USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=30 USER MOD reduce.3.24.130724 removed 454 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 50 TYR OH : rot 180:sc= 0.502 USER MOD Set 1.2: A 55 LYS NZ :NH3+ 165:sc= 0.543 (180deg=0) USER MOD Set 2.1: A 42 ASN : amide:sc= 0.666 K(o=0.67,f=-12!) USER MOD Set 2.2: A 45 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 15 TYR OH : rot -30:sc= 0.629 USER MOD Set 3.2: A 40 TYR OH : rot -8:sc= 0.941 USER MOD Set 4.1: A 33 TYR OH : rot 15:sc= -0.0645 USER MOD Set 4.2: A 38 GLN : amide:sc= 0.258 K(o=0.19,f=-0.31) USER MOD Set 5.1: A 29 THR OG1 : rot 86:sc= 1.23 USER MOD Set 5.2: A 58 TYR OH : rot 150:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0837 (180deg=0) USER MOD Single : A 3 MET CE :methyl 160:sc= -0.129 (180deg=-0.61) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 70:sc= 1.21 USER MOD Single : A 14 THR OG1 : rot -37:sc= 0.913 USER MOD Single : A 16 GLN : amide:sc= -0.798 K(o=-0.8,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -150:sc= -0.955 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 104:sc= 1.23 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot -25:sc= 0.0556 USER MOD Single : A 46 GLN : amide:sc= -1.2! K(o=-1.2!,f=-0.013) USER MOD Single : A 47 GLN : amide:sc= -0.182 K(o=-0.18,f=-3.3!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.131 -11.559 -3.861 1.00 0.00 N ATOM 2 CA GLY A 1 -19.790 -10.281 -3.498 1.00 0.00 C ATOM 3 C GLY A 1 -21.062 -10.504 -2.711 1.00 0.00 C ATOM 4 O GLY A 1 -21.331 -11.619 -2.266 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.148 -11.551 -3.522 1.00 0.00 H new ATOM 0 H2 GLY A 1 -19.643 -12.351 -3.422 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.139 -11.673 -4.895 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.102 -9.672 -2.911 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.018 -9.720 -4.404 1.00 0.00 H new ATOM 10 N ALA A 2 -21.842 -9.446 -2.537 1.00 0.00 N ATOM 11 CA ALA A 2 -23.097 -9.533 -1.808 1.00 0.00 C ATOM 12 C ALA A 2 -24.106 -8.525 -2.347 1.00 0.00 C ATOM 13 O ALA A 2 -24.996 -8.876 -3.124 1.00 0.00 O ATOM 14 CB ALA A 2 -22.865 -9.315 -0.317 1.00 0.00 C ATOM 0 H ALA A 2 -21.626 -8.515 -2.893 1.00 0.00 H new ATOM 0 HA ALA A 2 -23.506 -10.533 -1.950 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -23.815 -9.384 0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -22.183 -10.077 0.060 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -22.431 -8.328 -0.157 1.00 0.00 H new ATOM 20 N MET A 3 -23.955 -7.267 -1.949 1.00 0.00 N ATOM 21 CA MET A 3 -24.855 -6.212 -2.403 1.00 0.00 C ATOM 22 C MET A 3 -24.071 -5.028 -2.959 1.00 0.00 C ATOM 23 O MET A 3 -24.648 -4.094 -3.509 1.00 0.00 O ATOM 24 CB MET A 3 -25.764 -5.746 -1.258 1.00 0.00 C ATOM 25 CG MET A 3 -25.012 -5.152 -0.080 1.00 0.00 C ATOM 26 SD MET A 3 -26.111 -4.555 1.220 1.00 0.00 S ATOM 27 CE MET A 3 -26.971 -6.064 1.662 1.00 0.00 C ATOM 0 H MET A 3 -23.220 -6.953 -1.315 1.00 0.00 H new ATOM 0 HA MET A 3 -25.475 -6.623 -3.200 1.00 0.00 H new ATOM 0 HB2 MET A 3 -26.464 -5.004 -1.642 1.00 0.00 H new ATOM 0 HB3 MET A 3 -26.356 -6.592 -0.909 1.00 0.00 H new ATOM 0 HG2 MET A 3 -24.342 -5.905 0.334 1.00 0.00 H new ATOM 0 HG3 MET A 3 -24.389 -4.329 -0.430 1.00 0.00 H new ATOM 0 HE1 MET A 3 -27.408 -5.956 2.655 1.00 0.00 H new ATOM 0 HE2 MET A 3 -27.761 -6.258 0.937 1.00 0.00 H new ATOM 0 HE3 MET A 3 -26.267 -6.897 1.664 1.00 0.00 H new ATOM 37 N GLY A 4 -22.752 -5.079 -2.829 1.00 0.00 N ATOM 38 CA GLY A 4 -21.919 -3.986 -3.289 1.00 0.00 C ATOM 39 C GLY A 4 -20.552 -4.009 -2.647 1.00 0.00 C ATOM 40 O GLY A 4 -20.132 -3.038 -2.016 1.00 0.00 O ATOM 0 H GLY A 4 -22.244 -5.859 -2.413 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.812 -4.042 -4.372 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.409 -3.038 -3.066 1.00 0.00 H new ATOM 44 N THR A 5 -19.859 -5.124 -2.791 1.00 0.00 N ATOM 45 CA THR A 5 -18.536 -5.276 -2.218 1.00 0.00 C ATOM 46 C THR A 5 -17.510 -5.523 -3.316 1.00 0.00 C ATOM 47 O THR A 5 -17.600 -6.501 -4.059 1.00 0.00 O ATOM 48 CB THR A 5 -18.499 -6.441 -1.218 1.00 0.00 C ATOM 49 OG1 THR A 5 -19.669 -6.409 -0.386 1.00 0.00 O ATOM 50 CG2 THR A 5 -17.255 -6.373 -0.346 1.00 0.00 C ATOM 0 H THR A 5 -20.193 -5.941 -3.303 1.00 0.00 H new ATOM 0 HA THR A 5 -18.293 -4.353 -1.692 1.00 0.00 H new ATOM 0 HB THR A 5 -18.476 -7.372 -1.784 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.640 -7.156 0.248 1.00 0.00 H new ATOM 0 HG21 THR A 5 -17.254 -7.210 0.353 1.00 0.00 H new ATOM 0 HG22 THR A 5 -16.366 -6.425 -0.975 1.00 0.00 H new ATOM 0 HG23 THR A 5 -17.251 -5.436 0.210 1.00 0.00 H new ATOM 58 N LYS A 6 -16.543 -4.632 -3.415 1.00 0.00 N ATOM 59 CA LYS A 6 -15.497 -4.743 -4.419 1.00 0.00 C ATOM 60 C LYS A 6 -14.147 -4.894 -3.742 1.00 0.00 C ATOM 61 O LYS A 6 -13.476 -5.916 -3.884 1.00 0.00 O ATOM 62 CB LYS A 6 -15.488 -3.511 -5.336 1.00 0.00 C ATOM 63 CG LYS A 6 -16.762 -3.329 -6.147 1.00 0.00 C ATOM 64 CD LYS A 6 -17.028 -4.522 -7.053 1.00 0.00 C ATOM 65 CE LYS A 6 -15.940 -4.696 -8.101 1.00 0.00 C ATOM 66 NZ LYS A 6 -16.152 -5.925 -8.914 1.00 0.00 N ATOM 0 H LYS A 6 -16.458 -3.816 -2.808 1.00 0.00 H new ATOM 0 HA LYS A 6 -15.696 -5.624 -5.029 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -15.327 -2.621 -4.728 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -14.643 -3.587 -6.020 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -17.606 -3.189 -5.472 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -16.683 -2.424 -6.750 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -17.098 -5.427 -6.449 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -17.991 -4.394 -7.548 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -15.922 -3.825 -8.756 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -14.967 -4.746 -7.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -15.391 -6.011 -9.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -16.144 -6.758 -8.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -17.069 -5.865 -9.401 1.00 0.00 H new ATOM 80 N TYR A 7 -13.759 -3.870 -3.001 1.00 0.00 N ATOM 81 CA TYR A 7 -12.519 -3.898 -2.247 1.00 0.00 C ATOM 82 C TYR A 7 -12.805 -3.891 -0.757 1.00 0.00 C ATOM 83 O TYR A 7 -13.632 -3.113 -0.274 1.00 0.00 O ATOM 84 CB TYR A 7 -11.629 -2.709 -2.616 1.00 0.00 C ATOM 85 CG TYR A 7 -10.874 -2.889 -3.913 1.00 0.00 C ATOM 86 CD1 TYR A 7 -11.538 -2.893 -5.131 1.00 0.00 C ATOM 87 CD2 TYR A 7 -9.493 -3.055 -3.916 1.00 0.00 C ATOM 88 CE1 TYR A 7 -10.850 -3.060 -6.318 1.00 0.00 C ATOM 89 CE2 TYR A 7 -8.797 -3.221 -5.097 1.00 0.00 C ATOM 90 CZ TYR A 7 -9.479 -3.224 -6.295 1.00 0.00 C ATOM 91 OH TYR A 7 -8.788 -3.389 -7.476 1.00 0.00 O ATOM 0 H TYR A 7 -14.289 -3.004 -2.906 1.00 0.00 H new ATOM 0 HA TYR A 7 -11.990 -4.817 -2.501 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -12.247 -1.814 -2.688 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.914 -2.539 -1.811 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -12.610 -2.764 -5.152 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.956 -3.054 -2.979 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.382 -3.062 -7.258 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -7.725 -3.348 -5.082 1.00 0.00 H new ATOM 0 HH TYR A 7 -7.832 -3.490 -7.284 1.00 0.00 H new ATOM 101 N ALA A 8 -12.138 -4.771 -0.039 1.00 0.00 N ATOM 102 CA ALA A 8 -12.260 -4.823 1.403 1.00 0.00 C ATOM 103 C ALA A 8 -10.946 -4.400 2.041 1.00 0.00 C ATOM 104 O ALA A 8 -9.977 -4.127 1.330 1.00 0.00 O ATOM 105 CB ALA A 8 -12.657 -6.218 1.859 1.00 0.00 C ATOM 0 H ALA A 8 -11.502 -5.464 -0.434 1.00 0.00 H new ATOM 0 HA ALA A 8 -13.044 -4.135 1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -12.743 -6.235 2.945 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -13.615 -6.487 1.415 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -11.898 -6.934 1.544 1.00 0.00 H new ATOM 111 N VAL A 9 -10.919 -4.335 3.366 1.00 0.00 N ATOM 112 CA VAL A 9 -9.705 -3.977 4.092 1.00 0.00 C ATOM 113 C VAL A 9 -8.537 -4.883 3.695 1.00 0.00 C ATOM 114 O VAL A 9 -8.664 -6.110 3.673 1.00 0.00 O ATOM 115 CB VAL A 9 -9.918 -4.031 5.623 1.00 0.00 C ATOM 116 CG1 VAL A 9 -10.881 -2.941 6.067 1.00 0.00 C ATOM 117 CG2 VAL A 9 -10.431 -5.397 6.058 1.00 0.00 C ATOM 0 H VAL A 9 -11.725 -4.526 3.962 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.462 -2.950 3.818 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.953 -3.862 6.101 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.019 -2.995 7.147 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -10.474 -1.965 5.801 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.842 -3.080 5.572 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.571 -5.406 7.139 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -11.382 -5.602 5.567 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -9.707 -6.163 5.780 1.00 0.00 H new ATOM 127 N PRO A 10 -7.395 -4.286 3.330 1.00 0.00 N ATOM 128 CA PRO A 10 -6.217 -5.033 2.925 1.00 0.00 C ATOM 129 C PRO A 10 -5.346 -5.437 4.105 1.00 0.00 C ATOM 130 O PRO A 10 -5.025 -4.620 4.972 1.00 0.00 O ATOM 131 CB PRO A 10 -5.483 -4.050 2.018 1.00 0.00 C ATOM 132 CG PRO A 10 -5.879 -2.689 2.498 1.00 0.00 C ATOM 133 CD PRO A 10 -7.172 -2.834 3.265 1.00 0.00 C ATOM 0 HA PRO A 10 -6.473 -5.975 2.440 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.404 -4.189 2.081 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.763 -4.195 0.975 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.102 -2.266 3.134 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.007 -2.008 1.656 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.095 -2.398 4.261 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.994 -2.328 2.759 1.00 0.00 H new ATOM 141 N ASP A 11 -4.964 -6.704 4.118 1.00 0.00 N ATOM 142 CA ASP A 11 -4.107 -7.239 5.162 1.00 0.00 C ATOM 143 C ASP A 11 -2.662 -7.194 4.696 1.00 0.00 C ATOM 144 O ASP A 11 -2.336 -7.668 3.608 1.00 0.00 O ATOM 145 CB ASP A 11 -4.501 -8.679 5.508 1.00 0.00 C ATOM 146 CG ASP A 11 -3.828 -9.206 6.769 1.00 0.00 C ATOM 147 OD1 ASP A 11 -2.800 -8.638 7.198 1.00 0.00 O ATOM 148 OD2 ASP A 11 -4.323 -10.203 7.331 1.00 0.00 O ATOM 0 H ASP A 11 -5.237 -7.386 3.410 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.224 -6.631 6.059 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.582 -8.731 5.634 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.246 -9.328 4.671 1.00 0.00 H new ATOM 153 N THR A 12 -1.804 -6.631 5.520 1.00 0.00 N ATOM 154 CA THR A 12 -0.409 -6.468 5.168 1.00 0.00 C ATOM 155 C THR A 12 0.379 -7.756 5.399 1.00 0.00 C ATOM 156 O THR A 12 1.558 -7.846 5.057 1.00 0.00 O ATOM 157 CB THR A 12 0.205 -5.310 5.969 1.00 0.00 C ATOM 158 OG1 THR A 12 -0.002 -5.519 7.372 1.00 0.00 O ATOM 159 CG2 THR A 12 -0.429 -3.992 5.545 1.00 0.00 C ATOM 0 H THR A 12 -2.050 -6.276 6.444 1.00 0.00 H new ATOM 0 HA THR A 12 -0.353 -6.234 4.105 1.00 0.00 H new ATOM 0 HB THR A 12 1.276 -5.272 5.770 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.394 -4.777 7.875 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.011 -3.176 6.117 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.251 -3.828 4.482 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.502 -4.028 5.731 1.00 0.00 H new ATOM 167 N SER A 13 -0.289 -8.757 5.961 1.00 0.00 N ATOM 168 CA SER A 13 0.332 -10.050 6.217 1.00 0.00 C ATOM 169 C SER A 13 0.589 -10.806 4.911 1.00 0.00 C ATOM 170 O SER A 13 1.492 -11.637 4.833 1.00 0.00 O ATOM 171 CB SER A 13 -0.565 -10.890 7.129 1.00 0.00 C ATOM 172 OG SER A 13 -0.976 -10.145 8.267 1.00 0.00 O ATOM 0 H SER A 13 -1.266 -8.696 6.249 1.00 0.00 H new ATOM 0 HA SER A 13 1.289 -9.874 6.708 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.441 -11.226 6.574 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.029 -11.783 7.449 1.00 0.00 H new ATOM 0 HG SER A 13 -1.610 -9.451 7.992 1.00 0.00 H new ATOM 178 N THR A 14 -0.201 -10.512 3.886 1.00 0.00 N ATOM 179 CA THR A 14 -0.087 -11.218 2.616 1.00 0.00 C ATOM 180 C THR A 14 0.818 -10.465 1.637 1.00 0.00 C ATOM 181 O THR A 14 0.870 -10.788 0.447 1.00 0.00 O ATOM 182 CB THR A 14 -1.476 -11.455 1.970 1.00 0.00 C ATOM 183 OG1 THR A 14 -1.342 -12.244 0.779 1.00 0.00 O ATOM 184 CG2 THR A 14 -2.161 -10.139 1.630 1.00 0.00 C ATOM 0 H THR A 14 -0.924 -9.793 3.908 1.00 0.00 H new ATOM 0 HA THR A 14 0.364 -12.186 2.833 1.00 0.00 H new ATOM 0 HB THR A 14 -2.091 -11.988 2.695 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.522 -11.988 0.307 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.133 -10.340 1.179 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.298 -9.554 2.540 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.544 -9.578 0.928 1.00 0.00 H new ATOM 192 N TYR A 15 1.538 -9.471 2.136 1.00 0.00 N ATOM 193 CA TYR A 15 2.430 -8.692 1.291 1.00 0.00 C ATOM 194 C TYR A 15 3.792 -9.360 1.189 1.00 0.00 C ATOM 195 O TYR A 15 4.102 -10.285 1.942 1.00 0.00 O ATOM 196 CB TYR A 15 2.592 -7.269 1.828 1.00 0.00 C ATOM 197 CG TYR A 15 1.341 -6.426 1.736 1.00 0.00 C ATOM 198 CD1 TYR A 15 0.224 -6.867 1.036 1.00 0.00 C ATOM 199 CD2 TYR A 15 1.277 -5.189 2.357 1.00 0.00 C ATOM 200 CE1 TYR A 15 -0.919 -6.097 0.959 1.00 0.00 C ATOM 201 CE2 TYR A 15 0.140 -4.413 2.283 1.00 0.00 C ATOM 202 CZ TYR A 15 -0.956 -4.871 1.584 1.00 0.00 C ATOM 203 OH TYR A 15 -2.093 -4.101 1.523 1.00 0.00 O ATOM 0 H TYR A 15 1.522 -9.186 3.115 1.00 0.00 H new ATOM 0 HA TYR A 15 1.984 -8.641 0.298 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.907 -7.320 2.870 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.392 -6.774 1.277 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.251 -7.828 0.544 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.132 -4.827 2.908 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.779 -6.454 0.412 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.108 -3.450 2.771 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.564 -4.280 0.683 1.00 0.00 H new ATOM 213 N GLN A 16 4.590 -8.889 0.245 1.00 0.00 N ATOM 214 CA GLN A 16 5.933 -9.400 0.043 1.00 0.00 C ATOM 215 C GLN A 16 6.947 -8.311 0.352 1.00 0.00 C ATOM 216 O GLN A 16 7.033 -7.318 -0.364 1.00 0.00 O ATOM 217 CB GLN A 16 6.103 -9.881 -1.399 1.00 0.00 C ATOM 218 CG GLN A 16 5.154 -11.003 -1.781 1.00 0.00 C ATOM 219 CD GLN A 16 5.295 -11.410 -3.232 1.00 0.00 C ATOM 220 OE1 GLN A 16 6.092 -12.281 -3.571 1.00 0.00 O ATOM 221 NE2 GLN A 16 4.520 -10.776 -4.098 1.00 0.00 N ATOM 0 H GLN A 16 4.325 -8.144 -0.400 1.00 0.00 H new ATOM 0 HA GLN A 16 6.098 -10.243 0.714 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.948 -9.040 -2.075 