USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 455 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 1 MET CE :methyl -161:sc= -0.033 (180deg=-0.355) USER MOD Set 1.2: A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET N :NH3+ -168:sc= 0.459 (180deg=0.395) USER MOD Single : A 6 CYS SG : rot 180:sc= -3.39! USER MOD Single : A 8 THR OG1 : rot 161:sc= 1.19 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0.315 K(o=0.32,f=-4.1!) USER MOD Single : A 19 GLN : amide:sc= -0.0929 X(o=-0.093,f=-0.37) USER MOD Single : A 30 THR OG1 : rot 34:sc= 0.221 USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 44 LYS NZ :NH3+ -146:sc= 0.151 (180deg=-0.154) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.825 4.305 11.209 1.00 0.00 N ATOM 2 CA MET A 1 2.844 3.226 11.487 1.00 0.00 C ATOM 3 C MET A 1 1.511 3.547 10.789 1.00 0.00 C ATOM 4 O MET A 1 0.958 2.709 10.066 1.00 0.00 O ATOM 5 CB MET A 1 2.682 3.059 13.030 1.00 0.00 C ATOM 6 CG MET A 1 1.729 1.933 13.486 1.00 0.00 C ATOM 7 SD MET A 1 -0.020 2.386 13.417 1.00 0.00 S ATOM 8 CE MET A 1 -0.134 3.605 14.733 1.00 0.00 C ATOM 0 H1 MET A 1 4.773 3.996 11.504 1.00 0.00 H new ATOM 0 H2 MET A 1 3.830 4.515 10.191 1.00 0.00 H new ATOM 0 H3 MET A 1 3.559 5.160 11.738 1.00 0.00 H new ATOM 0 HA MET A 1 3.199 2.276 11.088 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.666 2.874 13.462 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.324 4.002 13.443 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.893 1.056 12.860 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.981 1.648 14.507 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.176 3.721 15.033 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.455 3.273 15.588 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.250 4.561 14.377 1.00 0.00 H new ATOM 20 N SER A 2 1.025 4.784 10.995 1.00 0.00 N ATOM 21 CA SER A 2 -0.237 5.281 10.425 1.00 0.00 C ATOM 22 C SER A 2 -0.040 6.708 9.864 1.00 0.00 C ATOM 23 O SER A 2 1.103 7.150 9.652 1.00 0.00 O ATOM 24 CB SER A 2 -1.319 5.255 11.531 1.00 0.00 C ATOM 25 OG SER A 2 -0.940 6.051 12.649 1.00 0.00 O ATOM 0 H SER A 2 1.506 5.475 11.571 1.00 0.00 H new ATOM 0 HA SER A 2 -0.557 4.646 9.599 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.263 5.620 11.127 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.486 4.228 11.854 1.00 0.00 H new ATOM 0 HG SER A 2 -1.644 6.016 13.330 1.00 0.00 H new ATOM 31 N GLY A 3 -1.162 7.416 9.599 1.00 0.00 N ATOM 32 CA GLY A 3 -1.129 8.803 9.128 1.00 0.00 C ATOM 33 C GLY A 3 -1.141 8.889 7.611 1.00 0.00 C ATOM 34 O GLY A 3 -2.055 9.473 7.015 1.00 0.00 O ATOM 0 H GLY A 3 -2.103 7.038 9.707 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.987 9.342 9.529 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -0.236 9.295 9.512 1.00 0.00 H new ATOM 38 N ALA A 4 -0.121 8.287 6.983 1.00 0.00 N ATOM 39 CA ALA A 4 0.022 8.264 5.525 1.00 0.00 C ATOM 40 C ALA A 4 -0.969 7.258 4.903 1.00 0.00 C ATOM 41 O ALA A 4 -0.682 6.066 4.787 1.00 0.00 O ATOM 42 CB ALA A 4 1.477 7.947 5.151 1.00 0.00 C ATOM 0 H ALA A 4 0.629 7.802 7.476 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.220 9.246 5.119 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.579 7.931 4.066 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.134 8.711 5.566 1.00 0.00 H new ATOM 0 HB3 ALA A 4 1.753 6.973 5.556 1.00 0.00 H new ATOM 48 N ARG A 5 -2.162 7.767 4.569 1.00 0.00 N ATOM 49 CA ARG A 5 -3.250 6.989 3.951 1.00 0.00 C ATOM 50 C ARG A 5 -2.998 6.871 2.444 1.00 0.00 C ATOM 51 O ARG A 5 -2.870 7.892 1.762 1.00 0.00 O ATOM 52 CB ARG A 5 -4.604 7.708 4.201 1.00 0.00 C ATOM 53 CG ARG A 5 -5.851 6.997 3.615 1.00 0.00 C ATOM 54 CD ARG A 5 -7.110 7.879 3.685 1.00 0.00 C ATOM 55 NE ARG A 5 -8.328 7.154 3.270 1.00 0.00 N ATOM 56 CZ ARG A 5 -9.402 7.707 2.686 1.00 0.00 C ATOM 57 NH1 ARG A 5 -9.410 8.987 2.323 1.00 0.00 N ATOM 58 NH2 ARG A 5 -10.462 6.959 2.438 1.00 0.00 N ATOM 0 H ARG A 5 -2.405 8.746 4.722 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.284 5.992 4.391 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.743 7.822 5.276 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.547 8.711 3.779 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.658 6.725 2.577 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.028 6.070 4.160 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.238 8.245 4.704 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.975 8.752 3.047 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.355 6.149 3.442 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.588 9.569 2.487 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.238 9.386 1.880 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.459 5.971 2.690 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.284 7.370 1.994 1.00 0.00 H new ATOM 72 N CYS A 6 -2.936 5.637 1.926 1.00 0.00 N ATOM 73 CA CYS A 6 -2.682 5.390 0.497 1.00 0.00 C ATOM 74 C CYS A 6 -3.792 4.541 -0.115 1.00 0.00 C ATOM 75 O CYS A 6 -4.491 3.809 0.581 1.00 0.00 O ATOM 76 CB CYS A 6 -1.292 4.742 0.280 1.00 0.00 C ATOM 77 SG CYS A 6 -0.825 4.580 -1.452 1.00 0.00 S ATOM 0 H CYS A 6 -3.059 4.788 2.478 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.679 6.352 -0.015 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.539 5.339 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.286 3.755 0.742 1.00 0.00 H new ATOM 0 HG CYS A 6 0.350 4.031 -1.535 1.00 0.00 H new ATOM 83 N ARG A 7 -3.945 4.676 -1.434 1.00 0.00 N ATOM 84 CA ARG A 7 -4.972 3.988 -2.231 1.00 0.00 C ATOM 85 C ARG A 7 -4.288 3.043 -3.226 1.00 0.00 C ATOM 86 O ARG A 7 -3.337 3.438 -3.907 1.00 0.00 O ATOM 87 CB ARG A 7 -5.806 5.042 -3.004 1.00 0.00 C ATOM 88 CG ARG A 7 -6.860 4.479 -3.993 1.00 0.00 C ATOM 89 CD ARG A 7 -7.476 5.590 -4.860 1.00 0.00 C ATOM 90 NE ARG A 7 -8.438 5.073 -5.850 1.00 0.00 N ATOM 91 CZ ARG A 7 -8.763 5.684 -6.995 1.00 0.00 C ATOM 92 NH1 ARG A 7 -8.146 6.805 -7.373 1.00 0.00 N ATOM 93 NH2 ARG A 7 -9.707 5.169 -7.763 1.00 0.00 N ATOM 0 H ARG A 7 -3.345 5.281 -1.995 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.628 3.414 -1.576 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.318 5.675 -2.279 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.121 5.683 -3.559 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -6.394 3.732 -4.636 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.648 3.973 -3.436 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.977 6.312 -4.215 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.680 6.124 -5.378 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.890 4.182 -5.647 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.415 7.208 -6.786 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.405 7.259 -8.249 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.182 4.312 -7.481 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.960 5.629 -8.637 1.00 0.00 H new ATOM 107 N THR A 8 -4.774 1.802 -3.280 1.00 0.00 