USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 22 THR OG1 : rot 180:sc= 0.00691 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.01 K(o=1,f=-0.86) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.688 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl -174:sc= 0 (180deg=-0.0506) USER MOD Single : A 1 MET N :NH3+ 144:sc= 1.29 (180deg=1.1) USER MOD Single : A 2 GLN :FLIP amide:sc=-0.00443 F(o=-2!,f=-0.0044) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc= 1.25 (180deg=1.12) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.169 USER MOD Single : A 27 LYS NZ :NH3+ -124:sc= 1.12 (180deg=-0.519) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.718 K(o=-0.72,f=-3.6!) USER MOD Single : A 33 LYS NZ :NH3+ -145:sc= 1.07 (180deg=0.561) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 41 GLN : amide:sc= 0.0163 K(o=0.016,f=-2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0628 K(o=-0.063,f=-1.8!) USER MOD Single : A 55 THR OG1 : rot -57:sc= 1.22 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 0.168 USER MOD Single : A 60 ASN : amide:sc= -0.0658 X(o=-0.066,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 125:sc= 0.979 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.062 X(o=-0.062,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.052 -4.752 -3.634 1.00 0.78 N ATOM 2 CA MET A 1 12.733 -5.345 -2.316 1.00 0.70 C ATOM 3 C MET A 1 11.278 -5.632 -2.173 1.00 0.62 C ATOM 4 O MET A 1 10.449 -4.999 -2.826 1.00 0.68 O ATOM 5 CB MET A 1 13.227 -4.411 -1.199 1.00 0.75 C ATOM 6 CG MET A 1 12.457 -3.095 -1.070 1.00 0.79 C ATOM 7 SD MET A 1 12.943 -2.150 0.405 1.00 1.10 S ATOM 8 CE MET A 1 11.420 -1.169 0.284 1.00 0.84 C ATOM 0 H1 MET A 1 13.810 -4.049 -3.524 1.00 0.78 H new ATOM 0 H2 MET A 1 13.366 -5.500 -4.285 1.00 0.78 H new ATOM 0 H3 MET A 1 12.205 -4.290 -4.021 1.00 0.78 H new ATOM 0 HA MET A 1 13.249 -6.302 -2.236 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.170 -4.943 -0.249 1.00 0.75 H new ATOM 0 HB3 MET A 1 14.279 -4.184 -1.374 1.00 0.75 H new ATOM 0 HG2 MET A 1 12.628 -2.488 -1.959 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.388 -3.305 -1.028 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.441 -0.371 1.027 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.345 -0.735 -0.713 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.558 -1.811 0.466 1.00 0.84 H new ATOM 20 N GLN A 2 10.860 -6.619 -1.361 1.00 0.59 N ATOM 21 CA GLN A 2 9.481 -6.963 -1.205 1.00 0.56 C ATOM 22 C GLN A 2 9.026 -6.293 0.044 1.00 0.50 C ATOM 23 O GLN A 2 9.689 -6.119 1.066 1.00 0.60 O ATOM 24 CB GLN A 2 9.343 -8.485 -1.029 1.00 0.71 C ATOM 25 CG GLN A 2 9.712 -9.209 -2.325 1.00 1.15 C ATOM 26 CD GLN A 2 9.979 -10.705 -2.255 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.819 -11.187 -0.993 1.00 1.87 O flip ATOM 28 NE2 GLN A 2 10.153 -11.489 -3.185 1.00 1.72 N flip ATOM 0 H GLN A 2 11.493 -7.190 -0.801 1.00 0.59 H new ATOM 0 HA GLN A 2 8.896 -6.656 -2.072 1.00 0.56 H new ATOM 0 HB2 GLN A 2 9.990 -8.824 -0.219 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.320 -8.733 -0.745 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.905 -9.047 -3.040 1.00 1.15 H new ATOM 0 HG3 GLN A 2 10.601 -8.730 -2.734 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.274 -11.136 -4.134 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.177 -12.493 -3.008 1.00 1.72 H new ATOM 37 N ILE A 3 7.754 -5.881 -0.100 1.00 0.44 N ATOM 38 CA ILE A 3 6.970 -5.231 0.904 1.00 0.42 C ATOM 39 C ILE A 3 5.738 -6.067 0.823 1.00 0.40 C ATOM 40 O ILE A 3 5.429 -6.685 -0.194 1.00 0.50 O ATOM 41 CB ILE A 3 6.592 -3.788 0.760 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.927 -3.599 -0.613 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.940 -3.065 0.932 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.404 -2.169 -0.749 1.00 0.72 C ATOM 0 H ILE A 3 7.242 -6.010 -0.972 1.00 0.44 H new ATOM 0 HA ILE A 3 7.545 -5.174 1.828 1.00 0.42 H new ATOM 0 HB ILE A 3 5.866 -3.402 1.475 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.645 -3.809 -1.406 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.107 -4.307 -0.730 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.789 -1.989 0.845 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.354 -3.296 1.914 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.633 -3.398 0.159 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.935 -2.045 -1.725 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.671 -1.974 0.034 1.00 0.72 H new ATOM 0 HD13 ILE A 3 6.233 -1.468 -0.653 1.00 0.72 H new ATOM 56 N PHE A 4 4.956 -6.188 1.911 1.00 0.37 N ATOM 57 CA PHE A 4 3.741 -6.932 2.032 1.00 0.38 C ATOM 58 C PHE A 4 2.576 -6.012 2.153 1.00 0.39 C ATOM 59 O PHE A 4 2.515 -5.176 3.054 1.00 0.60 O ATOM 60 CB PHE A 4 3.814 -7.969 3.165 1.00 0.45 C ATOM 61 CG PHE A 4 4.982 -8.889 3.065 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.146 -9.613 1.907 1.00 1.30 C ATOM 63 CD2 PHE A 4 5.917 -8.921 4.072 1.00 1.16 C ATOM 64 CE1 PHE A 4 6.269 -10.396 1.789 1.00 1.40 C ATOM 65 CE2 PHE A 4 7.047 -9.697 3.967 1.00 1.23 C ATOM 66 CZ PHE A 4 7.164 -10.464 2.832 1.00 0.85 C ATOM 0 H PHE A 4 5.199 -5.721 2.785 1.00 0.37 H new ATOM 0 HA PHE A 4 3.598 -7.509 1.119 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.856 -7.447 4.121 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.898 -8.559 3.164 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.414 -9.567 1.114 1.00 1.30 H new ATOM 0 HD2 PHE A 4 5.761 -8.327 4.960 1.00 1.16 H new ATOM 0 HE1 PHE A 4 6.448 -10.955 0.883 1.00 1.40 H new ATOM 0 HE2 PHE A 4 7.804 -9.704 4.737 1.00 1.23 H new ATOM 0 HZ PHE A 4 7.995 -11.150 2.756 1.00 0.85 H new ATOM 76 N VAL A 5 1.552 -6.170 1.295 1.00 0.35 N ATOM 77 CA VAL A 5 0.321 -5.477 1.517 1.00 0.35 C ATOM 78 C VAL A 5 -0.610 -6.400 2.225 1.00 0.35 C ATOM 79 O VAL A 5 -1.115 -7.358 1.640 1.00 0.46 O ATOM 80 CB VAL A 5 -0.169 -5.017 0.176 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.569 -4.393 0.299 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.857 -4.017 -0.383 1.00 0.56 C ATOM 0 H VAL A 5 1.573 -6.763 0.466 1.00 0.35 H new ATOM 0 HA VAL A 5 0.421 -4.596 2.151 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.263 -5.859 -0.510 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.909 -4.065 -0.683 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.264 -5.134 0.695 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.528 -3.537 0.973 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.526 -3.664 -1.360 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.947 -3.170 0.297 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.826 -4.507 -0.483 1.00 0.56 H new ATOM 92 N LYS A 6 -0.996 -6.070 3.470 1.00 0.36 N ATOM 93 CA LYS A 6 -1.937 -6.903 4.154 1.00 0.39 C ATOM 94 C LYS A 6 -3.283 -6.342 3.847 1.00 0.46 C ATOM 95 O LYS A 6 -3.436 -5.126 3.753 1.00 0.53 O ATOM 96 CB LYS A 6 -1.624 -7.087 5.649 1.00 0.54 C ATOM 97 CG LYS A 6 -2.766 -7.862 6.309 1.00 1.22 C ATOM 98 CD LYS A 6 -2.551 -8.286 7.764 1.00 1.37 C ATOM 99 CE LYS A 6 -2.222 -7.272 8.861 1.00 1.93 C ATOM 100 NZ LYS A 6 -2.321 -7.848 10.220 1.00 2.09 N ATOM 0 H LYS A 6 -0.670 -5.255 3.990 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.885 -7.933 3.801 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.684 -7.625 5.773 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.502 -6.116 6.130 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.666 -7.250 6.261 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.958 -8.757 5.717 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -3.456 -8.806 8.077 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.746 -9.020 7.762 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -1.213 -6.890 8.706 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.901 -6.423 8.780 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -2.088 -7.119 10.924 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -3.290 -8.189 10.383 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -1.655 -8.641 10.310 1.00 2.09 H new ATOM 114 N THR A 7 -4.292 -7.184 3.565 1.00 0.58 N ATOM 115 CA THR A 7 -5.612 -6.707 3.291 1.00 0.78 C ATOM 116 C THR A 7 -6.446 -6.541 4.515 1.00 0.94 C ATOM 117 O THR A 7 -5.863 -6.497 5.598 1.00 0.99 O ATOM 118 CB THR A 7 -6.352 -7.436 2.209 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.751 -8.717 2.674 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.481 -7.694 0.968 1.00 0.92 C ATOM 0 H THR A 7 -4.194 -8.199 3.527 1.00 0.58 H new ATOM 0 HA THR A 7 -5.430 -5.713 2.882 1.00 0.78 H new ATOM 0 HB THR A 7 -7.198 -6.801 1.946 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.235 -9.187 1.963 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.066 -8.224 0.217 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.141 -6.743 0.558 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.618 -8.298 1.248 1.00 0.92 H new ATOM 128 N LEU A 8 -7.776 -6.407 4.363 1.00 1.17 N ATOM 129 CA LEU A 8 -8.648 -6.324 5.493 1.00 1.39 C ATOM 130 C LEU A 8 -8.951 -7.686 6.015 1.00 1.44 C ATOM 131 O LEU A 8 -9.075 -7.894 7.221 1.00 1.60 O ATOM 132 CB LEU A 8 -9.928 -5.637 4.990 1.00 1.66 C ATOM 133 CG LEU A 8 -9.759 -4.135 4.710 1.00 2.11 C ATOM 134 CD1 LEU A 8 -11.005 -3.469 4.102 1.00 2.53 C ATOM 135 CD2 LEU A 8 -9.367 -3.407 6.008 1.00 2.43 C ATOM 0 H LEU A 8 -8.247 -6.356 3.459 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.194 -5.764 6.311 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.260 -6.132 4.077 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.716 -5.772 5.730 