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.129 -10.220 -1.542 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.343 -11.867 -1.144 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.128 -10.687 -1.593 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.872 -10.059 -3.773 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.571 -11.005 -5.091 1.00 0.00 H new ATOM 230 N TYR A 17 7.698 -8.485 1.424 1.00 0.00 N ATOM 231 CA TYR A 17 8.660 -7.479 1.840 1.00 0.00 C ATOM 232 C TYR A 17 9.803 -7.388 0.839 1.00 0.00 C ATOM 233 O TYR A 17 10.502 -8.369 0.584 1.00 0.00 O ATOM 234 CB TYR A 17 9.205 -7.795 3.234 1.00 0.00 C ATOM 235 CG TYR A 17 10.113 -6.716 3.788 1.00 0.00 C ATOM 236 CD1 TYR A 17 11.493 -6.888 3.822 1.00 0.00 C ATOM 237 CD2 TYR A 17 9.592 -5.527 4.278 1.00 0.00 C ATOM 238 CE1 TYR A 17 12.323 -5.904 4.332 1.00 0.00 C ATOM 239 CE2 TYR A 17 10.414 -4.540 4.784 1.00 0.00 C ATOM 240 CZ TYR A 17 11.776 -4.732 4.812 1.00 0.00 C ATOM 241 OH TYR A 17 12.596 -3.750 5.329 1.00 0.00 O ATOM 0 H TYR A 17 7.661 -9.311 2.022 1.00 0.00 H new ATOM 0 HA TYR A 17 8.150 -6.517 1.878 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.369 -7.941 3.918 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.754 -8.736 3.196 1.00 0.00 H new ATOM 0 HD1 TYR A 17 11.924 -7.804 3.445 1.00 0.00 H new ATOM 0 HD2 TYR A 17 8.523 -5.371 4.263 1.00 0.00 H new ATOM 0 HE1 TYR A 17 13.392 -6.053 4.354 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.989 -3.620 5.157 1.00 0.00 H new ATOM 0 HH TYR A 17 12.051 -2.990 5.622 1.00 0.00 H new ATOM 251 N ASP A 18 9.977 -6.212 0.261 1.00 0.00 N ATOM 252 CA ASP A 18 11.082 -5.976 -0.649 1.00 0.00 C ATOM 253 C ASP A 18 12.195 -5.282 0.114 1.00 0.00 C ATOM 254 O ASP A 18 11.988 -4.211 0.678 1.00 0.00 O ATOM 255 CB ASP A 18 10.647 -5.120 -1.845 1.00 0.00 C ATOM 256 CG ASP A 18 11.701 -5.077 -2.938 1.00 0.00 C ATOM 257 OD1 ASP A 18 12.861 -4.720 -2.644 1.00 0.00 O ATOM 258 OD2 ASP A 18 11.378 -5.405 -4.095 1.00 0.00 O ATOM 0 H ASP A 18 9.367 -5.407 0.406 1.00 0.00 H new ATOM 0 HA ASP A 18 11.431 -6.931 -1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.718 -5.517 -2.255 1.00 0.00 H new ATOM 0 HB3 ASP A 18 10.437 -4.106 -1.506 1.00 0.00 H new ATOM 263 N GLU A 19 13.364 -5.893 0.141 1.00 0.00 N ATOM 264 CA GLU A 19 14.476 -5.379 0.927 1.00 0.00 C ATOM 265 C GLU A 19 15.243 -4.307 0.168 1.00 0.00 C ATOM 266 O GLU A 19 15.981 -3.516 0.755 1.00 0.00 O ATOM 267 CB GLU A 19 15.401 -6.523 1.303 1.00 0.00 C ATOM 268 CG GLU A 19 16.108 -7.166 0.120 1.00 0.00 C ATOM 269 CD GLU A 19 16.951 -8.347 0.534 1.00 0.00 C ATOM 270 OE1 GLU A 19 18.156 -8.162 0.799 1.00 0.00 O ATOM 271 OE2 GLU A 19 16.409 -9.472 0.602 1.00 0.00 O ATOM 0 H GLU A 19 13.571 -6.749 -0.373 1.00 0.00 H new ATOM 0 HA GLU A 19 14.077 -4.920 1.831 1.00 0.00 H new ATOM 0 HB2 GLU A 19 16.150 -6.155 2.004 1.00 0.00 H new ATOM 0 HB3 GLU A 19 14.824 -7.286 1.826 1.00 0.00 H new ATOM 0 HG2 GLU A 19 15.368 -7.489 -0.612 1.00 0.00 H new ATOM 0 HG3 GLU A 19 16.739 -6.425 -0.371 1.00 0.00 H new ATOM 278 N SER A 20 15.056 -4.280 -1.133 1.00 0.00 N ATOM 279 CA SER A 20 15.733 -3.321 -1.975 1.00 0.00 C ATOM 280 C SER A 20 14.922 -2.035 -2.028 1.00 0.00 C ATOM 281 O SER A 20 15.459 -0.952 -2.262 1.00 0.00 O ATOM 282 CB SER A 20 15.926 -3.909 -3.373 1.00 0.00 C ATOM 283 OG SER A 20 16.700 -3.055 -4.199 1.00 0.00 O ATOM 0 H SER A 20 14.436 -4.917 -1.633 1.00 0.00 H new ATOM 0 HA SER A 20 16.716 -3.093 -1.564 1.00 0.00 H new ATOM 0 HB2 SER A 20 16.414 -4.880 -3.295 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.953 -4.078 -3.834 1.00 0.00 H new ATOM 0 HG SER A 20 16.805 -3.463 -5.084 1.00 0.00 H new ATOM 289 N SER A 21 13.627 -2.162 -1.783 1.00 0.00 N ATOM 290 CA SER A 21 12.737 -1.013 -1.774 1.00 0.00 C ATOM 291 C SER A 21 12.431 -0.590 -0.335 1.00 0.00 C ATOM 292 O SER A 21 12.242 0.592 -0.051 1.00 0.00 O ATOM 293 CB SER A 21 11.442 -1.344 -2.534 1.00 0.00 C ATOM 294 OG SER A 21 10.562 -0.234 -2.593 1.00 0.00 O ATOM 0 H SER A 21 13.169 -3.052 -1.587 1.00 0.00 H new ATOM 0 HA SER A 21 13.228 -0.179 -2.276 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.688 -1.666 -3.546 1.00 0.00 H new ATOM 0 HB3 SER A 21 10.939 -2.180 -2.047 1.00 0.00 H new ATOM 0 HG SER A 21 9.636 -0.552 -2.626 1.00 0.00 H new ATOM 300 N GLY A 22 12.424 -1.563 0.575 1.00 0.00 N ATOM 301 CA GLY A 22 12.181 -1.277 1.978 1.00 0.00 C ATOM 302 C GLY A 22 10.706 -1.276 2.327 1.00 0.00 C ATOM 303 O GLY A 22 10.325 -0.917 3.442 1.00 0.00 O ATOM 0 H GLY A 22 12.583 -2.548 0.363 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.695 -2.018 2.590 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.610 -0.306 2.226 1.00 0.00 H new ATOM 307 N TYR A 23 9.875 -1.689 1.381 1.00 0.00 N ATOM 308 CA TYR A 23 8.431 -1.637 1.557 1.00 0.00 C ATOM 309 C TYR A 23 7.806 -3.013 1.362 1.00 0.00 C ATOM 310 O TYR A 23 8.412 -3.908 0.771 1.00 0.00 O ATOM 311 CB TYR A 23 7.813 -0.653 0.559 1.00 0.00 C ATOM 312 CG TYR A 23 8.359 0.752 0.667 1.00 0.00 C ATOM 313 CD1 TYR A 23 8.088 1.541 1.774 1.00 0.00 C ATOM 314 CD2 TYR A 23 9.151 1.286 -0.339 1.00 0.00 C ATOM 315 CE1 TYR A 23 8.594 2.821 1.877 1.00 0.00 C ATOM 316 CE2 TYR A 23 9.659 2.567 -0.244 1.00 0.00 C ATOM 317 CZ TYR A 23 9.378 3.331 0.867 1.00 0.00 C ATOM 318 OH TYR A 23 9.889 4.609 0.971 1.00 0.00 O ATOM 0 H TYR A 23 10.177 -2.065 0.482 1.00 0.00 H new ATOM 0 HA TYR A 23 8.229 -1.302 2.575 1.00 0.00 H new ATOM 0 HB2 TYR A 23 7.983 -1.022 -0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.734 -0.626 0.711 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.471 1.148 2.569 1.00 0.00 H new ATOM 0 HD2 TYR A 23 9.374 0.690 -1.211 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.375 3.421 2.748 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.273 2.967 -1.037 1.00 0.00 H new ATOM 0 HH TYR A 23 10.421 4.814 0.174 1.00 0.00 H new ATOM 328 N TYR A 24 6.592 -3.174 1.874 1.00 0.00 N ATOM 329 CA TYR A 24 5.831 -4.399 1.668 1.00 0.00 C ATOM 330 C TYR A 24 5.044 -4.313 0.368 1.00 0.00 C ATOM 331 O TYR A 24 4.098 -3.541 0.259 1.00 0.00 O ATOM 332 CB TYR A 24 4.876 -4.651 2.836 1.00 0.00 C ATOM 333 CG TYR A 24 5.561 -5.121 4.095 1.00 0.00 C ATOM 334 CD1 TYR A 24 6.050 -4.215 5.025 1.00 0.00 C ATOM 335 CD2 TYR A 24 5.713 -6.477 4.354 1.00 0.00 C ATOM 336 CE1 TYR A 24 6.674 -4.646 6.179 1.00 0.00 C ATOM 337 CE2 TYR A 24 6.335 -6.917 5.504 1.00 0.00 C ATOM 338 CZ TYR A 24 6.813 -5.998 6.414 1.00 0.00 C ATOM 339 OH TYR A 24 7.433 -6.429 7.564 1.00 0.00 O ATOM 0 H TYR A 24 6.113 -2.470 2.436 1.00 0.00 H new ATOM 0 HA TYR A 24 6.533 -5.230 1.610 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.331 -3.732 3.052 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.139 -5.395 2.536 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.941 -3.156 4.844 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.338 -7.199 3.643 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.051 -3.929 6.893 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.447 -7.975 5.690 1.00 0.00 H new ATOM 0 HH TYR A 24 7.449 -7.409 7.579 1.00 0.00 H new ATOM 349 N TYR A 25 5.434 -5.111 -0.608 1.00 0.00 N ATOM 350 CA TYR A 25 4.806 -5.084 -1.920 1.00 0.00 C ATOM 351 C TYR A 25 3.432 -5.743 -1.892 1.00 0.00 C ATOM 352 O TYR A 25 3.289 -6.897 -1.478 1.00 0.00 O ATOM 353 CB TYR A 25 5.700 -5.782 -2.950 