USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 452 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 93 LYS NZ :NH3+ -145:sc= -0.0748 (180deg=0) USER MOD Set 1.2: A 96 GLN : amide:sc= -0.222 X(o=-0.3,f=-0.64) USER MOD Set 2.1: A 73 CYS SG : rot -128:sc= -1.5 USER MOD Set 2.2: A 80 SER OG : rot 117:sc= -4.18! USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot -29:sc= 0.0305 USER MOD Single : A 48 SER OG : rot 132:sc= 0.596 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 79:sc= 0.996 USER MOD Single : A 55 HIS : no HE2:sc= -6.54 X(o=-6.5,f=-6.4!) USER MOD Single : A 57 SER OG : rot 75:sc= -0.148 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.0362 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot -80:sc= -0.168 USER MOD Single : A 68 MET CE :methyl -129:sc= -0.383 (180deg=-2.04!) USER MOD Single : A 70 LYS NZ :NH3+ -156:sc= -0.185 (180deg=-1.3) USER MOD Single : A 76 TYR OH : rot 150:sc= -1.11 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 92 THR OG1 : rot 180:sc= 0 USER MOD Single : A 94 HIS : no HD1:sc= -5.42! C(o=-5.4!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 44 -10.402 5.671 7.527 1.00 0.00 N ATOM 2 CA LYS A 44 -10.443 5.708 9.013 1.00 0.00 C ATOM 3 C LYS A 44 -9.408 6.681 9.567 1.00 0.00 C ATOM 4 O LYS A 44 -9.630 7.315 10.598 1.00 0.00 O ATOM 5 CB LYS A 44 -10.179 4.297 9.543 1.00 0.00 C ATOM 6 CG LYS A 44 -11.397 3.389 9.495 1.00 0.00 C ATOM 7 CD LYS A 44 -12.487 3.867 10.441 1.00 0.00 C ATOM 8 CE LYS A 44 -13.677 2.921 10.442 1.00 0.00 C ATOM 9 NZ LYS A 44 -13.517 1.826 11.438 1.00 0.00 N ATOM 0 HA LYS A 44 -11.425 6.053 9.337 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.376 3.844 8.961 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -9.828 4.365 10.573 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -11.786 3.355 8.478 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -11.105 2.373 9.759 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -12.084 3.948 11.451 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -12.814 4.864 10.147 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -14.586 3.481 10.662 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -13.800 2.492 9.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -14.350 1.204 11.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -12.664 1.275 11.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -13.425 2.234 12.390 1.00 0.00 H new ATOM 23 N VAL A 45 -8.279 6.793 8.872 1.00 0.00 N ATOM 24 CA VAL A 45 -7.200 7.684 9.287 1.00 0.00 C ATOM 25 C VAL A 45 -6.269 7.986 8.118 1.00 0.00 C ATOM 26 O VAL A 45 -6.015 9.146 7.795 1.00 0.00 O ATOM 27 CB VAL A 45 -6.368 7.073 10.434 1.00 0.00 C ATOM 28 CG1 VAL A 45 -5.248 8.015 10.851 1.00 0.00 C ATOM 29 CG2 VAL A 45 -7.249 6.732 11.627 1.00 0.00 C ATOM 0 H VAL A 45 -8.088 6.275 8.015 1.00 0.00 H new ATOM 0 HA VAL A 45 -7.667 8.604 9.637 1.00 0.00 H new ATOM 0 HB VAL A 45 -5.922 6.149 10.066 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -4.675 7.563 11.661 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -4.591 8.199 10.001 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -5.674 8.959 11.191 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -6.637 6.303 12.420 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -7.734 7.637 11.992 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -8.008 6.011 11.324 1.00 0.00 H new ATOM 39 N GLU A 46 -5.764 6.931 7.493 1.00 0.00 N ATOM 40 CA GLU A 46 -4.856 7.071 6.359 1.00 0.00 C ATOM 41 C GLU A 46 -4.735 5.757 5.596 1.00 0.00 C ATOM 42 O GLU A 46 -5.225 5.627 4.475 1.00 0.00 O ATOM 43 CB GLU A 46 -3.473 7.520 6.839 1.00 0.00 C ATOM 44 CG GLU A 46 -3.241 9.019 6.734 1.00 0.00 C ATOM 45 CD GLU A 46 -3.544 9.562 5.351 1.00 0.00 C ATOM 46 OE1 GLU A 46 -3.097 8.947 4.360 1.00 0.00 O ATOM 47 OE2 GLU A 46 -4.228 10.603 5.258 1.00 0.00 O ATOM 0 H GLU A 46 -5.968 5.966 7.752 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.266 7.827 5.689 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.342 7.214 7.877 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.711 7.003 6.256 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.865 9.531 7.466 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.205 9.241 6.988 1.00 0.00 H new ATOM 54 N TYR A 47 -4.078 4.788 6.219 1.00 0.00 N ATOM 55 CA TYR A 47 -3.880 3.475 5.615 1.00 0.00 C ATOM 56 C TYR A 47 -3.649 2.422 6.692 1.00 0.00 C ATOM 57 O TYR A 47 -2.524 1.972 6.908 1.00 0.00 O ATOM 58 CB TYR A 47 -2.692 3.505 4.652 1.00 0.00 C ATOM 59 CG TYR A 47 -2.788 4.588 3.600 1.00 0.00 C ATOM 60 CD1 TYR A 47 -3.688 4.484 2.547 1.00 0.00 C ATOM 61 CD2 TYR A 47 -1.978 5.715 3.662 1.00 0.00 C ATOM 62 CE1 TYR A 47 -3.777 5.471 1.584 1.00 0.00 C ATOM 63 CE2 TYR A 47 -2.062 6.707 2.703 1.00 0.00 C ATOM 64 CZ TYR A 47 -2.962 6.580 1.667 1.00 0.00 C ATOM 65 OH TYR A 47 -3.049 7.566 0.711 1.00 0.00 O ATOM 0 H TYR A 47 -3.670 4.887 7.149 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.780 3.215 5.057 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.775 3.647 5.224 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.612 2.537 4.158 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.329 3.617 2.480 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.271 5.818 4.472 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.481 5.374 0.771 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.425 7.577 2.765 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.331 7.172 -0.141 1.00 0.00 H new ATOM 75 N SER A 48 -4.726 2.037 7.364 1.00 0.00 N ATOM 76 CA SER A 48 -4.655 1.037 8.423 1.00 0.00 C ATOM 77 C SER A 48 -4.454 -0.351 7.836 1.00 0.00 C ATOM 78 O SER A 48 -3.506 -1.053 8.183 1.00 0.00 O ATOM 79 CB SER A 48 -5.929 1.070 9.269 1.00 0.00 C ATOM 80 OG SER A 48 -7.048 0.618 8.526 1.00 0.00 O ATOM 0 H SER A 48 -5.663 2.403 7.194 1.00 0.00 H new ATOM 0 HA SER A 48 -3.802 1.271 9.060 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.799 0.445 10.152 1.00 0.00 H new ATOM 0 HB3 SER A 48 -6.109 2.086 9.621 1.00 0.00 H new ATOM 0 HG SER A 48 -7.546 -0.041 9.053 1.00 0.00 H new ATOM 86 N GLU A 49 -5.358 -0.726 6.939 1.00 0.00 N ATOM 87 CA GLU A 49 -5.321 -2.018 6.272 1.00 0.00 C ATOM 88 C GLU A 49 -6.626 -2.260 5.524 1.00 0.00 C ATOM 89 O GLU A 49 -6.629 -2.827 4.436 1.00 0.00 O ATOM 90 CB GLU A 49 -5.089 -3.150 7.272 1.00 0.00 C ATOM 91 CG GLU A 49 -6.249 -3.373 8.230 1.00 0.00 C ATOM 92 CD GLU A 49 -6.427 -2.229 9.209 1.00 