USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=12 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 51 MET CE :methyl 171:sc= -3.5 (180deg=-3.58) USER MOD Set 1.2: A 52 MET CE :methyl -133:sc= -6.55! (180deg=-5.21!) USER MOD Set 2.1: A 40 SER OG : rot 140:sc= -0.872 USER MOD Set 2.2: A 43 THR OG1 : rot 134:sc= 1.01 USER MOD Single : A 19 GLN : amide:sc= -1.38 K(o=-1.4,f=-0.44) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 150:sc= -1.28 USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.14! USER MOD Single : A 30 ASN : amide:sc= -0.132 K(o=-0.13,f=-0.9) USER MOD Single : A 31 HIS : no HD1:sc= -0.171 X(o=-0.17,f=-0.41) USER MOD Single : A 34 SER OG : rot -93:sc= 1.08 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HE2:sc= -0.49 K(o=-0.49,f=-2.6) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.779 X(o=-0.78,f=-0.44!) USER MOD Single : A 54 LYS NZ :NH3+ -158:sc= 0.515 (180deg=0.234) USER MOD Single : A 56 GLN : amide:sc= -0.352 K(o=-0.35,f=-2.2!) USER MOD Single : A 58 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.65) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0.126 USER MOD Single : A 65 ASN : amide:sc= -0.0648 X(o=-0.065,f=-0.063) USER MOD Single : A 66 CYS SG : rot 77:sc= 0.919 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 15 9.412 -3.675 -6.620 1.00 0.00 N ATOM 2 CA LEU A 15 9.023 -5.016 -7.021 1.00 0.00 C ATOM 3 C LEU A 15 7.964 -5.547 -6.055 1.00 0.00 C ATOM 4 O LEU A 15 6.855 -5.887 -6.467 1.00 0.00 O ATOM 5 CB LEU A 15 10.254 -5.917 -7.140 1.00 0.00 C ATOM 6 CG LEU A 15 10.684 -6.283 -8.563 1.00 0.00 C ATOM 7 CD1 LEU A 15 9.591 -7.080 -9.278 1.00 0.00 C ATOM 8 CD2 LEU A 15 11.092 -5.036 -9.350 1.00 0.00 C ATOM 0 HA LEU A 15 8.570 -5.000 -8.012 1.00 0.00 H new ATOM 0 HB2 LEU A 15 11.090 -5.423 -6.645 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.059 -6.839 -6.592 1.00 0.00 H new ATOM 0 HG LEU A 15 11.562 -6.926 -8.500 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.922 -7.327 -10.287 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.391 -7.999 -8.726 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.681 -6.483 -9.331 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.393 -5.324 -10.357 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.248 -4.349 -9.406 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.926 -4.546 -8.848 1.00 0.00 H new ATOM 19 N ARG A 16 8.341 -5.603 -4.786 1.00 0.00 N ATOM 20 CA ARG A 16 7.436 -6.088 -3.756 1.00 0.00 C ATOM 21 C ARG A 16 6.567 -4.942 -3.232 1.00 0.00 C ATOM 22 O ARG A 16 5.379 -5.127 -2.975 1.00 0.00 O ATOM 23 CB ARG A 16 8.209 -6.707 -2.592 1.00 0.00 C ATOM 24 CG ARG A 16 8.017 -8.225 -2.550 1.00 0.00 C ATOM 25 CD ARG A 16 8.744 -8.901 -3.714 1.00 0.00 C ATOM 26 NE ARG A 16 9.484 -10.086 -3.227 1.00 0.00 N ATOM 27 CZ ARG A 16 10.507 -10.032 -2.347 1.00 0.00 C ATOM 28 NH1 ARG A 16 10.919 -8.847 -1.849 1.00 0.00 N ATOM 29 NH2 ARG A 16 11.097 -11.155 -1.981 1.00 0.00 N ATOM 0 H ARG A 16 9.261 -5.321 -4.447 1.00 0.00 H new ATOM 0 HA ARG A 16 6.802 -6.854 -4.204 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.269 -6.474 -2.690 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.872 -6.268 -1.653 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.393 -8.617 -1.605 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.954 -8.462 -2.593 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.026 -9.199 -4.478 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.434 -8.198 -4.181 1.00 0.00 H new ATOM 0 HE ARG A 16 9.204 -11.002 -3.578 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.457 -7.984 -2.137 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.692 -8.814 -1.185 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.779 -12.046 -2.362 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.871 -11.132 -1.317 1.00 0.00 H new ATOM 39 N GLU A 17 7.195 -3.785 -3.088 1.00 0.00 N ATOM 40 CA GLU A 17 6.495 -2.609 -2.598 1.00 0.00 C ATOM 41 C GLU A 17 5.713 -1.946 -3.734 1.00 0.00 C ATOM 42 O GLU A 17 4.751 -1.219 -3.489 1.00 0.00 O ATOM 43 CB GLU A 17 7.467 -1.621 -1.952 1.00 0.00 C ATOM 44 CG GLU A 17 8.059 -2.196 -0.663 1.00 0.00 C ATOM 45 CD GLU A 17 9.337 -2.986 -0.952 1.00 0.00 C ATOM 46 OE1 GLU A 17 9.390 -4.197 -0.690 1.00 0.00 O ATOM 47 OE2 GLU A 17 10.298 -2.298 -1.469 1.00 0.00 O ATOM 0 H GLU A 17 8.181 -3.636 -3.302 1.00 0.00 H new ATOM 0 HA GLU A 17 5.788 -2.925 -1.831 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.269 -1.385 -2.651 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.950 -0.687 -1.734 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.277 -1.387 0.034 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.328 -2.844 -0.180 1.00 0.00 H new ATOM 53 N ARG A 18 6.154 -2.220 -4.953 1.00 0.00 N ATOM 54 CA ARG A 18 5.508 -1.659 -6.127 1.00 0.00 C ATOM 55 C ARG A 18 4.196 -2.392 -6.411 1.00 0.00 C ATOM 56 O ARG A 18 3.154 -1.763 -6.587 1.00 0.00 O ATOM 57 CB ARG A 18 6.415 -1.756 -7.355 1.00 0.00 C ATOM 58 CG ARG A 18 6.796 -0.364 -7.866 1.00 0.00 C ATOM 59 CD ARG A 18 7.076 -0.391 -9.371 1.00 0.00 C ATOM 60 NE ARG A 18 8.533 -0.489 -9.611 1.00 0.00 N ATOM 61 CZ ARG A 18 9.083 -0.861 -10.787 1.00 0.00 C ATOM 62 NH1 ARG A 18 8.300 -1.174 -11.840 1.00 0.00 N ATOM 63 NH2 ARG A 18 10.399 -0.914 -10.890 1.00 0.00 N ATOM 0 H ARG A 18 6.952 -2.824 -5.153 1.00 0.00 H new ATOM 0 HA ARG A 18 5.305 -0.608 -5.923 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.317 -2.314 -7.103 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.907 -2.311 -8.144 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.990 0.338 -7.655 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.678 -0.006 -7.335 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.565 -1.238 -9.829 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.681 0.511 -9.839 1.00 0.00 H new ATOM 0 HE ARG A 18 9.161 -0.261 -8.840 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.285 -1.131 -11.751 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.723 -1.454 -12.725 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.983 -0.676 -10.089 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.831 -1.193 -11.771 1.00 0.00 H new ATOM 73 N GLN A 19 4.290 -3.714 -6.448 1.00 0.00 N ATOM 74 CA GLN A 19 3.123 -4.540 -6.709 1.00 0.00 C ATOM 75 C GLN A 19 2.023 -4.242 -5.688 1.00 0.00 C ATOM 76 O GLN A 19 0.866 -4.048 -6.056 1.00 0.00 O ATOM 77 CB GLN A 19 3.490 -6.025 -6.702 1.00 0.00 C ATOM 78 CG GLN A 19 3.974 -6.463 -5.318 1.00 0.00 C ATOM 79 CD GLN A 19 4.600 -7.860 -5.373 1.00 0.00 C ATOM 80 OE1 GLN A 19 5.686 -8.061 -5.890 1.00 0.00 O ATOM 81 NE2 GLN A 19 3.854 -8.807 -4.813 1.00 0.00 N ATOM 0 H GLN A 19 5.156 -4.233 -6.302 1.00 0.00 H new ATOM 0 HA GLN A 19 2.745 -4.298 -7.702 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.624 -6.619 -6.993 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.269 -6.214 -7.441 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.705 -5.748 -4.941 