1.00 0.00 C ATOM 354 CG TYR A 25 5.078 -5.881 -4.327 1.00 0.00 C ATOM 355 CD1 TYR A 25 5.011 -4.775 -5.166 1.00 0.00 C ATOM 356 CD2 TYR A 25 4.557 -7.086 -4.787 1.00 0.00 C ATOM 357 CE1 TYR A 25 4.445 -4.867 -6.423 1.00 0.00 C ATOM 358 CE2 TYR A 25 3.988 -7.185 -6.043 1.00 0.00 C ATOM 359 CZ TYR A 25 3.934 -6.073 -6.857 1.00 0.00 C ATOM 360 OH TYR A 25 3.374 -6.170 -8.112 1.00 0.00 O ATOM 0 H TYR A 25 6.188 -5.792 -0.518 1.00 0.00 H new ATOM 0 HA TYR A 25 4.675 -4.040 -2.205 1.00 0.00 H new ATOM 0 HB2 TYR A 25 6.643 -5.241 -3.025 1.00 0.00 H new ATOM 0 HB3 TYR A 25 5.935 -6.785 -2.594 1.00 0.00 H new ATOM 0 HD1 TYR A 25 5.408 -3.828 -4.830 1.00 0.00 H new ATOM 0 HD2 TYR A 25 4.598 -7.959 -4.152 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.403 -3.998 -7.063 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.588 -8.128 -6.385 1.00 0.00 H new ATOM 0 HH TYR A 25 3.063 -7.087 -8.262 1.00 0.00 H new ATOM 370 N ASP A 26 2.432 -4.989 -2.320 1.00 0.00 N ATOM 371 CA ASP A 26 1.077 -5.498 -2.471 1.00 0.00 C ATOM 372 C ASP A 26 0.846 -5.947 -3.901 1.00 0.00 C ATOM 373 O ASP A 26 0.888 -5.127 -4.822 1.00 0.00 O ATOM 374 CB ASP A 26 0.044 -4.429 -2.125 1.00 0.00 C ATOM 375 CG ASP A 26 -1.364 -4.860 -2.488 1.00 0.00 C ATOM 376 OD1 ASP A 26 -1.803 -5.937 -2.033 1.00 0.00 O ATOM 377 OD2 ASP A 26 -2.030 -4.128 -3.246 1.00 0.00 O ATOM 0 H ASP A 26 2.536 -4.006 -2.573 1.00 0.00 H new ATOM 0 HA ASP A 26 0.963 -6.339 -1.788 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.092 -4.210 -1.058 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.287 -3.506 -2.651 1.00 0.00 H new ATOM 382 N PRO A 27 0.595 -7.245 -4.103 1.00 0.00 N ATOM 383 CA PRO A 27 0.344 -7.809 -5.421 1.00 0.00 C ATOM 384 C PRO A 27 -1.118 -7.668 -5.831 1.00 0.00 C ATOM 385 O PRO A 27 -1.469 -7.855 -6.996 1.00 0.00 O ATOM 386 CB PRO A 27 0.715 -9.290 -5.253 1.00 0.00 C ATOM 387 CG PRO A 27 1.011 -9.496 -3.796 1.00 0.00 C ATOM 388 CD PRO A 27 0.535 -8.273 -3.067 1.00 0.00 C ATOM 0 HA PRO A 27 0.913 -7.303 -6.201 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -0.103 -9.933 -5.577 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.581 -9.544 -5.864 1.00 0.00 H new ATOM 0 HG2 PRO A 27 0.505 -10.387 -3.423 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.079 -9.646 -3.638 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.476 -8.400 -2.679 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.175 -8.032 -2.218 1.00 0.00 H new ATOM 396 N THR A 28 -1.961 -7.338 -4.862 1.00 0.00 N ATOM 397 CA THR A 28 -3.386 -7.174 -5.098 1.00 0.00 C ATOM 398 C THR A 28 -3.648 -5.942 -5.957 1.00 0.00 C ATOM 399 O THR A 28 -4.302 -6.019 -6.998 1.00 0.00 O ATOM 400 CB THR A 28 -4.146 -7.023 -3.770 1.00 0.00 C ATOM 401 OG1 THR A 28 -3.528 -7.831 -2.764 1.00 0.00 O ATOM 402 CG2 THR A 28 -5.601 -7.428 -3.932 1.00 0.00 C ATOM 0 H THR A 28 -1.677 -7.178 -3.896 1.00 0.00 H new ATOM 0 HA THR A 28 -3.739 -8.065 -5.617 1.00 0.00 H new ATOM 0 HB THR A 28 -4.110 -5.976 -3.469 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.003 -7.261 -2.163 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.119 -7.313 -2.980 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.074 -6.793 -4.681 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.656 -8.469 -4.251 1.00 0.00 H new ATOM 410 N THR A 29 -3.126 -4.813 -5.516 1.00 0.00 N ATOM 411 CA THR A 29 -3.306 -3.560 -6.220 1.00 0.00 C ATOM 412 C THR A 29 -2.045 -3.194 -6.998 1.00 0.00 C ATOM 413 O THR A 29 -2.112 -2.658 -8.108 1.00 0.00 O ATOM 414 CB THR A 29 -3.640 -2.427 -5.235 1.00 0.00 C ATOM 415 OG1 THR A 29 -4.270 -2.977 -4.069 1.00 0.00 O ATOM 416 CG2 THR A 29 -4.561 -1.399 -5.874 1.00 0.00 C ATOM 0 H THR A 29 -2.569 -4.740 -4.665 1.00 0.00 H new ATOM 0 HA THR A 29 -4.135 -3.686 -6.917 1.00 0.00 H new ATOM 0 HB THR A 29 -2.711 -1.929 -4.957 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.584 -3.264 -3.431 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.780 -0.610 -5.155 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.074 -0.968 -6.748 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.490 -1.882 -6.177 1.00 0.00 H new ATOM 424 N GLY A 30 -0.891 -3.499 -6.410 1.00 0.00 N ATOM 425 CA GLY A 30 0.372 -3.188 -7.053 1.00 0.00 C ATOM 426 C GLY A 30 1.041 -2.002 -6.400 1.00 0.00 C ATOM 427 O GLY A 30 1.625 -1.153 -7.075 1.00 0.00 O ATOM 0 H GLY A 30 -0.809 -3.955 -5.501 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.032 -4.054 -7.002 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.203 -2.977 -8.109 1.00 0.00 H new ATOM 431 N LEU A 31 0.961 -1.955 -5.082 1.00 0.00 N ATOM 432 CA LEU A 31 1.439 -0.805 -4.323 1.00 0.00 C ATOM 433 C LEU A 31 2.511 -1.224 -3.336 1.00 0.00 C ATOM 434 O LEU A 31 2.787 -2.407 -3.172 1.00 0.00 O ATOM 435 CB LEU A 31 0.281 -0.148 -3.568 1.00 0.00 C ATOM 436 CG LEU A 31 -0.867 0.362 -4.443 1.00 0.00 C ATOM 437 CD1 LEU A 31 -1.950 0.995 -3.585 1.00 0.00 C ATOM 438 CD2 LEU A 31 -0.353 1.362 -5.466 1.00 0.00 C ATOM 0 H LEU A 31 0.568 -2.702 -4.510 1.00 0.00 H new ATOM 0 HA LEU A 31 1.864 -0.089 -5.026 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.120 -0.868 -2.855 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.674 0.688 -2.990 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.297 -0.487 -4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.758 1.352 -4.224 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.340 0.255 -2.886 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.530 1.833 -3.029 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.182 1.714 -6.079 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.102 2.208 -4.951 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.390 0.882 -6.102 1.00 0.00 H new ATOM 450 N TYR A 32 3.116 -0.246 -2.689 1.00 0.00 N ATOM 451 CA TYR A 32 4.086 -0.515 -1.644 1.00 0.00 C ATOM 452 C TYR A 32 3.572 -0.016 -0.302 1.00 0.00 C ATOM 453 O TYR A 32 3.214 1.143 -0.167 1.00 0.00 O ATOM 454 CB TYR A 32 5.419 0.162 -1.965 1.00 0.00 C ATOM 455 CG TYR A 32 6.255 -0.570 -2.992 1.00 0.00 C ATOM 456 CD1 TYR A 32 6.342 -0.116 -4.302 1.00 0.00 C ATOM 457 CD2 TYR A 32 6.963 -1.713 -2.646 1.00 0.00 C ATOM 458 CE1 TYR A 32 7.113 -0.782 -5.236 1.00 0.00 C ATOM 459 CE2 TYR A 32 7.735 -2.384 -3.573 1.00 0.00 C ATOM 460 CZ TYR A 32 7.807 -1.914 -4.868 1.00 0.00 C ATOM 461 OH TYR A 32 8.577 -2.577 -5.795 1.00 0.00 O ATOM 0 H TYR A 32 2.952 0.745 -2.869 1.00 0.00 H new ATOM 0 HA TYR A 32 4.238 -1.593 -1.590 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.223 1.172 -2.325 1.00 0.00 H new ATOM 0 HB3 TYR A 32 5.996 0.258 -1.045 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.799 0.770 -4.595 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.909 -2.084 -1.633 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.171 -0.416 -6.251 1.00 0.00 H new ATOM 0 HE2 TYR A 32 8.279 -3.272 -3.286 1.00 0.00 H new ATOM 0 HH TYR A 32 9.001 -3.353 -5.373 1.00 0.00 H new ATOM 471 N TYR A 33 3.533 -0.889 0.682 1.00 0.00 N ATOM 472 CA TYR A 33 3.120 -0.504 2.021 1.00 0.00 C ATOM 473 C TYR A 33 4.336 -0.113 2.849 1.00 0.00 C ATOM 474 O TYR A 33 5.234 -0.930 3.070 1.00 0.00 O ATOM 475 CB TYR A 33 2.345 -1.651 2.683 1.00 0.00 C ATOM 476 CG TYR A 33 2.065 -1.456 4.158 1.00 0.00 C ATOM 477 CD1 TYR A 33 2.918 -1.993 5.114 1.00 0.00 C ATOM 478 CD2 TYR A 33 0.949 -0.753 4.594 1.00 0.00 C ATOM 479 CE1 TYR A 33 2.669 -1.838 6.462 1.00 0.00 C ATOM 480 CE2 TYR A 33 0.693 -0.589 5.945 1.00 0.00 C ATOM 481 CZ TYR A 33 1.557 -1.136 6.874 1.00 0.00 C ATOM 482 OH TYR A 33 1.300 -0.994 8.218 1.00 0.00 O ATOM 0 H TYR A 33 3.782 -1.873 0.583 1.00 0.00 H new ATOM 0 HA TYR A 33 2.459 0.360 1.959 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.397 -1.780 2.161 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.909 -2.575 2.553 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.792 -2.542 4.796 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.271 -0.328 3.869 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.342 -2.265 7.191 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.176 -0.037 6.270 1.00 0.00 H new ATOM 0 HH TYR A 33 2.101 -1.230 8.731 1.00 0.00 H new ATOM 492 N ASP A 34 4.376 1.145 3.268 1.00 0.00 N ATOM 493 CA ASP A 34 5.447 1.634 4.132 1.00 0.00 C ATOM 494 C ASP A 34 5.202 1.161 5.557 1.00 0.00 C ATOM 495 O ASP A 34 4.243 1.584 6.190 1.00 0.00 O ATOM 496 CB ASP A 34 5.508 3.169 4.101 1.00 0.00 C ATOM 497 CG ASP A 34 6.716 3.730 4.830 1.00 0.00 C ATOM 498 OD1 ASP A 34 7.593 4.328 4.178 1.00 0.00 O ATOM 499 OD2 ASP A 34 6.785 3.594 6.060 1.00 0.00 O ATOM 0 H ASP A 34 3.678 1.848 3.024 1.00 0.00 H new ATOM 0 HA ASP A 34 6.397 1.241 3.771 1.00 0.00 H new ATOM 0 HB2 ASP A 34 5.528 3.505 3.064 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.600 3.572 4.550 1.00 0.00 H new ATOM 504 N PRO A 35 6.043 0.261 6.078 1.00 0.00 N ATOM 505 CA PRO A 35 5.866 -0.289 7.428 1.00 0.00 C ATOM 506 C PRO A 35 6.066 0.744 8.534 1.00 0.00 C ATOM 507 O PRO A 35 5.634 0.543 9.671 1.00 0.00 O ATOM 508 CB PRO A 35 6.940 -1.376 7.528 1.00 0.00 C ATOM 509 CG PRO A 35 7.948 -1.038 6.480 1.00 0.00 C ATOM 510 CD PRO A 35 7.209 -0.314 5.389 1.00 0.00 C ATOM 0 HA PRO A 35 4.848 -0.654 7.566 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.394 -1.390 8.519 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.514 -2.365 7.359 1.00 0.00 H new ATOM 0 HG2 PRO A 35 8.740 -0.413 6.892 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.422 -1.940 6.094 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.826 0.460 4.933 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.908 -0.993 4.591 1.00 0.00 H new ATOM 518 N ASN A 36 6.735 1.836 8.212 1.00 0.00 N ATOM 519 CA ASN A 36 7.058 2.840 9.208 1.00 0.00 C ATOM 520 C ASN A 36 5.954 3.886 9.311 1.00 0.00 C ATOM 521 O ASN A 36 5.489 4.203 10.406 1.00 0.00 O ATOM 522 CB ASN A 36 8.394 3.501 8.876 1.00 0.00 C ATOM 523 CG ASN A 36 9.004 4.197 10.074 1.00 0.00 C ATOM 524 OD1 ASN A 36 8.793 5.388 10.293 1.00 0.00 O ATOM 525 ND2 ASN A 36 9.758 3.448 10.863 1.00 0.00 N ATOM 0 H ASN A 36 7.064 2.050 7.271 1.00 0.00 H new ATOM 0 HA ASN A 36 7.141 2.346 10.176 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.088 2.747 8.505 1.00 0.00 H new ATOM 0 HB3 ASN A 36 8.250 4.224 8.073 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.191 3.856 11.692 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.906 2.463 10.642 1.00 0.00 H new ATOM 532 N SER A 37 5.532 4.413 8.168 1.00 0.00 N ATOM 533 CA SER A 37 4.511 5.453 8.132 1.00 0.00 C ATOM 534 C SER A 37 3.114 4.857 7.939 1.00 0.00 C ATOM 535 O SER A 37 2.101 5.513 8.188 1.00 0.00 O ATOM 536 CB SER A 37 4.816 6.446 7.009 1.00 0.00 C ATOM 537 OG SER A 37 6.044 7.122 7.239 1.00 0.00 O ATOM 0 H SER A 37 5.882 4.136 7.251 1.00 0.00 H new ATOM 0 HA SER A 37 4.526 5.973 9.090 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.861 5.918 6.056 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.007 7.172 6.933 1.00 0.00 H new ATOM 0 HG SER A 37 6.215 7.749 6.505 1.00 0.00 H new ATOM 543 N GLN A 38 3.088 3.601 7.490 1.00 0.00 N ATOM 544 CA GLN A 38 1.852 2.853 7.267 1.00 0.00 C ATOM 545 C GLN A 38 0.988 3.489 6.178 1.00 0.00 C ATOM 546 O GLN A 38 -0.241 3.502 6.266 1.00 0.00 O ATOM 547 CB GLN A 38 1.072 2.685 8.575 1.00 0.00 C ATOM 548 CG GLN A 38 1.844 1.903 9.628 1.00 0.00 C ATOM 549 CD GLN A 38 1.006 1.563 10.843 1.00 0.00 C ATOM 550 OE1 GLN A 38 0.930 2.333 11.802 1.00 0.00 O ATOM 551 NE2 GLN A 38 0.382 0.396 10.820 1.00 0.00 N ATOM 0 H GLN A 38 3.931 3.071 7.270 1.00 0.00 H new ATOM 0 HA GLN A 38 2.129 1.861 6.911 1.00 0.00 H new ATOM 0 HB2 GLN A 38 0.821 3.669 8.972 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.131 2.175 8.368 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.222 0.982 9.184 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.711 2.485 9.942 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.470 -0.213 10.007 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.187 0.106 11.615 1.00 0.00 H new ATOM 560 N TYR A 39 1.647 4.009 5.148 1.00 0.00 N ATOM 561 CA TYR A 39 0.958 4.534 3.974 1.00 0.00 C ATOM 562 C TYR A 39 1.299 3.681 2.766 1.00 0.00 C ATOM 563 O TYR A 39 2.282 2.941 2.780 1.00 0.00 O ATOM 564 CB TYR A 39 1.340 5.993 3.702 1.00 0.00 C ATOM 565 CG TYR A 39 0.815 6.946 4.745 1.00 0.00 C ATOM 566 CD1 TYR A 39 -0.527 7.290 4.771 1.00 0.00 C ATOM 567 CD2 TYR A 39 1.654 7.493 5.703 1.00 0.00 C ATOM 568 CE1 TYR A 39 -1.022 8.153 5.724 1.00 0.00 C ATOM 569 CE2 TYR A 39 1.170 8.359 6.660 1.00 0.00 C ATOM 570 CZ TYR A 39 -0.168 8.688 6.669 1.00 0.00 C ATOM 571 OH TYR A 39 -0.654 9.546 7.629 1.00 0.00 O ATOM 0 H TYR A 39 2.664 4.078 5.102 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.115 4.500 4.165 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.426 6.076 3.657 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.957 6.286 2.725 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.196 6.875 4.032 1.00 0.00 H new ATOM 0 HD2 TYR A 39 2.703 7.237 5.700 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.071 8.410 5.732 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.837 8.778 7.399 1.00 0.00 H new ATOM 0 HH TYR A 39 0.078 9.829 8.215 1.00 0.00 H new ATOM 581 N TYR A 40 0.483 3.776 1.733 1.00 0.00 N ATOM 582 CA TYR A 40 0.724 3.035 0.508 1.00 0.00 C ATOM 583 C TYR A 40 1.424 3.917 -0.514 1.00 0.00 C ATOM 584 O TYR A 40 1.089 5.087 -0.672 1.00 0.00 O ATOM 585 CB TYR A 40 -0.586 2.491 -0.065 1.00 0.00 C ATOM 586 CG TYR A 40 -1.163 1.350 0.739 1.00 0.00 C ATOM 587 CD1 TYR A 40 -0.876 0.031 0.409 1.00 0.00 C ATOM 588 CD2 TYR A 40 -1.989 1.587 1.831 1.00 0.00 C ATOM 589 CE1 TYR A 40 -1.397 -1.016 1.142 1.00 0.00 C ATOM 590 CE2 TYR A 40 -2.512 0.544 2.570 1.00 0.00 C ATOM 591 CZ TYR A 40 -2.215 -0.756 2.219 1.00 0.00 C ATOM 592 OH TYR A 40 -2.728 -1.800 2.955 1.00 0.00 O ATOM 0 H TYR A 40 -0.353 4.359 1.717 1.00 0.00 H new ATOM 0 HA TYR A 40 1.371 2.189 0.741 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -1.317 3.299 -0.112 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -0.415 2.155 -1.088 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.235 -0.178 -0.435 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -2.226 2.604 2.107 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -1.164 -2.035 0.872 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -3.150 0.745 3.418 1.00 0.00 H new ATOM 0 HH TYR A 40 -2.523 -2.647 2.508 1.00 0.00 H new ATOM 602 N TYR A 41 2.399 3.351 -1.188 1.00 0.00 N ATOM 603 CA TYR A 41 3.167 4.064 -2.180 1.00 0.00 C ATOM 604 C TYR A 41 2.859 3.519 -3.562 1.00 0.00 C ATOM 605 O TYR A 41 3.087 2.342 -3.844 1.00 0.00 O ATOM 606 