USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 470 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 31 HIS : no HE2:sc= 0 X(o=-0.053,f=0.33) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= -0.053 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -168:sc= 1.25 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0353 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 170:sc= 0 (180deg=-0.224) USER MOD Single : A 32 ASN :FLIP amide:sc= 0.102 F(o=-0.81,f=0.1) USER MOD Single : A 39 MET CE :methyl -108:sc= -0.0144 (180deg=-0.219) USER MOD Single : A 43 ASN : amide:sc= 0.917 K(o=0.92,f=-6.2!) USER MOD Single : A 46 THR OG1 : rot -164:sc= 1.03 USER MOD Single : A 49 GLN :FLIP amide:sc= 0 F(o=-1.6!,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ARG A 3 -8.329 -6.421 -6.550 1.00 0.00 N ATOM 33 CA ARG A 3 -6.961 -6.679 -6.136 1.00 0.00 C ATOM 34 C ARG A 3 -6.590 -5.920 -4.870 1.00 0.00 C ATOM 35 O ARG A 3 -5.483 -5.431 -4.710 1.00 0.00 O ATOM 36 CB ARG A 3 -6.087 -6.320 -7.345 1.00 0.00 C ATOM 37 CG ARG A 3 -6.532 -5.101 -8.194 1.00 0.00 C ATOM 38 CD ARG A 3 -6.883 -3.814 -7.404 1.00 0.00 C ATOM 39 NE ARG A 3 -8.301 -3.414 -7.525 1.00 0.00 N ATOM 40 CZ ARG A 3 -8.799 -2.794 -8.609 1.00 0.00 C ATOM 41 NH1 ARG A 3 -7.999 -2.411 -9.597 1.00 0.00 N ATOM 42 NH2 ARG A 3 -10.097 -2.545 -8.722 1.00 0.00 N ATOM 0 HA ARG A 3 -6.814 -7.723 -5.859 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.074 -6.133 -6.988 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.039 -7.190 -8.000 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.735 -4.865 -8.899 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.403 -5.391 -8.782 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.646 -3.968 -6.351 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.252 -2.998 -7.757 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.931 -3.618 -6.749 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.996 -2.586 -9.538 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.388 -1.941 -10.415 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.737 -2.825 -7.978 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.455 -2.073 -9.552 1.00 0.00 H new ATOM 56 N ARG A 4 -7.577 -5.595 -4.056 1.00 0.00 N ATOM 57 CA ARG A 4 -7.342 -4.741 -2.898 1.00 0.00 C ATOM 58 C ARG A 4 -6.618 -5.530 -1.824 1.00 0.00 C ATOM 59 O ARG A 4 -6.860 -6.724 -1.650 1.00 0.00 O ATOM 60 CB ARG A 4 -8.647 -4.139 -2.394 1.00 0.00 C ATOM 61 CG ARG A 4 -9.146 -3.119 -3.415 1.00 0.00 C ATOM 62 CD ARG A 4 -10.171 -2.187 -2.789 1.00 0.00 C ATOM 63 NE ARG A 4 -11.502 -2.813 -2.666 1.00 0.00 N ATOM 64 CZ ARG A 4 -12.531 -2.621 -3.496 1.00 0.00 C ATOM 65 NH1 ARG A 4 -12.379 -1.942 -4.628 1.00 0.00 N ATOM 66 NH2 ARG A 4 -13.721 -3.130 -3.202 1.00 0.00 N ATOM 0 H ARG A 4 -8.542 -5.904 -4.170 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.706 -3.904 -3.186 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.392 -4.921 -2.248 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.493 -3.660 -1.427 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.306 -2.539 -3.797 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.590 -3.636 -4.266 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.824 -1.881 -1.802 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.252 -1.283 -3.393 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.649 -3.446 -1.880 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.466 -1.559 -4.874 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.175 -1.804 -5.251 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.848 -3.666 -2.344 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.508 -2.985 -3.834 1.00 0.00 H new ATOM 80 N VAL A 5 -5.769 -4.843 -1.072 1.00 0.00 N ATOM 81 CA VAL A 5 -5.009 -5.443 0.009 1.00 0.00 C ATOM 82 C VAL A 5 -5.102 -4.528 1.224 1.00 0.00 C ATOM 83 O VAL A 5 -5.386 -3.331 1.110 1.00 0.00 O ATOM 84 CB VAL A 5 -3.563 -5.763 -0.431 1.00 0.00 C ATOM 85 CG1 VAL A 5 -3.538 -6.733 -1.624 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.761 -4.503 -0.779 1.00 0.00 C ATOM 0 H VAL A 5 -5.589 -3.847 -1.198 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.430 -6.409 0.287 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.089 -6.239 0.427 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.505 -6.936 -1.907 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.028 -7.666 -1.345 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.064 -6.286 -2.468 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.753 -4.786 -1.082 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.251 -3.974 -1.597 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.709 -3.852 0.094 1.00 0.00 H new ATOM 96 N ARG A 6 -4.901 -5.104 2.400 1.00 0.00 N ATOM 97 CA ARG A 6 -5.044 -4.482 3.704 1.00 0.00 C ATOM 98 C ARG A 6 -3.690 -4.599 4.365 1.00 0.00 C ATOM 99 O ARG A 6 -3.158 -5.702 4.424 1.00 0.00 O ATOM 100 CB ARG A 6 -6.142 -5.239 4.461 1.00 0.00 C ATOM 101 CG ARG A 6 -6.180 -4.957 5.965 1.00 0.00 C ATOM 102 CD ARG A 6 -7.606 -5.129 6.506 1.00 0.00 C ATOM 103 NE ARG A 6 -8.455 -3.985 6.132 1.00 0.00 N ATOM 104 CZ ARG A 6 -8.435 -2.781 6.719 1.00 0.00 C ATOM 105 NH1 ARG A 6 -7.707 -2.553 7.805 1.00 0.00 N ATOM 106 NH2 ARG A 6 -9.160 -1.792 6.211 1.00 0.00 N ATOM 0 H ARG A 6 -4.616 -6.081 2.471 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.336 -3.433 3.670 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.109 -4.979 4.030 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.001 -6.309 4.307 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.503 -5.634 6.486 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.830 -3.943 6.160 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.038 -6.050 6.115 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.578 -5.226 7.591 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.112 -4.121 5.363 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.147 -3.303 8.210 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.708 -1.628 8.234 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.728 -1.951 5.379 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.149 -0.873 6.653 1.00 0.00 H new ATOM 120 N ALA A 7 -3.102 -3.494 4.818 1.00 0.00 N ATOM 121 CA ALA A 7 -1.876 -3.629 5.585 1.00 0.00 C ATOM 122 C ALA A 7 -2.231 -4.122 6.987 1.00 0.00 C ATOM 123 O ALA A 7 -3.316 -3.855 7.524 1.00 0.00 O ATOM 124 CB ALA A 7 -1.013 -2.362 5.543 1.00 0.00 C ATOM 0 H ALA A 7 -3.437 -2.541 4.675 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.230 -4.379 5.129 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.109 -2.518 6.132 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.740 -2.142 4.511 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.576 -1.525 5.956 1.00 0.00 H new ATOM 130 N ILE A 8 -1.286 -4.841 7.581 1.00 0.00 N ATOM 131 CA ILE A 8 -1.395 -5.428 8.913 1.00 0.00 C ATOM 132 C ILE A 8 -0.255 -4.962 9.822 1.00 0.00 C ATOM 133 O ILE A 8 -0.198 -5.375 10.978 1.00 0.00 O ATOM 134 CB ILE A 8 -1.533 -6.968 8.856 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.302 -7.713 8.291 1.00 0.00 C ATOM 136 CG2 ILE A 8 -2.842 -7.364 8.157 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.337 -7.988 6.786 1.00 0.00 C ATOM 0 H ILE A 8 -0.391 -5.039 7.134 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.318 -5.063 9.363 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.577 -7.306 9.891 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.590 -7.129 8.516 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.201 -8.663 8.815 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.923 -8.451 8.125 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.688 -6.953 8.708 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.845 -6.970 7.141 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.571 -8.514 6.491 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.205 -8.602 6.548 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.402 -7.044 6.245 1.00 0.00 H new ATOM 149 N LEU A 9 0.620 -4.076 9.349 1.00 0.00 N ATOM 150 CA LEU A 9 1.720 -3.472 10.093 1.00 0.00 C ATOM 151 C LEU A 9 1.834 -2.011 9.647 1.00 0.00 C ATOM 152 O LEU A 9 1.309 -1.656 8.589 1.00 0.00 O ATOM 153 CB LEU A 9 3.017 -4.256 9.788 1.00 0.00 C ATOM 154 CG LEU A 9 3.235 -5.497 10.680 1.00 0.00 C ATOM 155 CD1 LEU A 9 3.980 -6.611 9.939 1.00 0.00 C ATOM 156 CD2 LEU A 9 4.024 -5.141 11.943 1.00 0.00 C ATOM 0 H LEU A 9 0.577 -3.744 8.386 1.00 0.00 H new ATOM 0 HA LEU A 9 1.548 -3.507 11.169 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.000 -4.572 8.745 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.869 -3.586 9.904 1.00 0.00 H new ATOM 0 HG LEU A 9 2.242 -5.854 10.953 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.112 -7.465 10.603 