USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 488 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 46 THR OG1 : rot -90:sc= 0.459 USER MOD Set 1.2: A 51 THR OG1 : rot -87:sc= 0.792 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.504 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 MET CE :methyl -172:sc= -3.2 (180deg=-3.52) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 156:sc= -0.327 (180deg=-1.44) USER MOD Single : A 47 SER OG : rot 88:sc= 1.24 USER MOD Single : A 48 LYS NZ :NH3+ -156:sc= -0.147 (180deg=-0.65) USER MOD Single : A 56 SER OG : rot -146:sc= 1.14 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 GLN :FLIP amide:sc= -1.66 F(o=-2.2,f=-1.7) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.349 -13.137 -3.094 1.00 0.00 N ATOM 2 CA GLY A 1 -20.163 -12.816 -3.868 1.00 0.00 C ATOM 3 C GLY A 1 -19.999 -11.325 -4.086 1.00 0.00 C ATOM 4 O GLY A 1 -20.731 -10.721 -4.869 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.416 -14.168 -2.973 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.288 -12.682 -2.161 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.193 -12.792 -3.593 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.283 -13.204 -3.356 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.217 -13.318 -4.834 1.00 0.00 H new ATOM 8 N SER A 2 -19.036 -10.729 -3.390 1.00 0.00 N ATOM 9 CA SER A 2 -18.782 -9.298 -3.507 1.00 0.00 C ATOM 10 C SER A 2 -17.920 -8.998 -4.729 1.00 0.00 C ATOM 11 O SER A 2 -16.841 -9.566 -4.896 1.00 0.00 O ATOM 12 CB SER A 2 -18.095 -8.775 -2.244 1.00 0.00 C ATOM 13 OG SER A 2 -17.993 -7.362 -2.266 1.00 0.00 O ATOM 0 H SER A 2 -18.419 -11.215 -2.739 1.00 0.00 H new ATOM 0 HA SER A 2 -19.740 -8.793 -3.626 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.657 -9.088 -1.364 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.101 -9.213 -2.159 1.00 0.00 H new ATOM 0 HG SER A 2 -17.552 -7.053 -1.447 1.00 0.00 H new ATOM 19 N SER A 3 -18.405 -8.100 -5.582 1.00 0.00 N ATOM 20 CA SER A 3 -17.682 -7.726 -6.791 1.00 0.00 C ATOM 21 C SER A 3 -16.341 -7.085 -6.446 1.00 0.00 C ATOM 22 O SER A 3 -16.236 -6.316 -5.492 1.00 0.00 O ATOM 23 CB SER A 3 -18.519 -6.763 -7.634 1.00 0.00 C ATOM 24 OG SER A 3 -19.810 -7.292 -7.882 1.00 0.00 O ATOM 0 H SER A 3 -19.296 -7.619 -5.457 1.00 0.00 H new ATOM 0 HA SER A 3 -17.494 -8.632 -7.367 1.00 0.00 H new ATOM 0 HB2 SER A 3 -18.607 -5.806 -7.119 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.014 -6.570 -8.580 1.00 0.00 H new ATOM 0 HG SER A 3 -20.326 -6.657 -8.421 1.00 0.00 H new ATOM 30 N GLY A 4 -15.318 -7.407 -7.232 1.00 0.00 N ATOM 31 CA GLY A 4 -13.997 -6.855 -6.995 1.00 0.00 C ATOM 32 C GLY A 4 -13.452 -7.223 -5.629 1.00 0.00 C ATOM 33 O GLY A 4 -14.205 -7.334 -4.662 1.00 0.00 O ATOM 0 H GLY A 4 -15.381 -8.041 -8.029 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.313 -7.214 -7.764 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.038 -5.770 -7.086 1.00 0.00 H new ATOM 37 N SER A 5 -12.139 -7.415 -5.550 1.00 0.00 N ATOM 38 CA SER A 5 -11.494 -7.778 -4.294 1.00 0.00 C ATOM 39 C SER A 5 -11.545 -6.620 -3.302 1.00 0.00 C ATOM 40 O SER A 5 -11.212 -5.484 -3.639 1.00 0.00 O ATOM 41 CB SER A 5 -10.041 -8.188 -4.542 1.00 0.00 C ATOM 42 OG SER A 5 -9.306 -8.222 -3.331 1.00 0.00 O ATOM 0 H SER A 5 -11.501 -7.325 -6.341 1.00 0.00 H new ATOM 0 HA SER A 5 -12.035 -8.623 -3.868 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.013 -9.169 -5.016 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.575 -7.486 -5.234 1.00 0.00 H new ATOM 0 HG SER A 5 -8.381 -8.488 -3.517 1.00 0.00 H new ATOM 48 N SER A 6 -11.965 -6.917 -2.076 1.00 0.00 N ATOM 49 CA SER A 6 -12.064 -5.901 -1.035 1.00 0.00 C ATOM 50 C SER A 6 -10.738 -5.166 -0.865 1.00 0.00 C ATOM 51 O SER A 6 -9.680 -5.786 -0.771 1.00 0.00 O ATOM 52 CB SER A 6 -12.480 -6.540 0.292 1.00 0.00 C ATOM 53 OG SER A 6 -12.331 -5.627 1.366 1.00 0.00 O ATOM 0 H SER A 6 -12.242 -7.853 -1.780 1.00 0.00 H new ATOM 0 HA SER A 6 -12.823 -5.179 -1.337 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.517 -6.869 0.231 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.874 -7.427 0.478 1.00 0.00 H new ATOM 0 HG SER A 6 -12.605 -6.058 2.202 1.00 0.00 H new ATOM 59 N GLY A 7 -10.805 -3.839 -0.826 1.00 0.00 N ATOM 60 CA GLY A 7 -9.604 -3.040 -0.668 1.00 0.00 C ATOM 61 C GLY A 7 -9.702 -2.069 0.492 1.00 0.00 C ATOM 62 O GLY A 7 -10.563 -1.189 0.505 1.00 0.00 O ATOM 0 H GLY A 7 -11.670 -3.303 -0.901 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.750 -3.700 -0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.417 -2.485 -1.587 1.00 0.00 H new ATOM 66 N LYS A 8 -8.819 -2.229 1.472 1.00 0.00 N ATOM 67 CA LYS A 8 -8.809 -1.361 2.643 1.00 0.00 C ATOM 68 C LYS A 8 -8.025 -0.082 2.366 1.00 0.00 C ATOM 69 O LYS A 8 -7.256 -0.009 1.408 1.00 0.00 O ATOM 70 CB LYS A 8 -8.202 -2.093 3.842 1.00 0.00 C ATOM 71 CG LYS A 8 -9.193 -2.977 4.580 1.00 0.00 C ATOM 72 CD LYS A 8 -8.714 -3.298 5.986 1.00 0.00 C ATOM 73 CE LYS A 8 -9.495 -4.455 6.590 1.00 0.00 C ATOM 74 NZ LYS A 8 -8.727 -5.140 7.667 1.00 0.00 N ATOM 0 H LYS A 8 -8.100 -2.953 1.478 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.840 -1.092 2.873 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.367 -2.705 3.499 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.795 -1.359 4.537 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.161 -2.478 4.629 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.340 -3.903 4.024 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.653 -3.547 5.962 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.821 -2.416 6.618 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.437 -4.085 6.995 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.744 -5.173 5.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.293 -5.922 8.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.839 -5.515 7.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.512 -4.461 8.425 1.00 0.00 H new ATOM 88 N VAL A 9 -8.225 0.925 3.211 1.00 0.00 N ATOM 89 CA VAL A 9 -7.535 2.200 3.058 1.00 0.00 C ATOM 90 C VAL A 9 -6.611 2.470 4.239 1.00 0.00 C ATOM 91 O VAL A 9 -7.066 2.793 5.337 1.00 0.00 O ATOM 92 CB VAL A 9 -8.533 3.365 2.923 1.00 0.00 C ATOM 93 CG1 VAL A 9 -7.795 4.681 2.732 1.00 0.00 C ATOM 94 CG2 VAL A 9 -9.495 3.113 1.773 1.00 0.00 C ATOM 0 H VAL A 9 -8.859 0.882 4.009 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.942 2.132 2.146 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.113 3.431 3.843 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.517 5.493 2.638 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.151 4.865 3.592 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.188 4.630 1.828 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.193 3.947 1.693 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.934 3.019 0.843 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.049 2.193 1.957 1.00 0.00 H new ATOM 104 N PHE A 10 -5.309 2.336 4.008 1.00 0.00 N ATOM 105 CA PHE A 10 -4.319 2.565 5.054 1.00 0.00 C ATOM 106 C PHE A 10 -3.583 3.882 4.827 1.00 0.00 C ATOM 107 O PHE A 10 -3.244 4.229 3.695 1.00 0.00 O ATOM 108 CB PHE A 10 -3.318 1.409 5.100 1.00 0.00 C ATOM 109 CG PHE A 10 -3.871 0.162 5.728 1.00 0.00 C ATOM 110 CD1 PHE A 10 -4.839 -0.586 5.077 1.00 0.00 C ATOM 111 CD2 PHE A 10 -3.423 -0.263 6.968 1.00 0.00 C ATOM 112 CE1 PHE A 10 -5.350 -1.734 5.653 1.00 0.00 C ATOM 113 CE2 PHE A 10 -3.930 -1.410 7.549 1.00 0.00 C ATOM 114 CZ PHE A 10 -4.895 -2.147 6.890 1.00 0.00 C ATOM 0 H PHE A 10 -4.915 2.070 3.106 