N ATOM 108 CA THR A 8 -4.389 0.829 -4.300 1.00 0.00 C ATOM 109 C THR A 8 -5.114 1.145 -5.624 1.00 0.00 C ATOM 110 O THR A 8 -6.354 1.192 -5.666 1.00 0.00 O ATOM 111 CB THR A 8 -4.728 -0.609 -3.810 1.00 0.00 C ATOM 112 OG1 THR A 8 -6.059 -0.613 -3.273 1.00 0.00 O ATOM 113 CG2 THR A 8 -3.757 -1.103 -2.731 1.00 0.00 C ATOM 0 H THR A 8 -5.453 1.442 -2.609 1.00 0.00 H new ATOM 0 HA THR A 8 -3.315 0.889 -4.474 1.00 0.00 H new ATOM 0 HB THR A 8 -4.643 -1.280 -4.665 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.397 -1.532 -3.244 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.037 -2.110 -2.423 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.743 -1.114 -3.131 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.800 -0.436 -1.870 1.00 0.00 H new ATOM 121 N LEU A 9 -4.322 1.384 -6.687 1.00 0.00 N ATOM 122 CA LEU A 9 -4.842 1.720 -8.023 1.00 0.00 C ATOM 123 C LEU A 9 -5.452 0.464 -8.673 1.00 0.00 C ATOM 124 O LEU A 9 -6.599 0.484 -9.135 1.00 0.00 O ATOM 125 CB LEU A 9 -3.703 2.298 -8.912 1.00 0.00 C ATOM 126 CG LEU A 9 -2.992 3.582 -8.372 1.00 0.00 C ATOM 127 CD1 LEU A 9 -1.797 3.983 -9.271 1.00 0.00 C ATOM 128 CD2 LEU A 9 -4.003 4.740 -8.196 1.00 0.00 C ATOM 0 H LEU A 9 -3.304 1.349 -6.642 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.619 2.478 -7.926 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.950 1.522 -9.052 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.116 2.523 -9.895 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.584 3.356 -7.387 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.324 4.879 -8.869 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.072 3.170 -9.296 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.153 4.183 -10.282 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.484 5.622 -7.819 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.462 4.972 -9.157 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.776 4.443 -7.487 1.00 0.00 H new ATOM 140 N TYR A 10 -4.668 -0.630 -8.690 1.00 0.00 N ATOM 141 CA TYR A 10 -5.065 -1.916 -9.312 1.00 0.00 C ATOM 142 C TYR A 10 -4.653 -3.103 -8.410 1.00 0.00 C ATOM 143 O TYR A 10 -3.691 -2.978 -7.635 1.00 0.00 O ATOM 144 CB TYR A 10 -4.441 -2.051 -10.736 1.00 0.00 C ATOM 145 CG TYR A 10 -5.190 -1.261 -11.820 1.00 0.00 C ATOM 146 CD1 TYR A 10 -4.873 0.069 -12.104 1.00 0.00 C ATOM 147 CD2 TYR A 10 -6.229 -1.851 -12.553 1.00 0.00 C ATOM 148 CE1 TYR A 10 -5.565 0.782 -13.065 1.00 0.00 C ATOM 149 CE2 TYR A 10 -6.922 -1.137 -13.514 1.00 0.00 C ATOM 150 CZ TYR A 10 -6.579 0.175 -13.773 1.00 0.00 C ATOM 151 OH TYR A 10 -7.272 0.890 -14.729 1.00 0.00 O ATOM 0 H TYR A 10 -3.738 -0.651 -8.273 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.150 -1.932 -9.417 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.406 -1.711 -10.702 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.422 -3.104 -11.015 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.072 0.550 -11.562 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.493 -2.881 -12.364 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.311 1.813 -13.261 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.728 -1.604 -14.060 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.953 0.316 -15.137 1.00 0.00 H new ATOM 161 N PRO A 11 -5.380 -4.275 -8.483 1.00 0.00 N ATOM 162 CA PRO A 11 -5.025 -5.474 -7.701 1.00 0.00 C ATOM 163 C PRO A 11 -3.783 -6.185 -8.278 1.00 0.00 C ATOM 164 O PRO A 11 -3.715 -6.425 -9.489 1.00 0.00 O ATOM 165 CB PRO A 11 -6.305 -6.349 -7.797 1.00 0.00 C ATOM 166 CG PRO A 11 -6.923 -5.985 -9.112 1.00 0.00 C ATOM 167 CD PRO A 11 -6.595 -4.515 -9.329 1.00 0.00 C ATOM 0 HA PRO A 11 -4.748 -5.249 -6.671 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.062 -7.411 -7.755 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.986 -6.145 -6.971 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.520 -6.599 -9.917 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.001 -6.147 -9.096 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.396 -4.303 -10.380 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.423 -3.874 -9.026 1.00 0.00 H new ATOM 175 N PHE A 12 -2.795 -6.478 -7.416 1.00 0.00 N ATOM 176 CA PHE A 12 -1.586 -7.221 -7.802 1.00 0.00 C ATOM 177 C PHE A 12 -1.557 -8.536 -7.001 1.00 0.00 C ATOM 178 O PHE A 12 -1.234 -8.553 -5.802 1.00 0.00 O ATOM 179 CB PHE A 12 -0.320 -6.339 -7.568 1.00 0.00 C ATOM 180 CG PHE A 12 0.935 -6.743 -8.345 1.00 0.00 C ATOM 181 CD1 PHE A 12 0.844 -7.305 -9.624 1.00 0.00 C ATOM 182 CD2 PHE A 12 2.205 -6.521 -7.818 1.00 0.00 C ATOM 183 CE1 PHE A 12 1.979 -7.631 -10.336 1.00 0.00 C ATOM 184 CE2 PHE A 12 3.336 -6.853 -8.534 1.00 0.00 C ATOM 185 CZ PHE A 12 3.226 -7.407 -9.791 1.00 0.00 C ATOM 0 H PHE A 12 -2.813 -6.206 -6.433 1.00 0.00 H new ATOM 0 HA PHE A 12 -1.595 -7.468 -8.864 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.567 -5.309 -7.826 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.084 -6.353 -6.504 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.128 -7.486 -10.059 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.305 -6.083 -6.836 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.891 -8.062 -11.322 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.313 -6.678 -8.107 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.114 -7.665 -10.348 1.00 0.00 H new ATOM 195 N SER A 13 -1.946 -9.623 -7.682 1.00 0.00 N ATOM 196 CA SER A 13 -2.156 -10.943 -7.068 1.00 0.00 C ATOM 197 C SER A 13 -0.876 -11.785 -7.156 1.00 0.00 C ATOM 198 O SER A 13 -0.452 -12.389 -6.168 1.00 0.00 O ATOM 199 CB SER A 13 -3.338 -11.660 -7.778 1.00 0.00 C ATOM 200 OG SER A 13 -3.655 -12.906 -7.166 1.00 0.00 O ATOM 0 H SER A 13 -2.126 -9.611 -8.686 1.00 0.00 H new ATOM 0 HA SER A 13 -2.401 -10.816 -6.014 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.216 -11.014 -7.760 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.085 -11.825 -8.825 1.00 0.00 H new ATOM 0 HG SER A 13 -4.404 -13.323 -7.641 1.00 0.00 H new ATOM 206 N GLY A 14 -0.281 -11.808 -8.349 1.00 0.00 N ATOM 207 CA GLY A 14 0.923 -12.582 -8.623 1.00 0.00 C ATOM 208 C GLY A 14 1.485 -12.234 -9.985 1.00 0.00 C ATOM 209 O GLY A 14 1.830 -11.071 -10.216 1.00 0.00 O ATOM 0 H GLY A 14 -0.625 -11.286 -9.155 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.671 -12.385 -7.855 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.694 -13.647 -8.580 1.00 0.00 H new ATOM 213 N GLU A 15 1.524 -13.236 -10.886 1.00 0.00 N ATOM 214 CA GLU A 15 2.083 -13.144 -12.256 1.00 0.00 C ATOM 215 C GLU A 15 3.584 -12.788 -12.237 1.00 0.00 C ATOM 216 O GLU A 15 4.437 -13.646 -12.490 1.00 0.00 O ATOM 217 CB GLU A 15 1.277 -12.171 -13.168 1.00 0.00 C ATOM 218 CG GLU A 15 1.804 -12.025 -14.622 1.00 0.00 C ATOM 219 CD GLU A 15 1.761 -13.331 -15.449 1.00 0.00 C ATOM 220 OE1 GLU A 15 0.727 -13.608 -16.099 1.00 0.00 O ATOM 221 OE2 GLU A 15 2.764 -14.088 -15.459 1.00 0.00 O ATOM 0 H GLU A 15 1.156 -14.164 -10.676 1.00 0.00 H new ATOM 0 HA