 58 -1.664 3.133 -9.783 1.00 0.00 N ATOM 629 CA VAL A 58 -0.660 2.182 -10.248 1.00 0.00 C ATOM 630 C VAL A 58 0.675 2.899 -10.469 1.00 0.00 C ATOM 631 O VAL A 58 1.723 2.438 -10.011 1.00 0.00 O ATOM 632 CB VAL A 58 -1.091 1.493 -11.561 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.007 0.550 -12.061 1.00 0.00 C ATOM 634 CG2 VAL A 58 -2.400 0.746 -11.368 1.00 0.00 C ATOM 0 H VAL A 58 -2.531 3.144 -10.321 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.551 1.416 -9.480 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.242 2.266 -12.315 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -0.335 0.077 -12.987 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.908 1.113 -12.245 1.00 0.00 H new ATOM 0 HG13 VAL A 58 0.183 -0.216 -11.310 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -2.687 0.267 -12.304 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -2.275 -0.013 -10.596 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.178 1.447 -11.066 1.00 0.00 H new ATOM 644 N GLN A 59 0.616 4.056 -11.134 1.00 0.00 N ATOM 645 CA GLN A 59 1.822 4.836 -11.382 1.00 0.00 C ATOM 646 C GLN A 59 2.396 5.380 -10.089 1.00 0.00 C ATOM 647 O GLN A 59 3.542 5.125 -9.777 1.00 0.00 O ATOM 648 CB GLN A 59 1.555 6.017 -12.311 1.00 0.00 C ATOM 649 CG GLN A 59 2.754 6.952 -12.408 1.00 0.00 C ATOM 650 CD GLN A 59 2.435 8.262 -13.099 1.00 0.00 C ATOM 651 OE1 GLN A 59 1.527 8.340 -13.926 1.00 0.00 O ATOM 652 NE2 GLN A 59 3.198 9.296 -12.778 1.00 0.00 N ATOM 0 H GLN A 59 -0.242 4.465 -11.504 1.00 0.00 H new ATOM 0 HA GLN A 59 2.532 4.156 -11.854 1.00 0.00 H new ATOM 0 HB2 GLN A 59 1.303 5.646 -13.305 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.690 6.573 -11.950 1.00 0.00 H new ATOM 0 HG2 GLN A 59 3.127 7.159 -11.405 1.00 0.00 H new ATOM 0 HG3 GLN A 59 3.556 6.449 -12.949 1.00 0.00 H new ATOM 0 HE21 GLN A 59 3.940 9.187 -12.087 1.00 0.00 H new ATOM 0 HE22 GLN A 59 3.043 10.201 -13.222 1.00 0.00 H new ATOM 661 N GLN A 60 1.579 6.111 -9.336 1.00 0.00 N ATOM 662 CA GLN A 60 2.042 6.770 -8.116 1.00 0.00 C ATOM 663 C GLN A 60 2.683 5.767 -7.179 1.00 0.00 C ATOM 664 O GLN A 60 3.701 6.048 -6.584 1.00 0.00 O ATOM 665 CB GLN A 60 0.868 7.470 -7.417 1.00 0.00 C ATOM 666 CG GLN A 60 1.241 8.186 -6.124 1.00 0.00 C ATOM 667 CD GLN A 60 0.028 8.694 -5.358 1.00 0.00 C ATOM 668 OE1 GLN A 60 0.045 8.769 -4.128 1.00 0.00 O ATOM 669 NE2 GLN A 60 -1.027 9.049 -6.077 1.00 0.00 N ATOM 0 H GLN A 60 0.593 6.263 -9.548 1.00 0.00 H new ATOM 0 HA GLN A 60 2.789 7.516 -8.388 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.430 8.193 -8.105 1.00 0.00 H new ATOM 0 HB3 GLN A 60 0.097 6.730 -7.199 1.00 0.00 H new ATOM 0 HG2 GLN A 60 1.807 7.506 -5.488 1.00 0.00 H new ATOM 0 HG3 GLN A 60 1.896 9.026 -6.355 