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.970 -4.051 3.963 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.806 -2.411 3.934 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.247 -3.948 3.153 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.846 -3.576 4.787 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -9.248 -2.342 5.806 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -10.148 -3.550 6.755 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -8.427 -3.813 6.383 1.00 2.43 H new ATOM 147 N THR A 9 -9.139 -8.665 5.112 1.00 1.41 N ATOM 148 CA THR A 9 -9.490 -10.029 5.361 1.00 1.51 C ATOM 149 C THR A 9 -8.292 -10.751 5.872 1.00 1.37 C ATOM 150 O THR A 9 -8.327 -11.855 6.415 1.00 1.62 O ATOM 151 CB THR A 9 -10.260 -10.673 4.246 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.609 -10.599 2.986 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.664 -10.082 4.033 1.00 2.08 C ATOM 0 H THR A 9 -9.035 -8.482 4.114 1.00 1.41 H new ATOM 0 HA THR A 9 -10.233 -10.084 6.156 1.00 1.51 H new ATOM 0 HB THR A 9 -10.330 -11.707 4.583 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.162 -11.038 2.306 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.156 -10.601 3.210 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.252 -10.204 4.943 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.580 -9.022 3.795 1.00 2.08 H new ATOM 161 N GLY A 10 -7.143 -10.062 5.764 1.00 1.18 N ATOM 162 CA GLY A 10 -5.799 -10.255 6.216 1.00 1.22 C ATOM 163 C GLY A 10 -4.929 -10.976 5.246 1.00 0.99 C ATOM 164 O GLY A 10 -4.194 -11.855 5.696 1.00 1.31 O ATOM 0 H GLY A 10 -7.178 -9.184 5.247 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.356 -9.283 6.432 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -5.819 -10.811 7.153 1.00 1.22 H new ATOM 168 N LYS A 11 -5.030 -10.720 3.930 1.00 0.73 N ATOM 169 CA LYS A 11 -4.365 -11.491 2.926 1.00 0.60 C ATOM 170 C LYS A 11 -3.036 -10.855 2.705 1.00 0.51 C ATOM 171 O LYS A 11 -2.888 -9.640 2.579 1.00 0.63 O ATOM 172 CB LYS A 11 -5.097 -11.340 1.583 1.00 0.75 C ATOM 173 CG LYS A 11 -4.464 -12.070 0.396 1.00 0.87 C ATOM 174 CD LYS A 11 -5.207 -11.777 -0.908 1.00 1.04 C ATOM 175 CE LYS A 11 -4.564 -12.476 -2.108 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.388 -12.222 -3.311 1.00 1.40 N ATOM 0 H LYS A 11 -5.590 -9.955 3.553 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.317 -12.534 3.240 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.119 -11.700 1.705 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.160 -10.279 1.342 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.421 -11.768 0.297 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.468 -13.144 0.584 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.244 -12.100 -0.814 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.223 -10.701 -1.082 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.550 -12.106 -2.261 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.488 -13.547 -1.923 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -4.877 -12.546 -4.157 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.287 -12.739 -3.231 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.580 -11.203 -3.391 1.00 1.40 H new ATOM 190 N THR A 12 -1.954 -11.653 2.683 1.00 0.49 N ATOM 191 CA THR A 12 -0.620 -11.146 2.591 1.00 0.48 C ATOM 192 C THR A 12 -0.266 -11.015 1.149 1.00 0.52 C ATOM 193 O THR A 12 0.137 -12.040 0.600 1.00 0.72 O ATOM 194 CB THR A 12 0.465 -11.943 3.251 1.00 0.64 C ATOM 195 OG1 THR A 12 0.011 -12.415 4.511 1.00 0.77 O ATOM 196 CG2 THR A 12 1.676 -11.014 3.445 1.00 0.78 C ATOM 0 H THR A 12 -2.006 -12.671 2.730 1.00 0.49 H new ATOM 0 HA THR A 12 -0.653 -10.204 3.138 1.00 0.48 H new ATOM 0 HB THR A 12 0.739 -12.802 2.638 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.721 -12.937 4.940 1.00 0.77 H new ATOM 0 HG21 THR A 12 2.485 -11.566 3.924 1.00 0.78 H new ATOM 0 HG22 THR A 12 2.012 -10.647 2.475 1.00 0.78 H new ATOM 0 HG23 THR A 12 1.390 -10.170 4.073 1.00 0.78 H new ATOM 204 N ILE A 13 -0.111 -9.788 0.621 1.00 0.48 N ATOM 205 CA ILE A 13 0.303 -9.641 -0.740 1.00 0.55 C ATOM 206 C ILE A 13 1.722 -9.235 -0.940 1.00 0.51 C ATOM 207 O ILE A 13 2.180 -8.160 -0.555 1.00 0.56 O ATOM 208 CB ILE A 13 -0.593 -8.690 -1.476 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.082 -9.050 -1.339 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.178 -8.629 -2.956 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.001 -7.888 -1.715 1.00 1.55 C ATOM 0 H ILE A 13 -0.268 -8.914 1.123 1.00 0.48 H new ATOM 0 HA ILE A 13 0.221 -10.648 -1.149 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.473 -7.706 -1.022 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.306 -9.907 -1.975 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.286 -9.353 -0.312 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.831 -7.937 -3.489 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.854 -8.285 -3.031 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.263 -9.621 -3.399 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.041 -8.195 -1.601 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.800 -7.039 -1.062 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.819 -7.601 -2.751 1.00 1.55 H new ATOM 223 N THR A 14 2.508 -10.135 -1.558 1.00 0.55 N ATOM 224 CA THR A 14 3.897 -9.921 -1.816 1.00 0.54 C ATOM 225 C THR A 14 4.081 -9.096 -3.044 1.00 0.55 C ATOM 226 O THR A 14 3.811 -9.596 -4.135 1.00 0.72 O ATOM 227 CB THR A 14 4.678 -11.191 -1.977 1.00 0.67 C ATOM 228 OG1 THR A 14 4.318 -12.084 -0.934 1.00 1.08 O ATOM 229 CG2 THR A 14 6.153 -10.789 -1.806 1.00 1.03 C ATOM 0 H THR A 14 2.167 -11.038 -1.888 1.00 0.55 H new ATOM 0 HA THR A 14 4.281 -9.402 -0.938 1.00 0.54 H new ATOM 0 HB THR A 14 4.492 -11.673 -2.937 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.822 -12.919 -1.030 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.785 -11.671 -1.911 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.421 -10.057 -2.568 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.299 -10.354 -0.817 1.00 1.03 H new ATOM 237 N LEU A 15 4.645 -7.882 -2.919 1.00 0.50 N ATOM 238 CA LEU A 15 4.900 -7.054 -4.056 1.00 0.55 C ATOM 239 C LEU A 15 6.344 -6.705 -4.177 1.00 0.52 C ATOM 240 O LEU A 15 6.926 -6.505 -3.113 1.00 0.58 O ATOM 241 CB LEU A 15 4.251 -5.667 -3.915 1.00 0.69 C ATOM 242 CG LEU A 15 2.716 -5.762 -3.932 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.278 -4.309 -3.678 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.152 -6.307 -5.255 1.00 1.55 C ATOM 0 H LEU A 15 4.925 -7.473 -2.028 1.00 0.50 H new ATOM 0 HA LEU A 15 4.516 -7.634 -4.895 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.578 -5.203 -2.984 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.586 -5.022 -4.727 1.00 0.69 H new ATOM 0 HG LEU A 15 2.341 -6.468 -3.191 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.189 -4.253 -3.669 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.667 -3.975 -2.716 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.667 -3.668 -4.469 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.064 -6.347 -5.198 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.448 -5.652 -6.074 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.543 -7.309 -5.432 1.00 1.55 H new ATOM 256 N GLU A 16 6.912 -6.525 -5.383 1.00 0.59 N ATOM 257 CA GLU A 16 8.242 -6.021 -5.532 1.00 0.63 C ATOM 258 C GLU A 16 8.345 -4.572 -5.862 1.00 0.65 C ATOM 259 O GLU A 16 7.839 -4.176 -6.911 1.00 0.81 O ATOM 260 CB GLU A 16 8.980 -6.882 -6.570 1.00 0.76 C ATOM 261 CG GLU A 16 9.322 -8.282 -6.054 1.00 1.41 C ATOM 262 CD GLU A 16 10.273 -9.009 -6.993 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.989 -9.125 -8.215 1.00 1.95 O ATOM 264 OE2 GLU A 16 11.241 -9.624 -6.473 1.00 1.92 O ATOM 0 H GLU A 16 6.443 -6.732 -6.265 1.00 0.59 H new ATOM 0 HA GLU A 16 8.713 -6.095 -4.552 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.363 -6.971 -7.464 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.899 -6.376 -6.866 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.774 -8.205 -5.065 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.406 -8.863 -5.942 1.00 1.41 H new ATOM 271 N VAL A 17 8.984 -3.725 -5.034 1.00 0.61 N ATOM 272 CA VAL A 17 9.167 -2.310 -5.117 1.00 0.63 C ATOM 273 C VAL A 17 10.600 -1.995 -4.852 1.00 0.65 C ATOM 274 O VAL A 17 11.409 -2.769 -4.344 1.00 0.76 O ATOM 275 CB VAL A 17 8.276 -1.659 -4.101 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.790 -1.882 -4.429 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.705 -2.132 -2.703 1.00 0.92 C ATOM 0 H VAL A 17 9.431 -4.089 -4.193 1.00 0.61 H new ATOM 0 HA VAL A 17 8.908 -1.936 -6.107 1.00 0.63 H new ATOM 0 HB VAL A 17 8.390 -0.575 -4.124 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.174 -1.397 -3.672 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.566 -1.457 -5.407 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.576 -2.951 -4.440 1.00 0.96 H new ATOM 0 HG21 VAL A 17 8.067 -1.668 -1.950 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.610 -3.216 -2.641 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.742 -1.848 -2.525 1.00 0.92 H new ATOM 287 N GLU A 18 11.002 -0.744 -5.138 1.00 0.68 N ATOM 288 CA GLU A 18 12.220 -0.244 -4.581 1.00 0.74 C ATOM 289 C GLU A 18 11.862 0.933 -3.739 1.00 0.71 C ATOM 290 O GLU A 18 10.727 1.399 -3.823 1.00 0.74 O ATOM 291 CB GLU A 18 13.217 0.121 -5.694 1.00 0.88 C ATOM 292 CG GLU A 18 13.890 -0.953 -6.552 1.00 1.16 C ATOM 293 CD GLU A 18 14.750 -2.015 -5.882 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.167 -1.958 -4.693 1.00 2.33 O ATOM 295 OE2 GLU A 18 14.998 -2.998 -6.630 1.00 2.35 O ATOM 0 H GLU A 18 10.498 -0.092 -5.740 1.00 0.68 H new ATOM 0 HA GLU A 18 12.715 -0.999 -3.970 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.696 0.791 -6.378 1.00 0.88 H new ATOM 0 HB3 GLU A 18 14.015 0.699 -5.227 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.105 -1.469 -7.105 1.00 1.16 H new ATOM 0 HG3 GLU A 18 14.514 -0.442 -7.286 1.00 1.16 H new ATOM 302 N PRO A 19 12.654 1.516 -2.889 1.00 0.74 N ATOM 303 CA PRO A 19 12.150 2.511 -1.989 1.00 0.74 C ATOM 304 C PRO A 19 11.703 3.783 -2.623 1.00 0.70 C ATOM 305 O PRO A 19 10.925 4.501 -1.998 1.00 0.74 O ATOM 306 CB PRO A 19 13.255 2.804 -0.978 1.00 0.86 C ATOM 307 CG PRO A 19 14.087 1.512 -0.981 1.00 0.95 C ATOM 308 CD PRO A 19 13.795 0.817 -2.319 1.00 0.82 C ATOM 0 HA PRO A 19 11.248 2.102 -1.534 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.851 3.667 -1.273 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.849 3.019 0.011 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.150 1.733 -0.881 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.814 0.872 -0.142 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.658 0.870 -2.983 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.572 -0.239 -2.170 1.00 0.82 H new ATOM 316 N SER A 20 12.117 4.017 -3.881 1.00 0.70 N ATOM 317 CA SER A 20 11.794 5.063 -4.801 1.00 0.74 C ATOM 318 C SER A 20 10.460 5.022 -5.463 1.00 0.71 C ATOM 319 O SER A 20 9.965 5.999 -6.024 1.00 0.80 O ATOM 320 CB SER A 20 12.880 5.018 -5.888 1.00 0.89 C ATOM 321 OG SER A 20 13.212 3.667 -6.173 1.00 1.45 O ATOM 0 H SER A 20 12.778 3.371 -4.311 1.00 0.70 H new ATOM 0 HA SER A 20 11.751 5.978 -4.211 1.00 0.74 H new ATOM 0 HB2 SER A 20 12.526 5.514 -6.791 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.766 5.558 -5.554 1.00 0.89 H new ATOM 0 HG SER A 20 13.903 3.639 -6.867 1.00 1.45 H new ATOM 327 N ASP A 21 9.765 3.871 -5.421 1.00 0.70 N ATOM 328 CA ASP A 21 8.408 3.830 -5.869 1.00 0.73 C ATOM 329 C ASP A 21 7.434 4.550 -5.001 1.00 0.64 C ATOM 330 O ASP A 21 7.523 4.630 -3.777 1.00 0.66 O ATOM 331 CB ASP A 21 8.073 2.330 -5.926 1.00 0.87 C ATOM 332 CG ASP A 21 8.729 1.748 -7.171 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.592 2.409 -8.234 1.00 1.69 O ATOM 334 OD2 ASP A 21 9.428 0.705 -7.076 1.00 1.50 O ATOM 0 H ASP A 21 10.135 2.983 -5.083 1.00 0.70 H new ATOM 0 HA ASP A 21 8.321 4.346 -6.825 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.437 1.824 -5.032 1.00 0.87 H new ATOM 0 HB3 ASP A 21 6.994 2.182 -5.959 1.00 0.87 H new ATOM 339 N THR A 22 6.525 5.255 -5.697 1.00 0.63 N ATOM 340 CA THR A 22 5.567 6.079 -5.027 1.00 0.58 C ATOM 341 C THR A 22 4.406 5.344 -4.451 1.00 0.53 C ATOM 342 O THR A 22 4.209 4.179 -4.794 1.00 0.58 O ATOM 343 CB THR A 22 5.117 7.216 -5.897 1.00 0.63 C ATOM 344 OG1 THR A 22 4.678 6.703 -7.147 1.00 0.70 O ATOM 345 CG2 THR A 22 6.341 8.097 -6.199 1.00 0.75 C ATOM 0 H THR A 22 6.453 5.256 -6.714 1.00 0.63 H new ATOM 0 HA THR A 22 6.099 6.485 -4.167 1.00 0.58 H new ATOM 0 HB THR A 22 4.322 7.768 -5.395 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.382 7.442 -7.718 1.00 0.70 H new ATOM 0 HG21 THR A 22 6.041 8.933 -6.831 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.754 8.479 -5.265 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.097 7.505 -6.715 1.00 0.75 H new ATOM 353 N ILE A 23 3.438 5.999 -3.787 1.00 0.51 N ATOM 354 CA ILE A 23 2.250 5.403 -3.258 1.00 0.48 C ATOM 355 C ILE A 23 1.248 5.174 -4.336 1.00 0.48 C ATOM 356 O ILE A 23 0.466 4.224 -4.330 1.00 0.51 O ATOM 357 CB ILE A 23 1.775 6.201 -2.080 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.891 6.319 -1.030 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.557 5.524 -1.428 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.457 5.024 -0.451 1.00 0.73 C ATOM 0 H ILE A 23 3.487 7.002 -3.609 1.00 0.51 H new ATOM 0 HA ILE A 23 2.450 4.404 -2.871 1.00 0.48 H new ATOM 0 HB ILE A 23 1.497 7.193 -2.436 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.715 6.876 -1.477 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.512 6.919 -0.203 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.225 6.116 -0.575 1.00 0.61 H new ATOM 0 HG22 ILE A 23 -0.251 5.451 -2.156 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.833 4.525 -1.091 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.235 5.260 0.275 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.660 4.466 0.039 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.881 4.421 -1.254 1.00 0.73 H new ATOM 372 N GLU A 24 1.171 6.042 -5.361 1.00 0.50 N ATOM 373 CA GLU A 24 0.601 5.788 -6.647 1.00 0.53 C ATOM 374 C GLU A 24 1.046 4.551 -7.348 1.00 0.50 C ATOM 375 O GLU A 24 0.214 3.768 -7.804 1.00 0.55 O ATOM 376 CB GLU A 24 0.737 7.034 -7.537 1.00 0.64 C ATOM 377 CG GLU A 24 0.182 7.031 -8.964 1.00 0.95 C ATOM 378 CD GLU A 24 0.713 8.217 -9.755 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.232 9.200 -9.161 1.00 1.62 O ATOM 380 OE2 GLU A 24 0.579 8.128 -11.004 1.00 1.56 O ATOM 0 H GLU A 24 1.535 6.992 -5.283 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.449 5.577 -6.447 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.263 7.861 -7.008 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.800 7.267 -7.605 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.458 6.102 -9.464 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.907 7.066 -8.935 1.00 0.95 H new ATOM 387 N ASN A 25 2.354 4.242 -7.304 1.00 0.51 N ATOM 388 CA ASN A 25 2.968 3.081 -7.870 1.00 0.52 C ATOM 389 C ASN A 25 2.741 1.847 -7.068 1.00 0.47 C ATOM 390 O ASN A 25 2.574 0.847 -7.765 1.00 0.53 O ATOM 391 CB ASN A 25 4.505 3.078 -7.927 1.00 0.64 C ATOM 392 CG ASN A 25 5.134 4.128 -8.832 1.00 1.23 C ATOM 393 OD1 ASN A 25 4.431 4.939 -9.434 1.00 2.13 O ATOM 394 ND2 ASN A 25 6.456 3.976 -9.117 1.00 1.57 N ATOM 0 H ASN A 25 3.030 4.848 -6.839 1.00 0.51 H new ATOM 0 HA ASN A 25 2.508 3.102 -8.858 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.888 3.219 -6.916 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.836 2.094 -8.258 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.889 4.543 -9.846 1.00 1.57 H new ATOM 0 HD22 ASN A 25 7.014 3.296 -8.601 1.00 1.57 H new ATOM 401 N VAL A 26 2.642 1.925 -5.729 1.00 0.45 N ATOM 402 CA VAL A 26 2.183 0.861 -4.892 1.00 0.44 C ATOM 403 C VAL A 26 0.746 0.525 -5.098 1.00 0.40 C ATOM 404 O VAL A 26 0.414 -0.625 -5.376 1.00 0.44 O ATOM 405 CB VAL A 26 2.490 0.997 -3.430 1.00 0.50 C ATOM 406 CG1 VAL A 26 2.521 -0.417 -2.826 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.864 1.566 -3.040 1.00 0.62 C ATOM 0 H VAL A 26 2.893 2.765 -5.208 1.00 0.45 H new ATOM 0 HA VAL A 26 2.787 0.022 -5.237 1.00 0.44 H new ATOM 0 HB VAL A 26 1.725 1.688 -3.076 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.742 -0.353 -1.761 1.00 0.60 H new ATOM 0 HG12 VAL A 26 1.551 -0.894 -2.967 1.00 0.60 H new ATOM 0 HG13 VAL A 26 3.291 -1.008 -3.322 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.946 1.607 -1.954 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.650 0.925 -3.439 1.00 0.62 H new ATOM 0 HG23 VAL A 26 3.972 2.570 -3.450 1.00 0.62 H new ATOM 417 N LYS A 27 -0.208 1.473 -5.082 1.00 0.40 N ATOM 418 CA LYS A 27 -1.556 1.233 -5.495 1.00 0.41 C ATOM 419 C LYS A 27 -1.753 0.785 -6.903 1.00 0.38 C ATOM 420 O LYS A 27 -2.775 0.174 -7.212 1.00 0.42 O ATOM 421 CB LYS A 27 -2.554 2.356 -5.166 1.00 0.51 C ATOM 422 CG LYS A 27 -2.472 2.752 -3.690 1.00 0.76 C ATOM 423 CD LYS A 27 -3.464 3.883 -3.410 1.00 0.82 C ATOM 424 CE LYS A 27 -3.299 5.065 -4.369 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.823 6.318 -3.784 1.00 1.11 N ATOM 0 H LYS A 27 -0.038 2.430 -4.774 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.788 0.377 -4.862 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.347 3.225 -5.791 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.566 2.028 -5.402 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.696 1.892 -3.059 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.460 3.072 -3.444 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.480 3.497 -3.488 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.332 4.231 -2.385 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.244 5.191 -4.615 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -3.820 4.853 -5.302 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -4.537 6.727 -4.421 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.258 6.115 -2.861 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -3.043 6.995 -3.658 1.00 1.11 H new ATOM 439 N ALA A 28 -0.903 1.197 -7.861 1.00 0.39 N ATOM 440 CA ALA A 28 -0.929 0.636 -9.176 1.00 0.39 C ATOM 441 C ALA A 28 -0.780 -0.843 -9.278 1.00 0.36 C ATOM 442 O ALA A 28 -1.555 -1.548 -9.923 1.00 0.42 O ATOM 443 CB ALA A 28 0.137 1.210 -10.124 1.00 0.51 C ATOM 0 H ALA A 28 -0.197 1.920 -7.724 1.00 0.39 H new ATOM 0 HA ALA A 28 -1.940 0.919 -9.468 1.00 0.39 H new ATOM 0 HB1 ALA A 28 0.051 0.733 -11.100 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.012 2.285 -10.231 1.00 0.51 H new ATOM 0 HB3 ALA A 28 1.129 1.020 -9.714 1.00 0.51 H new ATOM 449 N LYS A 29 0.164 -1.487 -8.568 1.00 0.39 N ATOM 450 CA LYS A 29 0.355 -2.904 -8.610 1.00 0.43 C ATOM 451 C LYS A 29 -0.767 -3.716 -8.061 1.00 0.44 C ATOM 452 O LYS A 29 -1.224 -4.680 -8.675 1.00 0.54 O ATOM 453 CB LYS A 29 1.652 -3.192 -7.834 1.00 0.54 C ATOM 454 CG LYS A 29 2.922 -2.626 -8.473 1.00 0.65 C ATOM 455 CD LYS A 29 4.188 -2.941 -7.673 1.00 1.08 C ATOM 456 CE LYS A 29 5.360 -2.231 -8.354 1.00 1.24 C ATOM 457 NZ LYS A 29 5.956 -3.029 -9.448 1.00 1.44 N ATOM 0 H LYS A 29 0.814 -1.007 -7.946 1.00 0.39 H new ATOM 0 HA LYS A 29 0.406 -3.204 -9.657 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.555 -2.783 -6.828 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.764 -4.271 -7.730 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.026 -3.030 -9.480 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.821 -1.545 -8.572 1.00 0.65 H new ATOM 0 HD2 LYS A 29 4.083 -2.602 -6.642 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.361 -4.017 -7.639 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.018 -1.275 -8.752 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.127 -2.011 -7.611 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.744 -2.501 -9.873 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.309 -3.931 -9.068 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.235 -3.218 -10.173 1.00 1.44 H new ATOM 471 N ILE A 30 -1.330 -3.247 -6.933 1.00 0.41 N ATOM 472 CA ILE A 30 -2.568 -3.682 -6.364 1.00 0.44 C ATOM 473 C ILE A 30 -3.728 -3.561 -7.291 1.00 0.45 C ATOM 474 O ILE A 30 -4.508 -4.503 -7.423 1.00 0.56 O ATOM 475 CB ILE A 30 -2.914 -3.058 -5.045 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.782 -3.265 -4.024 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.231 -3.630 -4.494 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.538 -4.749 -3.757 1.00 1.32 C ATOM 0 H ILE A 30 -0.888 -2.512 -6.381 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.378 -4.739 -6.179 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.042 -1.988 -5.210 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -0.866 -2.805 -4.395 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -2.035 -2.762 -3.091 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.459 -3.161 -3.537 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.038 -3.429 -5.198 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.130 -4.707 -4.356 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.732 -4.860 -3.031 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.447 -5.202 -3.362 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -1.260 -5.245 -4.687 1.00 1.32 H new ATOM 490 N GLN A 31 -3.842 -2.478 -8.080 1.00 0.41 N ATOM 491 CA GLN A 31 -4.792 -2.286 -9.132 1.00 0.48 C ATOM 492 C GLN A 31 -4.730 -3.289 -10.233 1.00 0.52 C ATOM 493 O GLN A 31 -5.711 -3.928 -10.607 1.00 0.66 O ATOM 494 CB GLN A 31 -4.855 -0.878 -9.748 1.00 0.52 C ATOM 495 CG GLN A 31 -5.968 -0.702 -10.784 1.00 0.70 C ATOM 496 CD GLN A 31 -5.755 0.711 -11.308 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.874 1.413 -10.813 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.619 1.253 -12.208 1.00 1.43 N ATOM 0 H GLN A 31 -3.222 -1.675 -7.973 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.715 -2.436 -8.572 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.997 -0.149 -8.950 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.897 -0.654 -10.217 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.892 -1.440 -11.582 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.955 -0.818 -10.335 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.352 0.677 -12.622 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.534 2.235 -12.469 1.00 1.43 H new ATOM 507 N ASP A 32 -3.545 -3.447 -10.850 1.00 0.50 N ATOM 508 CA ASP A 32 -3.146 -4.376 -11.862 1.00 0.60 C ATOM 509 C ASP A 32 -3.569 -5.771 -11.555 1.00 0.65 C ATOM 510 O ASP A 32 -4.288 -6.436 -12.300 1.00 0.81 O ATOM 511 CB ASP A 32 -1.626 -4.190 -12.001 1.00 0.67 C ATOM 512 CG ASP A 32 -1.060 -4.987 -13.167 1.00 0.91 C ATOM 513 OD1 ASP A 32 -1.547 -4.640 -14.277 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.110 -5.809 -13.085 1.00 1.55 O ATOM 0 H ASP A 32 -2.765 -2.838 -10.602 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.639 -4.184 -12.815 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.401 -3.133 -12.141 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -1.137 -4.500 -11.078 1.00 0.67 H new ATOM 519 N LYS A 33 -3.122 -6.256 -10.384 1.00 0.62 N ATOM 520 CA LYS A 33 -3.151 -7.623 -9.966 1.00 0.73 C ATOM 521 C LYS A 33 -4.445 -7.998 -9.330 1.00 0.69 C ATOM 522 O LYS A 33 -5.159 -8.820 -9.902 1.00 0.83 O ATOM 523 CB LYS A 33 -2.050 -7.734 -8.897 1.00 0.85 C ATOM 524 CG LYS A 33 -1.685 -9.182 -8.565 1.00 1.31 C ATOM 525 CD LYS A 33 -1.010 -9.345 -7.201 1.00 1.71 C ATOM 526 CE LYS A 33 -0.859 -10.815 -6.805 1.00 2.26 C ATOM 527 NZ LYS A 33 -2.161 -11.518 -6.800 1.00 2.62 N ATOM 0 H LYS A 33 -2.710 -5.647 -9.677 1.00 0.62 H new ATOM 0 HA LYS A 33 -3.013 -8.279 -10.826 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -1.159 -7.211 -9.245 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.381 -7.231 -7.989 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -2.589 -9.791 -8.589 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -1.021 -9.567 -9.338 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.027 -8.874 -7.225 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.595 -8.824 -6.443 1.00 1.71 H new ATOM 0 HE2 LYS A 33 -0.181 -11.311 -7.499 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -0.406 -10.881 -5.816 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 -2.172 -12.223 -6.036 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 -2.926 -10.830 -6.647 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 -2.301 -11.995 -7.713 1.00 2.62 H new ATOM 541 N GLU A 34 -4.762 -7.338 -8.203 1.00 0.63 N ATOM 542 CA GLU A 34 -5.915 -7.631 -7.409 1.00 0.67 C ATOM 543 C GLU A 34 -7.222 -7.139 -7.931 1.00 0.69 C ATOM 544 O GLU A 34 -8.289 -7.615 -7.550 1.00 0.95 O ATOM 545 CB GLU A 34 -5.680 -7.161 -5.963 1.00 0.73 C ATOM 546 CG GLU A 34 -4.497 -7.757 -5.196 1.00 0.83 C ATOM 547 CD GLU A 34 -4.698 -9.248 -4.966 1.00 0.95 C ATOM 548 OE1 GLU A 34 -5.593 -9.626 -4.164 1.00 1.37 O ATOM 549 OE2 GLU A 34 -4.057 -10.073 -5.670 1.00 1.48 O ATOM 0 H GLU A 34 -4.197 -6.574 -7.831 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.021 -8.715 -7.454 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.555 -6.078 -5.980 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.586 -7.369 -5.393 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -3.575 -7.592 -5.754 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -4.385 -7.249 -4.238 1.00 0.83 H new ATOM 556 N GLY A 35 -7.213 -6.103 -8.789 1.00 0.63 N ATOM 557 CA GLY A 35 -8.393 -5.653 -9.460 1.00 0.68 C ATOM 558 C GLY A 35 -9.210 -4.583 -8.823 1.00 0.76 C ATOM 559 O GLY A 35 -10.352 -4.340 -9.211 1.00 1.12 O ATOM 0 H GLY A 35 -6.375 -5.570 -9.020 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.098 -5.300 -10.448 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.039 -6.518 -9.610 1.00 0.68 H new ATOM 563 N ILE A 36 -8.592 -3.827 -7.897 1.00 0.70 N ATOM 564 CA ILE A 36 -9.210 -2.824 -7.087 1.00 0.76 C ATOM 565 C ILE A 36 -9.002 -1.407 -7.499 1.00 0.71 C ATOM 566 O ILE A 36 -7.844 -1.158 -7.832 1.00 0.73 O ATOM 567 CB ILE A 36 -8.637 -2.868 -5.702 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.696 -4.295 -5.130 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.298 -1.896 -4.710 1.00 1.55 C ATOM 570 CD1 ILE A 36 -7.955 -4.525 -3.814 1.00 1.16 C ATOM 0 H ILE A 36 -7.595 -3.924 -7.703 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.269 -3.068 -7.176 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.602 -2.544 -5.815 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.743 -4.563 -4.985 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.292 -4.980 -5.875 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.823 -1.994 -3.734 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.181 -0.874 -5.070 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.359 -2.131 -4.622 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.068 -5.566 -3.510 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -6.897 -4.298 -3.948 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.371 -3.875 -3.044 1.00 1.16 H new ATOM 582 N PRO A 37 -9.917 -0.486 -7.563 1.00 0.75 N ATOM 583 CA PRO A 37 -9.726 0.874 -7.977 1.00 0.79 C ATOM 584 C PRO A 37 -8.845 1.720 -7.122 1.00 0.75 C ATOM 585 O PRO A 37 -9.023 1.622 -5.909 1.00 0.75 O ATOM 586 CB PRO A 37 -11.131 1.450 -7.815 1.00 0.95 C ATOM 587 CG PRO A 37 -12.062 0.307 -8.251 1.00 1.02 C ATOM 588 CD PRO A 37 -11.334 -0.805 -7.480 1.00 0.85 C ATOM 0 HA PRO A 37 -9.256 0.878 -8.961 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -11.322 1.748 -6.784 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -11.272 2.336 -8.434 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -13.096 0.447 -7.936 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -12.076 0.148 -9.329 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.666 -0.842 -6.442 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.541 -1.782 -7.916 1.00 0.85 H new ATOM 596 N PRO A 38 -7.879 2.501 -7.502 1.00 0.81 N ATOM 597 CA PRO A 38 -7.093 3.248 -6.564 1.00 0.85 C ATOM 598 C PRO A 38 -7.815 4.273 -5.761 1.00 0.89 C ATOM 599 O PRO A 38 -7.258 4.677 -4.742 1.00 0.99 O ATOM 600 CB PRO A 38 -5.959 3.917 -7.339 1.00 1.01 C ATOM 601 CG PRO A 38 -6.386 3.787 -8.809 1.00 1.25 C ATOM 602 CD PRO A 38 -7.373 2.609 -8.862 1.00 0.98 C ATOM 0 HA PRO A 38 -6.747 2.527 -5.823 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.839 4.961 -7.049 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -5.005 3.423 -7.155 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.856 4.705 -9.161 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.524 