USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=15 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 :FLIP no HD1:sc= -10.2! C(o=-17!,f=-13!) USER MOD Set 1.2: A 51 MET CE :methyl 169:sc= -3.05! (180deg=-2.65) USER MOD Set 2.1: A 28 TYR OH : rot 127:sc= 0.398 USER MOD Set 2.2: A 36 LYS NZ :NH3+ -137:sc= 0.238 (180deg=-0.0102) USER MOD Single : A 19 GLN :FLIP amide:sc= -5.26! C(o=-8.1!,f=-5.3!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -2.67! C(o=-2.7!,f=-4.2!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 50:sc= -1.16 USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= -1.19 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 -122:sc= -0.0348 (180deg=-0.404) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0.0036) USER MOD Single : A 52 MET CE :methyl -117:sc= -12.6! (180deg=-18.6!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.194 K(o=-0.19,f=-1.6!) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 59 LYS NZ :NH3+ -155:sc= -3.77! (180deg=-4.86!) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.875 K(o=-0.88,f=-6.3!) USER MOD Single : A 66 CYS SG : rot -130:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 15 7.312 -1.849 -8.412 1.00 0.00 N ATOM 2 CA LEU A 15 6.365 -2.754 -9.043 1.00 0.00 C ATOM 3 C LEU A 15 5.539 -3.454 -7.963 1.00 0.00 C ATOM 4 O LEU A 15 4.331 -3.242 -7.864 1.00 0.00 O ATOM 5 CB LEU A 15 7.091 -3.717 -9.985 1.00 0.00 C ATOM 6 CG LEU A 15 7.091 -3.334 -11.466 1.00 0.00 C ATOM 7 CD1 LEU A 15 8.128 -4.147 -12.243 1.00 0.00 C ATOM 8 CD2 LEU A 15 5.691 -3.468 -12.067 1.00 0.00 C ATOM 0 HA LEU A 15 5.666 -2.200 -9.669 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.125 -3.807 -9.654 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.637 -4.703 -9.885 1.00 0.00 H new ATOM 0 HG LEU A 15 7.377 -2.285 -11.547 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.107 -3.855 -13.293 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.120 -3.957 -11.833 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.897 -5.209 -12.157 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.719 -3.190 -13.121 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.352 -4.500 -11.973 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.003 -2.810 -11.536 1.00 0.00 H new ATOM 19 N ARG A 16 6.223 -4.278 -7.182 1.00 0.00 N ATOM 20 CA ARG A 16 5.567 -5.014 -6.113 1.00 0.00 C ATOM 21 C ARG A 16 4.889 -4.045 -5.142 1.00 0.00 C ATOM 22 O ARG A 16 3.686 -4.140 -4.903 1.00 0.00 O ATOM 23 CB ARG A 16 6.567 -5.878 -5.344 1.00 0.00 C ATOM 24 CG ARG A 16 6.406 -7.355 -5.707 1.00 0.00 C ATOM 25 CD ARG A 16 7.720 -7.939 -6.230 1.00 0.00 C ATOM 26 NE ARG A 16 8.446 -8.618 -5.133 1.00 0.00 N ATOM 27 CZ ARG A 16 8.010 -9.738 -4.519 1.00 0.00 C ATOM 28 NH1 ARG A 16 6.849 -10.317 -4.889 1.00 0.00 N ATOM 29 NH2 ARG A 16 8.740 -10.260 -3.550 1.00 0.00 N ATOM 0 H ARG A 16 7.224 -4.452 -7.268 1.00 0.00 H new ATOM 0 HA ARG A 16 4.819 -5.663 -6.568 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.583 -5.553 -5.569 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.420 -5.745 -4.272 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.079 -7.915 -4.831 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.629 -7.464 -6.464 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.518 -8.645 -7.035 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.338 -7.146 -6.650 1.00 0.00 H new ATOM 0 HE ARG A 16 9.330 -8.215 -4.822 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.292 -9.908 -5.639 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.529 -11.163 -4.418 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.617 -9.817 -3.277 1.00 0.00 H new ATOM 0 HH22 ARG A 16 8.426 -11.106 -3.074 1.00 0.00 H new ATOM 39 N GLU A 17 5.690 -3.134 -4.610 1.00 0.00 N ATOM 40 CA GLU A 17 5.183 -2.148 -3.670 1.00 0.00 C ATOM 41 C GLU A 17 4.183 -1.220 -4.362 1.00 0.00 C ATOM 42 O GLU A 17 3.148 -0.878 -3.790 1.00 0.00 O ATOM 43 CB GLU A 17 6.326 -1.351 -3.039 1.00 0.00 C ATOM 44 CG GLU A 17 7.449 -2.279 -2.573 1.00 0.00 C ATOM 45 CD GLU A 17 8.563 -2.360 -3.617 1.00 0.00 C ATOM 46 OE1 GLU A 17 9.083 -3.454 -3.888 1.00 0.00 O ATOM 47 OE2 GLU A 17 8.886 -1.234 -4.159 1.00 0.00 O ATOM 0 H GLU A 17 6.687 -3.058 -4.812 1.00 0.00 H new ATOM 0 HA GLU A 17 4.666 -2.673 -2.867 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.717 -0.635 -3.762 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.950 -0.776 -2.193 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.856 -1.917 -1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.048 -3.275 -2.386 1.00 0.00 H new ATOM 53 N ARG A 18 4.527 -0.837 -5.583 1.00 0.00 N ATOM 54 CA ARG A 18 3.674 0.045 -6.360 1.00 0.00 C ATOM 55 C ARG A 18 2.338 -0.639 -6.662 1.00 0.00 C ATOM 56 O ARG A 18 1.316 0.028 -6.814 1.00 0.00 O ATOM 57 CB ARG A 18 4.344 0.443 -7.677 1.00 0.00 C ATOM 58 CG ARG A 18 3.554 1.545 -8.382 1.00 0.00 C ATOM 59 CD ARG A 18 3.308 1.189 -9.851 1.00 0.00 C ATOM 60 NE ARG A 18 4.443 1.651 -10.681 1.00 0.00 N ATOM 61 CZ ARG A 18 4.677 1.230 -11.941 1.00 0.00 C ATOM 62 NH1 ARG A 18 3.857 0.333 -12.528 1.00 0.00 N ATOM 63 NH2 ARG A 18 5.722 1.710 -12.591 1.00 0.00 N ATOM 0 H ARG A 18 5.386 -1.122 -6.053 1.00 0.00 H new ATOM 0 HA ARG A 18 3.501 0.944 -5.768 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.360 0.786 -7.483 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.421 -0.428 -8.328 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.600 1.695 -7.876 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.100 2.486 -8.319 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.185 0.111 -9.957 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.383 1.651 -10.196 1.00 0.00 H new ATOM 0 HE ARG A 18 5.088 2.329 -10.275 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.052 -0.032 -12.018 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.042 0.020 -13.481 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.336 2.388 -12.139 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.915 1.403 -13.544 1.00 0.00 H new ATOM 73 N GLN A 19 2.392 -1.961 -6.741 1.00 0.00 N ATOM 74 CA GLN A 19 1.199 -2.741 -7.022 1.00 0.00 C ATOM 75 C GLN A 19 0.234 -2.684 -5.836 1.00 0.00 C ATOM 76 O GLN A 19 -0.953 -2.416 -6.009 1.00 0.00 O ATOM 77 CB GLN A 19 1.561 -4.188 -7.366 1.00 0.00 C ATOM 78 CG GLN A 19 0.566 -5.166 -6.735 1.00 0.00 C ATOM 79 CD GLN A 19 -0.848 -4.934 -7.273 1.00 0.00 C ATOM 80 OE1 GLN A 19 -1.808 -5.139 -6.376 1.00 0.00 O flip ATOM 81 NE2 GLN A 19 -1.053 -4.590 -8.425 1.00 0.00 N flip ATOM 0 H GLN A 19 3.242 -2.511 -6.615 1.00 0.00 H new ATOM 0 HA GLN A 19 0.701 -2.308 -7.890 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.568 -4.318 -8.448 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.568 -4.409 -7.012 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.875 -6.190 -6.944 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.571 -5.047 -5.652 