USER MOD reduce.3.24.130724 H: found=0, std=0, add=465, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 464 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 TYR OH : rot 180:sc= -1.45! USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.533 X(o=-0.53,f=-0.57) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 28 THR OG1 : rot 32:sc= 0.146 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0156 USER MOD Single : A 36 HIS : no HD1:sc= -0.0546 X(o=-0.055,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 164:sc=-0.00721 (180deg=-0.119) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot -39:sc= 0.709 USER MOD Single : A 53 ASN :FLIP amide:sc= -0.111 F(o=-0.67,f=-0.11) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 59 N PHE A 5 1.829 5.330 -10.946 1.00 14.14 N ATOM 60 CA PHE A 5 2.153 5.393 -12.366 1.00 22.11 C ATOM 61 C PHE A 5 1.914 6.796 -12.917 1.00 22.41 C ATOM 62 O PHE A 5 0.981 7.486 -12.506 1.00 73.22 O ATOM 63 CB PHE A 5 1.318 4.377 -13.147 1.00 73.42 C ATOM 64 CG PHE A 5 1.787 2.960 -12.979 1.00 74.44 C ATOM 65 CD1 PHE A 5 1.374 2.203 -11.894 1.00 53.33 C ATOM 66 CD2 PHE A 5 2.640 2.384 -13.907 1.00 32.22 C ATOM 67 CE1 PHE A 5 1.804 0.899 -11.737 1.00 44.43 C ATOM 68 CE2 PHE A 5 3.073 1.080 -13.755 1.00 45.12 C ATOM 69 CZ PHE A 5 2.654 0.337 -12.669 1.00 63.24 C ATOM 0 HA PHE A 5 3.209 5.151 -12.483 1.00 22.11 H new ATOM 0 HB2 PHE A 5 0.279 4.448 -12.825 1.00 73.42 H new ATOM 0 HB3 PHE A 5 1.342 4.636 -14.205 1.00 73.42 H new ATOM 0 HD1 PHE A 5 0.708 2.637 -11.163 1.00 53.33 H new ATOM 0 HD2 PHE A 5 2.970 2.960 -14.759 1.00 32.22 H new ATOM 0 HE1 PHE A 5 1.476 0.320 -10.886 1.00 44.43 H new ATOM 0 HE2 PHE A 5 3.738 0.643 -14.485 1.00 45.12 H new ATOM 0 HZ PHE A 5 2.991 -0.682 -12.549 1.00 63.24 H new ATOM 79 N CYS A 6 2.765 7.211 -13.849 1.00 53.34 N ATOM 80 CA CYS A 6 2.649 8.531 -14.457 1.00 54.32 C ATOM 81 C CYS A 6 2.202 8.423 -15.912 1.00 63.24 C ATOM 82 O CYS A 6 2.361 7.379 -16.546 1.00 31.04 O ATOM 83 CB CYS A 6 3.985 9.273 -14.376 1.00 34.50 C ATOM 84 SG CYS A 6 4.610 9.495 -12.679 1.00 73.44 S ATOM 0 H CYS A 6 3.543 6.652 -14.200 1.00 53.34 H new ATOM 0 HA CYS A 6 1.895 9.092 -13.905 1.00 54.32 H new ATOM 0 HB2 CYS A 6 4.728 8.726 -14.957 1.00 34.50 H new ATOM 0 HB3 CYS A 6 3.874 10.252 -14.842 1.00 34.50 H new ATOM 89 N VAL A 7 1.643 9.509 -16.437 1.00 24.12 N ATOM 90 CA VAL A 7 1.175 9.537 -17.817 1.00 42.03 C ATOM 91 C VAL A 7 1.404 10.906 -18.447 1.00 42.25 C ATOM 92 O VAL A 7 1.322 11.933 -17.773 1.00 53.23 O ATOM 93 CB VAL A 7 -0.322 9.185 -17.910 1.00 4.53 C ATOM 94 CG1 VAL A 7 -0.768 9.129 -19.363 1.00 33.44 C ATOM 95 CG2 VAL A 7 -0.603 7.867 -17.205 1.00 12.23 C ATOM 0 H VAL A 7 1.503 10.381 -15.927 1.00 24.12 H new ATOM 0 HA VAL A 7 1.751 8.789 -18.361 1.00 42.03 H new ATOM 0 HB VAL A 7 -0.894 9.967 -17.410 1.00 4.53 H new ATOM 0 HG11 VAL A 7 -1.828 8.879 -19.409 1.00 33.44 H new ATOM 0 HG12 VAL A 7 -0.603 10.099 -19.832 1.00 33.44 H new ATOM 0 HG13 VAL A 7 -0.193 8.369 -19.891 1.00 33.44 H new ATOM 0 HG21 VAL A 7 -1.665 7.633 -17.280 1.00 12.23 H new ATOM 0 HG22 VAL A 7 -0.023 7.073 -17.674 1.00 12.23 H new ATOM 0 HG23 VAL A 7 -0.323 7.949 -16.155 1.00 12.23 H new ATOM 105 N TYR A 8 1.692 10.914 -19.744 1.00 72.33 N ATOM 106 CA TYR A 8 1.935 12.157 -20.466 1.00 51.01 C ATOM 107 C TYR A 8 0.778 12.475 -21.409 1.00 22.32 C ATOM 108 O TYR A 8 0.075 11.576 -21.872 1.00 10.42 O ATOM 109 CB TYR A 8 3.241 12.065 -21.256 1.00 42.44 C ATOM 110 CG TYR A 8 4.185 13.219 -21.002 1.00 22.21 C ATOM 111 CD1 TYR A 8 4.542 13.578 -19.708 1.00 62.21 C ATOM 112 CD2 TYR A 8 4.721 13.949 -22.056 1.00 11.03 C ATOM 113 CE1 TYR A 8 5.404 14.631 -19.471 1.00 54.30 C ATOM 114 CE2 TYR A 8 5.584 15.003 -21.828 1.00 43.21 C ATOM 115 CZ TYR A 8 5.922 15.341 -20.534 1.00 62.22 C ATOM 116 OH TYR A 8 6.782 16.390 -20.302 1.00 53.03 O ATOM 0 H TYR A 8 1.763 10.073 -20.317 1.00 72.33 H new ATOM 0 HA TYR A 8 2.016 12.962 -19.735 1.00 51.01 H new ATOM 0 HB2 TYR A 8 3.744 11.132 -21.002 1.00 42.44 H new ATOM 0 HB3 TYR A 8 3.010 12.023 -22.320 1.00 42.44 H new ATOM 0 HD1 TYR A 8 4.139 13.024 -18.873 1.00 62.21 H new ATOM 0 HD2 TYR A 8 4.458 13.688 -23.070 1.00 11.03 H new ATOM 0 HE1 TYR A 8 5.671 14.897 -18.459 1.00 54.30 H new ATOM 0 HE2 TYR A 8 5.992 15.560 -22.659 1.00 43.21 H new ATOM 0 HH TYR A 8 7.056 16.783 -21.157 1.00 53.03 H new ATOM 126 N TYR A 9 0.588 13.759 -21.689 1.00 40.10 N ATOM 127 CA TYR A 9 -0.484 14.198 -22.575 1.00 62.40 C ATOM 128 C TYR A 9 0.010 15.276 -23.535 1.00 73.42 C ATOM 129 O TYR A 9 1.121 15.786 -23.395 1.00 1.33 O ATOM 130 CB TYR A 9 -1.664 14.727 -21.759 1.00 0.42 C ATOM 131 CG TYR A 9 -2.349 13.667 -20.926 1.00 41.23 C ATOM 132 CD1 TYR A 9 -2.929 12.555 -21.523 1.00 31.44 C ATOM 133 CD2 TYR A 9 -2.415 13.778 -19.543 1.00 23.13 C ATOM 134 CE1 TYR A 9 -3.557 11.584 -20.766 1.00 5.22 C ATOM 135 CE2 TYR A 9 -3.039 12.811 -18.778 1.00 2.53 C ATOM 136 CZ TYR A 9 -3.609 11.717 -19.394 1.00 24.11 C ATOM 137 OH TYR A 9 -4.231 10.752 -18.636 1.00 74.43 O ATOM 0 H TYR A 9 1.162 14.515 -21.315 1.00 40.10 H new ATOM 0 HA TYR A 9 -0.812 13.339 -23.160 1.00 62.40 H new ATOM 0 HB2 TYR A 9 -1.313 15.523 -21.102 1.00 0.42 H new ATOM 0 HB3 TYR A 9 -2.393 15.172 -22.436 1.00 0.42 H new ATOM 0 HD1 TYR A 9 -2.889 12.447 -22.597 1.00 31.44 H new ATOM 0 HD2 TYR A 9 -1.971 14.634 -19.057 1.00 23.13 H new ATOM 0 HE1 TYR A 9 -4.004 10.726 -21.246 1.00 5.22 H new ATOM 0 HE2 TYR A 9 -3.080 12.912 -17.703 1.00 2.53 H new ATOM 0 HH TYR A 9 -4.179 10.996 -17.688 1.00 74.43 H new ATOM 147 N ASP A 10 -0.825 15.617 -24.510 1.00 71.14 N ATOM 148 CA ASP A 10 -0.476 16.635 -25.494 1.00 53.41 C ATOM 149 C ASP A 10 -1.515 17.753 -25.511 1.00 24.12 C ATOM 150 O ASP A 10 -2.680 17.536 -25.180 1.00 42.55 O ATOM 151 CB ASP A 10 -0.358 16.012 -26.886 1.00 23.45 C ATOM 152 CG ASP A 10 0.985 16.291 -27.533 1.00 34.34 C ATOM 153 OD1 ASP A 10 2.012 16.216 -26.826 1.00 34.33 O ATOM 154 OD2 ASP A 10 1.008 16.583 -28.746 1.00 43.42 O ATOM 0 H ASP A 10 -1.748 15.204 -24.640 1.00 71.14 H new ATOM 0 HA ASP A 10 0.487 17.061 -25.213 1.00 53.41 H new ATOM 0 HB2 ASP A 10 -0.506 14.935 -26.812 1.00 23.45 H new ATOM 0 HB3 ASP A 10 -1.153 16.400 -27.523 1.00 23.45 H new ATOM 159 N GLY A 11 -1.083 18.950 -25.897 1.00 62.43 N ATOM 160 CA GLY A 11 -1.987 20.084 -25.949 1.00 20.44 C ATOM 161 C GLY A 11 -3.246 19.786 -26.738 1.00 60.15 C ATOM 162 O GLY A 11 -3.226 19.768 -27.970 1.00 4.13 O ATOM 0 H GLY A 11 -0.123 19.154 -26.175 1.00 62.43 H new ATOM 0 HA2 GLY A 11 -2.258 20.375 -24.934 1.00 20.44 H new ATOM 0 HA3 GLY A 11 -1.473 20.934 -26.398 1.00 20.44 H new ATOM 166 N HIS A 12 -4.346 19.550 -26.030 1.00 25.42 N ATOM 167 CA HIS A 12 -5.620 19.250 -26.673 1.00 