USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 390 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 Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 0:sc= -0.685 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -5:sc= 0.886 USER MOD Single : A 25 MET CE :methyl 160:sc= -10.3! (180deg=-12.3!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.563 K(o=-0.56,f=-1.4) USER MOD Single : A 36 SER OG : rot -94:sc= 1.01 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0661 USER MOD Single : A 38 ASN : amide:sc= -0.0883 K(o=-0.088,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.04 K(o=-2,f=-0.39) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 142:sc= 0.407 (180deg=0.0427) USER MOD Single : A 60 LYS NZ :NH3+ -152:sc= -0.111 (180deg=-0.187) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 7 -2.007 13.380 -4.276 1.00 0.00 N ATOM 2 CA GLU A 7 -1.660 12.790 -5.568 1.00 0.00 C ATOM 3 C GLU A 7 -1.803 11.269 -5.545 1.00 0.00 C ATOM 4 O GLU A 7 -0.986 10.548 -6.118 1.00 0.00 O ATOM 5 CB GLU A 7 -0.234 13.181 -5.973 1.00 0.00 C ATOM 6 CG GLU A 7 0.853 12.541 -5.119 1.00 0.00 C ATOM 7 CD GLU A 7 1.240 13.396 -3.929 1.00 0.00 C ATOM 8 OE1 GLU A 7 0.987 14.618 -3.968 1.00 0.00 O ATOM 9 OE2 GLU A 7 1.795 12.842 -2.956 1.00 0.00 O ATOM 0 HA GLU A 7 -2.358 13.183 -6.307 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.074 12.902 -7.014 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.136 14.265 -5.915 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.507 11.569 -4.766 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.735 12.362 -5.734 1.00 0.00 H new ATOM 14 N LEU A 8 -2.847 10.790 -4.874 1.00 0.00 N ATOM 15 CA LEU A 8 -3.099 9.354 -4.771 1.00 0.00 C ATOM 16 C LEU A 8 -1.901 8.632 -4.173 1.00 0.00 C ATOM 17 O LEU A 8 -1.048 9.246 -3.532 1.00 0.00 O ATOM 18 CB LEU A 8 -3.416 8.762 -6.147 1.00 0.00 C ATOM 19 CG LEU A 8 -4.132 9.697 -7.111 1.00 0.00 C ATOM 20 CD1 LEU A 8 -4.008 9.189 -8.539 1.00 0.00 C ATOM 21 CD2 LEU A 8 -5.596 9.843 -6.720 1.00 0.00 C ATOM 0 H LEU A 8 -3.532 11.374 -4.394 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.958 9.216 -4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.483 8.438 -6.608 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.029 7.872 -6.008 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.661 10.678 -7.055 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.526 9.870 -9.214 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.955 9.135 -8.816 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.454 8.197 -8.612 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.094 10.515 -7.419 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.079 8.866 -6.748 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.664 10.253 -5.712 1.00 0.00 H new ATOM 32 N VAL A 9 -1.843 7.321 -4.393 1.00 0.00 N ATOM 33 CA VAL A 9 -0.751 6.508 -3.882 1.00 0.00 C ATOM 34 C VAL A 9 -0.381 5.394 -4.860 1.00 0.00 C ATOM 35 O VAL A 9 0.794 5.072 -5.029 1.00 0.00 O ATOM 36 CB VAL A 9 -1.107 5.880 -2.521 1.00 0.00 C ATOM 37 CG1 VAL A 9 0.105 5.187 -1.917 1.00 0.00 C ATOM 38 CG2 VAL A 9 -1.654 6.936 -1.573 1.00 0.00 C ATOM 0 H VAL A 9 -2.543 6.801 -4.923 1.00 0.00 H new ATOM 0 HA VAL A 9 0.103 7.174 -3.757 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.882 5.130 -2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.167 4.750 -0.956 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.447 4.400 -2.590 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.905 5.913 -1.772 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -1.900 6.474 -0.617 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.903 7.711 -1.419 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.552 7.381 -2.003 1.00 0.00 H new ATOM 48 N LEU A 10 -1.392 4.804 -5.494 1.00 0.00 N ATOM 49 CA LEU A 10 -1.173 3.720 -6.448 1.00 0.00 C ATOM 50 C LEU A 10 -0.661 2.476 -5.735 1.00 0.00 C ATOM 51 O LEU A 10 -0.128 2.557 -4.628 1.00 0.00 O ATOM 52 CB LEU A 10 -0.177 4.134 -7.536 1.00 0.00 C ATOM 53 CG LEU A 10 -0.230 5.604 -7.953 1.00 0.00 C ATOM 54 CD1 LEU A 10 0.714 5.858 -9.117 1.00 0.00 C ATOM 55 CD2 LEU A 10 -1.651 6.002 -8.321 1.00 0.00 C ATOM 0 H LEU A 10 -2.371 5.059 -5.364 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.130 3.496 -6.919 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.831 3.910 -7.186 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.352 3.518 -8.418 1.00 0.00 H new ATOM 0 HG LEU A 10 0.090 6.215 -7.109 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.665 6.909 -9.403 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.733 5.610 -8.820 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.422 5.238 -9.964 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.670 7.051 -8.615 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.998 5.386 -9.151 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.304 5.854 -7.461 1.00 0.00 H new ATOM 66 N ALA A 11 -0.820 1.325 -6.379 1.00 0.00 N ATOM 67 CA ALA A 11 -0.368 0.061 -5.810 1.00 0.00 C ATOM 68 C ALA A 11 0.850 -0.469 -6.559 1.00 0.00 C ATOM 69 O ALA A 11 1.643 -1.234 -6.010 1.00 0.00 O ATOM 70 CB ALA A 11 -1.494 -0.959 -5.837 1.00 0.00 C ATOM 0 H ALA A 11 -1.259 1.241 -7.296 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.077 0.236 -4.774 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.144 -1.899 -5.410 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.336 -0.587 -5.254 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.810 -1.125 -6.867 1.00 0.00 H new ATOM 76 N LEU A 12 0.992 -0.056 -7.818 1.00 0.00 N ATOM 77 CA LEU A 12 2.114 -0.487 -8.649 1.00 0.00 C ATOM 78 C LEU A 12 2.233 -2.008 -8.661 1.00 0.00 C ATOM 79 O LEU A 12 3.309 -2.562 -8.432 1.00 0.00 O ATOM 80 CB LEU A 12 3.416 0.141 -8.147 1.00 0.00 C ATOM 81 CG LEU A 12 3.613 1.609 -8.527 1.00 0.00 C ATOM 82 CD1 LEU A 12 4.947 2.122 -8.009 1.00 0.00 C ATOM 83 CD2 LEU A 12 3.523 1.784 -10.035 1.00 0.00 C ATOM 0 H LEU A 12 0.343 0.577 -8.285 1.00 0.00 H new ATOM 0 HA LEU A 12 1.929 -0.152 -9.670 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.448 0.055 -7.061 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.254 -0.436 -8.538 1.00 0.00 H new ATOM 0 HG LEU A 12 2.819 2.194 -8.063 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.068 3.168 -8.290 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.975 2.032 -6.923 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.756 1.534 -8.442 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.665 2.835 -10.289 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.296 1.186 -10.517 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.543 1.457 -10.381 1.00 0.00 H new ATOM 94 N TYR A 13 1.114 -2.677 -8.932 1.00 0.00 N ATOM 95 CA TYR A 13 1.075 -4.136 -8.978 1.00 0.00 C ATOM 96 C TYR A 13 1.099 -4.730 -7.574 1.00 0.00 C ATOM 97 O TYR A 13 1.635 -4.130 -6.641 1.00 0.00 O ATOM 98 CB TYR A 13 2.248 -4.683 -9.797 1.00 0.00 C ATOM 99 CG TYR A 13 1.938 -5.978 -10.511 1.00 0.00 C ATOM 100 CD1 