0.00 C ATOM 93 OE1 GLU A 49 -5.443 -1.872 9.890 1.00 0.00 O ATOM 94 OE2 GLU A 49 -7.551 -1.692 9.296 1.00 0.00 O ATOM 0 H GLU A 49 -6.141 -0.138 6.654 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.491 -2.005 5.565 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.901 -4.073 6.724 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -4.190 -2.933 7.849 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.168 -3.503 7.658 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.085 -4.298 8.784 1.00 0.00 H new ATOM 101 N GLU A 50 -7.734 -1.822 6.115 1.00 0.00 N ATOM 102 CA GLU A 50 -9.045 -1.988 5.496 1.00 0.00 C ATOM 103 C GLU A 50 -9.075 -1.348 4.117 1.00 0.00 C ATOM 104 O GLU A 50 -9.392 -2.006 3.126 1.00 0.00 O ATOM 105 CB GLU A 50 -10.138 -1.386 6.384 1.00 0.00 C ATOM 106 CG GLU A 50 -9.871 0.055 6.793 1.00 0.00 C ATOM 107 CD GLU A 50 -10.487 0.405 8.133 1.00 0.00 C ATOM 108 OE1 GLU A 50 -9.840 0.146 9.170 1.00 0.00 O ATOM 109 OE2 GLU A 50 -11.616 0.939 8.146 1.00 0.00 O ATOM 0 H GLU A 50 -7.750 -1.351 7.019 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.235 -3.056 5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.090 -1.434 5.855 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.241 -1.996 7.282 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.795 0.223 6.837 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.267 0.725 6.029 1.00 0.00 H new ATOM 116 N GLU A 51 -8.726 -0.068 4.049 1.00 0.00 N ATOM 117 CA GLU A 51 -8.700 0.634 2.777 1.00 0.00 C ATOM 118 C GLU A 51 -7.697 -0.039 1.857 1.00 0.00 C ATOM 119 O GLU A 51 -7.966 -0.260 0.677 1.00 0.00 O ATOM 120 CB GLU A 51 -8.334 2.106 2.980 1.00 0.00 C ATOM 121 CG GLU A 51 -9.125 3.056 2.095 1.00 0.00 C ATOM 122 CD GLU A 51 -9.999 4.006 2.891 1.00 0.00 C ATOM 123 OE1 GLU A 51 -9.620 4.347 4.031 1.00 0.00 O ATOM 124 OE2 GLU A 51 -11.063 4.408 2.374 1.00 0.00 O ATOM 0 H GLU A 51 -8.460 0.498 4.854 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.691 0.594 2.325 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -8.499 2.372 4.024 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.270 2.238 2.782 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.434 3.633 1.480 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -9.750 2.477 1.415 1.00 0.00 H new ATOM 131 N LEU A 52 -6.545 -0.387 2.421 1.00 0.00 N ATOM 132 CA LEU A 52 -5.500 -1.063 1.671 1.00 0.00 C ATOM 133 C LEU A 52 -6.029 -2.374 1.102 1.00 0.00 C ATOM 134 O LEU A 52 -5.907 -2.639 -0.093 1.00 0.00 O ATOM 135 CB LEU A 52 -4.291 -1.323 2.564 1.00 0.00 C ATOM 136 CG LEU A 52 -3.747 -0.084 3.272 1.00 0.00 C ATOM 137 CD1 LEU A 52 -2.740 -0.477 4.342 1.00 0.00 C ATOM 138 CD2 LEU A 52 -3.118 0.868 2.266 1.00 0.00 C ATOM 0 H LEU A 52 -6.314 -0.210 3.399 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.190 -0.422 0.846 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.563 -2.065 3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.496 -1.759 1.959 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.577 0.428 3.758 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.364 0.420 4.835 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.223 -1.120 5.078 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.910 -1.013 3.881 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.735 1.746 2.786 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.299 0.365 1.752 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.869 1.176 1.538 1.00 0.00 H new ATOM 150 N LYS A 53 -6.637 -3.184 1.969 1.00 0.00 N ATOM 151 CA LYS A 53 -7.207 -4.459 1.555 1.00 0.00 C ATOM 152 C LYS A 53 -8.141 -4.248 0.373 1.00 0.00 C ATOM 153 O LYS A 53 -8.044 -4.935 -0.644 1.00 0.00 O ATOM 154 CB LYS A 53 -7.965 -5.110 2.716 1.00 0.00 C ATOM 155 CG LYS A 53 -7.379 -6.443 3.158 1.00 0.00 C ATOM 156 CD LYS A 53 -7.152 -7.374 1.978 1.00 0.00 C ATOM 157 CE LYS A 53 -7.506 -8.813 2.322 1.00 0.00 C ATOM 158 NZ LYS A 53 -8.699 -9.288 1.568 1.00 0.00 N ATOM 0 H LYS A 53 -6.746 -2.977 2.962 1.00 0.00 H new ATOM 0 HA LYS A 53 -6.397 -5.124 1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -7.969 -4.426 3.565 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -9.004 -5.259 2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -6.434 -6.272 3.674 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.052 -6.918 3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -7.754 -7.043 1.132 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.109 -7.320 1.667 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -6.656 -9.459 2.101 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -7.697 -8.894 3.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -8.907 -10.272 1.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -9.517 -8.688 1.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -8.508 -9.236 0.547 1.00 0.00 H new ATOM 172 N THR A 54 -9.032 -3.272 0.511 1.00 0.00 N ATOM 173 CA THR A 54 -9.972 -2.944 -0.553 1.00 0.00 C ATOM 174 C THR A 54 -9.208 -2.597 -1.821 1.00 0.00 C ATOM 175 O THR A 54 -9.566 -3.028 -2.918 1.00 0.00 O ATOM 176 CB THR A 54 -10.867 -1.776 -0.138 1.00 0.00 C ATOM 177 OG1 THR A 54 -11.279 -1.913 1.211 1.00 0.00 O ATOM 178 CG2 THR A 54 -12.113 -1.646 -0.988 1.00 0.00 C ATOM 0 H THR A 54 -9.122 -2.696 1.348 1.00 0.00 H new ATOM 0 HA THR A 54 -10.607 -3.810 -0.742 1.00 0.00 H new ATOM 0 HB THR A 54 -10.258 -0.883 -0.275 1.00 0.00 H new ATOM 0 HG1 THR A 54 -10.551 -1.635 1.805 1.00 0.00 H new ATOM 0 HG21 THR A 54 -12.704 -0.798 -0.641 1.00 0.00 H new ATOM 0 HG22 THR A 54 -11.829 -1.488 -2.028 1.00 0.00 H new ATOM 0 HG23 THR A 54 -12.705 -2.558 -0.908 1.00 0.00 H new ATOM 186 N HIS A 55 -8.136 -1.830 -1.653 1.00 0.00 N ATOM 187 CA HIS A 55 -7.294 -1.437 -2.771 1.00 0.00 C ATOM 188 C HIS A 55 -6.718 -2.675 -3.445 1.00 0.00 C ATOM 189 O HIS A 55 -6.785 -2.821 -4.666 1.00 0.00 O ATOM 190 CB HIS A 55 -6.163 -0.526 -2.288 1.00 0.00 C ATOM 191 CG HIS A 55 -6.636 0.641 -1.479 1.00 0.00 C ATOM 192 ND1 HIS A 55 -7.934 1.105 -1.515 1.00 0.00 N ATOM 193 CD2 HIS A 55 -5.977 1.440 -0.606 1.00 0.00 C ATOM 194 CE1 HIS A 55 -8.053 2.140 -0.702 1.00 0.00 C ATOM 195 NE2 HIS A 55 -6.880 2.362 -0.138 1.00 0.00 N ATOM 0 H HIS A 55 -7.831 -1.468 -0.749 1.00 0.00 H new ATOM 0 HA HIS A 55 -7.899 -0.888 -3.493 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -5.466 -1.113 -1.690 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -5.610 -0.158 -3.152 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -8.685 