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.403 -6.916 9.066 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.956 -6.246 9.619 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.161 -6.036 12.551 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.998 -4.740 11.663 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.475 -4.394 12.516 1.00 0.00 H new ATOM 168 N PRO A 10 2.459 -1.149 10.461 1.00 0.00 N ATOM 169 CA PRO A 10 2.741 0.231 10.109 1.00 0.00 C ATOM 170 C PRO A 10 4.040 0.337 9.298 1.00 0.00 C ATOM 171 O PRO A 10 4.810 -0.624 9.184 1.00 0.00 O ATOM 172 CB PRO A 10 2.864 0.924 11.464 1.00 0.00 C ATOM 173 CG PRO A 10 3.543 -0.139 12.325 1.00 0.00 C ATOM 174 CD PRO A 10 2.954 -1.440 11.798 1.00 0.00 C ATOM 0 HA PRO A 10 1.973 0.679 9.478 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.460 1.835 11.400 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.890 1.207 11.864 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.627 -0.114 12.215 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.326 0.002 13.384 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.708 -2.226 11.771 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.149 -1.792 12.443 1.00 0.00 H new ATOM 182 N TYR A 11 4.299 1.523 8.750 1.00 0.00 N ATOM 183 CA TYR A 11 5.494 1.832 7.988 1.00 0.00 C ATOM 184 C TYR A 11 5.844 3.310 8.121 1.00 0.00 C ATOM 185 O TYR A 11 4.989 4.158 8.402 1.00 0.00 O ATOM 186 CB TYR A 11 5.249 1.484 6.516 1.00 0.00 C ATOM 187 CG TYR A 11 6.510 1.294 5.702 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.216 0.087 5.835 1.00 0.00 C ATOM 189 CD2 TYR A 11 6.962 2.275 4.800 1.00 0.00 C ATOM 190 CE1 TYR A 11 8.302 -0.204 4.996 1.00 0.00 C ATOM 191 CE2 TYR A 11 8.066 2.003 3.972 1.00 0.00 C ATOM 192 CZ TYR A 11 8.716 0.749 4.040 1.00 0.00 C ATOM 193 OH TYR A 11 9.715 0.451 3.173 1.00 0.00 O ATOM 0 H TYR A 11 3.661 2.314 8.830 1.00 0.00 H new ATOM 0 HA TYR A 11 6.329 1.246 8.373 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.657 0.571 6.465 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.654 2.276 6.062 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.920 -0.625 6.591 1.00 0.00 H new ATOM 0 HD2 TYR A 11 6.464 3.232 4.744 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.817 -1.149 5.081 1.00 0.00 H new ATOM 0 HE2 TYR A 11 8.419 2.755 3.282 1.00 0.00 H new ATOM 0 HH TYR A 11 9.874 1.216 2.582 1.00 0.00 H new ATOM 203 N THR A 12 7.097 3.625 7.817 1.00 0.00 N ATOM 204 CA THR A 12 7.638 4.962 7.719 1.00 0.00 C ATOM 205 C THR A 12 8.405 4.976 6.403 1.00 0.00 C ATOM 206 O THR A 12 9.421 4.296 6.279 1.00 0.00 O ATOM 207 CB THR A 12 8.504 5.249 8.956 1.00 0.00 C ATOM 208 OG1 THR A 12 7.652 5.447 10.068 1.00 0.00 O ATOM 209 CG2 THR A 12 9.366 6.497 8.772 1.00 0.00 C ATOM 0 H THR A 12 7.797 2.909 7.622 1.00 0.00 H new ATOM 0 HA THR A 12 6.887 5.752 7.710 1.00 0.00 H new ATOM 0 HB THR A 12 9.168 4.399 9.110 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.192 5.630 10.865 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.962 6.663 9.669 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.028 6.359 7.917 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.724 7.360 8.598 1.00 0.00 H new ATOM 217 N LYS A 13 7.892 5.699 5.406 1.00 0.00 N ATOM 218 CA LYS A 13 8.594 5.893 4.144 1.00 0.00 C ATOM 219 C LYS A 13 9.873 6.703 4.357 1.00 0.00 C ATOM 220 O LYS A 13 9.978 7.416 5.363 1.00 0.00 O ATOM 221 CB LYS A 13 7.673 6.583 3.123 1.00 0.00 C ATOM 222 CG LYS A 13 7.319 8.054 3.420 1.00 0.00 C ATOM 223 CD LYS A 13 6.686 8.745 2.200 1.00 0.00 C ATOM 224 CE LYS A 13 7.172 10.182 1.987 1.00 0.00 C ATOM 225 NZ LYS A 13 6.514 11.152 2.885 1.00 0.00 N ATOM 0 H LYS A 13 6.984 6.162 5.453 1.00 0.00 H new ATOM 0 HA LYS A 13 8.876 4.917 3.749 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.149 6.535 2.143 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.746 6.013 3.056 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.629 8.099 4.262 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.219 8.592 3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.906 8.160 1.307 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.602 8.751 2.318 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.250 10.222 2.145 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.990 10.472 0.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.882 12.106 2.