GLU A 15 1.985 -14.137 -12.695 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.242 -12.512 -13.208 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.271 -11.186 -12.702 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.215 -11.265 -15.135 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.832 -11.663 -14.589 1.00 0.00 H new ATOM 228 N ARG A 16 3.892 -11.510 -11.937 1.00 0.00 N ATOM 229 CA ARG A 16 5.270 -10.989 -11.913 1.00 0.00 C ATOM 230 C ARG A 16 6.005 -11.358 -10.602 1.00 0.00 C ATOM 231 O ARG A 16 7.228 -11.191 -10.502 1.00 0.00 O ATOM 232 CB ARG A 16 5.255 -9.445 -12.119 1.00 0.00 C ATOM 233 CG ARG A 16 6.567 -8.827 -12.673 1.00 0.00 C ATOM 234 CD ARG A 16 6.802 -9.140 -14.174 1.00 0.00 C ATOM 235 NE ARG A 16 6.985 -10.589 -14.428 1.00 0.00 N ATOM 236 CZ ARG A 16 6.411 -11.292 -15.424 1.00 0.00 C ATOM 237 NH1 ARG A 16 5.615 -10.703 -16.308 1.00 0.00 N ATOM 238 NH2 ARG A 16 6.617 -12.595 -15.500 1.00 0.00 N ATOM 0 H ARG A 16 3.188 -10.809 -11.704 1.00 0.00 H new ATOM 0 HA ARG A 16 5.820 -11.456 -12.730 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.442 -9.196 -12.800 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.027 -8.972 -11.164 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.539 -7.746 -12.534 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.411 -9.202 -12.094 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.954 -8.776 -14.755 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.682 -8.599 -14.522 1.00 0.00 H new ATOM 0 HE ARG A 16 7.599 -11.099 -13.793 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.429 -9.702 -16.240 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.189 -11.251 -17.055 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.206 -13.059 -14.809 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.187 -13.136 -16.250 1.00 0.00 H new ATOM 252 N HIS A 17 5.247 -11.859 -9.603 1.00 0.00 N ATOM 253 CA HIS A 17 5.803 -12.312 -8.312 1.00 0.00 C ATOM 254 C HIS A 17 5.086 -13.592 -7.835 1.00 0.00 C ATOM 255 O HIS A 17 4.092 -14.029 -8.438 1.00 0.00 O ATOM 256 CB HIS A 17 5.713 -11.189 -7.231 1.00 0.00 C ATOM 257 CG HIS A 17 4.312 -10.909 -6.724 1.00 0.00 C ATOM 258 ND1 HIS A 17 3.835 -11.500 -5.577 1.00 0.00 N ATOM 259 CD2 HIS A 17 3.342 -10.115 -7.237 1.00 0.00 C ATOM 260 CE1 HIS A 17 2.599 -11.059 -5.426 1.00 0.00 C ATOM 261 NE2 HIS A 17 2.258 -10.214 -6.405 1.00 0.00 N ATOM 0 H HIS A 17 4.234 -11.960 -9.670 1.00 0.00 H new ATOM 0 HA HIS A 17 6.858 -12.542 -8.461 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.342 -11.466 -6.385 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.125 -10.269 -7.647 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.410 -9.516 -8.133 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.946 -11.345 -4.614 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.363 -9.736 -6.512 1.00 0.00 H new ATOM 269 N GLY A 18 5.627 -14.179 -6.751 1.00 0.00 N ATOM 270 CA GLY A 18 5.040 -15.344 -6.079 1.00 0.00 C ATOM 271 C GLY A 18 5.114 -15.227 -4.557 1.00 0.00 C ATOM 272 O GLY A 18 4.331 -15.860 -3.837 1.00 0.00 O ATOM 0 H GLY A 18 6.490 -13.852 -6.317 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.999 -15.451 -6.384 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.561 -16.247 -6.399 1.00 0.00 H new ATOM 276 N GLN A 19 6.064 -14.414 -4.059 1.00 0.00 N ATOM 277 CA GLN A 19 6.282 -14.193 -2.611 1.00 0.00 C ATOM 278 C GLN A 19 6.232 -12.691 -2.258 1.00 0.00 C ATOM 279 O GLN A 19 6.746 -12.278 -1.214 1.00 0.00 O ATOM 280 CB GLN A 19 7.635 -14.839 -2.170 1.00 0.00 C ATOM 281 CG GLN A 19 7.665 -16.388 -2.233 1.00 0.00 C ATOM 282 CD GLN A 19 6.610 -17.064 -1.339 1.00 0.00 C ATOM 283 OE1 GLN A 19 6.226 -16.540 -0.290 1.00 0.00 O ATOM 284 NE2 GLN A 19 6.144 -18.237 -1.737 1.00 0.00 N ATOM 0 H GLN A 19 6.707 -13.888 -4.650 1.00 0.00 H new ATOM 0 HA GLN A 19 5.474 -14.676 -2.061 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.432 -14.448 -2.803 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.856 -14.526 -1.149 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.510 -16.704 -3.265 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.655 -16.736 -1.938 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.477 -18.649 -2.608 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.451 -18.729 -1.172 1.00 0.00 H new ATOM 293 N GLY A 20 5.577 -11.886 -3.123 1.00 0.00 N ATOM 294 CA GLY A 20 5.316 -10.470 -2.826 1.00 0.00 C ATOM 295 C GLY A 20 4.103 -10.295 -1.924 1.00 0.00 C ATOM 296 O GLY A 20 3.421 -11.275 -1.588 1.00 0.00 O ATOM 0 H GLY A 20 5.223 -12.196 -4.028 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.191 -10.032 -2.347 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.157 -9.927 -3.758 1.00 0.00 H new ATOM 300 N LEU A 21 3.815 -9.043 -1.539 1.00 0.00 N ATOM 301 CA LEU A 21 2.647 -8.729 -0.698 1.00 0.00 C ATOM 302 C LEU A 21 1.438 -8.445 -1.610 1.00 0.00 C ATOM 303 O LEU A 21 1.521 -7.604 -2.510 1.00 0.00 O ATOM 304 CB LEU A 21 2.918 -7.515 0.242 1.00 0.00 C ATOM 305 CG LEU A 21 1.773 -7.187 1.268 1.00 0.00 C ATOM 306 CD1 LEU A 21 1.499 -8.364 2.238 1.00 0.00 C ATOM 307 CD2 LEU A 21 2.073 -5.888 2.047 1.00 0.00 C ATOM 0 H LEU A 21 4.374 -8.230 -1.796 1.00 0.00 H new ATOM 0 HA LEU A 21 2.439 -9.586 -0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.836 -7.705 0.797 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.095 -6.633 -0.374 1.00 0.00 H new ATOM 0 HG LEU A 21 0.864 -7.032 0.686 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.700 -8.089 2.927 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.200 -9.243 1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.404 -8.589 2.802 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.263 -5.689 2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.008 -6.000 2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.160 -5.056 1.348 1.00 0.00 H new ATOM 319 N ARG A 22 0.337 -9.189 -1.380 1.00 0.00 N ATOM 320 CA ARG A 22 -0.915 -9.056 -2.154 1.00 0.00 C ATOM 321 C ARG A 22 -1.727 -7.844 -1.661 1.00 0.00 C ATOM 322 O ARG A 22 -1.857 -7.614 -0.449 1.00 0.00 O ATOM 323 CB ARG A 22 -1.784 -10.355 -2.072 1.00 0.00 C ATOM 324 CG ARG A 22 -1.345 -11.515 -3.002 1.00 0.00 C ATOM 325 CD ARG A 22 0.035 -12.108 -2.663 1.00 0.00 C ATOM 326 NE ARG A 22 0.386 -13.219 -3.567 1.00 0.00 N ATOM 327 CZ ARG A 22 1.509 -13.948 -3.519 1.00 0.00 C ATOM 328 NH1 ARG A 22 2.471 -13.694 -2.640 1.00 0.00 N ATOM 329 NH2 ARG A 22 1.670 -14.932 -4.377 1.00 0.00 N ATOM 0 H ARG A 22 0.291 -9.901 -0.651 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.641 -8.901 -3.198 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.772 -10.714 -1.043 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.816 -10.095 -2.307 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.091 -12.308 -2.952 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.331 -11.155 -4.031 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.794 -11.328 -2.732 