TYR A 13 2.081 -7.201 -9.868 1.00 0.00 C ATOM 101 CD2 TYR A 13 1.498 -5.979 -11.830 1.00 0.00 C ATOM 102 CE1 TYR A 13 1.797 -8.388 -10.517 1.00 0.00 C ATOM 103 CE2 TYR A 13 1.212 -7.161 -12.486 1.00 0.00 C ATOM 104 CZ TYR A 13 1.364 -8.362 -11.825 1.00 0.00 C ATOM 105 OH TYR A 13 1.079 -9.542 -12.476 1.00 0.00 O ATOM 0 H TYR A 13 0.218 -2.228 -9.124 1.00 0.00 H new ATOM 0 HA TYR A 13 0.142 -4.427 -9.460 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.546 -3.935 -10.532 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.101 -4.838 -9.136 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.420 -7.225 -8.843 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.378 -5.040 -12.350 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.914 -9.330 -10.002 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.871 -7.145 -13.511 1.00 0.00 H new ATOM 0 HH TYR A 13 0.785 -9.348 -13.391 1.00 0.00 H new ATOM 114 N ASP A 14 0.516 -5.917 -7.435 1.00 0.00 N ATOM 115 CA ASP A 14 0.463 -6.612 -6.152 1.00 0.00 C ATOM 116 C ASP A 14 1.818 -6.588 -5.450 1.00 0.00 C ATOM 117 O ASP A 14 2.861 -6.458 -6.091 1.00 0.00 O ATOM 118 CB ASP A 14 0.014 -8.064 -6.350 1.00 0.00 C ATOM 119 CG ASP A 14 -1.240 -8.188 -7.197 1.00 0.00 C ATOM 120 OD1 ASP A 14 -1.381 -7.417 -8.169 1.00 0.00 O ATOM 121 OD2 ASP A 14 -2.075 -9.063 -6.892 1.00 0.00 O ATOM 0 H ASP A 14 0.070 -6.421 -8.201 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.260 -6.090 -5.525 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.820 -8.627 -6.820 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.166 -8.519 -5.376 1.00 0.00 H new ATOM 125 N TYR A 15 1.788 -6.714 -4.125 1.00 0.00 N ATOM 126 CA TYR A 15 3.004 -6.708 -3.321 1.00 0.00 C ATOM 127 C TYR A 15 3.799 -7.997 -3.530 1.00 0.00 C ATOM 128 O TYR A 15 4.903 -7.975 -4.073 1.00 0.00 O ATOM 129 CB TYR A 15 2.658 -6.535 -1.838 1.00 0.00 C ATOM 130 CG TYR A 15 3.816 -6.805 -0.901 1.00 0.00 C ATOM 131 CD1 TYR A 15 4.922 -5.964 -0.874 1.00 0.00 C ATOM 132 CD2 TYR A 15 3.803 -7.901 -0.048 1.00 0.00 C ATOM 133 CE1 TYR A 15 5.983 -6.210 -0.023 1.00 0.00 C ATOM 134 CE2 TYR A 15 4.860 -8.151 0.807 1.00 0.00 C ATOM 135 CZ TYR A 15 5.948 -7.303 0.815 1.00 0.00 C ATOM 136 OH TYR A 15 7.002 -7.550 1.664 1.00 0.00 O ATOM 0 H TYR A 15 0.929 -6.822 -3.585 1.00 0.00 H new ATOM 0 HA TYR A 15 3.621 -5.868 -3.640 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.301 -5.518 -1.675 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.836 -7.205 -1.586 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.953 -5.105 -1.528 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.954 -8.568 -0.053 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.836 -5.548 -0.015 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.834 -9.006 1.466 1.00 0.00 H new ATOM 0 HH TYR A 15 7.687 -6.859 1.545 1.00 0.00 H new ATOM 145 N GLN A 16 3.232 -9.118 -3.089 1.00 0.00 N ATOM 146 CA GLN A 16 3.895 -10.411 -3.226 1.00 0.00 C ATOM 147 C GLN A 16 3.017 -11.549 -2.701 1.00 0.00 C ATOM 148 O GLN A 16 3.048 -12.658 -3.232 1.00 0.00 O ATOM 149 CB GLN A 16 5.230 -10.397 -2.480 1.00 0.00 C ATOM 150 CG GLN A 16 5.931 -11.745 -2.461 1.00 0.00 C ATOM 151 CD GLN A 16 7.441 -11.616 -2.416 1.00 0.00 C ATOM 152 OE1 GLN A 16 7.976 -10.650 -1.876 1.00 0.00 O ATOM 153 NE2 GLN A 16 8.135 -12.594 -2.987 1.00 0.00 N ATOM 0 H GLN A 16 2.319 -9.156 -2.636 1.00 0.00 H new ATOM 0 HA GLN A 16 4.073 -10.585 -4.287 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.888 -9.661 -2.943 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.060 -10.071 -1.454 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.593 -12.314 -1.595 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.645 -12.312 -3.347 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.648 -13.377 -3.424 1.00 0.00 H new ATOM 0 HE22 GLN A 16 9.154 -12.562 -2.989 1.00 0.00 H new ATOM 160 N GLU A 17 2.247 -11.264 -1.650 1.00 0.00 N ATOM 161 CA GLU A 17 1.359 -12.255 -1.032 1.00 0.00 C ATOM 162 C GLU A 17 2.132 -13.143 -0.062 1.00 0.00 C ATOM 163 O GLU A 17 3.358 -13.215 -0.114 1.00 0.00 O ATOM 164 CB GLU A 17 0.660 -13.125 -2.085 1.00 0.00 C ATOM 165 CG GLU A 17 0.024 -12.337 -3.220 1.00 0.00 C ATOM 166 CD GLU A 17 -0.555 -13.233 -4.297 1.00 0.00 C ATOM 167 OE1 GLU A 17 -0.951 -14.371 -3.973 1.00 0.00 O ATOM 168 OE2 GLU A 17 -0.612 -12.794 -5.465 1.00 0.00 O ATOM 0 H GLU A 17 2.219 -10.347 -1.204 1.00 0.00 H new ATOM 0 HA GLU A 17 0.595 -11.704 -0.483 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.385 -13.823 -2.504 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.110 -13.721 -1.595 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.765 -11.701 -2.819 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.771 -11.678 -3.663 1.00 0.00 H new ATOM 173 N LYS A 18 1.402 -13.814 0.824 1.00 0.00 N ATOM 174 CA LYS A 18 2.020 -14.694 1.808 1.00 0.00 C ATOM 175 C LYS A 18 1.891 -16.157 1.392 1.00 0.00 C ATOM 176 O LYS A 18 2.882 -16.804 1.055 1.00 0.00 O ATOM 177 CB LYS A 18 1.385 -14.483 3.184 1.00 0.00 C ATOM 178 CG LYS A 18 2.269 -14.930 4.337 1.00 0.00 C ATOM 179 CD LYS A 18 3.300 -13.870 4.690 1.00 0.00 C ATOM 180 CE LYS A 18 4.640 -14.155 4.032 1.00 0.00 C ATOM 181 NZ LYS A 18 5.782 -13.759 4.901 1.00 0.00 N ATOM 0 H LYS A 18 0.385 -13.765 0.880 1.00 0.00 H new ATOM 0 HA LYS A 18 3.080 -14.445 1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.148 -13.426 3.307 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.442 -15.028 3.227 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.651 -15.143 5.209 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.776 -15.858 4.070 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.939 -12.891 4.374 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.426 -13.830 5.772 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.712 -15.218 3.801 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.701 -13.618 3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.677 -13.970 4.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.729 -12.740 5.