USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=16 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 65 THR OG1 : rot 180:sc= -1.1 USER MOD Set 1.2: A 68 MET CE :methyl -153:sc= -1.1 (180deg=-1.35) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot -40:sc= 0.0199 USER MOD Single : A 48 SER OG : rot 164:sc= 0.502 USER MOD Single : A 53 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0578) USER MOD Single : A 54 THR OG1 : rot 70:sc= 0.698 USER MOD Single : A 55 HIS : no HE2:sc= -7.37! C(o=-7.4!,f=-7.2!) USER MOD Single : A 57 SER OG : rot 73:sc= 0.0534 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.036 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 CYS SG : rot 59:sc= -2.38! USER MOD Single : A 76 TYR OH : rot -112:sc= -0.379 USER MOD Single : A 79 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0448) USER MOD Single : A 80 SER OG : rot 110:sc= -0.389 USER MOD Single : A 83 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 LYS NZ :NH3+ -173:sc= 0.756 (180deg=0.74) USER MOD Single : A 85 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.0078) USER MOD Single : A 92 THR OG1 : rot 180:sc= -1.46! USER MOD Single : A 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 HIS :FLIP no HD1:sc= -2.65 F(o=-3.5,f=-2.7) USER MOD Single : A 96 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 44 -11.062 5.763 8.824 1.00 0.00 N ATOM 2 CA LYS A 44 -9.744 6.451 8.817 1.00 0.00 C ATOM 3 C LYS A 44 -8.891 5.996 7.638 1.00 0.00 C ATOM 4 O LYS A 44 -8.388 4.872 7.620 1.00 0.00 O ATOM 5 CB LYS A 44 -9.028 6.145 10.134 1.00 0.00 C ATOM 6 CG LYS A 44 -9.836 6.517 11.367 1.00 0.00 C ATOM 7 CD LYS A 44 -8.938 6.993 12.497 1.00 0.00 C ATOM 8 CE LYS A 44 -9.492 6.594 13.855 1.00 0.00 C ATOM 9 NZ LYS A 44 -9.022 7.504 14.936 1.00 0.00 N ATOM 0 HA LYS A 44 -9.901 7.525 8.714 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.793 5.081 10.171 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.080 6.682 10.156 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.550 7.301 11.113 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -10.414 5.655 11.699 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -7.940 6.572 12.372 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -8.835 8.077 12.449 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.581 6.604 13.820 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.190 5.572 14.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.422 7.198 15.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.984 7.475 14.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -9.332 8.475 14.731 1.00 0.00 H new ATOM 23 N VAL A 45 -8.730 6.876 6.653 1.00 0.00 N ATOM 24 CA VAL A 45 -7.936 6.569 5.467 1.00 0.00 C ATOM 25 C VAL A 45 -6.432 6.688 5.737 1.00 0.00 C ATOM 26 O VAL A 45 -5.668 7.092 4.861 1.00 0.00 O ATOM 27 CB VAL A 45 -8.316 7.491 4.290 1.00 0.00 C ATOM 28 CG1 VAL A 45 -7.956 8.938 4.599 1.00 0.00 C ATOM 29 CG2 VAL A 45 -7.646 7.027 3.003 1.00 0.00 C ATOM 0 H VAL A 45 -9.140 7.810 6.653 1.00 0.00 H new ATOM 0 HA VAL A 45 -8.159 5.535 5.204 1.00 0.00 H new ATOM 0 HB VAL A 45 -9.395 7.435 4.148 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -8.233 9.570 3.755 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -8.494 9.265 5.489 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -6.883 9.017 4.774 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -7.928 7.691 2.186 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -6.563 7.046 3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -7.967 6.011 2.772 1.00 0.00 H new ATOM 39 N GLU A 46 -6.010 6.335 6.950 1.00 0.00 N ATOM 40 CA GLU A 46 -4.599 6.405 7.319 1.00 0.00 C ATOM 41 C GLU A 46 -3.809 5.219 6.761 1.00 0.00 C ATOM 42 O GLU A 46 -2.614 5.087 7.025 1.00 0.00 O ATOM 43 CB GLU A 46 -4.455 6.455 8.842 1.00 0.00 C ATOM 44 CG GLU A 46 -4.356 7.867 9.397 1.00 0.00 C ATOM 45 CD GLU A 46 -3.335 7.984 10.512 1.00 0.00 C ATOM 46 OE1 GLU A 46 -3.707 7.760 11.683 1.00 0.00 O ATOM 47 OE2 GLU A 46 -2.164 8.301 10.214 1.00 0.00 O ATOM 0 H GLU A 46 -6.624 5.999 7.692 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.189 7.316 6.884 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -5.310 5.954 9.296 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -3.566 5.896 9.133 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -4.090 8.552 8.592 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.333 8.177 9.769 1.00 0.00 H new ATOM 54 N TYR A 47 -4.477 4.356 5.996 1.00 0.00 N ATOM 55 CA TYR A 47 -3.828 3.184 5.414 1.00 0.00 C ATOM 56 C TYR A 47 -3.496 2.161 6.493 1.00 0.00 C ATOM 57 O TYR A 47 -2.366 1.681 6.586 1.00 0.00 O ATOM 58 CB TYR A 47 -2.558 3.588 4.660 1.00 0.00 C ATOM 59 CG TYR A 47 -2.761 4.749 3.713 1.00 0.00 C ATOM 60 CD1 TYR A 47 -3.759 4.717 2.747 1.00 0.00 C ATOM 61 CD2 TYR A 47 -1.955 5.878 3.785 1.00 0.00 C ATOM 62 CE1 TYR A 47 -3.947 5.776 1.879 1.00 0.00 C ATOM 63 CE2 TYR A 47 -2.137 6.942 2.922 1.00 0.00 C ATOM 64 CZ TYR A 47 -3.134 6.886 1.971 1.00 0.00 C ATOM 65 OH TYR A 47 -3.319 7.943 1.110 1.00 0.00 O ATOM 0 H TYR A 47 -5.466 4.447 5.766 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.522 2.730 4.707 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.784 3.850 5.382 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.191 2.730 4.097 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.399 3.850 2.673 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.173 5.925 4.528 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.727 5.734 1.133 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.502 7.813 2.992 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.515 7.603 0.212 1.00 0.00 H new ATOM 75 N SER A 48 -4.494 1.827 7.303 1.00 0.00 N ATOM 76 CA SER A 48 -4.317 0.855 8.373 1.00 0.00 C ATOM 77 C SER A 48 -4.173 -0.545 7.796 1.00 0.00 C ATOM 78 O SER A 48 -3.267 -1.289 8.165 1.00 0.00 O ATOM 79 CB SER A 48 -5.501 0.904 9.340 1.00 0.00 C ATOM 80 OG SER A 48 -6.685 0.431 8.722 1.00 0.00 O ATOM 0 H SER A 48 -5.435 2.216 7.238 1.00 0.00 H new ATOM 0 HA SER A 48 -3.408 1.106 8.920 1.00 0.00 H new ATOM 0 HB2 SER A 48 -5.281 0.300 10.220 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.651 1.927 9.685 1.00 0.00 H new ATOM 0 HG SER A 48 -7.355 0.231 9.409 1.00 0.00 H new ATOM 86 N GLU A 49 -5.077 -0.885 6.881 1.00 0.00 N ATOM 87 CA GLU A 49 -5.081 -2.184 6.225 1.00 0.00 C ATOM 88 C GLU A 49 -6.390 -2.398 5.473 1.00 0.00 C ATOM 89 O GLU A 49 -6.397 -2.901 4.352 