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.036 -12.463 -1.632 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.288 -13.454 -4.296 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.366 -12.926 -1.977 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.315 -14.267 -2.628 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.945 -15.131 -5.067 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.520 -15.496 -4.353 1.00 0.00 H new ATOM 343 N PHE A 23 -2.265 -7.087 -2.625 1.00 0.00 N ATOM 344 CA PHE A 23 -3.125 -5.926 -2.374 1.00 0.00 C ATOM 345 C PHE A 23 -4.135 -5.784 -3.527 1.00 0.00 C ATOM 346 O PHE A 23 -3.754 -5.825 -4.698 1.00 0.00 O ATOM 347 CB PHE A 23 -2.274 -4.633 -2.182 1.00 0.00 C ATOM 348 CG PHE A 23 -1.272 -4.310 -3.311 1.00 0.00 C ATOM 349 CD1 PHE A 23 0.015 -4.855 -3.306 1.00 0.00 C ATOM 350 CD2 PHE A 23 -1.609 -3.447 -4.358 1.00 0.00 C ATOM 351 CE1 PHE A 23 0.927 -4.545 -4.305 1.00 0.00 C ATOM 352 CE2 PHE A 23 -0.701 -3.143 -5.357 1.00 0.00 C ATOM 353 CZ PHE A 23 0.568 -3.691 -5.326 1.00 0.00 C ATOM 0 H PHE A 23 -2.112 -7.268 -3.617 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.678 -6.077 -1.447 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.953 -3.787 -2.073 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.721 -4.721 -1.247 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.304 -5.528 -2.512 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.596 -3.010 -4.388 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.918 -4.973 -4.283 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.983 -2.478 -6.160 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.279 -3.450 -6.102 1.00 0.00 H new ATOM 363 N ALA A 24 -5.425 -5.673 -3.181 1.00 0.00 N ATOM 364 CA ALA A 24 -6.527 -5.478 -4.138 1.00 0.00 C ATOM 365 C ALA A 24 -6.880 -3.985 -4.237 1.00 0.00 C ATOM 366 O ALA A 24 -6.719 -3.251 -3.260 1.00 0.00 O ATOM 367 CB ALA A 24 -7.747 -6.303 -3.696 1.00 0.00 C ATOM 0 H ALA A 24 -5.739 -5.717 -2.212 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.216 -5.820 -5.125 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.561 -6.157 -4.406 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.479 -7.359 -3.663 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.066 -5.978 -2.706 1.00 0.00 H new ATOM 373 N ALA A 25 -7.381 -3.556 -5.417 1.00 0.00 N ATOM 374 CA ALA A 25 -7.742 -2.148 -5.690 1.00 0.00 C ATOM 375 C ALA A 25 -8.882 -1.664 -4.774 1.00 0.00 C ATOM 376 O ALA A 25 -9.885 -2.363 -4.600 1.00 0.00 O ATOM 377 CB ALA A 25 -8.150 -1.969 -7.153 1.00 0.00 C ATOM 0 H ALA A 25 -7.546 -4.178 -6.208 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.858 -1.544 -5.484 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.412 -0.926 -7.333 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.319 -2.251 -7.800 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.010 -2.602 -7.371 1.00 0.00 H new ATOM 383 N GLY A 26 -8.702 -0.468 -4.193 1.00 0.00 N ATOM 384 CA GLY A 26 -9.685 0.141 -3.298 1.00 0.00 C ATOM 385 C GLY A 26 -9.264 0.109 -1.834 1.00 0.00 C ATOM 386 O GLY A 26 -9.739 0.934 -1.043 1.00 0.00 O ATOM 0 H GLY A 26 -7.867 0.101 -4.334 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -9.850 1.175 -3.600 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -10.637 -0.378 -3.407 1.00 0.00 H new ATOM 390 N GLU A 27 -8.371 -0.836 -1.469 1.00 0.00 N ATOM 391 CA GLU A 27 -7.876 -0.975 -0.085 1.00 0.00 C ATOM 392 C GLU A 27 -7.058 0.254 0.353 1.00 0.00 C ATOM 393 O GLU A 27 -6.218 0.775 -0.411 1.00 0.00 O ATOM 394 CB GLU A 27 -7.009 -2.246 0.080 1.00 0.00 C ATOM 395 CG GLU A 27 -7.744 -3.575 -0.181 1.00 0.00 C ATOM 396 CD GLU A 27 -6.867 -4.790 0.139 1.00 0.00 C ATOM 397 OE1 GLU A 27 -5.742 -4.873 -0.394 1.00 0.00 O ATOM 398 OE2 GLU A 27 -7.248 -5.628 0.980 1.00 0.00 O ATOM 0 H GLU A 27 -7.977 -1.517 -2.119 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.757 -1.058 0.551 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.159 -2.179 -0.600 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.606 -2.264 1.093 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.650 -3.613 0.424 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.056 -3.618 -1.225 1.00 0.00 H new ATOM 405 N LEU A 28 -7.323 0.711 1.590 1.00 0.00 N ATOM 406 CA LEU A 28 -6.589 1.813 2.214 1.00 0.00 C ATOM 407 C LEU A 28 -5.331 1.246 2.886 1.00 0.00 C ATOM 408 O LEU A 28 -5.403 0.641 3.967 1.00 0.00 O ATOM 409 CB LEU A 28 -7.504 2.553 3.228 1.00 0.00 C ATOM 410 CG LEU A 28 -8.848 3.106 2.642 1.00 0.00 C ATOM 411 CD1 LEU A 28 -9.728 3.727 3.750 1.00 0.00 C ATOM 412 CD2 LEU A 28 -8.598 4.100 1.476 1.00 0.00 C ATOM 0 H LEU A 28 -8.056 0.321 2.182 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.283 2.542 1.464 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.737 1.871 4.046 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.945 3.385 3.656 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.398 2.262 2.226 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.653 4.102 3.312 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.961 2.969 4.497 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.191 4.549 4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.553 4.462 1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.008 4.943 1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.057 3.594 0.676 1.00 0.00 H new ATOM 424 N ILE A 29 -4.186 1.416 2.206 1.00 0.00 N ATOM 425 CA ILE A 29 -2.876 0.949 2.677 1.00 0.00 C ATOM 426 C ILE A 29 -2.244 2.048 3.534 1.00 0.00 C ATOM 427 O ILE A 29 -1.907 3.121 3.024 1.00 0.00 O ATOM 428 CB ILE A 29 -1.916 0.588 1.469 1.00 0.00 C ATOM 429 CG1 ILE A 29 -2.570 -0.488 0.542 1.00 0.00 C ATOM 430 CG2 ILE A 29 -0.515 0.129 1.965 1.00 0.00 C ATOM 431 CD1 ILE A 29 -2.871 -1.826 1.198 1.00 0.00 C ATOM 0 H ILE A 29 -4.145 1.888 1.303 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.018 0.042 3.264 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.768 1.495 0.883 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.500 -0.082 0.144 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.908 -0.661 -0.307 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.114 -0.110 1.108 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.053 0.930 2.542 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -0.623 -0.755 2.593 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.322 -2.497 0.467 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.945 -2.265 1.570 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.562 -1.677 2.028 1.00 0.00 H new ATOM 443 N THR A 30 -2.132 1.793 4.844 1.00 0.00 N ATOM 444 CA THR A 30 -1.451 2.703 5.761 1.00 0.00 C ATOM 445 C THR A 30 0.071 2.539 5.600 1.00 0.00 C ATOM 446 O THR A 30 0.649 1.521 6.015 1.00 0.00 O ATOM 447 CB THR A 30 -1.899 2.455 7.244 1.00 0.00 C ATOM 448 OG1 THR A 30 -1.766 1.062 7.577 1.00 0.00 O ATOM 449 CG2 THR A 30 -3.358 2.900 7.478 1.00 0.00 C ATOM 0 H THR A 30 -2.509 0.957 