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.487 11.138 2.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.708 10.896 3.874 1.00 0.00 H new ATOM 239 N VAL A 14 10.771 6.721 3.379 1.00 0.00 N ATOM 240 CA VAL A 14 11.645 7.869 3.178 1.00 0.00 C ATOM 241 C VAL A 14 10.828 8.905 2.385 1.00 0.00 C ATOM 242 O VAL A 14 9.944 8.547 1.610 1.00 0.00 O ATOM 243 CB VAL A 14 12.942 7.457 2.438 1.00 0.00 C ATOM 244 CG1 VAL A 14 14.079 8.438 2.749 1.00 0.00 C ATOM 245 CG2 VAL A 14 13.453 6.061 2.829 1.00 0.00 C ATOM 0 H VAL A 14 10.912 5.958 2.717 1.00 0.00 H new ATOM 0 HA VAL A 14 11.971 8.292 4.128 1.00 0.00 H new ATOM 0 HB VAL A 14 12.675 7.460 1.381 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.980 8.130 2.219 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.794 9.440 2.427 1.00 0.00 H new ATOM 0 HG13 VAL A 14 14.272 8.443 3.822 1.00 0.00 H new ATOM 0 HG21 VAL A 14 14.364 5.838 2.273 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.666 6.038 3.898 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.693 5.316 2.594 1.00 0.00 H new ATOM 255 N PRO A 15 11.058 10.204 2.604 1.00 0.00 N ATOM 256 CA PRO A 15 10.715 11.250 1.655 1.00 0.00 C ATOM 257 C PRO A 15 11.679 11.247 0.467 1.00 0.00 C ATOM 258 O PRO A 15 12.670 10.512 0.455 1.00 0.00 O ATOM 259 CB PRO A 15 10.816 12.543 2.463 1.00 0.00 C ATOM 260 CG PRO A 15 11.877 12.228 3.515 1.00 0.00 C ATOM 261 CD PRO A 15 11.656 10.758 3.799 1.00 0.00 C ATOM 0 HA PRO A 15 9.723 11.117 1.224 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.110 13.385 1.837 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.862 12.805 2.921 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.883 12.419 3.142 1.00 0.00 H new ATOM 0 HG3 PRO A 15 11.748 12.835 4.411 1.00 0.00 H new ATOM 0 HD2 PRO A 15 12.598 10.260 4.030 1.00 0.00 H new ATOM 0 HD3 PRO A 15 11.003 10.621 4.661 1.00 0.00 H new ATOM 269 N ASP A 16 11.415 12.128 -0.498 1.00 0.00 N ATOM 270 CA ASP A 16 12.203 12.335 -1.715 1.00 0.00 C ATOM 271 C ASP A 16 12.155 11.125 -2.667 1.00 0.00 C ATOM 272 O ASP A 16 12.961 10.973 -3.592 1.00 0.00 O ATOM 273 CB ASP A 16 13.613 12.827 -1.362 1.00 0.00 C ATOM 274 CG ASP A 16 14.378 13.243 -2.614 1.00 0.00 C ATOM 275 OD1 ASP A 16 13.797 13.951 -3.471 1.00 0.00 O ATOM 276 OD2 ASP A 16 15.532 12.782 -2.770 1.00 0.00 O ATOM 0 H ASP A 16 10.606 12.748 -0.451 1.00 0.00 H new ATOM 0 HA ASP A 16 11.743 13.133 -2.298 1.00 0.00 H new ATOM 0 HB2 ASP A 16 13.546 13.671 -0.676 1.00 0.00 H new ATOM 0 HB3 ASP A 16 14.158 12.038 -0.844 1.00 0.00 H new ATOM 281 N THR A 17 11.169 10.256 -2.459 1.00 0.00 N ATOM 282 CA THR A 17 10.912 9.047 -3.219 1.00 0.00 C ATOM 283 C THR A 17 9.413 8.944 -3.517 1.00 0.00 C ATOM 284 O THR A 17 8.581 9.703 -2.997 1.00 0.00 O ATOM 285 CB THR A 17 11.415 7.832 -2.414 1.00 0.00 C ATOM 286 OG1 THR A 17 10.823 7.865 -1.139 1.00 0.00 O ATOM 287 CG2 THR A 17 12.933 7.834 -2.253 1.00 0.00 C ATOM 0 H THR A 17 10.490 10.390 -1.709 1.00 0.00 H new ATOM 0 HA THR A 17 11.443 9.072 -4.171 1.00 0.00 H new ATOM 0 HB THR A 17 11.140 6.929 -2.959 1.00 0.00 H new ATOM 0 HG1 THR A 17 11.272 7.220 -0.553 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.239 6.959 -1.679 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.403 7.806 -3.236 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.242 8.738 -1.729 1.00 0.00 H new ATOM 295 N ASP A 18 9.065 7.971 -4.354 1.00 0.00 N ATOM 296 CA ASP A 18 7.697 7.662 -4.755 1.00 0.00 C ATOM 297 C ASP A 18 6.919 6.966 -3.623 1.00 0.00 C ATOM 298 O ASP A 18 5.738 6.662 -3.788 1.00 0.00 O ATOM 299 CB ASP A 18 7.715 6.746 -5.991 1.00 0.00 C ATOM 300 CG ASP A 18 8.262 7.382 -7.271 1.00 0.00 C ATOM 301 OD1 ASP A 18 9.434 7.822 -7.271 1.00 0.00 O ATOM 302 OD2 ASP A 18 7.604 7.295 -8.333 1.00 0.00 O ATOM 0 H ASP A 18 9.753 7.354 -4.787 1.00 0.00 H new ATOM 0 HA ASP A 18 7.197 8.602 -4.988 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.312 5.864 -5.760 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.699 6.402 -6.182 1.00 0.00 H new ATOM 307 N GLU A 19 7.556 6.667 -2.488 1.00 0.00 N ATOM 308 CA GLU A 19 6.969 5.953 -1.356 1.00 0.00 C ATOM 309 C GLU A 19 5.805 6.736 -0.720 1.00 0.00 C ATOM 310 O GLU A 19 5.711 7.963 -0.848 1.00 0.00 O ATOM 311 CB GLU A 19 8.045 5.734 -0.283 1.00 0.00 C ATOM 312 CG GLU A 19 9.252 4.859 -0.640 1.00 0.00 C ATOM 313 CD GLU A 19 10.331 4.993 0.448 1.00 0.00 C ATOM 314 OE1 GLU A 19 10.149 4.490 1.583 1.00 0.00 O