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -1.001 8.972 -7.094 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -1.865 9.400 -5.614 1.00 0.00 H new ATOM 678 N CYS A 61 2.104 4.589 -7.074 1.00 0.00 N ATOM 679 CA CYS A 61 2.652 3.567 -6.199 1.00 0.00 C ATOM 680 C CYS A 61 3.972 3.031 -6.754 1.00 0.00 C ATOM 681 O CYS A 61 4.841 2.628 -5.997 1.00 0.00 O ATOM 682 CB CYS A 61 1.645 2.437 -6.002 1.00 0.00 C ATOM 683 SG CYS A 61 1.864 1.516 -4.450 1.00 0.00 S ATOM 0 H CYS A 61 1.261 4.314 -7.578 1.00 0.00 H new ATOM 0 HA CYS A 61 2.854 4.017 -5.227 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.638 2.853 -6.027 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.724 1.743 -6.839 1.00 0.00 H new ATOM 688 N ALA A 62 4.114 2.992 -8.075 1.00 0.00 N ATOM 689 CA ALA A 62 5.408 2.664 -8.674 1.00 0.00 C ATOM 690 C ALA A 62 6.418 3.780 -8.387 1.00 0.00 C ATOM 691 O ALA A 62 7.590 3.521 -8.111 1.00 0.00 O ATOM 692 CB ALA A 62 5.265 2.442 -10.173 1.00 0.00 C ATOM 0 H ALA A 62 3.366 3.179 -8.743 1.00 0.00 H new ATOM 0 HA ALA A 62 5.774 1.739 -8.229 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.238 2.199 -10.599 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.574 1.619 -10.355 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.880 3.349 -10.640 1.00 0.00 H new ATOM 698 N GLU A 63 5.931 5.014 -8.442 1.00 0.00 N ATOM 699 CA GLU A 63 6.715 6.197 -8.111 1.00 0.00 C ATOM 700 C GLU A 63 7.252 6.092 -6.684 1.00 0.00 C ATOM 701 O GLU A 63 8.458 6.192 -6.426 1.00 0.00 O ATOM 702 CB GLU A 63 5.815 7.423 -8.241 1.00 0.00 C ATOM 703 CG GLU A 63 5.260 7.623 -9.635 1.00 0.00 C ATOM 704 CD GLU A 63 6.326 7.725 -10.704 1.00 0.00 C ATOM 705 OE1 GLU A 63 6.708 6.677 -11.261 1.00 0.00 O ATOM 706 OE2 GLU A 63 6.754 8.857 -11.005 1.00 0.00 O ATOM 0 H GLU A 63 4.972 5.223 -8.720 1.00 0.00 H new ATOM 0 HA GLU A 63 7.563 6.281 -8.790 1.00 0.00 H new ATOM 0 HB2 GLU A 63 4.986 7.331 -7.539 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.380 8.310 -7.953 1.00 0.00 H new ATOM 0 HG2 GLU A 63 4.596 6.793 -9.875 1.00 0.00 H new ATOM 0 HG3 GLU A 63 4.655 8.530 -9.649 1.00 0.00 H new ATOM 713 N VAL A 64 6.330 5.836 -5.769 1.00 0.00 N ATOM 714 CA VAL A 64 6.629 5.725 -4.382 1.00 0.00 C ATOM 715 C VAL A 64 7.408 4.439 -4.094 1.00 0.00 C ATOM 716 O VAL A 64 8.123 4.335 -3.102 1.00 0.00 O ATOM 717 CB VAL A 64 5.331 5.780 -3.572 1.00 0.00 C ATOM 718 CG1 VAL A 64 4.438 6.931 -4.015 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.616 4.459 -3.609 1.00 0.00 C ATOM 0 H VAL A 64 5.344 5.700 -5.990 1.00 0.00 H new ATOM 0 HA VAL A 64 7.262 6.562 -4.085 1.00 0.00 H new ATOM 0 HB VAL A 64 5.595 5.976 -2.533 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.527 6.936 -3.416 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.967 7.875 -3.879 