CB TYR A 41 4.664 3.945 -1.875 1.00 0.00 C ATOM 607 CG TYR A 41 5.557 4.522 -2.950 1.00 0.00 C ATOM 608 CD1 TYR A 41 5.510 5.873 -3.273 1.00 0.00 C ATOM 609 CD2 TYR A 41 6.448 3.714 -3.643 1.00 0.00 C ATOM 610 CE1 TYR A 41 6.323 6.399 -4.257 1.00 0.00 C ATOM 611 CE2 TYR A 41 7.264 4.232 -4.627 1.00 0.00 C ATOM 612 CZ TYR A 41 7.198 5.575 -4.932 1.00 0.00 C ATOM 613 OH TYR A 41 8.011 6.094 -5.914 1.00 0.00 O ATOM 0 H TYR A 41 2.682 2.379 -1.062 1.00 0.00 H new ATOM 0 HA TYR A 41 2.893 5.119 -2.152 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.874 4.450 -0.932 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.914 2.893 -1.735 1.00 0.00 H new ATOM 0 HD1 TYR A 41 4.826 6.522 -2.746 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.503 2.661 -3.408 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.274 7.451 -4.497 1.00 0.00 H new ATOM 0 HE2 TYR A 41 7.951 3.589 -5.156 1.00 0.00 H new ATOM 0 HH TYR A 41 8.568 5.380 -6.289 1.00 0.00 H new ATOM 623 N ASN A 42 2.319 4.371 -4.407 1.00 0.00 N ATOM 624 CA ASN A 42 2.049 4.008 -5.785 1.00 0.00 C ATOM 625 C ASN A 42 3.345 4.085 -6.578 1.00 0.00 C ATOM 626 O ASN A 42 3.894 5.165 -6.766 1.00 0.00 O ATOM 627 CB ASN A 42 0.992 4.945 -6.377 1.00 0.00 C ATOM 628 CG ASN A 42 0.535 4.534 -7.763 1.00 0.00 C ATOM 629 OD1 ASN A 42 1.301 3.987 -8.555 1.00 0.00 O ATOM 630 ND2 ASN A 42 -0.726 4.797 -8.059 1.00 0.00 N ATOM 0 H ASN A 42 2.056 5.326 -4.163 1.00 0.00 H new ATOM 0 HA ASN A 42 1.661 2.990 -5.832 1.00 0.00 H new ATOM 0 HB2 ASN A 42 0.129 4.975 -5.711 1.00 0.00 H new ATOM 0 HB3 ASN A 42 1.396 5.956 -6.420 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.098 4.545 -8.974 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -1.327 5.252 -7.372 1.00 0.00 H new ATOM 637 N SER A 43 3.832 2.941 -7.038 1.00 0.00 N ATOM 638 CA SER A 43 5.132 2.878 -7.699 1.00 0.00 C ATOM 639 C SER A 43 5.057 3.398 -9.132 1.00 0.00 C ATOM 640 O SER A 43 6.083 3.690 -9.745 1.00 0.00 O ATOM 641 CB SER A 43 5.660 1.440 -7.685 1.00 0.00 C ATOM 642 OG SER A 43 7.008 1.380 -8.118 1.00 0.00 O ATOM 0 H SER A 43 3.350 2.045 -6.967 1.00 0.00 H new ATOM 0 HA SER A 43 5.820 3.519 -7.148 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.581 1.032 -6.677 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.041 0.817 -8.331 1.00 0.00 H new ATOM 0 HG SER A 43 7.202 2.151 -8.691 1.00 0.00 H new ATOM 648 N LEU A 44 3.846 3.523 -9.656 1.00 0.00 N ATOM 649 CA LEU A 44 3.649 3.982 -11.024 1.00 0.00 C ATOM 650 C LEU A 44 3.478 5.498 -11.065 1.00 0.00 C ATOM 651 O LEU A 44 4.049 6.176 -11.916 1.00 0.00 O ATOM 652 CB LEU A 44 2.425 3.293 -11.636 1.00 0.00 C ATOM 653 CG LEU A 44 2.097 3.684 -13.079 1.00 0.00 C ATOM 654 CD1 LEU A 44 3.251 3.339 -14.007 1.00 0.00 C ATOM 655 CD2 LEU A 44 0.825 2.991 -13.537 1.00 0.00 C ATOM 0 H LEU A 44 2.984 3.313 -9.154 1.00 0.00 H new ATOM 0 HA LEU A 44 4.532 3.722 -11.608 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.580 2.215 -11.597 1.00 0.00 H new ATOM 0 HB3 LEU A 44 1.558 3.513 -11.013 1.00 0.00 H new ATOM 0 HG LEU A 44 1.941 4.762 -13.115 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.996 3.626 -15.027 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.145 3.877 -13.692 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.441 2.266 -13.968 1.00 0.00 H new ATOM 0 HD21 LEU A 44 0.604 3.278 -14.565 1.00 0.00 H new ATOM 0 HD22 LEU A 44 0.960 1.911 -13.483 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -0.003 3.286 -12.892 1.00 0.00 H new ATOM 667 N THR A 45 2.697 6.026 -10.134 1.00 0.00 N ATOM 668 CA THR A 45 2.403 7.451 -10.109 1.00 0.00 C ATOM 669 C THR A 45 3.315 8.186 -9.121 1.00 0.00 C ATOM 670 O THR A 45 3.408 9.415 -9.128 1.00 0.00 O ATOM 671 CB THR A 45 0.929 7.693 -9.735 1.00 0.00 C ATOM 672 OG1 THR A 45 0.097 6.737 -10.408 1.00 0.00 O ATOM 673 CG2 THR A 45 0.490 9.098 -10.115 1.00 0.00 C ATOM 0 H THR A 45 2.256 5.490 -9.387 1.00 0.00 H new ATOM 0 HA THR A 45 2.587 7.844 -11.109 1.00 0.00 H new ATOM 0 HB THR A 45 0.829 7.580 -8.655 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.840 6.892 -10.167 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.555 9.240 -9.839 1.00 0.00 H new ATOM 0 HG22 THR A 45 1.107 9.827 -9.589 1.00 0.00 H new ATOM 0 HG23 THR A 45 0.603 9.236 -11.190 1.00 0.00 H new ATOM 681 N GLN A 46 3.989 7.402 -8.280 1.00 0.00 N ATOM 682 CA GLN A 46 4.925 7.916 -7.277 1.00 0.00 C ATOM 683 C GLN A 46 4.208 8.801 -6.261 1.00 0.00 C ATOM 684 O GLN A 46 4.699 9.864 -5.884 1.00 0.00 O ATOM 685 CB GLN A 46 6.068 8.684 -7.948 1.00 0.00 C ATOM 686 CG GLN A 46 6.819 7.861 -8.980 1.00 0.00 C ATOM 687 CD GLN A 46 7.848 8.671 -9.750 1.00 0.00 C ATOM 688 OE1 GLN A 46 8.881 8.146 -10.167 1.00 0.00 O ATOM 689 NE2 GLN A 46 7.576 9.951 -9.956 1.00 0.00 N ATOM 0 H GLN A 46 3.901 6.386 -8.274 1.00 0.00 H new ATOM 0 HA GLN A 46 5.348 7.064 -6.744 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.665 9.576 -8.428 1.00 0.00 H new ATOM 0 HB3 GLN A 46 6.768 9.022 -7.184 1.00 0.00 H new ATOM 0 HG2 GLN A 46 7.318 7.030 -8.481 1.00 0.00 H new ATOM 0 HG3 GLN A 46 6.105 7.429 -9.682 1.00 0.00 H new ATOM 0 HE21 GLN A 46 6.710 10.353 -9.596 1.00 0.00 H new ATOM 0 HE22 GLN A 46 8.232 10.535 -10.475 1.00 0.00 H new ATOM 698 N GLN A 47 3.044 8.344 -5.818 1.00 0.00 N ATOM 699 CA GLN A 47 2.227 9.099 -4.875 1.00 0.00 C ATOM 700 C GLN A 47 1.971 8.267 -3.624 1.00 0.00 C ATOM 701 O GLN A 47 2.202 7.056 -3.621 1.00 0.00 O ATOM 702 CB GLN A 47 0.898 9.481 -5.530 1.00 0.00 C ATOM 703 CG GLN A 47 -0.113 8.343 -5.587 1.00 0.00 C ATOM 704 CD GLN A 47 -1.325 8.668 -6.441 1.00 0.00 C ATOM 705 OE1 GLN A 47 -1.375 8.326 -7.620 1.00 0.00 O ATOM 706 NE2 GLN A 47 -2.298 9.353 -5.861 1.00 0.00 N ATOM 0 H GLN A 47 2.642 7.449 -6.098 1.00 0.00 H new ATOM 0 HA GLN A 47 2.759 10.007 -4.592 1.00 0.00 H new ATOM 0 HB2 GLN A 47 0.461 10.315 -4.981 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.092 9.833 -6.543 1.00 0.00 H new ATOM 0 HG2 GLN A 47 0.374 7.451 -5.982 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.442 8.105 -4.575 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.220 9.619 -4.879 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.126 9.615 -6.396 1.00 0.00 H new ATOM 715 N TYR A 48 1.482 8.910 -2.573 1.00 0.00 N ATOM 716 CA TYR A 48 1.174 8.215 -1.335 1.00 0.00 C ATOM 717 C TYR A 48 -0.324 8.123 -1.126 1.00 0.00 C ATOM 718 O TYR A 48 -1.068 9.067 -1.404 1.00 0.00 O ATOM 719 CB TYR A 48 1.832 8.888 -0.132 1.00 0.00 C ATOM 720 CG TYR A 48 3.266 8.473 0.068 1.00 0.00 C ATOM 721 CD1 TYR A 48 3.629 7.718 1.172 1.00 0.00 C ATOM 722 CD2 TYR A 48 4.252 8.819 -0.847 1.00 0.00 C ATOM 723 CE1 TYR A 48 4.934 7.320 1.367 1.00 0.00 C ATOM 724 CE2 TYR A 48 5.563 8.425 -0.660 1.00 0.00 C ATOM 725 CZ TYR A 48 5.898 7.676 0.450 1.00 0.00 C ATOM 726 OH TYR A 48 7.201 7.281 0.642 1.00 0.00 O ATOM 0 H TYR A 48 1.291 9.912 -2.555 1.00 0.00 H new ATOM 0 HA TYR A 48 1.580 7.207 -1.421 1.00 0.00 H new ATOM 0 HB2 TYR A 48 1.788 9.970 -0.260 1.00 0.00 H new ATOM 0 HB3 TYR A 48 1.263 8.649 0.766 1.00 0.00 H new ATOM 0 HD1 TYR A 48 2.876 7.436 1.893 1.00 0.00 H new ATOM 0 HD2 TYR A 48 3.990 9.404 -1.716 1.00 0.00 H new ATOM 0 HE1 TYR A 48 5.199 6.733 2.234 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.321 8.701 -1.378 1.00 0.00 H new ATOM 0 HH TYR A 48 7.755 7.613 -0.095 