USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 391 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 47 HIS : no HE2:sc= -17.7! C(o=-25!,f=-42!) USER MOD Set 1.2: A 51 MET CE :methyl 163:sc= -7.49! (180deg=-5.33!) USER MOD Set 2.1: A 28 TYR OH : rot 180:sc= -0.701 USER MOD Set 2.2: A 36 LYS NZ :NH3+ 171:sc= 0.00969 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.675 X(o=-0.68,f=-0.19) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.19! USER MOD Single : A 30 ASN : amide:sc= -3.58! C(o=-3.6!,f=-5.1!) USER MOD Single : A 31 HIS : no HD1:sc= -0.523 X(o=-0.52,f=-0.55) USER MOD Single : A 34 SER OG : rot -74:sc= 1.18 USER MOD Single : A 38 HIS : no HD1:sc= -0.0737 X(o=-0.074,f=-0.22) USER MOD Single : A 40 SER OG : rot 168:sc= -3.23! USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN :FLIP amide:sc= -2.49! C(o=-3.2!,f=-2.5!) USER MOD Single : A 52 MET CE :methyl -103:sc= -7.4! (180deg=-12.3!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=-0.0098) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.0938 X(o=-0.094,f=-0.34) USER MOD Single : A 66 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 15 7.493 -3.068 -8.173 1.00 0.00 N ATOM 2 CA LEU A 15 6.300 -3.585 -8.820 1.00 0.00 C ATOM 3 C LEU A 15 5.277 -3.982 -7.753 1.00 0.00 C ATOM 4 O LEU A 15 4.209 -3.377 -7.656 1.00 0.00 O ATOM 5 CB LEU A 15 6.660 -4.723 -9.778 1.00 0.00 C ATOM 6 CG LEU A 15 6.355 -4.476 -11.257 1.00 0.00 C ATOM 7 CD1 LEU A 15 7.562 -3.864 -11.971 1.00 0.00 C ATOM 8 CD2 LEU A 15 5.877 -5.759 -11.939 1.00 0.00 C ATOM 0 HA LEU A 15 5.837 -2.814 -9.436 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.725 -4.933 -9.677 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.127 -5.620 -9.462 1.00 0.00 H new ATOM 0 HG LEU A 15 5.542 -3.753 -11.322 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.319 -3.699 -13.021 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.818 -2.913 -11.504 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.411 -4.544 -11.898 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.667 -5.556 -12.989 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.653 -6.521 -11.865 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.970 -6.115 -11.450 1.00 0.00 H new ATOM 19 N ARG A 16 5.640 -4.994 -6.979 1.00 0.00 N ATOM 20 CA ARG A 16 4.767 -5.477 -5.922 1.00 0.00 C ATOM 21 C ARG A 16 4.615 -4.416 -4.831 1.00 0.00 C ATOM 22 O ARG A 16 3.551 -4.287 -4.228 1.00 0.00 O ATOM 23 CB ARG A 16 5.315 -6.763 -5.300 1.00 0.00 C ATOM 24 CG ARG A 16 4.400 -7.951 -5.603 1.00 0.00 C ATOM 25 CD ARG A 16 4.452 -8.320 -7.088 1.00 0.00 C ATOM 26 NE ARG A 16 3.467 -9.385 -7.380 1.00 0.00 N ATOM 27 CZ ARG A 16 3.581 -10.262 -8.399 1.00 0.00 C ATOM 28 NH1 ARG A 16 4.641 -10.207 -9.236 1.00 0.00 N ATOM 29 NH2 ARG A 16 2.641 -11.174 -8.567 1.00 0.00 N ATOM 0 H ARG A 16 6.526 -5.493 -7.062 1.00 0.00 H new ATOM 0 HA ARG A 16 3.794 -5.687 -6.366 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.315 -6.961 -5.687 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.410 -6.638 -4.221 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.700 -8.809 -5.001 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.376 -7.707 -5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.241 -7.441 -7.697 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.454 -8.658 -7.352 1.00 0.00 H new ATOM 0 HE ARG A 16 2.651 -9.461 -6.773 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.362 -9.499 -9.100 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.720 -10.874 -10.004 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.844 -11.208 -7.931 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.712 -11.844 -9.332 1.00 0.00 H new ATOM 39 N GLU A 17 5.696 -3.681 -4.611 1.00 0.00 N ATOM 40 CA GLU A 17 5.697 -2.634 -3.603 1.00 0.00 C ATOM 41 C GLU A 17 4.693 -1.540 -3.974 1.00 0.00 C ATOM 42 O GLU A 17 3.788 -1.235 -3.199 1.00 0.00 O ATOM 43 CB GLU A 17 7.099 -2.052 -3.418 1.00 0.00 C ATOM 44 CG GLU A 17 7.650 -2.379 -2.028 1.00 0.00 C ATOM 45 CD GLU A 17 8.678 -3.510 -2.098 1.00 0.00 C ATOM 46 OE1 GLU A 17 9.592 -3.466 -2.936 1.00 0.00 O ATOM 47 OE2 GLU A 17 8.506 -4.457 -1.240 1.00 0.00 O ATOM 0 H GLU A 17 6.577 -3.790 -5.114 1.00 0.00 H new ATOM 0 HA GLU A 17 5.393 -3.072 -2.652 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.766 -2.453 -4.181 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.069 -0.971 -3.556 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.111 -1.490 -1.597 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.832 -2.666 -1.367 1.00 0.00 H new ATOM 53 N ARG A 18 4.889 -0.979 -5.158 1.00 0.00 N ATOM 54 CA ARG A 18 4.013 0.075 -5.641 1.00 0.00 C ATOM 55 C ARG A 18 2.633 -0.494 -5.979 1.00 0.00 C ATOM 56 O ARG A 18 1.619 0.176 -5.794 1.00 0.00 O ATOM 57 CB ARG A 18 4.596 0.750 -6.883 1.00 0.00 C ATOM 58 CG ARG A 18 5.607 1.832 -6.495 1.00 0.00 C ATOM 59 CD ARG A 18 6.121 2.570 -7.733 1.00 0.00 C ATOM 60 NE ARG A 18 6.929 3.742 -7.324 1.00 0.00 N ATOM 61 CZ ARG A 18 7.346 4.706 -8.172 1.00 0.00 C ATOM 62 NH1 ARG A 18 7.033 4.648 -9.483 1.00 0.00 N ATOM 63 NH2 ARG A 18 8.063 5.709 -7.698 1.00 0.00 N ATOM 0 H ARG A 18 5.642 -1.234 -5.797 1.00 0.00 H new ATOM 0 HA ARG A 18 3.920 0.817 -4.848 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.080 0.004 -7.513 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.793 1.192 -7.472 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.141 2.542 -5.811 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.444 1.379 -5.963 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.724 1.897 -8.344 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.282 2.893 -8.349 1.00 0.00 H new ATOM 0 HE ARG A 18 7.186 3.826 -6.341 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.477 3.871 -9.841 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.352 5.381 -10.116 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.293 5.747 -6.705 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.386 6.446 -8.325 1.00 0.00 H new ATOM 73 N GLN A 19 2.641 -1.726 -6.468 1.00 0.00 N ATOM 74 CA GLN A 19 1.403 -2.394 -6.834 1.00 0.00 C ATOM 75 C GLN A 19 0.435 -2.401 -5.649 1.00 0.00 C ATOM 76 O GLN A 19 -0.761 -2.164 -5.819 1.00 0.00 O ATOM 77 CB GLN A 19 1.673 -3.815 -7.331 1.00 0.00 C ATOM 78 CG GLN A 19 0.401 -4.664 -7.283 1.00 0.00 C ATOM 79 CD GLN A 19 -0.685 -4.075 -8.187 1.00 0.00 C ATOM 80 OE1 GLN A 19 -0.470 -3.786 -9.352 1.00 0.00 O ATOM 81 NE2 GLN A 19 -1.862 -3.916 -7.586 1.00 0.00 N ATOM 0 H GLN A 19 3.485 -2.279 -6.619 1.00 0.00 H new ATOM 0 HA GLN A 19 0.942 -1.841 -7.652 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.053 -3.781 -8.352 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.447 -4.278 -6.718 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.627 -5.683 -7.597 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.035 -4.720 -6.258 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.974 -4.179 -6.607 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.652 -3.531 -8.105 1.00 0.00 H new ATOM 88 N VAL A 20 0.986 -2.676 -4.477 1.00 0.00 N ATOM 89 CA VAL A 20 0.185 -2.717 -3.264 1.00 0.00 C ATOM 90 C VAL A 20 -0.137 -1.288 -2.822 1.00 0.00 C ATOM 91 O VAL A 20 -1.169 -1.045 -2.199 1.00 0.00 O ATOM 92 CB VAL A 20 0.910 -3.527 -2.186 1.00 0.00 C ATOM 93 CG1 VAL A 20 0.099 -3.562 -0.890 1.00 0.00 C ATOM 94 CG2 VAL A 20 1.217 -4.942 -2.679 1.00 0.00 C ATOM 0 H VAL A 20 1.977 -2.873 -4.340 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.763 -3.222 -3.449 1.00 0.00 H new ATOM 0 HB VAL A 20 1.858 -3.032 -1.975 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.636 -4.143 -0.140 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.047 -2.546 -0.525 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.871 -4.022 -1.080 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.732 -5.497 -1.895 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.286 -5.450 -2.931 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.852 -4.889 -3.563 1.00 0.00 H new ATOM 104 N LEU A 21 0.764 -0.379 -3.165 1.00 0.00 N ATOM 105 CA LEU A 21 0.588 1.020 -2.810 1.00 0.00 C ATOM 106 C LEU A 21 -0.658 1.564 -3.509 1.00 0.00 C ATOM 107 O LEU A 21 -1.398 2.361 -2.934 1.00 0.00 O ATOM 108 CB LEU A 21 1.860 1.813 -3.113 1.00 0.00 C ATOM 109 CG LEU A 21 2.344 2.754 -2.008 1.00 0.00 C ATOM 110 CD1 LEU A 21 3.325 3.789 -2.559 1.00 0.00 C ATOM 111 CD2 LEU A 21 1.161 3.411 -1.292 1.00 0.00 C ATOM 0 H LEU A 21 1.618 -0.583 -3.685 1.00 0.00 H new ATOM 0 HA LEU A 21 0.424 1.125 -1.738 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.660 1.107 -3.337 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.691 2.401 -4.015 1.00 0.00 H new ATOM 0 HG LEU A 21 2.883 2.163 -1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.653 4.445 -1.753 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.189 3.280 -2.987 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.834 4.381 -3.331 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.532 4.075 -0.511 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.575 3.986 -2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.533 2.641 -0.845 1.00 0.00 H new ATOM 122 N LYS A 22 -0.853 1.113 -4.740 1.00 0.00 N ATOM 123 CA LYS A 22 -1.998 1.545 -5.524 1.00 0.00 C ATOM 124 C LYS A 22 -3.279 0.998 -4.891 1.00 0.00 C ATOM 125 O LYS A 22 -4.259 1.725 -4.738 1.00 0.00 O ATOM 126 CB LYS A 22 -1.819 1.155 -6.992 1.00 0.00 C ATOM 127 CG LYS A 22 -3.016 1.610 -7.830 1.00 0.00 C ATOM 128 CD LYS A 22 -3.885 0.418 -8.237 1.00 0.00 C ATOM 129 CE LYS A 22 -4.826 0.793 -9.385 1.00 0.00 C ATOM 130 NZ LYS A 22 -4.346 0.213 -10.658 1.00 0.00 N ATOM 0 H LYS A 22 -0.237 0.452 -5.214 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.079 2.632 -5.516 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.906 1.604 -7.382 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.703 0.074 -7.073 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.613 2.322 -7.261 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.664 2.129 -8.721 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.249 -0.414 -8.540 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.467 0.078 -7.380 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.832 0.433 -9.171 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.888 1.878 -9.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.995 0.477 -11.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.395 0.577 -10.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.310 -0.823 -10.576 1.00 0.00 H new ATOM 139 N LEU A 23 -3.230 -0.280 -4.544 1.00 0.00 N ATOM 140 CA LEU A 23 -4.376 -0.933 -3.934 1.00 0.00 C ATOM 141 C LEU A 23 -4.558 -0.406 -2.509 1.00 0.00 C ATOM 142 O LEU A 23 -5.609 0.139 -2.176 1.00 0.00 O ATOM 143 CB LEU A 23 -4.228 -2.455 -4.012 1.00 0.00 C ATOM 144 CG LEU A 23 -4.390 -3.213 -2.693 1.00 0.00 C ATOM 145 CD1 LEU A 23 -5.443 -4.317 -2.821 1.00 0.00 C ATOM 146 CD2 LEU A 23 -3.045 -3.757 -2.206 1.00 0.00 C ATOM 0 H LEU A 23 -2.415 -0.880 -4.674 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.288 -0.695 -4.482 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.964 -2.836 -4.720 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.244 -2.684 -4.421 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.748 -2.513 -1.937 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.539 -4.841 -1.870 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.402 -3.875 -3.090 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.139 -5.022 -3.594 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.187 -4.292 -1.267 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.636 -4.438 -2.953 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.352 -2.930 -2.051 1.00 0.00 H new ATOM 157 N ILE A 24 -3.519 -0.588 -1.708 1.00 0.00 N ATOM 158 CA ILE A 24 -3.552 -0.137 -0.326 1.00 0.00 C ATOM 159 C ILE A 24 -4.109 1.287 -0.272 1.00 0.00 C ATOM 160 O ILE A 24 -4.801 1.651 0.678 1.00 0.00 O ATOM 161 CB ILE A 24 -2.172 -0.282 0.317 1.00 0.00 C ATOM 162 CG1 ILE A 24 -2.290 -0.480 1.829 1.00 0.00 C ATOM 163 CG2 ILE A 24 -1.273 0.905 -0.037 1.00 0.00 C ATOM 164 CD1 ILE A 24 -1.024 -1.125 2.399 1.00 0.00 C ATOM 0 H ILE A 24 -2.649 -1.041 -1.988 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.221 -0.764 0.264 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.699 -1.176 -0.089 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.462 0.482 2.313 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.153 -1.107 2.051 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.298 0.776 0.433 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.150 0.958 -1.119 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.730 1.827 0.322 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.135 -1.254 3.476 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.868 -2.097 1.931 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.166 -0.484 2.197 1.00 0.00 H new ATOM 175 N ASP A 25 -3.785 2.054 -1.303 1.00 0.00 N ATOM 176 CA ASP A 25 -4.246 3.431 -1.384 1.00 0.00 C ATOM 177 C ASP A 25 -5.773 3.450 -1.453 1.00 0.00 C ATOM 178 O ASP A 25 -6.419 4.246 -0.772 1.00 0.00 O ATOM 179 CB ASP A 25 -3.706 4.117 -2.641 1.00 0.00 C ATOM 180 CG ASP A 25 -4.225 5.538 -2.874 1.00 0.00 C ATOM 181 OD1 ASP A 25 -4.477 6.291 -1.921 1.00 0.00 O ATOM 182 OD2 ASP A 25 -4.372 5.868 -4.112 1.00 0.00 O ATOM 0 H ASP A 25 -3.210 1.749 -2.088 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.888 3.960 -0.501 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.618 4.149 -2.581 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.960 3.507 -3.508 1.00 0.00 H new ATOM 187 N GLU A 26 -6.308 2.565 -2.281 1.00 0.00 N ATOM 188 CA GLU A 26 -7.748 2.469 -2.447 1.00 0.00 C ATOM 189 C GLU A 26 -8.418 2.163 -1.107 1.00 0.00 C ATOM 190 O GLU A 26 -9.339 2.867 -0.694 1.00 