0.711 -2.081 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -4.936 1.366 -0.330 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -8.955 2.707 -0.529 1.00 0.00 H new ATOM 204 N ILE A 56 -6.161 -3.571 -2.634 1.00 0.00 N ATOM 205 CA ILE A 56 -5.583 -4.809 -3.145 1.00 0.00 C ATOM 206 C ILE A 56 -6.614 -5.600 -3.947 1.00 0.00 C ATOM 207 O ILE A 56 -6.335 -6.059 -5.055 1.00 0.00 O ATOM 208 CB ILE A 56 -5.031 -5.693 -2.004 1.00 0.00 C ATOM 209 CG1 ILE A 56 -3.974 -4.930 -1.204 1.00 0.00 C ATOM 210 CG2 ILE A 56 -4.444 -6.983 -2.561 1.00 0.00 C ATOM 211 CD1 ILE A 56 -3.584 -5.613 0.088 1.00 0.00 C ATOM 0 H ILE A 56 -6.098 -3.462 -1.622 1.00 0.00 H new ATOM 0 HA ILE A 56 -4.756 -4.529 -3.798 1.00 0.00 H new ATOM 0 HB ILE A 56 -5.855 -5.949 -1.338 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -3.085 -4.803 -1.821 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.351 -3.932 -0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -4.061 -7.592 -1.742 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -5.219 -7.536 -3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -3.632 -6.746 -3.248 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -2.831 -5.016 0.602 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.463 -5.716 0.725 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.177 -6.600 -0.131 1.00 0.00 H new ATOM 223 N SER A 57 -7.805 -5.756 -3.375 1.00 0.00 N ATOM 224 CA SER A 57 -8.883 -6.493 -4.030 1.00 0.00 C ATOM 225 C SER A 57 -9.171 -5.942 -5.425 1.00 0.00 C ATOM 226 O SER A 57 -8.849 -6.573 -6.431 1.00 0.00 O ATOM 227 CB SER A 57 -10.153 -6.442 -3.177 1.00 0.00 C ATOM 228 OG SER A 57 -10.112 -5.360 -2.263 1.00 0.00 O ATOM 0 H SER A 57 -8.049 -5.381 -2.458 1.00 0.00 H new ATOM 0 HA SER A 57 -8.560 -7.529 -4.136 1.00 0.00 H new ATOM 0 HB2 SER A 57 -11.025 -6.343 -3.823 1.00 0.00 H new ATOM 0 HB3 SER A 57 -10.266 -7.379 -2.631 1.00 0.00 H new ATOM 0 HG SER A 57 -10.275 -4.521 -2.742 1.00 0.00 H new ATOM 234 N LYS A 58 -9.790 -4.766 -5.474 1.00 0.00 N ATOM 235 CA LYS A 58 -10.135 -4.133 -6.744 1.00 0.00 C ATOM 236 C LYS A 58 -8.888 -3.834 -7.571 1.00 0.00 C ATOM 237 O LYS A 58 -8.609 -4.518 -8.556 1.00 0.00 O ATOM 238 CB LYS A 58 -10.924 -2.845 -6.497 1.00 0.00 C ATOM 239 CG LYS A 58 -12.117 -3.030 -5.574 1.00 0.00 C ATOM 240 CD LYS A 58 -12.341 -1.807 -4.700 1.00 0.00 C ATOM 241 CE LYS A 58 -13.822 -1.500 -4.541 1.00 0.00 C ATOM 242 NZ LYS A 58 -14.089 -0.035 -4.533 1.00 0.00 N ATOM 0 H LYS A 58 -10.063 -4.232 -4.649 1.00 0.00 H new ATOM 0 HA LYS A 58 -10.755 -4.830 -7.308 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.257 -2.097 -6.069 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.272 -2.453 -7.453 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -13.011 -3.223 -6.167 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -11.958 -3.905 -4.943 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.895 -1.973 -3.719 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.835 -0.947 -5.139 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -14.378 -1.966 -5.354 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -14.186 -1.940 -3.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -15.110 0.131 -4.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -13.579 0.407 -3.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -13.765 0.382 -5.429 1.00 0.00 H new ATOM 256 N GLY A 59 -8.141 -2.812 -7.168 1.00 0.00 N ATOM 257 CA GLY A 59 -6.935 -2.448 -7.890 1.00 0.00 C ATOM 258 C GLY A 59 -6.678 -0.951 -7.897 1.00 0.00 C ATOM 259 O GLY A 59 -6.170 -0.408 -8.878 1.00 0.00 O ATOM 0 H GLY A 59 -8.348 -2.230 -6.356 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.082 -2.956 -7.441 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -7.012 -2.803 -8.918 1.00 0.00 H new ATOM 263 N THR A 60 -7.020 -0.285 -6.798 1.00 0.00 N ATOM 264 CA THR A 60 -6.815 1.155 -6.680 1.00 0.00 C ATOM 265 C THR A 60 -5.554 1.460 -5.877 1.00 0.00 C ATOM 266 O THR A 60 -5.108 2.605 -5.821 1.00 0.00 O ATOM 267 CB THR A 60 -8.027 1.813 -6.019 1.00 0.00 C ATOM 268 OG1 THR A 60 -8.674 0.908 -5.143 1.00 0.00 O ATOM 269 CG2 THR A 60 -9.057 2.305 -7.013 1.00 0.00 C ATOM 0 H THR A 60 -7.440 -0.719 -5.976 1.00 0.00 H new ATOM 0 HA THR A 60 -6.693 1.563 -7.683 1.00 0.00 H new ATOM 0 HB THR A 60 -7.629 2.671 -5.477 1.00 0.00 H new ATOM 0 HG1 THR A 60 -9.445 1.348 -4.729 1.00 0.00 H new ATOM 0 HG21 THR A 60 -9.890 2.761 -6.478 1.00 0.00 H new ATOM 0 HG22 THR A 60 -8.602 3.044 -7.673 1.00 0.00 H new ATOM 0 HG23 THR A 60 -9.422 1.465 -7.605 1.00 0.00 H new ATOM 277 N LEU A 61 -4.975 0.433 -5.262 1.00 0.00 N ATOM 278 CA LEU A 61 -3.762 0.609 -4.477 1.00 0.00 C ATOM 279 C LEU A 61 -2.641 1.170 -5.349 1.00 0.00 C ATOM 280 O LEU A 61 -1.686 1.763 -4.847 1.00 0.00 O ATOM 281 CB LEU A 61 -3.333 -0.721 -3.854 1.00 0.00 C ATOM 282 CG LEU A 61 -2.715 -0.611 -2.460 1.00 0.00 C ATOM 283 CD1 LEU A 61 -3.004 -1.864 -1.647 1.00 0.00 C ATOM 284 CD2 LEU A 61 -1.216 -0.371 -2.561 1.00 0.00 C ATOM 0 H LEU A 61 -5.326 -0.524 -5.293 1.00 0.00 H new ATOM 0 HA LEU A 61 -3.968 1.319 -3.676 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -4.202 -1.377 -3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -2.613 -1.201 -4.517 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.166 0.239 -1.948 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.556 -1.767 -0.658 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.082 -1.992 -1.547 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.581 -2.732 -2.153 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.791 -0.295 -1.560 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.749 -1.201 -3.091 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.032 0.556 -3.105 1.00 0.00 H new ATOM 296 N GLY A 62 -2.774 0.985 -6.662 1.00 0.00 N ATOM 297 CA GLY A 62 -1.778 1.483 -7.589 1.00 0.00 C ATOM 298 C GLY A 62 -2.085 2.887 -8.073 1.00 0.00 C ATOM 299 O GLY A 62 -1.503 3.351 -9.053 1.00 0.00 O ATOM 0 H GLY A 62 -3.557 0.498 -7.098 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.801 1.474 -7.106 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.716 0.812 -8.446 1.00 0.00 H new ATOM 303 N LYS A 63 -2.995 3.571 -7.383 1.00 0.00 N ATOM 304 CA LYS A 63 -3.362 4.930 -7.753 1.00 0.00 C ATOM 305 C LYS A 63 -2.478 5.927 -7.015 1.00 0.00 C ATOM 306 O LYS A 63 -1.814 6.762 -7.629 1.00 0.00 O ATOM 307 CB LYS A 63 -4.834 5.201 -7.432 1.00 0.00 C ATOM 308 CG LYS A 63 -5.776 4.898 -8.586 1.00 0.00 C ATOM 309 CD LYS A 63 -5.646 3.456 -9.055 1.00 0.00 C ATOM 310 CE LYS A 63 -5.047 3.375 -10.450 1.00 0.00 C ATOM 311 NZ LYS A 63 -4.514 2.017 -10.749 1.00 0.00 N ATOM 0 H LYS A 63 -3.488 3.206 -6.568 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.216 5.046 -8.827 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.125 4.601 -6.570 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.948 6.247 -7.146 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -6.804 5.089 -8.277 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -5.563 5.571 -9.416 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.020 2.900 -8.357 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.627 2.981 -9.051 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -5.806 3.637 -11.187 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.246 4.108 -10.