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.180 6.807 -5.067 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.698 4.526 -3.026 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.373 4.206 -4.641 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.258 3.686 -3.187 1.00 0.00 H new ATOM 729 N LEU A 65 7.224 3.441 -4.943 1.00 0.00 N ATOM 730 CA LEU A 65 7.985 2.214 -4.829 1.00 0.00 C ATOM 731 C LEU A 65 9.467 2.552 -4.868 1.00 0.00 C ATOM 732 O LEU A 65 10.234 2.121 -4.014 1.00 0.00 O ATOM 733 CB LEU A 65 7.654 1.265 -5.984 1.00 0.00 C ATOM 734 CG LEU A 65 7.711 -0.240 -5.677 1.00 0.00 C ATOM 735 CD1 LEU A 65 8.892 -0.608 -4.815 1.00 0.00 C ATOM 736 CD2 LEU A 65 6.417 -0.708 -5.040 1.00 0.00 C ATOM 0 H LEU A 65 6.557 3.459 -5.714 1.00 0.00 H new ATOM 0 HA LEU A 65 7.730 1.722 -3.890 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.652 1.502 -6.343 1.00 0.00 H new ATOM 0 HB3 LEU A 65 8.343 1.472 -6.803 1.00 0.00 H new ATOM 0 HG LEU A 65 7.840 -0.753 -6.630 1.00 0.00 H new ATOM 0 HD11 LEU A 65 8.885 -1.682 -4.628 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.815 -0.335 -5.326 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.831 -0.074 -3.867 1.00 0.00 H new ATOM 0 HD21 LEU A 65 6.480 -1.776 -4.831 1.00 0.00 H new ATOM 0 HD22 LEU A 65 6.253 -0.165 -4.109 1.00 0.00 H new ATOM 0 HD23 LEU A 65 5.587 -0.519 -5.721 1.00 0.00 H new ATOM 748 N GLU A 66 9.862 3.347 -5.850 1.00 0.00 N ATOM 749 CA GLU A 66 11.267 3.640 -6.040 1.00 0.00 C ATOM 750 C GLU A 66 11.801 4.578 -4.975 1.00 0.00 C ATOM 751 O GLU A 66 12.932 4.409 -4.523 1.00 0.00 O ATOM 752 CB GLU A 66 11.541 4.196 -7.439 1.00 0.00 C ATOM 753 CG GLU A 66 13.026 4.340 -7.743 1.00 0.00 C ATOM 754 CD GLU A 66 13.303 4.803 -9.158 1.00 0.00 C ATOM 755 OE1 GLU A 66 13.307 3.952 -10.070 1.00 0.00 O ATOM 756 OE2 GLU A 66 13.537 6.014 -9.351 1.00 0.00 O ATOM 0 H GLU A 66 9.235 3.795 -6.519 1.00 0.00 H new ATOM 0 HA GLU A 66 11.800 2.694 -5.942 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.086 3.539 -8.180 1.00 0.00 H new ATOM 0 HB3 GLU A 66 11.060 5.169 -7.538 1.00 0.00 H new ATOM 0 HG2 GLU A 66 13.467 5.050 -7.043 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.519 3.382 -7.578 1.00 0.00 H new ATOM 763 N GLU A 67 10.998 5.543 -4.551 1.00 0.00 N ATOM 764 CA GLU A 67 11.454 6.477 -3.540 1.00 0.00 C ATOM 765 C GLU A 67 11.840 5.729 -2.258 1.00 0.00 C ATOM 766 O GLU A 67 12.875 6.009 -1.660 1.00 0.00 O ATOM 767 CB GLU A 67 10.378 7.509 -3.265 1.00 0.00 C ATOM 768 CG GLU A 67 9.167 6.884 -2.694 1.00 0.00 C ATOM 769 CD GLU A 67 8.088 7.887 -2.334 1.00 0.00 C ATOM 770 OE1 GLU A 67 7.430 8.413 -3.256 1.00 0.00 O ATOM 771 OE2 GLU A 67 7.908 8.155 -1.129 1.00 0.00 O ATOM 0 H GLU A 67 10.046 5.696 -4.885 1.00 0.00 H new ATOM 0 HA GLU A 67 12.340 