0.00 O ATOM 191 CB GLU A 26 -8.111 1.416 -3.494 1.00 0.00 C ATOM 192 CG GLU A 26 -9.580 1.535 -3.906 1.00 0.00 C ATOM 193 CD GLU A 26 -10.292 0.184 -3.793 1.00 0.00 C ATOM 194 OE1 GLU A 26 -10.527 -0.301 -2.677 1.00 0.00 O ATOM 195 OE2 GLU A 26 -10.605 -0.362 -4.918 1.00 0.00 O ATOM 0 H GLU A 26 -5.769 1.907 -2.845 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.117 3.431 -2.804 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -7.473 1.534 -4.370 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.921 0.420 -3.094 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -10.081 2.268 -3.274 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -9.646 1.900 -4.931 1.00 0.00 H new ATOM 201 N GLY A 27 -7.930 1.114 -0.463 1.00 0.00 N ATOM 202 CA GLY A 27 -8.469 0.706 0.823 1.00 0.00 C ATOM 203 C GLY A 27 -8.563 -0.819 0.920 1.00 0.00 C ATOM 204 O GLY A 27 -9.211 -1.458 0.092 1.00 0.00 O ATOM 0 H GLY A 27 -7.166 0.533 -0.808 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.835 1.086 1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.457 1.144 0.963 1.00 0.00 H new ATOM 208 N TYR A 28 -7.907 -1.356 1.938 1.00 0.00 N ATOM 209 CA TYR A 28 -7.907 -2.793 2.153 1.00 0.00 C ATOM 210 C TYR A 28 -7.424 -3.137 3.565 1.00 0.00 C ATOM 211 O TYR A 28 -7.979 -4.022 4.215 1.00 0.00 O ATOM 212 CB TYR A 28 -6.923 -3.372 1.136 1.00 0.00 C ATOM 213 CG TYR A 28 -7.382 -3.245 -0.318 1.00 0.00 C ATOM 214 CD1 TYR A 28 -8.289 -4.148 -0.837 1.00 0.00 C ATOM 215 CD2 TYR A 28 -6.890 -2.228 -1.111 1.00 0.00 C ATOM 216 CE1 TYR A 28 -8.721 -4.027 -2.206 1.00 0.00 C ATOM 217 CE2 TYR A 28 -7.324 -2.107 -2.478 1.00 0.00 C ATOM 218 CZ TYR A 28 -8.217 -3.013 -2.958 1.00 0.00 C ATOM 219 OH TYR A 28 -8.626 -2.900 -4.250 1.00 0.00 O ATOM 0 H TYR A 28 -7.372 -0.822 2.623 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.913 -3.197 2.039 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.963 -2.869 1.248 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -6.759 -4.425 1.364 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.674 -4.944 -0.217 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.179 -1.523 -0.706 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.429 -4.726 -2.625 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -6.949 -1.314 -3.108 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.185 -2.130 -4.666 1.00 0.00 H new ATOM 228 N THR A 29 -6.399 -2.417 3.996 1.00 0.00 N ATOM 229 CA THR A 29 -5.838 -2.634 5.318 1.00 0.00 C ATOM 230 C THR A 29 -4.852 -3.804 5.292 1.00 0.00 C ATOM 231 O THR A 29 -3.639 -3.599 5.332 1.00 0.00 O ATOM 232 CB THR A 29 -6.995 -2.837 6.297 1.00 0.00 C ATOM 233 OG1 THR A 29 -8.025 -1.989 5.796 1.00 0.00 O ATOM 234 CG2 THR A 29 -6.692 -2.273 7.688 1.00 0.00 C ATOM 0 H THR A 29 -5.943 -1.683 3.454 1.00 0.00 H new ATOM 0 HA THR A 29 -5.262 -1.770 5.650 1.00 0.00 H new ATOM 0 HB THR A 29 -7.220 -3.900 6.378 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.815 -2.060 6.371 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.546 -2.444 8.344 1.00 0.00 H new ATOM 0 HG22 THR A 29 -5.814 -2.771 8.099 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.500 -1.203 7.613 1.00 0.00 H new ATOM 242 N ASN A 30 -5.408 -5.004 5.226 1.00 0.00 N ATOM 243 CA ASN A 30 -4.593 -6.206 5.194 1.00 0.00 C ATOM 244 C ASN A 30 -5.427 -7.369 4.656 1.00 0.00 C ATOM 245 O ASN A 30 -5.020 -8.048 3.714 1.00 0.00 O ATOM 246 CB ASN A 30 -4.109 -6.580 6.596 1.00 0.00 C ATOM 247 CG ASN A 30 -3.389 -5.406 7.260 1.00 0.00 C ATOM 248 OD1 ASN A 30 -3.996 -4.505 7.817 1.00 0.00 O ATOM 249 ND2 ASN A 30 -2.063 -5.462 7.168 1.00 0.00 N ATOM 0 H ASN A 30 -6.414 -5.170 5.194 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.732 -6.012 4.555 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.958 -6.884 7.208 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.437 -7.436 6.536 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.492 -4.723 7.577 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.618 -6.244 6.688 1.00 0.00 H new ATOM 255 N HIS A 31 -6.582 -7.564 5.277 1.00 0.00 N ATOM 256 CA HIS A 31 -7.478 -8.634 4.871 1.00 0.00 C ATOM 257 C HIS A 31 -7.819 -8.484 3.388 1.00 0.00 C ATOM 258 O HIS A 31 -7.809 -9.462 2.641 1.00 0.00 O ATOM 259 CB HIS A 31 -8.720 -8.669 5.764 1.00 0.00 C ATOM 260 CG HIS A 31 -9.866 -7.826 5.257 1.00 0.00 C ATOM 261 ND1 HIS A 31 -10.912 -8.350 4.517 1.00 0.00 N ATOM 262 CD2 HIS A 31 -10.120 -6.493 5.393 1.00 0.00 C ATOM 263 CE1 HIS A 31 -11.751 -7.367 4.224 1.00 0.00 C ATOM 264 NE2 HIS A 31 -11.258 -6.217 4.768 1.00 0.00 N ATOM 0 H HIS A 31 -6.917 -7.000 6.058 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.982 -9.596 4.998 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.057 -9.701 5.860 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -8.446 -8.329 6.763 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -9.500 -5.782 5.920 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -12.664 -7.460 3.655 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -11.693 -5.296 4.705 1.00 0.00 H new ATOM 271 N GLY A 32 -8.114 -7.250 3.003 1.00 0.00 N ATOM 272 CA GLY A 32 -8.458 -6.958 1.622 1.00 0.00 C ATOM 273 C GLY A 32 -7.284 -7.259 0.689 1.00 0.00 C ATOM 274 O GLY A 32 -7.443 -7.952 -0.315 1.00 0.00 O ATOM 0 H GLY A 32 -8.122 -6.441 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.324 -7.551 1.326 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.742 -5.910 1.528 1.00 0.00 H new ATOM 278 N ILE A 33 -6.128 -6.723 1.054 1.00 0.00 N ATOM 279 CA ILE A 33 -4.926 -6.924 0.262 1.00 0.00 C ATOM 280 C ILE A 33 -4.650 -8.424 0.134 1.00 0.00 C ATOM 281 O ILE A 33 -3.888 -8.847 -0.734 1.00 0.00 O ATOM 282 CB ILE A 33 -3.756 -6.133 0.852 1.00 0.00 C ATOM 283 CG1 ILE A 33 -4.077 -4.637 0.904 1.00 0.00 C ATOM 284 CG2 ILE A 33 -2.463 -6.416 0.088 1.00 0.00 C ATOM 285 CD1 ILE A 33 -2.817 -3.817 1.185 1.00 0.00 C ATOM 0 H ILE A 33 -5.998 -6.150 1.888 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.066 -6.537 -0.747 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.602 -6.465 1.879 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.517 -4.322 -0.042 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.819 -4.447 1.679 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.648 -5.842 0.527 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.231 -7.479 0.147 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.587 -6.129 -0.956 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.072 -2.758 1.217 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.394 -4.117 2.143 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.086 -3.991 0.395 1.00 0.00 H new ATOM 296 N SER A 34 -5.288 -9.187 1.010 1.00 0.00 N ATOM 297 CA SER A 34 -5.122 -10.630 1.005 1.00 0.00 C ATOM 298 C SER A 34 -6.142 -11.271 0.062 1.00 0.00 C ATOM 299 O SER A 34 -5.793 -12.141 -0.735 1.00 0.00 O ATOM 300 CB SER A 34 -5.267 -11.207 2.415 1.00 0.00 C ATOM 