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.739 -14.290 5.794 1.00 0.00 H new ATOM 191 N SER A 19 0.664 -16.675 1.419 1.00 0.00 N ATOM 192 CA SER A 19 0.412 -18.064 1.047 1.00 0.00 C ATOM 193 C SER A 19 -1.050 -18.445 1.280 1.00 0.00 C ATOM 194 O SER A 19 -1.757 -18.819 0.344 1.00 0.00 O ATOM 195 CB SER A 19 1.331 -19.006 1.834 1.00 0.00 C ATOM 196 OG SER A 19 0.807 -20.322 1.871 1.00 0.00 O ATOM 0 H SER A 19 -0.169 -16.154 1.694 1.00 0.00 H new ATOM 0 HA SER A 19 0.625 -18.166 -0.017 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.320 -19.019 1.377 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.454 -18.632 2.850 1.00 0.00 H new ATOM 0 HG SER A 19 1.414 -20.902 2.378 1.00 0.00 H new ATOM 201 N PRO A 20 -1.527 -18.364 2.539 1.00 0.00 N ATOM 202 CA PRO A 20 -2.911 -18.712 2.886 1.00 0.00 C ATOM 203 C PRO A 20 -3.933 -17.995 2.008 1.00 0.00 C ATOM 204 O PRO A 20 -4.513 -18.596 1.103 1.00 0.00 O ATOM 205 CB PRO A 20 -3.049 -18.271 4.353 1.00 0.00 C ATOM 206 CG PRO A 20 -1.842 -17.440 4.640 1.00 0.00 C ATOM 207 CD PRO A 20 -0.766 -17.938 3.721 1.00 0.00 C ATOM 0 HA PRO A 20 -3.107 -19.773 2.734 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -3.964 -17.698 4.505 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.098 -19.133 5.018 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -2.046 -16.384 4.465 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.540 -17.538 5.683 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.045 -17.157 3.479 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -0.206 -18.763 4.162 1.00 0.00 H new ATOM 212 N ARG A 21 -4.155 -16.712 2.278 1.00 0.00 N ATOM 213 CA ARG A 21 -5.115 -15.928 1.508 1.00 0.00 C ATOM 214 C ARG A 21 -4.420 -15.160 0.387 1.00 0.00 C ATOM 215 O ARG A 21 -4.401 -15.606 -0.762 1.00 0.00 O ATOM 216 CB ARG A 21 -5.872 -14.963 2.425 1.00 0.00 C ATOM 217 CG ARG A 21 -7.343 -15.314 2.592 1.00 0.00 C ATOM 218 CD ARG A 21 -7.752 -15.340 4.057 1.00 0.00 C ATOM 219 NE ARG A 21 -8.958 -16.134 4.273 1.00 0.00 N ATOM 220 CZ ARG A 21 -9.010 -17.458 4.136 1.00 0.00 C ATOM 221 NH1 ARG A 21 -7.925 -18.137 3.783 1.00 0.00 N ATOM 222 NH2 ARG A 21 -10.147 -18.103 4.353 1.00 0.00 N ATOM 0 H ARG A 21 -3.685 -16.195 3.021 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.829 -16.616 1.056 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.395 -14.955 3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.791 -13.953 2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.954 -14.587 2.056 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.538 -16.287 2.142 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.937 -15.749 4.654 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -7.922 -14.321 4.404 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.811 -15.646 4.545 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.047 -17.645 3.616 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.969 -19.151 3.679 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.983 -17.586 4.625 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -10.186 -19.117 4.248 1.00 0.00 H new ATOM 233 N GLU A 22 -3.848 -14.006 0.720 1.00 0.00 N ATOM 234 CA GLU A 22 -3.155 -13.185 -0.267 1.00 0.00 C ATOM 235 C GLU A 22 -2.550 -11.942 0.381 1.00 0.00 C ATOM 236 O GLU A 22 -1.339 -11.873 0.599 1.00 0.00 O ATOM 237 CB GLU A 22 -4.113 -12.780 -1.390 1.00 0.00 C ATOM 238 CG GLU A 22 -3.454 -11.951 -2.481 1.00 0.00 C ATOM 239 CD GLU A 22 -4.447 -11.084 -3.232 1.00 0.00 C ATOM 240 OE1 GLU A 22 -5.261 -11.642 -3.999 1.00 0.00 O ATOM 241 OE2 GLU A 22 -4.411 -9.849 -3.054 1.00 0.00 O ATOM 0 H GLU A 22 -3.851 -13.619 1.664 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.344 -13.779 -0.690 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.539 -13.679 -1.835 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.941 -12.213 -0.964 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.686 -11.317 -2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.952 -12.615 -3.184 1.00 0.00 H new ATOM 246 N VAL A 23 -3.395 -10.961 0.687 1.00 0.00 N ATOM 247 CA VAL A 23 -2.935 -9.724 1.307 1.00 0.00 C ATOM 248 C VAL A 23 -1.918 -9.014 0.421 1.00 0.00 C ATOM 249 O VAL A 23 -0.712 -9.097 0.656 1.00 0.00 O ATOM 250 CB VAL A 23 -2.301 -9.991 2.686 1.00 0.00 C ATOM 251 CG1 VAL A 23 -1.955 -8.684 3.380 1.00 0.00 C ATOM 252 CG2 VAL A 23 -3.231 -10.834 3.547 1.00 0.00 C ATOM 0 H VAL A 23 -4.400 -10.999 0.516 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.810 -9.087 1.435 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.376 -10.549 2.538 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.509 -8.895 4.352 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.247 -8.124 2.769 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.861 -8.094 3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.767 -11.012 4.517 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.174 -10.306 3.688 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.419 -11.788 3.054 1.00 0.00 H new ATOM 262 N THR A 24 -2.409 -8.320 -0.604 1.00 0.00 N ATOM 263 CA THR A 24 -1.537 -7.601 -1.531 1.00 0.00 C ATOM 264 C THR A 24 -2.292 -6.501 -2.269 1.00 0.00 C ATOM 265 O THR A 24 -3.501 -6.341 -2.104 1.00 0.00 O ATOM 266 CB THR A 24 -0.930 -8.575 -2.542 1.00 0.00 C ATOM 267 OG1 THR A 24 -1.941 -9.316 -3.203 1.00 0.00 O ATOM 268 CG2 THR A 24 0.028 -9.562 -1.918 1.00 0.00 C ATOM 0 H THR A 24 -3.404 -8.240 -0.813 1.00 0.00 H new ATOM 0 HA THR A 24 -0.743 -7.136 -0.947 1.00 0.00 H new ATOM 0 HB THR A 24 -0.379 -7.951 -3.245 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.813 -9.099 -2.813 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.423 -10.223 -2.689 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.850 -9.023 -1.447 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.496 -10.153 -1.167 1.00 0.00 H new ATOM 276 N MET A 25 -1.563 -5.754 -3.091 1.00 0.00 N ATOM 277 CA MET A 25 -2.147 -4.671 -3.872 1.00 0.00 C ATOM 278 C MET A 25 -2.426 -5.137 -5.300 1.00 0.00 C ATOM 279 O MET A 25 -2.479 -6.337 -5.565 1.00 0.00 O ATOM 280 CB MET A 25 -1.214 -3.453 -3.890 1.00 0.00 C ATOM 281 CG MET A 25 -0.332 -3.324 -2.657 1.00 0.00 C ATOM 282 SD MET A 25 -1.243 -2.766 -1.205 1.00 0.00 S ATOM 283 CE MET A 25 -0.184 -1.439 -0.632 1.00 0.00 C ATOM 0 H MET A 25 -0.561 -5.880 -3.234 1.00 0.00 H new ATOM 0 HA MET A 25 -3.088 -4.381 -3.404 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.578 -3.510 -4.773 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.816 -2.550 -3.988 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.129 -4.288 -2.443 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.476 -2.623 -2.865 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.753 -0.774 0.018 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.656 -1.857 -0.077 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.191 -0.877 -1.488 1.00 0.00 H new ATOM 291 N LYS A 26 -2.595 -4.189 -6.219 1.00 0.00 N ATOM 292 CA LYS A 26 -2.856 -4.524 -7.615 1.00 0.00 C ATOM 293 C LYS A 26 -2.258 -3.478 -8.553 1.00 0.00 C ATOM 294 O LYS A 26 -1.734 -2.458 -8.108 1.00 0.00 O ATOM 295 CB LYS A 26 -4.360 -4.651 -7.860 1.00 0.00 C ATOM 296 CG LYS A 26 -4.967 -5.923 -7.284 1.00 0.00 C ATOM 297 CD LYS A 26 -4.223 -7.165 -7.754 1.00 0.00 C ATOM 298 CE LYS A 26 -5.179 -8.214 -8.299 1.00 0.00 C ATOM 299 NZ LYS A 26 -5.417 -8.043 -9.758 1.00 0.00 N ATOM 0 H LYS A 26 -2.556 -3.189 -6.023 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.380 -5.482 -7.825 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.865 -3.788 -7.425 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.548 -4.622 -8.933 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.945 -5.876 -6.195 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.014 -5.993 -7.579 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.505 -6.890 -8.526 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.654 -7.585 -6.925 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.773 -9.208 -8.111 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.128 -8.152 -7.