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.115 2.004 -11.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.771 1.777 -10.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.283 1.320 -10.685 1.00 0.00 H new ATOM 325 N PHE A 64 -2.475 5.825 -5.689 1.00 0.00 N ATOM 326 CA PHE A 64 -1.672 6.707 -4.848 1.00 0.00 C ATOM 327 C PHE A 64 -0.226 6.769 -5.334 1.00 0.00 C ATOM 328 O PHE A 64 0.282 5.818 -5.926 1.00 0.00 O ATOM 329 CB PHE A 64 -1.705 6.236 -3.391 1.00 0.00 C ATOM 330 CG PHE A 64 -3.073 5.834 -2.917 1.00 0.00 C ATOM 331 CD1 PHE A 64 -4.046 6.790 -2.676 1.00 0.00 C ATOM 332 CD2 PHE A 64 -3.384 4.499 -2.713 1.00 0.00 C ATOM 333 CE1 PHE A 64 -5.305 6.422 -2.240 1.00 0.00 C ATOM 334 CE2 PHE A 64 -4.642 4.125 -2.277 1.00 0.00 C ATOM 335 CZ PHE A 64 -5.603 5.088 -2.041 1.00 0.00 C ATOM 0 H PHE A 64 -3.022 5.137 -5.172 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.103 7.706 -4.913 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -1.027 5.390 -3.276 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -1.329 7.035 -2.752 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -3.818 7.834 -2.830 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -2.636 3.742 -2.897 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -6.055 7.177 -2.055 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -4.872 3.081 -2.121 1.00 0.00 H new ATOM 0 HZ PHE A 64 -6.586 4.799 -1.701 1.00 0.00 H new ATOM 345 N THR A 65 0.430 7.893 -5.073 1.00 0.00 N ATOM 346 CA THR A 65 1.819 8.080 -5.475 1.00 0.00 C ATOM 347 C THR A 65 2.754 7.265 -4.586 1.00 0.00 C ATOM 348 O THR A 65 2.317 6.374 -3.857 1.00 0.00 O ATOM 349 CB THR A 65 2.193 9.563 -5.411 1.00 0.00 C ATOM 350 OG1 THR A 65 2.357 9.981 -4.067 1.00 0.00 O ATOM 351 CG2 THR A 65 1.162 10.467 -6.051 1.00 0.00 C ATOM 0 H THR A 65 0.022 8.690 -4.584 1.00 0.00 H new ATOM 0 HA THR A 65 1.928 7.730 -6.502 1.00 0.00 H new ATOM 0 HB THR A 65 3.126 9.651 -5.968 1.00 0.00 H new ATOM 0 HG1 THR A 65 1.478 10.148 -3.667 1.00 0.00 H new ATOM 0 HG21 THR A 65 1.488 11.504 -5.971 1.00 0.00 H new ATOM 0 HG22 THR A 65 1.048 10.202 -7.102 1.00 0.00 H new ATOM 0 HG23 THR A 65 0.206 10.347 -5.541 1.00 0.00 H new ATOM 359 N VAL A 66 4.042 7.577 -4.654 1.00 0.00 N ATOM 360 CA VAL A 66 5.046 6.880 -3.861 1.00 0.00 C ATOM 361 C VAL A 66 5.022 7.347 -2.402 1.00 0.00 C ATOM 362 O VAL A 66 4.838 6.535 -1.494 1.00 0.00 O ATOM 363 CB VAL A 66 6.456 7.093 -4.454 1.00 0.00 C ATOM 364 CG1 VAL A 66 7.540 6.650 -3.479 1.00 0.00 C ATOM 365 CG2 VAL A 66 6.591 6.353 -5.776 1.00 0.00 C ATOM 0 H VAL A 66 4.417 8.312 -5.253 1.00 0.00 H new ATOM 0 HA VAL A 66 4.806 5.817 -3.889 1.00 0.00 H new ATOM 0 HB VAL A 66 6.588 8.160 -4.634 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.520 6.813 -3.926 1.00 0.00 H new ATOM 0 HG12 VAL A 66 7.460 7.229 -2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 66 7.416 5.591 -3.253 1.00 0.00 H new ATOM 0 HG21 VAL A 66 7.590 6.512 -6.182 1.00 0.00 H new ATOM 0 HG22 VAL A 66 6.431 5.287 -5.614 1.00 0.00 H new ATOM 0 HG23 VAL A 66 5.849 6.728 -6.481 1.00 0.00 H new ATOM 375 N PRO A 67 5.205 8.658 -2.146 1.00 0.00 N ATOM 376 CA PRO A 67 5.197 9.198 -0.783 1.00 0.00 C ATOM 377 C PRO A 67 3.966 8.758 0.001 1.00 0.00 C ATOM 378 O PRO A 67 4.010 8.627 1.224 1.00 0.00 O ATOM 379 CB PRO A 67 5.197 10.723 -0.982 1.00 0.00 C ATOM 380 CG PRO A 67 4.936 10.942 -2.435 1.00 0.00 C ATOM 381 CD PRO A 67 5.432 9.714 -3.141 1.00 0.00 C ATOM 0 HA PRO A 67 6.049 8.842 -0.204 1.00 0.00 H new ATOM 0 HB2 PRO A 67 4.429 11.197 -0.371 1.00 0.00 H new ATOM 0 HB3 PRO A 67 6.153 11.156 -0.686 1.00 0.00 H new ATOM 0 HG2 PRO A 67 3.873 11.095 -2.621 1.00 0.00 H new ATOM 0 HG3 PRO A 67 5.453 11.832 -2.793 1.00 0.00 H new ATOM 0 HD2 PRO A 67 4.882 9.527 -4.063 1.00 0.00 H new ATOM 0 HD3 PRO A 67 6.485 9.798 -3.409 1.00 0.00 H new ATOM 389 N MET A 68 2.871 8.518 -0.713 1.00 0.00 N ATOM 390 CA MET A 68 1.631 8.078 -0.084 1.00 0.00 C ATOM 391 C MET A 68 1.692 6.584 0.208 1.00 0.00 C ATOM 392 O MET A 68 1.237 6.123 1.255 1.00 0.00 O ATOM 393 CB MET A 68 0.435 8.389 -0.986 1.00 0.00 C ATOM 394 CG MET A 68 -0.194 9.746 -0.713 1.00 0.00 C ATOM 395 SD MET A 68 -0.612 10.637 -2.225 1.00 0.00 S ATOM 396 CE MET A 68 -2.157 9.847 -2.668 1.00 0.00 C ATOM 0 H MET A 68 2.817 8.621 -1.726 1.00 0.00 H new ATOM 0 HA MET A 68 1.508 8.617 0.855 1.00 0.00 H new ATOM 0 HB2 MET A 68 0.755 8.349 -2.027 1.00 0.00 H new ATOM 0 HB3 MET A 68 -0.320 7.614 -0.854 1.00 0.00 H new ATOM 0 HG2 MET A 68 -1.095 9.610 -0.115 1.00 0.00 H new ATOM 0 HG3 MET A 68 0.494 10.348 -0.120 1.00 0.00 H new ATOM 0 HE1 MET A 68 -2.116 9.525 -3.709 1.00 0.00 H new ATOM 0 HE2 MET A 68 -2.320 8.981 -2.027 1.00 0.00 H new ATOM 0 HE3 MET A 68 -2.977 10.553 -2.539 1.00 0.00 H new ATOM 406 N LEU A 69 2.272 5.837 -0.725 1.00 0.00 N ATOM 407 CA LEU A 69 2.417 4.394 -0.578 1.00 0.00 C ATOM 408 C LEU A 69 3.267 4.064 0.644 1.00 0.00 C ATOM 409 O LEU A 69 2.942 3.161 1.413 1.00 0.00 O ATOM 410 CB LEU A 69 3.048 3.805 -1.837 1.00 0.00 C ATOM 411 CG LEU A 69 2.063 3.477 -2.960 1.00 0.00 C ATOM 412 CD1 LEU A 69 2.755 3.542 -4.313 1.00 0.00 C ATOM 413 CD2 LEU A 69 1.443 2.105 -2.740 1.00 0.00 C ATOM 0 H LEU A 69 2.651 6.210 -1.595 1.00 0.00 H new ATOM 0 HA LEU A 69 1.429 3.955 -0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 69 3.789 4.508 -2.217 1.00 0.00 H new ATOM 0 HB3 LEU A 69 3.583 2.895 -1.566 1.00 0.00 H new ATOM 0 HG LEU A 69 1.266 4.220 -2.948 1.00 0.00 H new ATOM 0 HD11 LEU A 69 2.039 3.306 -5.100 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.150 4.545 -4.472 