3.603 -9.451 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -8.178 2.797 -9.572 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.879 1.690 -9.176 1.00 0.98 H new ATOM 610 N ASP A 39 -9.048 4.679 -6.115 1.00 0.96 N ATOM 611 CA ASP A 39 -9.955 5.471 -5.344 1.00 1.11 C ATOM 612 C ASP A 39 -10.403 4.931 -4.029 1.00 1.00 C ATOM 613 O ASP A 39 -10.624 5.695 -3.091 1.00 1.14 O ATOM 614 CB ASP A 39 -11.198 5.748 -6.207 1.00 1.39 C ATOM 615 CG ASP A 39 -10.871 6.414 -7.536 1.00 1.73 C ATOM 616 OD1 ASP A 39 -10.283 7.525 -7.459 1.00 2.23 O ATOM 617 OD2 ASP A 39 -11.159 5.836 -8.617 1.00 2.25 O ATOM 0 H ASP A 39 -9.443 4.429 -7.022 1.00 0.96 H new ATOM 0 HA ASP A 39 -9.382 6.360 -5.081 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -11.717 4.808 -6.397 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.885 6.384 -5.649 1.00 1.39 H new ATOM 622 N GLN A 40 -10.444 3.599 -3.851 1.00 0.87 N ATOM 623 CA GLN A 40 -10.928 3.034 -2.630 1.00 0.84 C ATOM 624 C GLN A 40 -9.772 2.806 -1.719 1.00 0.67 C ATOM 625 O GLN A 40 -9.897 2.891 -0.498 1.00 0.80 O ATOM 626 CB GLN A 40 -11.711 1.727 -2.837 1.00 0.95 C ATOM 627 CG GLN A 40 -13.074 2.059 -3.449 1.00 1.32 C ATOM 628 CD GLN A 40 -14.001 0.882 -3.714 1.00 1.48 C ATOM 629 OE1 GLN A 40 -13.498 -0.166 -4.114 1.00 1.70 O ATOM 630 NE2 GLN A 40 -15.343 1.009 -3.532 1.00 2.02 N ATOM 0 H GLN A 40 -10.144 2.917 -4.547 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.632 3.741 -2.192 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.157 1.055 -3.492 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.840 1.210 -1.886 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.587 2.755 -2.785 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.907 2.582 -4.391 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -15.731 1.891 -3.199 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -15.961 0.222 -3.729 1.00 2.02 H new ATOM 639 N GLN A 41 -8.597 2.554 -2.321 1.00 0.56 N ATOM 640 CA GLN A 41 -7.379 2.142 -1.693 1.00 0.51 C ATOM 641 C GLN A 41 -6.722 3.236 -0.925 1.00 0.49 C ATOM 642 O GLN A 41 -6.264 4.279 -1.389 1.00 0.65 O ATOM 643 CB GLN A 41 -6.315 1.597 -2.661 1.00 0.67 C ATOM 644 CG GLN A 41 -6.698 0.331 -3.434 1.00 0.69 C ATOM 645 CD GLN A 41 -5.538 -0.183 -4.272 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.468 -0.364 -3.693 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.726 -0.498 -5.582 1.00 0.61 N ATOM 0 H GLN A 41 -8.491 2.646 -3.331 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.716 1.343 -1.032 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -6.072 2.379 -3.381 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.407 1.392 -2.094 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -7.013 -0.443 -2.734 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.550 0.542 -4.081 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.631 -0.331 -6.022 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.962 -0.902 -6.124 1.00 0.61 H new ATOM 656 N ARG A 42 -6.473 2.867 0.345 1.00 0.47 N ATOM 657 CA ARG A 42 -5.623 3.614 1.220 1.00 0.55 C ATOM 658 C ARG A 42 -4.581 2.714 1.788 1.00 0.46 C ATOM 659 O ARG A 42 -4.869 1.539 2.015 1.00 0.52 O ATOM 660 CB ARG A 42 -6.558 4.236 2.270 1.00 0.73 C ATOM 661 CG ARG A 42 -7.242 5.496 1.735 1.00 1.04 C ATOM 662 CD ARG A 42 -8.128 6.046 2.855 1.00 1.28 C ATOM 663 NE ARG A 42 -8.617 7.378 2.402 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.252 8.312 3.169 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.665 8.016 4.436 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.584 9.531 2.653 1.00 2.78 N ATOM 0 H ARG A 42 -6.871 2.031 0.773 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.069 4.409 0.721 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.314 3.507 2.563 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -5.988 4.482 3.166 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.501 6.236 1.433 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -7.838 5.264 0.853 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.963 5.374 3.052 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -7.565 6.136 3.784 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.462 7.616 1.422 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.500 7.086 4.822 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.138 8.725 4.997 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -9.358 9.753 1.684 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.058 10.220 3.237 1.00 2.78 H new ATOM 680 N LEU A 43 -3.377 3.260 2.033 1.00 0.46 N ATOM 681 CA LEU A 43 -2.323 2.530 2.665 1.00 0.42 C ATOM 682 C LEU A 43 -1.893 3.092 3.976 1.00 0.43 C ATOM 683 O LEU A 43 -1.706 4.295 4.150 1.00 0.55 O ATOM 684 CB LEU A 43 -1.092 2.271 1.780 1.00 0.55 C ATOM 685 CG LEU A 43 -1.420 1.460 0.516 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.336 1.812 -0.517 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.283 -0.009 0.949 1.00 1.12 C ATOM 0 H LEU A 43 -3.132 4.220 1.790 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.795 1.565 2.849 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.654 3.226 1.489 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.339 1.739 2.361 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.406 1.655 0.093 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.520 1.262 -1.440 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.362 2.882 -0.722 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.644 1.542 -0.123 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.501 -0.660 0.102 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.266 -0.193 1.295 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -1.985 -0.217 1.757 1.00 1.12 H new ATOM 699 N ILE A 44 -1.852 2.269 5.038 1.00 0.42 N ATOM 700 CA ILE A 44 -1.538 2.694 6.367 1.00 0.46 C ATOM 701 C ILE A 44 -0.318 1.937 6.767 1.00 0.42 C ATOM 702 O ILE A 44 -0.233 0.710 6.739 1.00 0.53 O ATOM 703 CB ILE A 44 -2.658 2.500 7.346 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.099 2.632 6.827 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.457 3.522 8.477 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.641 3.921 6.211 1.00 1.27 C ATOM 0 H ILE A 44 -2.045 1.270 4.969 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.368 3.771 6.377 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.587 1.455 7.648 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.233 1.850 6.079 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.754 2.388 7.663 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.254 3.413 9.212 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.494 3.348 8.957 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.480 4.531 8.064 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.681 3.775 5.918 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.579 4.727 6.942 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -4.050 4.181 5.333 1.00 1.27 H new ATOM 718 N PHE A 45 0.742 2.630 7.217 1.00 0.42 N ATOM 719 CA PHE A 45 1.949 2.043 7.712 1.00 0.46 C ATOM 720 C PHE A 45 2.267 2.870 8.910 1.00 0.68 C ATOM 721 O PHE A 45 2.482 4.076 8.794 1.00 1.50 O ATOM 722 CB PHE A 45 3.082 1.887 6.683 1.00 0.56 C ATOM 723 CG PHE A 45 4.160 1.028 7.250 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.034 -0.339 7.179 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.243 1.601 7.874 1.00 1.19 C ATOM 726 CE1 PHE A 45 4.868 -1.173 7.884 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.142 0.752 8.474 1.00 1.33 C ATOM 728 CZ PHE A 45 5.966 -0.612 8.495 1.00 1.02 C ATOM 0 H PHE A 45 0.759 3.650 7.237 1.00 0.42 H new ATOM 0 HA PHE A 45 1.820 0.992 7.969 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.695 1.443 5.766 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.484 2.865 6.419 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.263 -0.767 6.556 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.381 2.672 7.892 1.00 1.19 H new ATOM 0 HE1 PHE A 45 4.669 -2.232 7.956 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.018 1.171 8.946 1.00 1.33 H new ATOM 0 HZ PHE A 45 6.689 -1.242 8.991 1.00 1.02 H new ATOM 738 N ALA A 46 2.358 2.247 10.098 1.00 0.81 N ATOM 739 CA ALA A 46 2.648 2.795 11.386 1.00 0.96 C ATOM 740 C ALA A 46 1.926 4.069 11.662 1.00 0.97 C ATOM 741 O ALA A 46 2.573 5.068 11.972 1.00 1.21 O ATOM 742 CB ALA A 46 4.146 2.867 11.729 1.00 1.20 C ATOM 0 H ALA A 46 2.210 1.240 10.158 1.00 0.81 H new ATOM 0 HA ALA A 46 2.243 2.062 12.083 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.271 3.295 12.723 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.572 1.864 11.709 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.657 3.493 10.997 1.00 1.20 H new ATOM 748 N GLY A 47 0.582 4.091 11.708 1.00 0.99 N ATOM 749 CA GLY A 47 -0.239 5.225 12.003 1.00 1.10 C ATOM 750 C GLY A 47 -0.557 6.221 10.941 1.00 1.03 C ATOM 751 O GLY A 47 -1.630 6.817 11.015 1.00 1.30 O ATOM 0 H GLY A 47 0.029 3.254 11.525 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.187 4.846 12.384 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.239 5.766 12.819 1.00 1.10 H new ATOM 755 N LYS A 48 0.351 6.457 9.976 1.00 0.98 N ATOM 756 CA LYS A 48 0.231 7.396 8.905 1.00 1.05 C ATOM 757 C LYS A 48 -0.399 6.843 7.674 1.00 0.84 C ATOM 758 O LYS A 48 0.024 5.801 7.175 1.00 0.81 O ATOM 759 CB LYS A 48 1.659 7.922 8.685 1.00 1.42 C ATOM 760 CG LYS A 48 2.282 8.848 9.733 1.00 1.61 C ATOM 761 CD LYS A 48 1.974 10.338 9.580 1.00 1.87 C ATOM 762 CE LYS A 48 2.837 11.154 8.615 1.00 2.22 C ATOM 763 NZ LYS A 48 4.296 