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.269 -4.450 -9.063 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.008 -4.442 -8.751 1.00 0.00 H new ATOM 88 N VAL A 20 0.782 -2.941 -4.657 1.00 0.00 N ATOM 89 CA VAL A 20 -0.015 -2.922 -3.441 1.00 0.00 C ATOM 90 C VAL A 20 -0.372 -1.474 -3.093 1.00 0.00 C ATOM 91 O VAL A 20 -1.505 -1.184 -2.712 1.00 0.00 O ATOM 92 CB VAL A 20 0.729 -3.642 -2.316 1.00 0.00 C ATOM 93 CG1 VAL A 20 -0.249 -4.354 -1.380 1.00 0.00 C ATOM 94 CG2 VAL A 20 1.760 -4.620 -2.880 1.00 0.00 C ATOM 0 H VAL A 20 1.768 -3.163 -4.518 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.951 -3.461 -3.589 1.00 0.00 H new ATOM 0 HB VAL A 20 1.263 -2.892 -1.733 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.306 -4.858 -0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.927 -3.624 -0.939 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.824 -5.088 -1.944 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.275 -5.119 -2.059 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.256 -5.364 -3.498 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.485 -4.076 -3.486 1.00 0.00 H new ATOM 104 N LEU A 21 0.618 -0.604 -3.236 1.00 0.00 N ATOM 105 CA LEU A 21 0.423 0.805 -2.941 1.00 0.00 C ATOM 106 C LEU A 21 -0.752 1.337 -3.764 1.00 0.00 C ATOM 107 O LEU A 21 -1.390 2.316 -3.381 1.00 0.00 O ATOM 108 CB LEU A 21 1.724 1.581 -3.155 1.00 0.00 C ATOM 109 CG LEU A 21 1.745 3.015 -2.620 1.00 0.00 C ATOM 110 CD1 LEU A 21 1.124 3.088 -1.225 1.00 0.00 C ATOM 111 CD2 LEU A 21 3.163 3.589 -2.646 1.00 0.00 C ATOM 0 H LEU A 21 1.557 -0.848 -3.552 1.00 0.00 H new ATOM 0 HA LEU A 21 0.165 0.942 -1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.536 1.027 -2.685 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.935 1.610 -4.224 1.00 0.00 H new ATOM 0 HG LEU A 21 1.135 3.634 -3.278 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.151 4.117 -0.868 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.090 2.747 -1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.687 2.452 -0.542 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.150 4.609 -2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.816 2.975 -2.025 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.535 3.593 -3.670 1.00 0.00 H new ATOM 122 N LYS A 22 -1.003 0.667 -4.880 1.00 0.00 N ATOM 123 CA LYS A 22 -2.090 1.060 -5.759 1.00 0.00 C ATOM 124 C LYS A 22 -3.427 0.712 -5.098 1.00 0.00 C ATOM 125 O LYS A 22 -4.301 1.567 -4.972 1.00 0.00 O ATOM 126 CB LYS A 22 -1.909 0.437 -7.145 1.00 0.00 C ATOM 127 CG LYS A 22 -2.937 0.991 -8.133 1.00 0.00 C ATOM 128 CD LYS A 22 -4.009 -0.053 -8.454 1.00 0.00 C ATOM 129 CE LYS A 22 -5.226 0.595 -9.117 1.00 0.00 C ATOM 130 NZ LYS A 22 -6.035 -0.423 -9.823 1.00 0.00 N ATOM 0 H LYS A 22 -0.472 -0.145 -5.195 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.083 2.139 -5.915 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.902 0.640 -7.510 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.011 -0.646 -7.077 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.406 1.881 -7.714 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.436 1.297 -9.051 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.594 -0.815 -9.114 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.316 -0.558 -7.538 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.835 1.094 -8.363 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.899 1.361 -9.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.857 0.034 -10.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.455 -0.880 -10.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.362 -1.139 -9.143 1.00 0.00 H new ATOM 139 N LEU A 23 -3.541 -0.546 -4.695 1.00 0.00 N ATOM 140 CA LEU A 23 -4.755 -1.017 -4.053 1.00 0.00 C ATOM 141 C LEU A 23 -4.862 -0.396 -2.659 1.00 0.00 C ATOM 142 O LEU A 23 -5.933 0.060 -2.260 1.00 0.00 O ATOM 143 CB LEU A 23 -4.800 -2.547 -4.048 1.00 0.00 C ATOM 144 CG LEU A 23 -3.620 -3.251 -3.374 1.00 0.00 C ATOM 145 CD1 LEU A 23 -3.751 -3.203 -1.851 1.00 0.00 C ATOM 146 CD2 LEU A 23 -3.468 -4.682 -3.891 1.00 0.00 C ATOM 0 H LEU A 23 -2.813 -1.252 -4.801 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.632 -0.697 -4.615 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.717 -2.862 -3.551 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.862 -2.892 -5.080 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.707 -2.715 -3.636 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.900 -3.710 -1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.774 -2.165 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -4.673 -3.700 -1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.622 -5.160 -3.396 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.378 -5.244 -3.679 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.295 -4.664 -4.967 1.00 0.00 H new ATOM 157 N ILE A 24 -3.739 -0.396 -1.957 1.00 0.00 N ATOM 158 CA ILE A 24 -3.693 0.162 -0.616 1.00 0.00 C ATOM 159 C ILE A 24 -4.391 1.524 -0.612 1.00 0.00 C ATOM 160 O ILE A 24 -5.092 1.864 0.340 1.00 0.00 O ATOM 161 CB ILE A 24 -2.254 0.207 -0.103 1.00 0.00 C ATOM 162 CG1 ILE A 24 -2.163 -0.332 1.327 1.00 0.00 C ATOM 163 CG2 ILE A 24 -1.672 1.618 -0.221 1.00 0.00 C ATOM 164 CD1 ILE A 24 -0.796 -0.968 1.588 1.00 0.00 C ATOM 0 H ILE A 24 -2.853 -0.774 -2.292 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.235 -0.477 0.082 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.648 -0.445 -0.732 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.332 0.478 2.036 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.949 -1.069 1.492 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.647 1.621 0.151 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.680 1.929 -1.266 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.274 2.310 0.368 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -0.758 -1.343 2.611 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.640 -1.793 0.893 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -0.014 -0.222 1.446 1.00 0.00 H new ATOM 175 N ASP A 25 -4.173 2.268 -1.687 1.00 0.00 N ATOM 176 CA ASP A 25 -4.771 3.585 -1.819 1.00 0.00 C ATOM 177 C ASP A 25 -6.277 3.438 -2.040 1.00 0.00 C ATOM 178 O ASP A 25 -7.064 4.244 -1.546 1.00 0.00 O ATOM 179 CB ASP A 25 -4.188 4.337 -3.019 1.00 0.00 C ATOM 180 CG ASP A 25 -5.025 5.520 -3.510 1.00 0.00 C ATOM 181 OD1 ASP A 25 -6.230 5.385 -3.770 1.00 0.00 O ATOM 182 OD2 ASP A 25 -4.383 6.632 -3.622 1.00 0.00 O ATOM 0 H ASP A 25 -3.590 1.983 -2.474 1.00 0.00 H new ATOM 0 HA ASP A 25 -4.561 4.143 -0.906 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.195 4.699 -2.754 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.062 3.634 -3.843 1.00 0.00 H new ATOM 187 N GLU A 26 -6.635 2.400 -2.783 1.00 0.00 N ATOM 188 CA GLU A 26 -8.033 2.135 -3.075 1.00 0.00 C ATOM 189 C GLU A 26 -8.793 1.816 -1.787 1.00 0.00 C ATOM 190 O GLU A 26 -9.753 2.503 -1.441 1.00 0.00 O ATOM 191 CB GLU A 26 -8.176 1.001 -4.092 1.00 0.00 C ATOM 192 CG GLU A 26 -9.637 0.821 -4.511 1.00 0.00 C ATOM 193 CD GLU A 26 -10.352 -0.169 -3.590 1.00 0.00 C ATOM 194 OE1 GLU A 26 -10.083 -1.377 -3.650 1.00 0.00 O ATOM 195 OE2 GLU A 26 -11.216 0.358 -2.790 1.00 0.00 O ATOM 0 H GLU A 26 -5.980 1.733 -3.191 1.00 0.00 H new ATOM 0 HA GLU A 26 -8.468 3.031 -3.517 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -7.566 1.216 -4.970 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -7.800 0.073 -3.662 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -10.148 1.783 -4.484 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -9.683 0.465 -5.540 1.00 0.00 H new ATOM 201 N GLY A 27 -8.336 0.771 -1.111 1.00 0.00 N ATOM 202 CA GLY A 27 -8.962 0.352 0.130 1.00 0.00 C ATOM 203 C GLY A 27 -8.886 -1.167 0.298 1.00 0.00 C ATOM 204 O GLY A 27 -9.500 -1.910 -0.467 1.00 0.00 O ATOM 0 H GLY A 27 -7.540 0.203 -1.400 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -8.470 0.839 0.972 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.004 0.671 0.141 1.00 0.00 H new ATOM 208 N TYR A 28 -8.127 -1.583 1.302 1.00 0.00 N ATOM 209 CA TYR A 28 -7.964 -3.000 1.579 1.00 0.00 C ATOM 210 C TYR A 28 -7.336 -3.221 2.955 1.00 0.00 C ATOM 211 O TYR A 28 -7.728 -4.132 3.683 1.00 0.00 O ATOM 212 CB TYR A 28 -7.013 -3.533 0.505 1.00 0.00 C ATOM 213 CG TYR A 28 -7.648 -3.658 -0.882 1.00 0.00 C ATOM 214 CD1 TYR A 28 -8.442 -4.746 -1.180 1.00 0.00 C ATOM 215 CD2 TYR A 28 -7.425 -2.683 -1.833 1.00 0.00 C ATOM 216 CE1 TYR A 28 -9.040 -4.865 -2.486 1.00 0.00 C ATOM 217 CE2 TYR A 28 -8.022 -2.802 -3.138 1.00 0.00 C ATOM 218 CZ TYR A 28 -8.800 -3.886 -3.400 1.00 0.00 C ATOM 219 OH TYR A 28 -9.363 -3.999 -4.633 1.00 0.00 O ATOM 0 H TYR A 28 -7.619 -0.964 1.933 1.00 0.00 H new ATOM 0 HA TYR A 28 -8.929 -3.506 1.571 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.149 -2.872 0.439 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -6.644 -4.511 0.814 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.615 -5.508 -0.435 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -6.803 -1.832 -1.599 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -9.664 -5.711 -2.733 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.855 -2.047 -3.892 1.00 0.00 H new ATOM 0 HH TYR A 28 -9.851 -3.176 -4.847 1.00 0.00 H new ATOM 228 N THR A 29 -6.369 -2.371 3.273 1.00 0.00 N ATOM 229 CA THR A 29 -5.682 -2.461 4.550 1.00 0.00 C ATOM 230 C THR A 29 -4.790 -3.704 4.588 1.00 0.00 C ATOM 231 O THR A 29 -3.578 -3.609 4.405 1.00 0.00 O ATOM 232 CB THR A 29 -6.737 -2.435 5.657 1.00 0.00 C ATOM 233 OG1 THR A 29 -7.565 -1.324 5.323 1.00 0.00 O ATOM 234 CG2 THR A 29 -6.146 -2.065 7.019 1.00 0.00 C ATOM 0 H THR A 29 -6.046 -1.617 2.667 1.00 0.00 H new ATOM 0 HA THR A 29 -5.012 -1.614 4.701 1.00 0.00 H new ATOM 0 HB THR A 29 -7.218 -3.411 5.723 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.278 -1.235 5.989 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.936 -2.061 7.770 1.00 0.00 H new ATOM 0 HG22 THR A 29 -5.386 -2.795 7.296 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.694 -1.075 6.963 1.00 0.00 H new ATOM 242 N ASN A 30 -5.425 -4.842 4.827 1.00 0.00 N ATOM 243 CA ASN A 30 -4.705 -6.102 4.893 1.00 0.00 C ATOM 244 C ASN A 30 -5.631 -7.237 4.450 1.00 0.00 C ATOM 245 O ASN A 30 -5.395 -7.870 3.423 1.00 0.00 O ATOM 246 CB ASN A 30 -4.242 -6.398 6.320 1.00 0.00 C ATOM 247 CG ASN A 30 -3.459 -5.218 6.899 1.00 0.00 C ATOM 248 OD1 ASN A 30 -3.997 -4.358 7.578 1.00 0.00 O ATOM 249 ND2 ASN A 30 -2.166 -5.224 6.594 1.00 0.00 N ATOM 0 H ASN A 30 -6.431 -4.918 4.977 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.835 -6.028 4.241 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.106 -6.610 6.950 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.617 -7.291 6.325 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.559 -4.478 6.933 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.781 -5.975 6.021 1.00 0.00 H new ATOM 255 N HIS A 31 -6.664 -7.460 5.249 1.00 0.00 N ATOM 256 CA HIS A 31 -7.627 -8.507 4.953 1.00 0.00 C ATOM 257 C HIS A 31 -8.062 -8.406 3.490 1.00 0.00 C ATOM 258 O HIS A 31 -8.351 -9.418 2.853 1.00 0.00 O ATOM 259 CB HIS A 31 -8.805 -8.453 5.927 1.00 0.00 C ATOM 260 CG HIS A 31 -9.586 -9.743 6.020 1.00 0.00 C ATOM 261 ND1 HIS A 31 -9.543 -10.568 7.130 1.00 0.00 N ATOM 262 CD2 HIS A 31 -10.428 -10.340 5.129 1.00 0.00 C ATOM 263 CE1 HIS A 31 -10.328 -11.611 6.907 1.00 0.00 C ATOM 264 NE2 HIS A 31 -10.875 -11.469 5.665 1.00 0.00 N ATOM 0 H HIS A 31 -6.855 -6.933 6.101 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.162 -9.483 5.091 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -8.432 -8.194 6.918 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -9.480 -7.653 5.621 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -10.687 -9.959 4.152 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.504 -12.430 7.588 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -11.521 -12.122 5.222 1.00 0.00 H new ATOM 271 N GLY A 32 -8.096 -7.176 2.999 1.00 0.00 N ATOM 272 CA GLY A 32 -8.491 -6.928 1.624 1.00 0.00 C ATOM 273 C GLY A 32 -7.337 -7.215 0.662 1.00 0.00 C ATOM 274 O GLY A 32 -7.533 -7.839 -0.380 1.00 0.00 O ATOM 0 H GLY A 32 -7.856 -6.339 3.531 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.346 -7.554 1.369 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.811 -5.892 1.515 1.00 0.00 H new ATOM 278 N ILE A 33 -6.159 -6.746 1.045 1.00 0.00 N ATOM 279 CA ILE A 33 -4.973 -6.945 0.230 1.00 0.00 C ATOM 280 C ILE A 33 -4.661 -8.441 0.147 1.00 0.00 C ATOM 281 O ILE A 33 -4.050 -8.898 -0.818 1.00 0.00 O ATOM 282 CB ILE A 33 -3.810 -6.103 0.760 1.00 0.00 C ATOM 283 CG1 ILE A 33 -4.244 -4.653 0.989 1.00 0.00 C ATOM 284 CG2 ILE A 33 -2.596 -6.199 -0.166 1.00 0.00 C ATOM 285 CD1 ILE A 33 -3.034 -3.756 1.258 1.00 0.00 C ATOM 0 H ILE A 33 -6.000 -6.228 1.909 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.149 -6.598 -0.788 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.509 -6.506 1.727 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.784 -4.289 0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.932 -4.604 1.833 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.784 -5.591 0.234 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.272 -7.237 -0.235 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.866 -5.837 -1.158 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.369 -2.731 1.417 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.510 -4.109 2.146 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.360 -3.788 0.402 1.00 0.00 H new ATOM 296 N SER A 34 -5.094 -9.162 1.171 1.00 0.00 N ATOM 297 CA SER A 34 -4.869 -10.595 1.226 1.00 0.00 C ATOM 298 C SER A 34 -5.728 -11.301 0.174 1.00 0.00 C ATOM 299 O SER A 34 -5.229 -12.128 -0.588 1.00 0.00 O ATOM 300 CB SER A 34 -5.175 -11.148 2.618 1.00 0.00 C ATOM 301 OG