6.995 -3.907 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.761 8.262 -2.576 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.122 8.025 -4.190 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.764 6.168 -3.410 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.443 6.321 -1.802 1.00 0.00 H new ATOM 778 N VAL A 68 11.017 4.754 -1.862 1.00 0.00 N ATOM 779 CA VAL A 68 11.294 3.976 -0.655 1.00 0.00 C ATOM 780 C VAL A 68 12.345 2.896 -0.908 1.00 0.00 C ATOM 781 O VAL A 68 13.185 2.619 -0.050 1.00 0.00 O ATOM 782 CB VAL A 68 10.010 3.321 -0.084 1.00 0.00 C ATOM 783 CG1 VAL A 68 9.010 4.386 0.336 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.376 2.356 -1.087 1.00 0.00 C ATOM 0 H VAL A 68 10.164 4.488 -2.354 1.00 0.00 H new ATOM 0 HA VAL A 68 11.683 4.681 0.080 1.00 0.00 H new ATOM 0 HB VAL A 68 10.297 2.743 0.794 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.115 3.908 0.734 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.455 5.020 1.103 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.742 4.995 -0.528 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.479 1.916 -0.652 1.00 0.00 H new ATOM 0 HG22 VAL A 68 9.111 2.897 -1.995 1.00 0.00 H new ATOM 0 HG23 VAL A 68 10.086 1.566 -1.330 1.00 0.00 H new ATOM 794 N THR A 69 12.307 2.305 -2.094 1.00 0.00 N ATOM 795 CA THR A 69 13.191 1.197 -2.421 1.00 0.00 C ATOM 796 C THR A 69 14.617 1.690 -2.675 1.00 0.00 C ATOM 797 O THR A 69 15.579 0.932 -2.552 1.00 0.00 O ATOM 798 CB THR A 69 12.628 0.408 -3.623 1.00 0.00 C ATOM 799 OG1 THR A 69 11.355 -0.127 -3.263 1.00 0.00 O ATOM 800 CG2 THR A 69 13.527 -0.736 -4.059 1.00 0.00 C ATOM 0 H THR A 69 11.673 2.575 -2.846 1.00 0.00 H new ATOM 0 HA THR A 69 13.239 0.519 -1.569 1.00 0.00 H new ATOM 0 HB THR A 69 12.556 1.103 -4.460 1.00 0.00 H new ATOM 0 HG1 THR A 69 10.706 0.602 -3.179 1.00 0.00 H new ATOM 0 HG21 THR A 69 13.075 -1.251 -4.907 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.501 -0.343 -4.350 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.650 -1.437 -3.233 1.00 0.00 H new ATOM 808 N ALA A 70 14.751 2.976 -2.985 1.00 0.00 N ATOM 809 CA ALA A 70 16.071 3.578 -3.120 1.00 0.00 C ATOM 810 C ALA A 70 16.696 3.785 -1.747 1.00 0.00 C ATOM 811 O ALA A 70 17.915 3.860 -1.608 1.00 0.00 O ATOM 812 CB ALA A 70 15.985 4.900 -3.869 1.00 0.00 C ATOM 0 H ALA A 70 13.971 3.614 -3.146 1.00 0.00 H new ATOM 0 HA ALA A 70 16.703 2.901 -3.695 1.00 0.00 H new ATOM 0 HB1 ALA A 70 16.981 5.333 -3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.573 4.729 -4.863 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.339 5.587 -3.322 1.00 0.00 H new ATOM 818 N ILE A 71 15.843 3.874 -0.731 1.00 0.00 N ATOM 819 CA ILE A 71 16.299 4.016 0.645 1.00 0.00 C ATOM 820 C ILE A 71 16.691 2.651 1.199 1.00 