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.842 2.621 6.009 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.991 1.181 4.085 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.435 1.725 5.656 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.198 -0.269 4.109 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.668 0.309 7.487 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.105 -2.308 5.136 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.572 -1.730 8.517 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.293 -3.044 7.341 1.00 0.00 H new ATOM 124 N ARG A 11 -3.339 4.612 5.910 1.00 0.00 N ATOM 125 CA ARG A 11 -2.644 5.891 5.830 1.00 0.00 C ATOM 126 C ARG A 11 -1.208 5.762 6.329 1.00 0.00 C ATOM 127 O ARG A 11 -0.923 4.977 7.233 1.00 0.00 O ATOM 128 CB ARG A 11 -3.387 6.951 6.646 1.00 0.00 C ATOM 129 CG ARG A 11 -2.901 8.368 6.389 1.00 0.00 C ATOM 130 CD ARG A 11 -3.540 9.358 7.350 1.00 0.00 C ATOM 131 NE ARG A 11 -3.082 9.162 8.723 1.00 0.00 N ATOM 132 CZ ARG A 11 -3.474 9.917 9.743 1.00 0.00 C ATOM 133 NH1 ARG A 11 -4.327 10.913 9.546 1.00 0.00 N ATOM 134 NH2 ARG A 11 -3.013 9.677 10.964 1.00 0.00 N ATOM 0 H ARG A 11 -3.613 4.339 6.854 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.620 6.198 4.785 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.451 6.894 6.417 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.276 6.725 7.706 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.817 8.406 6.493 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.133 8.653 5.363 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.307 10.374 7.032 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.624 9.253 7.311 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.425 8.404 8.909 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.684 11.101 8.609 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.626 11.491 10.331 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.357 8.912 11.120 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.315 10.258 11.746 1.00 0.00 H new ATOM 148 N ALA A 12 -0.309 6.539 5.735 1.00 0.00 N ATOM 149 CA ALA A 12 1.097 6.513 6.120 1.00 0.00 C ATOM 150 C ALA A 12 1.351 7.406 7.329 1.00 0.00 C ATOM 151 O ALA A 12 1.303 8.633 7.229 1.00 0.00 O ATOM 152 CB ALA A 12 1.972 6.941 4.952 1.00 0.00 C ATOM 0 H ALA A 12 -0.529 7.195 4.985 1.00 0.00 H new ATOM 0 HA ALA A 12 1.354 5.490 6.396 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.019 6.917 5.254 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.820 6.260 4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.705 7.953 4.649 1.00 0.00 H new ATOM 158 N LEU A 13 1.621 6.784 8.472 1.00 0.00 N ATOM 159 CA LEU A 13 1.883 7.524 9.702 1.00 0.00 C ATOM 160 C LEU A 13 3.148 8.366 9.573 1.00 0.00 C ATOM 161 O LEU A 13 3.293 9.392 10.237 1.00 0.00 O ATOM 162 CB LEU A 13 2.017 6.559 10.881 1.00 0.00 C ATOM 163 CG LEU A 13 0.844 5.604 11.104 1.00 0.00 C ATOM 164 CD1 LEU A 13 1.215 4.527 12.112 1.00 0.00 C ATOM 165 CD2 LEU A 13 -0.387 6.370 11.568 1.00 0.00 C ATOM 0 H LEU A 13 1.664 5.770 8.573 1.00 0.00 H new ATOM 0 HA LEU A 13 1.041 8.193 9.881 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.920 5.966 10.738 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.160 7.144 11.789 1.00 0.00 H new ATOM 0 HG LEU A 13 0.610 5.120 10.156 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.367 3.857 12.257 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.067 3.958 11.740 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.477 4.993 13.062 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.212 5.674 11.722 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.165 6.882 12.504 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.666 7.103 10.811 1.00 0.00 H new ATOM 177 N TYR A 14 4.060 7.926 8.713 1.00 0.00 N ATOM 178 CA TYR A 14 5.313 8.639 8.496 1.00 0.00 C ATOM 179 C TYR A 14 5.949 8.232 7.171 1.00 0.00 C ATOM 180 O TYR A 14 5.729 7.126 6.675 1.00 0.00 O ATOM 181 CB TYR A 14 6.284 8.367 9.646 1.00 0.00 C ATOM 182 CG TYR A 14 5.599 8.123 10.972 1.00 0.00 C ATOM 183 CD1 TYR A 14 5.318 9.175 11.835 1.00 0.00 C ATOM 184 CD2 TYR A 14 5.233 6.840 11.361 1.00 0.00 C ATOM 185 CE1 TYR A 14 4.693 8.957 13.047 1.00 0.00 C ATOM 186 CE2 TYR A 14 4.607 6.613 12.572 1.00 0.00 C ATOM 187 CZ TYR A 14 4.340 7.674 13.411 1.00 0.00 C ATOM 188 OH TYR A 14 3.716 7.452 14.618 1.00 0.00 O ATOM 0 H TYR A 14 3.955 7.079 8.155 1.00 0.00 H new ATOM 0 HA TYR A 14 5.093 9.706 8.460 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.895 7.499 9.397 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.961 9.215 9.747 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.593 10.181 11.553 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.441 6.007 10.706 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.482 9.786 13.706 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.328 5.610 12.860 1.00 0.00 H new ATOM 0 HH TYR A 14 3.534 6.495 14.721 1.00 0.00 H new ATOM 198 N THR A 15 6.742 9.134 6.601 1.00 0.00 N ATOM 199 CA THR A 15 7.411 8.872 5.333 1.00 0.00 C ATOM 200 C THR A 15 8.295 7.633 5.424 1.00 0.00 C ATOM 201 O THR A 15 9.136 7.522 6.316 1.00 0.00 O ATOM 202 CB THR A 15 8.272 10.071 4.893 1.00 0.00 C ATOM 203 OG1 THR A 15 7.459 11.245 4.788 1.00 0.00 O ATOM 204 CG2 THR A 15 8.945 9.793 3.557 1.00 0.00 C ATOM 0 H THR A 15 6.937 10.053 6.998 1.00 0.00 H new ATOM 0 HA THR A 15 6.629 8.705 4.592 1.00 0.00 H new ATOM 0 HB THR A 15 9.045 10.230 5.645 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.014 12.003 4.510 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.547 10.654 3.267 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.586 8.916 3.648 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.185 9.610 2.798 1.00 0.00 H new ATOM 212 N PHE A 16 8.099 6.703 4.495 1.00 0.00 N ATOM 213 CA PHE A 16 8.879 5.471 4.471 1.00 0.00 C ATOM 214 C PHE A 16 9.739 5.395 3.213 1.00 0.00 C ATOM 215 O PHE A 16 9.387 5.955 2.175 1.00 0.00 O ATOM 216 CB PHE A 16 7.953 4.255 4.543 1.00 0.00 C ATOM 217 CG PHE A 16 8.639 2.959 4.218 1.00 0.00 C ATOM 218 CD1 PHE A 16 9.579 2.421 5.082 1.00 0.00 C ATOM 219 CD2 PHE A 16 8.344 2.279 3.047 1.00 0.00 C ATOM 220 CE1 PHE A 16 10.212 1.228 4.785 1.00 0.00 C ATOM 221 CE2 PHE A 16 8.973 1.086 2.745 1.00 0.00 C ATOM 222 CZ PHE A 16 9.909 0.560 3.615 1.00 0.00 C ATOM 0 H PHE A 16 7.407 6.779 3.749 1.00 0.00 H new ATOM 0 HA PHE A 16 9.537 5.471 5.340 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.528 4.191 5.545 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.122 4.400 3.853 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.820 2.939 5.998 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.614 2.686 2.363 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.943 0.819 5.467 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.733 0.565 1.830 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.403 -0.372 3.380 1.00 0.00 H new ATOM 232 N GLU A 17 10.867 4.700 3.315 1.00 0.00 N ATOM 233 CA GLU A 17 11.778 4.552 2.185 1.00 0.00 C ATOM 234 C GLU A 17 11.986 3.080 1.842 1.00 0.00 C ATOM 235 O GLU A 17 12.513 2.300 2.636 1.00 0.00 O ATOM 236 CB GLU A 17 13.123 5.210 2.498 1.00 0.00 C ATOM 237 CG GLU A 17 13.027 6.705 2.748 1.00 0.00 C ATOM 238 CD GLU A 17 14.305 7.285 3.322 1.00 0.00 C ATOM 239 OE1 GLU A 17 14.494 7.201 4.554 1.00 0.00 O ATOM 240 OE2 GLU A 17 15.117 7.821 2.539 1.00 0.00 O ATOM 0 H GLU A 17 11.172 4.231 4.168 1.00 0.00 H new ATOM 0 HA GLU A 17 11.331 5.047 1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.557 4.731 3.376 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.806 