301 OG SER A 34 -6.582 -11.702 2.657 1.00 0.00 O ATOM 0 H SER A 34 -5.920 -8.833 1.728 1.00 0.00 H new ATOM 0 HA SER A 34 -4.116 -10.857 0.651 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.545 -12.012 2.553 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.029 -10.436 3.148 1.00 0.00 H new ATOM 0 HG SER A 34 -7.197 -10.949 2.781 1.00 0.00 H new ATOM 306 N GLU A 35 -7.379 -10.818 0.184 1.00 0.00 N ATOM 307 CA GLU A 35 -8.453 -11.336 -0.648 1.00 0.00 C ATOM 308 C GLU A 35 -8.293 -10.845 -2.087 1.00 0.00 C ATOM 309 O GLU A 35 -8.719 -11.514 -3.027 1.00 0.00 O ATOM 310 CB GLU A 35 -9.820 -10.948 -0.083 1.00 0.00 C ATOM 311 CG GLU A 35 -10.363 -12.040 0.841 1.00 0.00 C ATOM 312 CD GLU A 35 -11.549 -12.761 0.199 1.00 0.00 C ATOM 313 OE1 GLU A 35 -11.369 -13.504 -0.779 1.00 0.00 O ATOM 314 OE2 GLU A 35 -12.691 -12.529 0.751 1.00 0.00 O ATOM 0 H GLU A 35 -7.664 -10.097 0.847 1.00 0.00 H new ATOM 0 HA GLU A 35 -8.394 -12.424 -0.649 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.737 -10.010 0.466 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -10.520 -10.778 -0.901 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.574 -12.758 1.064 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.671 -11.599 1.789 1.00 0.00 H new ATOM 320 N LYS A 36 -7.678 -9.677 -2.215 1.00 0.00 N ATOM 321 CA LYS A 36 -7.456 -9.087 -3.524 1.00 0.00 C ATOM 322 C LYS A 36 -6.071 -9.488 -4.032 1.00 0.00 C ATOM 323 O LYS A 36 -5.935 -9.996 -5.144 1.00 0.00 O ATOM 324 CB LYS A 36 -7.681 -7.575 -3.475 1.00 0.00 C ATOM 325 CG LYS A 36 -7.890 -7.005 -4.880 1.00 0.00 C ATOM 326 CD LYS A 36 -7.212 -5.642 -5.025 1.00 0.00 C ATOM 327 CE LYS A 36 -7.208 -5.184 -6.485 1.00 0.00 C ATOM 328 NZ LYS A 36 -8.571 -4.797 -6.911 1.00 0.00 N ATOM 0 H LYS A 36 -7.327 -9.124 -1.433 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.181 -9.470 -4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.550 -7.353 -2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.824 -7.091 -3.006 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.487 -7.696 -5.620 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.957 -6.908 -5.082 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.731 -4.906 -4.411 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.188 -5.700 -4.656 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.530 -4.339 -6.605 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.835 -5.986 -7.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.527 -4.347 -7.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.173 -5.644 -6.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.972 -4.127 -6.224 1.00 0.00 H new ATOM 337 N LEU A 37 -5.074 -9.243 -3.193 1.00 0.00 N ATOM 338 CA LEU A 37 -3.703 -9.572 -3.543 1.00 0.00 C ATOM 339 C LEU A 37 -3.379 -10.984 -3.048 1.00 0.00 C ATOM 340 O LEU A 37 -2.217 -11.312 -2.814 1.00 0.00 O ATOM 341 CB LEU A 37 -2.745 -8.502 -3.017 1.00 0.00 C ATOM 342 CG LEU A 37 -1.832 -7.850 -4.058 1.00 0.00 C ATOM 343 CD1 LEU A 37 -2.651 -7.139 -5.138 1.00 0.00 C ATOM 344 CD2 LEU A 37 -0.825 -6.910 -3.391 1.00 0.00 C ATOM 0 H LEU A 37 -5.189 -8.820 -2.272 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.577 -9.576 -4.626 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.333 -7.720 -2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -2.120 -8.950 -2.244 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.261 -8.636 -4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -1.978 -6.684 -5.865 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.294 -7.861 -5.641 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.265 -6.365 -4.678 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.188 -6.460 -4.152 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.359 -6.126 -2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.209 -7.474 -2.690 1.00 0.00 H new ATOM 355 N HIS A 38 -4.428 -11.779 -2.901 1.00 0.00 N ATOM 356 CA HIS A 38 -4.270 -13.148 -2.439 1.00 0.00 C ATOM 357 C HIS A 38 -3.585 -13.151 -1.071 1.00 0.00 C ATOM 358 O HIS A 38 -2.841 -12.227 -0.743 1.00 0.00 O ATOM 359 CB HIS A 38 -3.525 -13.990 -3.476 1.00 0.00 C ATOM 360 CG HIS A 38 -4.363 -14.373 -4.673 1.00 0.00 C ATOM 361 ND1 HIS A 38 -5.631 -14.917 -4.557 1.00 0.00 N ATOM 362 CD2 HIS A 38 -4.102 -14.283 -6.009 1.00 0.00 C ATOM 363 CE1 HIS A 38 -6.101 -15.142 -5.775 1.00 0.00 C ATOM 364 NE2 HIS A 38 -5.154 -14.749 -6.673 1.00 0.00 N ATOM 0 H HIS A 38 -5.391 -11.502 -3.093 1.00 0.00 H new ATOM 0 HA HIS A 38 -5.250 -13.610 -2.318 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.651 -13.436 -3.819 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.158 -14.898 -2.997 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -3.195 -13.898 -6.451 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.066 -15.563 -6.015 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -5.239 -14.804 -7.688 1.00 0.00 H new ATOM 371 N ILE A 39 -3.859 -14.200 -0.309 1.00 0.00 N ATOM 372 CA ILE A 39 -3.279 -14.336 1.016 1.00 0.00 C ATOM 373 C ILE A 39 -1.831 -13.844 0.986 1.00 0.00 C ATOM 374 O ILE A 39 -0.974 -14.465 0.358 1.00 0.00 O ATOM 375 CB ILE A 39 -3.432 -15.771 1.524 1.00 0.00 C ATOM 376 CG1 ILE A 39 -4.904 -16.115 1.761 1.00 0.00 C ATOM 377 CG2 ILE A 39 -2.579 -16.004 2.773 1.00 0.00 C ATOM 378 CD1 ILE A 39 -5.241 -17.498 1.201 1.00 0.00 C ATOM 0 H ILE A 39 -4.476 -14.964 -0.585 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.813 -13.712 1.732 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.064 -16.448 0.753 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.120 -16.089 2.829 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.537 -15.364 1.289 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.706 -17.032 3.114 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.530 -15.827 2.535 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.893 -15.319 3.561 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.293 -17.718 1.383 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.047 -17.513 0.128 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.623 -18.250 1.692 1.00 0.00 H new ATOM 389 N SER A 40 -1.601 -12.735 1.673 1.00 0.00 N ATOM 390 CA SER A 40 -0.270 -12.154 1.734 1.00 0.00 C ATOM 391 C SER A 40 -0.274 -10.933 2.655 1.00 0.00 C ATOM 392 O SER A 40 0.182 -9.858 2.270 1.00 0.00 O ATOM 393 CB SER A 40 0.223 -11.764 0.339 1.00 0.00 C ATOM 394 OG SER A 40 1.550 -12.225 0.094 1.00 0.00 O ATOM 0 H SER A 40 -2.314 -12.223 2.193 1.00 0.00 H new ATOM 0 HA SER A 40 0.413 -12.902 2.137 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.449 -12.178 -0.412 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.190 -10.680 0.233 1.00 0.00 H new ATOM 0 HG SER A 40 1.758 -12.130 -0.859 1.00 0.00 H new ATOM 399 N ILE A 41 -0.795 -11.139 3.857 1.00 0.00 N ATOM 400 CA ILE A 41 -0.863 -10.070 4.837 1.00 0.00 C ATOM 401 C ILE A 41 0.510 -9.890 5.485 1.00 0.00 C ATOM 402 O ILE A 41 0.882 -8.780 5.863 1.00 0.00 O ATOM 403 CB ILE A 41 -1.988 -10.334 5.840 1.00 0.00 C ATOM 404 CG1 ILE A 41 -3.359 -10.169 5.181 1.00 0.00 C ATOM 405 CG2 ILE A 41 -1.837 -9.449 7.079 1.00 0.00 C ATOM 406 CD1 ILE A 41 -4.480 -10.251 6.219 1.00 0.00 C ATOM 0 H ILE A 41 -1.174 -12.032 4.173 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.113 -9.125 4.354 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.913 -11.369 6.173 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.405 -9.210 4.665 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.499 -10.943 4.427 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.649 -9.657 7.776 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -0.882 -9.659 7.562 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.872 -8.400 6.784 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.444 -10.131 5.724 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.446 -11.221 6.716 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -4.350 -9.460 6.958 1.00 0.00 H new ATOM 417 N LYS A 42 1.227 -10.999 5.597 1.00 0.00 N ATOM 418 CA LYS A 42 2.551 -10.978 6.194 1.00 0.00 C ATOM 419 C LYS A 42 3.505 -10.204 5.283 1.00 0.00 C ATOM 420 O LYS A 42 4.186 -9.282 5.732 1.00 0.00 O ATOM 421 CB LYS A 42 3.020 -12.399 6.510 1.00 0.00 C ATOM 422 CG LYS A 42 3.936 -12.417 7.735 1.00 0.00 C ATOM 423 CD LYS A 42 3.645 -13.631 8.619 1.00 0.00 C ATOM 424 CE LYS A 42 4.897 -14.062 9.387 1.00 0.00 C ATOM 425 NZ LYS A 42 4.794 -15.481 9.793 1.00 0.00 N ATOM 0 H LYS A 42 0.915 -11.918 5.284 1.00 0.00 H new ATOM 0 HA LYS A 42 2.528 -10.455 7.150 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.156 -13.039 6.689 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.549 -12.810 5.650 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.978 -12.437 7.414 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.797 -11.502 8.311 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.847 -13.391 9.322 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.289 -14.457 8.003 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.780 -13.919 8.764 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.024 -13.434 10.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.652 -15.757 10.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.963 -15.608 10.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.695 -16.078 8.947 1.00 0.00 H new ATOM 434 N THR A 43 3.523 -10.606 4.022 1.00 0.00 N ATOM 435 CA THR A 43 4.382 -9.959 3.043 1.00 0.00 C ATOM 436 C THR A 43 4.106 -8.455 3.000 1.00 0.00 C ATOM 437 O THR A 43 5.023 -7.658 2.809 1.00 0.00 O ATOM 438 CB THR A 43 4.171 -10.655 1.696 1.00 0.00 C ATOM 439 OG1 THR A 43 5.282 -10.234 0.909 1.00 0.00 O ATOM 440 CG2 THR A 43 2.954 -10.115 0.943 1.00 0.00 C ATOM 0 H THR A 43 2.957 -11.371 3.654 1.00 0.00 H new ATOM 0 HA THR A 43 5.433 -10.056 3.315 1.00 0.00 H new ATOM 0 HB THR A 43 4.053 -11.727 1.856 1.00 0.00 H new ATOM 0 HG1 THR A 43 5.225 -10.640 0.019 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.850 -10.642 -0.005 1.00 0.00 H new ATOM 0 HG22 THR A 43 2.057 -10.268 1.544 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.087 -9.050 0.753 1.00 0.00 H new ATOM 448 N VAL A 44 2.839 -8.114 3.182 1.00 0.00 N ATOM 449 CA VAL A 44 2.431 -6.720 3.166 1.00 0.00 C ATOM 450 C VAL A 44 3.182 -5.961 4.261 1.00 0.00 C ATOM 451 O VAL A 44 3.635 -4.837 4.045 1.00 0.00 O ATOM 452 CB VAL A 44 0.911 -6.618 3.303 1.00 0.00 C ATOM 453 CG1 VAL A 44 0.481 -5.179 3.596 1.00 0.00 C ATOM 454 CG2 VAL A 44 0.211 -7.156 2.055 1.00 0.00 C ATOM 0 H VAL A 44 2.082 -8.779 3.341 1.00 0.00 H new ATOM 0 HA VAL A 44 2.690 -6.257 2.214 1.00 0.00 H new ATOM 0 HB VAL A 44 0.609 -7.236 4.149 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.604 -5.135 3.689 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.938 -4.845 4.527 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.802 -4.530 2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.869 -7.072 2.179 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.523 -6.578 1.185 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.479 -8.203 1.910 1.00 0.00 H new ATOM 464 N GLU A 45 3.292 -6.604 5.415 1.00 0.00 N ATOM 465 CA GLU A 45 3.981 -6.004 6.544 1.00 0.00 C ATOM 466 C GLU A 45 5.390 -5.567 6.137 1.00 0.00 C ATOM 467 O GLU A 45 5.800 -4.443 6.418 1.00 0.00 O ATOM 468 CB GLU A 45 4.027 -6.967 7.733 1.00 0.00 C ATOM 469 CG GLU A 45 3.211 -6.427 8.908 1.00 0.00 C ATOM 470 CD GLU A 45 2.726 -7.565 9.807 1.00 0.00 C ATOM 471 OE1 GLU A 45 3.460 -8.540 10.024 1.00 0.00 O ATOM 472 OE2 GLU A 45 1.539 -7.412 10.289 1.00 0.00 O ATOM 0 H GLU A 45 2.915 -7.535 5.592 1.00 0.00 H new ATOM 0 HA GLU A 45 3.424 -5.120 6.855 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.638 -7.940 7.433 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.061 -7.119 8.043 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.819 -5.733 9.489 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.356 -5.865 8.534 1.00 0.00 H new ATOM 478 N THR A 46 6.091 -6.480 5.480 1.00 0.00 N ATOM 479 CA THR A 46 7.445 -6.203 5.031 1.00 0.00 C ATOM 480 C THR A 46 7.430 -5.181 3.893 1.00 0.00 C ATOM 481 O THR A 46 8.296 -4.310 3.825 1.00 0.00 O ATOM 482 CB THR A 46 8.094 -7.533 4.643 1.00 0.00 C ATOM 483 OG1 THR A 46 8.301 -8.194 5.889 1.00 0.00 O ATOM 484 CG2 THR A 46 9.506 -7.353 4.080 1.00 0.00 C ATOM 0 H THR A 46 5.747 -7.412 5.248 1.00 0.00 H new ATOM 0 HA THR A 46 8.041 -5.752 5.824 1.00 0.00 H new ATOM 0 HB THR A 46 7.470 -8.040 3.907 1.00 0.00 H new ATOM 0 HG1 THR A 46 8.717 -9.067 5.731 1.00 0.00 H new ATOM 0 HG21 THR A 46 9.921 -8.327 3.821 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.465 -6.727 3.189 1.00 0.00 H new ATOM 0 HG23 THR A 46 10.138 -6.877 4.829 1.00 0.00 H new ATOM 492 N HIS A 47 6.436 -5.320 3.028 1.00 0.00 N ATOM 493 CA HIS A 47 6.298 -4.418 1.896 1.00 0.00 C ATOM 494 C HIS A 47 6.009 -3.003 2.402 1.00 0.00 C ATOM 495 O HIS A 47 6.544 -2.028 1.872 1.00 0.00 O ATOM 496 CB HIS A 47 5.234 -4.928 0.921 1.00 0.00 C ATOM 497 CG HIS A 47 4.022 -4.035 0.812 1.00 0.00 C ATOM 498 ND1 HIS A 47 3.163 -3.806 1.871 1.00 0.00 N ATOM 499 CD2 HIS A 47 3.537 -3.318 -0.242 1.00 0.00 C ATOM 500 CE1 HIS A 47 2.205 -2.985 1.462 1.00 0.00 C ATOM 501 NE2 HIS A 47 2.439 -2.684 0.152 1.00 0.00 N ATOM 0 H HIS A 47 5.719 -6.043 3.088 1.00 0.00 H new ATOM 0 HA HIS A 47 7.233 -4.384 1.337 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.683 -5.036 -0.066 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.914 -5.921 1.236 1.00 0.00 H new ATOM 0 HD1 HIS A 47 3.251 -4.201 2.807 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.972 -3.274 -1.229 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.384 -2.619 2.061 1.00 0.00 H new ATOM 508 N ARG A 48 5.162 -2.932 3.417 1.00 0.00 N ATOM 509 CA ARG A 48 4.796 -1.651 3.999 1.00 0.00 C ATOM 510 C ARG A 48 6.050 -0.861 4.375 1.00 0.00 C ATOM 511 O ARG A 48 6.147 0.331 