SER A 34 -6.225 -10.429 3.260 1.00 0.00 O ATOM 0 H SER A 34 -5.600 -8.779 1.970 1.00 0.00 H new ATOM 0 HA SER A 34 -3.817 -10.784 1.013 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.452 -12.199 2.537 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.276 -11.102 3.232 1.00 0.00 H new ATOM 0 HG SER A 34 -6.989 -10.352 2.651 1.00 0.00 H new ATOM 306 N GLU A 35 -7.005 -10.948 0.167 1.00 0.00 N ATOM 307 CA GLU A 35 -7.938 -11.537 -0.779 1.00 0.00 C ATOM 308 C GLU A 35 -7.587 -11.112 -2.205 1.00 0.00 C ATOM 309 O GLU A 35 -7.982 -11.769 -3.168 1.00 0.00 O ATOM 310 CB GLU A 35 -9.379 -11.160 -0.433 1.00 0.00 C ATOM 311 CG GLU A 35 -10.323 -12.345 -0.649 1.00 0.00 C ATOM 312 CD GLU A 35 -11.052 -12.228 -1.990 1.00 0.00 C ATOM 313 OE1 GLU A 35 -11.554 -11.147 -2.331 1.00 0.00 O ATOM 314 OE2 GLU A 35 -11.085 -13.312 -2.688 1.00 0.00 O ATOM 0 H GLU A 35 -7.415 -10.262 0.801 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.855 -12.622 -0.714 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.434 -10.832 0.605 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.697 -10.320 -1.050 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.757 -13.276 -0.619 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -11.050 -12.388 0.162 1.00 0.00 H new ATOM 320 N LYS A 36 -6.848 -10.016 -2.299 1.00 0.00 N ATOM 321 CA LYS A 36 -6.439 -9.495 -3.592 1.00 0.00 C ATOM 322 C LYS A 36 -5.077 -10.083 -3.965 1.00 0.00 C ATOM 323 O LYS A 36 -4.924 -10.677 -5.031 1.00 0.00 O ATOM 324 CB LYS A 36 -6.469 -7.966 -3.588 1.00 0.00 C ATOM 325 CG LYS A 36 -6.144 -7.408 -4.975 1.00 0.00 C ATOM 326 CD LYS A 36 -6.452 -5.911 -5.049 1.00 0.00 C ATOM 327 CE LYS A 36 -6.162 -5.359 -6.446 1.00 0.00 C ATOM 328 NZ LYS A 36 -6.960 -4.141 -6.700 1.00 0.00 N ATOM 0 H LYS A 36 -6.522 -9.474 -1.499 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.142 -9.801 -4.366 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.453 -7.619 -3.274 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.750 -7.586 -2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.092 -7.578 -5.202 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.723 -7.940 -5.730 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.498 -5.739 -4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.853 -5.376 -4.312 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.100 -5.131 -6.540 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.393 -6.115 -7.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.350 -4.176 -7.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.739 -4.087 -6.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.353 -3.302 -6.602 1.00 0.00 H new ATOM 337 N LEU A 37 -4.121 -9.895 -3.067 1.00 0.00 N ATOM 338 CA LEU A 37 -2.777 -10.398 -3.288 1.00 0.00 C ATOM 339 C LEU A 37 -2.642 -11.781 -2.648 1.00 0.00 C ATOM 340 O LEU A 37 -1.545 -12.189 -2.270 1.00 0.00 O ATOM 341 CB LEU A 37 -1.738 -9.388 -2.797 1.00 0.00 C ATOM 342 CG LEU A 37 -1.249 -8.372 -3.831 1.00 0.00 C ATOM 343 CD1 LEU A 37 -2.424 -7.738 -4.576 1.00 0.00 C ATOM 344 CD2 LEU A 37 -0.348 -7.319 -3.181 1.00 0.00 C ATOM 0 H LEU A 37 -4.251 -9.401 -2.184 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.588 -10.521 -4.354 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.161 -8.843 -1.953 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.875 -9.938 -2.421 1.00 0.00 H new ATOM 0 HG LEU A 37 -0.647 -8.900 -4.570 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.048 -7.020 -5.305 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.990 -8.514 -5.090 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.073 -7.227 -3.865 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.014 -6.609 -3.938 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -0.906 -6.790 -2.408 1.00 0.00 H new ATOM 0 HD23 LEU A 37 0.518 -7.807 -2.734 1.00 0.00 H new ATOM 355 N HIS A 38 -3.773 -12.463 -2.543 1.00 0.00 N ATOM 356 CA HIS A 38 -3.795 -13.791 -1.953 1.00 0.00 C ATOM 357 C HIS A 38 -3.285 -13.721 -0.512 1.00 0.00 C ATOM 358 O HIS A 38 -2.452 -12.877 -0.184 1.00 0.00 O ATOM 359 CB HIS A 38 -3.007 -14.780 -2.813 1.00 0.00 C ATOM 360 CG HIS A 38 -3.859 -15.848 -3.457 1.00 0.00 C ATOM 361 ND1 HIS A 38 -4.281 -15.778 -4.772 1.00 0.00 N ATOM 362 CD2 HIS A 38 -4.360 -17.011 -2.953 1.00 0.00 C ATOM 363 CE1 HIS A 38 -5.006 -16.856 -5.037 1.00 0.00 C ATOM 364 NE2 HIS A 38 -5.053 -17.619 -3.907 1.00 0.00 N ATOM 0 H HIS A 38 -4.681 -12.121 -2.857 1.00 0.00 H new ATOM 0 HA HIS A 38 -4.819 -14.162 -1.921 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.482 -14.229 -3.593 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.248 -15.259 -2.195 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.217 -17.376 -1.947 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -5.476 -17.089 -5.981 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -5.540 -18.510 -3.811 1.00 0.00 H new ATOM 371 N ILE A 39 -3.807 -14.618 0.311 1.00 0.00 N ATOM 372 CA ILE A 39 -3.416 -14.669 1.709 1.00 0.00 C ATOM 373 C ILE A 39 -1.923 -14.352 1.828 1.00 0.00 C ATOM 374 O ILE A 39 -1.080 -15.160 1.444 1.00 0.00 O ATOM 375 CB ILE A 39 -3.809 -16.012 2.327 1.00 0.00 C ATOM 376 CG1 ILE A 39 -3.293 -16.127 3.764 1.00 0.00 C ATOM 377 CG2 ILE A 39 -3.338 -17.177 1.453 1.00 0.00 C ATOM 378 CD1 ILE A 39 -4.365 -15.698 4.767 1.00 0.00 C ATOM 0 H ILE A 39 -4.498 -15.316 0.036 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.951 -13.912 2.282 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.897 -16.062 2.371 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.992 -17.155 3.965 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.406 -15.506 3.886 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.630 -18.120 1.915 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.795 -17.100 0.466 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.253 -17.142 1.354 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.973 -15.789 5.780 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -4.646 -14.662 4.578 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.241 -16.337 4.658 1.00 0.00 H new ATOM 389 N SER A 40 -1.643 -13.171 2.363 1.00 0.00 N ATOM 390 CA SER A 40 -0.267 -12.737 2.538 1.00 0.00 C ATOM 391 C SER A 40 -0.232 -11.402 3.283 1.00 0.00 C ATOM 392 O SER A 40 0.410 -10.453 2.835 1.00 0.00 O ATOM 393 CB SER A 40 0.445 -12.612 1.190 1.00 0.00 C ATOM 394 OG SER A 40 1.745 -13.196 1.218 1.00 0.00 O ATOM 0 H SER A 40 -2.345 -12.503 2.680 1.00 0.00 H new ATOM 0 HA SER A 40 0.258 -13.489 3.127 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.153 -13.095 0.418 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.526 -11.559 0.919 1.00 0.00 H new ATOM 0 HG SER A 40 2.167 -13.098 0.339 1.00 0.00 H new ATOM 399 N ILE A 41 -0.930 -11.370 4.409 1.00 0.00 N ATOM 400 CA ILE A 41 -0.986 -10.166 5.221 1.00 0.00 C ATOM 401 C ILE A 41 0.396 -9.893 5.817 1.00 0.00 C ATOM 402 O ILE A 41 0.762 -8.742 6.046 1.00 0.00 O ATOM 403 CB ILE A 41 -2.097 -10.276 6.267 1.00 0.00 C ATOM 404 CG1 ILE A 41 -3.477 -10.258 5.607 1.00 0.00 C ATOM 405 CG2 ILE A 41 -1.956 -9.187 7.333 1.00 0.00 C ATOM 406 CD1 ILE A 41 -4.573 -9.967 6.633 1.00 0.00 C ATOM 0 H ILE A 41 -1.461 -12.158 4.778 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.244 -9.304 4.606 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.996 -11.236 6.773 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -3.499 -9.502 4.822 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.668 -11.219 5.129 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.758 -9.288 8.064 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -0.993 -9.290 7.834 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -2.016 -8.206 6.861 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -5.543 -9.960 6.137 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.565 -10.738 7.403 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -4.393 -8.995 7.092 1.00 0.00 H new ATOM 417 N LYS A 42 1.127 -10.973 6.054 1.00 0.00 N ATOM 418 CA LYS A 42 2.461 -10.866 6.620 1.00 0.00 C ATOM 419 C LYS A 42 3.401 -10.241 5.585 1.00 0.00 C ATOM 420 O LYS A 42 4.216 -9.384 5.920 1.00 0.00 O ATOM 421 CB LYS A 42 2.935 -12.224 7.138 1.00 0.00 C ATOM 422 CG LYS A 42 3.012 -12.232 8.666 1.00 0.00 C ATOM 423 CD LYS A 42 3.485 -13.590 9.185 1.00 0.00 C ATOM 424 CE LYS A 42 3.576 -13.594 10.713 1.00 0.00 C ATOM 425 NZ LYS A 42 3.426 -14.969 11.238 1.00 0.00 N ATOM 0 H LYS A 42 0.820 -11.927 5.864 1.00 0.00 H new ATOM 0 HA LYS A 42 2.454 -10.205 7.487 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.253 -13.004 6.801 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.915 -12.455 6.720 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.695 -11.452 9.003 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.032 -12.000 9.084 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.796 -14.368 8.856 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.460 -13.826 8.759 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.535 -13.181 11.027 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.800 -12.952 11.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.490 -14.953 12.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.501 -15.350 10.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.181 -15.572 10.854 1.00 0.00 H new ATOM 434 N THR A 43 3.254 -10.696 4.349 1.00 0.00 N ATOM 435 CA THR A 43 4.079 -10.193 3.264 1.00 0.00 C ATOM 436 C THR A 43 3.932 -8.675 3.143 1.00 0.00 C ATOM 437 O THR A 43 4.904 -7.974 2.863 1.00 0.00 O ATOM 438 CB THR A 43 3.693 -10.945 1.989 1.00 0.00 C ATOM 439 OG1 THR A 43 4.926 -11.105 1.293 1.00 0.00 O ATOM 440 CG2 THR A 43 2.839 -10.097 1.045 1.00 0.00 C ATOM 0 H THR A 43 2.576 -11.407 4.075 1.00 0.00 H new ATOM 0 HA THR A 43 5.137 -10.371 3.455 1.00 0.00 H new ATOM 0 HB THR A 43 3.150 -11.852 2.253 1.00 0.00 H new ATOM 0 HG1 THR A 43 4.768 -11.585 0.454 1.00 0.00 H new ATOM 0 HG21 THR A 43 2.593 -10.678 0.156 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.920 -9.802 1.552 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.395 -9.206 0.753 1.00 0.00 H new ATOM 448 N VAL A 44 2.710 -8.212 3.357 1.00 0.00 N ATOM 449 CA VAL A 44 2.423 -6.789 3.276 1.00 0.00 C ATOM 450 C VAL A 44 3.237 -6.047 4.338 1.00 0.00 C ATOM 451 O VAL A 44 3.776 -4.972 4.074 1.00 0.00 O ATOM 452 CB VAL A 44 0.918 -6.551 3.402 1.00 0.00 C ATOM 453 CG1 VAL A 44 0.591 -5.058 3.327 1.00 0.00 C ATOM 454 CG2 VAL A 44 0.147 -7.335 2.338 1.00 0.00 C ATOM 0 H VAL A 44 1.906 -8.797 3.587 1.00 0.00 H new ATOM 0 HA VAL A 44 2.721 -6.394 2.305 1.00 0.00 H new ATOM 0 HB VAL A 44 0.602 -6.915 4.380 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.486 -4.916 3.419 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.097 -4.534 4.138 1.00 0.00 H new ATOM 0 HG13 VAL A 44 0.929 -4.659 2.371 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.921 -7.148 2.451 1.00 0.00 H new ATOM 0 HG22 VAL A 44 0.469 -7.016 1.347 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.343 -8.401 2.458 1.00 0.00 H new ATOM 464 N GLU A 45 3.303 -6.651 5.515 1.00 0.00 N ATOM 465 CA GLU A 45 4.042 -6.060 6.618 1.00 0.00 C ATOM 466 C GLU A 45 5.464 -5.709 6.176 1.00 0.00 C ATOM 467 O GLU A 45 5.945 -4.607 6.440 1.00 0.00 O ATOM 468 CB GLU A 45 4.059 -6.995 7.829 1.00 0.00 C ATOM 469 CG GLU A 45 3.178 -6.450 8.955 1.00 0.00 C ATOM 470 CD GLU A 45 3.766 -6.792 10.325 1.00 0.00 C ATOM 471 OE1 GLU A 45 4.179 -5.885 11.065 1.00 0.00 O ATOM 472 OE2 GLU A 45 3.787 -8.048 10.614 1.00 0.00 O ATOM 0 H GLU A 45 2.857 -7.543 5.729 1.00 0.00 H new ATOM 0 HA GLU A 45 3.538 -5.141 6.917 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.708 -7.984 7.534 1.00 0.00 H new ATOM 0 HB3 GLU A 45 5.082 -7.113 8.187 1.00 0.00 H new ATOM 0 HG2 GLU A 45 3.082 -5.369 8.856 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.175 -6.868 8.871 1.00 0.00 H new ATOM 478 N THR A 46 6.096 -6.665 5.512 1.00 0.00 N ATOM 479 CA THR A 46 7.453 -6.470 5.030 1.00 0.00 C ATOM 480 C THR A 46 7.461 -5.530 3.823 1.00 0.00 C ATOM 481 O THR A 46 8.234 -4.575 3.781 1.00 0.00 O ATOM 482 CB THR A 46 8.052 -7.847 4.733 1.00 0.00 C ATOM 483 OG1 THR A 46 8.157 -8.462 6.015 1.00 0.00 O ATOM 484 CG2 THR A 46 9.497 -7.763 4.239 1.00 0.00 C ATOM 0 H THR A 46 5.694 -7.577 5.296 1.00 0.00 H new ATOM 0 HA THR A 46 8.074 -5.985 5.783 1.00 0.00 H new ATOM 0 HB THR A 46 7.443 -8.355 3.985 1.00 0.00 H new ATOM 0 HG1 THR A 46 8.535 -9.361 5.917 1.00 0.00 H new ATOM 0 HG21 THR A 46 9.874 -8.767 4.043 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.534 -7.176 3.321 1.00 0.00 H new ATOM 0 HG23 THR A 46 10.115 -7.286 5.000 1.00 0.00 H new ATOM 492 N HIS A 47 6.593 -5.836 2.870 1.00 0.00 N ATOM 493 CA HIS A 47 6.490 -5.031 1.666 1.00 0.00 C ATOM 494 C HIS A 47 6.256 -3.568 2.045 1.00 0.00 C ATOM 495 O HIS A 47 6.836 -2.666 1.441 1.00 0.00 O ATOM 496 CB HIS A 47 5.409 -5.583 0.734 1.00 0.00 C ATOM 497 CG HIS A 47 4.375 -4.562 0.321 1.00 0.00 C ATOM 498 ND1 HIS A 47 3.278 -4.089 0.977 1.00 0.00 N flip ATOM 499 CD2 HIS A 47 4.411 -3.911 -0.901 1.00 0.00 C flip ATOM 500 CE1 HIS A 47 2.677 -3.196 0.201 1.00 0.00 C flip ATOM 501 NE2 HIS A 47 3.378 -3.085 -0.964 1.00 0.00 N flip ATOM 0 H HIS A 47 5.955 -6.631 2.908 1.00 0.00 H new ATOM 0 HA HIS A 47 7.426 -5.080 1.110 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.885 -5.985 -0.160 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.907 -6.414 1.229 1.00 0.00 H new ATOM 0 HD2 HIS A 47 5.155 -4.053 -1.671 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.781 -2.648 0.451 1.00 0.00 H new ATOM 0 HE2 HIS A 47 3.147 -2.473 -1.747 1.00 0.00 H new ATOM 508 N ARG A 48 5.405 -3.376 3.042 1.00 0.00 N ATOM 509 CA ARG A 48 5.086 -2.038 3.508 1.00 0.00 C ATOM 510 C ARG A 48 6.365 -1.295 3.900 1.00 0.00 C ATOM 511 O ARG A 48 6.595 -0.171 3.455 1.00 0.00 O ATOM 512 CB