5.032 1.668 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.791 7.211 1.812 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.203 6.903 3.434 1.00 0.00 H new ATOM 247 N PRO A 18 11.561 2.689 0.632 1.00 0.00 N ATOM 248 CA PRO A 18 11.690 1.309 0.155 1.00 0.00 C ATOM 249 C PRO A 18 13.139 0.923 -0.121 1.00 0.00 C ATOM 250 O PRO A 18 13.778 1.475 -1.017 1.00 0.00 O ATOM 251 CB PRO A 18 10.879 1.305 -1.143 1.00 0.00 C ATOM 252 CG PRO A 18 10.902 2.719 -1.609 1.00 0.00 C ATOM 253 CD PRO A 18 10.923 3.565 -0.366 1.00 0.00 C ATOM 0 HA PRO A 18 11.341 0.588 0.894 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.320 0.637 -1.883 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.859 0.961 -0.971 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.779 2.912 -2.227 1.00 0.00 H new ATOM 0 HG3 PRO A 18 10.027 2.943 -2.219 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.490 4.484 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.918 3.856 -0.061 1.00 0.00 H new ATOM 261 N ARG A 19 13.652 -0.027 0.654 1.00 0.00 N ATOM 262 CA ARG A 19 15.026 -0.485 0.493 1.00 0.00 C ATOM 263 C ARG A 19 15.178 -1.312 -0.780 1.00 0.00 C ATOM 264 O ARG A 19 16.261 -1.386 -1.361 1.00 0.00 O ATOM 265 CB ARG A 19 15.456 -1.313 1.706 1.00 0.00 C ATOM 266 CG ARG A 19 16.084 -0.487 2.816 1.00 0.00 C ATOM 267 CD ARG A 19 15.128 0.582 3.324 1.00 0.00 C ATOM 268 NE ARG A 19 15.225 1.816 2.550 1.00 0.00 N ATOM 269 CZ ARG A 19 16.161 2.737 2.749 1.00 0.00 C ATOM 270 NH1 ARG A 19 17.076 2.564 3.693 1.00 0.00 N ATOM 271 NH2 ARG A 19 16.183 3.835 2.003 1.00 0.00 N ATOM 0 H ARG A 19 13.136 -0.494 1.400 1.00 0.00 H new ATOM 0 HA ARG A 19 15.668 0.393 0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.587 -1.838 2.103 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.168 -2.073 1.383 1.00 0.00 H new ATOM 0 HG2 ARG A 19 16.371 -1.141 3.639 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.996 -0.016 2.449 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.106 0.205 3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 19 15.344 0.793 4.371 1.00 0.00 H new ATOM 0 HE ARG A 19 14.536 1.980 1.816 1.00 0.00 H new ATOM 0 HH11 ARG A 19 17.062 1.722 4.268 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.794 3.273 3.844 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.481 3.972 1.276 1.00 0.00 H new ATOM 0 HH22 ARG A 19 16.902 4.542 2.157 1.00 0.00 H new ATOM 285 N THR A 20 14.084 -1.933 -1.210 1.00 0.00 N ATOM 286 CA THR A 20 14.095 -2.756 -2.413 1.00 0.00 C ATOM 287 C THR A 20 13.289 -2.105 -3.532 1.00 0.00 C ATOM 288 O THR A 20 12.322 -1.382 -3.293 1.00 0.00 O ATOM 289 CB THR A 20 13.528 -4.161 -2.138 1.00 0.00 C ATOM 290 OG1 THR A 20 12.097 -4.119 -2.129 1.00 0.00 O ATOM 291 CG2 THR A 20 14.033 -4.697 -0.807 1.00 0.00 C ATOM 0 H THR A 20 13.179 -1.881 -0.743 1.00 0.00 H new ATOM 0 HA THR A 20 15.136 -2.847 -2.724 1.00 0.00 H new ATOM 0 HB THR A 20 13.866 -4.827 -2.932 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.744 -5.017 -1.955 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.619 -5.691 -0.634 1.00 0.00 H new ATOM 0 HG22 THR A 20 15.121 -4.756 -0.828 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.721 -4.029 -0.004 1.00 0.00 H new ATOM 299 N PRO A 21 13.695 -2.367 -4.783 1.00 0.00 N ATOM 300 CA PRO A 21 13.023 -1.817 -5.964 1.00 0.00 C ATOM 301 C PRO A 21 11.641 -2.424 -6.180 1.00 0.00 C ATOM 302 O PRO A 21 10.939 -2.072 -7.128 1.00 0.00 O ATOM 303 CB PRO A 21 13.959 -2.195 -7.114 1.00 0.00 C ATOM 304 CG PRO A 21 14.689 -3.399 -6.627 1.00 0.00 C ATOM 305 CD PRO A 21 14.840 -3.220 -5.142 1.00 0.00 C ATOM 0 HA PRO A 21 12.851 -0.745 -5.872 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.400 -2.412 -8.024 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.647 -1.383 -7.348 1.00 0.00 H new ATOM 0 HG2 PRO A 21 14.136 -4.310 -6.856 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.662 -3.487 -7.110 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.810 -4.175 -4.617 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.789 -2.747 -4.889 1.00 0.00 H new ATOM 313 N ASP A 22 11.257 -3.338 -5.296 1.00 0.00 N ATOM 314 CA ASP A 22 9.957 -3.993 -5.389 1.00 0.00 C ATOM 315 C ASP A 22 8.948 -3.336 -4.452 1.00 0.00 C ATOM 316 O ASP A 22 7.739 -3.480 -4.629 1.00 0.00 O ATOM 317 CB ASP A 22 10.088 -5.480 -5.056 1.00 0.00 C ATOM 318 CG ASP A 22 10.748 -6.268 -6.171 1.00 0.00 C ATOM 319 OD1 ASP A 22 10.107 -6.452 -7.226 1.00 0.00 O ATOM 320 OD2 ASP A 22 11.906 -6.700 -5.987 1.00 0.00 O ATOM 0 H ASP A 22 11.827 -3.642 -4.507 1.00 0.00 H new ATOM 0 HA ASP A 22 9.597 -3.887 -6.412 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.669 -5.594 -4.141 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.099 -5.894 -4.859 1.00 0.00 H new ATOM 325 N GLU A 23 9.455 -2.616 -3.456 1.00 0.00 N ATOM 326 CA GLU A 23 8.597 -1.939 -2.491 1.00 0.00 C ATOM 327 C GLU A 23 8.051 -0.636 -3.068 1.00 0.00 C ATOM 328 O GLU A 23 8.471 -0.194 -4.138 1.00 0.00 O ATOM 329 CB GLU A 23 9.369 -1.654 -1.201 1.00 0.00 C ATOM 330 CG GLU A 23 9.537 -2.874 -0.310 1.00 0.00 C ATOM 331 CD GLU A 23 10.642 -2.701 0.713 1.00 0.00 C ATOM 332 OE1 GLU A 23 10.789 -1.581 1.246 1.00 0.00 O ATOM 333 OE2 GLU A 23 11.361 -3.687 0.981 1.00 0.00 O ATOM 0 H GLU A 23 10.454 -2.487 -3.297 1.00 0.00 H new ATOM 0 HA GLU A 23 7.757 -2.597 -2.266 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.354 -1.262 -1.456 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.851 -0.875 -0.642 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.598 -3.075 0.206 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.753 -3.745 -0.929 1.00 0.00 H new ATOM 340 N LEU A 24 7.112 -0.027 -2.353 1.00 0.00 N ATOM 341 CA LEU A 24 6.507 1.226 -2.793 1.00 0.00 C ATOM 342 C LEU A 24 6.867 2.366 -1.846 1.00 0.00 C ATOM 343 O LEU A 24 6.791 2.221 -0.626 1.00 0.00 O ATOM 344 CB LEU A 24 4.987 1.078 -2.879 1.00 0.00 C ATOM 345 CG LEU A 24 4.200 2.369 -3.110 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.217 2.748 -4.582 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.769 2.216 -2.613 1.00 0.00 C ATOM 0 H LEU A 24 6.753 -0.380 -1.466 1.00 0.00 H new ATOM 0 HA LEU A 24 6.899 1.463 -3.782 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.754 0.385 -3.687 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.633 0.621 -1.955 1.00 0.00 H new ATOM 0 HG LEU A 24 4.677 3.170 -2.545 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.652 3.669 -4.727 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.246 2.899 -4.907 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.765 1.949 -5.169 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.223 3.144 -2.785 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.282 1.403 -3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.776 1.992 -1.546 1.00 0.00 H new ATOM 359 N TYR A 25 7.255 3.501 -2.416 1.00 0.00 N ATOM 360 CA TYR A 25 7.626 4.667 -1.623 1.00 0.00 C ATOM 361 C TYR A 25 6.439 5.609 -1.451 1.00 0.00 C ATOM 362 O TYR A 25 5.707 5.886 -2.402 1.00 0.00 O ATOM 363 CB TYR A 25 8.789 5.410 -2.283 1.00 0.00 C ATOM 364 CG TYR A 25 8.916 6.851 -1.842 1.00 0.00 C ATOM 365 CD1 TYR A 25 8.217 7.861 -2.491 1.00 0.00 C ATOM 366 CD2 TYR A 25 9.734 7.201 -0.775 1.00 0.00 C ATOM 367 CE1 TYR A 25 8.331 9.178 -2.092 1.00 0.00 C ATOM 368 CE2 TYR A 25 9.852 8.516 -0.368 1.00 0.00 C ATOM 369 CZ TYR A 25 9.149 9.501 -1.030 1.00 0.00 C ATOM 370 OH TYR A 25 9.264 10.812 -0.628 1.00 0.00 O ATOM 0 H TYR A 25 7.321 3.639 -3.425 1.00 0.00 H new ATOM 0 HA TYR A 25 7.937 4.320 -0.638 