USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 440 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 23 TYR OH : rot 180:sc= 0.808 USER MOD Set 1.2: A 44 LYS NZ :NH3+ 169:sc= 1.17 (180deg=0) USER MOD Set 2.1: A 8 THR OG1 : rot 180:sc=-0.00363 USER MOD Set 2.2: A 49 THR OG1 : rot 180:sc= -0.859 USER MOD Single : A 1 MET CE :methyl 155:sc= -0.268 (180deg=-0.893) USER MOD Single : A 1 MET N :NH3+ 177:sc= -0.119 (180deg=-0.16) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -160:sc= 0 USER MOD Single : A 10 ASN : amide:sc=-0.00493 X(o=-0.0049,f=0) USER MOD Single : A 16 GLN :FLIP amide:sc= 0 F(o=-0.89,f=0) USER MOD Single : A 20 THR OG1 : rot 38:sc= 0.103 USER MOD Single : A 22 LYS NZ :NH3+ -168:sc= 1.33 (180deg=1.04) USER MOD Single : A 27 SER OG : rot 83:sc= 0.54 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= -0.0628 K(o=-0.063,f=-0.75) USER MOD Single : A 38 LYS NZ :NH3+ -166:sc=-0.00504 (180deg=-0.197) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.263 USER MOD Single : A 43 ASN : amide:sc= -0.551 K(o=-0.55,f=-1.4) USER MOD Single : A 46 GLN : amide:sc= -0.456 K(o=-0.46,f=-4.4!) USER MOD Single : A 51 LYS NZ :NH3+ -161:sc= -0.0964 (180deg=-0.526) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -14.898 9.289 -3.328 1.00 73.44 N ATOM 2 CA MET A 1 -13.514 9.738 -3.653 1.00 73.45 C ATOM 3 C MET A 1 -12.495 8.596 -3.517 1.00 4.40 C ATOM 4 O MET A 1 -11.292 8.836 -3.402 1.00 61.34 O ATOM 5 CB MET A 1 -13.110 10.917 -2.754 1.00 60.35 C ATOM 6 CG MET A 1 -13.931 12.180 -2.986 1.00 10.02 C ATOM 7 SD MET A 1 -13.318 13.588 -2.039 1.00 23.11 S ATOM 8 CE MET A 1 -11.672 13.778 -2.729 1.00 31.32 C ATOM 0 H1 MET A 1 -15.548 10.099 -3.382 1.00 73.44 H new ATOM 0 H2 MET A 1 -15.195 8.561 -4.008 1.00 73.44 H new ATOM 0 H3 MET A 1 -14.918 8.893 -2.366 1.00 73.44 H new ATOM 0 HA MET A 1 -13.511 10.062 -4.694 1.00 73.45 H new ATOM 0 HB2 MET A 1 -13.210 10.617 -1.711 1.00 60.35 H new ATOM 0 HB3 MET A 1 -12.057 11.144 -2.921 1.00 60.35 H new ATOM 0 HG2 MET A 1 -13.919 12.427 -4.047 1.00 10.02 H new ATOM 0 HG3 MET A 1 -14.969 11.989 -2.715 1.00 10.02 H new ATOM 0 HE1 MET A 1 -11.341 14.809 -2.601 1.00 31.32 H new ATOM 0 HE2 MET A 1 -10.982 13.109 -2.215 1.00 31.32 H new ATOM 0 HE3 MET A 1 -11.692 13.532 -3.791 1.00 31.32 H new ATOM 20 N ALA A 2 -12.975 7.354 -3.542 1.00 41.32 N ATOM 21 CA ALA A 2 -12.094 6.188 -3.461 1.00 74.15 C ATOM 22 C ALA A 2 -11.314 5.985 -4.768 1.00 61.35 C ATOM 23 O ALA A 2 -11.752 5.258 -5.662 1.00 33.13 O ATOM 24 CB ALA A 2 -12.893 4.935 -3.110 1.00 24.24 C ATOM 0 H ALA A 2 -13.967 7.128 -3.618 1.00 41.32 H new ATOM 0 HA ALA A 2 -11.370 6.371 -2.667 1.00 74.15 H new ATOM 0 HB1 ALA A 2 -12.221 4.079 -3.054 1.00 24.24 H new ATOM 0 HB2 ALA A 2 -13.384 5.074 -2.147 1.00 24.24 H new ATOM 0 HB3 ALA A 2 -13.645 4.756 -3.878 1.00 24.24 H new ATOM 30 N SER A 3 -10.179 6.671 -4.888 1.00 74.24 N ATOM 31 CA SER A 3 -9.300 6.535 -6.058 1.00 3.22 C ATOM 32 C SER A 3 -8.402 5.293 -5.936 1.00 60.44 C ATOM 33 O SER A 3 -7.527 5.238 -5.068 1.00 70.21 O ATOM 34 CB SER A 3 -8.424 7.789 -6.226 1.00 71.42 C ATOM 35 OG SER A 3 -9.215 8.953 -6.434 1.00 53.34 O ATOM 0 H SER A 3 -9.841 7.331 -4.188 1.00 74.24 H new ATOM 0 HA SER A 3 -9.936 6.421 -6.936 1.00 3.22 H new ATOM 0 HB2 SER A 3 -7.804 7.923 -5.339 1.00 71.42 H new ATOM 0 HB3 SER A 3 -7.748 7.652 -7.070 1.00 71.42 H new ATOM 0 HG SER A 3 -8.630 9.732 -6.535 1.00 53.34 H new ATOM 41 N PRO A 4 -8.596 4.283 -6.811 1.00 41.04 N ATOM 42 CA PRO A 4 -7.795 3.043 -6.781 1.00 2.21 C ATOM 43 C PRO A 4 -6.287 3.315 -6.933 1.00 61.05 C ATOM 44 O PRO A 4 -5.865 4.052 -7.824 1.00 3.45 O ATOM 45 CB PRO A 4 -8.336 2.228 -7.973 1.00 64.41 C ATOM 46 CG PRO A 4 -9.050 3.219 -8.832 1.00 64.42 C ATOM 47 CD PRO A 4 -9.594 4.259 -7.894 1.00 53.43 C ATOM 0 HA PRO A 4 -7.887 2.522 -5.828 1.00 2.21 H new ATOM 0 HB2 PRO A 4 -7.526 1.744 -8.519 1.00 64.41 H new ATOM 0 HB3 PRO A 4 -9.010 1.440 -7.638 1.00 64.41 H new ATOM 0 HG2 PRO A 4 -8.372 3.665 -9.560 1.00 64.42 H new ATOM 0 HG3 PRO A 4 -9.853 2.742 -9.395 1.00 64.42 H new ATOM 0 HD2 PRO A 4 -9.687 5.231 -8.379 1.00 53.43 H new ATOM 0 HD3 PRO A 4 -10.584 3.991 -7.525 1.00 53.43 H new ATOM 55 N THR A 5 -5.479 2.712 -6.061 1.00 72.33 N ATOM 56 CA THR A 5 -4.030 2.974 -6.020 1.00 24.44 C ATOM 57 C THR A 5 -3.214 1.676 -6.094 1.00 24.50 C ATOM 58 O THR A 5 -3.507 0.713 -5.390 1.00 70.31 O ATOM 59 CB THR A 5 -3.639 3.722 -4.719 1.00 52.25 C ATOM 60 OG1 THR A 5 -4.354 4.965 -4.618 1.00 63.11 O ATOM 61 CG2 THR A 5 -2.136 3.991 -4.663 1.00 4.02 C ATOM 0 H THR A 5 -5.800 2.035 -5.369 1.00 72.33 H new ATOM 0 HA THR A 5 -3.802 3.591 -6.889 1.00 24.44 H new ATOM 0 HB THR A 5 -3.908 3.081 -3.879 1.00 52.25 H new ATOM 0 HG1 THR A 5 -3.889 5.560 -3.993 1.00 63.11 H new ATOM 0 HG21 THR A 5 -1.895 4.516 -3.739 1.00 4.02 H new ATOM 0 HG22 THR A 5 -1.596 3.045 -4.694 1.00 4.02 H new ATOM 0 HG23 THR A 5 -1.844 4.604 -5.516 1.00 4.02 H new ATOM 69 N VAL A 6 -2.184 1.650 -6.940 1.00 30.13 N ATOM 70 CA VAL A 6 -1.289 0.489 -7.025 1.00 62.04 C ATOM 71 C VAL A 6 0.040 0.761 -6.298 1.00 55.23 C ATOM 72 O VAL A 6 0.728 1.753 -6.560 1.00 13.32 O ATOM 73 CB VAL A 6 -1.011 0.067 -8.498 1.00 41.22 C ATOM 74 CG1 VAL A 6 -0.267 1.157 -9.269 1.00 30.34 C ATOM 75 CG2 VAL A 6 -0.245 -1.258 -8.544 1.00 43.44 C ATOM 0 H VAL A 6 -1.947 2.413 -7.574 1.00 30.13 H new ATOM 0 HA VAL A 6 -1.802 -0.337 -6.532 1.00 62.04 H new ATOM 0 HB VAL A 6 -1.974 -0.075 -8.988 1.00 41.22 H new ATOM 0 HG11 VAL A 6 -0.092 0.824 -10.292 1.00 30.34 H new ATOM 0 HG12 VAL A 6 -0.866 2.068 -9.281 1.00 30.34 H new ATOM 0 HG13 VAL A 6 0.688 1.358 -8.784 1.00 30.34 H new ATOM 0 HG21 VAL A 6 -0.060 -1.536 -9.582 1.00 43.44 H new ATOM 0 HG22 VAL A 6 0.706 -1.147 -8.024 1.00 43.44 H new ATOM 0 HG23 VAL A 6 -0.835 -2.036 -8.060 1.00 43.44 H new ATOM 85 N ILE A 7 0.381 -0.115 -5.360 1.00 73.32 N ATOM 86 CA ILE A 7 1.617 0.007 -4.585 1.00 61.13 C ATOM 87 C ILE A 7 2.656 -1.038 -5.028 1.00 45.41 C ATOM 88 O ILE A 7 2.501 -2.233 -4.772 1.00 32.00 O ATOM 89 CB ILE A 7 1.339 -0.151 -3.068 1.00 1.44 C ATOM 90 CG1 ILE A 7 0.315 0.902 -2.604 1.00 75.02 C ATOM 91 CG2 ILE A 7 2.635 -0.039 -2.263 1.00 50.44 C ATOM 92 CD1 ILE A 7 -0.058 0.794 -1.139 1.00 13.21 C ATOM 0 H ILE A 7 -0.186 -0.927 -5.114 1.00 73.32 H new ATOM 0 HA ILE A 7 2.019 1.003 -4.771 1.00 61.13 H new ATOM 0 HB ILE A 7 0.921 -1.143 -2.894 1.00 1.44 H new ATOM 0 HG12 ILE A 7 0.720 1.896 -2.793 1.00 75.02 H new ATOM 0 HG13 ILE A 7 -0.588 0.806 -3.207 1.00 75.02 H new ATOM 0 HG21 ILE A 7 2.415 -0.153 -1.202 1.00 50.44 H new ATOM 0 HG22 ILE A 7 3.327 -0.821 -2.576 1.00 50.44 H new ATOM 0 HG23 ILE A 7 3.088 0.937 -2.437 1.00 50.44 H new ATOM 0 HD11 ILE A 7 -0.783 1.569 -0.890 1.00 13.21 H new ATOM 0 HD12 ILE A 7 -0.494 -0.186 -0.946 1.00 13.21 H new ATOM 0 HD13 ILE A 7 0.834 0.921 -0.526 1.00 13.21 H new ATOM 104 N THR A 8 3.699 -0.580 -5.713 1.00 74.32 N ATOM 105 CA THR A 8 4.791 -1.459 -6.144 1.00 30.32 C ATOM 106 C THR A 8 5.817 -1.637 -5.020 1.00 33.24 C ATOM 107 O THR A 8 6.411 -0.664 -4.558 1.00 34.51 O ATOM 108 CB THR A 8 5.523 -0.900 -7.392 1.00 61.35 C ATOM 109 OG1 THR A 8 4.579 -0.558 -8.418 1.00 32.45 O ATOM 110 CG2 THR A 8 6.530 -1.911 -7.939 1.00 0.54 C ATOM 0 H THR A 8 3.815 0.396 -5.984 1.00 74.32 H new ATOM 0 HA THR A 8 4.340 -2.418 -6.397 1.00 30.32 H new ATOM 0 HB THR A 8 6.061 -0.003 -7.085 1.00 61.35 H new ATOM 0 HG1 THR A 8 5.057 -0.205 -9.198 1.00 32.45 H new ATOM 0 HG21 THR A 8 7.028 -1.492 -8.813 1.00 0.54 H new ATOM 0 HG22 THR A 8 7.272 -2.137 -7.173 1.00 0.54 H new ATOM 0 HG23 THR A 8 6.010 -2.826 -8.222 1.00 0.54 H new ATOM 118 N LEU A 9 6.016 -2.872 -4.577 1.00 24.01 N ATOM 119 CA LEU A 9 7.011 -3.174 -3.538 1.00 44.15 C ATOM 120 C LEU A 9 8.403 -3.398 -4.152 1.00 61.33 C ATOM 121 O LEU A 9 8.521 -3.768 -5.320 1.00 33.34 O ATOM 122 CB LEU A 9 6.588 -4.418 -2.741 1.00 5.41 C ATOM 123 CG LEU A 9 5.175 -4.363 -2.130 1.00 44.33 C ATOM 124 CD1 LEU A 9 4.839 -5.674 -1.422 1.00 12.43 C ATOM 125 CD2 LEU A 9 5.045 -3.176 -1.174 1.00 11.31 C ATOM 0 H LEU A 9 5.504 -3.686 -4.917 1.00 24.01 H new ATOM 0 HA LEU A 9 7.065 -2.317 -2.867 1.00 44.15 H new ATOM 0 HB2 LEU A 9 6.648 -5.286 -3.397 1.00 5.41 H new ATOM 0 HB3 LEU A 9 7.307 -4.575 -1.937 1.00 5.41 H new ATOM 0 HG LEU A 9 4.458 -4.225 -2.940 1.00 44.33 H new ATOM 0 HD11 LEU A 9 3.837 -5.612 -0.998 1.00 12.43 H new ATOM 0 HD12 LEU A 9 4.880 -6.495 -2.138 1.00 12.43 H new ATOM 0 HD13 LEU A 9 5.560 -5.852 -0.624 1.00 12.43 H new ATOM 0 HD21 LEU A 9 4.040 -3.156 -0.754 1.00 11.31 H new ATOM 0 HD22 LEU A 9 5.773 -3.276 -0.369 1.00 11.31 H new ATOM 0 HD23 LEU A 9 5.230 -2.249 -1.717 1.00 11.31 H new ATOM 137 N ASN A 10 9.453 -3.176 -3.358 1.00 13.23 N ATOM 138 CA ASN A 10 10.835 -3.392 -3.808 1.00 73.45 C ATOM 139 C ASN A 10 11.064 -4.869 -4.166 1.00 72.14 C ATOM 140 O ASN A 10 11.929 -5.206 -4.974 1.00 34.54 O ATOM 141 CB ASN A 10 11.806 -2.940 -2.710 1.00 2.00 C ATOM 142 CG ASN A 10 13.260 -3.006 -3.135 1.00 2.21 C ATOM 143 OD1 ASN A 10 13.796 -2.058 -3.699 1.00 44.15 O ATOM 144 ND2 ASN A 10 13.913 -4.117 -2.863 1.00 65.23 N ATOM 0 H ASN A 10 9.374 -2.845 -2.396 1.00 13.23 H new ATOM 0 HA ASN A 10 11.015 -2.801 -4.706 1.00 73.45 H new ATOM 0 HB2 ASN A 10 11.565 -1.917 -2.419 1.00 2.00 H new ATOM 0 HB3 ASN A 10 11.663 -3.564 -1.828 1.00 2.00 H new ATOM 0 HD21 ASN A 10 14.895 -4.208 -3.123 1.00 65.23 H new ATOM 0 HD22 ASN A 10 13.437 -4.886 -2.393 1.00 65.23 H new ATOM 151 N ASP A 11 10.277 -5.738 -3.543 1.00 40.03 N ATOM 152 CA ASP A 11 10.258 -7.165 -3.862 1.00 14.22 C ATOM 153 C ASP A 11 9.904 -7.413 -5.345 1.00 62.21 C ATOM 154 O ASP A 11 10.338 -8.397 -5.943 1.00 20.20 O ATOM 155 CB ASP A 11 9.238 -7.859 -2.948 1.00 45.13 C ATOM 156 CG ASP A 11 9.105 -9.344 -3.227 1.00 71.53 C ATOM 157 OD1 ASP A 11 9.973 -10.118 -2.780 1.00 31.05 O ATOM 158 OD2 ASP A 11 8.132 -9.745 -3.902 1.00 33.41 O ATOM 0 H ASP A 11 9.631 -5.474 -2.799 1.00 40.03 H new ATOM 0 HA ASP A 11 11.254 -7.576 -3.696 1.00 14.22 H new ATOM 0 HB2 ASP A 11 9.533 -7.715 -1.909 1.00 45.13 H new ATOM 0 HB3 ASP A 11 8.265 -7.383 -3.072 1.00 45.13 H new ATOM 163 N GLY A 12 9.124 -6.501 -5.930 1.00 12.31 N ATOM 164 CA GLY A 12 8.659 -6.663 -7.307 1.00 71.31 C ATOM 165 C GLY A 12 7.153 -6.897 -7.403 1.00 61.24 C ATOM 166 O GLY A 12 6.574 -6.852 -8.490 1.00 14.33 O ATOM 0 H GLY A 12 8.803 -5.647 -5.473 1.00 12.31 H new ATOM 0 HA2 GLY A 12 8.920 -5.774 -7.880 1.00 71.31 H new ATOM 0 HA3 GLY A 12 9.182 -7.503 -7.765 1.00 71.31 H new ATOM 170 N ARG A 13 6.520 -7.154 -6.260 1.00 60.52 N ATOM 171 CA ARG A 13 5.072 -7.386 -6.195 1.00 14.20 C ATOM 172 C ARG A 13 4.283 -6.065 -6.187 1.00 43.34 C ATOM 173 O ARG A 13 4.580 -5.157 -5.411 1.00 23.14 O ATOM 174 CB ARG A 13 4.740 -8.209 -4.939 1.00 60.45 C ATOM 175 CG ARG A 13 3.247 -8.437 -4.716 1.00 61.13 C ATOM 176 CD ARG A 13 2.982 -9.338 -3.512 1.00 0.25 C ATOM 177 NE ARG A 13 1.554 -9.479 -3.242 1.00 43.44 N ATOM 178 CZ ARG A 13 1.021 -10.491 -2.614 1.00 31.45 C ATOM 179 NH1 ARG A 13 1.748 -11.484 -2.205 1.00 71.54 N ATOM 180 NH2 ARG A 13 -0.253 -10.514 -2.405 1.00 61.30 N ATOM 0 H ARG A 13 6.990 -7.208 -5.356 1.00 60.52 H new ATOM 0 HA ARG A 13 4.776 -7.938 -7.087 1.00 14.20 H new ATOM 0 HB2 ARG A 13 5.237 -9.176 -5.011 1.00 60.45 H new ATOM 0 HB3 ARG A 13 5.153 -7.702 -4.067 1.00 60.45 H new ATOM 0 HG2 ARG A 13 2.751 -7.478 -4.567 1.00 61.13 H new ATOM 0 HG3 ARG A 13 2.811 -8.886 -5.608 1.00 61.13 H new ATOM 0 HD2 ARG A 13 3.416 -10.321 -3.692 1.00 0.25 H new ATOM 0 HD3 ARG A 13 3.479 -8.926 -2.634 1.00 0.25 H new ATOM 0 HE ARG A 13 0.932 -8.738 -3.565 1.00 43.44 H new ATOM 0 HH11 ARG A 13 2.754 -11.482 -2.373 1.00 71.54 H new ATOM 0 HH12 ARG A 13 1.314 -12.267 -1.716 1.00 71.54 H new ATOM 0 HH21 ARG A 13 -0.837 -9.744 -2.730 1.00 61.30 H new ATOM 0 HH22 ARG A 13 -0.675 -11.302 -1.915 1.00 61.30 H new ATOM 194 N GLU A 14 3.277 -5.965 -7.054 1.00 64.23 N ATOM 195 CA GLU A 14 2.401 -4.786 -7.104 1.00 75.20 C ATOM 196 C GLU A 14 1.026 -5.100 -6.492 1.00 70.23 C ATOM 197 O GLU A 14 0.382 -6.092 -6.849 1.00 52.14 O ATOM 198 CB GLU A 14 2.230 -4.315 -8.553 1.00 24.02 C ATOM 199 CG GLU A 14 3.535 -3.886 -9.220 1.00 55.10 C ATOM 200 CD GLU A 14 3.361 -3.551 -10.692 1.00 33.02 C ATOM 201 OE1 GLU A 14 3.227 -4.487 -11.506 1.00 72.42 O ATOM 202 OE2 GLU A 14 3.346 -2.354 -11.043 1.00 22.35 O ATOM 0 H GLU A 14 3.044 -6.687 -7.736 1.00 64.23 H new ATOM 0 HA GLU A 14 2.867 -3.991 -6.521 1.00 75.20 H new ATOM 0 HB2 GLU A 14 1.782 -5.120 -9.136 1.00 24.02 H new ATOM 0 HB3 GLU A 