ARG A 48 4.141 -2.084 4.711 1.00 0.00 C ATOM 513 CG ARG A 48 3.826 -0.674 5.214 1.00 0.00 C ATOM 514 CD ARG A 48 3.573 -0.674 6.723 1.00 0.00 C ATOM 515 NE ARG A 48 4.861 -0.673 7.452 1.00 0.00 N ATOM 516 CZ ARG A 48 5.021 -1.151 8.705 1.00 0.00 C ATOM 517 NH1 ARG A 48 3.975 -1.673 9.379 1.00 0.00 N ATOM 518 NH2 ARG A 48 6.218 -1.100 9.260 1.00 0.00 N ATOM 0 H ARG A 48 4.926 -4.126 3.540 1.00 0.00 H new ATOM 0 HA ARG A 48 4.591 -1.511 2.692 1.00 0.00 H new ATOM 0 HB2 ARG A 48 3.216 -2.590 4.433 1.00 0.00 H new ATOM 0 HB3 ARG A 48 4.595 -2.667 5.512 1.00 0.00 H new ATOM 0 HG2 ARG A 48 4.656 -0.007 4.981 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.950 -0.286 4.695 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.987 0.202 7.002 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.988 -1.551 7.002 1.00 0.00 H new ATOM 0 HE ARG A 48 5.678 -0.288 6.979 1.00 0.00 H new ATOM 0 HH11 ARG A 48 3.054 -1.709 8.943 1.00 0.00 H new ATOM 0 HH12 ARG A 48 4.106 -2.032 10.325 1.00 0.00 H new ATOM 0 HH21 ARG A 48 7.003 -0.704 8.743 1.00 0.00 H new ATOM 0 HH22 ARG A 48 6.357 -1.456 10.206 1.00 0.00 H new ATOM 528 N MET A 49 7.163 -1.952 4.729 1.00 0.00 N ATOM 529 CA MET A 49 8.412 -1.368 5.185 1.00 0.00 C ATOM 530 C MET A 49 9.191 -0.758 4.018 1.00 0.00 C ATOM 531 O MET A 49 9.816 0.291 4.164 1.00 0.00 O ATOM 532 CB MET A 49 9.264 -2.446 5.861 1.00 0.00 C ATOM 533 CG MET A 49 9.248 -2.283 7.382 1.00 0.00 C ATOM 534 SD MET A 49 10.469 -3.353 8.122 1.00 0.00 S ATOM 535 CE MET A 49 11.954 -2.439 7.743 1.00 0.00 C ATOM 0 H MET A 49 6.968 -2.883 5.097 1.00 0.00 H new ATOM 0 HA MET A 49 8.182 -0.575 5.897 1.00 0.00 H new ATOM 0 HB2 MET A 49 8.887 -3.433 5.593 1.00 0.00 H new ATOM 0 HB3 MET A 49 10.289 -2.386 5.496 1.00 0.00 H new ATOM 0 HG2 MET A 49 9.453 -1.246 7.647 1.00 0.00 H new ATOM 0 HG3 MET A 49 8.258 -2.522 7.771 1.00 0.00 H new ATOM 0 HE1 MET A 49 12.630 -3.068 7.164 1.00 0.00 H new ATOM 0 HE2 MET A 49 11.697 -1.552 7.164 1.00 0.00 H new ATOM 0 HE3 MET A 49 12.443 -2.138 8.670 1.00 0.00 H new ATOM 543 N ASN A 50 9.130 -1.443 2.885 1.00 0.00 N ATOM 544 CA ASN A 50 9.823 -0.981 1.694 1.00 0.00 C ATOM 545 C ASN A 50 9.101 0.246 1.133 1.00 0.00 C ATOM 546 O ASN A 50 9.733 1.136 0.566 1.00 0.00 O ATOM 547 CB ASN A 50 9.831 -2.062 0.610 1.00 0.00 C ATOM 548 CG ASN A 50 10.933 -3.091 0.871 1.00 0.00 C ATOM 549 OD1 ASN A 50 10.787 -4.007 1.662 1.00 0.00 O ATOM 550 ND2 ASN A 50 12.041 -2.889 0.162 1.00 0.00 N ATOM 0 H ASN A 50 8.612 -2.314 2.767 1.00 0.00 H new ATOM 0 HA ASN A 50 10.849 -0.739 1.972 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.862 -2.561 0.581 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.982 -1.602 -0.367 1.00 0.00 H new ATOM 0 HD21 ASN A 50 12.834 -3.522 0.264 1.00 0.00 H new ATOM 0 HD22 ASN A 50 12.097 -2.101 -0.484 1.00 0.00 H new ATOM 556 N MET A 51 7.788 0.252 1.309 1.00 0.00 N ATOM 557 CA MET A 51 6.974 1.356 0.827 1.00 0.00 C ATOM 558 C MET A 51 7.214 2.618 1.658 1.00 0.00 C ATOM 559 O MET A 51 7.324 3.714 1.111 1.00 0.00 O ATOM 560 CB MET A 51 5.495 0.969 0.901 1.00 0.00 C ATOM 561 CG MET A 51 4.822 1.113 -0.465 1.00 0.00 C ATOM 562 SD MET A 51 3.616 -0.183 -0.693 1.00 0.00 S ATOM 563 CE MET A 51 2.641 0.038 0.785 1.00 0.00 C ATOM 0 H MET A 51 7.267 -0.489 1.778 1.00 0.00 H new ATOM 0 HA MET A 51 7.253 1.566 -0.206 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.401 -0.059 1.250 1.00 0.00 H new ATOM 0 HB3 MET A 51 4.986 1.600 1.629 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.339 2.087 -0.540 1.00 0.00 H new ATOM 0 HG3 MET A 51 5.571 1.066 -1.255 1.00 0.00 H new ATOM 0 HE1 MET A 51 1.731 -0.557 0.713 1.00 0.00 H new ATOM 0 HE2 MET A 51 3.217 -0.284 1.652 1.00 0.00 H new ATOM 0 HE3 MET A 51 2.379 1.090 0.894 1.00 0.00 H new ATOM 571 N MET A 52 7.287 2.421 2.967 1.00 0.00 N ATOM 572 CA MET A 52 7.512 3.529 3.879 1.00 0.00 C ATOM 573 C MET A 52 8.792 4.286 3.518 1.00 0.00 C ATOM 574 O MET A 52 8.815 5.516 3.530 1.00 0.00 O ATOM 575 CB MET A 52 7.618 2.999 5.310 1.00 0.00 C ATOM 576 CG MET A 52 6.395 2.156 5.675 1.00 0.00 C ATOM 577 SD MET A 52 4.901 3.053 5.295 1.00 0.00 S ATOM 578 CE MET A 52 4.318 2.109 3.896 1.00 0.00 C ATOM 0 H MET A 52 7.194 1.510 3.417 1.00 0.00 H new ATOM 0 HA MET A 52 6.671 4.218 3.799 1.00 0.00 H new ATOM 0 HB2 MET A 52 8.522 2.398 5.413 1.00 0.00 H new ATOM 0 HB3 MET A 52 7.709 3.834 6.005 1.00 0.00 H new ATOM 0 HG2 MET A 52 6.414 1.215 5.125 1.00 0.00 H new ATOM 0 HG3 MET A 52 6.419 1.906 6.736 1.00 0.00 H new ATOM 0 HE1 MET A 52 4.301 2.744 3.010 1.00 0.00 H new ATOM 0 HE2 MET A 52 4.985 1.264 3.724 1.00 0.00 H new ATOM 0 HE3 MET A 52 3.312 1.742 4.099 1.00 0.00 H new ATOM 586 N ARG A 53 9.827 3.518 3.204 1.00 0.00 N ATOM 587 CA ARG A 53 11.108 4.100 2.840 1.00 0.00 C ATOM 588 C ARG A 53 11.051 4.658 1.417 1.00 0.00 C ATOM 589 O ARG A 53 11.873 5.494 1.041 1.00 0.00 O ATOM 590 CB ARG A 53 12.229 3.063 2.931 1.00 0.00 C ATOM 591 CG ARG A 53 12.975 3.177 4.263 1.00 0.00 C ATOM 592 CD ARG A 53 14.159 4.138 4.148 1.00 0.00 C ATOM 593 NE ARG A 53 14.743 4.383 5.485 1.00 0.00 N ATOM 594 CZ ARG A 53 15.688 5.313 5.739 1.00 0.00 C ATOM 595 NH1 ARG A 53 16.164 6.095 4.747 1.00 0.00 N ATOM 596 NH2 ARG A 53 16.139 5.447 6.973 1.00 0.00 N ATOM 0 H ARG A 53 9.804 2.498 3.194 1.00 0.00 H new ATOM 0 HA ARG A 53 11.318 4.907 3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 53 11.812 2.061 2.828 1.00 0.00 H new ATOM 0 HB3 ARG A 53 12.927 3.204 2.106 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.292 3.527 5.037 1.00 0.00 H new ATOM 0 HG3 ARG A 53 13.329 2.193 4.571 1.00 0.00 H new ATOM 0 HD2 ARG A 53 14.915 3.719 3.483 1.00 0.00 H new ATOM 0 HD3 ARG A 53 13.832 5.080 3.707 1.00 0.00 H new ATOM 0 HE ARG A 53 14.411 3.814 6.263 1.00 0.00 H new ATOM 0 HH11 ARG A 53 15.810 5.986 3.797 1.00 0.00 H new ATOM 0 HH12 ARG A 53 16.878 6.795 4.948 1.00 0.00 H new ATOM 0 HH21 ARG A 53 15.773 4.853 7.717 1.00 0.00 H new ATOM 0 HH22 ARG A 53 16.853 6.145 7.182 1.00 0.00 H new ATOM 606 N LYS A 54 10.075 4.174 0.663 1.00 0.00 N ATOM 607 CA LYS A 54 9.902 4.614 -0.710 1.00 0.00 C ATOM 608 C LYS A 54 9.452 6.077 -0.720 1.00 0.00 C ATOM 609 O LYS A 54 10.109 6.927 -1.320 1.00 0.00 O ATOM 610 CB LYS A 54 8.952 3.675 -1.458 1.00 0.00 C ATOM 611 CG LYS A 54 9.732 2.682 -2.323 1.00 0.00 C ATOM 612 CD LYS A 54 9.479 2.934 -3.810 1.00 0.00 C ATOM 613 CE LYS A 54 8.333 2.064 -4.328 1.00 0.00 C ATOM 614 NZ LYS A 54 7.771 2.632 -5.573 1.00 0.00 N ATOM 0 H LYS A 54 9.396 3.481 0.978 1.00 0.00 H new ATOM 0 HA LYS A 54 10.850 4.567 -1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 54 8.333 3.133 -0.743 1.00 0.00 H new ATOM 0 HB3 LYS A 54 8.278 4.258 -2.085 1.00 0.00 H new ATOM 0 HG2 LYS A 54 10.798 2.769 -2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 54 9.439 1.664 -2.068 1.00 0.00 H new ATOM 0 HD2 LYS A 54 9.242 3.986 -3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 54 10.385 2.723 -4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 54 8.693 1.052 -4.513 1.00 0.00 H new ATOM 0 HE3 LYS A 54 7.553 1.991 -3.