21.21 C ATOM 168 C HIS A 12 -6.752 19.223 -25.650 1.00 44.30 C ATOM 169 O HIS A 12 -6.654 18.559 -24.618 1.00 30.44 O ATOM 170 CB HIS A 12 -5.544 17.908 -27.402 1.00 31.02 C ATOM 171 CG HIS A 12 -5.367 18.040 -28.883 1.00 42.21 C ATOM 172 ND1 HIS A 12 -6.268 18.698 -29.693 1.00 72.13 N ATOM 173 CD2 HIS A 12 -4.383 17.596 -29.700 1.00 53.02 C ATOM 174 CE1 HIS A 12 -5.848 18.651 -30.945 1.00 23.12 C ATOM 175 NE2 HIS A 12 -4.706 17.988 -30.976 1.00 44.21 N ATOM 0 H HIS A 12 -4.381 19.561 -25.011 1.00 25.42 H new ATOM 0 HA HIS A 12 -5.827 20.037 -27.398 1.00 21.21 H new ATOM 0 HB2 HIS A 12 -4.714 17.330 -26.995 1.00 31.02 H new ATOM 0 HB3 HIS A 12 -6.455 17.343 -27.202 1.00 31.02 H new ATOM 0 HD2 HIS A 12 -3.507 17.038 -29.404 1.00 53.02 H new ATOM 0 HE1 HIS A 12 -6.352 19.081 -31.798 1.00 23.12 H new ATOM 0 HE2 HIS A 12 -4.154 17.798 -31.812 1.00 44.21 H new ATOM 183 N LEU A 13 -7.824 19.950 -25.943 1.00 11.42 N ATOM 184 CA LEU A 13 -8.975 20.011 -25.048 1.00 41.12 C ATOM 185 C LEU A 13 -9.434 18.610 -24.656 1.00 53.42 C ATOM 186 O LEU A 13 -9.116 17.619 -25.314 1.00 12.41 O ATOM 187 CB LEU A 13 -10.124 20.769 -25.714 1.00 52.44 C ATOM 188 CG LEU A 13 -10.334 22.211 -25.251 1.00 55.44 C ATOM 189 CD1 LEU A 13 -9.042 23.004 -25.372 1.00 14.45 C ATOM 190 CD2 LEU A 13 -11.445 22.873 -26.055 1.00 20.15 C ATOM 0 H LEU A 13 -7.921 20.506 -26.793 1.00 11.42 H new ATOM 0 HA LEU A 13 -8.674 20.541 -24.144 1.00 41.12 H new ATOM 0 HB2 LEU A 13 -9.953 20.775 -26.790 1.00 52.44 H new ATOM 0 HB3 LEU A 13 -11.047 20.215 -25.541 1.00 52.44 H new ATOM 0 HG LEU A 13 -10.630 22.196 -24.202 1.00 55.44 H new ATOM 0 HD11 LEU A 13 -9.211 24.028 -25.038 1.00 14.45 H new ATOM 0 HD12 LEU A 13 -8.273 22.543 -24.753 1.00 14.45 H new ATOM 0 HD13 LEU A 13 -8.715 23.011 -26.412 1.00 14.45 H new ATOM 0 HD21 LEU A 13 -11.581 23.899 -25.712 1.00 20.15 H new ATOM 0 HD22 LEU A 13 -11.177 22.876 -27.112 1.00 20.15 H new ATOM 0 HD23 LEU A 13 -12.373 22.319 -25.918 1.00 20.15 H new ATOM 202 N PRO A 14 -10.203 18.524 -23.560 1.00 44.41 N ATOM 203 CA PRO A 14 -10.725 17.250 -23.057 1.00 42.34 C ATOM 204 C PRO A 14 -11.793 16.660 -23.972 1.00 10.42 C ATOM 205 O PRO A 14 -12.223 15.523 -23.786 1.00 34.33 O ATOM 206 CB PRO A 14 -11.329 17.625 -21.702 1.00 22.34 C ATOM 207 CG PRO A 14 -11.666 19.071 -21.823 1.00 64.33 C ATOM 208 CD PRO A 14 -10.621 19.665 -22.727 1.00 71.44 C ATOM 0 HA PRO A 14 -9.949 16.487 -22.997 1.00 42.34 H new ATOM 0 HB2 PRO A 14 -12.216 17.029 -21.485 1.00 22.34 H new ATOM 0 HB3 PRO A 14 -10.622 17.450 -20.891 1.00 22.34 H new ATOM 0 HG2 PRO A 14 -12.664 19.206 -22.239 1.00 64.33 H new ATOM 0 HG3 PRO A 14 -11.659 19.556 -20.847 1.00 64.33 H new ATOM 0 HD2 PRO A 14 -11.026 20.477 -23.331 1.00 71.44 H new ATOM 0 HD3 PRO A 14 -9.786 20.076 -22.160 1.00 71.44 H new ATOM 216 N ALA A 15 -12.216 17.441 -24.960 1.00 54.52 N ATOM 217 CA ALA A 15 -13.232 16.995 -25.905 1.00 75.11 C ATOM 218 C ALA A 15 -12.657 15.986 -26.894 1.00 15.14 C ATOM 219 O ALA A 15 -13.335 15.040 -27.296 1.00 63.51 O ATOM 220 CB ALA A 15 -13.823 18.185 -26.646 1.00 55.02 C ATOM 0 H ALA A 15 -11.871 18.386 -25.127 1.00 54.52 H new ATOM 0 HA ALA A 15 -14.024 16.502 -25.342 1.00 75.11 H new ATOM 0 HB1 ALA A 15 -14.580 17.837 -27.348 1.00 55.02 H new ATOM 0 HB2 ALA A 15 -14.279 18.869 -25.930 1.00 55.02 H new ATOM 0 HB3 ALA A 15 -13.034 18.703 -27.191 1.00 55.02 H new ATOM 226 N THR A 16 -11.403 16.194 -27.283 1.00 14.52 N ATOM 227 CA THR A 16 -10.738 15.305 -28.226 1.00 20.42 C ATOM 228 C THR A 16 -9.298 15.035 -27.805 1.00 43.30 C ATOM 229 O THR A 16 -8.438 14.758 -28.642 1.00 33.03 O ATOM 230 CB THR A 16 -10.744 15.890 -29.651 1.00 23.05 C ATOM 231 OG1 THR A 16 -11.998 16.529 -29.913 1.00 10.05 O ATOM 232 CG2 THR A 16 -10.498 14.801 -30.684 1.00 2.10 C ATOM 0 H THR A 16 -10.828 16.971 -26.959 1.00 14.52 H new ATOM 0 HA THR A 16 -11.296 14.369 -28.224 1.00 20.42 H new ATOM 0 HB THR A 16 -9.941 16.624 -29.722 1.00 23.05 H new ATOM 0 HG1 THR A 16 -11.993 16.900 -30.820 1.00 10.05 H new ATOM 0 HG21 THR A 16 -10.507 15.238 -31.683 1.00 2.10 H new ATOM 0 HG22 THR A 16 -9.529 14.337 -30.500 1.00 2.10 H new ATOM 0 HG23 THR A 16 -11.282 14.047 -30.611 1.00 2.10 H new ATOM 240 N ARG A 17 -9.041 15.118 -26.504 1.00 0.23 N ATOM 241 CA ARG A 17 -7.704 14.884 -25.972 1.00 62.34 C ATOM 242 C ARG A 17 -7.146 13.554 -26.471 1.00 60.13 C ATOM 243 O ARG A 17 -7.892 12.688 -26.928 1.00 71.13 O ATOM 244 CB ARG A 17 -7.730 14.896 -24.443 1.00 12.22 C ATOM 245 CG ARG A 17 -6.528 15.585 -23.819 1.00 25.24 C ATOM 246 CD ARG A 17 -6.898 16.283 -22.519 1.00 64.23 C ATOM 247 NE ARG A 17 -5.829 16.196 -21.528 1.00 1.23 N ATOM 248 CZ ARG A 17 -4.687 16.869 -21.617 1.00 61.25 C ATOM 249 NH1 ARG A 17 -4.467 17.674 -22.648 1.00 22.50 N ATOM 250 NH2 ARG A 17 -3.762 16.737 -20.675 1.00 13.52 N ATOM 0 H ARG A 17 -9.742 15.346 -25.798 1.00 0.23 H new ATOM 0 HA ARG A 17 -7.055 15.686 -26.323 1.00 62.34 H new ATOM 0 HB2 ARG A 17 -8.639 15.395 -24.107 1.00 12.22 H new ATOM 0 HB3 ARG A 17 -7.778 13.869 -24.081 1.00 12.22 H new ATOM 0 HG2 ARG A 17 -5.745 14.851 -23.629 1.00 25.24 H new ATOM 0 HG3 ARG A 17 -6.120 16.313 -24.520 1.00 25.24 H new ATOM 0 HD2 ARG A 17 -7.121 17.331 -22.721 1.00 64.23 H new ATOM 0 HD3 ARG A 17 -7.806 15.836 -22.113 1.00 64.23 H new ATOM 0 HE ARG A 17 -5.967 15.585 -20.723 1.00 1.23 H new ATOM 0 HH11 ARG A 17 -5.175 17.777 -23.375 1.00 22.50 H new ATOM 0 HH12 ARG A 17 -3.589 18.190 -22.714 1.00 22.50 H new ATOM 0 HH21 ARG A 17 -3.927 16.118 -19.881 1.00 13.52 H new ATOM 0 HH22 ARG A 17 -2.886 17.254 -20.745 1.00 13.52 H new ATOM 264 N VAL A 18 -5.829 13.399 -26.381 1.00 2.22 N ATOM 265 CA VAL A 18 -5.171 12.175 -26.822 1.00 43.31 C ATOM 266 C VAL A 18 -3.991 11.830 -25.920 1.00 70.23 C ATOM 267 O VAL A 18 -3.144 12.677 -25.635 1.00 50.53 O ATOM 268 CB VAL A 18 -4.674 12.298 -28.275 1.00 24.12 C ATOM 269 CG1 VAL A 18 -4.033 10.996 -28.732 1.00 13.11 C ATOM 270 CG2 VAL A 18 -5.817 12.692 -29.197 1.00 72.23 C ATOM 0 H VAL A 18 -5.197 14.106 -26.006 1.00 2.22 H new ATOM 0 HA VAL A 18 -5.913 11.378 -26.766 1.00 43.31 H new ATOM 0 HB VAL A 18 -3.917 13.082 -28.317 1.00 24.12 H new ATOM 0 HG11 VAL A 18 -3.688 11.102 -29.761 1.00 13.11 H new ATOM 0 HG12 VAL A 18 -3.186 10.762 -28.087 1.00 13.11 H new ATOM 0 HG13 VAL A 18 -4.765 10.191 -28.676 1.00 13.11 H new ATOM 0 HG21 VAL A 18 -5.448 12.774 -30.219 1.00 72.23 H new ATOM 0 HG22 VAL A 18 -6.598 11.933 -29.153 1.00 72.23 H new ATOM 0 HG23 VAL A 18 -6.226 13.652 -28.880 1.00 72.23 H new ATOM 280 N LEU A 19 -3.941 10.580 -25.474 1.00 71.41 N ATOM 281 CA LEU A 19 -2.864 10.120 -24.604 1.00 50.20 C ATOM 282 C LEU A 19 -1.638 9.721 -25.419 1.00 74.43 C ATOM 283 O LEU A 19 -1.749 9.009 -26.418 