ATOM 315 OE2 GLU A 19 11.341 5.688 0.198 1.00 0.00 O ATOM 0 H GLU A 19 8.530 6.926 -2.328 1.00 0.00 H new ATOM 0 HA GLU A 19 6.584 5.005 -1.730 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.420 6.712 0.018 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.561 5.295 0.590 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.943 3.818 -0.733 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.657 5.159 -1.606 1.00 0.00 H new ATOM 322 N ILE A 20 4.983 6.030 0.065 1.00 0.00 N ATOM 323 CA ILE A 20 3.990 6.560 1.004 1.00 0.00 C ATOM 324 C ILE A 20 4.076 5.745 2.303 1.00 0.00 C ATOM 325 O ILE A 20 4.329 4.539 2.251 1.00 0.00 O ATOM 326 CB ILE A 20 2.572 6.522 0.394 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.211 5.154 -0.229 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.431 7.654 -0.636 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.709 4.999 -0.466 1.00 0.00 C ATOM 0 H ILE A 20 4.995 5.010 0.060 1.00 0.00 H new ATOM 0 HA ILE A 20 4.201 7.607 1.221 1.00 0.00 H new ATOM 0 HB ILE A 20 1.861 6.670 1.207 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.739 5.038 -1.175 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.556 4.356 0.428 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.431 7.630 -1.069 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.591 8.614 -0.146 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.171 7.522 -1.425 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.509 4.021 -0.905 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.180 5.086 0.483 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.366 5.779 -1.146 1.00 0.00 H new ATOM 341 N SER A 21 3.922 6.353 3.481 1.00 0.00 N ATOM 342 CA SER A 21 3.798 5.617 4.736 1.00 0.00 C ATOM 343 C SER A 21 2.337 5.247 5.004 1.00 0.00 C ATOM 344 O SER A 21 1.426 5.688 4.302 1.00 0.00 O ATOM 345 CB SER A 21 4.414 6.411 5.895 1.00 0.00 C ATOM 346 OG SER A 21 4.365 7.817 5.743 1.00 0.00 O ATOM 0 H SER A 21 3.880 7.366 3.589 1.00 0.00 H new ATOM 0 HA SER A 21 4.357 4.685 4.651 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.898 6.141 6.816 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.455 6.108 6.012 1.00 0.00 H new ATOM 0 HG SER A 21 4.775 8.245 6.523 1.00 0.00 H new ATOM 352 N PHE A 22 2.116 4.420 6.027 1.00 0.00 N ATOM 353 CA PHE A 22 0.811 3.964 6.491 1.00 0.00 C ATOM 354 C PHE A 22 0.977 3.419 7.903 1.00 0.00 C ATOM 355 O PHE A 22 2.092 3.165 8.346 1.00 0.00 O ATOM 356 CB PHE A 22 0.261 2.866 5.566 1.00 0.00 C ATOM 357 CG PHE A 22 1.246 1.760 5.222 1.00 0.00 C ATOM 358 CD1 PHE A 22 2.082 1.901 4.095 1.00 0.00 C ATOM 359 CD2 PHE A 22 1.294 0.571 5.977 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.927 0.850 3.705 1.00 0.00 C ATOM 361 CE2 PHE A 22 2.147 -0.478 5.587 1.00 0.00 C ATOM 362 CZ PHE A 22 2.950 -0.346 4.440 1.00 0.00 C ATOM 0 H PHE A 22 2.881 4.033 6.579 1.00 0.00 H new ATOM 0 HA PHE A 22 0.105 4.794 6.483 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.613 2.419 6.039 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.079 3.329 4.640 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.072 2.821 3.530 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.675 0.465 6.856 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.561 0.962 2.838 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.185 -1.386 6.170 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.583 -1.163 4.125 1.00 0.00 H new ATOM 372 N LEU A 23 -0.135 3.193 8.594 1.00 0.00 N ATOM 373 CA LEU A 23 -0.199 2.636 9.944 1.00 0.00 C ATOM 374 C LEU A 23 -0.986 1.331 9.853 1.00 0.00 C ATOM 375 O LEU A 23 -1.719 1.157 8.877 1.00 0.00 O ATOM 376 CB LEU A 23 -0.940 3.621 10.849 1.00 0.00 C ATOM 377 CG LEU A 23 -0.217 4.966 11.069 1.00 0.00 C ATOM 378 CD1 LEU A 23 -1.235 6.110 10.979 1.00 0.00 C ATOM 379 CD2 LEU A 23 0.509 4.966 12.417 1.00 0.00 C ATOM 0 H LEU A 23 -1.058 3.402 8.213 1.00 0.00 H new ATOM 0 HA LEU A 23 0.796 2.459 10.351 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.922 3.818 10.420 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.104 3.150 11.818 1.00 0.00 H new ATOM 0 HG LEU A 23 0.535 5.110 10.293 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.727 7.062 11.134 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.703 6.104 9.994 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.000 5.978 11.745 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.014 