1.00 0.00 O ATOM 90 CB GLU A 49 -4.888 -3.309 7.241 1.00 0.00 C ATOM 91 CG GLU A 49 -5.990 -3.385 8.285 1.00 0.00 C ATOM 92 CD GLU A 49 -5.513 -3.989 9.592 1.00 0.00 C ATOM 93 OE1 GLU A 49 -5.502 -5.233 9.702 1.00 0.00 O ATOM 94 OE2 GLU A 49 -5.150 -3.217 10.505 1.00 0.00 O ATOM 0 H GLU A 49 -5.827 -0.265 6.575 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.252 -2.202 5.518 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -4.835 -4.260 6.711 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.931 -3.171 7.745 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -6.378 -2.384 8.472 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.816 -3.979 7.894 1.00 0.00 H new ATOM 101 N GLU A 50 -7.498 -2.014 6.100 1.00 0.00 N ATOM 102 CA GLU A 50 -8.818 -2.164 5.490 1.00 0.00 C ATOM 103 C GLU A 50 -8.880 -1.477 4.133 1.00 0.00 C ATOM 104 O GLU A 50 -9.194 -2.110 3.125 1.00 0.00 O ATOM 105 CB GLU A 50 -9.899 -1.602 6.415 1.00 0.00 C ATOM 106 CG GLU A 50 -9.590 -0.208 6.942 1.00 0.00 C ATOM 107 CD GLU A 50 -9.986 -0.032 8.395 1.00 0.00 C ATOM 108 OE1 GLU A 50 -9.191 -0.415 9.278 1.00 0.00 O ATOM 109 OE2 GLU A 50 -11.092 0.489 8.649 1.00 0.00 O ATOM 0 H GLU A 50 -7.509 -1.596 7.031 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.998 -3.228 5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.847 -1.576 5.877 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.030 -2.279 7.259 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.523 -0.011 6.834 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.114 0.530 6.335 1.00 0.00 H new ATOM 116 N GLU A 51 -8.569 -0.186 4.104 1.00 0.00 N ATOM 117 CA GLU A 51 -8.585 0.558 2.855 1.00 0.00 C ATOM 118 C GLU A 51 -7.598 -0.066 1.883 1.00 0.00 C ATOM 119 O GLU A 51 -7.881 -0.210 0.695 1.00 0.00 O ATOM 120 CB GLU A 51 -8.233 2.027 3.098 1.00 0.00 C ATOM 121 CG GLU A 51 -8.954 2.987 2.164 1.00 0.00 C ATOM 122 CD GLU A 51 -9.924 3.895 2.895 1.00 0.00 C ATOM 123 OE1 GLU A 51 -9.646 4.245 4.061 1.00 0.00 O ATOM 124 OE2 GLU A 51 -10.961 4.257 2.301 1.00 0.00 O ATOM 0 H GLU A 51 -8.305 0.361 4.924 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.588 0.516 2.429 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -8.476 2.285 4.129 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.157 2.159 2.981 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.219 3.596 1.637 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -9.495 2.416 1.409 1.00 0.00 H new ATOM 131 N LEU A 52 -6.443 -0.457 2.411 1.00 0.00 N ATOM 132 CA LEU A 52 -5.413 -1.092 1.605 1.00 0.00 C ATOM 133 C LEU A 52 -5.947 -2.377 0.986 1.00 0.00 C ATOM 134 O LEU A 52 -5.852 -2.579 -0.224 1.00 0.00 O ATOM 135 CB LEU A 52 -4.178 -1.379 2.453 1.00 0.00 C ATOM 136 CG LEU A 52 -3.670 -0.179 3.247 1.00 0.00 C ATOM 137 CD1 LEU A 52 -2.637 -0.611 4.276 1.00 0.00 C ATOM 138 CD2 LEU A 52 -3.093 0.873 2.311 1.00 0.00 C ATOM 0 H LEU A 52 -6.199 -0.344 3.395 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.128 -0.413 0.802 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.408 -2.188 3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.379 -1.734 1.802 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.513 0.261 3.780 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.289 0.261 4.830 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.087 -1.324 4.967 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.793 -1.080 3.770 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.735 1.722 2.894 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.264 0.444 1.748 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.866 1.208 1.619 1.00 0.00 H new ATOM 150 N LYS A 53 -6.533 -3.238 1.820 1.00 0.00 N ATOM 151 CA LYS A 53 -7.104 -4.489 1.338 1.00 0.00 C ATOM 152 C LYS A 53 -8.070 -4.204 0.201 1.00 0.00 C ATOM 153 O LYS A 53 -7.996 -4.816 -0.864 1.00 0.00 O ATOM 154 CB LYS A 53 -7.830 -5.232 2.459 1.00 0.00 C ATOM 155 CG LYS A 53 -8.143 -6.679 2.116 1.00 0.00 C ATOM 156 CD LYS A 53 -8.488 -7.485 3.356 1.00 0.00 C ATOM 157 CE LYS A 53 -8.239 -8.969 3.144 1.00 0.00 C ATOM 158 NZ LYS A 53 -9.025 -9.507 2.000 1.00 0.00 N ATOM 0 H LYS A 53 -6.623 -3.090 2.825 1.00 0.00 H new ATOM 0 HA LYS A 53 -6.291 -5.122 0.981 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -7.218 -5.204 3.360 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -8.759 -4.711 2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.976 -6.715 1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -7.285 -7.129 1.616 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -7.892 -7.132 4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -9.534 -7.324 3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -7.177 -9.137 2.965 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -8.500 -9.514 4.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -8.961 -10.545 1.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -10.020 -9.222 2.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -8.643 -9.130 1.109 1.00 0.00 H new ATOM 172 N THR A 54 -8.964 -3.244 0.430 1.00 0.00 N ATOM 173 CA THR A 54 -9.929 -2.852 -0.588 1.00 0.00 C ATOM 174 C THR A 54 -9.190 -2.470 -1.861 1.00 0.00 C ATOM 175 O THR A 54 -9.574 -2.863 -2.963 1.00 0.00 O ATOM 176 CB THR A 54 -10.783 -1.681 -0.100 1.00 0.00 C ATOM 177 OG1 THR A 54 -11.185 -1.879 1.244 1.00 0.00 O ATOM 178 CG2 THR A 54 -12.033 -1.466 -0.926 1.00 0.00 C ATOM 0 H THR A 54 -9.038 -2.728 1.307 1.00 0.00 H new ATOM 0 HA THR A 54 -10.592 -3.693 -0.791 1.00 0.00 H new ATOM 0 HB THR A 54 -10.147 -0.801 -0.197 1.00 0.00 H new ATOM 0 HG1 THR A 54 -10.408 -1.788 1.835 1.00 0.00 H new ATOM 0 HG21 THR A 54 -12.593 -0.621 -0.526 1.00 0.00 H new ATOM 0 HG22 THR A 54 -11.755 -1.261 -1.960 1.00 0.00 H new ATOM 0 HG23 THR A 54 -12.653 -2.362 -0.888 1.00 0.00 H new ATOM 186 N HIS A 55 -8.105 -1.722 -1.689 1.00 0.00 N ATOM 187 CA HIS A 55 -7.276 -1.305 -2.807 1.00 0.00 C ATOM 188 C HIS A 55 -6.715 -2.531 -3.515 1.00 0.00 C ATOM 189 O HIS A 55 -6.813 -2.661 -4.735 1.00 0.00 O ATOM 190 CB HIS A 55 -6.136 -0.410 -2.318 1.00 0.00 C ATOM 191 CG HIS A 55 -6.595 0.735 -1.470 1.00 0.00 C ATOM 192 ND1 HIS A 55 -7.891 1.205 -1.478 1.00 0.00 N ATOM 193 CD2 HIS A 55 -5.922 1.507 -0.583 1.00 0.00 C ATOM 194 CE1 HIS A 55 -7.996 2.217 -0.634 1.00 0.00 C ATOM 195 NE2 HIS A 55 -6.816 2.419 -0.078 1.00 0.00 N ATOM 0 H HIS A 55 -7.781 -1.392 -0.780 1.00 0.00 H new ATOM 0 HA HIS A 55 -7.886 -0.736 -3.508 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -5.430 -1.014 -1.747 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -5.596 -0.019 -3.181 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -8.650 0.830 -2.047 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -4.878 1.421 -0.322 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -8.894 2.782 -0.434 1.00 0.00 H new ATOM 204 N ILE A 56 -6.136 -3.438 -2.729 1.00 0.00 N ATOM 205 CA ILE A 56 -5.569 -4.669 -3.267 1.00 0.00 C ATOM 206 C ILE A 56 -6.613 -5.447 -4.063 1.00 0.00 C ATOM 207 O ILE A 56 -6.348 -5.905 -5.175 1.00 0.00 O ATOM 208 CB ILE A 56 -4.997 -5.569 -2.148 1.00 0.00 C ATOM 209 CG1 ILE A 56 -3.944 -4.806 -1.342 1.00 0.00 C ATOM 210 CG2 ILE A 56 -4.399 -6.839 -2.736 1.00 0.00 C ATOM 211 CD1 ILE A 56 -3.720 -5.368 0.045 1.00 0.00 C ATOM 0 H ILE A 56 -6.048 -3.341 -1.717 1.00 0.00 H new ATOM 0 HA ILE A 56 -4.753 -4.381 -3.930 1.00 0.00 H new ATOM 0 HB ILE A 56 -5.811 -5.851 -1.480 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -3.000 -4.820 -1.887 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -4.248 -3.763 -1.258 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -4.001 -7.460 -1.933 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -5.171 -7.390 -3.272 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -3.595 -6.578 -3.424 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -2.961 -4.778 0.558 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.652 -5.329 0.608 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.385 -6.402 -0.031 1.00 0.00 H new ATOM 223 N SER A 57 -7.804 -5.589 -3.485 1.00 0.00 N ATOM 224 CA SER A 57 -8.895 -6.308 -4.137 1.00 0.00 C ATOM 225 C SER A 57 -9.165 -5.756 -5.534 1.00 0.00 C ATOM 226 O SER A 57 -8.823 -6.382 -6.538 1.00 0.00 O ATOM 227 CB SER A 57 -10.165 -6.223 -3.289 1.00 0.00 C ATOM 228 OG SER A 57 -10.026 -6.957 -2.085 1.00 0.00 O ATOM 0 H SER A 57 -8.038 -5.215 -2.565 1.00 0.00 H new ATOM 0 HA SER A 57 -8.597 -7.352 -4.235 1.00 0.00 H new ATOM 0 HB2 SER A 57 -10.383 -5.180 -3.059 1.00 0.00 H new ATOM 0 HB3 SER A 57 -11.012 -6.608 -3.857 1.00 0.00 H new ATOM 0 HG SER A 57 -9.421 -6.480 -1.479 1.00 0.00 H new ATOM 234 N LYS A 58 -9.788 -4.583 -5.589 1.00 0.00 N ATOM 235 CA LYS A 58 -10.113 -3.945 -6.861 1.00 0.00 C ATOM 236 C LYS A 58 -8.850 -3.632 -7.658 1.00 0.00 C ATOM 237 O LYS A 58 -8.539 -4.310 -8.637 1.00 0.00 O ATOM 238 CB LYS A 58 -10.911 -2.662 -6.621 1.00 0.00 C ATOM 239 CG LYS A 58 -12.249 -2.896 -5.938 1.00 0.00 C ATOM 240 CD LYS A 58 -13.030 -1.601 -5.784 1.00 0.00 C ATOM 241 CE LYS A 58 -14.164 -1.751 -4.784 1.00 0.00 C ATOM 242 NZ LYS A 58 -14.952 -0.496 -4.643 1.00 0.00 N ATOM 0 H LYS A 58 -10.078 -4.054 -4.767 1.00 0.00 H new ATOM 0 HA LYS A 58 -10.719 -4.641 -7.441 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.315 -1.982 -6.012 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -11.082 -2.166 -7.577 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -12.835 -3.609 -6.518 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -12.085 -3.342 -4.957 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -12.359 -0.806 -5.458 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -13.433 -1.301 -6.751 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -14.823 -2.559 -5.101 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -13.757 -2.034 -3.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -15.715 -0.641 -3.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -14.329 0.270 -4.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -15.363 -0.239 -5.563 1.00 0.00 H new ATOM 256 N GLY A 59 -8.127 -2.601 -7.234 1.00 0.00 N ATOM 257 CA GLY A 59 -6.907 -2.219 -7.922 1.00 0.00 C ATOM 258 C GLY A 59 -6.671 -0.720 -7.915 1.00 0.00 C ATOM 259 O GLY A 59 -6.182 -0.158 -8.895 1.00 0.00 O ATOM 0 H GLY A 59 -8.363 -2.023 -6.427 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.059 -2.718 -7.452 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -6.952 -2.570 -8.953 1.00 0.00 H new ATOM 263 N THR A 60 -7.011 -0.071 -6.805 1.00 0.00 N ATOM 264 CA THR A 60 -6.825 1.370 -6.672 1.00 0.00 C ATOM 265 C THR A 60 -5.569 1.688 -5.866 1.00 0.00 C ATOM 266 O THR A 60 -5.142 2.840 -5.797 1.00 0.00 O ATOM 267 CB THR A 60 -8.047 2.004 -6.004 1.00 0.00 C ATOM 268 OG1 THR A 60 -8.294 1.408 -4.743 1.00 0.00 O ATOM 269 CG2 THR A 60 -9.311 1.880 -6.827 1.00 0.00 C ATOM 0 H THR A 60 -7.417 -0.521 -5.984 1.00 0.00 H new ATOM 0 HA THR A 60 -6.707 1.788 -7.672 1.00 0.00 H new ATOM 0 HB THR A 60 -7.804 3.061 -5.900 1.00 0.00 H new ATOM 0 HG1 THR A 60 -9.078 1.828 -4.331 1.00 0.00 H new ATOM 0 HG21 THR A 60 -10.139 2.350 -6.296 1.00 0.00 H new ATOM 0 HG22 THR A 60 -9.169 2.374 -7.788 1.00 0.00 H new ATOM 0 HG23 THR A 60 -9.537 0.826 -6.991 1.00 0.00 H new ATOM 277 N LEU A 61 -4.973 0.661 -5.262 1.00 0.00 N ATOM 278 CA LEU A 61 -3.762 0.844 -4.472 1.00 0.00 C ATOM 279 C LEU A 61 -2.654 1.447 -5.330 1.00 0.00 C ATOM 280 O LEU A 61 -1.746 2.102 -4.819 1.00 0.00 O ATOM 281 CB LEU A 61 -3.305 -0.492 -3.880 1.00 0.00 C ATOM 282 CG LEU A 61 -2.734 -0.410 -2.463 1.00 0.00 C ATOM 283 CD1 LEU A 61 -2.870 -1.750 -1.754 1.00 0.00 C ATOM 284 CD2 LEU A 61 -1.278 0.032 -2.498 1.00 0.00 C ATOM 0 H LEU A 61 -5.309 -0.301 -5.306 1.00 0.00 H new ATOM 0 HA LEU A 61 -3.983 1.531 -3.655 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -4.152 -1.179 -3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -2.549 -0.923 -4.536 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.304 0.333 -1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.459 -1.673 -0.748 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.923 -2.025 -1.695 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.326 -2.513 -2.311 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -0.889 0.085 -1.481 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.694 -0.686 -3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.207 1.014 -2.965 1.00 0.00 H new ATOM 296 N GLY A 62 -2.747 1.230 -6.640 1.00 0.00 N ATOM 297 CA GLY A 62 -1.757 1.765 -7.555 1.00 0.00 C ATOM 298 C GLY A 62 -2.095 3.166 -8.024 1.00 0.00 C ATOM 299 O GLY A 62 -1.533 3.650 -9.007 1.00 0.00 O ATOM 0 H GLY A 62 -3.492 0.692 -7.083 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.783 1.775 -7.066 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -1.673 1.107 -8.420 1.00 0.00 H new ATOM 303 N LYS A 63 -3.010 3.825 -7.318 1.00 0.00 N ATOM 304 CA LYS A 63 -3.409 5.178 -7.666 1.00 0.00 C ATOM 305 C LYS A 63 -2.547 6.187 -6.919 1.00 0.00 