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.573 2.822 -4.338 1.00 0.00 H new ATOM 0 HD21 LEU A 69 0.745 1.887 -3.548 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.228 1.349 -2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.911 2.094 -1.788 1.00 0.00 H new ATOM 425 N LYS A 70 4.354 4.810 0.819 1.00 0.00 N ATOM 426 CA LYS A 70 5.250 4.606 1.953 1.00 0.00 C ATOM 427 C LYS A 70 4.473 4.606 3.266 1.00 0.00 C ATOM 428 O LYS A 70 4.826 3.899 4.210 1.00 0.00 O ATOM 429 CB LYS A 70 6.327 5.694 1.980 1.00 0.00 C ATOM 430 CG LYS A 70 7.743 5.146 2.043 1.00 0.00 C ATOM 431 CD LYS A 70 8.315 4.921 0.653 1.00 0.00 C ATOM 432 CE LYS A 70 9.172 6.095 0.206 1.00 0.00 C ATOM 433 NZ LYS A 70 8.355 7.314 -0.046 1.00 0.00 N ATOM 0 H LYS A 70 4.636 5.562 0.190 1.00 0.00 H new ATOM 0 HA LYS A 70 5.730 3.634 1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 70 6.226 6.316 1.090 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.158 6.340 2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.379 5.841 2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 70 7.747 4.206 2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 70 8.913 4.010 0.648 1.00 0.00 H new ATOM 0 HD3 LYS A 70 7.501 4.772 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 70 9.920 6.310 0.969 1.00 0.00 H new ATOM 0 HE3 LYS A 70 9.712 5.826 -0.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 8.858 7.939 -0.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 7.440 7.040 -0.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 8.195 7.816 0.851 1.00 0.00 H new ATOM 447 N GLU A 71 3.411 5.406 3.316 1.00 0.00 N ATOM 448 CA GLU A 71 2.578 5.503 4.509 1.00 0.00 C ATOM 449 C GLU A 71 2.051 4.133 4.922 1.00 0.00 C ATOM 450 O GLU A 71 2.208 3.719 6.071 1.00 0.00 O ATOM 451 CB GLU A 71 1.410 6.460 4.265 1.00 0.00 C ATOM 452 CG GLU A 71 0.888 7.119 5.531 1.00 0.00 C ATOM 453 CD GLU A 71 1.774 8.255 6.003 1.00 0.00 C ATOM 454 OE1 GLU A 71 2.974 8.011 6.249 1.00 0.00 O ATOM 455 OE2 GLU A 71 1.267 9.390 6.127 1.00 0.00 O ATOM 0 H GLU A 71 3.107 5.997 2.542 1.00 0.00 H new ATOM 0 HA GLU A 71 3.195 5.892 5.319 1.00 0.00 H new ATOM 0 HB2 GLU A 71 1.726 7.234 3.566 1.00 0.00 H new ATOM 0 HB3 GLU A 71 0.597 5.913 3.788 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -0.118 7.498 5.351 1.00 0.00 H new ATOM 0 HG3 GLU A 71 0.810 6.371 6.320 1.00 0.00 H new ATOM 462 N ALA A 72 1.431 3.429 3.979 1.00 0.00 N ATOM 463 CA ALA A 72 0.890 2.103 4.255 1.00 0.00 C ATOM 464 C ALA A 72 1.983 1.170 4.756 1.00 0.00 C ATOM 465 O ALA A 72 1.851 0.553 5.812 1.00 0.00 O ATOM 466 CB ALA A 72 0.231 1.531 3.010 1.00 0.00 C ATOM 0 H ALA A 72 1.291 3.753 3.022 1.00 0.00 H new ATOM 0 HA ALA A 72 0.136 2.195 5.036 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.168 0.541 3.232 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -0.580 2.187 2.694 1.00 0.00 H new ATOM 0 HB3 ALA A 72 0.968 1.454 2.211 1.00 0.00 H new ATOM 472 N CYS A 73 3.069 1.080 3.996 1.00 0.00 N ATOM 473 CA CYS A 73 4.189 0.230 4.373 1.00 0.00 C ATOM 474 C CYS A 73 4.757 0.667 5.718 1.00 0.00 C ATOM 475 O CYS A 73 5.212 -0.158 6.508 1.00 0.00 O ATOM 476 CB CYS A 73 5.276 0.272 3.299 1.00 0.00 C ATOM 477 SG CYS A 73 5.146 -1.055 2.079 1.00 0.00 S ATOM 0 H CYS A 73 3.196 1.584 3.118 1.00 0.00 H new ATOM 0 HA CYS A 73 3.830 -0.795 4.463 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.229 1.232 2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 73 6.252 0.216 3.781 1.00 0.00 H new ATOM 0 HG CYS A 73 6.289 -1.665 1.978 1.00 0.00 H new ATOM 483 N ARG A 74 4.713 1.970 5.978 1.00 0.00 N ATOM 484 CA ARG A 74 5.208 2.511 7.237 1.00 0.00 C ATOM 485 C ARG A 74 4.393 1.959 8.400 1.00 0.00 C ATOM 486 O ARG A 74 4.930 1.667 9.469 1.00 0.00 O ATOM 487 CB ARG A 74 5.144 4.040 7.224 1.00 0.00 C ATOM 488 CG ARG A 74 6.469 4.700 6.877 1.00 0.00 C ATOM 489 CD ARG A 74 7.511 4.466 7.959 1.00 0.00 C ATOM 490 NE ARG A 74 8.766 3.955 7.409 1.00 0.00 N ATOM 491 CZ ARG A 74 9.922 3.965 8.068 1.00 0.00 C ATOM 492 NH1 ARG A 74 9.989 4.458 9.299 1.00 0.00 N ATOM 493 NH2 ARG A 74 11.016 3.481 7.495 1.00 0.00 N ATOM 0 H ARG A 74 4.340 2.668 5.335 1.00 0.00 H new ATOM 0 HA ARG A 74 6.248 2.210 7.361 1.00 0.00 H new ATOM 0 HB2 ARG A 74 4.389 4.358 6.504 1.00 0.00 H new ATOM 0 HB3 ARG A 74 4.818 4.390 8.203 1.00 0.00 H new ATOM 0 HG2 ARG A 74 6.834 4.307 5.928 1.00 0.00 H new ATOM 0 HG3 ARG A 74 6.318 5.771 6.742 1.00 0.00 H new ATOM 0 HD2 ARG A 74 7.701 5.400 8.488 1.00 0.00 H new ATOM 0 HD3 ARG A 74 7.121 3.759 8.691 1.00 0.00 H new ATOM 0 HE ARG A 74 8.755 3.568 6.465 1.00 0.00 H new ATOM 0 HH11 ARG A 74 9.151 4.832 9.745 1.00 0.00 H new ATOM 0 HH12 ARG A 74 10.878 4.463 9.799 1.00 0.00 H new ATOM 0 HH21 ARG A 74 10.971 3.101 6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 74 11.902 3.489 8.000 1.00 0.00 H new ATOM 507 N ALA A 75 3.090 1.812 8.176 1.00 0.00 N ATOM 508 CA ALA A 75 2.190 1.285 9.194 1.00 0.00 C ATOM 509 C ALA A 75 2.225 -0.239 9.208 1.00 0.00 C ATOM 510 O ALA A 75 1.963 -0.867 10.234 1.00 0.00 O ATOM 511 CB ALA A 75 0.772 1.782 8.955 1.00 0.00 C ATOM 0 H ALA A 75 2.634 2.052 7.296 1.00 0.00 H new ATOM 0 HA ALA A 75 2.525 1.643 10.167 1.00 0.00 H new ATOM 0 HB1 ALA A 75 0.111 1.380 9.723 1.00 0.00 H new ATOM 0 HB2 ALA A 75 0.756 2.871 8.996 1.00 0.00 H new ATOM 0 HB3 ALA A 75 0.431 1.451 7.974 1.00 0.00 H new ATOM 517 N TYR A 76 2.551 -0.828 8.060 1.00 0.00 N ATOM 518 CA TYR A 76 2.623 -2.280 7.939 1.00 0.00 C ATOM 519 C TYR A 76 3.971 -2.799 8.431 1.00 0.00 C ATOM 520 O TYR A 76 4.069 -3.914 8.945 1.00 0.00 O ATOM 521 CB TYR A 76 2.408 -2.702 6.484 1.00 0.00 C ATOM 522 CG TYR A 76 0.960 -2.956 6.132 1.00 0.00 C ATOM 523 CD1 TYR A 76 -0.041 -2.093 6.560 1.00 0.00 C ATOM 524 CD2 TYR A 76 0.594 -4.058 5.371 1.00 0.00 C ATOM 525 CE1 TYR A 76 -1.365 -2.322 6.239 1.00 0.00 C ATOM 526 CE2 TYR A 76 -0.728 -4.294 5.045 1.00 0.00 C ATOM 527 CZ TYR A 76 -1.703 -3.423 5.482 1.00 0.00 C ATOM 528 OH TYR A 76 -3.021 -3.654 5.160 1.00 0.00 O ATOM 0 H TYR A 76 2.769 -0.322 7.202 1.00 0.00 H new ATOM 0 HA TYR A 76 1.836 -2.711 8.558 1.00 0.00 H new ATOM 0 HB2 TYR A 76 2.801 -1.925 5.828 1.00 0.00 H new ATOM 0 HB3 TYR A 76 2.984 -3.606 6.288 1.00 0.00 H new ATOM 0 HD1 TYR A 76 0.220 -1.229 7.153 1.00 0.00 H new ATOM 0 HD2 TYR A 76 1.356 -4.743 5.028 1.00 0.00 H new ATOM 0 HE1 TYR A 76 -2.131 -1.642 6.580 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -0.996 -5.156 4.451 1.00 0.00 H new ATOM 0 HH TYR