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.994 2.028 -5.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 7.410 3.589 -5.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 8.514 2.679 -6.300 1.00 0.00 H new ATOM 623 N LEU A 55 8.338 6.325 -0.049 1.00 0.00 N ATOM 624 CA LEU A 55 7.794 7.671 0.028 1.00 0.00 C ATOM 625 C LEU A 55 8.365 8.378 1.259 1.00 0.00 C ATOM 626 O LEU A 55 8.271 9.598 1.377 1.00 0.00 O ATOM 627 CB LEU A 55 6.265 7.633 -0.005 1.00 0.00 C ATOM 628 CG LEU A 55 5.626 6.246 0.088 1.00 0.00 C ATOM 629 CD1 LEU A 55 4.107 6.352 0.237 1.00 0.00 C ATOM 630 CD2 LEU A 55 6.025 5.376 -1.106 1.00 0.00 C ATOM 0 H LEU A 55 7.796 5.617 0.447 1.00 0.00 H new ATOM 0 HA LEU A 55 8.095 8.254 -0.843 1.00 0.00 H new ATOM 0 HB2 LEU A 55 5.888 8.241 0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.930 8.105 -0.929 1.00 0.00 H new ATOM 0 HG LEU A 55 6.005 5.755 0.984 1.00 0.00 H new ATOM 0 HD11 LEU A 55 3.677 5.352 0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 55 3.868 6.908 1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.692 6.871 -0.627 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.557 4.396 -1.015 1.00 0.00 H new ATOM 0 HD22 LEU A 55 5.694 5.851 -2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 55 7.109 5.260 -1.126 1.00 0.00 H new ATOM 641 N GLN A 56 8.945 7.580 2.144 1.00 0.00 N ATOM 642 CA GLN A 56 9.531 8.114 3.362 1.00 0.00 C ATOM 643 C GLN A 56 8.431 8.506 4.352 1.00 0.00 C ATOM 644 O GLN A 56 8.559 9.501 5.065 1.00 0.00 O ATOM 645 CB GLN A 56 10.441 9.304 3.056 1.00 0.00 C ATOM 646 CG GLN A 56 11.410 8.974 1.918 1.00 0.00 C ATOM 647 CD GLN A 56 12.737 9.715 2.095 1.00 0.00 C ATOM 648 OE1 GLN A 56 13.183 9.990 3.197 1.00 0.00 O ATOM 649 NE2 GLN A 56 13.341 10.024 0.951 1.00 0.00 N ATOM 0 H GLN A 56 9.022 6.568 2.042 1.00 0.00 H new ATOM 0 HA GLN A 56 10.144 7.337 3.818 1.00 0.00 H new ATOM 0 HB2 GLN A 56 9.836 10.169 2.784 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.003 9.576 3.950 1.00 0.00 H new ATOM 0 HG2 GLN A 56 11.591 7.899 1.890 1.00 0.00 H new ATOM 0 HG3 GLN A 56 10.961 9.247 0.963 1.00 0.00 H new ATOM 0 HE21 GLN A 56 12.913 9.764 0.062 1.00 0.00 H new ATOM 0 HE22 GLN A 56 14.232 10.521 0.963 1.00 0.00 H new ATOM 656 N VAL A 57 7.377 7.705 4.364 1.00 0.00 N ATOM 657 CA VAL A 57 6.256 7.957 5.255 1.00 0.00 C ATOM 658 C VAL A 57 6.556 7.349 6.627 1.00 0.00 C ATOM 659 O VAL A 57 7.660 7.498 7.148 1.00 0.00 O ATOM 660 CB VAL A 57 4.964 7.422 4.634 1.00 0.00 C ATOM 661 CG1 VAL A 57 4.711 8.056 3.265 1.00 0.00 C ATOM 662 CG2 VAL A 57 4.994 5.896 4.534 1.00 0.00 C ATOM 0 H VAL A 57 7.274 6.881 3.772 1.00 0.00 H new ATOM 0 HA VAL A 57 6.113 9.028 5.397 1.00 0.00 H new ATOM 0 HB VAL A 57 4.138 7.698 5.289 1.00 0.00 H new ATOM 0 HG11 VAL A 57 3.787 7.659 2.845 1.00 0.00 H new ATOM 0 HG12 VAL A 57 4.624 9.137 3.375 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.541 7.825 2.598 1.00 0.00 H new ATOM 0 HG21 VAL A 57 4.064 5.542 4.089 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.834 5.589 3.911 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.106 5.468 5.530 1.00 0.00 H new ATOM 672 N HIS A 58 5.552 6.679 7.173 1.00 0.00 N ATOM 673 CA HIS A 58 5.694 6.050 8.476 1.00 0.00 C ATOM 674 C HIS A 58 5.104 4.639 8.430 1.00 0.00 C ATOM 675 O HIS A 58 5.760 3.674 8.821 1.00 0.00 O ATOM 676 CB HIS A 58 5.070 6.918 9.570 1.00 0.00 C ATOM 677 CG HIS A 58 5.695 6.731 10.932 1.00 0.00 C ATOM 678 ND1 HIS A 58 6.005 5.486 11.450 1.00 0.00 N ATOM 679 CD2 HIS A 58 6.062 7.643 11.877 1.00 0.00 C ATOM 680 CE1 HIS A 58 6.535 5.653 12.653 1.00 0.00 C ATOM 681 NE2 HIS A 58 6.568 6.992 12.916 1.00 0.00 N ATOM 0 H HIS A 58 4.638 6.558 6.738 1.00 0.00 H new ATOM 0 HA HIS A 58 6.751 5.958 8.726 1.00 0.00 H new ATOM 0 HB2 HIS A 58 5.157 7.966 9.282 1.00 0.00 H new ATOM 0 HB3 HIS A 58 4.006 6.693 9.636 1.00 0.00 H new ATOM 0 HD2 HIS A 58 5.958 8.715 11.794 1.00 0.00 H new ATOM 0 HE1 HIS A 58 6.880 4.868 13.310 1.00 0.00 H new ATOM 0 HE2 HIS A 58 6.923 7.421 13.770 1.00 0.00 H new ATOM 688 N LYS A 59 3.872 4.562 7.950 1.00 0.00 N ATOM 689 CA LYS A 59 3.185 3.286 7.849 1.00 0.00 C ATOM 690 C LYS A 59 2.199 3.333 6.680 1.00 0.00 C ATOM 691 O LYS A 59 2.344 4.152 5.774 1.00 0.00 O ATOM 692 CB LYS A 59 2.539 2.917 9.186 1.00 0.00 C ATOM 693 CG LYS A 59 2.733 1.432 9.498 1.00 0.00 C ATOM 694 CD LYS A 59 2.481 1.146 10.979 1.00 0.00 C ATOM 695 CE LYS A 59 2.188 -0.338 11.210 1.00 0.00 C ATOM 696 NZ LYS A 59 3.356 -1.010 11.819 1.00 0.00 N ATOM 0 H LYS A 59 3.331 5.364 7.626 1.00 0.00 H new ATOM 0 HA LYS A 59 3.895 2.487 7.635 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.975 3.520 9.983 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.475 3.150 9.156 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.053 0.837 8.888 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.746 1.130 9.233 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.352 1.444 11.564 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.641 1.745 11.331 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.320 -0.446 11.860 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.939 -0.817 10.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.331 -2.024 11.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.231 -0.592 11.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.328 -0.887 12.851 1.00 0.00 H new ATOM 705 N VAL A 60 1.218 2.444 6.739 1.00 0.00 N ATOM 706 CA VAL A 60 0.208 2.374 5.696 1.00 0.00 C ATOM 707 C VAL A 60 -0.688 3.610 5.778 1.00 0.00 C ATOM 708 O VAL A 60 -1.145 4.119 4.755 1.00 0.00 O ATOM 709 CB VAL A 60 -0.570 1.062 5.810 1.00 0.00 C ATOM 710 CG1 VAL A 60 -1.789 1.066 4.885 1.00 0.00 C ATOM 711 CG2 VAL A 60 0.332 -0.139 5.521 1.00 0.00 C ATOM 0 H VAL A 60 1.101 1.766 7.492 1.00 0.00 H new ATOM 0 HA VAL A 60 0.674 2.375 4.711 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.927 0.973 6.836 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.325 0.122 4.985 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -2.450 1.889 5.157 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.462 1.190 3.853 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.247 -1.058 5.609 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.733 -0.058 4.511 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.154 -0.158 6.237 1.00 0.00 H new ATOM 721 N THR A 61 -0.914 4.059 7.003 1.00 0.00 N ATOM 722 CA THR A 61 -1.749 5.227 7.232 1.00 0.00 C ATOM 723 C THR A 61 -1.128 6.462 6.576 1.00 0.00 C ATOM 724 O THR A 61 -1.758 7.107 5.738 1.00 0.00 O ATOM 725 CB THR A 61 -1.949 5.377 8.741 1.00 0.00 C ATOM 726 OG1 THR A 61 -2.636 4.188 9.120 1.00 0.00 O ATOM 727 CG2 THR A 61 -2.928 6.500 9.093 1.00 0.00 C ATOM 0 H THR A 61 -0.533 3.635 7.849 1.00 0.00 H new ATOM 0 HA THR A 61 -2.729 5.109 6.770 1.00 0.00 H