C ATOM 306 O LYS A 63 -1.877 7.022 -7.525 1.00 0.00 O ATOM 307 CB LYS A 63 -4.885 5.402 -7.332 1.00 0.00 C ATOM 308 CG LYS A 63 -5.838 4.740 -8.314 1.00 0.00 C ATOM 309 CD LYS A 63 -7.174 5.462 -8.366 1.00 0.00 C ATOM 310 CE LYS A 63 -7.913 5.362 -7.042 1.00 0.00 C ATOM 311 NZ LYS A 63 -8.613 6.631 -6.699 1.00 0.00 N ATOM 0 H LYS A 63 -3.487 3.441 -6.502 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.269 5.316 -8.738 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.085 5.020 -6.331 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -5.085 6.473 -7.310 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.390 4.730 -9.307 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -5.996 3.701 -8.025 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -7.013 6.511 -8.615 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -7.788 5.036 -9.160 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -8.638 4.550 -7.091 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.207 5.111 -6.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -9.105 6.521 -5.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.919 7.402 -6.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -9.305 6.857 -7.441 1.00 0.00 H new ATOM 325 N PHE A 64 -2.568 6.093 -5.592 1.00 0.00 N ATOM 326 CA PHE A 64 -1.788 6.985 -4.742 1.00 0.00 C ATOM 327 C PHE A 64 -0.333 7.055 -5.197 1.00 0.00 C ATOM 328 O PHE A 64 0.176 6.133 -5.835 1.00 0.00 O ATOM 329 CB PHE A 64 -1.853 6.522 -3.285 1.00 0.00 C ATOM 330 CG PHE A 64 -3.247 6.223 -2.812 1.00 0.00 C ATOM 331 CD1 PHE A 64 -4.080 7.243 -2.380 1.00 0.00 C ATOM 332 CD2 PHE A 64 -3.725 4.922 -2.798 1.00 0.00 C ATOM 333 CE1 PHE A 64 -5.362 6.972 -1.943 1.00 0.00 C ATOM 334 CE2 PHE A 64 -5.007 4.645 -2.362 1.00 0.00 C ATOM 335 CZ PHE A 64 -5.827 5.671 -1.934 1.00 0.00 C ATOM 0 H PHE A 64 -3.120 5.404 -5.081 1.00 0.00 H new ATOM 0 HA PHE A 64 -2.220 7.982 -4.824 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -1.239 5.629 -3.168 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -1.419 7.293 -2.648 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -3.722 8.262 -2.385 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -3.089 4.116 -3.132 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -6.000 7.776 -1.609 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -5.367 3.627 -2.356 1.00 0.00 H new ATOM 0 HZ PHE A 64 -6.829 5.457 -1.593 1.00 0.00 H new ATOM 345 N THR A 65 0.332 8.153 -4.856 1.00 0.00 N ATOM 346 CA THR A 65 1.731 8.348 -5.216 1.00 0.00 C ATOM 347 C THR A 65 2.637 7.480 -4.349 1.00 0.00 C ATOM 348 O THR A 65 2.163 6.610 -3.618 1.00 0.00 O ATOM 349 CB THR A 65 2.110 9.823 -5.061 1.00 0.00 C ATOM 350 OG1 THR A 65 1.882 10.264 -3.734 1.00 0.00 O ATOM 351 CG2 THR A 65 1.335 10.738 -5.984 1.00 0.00 C ATOM 0 H THR A 65 -0.077 8.924 -4.329 1.00 0.00 H new ATOM 0 HA THR A 65 1.865 8.052 -6.256 1.00 0.00 H new ATOM 0 HB THR A 65 3.167 9.878 -5.320 1.00 0.00 H new ATOM 0 HG1 THR A 65 2.132 11.208 -3.656 1.00 0.00 H new ATOM 0 HG21 THR A 65 1.651 11.769 -5.824 1.00 0.00 H new ATOM 0 HG22 THR A 65 1.526 10.457 -7.020 1.00 0.00 H new ATOM 0 HG23 THR A 65 0.269 10.649 -5.774 1.00 0.00 H new ATOM 359 N VAL A 66 3.939 7.724 -4.430 1.00 0.00 N ATOM 360 CA VAL A 66 4.907 6.968 -3.647 1.00 0.00 C ATOM 361 C VAL A 66 4.936 7.461 -2.198 1.00 0.00 C ATOM 362 O VAL A 66 4.900 6.657 -1.267 1.00 0.00 O ATOM 363 CB VAL A 66 6.319 7.063 -4.264 1.00 0.00 C ATOM 364 CG1 VAL A 66 7.368 6.480 -3.327 1.00 0.00 C ATOM 365 CG2 VAL A 66 6.355 6.359 -5.611 1.00 0.00 C ATOM 0 H VAL A 66 4.349 8.440 -5.030 1.00 0.00 H new ATOM 0 HA VAL A 66 4.596 5.923 -3.658 1.00 0.00 H new ATOM 0 HB VAL A 66 6.554 8.117 -4.414 1.00 0.00 H new ATOM 0 HG11 VAL A 66 8.353 6.561 -3.788 1.00 0.00 H new ATOM 0 HG12 VAL A 66 7.362 7.030 -2.386 1.00 0.00 H new ATOM 0 HG13 VAL A 66 7.142 5.431 -3.135 1.00 0.00 H new ATOM 0 HG21 VAL A 66 7.357 6.434 -6.034 1.00 0.00 H new ATOM 0 HG22 VAL A 66 6.094 5.309 -5.480 1.00 0.00 H new ATOM 0 HG23 VAL A 66 5.640 6.829 -6.286 1.00 0.00 H new ATOM 375 N PRO A 67 4.989 8.791 -1.982 1.00 0.00 N ATOM 376 CA PRO A 67 5.009 9.363 -0.632 1.00 0.00 C ATOM 377 C PRO A 67 3.870 8.827 0.228 1.00 0.00 C ATOM 378 O PRO A 67 4.023 8.636 1.434 1.00 0.00 O ATOM 379 CB PRO A 67 4.835 10.863 -0.873 1.00 0.00 C ATOM 380 CG PRO A 67 5.343 11.088 -2.254 1.00 0.00 C ATOM 381 CD PRO A 67 5.026 9.836 -3.024 1.00 0.00 C ATOM 0 HA PRO A 67 5.924 9.113 -0.094 1.00 0.00 H new ATOM 0 HB2 PRO A 67 3.790 11.159 -0.783 1.00 0.00 H new ATOM 0 HB3 PRO A 67 5.396 11.448 -0.145 1.00 0.00 H new ATOM 0 HG2 PRO A 67 4.866 11.956 -2.708 1.00 0.00 H new ATOM 0 HG3 PRO A 67 6.416 11.281 -2.248 1.00 0.00 H new ATOM 0 HD2 PRO A 67 4.072 9.916 -3.546 1.00 0.00 H new ATOM 0 HD3 PRO A 67 5.785 9.625 -3.777 1.00 0.00 H new ATOM 389 N MET A 68 2.731 8.582 -0.409 1.00 0.00 N ATOM 390 CA MET A 68 1.560 8.060 0.287 1.00 0.00 C ATOM 391 C MET A 68 1.687 6.554 0.485 1.00 0.00 C ATOM 392 O MET A 68 1.325 6.021 1.534 1.00 0.00 O ATOM 393 CB MET A 68 0.287 8.381 -0.499 1.00 0.00 C ATOM 394 CG MET A 68 0.105 9.863 -0.781 1.00 0.00 C ATOM 395 SD MET A 68 -1.627 10.327 -0.962 1.00 0.00 S ATOM 396 CE MET A 68 -1.812 10.252 -2.741 1.00 0.00 C ATOM 0 H MET A 68 2.593 8.737 -1.408 1.00 0.00 H new ATOM 0 HA MET A 68 1.499 8.538 1.265 1.00 0.00 H new ATOM 0 HB2 MET A 68 0.307 7.839 -1.445 1.00 0.00 H new ATOM 0 HB3 MET A 68 -0.576 8.017 0.058 1.00 0.00 H new ATOM 0 HG2 MET A 68 0.549 10.440 0.030 1.00 0.00 H new ATOM 0 HG3 MET A 68 0.644 10.125 -1.691 1.00 0.00 H new ATOM 0 HE1 MET A 68 -2.604 10.933 -3.053 1.00 0.00 H new ATOM 0 HE2 MET A 68 -0.875 10.542 -3.217 1.00 0.00 H new ATOM 0 HE3 MET A 68 -2.070 9.235 -3.037 1.00 0.00 H new ATOM 406 N LEU A 69 2.214 5.875 -0.530 1.00 0.00 N ATOM 407 CA LEU A 69 2.403 4.431 -0.472 1.00 0.00 C ATOM 408 C LEU A 69 3.342 4.064 0.670 1.00 0.00 C ATOM 409 O LEU A 69 3.056 3.160 1.456 1.00 0.00 O ATOM 410 CB LEU A 69 2.958 3.922 -1.803 1.00 0.00 C ATOM 411 CG LEU A 69 1.897 3.514 -2.828 1.00 0.00 C ATOM 412 CD1 LEU A 69 2.485 3.504 -4.231 1.00 0.00 C ATOM 413 CD2 LEU A 69 1.318 2.150 -2.481 1.00 0.00 C ATOM 0 H LEU A 69 2.518 6.304 -1.404 1.00 0.00 H new ATOM 0 HA LEU A 69 1.438 3.958 -0.290 1.00 0.00 H new ATOM 0 HB2 LEU A 69 3.585 4.699 -2.240 1.00 0.00 H new ATOM 0 HB3 LEU A 69 3.603 3.065 -1.608 1.00 0.00 H new ATOM 0 HG LEU A 69 1.091 4.247 -2.800 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.716 3.212 -4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 69 2.851 4.500 -4.479 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.310 2.793 -4.275 1.00 0.00 H new ATOM 0 HD21 LEU A 69 0.565 1.876 -3.220 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.115 1.406 -2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.859 2.190 -1.493 1.00 0.00 H new ATOM 425 N LYS A 70 4.459 4.779 0.764 1.00 0.00 N ATOM 426 CA LYS A 70 5.434 4.539 1.822 1.00 0.00 C ATOM 427 C LYS A 70 4.757 4.551 3.190 1.00 0.00 C ATOM 428 O LYS A 70 5.160 3.829 4.102 1.00 0.00 O ATOM 429 CB LYS A 70 6.540 5.595 1.775 1.00 0.00 C ATOM 430 CG LYS A 70 7.759 5.165 0.971 1.00 0.00 C ATOM 431 CD LYS A 70 8.028 6.111 -0.189 1.00 0.00 C ATOM 432 CE LYS A 70 8.777 7.353 0.267 1.00 0.00 C ATOM 433 NZ LYS A 70 10.239 7.248 0.004 1.00 0.00 N ATOM 0 H LYS A 70 4.711 5.529 0.120 1.00 0.00 H new ATOM 0 HA LYS A 70 5.877 3.556 1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 70 6.137 6.512 1.346 1.00 0.00 H new ATOM 0 HB3 LYS A 70 6.851 5.829 2.793 1.00 0.00 H new ATOM 0 HG2 LYS A 70 8.632 5.131 1.623 1.00 0.00 H new ATOM 0 HG3 LYS A 70 7.606 4.155 0.590 1.00 0.00 H new ATOM 0 HD2 LYS A 70 8.609 5.595 -0.954 1.00 0.00 H new ATOM 0 HD3 LYS A 70 7.084 6.403 -0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 70 8.378 8.227 -0.247 1.00 0.00 H new ATOM 0 HE3 LYS A 70 8.610 7.507 1.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 10.713 8.115 0.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 10.626 6.429 0.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 10.400 7.127 -1.016 1.00 0.00 H new ATOM 447 N GLU A 71 3.723 5.378 3.321 1.00 0.00 N ATOM 448 CA GLU A 71 2.982 5.487 4.574 1.00 0.00 C ATOM 449 C GLU A 71 2.437 4.130 5.002 1.00 0.00 C ATOM 450 O GLU A 71 2.680 3.679 6.120 1.00 0.00 O ATOM 451 CB GLU A 71 1.836 6.491 4.429 1.00 0.00 C ATOM 452 CG GLU A 71 1.607 7.335 5.672 1.00 0.00 C ATOM 453 CD GLU A 71 1.178 6.508 6.868 1.00 0.00 C ATOM 454 OE1 GLU A 71 0.167 5.783 6.757 1.00 0.00 O ATOM 455 OE2 GLU A 71 1.854 6.583 7.915 1.00 0.00 O ATOM 0 H GLU A 71 3.379 5.982 2.575 1.00 0.00 H new ATOM 0 HA GLU A 71 3.668 5.841 5.344 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.045 7.150 3.586 1.00 0.00 H new ATOM 0 HB3 GLU A 71 0.919 5.952 4.192 1.00 0.00 H new ATOM 0 HG2 GLU A 71 2.524 7.872 5.916 1.00 0.00 H new ATOM 0 HG3 GLU A 71 0.845 8.085 5.462 1.00 0.00 H new ATOM 462 N ALA A 72 1.705 3.477 4.106 1.00 0.00 N ATOM 463 CA ALA A 72 1.140 2.167 4.402 1.00 0.00 C ATOM 464 C ALA A 72 2.244 1.185 4.776 1.00 0.00 C ATOM 465 O ALA A 72 2.050 0.299 5.608 1.00 0.00 O ATOM 466 CB ALA A 72 0.349 1.651 3.210 1.00 0.00 C ATOM 0 H ALA A 72 1.490 3.831 3.174 1.00 0.00 H new ATOM 0 HA ALA A 72 0.463 2.264 5.250 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -0.067 0.672 3.446 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -0.461 2.344 2.983 1.00 0.00 H new ATOM 0 HB3 ALA A 72 1.007 1.567 2.345 1.00 0.00 H new ATOM 472 N CYS A 73 3.406 1.357 4.154 1.00 0.00 N ATOM 473 CA CYS A 73 4.550 0.496 4.417 1.00 0.00 C ATOM 474 C CYS A 73 4.984 0.593 5.877 1.00 0.00 C ATOM 475 O CYS A 73 5.206 -0.423 6.535 1.00 0.00 O ATOM 476 CB CYS A 73 5.718 0.867 3.500 1.00 0.00 C ATOM 477 SG CYS A 73 5.279 0.956 1.749 1.00 0.00 S ATOM 0 H CYS A 73 3.579 2.087 3.463 1.00 0.00 H new ATOM 0 HA CYS A 73 4.250 -0.532 4.214 1.00 0.00 H new ATOM 0 HB2 CYS A 73 6.120 1.831 3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 73 6.514 0.133 3.628 1.00 0.00 H new ATOM 0 HG CYS A 73 4.342 1.841 1.581 1.00 0.00 H new ATOM 483 N ARG A 74 5.106 1.820 6.380 1.00 0.00 N ATOM 484 CA ARG A 74 5.518 2.035 7.764 1.00 0.00 C ATOM 485 C ARG A 74 4.510 1.424 8.734 1.00 0.00 C ATOM 486 O ARG A 74 4.866 1.023 9.842 1.00 0.00 O ATOM 487 CB ARG A 74 5.698 3.530 8.049 1.00 0.00 C ATOM 488 CG ARG A 74 4.395 4.317 8.097 1.00 0.00 C ATOM 489 CD ARG A 74 4.353 5.257 9.291 1.00 0.00 C ATOM 490 NE ARG A 74 4.962 6.550 8.993 1.00 0.00 N ATOM 491 CZ ARG A 74 5.341 7.424 9.924 1.00 0.00 C ATOM 492 NH1 ARG A 74 5.175 7.147 11.211 1.00 0.00 N ATOM 493 NH2 ARG A 74 5.887 8.578 9.565 1.00 0.00 N ATOM 0 H ARG A 74 4.927 2.675 5.853 1.00 0.00 H new ATOM 0 HA ARG A 74 6.477 1.538 7.911 1.00 0.00 H new ATOM 0 HB2 ARG A 74 6.216 3.647 9.001 1.00 0.00 H new ATOM 0 HB3 ARG A 74 6.341 3.960 7.281 1.00 0.00 H new ATOM 0 HG2 ARG A 74 4.282 4.891 7.177 1.00 0.00 H new ATOM 0 HG3 ARG A 74 3.553 3.626 8.147 1.00 0.00 H new ATOM 0 HD2 ARG A 74 3.318 5.406 9.598 1.00 0.00 H new ATOM 0 HD3 ARG A 74 4.872 4.797 10.132 1.00 0.00 H new ATOM 0 HE ARG A 74 5.106 6.799 8.014 1.00 0.00 H new ATOM 0 HH11 ARG A 74 4.755 6.261 11.492 1.00 0.00 H new ATOM 0 HH12 ARG A 74 5.467 7.820 11.919 1.00 0.00 H new ATOM 0 HH21 ARG A 74 6.016 8.796 8.577 1.00 0.00 H new ATOM 0 HH22 ARG A 74 6.178 9.248 10.277 1.00 0.00 H new ATOM 507 N ALA A 75 3.252 1.352 8.309 1.00 0.00 N ATOM 508 CA ALA A 75 2.198 0.783 9.139 1.00 0.00 C ATOM 509 C ALA A 75 2.227 -0.738 9.079 1.00 0.00 C ATOM 510 O ALA A 75 1.932 -1.417 10.063 1.00 0.00 O ATOM 511 CB ALA A 75 0.839 1.307 8.700 1.00 0.00 C ATOM 0 H ALA A 75 2.939 1.681 7.395 1.00 0.00 H new ATOM 0 HA ALA A 75 2.372 1.087 10.171 1.00 0.00 H new ATOM 0 HB1 ALA A 75 0.061 0.873 9.329 1.00 0.00 H new ATOM 0 HB2 ALA A 75 0.819 2.393 8.795 1.00 0.00 H new ATOM 0 HB3 ALA A 75 0.661 1.031 7.661 1.00 0.00 H new ATOM 517 N TYR A 76 2.588 -1.267 7.915 1.00 0.00 N ATOM 518 CA TYR A 76 2.662 -2.711 7.718 1.00 0.00 C ATOM 519 C TYR A 76 4.009 -3.259 8.181 1.00 0.00 C ATOM 520 O TYR A 76 4.122 -4.430 8.542 1.00 0.00 O ATOM 521 CB TYR A 76 2.440 -3.056 6.243 1.00 0.00 C ATOM 522 CG TYR A 76 0.990 -3.301 5.874 1.00 0.00 C ATOM 523 CD1 TYR A 76 -0.046 -2.922 6.722 1.00 0.00 C ATOM 524 CD2 TYR A 76 0.660 -3.913 4.672 1.00 0.00 C ATOM 525 CE1 TYR A 76 -1.365 -3.149 6.381 1.00 0.00 C ATOM 526 CE2 TYR A 76 -0.658 -4.142 4.325 1.00 0.00 C ATOM 527 CZ TYR A 76 -1.665 -3.759 5.183 1.00 0.00 C ATOM 528 OH TYR A 76 -2.979 -3.986 4.841 1.00 0.00 O ATOM 0 H TYR A 76 2.834 -0.717 7.092 1.00 0.00 H new ATOM 0 HA TYR A 76 1.878 -3.173 8.317 1.00 0.00 H new ATOM 0 HB2 TYR A 76 2.827 -2.243 5.629 1.00 0.00 H new ATOM 0 HB3 TYR A 76 3.021 -3.945 5.998 1.00 0.00 H new ATOM 0 HD1 TYR A 76 0.185 -2.443 7.662 1.00 0.00 H new ATOM 0 HD2 TYR A 76 1.447 -4.215 3.997 1.00 0.00 H new ATOM 0 HE1 TYR A 76 -2.158 -2.850 7.051 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -0.897 -4.619 3.386 1.00 0.00 H new ATOM 0 HH TYR A 76 -3.154 -4.950 4.838 1.00 0.00 H new ATOM 