1.00 71.44 O ATOM 284 CB LEU A 19 -3.335 8.937 -23.757 1.00 75.32 C ATOM 285 CG LEU A 19 -2.497 8.622 -22.518 1.00 14.35 C ATOM 286 CD1 LEU A 19 -3.382 8.114 -21.390 1.00 32.11 C ATOM 287 CD2 LEU A 19 -1.415 7.605 -22.849 1.00 75.11 C ATOM 0 H LEU A 19 -4.634 9.866 -25.700 1.00 71.41 H new ATOM 0 HA LEU A 19 -2.587 10.943 -23.945 1.00 50.20 H new ATOM 0 HB2 LEU A 19 -4.360 9.129 -23.439 1.00 75.32 H new ATOM 0 HB3 LEU A 19 -3.359 8.050 -24.390 1.00 75.32 H new ATOM 0 HG LEU A 19 -2.014 9.541 -22.187 1.00 14.35 H new ATOM 0 HD11 LEU A 19 -2.768 7.895 -20.516 1.00 32.11 H new ATOM 0 HD12 LEU A 19 -4.119 8.876 -21.134 1.00 32.11 H new ATOM 0 HD13 LEU A 19 -3.894 7.207 -21.710 1.00 32.11 H new ATOM 0 HD21 LEU A 19 -0.829 7.393 -21.955 1.00 75.11 H new ATOM 0 HD22 LEU A 19 -1.878 6.685 -23.206 1.00 75.11 H new ATOM 0 HD23 LEU A 19 -0.762 8.007 -23.624 1.00 75.11 H new ATOM 299 N LEU A 20 -0.470 10.181 -24.986 1.00 12.22 N ATOM 300 CA LEU A 20 0.778 9.870 -25.674 1.00 51.00 C ATOM 301 C LEU A 20 1.245 8.457 -25.342 1.00 22.43 C ATOM 302 O LEU A 20 1.363 7.608 -26.225 1.00 31.42 O ATOM 303 CB LEU A 20 1.860 10.881 -25.291 1.00 23.33 C ATOM 304 CG LEU A 20 1.525 12.351 -25.542 1.00 14.24 C ATOM 305 CD1 LEU A 20 2.343 13.249 -24.627 1.00 1.11 C ATOM 306 CD2 LEU A 20 1.765 12.712 -27.000 1.00 61.33 C ATOM 0 H LEU A 20 -0.361 10.771 -24.161 1.00 12.22 H new ATOM 0 HA LEU A 20 0.597 9.930 -26.747 1.00 51.00 H new ATOM 0 HB2 LEU A 20 2.087 10.757 -24.232 1.00 23.33 H new ATOM 0 HB3 LEU A 20 2.768 10.637 -25.842 1.00 23.33 H new ATOM 0 HG LEU A 20 0.469 12.506 -25.320 1.00 14.24 H new ATOM 0 HD11 LEU A 20 2.091 14.292 -24.820 1.00 1.11 H new ATOM 0 HD12 LEU A 20 2.121 13.009 -23.587 1.00 1.11 H new ATOM 0 HD13 LEU A 20 3.405 13.091 -24.817 1.00 1.11 H new ATOM 0 HD21 LEU A 20 1.521 13.762 -27.160 1.00 61.33 H new ATOM 0 HD22 LEU A 20 2.812 12.541 -27.250 1.00 61.33 H new ATOM 0 HD23 LEU A 20 1.134 12.092 -27.637 1.00 61.33 H new ATOM 318 N MET A 21 1.508 8.211 -24.062 1.00 41.33 N ATOM 319 CA MET A 21 1.959 6.899 -23.613 1.00 42.31 C ATOM 320 C MET A 21 2.168 6.884 -22.102 1.00 44.22 C ATOM 321 O MET A 21 2.363 7.930 -21.482 1.00 51.14 O ATOM 322 CB MET A 21 3.258 6.512 -24.323 1.00 74.15 C ATOM 323 CG MET A 21 3.178 5.181 -25.053 1.00 35.54 C ATOM 324 SD MET A 21 4.450 4.019 -24.520 1.00 41.43 S ATOM 325 CE MET A 21 3.541 2.477 -24.564 1.00 32.01 C ATOM 0 H MET A 21 1.416 8.903 -23.318 1.00 41.33 H new ATOM 0 HA MET A 21 1.186 6.172 -23.863 1.00 42.31 H new ATOM 0 HB2 MET A 21 3.519 7.293 -25.037 1.00 74.15 H new ATOM 0 HB3 MET A 21 4.064 6.467 -23.590 1.00 74.15 H new ATOM 0 HG2 MET A 21 2.195 4.739 -24.888 1.00 35.54 H new ATOM 0 HG3 MET A 21 3.274 5.353 -26.125 1.00 35.54 H new ATOM 0 HE1 MET A 21 4.195 1.660 -24.259 1.00 32.01 H new ATOM 0 HE2 MET A 21 2.692 2.536 -23.883 1.00 32.01 H new ATOM 0 HE3 MET A 21 3.182 2.295 -25.577 1.00 32.01 H new ATOM 335 N TYR A 22 2.127 5.693 -21.516 1.00 10.13 N ATOM 336 CA TYR A 22 2.309 5.543 -20.077 1.00 23.11 C ATOM 337 C TYR A 22 3.790 5.444 -19.723 1.00 0.02 C ATOM 338 O TYR A 22 4.612 5.039 -20.546 1.00 14.35 O ATOM 339 CB TYR A 22 1.569 4.302 -19.575 1.00 25.13 C ATOM 340 CG TYR A 22 0.066 4.463 -19.548 1.00 23.32 C ATOM 341 CD1 TYR A 22 -0.666 4.531 -20.727 1.00 2.31 C ATOM 342 CD2 TYR A 22 -0.622 4.547 -18.344 1.00 21.02 C ATOM 343 CE1 TYR A 22 -2.039 4.679 -20.707 1.00 72.13 C ATOM 344 CE2 TYR A 22 -1.995 4.693 -18.315 1.00 12.13 C ATOM 345 CZ TYR A 22 -2.699 4.759 -19.499 1.00 34.21 C ATOM 346 OH TYR A 22 -4.067 4.906 -19.474 1.00 73.32 O ATOM 0 H TYR A 22 1.969 4.817 -22.015 1.00 10.13 H new ATOM 0 HA TYR A 22 1.896 6.426 -19.590 1.00 23.11 H new ATOM 0 HB2 TYR A 22 1.824 3.455 -20.212 1.00 25.13 H new ATOM 0 HB3 TYR A 22 1.918 4.062 -18.571 1.00 25.13 H new ATOM 0 HD1 TYR A 22 -0.153 4.467 -21.675 1.00 2.31 H new ATOM 0 HD2 TYR A 22 -0.074 4.497 -17.415 1.00 21.02 H new ATOM 0 HE1 TYR A 22 -2.593 4.732 -21.633 1.00 72.13 H new ATOM 0 HE2 TYR A 22 -2.515 4.755 -17.370 1.00 12.13 H new ATOM 0 HH TYR A 22 -4.375 4.945 -18.544 1.00 73.32 H new ATOM 356 N VAL A 23 4.123 5.817 -18.491 1.00 64.41 N ATOM 357 CA VAL A 23 5.504 5.769 -18.025 1.00 62.13 C ATOM 358 C VAL A 23 5.601 5.097 -16.660 1.00 53.12 C ATOM 359 O VAL A 23 5.188 5.663 -15.648 1.00 12.21 O ATOM 360 CB VAL A 23 6.115 7.180 -17.935 1.00 62.13 C ATOM 361 CG1 VAL A 23 7.562 7.107 -17.472 1.00 62.23 C ATOM 362 CG2 VAL A 23 6.011 7.892 -19.276 1.00 31.33 C ATOM 0 H VAL A 23 3.455 6.156 -17.798 1.00 64.41 H new ATOM 0 HA VAL A 23 6.064 5.184 -18.755 1.00 62.13 H new ATOM 0 HB VAL A 23 5.552 7.755 -17.200 1.00 62.13 H new ATOM 0 HG11 VAL A 23 7.977 8.113 -17.414 1.00 62.23 H new ATOM 0 HG12 VAL A 23 7.606 6.640 -16.488 1.00 62.23 H new ATOM 0 HG13 VAL A 23 8.141 6.516 -18.181 1.00 62.23 H new ATOM 0 HG21 VAL A 23 6.447 8.887 -19.194 1.00 31.33 H new ATOM 0 HG22 VAL A 23 6.548 7.321 -20.034 1.00 31.33 H new ATOM 0 HG23 VAL A 23 4.963 7.978 -19.562 1.00 31.33 H new ATOM 372 N ARG A 24 6.149 3.887 -16.640 1.00 22.21 N ATOM 373 CA ARG A 24 6.300 3.137 -15.399 1.00 33.23 C ATOM 374 C ARG A 24 7.457 3.686 -14.569 1.00 35.42 C ATOM 375 O ARG A 24 8.488 4.083 -15.111 1.00 2.32 O ATOM 376 CB ARG A 24 6.531 1.655 -15.698 1.00 61.44 C ATOM 377 CG ARG A 24 5.505 1.058 -16.648 1.00 20.23 C ATOM 378 CD ARG A 24 5.689 -0.445 -16.794 1.00 10.32 C ATOM 379 NE ARG A 24 6.172 -0.810 -18.123 1.00 22.45 N ATOM 380 CZ ARG A 24 6.412 -2.062 -18.499 1.00 5.54 C ATOM 381 NH1 ARG A 24 6.215 -3.062 -17.651 1.00 11.42 N ATOM 382 NH2 ARG A 24 6.851 -2.314 -19.725 1.00 72.42 N ATOM 0 H ARG A 24 6.496 3.405 -17.469 1.00 22.21 H new ATOM 0 HA ARG A 24 5.380 3.245 -14.825 1.00 33.23 H new ATOM 0 HB2 ARG A 24 7.526 1.530 -16.126 1.00 61.44 H new ATOM 0 HB3 ARG A 24 6.514 1.097 -14.762 1.00 61.44 H new ATOM 0 HG2 ARG A 24 4.501 1.269 -16.280 1.00 20.23 H new ATOM 0 HG3 ARG A 24 5.593 1.533 -17.625 1.00 20.23 H new ATOM 0 HD2 ARG A 24 6.394 -0.799 -16.042 1.00 10.32 H new ATOM 0 HD3 ARG A 24 4.741 -0.947 -16.602 1.00 10.32 H new ATOM 0 HE ARG A 24 6.334 -0.064 -18.799 1.00 22.45 H new ATOM 0 HH11 ARG A 24 5.878 -2.872 -16.707 1.00 11.42 H new ATOM 0 HH12 ARG A 24 6.400 -4.022 -17.942 1.00 11.42 H new ATOM 0 HH21 ARG A 24 7.005 -1.547 -20.379 1.00 72.42 H new ATOM 0 HH22 ARG A 24 7.035 -3.275 -20.013 1.00 72.42 H new ATOM 396 N ILE A 25 7.277 3.704 -13.252 1.00 52.34 N ATOM 397 CA ILE A 25 8.305 4.204 -12.348 1.00 64.35 C ATOM 398 C ILE A 25 9.360 3.137 -12.073 1.00 10.20 C ATOM 399 O ILE A 25 9.613 2.782 -10.923 1.00 31.14 O ATOM 400 CB ILE A 25 7.701 4.670 -11.011 1.00 23.23 C ATOM 401 CG1 ILE A 25 6.463 5.533 -11.259 1.00 12.42 C ATOM 402 CG2 ILE A 25 8.736 5.438 -10.201 1.00 73.24 C ATOM 403 