4.085 1.00 0.00 O ATOM 512 CB ARG A 48 3.929 -1.840 5.245 1.00 0.00 C ATOM 513 CG ARG A 48 3.702 -0.510 5.962 1.00 0.00 C ATOM 514 CD ARG A 48 3.071 -0.728 7.339 1.00 0.00 C ATOM 515 NE ARG A 48 4.128 -0.799 8.374 1.00 0.00 N ATOM 516 CZ ARG A 48 3.905 -1.136 9.661 1.00 0.00 C ATOM 517 NH1 ARG A 48 2.658 -1.435 10.085 1.00 0.00 N ATOM 518 NH2 ARG A 48 4.923 -1.168 10.500 1.00 0.00 N ATOM 0 H ARG A 48 4.718 -3.741 3.852 1.00 0.00 H new ATOM 0 HA ARG A 48 4.225 -1.099 3.252 1.00 0.00 H new ATOM 0 HB2 ARG A 48 2.969 -2.273 4.962 1.00 0.00 H new ATOM 0 HB3 ARG A 48 4.410 -2.545 5.923 1.00 0.00 H new ATOM 0 HG2 ARG A 48 4.651 0.014 6.072 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.055 0.126 5.358 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.382 0.086 7.566 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.488 -1.649 7.339 1.00 0.00 H new ATOM 0 HE ARG A 48 5.085 -0.579 8.096 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.876 -1.407 9.430 1.00 0.00 H new ATOM 0 HH12 ARG A 48 2.498 -1.689 11.060 1.00 0.00 H new ATOM 0 HH21 ARG A 48 5.862 -0.940 10.172 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.771 -1.421 11.476 1.00 0.00 H new ATOM 528 N MET A 49 6.980 -1.555 5.013 1.00 0.00 N ATOM 529 CA MET A 49 8.225 -0.932 5.431 1.00 0.00 C ATOM 530 C MET A 49 9.143 -0.682 4.232 1.00 0.00 C ATOM 531 O MET A 49 10.034 0.164 4.294 1.00 0.00 O ATOM 532 CB MET A 49 8.937 -1.839 6.437 1.00 0.00 C ATOM 533 CG MET A 49 9.488 -1.026 7.611 1.00 0.00 C ATOM 534 SD MET A 49 10.873 -0.039 7.074 1.00 0.00 S ATOM 535 CE MET A 49 11.091 0.998 8.510 1.00 0.00 C ATOM 0 H MET A 49 6.897 -2.543 5.251 1.00 0.00 H new ATOM 0 HA MET A 49 7.992 0.027 5.893 1.00 0.00 H new ATOM 0 HB2 MET A 49 8.243 -2.594 6.806 1.00 0.00 H new ATOM 0 HB3 MET A 49 9.751 -2.369 5.942 1.00 0.00 H new ATOM 0 HG2 MET A 49 8.707 -0.382 8.016 1.00 0.00 H new ATOM 0 HG3 MET A 49 9.797 -1.695 8.414 1.00 0.00 H new ATOM 0 HE1 MET A 49 11.924 1.681 8.342 1.00 0.00 H new ATOM 0 HE2 MET A 49 10.181 1.571 8.686 1.00 0.00 H new ATOM 0 HE3 MET A 49 11.302 0.376 9.380 1.00 0.00 H new ATOM 543 N ASN A 50 8.892 -1.432 3.168 1.00 0.00 N ATOM 544 CA ASN A 50 9.684 -1.301 1.958 1.00 0.00 C ATOM 545 C ASN A 50 9.370 0.039 1.289 1.00 0.00 C ATOM 546 O ASN A 50 10.271 0.842 1.046 1.00 0.00 O ATOM 547 CB ASN A 50 9.353 -2.415 0.960 1.00 0.00 C ATOM 548 CG ASN A 50 10.554 -2.718 0.062 1.00 0.00 C ATOM 549 OD1 ASN A 50 10.730 -1.841 -0.921 1.00 0.00 O flip ATOM 550 ND2 ASN A 50 11.272 -3.688 0.249 1.00 0.00 N flip ATOM 0 H ASN A 50 8.152 -2.132 3.120 1.00 0.00 H new ATOM 0 HA ASN A 50 10.736 -1.364 2.236 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.060 -3.316 1.499 1.00 0.00 H new ATOM 0 HB3 ASN A 50 8.501 -2.119 0.348 1.00 0.00 H new ATOM 0 HD21 ASN A 50 11.080 -4.323 1.024 1.00 0.00 H new ATOM 0 HD22 ASN A 50 12.064 -3.863 -0.370 1.00 0.00 H new ATOM 556 N MET A 51 8.091 0.241 1.013 1.00 0.00 N ATOM 557 CA MET A 51 7.646 1.471 0.378 1.00 0.00 C ATOM 558 C MET A 51 7.732 2.650 1.349 1.00 0.00 C ATOM 559 O MET A 51 7.620 3.805 0.939 1.00 0.00 O ATOM 560 CB MET A 51 6.203 1.307 -0.099 1.00 0.00 C ATOM 561 CG MET A 51 5.283 0.913 1.059 1.00 0.00 C ATOM 562 SD MET A 51 4.454 -0.623 0.686 1.00 0.00 S ATOM 563 CE MET A 51 3.404 -0.090 -0.655 1.00 0.00 C ATOM 0 H MET A 51 7.347 -0.426 1.217 1.00 0.00 H new ATOM 0 HA MET A 51 8.297 1.675 -0.472 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.855 2.240 -0.543 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.158 0.546 -0.878 1.00 0.00 H new ATOM 0 HG2 MET A 51 5.863 0.809 1.976 1.00 0.00 H new ATOM 0 HG3 MET A 51 4.548 1.699 1.234 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.045 -0.960 -1.204 1.00 0.00 H new ATOM 0 HE2 MET A 51 2.554 0.463 -0.254 1.00 0.00 H new ATOM 0 HE3 MET A 51 3.971 0.554 -1.327 1.00 0.00 H new ATOM 571 N MET A 52 7.932 2.320 2.615 1.00 0.00 N ATOM 572 CA MET A 52 8.034 3.337 3.648 1.00 0.00 C ATOM 573 C MET A 52 9.364 4.087 3.548 1.00 0.00 C ATOM 574 O MET A 52 9.406 5.306 3.706 1.00 0.00 O ATOM 575 CB MET A 52 7.919 2.681 5.027 1.00 0.00 C ATOM 576 CG MET A 52 6.929 3.438 5.914 1.00 0.00 C ATOM 577 SD MET A 52 5.428 2.493 6.099 1.00 0.00 S ATOM 578 CE MET A 52 4.781 2.609 4.440 1.00 0.00 C ATOM 0 H MET A 52 8.026 1.361 2.950 1.00 0.00 H new ATOM 0 HA MET A 52 7.223 4.052 3.509 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.595 1.646 4.915 1.00 0.00 H new ATOM 0 HB3 MET A 52 8.898 2.659 5.506 1.00 0.00 H new ATOM 0 HG2 MET A 52 7.373 3.625 6.892 1.00 0.00 H new ATOM 0 HG3 MET A 52 6.705 4.410 5.475 1.00 0.00 H new ATOM 0 HE1 MET A 52 3.972 3.339 4.415 1.00 0.00 H new ATOM 0 HE2 MET A 52 5.574 2.922 3.761 1.00 0.00 H new ATOM 0 HE3 MET A 52 4.401 1.636 4.129 1.00 0.00 H new ATOM 586 N ARG A 53 10.417 3.326 3.289 1.00 0.00 N ATOM 587 CA ARG A 53 11.745 3.904 3.166 1.00 0.00 C ATOM 588 C ARG A 53 12.006 4.335 1.722 1.00 0.00 C ATOM 589 O ARG A 53 12.940 5.089 1.455 1.00 0.00 O ATOM 590 CB ARG A 53 12.821 2.904 3.596 1.00 0.00 C ATOM 591 CG ARG A 53 14.021 3.624 4.215 1.00 0.00 C ATOM 592 CD ARG A 53 15.286 2.769 4.110 1.00 0.00 C ATOM 593 NE ARG A 53 16.074 2.877 5.357 1.00 0.00 N ATOM 594 CZ ARG A 53 17.106 2.066 5.673 1.00 0.00 C ATOM 595 NH1 ARG A 53 17.484 1.079 4.832 1.00 0.00 N ATOM 596 NH2 ARG A 53 17.741 2.254 6.815 1.00 0.00 N ATOM 0 H ARG A 53 10.378 2.315 3.161 1.00 0.00 H new ATOM 0 HA ARG A 53 11.790 4.774 3.821 1.00 0.00 H new ATOM 0 HB2 ARG A 53 12.403 2.201 4.316 1.00 0.00 H new ATOM 0 HB3 ARG A 53 13.147 2.321 2.734 1.00 0.00 H new ATOM 0 HG2 ARG A 53 14.179 4.577 3.710 1.00 0.00 H new ATOM 0 HG3 ARG A 53 13.815 3.848 5.262 1.00 0.00 H new ATOM 0 HD2 ARG A 53 15.018 1.728 3.929 1.00 0.00 H new ATOM 0 HD3 ARG A 53 15.886 3.096 3.261 1.00 0.00 H new ATOM 0 HE ARG A 53 15.822 3.610 6.020 1.00 0.00 H new ATOM 0 HH11 ARG A 53 16.989 0.942 3.951 1.00 0.00 H new ATOM 0 HH12 ARG A 53 18.265 0.470 5.078 1.00 0.00 H new ATOM 0 HH21 ARG A 53 17.450 3.003 7.443 1.00 0.00 H new ATOM 0 HH22 ARG A 53 18.523 1.650 7.069 1.00 0.00 H new ATOM 606 N LYS A 54 11.162 3.838 0.829 1.00 0.00 N ATOM 607 CA LYS A 54 11.290 4.163 -0.581 1.00 0.00 C ATOM 608 C LYS A 54 10.444 5.400 -0.894 1.00 0.00 C ATOM 609 O LYS A 54 10.959 6.395 -1.402 1.00 0.00 O ATOM 610 CB LYS A 54 10.944 2.948 -1.444 1.00 0.00 C ATOM 611 CG LYS A 54 12.149 2.016 -1.587 1.00 0.00 C ATOM 612 CD LYS A 54 13.267 2.683 -2.390 1.00 0.00 C ATOM 613 CE LYS A 54 13.630 1.851 -3.621 1.00 0.00 C ATOM 614 NZ LYS A 54 14.429 0.669 -3.230 1.00 0.00 N ATOM 0 H LYS A 54 10.388 3.213 1.055 1.00 0.00 H new ATOM 0 HA LYS A 54 12.323 4.413 -0.822 1.00 0.00 H new ATOM 0 HB2 LYS A 54 10.111 2.405 -0.997 1.00 0.00 H new ATOM 0 HB3 LYS A 54 10.617 3.279 -2.430 1.00 0.00 H new ATOM 0 HG2 LYS A 54 12.520 1.742 -0.599 1.00 0.00 H new ATOM 0 HG3 LYS A 54 11.843 1.093 -2.080 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.952 3.679 -2.700 1.00 0.00 H new ATOM 0 HD3 LYS A 54 14.147 2.809 -1.759 1.00 0.00 H new ATOM 0 HE2 LYS A 54 12.722 1.531 -4.132 1.00 0.00 H new ATOM 0 HE3 LYS A 54 14.194 2.461 -4.