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.138 -6.462 -4.619 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.953 -8.568 -4.398 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.182 -9.773 -4.798 1.00 0.00 H new ATOM 88 N VAL A 20 2.424 -4.215 -4.426 1.00 0.00 N ATOM 89 CA VAL A 20 1.486 -3.945 -3.348 1.00 0.00 C ATOM 90 C VAL A 20 1.018 -2.491 -3.439 1.00 0.00 C ATOM 91 O VAL A 20 -0.183 -2.221 -3.435 1.00 0.00 O ATOM 92 CB VAL A 20 2.126 -4.283 -2.000 1.00 0.00 C ATOM 93 CG1 VAL A 20 1.179 -3.951 -0.846 1.00 0.00 C ATOM 94 CG2 VAL A 20 2.557 -5.750 -1.951 1.00 0.00 C ATOM 0 H VAL A 20 3.385 -4.375 -4.125 1.00 0.00 H new ATOM 0 HA VAL A 20 0.604 -4.578 -3.442 1.00 0.00 H new ATOM 0 HB VAL A 20 3.019 -3.668 -1.888 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.658 -4.201 0.101 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.943 -2.887 -0.864 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.261 -4.528 -0.951 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.009 -5.964 -0.982 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.686 -6.390 -2.095 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.283 -5.942 -2.741 1.00 0.00 H new ATOM 104 N LEU A 21 1.988 -1.594 -3.521 1.00 0.00 N ATOM 105 CA LEU A 21 1.690 -0.175 -3.613 1.00 0.00 C ATOM 106 C LEU A 21 0.769 0.072 -4.811 1.00 0.00 C ATOM 107 O LEU A 21 0.081 1.089 -4.868 1.00 0.00 O ATOM 108 CB LEU A 21 2.983 0.644 -3.653 1.00 0.00 C ATOM 109 CG LEU A 21 2.813 2.161 -3.746 1.00 0.00 C ATOM 110 CD1 LEU A 21 1.733 2.651 -2.780 1.00 0.00 C ATOM 111 CD2 LEU A 21 4.147 2.876 -3.524 1.00 0.00 C ATOM 0 H LEU A 21 2.982 -1.822 -3.526 1.00 0.00 H new ATOM 0 HA LEU A 21 1.155 0.160 -2.724 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.561 0.417 -2.757 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.574 0.312 -4.506 1.00 0.00 H new ATOM 0 HG LEU A 21 2.479 2.407 -4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.632 3.733 -2.866 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.783 2.177 -3.026 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.014 2.393 -1.759 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.999 3.953 -3.595 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.533 2.627 -2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.861 2.557 -4.283 1.00 0.00 H new ATOM 122 N LYS A 22 0.788 -0.876 -5.735 1.00 0.00 N ATOM 123 CA LYS A 22 -0.036 -0.776 -6.927 1.00 0.00 C ATOM 124 C LYS A 22 -1.494 -1.064 -6.560 1.00 0.00 C ATOM 125 O LYS A 22 -2.388 -0.289 -6.897 1.00 0.00 O ATOM 126 CB LYS A 22 0.508 -1.678 -8.035 1.00 0.00 C ATOM 127 CG LYS A 22 -0.226 -1.433 -9.354 1.00 0.00 C ATOM 128 CD LYS A 22 0.264 -2.392 -10.441 1.00 0.00 C ATOM 129 CE LYS A 22 -0.675 -2.377 -11.650 1.00 0.00 C ATOM 130 NZ LYS A 22 -0.764 -3.726 -12.255 1.00 0.00 N ATOM 0 H LYS A 22 1.361 -1.718 -5.682 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.001 0.237 -7.328 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.574 -1.493 -8.168 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.400 -2.723 -7.744 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.298 -1.562 -9.207 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.070 -0.403 -9.675 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.269 -2.110 -10.753 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.327 -3.403 -10.038 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.666 -2.043 -11.344 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.313 -1.663 -12.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.405 -3.698 -13.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.181 -4.030 -12.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.131 -4.398 -11.551 1.00 0.00 H new ATOM 139 N LEU A 23 -1.688 -2.182 -5.876 1.00 0.00 N ATOM 140 CA LEU A 23 -3.021 -2.583 -5.460 1.00 0.00 C ATOM 141 C LEU A 23 -3.470 -1.706 -4.288 1.00 0.00 C ATOM 142 O LEU A 23 -4.658 -1.420 -4.144 1.00 0.00 O ATOM 143 CB LEU A 23 -3.059 -4.082 -5.156 1.00 0.00 C ATOM 144 CG LEU A 23 -2.133 -4.564 -4.040 1.00 0.00 C ATOM 145 CD1 LEU A 23 -2.668 -4.153 -2.667 1.00 0.00 C ATOM 146 CD2 LEU A 23 -1.898 -6.073 -4.135 1.00 0.00 C ATOM 0 H LEU A 23 -0.944 -2.823 -5.599 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.736 -2.427 -6.268 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.082 -4.354 -4.895 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.808 -4.624 -6.068 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.165 -4.079 -4.167 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.990 -4.509 -1.891 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.741 -3.067 -2.615 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.655 -4.591 -2.515 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.236 -6.390 -3.329 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.851 -6.596 -4.048 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.440 -6.310 -5.095 1.00 0.00 H new ATOM 157 N ILE A 24 -2.498 -1.305 -3.483 1.00 0.00 N ATOM 158 CA ILE A 24 -2.778 -0.468 -2.330 1.00 0.00 C ATOM 159 C ILE A 24 -3.099 0.951 -2.801 1.00 0.00 C ATOM 160 O ILE A 24 -3.923 1.638 -2.199 1.00 0.00 O ATOM 161 CB ILE A 24 -1.625 -0.536 -1.327 1.00 0.00 C ATOM 162 CG1 ILE A 24 -2.147 -0.774 0.092 1.00 0.00 C ATOM 163 CG2 ILE A 24 -0.748 0.715 -1.412 1.00 0.00 C ATOM 164 CD1 ILE A 24 -1.033 -1.283 1.008 1.00 0.00 C ATOM 0 H ILE A 24 -1.514 -1.545 -3.607 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.656 -0.834 -1.798 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.996 -1.388 -1.587 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.557 0.153 0.493 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.961 -1.498 0.067 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.064 0.640 -0.688 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.332 0.800 -2.416 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.350 1.597 -1.192 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -1.431 -1.444 2.010 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.642 -2.223 0.618 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.231 -0.546 1.050 1.00 0.00 H new ATOM 175 N ASP A 25 -2.432 1.349 -3.876 1.00 0.00 N ATOM 176 CA ASP A 25 -2.637 2.675 -4.436 1.00 0.00 C ATOM 177 C ASP A 25 -4.113 2.845 -4.804 1.00 0.00 C ATOM 178 O ASP A 25 -4.719 3.871 -4.496 1.00 0.00 O ATOM 179 CB ASP A 25 -1.806 2.871 -5.704 1.00 0.00 C ATOM 180 CG ASP A 25 -2.357 3.910 -6.683 1.00 0.00 C ATOM 181 OD1 ASP A 25 -2.820 4.987 -6.279 1.00 0.00 O ATOM 182 OD2 ASP A 25 -2.297 3.571 -7.927 1.00 0.00 O ATOM 0 H ASP A 25 -1.750 0.777 -4.373 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.332 3.408 -3.690 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -0.796 3.164 -5.417 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -1.726 1.914 -6.220 1.00 0.00 H new ATOM 187 N GLU A 26 -4.647 1.825 -5.459 1.00 0.00 N ATOM 188 CA GLU A 26 -6.039 1.850 -5.873 1.00 0.00 C ATOM 189 C