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.074 -8.777 -10.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.828 -7.104 -9.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.515 -8.128 -10.269 1.00 0.00 H new ATOM 309 N LYS A 27 -2.335 -3.743 -9.855 1.00 0.00 N ATOM 310 CA LYS A 27 -1.799 -2.827 -10.857 1.00 0.00 C ATOM 311 C LYS A 27 -2.424 -1.439 -10.736 1.00 0.00 C ATOM 312 O LYS A 27 -3.553 -1.216 -11.173 1.00 0.00 O ATOM 313 CB LYS A 27 -2.040 -3.382 -12.263 1.00 0.00 C ATOM 314 CG LYS A 27 -1.657 -4.844 -12.415 1.00 0.00 C ATOM 315 CD LYS A 27 -1.236 -5.165 -13.840 1.00 0.00 C ATOM 316 CE LYS A 27 -2.353 -4.873 -14.829 1.00 0.00 C ATOM 317 NZ LYS A 27 -3.442 -5.885 -14.753 1.00 0.00 N ATOM 0 H LYS A 27 -2.763 -4.585 -10.240 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.727 -2.734 -10.682 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.094 -3.263 -12.515 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.472 -2.790 -12.980 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.841 -5.080 -11.732 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.501 -5.473 -12.133 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.355 -4.579 -14.101 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.952 -6.215 -13.909 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.763 -3.883 -14.631 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.946 -4.853 -15.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.184 -5.649 -15.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.056 -6.827 -14.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.848 -5.887 -13.796 1.00 0.00 H new ATOM 327 N GLY A 28 -1.678 -0.510 -10.141 1.00 0.00 N ATOM 328 CA GLY A 28 -2.166 0.851 -9.973 1.00 0.00 C ATOM 329 C GLY A 28 -3.595 0.911 -9.466 1.00 0.00 C ATOM 330 O GLY A 28 -4.366 1.781 -9.871 1.00 0.00 O ATOM 0 H GLY A 28 -0.742 -0.676 -9.771 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.517 1.380 -9.276 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.103 1.374 -10.927 1.00 0.00 H new ATOM 334 N ASP A 29 -3.948 -0.011 -8.577 1.00 0.00 N ATOM 335 CA ASP A 29 -5.295 -0.051 -8.015 1.00 0.00 C ATOM 336 C ASP A 29 -5.393 0.789 -6.740 1.00 0.00 C ATOM 337 O ASP A 29 -6.346 0.659 -5.973 1.00 0.00 O ATOM 338 CB ASP A 29 -5.701 -1.495 -7.717 1.00 0.00 C ATOM 339 CG ASP A 29 -7.179 -1.630 -7.410 1.00 0.00 C ATOM 340 OD1 ASP A 29 -7.973 -0.834 -7.957 1.00 0.00 O ATOM 341 OD2 ASP A 29 -7.545 -2.529 -6.623 1.00 0.00 O ATOM 0 H ASP A 29 -3.323 -0.739 -8.230 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.976 0.371 -8.754 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.452 -2.123 -8.572 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.122 -1.865 -6.871 1.00 0.00 H new ATOM 345 N ILE A 30 -4.402 1.651 -6.522 1.00 0.00 N ATOM 346 CA ILE A 30 -4.378 2.513 -5.342 1.00 0.00 C ATOM 347 C ILE A 30 -4.504 1.701 -4.058 1.00 0.00 C ATOM 348 O ILE A 30 -4.690 0.484 -4.094 1.00 0.00 O ATOM 349 CB ILE A 30 -5.496 3.577 -5.381 1.00 0.00 C ATOM 350 CG1 ILE A 30 -5.825 3.967 -6.825 1.00 0.00 C ATOM 351 CG2 ILE A 30 -5.081 4.802 -4.577 1.00 0.00 C ATOM 352 CD1 ILE A 30 -4.630 4.480 -7.598 1.00 0.00 C ATOM 0 H ILE A 30 -3.605 1.771 -7.147 1.00 0.00 H new ATOM 0 HA ILE A 30 -3.413 3.021 -5.353 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.394 3.152 -4.933 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.238 3.101 -7.342 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.600 4.733 -6.819 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -5.877 5.546 -4.611 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.898 4.513 -3.542 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.170 5.225 -5.002 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.936 4.737 -8.612 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.230 5.365 -7.104 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.862 3.707 -7.636 1.00 0.00 H new ATOM 363 N LEU A 31 -4.387 2.384 -2.923 1.00 0.00 N ATOM 364 CA LEU A 31 -4.471 1.737 -1.620 1.00 0.00 C ATOM 365 C LEU A 31 -4.355 2.772 -0.504 1.00 0.00 C ATOM 366 O LEU A 31 -4.379 3.976 -0.759 1.00 0.00 O ATOM 367 CB LEU A 31 -3.362 0.689 -1.485 1.00 0.00 C ATOM 368 CG LEU A 31 -1.924 1.230 -1.502 1.00 0.00 C ATOM 369 CD1 LEU A 31 -1.788 2.412 -2.456 1.00 0.00 C ATOM 370 CD2 LEU A 31 -1.490 1.627 -0.102 1.00 0.00 C ATOM 0 H LEU A 31 -4.233 3.391 -2.881 1.00 0.00 H new ATOM 0 HA LEU A 31 -5.439 1.243 -1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.514 0.145 -0.553 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.468 -0.032 -2.296 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.271 0.434 -1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.759 2.772 -2.445 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.052 2.097 -3.466 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.456 3.213 -2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.469 2.008 -0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.155 2.402 0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.533 0.757 0.553 1.00 0.00 H new ATOM 381 N THR A 32 -4.227 2.302 0.736 1.00 0.00 N ATOM 382 CA THR A 32 -4.106 3.198 1.885 1.00 0.00 C ATOM 383 C THR A 32 -2.825 2.922 2.666 1.00 0.00 C ATOM 384 O THR A 32 -2.204 1.872 2.517 1.00 0.00 O ATOM 385 CB THR A 32 -5.315 3.055 2.808 1.00 0.00 C ATOM 386 OG1 THR A 32 -6.514 3.348 2.112 1.00 0.00 O ATOM 387 CG2 THR A 32 -5.249 3.966 4.014 1.00 0.00 C ATOM 0 H THR A 32 -4.204 1.310 0.970 1.00 0.00 H new ATOM 0 HA THR A 32 -4.066 4.219 1.505 1.00 0.00 H new ATOM 0 HB THR A 32 -5.302 2.020 3.150 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.277 3.249 2.719 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.135 3.818 4.631 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.358 3.733 4.597 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.206 5.004 3.684 1.00 0.00 H new ATOM 395 N LEU A 33 -2.438 3.879 3.502 1.00 0.00 N ATOM 396 CA LEU A 33 -1.231 3.751 4.307 1.00 0.00 C ATOM 397 C LEU A 33 -1.555 3.845 5.795 1.00 0.00 C ATOM 398 O LEU A 33 -1.313 2.906 6.553 1.00 0.00 O ATOM 399 CB LEU A 33 -0.228 4.837 3.919 1.00 0.00 C ATOM 400 CG LEU A 33 0.013 4.989 2.415 1.00 0.00 C ATOM 401 CD1 LEU A 33 0.376 3.651 1.793 1.00 0.00 C ATOM 402 CD2 LEU A 33 -1.208 5.584 1.730 1.00 0.00 C ATOM 0 H LEU A 33 -2.945 4.754 3.639 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.793 2.772 4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.578 5.791 4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.724 4.621 4.404 1.00 0.00 H new ATOM 0 HG LEU A 33 0.850 5.672 2.272 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.543 3.780 0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.284 3.268 2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.439 2.944 1.950 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.014 5.683 0.662 