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 14.667 0.115 -4.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 15.304 0.981 -2.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 13.878 0.079 -2.574 1.00 0.00 H new ATOM 623 N LEU A 55 9.162 5.296 -0.577 1.00 0.00 N ATOM 624 CA LEU A 55 8.240 6.394 -0.818 1.00 0.00 C ATOM 625 C LEU A 55 8.424 7.455 0.268 1.00 0.00 C ATOM 626 O LEU A 55 8.057 8.614 0.077 1.00 0.00 O ATOM 627 CB LEU A 55 6.806 5.874 -0.935 1.00 0.00 C ATOM 628 CG LEU A 55 5.811 6.412 0.095 1.00 0.00 C ATOM 629 CD1 LEU A 55 4.498 6.822 -0.573 1.00 0.00 C ATOM 630 CD2 LEU A 55 5.591 5.404 1.224 1.00 0.00 C ATOM 0 H LEU A 55 8.740 4.469 -0.155 1.00 0.00 H new ATOM 0 HA LEU A 55 8.458 6.873 -1.772 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.434 6.115 -1.931 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.827 4.787 -0.857 1.00 0.00 H new ATOM 0 HG LEU A 55 6.236 7.309 0.544 1.00 0.00 H new ATOM 0 HD11 LEU A 55 3.809 7.201 0.182 1.00 0.00 H new ATOM 0 HD12 LEU A 55 4.693 7.601 -1.310 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.056 5.957 -1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.880 5.812 1.942 1.00 0.00 H new ATOM 0 HD22 LEU A 55 5.198 4.475 0.811 1.00 0.00 H new ATOM 0 HD23 LEU A 55 6.539 5.206 1.725 1.00 0.00 H new ATOM 641 N GLN A 56 8.990 7.022 1.385 1.00 0.00 N ATOM 642 CA GLN A 56 9.226 7.921 2.501 1.00 0.00 C ATOM 643 C GLN A 56 7.900 8.309 3.160 1.00 0.00 C ATOM 644 O GLN A 56 7.331 9.353 2.848 1.00 0.00 O ATOM 645 CB GLN A 56 10.000 9.162 2.054 1.00 0.00 C ATOM 646 CG GLN A 56 11.216 8.775 1.208 1.00 0.00 C ATOM 647 CD GLN A 56 12.168 9.959 1.044 1.00 0.00 C ATOM 648 OE1 GLN A 56 11.973 11.029 1.600 1.00 0.00 O ATOM 649 NE2 GLN A 56 13.207 9.713 0.251 1.00 0.00 N ATOM 0 H GLN A 56 9.292 6.060 1.541 1.00 0.00 H new ATOM 0 HA GLN A 56 9.837 7.400 3.238 1.00 0.00 H new ATOM 0 HB2 GLN A 56 9.345 9.816 1.478 1.00 0.00 H new ATOM 0 HB3 GLN A 56 10.325 9.726 2.928 1.00 0.00 H new ATOM 0 HG2 GLN A 56 11.741 7.944 1.679 1.00 0.00 H new ATOM 0 HG3 GLN A 56 10.887 8.430 0.228 1.00 0.00 H new ATOM 0 HE21 GLN A 56 13.311 8.796 -0.183 1.00 0.00 H new ATOM 0 HE22 GLN A 56 13.900 10.441 0.077 1.00 0.00 H new ATOM 656 N VAL A 57 7.448 7.448 4.059 1.00 0.00 N ATOM 657 CA VAL A 57 6.200 7.686 4.763 1.00 0.00 C ATOM 658 C VAL A 57 6.299 7.111 6.178 1.00 0.00 C ATOM 659 O VAL A 57 7.361 6.645 6.589 1.00 0.00 O ATOM 660 CB VAL A 57 5.029 7.111 3.965 1.00 0.00 C ATOM 661 CG1 VAL A 57 4.827 5.627 4.279 1.00 0.00 C ATOM 662 CG2 VAL A 57 3.747 7.906 4.221 1.00 0.00 C ATOM 0 H VAL A 57 7.924 6.584 4.316 1.00 0.00 H new ATOM 0 HA VAL A 57 6.015 8.756 4.859 1.00 0.00 H new ATOM 0 HB VAL A 57 5.271 7.199 2.906 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.988 5.243 3.698 1.00 0.00 H new ATOM 0 HG12 VAL A 57 5.730 5.074 4.021 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.618 5.505 5.342 1.00 0.00 H new ATOM 0 HG21 VAL A 57 2.930 7.476 3.641 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.500 7.866 5.282 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.897 8.944 3.922 1.00 0.00 H new ATOM 672 N HIS A 58 5.179 7.162 6.883 1.00 0.00 N ATOM 673 CA HIS A 58 5.126 6.652 8.242 1.00 0.00 C ATOM 674 C HIS A 58 4.619 5.208 8.229 1.00 0.00 C ATOM 675 O HIS A 58 5.395 4.272 8.411 1.00 0.00 O ATOM 676 CB HIS A 58 4.286 7.567 9.134 1.00 0.00 C ATOM 677 CG HIS A 58 4.678 7.533 10.592 1.00 0.00 C ATOM 678 ND1 HIS A 58 5.387 8.555 11.201 1.00 0.00 N ATOM 679 CD2 HIS A 58 4.453 6.593 11.554 1.00 0.00 C ATOM 680 CE1 HIS A 58 5.575 8.232 12.472 1.00 0.00 C ATOM 681 NE2 HIS A 58 4.995 7.017 12.689 1.00 0.00 N ATOM 0 H HIS A 58 4.300 7.549 6.538 1.00 0.00 H new ATOM 0 HA HIS A 58 6.128 6.645 8.670 1.00 0.00 H new ATOM 0 HB2 HIS A 58 4.371 8.591 8.769 1.00 0.00 H new ATOM 0 HB3 HIS A 58 3.238 7.283 9.044 1.00 0.00 H new ATOM 0 HD2 HIS A 58 3.924 5.662 11.416 1.00 0.00 H new ATOM 0 HE1 HIS A 58 6.096 8.827 13.207 1.00 0.00 H new ATOM 0 HE2 HIS A 58 4.980 6.516 13.578 1.00 0.00 H new ATOM 688 N LYS A 59 3.319 5.074 8.013 1.00 0.00 N ATOM 689 CA LYS A 59 2.699 3.760 7.973 1.00 0.00 C ATOM 690 C LYS A 59 1.644 3.731 6.864 1.00 0.00 C ATOM 691 O LYS A 59 1.497 4.698 6.118 1.00 0.00 O ATOM 692 CB LYS A 59 2.152 3.385 9.351 1.00 0.00 C ATOM 693 CG LYS A 59 2.423 1.912 9.666 1.00 0.00 C ATOM 694 CD LYS A 59 2.406 1.662 11.176 1.00 0.00 C ATOM 695 CE LYS A 59 0.984 1.389 11.670 1.00 0.00 C ATOM 696 NZ LYS A 59 0.727 2.115 12.935 1.00 0.00 N ATOM 0 H LYS A 59 2.678 5.853 7.864 1.00 0.00 H new ATOM 0 HA LYS A 59 3.438 2.997 7.730 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.613 4.014 10.113 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.080 3.577 9.385 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.671 1.289 9.182 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.390 1.621 9.256 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.047 0.814 11.415 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.816 2.528 11.696 1.00 0.00 H new ATOM 0 HE2 LYS A 59 0.264 1.699 10.913 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.845 0.319 11.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -0.242 1.919 13.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.403 1.800 13.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.840 3.137 12.778 1.00 0.00 H new ATOM 705 N VAL A 60 0.937 2.614 6.793 1.00 0.00 N ATOM 706 CA VAL A 60 -0.100 2.446 5.788 1.00 0.00 C ATOM 707 C VAL A 60 -1.035 3.657 5.821 1.00 0.00 C ATOM 708 O VAL A 60 -1.485 4.126 4.777 1.00 0.00 O ATOM 709 CB VAL A 60 -0.830 1.119 6.007 1.00 0.00 C ATOM 710 CG1 VAL A 60 -1.913 0.909 4.945 1.00 0.00 C ATOM 711 CG2 VAL A 60 0.153 -0.053 6.027 1.00 0.00 C ATOM 0 H VAL A 60 1.061 1.815 7.415 1.00 0.00 H new ATOM 0 HA VAL A 60 0.337 2.400 4.790 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.318 1.162 6.981 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.417 -0.041 5.122 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.638 1.721 5.000 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.455 0.898 3.956 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.393 -0.983 6.184 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.683 -0.100 5.076 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.870 0.088 6.835 1.00 0.00 H new ATOM 721 N THR A 61 -1.298 4.129 7.031 1.00 0.00 N ATOM 722 CA THR A 61 -2.172 5.276 7.213 1.00 0.00 C ATOM 723 C THR A 61 -1.608 6.496 6.482 1.00 0.00 C ATOM 724 O THR A 61 -2.296 7.110 5.668 1.00 0.00 O ATOM 725 CB THR A 61 -2.355 5.497 8.716 1.00 0.00 C ATOM 726 OG1 THR A 61 -2.990 4.304 9.168 1.00 0.00 O ATOM 727 CG2 THR A 61 -3.368 6.600 9.026 1.00 0.00 C ATOM 0 H THR A 61 -0.921 3.738 7.895 1.00 0.00 H new ATOM 0 HA THR A 61 -3.154 5.100 6.775 1.00 0.00 H new ATOM 0 HB