GLU A 26 -6.919 1.174 -4.819 1.00 0.00 C ATOM 190 O GLU A 26 -7.968 0.621 -5.143 1.00 0.00 O ATOM 191 CB GLU A 26 -6.216 1.186 -7.241 1.00 0.00 C ATOM 192 CG GLU A 26 -6.236 2.232 -8.359 1.00 0.00 C ATOM 193 CD GLU A 26 -7.020 1.724 -9.569 1.00 0.00 C ATOM 194 OE1 GLU A 26 -6.623 0.728 -10.193 1.00 0.00 O ATOM 195 OE2 GLU A 26 -8.079 2.403 -9.858 1.00 0.00 O ATOM 0 H GLU A 26 -4.141 0.977 -5.713 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.351 2.890 -5.966 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.405 0.479 -7.414 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.145 0.615 -7.255 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -6.685 3.154 -7.991 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.215 2.471 -8.657 1.00 0.00 H new ATOM 201 N GLY A 27 -6.459 1.242 -3.579 1.00 0.00 N ATOM 202 CA GLY A 27 -7.190 0.644 -2.475 1.00 0.00 C ATOM 203 C GLY A 27 -7.341 -0.866 -2.671 1.00 0.00 C ATOM 204 O GLY A 27 -7.160 -1.373 -3.776 1.00 0.00 O ATOM 0 H GLY A 27 -5.588 1.702 -3.314 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.668 0.842 -1.539 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.175 1.104 -2.395 1.00 0.00 H new ATOM 208 N TYR A 28 -7.673 -1.541 -1.581 1.00 0.00 N ATOM 209 CA TYR A 28 -7.850 -2.983 -1.620 1.00 0.00 C ATOM 210 C TYR A 28 -8.141 -3.537 -0.224 1.00 0.00 C ATOM 211 O TYR A 28 -9.028 -4.373 -0.056 1.00 0.00 O ATOM 212 CB TYR A 28 -6.523 -3.559 -2.118 1.00 0.00 C ATOM 213 CG TYR A 28 -6.663 -4.494 -3.320 1.00 0.00 C ATOM 214 CD1 TYR A 28 -7.066 -5.802 -3.135 1.00 0.00 C ATOM 215 CD2 TYR A 28 -6.387 -4.031 -4.591 1.00 0.00 C ATOM 216 CE1 TYR A 28 -7.197 -6.682 -4.266 1.00 0.00 C ATOM 217 CE2 TYR A 28 -6.518 -4.912 -5.722 1.00 0.00 C ATOM 218 CZ TYR A 28 -6.917 -6.193 -5.505 1.00 0.00 C ATOM 219 OH TYR A 28 -7.040 -7.025 -6.574 1.00 0.00 O ATOM 0 H TYR A 28 -7.824 -1.117 -0.666 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.688 -3.249 -2.264 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.859 -2.737 -2.386 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -6.045 -4.102 -1.302 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -7.283 -6.165 -2.141 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.073 -3.008 -4.737 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.510 -7.707 -4.135 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -6.304 -4.563 -6.721 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.283 -6.504 -7.368 1.00 0.00 H new ATOM 228 N THR A 29 -7.379 -3.048 0.743 1.00 0.00 N ATOM 229 CA THR A 29 -7.543 -3.484 2.119 1.00 0.00 C ATOM 230 C THR A 29 -6.790 -4.793 2.357 1.00 0.00 C ATOM 231 O THR A 29 -6.827 -5.697 1.523 1.00 0.00 O ATOM 232 CB THR A 29 -9.043 -3.585 2.407 1.00 0.00 C ATOM 233 OG1 THR A 29 -9.616 -2.529 1.640 1.00 0.00 O ATOM 234 CG2 THR A 29 -9.387 -3.223 3.854 1.00 0.00 C ATOM 0 H THR A 29 -6.646 -2.353 0.601 1.00 0.00 H new ATOM 0 HA THR A 29 -7.111 -2.766 2.816 1.00 0.00 H new ATOM 0 HB THR A 29 -9.386 -4.598 2.194 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.588 -2.523 1.767 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.463 -3.311 4.005 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.869 -3.901 4.532 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.075 -2.199 4.057 1.00 0.00 H new ATOM 242 N ASN A 30 -6.122 -4.855 3.501 1.00 0.00 N ATOM 243 CA ASN A 30 -5.361 -6.040 3.860 1.00 0.00 C ATOM 244 C ASN A 30 -6.167 -7.288 3.499 1.00 0.00 C ATOM 245 O ASN A 30 -5.602 -8.295 3.075 1.00 0.00 O ATOM 246 CB ASN A 30 -5.077 -6.077 5.362 1.00 0.00 C ATOM 247 CG ASN A 30 -4.460 -4.761 5.839 1.00 0.00 C ATOM 248 OD1 ASN A 30 -5.146 -3.803 6.158 1.00 0.00 O ATOM 249 ND2 ASN A 30 -3.131 -4.764 5.867 1.00 0.00 N ATOM 0 H ASN A 30 -6.092 -4.104 4.190 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.417 -6.013 3.315 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.003 -6.266 5.906 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.401 -6.902 5.587 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.625 -3.931 6.168 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.617 -5.599 5.587 1.00 0.00 H new ATOM 255 N HIS A 31 -7.475 -7.181 3.679 1.00 0.00 N ATOM 256 CA HIS A 31 -8.365 -8.289 3.379 1.00 0.00 C ATOM 257 C HIS A 31 -8.259 -8.644 1.894 1.00 0.00 C ATOM 258 O HIS A 31 -8.078 -9.810 1.543 1.00 0.00 O ATOM 259 CB HIS A 31 -9.798 -7.969 3.810 1.00 0.00 C ATOM 260 CG HIS A 31 -10.424 -9.020 4.694 1.00 0.00 C ATOM 261 ND1 HIS A 31 -9.758 -9.594 5.764 1.00 0.00 N ATOM 262 CD2 HIS A 31 -11.661 -9.595 4.658 1.00 0.00 C ATOM 263 CE1 HIS A 31 -10.567 -10.473 6.336 1.00 0.00 C ATOM 264 NE2 HIS A 31 -11.745 -10.473 5.649 1.00 0.00 N ATOM 0 H HIS A 31 -7.940 -6.343 4.029 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.063 -9.167 3.951 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.803 -7.015 4.338 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -10.415 -7.844 2.920 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -12.440 -9.373 3.944 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.334 -11.083 7.196 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -12.557 -11.053 5.862 1.00 0.00 H new ATOM 271 N GLY A 32 -8.376 -7.619 1.064 1.00 0.00 N ATOM 272 CA GLY A 32 -8.295 -7.808 -0.374 1.00 0.00 C ATOM 273 C GLY A 32 -6.863 -8.136 -0.805 1.00 0.00 C ATOM 274 O GLY A 32 -6.636 -9.100 -1.534 1.00 0.00 O ATOM 0 H GLY A 32 -8.526 -6.654 1.360 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.963 -8.614 -0.677 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.634 -6.905 -0.883 1.00 0.00 H new ATOM 278 N ILE A 33 -5.935 -7.317 -0.334 1.00 0.00 N ATOM 279 CA ILE A 33 -4.533 -7.507 -0.660 1.00 0.00 C ATOM 280 C ILE A 33 -4.159 -8.975 -0.445 1.00 0.00 C ATOM 281 O ILE A 33 -3.317 -9.516 -1.161 1.00 0.00 O ATOM 282 CB ILE A 33 -3.661 -6.529 0.129 1.00 0.00 C ATOM 283 CG1 ILE A 33 -4.137 -5.087 -0.069 1.00 0.00 C ATOM 284 CG2 ILE A 33 -2.184 -6.697 -0.230 1.00 0.00 C ATOM 285 CD1 ILE A 33 -3.111 -4.092 0.476 1.00 0.00 C ATOM 0 H ILE A 33 -6.127 -6.519 0.272 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.353 -7.281 -1.711 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.763 -6.761 1.189 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.305 -4.898 -1.129 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -5.092 -4.943 0.436 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.587 -5.989 0.345 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.866 -7.713 0.003 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.044 -6.508 -1.294 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.473 -3.075 0.323 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.964 -4.268 1.542 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.164 -4.222 -0.048 1.00 0.00 H new ATOM 296 N SER A 34 -4.802 -9.578 0.544 1.00 0.00 N ATOM 297 CA SER A 34 -4.548 -10.972 0.862 1.00 0.00 C ATOM 298 C SER A 34 -5.085 -11.871 -0.254 1.00 0.00 C ATOM 299 O SER A 34 -4.405 -12.800 -0.689 1.00 0.00 O ATOM 300 CB SER A 34 -5.177 -11.356 2.202 1.00 0.00 C ATOM 301 OG SER A 34 -6.538 -11.754 2.057 1.00 0.00 O ATOM 0 H SER A 34 -5.499 -9.126 1.136 1.00 0.00 H new ATOM 0 HA SER A 34 -3.470 -11.112 0.945 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.607 -12.170 2.650 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.117 -10.510 2.887 1.00 0.00 H new ATOM 0 HG SER A 34 -7.122 -10.979 2.196 1.00 0.00 H new ATOM 306 N GLU A 35 -6.299 -11.562 -0.684 1.00 0.00 N ATOM 307 CA GLU A 35 -6.935 -12.329 -1.740 1.00 0.00 C ATOM 308 C GLU A 35 -6.162 -12.170 -3.053 1.00 0.00 C ATOM 309 O GLU A 35 -6.236 -13.030 -3.928 1.00 0.00 O ATOM 310 CB GLU A 35 -8.399 -11.917 -1.914 1.00 0.00 C ATOM 311 CG GLU A 35 -9.318 -13.140 -1.901 1.00 0.00 C ATOM 312 CD GLU A 35 -9.304 -13.850 -3.256 1.00 0.00 C ATOM 313 OE1 GLU A 35 -8.929 -15.030 -3.333 1.00 0.00 O ATOM 314 OE2 GLU A 35 -9.700 -13.134 -4.251 1.00 0.00 O ATOM 0 H GLU A 35 -6.859 -10.791 -0.320 1.00 0.00 H new ATOM 0 HA GLU A 35 -6.919 -13.381 -1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.686 -11.234 -1.115 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.519 -11.377 -2.853 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -8.999 -13.831 -1.121 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -10.335 -12.833 -1.658 1.00 0.00 H new ATOM 320 N LYS A 36 -5.438 -11.064 -3.145 1.00 0.00 N ATOM 321 CA LYS A 36 -4.653 -10.781 -4.334 1.00 0.00 C ATOM 322 C LYS A 36 -3.239 -11.334 -4.149 1.00 0.00 C ATOM 323 O LYS A 36 -2.750 -12.091 -4.987 1.00 0.00 O ATOM 324 CB LYS A 36 -4.691 -9.287 -4.659 1.00 0.00 C ATOM 325 CG LYS A 36 -3.718 -8.946 -5.789 1.00 0.00 C ATOM 326 CD LYS A 36 -3.903 -7.500 -6.253 1.00 0.00 C ATOM 327 CE LYS A 36 -4.254 -7.445 -7.742 1.00 0.00 C ATOM 328 NZ LYS A 36 -3.716 -6.211 -8.356 1.00 0.00 N ATOM 0 H LYS A 36 -5.379 -10.354 -2.416 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.082 -11.283 -5.202 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.702 -8.999 -4.946 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.436 -8.711 -3.769 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.693 -9.094 -5.449 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.877 -9.624 -6.628 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.693 -7.025 -5.671 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.989 -6.935 -6.070 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.846 -8.319 -8.250 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -5.336 -7.479 -7.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.963 -6.190 -9.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.125 -5.381 -7.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.681 -6.194 -8.252 1.00 0.00 H new ATOM 337 N LEU A 37 -2.622 -10.935 -3.046 1.00 0.00 N ATOM 338 CA LEU A 37 -1.273 -11.381 -2.741 1.00 0.00 C ATOM 339 C LEU A 37 -1.341 -12.669 -1.917 1.00 0.00 C ATOM 340 O LEU A 37 -0.414 -12.983 -1.172 1.00 0.00 O ATOM 341 CB LEU A 37 -0.478 -10.261 -2.066 1.00 0.00 C ATOM 342 CG LEU A 37 0.232 -9.283 -3.006 1.00 0.00 C ATOM 343 CD1 LEU A 37 -0.692 -8.853 -4.148 1.00 0.00 C ATOM 344 CD2 LEU A 37 0.783 -8.084 -2.232 1.00 0.00 C ATOM 0 H LEU A 37 -3.031 -10.308 -2.353 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.733 -11.616 -3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.156 -9.694 -1.428 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.268 -10.714 -1.414 1.00 0.00 H new ATOM 0 HG LEU A 37 1.083 -9.795 -3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -0.164 -8.158 -4.801 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.996 -9.730 -4.720 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.575 -8.364 -3.737 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.283 -7.404 -2.922 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.037 -7.562 -1.738 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.496 -8.430 -1.484 1.00 0.00 H new ATOM 355 N HIS A 38 -2.447 -13.379 -2.078 1.00 0.00 N ATOM 356 CA HIS A 38 -2.648 -14.626 -1.360 1.00 0.00 C ATOM 357 C HIS A 38 -2.626 -14.358 0.146 1.00 0.00 C ATOM 358 O HIS A 38 -1.885 -13.496 0.617 1.00 0.00 O ATOM 359 CB HIS A 38 -1.620 -15.674 -1.791 1.00 0.00 C ATOM 360 CG HIS A 38 -2.128 -16.640 -2.835 1.00 0.00 C ATOM 361 ND1 HIS A 38 -2.634 -16.227 -4.056 1.00 0.00 N ATOM 362 CD2 HIS A 38 -2.205 -18.002 -2.828 1.00 0.00 C ATOM 363 CE1 HIS A 38 -2.995 -17.300 -4.743 1.00 0.00 C ATOM 364 NE2 HIS A 38 -2.729 -18.399 -3.981 1.00 0.00 N ATOM 0 H HIS A 38 -3.214 -13.114 -2.696 1.00 0.00 H new ATOM 0 HA HIS A 38 -3.626 -15.039 -1.607 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.739 -15.165 -2.180 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.301 -16.237 -0.914 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.892 -18.648 -2.021 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -3.425 -17.304 -5.734 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -2.904 -19.367 -4.252 1.00 0.00 H new ATOM 371 N ILE A 39 -3.444 -15.116 0.862 1.00 0.00 N ATOM 372 CA ILE A 39 -3.528 -14.971 2.305 1.00 0.00 C ATOM 373 C ILE A 39 -2.134 -14.684 2.867 1.00 0.00 C ATOM 374 O ILE A 39 -1.314 -15.592 2.996 1.00 0.00 O ATOM 375 CB ILE A 39 -4.201 -16.195 2.929 1.00 0.00 C ATOM 376 CG1 ILE A 39 -5.597 -16.412 2.339 1.00 0.00 C ATOM 377 CG2 ILE A 39 -4.234 -16.087 4.454 1.00 0.00 C ATOM 378 CD1 ILE A 39 -5.622 -17.643 1.430 1.00 0.00 C ATOM 0 H ILE A 39 -4.054 -15.833 0.469 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.159 -14.121 2.565 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.606 -17.074 2.683 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -6.321 -16.535 3.144 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.897 -15.531 1.772 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.718 -16.970 4.871 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.216 -16.017 4.836 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.792 -15.197 4.744 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.625 -17.775 1.024 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.914 -17.506 0.612 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.345 -18.526 2.006 1.00 0.00 H new ATOM 389 N SER A 40 -1.908 -13.417 3.183 1.00 0.00 N ATOM 390 CA SER A 40 -0.626 -12.999 3.727 1.00 0.00 C ATOM 391 C SER A 40 -0.730 -11.575 4.274 1.00 0.00 C ATOM 392 O SER A 40 0.157 -10.753 4.049 1.00 0.00 O ATOM 393 CB SER A 40 0.475 -13.082 2.668 1.00 0.00 C ATOM 394 OG SER A 40 1.709 -13.537 3.216 1.00 0.00 O ATOM 0 H SER A 40 -2.590 -12.667 3.073 1.00 0.00 H new ATOM 0 HA SER A 40 -0.362 -13.675 4.540 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.162 -13.756 1.871 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.619 -12.100 2.217 1.00 0.00 H new ATOM 0 HG SER A 40 2.139 -14.154 2.587 1.00 0.00 H new ATOM 399 N ILE A 41 -1.821 -11.324 4.983 1.00 0.00 N ATOM 400 CA ILE A 41 -2.052 -10.013 5.564 1.00 0.00 C ATOM 401 C ILE A 41 -0.818 -9.589 6.361 1.00 0.00 C ATOM 402 O ILE A 41 -0.497 -8.404 6.431 1.00 0.00 O ATOM 403 CB ILE A 41 -3.345 -10.010 6.384 1.00 0.00 C ATOM 404 CG1 ILE A 41 -4.564 -9.799 5.484 1.00 0.00 C ATOM 405 CG2 ILE A 41 -3.278 -8.976 7.510 1.00 0.00 C ATOM 406 CD1 ILE A 41 -5.752 -9.265 6.287 1.00 0.00 C ATOM 0 H ILE A 41 -2.555 -12.007 5.168 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.197 -9.269 4.780 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.455 -10.988 6.852 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -4.315 -9.099 4.687 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -4.836 -10.741 5.008 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -4.209 -8.995 8.077 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.445 -9.213 8.172 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.132 -7.983 7.084 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -6.605 -9.124 5.624 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -6.014 -9.979 7.068 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -5.484 -8.311 6.742 1.00 0.00 H new ATOM 417 N LYS A 42 -0.159 -10.580 6.944 1.00 0.00 N ATOM 418 CA LYS A 42 1.033 -10.324 7.732 1.00 0.00 C ATOM 419 C LYS A 42 2.171 -9.890 6.805 1.00 0.00 C ATOM 420 O LYS A 42 2.886 -8.935 7.101 1.00 0.00 O ATOM 421 CB LYS A 42 1.375 -11.539 8.597 1.00 0.00 C ATOM 422 CG LYS A 42 1.422 -11.162 10.079 1.00 0.00 C ATOM 423 CD LYS A 42 1.452 -12.410 10.963 1.00 0.00 C ATOM 424 CE LYS A 42 2.123 -12.117 12.306 1.00 0.00 C ATOM 425 NZ LYS A 42 3.106 -13.173 12.636 1.00 0.00 N ATOM 0 H LYS A 42 -0.429 -11.562 6.886 1.00 0.00 H new ATOM 0 HA LYS A 42 0.859 -9.504 8.428 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.633 -12.322 8.441 1.00 0.00 H new ATOM 0 HB3 LYS A 42 2.338 -11.948 8.291 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.304 -10.552 10.275 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.553 -10.555 10.331 1.00 0.00 H new ATOM 0 HD2 LYS A 42 0.435 -12.765 11.131 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.989 -13.209 10.451 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.621 -11.148 12.267 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.369 -12.056 13.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.552 -12.958 13.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.622 -14.092 12.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.835 -13.212 11.896 1.00 0.00 H new ATOM 434 N THR A 43 2.302 -10.614 5.703 1.00 0.00 N ATOM 435 CA THR A 43 3.340 -10.316 4.731 1.00 0.00 C ATOM 436 C THR A 43 3.279 -8.843 4.321 1.00 0.00 C ATOM 437 O THR A 43 4.311 -8.191 4.178 1.00 0.00 O ATOM 438 CB THR A 43 3.178 -11.282 3.555 1.00 0.00 C ATOM 439 OG1 THR A 43 3.716 -12.509 4.038 1.00 0.00 O ATOM 440 CG2 THR A 43 4.078 -10.919 2.372 1.00 0.00 C ATOM 0 H THR A 43 1.706 -11.406 5.462 1.00 0.00 H new ATOM 0 HA THR A 43 4.333 -10.462 5.155 1.00 0.00 H new ATOM 0 HB THR A 43 2.137 -11.289 3.230 1.00 0.00 H new ATOM 0 HG1 THR A 43 3.109 -13.244 3.811 1.00 0.00 H new ATOM 0 HG21 THR A 43 3.924 -11.635 1.565 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.830 -9.917 2.020 1.00 0.00 H new ATOM 0 HG23 THR A 43 5.121 -10.945 2.687 1.00 0.00 H new ATOM 448 N VAL A 44 2.056 -8.361 4.142 1.00 0.00 N ATOM 449 CA VAL A 44 1.848 -6.978 3.750 1.00 0.00 C ATOM 450 C VAL A 44 2.457 -6.055 4.808 1.00 0.00 C ATOM 451 O VAL A 44 3.167 -5.108 4.475 1.00 0.00 O ATOM 452 CB VAL A 44 0.358 -6.720 3.519 1.00 0.00 C ATOM 453 CG1 VAL A 44 0.005 -5.258 3.799 1.00 0.00 C ATOM 454 CG2 VAL A 44 -0.054 -7.121 2.101 1.00 0.00 C ATOM 0 H VAL A 44 1.201 -8.904 4.261 1.00 0.00 H new ATOM 0 HA VAL A 44 2.352 -6.768 2.807 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.202 -7.340 4.219 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.060 -5.101 3.627 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.245 -5.018 4.835 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.578 -4.612 3.135 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.118 -6.928 1.963 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.518 -6.539 1.378 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.144 -8.182 1.951 1.00 0.00 H new ATOM 464 N GLU A 45 2.157 -6.366 6.061 1.00 0.00 N ATOM 465 CA GLU A 45 2.667 -5.576 7.169 1.00 0.00 C ATOM 466 C GLU A 45 4.156 -5.287 6.975 1.00 0.00 C ATOM 467 O GLU A 45 4.611 -4.168 7.208 1.00 0.00 O ATOM 468 CB GLU A 45 2.414 -6.279 8.505 1.00 0.00 C ATOM 469 CG GLU A 45 0.915 -6.455 8.757 1.00 0.00 C ATOM 470 CD GLU A 45 0.660 -7.537 9.809 1.00 0.00 C ATOM 471 OE1 GLU A 45 1.488 -7.735 10.709 1.00 0.00 O ATOM 472 OE2 GLU A 45 -0.450 -8.182 9.669 1.00 0.00 O ATOM 0 H GLU A 45 1.568 -7.153 6.333 1.00 0.00 H new ATOM 0 HA GLU A 45 2.133 -4.626 7.188 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.903 -7.253 8.506 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.857 -5.699 9.315 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.485 -5.510 9.090 1.00 0.00 H new ATOM 0 HG3 GLU A 45 0.415 -6.722 7.826 1.00 0.00 H new ATOM 478 N THR A 46 4.875 -6.316 6.551 1.00 0.00 N ATOM 479 CA THR A 46 6.304 -6.187 6.323 1.00 0.00 C ATOM 480 C THR A 46 6.571 -5.337 5.077 1.00 0.00 C ATOM 481 O THR A 46 7.491 -4.521 5.065 1.00 0.00 O ATOM 482 CB THR A 46 6.899 -7.594 6.237 1.00 0.00 C ATOM 483 OG1 THR A 46 7.006 -8.009 7.596 1.00 0.00 O ATOM 484 CG2 THR A 46 8.344 -7.589 5.733 1.00 0.00 C ATOM 0 H THR A 46 4.494 -7.243 6.359 1.00 0.00 H new ATOM 0 HA THR A 46 6.790 -5.663 7.146 1.00 0.00 H new ATOM 0 HB THR A 46 6.287 -8.207 5.576 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.382 -8.913 7.633 1.00 0.00 H new ATOM 0 HG21 THR A 46 8.718 -8.612 5.691 1.00 0.00 H new ATOM 0 HG22 THR A 46 8.380 -7.148 4.737 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.964 -7.004 6.412 1.00 0.00 H new ATOM 492 N HIS A 47 5.749 -5.560 4.062 1.00 0.00 N ATOM 493 CA HIS A 47 5.885 -4.824 2.817 1.00 0.00 C ATOM 494 C HIS A 47 5.569 -3.347 3.054 1.00 0.00 C ATOM 495 O HIS A 47 6.156 -2.472 2.418 1.00 0.00 O ATOM 496 CB HIS A 47 5.016 -5.447 1.721 1.00 0.00 C ATOM 497 CG HIS A 47 5.544 -6.760 1.192 1.00 0.00 C ATOM 498 ND1 HIS A 47 6.108 -7.725 2.007 1.00 0.00 N ATOM 499 CD2 HIS A 47 5.587 -7.256 -0.078 1.00 0.00 C ATOM 500 CE1 HIS A 47 6.472 -8.751 1.252 1.00 0.00 C ATOM 501 NE2 HIS A 47 6.147 -8.459 -0.040 1.00 0.00 N ATOM 0 H HIS A 47 4.988 -6.239 4.076 1.00 0.00 H new ATOM 0 HA HIS A 47 6.915 -4.886 2.465 1.00 0.00 H new ATOM 0 HB2 HIS A 47 4.011 -5.602 2.113 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.930 -4.742 0.894 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.224 -7.658 3.018 1.00 0.00 H new ATOM 0 HD2 HIS A 47 5.227 -6.755 -0.964 1.00 0.00 H new ATOM 0 HE1 HIS A 47 6.943 -9.659 1.599 1.00 0.00 H new ATOM 508 N ARG A 48 4.641 -3.114 3.971 1.00 0.00 N ATOM 509 CA ARG A 48 4.239 -1.758 4.302 1.00 0.00 C ATOM 510 C ARG A 48 5.447 -0.944 4.771 1.00 0.00 C ATOM 511 O ARG A 48 5.724 0.128 4.237 1.00 0.00 O ATOM 512 CB ARG A 