CD1 ILE A 25 6.754 6.800 -12.033 1.00 24.13 C ATOM 0 H ILE A 25 6.429 3.378 -12.788 1.00 52.34 H new ATOM 0 HA ILE A 25 8.773 5.056 -12.842 1.00 64.35 H new ATOM 0 HB ILE A 25 7.400 3.792 -10.440 1.00 23.23 H new ATOM 0 HG12 ILE A 25 5.724 4.946 -11.804 1.00 12.42 H new ATOM 0 HG13 ILE A 25 6.016 5.797 -10.300 1.00 12.42 H new ATOM 0 HG21 ILE A 25 8.294 5.761 -9.258 1.00 73.24 H new ATOM 0 HG22 ILE A 25 9.591 4.793 -9.999 1.00 73.24 H new ATOM 0 HG23 ILE A 25 9.065 6.311 -10.765 1.00 73.24 H new ATOM 0 HD11 ILE A 25 5.830 7.362 -12.172 1.00 24.13 H new ATOM 0 HD12 ILE A 25 7.469 7.408 -11.479 1.00 24.13 H new ATOM 0 HD13 ILE A 25 7.172 6.544 -13.006 1.00 24.13 H new ATOM 415 N GLY A 26 9.974 2.631 -13.138 1.00 63.20 N ATOM 416 CA GLY A 26 10.996 1.611 -12.990 1.00 1.01 C ATOM 417 C GLY A 26 12.283 1.971 -13.706 1.00 12.34 C ATOM 418 O GLY A 26 13.374 1.623 -13.252 1.00 74.55 O ATOM 0 H GLY A 26 9.782 2.909 -14.100 1.00 63.20 H new ATOM 0 HA2 GLY A 26 11.203 1.460 -11.931 1.00 1.01 H new ATOM 0 HA3 GLY A 26 10.620 0.665 -13.379 1.00 1.01 H new ATOM 422 N THR A 27 12.158 2.671 -14.829 1.00 75.02 N ATOM 423 CA THR A 27 13.319 3.076 -15.611 1.00 11.23 C ATOM 424 C THR A 27 13.054 4.381 -16.353 1.00 1.22 C ATOM 425 O THR A 27 11.937 4.900 -16.340 1.00 60.55 O ATOM 426 CB THR A 27 13.717 1.991 -16.629 1.00 50.43 C ATOM 427 OG1 THR A 27 14.977 2.318 -17.226 1.00 52.41 O ATOM 428 CG2 THR A 27 12.658 1.851 -17.712 1.00 40.54 C ATOM 0 H THR A 27 11.263 2.969 -15.217 1.00 75.02 H new ATOM 0 HA THR A 27 14.139 3.221 -14.908 1.00 11.23 H new ATOM 0 HB THR A 27 13.801 1.041 -16.101 1.00 50.43 H new ATOM 0 HG1 THR A 27 15.224 1.622 -17.871 1.00 52.41 H new ATOM 0 HG21 THR A 27 12.961 1.079 -18.419 1.00 40.54 H new ATOM 0 HG22 THR A 27 11.707 1.574 -17.257 1.00 40.54 H new ATOM 0 HG23 THR A 27 12.546 2.800 -18.236 1.00 40.54 H new ATOM 436 N THR A 28 14.088 4.909 -17.000 1.00 45.11 N ATOM 437 CA THR A 28 13.968 6.154 -17.748 1.00 14.34 C ATOM 438 C THR A 28 13.732 5.885 -19.229 1.00 52.35 C ATOM 439 O THR A 28 14.509 5.181 -19.873 1.00 74.42 O ATOM 440 CB THR A 28 15.226 7.029 -17.590 1.00 71.41 C ATOM 441 OG1 THR A 28 16.396 6.262 -17.895 1.00 4.01 O ATOM 442 CG2 THR A 28 15.328 7.580 -16.176 1.00 24.42 C ATOM 0 H THR A 28 15.019 4.493 -17.021 1.00 45.11 H new ATOM 0 HA THR A 28 13.111 6.687 -17.338 1.00 14.34 H new ATOM 0 HB THR A 28 15.150 7.866 -18.284 1.00 71.41 H new ATOM 0 HG1 THR A 28 16.180 5.593 -18.577 1.00 4.01 H new ATOM 0 HG21 THR A 28 16.224 8.195 -16.089 1.00 24.42 H new ATOM 0 HG22 THR A 28 14.449 8.187 -15.958 1.00 24.42 H new ATOM 0 HG23 THR A 28 15.384 6.754 -15.467 1.00 24.42 H new ATOM 450 N ALA A 29 12.655 6.452 -19.765 1.00 64.30 N ATOM 451 CA ALA A 29 12.319 6.275 -21.172 1.00 64.23 C ATOM 452 C ALA A 29 12.032 7.615 -21.841 1.00 30.03 C ATOM 453 O ALA A 29 11.997 8.655 -21.182 1.00 24.00 O ATOM 454 CB ALA A 29 11.125 5.344 -21.317 1.00 34.14 C ATOM 0 H ALA A 29 12.001 7.038 -19.246 1.00 64.30 H new ATOM 0 HA ALA A 29 13.178 5.826 -21.671 1.00 64.23 H new ATOM 0 HB1 ALA A 29 10.886 5.221 -22.373 1.00 34.14 H new ATOM 0 HB2 ALA A 29 11.366 4.373 -20.884 1.00 34.14 H new ATOM 0 HB3 ALA A 29 10.267 5.770 -20.797 1.00 34.14 H new ATOM 460 N THR A 30 11.827 7.584 -23.154 1.00 14.31 N ATOM 461 CA THR A 30 11.544 8.797 -23.912 1.00 22.42 C ATOM 462 C THR A 30 10.179 8.719 -24.585 1.00 73.50 C ATOM 463 O THR A 30 9.746 7.647 -25.009 1.00 32.51 O ATOM 464 CB THR A 30 12.619 9.051 -24.985 1.00 42.41 C ATOM 465 OG1 THR A 30 13.911 8.695 -24.479 1.00 54.42 O ATOM 466 CG2 THR A 30 12.621 10.511 -25.413 1.00 44.20 C ATOM 0 H THR A 30 11.852 6.732 -23.715 1.00 14.31 H new ATOM 0 HA THR A 30 11.548 9.623 -23.201 1.00 22.42 H new ATOM 0 HB THR A 30 12.387 8.434 -25.853 1.00 42.41 H new ATOM 0 HG1 THR A 30 14.588 8.858 -25.168 1.00 54.42 H new ATOM 0 HG21 THR A 30 13.388 10.667 -26.171 1.00 44.20 H new ATOM 0 HG22 THR A 30 11.646 10.771 -25.825 1.00 44.20 H new ATOM 0 HG23 THR A 30 12.830 11.143 -24.550 1.00 44.20 H new ATOM 474 N ILE A 31 9.505 9.860 -24.681 1.00 23.03 N ATOM 475 CA ILE A 31 8.189 9.920 -25.305 1.00 24.04 C ATOM 476 C ILE A 31 8.241 10.682 -26.624 1.00 52.42 C ATOM 477 O ILE A 31 8.755 11.800 -26.690 1.00 33.35 O ATOM 478 CB ILE A 31 7.157 10.589 -24.378 1.00 0.00 C ATOM 479 CG1 ILE A 31 7.089 9.853 -23.038 1.00 71.35 C ATOM 480 CG2 ILE A 31 5.789 10.618 -25.043 1.00 11.12 C ATOM 481 CD1 ILE A 31 6.288 10.587 -21.986 1.00 24.35 C ATOM 0 H ILE A 31 9.849 10.756 -24.335 1.00 23.03 H new ATOM 0 HA ILE A 31 7.882 8.892 -25.495 1.00 24.04 H new ATOM 0 HB ILE A 31 7.470 11.616 -24.191 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.650 8.868 -23.196 1.00 71.35 H new ATOM 0 HG13 ILE A 31 8.102 9.695 -22.667 1.00 71.35 H new ATOM 0 HG21 ILE A 31 5.070 11.094 -24.376 1.00 11.12 H new ATOM 0 HG22 ILE A 31 5.849 11.182 -25.974 1.00 11.12 H new ATOM 0 HG23 ILE A 31 5.467 9.599 -25.257 1.00 11.12 H new ATOM 0 HD11 ILE A 31 6.282 10.007 -21.063 1.00 24.35 H new ATOM 0 HD12 ILE A 31 6.739 11.562 -21.800 1.00 24.35 H new ATOM 0 HD13 ILE A 31 5.265 10.722 -22.336 1.00 24.35 H new ATOM 493 N THR A 32 7.703 10.072 -27.676 1.00 31.14 N ATOM 494 CA THR A 32 7.686 10.693 -28.994 1.00 65.41 C ATOM 495 C THR A 32 6.372 11.423 -29.241 1.00 53.44 C ATOM 496 O THR A 32 5.295 10.838 -29.130 1.00 60.04 O ATOM 497 CB THR A 32 7.899 9.651 -30.108 1.00 70.53 C ATOM 498 OG1 THR A 32 8.253 8.387 -29.536 1.00 23.30 O ATOM 499 CG2 THR A 32 8.988 10.101 -31.070 1.00 24.22 C ATOM 0 H THR A 32 7.273 9.148 -27.640 1.00 31.14 H new ATOM 0 HA THR A 32 8.506 11.411 -29.016 1.00 65.41 H new ATOM 0 HB THR A 32 6.966 9.550 -30.663 1.00 70.53 H new ATOM 0 HG1 THR A 32 8.385 7.730 -30.251 1.00 23.30 H new ATOM 0 HG21 THR A 32 9.120 9.349 -31.848 1.00 24.22 H new ATOM 0 HG22 THR A 32 8.701 11.048 -31.526 1.00 24.22 H new ATOM 0 HG23 THR A 32 9.924 10.229 -30.526 1.00 24.22 H new ATOM 507 N ALA A 33 6.467 12.706 -29.578 1.00 30.51 N ATOM 508 CA ALA A 33 5.285 13.515 -29.844 1.00 15.43 C ATOM 509 C ALA A 33 5.599 14.640 -30.824 1.00 12.51 C ATOM 510 O ALA A 33 6.621 15.315 -30.702 1.00 1.54 O ATOM 511 CB ALA A 33 4.731 14.083 -28.545 1.00 51.33 C ATOM 0 H ALA A 33 7.351 13.206 -29.673 1.00 30.51 H new ATOM 0 HA ALA A 33 4.530 12.873 -30.298 1.00 15.43 H new ATOM 0 HB1 ALA A 33 3.848 14.685 -28.759 1.00 51.33 H new ATOM 0 HB2 ALA A 33 4.460 13.266 -27.877 1.00 51.33 H new ATOM 0 HB3 ALA A 33 5.488 14.705 -28.068 1.00 51.33 H new ATOM 517 N ARG A 34 4.714 14.836 -31.796 1.00 41.31 N ATOM 518 CA ARG A 34 4.899 15.879 -32.799 1.00 33.34 C ATOM 519 C ARG A 34 6.274 15.769 -33.450 1.00 3.11 C ATOM 520 O ARG A 34 6.974 16.767 -33.617 1.00 63.35 O ATOM 521 CB ARG A 34 4.731 17.261 -32.165 1.00 