1.00 0.00 H new ATOM 736 N LEU A 49 -0.752 6.988 -0.613 1.00 0.00 N ATOM 737 CA LEU A 49 -2.164 6.675 -0.496 1.00 0.00 C ATOM 738 C LEU A 49 -2.465 6.087 0.873 1.00 0.00 C ATOM 739 O LEU A 49 -1.558 5.673 1.595 1.00 0.00 O ATOM 740 CB LEU A 49 -2.558 5.669 -1.580 1.00 0.00 C ATOM 741 CG LEU A 49 -2.312 6.136 -3.015 1.00 0.00 C ATOM 742 CD1 LEU A 49 -2.168 4.950 -3.952 1.00 0.00 C ATOM 743 CD2 LEU A 49 -3.446 7.034 -3.478 1.00 0.00 C ATOM 0 H LEU A 49 -0.133 6.256 -0.265 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.738 7.593 -0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -2.005 4.744 -1.415 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.616 5.432 -1.467 1.00 0.00 H new ATOM 0 HG LEU A 49 -1.381 6.703 -3.034 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -1.994 5.307 -4.967 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.326 4.335 -3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.081 4.355 -3.929 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.258 7.359 -4.501 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.386 6.483 -3.439 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -3.509 7.905 -2.826 1.00 0.00 H new ATOM 755 N TYR A 50 -3.737 6.047 1.217 1.00 0.00 N ATOM 756 CA TYR A 50 -4.179 5.433 2.457 1.00 0.00 C ATOM 757 C TYR A 50 -5.463 4.666 2.197 1.00 0.00 C ATOM 758 O TYR A 50 -6.265 5.070 1.351 1.00 0.00 O ATOM 759 CB TYR A 50 -4.395 6.495 3.552 1.00 0.00 C ATOM 760 CG TYR A 50 -5.590 7.404 3.326 1.00 0.00 C ATOM 761 CD1 TYR A 50 -6.826 7.107 3.885 1.00 0.00 C ATOM 762 CD2 TYR A 50 -5.481 8.559 2.561 1.00 0.00 C ATOM 763 CE1 TYR A 50 -7.918 7.929 3.687 1.00 0.00 C ATOM 764 CE2 TYR A 50 -6.569 9.389 2.358 1.00 0.00 C ATOM 765 CZ TYR A 50 -7.786 9.068 2.923 1.00 0.00 C ATOM 766 OH TYR A 50 -8.878 9.889 2.726 1.00 0.00 O ATOM 0 H TYR A 50 -4.490 6.436 0.650 1.00 0.00 H new ATOM 0 HA TYR A 50 -3.409 4.748 2.812 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.516 5.990 4.510 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.497 7.109 3.626 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.935 6.216 4.486 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.530 8.813 2.117 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.871 7.680 4.129 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.466 10.283 1.761 1.00 0.00 H new ATOM 0 HH TYR A 50 -8.618 10.650 2.166 1.00 0.00 H new ATOM 776 N TRP A 51 -5.650 3.549 2.888 1.00 0.00 N ATOM 777 CA TRP A 51 -6.885 2.794 2.749 1.00 0.00 C ATOM 778 C TRP A 51 -8.004 3.473 3.522 1.00 0.00 C ATOM 779 O TRP A 51 -7.890 3.709 4.727 1.00 0.00 O ATOM 780 CB TRP A 51 -6.735 1.344 3.230 1.00 0.00 C ATOM 781 CG TRP A 51 -8.046 0.613 3.239 1.00 0.00 C ATOM 782 CD1 TRP A 51 -8.781 0.256 4.336 1.00 0.00 C ATOM 783 CD2 TRP A 51 -8.799 0.183 2.097 1.00 0.00 C ATOM 784 NE1 TRP A 51 -9.939 -0.373 3.943 1.00 0.00 N ATOM 785 CE2 TRP A 51 -9.973 -0.428 2.575 1.00 0.00 C ATOM 786 CE3 TRP A 51 -8.592 0.256 0.718 1.00 0.00 C ATOM 787 CZ2 TRP A 51 -10.936 -0.964 1.723 1.00 0.00 C ATOM 788 CZ3 TRP A 51 -9.548 -0.276 -0.127 1.00 0.00 C ATOM 789 CH2 TRP A 51 -10.708 -0.876 0.379 1.00 0.00 C ATOM 0 H TRP A 51 -4.973 3.152 3.540 1.00 0.00 H new ATOM 0 HA TRP A 51 -7.129 2.769 1.687 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -6.032 0.819 2.583 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -6.310 1.338 4.234 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -8.494 0.441 5.361 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -10.656 -0.739 4.569 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -7.702 0.719 0.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -11.829 -1.431 2.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -9.398 -0.228 -1.195 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -11.438 -1.278 -0.308 1.00 0.00 H new ATOM 800 N ASP A 52 -9.075 3.794 2.824 1.00 0.00 N ATOM 801 CA ASP A 52 -10.247 4.361 3.457 1.00 0.00 C ATOM 802 C ASP A 52 -11.342 3.306 3.521 1.00 0.00 C ATOM 803 O ASP A 52 -11.771 2.787 2.490 1.00 0.00 O ATOM 804 CB ASP A 52 -10.729 5.586 2.683 1.00 0.00 C ATOM 805 CG ASP A 52 -11.805 6.348 3.421 1.00 0.00 C ATOM 806 OD1 ASP A 52 -12.915 5.808 3.577 1.00 0.00 O ATOM 807 OD2 ASP A 52 -11.548 7.498 3.829 1.00 0.00 O ATOM 0 H ASP A 52 -9.157 3.671 1.815 1.00 0.00 H new ATOM 0 HA ASP A 52 -9.994 4.678 4.469 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -9.884 6.248 2.493 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -11.112 5.271 1.712 1.00 0.00 H new ATOM 812 N GLY A 53 -11.784 2.987 4.730 1.00 0.00 N ATOM 813 CA GLY A 53 -12.744 1.914 4.916 1.00 0.00 C ATOM 814 C GLY A 53 -14.168 2.319 4.585 1.00 0.00 C ATOM 815 O GLY A 53 -15.062 1.471 4.514 1.00 0.00 O ATOM 0 H GLY A 53 -11.494 3.454 5.589 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -12.459 1.068 4.290 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -12.702 1.573 5.950 1.00 0.00 H new ATOM 819 N GLU A 54 -14.383 3.608 4.383 1.00 0.00 N ATOM 820 CA GLU A 54 -15.705 4.123 4.070 1.00 0.00 C ATOM 821 C GLU A 54 -15.851 4.297 2.564 1.00 0.00 C ATOM 822 O GLU A 54 -16.874 3.941 1.980 1.00 0.00 O ATOM 823 CB GLU A 54 -15.930 5.459 4.786 1.00 0.00 C ATOM 824 CG GLU A 54 -17.344 5.997 4.655 1.00 0.00 C ATOM 825 CD GLU A 54 -18.380 5.066 5.244 1.00 0.00 C ATOM 826 OE1 GLU A 54 -19.407 4.814 4.582 1.00 0.00 O ATOM 827 OE2 GLU A 54 -18.173 4.578 6.376 1.00 0.00 O ATOM 0 H GLU A 54 -13.655 4.320 4.431 1.00 0.00 H new ATOM 0 HA GLU A 54 -16.456 3.412 4.415 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -15.695 5.338 5.843 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -15.233 6.196 4.387 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -17.407 6.965 5.152 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -17.569 6.164 3.602 1.00 0.00 H new ATOM 834 N LYS A 55 -14.814 4.839 1.941 1.00 0.00 N ATOM 835 CA LYS A 55 -14.807 5.047 0.499 1.00 0.00 C ATOM 836 C LYS A 55 -14.468 3.747 -0.223 1.00 0.00 C ATOM 837 O LYS A 55 -14.726 3.597 -1.419 1.00 0.00 O ATOM 838 CB LYS A 55 -13.781 6.114 0.116 1.00 0.00 C ATOM 839 CG LYS A 55 -13.913 7.411 0.892 1.00 0.00 C ATOM 840 CD LYS A 55 -12.722 8.322 0.640 1.00 0.00 C ATOM 841 CE LYS A 55 -12.733 9.513 1.580 1.00 0.00 C ATOM 842 NZ LYS A 55 -11.495 10.333 1.472 1.00 0.00 N ATOM 0 H LYS A 55 -13.963 5.144 2.414 1.00 0.00 H new ATOM 0 HA LYS A 55 -15.801 5.380 0.201 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -12.780 5.711 0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -13.877 6.329 -0.948 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -14.832 7.920 0.602 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.991 7.195 1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.797 7.760 0.771 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.739 8.670 -0.393 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -13.599 10.137 1.361 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.845 9.162 2.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -11.648 11.254 1.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -10.709 9.839 1.