THR A 61 -1.395 5.750 9.165 1.00 0.00 H new ATOM 0 HG1 THR A 61 -3.145 4.362 10.134 1.00 0.00 H new ATOM 0 HG21 THR A 61 -3.460 6.716 10.106 1.00 0.00 H new ATOM 0 HG22 THR A 61 -3.029 7.539 8.588 1.00 0.00 H new ATOM 0 HG23 THR A 61 -4.337 6.332 8.606 1.00 0.00 H new ATOM 735 N GLU A 62 -0.361 6.812 6.799 1.00 0.00 N ATOM 736 CA GLU A 62 0.303 7.948 6.183 1.00 0.00 C ATOM 737 C GLU A 62 0.612 7.651 4.715 1.00 0.00 C ATOM 738 O GLU A 62 0.644 8.560 3.886 1.00 0.00 O ATOM 739 CB GLU A 62 1.576 8.319 6.947 1.00 0.00 C ATOM 740 CG GLU A 62 1.980 9.769 6.667 1.00 0.00 C ATOM 741 CD GLU A 62 1.016 10.747 7.340 1.00 0.00 C ATOM 742 OE1 GLU A 62 0.355 10.386 8.326 1.00 0.00 O ATOM 743 OE2 GLU A 62 0.967 11.919 6.806 1.00 0.00 O ATOM 0 H GLU A 62 0.207 6.301 7.475 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.370 8.804 6.226 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.416 8.182 8.016 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.386 7.650 6.658 1.00 0.00 H new ATOM 0 HG2 GLU A 62 2.993 9.944 7.029 1.00 0.00 H new ATOM 0 HG3 GLU A 62 1.991 9.946 5.592 1.00 0.00 H new ATOM 749 N LEU A 63 0.831 6.373 4.436 1.00 0.00 N ATOM 750 CA LEU A 63 1.135 5.945 3.082 1.00 0.00 C ATOM 751 C LEU A 63 -0.038 6.295 2.164 1.00 0.00 C ATOM 752 O LEU A 63 0.155 6.872 1.096 1.00 0.00 O ATOM 753 CB LEU A 63 1.512 4.462 3.062 1.00 0.00 C ATOM 754 CG LEU A 63 2.523 4.041 1.992 1.00 0.00 C ATOM 755 CD1 LEU A 63 2.381 2.554 1.659 1.00 0.00 C ATOM 756 CD2 LEU A 63 2.402 4.922 0.747 1.00 0.00 C ATOM 0 H LEU A 63 0.804 5.621 5.125 1.00 0.00 H new ATOM 0 HA LEU A 63 2.006 6.477 2.701 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.916 4.197 4.039 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.602 3.878 2.924 1.00 0.00 H new ATOM 0 HG LEU A 63 3.526 4.187 2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.110 2.281 0.897 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.556 1.962 2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 63 1.376 2.359 1.286 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.131 4.602 0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 63 1.398 4.832 0.333 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.591 5.961 1.017 1.00 0.00 H new ATOM 767 N LEU A 64 -1.229 5.928 2.615 1.00 0.00 N ATOM 768 CA LEU A 64 -2.433 6.196 1.848 1.00 0.00 C ATOM 769 C LEU A 64 -2.532 7.697 1.568 1.00 0.00 C ATOM 770 O LEU A 64 -2.859 8.105 0.455 1.00 0.00 O ATOM 771 CB LEU A 64 -3.660 5.621 2.558 1.00 0.00 C ATOM 772 CG LEU A 64 -4.026 4.178 2.205 1.00 0.00 C ATOM 773 CD1 LEU A 64 -2.779 3.371 1.841 1.00 0.00 C ATOM 774 CD2 LEU A 64 -4.824 3.523 3.334 1.00 0.00 C ATOM 0 H LEU A 64 -1.385 5.448 3.501 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.388 5.694 0.882 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -3.493 5.679 3.634 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -4.516 6.257 2.333 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.668 4.193 1.324 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -3.066 2.349 1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -2.288 3.828 0.981 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.092 3.361 2.688 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -5.071 2.498 3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -4.227 3.519 4.246 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -5.743 4.085 3.504 1.00 0.00 H new ATOM 785 N ASN A 65 -2.243 8.479 2.597 1.00 0.00 N ATOM 786 CA ASN A 65 -2.295 9.926 2.477 1.00 0.00 C ATOM 787 C ASN A 65 -1.262 10.385 1.444 1.00 0.00 C ATOM 788 O ASN A 65 -1.379 11.473 0.885 1.00 0.00 O ATOM 789 CB ASN A 65 -1.963 10.602 3.808 1.00 0.00 C ATOM 790 CG ASN A 65 -2.019 12.126 3.678 1.00 0.00 C ATOM 791 OD1 ASN A 65 -1.041 12.784 3.363 1.00 0.00 O ATOM 792 ND2 ASN A 65 -3.214 12.647 3.938 1.00 0.00 N ATOM 0 H ASN A 65 -1.972 8.138 3.519 1.00 0.00 H new ATOM 0 HA ASN A 65 -3.305 10.203 2.174 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -2.666 10.273 4.573 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -0.969 10.298 4.137 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -3.354 13.656 3.879 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -3.991 12.038 4.196 1.00 0.00 H new ATOM 798 N CYS A 66 -0.274 9.530 1.223 1.00 0.00 N ATOM 799 CA CYS A 66 0.778 9.833 0.268 1.00 0.00 C ATOM 800 C CYS A 66 0.220 9.629 -1.142 1.00 0.00 C ATOM 801 O CYS A 66 0.271 10.537 -1.971 1.00 0.00 O ATOM 802 CB CYS A 66 2.028 8.986 0.514 1.00 0.00 C ATOM 803 SG CYS A 66 3.432 10.062 0.979 1.00 0.00 S ATOM 0 H CYS A 66 -0.180 8.628 1.689 1.00 0.00 H new ATOM 0 HA CYS A 66 1.093 10.870 0.388 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.836 8.262 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.275 8.419 -0.383 1.00 0.00 H new ATOM 0 HG CYS A 66 4.487 9.332 1.188 1.00 0.00 H new ATOM 808 N ALA A 67 -0.300 8.433 -1.371 1.00 0.00 N ATOM 809 CA ALA A 67 -0.868 8.099 -2.667 1.00 0.00 C ATOM 810 C ALA A 67 -1.990 9.085 -2.996 1.00 0.00 C ATOM 811 O ALA A 67 -2.087 9.569 -4.122 1.00 0.00 O ATOM 812 CB ALA A 67 -1.350 6.648 -2.655 1.00 0.00 C ATOM 0 H ALA A 67 -0.340 7.682 -0.681 1.00 0.00 H new ATOM 0 HA ALA A 67 -0.115 8.184 -3.450 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -1.776 6.398 -3.627 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -0.509 5.987 -2.446 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -2.110 6.523 -1.883 1.00 0.00 H new ATOM 818 N ARG A 68 -2.814 9.350 -1.992 1.00 0.00 N ATOM 819 CA ARG A 68 -3.928 10.269 -2.161 1.00 0.00 C ATOM 820 C ARG A 68 -3.412 11.691 -2.390 1.00 0.00 C ATOM 821 O ARG A 68 -4.010 12.457 -3.143 1.00 0.00 O ATOM 822 CB ARG A 68 -4.842 10.255 -0.935 1.00 0.00 C ATOM 823 CG ARG A 68 -6.212 10.852 -1.266 1.00 0.00 C ATOM 824 CD ARG A 68 -6.944 11.283 0.006 1.00 0.00 C ATOM 825 NE ARG A 68 -8.267 10.620 0.077 1.00 0.00 N ATOM 826 CZ ARG A 68 -9.010 10.534 1.200 1.00 0.00 C ATOM 827 NH1 ARG A 68 -8.568 11.070 2.358 1.00 0.00 N ATOM 828 NH2 ARG A 68 -10.178 9.921 1.150 1.00 0.00 N ATOM 0 H ARG A 68 -2.733 8.945 -1.059 1.00 0.00 H new ATOM 0 HA ARG A 68 -4.500 9.943 -3.030 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.963 9.232 -0.579 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -4.380 10.821 -0.126 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -6.089 11.710 -1.927 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -6.812 10.118 -1.804 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -6.350 11.024 0.883 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -7.069 12.366 0.014 1.00 0.00 H new ATOM 0 HE ARG A 68 -8.639 10.203 -0.776 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -7.666 11.545 2.389 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -9.136 11.000 3.202 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -10.507 9.521 0.271 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -10.752 9.847 1.990 1.00 0.00 H new