14 1.531 -3.479 -8.573 1.00 24.02 H new ATOM 0 HG2 GLU A 14 3.935 -3.016 -8.699 1.00 55.10 H new ATOM 0 HG3 GLU A 14 4.270 -4.685 -9.118 1.00 55.10 H new ATOM 209 N ILE A 15 0.574 -4.245 -5.578 1.00 20.30 N ATOM 210 CA ILE A 15 -0.704 -4.452 -4.888 1.00 1.43 C ATOM 211 C ILE A 15 -1.733 -3.383 -5.283 1.00 35.32 C ATOM 212 O ILE A 15 -1.494 -2.190 -5.111 1.00 73.10 O ATOM 213 CB ILE A 15 -0.518 -4.422 -3.350 1.00 10.31 C ATOM 214 CG1 ILE A 15 0.608 -5.378 -2.922 1.00 31.32 C ATOM 215 CG2 ILE A 15 -1.828 -4.786 -2.652 1.00 55.04 C ATOM 216 CD1 ILE A 15 0.947 -5.301 -1.447 1.00 65.54 C ATOM 0 H ILE A 15 1.072 -3.401 -5.295 1.00 20.30 H new ATOM 0 HA ILE A 15 -1.071 -5.432 -5.191 1.00 1.43 H new ATOM 0 HB ILE A 15 -0.236 -3.411 -3.054 1.00 10.31 H new ATOM 0 HG12 ILE A 15 0.317 -6.400 -3.166 1.00 31.32 H new ATOM 0 HG13 ILE A 15 1.503 -5.154 -3.503 1.00 31.32 H new ATOM 0 HG21 ILE A 15 -1.684 -4.761 -1.572 1.00 55.04 H new ATOM 0 HG22 ILE A 15 -2.600 -4.070 -2.931 1.00 55.04 H new ATOM 0 HG23 ILE A 15 -2.135 -5.787 -2.954 1.00 55.04 H new ATOM 0 HD11 ILE A 15 1.749 -6.003 -1.221 1.00 65.54 H new ATOM 0 HD12 ILE A 15 1.270 -4.290 -1.200 1.00 65.54 H new ATOM 0 HD13 ILE A 15 0.066 -5.554 -0.857 1.00 65.54 H new ATOM 228 N GLN A 16 -2.872 -3.809 -5.815 1.00 11.51 N ATOM 229 CA GLN A 16 -3.929 -2.873 -6.221 1.00 5.21 C ATOM 230 C GLN A 16 -4.976 -2.666 -5.107 1.00 44.13 C ATOM 231 O GLN A 16 -5.661 -3.604 -4.690 1.00 11.34 O ATOM 232 CB GLN A 16 -4.611 -3.368 -7.502 1.00 30.43 C ATOM 233 CG GLN A 16 -3.664 -3.484 -8.694 1.00 4.21 C ATOM 234 CD GLN A 16 -4.370 -3.926 -9.965 1.00 24.11 C ATOM 235 OE1 GLN A 16 -4.850 -2.977 -10.740 1.00 42.32 O flip ATOM 236 NE2 GLN A 16 -4.480 -5.114 -10.250 1.00 1.42 N flip ATOM 0 H GLN A 16 -3.093 -4.791 -5.977 1.00 11.51 H new ATOM 0 HA GLN A 16 -3.457 -1.909 -6.411 1.00 5.21 H new ATOM 0 HB2 GLN A 16 -5.061 -4.342 -7.311 1.00 30.43 H new ATOM 0 HB3 GLN A 16 -5.422 -2.686 -7.758 1.00 30.43 H new ATOM 0 HG2 GLN A 16 -3.184 -2.521 -8.866 1.00 4.21 H new ATOM 0 HG3 GLN A 16 -2.873 -4.196 -8.456 1.00 4.21 H new ATOM 0 HE21 GLN A 16 -4.097 -5.825 -9.628 1.00 1.42 H new ATOM 0 HE22 GLN A 16 -4.955 -5.390 -11.109 1.00 1.42 H new ATOM 245 N ALA A 17 -5.083 -1.428 -4.632 1.00 54.04 N ATOM 246 CA ALA A 17 -6.061 -1.049 -3.606 1.00 21.24 C ATOM 247 C ALA A 17 -7.224 -0.240 -4.212 1.00 41.20 C ATOM 248 O ALA A 17 -7.056 0.434 -5.231 1.00 23.33 O ATOM 249 CB ALA A 17 -5.370 -0.242 -2.509 1.00 52.41 C ATOM 0 H ALA A 17 -4.495 -0.656 -4.945 1.00 54.04 H new ATOM 0 HA ALA A 17 -6.478 -1.960 -3.177 1.00 21.24 H new ATOM 0 HB1 ALA A 17 -6.099 0.038 -1.749 1.00 52.41 H new ATOM 0 HB2 ALA A 17 -4.584 -0.845 -2.054 1.00 52.41 H new ATOM 0 HB3 ALA A 17 -4.932 0.658 -2.940 1.00 52.41 H new ATOM 255 N VAL A 18 -8.396 -0.299 -3.579 1.00 53.40 N ATOM 256 CA VAL A 18 -9.584 0.416 -4.072 1.00 11.30 C ATOM 257 C VAL A 18 -9.549 1.914 -3.717 1.00 45.21 C ATOM 258 O VAL A 18 -10.124 2.738 -4.427 1.00 3.33 O ATOM 259 CB VAL A 18 -10.893 -0.209 -3.524 1.00 35.25 C ATOM 260 CG1 VAL A 18 -11.051 -1.648 -4.012 1.00 72.11 C ATOM 261 CG2 VAL A 18 -10.934 -0.146 -1.999 1.00 62.24 C ATOM 0 H VAL A 18 -8.553 -0.833 -2.724 1.00 53.40 H new ATOM 0 HA VAL A 18 -9.567 0.317 -5.157 1.00 11.30 H new ATOM 0 HB VAL A 18 -11.730 0.375 -3.906 1.00 35.25 H new ATOM 0 HG11 VAL A 18 -11.976 -2.067 -3.616 1.00 72.11 H new ATOM 0 HG12 VAL A 18 -11.084 -1.661 -5.101 1.00 72.11 H new ATOM 0 HG13 VAL A 18 -10.206 -2.244 -3.668 1.00 72.11 H new ATOM 0 HG21 VAL A 18 -11.863 -0.591 -1.641 1.00 62.24 H new ATOM 0 HG22 VAL A 18 -10.087 -0.696 -1.589 1.00 62.24 H new ATOM 0 HG23 VAL A 18 -10.882 0.894 -1.676 1.00 62.24 H new ATOM 271 N ASP A 19 -8.881 2.258 -2.619 1.00 22.14 N ATOM 272 CA ASP A 19 -8.743 3.659 -2.197 1.00 54.13 C ATOM 273 C ASP A 19 -7.274 4.032 -1.928 1.00 43.32 C ATOM 274 O ASP A 19 -6.379 3.184 -2.002 1.00 45.35 O ATOM 275 CB ASP A 19 -9.623 3.953 -0.967 1.00 0.34 C ATOM 276 CG ASP A 19 -9.498 2.911 0.138 1.00 14.44 C ATOM 277 OD1 ASP A 19 -8.461 2.883 0.831 1.00 54.02 O ATOM 278 OD2 ASP A 19 -10.455 2.132 0.336 1.00 51.43 O ATOM 0 H ASP A 19 -8.424 1.588 -2.001 1.00 22.14 H new ATOM 0 HA ASP A 19 -9.090 4.283 -3.020 1.00 54.13 H new ATOM 0 HB2 ASP A 19 -9.355 4.930 -0.565 1.00 0.34 H new ATOM 0 HB3 ASP A 19 -10.665 4.012 -1.282 1.00 0.34 H new ATOM 283 N THR A 20 -7.032 5.309 -1.631 1.00 72.43 N ATOM 284 CA THR A 20 -5.671 5.819 -1.410 1.00 1.53 C ATOM 285 C THR A 20 -5.154 5.460 -0.009 1.00 11.32 C ATOM 286 O THR A 20 -5.835 5.696 0.989 1.00 43.34 O ATOM 287 CB THR A 20 -5.614 7.358 -1.578 1.00 21.42 C ATOM 288 OG1 THR A 20 -6.487 7.998 -0.628 1.00 51.14 O ATOM 289 CG2 THR A 20 -6.010 7.771 -2.993 1.00 34.14 C ATOM 0 H THR A 20 -7.762 6.015 -1.537 1.00 72.43 H new ATOM 0 HA THR A 20 -5.037 5.345 -2.160 1.00 1.53 H new ATOM 0 HB THR A 20 -4.587 7.675 -1.397 1.00 21.42 H new ATOM 0 HG1 THR A 20 -6.446 7.521 0.227 1.00 51.14 H new ATOM 0 HG21 THR A 20 -5.961 8.856 -3.082 1.00 34.14 H new ATOM 0 HG22 THR A 20 -5.326 7.317 -3.710 1.00 34.14 H new ATOM 0 HG23 THR A 20 -7.026 7.435 -3.199 1.00 34.14 H new ATOM 297 N PRO A 21 -3.927 4.910 0.086 1.00 20.22 N ATOM 298 CA PRO A 21 -3.369 4.422 1.362 1.00 33.44 C ATOM 299 C PRO A 21 -3.048 5.540 2.372 1.00 42.13 C ATOM 300 O PRO A 21 -2.795 6.689 2.000 1.00 22.44 O ATOM 301 CB PRO A 21 -2.081 3.703 0.927 1.00 13.31 C ATOM 302 CG PRO A 21 -1.689 4.377 -0.344 1.00 44.20 C ATOM 303 CD PRO A 21 -2.981 4.723 -1.034 1.00 51.32 C ATOM 0 HA PRO A 21 -4.085 3.791 1.889 1.00 33.44 H new ATOM 0 HB2 PRO A 21 -1.301 3.795 1.682 1.00 13.31 H new ATOM 0 HB3 PRO A 21 -2.253 2.638 0.775 1.00 13.31 H new ATOM 0 HG2 PRO A 21 -1.098 5.271 -0.147 1.00 44.20 H new ATOM 0 HG3 PRO A 21 -1.077 3.721 -0.963 1.00 44.20 H new ATOM 0 HD2 PRO A 21 -2.886 5.627 -1.635 1.00 51.32 H new ATOM 0 HD3 PRO A 21 -3.304 3.927 -1.705 1.00 51.32 H new ATOM 311 N LYS A 22 -3.068 5.184 3.654 1.00 43.33 N ATOM 312 CA LYS A 22 -2.714 6.102 4.743 1.00 64.11 C ATOM 313 C LYS A 22 -1.399 5.681 5.417 1.00 4.23 C ATOM 314 O LYS A 22 -1.296 4.578 5.950 1.00 11.22 O ATOM 315 CB LYS A 22 -3.837 6.125 5.793 1.00 52.21 C ATOM 316 CG LYS A 22 -3.445 6.800 7.108 1.00 54.40 C ATOM 317 CD LYS A 22 -4.550 6.701 8.156 1.00 22.32 C ATOM 318 CE