0.00 C ATOM 821 O ILE A 71 17.486 2.544 2.131 1.00 0.00 O ATOM 822 CB ILE A 71 15.203 4.618 1.555 1.00 0.00 C ATOM 823 CG1 ILE A 71 14.495 5.780 0.858 1.00 0.00 C ATOM 824 CG2 ILE A 71 15.809 5.084 2.872 1.00 0.00 C ATOM 825 CD1 ILE A 71 13.339 6.353 1.654 1.00 0.00 C ATOM 0 H ILE A 71 14.829 3.850 -0.837 1.00 0.00 H new ATOM 0 HA ILE A 71 17.154 4.691 0.637 1.00 0.00 H new ATOM 0 HB ILE A 71 14.465 3.842 1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 71 15.219 6.571 0.664 1.00 0.00 H new ATOM 0 HG13 ILE A 71 14.126 5.441 -0.110 1.00 0.00 H new ATOM 0 HG21 ILE A 71 15.027 5.506 3.503 1.00 0.00 H new ATOM 0 HG22 ILE A 71 16.269 4.237 3.381 1.00 0.00 H new ATOM 0 HG23 ILE A 71 16.566 5.844 2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 71 12.885 7.173 1.098 1.00 0.00 H new ATOM 0 HD12 ILE A 71 12.595 5.575 1.826 1.00 0.00 H new ATOM 0 HD13 ILE A 71 13.705 6.723 2.612 1.00 0.00 H new ATOM 837 N GLY A 72 16.122 1.610 0.608 1.00 0.00 N ATOM 838 CA GLY A 72 16.393 0.271 1.082 1.00 0.00 C ATOM 839 C GLY A 72 15.168 -0.371 1.697 1.00 0.00 C ATOM 840 O GLY A 72 15.246 -1.468 2.247 1.00 0.00 O ATOM 0 H GLY A 72 15.483 1.669 -0.185 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.746 -0.342 0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.195 0.303 1.820 1.00 0.00 H new ATOM 844 N TYR A 73 14.036 0.314 1.604 1.00 0.00 N ATOM 845 CA TYR A 73 12.792 -0.187 2.154 1.00 0.00 C ATOM 846 C TYR A 73 11.936 -0.836 1.072 1.00 0.00 C ATOM 847 O TYR A 73 11.394 -0.153 0.204 1.00 0.00 O ATOM 848 CB TYR A 73 12.022 0.946 2.824 1.00 0.00 C ATOM 849 CG TYR A 73 12.668 1.452 4.093 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.687 0.673 5.242 1.00 0.00 C ATOM 851 CD2 TYR A 73 13.255 2.709 4.142 1.00 0.00 C ATOM 852 CE1 TYR A 73 13.273 1.133 6.406 1.00 0.00 C ATOM 853 CE2 TYR A 73 13.844 3.176 5.301 1.00 0.00 C ATOM 854 CZ TYR A 73 13.850 2.384 6.430 1.00 0.00 C ATOM 855 OH TYR A 73 14.434 2.847 7.588 1.00 0.00 O ATOM 0 H TYR A 73 13.958 1.224 1.149 1.00 0.00 H new ATOM 0 HA TYR A 73 13.030 -0.947 2.898 1.00 0.00 H new ATOM 0 HB2 TYR A 73 11.926 1.773 2.121 1.00 0.00 H new ATOM 0 HB3 TYR A 73 11.013 0.602 3.052 1.00 0.00 H new ATOM 0 HD1 TYR A 73 12.237 -0.308 5.226 1.00 0.00 H new ATOM 0 HD2 TYR A 73 13.251 3.332 3.260 1.00 0.00 H new ATOM 0 HE1 TYR A 73 13.279 0.515 7.292 1.00 0.00 H new ATOM 0 HE2 TYR A 73 14.297 4.156 5.323 1.00 0.00 H new ATOM 0 HH TYR A 73 14.795 3.745 7.436 1.00 0.00 H new ATOM 865 N PRO A 74 11.834 -2.172 1.103 1.00 0.00 N ATOM 866 CA PRO A 74 11.008 -2.944 0.164 1.00 0.00 C ATOM 867 C PRO A 74 9.551 -2.501 0.140 1.00 0.00 C ATOM 868 O PRO A 74 8.916 -2.376 1.186 1.00 0.00 O ATOM 869 CB PRO A 74 11.095 -4.361 0.724 1.00 0.00 C ATOM 870 CG PRO A 74 12.401 -4.403 1.419 1.00 0.00 C ATOM 