5.290 1.00 0.00 H new ATOM 0 HA THR A 30 -1.725 3.729 5.515 1.00 0.00 H new ATOM 0 HB THR A 30 -1.251 3.051 7.886 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.989 0.687 7.111 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.633 2.713 8.516 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.453 3.964 7.264 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.020 2.337 6.820 1.00 0.00 H new ATOM 457 N LEU A 31 0.692 3.532 4.941 1.00 0.00 N ATOM 458 CA LEU A 31 2.148 3.617 4.801 1.00 0.00 C ATOM 459 C LEU A 31 2.764 3.890 6.189 1.00 0.00 C ATOM 460 O LEU A 31 2.192 4.648 6.992 1.00 0.00 O ATOM 461 CB LEU A 31 2.556 4.734 3.790 1.00 0.00 C ATOM 462 CG LEU A 31 1.882 4.686 2.373 1.00 0.00 C ATOM 463 CD1 LEU A 31 2.220 5.961 1.554 1.00 0.00 C ATOM 464 CD2 LEU A 31 2.263 3.391 1.607 1.00 0.00 C ATOM 0 H LEU A 31 0.193 4.299 4.490 1.00 0.00 H new ATOM 0 HA LEU A 31 2.525 2.673 4.408 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.330 5.700 4.241 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.637 4.691 3.654 1.00 0.00 H new ATOM 0 HG LEU A 31 0.802 4.665 2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.741 5.903 0.576 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.857 6.841 2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.300 6.035 1.425 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.779 3.390 0.630 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.344 3.350 1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.933 2.522 2.176 1.00 0.00 H new ATOM 476 N LEU A 32 3.920 3.273 6.457 1.00 0.00 N ATOM 477 CA LEU A 32 4.594 3.366 7.763 1.00 0.00 C ATOM 478 C LEU A 32 5.250 4.738 7.933 1.00 0.00 C ATOM 479 O LEU A 32 5.147 5.363 8.997 1.00 0.00 O ATOM 480 CB LEU A 32 5.647 2.239 7.888 1.00 0.00 C ATOM 481 CG LEU A 32 5.072 0.785 7.900 1.00 0.00 C ATOM 482 CD1 LEU A 32 6.193 -0.266 7.964 1.00 0.00 C ATOM 483 CD2 LEU A 32 4.065 0.603 9.058 1.00 0.00 C ATOM 0 H LEU A 32 4.416 2.696 5.778 1.00 0.00 H new ATOM 0 HA LEU A 32 3.853 3.246 8.553 1.00 0.00 H new ATOM 0 HB2 LEU A 32 6.350 2.327 7.059 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.215 2.395 8.805 1.00 0.00 H new ATOM 0 HG LEU A 32 4.539 0.631 6.962 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.756 -1.264 7.971 1.00 0.00 H new ATOM 0 HD12 LEU A 32 6.841 -0.160 7.094 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.777 -0.120 8.872 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.678 -0.416 9.047 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.565 0.791 10.008 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.241 1.306 8.937 1.00 0.00 H new ATOM 495 N GLN A 33 5.899 5.199 6.862 1.00 0.00 N ATOM 496 CA GLN A 33 6.540 6.516 6.815 1.00 0.00 C ATOM 497 C GLN A 33 6.675 6.958 5.349 1.00 0.00 C ATOM 498 O GLN A 33 6.662 6.115 4.440 1.00 0.00 O ATOM 499 CB GLN A 33 7.924 6.465 7.532 1.00 0.00 C ATOM 500 CG GLN A 33 8.597 7.837 7.706 1.00 0.00 C ATOM 501 CD GLN A 33 9.900 7.799 8.506 1.00 0.00 C ATOM 502 OE1 GLN A 33 10.085 6.945 9.377 1.00 0.00 O ATOM 503 NE2 GLN A 33 10.794 8.743 8.243 1.00 0.00 N ATOM 0 H GLN A 33 5.996 4.666 5.997 1.00 0.00 H new ATOM 0 HA GLN A 33 5.928 7.249 7.341 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.795 6.009 8.514 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.591 5.816 6.964 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.801 8.257 6.721 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.899 8.511 8.202 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.608 9.433 7.516 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.668 8.779 8.768 1.00 0.00 H new ATOM 512 N VAL A 34 6.789 8.283 5.124 1.00 0.00 N ATOM 513 CA VAL A 34 6.951 8.866 3.781 1.00 0.00 C ATOM 514 C VAL A 34 8.387 9.438 3.592 1.00 0.00 C ATOM 515 O VAL A 34 8.667 10.557 4.015 1.00 0.00 O ATOM 516 CB VAL A 34 5.828 9.950 3.473 1.00 0.00 C ATOM 517 CG1 VAL A 34 4.463 9.266 3.178 1.00 0.00 C ATOM 518 CG2 VAL A 34 5.689 10.995 4.624 1.00 0.00 C ATOM 0 H VAL A 34 6.771 8.978 5.871 1.00 0.00 H new ATOM 0 HA VAL A 34 6.821 8.067 3.051 1.00 0.00 H new ATOM 0 HB VAL A 34 6.142 10.493 2.582 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.712 10.028 2.970 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.564 8.611 2.313 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.155 8.679 4.044 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.911 11.715 4.370 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.422 10.484 5.549 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.636 11.517 4.758 1.00 0.00 H new ATOM 528 N PRO A 35 9.350 8.644 3.008 1.00 0.00 N ATOM 529 CA PRO A 35 10.650 9.182 2.534 1.00 0.00 C ATOM 530 C PRO A 35 10.512 9.823 1.131 1.00 0.00 C ATOM 531 O PRO A 35 9.463 9.694 0.484 1.00 0.00 O ATOM 532 CB PRO A 35 11.547 7.916 2.512 1.00 0.00 C ATOM 533 CG PRO A 35 10.606 6.805 2.148 1.00 0.00 C ATOM 534 CD PRO A 35 9.275 7.165 2.795 1.00 0.00 C ATOM 0 HA PRO A 35 11.053 9.978 3.160 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.352 8.011 1.783 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.013 7.741 3.482 1.00 0.00 H new ATOM 0 HG2 PRO A 35 10.504 6.716 1.066 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.972 5.846 2.514 1.00 0.00 H new ATOM 0 HD2 PRO A 35 8.436 6.899 2.152 1.00 0.00 H new ATOM 0 HD3 PRO A 35 9.135 6.635 3.737 1.00 0.00 H new ATOM 542 N ASP A 36 11.568 10.517 0.675 1.00 0.00 N ATOM 543 CA ASP A 36 11.584 11.178 -0.650 1.00 0.00 C ATOM 544 C ASP A 36 11.593 10.149 -1.788 1.00 0.00 C ATOM 545 O ASP A 36 12.221 9.090 -1.686 1.00 0.00 O ATOM 546 CB ASP A 36 12.804 12.135 -0.774 1.00 0.00 C ATOM 547 CG ASP A 36 12.638 13.424 0.044 1.00 0.00 C ATOM 548 OD1 ASP A 36 13.011 13.439 1.238 1.00 0.00 O ATOM 549 OD2 ASP A 36 12.123 14.429 -0.497 1.00 0.00 O ATOM 0 H ASP A 36 12.430 10.638 1.206 1.00 0.00 H new ATOM 0 HA ASP A 36 10.670 11.766 -0.736 1.00 0.00 H new ATOM 0 HB2 ASP A 36 13.703 11.614 -0.444 1.00 0.00 H new ATOM 0 HB3 ASP A 36 12.952 12.393 -1.823 1.00 0.00 H new ATOM 554 N GLY A 37 10.892 10.492 -2.874 1.00 0.00 N ATOM 555 CA GLY A 37 10.738 9.615 -4.033 1.00 0.00 C ATOM 556 C GLY A 37 9.434 8.826 -3.994 1.00 0.00 C ATOM 557 O GLY A 37 8.763 8.768 -2.954 1.00 0.00 O ATOM 0 H GLY A 37 10.415 11.389 -2.971 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.771 10.212 -4.944 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.578 8.922 -4.075 1.00 0.00 H new ATOM 561 N GLY A 38 9.085 8.207 -5.139 1.00 0.00 N ATOM 562 CA GLY A 38 7.879 7.381 -5.271 1.00 0.00 C ATOM 563 C GLY A 38 8.102 5.943 -4.818 1.00 0.00 C ATOM 564 O GLY A 38 7.850 4.991 -5.573 1.00 0.00 O ATOM 0 H GLY A 38 9.635 8.269 -5.996 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.074 7.823 -4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.553 7.384 -6.311 1.00 0.00 H new ATOM 568 N TRP A 39 8.570 5.797 -3.572 1.00 0.00 N ATOM 569 CA TRP A 39 8.894 4.508 -2.954 1.00 0.00 C ATOM 570 C TRP A 39 8.517 4.572 -1.472 1.00 0.00 C ATOM 571 O TRP A 39 9.097 5.356 -0.710 1.00 0.00 O ATOM 572 CB TRP A 39 10.406 4.193 -3.124 1.00 0.00 C ATOM 573 CG TRP A 39 10.839 2.888 -2.493 1.00 0.00 C ATOM 574 CD1 TRP A 39 11.617 2.720 -1.378 1.00 0.00 C ATOM 575 CD2 TRP A 39 10.501 1.566 -2.943 1.00 0.00 C ATOM 576 NE1 TRP A 39 11.790 1.385 -1.120 1.00 0.00 N ATOM 577 CE2 TRP A 39 11.115 0.658 -2.063 1.00 0.00 C ATOM 578 CE3 TRP A 39 9.739 1.070 -4.006 1.00 0.00 C ATOM 579 CZ2 TRP A 39 10.994 -0.715 -2.214 1.00 0.00 C ATOM 580 CZ3 TRP A 39 9.621 -0.295 -4.156 1.00 0.00 C ATOM 581 CH2 TRP A 39 10.246 -1.173 -3.265 1.00 0.00 C ATOM 0 H TRP A 39 8.737 6.590 -2.953 1.00 0.00 H new ATOM 0 HA TRP A 39 8.332 3.710 -3.440 1.00 0.00 H new ATOM 0 HB2 TRP A 39 10.643 4.167 -4.187 1.00 0.00 H new ATOM 0 HB3 TRP A 39 10.987 5.006 -2.688 1.00 0.00 H new ATOM 0 HD1 TRP A 39 12.034 3.523 -0.788 1.00 0.00 H new ATOM 0 HE1 TRP A 39 12.334 0.996 -0.350 1.00 0.00 H new ATOM 0 HE3 TRP A 39 9.253 1.744 -4.