11.166 8.856 1.00 2.55 N ATOM 0 H LYS A 48 1.236 5.951 9.944 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.459 8.199 9.163 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.315 7.058 8.579 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.671 8.450 7.731 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.945 8.527 10.719 1.00 1.61 H new ATOM 0 HG3 LYS A 48 3.364 8.717 9.708 1.00 1.61 H new ATOM 0 HD2 LYS A 48 0.936 10.434 9.262 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.049 10.798 10.566 1.00 1.87 H new ATOM 0 HE2 LYS A 48 2.665 10.777 7.607 1.00 2.22 H new ATOM 0 HE3 LYS A 48 2.483 12.185 8.635 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 4.762 11.753 8.135 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 4.489 11.559 9.800 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 4.665 10.195 8.803 1.00 2.55 H new ATOM 777 N GLN A 49 -1.444 7.548 7.204 1.00 0.84 N ATOM 778 CA GLN A 49 -2.129 7.309 5.971 1.00 0.80 C ATOM 779 C GLN A 49 -1.260 7.765 4.851 1.00 0.72 C ATOM 780 O GLN A 49 -1.085 8.980 4.772 1.00 0.83 O ATOM 781 CB GLN A 49 -3.506 7.996 5.967 1.00 1.03 C ATOM 782 CG GLN A 49 -4.491 7.871 4.803 1.00 1.67 C ATOM 783 CD GLN A 49 -5.678 8.775 5.100 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.073 8.822 6.264 1.00 2.24 O ATOM 785 NE2 GLN A 49 -6.319 9.340 4.041 1.00 2.48 N ATOM 0 H GLN A 49 -1.835 8.336 7.720 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.323 6.244 5.847 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.030 7.646 6.856 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.322 9.061 6.105 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -4.015 8.161 3.867 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.817 6.837 4.688 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.926 9.257 3.103 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -7.192 9.847 4.185 1.00 2.48 H new ATOM 794 N LEU A 50 -0.806 6.870 3.956 1.00 0.69 N ATOM 795 CA LEU A 50 0.215 7.246 3.028 1.00 0.66 C ATOM 796 C LEU A 50 -0.207 8.081 1.868 1.00 0.72 C ATOM 797 O LEU A 50 -1.180 7.757 1.189 1.00 0.90 O ATOM 798 CB LEU A 50 0.956 5.988 2.545 1.00 0.65 C ATOM 799 CG LEU A 50 1.469 4.937 3.543 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.231 3.695 3.050 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.283 5.610 4.661 1.00 0.74 C ATOM 0 H LEU A 50 -1.136 5.908 3.874 1.00 0.69 H new ATOM 0 HA LEU A 50 0.871 7.909 3.593 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.291 5.472 1.853 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.817 6.327 1.968 1.00 0.65 H new ATOM 0 HG LEU A 50 0.524 4.508 3.875 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.508 3.076 3.903 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.594 3.121 2.377 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.131 4.007 2.520 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.639 4.852 5.359 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.136 6.132 4.227 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.652 6.324 5.191 1.00 0.74 H new ATOM 813 N GLU A 51 0.583 9.118 1.539 1.00 0.70 N ATOM 814 CA GLU A 51 0.295 9.994 0.447 1.00 0.76 C ATOM 815 C GLU A 51 0.761 9.690 -0.935 1.00 0.77 C ATOM 816 O GLU A 51 1.921 9.316 -1.103 1.00 1.23 O ATOM 817 CB GLU A 51 0.629 11.461 0.762 1.00 0.88 C ATOM 818 CG GLU A 51 -0.266 12.036 1.862 1.00 1.35 C ATOM 819 CD GLU A 51 0.050 13.518 2.001 1.00 1.46 C ATOM 820 OE1 GLU A 51 -0.613 14.304 1.272 1.00 1.94 O ATOM 821 OE2 GLU A 51 1.029 13.829 2.731 1.00 1.89 O ATOM 0 H GLU A 51 1.439 9.353 2.042 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.775 9.793 0.387 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.672 11.536 1.069 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.519 12.059 -0.143 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.317 11.893 1.611 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.090 11.519 2.805 1.00 1.35 H new ATOM 828 N ASP A 52 -0.076 9.931 -1.960 1.00 0.66 N ATOM 829 CA ASP A 52 0.028 9.488 -3.316 1.00 0.65 C ATOM 830 C ASP A 52 1.307 9.604 -4.071 1.00 0.60 C ATOM 831 O ASP A 52 1.938 8.646 -4.517 1.00 0.62 O ATOM 832 CB ASP A 52 -1.115 10.038 -4.185 1.00 0.81 C ATOM 833 CG ASP A 52 -2.389 9.765 -3.398 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.762 8.640 -2.974 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.152 10.749 -3.203 1.00 1.56 O ATOM 0 H ASP A 52 -0.913 10.496 -1.821 1.00 0.66 H new ATOM 0 HA ASP A 52 -0.033 8.414 -3.137 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.989 11.105 -4.371 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.141 9.546 -5.157 1.00 0.81 H new ATOM 840 N GLY A 53 1.817 10.848 -4.115 1.00 0.68 N ATOM 841 CA GLY A 53 3.033 11.234 -4.760 1.00 0.73 C ATOM 842 C GLY A 53 4.232 11.404 -3.892 1.00 0.72 C ATOM 843 O GLY A 53 5.107 12.228 -4.158 1.00 0.97 O ATOM 0 H GLY A 53 1.347 11.636 -3.670 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.267 10.487 -5.519 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.856 12.174 -5.282 1.00 0.73 H new ATOM 847 N ARG A 54 4.462 10.625 -2.820 1.00 0.64 N ATOM 848 CA ARG A 54 5.622 10.472 -1.999 1.00 0.63 C ATOM 849 C ARG A 54 5.995 9.061 -2.300 1.00 0.59 C ATOM 850 O ARG A 54 5.252 8.370 -2.994 1.00 0.62 O ATOM 851 CB ARG A 54 5.326 10.659 -0.502 1.00 0.69 C ATOM 852 CG ARG A 54 4.535 11.953 -0.294 1.00 0.82 C ATOM 853 CD ARG A 54 4.485 12.422 1.161 1.00 1.18 C ATOM 854 NE ARG A 54 3.428 13.463 1.296 1.00 1.50 N ATOM 855 CZ ARG A 54 3.541 14.789 0.989 1.00 2.00 C ATOM 856 NH1 ARG A 54 4.695 15.400 0.588 1.00 2.48 N ATOM 857 NH2 ARG A 54 2.536 15.690 1.186 1.00 2.49 N ATOM 0 H ARG A 54 3.718 10.013 -2.485 1.00 0.64 H new ATOM 0 HA ARG A 54 6.397 11.211 -2.202 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.758 9.809 -0.124 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.258 10.696 0.062 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.978 12.740 -0.904 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.516 11.806 -0.653 1.00 0.82 H new ATOM 0 HD2 ARG A 54 4.272 11.581 1.821 1.00 1.18 H new ATOM 0 HD3 ARG A 54 5.452 12.826 1.460 1.00 1.18 H new ATOM 0 HE ARG A 54 2.525 13.153 1.655 1.00 1.50 H new ATOM 0 HH11 ARG A 54 5.555 14.858 0.500 1.00 2.48 H new ATOM 0 HH12 ARG A 54 4.697 16.398 0.377 1.00 2.48 H new ATOM 0 HH21 ARG A 54 1.647 15.384 1.581 1.00 2.49 H new ATOM 0 HH22 ARG A 54 2.674 16.670 0.939 1.00 2.49 H new ATOM 871 N THR A 55 7.164 8.630 -1.793 1.00 0.63 N ATOM 872 CA THR A 55 7.789 7.347 -1.883 1.00 0.61 C ATOM 873 C THR A 55 7.707 6.537 -0.636 1.00 0.59 C ATOM 874 O THR A 55 7.404 7.090 0.420 1.00 0.64 O ATOM 875 CB THR A 55 9.199 7.364 -2.394 1.00 0.68 C ATOM 876 OG1 THR A 55 10.072 7.947 -1.439 1.00 0.75 O ATOM 877 CG2 THR A 55 9.250 8.064 -3.763 1.00 0.76 C ATOM 0 H THR A 55 7.743 9.270 -1.249 1.00 0.63 H new ATOM 0 HA THR A 55 7.182 6.853 -2.641 1.00 0.61 H new ATOM 0 HB THR A 55 9.548 6.342 -2.542 1.00 0.68 H new ATOM 0 HG1 THR A 55 9.763 8.851 -1.222 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.277 8.073 -4.129 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.618 7.527 -4.470 1.00 0.76 H new ATOM 0 HG23 THR A 55 8.892 9.088 -3.661 1.00 0.76 H new ATOM 885 N LEU A 56 8.088 5.249 -0.711 1.00 0.58 N ATOM 886 CA LEU A 56 8.266 4.444 0.458 1.00 0.59 C ATOM 887 C LEU A 56 9.305 4.937 1.404 1.00 0.64 C ATOM 888 O LEU A 56 9.176 4.800 2.620 1.00 0.70 O ATOM 889 CB LEU A 56 8.500 2.989 0.015 1.00 0.60 C ATOM 890 CG LEU A 56 7.276 2.324 -0.638 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.676 1.190 -1.597 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.218 1.748 0.319 1.00 1.03 C ATOM 0 H LEU A 56 8.274 4.762 -1.588 1.00 0.58 H new ATOM 0 HA LEU A 56 7.353 4.509 1.050 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.332 2.965 -0.689 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.800 2.401 0.882 1.00 0.60 H new ATOM 0 HG LEU A 56 6.821 3.165 -1.161 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.780 0.750 -2.034 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.308 1.590 -2.390 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.224 0.425 -1.047 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.406 1.307 -0.259 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.674 0.982 0.947 1.00 1.03 H new ATOM 0 HD23 LEU A 56 5.824 2.546 0.948 1.00 1.03 H new ATOM 904 N SER A 57 10.450 5.402 0.872 1.00 0.68 N ATOM 905 CA SER A 57 11.534 5.872 1.678 1.00 0.75 C ATOM 906 C SER A 57 11.266 7.085 2.501 1.00 0.76 C ATOM 907 O SER A 57 11.780 7.314 3.594 1.00 0.84 O ATOM 908 CB SER A 57 12.746 6.148 0.772 1.00 0.84 C ATOM 909 OG SER A 57 13.868 6.740 1.409 1.00 1.19 O ATOM 0 H SER A 57 10.626 5.452 -0.131 1.00 0.68 H new ATOM 0 HA SER A 57 11.714 5.074 2.398 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.062 5.207 0.322 1.00 0.84 H new ATOM 0 HB3 SER A 57 12.427 6.800 -0.042 1.00 0.84 H new ATOM 0 HG SER A 57 14.584 6.874 0.753 1.00 1.19 H new ATOM 915 N ASP A 58 10.351 7.970 2.064 1.00 0.75 N ATOM 916 CA ASP A 58 9.871 9.115 2.774 1.00 0.78 C ATOM 917 C ASP A 58 9.249 8.712 4.066 1.00 0.77 C ATOM 918 O ASP A 58 9.427 9.338 5.111 1.00 0.86 O ATOM 919 CB ASP A 58 8.783 9.754 1.895 1.00 0.83 C ATOM 920 CG ASP A 58 9.362 10.416 0.653 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.262 11.292 0.755 1.00 1.90 O ATOM 922 OD2 ASP A 58 8.916 10.097 -0.481 1.00 1.86 O ATOM 0 H ASP A 58 9.916 7.877 1.146 1.00 0.75 H new ATOM 0 HA ASP A 58 10.694 9.798 2.983 1.00 0.78 H new ATOM 0 HB2 ASP A 58 8.065 8.990 1.596 