LYS A 22 -4.076 7.182 9.527 1.00 24.40 C ATOM 319 NZ LYS A 22 -2.941 6.366 10.045 1.00 33.51 N ATOM 0 H LYS A 22 -3.330 4.251 3.972 1.00 43.33 H new ATOM 0 HA LYS A 22 -2.584 7.097 4.316 1.00 64.11 H new ATOM 0 HB2 LYS A 22 -4.701 6.641 5.375 1.00 52.21 H new ATOM 0 HB3 LYS A 22 -4.147 5.101 6.001 1.00 52.21 H new ATOM 0 HG2 LYS A 22 -2.537 6.339 7.495 1.00 54.40 H new ATOM 0 HG3 LYS A 22 -3.215 7.849 6.922 1.00 54.40 H new ATOM 0 HD2 LYS A 22 -5.407 7.295 7.838 1.00 22.32 H new ATOM 0 HD3 LYS A 22 -4.889 5.668 8.230 1.00 22.32 H new ATOM 0 HE2 LYS A 22 -3.770 8.226 9.459 1.00 24.40 H new ATOM 0 HE3 LYS A 22 -4.905 7.138 10.233 1.00 24.40 H new ATOM 0 HZ1 LYS A 22 -2.784 6.588 11.049 1.00 33.51 H new ATOM 0 HZ2 LYS A 22 -3.166 5.356 9.945 1.00 33.51 H new ATOM 0 HZ3 LYS A 22 -2.081 6.585 9.503 1.00 33.51 H new ATOM 333 N TYR A 23 -0.398 6.552 5.399 1.00 60.03 N ATOM 334 CA TYR A 23 0.846 6.288 6.128 1.00 44.14 C ATOM 335 C TYR A 23 0.686 6.661 7.605 1.00 11.15 C ATOM 336 O TYR A 23 0.315 7.789 7.934 1.00 21.33 O ATOM 337 CB TYR A 23 2.024 7.066 5.519 1.00 1.34 C ATOM 338 CG TYR A 23 3.309 6.957 6.333 1.00 62.11 C ATOM 339 CD1 TYR A 23 4.001 5.750 6.423 1.00 14.43 C ATOM 340 CD2 TYR A 23 3.821 8.055 7.023 1.00 33.14 C ATOM 341 CE1 TYR A 23 5.158 5.643 7.174 1.00 51.54 C ATOM 342 CE2 TYR A 23 4.979 7.955 7.773 1.00 64.43 C ATOM 343 CZ TYR A 23 5.644 6.746 7.847 1.00 0.41 C ATOM 344 OH TYR A 23 6.796 6.641 8.601 1.00 52.52 O ATOM 0 H TYR A 23 -0.417 7.439 4.895 1.00 60.03 H new ATOM 0 HA TYR A 23 1.060 5.222 6.047 1.00 44.14 H new ATOM 0 HB2 TYR A 23 2.210 6.698 4.510 1.00 1.34 H new ATOM 0 HB3 TYR A 23 1.748 8.117 5.429 1.00 1.34 H new ATOM 0 HD1 TYR A 23 3.627 4.884 5.897 1.00 14.43 H new ATOM 0 HD2 TYR A 23 3.304 9.002 6.971 1.00 33.14 H new ATOM 0 HE1 TYR A 23 5.680 4.699 7.234 1.00 51.54 H new ATOM 0 HE2 TYR A 23 5.362 8.818 8.298 1.00 64.43 H new ATOM 0 HH TYR A 23 7.001 7.509 9.008 1.00 52.52 H new ATOM 354 N ASP A 24 0.976 5.721 8.501 1.00 44.35 N ATOM 355 CA ASP A 24 0.870 5.987 9.930 1.00 65.22 C ATOM 356 C ASP A 24 2.243 6.355 10.504 1.00 21.22 C ATOM 357 O ASP A 24 3.164 5.537 10.529 1.00 24.04 O ATOM 358 CB ASP A 24 0.286 4.781 10.668 1.00 54.05 C ATOM 359 CG ASP A 24 -0.177 5.164 12.059 1.00 71.34 C ATOM 360 OD1 ASP A 24 -1.195 5.880 12.159 1.00 24.04 O ATOM 361 OD2 ASP A 24 0.494 4.800 13.046 1.00 55.41 O ATOM 0 H ASP A 24 1.283 4.778 8.265 1.00 44.35 H new ATOM 0 HA ASP A 24 0.194 6.830 10.073 1.00 65.22 H new ATOM 0 HB2 ASP A 24 -0.552 4.375 10.101 1.00 54.05 H new ATOM 0 HB3 ASP A 24 1.037 3.994 10.735 1.00 54.05 H new ATOM 366 N GLU A 25 2.362 7.592 10.969 1.00 74.44 N ATOM 367 CA GLU A 25 3.647 8.153 11.394 1.00 1.40 C ATOM 368 C GLU A 25 4.165 7.499 12.687 1.00 35.23 C ATOM 369 O GLU A 25 5.375 7.419 12.914 1.00 64.52 O ATOM 370 CB GLU A 25 3.492 9.669 11.575 1.00 14.04 C ATOM 371 CG GLU A 25 4.782 10.413 11.898 1.00 33.15 C ATOM 372 CD GLU A 25 4.591 11.920 11.868 1.00 73.54 C ATOM 373 OE1 GLU A 25 4.056 12.475 12.851 1.00 3.01 O ATOM 374 OE2 GLU A 25 4.948 12.551 10.850 1.00 74.23 O ATOM 0 H GLU A 25 1.577 8.236 11.064 1.00 74.44 H new ATOM 0 HA GLU A 25 4.388 7.945 10.622 1.00 1.40 H new ATOM 0 HB2 GLU A 25 3.067 10.087 10.662 1.00 14.04 H new ATOM 0 HB3 GLU A 25 2.774 9.853 12.374 1.00 14.04 H new ATOM 0 HG2 GLU A 25 5.137 10.112 12.883 1.00 33.15 H new ATOM 0 HG3 GLU A 25 5.553 10.131 11.181 1.00 33.15 H new ATOM 381 N GLU A 26 3.245 7.019 13.517 1.00 31.03 N ATOM 382 CA GLU A 26 3.603 6.385 14.792 1.00 4.33 C ATOM 383 C GLU A 26 3.980 4.901 14.611 1.00 44.34 C ATOM 384 O GLU A 26 4.963 4.425 15.184 1.00 55.34 O ATOM 385 CB GLU A 26 2.436 6.507 15.781 1.00 31.20 C ATOM 386 CG GLU A 26 1.953 7.938 16.005 1.00 1.15 C ATOM 387 CD GLU A 26 3.019 8.850 16.598 1.00 40.43 C ATOM 388 OE1 GLU A 26 3.599 8.497 17.645 1.00 4.02 O ATOM 389 OE2 GLU A 26 3.266 9.940 16.034 1.00 21.44 O ATOM 0 H GLU A 26 2.242 7.055 13.334 1.00 31.03 H new ATOM 0 HA GLU A 26 4.477 6.904 15.185 1.00 4.33 H new ATOM 0 HB2 GLU A 26 1.602 5.907 15.418 1.00 31.20 H new ATOM 0 HB3 GLU A 26 2.740 6.084 16.738 1.00 31.20 H new ATOM 0 HG2 GLU A 26 1.618 8.353 15.055 1.00 1.15 H new ATOM 0 HG3 GLU A 26 1.089 7.922 16.669 1.00 1.15 H new ATOM 396 N SER A 27 3.185 4.172 13.825 1.00 21.34 N ATOM 397 CA SER A 27 3.421 2.733 13.594 1.00 41.31 C ATOM 398 C SER A 27 4.479 2.489 12.504 1.00 54.21 C ATOM 399 O SER A 27 5.159 1.464 12.509 1.00 23.02 O ATOM 400 CB SER A 27 2.115 2.031 13.192 1.00 22.34 C ATOM 401 OG SER A 27 1.100 2.206 14.168 1.00 52.03 O ATOM 0 H SER A 27 2.372 4.547 13.336 1.00 21.34 H new ATOM 0 HA SER A 27 3.792 2.319 14.532 1.00 41.31 H new ATOM 0 HB2 SER A 27 1.771 2.424 12.235 1.00 22.34 H new ATOM 0 HB3 SER A 27 2.303 0.967 13.050 1.00 22.34 H new ATOM 0 HG SER A 27 0.659 3.070 14.030 1.00 52.03 H new ATOM 407 N GLY A 28 4.605 3.428 11.569 1.00 50.23 N ATOM 408 CA GLY A 28 5.583 3.299 10.490 1.00 1.41 C ATOM 409 C GLY A 28 5.103 2.436 9.323 1.00 43.30 C ATOM 410 O GLY A 28 5.880 2.111 8.425 1.00 0.32 O ATOM 0 H GLY A 28 4.047 4.281 11.536 1.00 50.23 H new ATOM 0 HA2 GLY A 28 5.832 4.292 10.117 1.00 1.41 H new ATOM 0 HA3 GLY A 28 6.501 2.871 10.893 1.00 1.41 H new ATOM 414 N PHE A 29 3.820 2.072 9.323 1.00 33.12 N ATOM 415 CA PHE A 29 3.249 1.224 8.265 1.00 23.53 C ATOM 416 C PHE A 29 2.352 2.025 7.305 1.00 40.31 C ATOM 417 O PHE A 29 1.909 3.130 7.622 1.00 61.22 O ATOM 418 CB PHE A 29 2.416 0.084 8.875 1.00 4.23 C ATOM 419 CG PHE A 29 3.195 -0.867 9.755 1.00 42.14 C ATOM 420 CD1 PHE A 29 3.998 -1.853 9.199 1.00 12.52 C ATOM 421 CD2 PHE A 29 3.114 -0.782 11.138 1.00 42.14 C ATOM 422 CE1 PHE A 29 4.703 -2.731 10.003 1.00 43.04 C ATOM 423 CE2 PHE A 29 3.818 -1.655 11.944 1.00 12.53 C ATOM 424 CZ PHE A 29 4.614 -2.631 11.376 1.00 21.01 C ATOM 0 H PHE A 29 3.153 2.349 10.043 1.00 33.12 H new ATOM 0 HA PHE A 29 4.090 0.818 7.703 1.00 23.53 H new ATOM 0 HB2 PHE A 29 1.605 0.518 9.461 1.00 4.23 H new ATOM 0 HB3 PHE A 29 1.956 -0.485 8.067 1.00 4.23 H new ATOM 0 HD1 PHE A 29 4.074 -1.936 8.125 1.00 12.52 H new ATOM 0 HD2 PHE A 29 2.492 -0.023 11.590 1.00 42.14 H new ATOM 0 HE1 PHE A 29 5.323 -3.494 9.556 1.00 43.04 H new ATOM 0 HE2 PHE A 29 3.746 -1.575 13.019 1.00 12.53 H new ATOM 0 HZ PHE A 29 5.165 -3.314 12.005 