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 11.472 -1.398 -1.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 9.037 -0.692 -4.973 1.00 0.00 H new ATOM 0 HH2 TRP A 39 10.136 -2.238 -3.409 1.00 0.00 H new ATOM 592 N TRP A 40 7.530 3.756 -1.081 1.00 0.00 N ATOM 593 CA TRP A 40 6.994 3.714 0.285 1.00 0.00 C ATOM 594 C TRP A 40 6.807 2.261 0.721 1.00 0.00 C ATOM 595 O TRP A 40 6.483 1.394 -0.094 1.00 0.00 O ATOM 596 CB TRP A 40 5.637 4.480 0.350 1.00 0.00 C ATOM 597 CG TRP A 40 5.773 5.958 0.057 1.00 0.00 C ATOM 598 CD1 TRP A 40 6.276 6.901 0.896 1.00 0.00 C ATOM 599 CD2 TRP A 40 5.421 6.654 -1.149 1.00 0.00 C ATOM 600 NE1 TRP A 40 6.282 8.128 0.291 1.00 0.00 N ATOM 601 CE2 TRP A 40 5.756 8.009 -0.957 1.00 0.00 C ATOM 602 CE3 TRP A 40 4.862 6.268 -2.368 1.00 0.00 C ATOM 603 CZ2 TRP A 40 5.555 8.973 -1.935 1.00 0.00 C ATOM 604 CZ3 TRP A 40 4.658 7.232 -3.335 1.00 0.00 C ATOM 605 CH2 TRP A 40 5.004 8.573 -3.116 1.00 0.00 C ATOM 0 H TRP A 40 7.075 3.097 -1.713 1.00 0.00 H new ATOM 0 HA TRP A 40 7.698 4.198 0.962 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.942 4.037 -0.364 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.201 4.351 1.341 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.623 6.709 1.901 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.626 8.993 0.709 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.595 5.238 -2.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 5.826 10.005 -1.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.222 6.947 -4.281 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.831 9.301 -3.895 1.00 0.00 H new ATOM 616 N GLU A 41 7.053 1.991 2.008 1.00 0.00 N ATOM 617 CA GLU A 41 6.716 0.707 2.621 1.00 0.00 C ATOM 618 C GLU A 41 5.351 0.862 3.302 1.00 0.00 C ATOM 619 O GLU A 41 5.202 1.668 4.232 1.00 0.00 O ATOM 620 CB GLU A 41 7.812 0.266 3.633 1.00 0.00 C ATOM 621 CG GLU A 41 7.503 -1.066 4.350 1.00 0.00 C ATOM 622 CD GLU A 41 8.685 -1.605 5.178 1.00 0.00 C ATOM 623 OE1 GLU A 41 8.985 -1.033 6.243 1.00 0.00 O ATOM 624 OE2 GLU A 41 9.332 -2.598 4.759 1.00 0.00 O ATOM 0 H GLU A 41 7.489 2.654 2.649 1.00 0.00 H new ATOM 0 HA GLU A 41 6.666 -0.074 1.863 1.00 0.00 H new ATOM 0 HB2 GLU A 41 8.762 0.172 3.107 1.00 0.00 H new ATOM 0 HB3 GLU A 41 7.938 1.049 4.381 1.00 0.00 H new ATOM 0 HG2 GLU A 41 6.644 -0.926 5.006 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.219 -1.812 3.608 1.00 0.00 H new ATOM 631 N GLY A 42 4.361 0.108 2.812 1.00 0.00 N ATOM 632 CA GLY A 42 3.006 0.123 3.347 1.00 0.00 C ATOM 633 C GLY A 42 2.714 -1.157 4.082 1.00 0.00 C ATOM 634 O GLY A 42 3.170 -2.226 3.664 1.00 0.00 O ATOM 0 H GLY A 42 4.484 -0.532 2.028 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.884 0.971 4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.290 0.255 2.536 1.00 0.00 H new ATOM 638 N GLU A 43 1.953 -1.063 5.171 1.00 0.00 N ATOM 639 CA GLU A 43 1.608 -2.212 6.001 1.00 0.00 C ATOM 640 C GLU A 43 0.102 -2.455 5.949 1.00 0.00 C ATOM 641 O GLU A 43 -0.693 -1.508 5.989 1.00 0.00 O ATOM 642 CB GLU A 43 2.072 -1.987 7.460 1.00 0.00 C ATOM 643 CG GLU A 43 1.984 -3.240 8.351 1.00 0.00 C ATOM 644 CD GLU A 43 2.561 -3.028 9.754 1.00 0.00 C ATOM 645 OE1 GLU A 43 3.809 -3.028 9.897 1.00 0.00 O ATOM 646 OE2 GLU A 43 1.777 -2.866 10.723 1.00 0.00 O ATOM 0 H GLU A 43 1.557 -0.183 5.502 1.00 0.00 H new ATOM 0 HA GLU A 43 2.121 -3.093 5.614 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.103 -1.633 7.451 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.467 -1.196 7.904 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.941 -3.544 8.437 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.516 -4.059 7.867 1.00 0.00 H new ATOM 653 N LYS A 44 -0.262 -3.734 5.825 1.00 0.00 N ATOM 654 CA LYS A 44 -1.635 -4.227 5.959 1.00 0.00 C ATOM 655 C LYS A 44 -2.069 -4.164 7.432 1.00 0.00 C ATOM 656 O LYS A 44 -1.240 -4.081 8.348 1.00 0.00 O ATOM 657 CB LYS A 44 -1.717 -5.701 5.432 1.00 0.00 C ATOM 658 CG LYS A 44 -1.309 -5.879 3.942 1.00 0.00 C ATOM 659 CD LYS A 44 -2.247 -5.139 2.962 1.00 0.00 C ATOM 660 CE LYS A 44 -3.682 -5.695 2.978 1.00 0.00 C ATOM 661 NZ LYS A 44 -4.611 -4.836 2.218 1.00 0.00 N ATOM 0 H LYS A 44 0.409 -4.475 5.623 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.305 -3.601 5.369 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.075 -6.330 6.049 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.737 -6.063 5.562 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -0.291 -5.515 3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -1.304 -6.941 3.698 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.270 -4.080 3.217 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.844 -5.215 1.952 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.687 -6.700 2.555 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.027 -5.781 4.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.547 -4.852 2.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.250 -3.861 2.