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -2.066 4.930 1.884 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.420 6.566 2.153 1.00 0.00 H new ATOM 413 N LEU A 34 -2.105 4.984 6.205 1.00 0.00 N ATOM 414 CA LEU A 34 -2.463 5.201 7.602 1.00 0.00 C ATOM 415 C LEU A 34 -1.229 5.141 8.496 1.00 0.00 C ATOM 416 O LEU A 34 -0.583 4.099 8.609 1.00 0.00 O ATOM 417 CB LEU A 34 -3.489 4.160 8.056 1.00 0.00 C ATOM 418 CG LEU A 34 -4.498 4.656 9.092 1.00 0.00 C ATOM 419 CD1 LEU A 34 -5.800 3.878 8.983 1.00 0.00 C ATOM 420 CD2 LEU A 34 -3.921 4.539 10.495 1.00 0.00 C ATOM 0 H LEU A 34 -2.312 5.771 5.590 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.903 6.195 7.688 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.034 3.804 7.182 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.957 3.304 8.470 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.709 5.707 8.893 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.506 4.244 9.728 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.221 4.012 7.987 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.607 2.819 9.156 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.652 4.896 11.220 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.682 3.496 10.704 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.015 5.140 10.567 1.00 0.00 H new ATOM 431 N ASN A 35 -0.908 6.264 9.129 1.00 0.00 N ATOM 432 CA ASN A 35 0.249 6.338 10.014 1.00 0.00 C ATOM 433 C ASN A 35 1.535 6.035 9.255 1.00 0.00 C ATOM 434 O ASN A 35 1.983 4.889 9.205 1.00 0.00 O ATOM 435 CB ASN A 35 0.088 5.364 11.181 1.00 0.00 C ATOM 436 CG ASN A 35 -0.995 5.794 12.151 1.00 0.00 C ATOM 437 OD1 ASN A 35 -1.234 6.986 12.343 1.00 0.00 O ATOM 438 ND2 ASN A 35 -1.656 4.822 12.768 1.00 0.00 N ATOM 0 H ASN A 35 -1.432 7.135 9.046 1.00 0.00 H new ATOM 0 HA ASN A 35 0.312 7.354 10.405 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.149 4.373 10.793 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.035 5.280 11.713 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -2.396 5.050 13.432 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.424 3.847 12.578 1.00 0.00 H new ATOM 444 N SER A 36 2.128 7.070 8.663 1.00 0.00 N ATOM 445 CA SER A 36 3.367 6.916 7.903 1.00 0.00 C ATOM 446 C SER A 36 4.041 8.267 7.686 1.00 0.00 C ATOM 447 O SER A 36 3.433 9.317 7.895 1.00 0.00 O ATOM 448 CB SER A 36 3.083 6.252 6.554 1.00 0.00 C ATOM 449 OG SER A 36 2.918 4.853 6.701 1.00 0.00 O ATOM 0 H SER A 36 1.770 8.025 8.695 1.00 0.00 H new ATOM 0 HA SER A 36 4.041 6.281 8.478 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.184 6.684 6.115 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.903 6.455 5.865 1.00 0.00 H new ATOM 0 HG SER A 36 3.775 4.404 6.543 1.00 0.00 H new ATOM 454 N THR A 37 5.303 8.232 7.265 1.00 0.00 N ATOM 455 CA THR A 37 6.066 9.453 7.017 1.00 0.00 C ATOM 456 C THR A 37 7.032 9.267 5.852 1.00 0.00 C ATOM 457 O THR A 37 6.895 9.907 4.810 1.00 0.00 O ATOM 458 CB THR A 37 6.837 9.862 8.274 1.00 0.00 C ATOM 459 OG1 THR A 37 6.032 9.704 9.428 1.00 0.00 O ATOM 460 CG2 THR A 37 7.316 11.296 8.242 1.00 0.00 C ATOM 0 H THR A 37 5.820 7.370 7.088 1.00 0.00 H new ATOM 0 HA THR A 37 5.362 10.243 6.757 1.00 0.00 H new ATOM 0 HB THR A 37 7.707 9.206 8.306 1.00 0.00 H new ATOM 0 HG1 THR A 37 6.542 9.969 10.222 1.00 0.00 H new ATOM 0 HG21 THR A 37 7.855 11.520 9.163 1.00 0.00 H new ATOM 0 HG22 THR A 37 7.980 11.439 7.389 1.00 0.00 H new ATOM 0 HG23 THR A 37 6.459 11.964 8.151 1.00 0.00 H new ATOM 468 N ASN A 38 8.010 8.385 6.037 1.00 0.00 N ATOM 469 CA ASN A 38 9.000 8.116 5.000 1.00 0.00 C ATOM 470 C ASN A 38 9.370 6.635 4.971 1.00 0.00 C ATOM 471 O ASN A 38 9.376 6.008 3.913 1.00 0.00 O ATOM 472 CB ASN A 38 10.252 8.962 5.228 1.00 0.00 C ATOM 473 CG ASN A 38 10.760 8.872 6.654 1.00 0.00 C ATOM 474 OD1 ASN A 38 10.138 8.241 7.509 1.00 0.00 O ATOM 475 ND2 ASN A 38 11.898 9.505 6.918 1.00 0.00 N ATOM 0 H ASN A 38 8.138 7.846 6.893 1.00 0.00 H new ATOM 0 HA ASN A 38 8.562 8.381 4.038 1.00 0.00 H new ATOM 0 HB2 ASN A 38 11.036 8.636 4.545 1.00 0.00 H new ATOM 0 HB3 ASN A 38 10.032 10.002 4.989 1.00 0.00 H new ATOM 0 HD21 ASN A 38 12.289 9.480 7.860 1.00 0.00 H new ATOM 0 HD22 ASN A 38 12.381 10.016 6.179 1.00 0.00 H new ATOM 481 N LYS A 39 9.680 6.085 6.141 1.00 0.00 N ATOM 482 CA LYS A 39 10.053 4.679 6.249 1.00 0.00 C ATOM 483 C LYS A 39 9.144 3.950 7.233 1.00 0.00 C ATOM 484 O LYS A 39 9.404 3.928 8.436 1.00 0.00 O ATOM 485 CB LYS A 39 11.512 4.549 6.691 1.00 0.00 C ATOM 486 CG LYS A 39 12.276 3.462 5.954 1.00 0.00 C ATOM 487 CD LYS A 39 11.812 2.077 6.368 1.00 0.00 C ATOM 488 CE LYS A 39 11.783 1.122 5.186 1.00 0.00 C ATOM 489 NZ LYS A 39 13.148 0.850 4.658 1.00 0.00 N ATOM 0 H LYS A 39 9.680 6.591 7.027 1.00 0.00 H new ATOM 0 HA LYS A 39 9.937 4.221 5.267 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.016 5.503 6.538 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.542 4.341 7.761 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.141 3.586 4.879 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.342 3.565 6.155 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.477 1.685 7.138 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.817 2.142 6.809 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.317 0.184 5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.165 1.544 4.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.085 0.195 3.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.583 1.741 4.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.731 0.424 5.406 1.00 0.00 H new ATOM 499 N ASP A 40 8.076 3.353 6.713 1.00 0.00 N ATOM 500 CA ASP A 40 7.128 2.619 7.545 1.00 0.00 C ATOM 501 C ASP A 40 6.031 1.987 6.693 1.00 0.00 C ATOM 502 O ASP A 40 5.867 2.330 5.522 1.00 0.00 O ATOM 503 CB ASP A 40 6.507 3.551 8.587 1.00 0.00 C ATOM 504 CG ASP A 40 6.015 4.851 7.981 1.00 0.00 C ATOM 505 OD1 ASP A 40 5.406 4.807 6.893 1.00 0.00 O ATOM 506 OD2 ASP A 40 6.241 5.915 8.597 1.00 0.00 O ATOM 0 H ASP A 40 7.845 3.363 5.720 1.00 0.00 H new ATOM 0 HA ASP A 40 7.670 1.823 8.055 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.675 3.043 9.075 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.244 3.770 9.360 1.00 0.00 H new ATOM 510 N TRP A 41 5.285 1.063 7.289 1.00 0.00 N ATOM 511 CA TRP A 41 4.203 0.384 6.586 1.00 0.00 C ATOM 512 C TRP A 41 2.948 0.321 7.451 1.00 0.00 C ATOM 513 O TRP A 41 1.850 0.634 6.991 1.00 0.00 O ATOM 514 CB TRP A 41 4.635 -1.028 6.185 1.00 0.00 C ATOM 515 CG TRP A 41 4.979 -1.901 7.354 1.00 0.00 C ATOM 516 CD1 TRP A 41 4.254 -2.956 7.830 1.00 0.00 C ATOM 517 CD2 TRP A 41 6.131 -1.791 8.196 1.00 0.00 C ATOM 518 NE1 TRP A 41 4.888 -3.509 8.916 1.00 0.00 N ATOM 519 CE2 TRP A 41 6.042 -2.812 9.161 1.00 0.00 C ATOM 520 CE3 TRP A 41 7.231 -0.928 8.227 1.00 0.00 C ATOM 521 CZ2 TRP A 41 7.010 -2.993 10.146 1.00 0.00 C ATOM 522 CZ3 TRP A 41 8.192 -1.110 9.207 1.00 0.00 C ATOM 523 CH2 TRP A 41 8.076 -2.135 10.152 1.00 0.00 C ATOM 0 H TRP A 41 5.410 0.767 8.257 1.00 0.00 H new ATOM 0 HA TRP A 41 3.972 0.954 5.686 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.833 -1.497 5.615 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.499 -0.961 5.524 1.00 0.00 H new ATOM 0 HD1 TRP A 41 3.320 -3.304 7.414 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.554 -4.309 9.453 1.00 0.00 H new ATOM 0 HE3 TRP A 41 7.329 -0.135 7.