25.13 C ATOM 522 CG ARG A 34 3.435 17.422 -31.388 1.00 21.34 C ATOM 523 CD ARG A 34 3.113 18.887 -31.139 1.00 73.12 C ATOM 524 NE ARG A 34 2.549 19.532 -32.322 1.00 61.53 N ATOM 525 CZ ARG A 34 1.287 19.383 -32.709 1.00 11.31 C ATOM 526 NH1 ARG A 34 0.461 18.617 -32.009 1.00 44.14 N ATOM 527 NH2 ARG A 34 0.848 20.003 -33.797 1.00 70.21 N ATOM 0 H ARG A 34 3.862 14.287 -31.911 1.00 41.31 H new ATOM 0 HA ARG A 34 4.140 15.746 -33.570 1.00 33.34 H new ATOM 0 HB2 ARG A 34 5.571 17.449 -31.496 1.00 25.13 H new ATOM 0 HB3 ARG A 34 4.771 18.018 -32.948 1.00 25.13 H new ATOM 0 HG2 ARG A 34 2.618 16.958 -31.941 1.00 21.34 H new ATOM 0 HG3 ARG A 34 3.513 16.899 -30.435 1.00 21.34 H new ATOM 0 HD2 ARG A 34 2.408 18.968 -30.311 1.00 73.12 H new ATOM 0 HD3 ARG A 34 4.020 19.411 -30.838 1.00 73.12 H new ATOM 0 HE ARG A 34 3.157 20.130 -32.882 1.00 61.53 H new ATOM 0 HH11 ARG A 34 0.794 18.140 -31.171 1.00 44.14 H new ATOM 0 HH12 ARG A 34 -0.507 18.505 -32.309 1.00 44.14 H new ATOM 0 HH21 ARG A 34 1.480 20.594 -34.337 1.00 70.21 H new ATOM 0 HH22 ARG A 34 -0.121 19.888 -34.093 1.00 70.21 H new ATOM 541 N GLY A 35 6.655 14.549 -33.815 1.00 22.52 N ATOM 542 CA GLY A 35 7.945 14.331 -34.443 1.00 23.23 C ATOM 543 C GLY A 35 9.099 14.787 -33.571 1.00 73.31 C ATOM 544 O GLY A 35 10.204 15.019 -34.062 1.00 72.14 O ATOM 0 H GLY A 35 6.093 13.707 -33.687 1.00 22.52 H new ATOM 0 HA2 GLY A 35 8.061 13.271 -34.669 1.00 23.23 H new ATOM 0 HA3 GLY A 35 7.978 14.865 -35.393 1.00 23.23 H new ATOM 548 N HIS A 36 8.842 14.917 -32.273 1.00 41.13 N ATOM 549 CA HIS A 36 9.868 15.350 -31.331 1.00 70.20 C ATOM 550 C HIS A 36 9.966 14.384 -30.154 1.00 10.55 C ATOM 551 O HIS A 36 8.954 14.006 -29.564 1.00 63.12 O ATOM 552 CB HIS A 36 9.564 16.760 -30.825 1.00 54.23 C ATOM 553 CG HIS A 36 9.857 17.833 -31.829 1.00 31.32 C ATOM 554 ND1 HIS A 36 9.038 18.925 -32.024 1.00 4.23 N ATOM 555 CD2 HIS A 36 10.887 17.977 -32.695 1.00 20.12 C ATOM 556 CE1 HIS A 36 9.552 19.694 -32.967 1.00 55.14 C ATOM 557 NE2 HIS A 36 10.674 19.141 -33.391 1.00 12.20 N ATOM 0 H HIS A 36 7.933 14.729 -31.850 1.00 41.13 H new ATOM 0 HA HIS A 36 10.825 15.359 -31.852 1.00 70.20 H new ATOM 0 HB2 HIS A 36 8.513 16.817 -30.541 1.00 54.23 H new ATOM 0 HB3 HIS A 36 10.148 16.948 -29.924 1.00 54.23 H new ATOM 0 HD2 HIS A 36 11.721 17.302 -32.816 1.00 20.12 H new ATOM 0 HE1 HIS A 36 9.127 20.618 -33.330 1.00 55.14 H new ATOM 0 HE2 HIS A 36 11.283 19.518 -34.117 1.00 12.20 H new ATOM 565 N GLU A 37 11.190 13.990 -29.818 1.00 4.31 N ATOM 566 CA GLU A 37 11.419 13.068 -28.712 1.00 32.21 C ATOM 567 C GLU A 37 11.651 13.827 -27.409 1.00 1.50 C ATOM 568 O GLU A 37 12.437 14.774 -27.361 1.00 12.22 O ATOM 569 CB GLU A 37 12.619 12.166 -29.010 1.00 55.22 C ATOM 570 CG GLU A 37 13.929 12.923 -29.148 1.00 21.41 C ATOM 571 CD GLU A 37 15.095 12.014 -29.486 1.00 74.54 C ATOM 572 OE1 GLU A 37 14.896 10.781 -29.513 1.00 23.33 O ATOM 573 OE2 GLU A 37 16.204 12.534 -29.725 1.00 2.23 O ATOM 0 H GLU A 37 12.038 14.295 -30.296 1.00 4.31 H new ATOM 0 HA GLU A 37 10.528 12.450 -28.599 1.00 32.21 H new ATOM 0 HB2 GLU A 37 12.717 11.430 -28.212 1.00 55.22 H new ATOM 0 HB3 GLU A 37 12.429 11.615 -29.931 1.00 55.22 H new ATOM 0 HG2 GLU A 37 13.827 13.680 -29.925 1.00 21.41 H new ATOM 0 HG3 GLU A 37 14.141 13.448 -28.217 1.00 21.41 H new ATOM 580 N PHE A 38 10.961 13.406 -26.354 1.00 64.12 N ATOM 581 CA PHE A 38 11.090 14.047 -25.051 1.00 25.55 C ATOM 582 C PHE A 38 11.473 13.029 -23.980 1.00 22.21 C ATOM 583 O PHE A 38 10.685 12.149 -23.635 1.00 55.54 O ATOM 584 CB PHE A 38 9.781 14.739 -24.667 1.00 41.01 C ATOM 585 CG PHE A 38 9.192 15.564 -25.776 1.00 21.33 C ATOM 586 CD1 PHE A 38 9.954 16.522 -26.425 1.00 23.53 C ATOM 587 CD2 PHE A 38 7.876 15.381 -26.168 1.00 51.34 C ATOM 588 CE1 PHE A 38 9.416 17.282 -27.446 1.00 35.15 C ATOM 589 CE2 PHE A 38 7.332 16.138 -27.189 1.00 12.33 C ATOM 590 CZ PHE A 38 8.102 17.091 -27.827 1.00 61.42 C ATOM 0 H PHE A 38 10.307 12.624 -26.376 1.00 64.12 H new ATOM 0 HA PHE A 38 11.881 14.794 -25.118 1.00 25.55 H new ATOM 0 HB2 PHE A 38 9.056 13.984 -24.362 1.00 41.01 H new ATOM 0 HB3 PHE A 38 9.958 15.379 -23.803 1.00 41.01 H new ATOM 0 HD1 PHE A 38 10.981 16.677 -26.129 1.00 23.53 H new ATOM 0 HD2 PHE A 38 7.269 14.639 -25.671 1.00 51.34 H new ATOM 0 HE1 PHE A 38 10.022 18.024 -27.945 1.00 35.15 H new ATOM 0 HE2 PHE A 38 6.306 15.984 -27.488 1.00 12.33 H new ATOM 0 HZ PHE A 38 7.677 17.686 -28.622 1.00 61.42 H new ATOM 600 N GLU A 39 12.690 13.156 -23.459 1.00 33.11 N ATOM 601 CA GLU A 39 13.178 12.246 -22.429 1.00 15.52 C ATOM 602 C GLU A 39 12.929 12.818 -21.036 1.00 41.40 C ATOM 603 O GLU A 39 13.442 13.883 -20.689 1.00 74.32 O ATOM 604 CB GLU A 39 14.671 11.976 -22.622 1.00 21.31 C ATOM 605 CG GLU A 39 15.509 13.238 -22.731 1.00 44.33 C ATOM 606 CD GLU A 39 16.234 13.344 -24.059 1.00 52.32 C ATOM 607 OE1 GLU A 39 15.598 13.759 -25.051 1.00 24.21 O ATOM 608 OE2 GLU A 39 17.437 13.013 -24.106 1.00 20.21 O ATOM 0 H GLU A 39 13.355 13.879 -23.733 1.00 33.11 H new ATOM 0 HA GLU A 39 12.632 11.307 -22.521 1.00 15.52 H new ATOM 0 HB2 GLU A 39 15.035 11.380 -21.785 1.00 21.31 H new ATOM 0 HB3 GLU A 39 14.810 11.379 -23.523 1.00 21.31 H new ATOM 0 HG2 GLU A 39 14.866 14.109 -22.602 1.00 44.33 H new ATOM 0 HG3 GLU A 39 16.238 13.257 -21.921 1.00 44.33 H new ATOM 615 N VAL A 40 12.138 12.104 -20.242 1.00 21.02 N ATOM 616 CA VAL A 40 11.821 12.539 -18.887 1.00 21.13 C ATOM 617 C VAL A 40 12.400 11.580 -17.852 1.00 53.03 C ATOM 618 O VAL A 40 13.123 10.646 -18.195 1.00 23.42 O ATOM 619 CB VAL A 40 10.300 12.649 -18.674 1.00 54.10 C ATOM 620 CG1 VAL A 40 9.682 13.582 -19.705 1.00 4.13 C ATOM 621 CG2 VAL A 40 9.653 11.273 -18.733 1.00 11.50 C ATOM 0 H VAL A 40 11.705 11.221 -20.514 1.00 21.02 H new ATOM 0 HA VAL A 40 12.271 13.524 -18.758 1.00 21.13 H new ATOM 0 HB VAL A 40 10.119 13.069 -17.685 1.00 54.10 H new ATOM 0 HG11 VAL A 40 8.607 13.647 -19.539 1.00 4.13 H new ATOM 0 HG12 VAL A 40 10.125 14.574 -19.610 1.00 4.13 H new ATOM 0 HG13 VAL A 40 9.871 13.195 -20.706 1.00 4.13 H new ATOM 0 HG21 VAL A 40 8.578 11.370 -18.580 1.00 11.50 H new ATOM 0 HG22 VAL A 40 9.842 10.823 -19.708 1.00 11.50 H new ATOM 0 HG23 VAL A 40 10.075 10.639 -17.953 1.00 11.50 H new ATOM 631 N GLU A 41 12.075 11.818 -16.585 1.00 50.44 N ATOM 632 CA GLU A 41 12.563 10.975 -15.501 1.00 4.23 C ATOM 633 C GLU A 41 11.435 10.622 -14.536 1.00 2.34 C ATOM 634 O GLU A 41 10.736 11.502 -14.033 1.00 63.31 O ATOM 635 CB GLU A 41 13.693 11.680 -14.746 1.00 70.33 C ATOM 636 CG GLU A 41 14.281 10.850 -13.617 1.00 53.11 C ATOM 637 CD GLU A 41 15.782 11.022 -13.487 1.00 14.43 C ATOM 638 OE1 GLU A 41 16.231 12.171 -13.290 1.00 23.23 O ATOM 639 OE2 GLU A 41 16.506 10.010 -13.582 1.00 21.12 O ATOM 0 H GLU A 41 11.476 12.587 -16.285 1.00 50.44 H new ATOM 0 HA GLU A 41 12.947 10.053 -15.937 1.00 4.23 H new ATOM 0 HB2 GLU A 41 14.486 11.934 -15.450 1.00 70.33 H new ATOM 0 HB3 GLU A 41 13.316 12.618 -14.338 1.00 70.33 H new ATOM 0 HG2 GLU A 41 13.804 11.131 -12.678 1.00 53.11 H new ATOM 0 HG3 GLU A 41 14.053 9.798 -13.788 1.00 53.11 H new ATOM 646 N ALA A 42 11.264 9.329 -14.282 1.00 60.03 N ATOM 647 CA ALA A 42 10.223 8.859 -13.377 1.00 54.12 C ATOM 648 C ALA A 42 10.807 8.464 -12.026 1.00 24.54 C ATOM 649 O ALA A 42 11.667 7.586 -11.942 1.00 43.20 O ATOM 650 CB ALA A 42 9.476 7.686 -13.995 1.00 41.11 C ATOM 0 H ALA A 42 11.833 8.588 -14.691 1.00 60.03 H new ATOM 0 HA ALA A 42 9.521 9.677 -13.214 1.00 54.12 H new ATOM 0 HB1 ALA A 42 8.701 7.345 -13.308 1.00 41.11 H new ATOM 0 HB2 ALA A 42 9.017 8.000 -14.932 1.00 41.11 H new ATOM 0 HB3 ALA A 42 10.174 6.871 -14.188 1.00 41.11 H new ATOM 656 N LYS A 43 10.337 9.116 -10.968 1.00 55.45 N ATOM 657 CA LYS A 43 10.812 8.833 -9.619 1.00 51.15 C ATOM 658 C LYS A 43 9.678 8.315 -8.741 1.00 12.44 C ATOM 659 O LYS A 43 9.904 7.538 -7.813 1.00 60.11 O ATOM 660 CB LYS A 43 11.421 10.091 -8.996 1.00 55.43 C ATOM 661 CG LYS A 43 12.715 10.532 -9.657 1.00 41.22 C ATOM 662 CD LYS A 43 13.702 11.081 -8.640 1.00 73.11 C ATOM 663 CE LYS A 43 14.468 9.964 -7.949 1.00 24.04 C ATOM 664 NZ LYS A 43 15.476 9.341 -8.851 1.00 52.22 N ATOM 0 H LYS A 43 9.626 9.846 -11.019 1.00 55.45 H new ATOM 0 HA LYS A 43 11.578 8.061 -9.685 1.00 51.15 H new ATOM 0 HB2 LYS A 43 10.697 10.903 -9.057 1.00 55.43 H new ATOM 0 HB3 LYS A 43 11.607 9.908 -7.938 1.00 55.43 H new ATOM 0 HG2 LYS A 43 13.163 9.688 -10.181 1.00 41.22 H new ATOM 0 HG3 LYS A 43 12.501 11.295 -10.406 1.00 41.22 H new ATOM 0 HD2 LYS A 43 14.403 11.751 -9.137 1.00 73.11 H new ATOM 0 HD3 LYS A 43 13.168 11.672 -7.896 1.00 73.11 H new ATOM 0 HE2 LYS A 43 14.968 10.360 -7.065 1.00 24.04 H new ATOM 0 HE3 LYS A 43 13.768 9.202 -7.606 1.00 24.04 H new ATOM 0 HZ1 LYS A 43 16.151 8.787 -8.287 1.00 52.22 H new ATOM 0 HZ2 LYS A 43 14.996 8.716 -9.529 1.00 52.22 H new ATOM 0 HZ3 LYS A 43 15.986 10.085 -9.368 1.00 52.22 H new ATOM 678 N ASP A 44 8.459 8.750 -9.039 1.00 55.01 N ATOM 679 CA ASP A 44 7.289 8.328 -8.277 1.00 54.15 C ATOM 680 C ASP A 44 6.020 8.971 -8.829 1.00 41.23 C ATOM 681 O ASP A 44 6.042 9.601 -9.887 1.00 22.35 O ATOM 682 CB ASP A 44 7.458 8.689 -6.801 1.00 15.22 C ATOM 683 CG ASP A 44 7.304 7.487 -5.890 1.00 14.33 C ATOM 684 OD1 ASP A 44 7.985 6.469 -6.131 1.00 4.43 O ATOM 685 OD2 ASP A 44 6.501 7.564 -4.936 1.00 54.20 O ATOM 0 H ASP A 44 8.255 9.395 -9.803 1.00 55.01 H new ATOM 0 HA ASP A 44 7.196 7.246 -8.370 1.00 54.15 H new ATOM 0 HB2 ASP A 44 8.442 9.133 -6.649 1.00 15.22 H new ATOM 0 HB3 ASP A 44 6.722 9.445 -6.528 1.00 15.22 H new ATOM 690 N GLN A 45 4.917 8.807 -8.107 1.00 31.14 N ATOM 691 CA GLN A 45 3.639 9.370 -8.526 1.00 11.15 C ATOM 692 C GLN A 45 3.774 10.858 -8.832 1.00 61.15 C ATOM 693 O GLN A 45 3.093 11.384 -9.711 1.00 41.43 O ATOM 694 CB GLN A 45 2.582 9.155 -7.440 1.00 45.03 C ATOM 695 CG GLN A 45 1.158 9.361 -7.929 1.00 12.33 C ATOM 696 CD GLN A 45 0.154 8.512 -7.175 1.00 34.22 C ATOM 697 OE1 GLN A 45 -0.524 7.665 -7.759 1.00 44.50 O ATOM 698 NE2 GLN A 45 0.052 8.733 -5.869 1.00 41.35 N ATOM 0 H GLN A 45 4.882 8.289 -7.229 1.00 31.14 H new ATOM 0 HA GLN A 45 3.326 8.857 -9.435 1.00 11.15 H new ATOM 0 HB2 GLN A 45 2.679 8.144 -7.045 1.00 45.03 H new ATOM 0 HB3 GLN A 45 2.777 9.840 -6.614 1.00 45.03 H new ATOM 0 HG2 GLN A 45 0.890 10.412 -7.824 1.00 12.33 H new ATOM 0 HG3 GLN A 45 1.105 9.123 -8.991 1.00 12.33 H new ATOM 0 HE21 GLN A 45 0.633 9.444 -5.425 1.00 41.35 H new ATOM 0 HE22 GLN A 45 -0.607 8.191 -5.310 1.00 41.35 H new ATOM 707 N ASN A 46 4.657 11.530 -8.101 1.00 65.04 N ATOM 708 CA ASN A 46 4.881 12.958 -8.295 1.00 42.02 C ATOM 709 C ASN A 46 5.735 13.212 -9.534 1.00 74.32 C ATOM 710 O ASN A 46 6.948 13.396 -9.439 1.00 24.44 O ATOM 711 CB ASN A 46 5.559 13.561 -7.063 1.00 60.01 C ATOM 712 CG ASN A 46 4.814 13.246 -5.781 1.00 34.53 C ATOM 713 OD1 ASN A 46 3.716 13.752 -5.547 1.00 71.41 O ATOM 714 ND2 ASN A 46 5.409 12.405 -4.942 1.00 52.30 N ATOM 0 H ASN A 46 5.229 11.109 -7.369 1.00 65.04 H new ATOM 0 HA ASN A 46 3.912 13.436 -8.439 1.00 42.02 H new ATOM 0 HB2 ASN A 46 6.578 13.181 -6.990 1.00 60.01 H new ATOM 0 HB3 ASN A 46 5.629 14.642 -7.183 1.00 60.01 H new ATOM 0 HD21 ASN A 46 4.955 12.155 -4.063 1.00 52.30 H new ATOM 0 HD22 ASN A 46 6.319 12.009 -5.177 1.00 52.30 H new ATOM 721 N CYS A 47 5.092 13.221 -10.697 1.00 35.00 N ATOM 722 CA CYS A 47 5.790 13.452 -11.956 1.00 13.23 C ATOM 723 C CYS A 47 5.501 14.853 -12.489 1.00 31.44 C ATOM 724 O CYS A 47 4.360 15.315 -12.466 1.00 1.13 O ATOM 725 CB CYS A 47 5.377 12.405 -12.992 1.00 12.11 C ATOM 726 SG CYS A 47 6.157 10.776 -12.754 1.00 53.04 S ATOM 0 H CYS A 47 4.088 13.071 -10.794 1.00 35.00 H new ATOM 0 HA CYS A 47 6.861 13.367 -11.770 1.00 13.23 H new ATOM 0 HB2 CYS A 47 4.294 12.286 -12.960 1.00 12.11 H new ATOM 0 HB3 CYS A 47 5.628 12.774 -13.986 1.00 12.11 H new ATOM 731 N LYS A 48 6.543 15.523 -12.969 1.00 13.33 N ATOM 732 CA LYS A 48 6.403 16.870 -13.509 1.00 51.23 C ATOM 733 C LYS A 48 7.139 17.002 -14.839 1.00 32.11 C ATOM 734 O LYS A 48 8.252 16.500 -14.996 1.00 74.54 O ATOM 735 CB LYS A 48 6.940 17.900 -12.513 1.00 12.21 C ATOM 736 CG LYS A 48 8.427 17.763 -12.238 1.00 64.15 C ATOM 737 CD LYS A 48 8.793 18.300 -10.865 1.00 31.22 C ATOM 738 CE LYS A 48 8.976 17.175 -9.857 1.00 54.13 C ATOM 739 NZ LYS A 48 8.452 17.544 -8.513 1.00 55.01 N ATOM 0 H LYS A 48 7.494 15.155 -12.995 1.00 13.33 H new ATOM 0 HA LYS A 48 5.343 17.057 -13.680 1.00 51.23 H new ATOM 0 HB2 LYS A 48 6.741 18.901 -12.896 1.00 12.21 H new ATOM 0 HB3 LYS A 48 6.395 17.803 -11.574 1.00 12.21 H new ATOM 0 HG2 LYS A 48 8.716 16.714 -12.308 1.00 64.15 H new ATOM 0 HG3 LYS A 48 8.990 18.300 -13.001 1.00 64.15 H new ATOM 0 HD2 LYS A 48 9.712 18.881 -10.934 1.00 31.22 H new ATOM 0 HD3 LYS A 48 8.013 18.977 -10.518 1.00 31.22 H new ATOM 0 HE2 LYS A 48 8.464 16.281 -10.213 1.00 54.13 H new ATOM 0 HE3 LYS A 48 10.034 16.926 -9.778 1.00 54.13 H new ATOM 0 HZ1 LYS A 48 8.595 16.752 -7.855 1.00 55.01 H new ATOM 0 HZ2 LYS A 48 8.958 18.382 -8.161 1.00 55.01 H new ATOM 0 HZ3 LYS A 48 7.436 17.757 -8.583 1.00 55.01 H new ATOM 753 N VAL A 49 6.511 17.682 -15.793 1.00 33.10 N ATOM 754 CA VAL A 49 7.107 17.882 -17.108 1.00 63.12 C ATOM 755 C VAL A 49 8.519 18.445 -16.991 1.00 41.25 C ATOM 756 O VAL A 49 8.704 19.630 -16.711 1.00 22.23 O ATOM 757 CB VAL A 49 6.257 18.833 -17.972 1.00 32.45 C ATOM 758 CG1 VAL A 49 5.012 18.122 -18.481 1.00 63.13 C ATOM 759 CG2 VAL A 49 5.884 20.078 -17.182 1.00 53.30 C ATOM 