48 3.170 -1.750 5.397 1.00 0.00 C ATOM 513 CG ARG A 48 1.833 -2.263 4.862 1.00 0.00 C ATOM 514 CD ARG A 48 0.726 -2.101 5.906 1.00 0.00 C ATOM 515 NE ARG A 48 -0.594 -2.047 5.241 1.00 0.00 N ATOM 516 CZ ARG A 48 -1.695 -1.488 5.787 1.00 0.00 C ATOM 517 NH1 ARG A 48 -1.643 -0.931 7.015 1.00 0.00 N ATOM 518 NH2 ARG A 48 -2.824 -1.496 5.102 1.00 0.00 N ATOM 0 H ARG A 48 4.156 -3.842 4.495 1.00 0.00 H new ATOM 0 HA ARG A 48 3.822 -1.308 3.401 1.00 0.00 H new ATOM 0 HB2 ARG A 48 3.494 -2.372 6.231 1.00 0.00 H new ATOM 0 HB3 ARG A 48 3.047 -0.738 5.783 1.00 0.00 H new ATOM 0 HG2 ARG A 48 1.566 -1.718 3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 48 1.927 -3.313 4.586 1.00 0.00 H new ATOM 0 HD2 ARG A 48 0.754 -2.933 6.610 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.889 -1.190 6.483 1.00 0.00 H new ATOM 0 HE ARG A 48 -0.678 -2.458 4.311 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -0.767 -0.930 7.538 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -2.479 -0.511 7.420 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.855 -1.920 4.175 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.665 -1.078 5.500 1.00 0.00 H new ATOM 528 N MET A 49 6.134 -1.489 5.765 1.00 0.00 N ATOM 529 CA MET A 49 7.308 -0.827 6.312 1.00 0.00 C ATOM 530 C MET A 49 8.334 -0.534 5.215 1.00 0.00 C ATOM 531 O MET A 49 9.038 0.473 5.273 1.00 0.00 O ATOM 532 CB MET A 49 7.943 -1.718 7.382 1.00 0.00 C ATOM 533 CG MET A 49 8.873 -0.909 8.287 1.00 0.00 C ATOM 534 SD MET A 49 8.979 -1.676 9.895 1.00 0.00 S ATOM 535 CE MET A 49 7.558 -0.939 10.685 1.00 0.00 C ATOM 0 H MET A 49 5.901 -2.379 6.205 1.00 0.00 H new ATOM 0 HA MET A 49 6.996 0.120 6.753 1.00 0.00 H new ATOM 0 HB2 MET A 49 7.162 -2.185 7.982 1.00 0.00 H new ATOM 0 HB3 MET A 49 8.503 -2.522 6.905 1.00 0.00 H new ATOM 0 HG2 MET A 49 9.865 -0.845 7.839 1.00 0.00 H new ATOM 0 HG3 MET A 49 8.502 0.111 8.385 1.00 0.00 H new ATOM 0 HE1 MET A 49 7.475 -1.312 11.706 1.00 0.00 H new ATOM 0 HE2 MET A 49 7.673 0.145 10.703 1.00 0.00 H new ATOM 0 HE3 MET A 49 6.657 -1.199 10.129 1.00 0.00 H new ATOM 543 N ASN A 50 8.386 -1.432 4.242 1.00 0.00 N ATOM 544 CA ASN A 50 9.314 -1.283 3.135 1.00 0.00 C ATOM 545 C ASN A 50 8.882 -0.097 2.269 1.00 0.00 C ATOM 546 O ASN A 50 9.703 0.744 1.908 1.00 0.00 O ATOM 547 CB ASN A 50 9.324 -2.534 2.253 1.00 0.00 C ATOM 548 CG ASN A 50 10.072 -3.679 2.936 1.00 0.00 C ATOM 549 OD1 ASN A 50 9.486 -4.574 3.524 1.00 0.00 O ATOM 550 ND2 ASN A 50 11.395 -3.603 2.826 1.00 0.00 N ATOM 0 H ASN A 50 7.800 -2.266 4.198 1.00 0.00 H new ATOM 0 HA ASN A 50 10.310 -1.125 3.548 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.300 -2.840 2.038 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.795 -2.306 1.297 1.00 0.00 H new ATOM 0 HD21 ASN A 50 11.984 -4.321 3.248 1.00 0.00 H new ATOM 0 HD22 ASN A 50 11.821 -2.827 2.320 1.00 0.00 H new ATOM 556 N MET A 51 7.594 -0.068 1.962 1.00 0.00 N ATOM 557 CA MET A 51 7.042 1.000 1.145 1.00 0.00 C ATOM 558 C MET A 51 7.327 2.368 1.769 1.00 0.00 C ATOM 559 O MET A 51 7.784 3.283 1.084 1.00 0.00 O ATOM 560 CB MET A 51 5.531 0.808 1.005 1.00 0.00 C ATOM 561 CG MET A 51 5.213 -0.378 0.092 1.00 0.00 C ATOM 562 SD MET A 51 3.880 -1.342 0.787 1.00 0.00 S ATOM 563 CE MET A 51 2.675 -0.054 1.058 1.00 0.00 C ATOM 0 H MET A 51 6.916 -0.767 2.264 1.00 0.00 H new ATOM 0 HA MET A 51 7.514 0.962 0.163 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.089 0.644 1.988 1.00 0.00 H new ATOM 0 HB3 MET A 51 5.081 1.715 0.600 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.936 -0.020 -0.900 1.00 0.00 H new ATOM 0 HG3 MET A 51 6.099 -1.001 -0.030 1.00 0.00 H new ATOM 0 HE1 MET A 51 1.722 -0.501 1.340 1.00 0.00 H new ATOM 0 HE2 MET A 51 3.018 0.603 1.857 1.00 0.00 H new ATOM 0 HE3 MET A 51 2.548 0.524 0.143 1.00 0.00 H new ATOM 571 N MET A 52 7.044 2.465 3.060 1.00 0.00 N ATOM 572 CA MET A 52 7.264 3.706 3.783 1.00 0.00 C ATOM 573 C MET A 52 8.732 4.130 3.711 1.00 0.00 C ATOM 574 O MET A 52 9.038 5.265 3.347 1.00 0.00 O ATOM 575 CB MET A 52 6.856 3.524 5.246 1.00 0.00 C ATOM 576 CG MET A 52 5.375 3.850 5.446 1.00 0.00 C ATOM 577 SD MET A 52 4.375 2.429 5.039 1.00 0.00 S ATOM 578 CE MET A 52 3.933 2.832 3.357 1.00 0.00 C ATOM 0 H MET A 52 6.664 1.704 3.624 1.00 0.00 H new ATOM 0 HA MET A 52 6.657 4.485 3.322 1.00 0.00 H new ATOM 0 HB2 MET A 52 7.051 2.498 5.557 1.00 0.00 H new ATOM 0 HB3 MET A 52 7.463 4.170 5.880 1.00 0.00 H new ATOM 0 HG2 MET A 52 5.196 4.147 6.480 1.00 0.00 H new ATOM 0 HG3 MET A 52 5.093 4.695 4.818 1.00 0.00 H new ATOM 0 HE1 MET A 52 2.863 2.679 3.215 1.00 0.00 H new ATOM 0 HE2 MET A 52 4.181 3.874 3.155 1.00 0.00 H new ATOM 0 HE3 MET A 52 4.485 2.189 2.672 1.00 0.00 H new ATOM 586 N ARG A 53 9.603 3.195 4.063 1.00 0.00 N ATOM 587 CA ARG A 53 11.032 3.457 4.043 1.00 0.00 C ATOM 588 C ARG A 53 11.542 3.510 2.602 1.00 0.00 C ATOM 589 O ARG A 53 12.722 3.764 2.366 1.00 0.00 O ATOM 590 CB ARG A 53 11.800 2.379 4.810 1.00 0.00 C ATOM 591 CG ARG A 53 12.443 2.958 6.072 1.00 0.00 C ATOM 592 CD ARG A 53 11.785 2.391 7.332 1.00 0.00 C ATOM 593 NE ARG A 53 12.729 1.496 8.036 1.00 0.00 N ATOM 594 CZ ARG A 53 13.637 1.915 8.943 1.00 0.00 C ATOM 595 NH1 ARG A 53 13.733 3.222 9.262 1.00 0.00 N ATOM 596 NH2 ARG A 53 14.431 1.026 9.512 1.00 0.00 N ATOM 0 H ARG A 53 9.346 2.255 4.364 1.00 0.00 H new ATOM 0 HA ARG A 53 11.200 4.420 4.526 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.123 1.569 5.081 1.00 0.00 H new ATOM 0 HB3 ARG A 53 12.570 1.950 4.169 1.00 0.00 H new ATOM 0 HG2 ARG A 53 13.509 2.729 6.079 1.00 0.00 H new ATOM 0 HG3 ARG A 53 12.350 4.044 6.066 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.482 3.204 7.991 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.881 1.843 7.065 1.00 0.00 H new ATOM 0 HE ARG A 53 12.692 0.499 7.823 1.00 0.00 H new ATOM 0 HH11 ARG A 53 13.117 3.902 8.817 1.00 0.00 H new ATOM 0 HH12 ARG A 53 14.422 3.530 9.948 1.00 0.00 H new ATOM 0 HH21 ARG A 53 14.353 0.040 9.264 1.00 0.00 H new ATOM 0 HH22 ARG A 53 15.123 1.326 10.199 1.00 0.00 H new ATOM 606 N LYS A 54 10.628 3.264 1.674 1.00 0.00 N ATOM 607 CA LYS A 54 10.970 3.279 0.263 1.00 0.00 C ATOM 608 C LYS A 54 10.744 4.685 -0.297 1.00 0.00 C ATOM 609 O LYS A 54 11.665 5.297 -0.836 1.00 0.00 O ATOM 610 CB LYS A 54 10.203 2.189 -0.487 1.00 0.00 C ATOM 611 CG LYS A 54 11.065 0.939 -0.671 1.00 0.00 C ATOM 612 CD LYS A 54 12.141 1.168 -1.735 1.00 0.00 C ATOM 613 CE LYS A 54 11.823 0.390 -3.012 1.00 0.00 C ATOM 614 NZ LYS A 54 12.482 -0.935 -2.992 1.00 0.00 N ATOM 0 H LYS A 54 9.650 3.053 1.873 1.00 0.00 H new ATOM 0 HA LYS A 54 12.026 3.045 0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 54 9.297 1.933 0.063 1.00 0.00 H new ATOM 0 HB3 LYS A 54 9.889 2.565 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 54 11.535 0.674 0.276 1.00 0.00 H new ATOM 0 HG3 LYS A 54 10.435 0.098 -0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.213 2.232 -1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 54 13.112 0.858 -1.348 1.00 0.00 H new ATOM 0 HE2 LYS A 54 10.745 0.264 -3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 54 12.157 0.956 -3.