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 6.922 -3.782 10.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 9.046 -0.449 9.242 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.844 -2.252 10.902 1.00 0.00 H new ATOM 533 N TRP A 42 3.120 -0.086 8.705 1.00 0.00 N ATOM 534 CA TRP A 42 2.002 -0.191 9.638 1.00 0.00 C ATOM 535 C TRP A 42 0.977 -1.214 9.151 1.00 0.00 C ATOM 536 O TRP A 42 0.971 -2.360 9.599 1.00 0.00 O ATOM 537 CB TRP A 42 1.337 1.176 9.825 1.00 0.00 C ATOM 538 CG TRP A 42 1.784 1.888 11.065 1.00 0.00 C ATOM 539 CD1 TRP A 42 0.989 2.393 12.054 1.00 0.00 C ATOM 540 CD2 TRP A 42 3.134 2.177 11.449 1.00 0.00 C ATOM 541 NE1 TRP A 42 1.762 2.977 13.028 1.00 0.00 N ATOM 542 CE2 TRP A 42 3.082 2.858 12.680 1.00 0.00 C ATOM 543 CE3 TRP A 42 4.382 1.926 10.871 1.00 0.00 C ATOM 544 CZ2 TRP A 42 4.229 3.289 13.343 1.00 0.00 C ATOM 545 CZ3 TRP A 42 5.519 2.354 11.529 1.00 0.00 C ATOM 546 CH2 TRP A 42 5.435 3.029 12.753 1.00 0.00 C ATOM 0 H TRP A 42 4.023 -0.349 9.099 1.00 0.00 H new ATOM 0 HA TRP A 42 2.392 -0.530 10.598 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.554 1.800 8.958 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.256 1.044 9.860 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.090 2.341 12.068 1.00 0.00 H new ATOM 0 HE1 TRP A 42 1.410 3.426 13.873 1.00 0.00 H new ATOM 0 HE3 TRP A 42 4.456 1.407 9.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 4.168 3.809 14.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 6.488 2.165 11.092 1.00 0.00 H new ATOM 0 HH2 TRP A 42 6.343 3.351 13.242 1.00 0.00 H new ATOM 556 N LYS A 43 0.114 -0.793 8.230 1.00 0.00 N ATOM 557 CA LYS A 43 -0.912 -1.674 7.683 1.00 0.00 C ATOM 558 C LYS A 43 -1.735 -0.953 6.620 1.00 0.00 C ATOM 559 O LYS A 43 -2.606 -0.143 6.938 1.00 0.00 O ATOM 560 CB LYS A 43 -1.830 -2.177 8.800 1.00 0.00 C ATOM 561 CG LYS A 43 -2.559 -1.065 9.536 1.00 0.00 C ATOM 562 CD LYS A 43 -2.721 -1.387 11.013 1.00 0.00 C ATOM 563 CE LYS A 43 -3.253 -0.193 11.789 1.00 0.00 C ATOM 564 NZ LYS A 43 -2.630 -0.084 13.136 1.00 0.00 N ATOM 0 H LYS A 43 0.105 0.153 7.847 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.416 -2.526 7.218 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.564 -2.862 8.375 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.238 -2.748 9.516 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.008 -0.131 9.424 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.540 -0.912 9.086 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -3.401 -2.231 11.130 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.760 -1.693 11.427 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.062 0.720 11.226 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.334 -0.282 11.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.019 0.742 13.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.834 -0.945 13.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.601 0.026 13.035 1.00 0.00 H new ATOM 574 N VAL A 44 -1.457 -1.256 5.355 1.00 0.00 N ATOM 575 CA VAL A 44 -2.172 -0.642 4.241 1.00 0.00 C ATOM 576 C VAL A 44 -3.686 -0.717 4.456 1.00 0.00 C ATOM 577 O VAL A 44 -4.407 0.245 4.198 1.00 0.00 O ATOM 578 CB VAL A 44 -1.798 -1.319 2.903 1.00 0.00 C ATOM 579 CG1 VAL A 44 -2.839 -1.041 1.827 1.00 0.00 C ATOM 580 CG2 VAL A 44 -0.420 -0.859 2.450 1.00 0.00 C ATOM 0 H VAL A 44 -0.740 -1.925 5.076 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.875 0.406 4.197 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.775 -2.397 3.065 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.544 -1.532 0.900 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.807 -1.425 2.149 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.912 0.034 1.661 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.167 -1.342 1.506 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -0.424 0.222 2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.319 -1.127 3.205 1.00 0.00 H new ATOM 590 N GLU A 45 -4.152 -1.864 4.936 1.00 0.00 N ATOM 591 CA GLU A 45 -5.575 -2.064 5.193 1.00 0.00 C ATOM 592 C GLU A 45 -6.400 -1.857 3.926 1.00 0.00 C ATOM 593 O GLU A 45 -7.475 -1.258 3.965 1.00 0.00 O ATOM 594 CB GLU A 45 -6.054 -1.109 6.289 1.00 0.00 C ATOM 595 CG GLU A 45 -7.464 -1.399 6.776 1.00 0.00 C ATOM 596 CD GLU A 45 -8.272 -0.137 7.006 1.00 0.00 C ATOM 597 OE1 GLU A 45 -7.665 0.905 7.332 1.00 0.00 O ATOM 598 OE2 GLU A 45 -9.511 -0.190 6.858 1.00 0.00 O ATOM 0 H GLU A 45 -3.566 -2.670 5.155 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.714 -3.093 5.526 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.368 -1.166 7.134 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.012 -0.087 5.913 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.975 -2.025 6.045 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.414 -1.968 7.704 1.00 0.00 H new ATOM 603 N VAL A 46 -5.896 -2.362 2.804 1.00 0.00 N ATOM 604 CA VAL A 46 -6.596 -2.236 1.531 1.00 0.00 C ATOM 605 C VAL A 46 -7.284 -3.544 1.155 1.00 0.00 C ATOM 606 O VAL A 46 -8.257 -3.553 0.400 1.00 0.00 O ATOM 607 CB VAL A 46 -5.643 -1.813 0.393 1.00 0.00 C ATOM 608 CG1 VAL A 46 -4.598 -2.887 0.131 1.00 0.00 C ATOM 609 CG2 VAL A 46 -6.428 -1.503 -0.872 1.00 0.00 C ATOM 0 H VAL A 46 -5.008 -2.861 2.751 1.00 0.00 H new ATOM 0 HA VAL A 46 -7.347 -1.457 1.660 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.122 -0.908 0.704 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.939 -2.565 -0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -4.012 -3.052 1.035 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -5.094 -3.815 -0.155 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -5.740 -1.207 -1.664 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -6.980 -2.390 -1.184 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -7.128 -0.690 -0.676 1.00 0.00 H new ATOM 619 N ASN A 47 -6.775 -4.650 1.691 1.00 0.00 N ATOM 620 CA ASN A 47 -7.342 -5.966 1.420 1.00 0.00 C ATOM 621 C ASN A 47 -8.235 -6.414 2.573 1.00 0.00 C ATOM 622 O ASN A 47 -8.527 -5.635 3.481 1.00 0.00 O ATOM 623 CB ASN A 47 -6.224 -6.987 1.194 1.00 0.00 C ATOM 624 CG ASN A 47 -5.340 -7.157 2.414 1.00 0.00 C ATOM 625 OD1 ASN A 47 -5.519 -8.087 3.200 1.00 0.00 O ATOM 626 ND2 ASN A 47 -4.379 -6.256 2.577 1.00 0.00 N ATOM 0 H ASN A 47 -5.969 -4.660 2.317 1.00 0.00 H new ATOM 0 HA ASN A 47 -7.949 -5.900 0.517 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.663 -7.949 0.930 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.614 -6.672 0.348 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -3.752 -6.318 3.379 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -4.267 -5.501 1.900 