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.692 -5.189 1.243 1.00 0.00 H new ATOM 675 N GLU A 45 -3.383 -4.252 7.646 1.00 0.00 N ATOM 676 CA GLU A 45 -4.005 -4.226 8.987 1.00 0.00 C ATOM 677 C GLU A 45 -3.605 -5.452 9.858 1.00 0.00 C ATOM 678 O GLU A 45 -3.890 -5.487 11.064 1.00 0.00 O ATOM 679 CB GLU A 45 -5.546 -4.159 8.825 1.00 0.00 C ATOM 680 CG GLU A 45 -6.157 -5.339 8.025 1.00 0.00 C ATOM 681 CD GLU A 45 -7.675 -5.227 7.840 1.00 0.00 C ATOM 682 OE1 GLU A 45 -8.428 -5.587 8.770 1.00 0.00 O ATOM 683 OE2 GLU A 45 -8.135 -4.768 6.767 1.00 0.00 O ATOM 0 H GLU A 45 -4.060 -4.345 6.889 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.639 -3.343 9.511 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.002 -4.132 9.814 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.807 -3.225 8.328 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.682 -5.389 7.045 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.929 -6.273 8.538 1.00 0.00 H new ATOM 690 N ASP A 46 -2.978 -6.457 9.222 1.00 0.00 N ATOM 691 CA ASP A 46 -2.536 -7.709 9.873 1.00 0.00 C ATOM 692 C ASP A 46 -1.109 -7.604 10.445 1.00 0.00 C ATOM 693 O ASP A 46 -0.658 -8.516 11.159 1.00 0.00 O ATOM 694 CB ASP A 46 -2.601 -8.863 8.845 1.00 0.00 C ATOM 695 CG ASP A 46 -3.960 -8.947 8.130 1.00 0.00 C ATOM 696 OD1 ASP A 46 -4.904 -9.562 8.676 1.00 0.00 O ATOM 697 OD2 ASP A 46 -4.093 -8.373 7.022 1.00 0.00 O ATOM 0 H ASP A 46 -2.759 -6.425 8.226 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.205 -7.902 10.712 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.813 -8.728 8.104 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.403 -9.807 9.352 1.00 0.00 H new ATOM 702 N GLY A 47 -0.411 -6.495 10.140 1.00 0.00 N ATOM 703 CA GLY A 47 1.004 -6.332 10.503 1.00 0.00 C ATOM 704 C GLY A 47 1.955 -6.743 9.381 1.00 0.00 C ATOM 705 O GLY A 47 3.176 -6.622 9.518 1.00 0.00 O ATOM 0 H GLY A 47 -0.807 -5.698 9.642 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.189 -5.291 10.766 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.218 -6.928 11.390 1.00 0.00 H new ATOM 709 N LEU A 48 1.385 -7.209 8.259 1.00 0.00 N ATOM 710 CA LEU A 48 2.146 -7.653 7.082 1.00 0.00 C ATOM 711 C LEU A 48 2.520 -6.439 6.218 1.00 0.00 C ATOM 712 O LEU A 48 1.666 -5.889 5.531 1.00 0.00 O ATOM 713 CB LEU A 48 1.299 -8.666 6.256 1.00 0.00 C ATOM 714 CG LEU A 48 0.857 -9.961 7.013 1.00 0.00 C ATOM 715 CD1 LEU A 48 -0.080 -10.834 6.140 1.00 0.00 C ATOM 716 CD2 LEU A 48 2.081 -10.763 7.526 1.00 0.00 C ATOM 0 H LEU A 48 0.375 -7.289 8.143 1.00 0.00 H new ATOM 0 HA LEU A 48 3.061 -8.147 7.409 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.406 -8.155 5.896 1.00 0.00 H new ATOM 0 HB3 LEU A 48 1.874 -8.960 5.378 1.00 0.00 H new ATOM 0 HG LEU A 48 0.286 -9.653 7.889 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.369 -11.726 6.696 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.972 -10.264 5.881 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.441 -11.127 5.228 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.738 -11.657 8.047 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.706 -11.053 6.681 1.00 0.00 H new ATOM 0 HD23 LEU A 48 2.661 -10.144 8.211 1.00 0.00 H new ATOM 728 N ARG A 49 3.797 -6.025 6.266 1.00 0.00 N ATOM 729 CA ARG A 49 4.299 -4.874 5.487 1.00 0.00 C ATOM 730 C ARG A 49 5.079 -5.377 4.274 1.00 0.00 C ATOM 731 O ARG A 49 5.611 -6.496 4.283 1.00 0.00 O ATOM 732 CB ARG A 49 5.184 -3.951 6.368 1.00 0.00 C ATOM 733 CG ARG A 49 6.436 -4.630 6.967 1.00 0.00 C ATOM 734 CD ARG A 49 7.232 -3.694 7.886 1.00 0.00 C ATOM 735 NE ARG A 49 8.418 -4.347 8.478 1.00 0.00 N ATOM 736 CZ ARG A 49 9.510 -3.703 8.920 1.00 0.00 C ATOM 737 NH1 ARG A 49 9.674 -2.397 8.699 1.00 0.00 N ATOM 738 NH2 ARG A 49 10.456 -4.370 9.554 1.00 0.00 N ATOM 0 H ARG A 49 4.509 -6.474 6.842 1.00 0.00 H new ATOM 0 HA ARG A 49 3.449 -4.285 5.143 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.503 -3.098 5.769 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.576 -3.559 7.183 1.00 0.00 H new ATOM 0 HG2 ARG A 49 6.132 -5.513 7.529 1.00 0.00 H new ATOM 0 HG3 ARG A 49 7.081 -4.974 6.158 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.550 -2.819 7.319 1.00 0.00 H new ATOM 0 HD3 ARG A 49 6.582 -3.337 8.685 1.00 0.00 H new ATOM 0 HE ARG A 49 8.406 -5.364 8.557 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.964 -1.873 8.188 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.510 -1.923 9.042 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.357 -5.373 9.708 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.286 -3.882 9.890 1.00 0.00 H new ATOM 752 N GLY A 50 5.133 -4.543 3.225 1.00 0.00 N ATOM 753 CA GLY A 50 5.761 -4.923 1.967 1.00 0.00 C ATOM 754 C GLY A 50 6.160 -3.733 1.120 1.00 0.00 C ATOM 755 O GLY A 50 5.995 -2.572 1.526 1.00 0.00 O ATOM 0 H GLY A 50 4.746 -3.599 3.231 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.645 -5.525 2.176 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.074 -5.551 1.400 1.00 0.00 H new ATOM 759 N TRP A 51 6.708 -4.046 -0.061 1.00 0.00 N ATOM 760 CA TRP A 51 7.158 -3.061 -1.048 1.00 0.00 C ATOM 761 C TRP A 51 5.955 -2.468 -1.804 1.00 0.00 C ATOM 762 O TRP A 51 5.085 -3.206 -2.282 1.00 0.00 O ATOM 763 CB TRP A 51 8.193 -3.715 -2.021 1.00 0.00 C ATOM 764 CG TRP A 51 7.794 -5.060 -2.615 1.00 0.00 C ATOM 765 CD1 TRP A 51 8.023 -6.301 -2.072 1.00 0.00 C ATOM 766 CD2 TRP A 51 7.118 -5.300 -3.865 1.00 0.00 C ATOM 767 NE1 TRP A 51 7.525 -7.275 -2.894 1.00 0.00 N ATOM 768 CE2 TRP A 51 6.969 -6.693 -3.997 1.00 0.00 C ATOM 769 CE3 TRP A 51 6.625 -4.469 -4.883 1.00 0.00 C ATOM 770 CZ2 TRP A 51 6.348 -7.277 -5.098 1.00 0.00 C ATOM 771 CZ3 TRP A 51 6.007 -5.048 -5.975 1.00 0.00 C ATOM 772 CH2 TRP A 51 5.879 -6.441 -6.074 1.00 0.00 C ATOM 0 H TRP A 51 6.853 -5.010 -0.361 1.00 0.00 H new ATOM 0 HA TRP A 51 7.656 -2.238 -0.535 1.00 0.00 H new ATOM 0 HB2 TRP A 51 8.382 -3.020 -2.840 1.00 0.00 H new ATOM 0 HB3 TRP A 51 9.135 -3.841 -1.487 1.00 0.00 H new ATOM 0 HD1 TRP A 51 8.524 -6.482 -1.132 1.00 0.00 H new ATOM 0 HE1 TRP A 51 7.563 -8.278 -2.712 1.00 0.00 H new ATOM 0 HE3 TRP A 51 6.727 -3.396 -4.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 6.241 -8.349 -5.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 5.618 -4.420 -6.762 1.00 0.00 H new ATOM 0 HH2 TRP A 51 5.398 -6.865 -6.943 1.00 0.00 H new ATOM 783 N PHE A 52 5.898 -1.126 -1.868 1.00 0.00 N ATOM 784 CA PHE A 52 4.831 -0.380 -2.560 1.00 0.00 C ATOM 785 C PHE A 52 5.454 0.758 -3.399 1.00 0.00 C ATOM 786 O PHE A 52 5.759 1.835 -2.863 1.00 0.00 O ATOM 787 CB PHE A 52 3.787 0.180 -1.540 1.00 0.00 C ATOM 788 CG PHE A 52 2.813 -0.870 -1.000 1.00 0.00 C ATOM 789 CD1 PHE A 52 3.106 -1.614 0.138 1.00 0.00 C ATOM 790 CD2 PHE A 52 1.599 -1.107 -1.639 1.00 0.00 C ATOM 791 CE1 PHE A 52 2.226 -2.569 0.607 1.00 0.00 C ATOM 792 CE2 PHE A 52 0.718 -2.059 -1.167 1.00 0.00 C ATOM 793 CZ PHE A 52 1.027 -2.786 -0.039 1.00 0.00 C ATOM 0 H PHE A 52 6.598 -0.523 -1.437 1.00 0.00 H new ATOM 0 HA PHE A 52 4.301 -1.059 -3.228 1.00 0.00 H new ATOM 0 HB2 PHE A 52 4.319 0.630 -0.702 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.217 0.975 -2.020 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.035 -1.442 0.662 1.00 0.00 H new ATOM 0 HD2 PHE A 52 1.342 -0.536 -2.519 1.00 0.00 H new ATOM 0 HE1 PHE A 52 2.478 -3.148 1.483 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.215 -2.234 -1.683 1.00 0.00 H new ATOM 0 HZ PHE A 52 0.333 -3.523 0.338 1.00 0.00 H new ATOM 803 N PRO A 53 5.721 0.508 -4.720 1.00 0.00 N ATOM 804 CA PRO A 53 6.070 1.570 -5.682 1.00 0.00 C ATOM 805 C PRO A 53 4.833 2.436 -5.998 1.00 0.00 C ATOM 806 O PRO A 53 3.702 1.921 -6.020 1.00 0.00 O ATOM 807 CB PRO A 53 6.569 0.795 -6.947 1.00 0.00 C ATOM 808 CG PRO A 53 6.719 -0.635 -6.499 1.00 0.00 C ATOM 809 CD PRO A 53 5.721 -0.821 -5.381 1.00 0.00 C ATOM 0 HA PRO A 53 6.826 2.257 -5.303 1.00 0.00 H new ATOM 0 HB2 PRO A 53 5.856 0.878 -7.767 1.00 0.00 H new ATOM 0 HB3 PRO A 53 