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.718 4.887 -2.057 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.661 5.380 -3.365 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.573 7.612 -3.322 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.287 6.432 -0.255 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.782 9.951 -2.609 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.491 8.771 0.464 1.00 0.00 H new ATOM 0 HH TYR A 25 9.878 10.868 0.134 1.00 0.00 H new ATOM 380 N PHE A 26 6.254 6.100 -0.230 1.00 0.00 N ATOM 381 CA PHE A 26 5.155 7.012 0.069 1.00 0.00 C ATOM 382 C PHE A 26 5.606 8.111 1.026 1.00 0.00 C ATOM 383 O PHE A 26 6.687 8.036 1.608 1.00 0.00 O ATOM 384 CB PHE A 26 3.978 6.244 0.674 1.00 0.00 C ATOM 385 CG PHE A 26 4.394 5.168 1.636 1.00 0.00 C ATOM 386 CD1 PHE A 26 4.915 3.971 1.173 1.00 0.00 C ATOM 387 CD2 PHE A 26 4.264 5.355 3.003 1.00 0.00 C ATOM 388 CE1 PHE A 26 5.300 2.979 2.056 1.00 0.00 C ATOM 389 CE2 PHE A 26 4.648 4.367 3.890 1.00 0.00 C ATOM 390 CZ PHE A 26 5.165 3.177 3.416 1.00 0.00 C ATOM 0 H PHE A 26 6.850 5.882 0.568 1.00 0.00 H new ATOM 0 HA PHE A 26 4.836 7.476 -0.864 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.322 6.946 1.189 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.395 5.795 -0.131 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.022 3.811 0.110 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.858 6.283 3.379 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.706 2.050 1.683 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.544 4.525 4.953 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.463 2.403 4.108 1.00 0.00 H new ATOM 400 N GLU A 27 4.768 9.131 1.183 1.00 0.00 N ATOM 401 CA GLU A 27 5.081 10.247 2.068 1.00 0.00 C ATOM 402 C GLU A 27 4.062 10.345 3.200 1.00 0.00 C ATOM 403 O GLU A 27 2.888 10.025 3.021 1.00 0.00 O ATOM 404 CB GLU A 27 5.114 11.558 1.281 1.00 0.00 C ATOM 405 CG GLU A 27 6.437 11.815 0.580 1.00 0.00 C ATOM 406 CD GLU A 27 6.600 13.261 0.153 1.00 0.00 C ATOM 407 OE1 GLU A 27 5.751 13.749 -0.622 1.00 0.00 O ATOM 408 OE2 GLU A 27 7.576 13.903 0.593 1.00 0.00 O ATOM 0 H GLU A 27 3.868 9.208 0.709 1.00 0.00 H new ATOM 0 HA GLU A 27 6.065 10.069 2.502 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.316 11.546 0.539 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.906 12.385 1.960 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.256 11.542 1.246 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.511 11.171 -0.296 1.00 0.00 H new ATOM 415 N GLU A 28 4.522 10.791 4.365 1.00 0.00 N ATOM 416 CA GLU A 28 3.651 10.930 5.527 1.00 0.00 C ATOM 417 C GLU A 28 2.322 11.570 5.136 1.00 0.00 C ATOM 418 O GLU A 28 2.289 12.665 4.577 1.00 0.00 O ATOM 419 CB GLU A 28 4.336 11.769 6.607 1.00 0.00 C ATOM 420 CG GLU A 28 3.454 12.045 7.814 1.00 0.00 C ATOM 421 CD GLU A 28 4.078 13.033 8.779 1.00 0.00 C ATOM 422 OE1 GLU A 28 4.982 12.628 9.541 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.664 14.211 8.774 1.00 0.00 O ATOM 0 H GLU A 28 5.492 11.062 4.529 1.00 0.00 H new ATOM 0 HA GLU A 28 3.452 9.934 5.923 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.238 11.254 6.937 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.651 12.718 6.173 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.492 12.431 7.476 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.256 11.109 8.336 1.00 0.00 H new ATOM 430 N GLY A 29 1.228 10.876 5.435 1.00 0.00 N ATOM 431 CA GLY A 29 -0.089 11.391 5.107 1.00 0.00 C ATOM 432 C GLY A 29 -0.484 11.103 3.673 1.00 0.00 C ATOM 433 O GLY A 29 -0.908 12.001 2.946 1.00 0.00 O ATOM 0 H GLY A 29 1.230 9.967 5.898 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.826 10.950 5.779 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.107 12.468 5.276 1.00 0.00 H new ATOM 437 N ASP A 30 -0.344 9.847 3.264 1.00 0.00 N ATOM 438 CA ASP A 30 -0.690 9.442 1.906 1.00 0.00 C ATOM 439 C ASP A 30 -1.575 8.200 1.918 1.00 0.00 C ATOM 440 O ASP A 30 -1.201 7.165 2.470 1.00 0.00 O ATOM 441 CB ASP A 30 0.578 9.172 1.093 1.00 0.00 C ATOM 442 CG ASP A 30 1.164 10.438 0.498 1.00 0.00 C ATOM 443 OD1 ASP A 30 1.487 11.363 1.272 1.00 0.00 O ATOM 444 OD2 ASP A 30 1.300 10.502 -0.741 1.00 0.00 O ATOM 0 H ASP A 30 0.007 9.092 3.853 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.245 10.257 1.440 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.322 8.696 1.732 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.350 8.469 0.292 1.00 0.00 H new ATOM 449 N ILE A 31 -2.749 8.310 1.306 1.00 0.00 N ATOM 450 CA ILE A 31 -3.687 7.196 1.246 1.00 0.00 C ATOM 451 C ILE A 31 -3.073 5.998 0.531 1.00 0.00 C ATOM 452 O ILE A 31 -2.240 6.156 -0.362 1.00 0.00 O ATOM 453 CB ILE A 31 -4.990 7.595 0.529 1.00 0.00 C ATOM 454 CG1 ILE A 31 -5.611 8.823 1.198 1.00 0.00 C ATOM 455 CG2 ILE A 31 -5.972 6.433 0.528 1.00 0.00 C ATOM 456 CD1 ILE A 31 -6.050 8.577 2.624 1.00 0.00 C ATOM 0 H ILE A 31 -3.073 9.160 0.844 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.918 6.922 2.276 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.755 7.848 -0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.888 9.639 1.185 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.471 9.150 0.613 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -6.888 6.731 0.018 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.529 5.582 0.011 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.204 6.152 1.555 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.480 9.490 3.035 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.797 7.783 2.643 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.190 8.280 3.223 1.00 0.00 H new ATOM 468 N ILE A 32 -3.490 4.801 0.929 1.00 0.00 N ATOM 469 CA ILE A 32 -2.983 3.576 0.323 1.00 0.00 C ATOM 470 C ILE A 32 -4.067 2.506 0.255 1.00 0.00 C ATOM 471 O ILE A 32 -4.904 2.398 1.152 1.00 0.00 O ATOM 472 CB ILE A 32 -1.777 3.019 1.104 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.752 4.126 1.360 1.00 0.00 C ATOM 474 CG2 ILE A 32 -1.141 1.866 0.344 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.409 3.687 2.223 1.00 0.00 C ATOM 0 H ILE A 32 -4.177 4.653 1.668 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.665 3.833 -0.688 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.127 2.645 2.066 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.369 4.483 0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.251 4.969 1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.291 1.483 0.908 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.874 1.071 0.209 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.802 2.216 -0.631 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.095 4.522 2.362 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.037 3.357 3.193 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.933 2.864 1.737 1.00 0.00 H new ATOM 487 N TYR A 33 -4.046 1.717 -0.813 1.00 0.00 N ATOM 488 CA TYR A 33 -5.028 0.656 -1.000 1.00 0.00 C ATOM 489 C TYR A 33 -4.395 -0.716 -0.787 1.00 0.00 C ATOM 490 O TYR A 33 -3.680 -1.222 -1.653 1.00 0.00 O ATOM 491 CB TYR A 33 -5.639 0.737 -2.400 1.00 0.00 C ATOM 492 CG TYR A 33 -6.884 1.591 -2.469 1.00 0.00 C ATOM 493 CD1 TYR A 33 -6.801 2.959 -2.697 1.00 0.00 C ATOM 494 CD2 TYR A 33 -8.145 1.030 -2.306 1.00 0.00 C ATOM 495 CE1 TYR A 33 -7.936 3.743 -2.760 1.00 0.00 C ATOM 496 CE2 TYR A 33 -9.286 1.806 -2.369 1.00 0.00 C ATOM 497 CZ TYR A 33 -9.176 3.163 -2.596 1.00 0.00 C ATOM 498 OH TYR A 33 -10.310 3.940 -2.659 1.00 0.00 O ATOM 0 H TYR A 33 -3.359 1.792 -1.563 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.816 