871 CD PRO A 74 12.543 -3.052 2.049 1.00 0.00 C ATOM 0 HA PRO A 74 11.358 -2.828 -0.862 1.00 0.00 H new ATOM 0 HB2 PRO A 74 10.273 -4.568 1.410 1.00 0.00 H new ATOM 0 HB3 PRO A 74 11.043 -5.106 -0.070 1.00 0.00 H new ATOM 0 HG2 PRO A 74 12.425 -5.194 2.169 1.00 0.00 H new ATOM 0 HG3 PRO A 74 13.214 -4.601 0.721 1.00 0.00 H new ATOM 0 HD2 PRO A 74 12.096 -3.021 3.043 1.00 0.00 H new ATOM 0 HD3 PRO A 74 13.589 -2.766 2.161 1.00 0.00 H new ATOM 879 N ALA A 75 9.022 -2.280 -1.053 1.00 0.00 N ATOM 880 CA ALA A 75 7.609 -1.962 -1.189 1.00 0.00 C ATOM 881 C ALA A 75 6.943 -2.873 -2.214 1.00 0.00 C ATOM 882 O ALA A 75 7.601 -3.409 -3.107 1.00 0.00 O ATOM 883 CB ALA A 75 7.419 -0.503 -1.565 1.00 0.00 C ATOM 0 H ALA A 75 9.541 -2.314 -1.930 1.00 0.00 H new ATOM 0 HA ALA A 75 7.131 -2.131 -0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.355 -0.288 -1.661 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.849 0.131 -0.790 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.917 -0.304 -2.514 1.00 0.00 H new ATOM 889 N LYS A 76 5.640 -3.058 -2.064 1.00 0.00 N ATOM 890 CA LYS A 76 4.874 -3.915 -2.956 1.00 0.00 C ATOM 891 C LYS A 76 3.581 -3.217 -3.362 1.00 0.00 C ATOM 892 O LYS A 76 2.755 -2.895 -2.509 1.00 0.00 O ATOM 893 CB LYS A 76 4.518 -5.237 -2.262 1.00 0.00 C ATOM 894 CG LYS A 76 5.655 -5.887 -1.520 1.00 0.00 C ATOM 895 CD LYS A 76 6.441 -6.804 -2.418 1.00 0.00 C ATOM 896 CE LYS A 76 7.439 -7.607 -1.621 1.00 0.00 C ATOM 897 NZ LYS A 76 6.882 -8.068 -0.322 1.00 0.00 N ATOM 0 H LYS A 76 5.087 -2.622 -1.326 1.00 0.00 H new ATOM 0 HA LYS A 76 5.484 -4.119 -3.836 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.703 -5.055 -1.562 1.00 0.00 H new ATOM 0 HB3 LYS A 76 4.145 -5.935 -3.011 1.00 0.00 H new ATOM 0 HG2 LYS A 76 6.314 -5.119 -1.115 1.00 0.00 H new ATOM 0 HG3 LYS A 76 5.264 -6.451 -0.673 1.00 0.00 H new ATOM 0 HD2 LYS A 76 5.762 -7.476 -2.943 1.00 0.00 H new ATOM 0 HD3 LYS A 76 6.961 -6.220 -3.177 1.00 0.00 H new ATOM 0 HE2 LYS A 76 7.756 -8.471 -2.205 1.00 0.00 H new ATOM 0 HE3 LYS A 76 8.327 -7.002 -1.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 7.453 -8.859 0.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 6.903 -7.285 0.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 5.900 -8.383 -0.458 1.00 0.00 H new ATOM 911 N CYS A 77 3.405 -2.973 -4.651 1.00 0.00 N ATOM 912 CA CYS A 77 2.135 -2.436 -5.113 1.00 0.00 C ATOM 913 C CYS A 77 1.427 -3.451 -6.001 1.00 0.00 C ATOM 914 O CYS A 77 1.661 -3.517 -7.212 1.00 0.00 O ATOM 915 CB CYS A 77 2.319 -1.109 -5.853 1.00 0.00 C ATOM 916 SG CYS A 77 3.259 0.124 -4.910 1.00 0.00 S ATOM 0 H CYS A 77 4.103 -3.132 -5.378 1.00 0.00 H new ATOM 0 HA CYS A 77 1.517 -2.239 -4.237 1.00 0.00 H new ATOM 0 HB2 CYS A 77 2.828 -1.297 -6.798 1.00 0.00 H new ATOM 0 