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 12.579 -1.289 -3.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 13.424 -0.848 -2.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 11.907 -1.600 -2.437 1.00 0.00 H new ATOM 623 N LEU A 55 9.515 5.157 -0.149 1.00 0.00 N ATOM 624 CA LEU A 55 9.156 6.479 -0.632 1.00 0.00 C ATOM 625 C LEU A 55 9.409 7.506 0.472 1.00 0.00 C ATOM 626 O LEU A 55 9.694 8.670 0.189 1.00 0.00 O ATOM 627 CB LEU A 55 7.721 6.486 -1.162 1.00 0.00 C ATOM 628 CG LEU A 55 6.728 5.591 -0.418 1.00 0.00 C ATOM 629 CD1 LEU A 55 5.349 6.250 -0.341 1.00 0.00 C ATOM 630 CD2 LEU A 55 6.664 4.199 -1.046 1.00 0.00 C ATOM 0 H LEU A 55 8.754 4.646 0.299 1.00 0.00 H new ATOM 0 HA LEU A 55 9.784 6.758 -1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 55 7.349 7.510 -1.133 1.00 0.00 H new ATOM 0 HB3 LEU A 55 7.740 6.183 -2.209 1.00 0.00 H new ATOM 0 HG LEU A 55 7.083 5.464 0.605 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.661 5.594 0.193 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.429 7.200 0.188 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.973 6.427 -1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.951 3.585 -0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 55 6.346 4.283 -2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 55 7.650 3.735 -1.004 1.00 0.00 H new ATOM 641 N GLN A 56 9.298 7.042 1.707 1.00 0.00 N ATOM 642 CA GLN A 56 9.511 7.906 2.856 1.00 0.00 C ATOM 643 C GLN A 56 8.210 8.617 3.232 1.00 0.00 C ATOM 644 O GLN A 56 8.154 9.846 3.256 1.00 0.00 O ATOM 645 CB GLN A 56 10.628 8.915 2.581 1.00 0.00 C ATOM 646 CG GLN A 56 11.777 8.264 1.808 1.00 0.00 C ATOM 647 CD GLN A 56 13.114 8.494 2.517 1.00 0.00 C ATOM 648 OE1 GLN A 56 13.177 8.778 3.701 1.00 0.00 O ATOM 649 NE2 GLN A 56 14.175 8.355 1.728 1.00 0.00 N ATOM 0 H GLN A 56 9.063 6.077 1.938 1.00 0.00 H new ATOM 0 HA GLN A 56 9.822 7.289 3.699 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.232 9.755 2.011 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.000 9.316 3.523 1.00 0.00 H new ATOM 0 HG2 GLN A 56 11.593 7.194 1.709 1.00 0.00 H new ATOM 0 HG3 GLN A 56 11.821 8.675 0.799 1.00 0.00 H new ATOM 0 HE21 GLN A 56 14.051 8.116 0.744 1.00 0.00 H new ATOM 0 HE22 GLN A 56 15.113 8.488 2.106 1.00 0.00 H new ATOM 656 N VAL A 57 7.194 7.815 3.518 1.00 0.00 N ATOM 657 CA VAL A 57 5.899 8.352 3.892 1.00 0.00 C ATOM 658 C VAL A 57 5.614 8.011 5.357 1.00 0.00 C ATOM 659 O VAL A 57 6.500 7.552 6.074 1.00 0.00 O ATOM 660 CB VAL A 57 4.821 7.835 2.938 1.00 0.00 C ATOM 661 CG1 VAL A 57 4.353 6.436 3.345 1.00 0.00 C ATOM 662 CG2 VAL A 57 3.643 8.807 2.863 1.00 0.00 C ATOM 0 H VAL A 57 7.243 6.796 3.498 1.00 0.00 H new ATOM 0 HA VAL A 57 5.897 9.438 3.804 1.00 0.00 H new ATOM 0 HB VAL A 57 5.261 7.765 1.943 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.587 6.092 2.650 1.00 0.00 H new ATOM 0 HG12 VAL A 57 5.198 5.748 3.322 1.00 0.00 H new ATOM 0 HG13 VAL A 57 3.940 6.469 4.353 1.00 0.00 H new ATOM 0 HG21 VAL A 57 2.891 8.415 2.178 1.00 0.00 H new ATOM 0 HG22 VAL A 57 3.205 8.925 3.854 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.992 9.775 2.503 1.00 0.00 H new ATOM 672 N HIS A 58 4.373 8.249 5.756 1.00 0.00 N ATOM 673 CA HIS A 58 3.960 7.973 7.122 1.00 0.00 C ATOM 674 C HIS A 58 3.540 6.506 7.244 1.00 0.00 C ATOM 675 O HIS A 58 4.298 5.681 7.753 1.00 0.00 O ATOM 676 CB HIS A 58 2.862 8.942 7.564 1.00 0.00 C ATOM 677 CG HIS A 58 2.143 8.523 8.824 1.00 0.00 C ATOM 678 ND1 HIS A 58 2.784 7.903 9.882 1.00 0.00 N ATOM 679 CD2 HIS A 58 0.833 8.640 9.184 1.00 0.00 C ATOM 680 CE1 HIS A 58 1.891 7.663 10.831 1.00 0.00 C ATOM 681 NE2 HIS A 58 0.683 8.120 10.397 1.00 0.00 N ATOM 0 H HIS A 58 3.640 8.630 5.157 1.00 0.00 H new ATOM 0 HA HIS A 58 4.799 8.133 7.799 1.00 0.00 H new ATOM 0 HB2 HIS A 58 3.302 9.927 7.720 1.00 0.00 H new ATOM 0 HB3 HIS A 58 2.134 9.042 6.759 1.00 0.00 H new ATOM 0 HD2 HIS A 58 0.050 9.081 8.585 1.00 0.00 H new ATOM 0 HE1 HIS A 58 2.086 7.189 11.781 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -0.193 8.071 10.918 1.00 0.00 H new ATOM 688 N LYS A 59 2.335 6.227 6.770 1.00 0.00 N ATOM 689 CA LYS A 59 1.806 4.876 6.820 1.00 0.00 C ATOM 690 C LYS A 59 1.311 4.474 5.429 1.00 0.00 C ATOM 691 O LYS A 59 1.845 4.931 4.420 1.00 0.00 O ATOM 692 CB LYS A 59 0.739 4.757 7.911 1.00 0.00 C ATOM 693 CG LYS A 59 0.801 3.387 8.592 1.00 0.00 C ATOM 694 CD LYS A 59 0.780 3.532 10.114 1.00 0.00 C ATOM 695 CE LYS A 59 -0.631 3.317 10.666 1.00 0.00 C ATOM 696 NZ LYS A 59 -0.573 2.760 12.035 1.00 0.00 N ATOM 0 H LYS A 59 1.710 6.914 6.349 1.00 0.00 H new ATOM 0 HA LYS A 59 2.590 4.171 7.096 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.883 5.543 8.653 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.249 4.907 7.476 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -0.043 2.778 8.269 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.707 2.865 8.285 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.463 2.810 10.561 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.137 4.523 10.393 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -1.172 4.263 10.675 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -1.183 2.640 10.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -1.539 2.620 12.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -0.075 1.847 12.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -0.064 3.420 12.657 1.00 0.00 H new ATOM 705 N VAL A 60 0.295 3.624 5.421 1.00 0.00 N ATOM 706 CA VAL A 60 -0.279 3.156 4.170 1.00 0.00 C ATOM 707 C VAL A 60 -1.292 4.185 3.661 1.00 0.00 C ATOM 708 O VAL A 60 -1.544 4.273 2.462 1.00 0.00 O ATOM 709 CB VAL A 60 -0.885 1.765 4.361 1.00 0.00 C ATOM 710 CG1 VAL A 60 -1.519 1.260 3.062 1.00 0.00 C ATOM 711 CG2 VAL A 60 0.162 0.777 4.879 1.00 0.00 C ATOM 0 H VAL A 60 -0.146 3.247 6.260 1.00 0.00 H new ATOM 0 HA VAL A 60 0.494 3.058 3.408 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.672 1.843 5.111 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.943 0.269 3.225 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.308 1.945 2.752 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.758 1.206 2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.295 -0.204 5.006 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.981 0.706 4.163 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.547 1.125 5.838 1.00 0.00 H new ATOM 721 N THR A 61 -1.846 4.937 4.602 1.00 0.00 N ATOM 722 CA THR A 61 -2.825 5.956 4.265 1.00 0.00 C ATOM 723 C THR A 61 -2.183 7.052 3.413 1.00 0.00 C ATOM 724 O THR A 61 -2.576 7.262 2.266 1.00 0.00 O ATOM 725 CB THR A 61 -3.433 6.478 5.569 1.00 0.00 C ATOM 726 OG1 THR A 61 -2.328 6.533 6.468 1.00 0.00 O ATOM 727 CG2 THR A 61 -4.388 5.471 6.214 1.00 0.00 C ATOM 0 H THR A 61 -1.635 4.860 5.597 1.00 0.00 H new ATOM 0 HA THR A 61 -3.630 