1.00 21.01 H new ATOM 434 N TYR A 30 2.089 1.448 6.133 1.00 1.32 N ATOM 435 CA TYR A 30 1.096 1.985 5.197 1.00 42.52 C ATOM 436 C TYR A 30 -0.207 1.176 5.281 1.00 44.14 C ATOM 437 O TYR A 30 -0.195 -0.050 5.166 1.00 73.13 O ATOM 438 CB TYR A 30 1.626 1.948 3.753 1.00 43.41 C ATOM 439 CG TYR A 30 2.637 3.033 3.425 1.00 63.23 C ATOM 440 CD1 TYR A 30 3.987 2.867 3.707 1.00 25.42 C ATOM 441 CD2 TYR A 30 2.236 4.219 2.819 1.00 2.35 C ATOM 442 CE1 TYR A 30 4.908 3.853 3.395 1.00 1.23 C ATOM 443 CE2 TYR A 30 3.150 5.209 2.506 1.00 60.25 C ATOM 444 CZ TYR A 30 4.487 5.023 2.796 1.00 42.53 C ATOM 445 OH TYR A 30 5.405 6.007 2.483 1.00 23.02 O ATOM 0 H TYR A 30 2.553 0.601 5.805 1.00 1.32 H new ATOM 0 HA TYR A 30 0.900 3.021 5.474 1.00 42.52 H new ATOM 0 HB2 TYR A 30 2.084 0.976 3.572 1.00 43.41 H new ATOM 0 HB3 TYR A 30 0.783 2.035 3.068 1.00 43.41 H new ATOM 0 HD1 TYR A 30 4.324 1.955 4.177 1.00 25.42 H new ATOM 0 HD2 TYR A 30 1.192 4.370 2.589 1.00 2.35 H new ATOM 0 HE1 TYR A 30 5.954 3.707 3.620 1.00 1.23 H new ATOM 0 HE2 TYR A 30 2.819 6.124 2.037 1.00 60.25 H new ATOM 0 HH TYR A 30 4.943 6.764 2.066 1.00 23.02 H new ATOM 455 N GLU A 31 -1.322 1.868 5.486 1.00 14.53 N ATOM 456 CA GLU A 31 -2.640 1.228 5.573 1.00 34.51 C ATOM 457 C GLU A 31 -3.381 1.348 4.239 1.00 5.12 C ATOM 458 O GLU A 31 -3.646 2.455 3.770 1.00 71.23 O ATOM 459 CB GLU A 31 -3.475 1.893 6.681 1.00 22.34 C ATOM 460 CG GLU A 31 -2.772 1.973 8.034 1.00 21.11 C ATOM 461 CD GLU A 31 -3.657 2.560 9.125 1.00 41.11 C ATOM 462 OE1 GLU A 31 -4.475 1.806 9.701 1.00 34.14 O ATOM 463 OE2 GLU A 31 -3.540 3.770 9.409 1.00 2.25 O ATOM 0 H GLU A 31 -1.344 2.882 5.597 1.00 14.53 H new ATOM 0 HA GLU A 31 -2.496 0.173 5.808 1.00 34.51 H new ATOM 0 HB2 GLU A 31 -3.742 2.901 6.363 1.00 22.34 H new ATOM 0 HB3 GLU A 31 -4.406 1.339 6.800 1.00 22.34 H new ATOM 0 HG2 GLU A 31 -2.451 0.975 8.331 1.00 21.11 H new ATOM 0 HG3 GLU A 31 -1.873 2.581 7.936 1.00 21.11 H new ATOM 470 N PHE A 32 -3.719 0.218 3.629 1.00 72.10 N ATOM 471 CA PHE A 32 -4.404 0.227 2.332 1.00 10.52 C ATOM 472 C PHE A 32 -5.461 -0.884 2.229 1.00 55.10 C ATOM 473 O PHE A 32 -5.317 -1.959 2.816 1.00 31.23 O ATOM 474 CB PHE A 32 -3.384 0.102 1.187 1.00 24.21 C ATOM 475 CG PHE A 32 -2.531 -1.140 1.257 1.00 43.12 C ATOM 476 CD1 PHE A 32 -1.420 -1.193 2.089 1.00 4.35 C ATOM 477 CD2 PHE A 32 -2.842 -2.254 0.492 1.00 34.53 C ATOM 478 CE1 PHE A 32 -0.642 -2.332 2.156 1.00 1.41 C ATOM 479 CE2 PHE A 32 -2.068 -3.393 0.557 1.00 74.11 C ATOM 480 CZ PHE A 32 -0.966 -3.433 1.388 1.00 24.23 C ATOM 0 H PHE A 32 -3.534 -0.712 4.004 1.00 72.10 H new ATOM 0 HA PHE A 32 -4.925 1.181 2.246 1.00 10.52 H new ATOM 0 HB2 PHE A 32 -3.918 0.111 0.237 1.00 24.21 H new ATOM 0 HB3 PHE A 32 -2.734 0.977 1.196 1.00 24.21 H new ATOM 0 HD1 PHE A 32 -1.162 -0.334 2.690 1.00 4.35 H new ATOM 0 HD2 PHE A 32 -3.701 -2.229 -0.162 1.00 34.53 H new ATOM 0 HE1 PHE A 32 0.218 -2.362 2.808 1.00 1.41 H new ATOM 0 HE2 PHE A 32 -2.324 -4.254 -0.042 1.00 74.11 H new ATOM 0 HZ PHE A 32 -0.358 -4.324 1.437 1.00 24.23 H new ATOM 490 N LYS A 33 -6.524 -0.609 1.477 1.00 52.44 N ATOM 491 CA LYS A 33 -7.621 -1.563 1.281 1.00 24.03 C ATOM 492 C LYS A 33 -7.564 -2.169 -0.131 1.00 11.34 C ATOM 493 O LYS A 33 -7.852 -1.488 -1.116 1.00 3.54 O ATOM 494 CB LYS A 33 -8.959 -0.845 1.495 1.00 60.04 C ATOM 495 CG LYS A 33 -10.182 -1.756 1.445 1.00 41.22 C ATOM 496 CD LYS A 33 -11.480 -0.950 1.501 1.00 0.22 C ATOM 497 CE LYS A 33 -11.553 -0.067 2.742 1.00 23.44 C ATOM 498 NZ LYS A 33 -12.637 0.947 2.640 1.00 23.11 N ATOM 0 H LYS A 33 -6.652 0.276 0.987 1.00 52.44 H new ATOM 0 HA LYS A 33 -7.523 -2.374 2.003 1.00 24.03 H new ATOM 0 HB2 LYS A 33 -8.936 -0.342 2.462 1.00 60.04 H new ATOM 0 HB3 LYS A 33 -9.067 -0.071 0.735 1.00 60.04 H new ATOM 0 HG2 LYS A 33 -10.159 -2.349 0.531 1.00 41.22 H new ATOM 0 HG3 LYS A 33 -10.150 -2.456 2.280 1.00 41.22 H new ATOM 0 HD2 LYS A 33 -11.559 -0.328 0.609 1.00 0.22 H new ATOM 0 HD3 LYS A 33 -12.330 -1.632 1.491 1.00 0.22 H new ATOM 0 HE2 LYS A 33 -11.720 -0.690 3.621 1.00 23.44 H new ATOM 0 HE3 LYS A 33 -10.597 0.437 2.885 1.00 23.44 H new ATOM 0 HZ1 LYS A 33 -12.653 1.526 3.503 1.00 23.11 H new ATOM 0 HZ2 LYS A 33 -12.465 1.558 1.816 1.00 23.11 H new ATOM 0 HZ3 LYS A 33 -13.553 0.466 2.529 1.00 23.11 H new ATOM 512 N GLN A 34 -7.202 -3.448 -0.220 1.00 21.50 N ATOM 513 CA GLN A 34 -7.035 -4.130 -1.515 1.00 53.50 C ATOM 514 C GLN A 34 -8.368 -4.278 -2.275 1.00 70.05 C ATOM 515 O GLN A 34 -9.441 -4.014 -1.733 1.00 32.44 O ATOM 516 CB GLN A 34 -6.410 -5.516 -1.308 1.00 64.13 C ATOM 517 CG GLN A 34 -5.052 -5.501 -0.615 1.00 44.24 C ATOM 518 CD GLN A 34 -4.448 -6.892 -0.485 1.00 12.44 C ATOM 519 OE1 GLN A 34 -3.712 -7.353 -1.357 1.00 12.31 O ATOM 520 NE2 GLN A 34 -4.764 -7.581 0.595 1.00 25.45 N ATOM 0 H GLN A 34 -7.017 -4.040 0.590 1.00 21.50 H new ATOM 0 HA GLN A 34 -6.374 -3.509 -2.119 1.00 53.50 H new ATOM 0 HB2 GLN A 34 -7.096 -6.126 -0.721 1.00 64.13 H new ATOM 0 HB3 GLN A 34 -6.303 -6.001 -2.278 1.00 64.13 H new ATOM 0 HG2 GLN A 34 -4.369 -4.863 -1.175 1.00 44.24 H new ATOM 0 HG3 GLN A 34 -5.159 -5.061 0.376 1.00 44.24 H new ATOM 0 HE21 GLN A 34 -5.377 -7.171 1.300 1.00 25.45 H new ATOM 0 HE22 GLN A 34 -4.396 -8.523 0.725 1.00 25.45 H new ATOM 529 N LEU A 35 -8.286 -4.718 -3.535 1.00 64.34 N ATOM 530 CA LEU A 35 -9.481 -4.950 -4.368 1.00 33.52 C ATOM 531 C LEU A 35 -10.435 -5.981 -3.737 1.00 30.55 C ATOM 532 O LEU A 35 -11.622 -6.025 -4.059 1.00 62.11 O ATOM 533 CB LEU A 35 -9.070 -5.421 -5.772 1.00 40.15 C ATOM 534 CG LEU A 35 -8.208 -4.435 -6.578 1.00 4.04 C ATOM 535 CD1 LEU A 35 -7.889 -5.003 -7.959 1.00 13.43 C ATOM 536 CD2 LEU A 35 -8.899 -3.077 -6.697 1.00 4.05 C ATOM 0 H LEU A 35 -7.404 -4.922 -4.005 1.00 64.34 H new ATOM 0 HA LEU A 35 -10.012 -4.001 -4.439 1.00 33.52 H new ATOM 0 HB2 LEU A 35 -8.523 -6.359 -5.675 1.00 40.15 H new ATOM 0 HB3 LEU A 35 -9.974 -5.636 -6.342 1.00 40.15 H new ATOM 0 HG LEU A 35 -7.270 -4.290 -6.043 1.00 4.04 H new ATOM 0 HD11 LEU A 35 -7.278 -4.290 -8.513 1.00 13.43 H new ATOM 0 HD12 LEU A 35 -7.344 -5.940 -7.850 1.00 13.43 H new ATOM 0 HD13 LEU A 35 -8.817 -5.184 -8.501 1.00 13.43 H new ATOM 0 HD21 LEU A 35 -8.269 -2.397 -7.271 1.00 4.05 H new ATOM 0 HD22 LEU A 35 -9.857 -3.199 -7.203 1.00 4.05 