HB3 CYS A 77 1.339 -0.699 -6.095 1.00 0.00 H new ATOM 921 N CYS A 78 0.560 -4.240 -5.396 1.00 0.00 N ATOM 922 CA CYS A 78 -0.160 -5.278 -6.113 1.00 0.00 C ATOM 923 C CYS A 78 -1.628 -4.896 -6.244 1.00 0.00 C ATOM 924 O CYS A 78 -2.138 -4.102 -5.453 1.00 0.00 O ATOM 925 CB CYS A 78 -0.011 -6.613 -5.386 1.00 0.00 C ATOM 926 SG CYS A 78 -0.500 -6.549 -3.635 1.00 0.00 S ATOM 0 H CYS A 78 0.335 -4.182 -4.403 1.00 0.00 H new ATOM 0 HA CYS A 78 0.260 -5.382 -7.113 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -0.615 -7.364 -5.896 1.00 0.00 H new ATOM 0 HB3 CYS A 78 1.027 -6.939 -5.453 1.00 0.00 H new ATOM 931 N CYS A 79 -2.296 -5.429 -7.255 1.00 0.00 N ATOM 932 CA CYS A 79 -3.669 -5.027 -7.511 1.00 0.00 C ATOM 933 C CYS A 79 -4.627 -6.158 -7.169 1.00 0.00 C ATOM 934 O CYS A 79 -4.746 -7.137 -7.903 1.00 0.00 O ATOM 935 CB CYS A 79 -3.830 -4.591 -8.969 1.00 0.00 C ATOM 936 SG CYS A 79 -5.484 -4.004 -9.403 1.00 0.00 S ATOM 0 H CYS A 79 -1.920 -6.126 -7.898 1.00 0.00 H new ATOM 0 HA CYS A 79 -3.911 -4.177 -6.873 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -3.111 -3.799 -9.179 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -3.576 -5.431 -9.616 1.00 0.00 H new ATOM 0 HG CYS A 79 -5.515 -2.706 -9.337 1.00 0.00 H new ATOM 942 N GLU A 80 -5.276 -6.005 -6.028 1.00 0.00 N ATOM 943 CA GLU A 80 -6.228 -6.968 -5.501 1.00 0.00 C ATOM 944 C GLU A 80 -6.849 -6.341 -4.266 1.00 0.00 C ATOM 945 O GLU A 80 -6.209 -5.492 -3.635 1.00 0.00 O ATOM 946 CB GLU A 80 -5.518 -8.277 -5.123 1.00 0.00 C ATOM 947 CG GLU A 80 -6.445 -9.373 -4.622 1.00 0.00 C ATOM 948 CD GLU A 80 -5.742 -10.342 -3.690 1.00 0.00 C ATOM 949 OE1 GLU A 80 -4.705 -10.915 -4.082 1.00 0.00 O ATOM 950 OE2 GLU A 80 -6.216 -10.523 -2.551 1.00 0.00 O ATOM 0 H GLU A 80 -5.153 -5.189 -5.428 1.00 0.00 H new ATOM 0 HA GLU A 80 -6.986 -7.208 -6.247 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -4.976 -8.646 -5.994 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -4.777 -8.065 -4.352 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -7.290 -8.921 -4.102 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -6.850 -9.920 -5.473 1.00 0.00 H new ATOM 957 N ASP A 81 -8.074 -6.709 -3.914 1.00 0.00 N ATOM 958 CA ASP A 81 -8.624 -6.155 -2.689 1.00 0.00 C ATOM 959 C ASP A 81 -7.797 -6.612 -1.519 1.00 0.00 C ATOM 960 O ASP A 81 -7.409 -7.776 -1.440 1.00 0.00 O ATOM 961 CB ASP A 81 -10.075 -6.556 -2.429 1.00 0.00 C ATOM 962 CG ASP A 81 -11.055 -5.905 -3.382 1.00 0.00 C ATOM 963 OD1 ASP A 81 -11.259 -4.674 -3.271 1.00 0.00 O ATOM 964 OD2 ASP A 81 -11.666 -6.621 -4.190 1.00 0.00 O ATOM 0 H ASP A 81 -8.676 -7.353 -4.428 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.600 -5.072 -2.809 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.165 -7.639 -2.509 