5.544 3.656 1.00 0.00 H new ATOM 0 HB THR A 61 -3.965 7.409 5.375 1.00 0.00 H new ATOM 0 HG1 THR A 61 -2.631 6.863 7.339 1.00 0.00 H new ATOM 0 HG21 THR A 61 -4.791 5.891 7.136 1.00 0.00 H new ATOM 0 HG22 THR A 61 -5.205 5.253 5.527 1.00 0.00 H new ATOM 0 HG23 THR A 61 -3.849 4.551 6.440 1.00 0.00 H new ATOM 735 N GLU A 62 -1.204 7.721 4.006 1.00 0.00 N ATOM 736 CA GLU A 62 -0.504 8.790 3.314 1.00 0.00 C ATOM 737 C GLU A 62 0.082 8.277 1.997 1.00 0.00 C ATOM 738 O GLU A 62 0.372 9.061 1.096 1.00 0.00 O ATOM 739 CB GLU A 62 0.587 9.393 4.201 1.00 0.00 C ATOM 740 CG GLU A 62 -0.012 10.343 5.239 1.00 0.00 C ATOM 741 CD GLU A 62 0.771 11.657 5.296 1.00 0.00 C ATOM 742 OE1 GLU A 62 1.986 11.645 5.544 1.00 0.00 O ATOM 743 OE2 GLU A 62 0.073 12.718 5.069 1.00 0.00 O ATOM 0 H GLU A 62 -0.880 7.543 4.957 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.220 9.579 3.086 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.133 8.595 4.705 1.00 0.00 H new ATOM 0 HB3 GLU A 62 1.307 9.931 3.584 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -1.054 10.547 4.992 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.004 9.868 6.220 1.00 0.00 H new ATOM 749 N LEU A 63 0.236 6.963 1.928 1.00 0.00 N ATOM 750 CA LEU A 63 0.781 6.336 0.735 1.00 0.00 C ATOM 751 C LEU A 63 -0.297 6.291 -0.350 1.00 0.00 C ATOM 752 O LEU A 63 -0.025 6.585 -1.513 1.00 0.00 O ATOM 753 CB LEU A 63 1.371 4.966 1.072 1.00 0.00 C ATOM 754 CG LEU A 63 1.976 4.189 -0.098 1.00 0.00 C ATOM 755 CD1 LEU A 63 2.597 5.139 -1.124 1.00 0.00 C ATOM 756 CD2 LEU A 63 2.979 3.143 0.396 1.00 0.00 C ATOM 0 H LEU A 63 -0.007 6.315 2.678 1.00 0.00 H new ATOM 0 HA LEU A 63 1.608 6.925 0.339 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.143 5.102 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.587 4.356 1.521 1.00 0.00 H new ATOM 0 HG LEU A 63 1.173 3.651 -0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.020 4.561 -1.946 1.00 0.00 H new ATOM 0 HD12 LEU A 63 1.830 5.810 -1.510 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.384 5.724 -0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.394 2.605 -0.457 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.784 3.639 0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.474 2.439 1.058 1.00 0.00 H new ATOM 767 N LEU A 64 -1.498 5.920 0.068 1.00 0.00 N ATOM 768 CA LEU A 64 -2.618 5.833 -0.853 1.00 0.00 C ATOM 769 C LEU A 64 -2.753 7.154 -1.611 1.00 0.00 C ATOM 770 O LEU A 64 -3.107 7.165 -2.789 1.00 0.00 O ATOM 771 CB LEU A 64 -3.890 5.415 -0.112 1.00 0.00 C ATOM 772 CG LEU A 64 -4.124 3.910 0.025 1.00 0.00 C ATOM 773 CD1 LEU A 64 -2.810 3.138 -0.109 1.00 0.00 C ATOM 774 CD2 LEU A 64 -4.848 3.585 1.333 1.00 0.00 C ATOM 0 H LEU A 64 -1.720 5.676 1.033 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.441 5.056 -1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -3.864 5.851 0.887 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -4.746 5.850 -0.628 1.00 0.00 H new ATOM 0 HG LEU A 64 -4.772 3.589 -0.790 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -3.003 2.070 -0.008 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -2.370 3.336 -1.086 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.119 3.457 0.672 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -5.002 2.508 1.406 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -4.246 3.923 2.176 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -5.813 4.092 1.350 1.00 0.00 H new ATOM 785 N ASN A 65 -2.464 8.237 -0.905 1.00 0.00 N ATOM 786 CA ASN A 65 -2.548 9.561 -1.497 1.00 0.00 C ATOM 787 C ASN A 65 -1.287 9.829 -2.320 1.00 0.00 C ATOM 788 O ASN A 65 -1.305 10.639 -3.247 1.00 0.00 O ATOM 789 CB ASN A 65 -2.646 10.642 -0.418 1.00 0.00 C ATOM 790 CG ASN A 65 -2.681 12.039 -1.042 1.00 0.00 C ATOM 791 OD1 ASN A 65 -3.651 12.445 -1.661 1.00 0.00 O ATOM 792 ND2 ASN A 65 -1.574 12.748 -0.843 1.00 0.00 N ATOM 0 H ASN A 65 -2.171 8.225 0.072 1.00 0.00 H new ATOM 0 HA ASN A 65 -3.440 9.594 -2.123 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -3.544 10.484 0.179 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -1.795 10.563 0.259 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -1.500 13.694 -1.218 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -0.799 12.346 -0.315 1.00 0.00 H new ATOM 798 N CYS A 66 -0.221 9.133 -1.954 1.00 0.00 N ATOM 799 CA CYS A 66 1.047 9.285 -2.648 1.00 0.00 C ATOM 800 C CYS A 66 0.894 8.714 -4.058 1.00 0.00 C ATOM 801 O CYS A 66 1.467 9.240 -5.011 1.00 0.00 O ATOM 802 CB CYS A 66 2.193 8.620 -1.883 1.00 0.00 C ATOM 803 SG CYS A 66 2.808 9.742 -0.576 1.00 0.00 S ATOM 0 H CYS A 66 -0.209 8.462 -1.186 1.00 0.00 H new ATOM 0 HA CYS A 66 1.306 10.342 -2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.851 7.685 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 66 3.002 8.370 -2.569 1.00 0.00 H new ATOM 0 HG CYS A 66 1.985 9.729 0.430 1.00 0.00 H new ATOM 808 N ALA A 67 0.118 7.644 -4.149 1.00 0.00 N ATOM 809 CA ALA A 67 -0.118 6.996 -5.428 1.00 0.00 C ATOM 810 C ALA A 67 -1.318 7.651 -6.114 1.00 0.00 C ATOM 811 O ALA A 67 -1.240 8.025 -7.283 1.00 0.00 O ATOM 812 CB ALA A 67 -0.320 5.495 -5.209 1.00 0.00 C ATOM 0 H ALA A 67 -0.356 7.209 -3.357 1.00 0.00 H new ATOM 0 HA ALA A 67 0.743 7.118 -6.085 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -0.497 5.008 -6.168 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.571 5.072 -4.746 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -1.178 5.335 -4.557 1.00 0.00 H new ATOM 818 N ARG A 68 -2.399 7.771 -5.359 1.00 0.00 N ATOM 819 CA ARG A 68 -3.613 8.375 -5.879 1.00 0.00 C ATOM 820 C ARG A 68 -3.378 9.855 -6.193 1.00 0.00 C ATOM 821 O ARG A 68 -3.610 10.299 -7.317 1.00 0.00 O ATOM 822 CB ARG A 68 -4.764 8.252 -4.878 1.00 0.00 C ATOM 823 CG ARG A 68 -6.117 8.272 -5.593 1.00 0.00 C ATOM 824 CD ARG A 68 -6.789 9.640 -5.454 1.00 0.00 C ATOM 825 NE ARG A 68 -7.720 9.863 -6.582 1.00 0.00 N ATOM 826 CZ ARG A 68 -7.336 10.263 -7.813 1.00 0.00 C ATOM 827 NH1 ARG A 68 -6.032 10.489 -8.084 1.00 0.00 N ATOM 828 NH2 ARG A 68 -8.253 10.432 -8.746 1.00 0.00 N ATOM 0 H ARG A 68 -2.460 7.460 -4.390 1.00 0.00 H new ATOM 0 HA ARG A 68 -3.881 7.843 -6.792 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.661 7.326 -4.312 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -4.716 9.071 -4.160 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -5.979 8.036 -6.648 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -6.764 7.500 -5.176 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -7.330 9.694 -4.509 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -6.033 10.425 -5.435 1.00 0.00 H new ATOM 0 HE ARG A 68 -8.714 9.705 -6.419 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -5.330 10.358 -7.356 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -5.750 10.791 -9.017 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -9.236 10.261 -8.532 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -7.980 10.734 -9.681 1.00 0.00 H new