5.921 12.558 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.213 4.816 13.219 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.244 4.161 12.435 1.00 0.00 H new ATOM 391 N LYS A 24 -0.898 0.427 10.838 1.00 0.00 N ATOM 392 CA LYS A 24 -1.708 -0.794 10.853 1.00 0.00 C ATOM 393 C LYS A 24 -3.197 -0.439 10.861 1.00 0.00 C ATOM 394 O LYS A 24 -3.653 0.266 11.762 1.00 0.00 O ATOM 395 CB LYS A 24 -1.358 -1.658 12.077 1.00 0.00 C ATOM 396 CG LYS A 24 -2.201 -2.946 12.115 1.00 0.00 C ATOM 397 CD LYS A 24 -1.776 -3.870 13.262 1.00 0.00 C ATOM 398 CE LYS A 24 -2.366 -5.284 13.148 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.835 -5.337 13.291 1.00 0.00 N ATOM 0 H LYS A 24 -0.271 0.521 11.637 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.489 -1.368 9.952 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.299 -1.915 12.052 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.525 -1.085 12.989 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.254 -2.688 12.227 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.101 -3.474 11.167 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.688 -3.937 13.282 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.086 -3.429 14.209 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.090 -5.704 12.181 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.914 -5.917 13.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.157 -6.322 13.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.107 -4.966 14.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.277 -4.760 12.547 1.00 0.00 H new ATOM 413 N GLY A 25 -3.955 -0.985 9.913 1.00 0.00 N ATOM 414 CA GLY A 25 -5.380 -0.761 9.765 1.00 0.00 C ATOM 415 C GLY A 25 -5.666 0.226 8.648 1.00 0.00 C ATOM 416 O GLY A 25 -6.376 1.203 8.885 1.00 0.00 O ATOM 0 H GLY A 25 -3.576 -1.615 9.206 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.880 -1.707 9.555 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.791 -0.384 10.701 1.00 0.00 H new ATOM 420 N ASP A 26 -5.122 -0.008 7.458 1.00 0.00 N ATOM 421 CA ASP A 26 -5.333 0.781 6.249 1.00 0.00 C ATOM 422 C ASP A 26 -5.488 -0.188 5.072 1.00 0.00 C ATOM 423 O ASP A 26 -5.140 -1.371 5.202 1.00 0.00 O ATOM 424 CB ASP A 26 -4.151 1.770 6.090 1.00 0.00 C ATOM 425 CG ASP A 26 -4.565 3.174 5.646 1.00 0.00 C ATOM 426 OD1 ASP A 26 -5.753 3.413 5.355 1.00 0.00 O ATOM 427 OD2 ASP A 26 -3.716 4.088 5.808 1.00 0.00 O ATOM 0 H ASP A 26 -4.490 -0.793 7.303 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.241 1.383 6.296 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.622 1.843 7.040 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.447 1.364 5.364 1.00 0.00 H new ATOM 432 N MET A 27 -6.052 0.274 3.956 1.00 0.00 N ATOM 433 CA MET A 27 -6.303 -0.534 2.768 1.00 0.00 C ATOM 434 C MET A 27 -5.971 0.254 1.510 1.00 0.00 C ATOM 435 O MET A 27 -6.339 1.423 1.365 1.00 0.00 O ATOM 436 CB MET A 27 -7.768 -0.965 2.694 1.00 0.00 C ATOM 437 CG MET A 27 -8.012 -2.402 3.138 1.00 0.00 C ATOM 438 SD MET A 27 -9.764 -2.897 3.164 1.00 0.00 S ATOM 439 CE MET A 27 -10.132 -2.877 1.380 1.00 0.00 C ATOM 0 H MET A 27 -6.353 1.243 3.853 1.00 0.00 H new ATOM 0 HA MET A 27 -5.668 -1.417 2.836 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.365 -0.297 3.315 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.120 -0.847 1.669 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.468 -3.072 2.472 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.595 -2.536 4.136 1.00 0.00 H new ATOM 0 HE1 MET A 27 -11.110 -3.326 1.205 1.00 0.00 H new ATOM 0 HE2 MET A 27 -10.136 -1.848 1.021 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.371 -3.445 0.845 1.00 0.00 H new ATOM 449 N PHE A 28 -5.370 -0.462 0.570 1.00 0.00 N ATOM 450 CA PHE A 28 -4.845 0.043 -0.683 1.00 0.00 C ATOM 451 C PHE A 28 -5.625 -0.549 -1.849 1.00 0.00 C ATOM 452 O PHE A 28 -6.381 -1.520 -1.710 1.00 0.00 O ATOM 453 CB PHE A 28 -3.361 -0.333 -0.803 1.00 0.00 C ATOM 454 CG PHE A 28 -2.501 0.144 0.342 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.136 1.502 0.424 1.00 0.00 C ATOM 456 CD2 PHE A 28 -2.066 -0.770 1.319 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.328 1.945 1.484 1.00 0.00 C ATOM 458 CE2 PHE A 28 -1.262 -0.326 2.379 1.00 0.00 C ATOM 459 CZ PHE A 28 -0.899 1.027 2.456 1.00 0.00 C ATOM 0 H PHE A 28 -5.230 -1.467 0.671 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.947 