7.516 1.197 -7.307 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.521 -1.325 -7.319 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.734 -0.833 -6.154 1.00 0.00 H new ATOM 0 HD2 PRO A 53 4.734 -1.085 -5.759 1.00 0.00 H new ATOM 0 HD3 PRO A 53 6.023 -1.614 -4.697 1.00 0.00 H new ATOM 817 N ALA A 54 5.061 3.732 -6.277 1.00 0.00 N ATOM 818 CA ALA A 54 3.982 4.699 -6.571 1.00 0.00 C ATOM 819 C ALA A 54 3.200 4.337 -7.856 1.00 0.00 C ATOM 820 O ALA A 54 2.073 4.804 -8.062 1.00 0.00 O ATOM 821 CB ALA A 54 4.562 6.116 -6.674 1.00 0.00 C ATOM 0 H ALA A 54 5.995 4.140 -6.306 1.00 0.00 H new ATOM 0 HA ALA A 54 3.271 4.657 -5.746 1.00 0.00 H new ATOM 0 HB1 ALA A 54 3.761 6.822 -6.891 1.00 0.00 H new ATOM 0 HB2 ALA A 54 5.037 6.384 -5.730 1.00 0.00 H new ATOM 0 HB3 ALA A 54 5.301 6.149 -7.474 1.00 0.00 H new ATOM 827 N SER A 55 3.820 3.504 -8.712 1.00 0.00 N ATOM 828 CA SER A 55 3.207 3.001 -9.953 1.00 0.00 C ATOM 829 C SER A 55 1.943 2.148 -9.662 1.00 0.00 C ATOM 830 O SER A 55 0.999 2.138 -10.456 1.00 0.00 O ATOM 831 CB SER A 55 4.256 2.179 -10.737 1.00 0.00 C ATOM 832 OG SER A 55 5.435 2.943 -10.960 1.00 0.00 O ATOM 0 H SER A 55 4.768 3.159 -8.560 1.00 0.00 H new ATOM 0 HA SER A 55 2.885 3.851 -10.554 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.504 1.274 -10.182 1.00 0.00 H new ATOM 0 HB3 SER A 55 3.837 1.863 -11.692 1.00 0.00 H new ATOM 0 HG SER A 55 6.086 2.403 -11.456 1.00 0.00 H new ATOM 838 N TYR A 56 1.933 1.461 -8.505 1.00 0.00 N ATOM 839 CA TYR A 56 0.828 0.563 -8.100 1.00 0.00 C ATOM 840 C TYR A 56 -0.136 1.257 -7.124 1.00 0.00 C ATOM 841 O TYR A 56 -1.317 0.890 -7.047 1.00 0.00 O ATOM 842 CB TYR A 56 1.396 -0.718 -7.444 1.00 0.00 C ATOM 843 CG TYR A 56 2.280 -1.563 -8.376 1.00 0.00 C ATOM 844 CD1 TYR A 56 3.652 -1.324 -8.483 1.00 0.00 C ATOM 845 CD2 TYR A 56 1.745 -2.608 -9.138 1.00 0.00 C ATOM 846 CE1 TYR A 56 4.453 -2.087 -9.311 1.00 0.00 C ATOM 847 CE2 TYR A 56 2.548 -3.377 -9.967 1.00 0.00 C ATOM 848 CZ TYR A 56 3.902 -3.113 -10.046 1.00 0.00 C ATOM 849 OH TYR A 56 4.712 -3.881 -10.861 1.00 0.00 O ATOM 0 H TYR A 56 2.689 1.511 -7.822 1.00 0.00 H new ATOM 0 HA TYR A 56 0.271 0.300 -8.999 1.00 0.00 H new ATOM 0 HB2 TYR A 56 1.978 -0.436 -6.566 1.00 0.00 H new ATOM 0 HB3 TYR A 56 0.566 -1.332 -7.093 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.096 -0.526 -7.906 1.00 0.00 H new ATOM 0 HD2 TYR A 56 0.688 -2.819 -9.079 1.00 0.00 H new ATOM 0 HE1 TYR A 56 5.510 -1.879 -9.382 1.00 0.00 H new ATOM 0 HE2 TYR A 56 2.117 -4.179 -10.548 1.00 0.00 H new ATOM 0 HH TYR A 56 4.171 -4.563 -11.310 1.00 0.00 H new ATOM 859 N VAL A 57 0.380 2.239 -6.350 1.00 0.00 N ATOM 860 CA VAL A 57 -0.392 2.910 -5.280 1.00 0.00 C ATOM 861 C VAL A 57 -0.127 4.431 -5.266 1.00 0.00 C ATOM 862 O VAL A 57 1.005 4.877 -5.441 1.00 0.00 O ATOM 863 CB VAL A 57 -0.075 2.300 -3.853 1.00 0.00 C ATOM 864 CG1 VAL A 57 -0.563 0.830 -3.729 1.00 0.00 C ATOM 865 CG2 VAL A 57 1.436 2.425 -3.498 1.00 0.00 C ATOM 0 H VAL A 57 1.334 2.586 -6.448 1.00 0.00 H new ATOM 0 HA VAL A 57 -1.445 2.737 -5.501 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.634 2.889 -3.126 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.326 0.450 -2.735 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -1.641 0.790 -3.885 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.065 0.217 -4.480 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.615 1.996 -2.512 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.029 1.890 -4.240 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.723 3.477 -3.493 1.00 0.00 H new ATOM 875 N GLN A 58 -1.194 5.227 -5.053 1.00 0.00 N ATOM 876 CA GLN A 58 -1.099 6.697 -4.885 1.00 0.00 C ATOM 877 C GLN A 58 -1.845 7.116 -3.610 1.00 0.00 C ATOM 878 O GLN A 58 -2.981 6.690 -3.387 1.00 0.00 O ATOM 879 CB GLN A 58 -1.674 7.444 -6.121 1.00 0.00 C ATOM 880 CG GLN A 58 -0.823 7.310 -7.393 1.00 0.00 C ATOM 881 CD GLN A 58 -1.390 8.096 -8.574 1.00 0.00 C ATOM 882 OE1 GLN A 58 -2.166 7.573 -9.368 1.00 0.00 O ATOM 883 NE2 GLN A 58 -1.022 9.365 -8.681 1.00 0.00 N ATOM 0 H GLN A 58 -2.148 4.872 -4.992 1.00 0.00 H new ATOM 0 HA GLN A 58 -0.047 6.969 -4.796 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -2.675 7.065 -6.326 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -1.777 8.501 -5.876 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.189 7.657 -7.185 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -0.750 6.257 -7.666 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -0.375 9.767 -8.003 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -1.386 9.939 -9.441 1.00 0.00 H new ATOM 892 N LEU A 59 -1.202 7.966 -2.788 1.00 0.00 N ATOM 893 CA LEU A 59 -1.710 8.331 -1.455 1.00 0.00 C ATOM 894 C LEU A 59 -2.765 9.449 -1.518 1.00 0.00 C ATOM 895 O LEU A 59 -2.634 10.408 -2.286 1.00 0.00 O ATOM 896 CB LEU A 59 -0.559 8.704 -0.464 1.00 0.00 C ATOM 897 CG LEU A 59 0.589 9.625 -1.005 1.00 0.00 C ATOM 898 CD1 LEU A 59 1.184 10.506 0.115 1.00 0.00 C ATOM 899 CD2 LEU A 59 1.701 8.782 -1.675 1.00 0.00 C ATOM 0 H LEU A 59 -0.319 8.417 -3.029 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.201 7.439 -1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.005 9.195 0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -0.108 7.778 -0.108 1.00 0.00 H new ATOM 0 HG LEU A 59 0.152 10.285 -1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 59 1.977 11.131 -0.296 1.00 0.00 H new ATOM 0 HD12 LEU A 59 0.402 11.140 0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.594 9.870 0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 59 2.486 9.442 -2.043 1.00 0.00 H new ATOM 0 HD22 LEU A 59 2.121 8.089 -0.946 1.00 0.00 H new ATOM 0 HD23 LEU A 59 1.279 8.220 -2.509 1.00 0.00 H new ATOM 911 N LEU A 60 -3.800 9.301 -0.673 1.00 0.00 N ATOM 912 CA LEU A 60 -4.942 10.215 -0.582 1.00 0.00 C ATOM 913 C LEU A 60 -4.637 11.321 0.465 1.00 0.00 C ATOM 914 O LEU A 60 -4.286 12.454 0.067 1.00 0.00 O ATOM 915 CB LEU A 60 -6.220 9.403 -0.195 1.00 0.00 C ATOM 916 CG LEU A 60 -6.615 8.248 -1.172 1.00 0.00 C ATOM 917 CD1 LEU A 60 -7.806 7.417 -0.630 1.00 0.00 C ATOM 918 CD2 LEU A 60 -6.903 8.791 -2.591 1.00 0.00 C ATOM 919 OXT LEU A 60 -4.699 11.032 1.687 1.00 0.00 O ATOM 0 H LEU A 60 -3.863 8.521 -0.019 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.119 10.697 -1.543 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.071 8.978 0.798 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.059 10.095 -0.123 1.00 0.00 H new ATOM 0 HG LEU A 60 -5.761 7.574 -1.241 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.049 6.625 -1.338 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -7.535 6.976 0.329 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.672 8.065 -0.499 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.175 7.965 -3.248 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -7.725 9.506 -2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -6.012 9.285 -2.979 1.00 0.00 H new TER 931 LEU A 60