0.791 -0.259 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.895 1.137 -3.089 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.880 -0.270 -2.741 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.832 3.417 -2.827 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.234 -0.031 -2.127 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.853 4.805 -2.937 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.258 1.354 -2.241 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.100 3.377 -2.524 1.00 0.00 H new ATOM 508 N ILE A 34 -4.663 -1.311 0.370 1.00 0.00 N ATOM 509 CA ILE A 34 -4.121 -2.625 0.696 1.00 0.00 C ATOM 510 C ILE A 34 -5.163 -3.718 0.481 1.00 0.00 C ATOM 511 O ILE A 34 -6.087 -3.877 1.279 1.00 0.00 O ATOM 512 CB ILE A 34 -3.626 -2.683 2.153 1.00 0.00 C ATOM 513 CG1 ILE A 34 -2.628 -1.555 2.421 1.00 0.00 C ATOM 514 CG2 ILE A 34 -2.994 -4.036 2.444 1.00 0.00 C ATOM 515 CD1 ILE A 34 -1.306 -1.736 1.709 1.00 0.00 C ATOM 0 H ILE A 34 -5.252 -0.905 1.097 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.277 -2.794 0.027 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.481 -2.552 2.817 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.071 -0.608 2.112 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.447 -1.488 3.494 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.649 -4.062 3.478 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.732 -4.823 2.288 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.148 -4.194 1.775 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.648 -0.899 1.945 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.841 -2.666 2.035 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.474 -1.773 0.633 1.00 0.00 H new ATOM 527 N THR A 35 -5.007 -4.471 -0.604 1.00 0.00 N ATOM 528 CA THR A 35 -5.932 -5.550 -0.925 1.00 0.00 C ATOM 529 C THR A 35 -5.314 -6.911 -0.628 1.00 0.00 C ATOM 530 O THR A 35 -6.020 -7.869 -0.312 1.00 0.00 O ATOM 531 CB THR A 35 -6.358 -5.503 -2.404 1.00 0.00 C ATOM 532 OG1 THR A 35 -5.221 -5.714 -3.248 1.00 0.00 O ATOM 533 CG2 THR A 35 -7.005 -4.167 -2.739 1.00 0.00 C ATOM 0 H THR A 35 -4.248 -4.353 -1.275 1.00 0.00 H new ATOM 0 HA THR A 35 -6.812 -5.409 -0.297 1.00 0.00 H new ATOM 0 HB THR A 35 -7.088 -6.294 -2.574 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.501 -5.684 -4.187 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.297 -4.157 -3.789 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.887 -4.023 -2.115 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.294 -3.362 -2.553 1.00 0.00 H new ATOM 541 N ASP A 36 -3.992 -6.990 -0.732 1.00 0.00 N ATOM 542 CA ASP A 36 -3.278 -8.235 -0.473 1.00 0.00 C ATOM 543 C ASP A 36 -2.552 -8.176 0.867 1.00 0.00 C ATOM 544 O ASP A 36 -1.590 -7.427 1.030 1.00 0.00 O ATOM 545 CB ASP A 36 -2.279 -8.518 -1.596 1.00 0.00 C ATOM 546 CG ASP A 36 -2.888 -9.334 -2.720 1.00 0.00 C ATOM 547 OD1 ASP A 36 -3.915 -8.899 -3.280 1.00 0.00 O ATOM 548 OD2 ASP A 36 -2.335 -10.408 -3.039 1.00 0.00 O ATOM 0 H ASP A 36 -3.393 -6.207 -0.994 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.009 -9.043 -0.435 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.909 -7.574 -1.996 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.420 -9.051 -1.188 1.00 0.00 H new ATOM 553 N MET A 37 -3.020 -8.971 1.824 1.00 0.00 N ATOM 554 CA MET A 37 -2.415 -9.009 3.150 1.00 0.00 C ATOM 555 C MET A 37 -1.950 -10.420 3.495 1.00 0.00 C ATOM 556 O MET A 37 -2.155 -10.896 4.612 1.00 0.00 O ATOM 557 CB MET A 37 -3.410 -8.516 4.202 1.00 0.00 C ATOM 558 CG MET A 37 -3.778 -7.049 4.050 1.00 0.00 C ATOM 559 SD MET A 37 -5.148 -6.562 5.117 1.00 0.00 S ATOM 560 CE MET A 37 -5.042 -4.777 5.011 1.00 0.00 C ATOM 0 H MET A 37 -3.816 -9.597 1.706 1.00 0.00 H new ATOM 0 HA MET A 37 -1.547 -8.350 3.145 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.317 -9.118 4.143 1.00 0.00 H new ATOM 0 HB3 MET A 37 -2.986 -8.675 5.194 1.00 0.00 H new ATOM 0 HG2 MET A 37 -2.908 -6.434 4.280 1.00 0.00 H new ATOM 0 HG3 MET A 37 -4.043 -6.851 3.012 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.731 -4.328 5.727 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.025 -4.459 5.238 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.306 -4.456 4.003 1.00 0.00 H new ATOM 570 N SER A 38 -1.324 -11.085 2.529 1.00 0.00 N ATOM 571 CA SER A 38 -0.834 -12.444 2.730 1.00 0.00 C ATOM 572 C SER A 38 0.348 -12.458 3.694 1.00 0.00 C ATOM 573 O SER A 38 0.564 -13.432 4.415 1.00 0.00 O ATOM 574 CB SER A 38 -0.423 -13.064 1.393 1.00 0.00 C ATOM 575 OG SER A 38 -0.132 -14.443 1.538 1.00 0.00 O ATOM 0 H SER A 38 -1.144 -10.705 1.600 1.00 0.00 H new ATOM 0 HA SER A 38 -1.641 -13.034 3.163 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.225 -12.933 0.666 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.451 -12.544 1.001 1.00 0.00 H new ATOM 0 HG SER A 38 0.126 -14.816 0.669 1.00 0.00 H new ATOM 581 N ASP A 39 1.111 -11.370 3.701 1.00 0.00 N ATOM 582 CA ASP A 39 2.271 -11.255 4.576 1.00 0.00 C ATOM 583 C ASP A 39 2.138 -10.048 5.499 1.00 0.00 C ATOM 584 O ASP A 39 2.569 -8.944 5.163 1.00 0.00 O ATOM 585 CB ASP A 39 3.552 -11.141 3.749 1.00 0.00 C ATOM 586 CG ASP A 39 4.125 -12.495 3.378 1.00 0.00 C ATOM 587 OD1 ASP A 39 4.378 -13.304 4.296 1.00 0.00 O ATOM 588 OD2 ASP A 39 4.318 -12.747 2.171 1.00 0.00 O ATOM 0 H ASP A 39 0.946 -10.555 3.110 1.00 0.00 H new ATOM 0 HA ASP A 39 2.323 -12.155 5.189 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.345 -10.576 2.840 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.296 -10.577 4.312 1.00 0.00 H new ATOM 593 N THR A 40 1.538 -10.264 6.666 1.00 0.00 N ATOM 594 CA THR A 40 1.345 -9.194 7.636 1.00 0.00 C ATOM 595 C THR A 40 2.568 -8.286 7.703 1.00 0.00 C ATOM 596 O THR A 40 2.448 -7.084 7.939 1.00 0.00 O ATOM 597 CB THR A 40 1.060 -9.755 9.042 1.00 0.00 C ATOM 598 OG1 THR A 40 2.210 -10.450 9.535 1.00 0.00 O ATOM 599 CG2 THR A 40 -0.135 -10.696 9.016 1.00 0.00 C ATOM 0 H THR A 40 1.177 -11.171 6.962 1.00 0.00 H new ATOM 0 HA THR A 40 0.484 -8.616 7.302 1.00 0.00 H new ATOM 0 HB THR A 40 0.831 -8.919 9.703 1.00 0.00 H new ATOM 0 HG1 THR A 40 2.021 -10.802 10.430 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.318 -11.080 10.020 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.016 -10.156 8.668 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.071 -11.527 8.341 1.00 0.00 H new ATOM 607 N ASN A 41 3.744 -8.868 7.492 1.00 0.00 N ATOM 608 CA ASN A 41 4.990 -8.110 7.529 1.00 0.00 C ATOM 609 C ASN A 41 5.123 -7.224 6.294 1.00 0.00 C ATOM 610 O ASN A 41 5.480 -6.051 6.396 1.00 0.00 O ATOM 611 CB ASN A 41 6.186 -9.059 7.621 1.00 0.00 C ATOM 612 CG ASN A 41 6.091 -9.995 8.811 1.00 0.00 C ATOM 613 OD1 ASN A 41 5.627 -9.472 9.939 1.00 0.00 O flip ATOM 614 ND2 ASN A 41 6.431 -11.175 8.716 1.00 0.00 N flip ATOM 0 H ASN A 41 3.861 -9.862 7.294 1.00 0.00 H new ATOM 0 HA ASN A 41 4.973 -7.472 8.413 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.252 -9.646 6.705 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.104 -8.476 7.693 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.782 -11.535 7.829 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.361 -11.793 9.525 1.00 0.00 H new ATOM 621 N TRP A 42 4.834 -7.794 5.130 1.00 0.00 N ATOM 622 CA TRP A 42 4.921 -7.056 3.875 1.00 0.00 C ATOM 623 C TRP A 42 3.590 -7.086 3.132 1.00 0.00 C ATOM 624 O TRP A 42 3.172 -8.130 2.632 1.00 0.00 O ATOM 625 CB TRP A 42 6.026 -7.639 2.992 1.00 0.00 C ATOM 626 CG TRP A 42 7.393 -7.133 3.340 1.00 0.00 C ATOM 627 CD1 TRP A 42 8.425 -7.857 3.866 1.00 0.00 C ATOM 628 CD2 TRP A 42 7.876 -5.794 3.188 1.00 0.00 C ATOM 629 NE1 TRP A 42 9.520 -7.048 4.051 1.00 0.00 N ATOM 630 CE2 TRP A 42 9.210 -5.778 3.641 1.00 0.00 C ATOM 631 CE3 TRP A 42 7.313 -4.608 2.711 1.00 0.00 C ATOM 632 CZ2 TRP A 42 9.985 -4.622 3.632 1.00 0.00 C ATOM 633 CZ3 TRP A 42 8.083 -3.461 2.702 1.00 0.00 C ATOM 634 CH2 TRP A 42 9.408 -3.474 3.160 1.00 0.00 C ATOM 0 H TRP A 42 4.537 -8.765 5.029 1.00 0.00 H new ATOM 0 HA TRP A 42 5.162 -6.019 4.108 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.015 -8.725 3.079 1.00 0.00 H new ATOM 0 HB3 TRP A 42 5.812 -7.401 1.950 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.386 -8.910 4.102 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.418 -7.345 4.432 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.293 -4.588 2.