538 N GLY A 77 5.029 -2.407 8.166 1.00 0.00 N ATOM 539 CA GLY A 77 6.353 -2.828 8.585 1.00 0.00 C ATOM 540 C GLY A 77 7.170 -3.395 7.440 1.00 0.00 C ATOM 541 O GLY A 77 8.090 -4.184 7.656 1.00 0.00 O ATOM 0 H GLY A 77 4.962 -1.433 7.871 1.00 0.00 H new ATOM 0 HA2 GLY A 77 6.881 -1.979 9.018 1.00 0.00 H new ATOM 0 HA3 GLY A 77 6.261 -3.580 9.369 1.00 0.00 H new ATOM 545 N LEU A 78 6.834 -2.991 6.219 1.00 0.00 N ATOM 546 CA LEU A 78 7.541 -3.463 5.035 1.00 0.00 C ATOM 547 C LEU A 78 8.837 -2.683 4.830 1.00 0.00 C ATOM 548 O LEU A 78 9.309 -1.996 5.737 1.00 0.00 O ATOM 549 CB LEU A 78 6.648 -3.330 3.799 1.00 0.00 C ATOM 550 CG LEU A 78 5.193 -3.760 4.002 1.00 0.00 C ATOM 551 CD1 LEU A 78 4.262 -2.915 3.145 1.00 0.00 C ATOM 552 CD2 LEU A 78 5.025 -5.237 3.678 1.00 0.00 C ATOM 0 H LEU A 78 6.076 -2.337 6.024 1.00 0.00 H new ATOM 0 HA LEU A 78 7.791 -4.514 5.183 1.00 0.00 H new ATOM 0 HB2 LEU A 78 6.661 -2.291 3.470 1.00 0.00 H new ATOM 0 HB3 LEU A 78 7.078 -3.925 2.993 1.00 0.00 H new ATOM 0 HG LEU A 78 4.930 -3.605 5.048 1.00 0.00 H new ATOM 0 HD11 LEU A 78 3.232 -3.235 3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 78 4.363 -1.866 3.424 1.00 0.00 H new ATOM 0 HD13 LEU A 78 4.523 -3.038 2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 78 3.985 -5.526 3.828 1.00 0.00 H new ATOM 0 HD22 LEU A 78 5.306 -5.416 2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 78 5.664 -5.828 4.334 1.00 0.00 H new ATOM 564 N LYS A 79 9.410 -2.793 3.635 1.00 0.00 N ATOM 565 CA LYS A 79 10.651 -2.097 3.316 1.00 0.00 C ATOM 566 C LYS A 79 10.633 -1.576 1.881 1.00 0.00 C ATOM 567 O LYS A 79 11.684 -1.368 1.274 1.00 0.00 O ATOM 568 CB LYS A 79 11.850 -3.026 3.518 1.00 0.00 C ATOM 569 CG LYS A 79 11.630 -4.433 2.983 1.00 0.00 C ATOM 570 CD LYS A 79 11.785 -4.487 1.470 1.00 0.00 C ATOM 571 CE LYS A 79 10.456 -4.755 0.781 1.00 0.00 C ATOM 572 NZ LYS A 79 10.487 -4.362 -0.655 1.00 0.00 N ATOM 0 H LYS A 79 9.035 -3.357 2.873 1.00 0.00 H new ATOM 0 HA LYS A 79 10.742 -1.246 3.991 1.00 0.00 H new ATOM 0 HB2 LYS A 79 12.721 -2.592 3.027 1.00 0.00 H new ATOM 0 HB3 LYS A 79 12.079 -3.083 4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 79 12.343 -5.115 3.447 1.00 0.00 H new ATOM 0 HG3 LYS A 79 10.633 -4.777 3.260 1.00 0.00 H new ATOM 0 HD2 LYS A 79 12.198 -3.544 1.112 1.00 0.00 H new ATOM 0 HD3 LYS A 79 12.497 -5.268 1.204 1.00 0.00 H new ATOM 0 HE2 LYS A 79 10.212 -5.814 0.863 1.00 0.00 H new ATOM 0 HE3 LYS A 79 9.665 -4.205 1.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 9.529 -4.432 -1.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 10.827 -3.383 -0.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 11.126 -4.996 -1.175 1.00 0.00 H new ATOM 586 N SER A 80 9.435 -1.364 1.345 1.00 0.00 N ATOM 587 CA SER A 80 9.284 -0.865 -0.016 1.00 0.00 C ATOM 588 C SER A 80 9.545 0.638 -0.074 1.00 0.00 C ATOM 589 O SER A 80 10.063 1.224 0.876 1.00 0.00 O ATOM 590 CB SER A 80 7.881 -1.174 -0.542 1.00 0.00 C ATOM 591 OG SER A 80 7.925 -1.606 -1.891 1.00 0.00 O ATOM 0 H SER A 80 8.555 -1.530 1.833 1.00 0.00 H new ATOM 0 HA SER A 80 10.018 -1.368 -0.646 1.00 0.00 H new ATOM 0 HB2 SER A 80 7.420 -1.945 0.075 1.00 0.00 H new ATOM 0 HB3 SER A 80 7.255 -0.285 -0.462 1.00 0.00 H new ATOM 0 HG SER A 80 7.704 -2.560 -1.936 1.00 0.00 H new ATOM 597 N GLY A 81 9.181 1.255 -1.194 1.00 0.00 N ATOM 598 CA GLY A 81 9.382 2.684 -1.350 1.00 0.00 C ATOM 599 C GLY A 81 10.483 3.014 -2.340 1.00 0.00 C ATOM 600 O GLY A 81 11.642 3.175 -1.958 1.00 0.00 O ATOM 0 H GLY A 81 8.751 0.792 -1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 81 8.451 3.144 -1.681 1.00 0.00 H new ATOM 0 HA3 GLY A 81 9.626 3.121 -0.382 1.00 0.00 H new ATOM 604 N LEU A 82 10.118 3.118 -3.613 1.00 0.00 N ATOM 605 CA LEU A 82 11.079 3.436 -4.663 1.00 0.00 C ATOM 606 C LEU A 82 10.368 3.999 -5.892 1.00 0.00 C ATOM 607 O LEU A 82 10.235 5.214 -6.039 1.00 0.00 O ATOM 608 CB LEU A 82 11.890 2.191 -5.040 1.00 0.00 C ATOM 609 CG LEU A 82 13.021 1.833 -4.074 1.00 0.00 C ATOM 610 CD1 LEU A 82 13.826 0.659 -4.609 1.00 0.00 C ATOM 611 CD2 LEU A 82 13.923 3.036 -3.838 1.00 0.00 C ATOM 0 H LEU A 82 9.162 2.986 -3.943 1.00 0.00 H new ATOM 0 HA LEU A 82 11.762 4.196 -4.283 1.00 0.00 H new ATOM 0 HB2 LEU A 82 11.210 1.342 -5.109 1.00 0.00 H new ATOM 0 HB3 LEU A 82 12.315 2.341 -6.032 1.00 0.00 H new ATOM 0 HG LEU A 82 12.580 1.542 -3.120 1.00 0.00 H new ATOM 0 HD11 LEU A 82 14.626 0.418 -3.909 1.00 0.00 H new ATOM 0 HD12 LEU A 82 13.174 -0.206 -4.726 1.00 0.00 H new ATOM 0 HD13 LEU A 82 14.256 0.923 -5.575 1.00 0.00 H new ATOM 0 HD21 LEU A 82 14.722 2.762 -3.148 1.00 0.00 H new ATOM 0 HD22 LEU A 82 14.356 3.358 -4.785 1.00 0.00 H new ATOM 0 HD23 LEU A 82 13.338 3.851 -3.411 1.00 0.00 H new ATOM 623 N LYS A 83 9.908 3.112 -6.769 1.00 0.00 N ATOM 624 CA LYS A 83 9.205 3.527 -7.977 1.00 0.00 C ATOM 625 C LYS A 83 7.740 3.818 -7.673 1.00 0.00 C ATOM 626 O LYS A 83 7.290 4.959 -7.771 1.00 0.00 O ATOM 627 CB LYS A 83 9.304 2.443 -9.055 1.00 0.00 C ATOM 628 CG LYS A 83 10.691 1.834 -9.190 1.00 0.00 C ATOM 629 CD LYS A 83 11.427 2.386 -10.400 1.00 0.00 C ATOM 630 CE LYS A 83 12.267 1.316 -11.079 1.00 0.00 C ATOM 631 NZ LYS A 83 13.720 1.494 -10.807 1.00 0.00 N ATOM 0 H LYS A 83 10.010 2.102 -6.665 1.00 0.00 H new ATOM 0 HA LYS A 83 9.676 4.438 -8.346 1.00 0.00 H new ATOM 0 HB2 LYS A 83 8.591 1.651 -8.827 1.00 0.00 H new ATOM 0 HB3 LYS A 83 9.010 2.870 -10.014 1.00 0.00 H new ATOM 0 HG2 LYS A 83 11.268 2.037 -8.288 1.00 0.00 H new ATOM 0 HG3 LYS A 83 10.607 0.751 -9.277 1.00 0.00 H new ATOM 0 HD2 LYS A 83 10.707 2.790 -11.111 1.00 0.00 H new ATOM 0 HD3 LYS A 83 12.068 3.212 -10.091 1.00 0.00 H new ATOM 0 HE2 LYS A 83 11.951 0.332 -10.732 1.00 0.00 H new ATOM 0 HE3 LYS A 83 12.093 1.346 -12.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 83 14.258 0.745 -11.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 83 14.028 2.422 -11.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 83 13.891 1.440 -9.783 1.00 0.00 H new ATOM 645 N LYS A 84 7.007 2.771 -7.302 1.00 0.00 N ATOM 646 CA LYS A 84 5.588 2.884 -6.975 1.00 0.00 C ATOM 647 C LYS A 84 4.968 1.495 -6.852 1.00 0.00 C ATOM 648 O LYS A 84 4.543 1.085 -5.771 1.00 0.00 O ATOM 649 CB LYS A 84 4.842 3.696 -8.043 1.00 0.00 C ATOM 650 CG LYS A 84 3.330 3.702 -7.866 1.00 0.00 C ATOM 651 CD LYS A 84 2.645 2.793 -8.873 1.00 0.00 C ATOM 652 CE LYS A 84 2.188 3.565 -10.100 1.00 0.00 C ATOM 653 NZ LYS A 84 1.053 4.478 -9.790 1.00 0.00 N ATOM 0 H LYS A 84 7.378 1.824 -7.220 1.00 0.00 H new ATOM 0 HA LYS A 84 5.498 3.405 -6.022 1.00 0.00 H new ATOM 0 HB2 LYS A 84 5.205 4.724 -8.024 1.00 0.00 H new ATOM 0 HB3 LYS A 84 5.082 3.292 -9.027 1.00 0.00 H new ATOM 0 HG2 LYS A 84 3.080 3.380 -6.855 1.00 0.00 H new ATOM 0 HG3 LYS A 84 2.954 4.719 -7.978 1.00 0.00 H new ATOM 0 HD2 LYS A 84 3.330 2.001 -9.175 1.00 0.00 H new ATOM 0 HD3 LYS A 84 1.787 2.311 -8.405 1.00 0.00 H new ATOM 0 HE2 LYS A 84 3.022 4.144 -10.496 1.00 0.00 H new ATOM 0 HE3 LYS A 84 1.888 2.864 -10.