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.341 -6.289 -1.406 1.00 0.00 H new ATOM 969 N LEU A 82 -7.517 -5.684 -0.625 1.00 0.00 N ATOM 970 CA LEU A 82 -6.826 -5.992 0.616 1.00 0.00 C ATOM 971 C LEU A 82 -5.424 -6.534 0.318 1.00 0.00 C ATOM 972 O LEU A 82 -4.810 -7.186 1.163 1.00 0.00 O ATOM 973 CB LEU A 82 -7.624 -7.026 1.449 1.00 0.00 C ATOM 974 CG LEU A 82 -9.145 -6.792 1.609 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.517 -5.317 1.558 1.00 0.00 C ATOM 976 CD2 LEU A 82 -9.939 -7.610 0.606 1.00 0.00 C ATOM 0 H LEU A 82 -7.760 -4.699 -0.735 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.740 -5.073 1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.480 -8.007 0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -7.183 -7.068 2.445 1.00 0.00 H new ATOM 0 HG LEU A 82 -9.415 -7.141 2.606 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.595 -5.209 1.675 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -9.010 -4.786 2.363 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -9.213 -4.898 0.599 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -11.004 -7.423 0.745 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.650 -7.326 -0.406 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -9.734 -8.670 0.757 1.00 0.00 H new ATOM 988 N CYS A 83 -4.915 -6.226 -0.878 1.00 0.00 N ATOM 989 CA CYS A 83 -3.664 -6.826 -1.337 1.00 0.00 C ATOM 990 C CYS A 83 -2.477 -6.332 -0.526 1.00 0.00 C ATOM 991 O CYS A 83 -1.550 -7.093 -0.253 1.00 0.00 O ATOM 992 CB CYS A 83 -3.428 -6.536 -2.818 1.00 0.00 C ATOM 993 SG CYS A 83 -2.207 -7.642 -3.596 1.00 0.00 S ATOM 0 H CYS A 83 -5.344 -5.575 -1.536 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.756 -7.903 -1.195 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -4.375 -6.622 -3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.093 -5.505 -2.928 1.00 0.00 H new ATOM 998 N ASN A 84 -2.489 -5.060 -0.142 1.00 0.00 N ATOM 999 CA ASN A 84 -1.425 -4.572 0.718 1.00 0.00 C ATOM 1000 C ASN A 84 -1.633 -5.099 2.137 1.00 0.00 C ATOM 1001 O ASN A 84 -2.356 -4.517 2.940 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.288 -3.036 0.684 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.588 -2.248 0.815 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -2.713 -1.160 0.263 1.00 0.00 O ATOM 1005 ND2 ASN A 84 -3.552 -2.760 1.550 1.00 0.00 N ATOM 0 H ASN A 84 -3.196 -4.373 -0.402 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.478 -4.954 0.336 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.619 -2.732 1.489 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -0.808 -2.754 -0.253 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -4.427 -2.250 1.671 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -3.424 -3.667 1.999 1.00 0.00 H new