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 11.006 -4.630 3.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.657 -2.539 2.336 1.00 0.00 H new ATOM 0 HH2 TRP A 42 9.984 -2.561 3.140 1.00 0.00 H new ATOM 645 N TRP A 43 2.930 -5.936 3.063 1.00 0.00 N ATOM 646 CA TRP A 43 1.645 -5.832 2.380 1.00 0.00 C ATOM 647 C TRP A 43 1.834 -5.411 0.927 1.00 0.00 C ATOM 648 O TRP A 43 2.906 -4.944 0.539 1.00 0.00 O ATOM 649 CB TRP A 43 0.741 -4.832 3.101 1.00 0.00 C ATOM 650 CG TRP A 43 0.127 -5.381 4.353 1.00 0.00 C ATOM 651 CD1 TRP A 43 -0.023 -6.697 4.683 1.00 0.00 C ATOM 652 CD2 TRP A 43 -0.420 -4.628 5.441 1.00 0.00 C ATOM 653 NE1 TRP A 43 -0.631 -6.808 5.910 1.00 0.00 N ATOM 654 CE2 TRP A 43 -0.884 -5.553 6.397 1.00 0.00 C ATOM 655 CE3 TRP A 43 -0.561 -3.262 5.702 1.00 0.00 C ATOM 656 CZ2 TRP A 43 -1.479 -5.154 7.591 1.00 0.00 C ATOM 657 CZ3 TRP A 43 -1.152 -2.868 6.887 1.00 0.00 C ATOM 658 CH2 TRP A 43 -1.604 -3.811 7.820 1.00 0.00 C ATOM 0 H TRP A 43 3.263 -5.062 3.471 1.00 0.00 H new ATOM 0 HA TRP A 43 1.172 -6.814 2.395 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.320 -3.943 3.349 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.053 -4.517 2.424 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.290 -7.529 4.070 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.857 -7.683 6.382 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.214 -2.528 4.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.829 -5.879 8.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.268 -1.815 7.098 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.060 -3.471 8.738 1.00 0.00 H new ATOM 669 N LYS A 44 0.787 -5.577 0.126 1.00 0.00 N ATOM 670 CA LYS A 44 0.836 -5.212 -1.285 1.00 0.00 C ATOM 671 C LYS A 44 -0.362 -4.348 -1.666 1.00 0.00 C ATOM 672 O LYS A 44 -1.494 -4.827 -1.713 1.00 0.00 O ATOM 673 CB LYS A 44 0.870 -6.469 -2.157 1.00 0.00 C ATOM 674 CG LYS A 44 1.615 -6.281 -3.467 1.00 0.00 C ATOM 675 CD LYS A 44 0.693 -5.782 -4.566 1.00 0.00 C ATOM 676 CE LYS A 44 0.039 -6.935 -5.312 1.00 0.00 C ATOM 677 NZ LYS A 44 -1.252 -7.338 -4.688 1.00 0.00 N ATOM 0 H LYS A 44 -0.107 -5.962 0.430 1.00 0.00 H new ATOM 0 HA LYS A 44 1.745 -4.635 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.338 -7.278 -1.596 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.152 -6.780 -2.372 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.430 -5.571 -3.324 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.065 -7.227 -3.770 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.077 -5.143 -4.134 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.259 -5.169 -5.267 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.133 -6.646 -6.349 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.717 -7.788 -5.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -1.850 -7.806 -5.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -1.068 -7.995 -3.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -1.741 -6.494 -4.326 1.00 0.00 H new ATOM 691 N GLY A 45 -0.103 -3.073 -1.938 1.00 0.00 N ATOM 692 CA GLY A 45 -1.171 -2.164 -2.312 1.00 0.00 C ATOM 693 C GLY A 45 -0.713 -1.107 -3.298 1.00 0.00 C ATOM 694 O GLY A 45 0.434 -1.121 -3.748 1.00 0.00 O ATOM 0 H GLY A 45 0.826 -2.653 -1.906 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -1.992 -2.733 -2.749 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.560 -1.678 -1.417 1.00 0.00 H new ATOM 698 N THR A 46 -1.611 -0.187 -3.637 1.00 0.00 N ATOM 699 CA THR A 46 -1.294 0.880 -4.578 1.00 0.00 C ATOM 700 C THR A 46 -1.688 2.242 -4.018 1.00 0.00 C ATOM 701 O THR A 46 -2.821 2.439 -3.578 1.00 0.00 O ATOM 702 CB THR A 46 -2.004 0.668 -5.928 1.00 0.00 C ATOM 703 OG1 THR A 46 -1.262 -0.255 -6.733 1.00 0.00 O ATOM 704 CG2 THR A 46 -2.159 1.986 -6.671 1.00 0.00 C ATOM 0 H THR A 46 -2.564 -0.160 -3.274 1.00 0.00 H new ATOM 0 HA THR A 46 -0.216 0.853 -4.735 1.00 0.00 H new ATOM 0 HB THR A 46 -2.996 0.261 -5.731 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.610 0.235 -7.276 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.663 1.811 -7.621 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.750 2.676 -6.069 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.175 2.417 -6.856 1.00 0.00 H new ATOM 712 N SER A 47 -0.746 3.180 -4.038 1.00 0.00 N ATOM 713 CA SER A 47 -0.995 4.523 -3.528 1.00 0.00 C ATOM 714 C SER A 47 -0.967 5.547 -4.659 1.00 0.00 C ATOM 715 O SER A 47 -2.010 6.019 -5.111 1.00 0.00 O ATOM 716 CB SER A 47 0.045 4.890 -2.467 1.00 0.00 C ATOM 717 OG SER A 47 -0.131 6.224 -2.021 1.00 0.00 O ATOM 0 H SER A 47 0.196 3.035 -4.402 1.00 0.00 H new ATOM 0 HA SER A 47 -1.986 4.535 -3.074 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.036 4.207 -1.622 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.047 4.770 -2.879 1.00 0.00 H new ATOM 0 HG SER A 47 -0.773 6.239 -1.281 1.00 0.00 H new ATOM 723 N LYS A 48 0.235 5.886 -5.112 1.00 0.00 N ATOM 724 CA LYS A 48 0.403 6.852 -6.191 1.00 0.00 C ATOM 725 C LYS A 48 0.630 6.146 -7.524 1.00 0.00 C ATOM 726 O LYS A 48 1.744 5.724 -7.832 1.00 0.00 O ATOM 727 CB LYS A 48 1.577 7.786 -5.890 1.00 0.00 C ATOM 728 CG LYS A 48 1.433 9.164 -6.511 1.00 0.00 C ATOM 729 CD LYS A 48 2.037 9.215 -7.904 1.00 0.00 C ATOM 730 CE LYS A 48 1.454 10.356 -8.723 1.00 0.00 C ATOM 731 NZ LYS A 48 -0.007 10.184 -8.955 1.00 0.00 N ATOM 0 H LYS A 48 1.108 5.505 -4.748 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.512 7.440 -6.263 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.678 7.892 -4.810 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.497 7.328 -6.253 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.378 9.433 -6.561 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.920 9.903 -5.875 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.118 9.335 -7.829 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.856 8.269 -8.415 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.631 11.300 -8.208 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.969 10.415 -9.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.287 10.708 -9.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.222 9.174 -9.