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 0.693 4.897 -10.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 0.292 3.941 -9.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 1.379 5.235 -9.155 1.00 0.00 H new ATOM 667 N GLN A 85 4.925 0.775 -7.970 1.00 0.00 N ATOM 668 CA GLN A 85 4.364 -0.573 -7.999 1.00 0.00 C ATOM 669 C GLN A 85 4.944 -1.438 -6.882 1.00 0.00 C ATOM 670 O GLN A 85 4.241 -2.256 -6.289 1.00 0.00 O ATOM 671 CB GLN A 85 4.630 -1.229 -9.355 1.00 0.00 C ATOM 672 CG GLN A 85 3.555 -2.218 -9.774 1.00 0.00 C ATOM 673 CD GLN A 85 4.130 -3.535 -10.260 1.00 0.00 C ATOM 674 OE1 GLN A 85 3.656 -4.608 -9.885 1.00 0.00 O ATOM 675 NE2 GLN A 85 5.156 -3.459 -11.099 1.00 0.00 N ATOM 0 H GLN A 85 5.273 1.104 -8.871 1.00 0.00 H new ATOM 0 HA GLN A 85 3.288 -0.490 -7.844 1.00 0.00 H new ATOM 0 HB2 GLN A 85 4.713 -0.452 -10.115 1.00 0.00 H new ATOM 0 HB3 GLN A 85 5.590 -1.743 -9.318 1.00 0.00 H new ATOM 0 HG2 GLN A 85 2.890 -2.405 -8.931 1.00 0.00 H new ATOM 0 HG3 GLN A 85 2.949 -1.777 -10.565 1.00 0.00 H new ATOM 0 HE21 GLN A 85 5.516 -2.548 -11.383 1.00 0.00 H new ATOM 0 HE22 GLN A 85 5.584 -4.312 -11.460 1.00 0.00 H new ATOM 684 N GLU A 86 6.232 -1.255 -6.605 1.00 0.00 N ATOM 685 CA GLU A 86 6.909 -2.021 -5.564 1.00 0.00 C ATOM 686 C GLU A 86 6.183 -1.894 -4.231 1.00 0.00 C ATOM 687 O GLU A 86 6.044 -2.870 -3.494 1.00 0.00 O ATOM 688 CB GLU A 86 8.360 -1.558 -5.418 1.00 0.00 C ATOM 689 CG GLU A 86 9.342 -2.697 -5.192 1.00 0.00 C ATOM 690 CD GLU A 86 10.280 -2.901 -6.366 1.00 0.00 C ATOM 691 OE1 GLU A 86 10.913 -1.916 -6.799 1.00 0.00 O ATOM 692 OE2 GLU A 86 10.382 -4.048 -6.852 1.00 0.00 O ATOM 0 H GLU A 86 6.828 -0.582 -7.088 1.00 0.00 H new ATOM 0 HA GLU A 86 6.900 -3.070 -5.860 1.00 0.00 H new ATOM 0 HB2 GLU A 86 8.650 -1.012 -6.315 1.00 0.00 H new ATOM 0 HB3 GLU A 86 8.428 -0.860 -4.584 1.00 0.00 H new ATOM 0 HG2 GLU A 86 9.927 -2.494 -4.295 1.00 0.00 H new ATOM 0 HG3 GLU A 86 8.788 -3.618 -5.010 1.00 0.00 H new ATOM 699 N LEU A 87 5.708 -0.690 -3.929 1.00 0.00 N ATOM 700 CA LEU A 87 4.985 -0.453 -2.688 1.00 0.00 C ATOM 701 C LEU A 87 3.728 -1.307 -2.656 1.00 0.00 C ATOM 702 O LEU A 87 3.448 -1.984 -1.667 1.00 0.00 O ATOM 703 CB LEU A 87 4.628 1.032 -2.553 1.00 0.00 C ATOM 704 CG LEU A 87 5.831 1.980 -2.480 1.00 0.00 C ATOM 705 CD1 LEU A 87 5.631 3.178 -3.396 1.00 0.00 C ATOM 706 CD2 LEU A 87 6.066 2.435 -1.048 1.00 0.00 C ATOM 0 H LEU A 87 5.811 0.132 -4.524 1.00 0.00 H new ATOM 0 HA LEU A 87 5.622 -0.729 -1.847 1.00 0.00 H new ATOM 0 HB2 LEU A 87 4.007 1.320 -3.401 1.00 0.00 H new ATOM 0 HB3 LEU A 87 4.023 1.166 -1.656 1.00 0.00 H new ATOM 0 HG LEU A 87 6.714 1.437 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 87 6.497 3.837 -3.328 1.00 0.00 H new ATOM 0 HD12 LEU A 87 5.516 2.835 -4.424 1.00 0.00 H new ATOM 0 HD13 LEU A 87 4.736 3.722 -3.093 1.00 0.00 H new ATOM 0 HD21 LEU A 87 6.924 3.107 -1.016 1.00 0.00 H new ATOM 0 HD22 LEU A 87 5.182 2.957 -0.682 1.00 0.00 H new ATOM 0 HD23 LEU A 87 6.261 1.567 -0.418 1.00 0.00 H new ATOM 718 N LEU A 88 2.987 -1.291 -3.758 1.00 0.00 N ATOM 719 CA LEU A 88 1.773 -2.086 -3.872 1.00 0.00 C ATOM 720 C LEU A 88 2.056 -3.535 -3.501 1.00 0.00 C ATOM 721 O LEU A 88 1.384 -4.113 -2.649 1.00 0.00 O ATOM 722 CB LEU A 88 1.218 -2.013 -5.295 1.00 0.00 C ATOM 723 CG LEU A 88 0.239 -0.869 -5.551 1.00 0.00 C ATOM 724 CD1 LEU A 88 0.958 0.469 -5.494 1.00 0.00 C ATOM 725 CD2 LEU A 88 -0.450 -1.054 -6.895 1.00 0.00 C ATOM 0 H LEU A 88 3.207 -0.736 -4.585 1.00 0.00 H new ATOM 0 HA LEU A 88 1.030 -1.681 -3.184 1.00 0.00 H new ATOM 0 HB2 LEU A 88 2.053 -1.918 -5.989 1.00 0.00 H new ATOM 0 HB3 LEU A 88 0.719 -2.955 -5.523 1.00 0.00 H new ATOM 0 HG LEU A 88 -0.522 -0.880 -4.771 1.00 0.00 H new ATOM 0 HD11 LEU A 88 0.246 1.273 -5.679 1.00 0.00 H new ATOM 0 HD12 LEU A 88 1.406 0.600 -4.509 1.00 0.00 H new ATOM 0 HD13 LEU A 88 1.739 0.495 -6.254 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -1.145 -0.231 -7.064 1.00 0.00 H new ATOM 0 HD22 LEU A 88 0.297 -1.067 -7.688 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -0.997 -1.997 -6.897 1.00 0.00 H new ATOM 737 N GLU A 89 3.066 -4.114 -4.148 1.00 0.00 N ATOM 738 CA GLU A 89 3.450 -5.495 -3.887 1.00 0.00 C ATOM 739 C GLU A 89 3.643 -5.732 -2.395 1.00 0.00 C ATOM 740 O GLU A 89 3.050 -6.648 -1.823 1.00 0.00 O ATOM 741 CB GLU A 89 4.731 -5.847 -4.646 1.00 0.00 C ATOM 742 CG GLU A 89 4.887 -7.334 -4.918 1.00 0.00 C ATOM 743 CD GLU A 89 6.108 -7.646 -5.762 1.00 0.00 C ATOM 744 OE1 GLU A 89 6.138 -7.231 -6.940 1.00 0.00 O ATOM 745 OE2 GLU A 89 7.034 -8.305 -5.245 1.00 0.00 O ATOM 0 H GLU A 89 3.632 -3.646 -4.856 1.00 0.00 H new ATOM 0 HA GLU A 89 2.645 -6.141 -4.237 1.00 0.00 H new ATOM 0 HB2 GLU A 89 4.741 -5.310 -5.594 1.00 0.00 H new ATOM 0 HB3 GLU A 89 5.590 -5.499 -4.073 1.00 0.00 H new ATOM 0 HG2 GLU A 89 4.959 -7.868 -3.970 1.00 0.00 H new ATOM 0 HG3 GLU A 89 3.995 -7.703 -5.425 1.00 0.00 H new ATOM 752 N ALA A 90 4.464 -4.897 -1.761 1.00 0.00 N ATOM 753 CA ALA A 90 4.710 -5.024 -0.331 1.00 0.00 C ATOM 754 C ALA A 90 3.390 -5.048 0.427 1.00 0.00 C ATOM 755 O ALA A 90 3.194 -5.853 1.337 1.00 0.00 O ATOM 756 CB ALA A 90 5.591 -3.885 0.161 1.00 0.00 C ATOM 0 H ALA A 90 4.965 -4.132 -2.213 1.00 0.00 H new ATOM 0 HA ALA A 90 5.233 -5.962 -0.147 1.00 0.00 H new ATOM 0 HB1 ALA A 90 5.765 -3.996 1.231 1.00 0.00 H new ATOM 0 HB2 ALA A 90 6.545 -3.909 -0.366 1.00 0.00 H new ATOM 0 HB3 ALA A 90 5.095 -2.933 -0.030 1.00 0.00 H new ATOM 762 N LEU A 91 2.485 -4.164 0.027 1.00 0.00 N ATOM 763 CA LEU A 91 1.170 -4.079 0.644 1.00 0.00 C ATOM 764 C LEU A 91 0.359 -5.329 0.353 1.00 0.00 C ATOM 765 O LEU A 91 -0.076 -6.031 1.265 1.00 0.00 O ATOM 766 CB LEU A 91 0.422 -2.857 0.119 1.00 0.00 C ATOM 767 CG LEU A 91 0.765 -1.537 0.816 1.00 0.00 C ATOM 768 CD1 LEU A 91 1.498 -0.603 -0.136 1.00 0.00 C ATOM 769 CD2 LEU A 91 -0.495 -0.874 1.351 1.00 0.00 C ATOM 0 H LEU A 91 2.640 -3.493 -0.726 1.00 0.00 H new ATOM 0 HA LEU A 91 1.305 -3.988 