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.236 10.495 2.478 1.00 0.83 H new ATOM 927 N TYR A 59 8.540 7.569 4.063 1.00 0.72 N ATOM 928 CA TYR A 59 7.868 7.048 5.213 1.00 0.73 C ATOM 929 C TYR A 59 8.744 6.064 5.909 1.00 0.76 C ATOM 930 O TYR A 59 8.251 5.279 6.718 1.00 0.89 O ATOM 931 CB TYR A 59 6.614 6.261 4.800 1.00 0.73 C ATOM 932 CG TYR A 59 5.605 7.305 4.464 1.00 0.67 C ATOM 933 CD1 TYR A 59 4.941 7.991 5.455 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.366 7.602 3.144 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.020 8.954 5.118 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.459 8.570 2.783 1.00 0.70 C ATOM 937 CZ TYR A 59 3.808 9.243 3.790 1.00 0.74 C ATOM 938 OH TYR A 59 2.805 10.193 3.504 1.00 0.86 O ATOM 0 H TYR A 59 8.431 6.988 3.232 1.00 0.72 H new ATOM 0 HA TYR A 59 7.614 7.896 5.849 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.815 5.615 3.945 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.265 5.619 5.609 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.143 7.774 6.493 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.901 7.065 2.375 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.470 9.477 5.886 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.265 8.794 1.745 1.00 0.70 H new ATOM 0 HH TYR A 59 3.161 11.096 3.642 1.00 0.86 H new ATOM 948 N ASN A 60 9.975 5.824 5.423 1.00 0.74 N ATOM 949 CA ASN A 60 10.930 4.888 5.927 1.00 0.79 C ATOM 950 C ASN A 60 10.339 3.524 6.030 1.00 0.75 C ATOM 951 O ASN A 60 10.528 2.887 7.065 1.00 0.86 O ATOM 952 CB ASN A 60 11.730 5.340 7.162 1.00 0.95 C ATOM 953 CG ASN A 60 12.478 6.643 6.925 1.00 1.25 C ATOM 954 OD1 ASN A 60 12.208 7.734 7.427 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.476 6.592 6.001 1.00 1.83 N ATOM 0 H ASN A 60 10.329 6.328 4.610 1.00 0.74 H new ATOM 0 HA ASN A 60 11.719 4.840 5.176 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.051 5.463 8.006 1.00 0.95 H new ATOM 0 HB3 ASN A 60 12.441 4.561 7.436 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.976 7.443 5.743 1.00 1.83 H new ATOM 0 HD22 ASN A 60 13.724 5.703 5.567 1.00 1.83 H new ATOM 962 N ILE A 61 9.720 3.023 4.947 1.00 0.67 N ATOM 963 CA ILE A 61 9.108 1.731 4.898 1.00 0.65 C ATOM 964 C ILE A 61 10.155 0.832 4.336 1.00 0.66 C ATOM 965 O ILE A 61 10.602 0.955 3.197 1.00 0.75 O ATOM 966 CB ILE A 61 7.815 1.729 4.137 1.00 0.63 C ATOM 967 CG1 ILE A 61 6.718 2.469 4.922 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.447 0.269 3.826 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.473 2.670 4.058 1.00 0.82 C ATOM 0 H ILE A 61 9.642 3.538 4.070 1.00 0.67 H new ATOM 0 HA ILE A 61 8.797 1.385 5.884 1.00 0.65 H new ATOM 0 HB ILE A 61 7.920 2.269 3.196 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.458 1.901 5.815 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.094 3.436 5.257 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.509 0.240 3.272 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.236 -0.185 3.227 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.335 -0.284 4.758 1.00 0.72 H new ATOM 0 HD11 ILE A 61 4.711 3.195 4.634 1.00 0.82 H new ATOM 0 HD12 ILE A 61 5.732 3.258 3.178 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.087 1.700 3.745 1.00 0.82 H new ATOM 981 N GLN A 62 10.730 -0.042 5.182 1.00 0.67 N ATOM 982 CA GLN A 62 11.747 -0.926 4.699 1.00 0.70 C ATOM 983 C GLN A 62 11.166 -2.119 4.021 1.00 0.62 C ATOM 984 O GLN A 62 9.976 -2.292 3.761 1.00 0.64 O ATOM 985 CB GLN A 62 12.599 -1.352 5.906 1.00 0.85 C ATOM 986 CG GLN A 62 13.498 -0.253 6.475 1.00 1.27 C ATOM 987 CD GLN A 62 14.389 -0.552 7.672 1.00 1.57 C ATOM 988 OE1 GLN A 62 15.222 -1.455 7.617 1.00 2.08 O ATOM 989 NE2 GLN A 62 14.148 0.174 8.796 1.00 2.16 N ATOM 0 H GLN A 62 10.501 -0.137 6.171 1.00 0.67 H new ATOM 0 HA GLN A 62 12.356 -0.413 3.955 1.00 0.70 H new ATOM 0 HB2 GLN A 62 11.935 -1.704 6.696 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.222 -2.197 5.613 1.00 0.85 H new ATOM 0 HG2 GLN A 62 14.143 0.091 5.667 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.856 0.584 6.748 1.00 1.27 H new ATOM 0 HE21 GLN A 62 13.445 0.913 8.785 1.00 2.16 H new ATOM 0 HE22 GLN A 62 14.671 -0.020 9.650 1.00 2.16 H new ATOM 998 N LYS A 63 11.950 -3.145 3.646 1.00 0.64 N ATOM 999 CA LYS A 63 11.438 -4.409 3.217 1.00 0.62 C ATOM 1000 C LYS A 63 10.829 -5.160 4.351 1.00 0.59 C ATOM 1001 O LYS A 63 10.976 -4.862 5.535 1.00 0.66 O ATOM 1002 CB LYS A 63 12.653 -5.225 2.745 1.00 0.74 C ATOM 1003 CG LYS A 63 13.761 -5.680 3.699 1.00 0.89 C ATOM 1004 CD LYS A 63 14.875 -6.509 3.057 1.00 1.11 C ATOM 1005 CE LYS A 63 15.768 -7.360 3.964 1.00 1.47 C ATOM 1006 NZ LYS A 63 16.971 -7.871 3.272 1.00 2.12 N ATOM 0 H LYS A 63 12.969 -3.094 3.641 1.00 0.64 H new ATOM 0 HA LYS A 63 10.682 -4.255 2.447 1.00 0.62 H new ATOM 0 HB2 LYS A 63 12.259 -6.125 2.273 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.136 -4.640 1.963 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.206 -4.798 4.160 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.310 -6.265 4.500 1.00 0.89 H new ATOM 0 HD2 LYS A 63 14.414 -7.174 2.327 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.520 -5.826 2.504 1.00 1.11 H new ATOM 0 HE2 LYS A 63 16.075 -6.765 4.824 1.00 1.47 H new ATOM 0 HE3 LYS A 63 15.191 -8.201 4.348 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 17.537 -8.439 3.934 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 16.683 -8.462 2.466 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.540 -7.071 2.928 1.00 2.12 H new ATOM 1020 N GLU A 64 10.065 -6.202 3.977 1.00 0.57 N ATOM 1021 CA GLU A 64 9.415 -7.119 4.862 1.00 0.58 C ATOM 1022 C GLU A 64 8.397 -6.419 5.695 1.00 0.56 C ATOM 1023 O GLU A 64 7.913 -6.879 6.728 1.00 0.70 O ATOM 1024 CB GLU A 64 10.495 -7.858 5.670 1.00 0.72 C ATOM 1025 CG GLU A 64 11.233 -8.883 4.806 1.00 0.96 C ATOM 1026 CD GLU A 64 12.471 -9.530 5.411 1.00 1.18 C ATOM 1027 OE1 GLU A 64 13.279 -8.903 6.147 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.743 -10.676 4.961 1.00 1.69 O ATOM 0 H GLU A 64 9.891 -6.417 2.995 1.00 0.57 H new ATOM 0 HA GLU A 64 8.851 -7.869 4.307 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.208 -7.138 6.072 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.035 -8.360 6.521 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.531 -9.674 4.544 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.525 -8.395 3.876 1.00 0.96 H new ATOM 1035 N SER A 65 7.942 -5.270 5.165 1.00 0.51 N ATOM 1036 CA SER A 65 7.112 -4.318 5.837 1.00 0.51 C ATOM 1037 C SER A 65 5.710 -4.566 5.399 1.00 0.43 C ATOM 1038 O SER A 65 5.389 -4.671 4.216 1.00 0.50 O ATOM 1039 CB SER A 65 7.315 -2.829 5.511 1.00 0.65 C ATOM 1040 OG SER A 65 8.560 -2.370 6.019 1.00 1.04 O ATOM 0 H SER A 65 8.167 -4.989 4.211 1.00 0.51 H new ATOM 0 HA SER A 65 7.359 -4.465 6.888 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.279 -2.679 4.432 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.503 -2.243 5.941 1.00 0.65 H new ATOM 0 HG SER A 65 9.085 -1.976 5.291 1.00 1.04 H new ATOM 1046 N THR A 66 4.829 -4.766 6.395 1.00 0.45 N ATOM 1047 CA THR A 66 3.449 -5.057 6.155 1.00 0.45 C ATOM 1048 C THR A 66 2.630 -3.812 6.167 1.00 0.43 C ATOM 1049 O THR A 66 2.343 -3.228 7.209 1.00 0.58 O ATOM 1050 CB THR A 66 3.061 -6.084 7.176 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.695 -7.346 7.033 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.552 -6.350 7.043 1.00 0.78 C ATOM 0 H THR A 66 5.078 -4.725 7.383 1.00 0.45 H new ATOM 0 HA THR A 66 3.268 -5.467 5.162 1.00 0.45 H new ATOM 0 HB THR A 66 3.366 -5.667 8.136 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.385 -7.950 7.740 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.248 -7.095 7.778 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.003 -5.425 7.216 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.335 -6.719 6.041 1.00 0.78 H new ATOM 1060 N LEU A 67 2.035 -3.402 5.033 1.00 0.38 N ATOM 1061 CA LEU A 67 1.217 -2.250 4.803 1.00 0.38 C ATOM 1062 C LEU A 67 -0.238 -2.567 4.758 1.00 0.37 C ATOM 1063 O LEU A 67 -0.662 -3.532 4.125 1.00 0.50 O ATOM 1064 CB LEU A 67 1.514 -1.644 3.421 1.00 0.46 C ATOM 1065 CG LEU A 67 2.895 -0.981 3.286 1.00 0.65 C ATOM 1066 CD1 LEU A 67 3.857 -2.052 2.744 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.961 0.334 2.492 1.00 1.31 C ATOM 0 H LEU A 67 2.142 -3.945 4.176 1.00 0.38 H new ATOM 0 HA LEU A 67 1.445 -1.578 5.630 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.430 -2.430 2.670 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.748 -0.903 3.194 1.00 0.46 H new ATOM 0 HG LEU A 67 3.187 -0.635 4.278 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.853 -1.623 2.632 1.00 1.40 H new ATOM 0 HD12 LEU A 67 3.899 -2.890 3.440 1.00 1.40 H new ATOM 0 HD13 LEU A 67 3.502 -2.403 1.775 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.989 0.696 2.472 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.618 0.161 1.472 1.00 1.31 H new ATOM 0 HD23 LEU A 67 2.323 1.079 2.968 1.00 1.31 H new ATOM 1079 N HIS A 68 -1.061 -1.828 5.524 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.447 -2.108 5.735 1.00 0.37 C ATOM 1081 C HIS A 68 -3.298 -1.501 4.674 1.00 0.35 C ATOM 1082 O HIS A 68 -3.555 -0.308 4.515 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.966 -1.595 7.089 1.00 0.49 C ATOM 1084 CG HIS A 68 -2.058 -1.937 8.232 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -1.861 -1.256 9.416 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.384 -3.112 8.361 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -1.157 -2.090 10.229 