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.534 10.549 -8.136 1.00 0.00 H new ATOM 745 N GLY A 49 -0.433 6.021 -8.312 1.00 0.00 N ATOM 746 CA GLY A 49 -0.328 5.367 -9.603 1.00 0.00 C ATOM 747 C GLY A 49 0.780 4.332 -9.640 1.00 0.00 C ATOM 748 O GLY A 49 1.522 4.242 -10.618 1.00 0.00 O ATOM 0 H GLY A 49 -1.366 6.361 -8.079 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.277 4.887 -9.842 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.147 6.117 -10.373 1.00 0.00 H new ATOM 752 N ARG A 50 0.894 3.551 -8.570 1.00 0.00 N ATOM 753 CA ARG A 50 1.921 2.521 -8.483 1.00 0.00 C ATOM 754 C ARG A 50 1.436 1.338 -7.650 1.00 0.00 C ATOM 755 O ARG A 50 0.482 1.457 -6.879 1.00 0.00 O ATOM 756 CB ARG A 50 3.201 3.096 -7.874 1.00 0.00 C ATOM 757 CG ARG A 50 3.978 3.994 -8.823 1.00 0.00 C ATOM 758 CD ARG A 50 5.227 4.555 -8.162 1.00 0.00 C ATOM 759 NE ARG A 50 6.340 3.611 -8.205 1.00 0.00 N ATOM 760 CZ ARG A 50 7.567 3.902 -7.786 1.00 0.00 C ATOM 761 NH1 ARG A 50 7.836 5.103 -7.294 1.00 0.00 N ATOM 762 NH2 ARG A 50 8.527 2.989 -7.858 1.00 0.00 N ATOM 0 H ARG A 50 0.288 3.613 -7.752 1.00 0.00 H new ATOM 0 HA ARG A 50 2.133 2.170 -9.493 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.944 3.663 -6.979 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.843 2.274 -7.557 1.00 0.00 H new ATOM 0 HG2 ARG A 50 4.258 3.429 -9.712 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.340 4.814 -9.154 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.517 5.480 -8.661 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.006 4.808 -7.125 1.00 0.00 H new ATOM 0 HE ARG A 50 6.166 2.677 -8.577 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.100 5.807 -7.236 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.779 5.323 -6.973 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.323 2.063 -8.235 1.00 0.00 H new ATOM 0 HH22 ARG A 50 9.469 3.213 -7.536 1.00 0.00 H new ATOM 776 N THR A 51 2.098 0.196 -7.810 1.00 0.00 N ATOM 777 CA THR A 51 1.733 -1.008 -7.075 1.00 0.00 C ATOM 778 C THR A 51 2.972 -1.755 -6.595 1.00 0.00 C ATOM 779 O THR A 51 3.696 -2.352 -7.390 1.00 0.00 O ATOM 780 CB THR A 51 0.878 -1.956 -7.938 1.00 0.00 C ATOM 781 OG1 THR A 51 -0.037 -1.198 -8.737 1.00 0.00 O ATOM 782 CG2 THR A 51 0.107 -2.934 -7.065 1.00 0.00 C ATOM 0 H THR A 51 2.890 0.080 -8.442 1.00 0.00 H new ATOM 0 HA THR A 51 1.148 -0.687 -6.213 1.00 0.00 H new ATOM 0 HB THR A 51 1.545 -2.522 -8.588 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.857 -1.032 -8.227 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.489 -3.593 -7.696 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.808 -3.529 -6.479 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.551 -2.382 -6.393 1.00 0.00 H new ATOM 790 N GLY A 52 3.209 -1.719 -5.287 1.00 0.00 N ATOM 791 CA GLY A 52 4.362 -2.398 -4.723 1.00 0.00 C ATOM 792 C GLY A 52 4.149 -2.797 -3.277 1.00 0.00 C ATOM 793 O GLY A 52 3.063 -2.610 -2.726 1.00 0.00 O ATOM 0 H GLY A 52 2.624 -1.232 -4.608 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.581 -3.288 -5.314 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.233 -1.747 -4.793 1.00 0.00 H new ATOM 797 N LEU A 53 5.187 -3.351 -2.659 1.00 0.00 N ATOM 798 CA LEU A 53 5.108 -3.780 -1.267 1.00 0.00 C ATOM 799 C LEU A 53 5.112 -2.580 -0.326 1.00 0.00 C ATOM 800 O LEU A 53 5.719 -1.550 -0.621 1.00 0.00 O ATOM 801 CB LEU A 53 6.277 -4.708 -0.933 1.00 0.00 C ATOM 802 CG LEU A 53 6.204 -6.118 -1.521 1.00 0.00 C ATOM 803 CD1 LEU A 53 7.201 -7.036 -0.831 1.00 0.00 C ATOM 804 CD2 LEU A 53 4.793 -6.674 -1.400 1.00 0.00 C ATOM 0 H LEU A 53 6.092 -3.513 -3.100 1.00 0.00 H new ATOM 0 HA LEU A 53 4.171 -4.321 -1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.198 -4.239 -1.279 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.350 -4.791 0.151 1.00 0.00 H new ATOM 0 HG LEU A 53 6.462 -6.064 -2.579 1.00 0.00 H new ATOM 0 HD11 LEU A 53 7.135 -8.035 -1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.210 -6.647 -0.969 1.00 0.00 H new ATOM 0 HD13 LEU A 53 6.974 -7.085 0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.760 -7.678 -1.823 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.507 -6.714 -0.349 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.100 -6.029 -1.941 1.00 0.00 H new ATOM 816 N ILE A 54 4.433 -2.721 0.807 1.00 0.00 N ATOM 817 CA ILE A 54 4.362 -1.649 1.793 1.00 0.00 C ATOM 818 C ILE A 54 4.466 -2.199 3.211 1.00 0.00 C ATOM 819 O ILE A 54 3.846 -3.204 3.562 1.00 0.00 O ATOM 820 CB ILE A 54 3.053 -0.849 1.660 1.00 0.00 C ATOM 821 CG1 ILE A 54 2.747 -0.571 0.187 1.00 0.00 C ATOM 822 CG2 ILE A 54 3.146 0.453 2.442 1.00 0.00 C ATOM 823 CD1 ILE A 54 1.314 -0.155 -0.065 1.00 0.00 C ATOM 0 H ILE A 54 3.924 -3.566 1.065 1.00 0.00 H new ATOM 0 HA ILE A 54 5.205 -0.986 1.600 1.00 0.00 H new ATOM 0 HB ILE A 54 2.238 -1.442 2.075 1.00 0.00 H new ATOM 0 HG12 ILE A 54 3.413 0.214 -0.172 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.965 -1.466 -0.396 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.213 1.007 2.338 1.00 0.00 H new ATOM 0 HG22 ILE A 54 3.322 0.233 3.495 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.969 1.053 2.054 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.170 0.026 -1.130 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.642 -0.948 0.263 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.097 0.757 0.490 1.00 0.00 H new ATOM 835 N PRO A 55 5.267 -1.525 4.050 1.00 0.00 N ATOM 836 CA PRO A 55 5.470 -1.926 5.445 1.00 0.00 C ATOM 837 C PRO A 55 4.226 -1.704 6.299 1.00 0.00 C ATOM 838 O PRO A 55 3.670 -0.606 6.329 1.00 0.00 O ATOM 839 CB PRO A 55 6.609 -1.018 5.914 1.00 0.00 C ATOM 840 CG PRO A 55 6.525 0.180 5.032 1.00 0.00 C ATOM 841 CD PRO A 55 6.036 -0.319 3.701 1.00 0.00 C ATOM 0 HA PRO A 55 5.690 -2.990 5.535 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.492 -0.746 6.963 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.575 -1.513 5.818 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.842 0.922 5.446 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.498 0.662 4.935 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.415 0.422 3.198 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.863 -0.550 3.030 1.00 0.00 H new ATOM 849 N SER A 56 3.794 -2.753 6.992 1.00 0.00 N ATOM 850 CA SER A 56 2.613 -2.673 7.844 1.00 0.00 C ATOM 851 C SER A 56 2.941 -1.980 9.163 1.00 0.00 C ATOM 852 O SER A 56 2.072 -1.799 10.014 1.00 0.00 O ATOM 853 CB SER A 56 2.057 -4.073 8.114 1.00 0.00 C ATOM 854 OG SER A 56 2.757 -4.704 9.172 1.00 0.00 O ATOM 0 H SER A 56 4.244 -3.668 6.980 1.00 0.00 H new ATOM 0 HA SER A 56 1.858 -2.085 7.323 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.998 -4.005 8.364 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.133 -4.679 7.211 1.00 0.00 H new ATOM 0 HG SER A 56 2.814 -5.667 8.998 1.00 0.00 H new ATOM 860 N ASN A 57 4.204 -1.596 9.324 1.00 0.00 N ATOM 861 CA ASN A 57 4.648 -0.924 10.540 1.00 0.00 C ATOM 862 C ASN A 57 4.515 0.590 10.404 1.00 0.00 C ATOM 863 O ASN A 57 4.374 1.303 11.398 1.00 0.00 O ATOM 864 CB ASN A 57 6.100 -1.294 10.850 1.00 0.00 C ATOM 865 CG ASN A 57 6.252 -2.746 11.261 1.00 0.00 C ATOM 866 OD1 ASN A 57 6.661 -3.589 10.462 1.00 0.00 O ATOM 867 ND2 ASN A 57 5.922 -3.044 12.512 1.00 0.00 N ATOM 0 H ASN A 57 4.937 -1.739 8.629 1.00 0.00 H new ATOM 0 HA ASN A 57 4.012 -1.254 11.361 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.716 -1.101 9.972 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.473 -0.652 11.648 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.003 -4.004 12.846 1.00 0.00 H new ATOM 0 HD22 ASN A 57 5.588 -2.313 13.139 1.00 0.00 H new ATOM 874 N TYR A 58 4.560 1.073 9.168 1.00 0.00 N ATOM 875 CA TYR A 58 4.447 2.502 8.901 1.00 0.00 C ATOM 876 C TYR A 58 2.989 2.904 8.699 1.00 0.00 C ATOM 877 O TYR A 58 2.560 3.971 9.138 1.00 0.00 O ATOM 878 CB TYR A 58 5.267 2.879 7.667 1.00 0.00 C ATOM 879 CG TYR A 58 6.719 3.173 7.971 1.00 0.00 C ATOM 880 CD1 TYR A 58 7.617 2.145 8.230 1.00 0.00 C ATOM 881 CD2 TYR A 58 7.193 4.479 8.000 1.00 0.00 C ATOM 882 CE1 TYR A 58 8.944 2.409 8.509 1.00 0.00 C ATOM 883 CE2 TYR A 58 8.518 4.752 8.277 1.00 0.00 C ATOM 884 CZ TYR A 58 9.390 3.714 8.531 1.00 0.00 C ATOM 885 OH TYR A 58 10.711 3.981 