A 76 -3.071 -4.118 4.298 1.00 0.00 H new ATOM 538 N GLY A 77 5.008 -1.983 8.271 1.00 0.00 N ATOM 539 CA GLY A 77 6.338 -2.374 8.705 1.00 0.00 C ATOM 540 C GLY A 77 7.123 -3.093 7.622 1.00 0.00 C ATOM 541 O GLY A 77 8.144 -3.719 7.903 1.00 0.00 O ATOM 0 H GLY A 77 4.951 -1.057 7.848 1.00 0.00 H new ATOM 0 HA2 GLY A 77 6.888 -1.487 9.018 1.00 0.00 H new ATOM 0 HA3 GLY A 77 6.255 -3.022 9.578 1.00 0.00 H new ATOM 545 N LEU A 78 6.647 -3.006 6.383 1.00 0.00 N ATOM 546 CA LEU A 78 7.315 -3.657 5.261 1.00 0.00 C ATOM 547 C LEU A 78 8.476 -2.810 4.746 1.00 0.00 C ATOM 548 O LEU A 78 8.607 -1.637 5.095 1.00 0.00 O ATOM 549 CB LEU A 78 6.320 -3.919 4.131 1.00 0.00 C ATOM 550 CG LEU A 78 4.988 -4.528 4.570 1.00 0.00 C ATOM 551 CD1 LEU A 78 3.878 -4.134 3.609 1.00 0.00 C ATOM 552 CD2 LEU A 78 5.101 -6.042 4.667 1.00 0.00 C ATOM 0 H LEU A 78 5.803 -2.492 6.131 1.00 0.00 H new ATOM 0 HA LEU A 78 7.714 -4.608 5.614 1.00 0.00 H new ATOM 0 HB2 LEU A 78 6.120 -2.978 3.618 1.00 0.00 H new ATOM 0 HB3 LEU A 78 6.785 -4.586 3.405 1.00 0.00 H new ATOM 0 HG LEU A 78 4.740 -4.138 5.557 1.00 0.00 H new ATOM 0 HD11 LEU A 78 2.938 -4.577 3.938 1.00 0.00 H new ATOM 0 HD12 LEU A 78 3.781 -3.048 3.591 1.00 0.00 H new ATOM 0 HD13 LEU A 78 4.118 -4.494 2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 78 4.144 -6.459 4.981 1.00 0.00 H new ATOM 0 HD22 LEU A 78 5.373 -6.450 3.693 1.00 0.00 H new ATOM 0 HD23 LEU A 78 5.867 -6.304 5.397 1.00 0.00 H new ATOM 564 N LYS A 79 9.313 -3.416 3.909 1.00 0.00 N ATOM 565 CA LYS A 79 10.462 -2.725 3.337 1.00 0.00 C ATOM 566 C LYS A 79 10.162 -2.270 1.913 1.00 0.00 C ATOM 567 O LYS A 79 10.630 -2.870 0.945 1.00 0.00 O ATOM 568 CB LYS A 79 11.691 -3.637 3.348 1.00 0.00 C ATOM 569 CG LYS A 79 12.998 -2.893 3.567 1.00 0.00 C ATOM 570 CD LYS A 79 13.514 -2.280 2.276 1.00 0.00 C ATOM 571 CE LYS A 79 14.074 -0.885 2.506 1.00 0.00 C ATOM 572 NZ LYS A 79 15.149 -0.551 1.532 1.00 0.00 N ATOM 0 H LYS A 79 9.216 -4.387 3.612 1.00 0.00 H new ATOM 0 HA LYS A 79 10.669 -1.845 3.946 1.00 0.00 H new ATOM 0 HB2 LYS A 79 11.572 -4.384 4.133 1.00 0.00 H new ATOM 0 HB3 LYS A 79 11.743 -4.175 2.401 1.00 0.00 H new ATOM 0 HG2 LYS A 79 12.851 -2.109 4.310 1.00 0.00 H new ATOM 0 HG3 LYS A 79 13.744 -3.578 3.969 1.00 0.00 H new ATOM 0 HD2 LYS A 79 14.289 -2.919 1.853 1.00 0.00 H new ATOM 0 HD3 LYS A 79 12.706 -2.233 1.546 1.00 0.00 H new ATOM 0 HE2 LYS A 79 13.270 -0.153 2.425 1.00 0.00 H new ATOM 0 HE3 LYS A 79 14.468 -0.815 3.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 15.504 0.408 1.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 15.928 -1.234 1.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 14.767 -0.593 0.566 1.00 0.00 H new ATOM 586 N SER A 80 9.373 -1.209 1.794 1.00 0.00 N ATOM 587 CA SER A 80 9.001 -0.673 0.489 1.00 0.00 C ATOM 588 C SER A 80 10.155 0.106 -0.134 1.00 0.00 C ATOM 589 O SER A 80 11.286 0.054 0.351 1.00 0.00 O ATOM 590 CB SER A 80 7.775 0.233 0.621 1.00 0.00 C ATOM 591 OG SER A 80 6.714 -0.225 -0.195 1.00 0.00 O ATOM 0 H SER A 80 8.978 -0.702 2.586 1.00 0.00 H new ATOM 0 HA SER A 80 8.761 -1.512 -0.164 1.00 0.00 H new ATOM 0 HB2 SER A 80 7.451 0.263 1.661 1.00 0.00 H new ATOM 0 HB3 SER A 80 8.040 1.252 0.340 1.00 0.00 H new ATOM 0 HG SER A 80 5.955 -0.481 0.369 1.00 0.00 H new ATOM 597 N GLY A 81 9.862 0.826 -1.214 1.00 0.00 N ATOM 598 CA GLY A 81 10.888 1.604 -1.884 1.00 0.00 C ATOM 599 C GLY A 81 10.375 2.946 -2.366 1.00 0.00 C ATOM 600 O GLY A 81 9.916 3.765 -1.570 1.00 0.00 O ATOM 0 H GLY A 81 8.935 0.884 -1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 81 11.724 1.761 -1.202 1.00 0.00 H new ATOM 0 HA3 GLY A 81 11.272 1.039 -2.733 1.00 0.00 H new ATOM 604 N LEU A 82 10.455 3.174 -3.673 1.00 0.00 N ATOM 605 CA LEU A 82 9.996 4.432 -4.255 1.00 0.00 C ATOM 606 C LEU A 82 9.616 4.274 -5.729 1.00 0.00 C ATOM 607 O LEU A 82 9.394 5.264 -6.426 1.00 0.00 O ATOM 608 CB LEU A 82 11.079 5.502 -4.112 1.00 0.00 C ATOM 609 CG LEU A 82 12.494 5.041 -4.468 1.00 0.00 C ATOM 610 CD1 LEU A 82 12.782 5.294 -5.939 1.00 0.00 C ATOM 611 CD2 LEU A 82 13.520 5.745 -3.593 1.00 0.00 C ATOM 0 H LEU A 82 10.832 2.508 -4.347 1.00 0.00 H new ATOM 0 HA LEU A 82 9.102 4.738 -3.711 1.00 0.00 H new ATOM 0 HB2 LEU A 82 10.818 6.349 -4.747 1.00 0.00 H new ATOM 0 HB3 LEU A 82 11.079 5.863 -3.083 1.00 0.00 H new ATOM 0 HG LEU A 82 12.564 3.969 -4.284 1.00 0.00 H new ATOM 0 HD11 LEU A 82 13.793 4.960 -6.175 1.00 0.00 H new ATOM 0 HD12 LEU A 82 12.066 4.744 -6.550 1.00 0.00 H new ATOM 0 HD13 LEU A 82 12.694 6.360 -6.149 1.00 0.00 H new ATOM 0 HD21 LEU A 82 14.521 5.405 -3.860 1.00 0.00 H new ATOM 0 HD22 LEU A 82 13.450 6.822 -3.745 1.00 0.00 H new ATOM 0 HD23 LEU A 82 13.325 5.513 -2.546 1.00 0.00 H new ATOM 623 N LYS A 83 9.527 3.030 -6.201 1.00 0.00 N ATOM 624 CA LYS A 83 9.157 2.766 -7.587 1.00 0.00 C ATOM 625 C LYS A 83 7.638 2.732 -7.754 1.00 0.00 C ATOM 626 O LYS A 83 7.132 2.385 -8.822 1.00 0.00 O ATOM 627 CB LYS A 83 9.760 1.440 -8.053 1.00 0.00 C ATOM 628 CG LYS A 83 9.762 1.270 -9.564 1.00 0.00 C ATOM 629 CD LYS A 83 10.511 2.400 -10.251 1.00 0.00 C ATOM 630 CE LYS A 83 11.127 1.943 -11.564 1.00 0.00 C ATOM 631 NZ LYS A 83 10.170 2.063 -12.698 1.00 0.00 N ATOM 0 H LYS A 83 9.706 2.194 -5.645 1.00 0.00 H new ATOM 0 HA LYS A 83 9.552 3.576 -8.200 1.00 0.00 H new ATOM 0 HB2 LYS A 83 10.784 1.367 -7.686 1.00 0.00 H new ATOM 0 HB3 LYS A 83 9.201 0.619 -7.604 1.00 0.00 H new ATOM 0 HG2 LYS A 83 10.222 0.317 -9.823 1.00 0.00 H new ATOM 0 HG3 LYS A 83 8.735 1.238 -9.929 1.00 0.00 H new ATOM 0 HD2 LYS A 83 9.829 3.230 -10.437 1.00 0.00 H new ATOM 0 HD3 LYS A 83 11.294 2.773 -9.591 1.00 0.00 H new ATOM 0 HE2 LYS A 83 12.016 2.538 -11.775 1.00 0.00 H new ATOM 0 HE3 LYS A 83 11.452 0.907 -11.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 10.628 1.742 -13.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 9.333 1.475 -12.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 9.879 3.056 -12.803 1.00 0.00 H new ATOM 645 N LYS A 84 6.914 3.082 -6.691 1.00 0.00 N ATOM 646 CA LYS A 84 5.455 3.081 -6.716 1.00 0.00 C ATOM 647 C LYS A 84 4.922 1.653 -6.788 1.00 0.00 C ATOM 648 O LYS A 84 4.466 1.101 -5.787 1.00 0.00 O ATOM 649 CB LYS A 84 4.930 3.908 -7.895 1.00 0.00 C ATOM 650 CG LYS A 84 3.428 4.140 -7.849 1.00 0.00 C ATOM 651 CD LYS A 84 2.781 3.892 -9.203 1.00 0.00 C ATOM 652 CE LYS A 84 3.082 5.019 -10.178 1.00 0.00 C ATOM 653 NZ LYS A 84 2.000 6.043 -10.196 1.00 0.00 N ATOM 0 H LYS A 84 7.318 3.370 -5.800 1.00 0.00 H new ATOM 0 HA LYS A 84 5.099 3.538 -5.793 1.00 0.00 H new ATOM 0 HB2 LYS A 84 5.439 4.872 -7.908 1.00 0.00 H new ATOM 0 HB3 LYS A 84 5.183 3.401 -8.826 1.00 0.00 H new ATOM 0 HG2 LYS A 84 2.980 3.481 -7.105 1.00 0.00 H new ATOM 0 HG3 LYS A 84 3.227 5.163 -7.531 1.00 0.00 H new ATOM 0 HD2 LYS A 84 3.142 2.949 -9.613 1.00 0.00 H new ATOM 0 HD3 LYS A 84 1.702 3.794 -9.080 1.00 0.00 H new ATOM 0 HE2 LYS A 84 4.025 5.492 -9.905 1.00 0.00 H new ATOM 0 HE3 LYS A 84 3.209 4.608 -11.