0 H VAL A 49 5.589 18.104 -15.679 1.00 33.10 H new ATOM 0 HA VAL A 49 7.147 16.905 -17.589 1.00 63.12 H new ATOM 0 HB VAL A 49 6.849 19.141 -18.834 1.00 32.45 H new ATOM 0 HG11 VAL A 49 4.424 18.809 -19.089 1.00 63.13 H new ATOM 0 HG12 VAL A 49 5.305 17.263 -19.084 1.00 63.13 H new ATOM 0 HG13 VAL A 49 4.414 17.784 -17.634 1.00 63.13 H new ATOM 0 HG21 VAL A 49 5.284 20.739 -17.807 1.00 53.30 H new ATOM 0 HG22 VAL A 49 5.310 19.791 -16.301 1.00 53.30 H new ATOM 0 HG23 VAL A 49 6.791 20.597 -16.871 1.00 53.30 H new ATOM 769 N ILE A 50 9.512 17.589 -17.209 1.00 74.01 N ATOM 770 CA ILE A 50 10.907 18.002 -17.130 1.00 22.12 C ATOM 771 C ILE A 50 11.794 17.109 -17.991 1.00 4.22 C ATOM 772 O ILE A 50 11.493 15.933 -18.201 1.00 3.40 O ATOM 773 CB ILE A 50 11.422 17.971 -15.679 1.00 12.45 C ATOM 774 CG1 ILE A 50 12.801 18.627 -15.590 1.00 24.13 C ATOM 775 CG2 ILE A 50 11.475 16.540 -15.166 1.00 3.25 C ATOM 776 CD1 ILE A 50 13.201 19.006 -14.181 1.00 14.22 C ATOM 0 H ILE A 50 9.376 16.605 -17.442 1.00 74.01 H new ATOM 0 HA ILE A 50 10.955 19.025 -17.502 1.00 22.12 H new ATOM 0 HB ILE A 50 10.732 18.535 -15.052 1.00 12.45 H new ATOM 0 HG12 ILE A 50 13.546 17.945 -15.999 1.00 24.13 H new ATOM 0 HG13 ILE A 50 12.810 19.520 -16.214 1.00 24.13 H new ATOM 0 HG21 ILE A 50 11.841 16.535 -14.139 1.00 3.25 H new ATOM 0 HG22 ILE A 50 10.476 16.105 -15.197 1.00 3.25 H new ATOM 0 HG23 ILE A 50 12.146 15.953 -15.793 1.00 3.25 H new ATOM 0 HD11 ILE A 50 14.189 19.466 -14.195 1.00 14.22 H new ATOM 0 HD12 ILE A 50 12.478 19.713 -13.775 1.00 14.22 H new ATOM 0 HD13 ILE A 50 13.225 18.113 -13.557 1.00 14.22 H new ATOM 788 N LEU A 51 12.890 17.674 -18.485 1.00 42.23 N ATOM 789 CA LEU A 51 13.824 16.929 -19.323 1.00 10.04 C ATOM 790 C LEU A 51 15.185 16.806 -18.644 1.00 74.23 C ATOM 791 O LEU A 51 15.541 17.618 -17.790 1.00 30.11 O ATOM 792 CB LEU A 51 13.979 17.614 -20.682 1.00 21.33 C ATOM 793 CG LEU A 51 12.680 17.963 -21.410 1.00 24.53 C ATOM 794 CD1 LEU A 51 12.852 19.233 -22.228 1.00 70.44 C ATOM 795 CD2 LEU A 51 12.241 16.808 -22.298 1.00 54.24 C ATOM 0 H LEU A 51 13.154 18.645 -18.320 1.00 42.23 H new ATOM 0 HA LEU A 51 13.421 15.927 -19.472 1.00 10.04 H new ATOM 0 HB2 LEU A 51 14.551 18.531 -20.541 1.00 21.33 H new ATOM 0 HB3 LEU A 51 14.571 16.966 -21.328 1.00 21.33 H new ATOM 0 HG LEU A 51 11.903 18.138 -20.666 1.00 24.53 H new ATOM 0 HD11 LEU A 51 11.918 19.466 -22.739 1.00 70.44 H new ATOM 0 HD12 LEU A 51 13.120 20.058 -21.568 1.00 70.44 H new ATOM 0 HD13 LEU A 51 13.642 19.087 -22.965 1.00 70.44 H new ATOM 0 HD21 LEU A 51 11.315 17.073 -22.809 1.00 54.24 H new ATOM 0 HD22 LEU A 51 13.016 16.601 -23.036 1.00 54.24 H new ATOM 0 HD23 LEU A 51 12.077 15.921 -21.686 1.00 54.24 H new ATOM 807 N THR A 52 15.943 15.785 -19.032 1.00 2.11 N ATOM 808 CA THR A 52 17.265 15.556 -18.463 1.00 20.34 C ATOM 809 C THR A 52 18.333 16.333 -19.223 1.00 5.24 C ATOM 810 O THR A 52 19.527 16.168 -18.976 1.00 44.23 O ATOM 811 CB THR A 52 17.630 14.059 -18.474 1.00 14.21 C ATOM 812 OG1 THR A 52 18.828 13.841 -17.721 1.00 13.25 O ATOM 813 CG2 THR A 52 17.822 13.560 -19.898 1.00 20.11 C ATOM 0 H THR A 52 15.664 15.104 -19.738 1.00 2.11 H new ATOM 0 HA THR A 52 17.230 15.906 -17.431 1.00 20.34 H new ATOM 0 HB THR A 52 16.810 13.504 -18.019 1.00 14.21 H new ATOM 0 HG1 THR A 52 19.458 14.572 -17.890 1.00 13.25 H new ATOM 0 HG21 THR A 52 18.079 12.501 -19.881 1.00 20.11 H new ATOM 0 HG22 THR A 52 16.899 13.700 -20.460 1.00 20.11 H new ATOM 0 HG23 THR A 52 18.626 14.121 -20.375 1.00 20.11 H new ATOM 821 N ASN A 53 17.896 17.182 -20.147 1.00 71.22 N ATOM 822 CA ASN A 53 18.816 17.986 -20.944 1.00 21.44 C ATOM 823 C ASN A 53 18.855 19.426 -20.441 1.00 61.44 C ATOM 824 O ASN A 53 19.076 20.358 -21.213 1.00 61.34 O ATOM 825 CB ASN A 53 18.406 17.958 -22.417 1.00 55.53 C ATOM 826 CG ASN A 53 17.845 16.613 -22.837 1.00 11.33 C ATOM 827 OD1 ASN A 53 16.690 16.632 -23.491 1.00 72.11 O flip ATOM 828 ND2 ASN A 53 18.444 15.570 -22.575 1.00 73.04 N flip ATOM 0 H ASN A 53 16.910 17.331 -20.363 1.00 71.22 H new ATOM 0 HA ASN A 53 19.814 17.558 -20.844 1.00 21.44 H new ATOM 0 HB2 ASN A 53 17.660 18.732 -22.598 1.00 55.53 H new ATOM 0 HB3 ASN A 53 19.271 18.197 -23.036 1.00 55.53 H new ATOM 0 HD21 ASN A 53 19.330 15.604 -22.070 1.00 73.04 H new ATOM 0 HD22 ASN A 53 18.055 14.672 -22.863 1.00 73.04 H new ATOM 835 N GLY A 54 18.639 19.599 -19.141 1.00 2.31 N ATOM 836 CA GLY A 54 18.654 20.928 -18.557 1.00 63.03 C ATOM 837 C GLY A 54 17.589 21.832 -19.145 1.00 73.43 C ATOM 838 O GLY A 54 17.676 23.055 -19.043 1.00 52.42 O ATOM 0 H GLY A 54 18.454 18.843 -18.482 1.00 2.31 H new ATOM 0 HA2 GLY A 54 18.506 20.850 -17.480 1.00 63.03 H new ATOM 0 HA3 GLY A 54 19.634 21.378 -18.712 1.00 63.03 H new ATOM 842 N LYS A 55 16.580 21.228 -19.765 1.00 14.44 N ATOM 843 CA LYS A 55 15.492 21.986 -20.372 1.00 71.33 C ATOM 844 C LYS A 55 14.142 21.535 -19.823 1.00 41.12 C ATOM 845 O LYS A 55 14.007 20.418 -19.325 1.00 1.14 O ATOM 846 CB LYS A 55 15.516 21.821 -21.894 1.00 2.14 C ATOM 847 CG LYS A 55 16.763 22.391 -22.547 1.00 63.22 C ATOM 848 CD LYS A 55 16.639 22.413 -24.061 1.00 72.24 C ATOM 849 CE LYS A 55 17.918 22.909 -24.719 1.00 32.34 C ATOM 850 NZ LYS A 55 17.788 22.982 -26.200 1.00 55.22 N ATOM 0 H LYS A 55 16.493 20.216 -19.860 1.00 14.44 H new ATOM 0 HA LYS A 55 15.632 23.038 -20.124 1.00 71.33 H new ATOM 0 HB2 LYS A 55 15.440 20.761 -22.138 1.00 2.14 H new ATOM 0 HB3 LYS A 55 14.638 22.309 -22.318 1.00 2.14 H new ATOM 0 HG2 LYS A 55 16.937 23.403 -22.181 1.00 63.22 H new ATOM 0 HG3 LYS A 55 17.630 21.795 -22.261 1.00 63.22 H new ATOM 0 HD2 LYS A 55 16.408 21.411 -24.423 1.00 72.24 H new ATOM 0 HD3 LYS A 55 15.807 23.056 -24.350 1.00 72.24 H new ATOM 0 HE2 LYS A 55 18.169 23.895 -24.328 1.00 32.34 H new ATOM 0 HE3 LYS A 55 18.741 22.244 -24.459 1.00 32.34 H new ATOM 0 HZ1 LYS A 55 18.680 23.324 -26.610 1.00 55.22 H new ATOM 0 HZ2 LYS A 55 17.574 22.037 -26.577 1.00 55.22 H new ATOM 0 HZ3 LYS A 55 17.019 23.636 -26.449 1.00 55.22 H new ATOM 864 N GLN A 56 13.147 22.411 -19.920 1.00 32.32 N ATOM 865 CA GLN A 56 11.808 22.101 -19.433 1.00 13.11 C ATOM 866 C GLN A 56 10.793 22.137 -20.571 1.00 30.11 C ATOM 867 O GLN A 56 10.904 22.949 -21.489 1.00 13.12 O ATOM 868 CB GLN A 56 11.399 23.088 -18.338 1.00 42.32 C ATOM 869 CG GLN A 56 11.520 24.545 -18.757 1.00 32.24 C ATOM 870 CD GLN A 56 12.526 25.311 -17.921 1.00 21.34 C ATOM 871 OE1 GLN A 56 12.486 25.272 -16.691 1.00 25.35 O ATOM 872 NE2 GLN A 56 13.436 26.013 -18.585 1.00 50.24 N ATOM 0 H GLN A 56 13.243 23.340 -20.331 1.00 32.32 H new ATOM 0 HA GLN A 56 11.825 21.094 -19.017 1.00 13.11 H new ATOM 0 HB2 GLN A 56 10.368 22.887 -18.045 1.00 42.32 H new ATOM 0 HB3 GLN A 56 12.019 