8.808 1.00 0.00 O ATOM 0 H TYR A 58 4.674 0.496 8.335 1.00 0.00 H new ATOM 0 HA TYR A 58 4.837 3.039 9.765 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.214 2.066 6.943 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.819 3.754 7.197 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.272 1.122 8.213 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.513 5.295 7.802 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.629 1.598 8.709 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.870 5.773 8.295 1.00 0.00 H new ATOM 0 HH TYR A 58 10.861 4.949 8.783 1.00 0.00 H new ATOM 895 N VAL A 59 2.231 2.041 8.030 1.00 0.00 N ATOM 896 CA VAL A 59 0.821 2.303 7.770 1.00 0.00 C ATOM 897 C VAL A 59 -0.069 1.545 8.748 1.00 0.00 C ATOM 898 O VAL A 59 0.339 0.533 9.317 1.00 0.00 O ATOM 899 CB VAL A 59 0.433 1.912 6.332 1.00 0.00 C ATOM 900 CG1 VAL A 59 1.391 2.540 5.331 1.00 0.00 C ATOM 901 CG2 VAL A 59 0.407 0.399 6.180 1.00 0.00 C ATOM 0 H VAL A 59 2.570 1.154 7.658 1.00 0.00 H new ATOM 0 HA VAL A 59 0.670 3.374 7.901 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.568 2.292 6.128 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.101 2.253 4.320 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.355 3.625 5.424 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.405 2.193 5.530 1.00 0.00 H new ATOM 0 HG21 VAL A 59 0.131 0.141 5.158 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.394 -0.006 6.403 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.323 -0.024 6.871 1.00 0.00 H new ATOM 911 N ALA A 60 -1.287 2.041 8.939 1.00 0.00 N ATOM 912 CA ALA A 60 -2.236 1.409 9.847 1.00 0.00 C ATOM 913 C ALA A 60 -3.664 1.543 9.329 1.00 0.00 C ATOM 914 O ALA A 60 -4.007 2.529 8.678 1.00 0.00 O ATOM 915 CB ALA A 60 -2.118 2.013 11.238 1.00 0.00 C ATOM 0 H ALA A 60 -1.640 2.879 8.477 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.996 0.347 9.903 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.833 1.532 11.906 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.107 1.860 11.617 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.329 3.081 11.190 1.00 0.00 H new ATOM 921 N GLU A 61 -4.491 0.545 9.622 1.00 0.00 N ATOM 922 CA GLU A 61 -5.882 0.552 9.184 1.00 0.00 C ATOM 923 C GLU A 61 -6.587 1.830 9.632 1.00 0.00 C ATOM 924 O GLU A 61 -6.553 2.189 10.809 1.00 0.00 O ATOM 925 CB GLU A 61 -6.620 -0.670 9.734 1.00 0.00 C ATOM 926 CG GLU A 61 -8.123 -0.625 9.511 1.00 0.00 C ATOM 927 CD GLU A 61 -8.858 0.074 10.638 1.00 0.00 C ATOM 928 OE1 GLU A 61 -8.420 -0.049 11.800 1.00 0.00 O ATOM 929 OE2 GLU A 61 -9.873 0.746 10.356 1.00 0.00 O ATOM 0 H GLU A 61 -4.222 -0.278 10.161 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.893 0.514 8.095 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.218 -1.568 9.265 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.422 -0.753 10.803 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.332 -0.112 8.572 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.502 -1.642 9.410 1.00 0.00 H new ATOM 936 N GLN A 62 -7.224 2.511 8.685 1.00 0.00 N ATOM 937 CA GLN A 62 -7.935 3.748 8.981 1.00 0.00 C ATOM 938 C GLN A 62 -9.384 3.465 9.364 1.00 0.00 C ATOM 939 O GLN A 62 -10.177 3.013 8.538 1.00 0.00 O ATOM 940 CB GLN A 62 -7.888 4.690 7.777 1.00 0.00 C ATOM 941 CG GLN A 62 -6.487 5.167 7.432 1.00 0.00 C ATOM 942 CD GLN A 62 -6.063 6.372 8.249 1.00 0.00 C ATOM 943 OE1 GLN A 62 -6.446 7.560 7.795 1.00 0.00 O flip ATOM 944 NE2 GLN A 62 -5.399 6.237 9.277 1.00 0.00 N flip ATOM 0 H GLN A 62 -7.262 2.227 7.706 1.00 0.00 H new ATOM 0 HA GLN A 62 -7.442 4.227 9.827 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -8.313 4.181 6.912 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -8.518 5.556 7.979 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -5.780 4.354 7.597 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -6.443 5.418 6.372 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -5.126 5.305 9.589 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -5.122 7.057 9.816 1.00 0.00 H new ATOM 953 N SER A 63 -9.722 3.733 10.621 1.00 0.00 N ATOM 954 CA SER A 63 -11.075 3.503 11.115 1.00 0.00 C ATOM 955 C SER A 63 -12.103 4.193 10.223 1.00 0.00 C ATOM 956 O SER A 63 -11.832 5.242 9.640 1.00 0.00 O ATOM 957 CB SER A 63 -11.209 4.009 12.552 1.00 0.00 C ATOM 958 OG SER A 63 -10.606 3.110 13.467 1.00 0.00 O ATOM 0 H SER A 63 -9.078 4.110 11.316 1.00 0.00 H new ATOM 0 HA SER A 63 -11.265 2.430 11.096 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.743 4.990 12.640 1.00 0.00 H new ATOM 0 HB3 SER A 63 -12.263 4.133 12.800 1.00 0.00 H new ATOM 0 HG SER A 63 -10.703 3.457 14.378 1.00 0.00 H new ATOM 964 N GLY A 64 -13.286 3.594 10.122 1.00 0.00 N ATOM 965 CA GLY A 64 -14.338 4.163 9.300 1.00 0.00 C ATOM 966 C GLY A 64 -15.352 3.128 8.857 1.00 0.00 C ATOM 967 O GLY A 64 -15.267 2.573 7.761 1.00 0.00 O ATOM 0 H GLY A 64 -13.534 2.725 10.595 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -14.846 4.949 9.859 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -13.895 4.632 8.422 1.00 0.00 H new ATOM 971 N PRO A 65 -16.339 2.853 9.723 1.00 0.00 N ATOM 972 CA PRO A 65 -17.392 1.874 9.437 1.00 0.00 C ATOM 973 C PRO A 65 -18.348 2.352 8.349 1.00 0.00 C ATOM 974 O PRO A 65 -19.400 2.921 8.640 1.00 0.00 O ATOM 975 CB PRO A 65 -18.127 1.743 10.774 1.00 0.00 C ATOM 976 CG PRO A 65 -17.876 3.036 11.472 1.00 0.00 C ATOM 977 CD PRO A 65 -16.502 3.476 11.047 1.00 0.00 C ATOM 0 HA PRO A 65 -16.984 0.934 9.065 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -19.193 1.574 10.625 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -17.749 0.900 11.353 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -18.626 3.779 11.199 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -17.929 2.912 12.554 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -16.427 4.562 10.992 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -15.738 3.139 11.747 1.00 0.00 H new ATOM 985 N SER A 66 -17.975 2.116 7.095 1.00 0.00 N ATOM 986 CA SER A 66 -18.798 2.525 5.963 1.00 0.00 C ATOM 987 C SER A 66 -18.813 1.447 4.884 1.00 0.00 C ATOM 988 O SER A 66 -18.080 0.461 4.966 1.00 0.00 O ATOM 989 CB SER A 66 -18.280 3.841 5.378 1.00 0.00 C ATOM 990 OG SER A 66 -18.423 4.903 6.306 1.00 0.00 O ATOM 0 H SER A 66 -17.108 1.644 6.838 1.00 0.00 H new ATOM 0 HA SER A 66 -19.817 2.670 6.321 1.00 0.00 H new ATOM 0 HB2 SER A 66 -17.231 3.733 5.104 1.00 0.00 H new ATOM 0 HB3 SER A 66 -18.826 4.076 4.464 1.00 0.00 H new ATOM 0 HG SER A 66 -18.083 5.732 5.909 1.00 0.00 H new ATOM 996 N SER A 67 -19.653 1.642 3.873 1.00 0.00 N ATOM 997 CA SER A 67 -19.767 0.685 2.779 1.00 0.00 C ATOM 998 C SER A 67 -19.643 1.385 1.429 1.00 0.00 C ATOM 999 O SER A 67 -18.734 1.100 0.650 1.00 0.00 O ATOM 1000 CB SER A 67 -21.102 -0.058 2.860 1.00 0.00 C ATOM 1001 OG SER A 67 -21.084 -1.029 3.892 1.00 0.00 O ATOM 0 H SER A 67 -20.265 2.454 3.789 1.00 0.00 H new ATOM 0 HA SER A 67 -18.953 -0.034 2.872 1.00 0.00 H new ATOM 0 HB2 SER A 67 -21.907 0.654 3.040 1.00 0.00 H new ATOM 0 HB3 SER A 67 -21.311 -0.541 1.906 1.00 0.00 H new ATOM 0 HG SER A 67 -21.949 -1.488 3.924 1.00 0.00 H new ATOM 1007 N GLY A 68 -20.565 2.305 1.159 1.00 0.00 N ATOM 1008 CA GLY A 68 -20.542 3.032 -0.096 1.00 0.00 C ATOM 1009 C GLY A 68 -19.145 3.472 -0.486 1.00 0.00 C ATOM 1010 O GLY A 68 -18.975 4.452 -1.211 1.00 0.00 O ATOM 0 H GLY A 68 -21.327 2.559 1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -20.955 2.403 -0.884 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -21.186 3.908 -0.017 1.00 0.00 H new TER 1014 GLY A 68