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 2.244 6.794 -10.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 1.105 5.597 -10.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 1.895 6.454 -9.246 1.00 0.00 H new ATOM 667 N GLN A 85 4.989 1.054 -7.974 1.00 0.00 N ATOM 668 CA GLN A 85 4.521 -0.314 -8.170 1.00 0.00 C ATOM 669 C GLN A 85 5.114 -1.255 -7.123 1.00 0.00 C ATOM 670 O GLN A 85 4.453 -2.186 -6.664 1.00 0.00 O ATOM 671 CB GLN A 85 4.882 -0.803 -9.572 1.00 0.00 C ATOM 672 CG GLN A 85 3.964 -1.897 -10.090 1.00 0.00 C ATOM 673 CD GLN A 85 4.031 -2.049 -11.597 1.00 0.00 C ATOM 674 OE1 GLN A 85 5.018 -2.546 -12.139 1.00 0.00 O ATOM 675 NE2 GLN A 85 2.978 -1.620 -12.282 1.00 0.00 N ATOM 0 H GLN A 85 5.363 1.495 -8.814 1.00 0.00 H new ATOM 0 HA GLN A 85 3.437 -0.316 -8.058 1.00 0.00 H new ATOM 0 HB2 GLN A 85 4.852 0.041 -10.261 1.00 0.00 H new ATOM 0 HB3 GLN A 85 5.907 -1.173 -9.566 1.00 0.00 H new ATOM 0 HG2 GLN A 85 4.232 -2.844 -9.621 1.00 0.00 H new ATOM 0 HG3 GLN A 85 2.938 -1.675 -9.796 1.00 0.00 H new ATOM 0 HE21 GLN A 85 2.181 -1.214 -11.791 1.00 0.00 H new ATOM 0 HE22 GLN A 85 2.966 -1.696 -13.299 1.00 0.00 H new ATOM 684 N GLU A 86 6.367 -1.006 -6.754 1.00 0.00 N ATOM 685 CA GLU A 86 7.052 -1.833 -5.766 1.00 0.00 C ATOM 686 C GLU A 86 6.346 -1.773 -4.418 1.00 0.00 C ATOM 687 O GLU A 86 6.242 -2.780 -3.718 1.00 0.00 O ATOM 688 CB GLU A 86 8.508 -1.387 -5.614 1.00 0.00 C ATOM 689 CG GLU A 86 9.432 -2.489 -5.122 1.00 0.00 C ATOM 690 CD GLU A 86 10.799 -1.969 -4.724 1.00 0.00 C ATOM 691 OE1 GLU A 86 11.264 -0.987 -5.340 1.00 0.00 O ATOM 692 OE2 GLU A 86 11.405 -2.544 -3.795 1.00 0.00 O ATOM 0 H GLU A 86 6.928 -0.239 -7.124 1.00 0.00 H new ATOM 0 HA GLU A 86 7.031 -2.864 -6.119 1.00 0.00 H new ATOM 0 HB2 GLU A 86 8.870 -1.022 -6.575 1.00 0.00 H new ATOM 0 HB3 GLU A 86 8.552 -0.549 -4.918 1.00 0.00 H new ATOM 0 HG2 GLU A 86 8.974 -2.988 -4.268 1.00 0.00 H new ATOM 0 HG3 GLU A 86 9.546 -3.239 -5.905 1.00 0.00 H new ATOM 699 N LEU A 87 5.852 -0.592 -4.060 1.00 0.00 N ATOM 700 CA LEU A 87 5.148 -0.420 -2.796 1.00 0.00 C ATOM 701 C LEU A 87 3.911 -1.304 -2.770 1.00 0.00 C ATOM 702 O LEU A 87 3.622 -1.957 -1.767 1.00 0.00 O ATOM 703 CB LEU A 87 4.763 1.050 -2.593 1.00 0.00 C ATOM 704 CG LEU A 87 5.919 1.983 -2.211 1.00 0.00 C ATOM 705 CD1 LEU A 87 5.916 3.232 -3.083 1.00 0.00 C ATOM 706 CD2 LEU A 87 5.840 2.361 -0.740 1.00 0.00 C ATOM 0 H LEU A 87 5.926 0.255 -4.624 1.00 0.00 H new ATOM 0 HA LEU A 87 5.808 -0.715 -1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 87 4.308 1.420 -3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 87 4.001 1.105 -1.815 1.00 0.00 H new ATOM 0 HG LEU A 87 6.855 1.450 -2.380 1.00 0.00 H new ATOM 0 HD11 LEU A 87 6.744 3.879 -2.794 1.00 0.00 H new ATOM 0 HD12 LEU A 87 6.026 2.946 -4.129 1.00 0.00 H new ATOM 0 HD13 LEU A 87 4.975 3.766 -2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 87 6.669 3.023 -0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 87 4.897 2.871 -0.546 1.00 0.00 H new ATOM 0 HD23 LEU A 87 5.898 1.460 -0.129 1.00 0.00 H new ATOM 718 N LEU A 88 3.197 -1.341 -3.890 1.00 0.00 N ATOM 719 CA LEU A 88 2.006 -2.171 -4.006 1.00 0.00 C ATOM 720 C LEU A 88 2.318 -3.605 -3.597 1.00 0.00 C ATOM 721 O LEU A 88 1.660 -4.171 -2.725 1.00 0.00 O ATOM 722 CB LEU A 88 1.469 -2.142 -5.437 1.00 0.00 C ATOM 723 CG LEU A 88 0.447 -1.043 -5.725 1.00 0.00 C ATOM 724 CD1 LEU A 88 1.105 0.328 -5.670 1.00 0.00 C ATOM 725 CD2 LEU A 88 -0.208 -1.271 -7.079 1.00 0.00 C ATOM 0 H LEU A 88 3.423 -0.806 -4.729 1.00 0.00 H new ATOM 0 HA LEU A 88 1.243 -1.771 -3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 88 2.309 -2.023 -6.121 1.00 0.00 H new ATOM 0 HB3 LEU A 88 1.013 -3.107 -5.657 1.00 0.00 H new ATOM 0 HG LEU A 88 -0.326 -1.080 -4.958 1.00 0.00 H new ATOM 0 HD11 LEU A 88 0.361 1.097 -5.878 1.00 0.00 H new ATOM 0 HD12 LEU A 88 1.527 0.490 -4.678 1.00 0.00 H new ATOM 0 HD13 LEU A 88 1.899 0.381 -6.415 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -0.933 -0.480 -7.270 1.00 0.00 H new ATOM 0 HD22 LEU A 88 0.554 -1.260 -7.858 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -0.715 -2.236 -7.080 1.00 0.00 H new ATOM 737 N GLU A 89 3.334 -4.186 -4.233 1.00 0.00 N ATOM 738 CA GLU A 89 3.743 -5.554 -3.935 1.00 0.00 C ATOM 739 C GLU A 89 3.930 -5.749 -2.436 1.00 0.00 C ATOM 740 O GLU A 89 3.353 -6.661 -1.846 1.00 0.00 O ATOM 741 CB GLU A 89 5.034 -5.901 -4.680 1.00 0.00 C ATOM 742 CG GLU A 89 4.813 -6.760 -5.914 1.00 0.00 C ATOM 743 CD GLU A 89 6.061 -6.892 -6.764 1.00 0.00 C ATOM 744 OE1 GLU A 89 6.372 -5.942 -7.513 1.00 0.00 O ATOM 745 OE2 GLU A 89 6.727 -7.946 -6.682 1.00 0.00 O ATOM 0 H GLU A 89 3.888 -3.729 -4.958 1.00 0.00 H new ATOM 0 HA GLU A 89 2.953 -6.225 -4.272 1.00 0.00 H new ATOM 0 HB2 GLU A 89 5.533 -4.978 -4.975 1.00 0.00 H new ATOM 0 HB3 GLU A 89 5.707 -6.423 -4.000 1.00 0.00 H new ATOM 0 HG2 GLU A 89 4.481 -7.752 -5.607 1.00 0.00 H new ATOM 0 HG3 GLU A 89 4.013 -6.327 -6.515 1.00 0.00 H new ATOM 752 N ALA A 90 4.727 -4.879 -1.819 1.00 0.00 N ATOM 753 CA ALA A 90 4.963 -4.962 -0.383 1.00 0.00 C ATOM 754 C ALA A 90 3.634 -5.031 0.355 1.00 0.00 C ATOM 755 O ALA A 90 3.453 -5.836 1.269 1.00 0.00 O ATOM 756 CB ALA A 90 5.780 -3.770 0.092 1.00 0.00 C ATOM 0 H ALA A 90 5.215 -4.116 -2.287 1.00 0.00 H new ATOM 0 HA ALA A 90 5.530 -5.868 -0.169 1.00 0.00 H new ATOM 0 HB1 ALA A 90 5.947 -3.848 1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 90 6.740 -3.758 -0.424 1.00 0.00 H new ATOM 0 HB3 ALA A 90 5.240 -2.849 -0.125 1.00 0.00 H new ATOM 762 N LEU A 91 2.701 -4.186 -0.069 1.00 0.00 N ATOM 763 CA LEU A 91 1.371 -4.147 0.523 1.00 0.00 C ATOM 764 C LEU A 91 0.617 -5.432 0.231 1.00 0.00 C ATOM 765 O LEU A 91 0.233 -6.165 1.142 1.00 0.00 O ATOM 766 CB LEU A 91 0.582 -2.966 -0.034 1.00 0.00 C ATOM 767 CG LEU A 91 0.792 -1.639 0.700 1.00 0.00 C ATOM 768 CD1 LEU A 91 1.592 -0.670 -0.159 1.00 0.00 C ATOM 769 CD2 LEU A 91 -0.546 -1.030 1.094 1.00 