22.919 -17.458 1.00 42.32 H new ATOM 0 HG2 GLN A 56 11.812 24.594 -19.806 1.00 32.24 H new ATOM 0 HG3 GLN A 56 10.545 25.025 -18.675 1.00 32.24 H new ATOM 0 HE21 GLN A 56 13.432 26.017 -19.605 1.00 50.24 H new ATOM 0 HE22 GLN A 56 14.139 26.548 -18.075 1.00 50.24 H new ATOM 881 N ALA A 57 9.805 21.251 -20.504 1.00 73.10 N ATOM 882 CA ALA A 57 8.769 21.183 -21.528 1.00 24.51 C ATOM 883 C ALA A 57 8.146 22.553 -21.771 1.00 65.00 C ATOM 884 O ALA A 57 8.240 23.460 -20.943 1.00 74.43 O ATOM 885 CB ALA A 57 7.699 20.177 -21.130 1.00 0.23 C ATOM 0 H ALA A 57 9.700 20.570 -19.752 1.00 73.10 H new ATOM 0 HA ALA A 57 9.233 20.854 -22.458 1.00 24.51 H new ATOM 0 HB1 ALA A 57 6.932 20.137 -21.903 1.00 0.23 H new ATOM 0 HB2 ALA A 57 8.151 19.192 -21.015 1.00 0.23 H new ATOM 0 HB3 ALA A 57 7.247 20.481 -20.186 1.00 0.23 H new ATOM 891 N PRO A 58 7.496 22.710 -22.933 1.00 50.34 N ATOM 892 CA PRO A 58 6.845 23.968 -23.312 1.00 60.03 C ATOM 893 C PRO A 58 5.608 24.258 -22.468 1.00 65.14 C ATOM 894 O PRO A 58 5.352 23.581 -21.472 1.00 63.05 O ATOM 895 CB PRO A 58 6.453 23.738 -24.774 1.00 50.10 C ATOM 896 CG PRO A 58 6.326 22.259 -24.904 1.00 43.52 C ATOM 897 CD PRO A 58 7.345 21.672 -23.967 1.00 43.51 C ATOM 0 HA PRO A 58 7.499 24.827 -23.162 1.00 60.03 H new ATOM 0 HB2 PRO A 58 5.515 24.239 -25.016 1.00 50.10 H new ATOM 0 HB3 PRO A 58 7.209 24.132 -25.453 1.00 50.10 H new ATOM 0 HG2 PRO A 58 5.320 21.929 -24.643 1.00 43.52 H new ATOM 0 HG3 PRO A 58 6.510 21.940 -25.930 1.00 43.52 H new ATOM 0 HD2 PRO A 58 7.003 20.728 -23.542 1.00 43.51 H new ATOM 0 HD3 PRO A 58 8.288 21.470 -24.474 1.00 43.51 H new ATOM 905 N ASP A 59 4.845 25.267 -22.873 1.00 61.12 N ATOM 906 CA ASP A 59 3.634 25.645 -22.155 1.00 12.33 C ATOM 907 C ASP A 59 2.475 24.722 -22.519 1.00 41.52 C ATOM 908 O ASP A 59 1.523 24.574 -21.753 1.00 71.43 O ATOM 909 CB ASP A 59 3.263 27.096 -22.465 1.00 45.50 C ATOM 910 CG ASP A 59 3.320 27.984 -21.237 1.00 64.21 C ATOM 911 OD1 ASP A 59 4.387 28.033 -20.590 1.00 61.20 O ATOM 912 OD2 ASP A 59 2.298 28.629 -20.923 1.00 31.43 O ATOM 0 H ASP A 59 5.044 25.838 -23.695 1.00 61.12 H new ATOM 0 HA ASP A 59 3.830 25.548 -21.087 1.00 12.33 H new ATOM 0 HB2 ASP A 59 3.941 27.487 -23.224 1.00 45.50 H new ATOM 0 HB3 ASP A 59 2.259 27.129 -22.887 1.00 45.50 H new ATOM 917 N TRP A 60 2.563 24.107 -23.693 1.00 32.24 N ATOM 918 CA TRP A 60 1.521 23.199 -24.159 1.00 54.21 C ATOM 919 C TRP A 60 1.832 21.761 -23.759 1.00 13.43 C ATOM 920 O TRP A 60 1.238 20.818 -24.283 1.00 12.12 O ATOM 921 CB TRP A 60 1.372 23.298 -25.678 1.00 62.02 C ATOM 922 CG TRP A 60 2.621 22.932 -26.422 1.00 50.20 C ATOM 923 CD1 TRP A 60 3.663 23.759 -26.730 1.00 42.12 C ATOM 924 CD2 TRP A 60 2.957 21.645 -26.953 1.00 14.55 C ATOM 925 NE1 TRP A 60 4.627 23.064 -27.420 1.00 73.25 N ATOM 926 CE2 TRP A 60 4.218 21.765 -27.569 1.00 14.01 C ATOM 927 CE3 TRP A 60 2.316 20.404 -26.965 1.00 60.40 C ATOM 928 CZ2 TRP A 60 4.847 20.690 -28.191 1.00 33.11 C ATOM 929 CZ3 TRP A 60 2.942 19.338 -27.583 1.00 75.40 C ATOM 930 CH2 TRP A 60 4.197 19.486 -28.188 1.00 74.23 C ATOM 0 H TRP A 60 3.344 24.220 -24.339 1.00 32.24 H new ATOM 0 HA TRP A 60 0.582 23.492 -23.689 1.00 54.21 H new ATOM 0 HB2 TRP A 60 0.561 22.645 -26.000 1.00 62.02 H new ATOM 0 HB3 TRP A 60 1.085 24.316 -25.942 1.00 62.02 H new ATOM 0 HD1 TRP A 60 3.721 24.806 -26.470 1.00 42.12 H new ATOM 0 HE1 TRP A 60 5.505 23.452 -27.765 1.00 73.25 H new ATOM 0 HE3 TRP A 60 1.349 20.280 -26.500 1.00 60.40 H new ATOM 0 HZ2 TRP A 60 5.814 20.802 -28.659 1.00 33.11 H new ATOM 0 HZ3 TRP A 60 2.455 18.374 -27.600 1.00 75.40 H new ATOM 0 HH2 TRP A 60 4.660 18.633 -28.661 1.00 74.23 H new ATOM 941 N LEU A 61 2.765 21.600 -22.827 1.00 63.05 N ATOM 942 CA LEU A 61 3.155 20.275 -22.356 1.00 40.53 C ATOM 943 C LEU A 61 2.773 20.084 -20.892 1.00 52.12 C ATOM 944 O LEU A 61 3.057 20.935 -20.050 1.00 13.21 O ATOM 945 CB LEU A 61 4.661 20.072 -22.533 1.00 11.51 C ATOM 946 CG LEU A 61 5.080 18.978 -23.515 1.00 30.22 C ATOM 947 CD1 LEU A 61 4.406 17.660 -23.165 1.00 3.14 C ATOM 948 CD2 LEU A 61 4.747 19.386 -24.942 1.00 44.05 C ATOM 0 H LEU A 61 3.265 22.370 -22.383 1.00 63.05 H new ATOM 0 HA LEU A 61 2.622 19.533 -22.951 1.00 40.53 H new ATOM 0 HB2 LEU A 61 5.098 21.015 -22.862 1.00 11.51 H new ATOM 0 HB3 LEU A 61 5.093 19.843 -21.559 1.00 11.51 H new ATOM 0 HG LEU A 61 6.159 18.843 -23.439 1.00 30.22 H new ATOM 0 HD11 LEU A 61 4.716 16.893 -23.875 1.00 3.14 H new ATOM 0 HD12 LEU A 61 4.694 17.360 -22.158 1.00 3.14 H new ATOM 0 HD13 LEU A 61 3.324 17.781 -23.212 1.00 3.14 H new ATOM 0 HD21 LEU A 61 5.052 18.595 -25.627 1.00 44.05 H new ATOM 0 HD22 LEU A 61 3.673 19.550 -25.032 1.00 44.05 H new ATOM 0 HD23 LEU A 61 5.277 20.306 -25.190 1.00 44.05 H new ATOM 960 N ALA A 62 2.129 18.960 -20.596 1.00 70.31 N ATOM 961 CA ALA A 62 1.712 18.654 -19.233 1.00 52.53 C ATOM 962 C ALA A 62 1.890 17.172 -18.924 1.00 5.15 C ATOM 963 O ALA A 62 2.212 16.378 -19.807 1.00 1.10 O ATOM 964 CB ALA A 62 0.264 19.070 -19.019 1.00 72.40 C ATOM 0 H ALA A 62 1.885 18.246 -21.282 1.00 70.31 H new ATOM 0 HA ALA A 62 2.346 19.219 -18.550 1.00 52.53 H new ATOM 0 HB1 ALA A 62 -0.035 18.836 -17.997 1.00 72.40 H new ATOM 0 HB2 ALA A 62 0.164 20.142 -19.190 1.00 72.40 H new ATOM 0 HB3 ALA A 62 -0.376 18.531 -19.717 1.00 72.40 H new ATOM 970 N ALA A 63 1.680 16.806 -17.663 1.00 45.22 N ATOM 971 CA ALA A 63 1.817 15.419 -17.238 1.00 22.23 C ATOM 972 C ALA A 63 1.009 15.150 -15.973 1.00 54.20 C ATOM 973 O ALA A 63 1.244 15.765 -14.934 1.00 15.44 O ATOM 974 CB ALA A 63 3.283 15.078 -17.012 1.00 12.02 C ATOM 0 H ALA A 63 1.414 17.451 -16.919 1.00 45.22 H new ATOM 0 HA ALA A 63 1.425 14.782 -18.031 1.00 22.23 H new ATOM 0 HB1 ALA A 63 3.370 14.039 -16.695 1.00 12.02 H new ATOM 0 HB2 ALA A 63 3.837 15.222 -17.939 1.00 12.02 H new ATOM 0 HB3 ALA A 63 3.693 15.729 -16.240 1.00 12.02 H new ATOM 980 N GLU A 64 0.056 14.229 -16.070 1.00 34.50 N ATOM 981 CA GLU A 64 -0.788 13.881 -14.933 1.00 34.22 C ATOM 982 C GLU A 64 -0.865 12.367 -14.755 1.00 2.23 C ATOM 983 O GLU A 64 -0.582 11.594 -15.670 1.00 72.01 O ATOM 984 CB GLU A 64 -2.194 14.455 -15.118 1.00 55.14 C ATOM 985 CG GLU A 64 -2.364 15.850 -14.539 1.00 64.35 C ATOM 986 CD GLU A 64 -3.819 16.240 -14.373 1.00 75.31 C ATOM 987 OE1 GLU A 64 -4.399 15.933 -13.310 1.00 44.41 O ATOM 988 OE2 GLU A 64 -4.379 16.852 -15.307 1.00 35.23 O ATOM 0 H GLU A 64 -0.151 13.711 -16.924 1.00 34.50 H new ATOM 0 HA GLU A 64 -0.342 14.313 -14.037 1.00 34.22 H new ATOM 0 HB2 GLU A 64 -2.429 14.481 -16.182 1.00 55.14 H new ATOM 0 HB3 GLU A 64 -2.915 13.786 -14.649 1.00 55.14 H new ATOM 0 HG2 GLU A 64 -1.866 15.901 -13.571 1.00 64.35 H new ATOM 0 HG3 GLU A 64 -1.870 16.572 -15.190 1.00 64.35 H new