H new ATOM 0 HD23 LEU A 35 -9.064 -2.665 -5.702 1.00 4.05 H new ATOM 548 N ASP A 36 -9.901 -6.815 -2.852 1.00 0.31 N ATOM 549 CA ASP A 36 -10.699 -7.824 -2.142 1.00 22.22 C ATOM 550 C ASP A 36 -11.411 -7.236 -0.905 1.00 51.20 C ATOM 551 O ASP A 36 -12.285 -7.878 -0.316 1.00 55.23 O ATOM 552 CB ASP A 36 -9.797 -8.996 -1.738 1.00 62.34 C ATOM 553 CG ASP A 36 -8.467 -8.521 -1.181 1.00 4.10 C ATOM 554 OD1 ASP A 36 -8.467 -7.859 -0.129 1.00 41.45 O ATOM 555 OD2 ASP A 36 -7.423 -8.783 -1.815 1.00 22.11 O ATOM 0 H ASP A 36 -8.912 -6.817 -2.604 1.00 0.31 H new ATOM 0 HA ASP A 36 -11.478 -8.176 -2.818 1.00 22.22 H new ATOM 0 HB2 ASP A 36 -10.306 -9.606 -0.992 1.00 62.34 H new ATOM 0 HB3 ASP A 36 -9.621 -9.634 -2.604 1.00 62.34 H new ATOM 560 N GLY A 37 -11.030 -6.022 -0.513 1.00 42.11 N ATOM 561 CA GLY A 37 -11.678 -5.349 0.612 1.00 60.43 C ATOM 562 C GLY A 37 -10.870 -5.385 1.911 1.00 55.02 C ATOM 563 O GLY A 37 -11.267 -4.782 2.910 1.00 21.11 O ATOM 0 H GLY A 37 -10.282 -5.487 -0.953 1.00 42.11 H new ATOM 0 HA2 GLY A 37 -11.864 -4.310 0.341 1.00 60.43 H new ATOM 0 HA3 GLY A 37 -12.649 -5.812 0.788 1.00 60.43 H new ATOM 567 N LYS A 38 -9.739 -6.090 1.910 1.00 20.25 N ATOM 568 CA LYS A 38 -8.882 -6.179 3.104 1.00 12.54 C ATOM 569 C LYS A 38 -8.079 -4.889 3.326 1.00 54.30 C ATOM 570 O LYS A 38 -7.250 -4.518 2.491 1.00 64.41 O ATOM 571 CB LYS A 38 -7.899 -7.352 2.983 1.00 31.30 C ATOM 572 CG LYS A 38 -8.555 -8.728 2.954 1.00 45.45 C ATOM 573 CD LYS A 38 -7.529 -9.823 2.678 1.00 2.41 C ATOM 574 CE LYS A 38 -8.153 -11.211 2.723 1.00 13.14 C ATOM 575 NZ LYS A 38 -8.668 -11.544 4.078 1.00 31.44 N ATOM 0 H LYS A 38 -9.391 -6.607 1.103 1.00 20.25 H new ATOM 0 HA LYS A 38 -9.545 -6.335 3.955 1.00 12.54 H new ATOM 0 HB2 LYS A 38 -7.312 -7.225 2.074 1.00 31.30 H new ATOM 0 HB3 LYS A 38 -7.202 -7.313 3.821 1.00 31.30 H new ATOM 0 HG2 LYS A 38 -9.047 -8.919 3.908 1.00 45.45 H new ATOM 0 HG3 LYS A 38 -9.328 -8.749 2.186 1.00 45.45 H new ATOM 0 HD2 LYS A 38 -7.078 -9.659 1.699 1.00 2.41 H new ATOM 0 HD3 LYS A 38 -6.726 -9.762 3.413 1.00 2.41 H new ATOM 0 HE2 LYS A 38 -8.968 -11.266 2.001 1.00 13.14 H new ATOM 0 HE3 LYS A 38 -7.412 -11.952 2.424 1.00 13.14 H new ATOM 0 HZ1 LYS A 38 -8.865 -12.564 4.133 1.00 31.44 H new ATOM 0 HZ2 LYS A 38 -7.956 -11.290 4.792 1.00 31.44 H new ATOM 0 HZ3 LYS A 38 -9.543 -11.012 4.257 1.00 31.44 H new ATOM 589 N GLN A 39 -8.319 -4.212 4.450 1.00 22.45 N ATOM 590 CA GLN A 39 -7.489 -3.071 4.838 1.00 65.10 C ATOM 591 C GLN A 39 -6.261 -3.560 5.614 1.00 43.40 C ATOM 592 O GLN A 39 -6.283 -3.680 6.841 1.00 53.00 O ATOM 593 CB GLN A 39 -8.283 -2.055 5.679 1.00 33.25 C ATOM 594 CG GLN A 39 -7.464 -0.828 6.082 1.00 71.02 C ATOM 595 CD GLN A 39 -8.252 0.170 6.916 1.00 5.22 C ATOM 596 OE1 GLN A 39 -8.286 0.088 8.143 1.00 73.24 O ATOM 597 NE2 GLN A 39 -8.886 1.128 6.263 1.00 3.21 N ATOM 0 H GLN A 39 -9.073 -4.431 5.101 1.00 22.45 H new ATOM 0 HA GLN A 39 -7.164 -2.565 3.929 1.00 65.10 H new ATOM 0 HB2 GLN A 39 -9.156 -1.730 5.113 1.00 33.25 H new ATOM 0 HB3 GLN A 39 -8.651 -2.548 6.579 1.00 33.25 H new ATOM 0 HG2 GLN A 39 -6.589 -1.152 6.646 1.00 71.02 H new ATOM 0 HG3 GLN A 39 -7.098 -0.332 5.183 1.00 71.02 H new ATOM 0 HE21 GLN A 39 -8.838 1.169 5.245 1.00 3.21 H new ATOM 0 HE22 GLN A 39 -9.423 1.827 6.777 1.00 3.21 H new ATOM 606 N THR A 40 -5.196 -3.869 4.886 1.00 22.04 N ATOM 607 CA THR A 40 -3.983 -4.437 5.488 1.00 3.41 C ATOM 608 C THR A 40 -2.845 -3.414 5.539 1.00 35.43 C ATOM 609 O THR A 40 -2.898 -2.372 4.882 1.00 12.21 O ATOM 610 CB THR A 40 -3.511 -5.707 4.737 1.00 31.13 C ATOM 611 OG1 THR A 40 -2.311 -6.225 5.337 1.00 72.21 O ATOM 612 CG2 THR A 40 -3.264 -5.418 3.261 1.00 62.00 C ATOM 0 H THR A 40 -5.141 -3.738 3.876 1.00 22.04 H new ATOM 0 HA THR A 40 -4.246 -4.716 6.508 1.00 3.41 H new ATOM 0 HB THR A 40 -4.304 -6.451 4.813 1.00 31.13 H new ATOM 0 HG1 THR A 40 -2.024 -7.028 4.854 1.00 72.21 H new ATOM 0 HG21 THR A 40 -2.934 -6.329 2.762 1.00 62.00 H new ATOM 0 HG22 THR A 40 -4.187 -5.066 2.800 1.00 62.00 H new ATOM 0 HG23 THR A 40 -2.494 -4.652 3.164 1.00 62.00 H new ATOM 620 N ARG A 41 -1.817 -3.713 6.329 1.00 52.00 N ATOM 621 CA ARG A 41 -0.706 -2.780 6.548 1.00 21.34 C ATOM 622 C ARG A 41 0.654 -3.422 6.240 1.00 0.54 C ATOM 623 O ARG A 41 0.906 -4.577 6.595 1.00 51.11 O ATOM 624 CB ARG A 41 -0.725 -2.277 7.999 1.00 1.25 C ATOM 625 CG ARG A 41 -2.005 -1.542 8.374 1.00 13.51 C ATOM 626 CD ARG A 41 -2.002 -1.090 9.830 1.00 73.15 C ATOM 627 NE ARG A 41 -1.959 -2.217 10.759 1.00 25.41 N ATOM 628 CZ ARG A 41 -2.679 -2.299 11.844 1.00 24.01 C ATOM 629 NH1 ARG A 41 -3.511 -1.359 12.158 1.00 54.32 N ATOM 630 NH2 ARG A 41 -2.568 -3.329 12.613 1.00 41.13 N ATOM 0 H ARG A 41 -1.727 -4.596 6.831 1.00 52.00 H new ATOM 0 HA ARG A 41 -0.840 -1.943 5.863 1.00 21.34 H new ATOM 0 HB2 ARG A 41 -0.593 -3.126 8.670 1.00 1.25 H new ATOM 0 HB3 ARG A 41 0.125 -1.612 8.155 1.00 1.25 H new ATOM 0 HG2 ARG A 41 -2.127 -0.674 7.726 1.00 13.51 H new ATOM 0 HG3 ARG A 41 -2.861 -2.194 8.199 1.00 13.51 H new ATOM 0 HD2 ARG A 41 -1.142 -0.444 10.006 1.00 73.15 H new ATOM 0 HD3 ARG A 41 -2.894 -0.494 10.025 1.00 73.15 H new ATOM 0 HE ARG A 41 -1.326 -2.988 10.546 1.00 25.41 H new ATOM 0 HH11 ARG A 41 -3.609 -0.543 11.555 1.00 54.32 H new ATOM 0 HH12 ARG A 41 -4.068 -1.435 13.009 1.00 54.32 H new ATOM 0 HH21 ARG A 41 -1.918 -4.077 12.372 1.00 41.13 H new ATOM 0 HH22 ARG A 41 -3.130 -3.395 13.462 1.00 41.13 H new ATOM 644 N ILE A 42 1.530 -2.661 5.586 1.00 43.02 N ATOM 645 CA ILE A 42 2.891 -3.124 5.279 1.00 45.20 C ATOM 646 C ILE A 42 3.927 -2.043 5.636 1.00 50.25 C ATOM 647 O ILE A 42 3.639 -0.849 5.551 1.00 62.31 O ATOM 648 CB ILE A 42 3.028 -3.522 3.784 1.00 35.01 C ATOM 649 CG1 ILE A 42 4.366 -4.243 3.536 1.00 53.44 C ATOM 650 CG2 ILE A 42 2.891 -2.295 2.876 1.00 23.42 C ATOM 651 CD1 ILE A 42 4.508 -4.799 2.135 1.00 42.13 C ATOM 0 H ILE A 42 1.325 -1.718 5.256 1.00 43.02 H new ATOM 0 HA ILE A 42 3.082 -4.009 5.886 1.00 45.20 H new ATOM 0 HB ILE A 42 2.219 -4.211 3.539 1.00 35.01 H new ATOM 0 HG12 ILE A 42 5.184 -3.548 3.726 1.00 53.44 H new ATOM 0 HG13 ILE A 42 4.468 -5.058 4.253 1.00 53.44 H new ATOM 0 HG21 ILE A 42 2.991 -2.600 1.834 1.00 23.42 H new ATOM 0 HG22 ILE A 42 1.914 -1.837 3.028 1.00 23.42 H new ATOM 0 HG23 