1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 91 0.630 -2.753 -0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 91 -0.649 -3.035 0.219 1.00 0.00 H new ATOM 0 HG LEU A 91 1.424 -1.754 1.657 1.00 0.00 H new ATOM 0 HD11 LEU A 91 1.733 0.329 0.378 1.00 0.00 H new ATOM 0 HD12 LEU A 91 2.421 -1.076 -0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 91 0.865 -0.393 -0.998 1.00 0.00 H new ATOM 0 HD21 LEU A 91 -0.232 0.063 1.843 1.00 0.00 H new ATOM 0 HD22 LEU A 91 -1.178 -0.671 0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 91 -0.979 -1.537 2.068 1.00 0.00 H new ATOM 781 N THR A 92 0.160 -5.601 -0.932 1.00 0.00 N ATOM 782 CA THR A 92 -0.596 -6.766 -1.356 1.00 0.00 C ATOM 783 C THR A 92 -0.092 -8.014 -0.636 1.00 0.00 C ATOM 784 O THR A 92 -0.859 -8.712 0.023 1.00 0.00 O ATOM 785 CB THR A 92 -0.491 -6.922 -2.877 1.00 0.00 C ATOM 786 OG1 THR A 92 -1.484 -6.147 -3.525 1.00 0.00 O ATOM 787 CG2 THR A 92 -0.638 -8.348 -3.363 1.00 0.00 C ATOM 0 H THR A 92 0.514 -5.027 -1.697 1.00 0.00 H new ATOM 0 HA THR A 92 -1.646 -6.632 -1.095 1.00 0.00 H new ATOM 0 HB THR A 92 0.514 -6.582 -3.125 1.00 0.00 H new ATOM 0 HG1 THR A 92 -1.402 -6.256 -4.495 1.00 0.00 H new ATOM 0 HG21 THR A 92 -0.552 -8.373 -4.449 1.00 0.00 H new ATOM 0 HG22 THR A 92 0.145 -8.965 -2.923 1.00 0.00 H new ATOM 0 HG23 THR A 92 -1.614 -8.734 -3.068 1.00 0.00 H new ATOM 795 N LYS A 93 1.207 -8.277 -0.757 1.00 0.00 N ATOM 796 CA LYS A 93 1.820 -9.431 -0.107 1.00 0.00 C ATOM 797 C LYS A 93 1.370 -9.544 1.348 1.00 0.00 C ATOM 798 O LYS A 93 1.221 -10.646 1.876 1.00 0.00 O ATOM 799 CB LYS A 93 3.347 -9.333 -0.178 1.00 0.00 C ATOM 800 CG LYS A 93 3.971 -10.277 -1.192 1.00 0.00 C ATOM 801 CD LYS A 93 5.488 -10.267 -1.102 1.00 0.00 C ATOM 802 CE LYS A 93 5.975 -10.922 0.181 1.00 0.00 C ATOM 803 NZ LYS A 93 6.530 -12.282 -0.065 1.00 0.00 N ATOM 0 H LYS A 93 1.855 -7.706 -1.300 1.00 0.00 H new ATOM 0 HA LYS A 93 1.496 -10.327 -0.636 1.00 0.00 H new ATOM 0 HB2 LYS A 93 3.626 -8.309 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 93 3.762 -9.545 0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 93 3.602 -11.289 -1.024 1.00 0.00 H new ATOM 0 HG3 LYS A 93 3.663 -9.988 -2.197 1.00 0.00 H new ATOM 0 HD2 LYS A 93 5.908 -10.790 -1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 93 5.849 -9.240 -1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 93 6.740 -10.296 0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 93 5.150 -10.990 0.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 93 6.851 -12.694 0.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 93 5.793 -12.888 -0.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 93 7.334 -12.215 -0.721 1.00 0.00 H new ATOM 817 N HIS A 94 1.158 -8.399 1.991 1.00 0.00 N ATOM 818 CA HIS A 94 0.729 -8.379 3.383 1.00 0.00 C ATOM 819 C HIS A 94 -0.673 -8.960 3.535 1.00 0.00 C ATOM 820 O HIS A 94 -0.888 -9.891 4.312 1.00 0.00 O ATOM 821 CB HIS A 94 0.762 -6.953 3.928 1.00 0.00 C ATOM 822 CG HIS A 94 0.805 -6.887 5.423 1.00 0.00 C ATOM 823 ND1 HIS A 94 1.742 -6.385 6.262 1.00 0.00 N flip ATOM 824 CD2 HIS A 94 -0.202 -7.379 6.227 1.00 0.00 C flip ATOM 825 CE1 HIS A 94 1.289 -6.581 7.543 1.00 0.00 C flip ATOM 826 NE2 HIS A 94 0.114 -7.182 7.495 1.00 0.00 N flip ATOM 0 H HIS A 94 1.276 -7.477 1.571 1.00 0.00 H new ATOM 0 HA HIS A 94 1.421 -8.997 3.955 1.00 0.00 H new ATOM 0 HB2 HIS A 94 1.634 -6.438 3.524 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -0.118 -6.416 3.573 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -1.107 -7.851 5.875 1.00 0.00 H new ATOM 0 HE1 HIS A 94 1.809 -6.291 8.444 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -0.453 -7.449 8.300 1.00 0.00 H new ATOM 835 N PHE A 95 -1.628 -8.402 2.796 1.00 0.00 N ATOM 836 CA PHE A 95 -3.009 -8.866 2.861 1.00 0.00 C ATOM 837 C PHE A 95 -3.292 -9.934 1.803 1.00 0.00 C ATOM 838 O PHE A 95 -4.448 -10.256 1.533 1.00 0.00 O ATOM 839 CB PHE A 95 -3.973 -7.685 2.699 1.00 0.00 C ATOM 840 CG PHE A 95 -4.874 -7.487 3.888 1.00 0.00 C ATOM 841 CD1 PHE A 95 -5.376 -8.575 4.587 1.00 0.00 C ATOM 842 CD2 PHE A 95 -5.209 -6.212 4.314 1.00 0.00 C ATOM 843 CE1 PHE A 95 -6.194 -8.394 5.687 1.00 0.00 C ATOM 844 CE2 PHE A 95 -6.029 -6.025 5.413 1.00 0.00 C ATOM 845 CZ PHE A 95 -6.520 -7.118 6.100 1.00 0.00 C ATOM 0 H PHE A 95 -1.471 -7.631 2.148 1.00 0.00 H new ATOM 0 HA PHE A 95 -3.164 -9.320 3.840 1.00 0.00 H new ATOM 0 HB2 PHE A 95 -3.397 -6.775 2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 95 -4.584 -7.843 1.810 1.00 0.00 H new ATOM 0 HD1 PHE A 95 -5.125 -9.576 4.268 1.00 0.00 H new ATOM 0 HD2 PHE A 95 -4.826 -5.354 3.782 1.00 0.00 H new ATOM 0 HE1 PHE A 95 -6.577 -9.250 6.222 1.00 0.00 H new ATOM 0 HE2 PHE A 95 -6.285 -5.026 5.733 1.00 0.00 H new ATOM 0 HZ PHE A 95 -7.158 -6.974 6.959 1.00 0.00 H new ATOM 855 N GLN A 96 -2.233 -10.483 1.210 1.00 0.00 N ATOM 856 CA GLN A 96 -2.381 -11.516 0.191 1.00 0.00 C ATOM 857 C GLN A 96 -2.794 -12.844 0.819 1.00 0.00 C ATOM 858 O GLN A 96 -1.983 -13.519 1.454 1.00 0.00 O ATOM 859 CB GLN A 96 -1.073 -11.688 -0.586 1.00 0.00 C ATOM 860 CG GLN A 96 -1.263 -11.746 -2.092 1.00 0.00 C ATOM 861 CD GLN A 96 -1.270 -13.166 -2.624 1.00 0.00 C ATOM 862 OE1 GLN A 96 -2.327 -13.771 -2.800 1.00 0.00 O ATOM 863 NE2 GLN A 96 -0.085 -13.706 -2.884 1.00 0.00 N ATOM 0 H GLN A 96 -1.267 -10.230 1.418 1.00 0.00 H new ATOM 0 HA GLN A 96 -3.165 -11.202 -0.498 1.00 0.00 H new ATOM 0 HB2 GLN A 96 -0.405 -10.861 -0.344 1.00 0.00 H new ATOM 0 HB3 GLN A 96 -0.581 -12.603 -0.255 1.00 0.00 H new ATOM 0 HG2 GLN A 96 -2.202 -11.259 -2.355 1.00 0.00 H new ATOM 0 HG3 GLN A 96 -0.465 -11.184 -2.577 1.00 0.00 H new ATOM 0 HE21 GLN A 96 0.767 -13.168 -2.723 1.00 0.00 H new ATOM 0 HE22 GLN A 96 -0.027 -14.658 -3.244 1.00 0.00 H new ATOM 872 N ASP A 97 -4.057 -13.213 0.639 1.00 0.00 N ATOM 873 CA ASP A 97 -4.573 -14.461 1.190 1.00 0.00 C ATOM 874 C ASP A 97 -4.195 -15.645 0.305 1.00 0.00 C ATOM 875 O ASP A 97 -3.671 -16.642 0.844 1.00 0.00 O ATOM 876 CB ASP A 97 -6.093 -14.387 1.342 1.00 0.00 C ATOM 877 CG ASP A 97 -6.514 -13.918 2.721 1.00 0.00 C ATOM 878 OD1 ASP A 97 -5.689 -14.003 3.655 1.00 0.00 O ATOM 879 OD2 ASP A 97 -7.669 -13.466 2.868 1.00 0.00 O ATOM 880 OXT ASP A 97 -4.427 -15.565 -0.920 1.00 0.00 O ATOM 0 H ASP A 97 -4.742 -12.667 0.117 1.00 0.00 H new ATOM 0 HA ASP A 97 -4.124 -14.608 2.172 1.00 0.00 H new ATOM 0 HB2 ASP A 97 -6.498 -13.708 0.591 1.00 0.00 H new ATOM 0 HB3 ASP A 97 -6.523 -15.370 1.148 1.00 0.00 H new TER 885 ASP A 97