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -11.262 10.479 0.469 1.00 0.00 H new ATOM 856 N GLU A 56 -13.884 2.814 0.537 1.00 0.00 N ATOM 857 CA GLU A 56 -13.470 1.510 0.024 1.00 0.00 C ATOM 858 C GLU A 56 -12.474 1.673 -1.116 1.00 0.00 C ATOM 859 O GLU A 56 -12.607 1.054 -2.171 1.00 0.00 O ATOM 860 CB GLU A 56 -14.685 0.703 -0.431 1.00 0.00 C ATOM 861 CG GLU A 56 -15.682 0.447 0.687 1.00 0.00 C ATOM 862 CD GLU A 56 -16.963 -0.184 0.193 1.00 0.00 C ATOM 863 OE1 GLU A 56 -17.687 0.461 -0.594 1.00 0.00 O ATOM 864 OE2 GLU A 56 -17.257 -1.329 0.598 1.00 0.00 O ATOM 0 H GLU A 56 -13.686 2.946 1.529 1.00 0.00 H new ATOM 0 HA GLU A 56 -12.979 0.964 0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -15.185 1.235 -1.241 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -14.349 -0.252 -0.836 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -15.226 -0.203 1.433 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -15.914 1.389 1.184 1.00 0.00 H new ATOM 871 N THR A 57 -11.469 2.503 -0.885 1.00 0.00 N ATOM 872 CA THR A 57 -10.497 2.819 -1.912 1.00 0.00 C ATOM 873 C THR A 57 -9.210 3.346 -1.284 1.00 0.00 C ATOM 874 O THR A 57 -9.217 3.822 -0.145 1.00 0.00 O ATOM 875 CB THR A 57 -11.069 3.874 -2.895 1.00 0.00 C ATOM 876 OG1 THR A 57 -10.148 4.123 -3.966 1.00 0.00 O ATOM 877 CG2 THR A 57 -11.376 5.183 -2.177 1.00 0.00 C ATOM 0 H THR A 57 -11.308 2.969 0.008 1.00 0.00 H new ATOM 0 HA THR A 57 -10.275 1.905 -2.463 1.00 0.00 H new ATOM 0 HB THR A 57 -11.995 3.471 -3.305 1.00 0.00 H new ATOM 0 HG1 THR A 57 -10.528 4.790 -4.576 1.00 0.00 H new ATOM 0 HG21 THR A 57 -11.776 5.904 -2.890 1.00 0.00 H new ATOM 0 HG22 THR A 57 -12.111 5.004 -1.392 1.00 0.00 H new ATOM 0 HG23 THR A 57 -10.462 5.579 -1.735 1.00 0.00 H new ATOM 885 N TYR A 58 -8.107 3.223 -2.011 1.00 0.00 N ATOM 886 CA TYR A 58 -6.855 3.841 -1.605 1.00 0.00 C ATOM 887 C TYR A 58 -6.839 5.278 -2.097 1.00 0.00 C ATOM 888 O TYR A 58 -6.713 5.536 -3.296 1.00 0.00 O ATOM 889 CB TYR A 58 -5.650 3.088 -2.170 1.00 0.00 C ATOM 890 CG TYR A 58 -5.637 1.610 -1.849 1.00 0.00 C ATOM 891 CD1 TYR A 58 -6.151 0.681 -2.745 1.00 0.00 C ATOM 892 CD2 TYR A 58 -5.108 1.143 -0.651 1.00 0.00 C ATOM 893 CE1 TYR A 58 -6.137 -0.670 -2.458 1.00 0.00 C ATOM 894 CE2 TYR A 58 -5.091 -0.207 -0.358 1.00 0.00 C ATOM 895 CZ TYR A 58 -5.606 -1.110 -1.265 1.00 0.00 C ATOM 896 OH TYR A 58 -5.590 -2.454 -0.979 1.00 0.00 O ATOM 0 H TYR A 58 -8.056 2.700 -2.885 1.00 0.00 H new ATOM 0 HA TYR A 58 -6.785 3.809 -0.518 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -5.632 3.214 -3.253 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -4.738 3.541 -1.782 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -6.568 1.021 -3.681 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -4.704 1.847 0.062 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.541 -1.379 -3.166 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -4.676 -0.554 0.577 1.00 0.00 H new ATOM 0 HH TYR A 58 -4.820 -2.658 -0.408 1.00 0.00 H new ATOM 906 N VAL A 59 -6.973 6.207 -1.171 1.00 0.00 N ATOM 907 CA VAL A 59 -7.110 7.612 -1.513 1.00 0.00 C ATOM 908 C VAL A 59 -5.787 8.320 -1.289 1.00 0.00 C ATOM 909 O VAL A 59 -5.047 7.977 -0.368 1.00 0.00 O ATOM 910 CB VAL A 59 -8.194 8.305 -0.658 1.00 0.00 C ATOM 911 CG1 VAL A 59 -8.964 9.327 -1.480 1.00 0.00 C ATOM 912 CG2 VAL A 59 -9.145 7.292 -0.041 1.00 0.00 C ATOM 0 H VAL A 59 -6.990 6.014 -0.170 1.00 0.00 H new ATOM 0 HA VAL A 59 -7.406 7.670 -2.560 1.00 0.00 H new ATOM 0 HB VAL A 59 -7.687 8.827 0.153 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -9.721 9.801 -0.855 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -8.276 10.085 -1.855 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -9.447 8.829 -2.320 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -9.895 7.813 0.554 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -9.638 6.727 -0.832 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -8.585 6.609 0.598 1.00 0.00 H new ATOM 922 N PRO A 60 -5.453 9.283 -2.152 1.00 0.00 N ATOM 923 CA PRO A 60 -4.240 10.078 -2.013 1.00 0.00 C ATOM 924 C PRO A 60 -4.166 10.769 -0.664 1.00 0.00 C ATOM 925 O PRO A 60 -5.114 11.433 -0.237 1.00 0.00 O ATOM 926 CB PRO A 60 -4.345 11.107 -3.134 1.00 0.00 C ATOM 927 CG PRO A 60 -5.266 10.499 -4.130 1.00 0.00 C ATOM 928 CD PRO A 60 -6.217 9.643 -3.353 1.00 0.00 C ATOM 0 HA PRO A 60 -3.342 9.463 -2.075 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -4.734 12.055 -2.764 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -3.369 11.313 -3.573 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -5.801 11.269 -4.686 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.714 9.905 -4.858 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.129 10.184 -3.101 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -6.516 8.760 -3.918 1.00 0.00 H new ATOM 936 N ALA A 61 -3.028 10.619 -0.006 1.00 0.00 N ATOM 937 CA ALA A 61 -2.829 11.162 1.332 1.00 0.00 C ATOM 938 C ALA A 61 -2.578 12.669 1.300 1.00 0.00 C ATOM 939 O ALA A 61 -2.350 13.282 2.346 1.00 0.00 O ATOM 940 CB ALA A 61 -1.674 10.448 2.018 1.00 0.00 C ATOM 0 H ALA A 61 -2.220 10.121 -0.379 1.00 0.00 H new ATOM 0 HA ALA A 61 -3.744 10.994 1.900 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.533 10.861 3.017 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.897 9.384 2.093 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.763 10.587 1.436 1.00 0.00 H new ATOM 946 N ALA A 62 -2.592 13.243 0.090 1.00 0.00 N ATOM 947 CA ALA A 62 -2.459 14.693 -0.127 1.00 0.00 C ATOM 948 C ALA A 62 -1.034 15.196 0.105 1.00 0.00 C ATOM 949 O ALA A 62 -0.566 16.093 -0.596 1.00 0.00 O ATOM 950 CB ALA A 62 -3.444 15.469 0.738 1.00 0.00 C ATOM 0 H ALA A 62 -2.697 12.711 -0.774 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.695 14.870 -1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.324 16.537 0.557 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.462 15.171 0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.252 15.255 1.789 1.00 0.00 H new ATOM 956 N GLU A 63 -0.348 14.618 1.082 1.00 0.00 N ATOM 957 CA GLU A 63 1.016 15.022 1.413 1.00 0.00 C ATOM 958 C GLU A 63 1.990 14.684 0.286 1.00 0.00 C ATOM 959 O GLU A 63 3.047 15.303 0.159 1.00 0.00 O ATOM 960 CB GLU A 63 1.460 14.361 2.722 1.00 0.00 C ATOM 961 CG GLU A 63 1.364 12.844 2.709 1.00 0.00 C ATOM 962 CD GLU A 63 1.780 12.232 4.027 1.00 0.00 C ATOM 963 OE1 GLU A 63 0.911 12.057 4.903 1.00 0.00 O ATOM 964 OE2 GLU A 63 2.980 11.943 4.198 1.00 0.00 O ATOM 0 H GLU A 63 -0.714 13.864 1.663 1.00 0.00 H new ATOM 0 HA GLU A 63 1.023 16.104 1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 63 2.490 14.648 2.932 1.00 0.00 H new ATOM 0 HB3 GLU A 63 0.849 14.747 3.538 1.00 0.00 H new ATOM 0 HG2 GLU A 63 0.340 12.549 2.481 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.994 12.449 1.912 1.00 0.00 H new ATOM 971 N SER A 64 1.638 13.696 -0.520 1.00 0.00 N ATOM 972 CA SER A 64 2.435 13.326 -1.674 1.00 0.00 C ATOM 973 C SER A 64 1.514 12.872 -2.800 1.00 0.00 C ATOM 974 O SER A 64 1.132 11.686 -2.818 1.00 0.00 O ATOM 975 CB SER A 64 3.433 12.219 -1.315 1.00 0.00 C ATOM 976 OG SER A 64 4.293 12.627 -0.262 1.00 0.00 O ATOM 977 OXT SER A 64 1.147 13.718 -3.645 1.00 0.00 O ATOM 0 H SER A 64 0.797 13.132 -0.393 1.00 0.00 H new ATOM 0 HA SER A 64 3.006 14.194 -2.004 1.00 0.00 H new ATOM 0 HB2 SER A 64 2.892 11.320 -1.019 1.00 0.00 H new ATOM 0 HB3 SER A 64 4.025 11.961 -2.193 1.00 0.00 H new ATOM 0 HG SER A 64 4.918 11.903 -0.051 1.00 0.00 H new TER 983 SER A 64