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.787 -3.191 9.602 1.00 1.51 N ATOM 0 H HIS A 68 -0.744 -0.995 6.020 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.517 -3.195 5.711 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -3.087 -0.513 7.039 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.953 -2.017 7.277 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -1.325 -3.875 7.599 1.00 1.48 H new ATOM 0 HE1 HIS A 68 -0.929 -1.877 11.263 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.190 -3.938 9.958 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.897 -2.369 3.838 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.712 -1.955 2.739 1.00 0.38 C ATOM 1098 C LEU A 69 -6.111 -1.783 3.224 1.00 0.41 C ATOM 1099 O LEU A 69 -6.734 -2.723 3.716 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.584 -2.926 1.553 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.392 -2.613 0.282 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.024 -1.225 -0.267 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.107 -3.764 -0.699 1.00 1.14 C ATOM 0 H LEU A 69 -3.813 -3.381 3.929 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.372 -0.994 2.353 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.531 -2.980 1.276 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.874 -3.918 1.899 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.464 -2.558 0.472 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.607 -1.023 -1.166 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.242 -0.467 0.485 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -3.962 -1.200 -0.510 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -5.656 -3.597 -1.626 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.039 -3.804 -0.913 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.424 -4.708 -0.255 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.526 -0.505 3.236 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.779 0.014 3.690 1.00 0.56 C ATOM 1117 C VAL A 70 -8.604 0.398 2.510 1.00 0.55 C ATOM 1118 O VAL A 70 -8.156 1.148 1.645 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.608 1.142 4.664 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -8.900 1.941 4.899 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.004 0.682 6.002 1.00 0.97 C ATOM 0 H VAL A 70 -5.920 0.240 2.892 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.304 -0.764 4.244 1.00 0.56 H new ATOM 0 HB VAL A 70 -6.895 1.816 4.190 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.708 2.742 5.613 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.239 2.370 3.956 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.670 1.279 5.295 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.902 1.538 6.669 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.658 -0.060 6.461 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.023 0.241 5.826 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.794 -0.215 2.375 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.730 -0.001 1.316 1.00 0.84 C ATOM 1133 C LEU A 71 -11.886 0.735 1.904 1.00 0.85 C ATOM 1134 O LEU A 71 -12.694 0.180 2.646 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.208 -1.330 0.706 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.088 -2.216 0.137 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.369 -3.639 -0.376 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.296 -1.444 -0.931 1.00 2.78 C ATOM 0 H LEU A 71 -10.122 -0.905 3.051 1.00 0.73 H new ATOM 0 HA LEU A 71 -10.261 0.565 0.512 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.745 -1.892 1.470 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.921 -1.113 -0.090 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.537 -2.430 1.053 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -9.442 -4.087 -0.733 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -10.776 -4.244 0.434 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -11.089 -3.596 -1.193 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.505 -2.080 -1.328 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.966 -1.151 -1.739 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.855 -0.553 -0.484 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.941 2.039 1.580 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.911 2.983 2.043 1.00 1.10 C ATOM 1152 C ARG A 72 -13.973 3.193 1.020 1.00 1.35 C ATOM 1153 O ARG A 72 -13.773 3.602 -0.123 1.00 1.56 O ATOM 1154 CB ARG A 72 -12.225 4.303 2.435 1.00 1.34 C ATOM 1155 CG ARG A 72 -13.113 5.449 2.922 1.00 1.65 C ATOM 1156 CD ARG A 72 -13.750 5.179 4.287 1.00 1.99 C ATOM 1157 NE ARG A 72 -14.058 6.559 4.758 1.00 2.54 N ATOM 1158 CZ ARG A 72 -13.820 7.077 5.998 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -13.503 6.354 7.112 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -14.015 8.416 6.172 1.00 3.75 N ATOM 0 H ARG A 72 -11.260 2.463 0.950 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.395 2.583 2.934 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -11.500 4.084 3.219 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.663 4.658 1.571 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -12.519 6.361 2.979 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -13.900 5.627 2.189 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -14.647 4.565 4.205 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -13.068 4.660 4.961 1.00 1.99 H new ATOM 0 HE ARG A 72 -14.494 7.184 4.080 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -13.427 5.338 7.056 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -13.342 6.830 8.000 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -14.328 8.992 5.390 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -13.848 8.841 7.084 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.256 2.969 1.358 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.398 3.161 0.520 1.00 1.93 C ATOM 1176 C LEU A 73 -16.807 4.594 0.466 1.00 2.13 C ATOM 1177 O LEU A 73 -16.623 5.377 1.397 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.551 2.190 0.829 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.220 0.708 1.069 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.472 -0.116 1.414 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -16.575 0.142 -0.208 1.00 3.14 C ATOM 0 H LEU A 73 -15.512 2.629 2.285 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.095 2.897 -0.493 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -18.068 2.561 1.714 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -18.258 2.241 0.001 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.540 0.641 1.918 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.190 -1.156 1.575 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -18.930 0.280 2.320 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -19.185 -0.057 0.591 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -16.332 -0.910 -0.058 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -17.272 0.238 -1.041 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -15.663 0.696 -0.432 1.00 3.14 H new ATOM 1193 N ARG A 74 -17.293 5.086 -0.687 1.00 2.32 N ATOM 1194 CA ARG A 74 -17.744 6.427 -0.893 1.00 2.55 C ATOM 1195 C ARG A 74 -18.953 6.406 -1.763 1.00 2.58 C ATOM 1196 O ARG A 74 -20.071 6.587 -1.285 1.00 3.08 O ATOM 1197 CB ARG A 74 -16.603 7.351 -1.353 1.00 3.29 C ATOM 1198 CG ARG A 74 -17.136 8.767 -1.579 1.00 4.01 C ATOM 1199 CD ARG A 74 -15.999 9.769 -1.784 1.00 4.67 C ATOM 1200 NE ARG A 74 -16.449 11.188 -1.856 1.00 5.36 N ATOM 1201 CZ ARG A 74 -15.720 12.278 -1.479 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -14.431 12.222 -1.033 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -16.293 13.515 -1.560 1.00 6.80 N ATOM 0 H ARG A 74 -17.376 4.512 -1.526 1.00 2.32 H new ATOM 0 HA ARG A 74 -18.057 6.875 0.050 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -15.812 7.367 -0.603 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -16.162 6.968 -2.274 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -17.791 8.775 -2.450 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -17.740 9.070 -0.724 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -15.285 9.666 -0.967 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -15.469 9.519 -2.703 1.00 4.67 H new ATOM 0 HE ARG A 74 -17.386 11.360 -2.220 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -13.953 11.323 -0.965 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -13.946 13.079 -0.767 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -17.250 13.612 -1.898 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -15.764 14.341 -1.283 1.00 6.80 H new ATOM 1217 N GLY A 75 -18.753 6.329 -3.091 1.00 2.73 N ATOM 1218 CA GLY A 75 -19.788 6.621 -4.035 1.00 3.22 C ATOM 1219 C GLY A 75 -19.727 8.047 -4.462 1.00 3.16 C ATOM 1220 O GLY A 75 -19.368 8.350 -5.598 1.00 3.57 O ATOM 0 H GLY A 75 -17.865 6.062 -3.515 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -19.687 5.972 -4.905 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -20.761 6.411 -3.591 1.00 3.22 H new ATOM 1224 N GLY A 76 -20.188 8.986 -3.616 1.00 3.14 N ATOM 1225 CA GLY A 76 -20.176 10.376 -3.949 1.00 3.37 C ATOM 1226 C GLY A 76 -19.790 11.131 -2.686 1.00 3.48 C ATOM 1227 O GLY A 76 -20.372 10.695 -1.657 1.00 3.87 O ATOM 1228 OXT GLY A 76 -19.055 12.152 -2.606 1.00 3.70 O ATOM 0 H GLY A 76 -20.572 8.779 -2.694 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -19.464 10.575 -4.750 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -21.155 10.696 -4.306 1.00 3.37 H new TER 1232 GLY A 76