1.00 0.00 H new ATOM 632 N ASP A 48 -8.668 -7.669 2.533 1.00 0.00 N ATOM 633 CA ASP A 48 -9.530 -8.212 3.577 1.00 0.00 C ATOM 634 C ASP A 48 -8.783 -9.238 4.426 1.00 0.00 C ATOM 635 O ASP A 48 -9.142 -10.416 4.453 1.00 0.00 O ATOM 636 CB ASP A 48 -10.775 -8.852 2.958 1.00 0.00 C ATOM 637 CG ASP A 48 -11.878 -9.070 3.973 1.00 0.00 C ATOM 638 OD1 ASP A 48 -12.026 -8.224 4.881 1.00 0.00 O ATOM 639 OD2 ASP A 48 -12.596 -10.086 3.861 1.00 0.00 O ATOM 0 H ASP A 48 -8.437 -8.329 1.790 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.836 -7.389 4.223 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.145 -8.216 2.154 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.504 -9.808 2.509 1.00 0.00 H new ATOM 643 N ARG A 49 -7.742 -8.783 5.117 1.00 0.00 N ATOM 644 CA ARG A 49 -6.948 -9.664 5.968 1.00 0.00 C ATOM 645 C ARG A 49 -5.860 -8.884 6.702 1.00 0.00 C ATOM 646 O ARG A 49 -4.847 -8.507 6.112 1.00 0.00 O ATOM 647 CB ARG A 49 -6.314 -10.778 5.134 1.00 0.00 C ATOM 648 CG ARG A 49 -5.929 -12.001 5.949 1.00 0.00 C ATOM 649 CD ARG A 49 -5.386 -13.111 5.065 1.00 0.00 C ATOM 650 NE ARG A 49 -4.953 -14.270 5.843 1.00 0.00 N ATOM 651 CZ ARG A 49 -3.800 -14.329 6.505 1.00 0.00 C ATOM 652 NH1 ARG A 49 -2.963 -13.300 6.487 1.00 0.00 N ATOM 653 NH2 ARG A 49 -3.484 -15.421 7.187 1.00 0.00 N ATOM 0 H ARG A 49 -7.429 -7.812 5.105 1.00 0.00 H new ATOM 0 HA ARG A 49 -7.615 -10.105 6.709 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.012 -11.077 4.352 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.426 -10.388 4.637 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.179 -11.724 6.690 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.799 -12.363 6.497 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.154 -13.418 4.355 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.547 -12.732 4.482 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.571 -15.081 5.881 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.202 -12.458 5.964 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -2.081 -13.351 6.996 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.124 -16.215 7.204 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -2.601 -15.467 7.695 1.00 0.00 H new ATOM 664 N GLN A 50 -6.076 -8.652 7.993 1.00 0.00 N ATOM 665 CA GLN A 50 -5.114 -7.922 8.814 1.00 0.00 C ATOM 666 C GLN A 50 -4.924 -6.495 8.299 1.00 0.00 C ATOM 667 O GLN A 50 -5.520 -5.555 8.823 1.00 0.00 O ATOM 668 CB GLN A 50 -3.774 -8.663 8.844 1.00 0.00 C ATOM 669 CG GLN A 50 -2.688 -7.930 9.618 1.00 0.00 C ATOM 670 CD GLN A 50 -2.914 -7.969 11.116 1.00 0.00 C ATOM 671 OE1 GLN A 50 -2.473 -8.894 11.799 1.00 0.00 O ATOM 672 NE2 GLN A 50 -3.606 -6.961 11.636 1.00 0.00 N ATOM 0 H GLN A 50 -6.909 -8.959 8.494 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.507 -7.864 9.829 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.923 -9.647 9.288 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.434 -8.823 7.821 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.720 -8.375 9.388 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -2.648 -6.892 9.287 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.953 -6.215 11.032 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.791 -6.933 12.639 1.00 0.00 H new ATOM 679 N GLY A 51 -4.088 -6.340 7.271 1.00 0.00 N ATOM 680 CA GLY A 51 -3.836 -5.024 6.709 1.00 0.00 C ATOM 681 C GLY A 51 -2.358 -4.694 6.614 1.00 0.00 C ATOM 682 O GLY A 51 -1.991 -3.626 6.128 1.00 0.00 O ATOM 0 H GLY A 51 -3.583 -7.102 6.819 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.280 -4.968 5.715 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.332 -4.272 7.322 1.00 0.00 H new ATOM 686 N PHE A 52 -1.506 -5.607 7.083 1.00 0.00 N ATOM 687 CA PHE A 52 -0.060 -5.399 7.049 1.00 0.00 C ATOM 688 C PHE A 52 0.392 -4.842 5.698 1.00 0.00 C ATOM 689 O PHE A 52 0.585 -3.636 5.549 1.00 0.00 O ATOM 690 CB PHE A 52 0.671 -6.709 7.351 1.00 0.00 C ATOM 691 CG PHE A 52 1.072 -6.856 8.791 1.00 0.00 C ATOM 692 CD1 PHE A 52 0.181 -6.552 9.806 1.00 0.00 C ATOM 693 CD2 PHE A 52 2.342 -7.297 9.127 1.00 0.00 C ATOM 694 CE1 PHE A 52 0.547 -6.685 11.132 1.00 0.00 C ATOM 695 CE2 PHE A 52 2.715 -7.432 10.452 1.00 0.00 C ATOM 696 CZ PHE A 52 1.816 -7.126 11.455 1.00 0.00 C ATOM 0 H PHE A 52 -1.793 -6.497 7.490 1.00 0.00 H new ATOM 0 HA PHE A 52 0.190 -4.665 7.815 1.00 0.00 H new ATOM 0 HB2 PHE A 52 0.029 -7.545 7.074 1.00 0.00 H new ATOM 0 HB3 PHE A 52 1.562 -6.770 6.726 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.812 -6.207 9.559 1.00 0.00 H new ATOM 0 HD2 PHE A 52 3.048 -7.538 8.346 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.158 -6.445 11.914 1.00 0.00 H new ATOM 0 HE2 PHE A 52 3.708 -7.776 10.702 1.00 0.00 H new ATOM 0 HZ PHE A 52 2.105 -7.231 12.490 1.00 0.00 H new ATOM 705 N VAL A 53 0.559 -5.727 4.717 1.00 0.00 N ATOM 706 CA VAL A 53 0.986 -5.320 3.381 1.00 0.00 C ATOM 707 C VAL A 53 2.214 -4.411 3.443 1.00 0.00 C ATOM 708 O VAL A 53 2.089 -3.186 3.424 1.00 0.00 O ATOM 709 CB VAL A 53 -0.137 -4.581 2.624 1.00 0.00 C ATOM 710 CG1 VAL A 53 0.140 -4.580 1.129 1.00 0.00 C ATOM 711 CG2 VAL A 53 -1.493 -5.207 2.921 1.00 0.00 C ATOM 0 H VAL A 53 0.405 -6.730 4.823 1.00 0.00 H new ATOM 0 HA VAL A 53 1.236 -6.236 2.846 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.160 -3.548 2.970 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -0.662 -4.055 0.611 1.00 0.00 H new ATOM 0 HG12 VAL A 53 1.088 -4.078 0.935 1.00 0.00 H new ATOM 0 HG13 VAL A 53 0.193 -5.607 0.768 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -2.269 -4.669 2.376 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.488 -6.251 2.609 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -1.694 -5.149 3.991 1.00 0.00 H new ATOM 721 N PRO A 54 3.421 -5.001 3.516 1.00 0.00 N ATOM 722 CA PRO A 54 4.672 -4.235 3.578 1.00 0.00 C ATOM 723 C PRO A 54 4.764 -3.192 2.469 1.00 0.00 C ATOM 724 O PRO A 54 4.375 -3.449 1.331 1.00 0.00 O ATOM 725 CB PRO A 54 5.753 -5.302 3.404 1.00 0.00 C ATOM 726 CG PRO A 54 5.122 -6.563 3.885 1.00 0.00 C ATOM 727 CD PRO A 54 3.661 -6.455 3.540 1.00 0.00 C ATOM 0 HA PRO A 54 4.761 -3.672 4.507 1.00 0.00 H new ATOM 0 HB2 PRO A 54 6.062 -5.386 2.362 1.00 0.00 H new ATOM 0 HB3 PRO A 54 6.645 -5.060 3.982 1.00 0.00 H new ATOM 0 HG2 PRO A 54 5.573 -7.432 3.406 1.00 0.00 H new ATOM 0 HG3 PRO A 54 5.261 -6.684 4.959 1.00 0.00 H new ATOM 0 HD2 PRO A 54 3.441 -6.914 2.576 1.00 0.00 H new ATOM 0 HD3 PRO A 54 3.036 -6.953 4.281 1.00 0.00 H new ATOM 732 N ALA A 55 5.278 -2.015 2.809 1.00 0.00 N ATOM 733 CA ALA A 55 5.413 -0.937 1.840 1.00 0.00 C ATOM 734 C ALA A 55 6.731 -1.038 1.077 1.00 0.00 C ATOM 735 O ALA A 55 7.517 -0.091 1.045 1.00 0.00 O ATOM 736 CB ALA A 55 5.300 0.415 2.527 1.00 0.00 C ATOM 0 H ALA A 55 5.607 -1.785 3.747 1.00 0.00 H new ATOM 0 HA ALA A 55 4.601 -1.033 1.120 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.403 1.209 1.787 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.328 0.496 3.013 1.00 0.00 H new ATOM 0 HB3 ALA A 55 6.088 