ILE A 42 3.671 -1.574 3.119 1.00 23.42 H new ATOM 0 HD11 ILE A 42 5.475 -5.292 2.036 1.00 42.13 H new ATOM 0 HD12 ILE A 42 3.712 -5.520 1.947 1.00 42.13 H new ATOM 0 HD13 ILE A 42 4.439 -3.986 1.412 1.00 42.13 H new ATOM 663 N ASN A 43 5.122 -2.461 6.050 1.00 51.10 N ATOM 664 CA ASN A 43 6.151 -1.520 6.514 1.00 30.44 C ATOM 665 C ASN A 43 6.701 -0.650 5.365 1.00 2.43 C ATOM 666 O ASN A 43 6.796 -1.092 4.217 1.00 64.42 O ATOM 667 CB ASN A 43 7.289 -2.283 7.201 1.00 61.23 C ATOM 668 CG ASN A 43 8.203 -1.369 7.995 1.00 23.00 C ATOM 669 OD1 ASN A 43 7.773 -0.351 8.523 1.00 0.44 O ATOM 670 ND2 ASN A 43 9.469 -1.713 8.078 1.00 74.23 N ATOM 0 H ASN A 43 5.405 -3.441 6.075 1.00 51.10 H new ATOM 0 HA ASN A 43 5.683 -0.847 7.232 1.00 30.44 H new ATOM 0 HB2 ASN A 43 6.868 -3.037 7.866 1.00 61.23 H new ATOM 0 HB3 ASN A 43 7.874 -2.812 6.449 1.00 61.23 H new ATOM 0 HD21 ASN A 43 10.124 -1.126 8.593 1.00 74.23 H new ATOM 0 HD22 ASN A 43 9.796 -2.567 7.627 1.00 74.23 H new ATOM 677 N LYS A 44 7.086 0.583 5.698 1.00 60.04 N ATOM 678 CA LYS A 44 7.510 1.573 4.694 1.00 41.12 C ATOM 679 C LYS A 44 8.820 1.201 3.970 1.00 23.45 C ATOM 680 O LYS A 44 9.130 1.766 2.921 1.00 11.21 O ATOM 681 CB LYS A 44 7.638 2.962 5.340 1.00 20.22 C ATOM 682 CG LYS A 44 8.533 3.007 6.577 1.00 24.41 C ATOM 683 CD LYS A 44 8.635 4.428 7.130 1.00 24.11 C ATOM 684 CE LYS A 44 9.344 4.476 8.476 1.00 61.22 C ATOM 685 NZ LYS A 44 9.448 5.870 8.989 1.00 41.11 N ATOM 0 H LYS A 44 7.115 0.925 6.658 1.00 60.04 H new ATOM 0 HA LYS A 44 6.732 1.585 3.931 1.00 41.12 H new ATOM 0 HB2 LYS A 44 8.030 3.659 4.599 1.00 20.22 H new ATOM 0 HB3 LYS A 44 6.643 3.314 5.614 1.00 20.22 H new ATOM 0 HG2 LYS A 44 8.133 2.343 7.343 1.00 24.41 H new ATOM 0 HG3 LYS A 44 9.527 2.640 6.324 1.00 24.41 H new ATOM 0 HD2 LYS A 44 9.171 5.055 6.417 1.00 24.11 H new ATOM 0 HD3 LYS A 44 7.634 4.847 7.234 1.00 24.11 H new ATOM 0 HE2 LYS A 44 8.803 3.862 9.196 1.00 61.22 H new ATOM 0 HE3 LYS A 44 10.342 4.048 8.378 1.00 61.22 H new ATOM 0 HZ1 LYS A 44 9.763 5.853 9.980 1.00 41.11 H new ATOM 0 HZ2 LYS A 44 10.135 6.400 8.416 1.00 41.11 H new ATOM 0 HZ3 LYS A 44 8.518 6.332 8.930 1.00 41.11 H new ATOM 699 N ASP A 45 9.580 0.253 4.505 1.00 4.13 N ATOM 700 CA ASP A 45 10.839 -0.157 3.870 1.00 12.24 C ATOM 701 C ASP A 45 10.593 -1.119 2.689 1.00 25.24 C ATOM 702 O ASP A 45 11.505 -1.416 1.913 1.00 12.32 O ATOM 703 CB ASP A 45 11.785 -0.789 4.905 1.00 55.13 C ATOM 704 CG ASP A 45 11.236 -2.052 5.552 1.00 4.43 C ATOM 705 OD1 ASP A 45 10.024 -2.317 5.442 1.00 20.33 O ATOM 706 OD2 ASP A 45 12.027 -2.788 6.180 1.00 50.51 O ATOM 0 H ASP A 45 9.356 -0.245 5.367 1.00 4.13 H new ATOM 0 HA ASP A 45 11.315 0.737 3.467 1.00 12.24 H new ATOM 0 HB2 ASP A 45 12.733 -1.023 4.421 1.00 55.13 H new ATOM 0 HB3 ASP A 45 11.997 -0.056 5.684 1.00 55.13 H new ATOM 711 N GLN A 46 9.358 -1.606 2.564 1.00 22.34 N ATOM 712 CA GLN A 46 8.984 -2.528 1.483 1.00 65.40 C ATOM 713 C GLN A 46 8.467 -1.785 0.232 1.00 51.51 C ATOM 714 O GLN A 46 8.573 -2.289 -0.885 1.00 44.12 O ATOM 715 CB GLN A 46 7.909 -3.512 1.977 1.00 41.31 C ATOM 716 CG GLN A 46 8.330 -4.356 3.182 1.00 51.22 C ATOM 717 CD GLN A 46 9.364 -5.428 2.854 1.00 15.02 C ATOM 718 OE1 GLN A 46 10.180 -5.281 1.950 1.00 35.13 O ATOM 719 NE2 GLN A 46 9.337 -6.523 3.589 1.00 23.12 N ATOM 0 H GLN A 46 8.594 -1.378 3.200 1.00 22.34 H new ATOM 0 HA GLN A 46 9.885 -3.071 1.198 1.00 65.40 H new ATOM 0 HB2 GLN A 46 7.012 -2.950 2.238 1.00 41.31 H new ATOM 0 HB3 GLN A 46 7.640 -4.179 1.158 1.00 41.31 H new ATOM 0 HG2 GLN A 46 8.735 -3.698 3.951 1.00 51.22 H new ATOM 0 HG3 GLN A 46 7.447 -4.834 3.605 1.00 51.22 H new ATOM 0 HE21 GLN A 46 8.648 -6.620 4.335 1.00 23.12 H new ATOM 0 HE22 GLN A 46 10.005 -7.273 3.412 1.00 23.12 H new ATOM 728 N VAL A 47 7.913 -0.588 0.414 1.00 72.10 N ATOM 729 CA VAL A 47 7.283 0.141 -0.698 1.00 3.42 C ATOM 730 C VAL A 47 8.316 0.777 -1.654 1.00 71.54 C ATOM 731 O VAL A 47 9.119 1.625 -1.261 1.00 44.23 O ATOM 732 CB VAL A 47 6.296 1.224 -0.185 1.00 32.12 C ATOM 733 CG1 VAL A 47 6.991 2.216 0.741 1.00 70.21 C ATOM 734 CG2 VAL A 47 5.630 1.947 -1.356 1.00 72.42 C ATOM 0 H VAL A 47 7.884 -0.101 1.310 1.00 72.10 H new ATOM 0 HA VAL A 47 6.724 -0.603 -1.265 1.00 3.42 H new ATOM 0 HB VAL A 47 5.521 0.721 0.393 1.00 32.12 H new ATOM 0 HG11 VAL A 47 6.272 2.961 1.082 1.00 70.21 H new ATOM 0 HG12 VAL A 47 7.400 1.686 1.601 1.00 70.21 H new ATOM 0 HG13 VAL A 47 7.799 2.712 0.203 1.00 70.21 H new ATOM 0 HG21 VAL A 47 4.942 2.702 -0.974 1.00 72.42 H new ATOM 0 HG22 VAL A 47 6.393 2.428 -1.968 1.00 72.42 H new ATOM 0 HG23 VAL A 47 5.079 1.228 -1.962 1.00 72.42 H new ATOM 744 N ARG A 48 8.299 0.334 -2.911 1.00 73.05 N ATOM 745 CA ARG A 48 9.171 0.891 -3.954 1.00 71.53 C ATOM 746 C ARG A 48 8.580 2.179 -4.556 1.00 73.02 C ATOM 747 O ARG A 48 9.191 3.247 -4.483 1.00 51.31 O ATOM 748 CB ARG A 48 9.403 -0.149 -5.062 1.00 34.11 C ATOM 749 CG ARG A 48 10.335 0.316 -6.177 1.00 44.24 C ATOM 750 CD ARG A 48 10.494 -0.751 -7.257 1.00 61.45 C ATOM 751 NE ARG A 48 11.327 -0.295 -8.369 1.00 4.45 N ATOM 752 CZ ARG A 48 11.132 -0.632 -9.617 1.00 42.12 C ATOM 753 NH1 ARG A 48 10.172 -1.437 -9.938 1.00 63.34 N ATOM 754 NH2 ARG A 48 11.912 -0.174 -10.539 1.00 44.05 N ATOM 0 H ARG A 48 7.687 -0.414 -3.237 1.00 73.05 H new ATOM 0 HA ARG A 48 10.125 1.144 -3.490 1.00 71.53 H new ATOM 0 HB2 ARG A 48 9.815 -1.053 -4.614 1.00 34.11 H new ATOM 0 HB3 ARG A 48 8.441 -0.419 -5.498 1.00 34.11 H new ATOM 0 HG2 ARG A 48 9.943 1.230 -6.623 1.00 44.24 H new ATOM 0 HG3 ARG A 48 11.312 0.559 -5.758 1.00 44.24 H new ATOM 0 HD2 ARG A 48 10.935 -1.646 -6.818 1.00 61.45 H new ATOM 0 HD3 ARG A 48 9.511 -1.033 -7.634 1.00 61.45 H new ATOM 0 HE ARG A 48 12.109 0.325 -8.158 1.00 4.45 H new ATOM 0 HH11 ARG A 48 9.560 -1.814 -9.215 1.00 63.34 H new ATOM 0 HH12 ARG A 48 10.027 -1.694 -10.914 1.00 63.34 H new ATOM 0 HH21 ARG A 48 12.680 0.451 -10.293 1.00 44.05 H new ATOM 0 HH22 ARG A 48 11.760 -0.437 -11.513 1.00 44.05 H new ATOM 768 N THR A 49 7.391 2.065 -5.156 1.00 34.23 N ATOM 769 CA THR A 49 6.718 3.214 -5.800 1.00 61.33 C ATOM 770 C THR A 49 5.199 3.184 -5.579 1.00 55.12 C ATOM 771 O THR A 49 4.583 2.118 -5.584 1.00 74.22 O ATOM 772 CB THR A 49 6.966 3.254 -7.333 1.00 33.14 C ATOM 773 OG1 THR A 49 