new ATOM 0 HB THR A 61 -0.988 5.570 9.217 1.00 0.00 H new ATOM 0 HG1 THR A 61 -2.805 4.201 10.085 1.00 0.00 H new ATOM 0 HG21 THR A 61 -3.034 6.564 10.176 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.549 7.447 8.709 1.00 0.00 H new ATOM 0 HG23 THR A 61 -3.899 6.290 8.645 1.00 0.00 H new ATOM 735 N GLU A 62 0.099 6.754 6.979 1.00 0.00 N ATOM 736 CA GLU A 62 0.811 7.900 6.442 1.00 0.00 C ATOM 737 C GLU A 62 0.934 7.782 4.921 1.00 0.00 C ATOM 738 O GLU A 62 0.593 8.713 4.192 1.00 0.00 O ATOM 739 CB GLU A 62 2.187 8.047 7.093 1.00 0.00 C ATOM 740 CG GLU A 62 2.822 9.392 6.738 1.00 0.00 C ATOM 741 CD GLU A 62 2.368 10.486 7.711 1.00 0.00 C ATOM 742 OE1 GLU A 62 1.199 10.896 7.678 1.00 0.00 O ATOM 743 OE2 GLU A 62 3.279 10.907 8.520 1.00 0.00 O ATOM 0 H GLU A 62 0.619 6.216 7.672 1.00 0.00 H new ATOM 0 HA GLU A 62 0.239 8.799 6.673 1.00 0.00 H new ATOM 0 HB2 GLU A 62 2.092 7.960 8.175 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.837 7.236 6.764 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.908 9.304 6.765 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.550 9.670 5.720 1.00 0.00 H new ATOM 749 N LEU A 63 1.425 6.629 4.487 1.00 0.00 N ATOM 750 CA LEU A 63 1.596 6.378 3.066 1.00 0.00 C ATOM 751 C LEU A 63 0.244 6.502 2.363 1.00 0.00 C ATOM 752 O LEU A 63 0.159 7.056 1.267 1.00 0.00 O ATOM 753 CB LEU A 63 2.286 5.030 2.841 1.00 0.00 C ATOM 754 CG LEU A 63 2.039 4.370 1.484 1.00 0.00 C ATOM 755 CD1 LEU A 63 3.285 3.624 1.000 1.00 0.00 C ATOM 756 CD2 LEU A 63 0.811 3.457 1.534 1.00 0.00 C ATOM 0 H LEU A 63 1.709 5.860 5.094 1.00 0.00 H new ATOM 0 HA LEU A 63 2.254 7.126 2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.360 5.169 2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.961 4.343 3.622 1.00 0.00 H new ATOM 0 HG LEU A 63 1.830 5.155 0.757 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.081 3.164 0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.113 4.325 0.901 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.549 2.850 1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 63 0.657 3.000 0.556 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.968 2.677 2.279 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.068 4.043 1.802 1.00 0.00 H new ATOM 767 N LEU A 64 -0.779 5.976 3.019 1.00 0.00 N ATOM 768 CA LEU A 64 -2.124 6.020 2.470 1.00 0.00 C ATOM 769 C LEU A 64 -2.439 7.449 2.024 1.00 0.00 C ATOM 770 O LEU A 64 -3.099 7.653 1.005 1.00 0.00 O ATOM 771 CB LEU A 64 -3.131 5.454 3.472 1.00 0.00 C ATOM 772 CG LEU A 64 -3.483 3.974 3.306 1.00 0.00 C ATOM 773 CD1 LEU A 64 -3.931 3.363 4.634 1.00 0.00 C ATOM 774 CD2 LEU A 64 -4.527 3.780 2.205 1.00 0.00 C ATOM 0 H LEU A 64 -0.704 5.517 3.927 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.197 5.385 1.587 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -2.736 5.603 4.477 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -4.050 6.036 3.401 1.00 0.00 H new ATOM 0 HG LEU A 64 -2.584 3.442 2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.175 2.311 4.487 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.127 3.450 5.364 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -4.811 3.892 4.999 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -4.760 2.720 2.107 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -5.433 4.328 2.462 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -4.133 4.154 1.260 1.00 0.00 H new ATOM 785 N ASN A 65 -1.954 8.402 2.805 1.00 0.00 N ATOM 786 CA ASN A 65 -2.177 9.806 2.503 1.00 0.00 C ATOM 787 C ASN A 65 -1.314 10.207 1.304 1.00 0.00 C ATOM 788 O ASN A 65 -1.681 11.103 0.546 1.00 0.00 O ATOM 789 CB ASN A 65 -1.786 10.693 3.686 1.00 0.00 C ATOM 790 CG ASN A 65 -2.981 11.515 4.174 1.00 0.00 C ATOM 791 OD1 ASN A 65 -4.027 11.568 3.549 1.00 0.00 O ATOM 792 ND2 ASN A 65 -2.767 12.152 5.322 1.00 0.00 N ATOM 0 H ASN A 65 -1.406 8.230 3.648 1.00 0.00 H new ATOM 0 HA ASN A 65 -3.237 9.941 2.287 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -1.409 10.074 4.500 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -0.976 11.361 3.392 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -3.503 12.728 5.731 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -1.867 12.064 5.794 1.00 0.00 H new ATOM 798 N CYS A 66 -0.186 9.525 1.174 1.00 0.00 N ATOM 799 CA CYS A 66 0.731 9.800 0.082 1.00 0.00 C ATOM 800 C CYS A 66 -0.007 9.565 -1.237 1.00 0.00 C ATOM 801 O CYS A 66 -0.103 10.467 -2.069 1.00 0.00 O ATOM 802 CB CYS A 66 2.003 8.953 0.182 1.00 0.00 C ATOM 803 SG CYS A 66 3.469 10.039 0.317 1.00 0.00 S ATOM 0 H CYS A 66 0.113 8.783 1.807 1.00 0.00 H new ATOM 0 HA CYS A 66 1.059 10.838 0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.945 8.297 1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 66 2.094 8.313 -0.696 1.00 0.00 H new ATOM 0 HG CYS A 66 4.364 9.670 -0.551 1.00 0.00 H new ATOM 808 N ALA A 67 -0.512 8.348 -1.388 1.00 0.00 N ATOM 809 CA ALA A 67 -1.239 7.983 -2.592 1.00 0.00 C ATOM 810 C ALA A 67 -2.571 8.736 -2.625 1.00 0.00 C ATOM 811 O ALA A 67 -3.120 8.985 -3.698 1.00 0.00 O ATOM 812 CB ALA A 67 -1.426 6.464 -2.635 1.00 0.00 C ATOM 0 H ALA A 67 -0.432 7.603 -0.696 1.00 0.00 H new ATOM 0 HA ALA A 67 -0.677 8.267 -3.482 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -1.971 6.190 -3.538 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -0.451 5.977 -2.638 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -1.989 6.142 -1.759 1.00 0.00 H new ATOM 818 N ARG A 68 -3.052 9.075 -1.439 1.00 0.00 N ATOM 819 CA ARG A 68 -4.309 9.794 -1.318 1.00 0.00 C ATOM 820 C ARG A 68 -4.247 11.106 -2.102 1.00 0.00 C ATOM 821 O ARG A 68 -5.278 11.710 -2.391 1.00 0.00 O ATOM 822 CB ARG A 68 -4.634 10.096 0.146 1.00 0.00 C ATOM 823 CG ARG A 68 -5.975 10.819 0.272 1.00 0.00 C ATOM 824 CD ARG A 68 -5.775 12.280 0.680 1.00 0.00 C ATOM 825 NE ARG A 68 -6.292 12.499 2.049 1.00 0.00 N ATOM 826 CZ ARG A 68 -5.999 13.579 2.805 1.00 0.00 C ATOM 827 NH1 ARG A 68 -5.189 14.549 2.331 1.00 0.00 N ATOM 828 NH2 ARG A 68 -6.518 13.672 4.015 1.00 0.00 N ATOM 0 H ARG A 68 -2.594 8.865 -0.552 1.00 0.00 H new ATOM 0 HA ARG A 68 -5.095 9.159 -1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -4.663 9.167 0.715 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -3.844 10.710 0.578 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -6.508 10.773 -0.678 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -6.597 10.313 1.011 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -4.716 12.536 0.637 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -6.291 12.936 -0.021 1.00 0.00 H new ATOM 0 HE ARG A 68 -6.908 11.790 2.447 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -4.793 14.470 1.395 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -4.973 15.361 2.909 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -7.130 12.935 4.366 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -6.307 14.481 4.600 1.00 0.00 H new