0.00 C ATOM 0 H LEU A 91 2.843 -3.516 -0.825 1.00 0.00 H new ATOM 0 HA LEU A 91 1.483 -4.036 1.602 1.00 0.00 H new ATOM 0 HB2 LEU A 91 0.852 -2.830 -1.081 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -0.479 -3.214 -0.008 1.00 0.00 H new ATOM 0 HG LEU A 91 1.360 -1.836 1.609 1.00 0.00 H new ATOM 0 HD11 LEU A 91 1.730 0.267 0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 91 2.565 -1.104 -0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 91 1.054 -0.478 -1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -0.377 -0.087 1.615 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -1.141 -0.849 0.199 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -1.079 -1.717 1.751 1.00 0.00 H new ATOM 781 N THR A 92 0.409 -5.696 -1.054 1.00 0.00 N ATOM 782 CA THR A 92 -0.298 -6.890 -1.486 1.00 0.00 C ATOM 783 C THR A 92 0.266 -8.123 -0.787 1.00 0.00 C ATOM 784 O THR A 92 -0.472 -8.899 -0.184 1.00 0.00 O ATOM 785 CB THR A 92 -0.190 -7.024 -3.007 1.00 0.00 C ATOM 786 OG1 THR A 92 -1.060 -6.110 -3.650 1.00 0.00 O ATOM 787 CG2 THR A 92 -0.519 -8.406 -3.524 1.00 0.00 C ATOM 0 H THR A 92 0.723 -5.095 -1.816 1.00 0.00 H new ATOM 0 HA THR A 92 -1.351 -6.806 -1.215 1.00 0.00 H new ATOM 0 HB THR A 92 0.855 -6.814 -3.236 1.00 0.00 H new ATOM 0 HG1 THR A 92 -0.977 -6.208 -4.622 1.00 0.00 H new ATOM 0 HG21 THR A 92 -0.420 -8.422 -4.609 1.00 0.00 H new ATOM 0 HG22 THR A 92 0.167 -9.131 -3.087 1.00 0.00 H new ATOM 0 HG23 THR A 92 -1.542 -8.663 -3.249 1.00 0.00 H new ATOM 795 N LYS A 93 1.582 -8.285 -0.864 1.00 0.00 N ATOM 796 CA LYS A 93 2.257 -9.409 -0.227 1.00 0.00 C ATOM 797 C LYS A 93 1.805 -9.574 1.224 1.00 0.00 C ATOM 798 O LYS A 93 1.720 -10.691 1.733 1.00 0.00 O ATOM 799 CB LYS A 93 3.774 -9.217 -0.282 1.00 0.00 C ATOM 800 CG LYS A 93 4.555 -10.517 -0.190 1.00 0.00 C ATOM 801 CD LYS A 93 4.637 -11.215 -1.538 1.00 0.00 C ATOM 802 CE LYS A 93 5.647 -12.351 -1.515 1.00 0.00 C ATOM 803 NZ LYS A 93 5.180 -13.493 -0.682 1.00 0.00 N ATOM 0 H LYS A 93 2.204 -7.650 -1.363 1.00 0.00 H new ATOM 0 HA LYS A 93 1.990 -10.314 -0.773 1.00 0.00 H new ATOM 0 HB2 LYS A 93 4.034 -8.711 -1.212 1.00 0.00 H new ATOM 0 HB3 LYS A 93 4.079 -8.561 0.534 1.00 0.00 H new ATOM 0 HG2 LYS A 93 5.561 -10.313 0.177 1.00 0.00 H new ATOM 0 HG3 LYS A 93 4.079 -11.178 0.535 1.00 0.00 H new ATOM 0 HD2 LYS A 93 3.655 -11.605 -1.808 1.00 0.00 H new ATOM 0 HD3 LYS A 93 4.916 -10.494 -2.306 1.00 0.00 H new ATOM 0 HE2 LYS A 93 5.829 -12.695 -2.533 1.00 0.00 H new ATOM 0 HE3 LYS A 93 6.597 -11.984 -1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 5.994 -13.930 -0.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 4.504 -13.150 0.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 4.715 -14.198 -1.289 1.00 0.00 H new ATOM 817 N HIS A 94 1.528 -8.452 1.889 1.00 0.00 N ATOM 818 CA HIS A 94 1.099 -8.480 3.284 1.00 0.00 C ATOM 819 C HIS A 94 -0.376 -8.857 3.420 1.00 0.00 C ATOM 820 O HIS A 94 -0.876 -9.027 4.532 1.00 0.00 O ATOM 821 CB HIS A 94 1.347 -7.123 3.944 1.00 0.00 C ATOM 822 CG HIS A 94 1.387 -7.189 5.439 1.00 0.00 C ATOM 823 ND1 HIS A 94 2.492 -7.617 6.145 1.00 0.00 N ATOM 824 CD2 HIS A 94 0.450 -6.878 6.366 1.00 0.00 C ATOM 825 CE1 HIS A 94 2.232 -7.567 7.439 1.00 0.00 C ATOM 826 NE2 HIS A 94 1.000 -7.122 7.600 1.00 0.00 N ATOM 0 H HIS A 94 1.593 -7.518 1.485 1.00 0.00 H new ATOM 0 HA HIS A 94 1.689 -9.245 3.788 1.00 0.00 H new ATOM 0 HB2 HIS A 94 2.291 -6.717 3.580 1.00 0.00 H new ATOM 0 HB3 HIS A 94 0.563 -6.430 3.639 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -0.545 -6.507 6.171 1.00 0.00 H new ATOM 0 HE1 HIS A 94 2.912 -7.843 8.231 1.00 0.00 H new ATOM 0 HE2 HIS A 94 0.532 -6.982 8.496 1.00 0.00 H new ATOM 835 N PHE A 95 -1.072 -8.988 2.294 1.00 0.00 N ATOM 836 CA PHE A 95 -2.486 -9.345 2.318 1.00 0.00 C ATOM 837 C PHE A 95 -2.860 -10.178 1.095 1.00 0.00 C ATOM 838 O PHE A 95 -4.006 -10.158 0.645 1.00 0.00 O ATOM 839 CB PHE A 95 -3.353 -8.085 2.382 1.00 0.00 C ATOM 840 CG PHE A 95 -4.213 -8.022 3.611 1.00 0.00 C ATOM 841 CD1 PHE A 95 -5.040 -9.081 3.948 1.00 0.00 C ATOM 842 CD2 PHE A 95 -4.188 -6.908 4.434 1.00 0.00 C ATOM 843 CE1 PHE A 95 -5.829 -9.029 5.081 1.00 0.00 C ATOM 844 CE2 PHE A 95 -4.974 -6.850 5.570 1.00 0.00 C ATOM 845 CZ PHE A 95 -5.795 -7.913 5.893 1.00 0.00 C ATOM 0 H PHE A 95 -0.683 -8.853 1.361 1.00 0.00 H new ATOM 0 HA PHE A 95 -2.668 -9.945 3.210 1.00 0.00 H new ATOM 0 HB2 PHE A 95 -2.709 -7.206 2.352 1.00 0.00 H new ATOM 0 HB3 PHE A 95 -3.990 -8.044 1.498 1.00 0.00 H new ATOM 0 HD1 PHE A 95 -5.068 -9.958 3.318 1.00 0.00 H new ATOM 0 HD2 PHE A 95 -3.547 -6.075 4.185 1.00 0.00 H new ATOM 0 HE1 PHE A 95 -6.471 -9.860 5.331 1.00 0.00 H new ATOM 0 HE2 PHE A 95 -4.946 -5.976 6.203 1.00 0.00 H new ATOM 0 HZ PHE A 95 -6.410 -7.871 6.780 1.00 0.00 H new ATOM 855 N GLN A 96 -1.887 -10.911 0.562 1.00 0.00 N ATOM 856 CA GLN A 96 -2.117 -11.751 -0.607 1.00 0.00 C ATOM 857 C GLN A 96 -2.945 -12.979 -0.240 1.00 0.00 C ATOM 858 O GLN A 96 -2.415 -13.969 0.264 1.00 0.00 O ATOM 859 CB GLN A 96 -0.785 -12.185 -1.221 1.00 0.00 C ATOM 860 CG GLN A 96 0.174 -12.808 -0.219 1.00 0.00 C ATOM 861 CD GLN A 96 0.889 -14.024 -0.774 1.00 0.00 C ATOM 862 OE1 GLN A 96 0.318 -14.796 -1.544 1.00 0.00 O ATOM 863 NE2 GLN A 96 2.146 -14.200 -0.385 1.00 0.00 N ATOM 0 H GLN A 96 -0.933 -10.940 0.921 1.00 0.00 H new ATOM 0 HA GLN A 96 -2.672 -11.165 -1.340 1.00 0.00 H new ATOM 0 HB2 GLN A 96 -0.979 -12.901 -2.019 1.00 0.00 H new ATOM 0 HB3 GLN A 96 -0.307 -11.319 -1.679 1.00 0.00 H new ATOM 0 HG2 GLN A 96 0.911 -12.064 0.083 1.00 0.00 H new ATOM 0 HG3 GLN A 96 -0.377 -13.093 0.677 1.00 0.00 H new ATOM 0 HE21 GLN A 96 2.580 -13.535 0.255 1.00 0.00 H new ATOM 0 HE22 GLN A 96 2.678 -15.001 -0.726 1.00 0.00 H new ATOM 872 N ASP A 97 -4.247 -12.907 -0.494 1.00 0.00 N ATOM 873 CA ASP A 97 -5.147 -14.013 -0.190 1.00 0.00 C ATOM 874 C ASP A 97 -5.156 -14.310 1.306 1.00 0.00 C ATOM 875 O ASP A 97 -4.275 -15.069 1.763 1.00 0.00 O ATOM 876 CB ASP A 97 -4.735 -15.263 -0.971 1.00 0.00 C ATOM 877 CG ASP A 97 -5.906 -15.909 -1.687 1.00 0.00 C ATOM 878 OD1 ASP A 97 -7.033 -15.852 -1.152 1.00 0.00 O ATOM 879 OD2 ASP A 97 -5.695 -16.471 -2.782 1.00 0.00 O ATOM 880 OXT ASP A 97 -6.043 -13.782 2.009 1.00 0.00 O ATOM 0 H ASP A 97 -4.703 -12.094 -0.910 1.00 0.00 H new ATOM 0 HA ASP A 97 -6.154 -13.724 -0.490 1.00 0.00 H new ATOM 0 HB2 ASP A 97 -3.969 -14.997 -1.699 1.00 0.00 H new ATOM 0 HB3 ASP A 97 -4.288 -15.984 -0.287 1.00 0.00 H new TER 885 ASP A 97