6.507 2.038 -7.946 1.00 24.52 O ATOM 774 CG2 THR A 49 8.439 3.462 -7.662 1.00 0.54 C ATOM 0 H THR A 49 6.869 1.191 -5.213 1.00 34.23 H new ATOM 0 HA THR A 49 7.149 4.099 -5.332 1.00 61.33 H new ATOM 0 HB THR A 49 6.405 4.100 -7.729 1.00 33.14 H new ATOM 0 HG1 THR A 49 6.668 2.078 -8.912 1.00 24.52 H new ATOM 0 HG21 THR A 49 8.571 3.484 -8.744 1.00 0.54 H new ATOM 0 HG22 THR A 49 8.777 4.407 -7.236 1.00 0.54 H new ATOM 0 HG23 THR A 49 9.025 2.644 -7.242 1.00 0.54 H new ATOM 782 N VAL A 50 4.600 4.362 -5.404 1.00 1.02 N ATOM 783 CA VAL A 50 3.140 4.488 -5.263 1.00 40.12 C ATOM 784 C VAL A 50 2.533 5.255 -6.453 1.00 35.22 C ATOM 785 O VAL A 50 2.935 6.384 -6.745 1.00 53.35 O ATOM 786 CB VAL A 50 2.759 5.213 -3.942 1.00 33.51 C ATOM 787 CG1 VAL A 50 1.241 5.332 -3.798 1.00 62.50 C ATOM 788 CG2 VAL A 50 3.367 4.494 -2.737 1.00 13.34 C ATOM 0 H VAL A 50 5.101 5.249 -5.356 1.00 1.02 H new ATOM 0 HA VAL A 50 2.734 3.477 -5.242 1.00 40.12 H new ATOM 0 HB VAL A 50 3.170 6.222 -3.980 1.00 33.51 H new ATOM 0 HG11 VAL A 50 1.003 5.843 -2.865 1.00 62.50 H new ATOM 0 HG12 VAL A 50 0.840 5.901 -4.636 1.00 62.50 H new ATOM 0 HG13 VAL A 50 0.797 4.336 -3.790 1.00 62.50 H new ATOM 0 HG21 VAL A 50 3.088 5.017 -1.822 1.00 13.34 H new ATOM 0 HG22 VAL A 50 2.994 3.471 -2.698 1.00 13.34 H new ATOM 0 HG23 VAL A 50 4.453 4.481 -2.831 1.00 13.34 H new ATOM 798 N LYS A 51 1.572 4.635 -7.145 1.00 60.43 N ATOM 799 CA LYS A 51 0.902 5.273 -8.291 1.00 63.05 C ATOM 800 C LYS A 51 -0.610 5.011 -8.286 1.00 72.31 C ATOM 801 O LYS A 51 -1.082 4.025 -7.726 1.00 51.00 O ATOM 802 CB LYS A 51 1.505 4.783 -9.618 1.00 1.32 C ATOM 803 CG LYS A 51 2.940 5.240 -9.847 1.00 42.51 C ATOM 804 CD LYS A 51 3.437 4.892 -11.244 1.00 3.12 C ATOM 805 CE LYS A 51 4.804 5.508 -11.520 1.00 33.45 C ATOM 806 NZ LYS A 51 4.775 6.989 -11.391 1.00 53.15 N ATOM 0 H LYS A 51 1.239 3.694 -6.935 1.00 60.43 H new ATOM 0 HA LYS A 51 1.063 6.347 -8.196 1.00 63.05 H new ATOM 0 HB2 LYS A 51 1.472 3.694 -9.641 1.00 1.32 H new ATOM 0 HB3 LYS A 51 0.885 5.138 -10.441 1.00 1.32 H new ATOM 0 HG2 LYS A 51 3.005 6.318 -9.698 1.00 42.51 H new ATOM 0 HG3 LYS A 51 3.590 4.776 -9.105 1.00 42.51 H new ATOM 0 HD2 LYS A 51 3.497 3.809 -11.351 1.00 3.12 H new ATOM 0 HD3 LYS A 51 2.721 5.247 -11.985 1.00 3.12 H new ATOM 0 HE2 LYS A 51 5.536 5.096 -10.825 1.00 33.45 H new ATOM 0 HE3 LYS A 51 5.130 5.236 -12.524 1.00 33.45 H new ATOM 0 HZ1 LYS A 51 5.596 7.396 -11.883 1.00 53.15 H new ATOM 0 HZ2 LYS A 51 3.900 7.357 -11.815 1.00 53.15 H new ATOM 0 HZ3 LYS A 51 4.809 7.251 -10.385 1.00 53.15 H new ATOM 820 N ASP A 52 -1.364 5.902 -8.928 1.00 73.05 N ATOM 821 CA ASP A 52 -2.818 5.764 -9.024 1.00 31.10 C ATOM 822 C ASP A 52 -3.226 4.937 -10.255 1.00 73.04 C ATOM 823 O ASP A 52 -2.543 4.939 -11.281 1.00 33.12 O ATOM 824 CB ASP A 52 -3.476 7.148 -9.089 1.00 23.53 C ATOM 825 CG ASP A 52 -3.118 8.022 -7.899 1.00 3.13 C ATOM 826 OD1 ASP A 52 -3.583 7.729 -6.782 1.00 53.34 O ATOM 827 OD2 ASP A 52 -2.385 9.020 -8.078 1.00 61.24 O ATOM 0 H ASP A 52 -0.991 6.731 -9.391 1.00 73.05 H new ATOM 0 HA ASP A 52 -3.161 5.238 -8.133 1.00 31.10 H new ATOM 0 HB2 ASP A 52 -3.170 7.649 -10.008 1.00 23.53 H new ATOM 0 HB3 ASP A 52 -4.559 7.030 -9.135 1.00 23.53 H new ATOM 832 N LEU A 53 -4.343 4.223 -10.140 1.00 33.11 N ATOM 833 CA LEU A 53 -4.914 3.481 -11.272 1.00 74.12 C ATOM 834 C LEU A 53 -5.819 4.384 -12.126 1.00 23.32 C ATOM 835 O LEU A 53 -6.342 3.961 -13.156 1.00 53.14 O ATOM 836 CB LEU A 53 -5.693 2.255 -10.772 1.00 1.22 C ATOM 837 CG LEU A 53 -4.839 1.176 -10.077 1.00 40.40 C ATOM 838 CD1 LEU A 53 -5.711 0.034 -9.564 1.00 20.45 C ATOM 839 CD2 LEU A 53 -3.766 0.645 -11.027 1.00 21.13 C ATOM 0 H LEU A 53 -4.875 4.140 -9.274 1.00 33.11 H new ATOM 0 HA LEU A 53 -4.092 3.139 -11.901 1.00 74.12 H new ATOM 0 HB2 LEU A 53 -6.462 2.591 -10.076 1.00 1.22 H new ATOM 0 HB3 LEU A 53 -6.206 1.800 -11.619 1.00 1.22 H new ATOM 0 HG LEU A 53 -4.346 1.637 -9.221 1.00 40.40 H new ATOM 0 HD11 LEU A 53 -5.083 -0.713 -9.078 1.00 20.45 H new ATOM 0 HD12 LEU A 53 -6.434 0.422 -8.847 1.00 20.45 H new ATOM 0 HD13 LEU A 53 -6.239 -0.424 -10.400 1.00 20.45 H new ATOM 0 HD21 LEU A 53 -3.174 -0.115 -10.518 1.00 21.13 H new ATOM 0 HD22 LEU A 53 -4.241 0.207 -11.905 1.00 21.13 H new ATOM 0 HD23 LEU A 53 -3.117 1.464 -11.336 1.00 21.13 H new ATOM 851 N LEU A 54 -6.005 5.628 -11.676 1.00 5.21 N ATOM 852 CA LEU A 54 -6.758 6.639 -12.433 1.00 51.13 C ATOM 853 C LEU A 54 -5.873 7.857 -12.750 1.00 0.54 C ATOM 854 O LEU A 54 -6.035 8.927 -12.157 1.00 75.23 O ATOM 855 CB LEU A 54 -8.006 7.092 -11.652 1.00 41.12 C ATOM 856 CG LEU A 54 -9.075 6.014 -11.417 1.00 23.40 C ATOM 857 CD1 LEU A 54 -10.251 6.587 -10.630 1.00 50.31 C ATOM 858 CD2 LEU A 54 -9.549 5.426 -12.744 1.00 32.11 C ATOM 0 H LEU A 54 -5.642 5.964 -10.784 1.00 5.21 H new ATOM 0 HA LEU A 54 -7.076 6.182 -13.370 1.00 51.13 H new ATOM 0 HB2 LEU A 54 -7.686 7.477 -10.684 1.00 41.12 H new ATOM 0 HB3 LEU A 54 -8.466 7.922 -12.188 1.00 41.12 H new ATOM 0 HG LEU A 54 -8.629 5.212 -10.830 1.00 23.40 H new ATOM 0 HD11 LEU A 54 -10.998 5.809 -10.473 1.00 50.31 H new ATOM 0 HD12 LEU A 54 -9.900 6.952 -9.665 1.00 50.31 H new ATOM 0 HD13 LEU A 54 -10.696 7.410 -11.189 1.00 50.31 H new ATOM 0 HD21 LEU A 54 -10.306 4.665 -12.555 1.00 32.11 H new ATOM 0 HD22 LEU A 54 -9.976 6.217 -13.361 1.00 32.11 H new ATOM 0 HD23 LEU A 54 -8.704 4.976 -13.265 1.00 32.11 H new ATOM 870 N GLU A 55 -4.918 7.673 -13.659 1.00 62.34 N ATOM 871 CA GLU A 55 -4.007 8.756 -14.073 1.00 43.25 C ATOM 872 C GLU A 55 -4.619 9.603 -15.207 1.00 74.42 C ATOM 873 O GLU A 55 -4.701 9.104 -16.357 1.00 37.40 O ATOM 874 CB GLU A 55 -2.652 8.173 -14.516 1.00 43.30 C ATOM 875 CG GLU A 55 -1.840 7.540 -13.383 1.00 20.41 C ATOM 876 CD GLU A 55 -1.273 8.564 -12.406 1.00 32.02 C ATOM 877 OE1 GLU A 55 -2.003 9.000 -11.495 1.00 61.15 O ATOM 878 OE2 GLU A 55 -0.088 8.939 -12.548 1.00 64.13 O ATOM 0 H GLU A 55 -4.749 6.783 -14.129 1.00 62.34 H new ATOM 0 HA GLU A 55 -3.851 9.408 -13.214 1.00 43.25 H new ATOM 0 HB2 GLU A 55 -2.827 7.422 -15.286 1.00 43.30 H new ATOM 0 HB3 GLU A 55 -2.060 8.966 -14.973 1.00 43.30 H new ATOM 0 HG2 GLU A 55 -2.473 6.839 -12.838 1.00 20.41 H new ATOM 0 HG3 GLU A 55 -1.020 6.963 -13.811 1.00 20.41 H new TER 885 GLU A 55