0.510 3.274 1.00 0.00 H new ATOM 742 N ALA A 56 6.958 -2.187 0.448 1.00 0.00 N ATOM 743 CA ALA A 56 8.171 -2.407 -0.331 1.00 0.00 C ATOM 744 C ALA A 56 7.925 -2.088 -1.799 1.00 0.00 C ATOM 745 O ALA A 56 8.438 -2.764 -2.689 1.00 0.00 O ATOM 746 CB ALA A 56 8.650 -3.843 -0.181 1.00 0.00 C ATOM 0 H ALA A 56 6.317 -2.980 0.463 1.00 0.00 H new ATOM 0 HA ALA A 56 8.946 -1.741 0.048 1.00 0.00 H new ATOM 0 HB1 ALA A 56 9.556 -3.988 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.862 -4.048 0.868 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.875 -4.524 -0.534 1.00 0.00 H new ATOM 752 N TYR A 57 7.123 -1.058 -2.041 1.00 0.00 N ATOM 753 CA TYR A 57 6.789 -0.653 -3.396 1.00 0.00 C ATOM 754 C TYR A 57 5.941 0.612 -3.385 1.00 0.00 C ATOM 755 O TYR A 57 5.783 1.256 -2.347 1.00 0.00 O ATOM 756 CB TYR A 57 6.028 -1.777 -4.099 1.00 0.00 C ATOM 757 CG TYR A 57 6.699 -2.268 -5.358 1.00 0.00 C ATOM 758 CD1 TYR A 57 7.283 -1.377 -6.247 1.00 0.00 C ATOM 759 CD2 TYR A 57 6.744 -3.622 -5.656 1.00 0.00 C ATOM 760 CE1 TYR A 57 7.895 -1.821 -7.399 1.00 0.00 C ATOM 761 CE2 TYR A 57 7.355 -4.075 -6.806 1.00 0.00 C ATOM 762 CZ TYR A 57 7.928 -3.172 -7.674 1.00 0.00 C ATOM 763 OH TYR A 57 8.538 -3.621 -8.823 1.00 0.00 O ATOM 0 H TYR A 57 6.692 -0.488 -1.313 1.00 0.00 H new ATOM 0 HA TYR A 57 7.714 -0.447 -3.934 1.00 0.00 H new ATOM 0 HB2 TYR A 57 5.913 -2.613 -3.409 1.00 0.00 H new ATOM 0 HB3 TYR A 57 5.026 -1.427 -4.345 1.00 0.00 H new ATOM 0 HD1 TYR A 57 7.257 -0.319 -6.033 1.00 0.00 H new ATOM 0 HD2 TYR A 57 6.294 -4.332 -4.977 1.00 0.00 H new ATOM 0 HE1 TYR A 57 8.346 -1.116 -8.082 1.00 0.00 H new ATOM 0 HE2 TYR A 57 7.384 -5.132 -7.025 1.00 0.00 H new ATOM 0 HH TYR A 57 8.475 -4.598 -8.866 1.00 0.00 H new ATOM 772 N VAL A 58 5.380 0.949 -4.539 1.00 0.00 N ATOM 773 CA VAL A 58 4.528 2.121 -4.653 1.00 0.00 C ATOM 774 C VAL A 58 5.299 3.405 -4.365 1.00 0.00 C ATOM 775 O VAL A 58 6.329 3.388 -3.691 1.00 0.00 O ATOM 776 CB VAL A 58 3.333 2.013 -3.690 1.00 0.00 C ATOM 777 CG1 VAL A 58 2.397 3.200 -3.847 1.00 0.00 C ATOM 778 CG2 VAL A 58 2.596 0.704 -3.920 1.00 0.00 C ATOM 0 H VAL A 58 5.500 0.427 -5.407 1.00 0.00 H new ATOM 0 HA VAL A 58 4.166 2.161 -5.680 1.00 0.00 H new ATOM 0 HB VAL A 58 3.709 2.025 -2.667 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.561 3.098 -3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.938 4.121 -3.630 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.020 3.233 -4.869 1.00 0.00 H new ATOM 0 HG21 VAL A 58 1.752 0.636 -3.234 1.00 0.00 H new ATOM 0 HG22 VAL A 58 2.233 0.667 -4.947 1.00 0.00 H new ATOM 0 HG23 VAL A 58 3.274 -0.131 -3.744 1.00 0.00 H new ATOM 788 N LYS A 59 4.787 4.519 -4.881 1.00 0.00 N ATOM 789 CA LYS A 59 5.417 5.820 -4.686 1.00 0.00 C ATOM 790 C LYS A 59 5.593 6.124 -3.200 1.00 0.00 C ATOM 791 O LYS A 59 4.621 6.171 -2.447 1.00 0.00 O ATOM 792 CB LYS A 59 4.583 6.919 -5.346 1.00 0.00 C ATOM 793 CG LYS A 59 3.088 6.772 -5.113 1.00 0.00 C ATOM 794 CD LYS A 59 2.343 8.055 -5.444 1.00 0.00 C ATOM 795 CE LYS A 59 2.434 8.386 -6.924 1.00 0.00 C ATOM 796 NZ LYS A 59 1.215 9.087 -7.413 1.00 0.00 N ATOM 0 H LYS A 59 3.934 4.546 -5.440 1.00 0.00 H new ATOM 0 HA LYS A 59 6.402 5.791 -5.152 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.908 7.888 -4.966 1.00 0.00 H new ATOM 0 HB3 LYS A 59 4.777 6.916 -6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.702 5.957 -5.726 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.906 6.502 -4.073 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.296 7.954 -5.156 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.756 8.878 -4.860 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.309 9.011 -7.103 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.577 7.467 -7.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.487 9.817 -8.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.579 8.401 -7.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.726 9.533 -6.611 1.00 0.00 H new ATOM 806 N LYS A 60 6.840 6.327 -2.788 1.00 0.00 N ATOM 807 CA LYS A 60 7.143 6.624 -1.392 1.00 0.00 C ATOM 808 C LYS A 60 6.688 8.034 -1.025 1.00 0.00 C ATOM 809 O LYS A 60 7.396 9.011 -1.272 1.00 0.00 O ATOM 810 CB LYS A 60 8.645 6.479 -1.133 1.00 0.00 C ATOM 811 CG LYS A 60 9.502 7.399 -1.986 1.00 0.00 C ATOM 812 CD LYS A 60 10.832 6.752 -2.341 1.00 0.00 C ATOM 813 CE LYS A 60 10.777 6.077 -3.701 1.00 0.00 C ATOM 814 NZ LYS A 60 10.007 4.803 -3.658 1.00 0.00 N ATOM 0 H LYS A 60 7.656 6.291 -3.399 1.00 0.00 H new ATOM 0 HA LYS A 60 6.602 5.912 -0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.845 6.682 -0.081 1.00 0.00 H new ATOM 0 HB3 LYS A 60 8.939 5.446 -1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 60 8.965 7.654 -2.900 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.681 8.331 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.617 7.508 -2.340 1.00 0.00 H new ATOM 0 HD3 LYS A 60 11.095 6.018 -1.580 1.00 0.00 H new ATOM 0 HE2 LYS A 60 10.320 6.753 -4.424 1.00 0.00 H new ATOM 0 HE3 LYS A 60 11.791 5.877 -4.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 10.360 4.159 -4.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 10.123 4.359 -2.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 9.000 5.000 -3.825 1.00 0.00 H new ATOM 824 N LEU A 61 5.502 8.130 -0.434 1.00 0.00 N ATOM 825 CA LEU A 61 4.951 9.418 -0.031 1.00 0.00 C ATOM 826 C LEU A 61 3.616 9.239 0.686 1.00 0.00 C ATOM 827 O LEU A 61 3.081 8.134 0.755 1.00 0.00 O ATOM 828 CB LEU A 61 4.772 10.324 -1.250 1.00 0.00 C ATOM 829 CG LEU A 61 4.130 9.653 -2.467 1.00 0.00 C ATOM 830 CD1 LEU A 61 2.686 9.279 -2.169 1.00 0.00 C ATOM 831 CD2 LEU A 61 4.207 10.566 -3.680 1.00 0.00 C ATOM 0 H LEU A 61 4.904 7.331 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 61 5.653 9.885 0.659 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.161 11.179 -0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.748 10.713 -1.541 1.00 0.00 H new ATOM 0 HG LEU A 61 4.682 8.740 -2.689 1.00 0.00 H new ATOM 0 HD11 LEU A 61 2.245 8.803 -3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.656 8.588 -1.327 1.00 0.00 H new ATOM 0 HD13 LEU A 61 2.121 10.178 -1.921 1.00 0.00 H new ATOM 0 HD21 LEU A 61 3.746 10.073 -4.536 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.679 11.496 -3.469 1.00 0.00 H new ATOM 0 HD23 LEU A 61 5.251 10.784 -3.906 1.00 0.00 H new ATOM 842 N ASP A 62 3.084 10.336 1.218 1.00 0.00 N ATOM 843 CA ASP A 62 1.811 10.300 1.929 1.00 0.00 C ATOM 844 C ASP A 62 1.890 9.373 3.138 1.00 0.00 C ATOM 845 O ASP A 62 0.888 9.280 3.878 1.00 0.00 O ATOM 846 CB ASP A 62 0.693 9.841 0.992 1.00 0.00 C ATOM 847 CG ASP A 62 -0.673 10.310 1.451 1.00 0.00 C ATOM 848 OD1 ASP A 62 -0.823 10.619 2.652 1.00 0.00 O ATOM 849 OD2 ASP A 62 -1.595 10.367 0.610 1.00 0.00 O ATOM 0 H ASP A 62 3.515 11.259 1.170 1.00 0.00 H new ATOM 0 HA ASP A 62 1.590 11.308 2.280 1.00 0.00 H new ATOM 0 HB2 ASP A 62 0.886 10.219 -0.012 1.00 0.00 H new ATOM 0 HB3 ASP A 62 0.699 8.753 0.929 1.00 0.00 H new TER 853 ASP A 62