1.128 -0.706 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.279 -1.417 -0.876 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.968 0.080 -1.732 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.476 2.201 -0.326 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.350 -1.810 1.253 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.039 2.983 1.551 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.924 -1.022 3.132 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.281 1.367 3.274 1.00 0.00 H new ATOM 469 N ILE A 29 -5.382 0.013 -3.026 1.00 0.00 N ATOM 470 CA ILE A 29 -5.880 -0.470 -4.298 1.00 0.00 C ATOM 471 C ILE A 29 -4.651 -0.733 -5.158 1.00 0.00 C ATOM 472 O ILE A 29 -3.800 0.148 -5.274 1.00 0.00 O ATOM 473 CB ILE A 29 -6.895 0.533 -4.895 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.288 1.905 -5.268 1.00 0.00 C ATOM 475 CG2 ILE A 29 -8.044 0.728 -3.888 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.276 2.840 -5.961 1.00 0.00 C ATOM 0 H ILE A 29 -4.809 0.852 -3.119 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.447 -1.397 -4.215 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.250 0.104 -5.832 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.917 2.387 -4.364 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.429 1.748 -5.921 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.769 1.433 -4.295 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.533 -0.229 -3.704 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.645 1.118 -2.952 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.782 3.783 -6.194 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.629 2.378 -6.883 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.124 3.027 -5.302 1.00 0.00 H new ATOM 488 N VAL A 30 -4.518 -1.940 -5.714 1.00 0.00 N ATOM 489 CA VAL A 30 -3.432 -2.179 -6.672 1.00 0.00 C ATOM 490 C VAL A 30 -3.683 -1.263 -7.874 1.00 0.00 C ATOM 491 O VAL A 30 -4.803 -1.226 -8.398 1.00 0.00 O ATOM 492 CB VAL A 30 -3.330 -3.666 -7.076 1.00 0.00 C ATOM 493 CG1 VAL A 30 -2.353 -3.912 -8.237 1.00 0.00 C ATOM 494 CG2 VAL A 30 -2.900 -4.544 -5.901 1.00 0.00 C ATOM 0 H VAL A 30 -5.122 -2.740 -5.528 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.468 -1.946 -6.219 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.335 -3.936 -7.401 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.328 -4.976 -8.472 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.682 -3.355 -9.114 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.355 -3.580 -7.950 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.840 -5.583 -6.226 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.923 -4.219 -5.542 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.630 -4.457 -5.096 1.00 0.00 H new ATOM 504 N HIS A 31 -2.657 -0.524 -8.293 1.00 0.00 N ATOM 505 CA HIS A 31 -2.689 0.350 -9.457 1.00 0.00 C ATOM 506 C HIS A 31 -1.654 -0.105 -10.480 1.00 0.00 C ATOM 507 O HIS A 31 -1.979 -0.185 -11.668 1.00 0.00 O ATOM 508 CB HIS A 31 -2.457 1.809 -9.036 1.00 0.00 C ATOM 509 CG HIS A 31 -3.702 2.644 -9.120 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.395 2.937 -10.271 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.329 3.269 -8.081 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.448 3.697 -9.926 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.451 3.920 -8.601 1.00 0.00 N ATOM 0 H HIS A 31 -1.756 -0.519 -7.816 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.673 0.291 -9.922 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.078 1.832 -8.014 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.687 2.248 -9.671 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.154 2.633 -11.214 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.016 3.262 -7.047 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.188 4.075 -10.616 1.00 0.00 H new ATOM 521 N ASN A 32 -0.438 -0.424 -10.034 1.00 0.00 N ATOM 522 CA ASN A 32 0.586 -1.080 -10.837 1.00 0.00 C ATOM 523 C ASN A 32 1.283 -2.095 -9.957 1.00 0.00 C ATOM 524 O ASN A 32 1.153 -2.081 -8.731 1.00 0.00 O ATOM 525 CB ASN A 32 1.635 -0.093 -11.373 1.00 0.00 C ATOM 526 CG ASN A 32 2.162 -0.464 -12.751 1.00 0.00 C ATOM 527 OD1 ASN A 32 3.210 -1.261 -12.842 1.00 0.00 O flip ATOM 528 ND2 ASN A 32 1.635 -0.003 -13.763 1.00 0.00 N flip ATOM 0 H ASN A 32 -0.134 -0.227 -9.080 1.00 0.00 H new ATOM 0 HA ASN A 32 0.103 -1.543 -11.697 1.00 0.00 H new ATOM 0 HB2 ASN A 32 1.197 0.904 -11.416 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.469 -0.045 -10.673 1.00 0.00 H new ATOM 0 HD21 ASN A 32 0.825 0.612 -13.681 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.008 -0.236 -14.683 1.00 0.00 H new ATOM 535 N GLU A 33 2.097 -2.911 -10.594 1.00 0.00 N ATOM 536 CA GLU A 33 2.815 -4.018 -9.981 1.00 0.00 C ATOM 537 C GLU A 33 4.272 -3.930 -10.432 1.00 0.00 C ATOM 538 O GLU A 33 4.536 -3.560 -11.580 1.00 0.00 O ATOM 539 CB GLU A 33 2.137 -5.344 -10.369 1.00 0.00 C ATOM 540 CG GLU A 33 0.701 -5.428 -9.813 1.00 0.00 C ATOM 541 CD GLU A 33 0.017 -6.769 -10.097 1.00 0.00 C ATOM 542 OE1 GLU A 33 0.612 -7.815 -9.759 1.00 0.00 O ATOM 543 OE2 GLU A 33 -1.117 -6.802 -10.633 1.00 0.00 O ATOM 0 H GLU A 33 2.286 -2.821 -11.592 1.00 0.00 H new ATOM 0 HA GLU A 33 2.793 -3.970 -8.892 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.114 -5.438 -11.455 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.725 -6.179 -9.989 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.726 -5.262 -8.736 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.104 -4.625 -10.246 1.00 0.00 H new ATOM 550 N LEU A 34 5.204 -4.172 -9.514 1.00 0.00 N ATOM 551 CA LEU A 34 6.656 -4.075 -9.712 1.00 0.00 C ATOM 552 C LEU A 34 7.317 -5.419 -9.364 1.00 0.00 C ATOM 553 O LEU A 34 6.613 -6.374 -9.033 1.00 0.00 O ATOM 554 CB LEU A 34 7.205 -2.897 -8.890 1.00 0.00 C ATOM 555 CG LEU A 34 6.602 -1.540 -9.314 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.561 -0.571 -8.138 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.386 -0.923 -10.471 1.00 0.00 C ATOM 0 H LEU A 34 4.960 -4.455 -8.565 1.00 0.00 H new ATOM 0 HA LEU A 34 6.891 -3.872 -10.757 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.996 -3.068 -7.834 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.289 -2.858 -8.999 1.00 0.00 H new ATOM 0 HG LEU A 34 5.582 -1.727 -9.650 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.132 0.377 -8.463 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.949 -0.992 -7.341 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.573 -0.404 -7.769 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.937 0.031 -10.747 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.420 -0.763 -10.165 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.361 -1.597 -11.328 1.00 0.00 H new ATOM 569 N GLU A 35 8.642 -5.545 -9.510 1.00 0.00 N ATOM 570 CA GLU A 35 9.326 -6.852 -9.571 1.00 0.00 C ATOM 571 C GLU A 35 10.370 -7.028 -8.470 1.00 0.00 C ATOM 572 O GLU A 35 11.192 -7.944 -8.468 1.00 0.00 O ATOM 573 CB GLU A 35 9.939 -7.045 -10.969 1.00 0.00 C ATOM 574 CG GLU A 35 8.874 -7.214 -12.060 1.00 0.00 C ATOM 575 CD GLU A 35 9.420 -6.929 -13.458 1.00 0.00 C ATOM 576 OE1 GLU A 35 10.525 -7.396 -13.827 1.00 0.00 O ATOM 577 OE2 GLU A 35 8.719 -6.241 -14.238 1.00 0.00 O ATOM 0 H GLU A 35 9.273 -4.748 -9.589 1.00 0.00 H new ATOM 0 HA GLU A 35 8.581 -7.628 -9.395 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.567 -6.187 -11.208 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.587 -7.921 -10.960 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.482 -8.231 -12.027 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.039 -6.544 -11.856 1.00 0.00 H new ATOM 584 N ASP A 36 10.294 -6.155 -7.484 1.00 0.00 N ATOM 585 CA ASP A 36 11.219 -5.981 -6.375 1.00 0.00 C ATOM 586 C ASP A 36 10.480 -5.968 -5.033 1.00 0.00 C ATOM 587 O ASP A 36 11.020 -5.503 -4.032 1.00 0.00 O ATOM 588 CB ASP A 36 12.124 -4.757 -6.625 1.00 0.00 C ATOM 589 CG ASP A 36 11.409 -3.406 -6.751 1.00 0.00 C ATOM 590 OD1 ASP A 36 10.163 -3.346 -6.714 1.00 0.00 O ATOM 591 OD2 ASP A 36 12.127 -2.380 -6.927 1.00 0.00 O ATOM 0 H ASP A 36 9.520 -5.493 -7.432 1.00 0.00 H new ATOM 0 HA ASP A 36 11.888 -6.839 -6.314 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.844 -4.690 -5.809 1.00 0.00 H new ATOM 0 HB3 ASP A 36 12.693 -4.931 -7.538 1.00 0.00 H new ATOM 596 N GLY A 37 9.256 -6.512 -5.004 1.00 0.00 N ATOM 597 CA GLY A 37 8.441 -6.679 -3.803 1.00 0.00 C ATOM 598 C GLY A 37 7.495 -5.505 -3.558 1.00 0.00 C ATOM 599 O GLY A 37 6.887 -5.418 -2.489 1.00 0.00 O ATOM 0 H GLY A 37 8.795 -6.858 -5.846 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.859 -7.596 -3.890 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.096 -6.798 -2.940 1.00 0.00 H new ATOM 603 N TRP A 38 7.379 -4.589 -4.518 1.00 0.00 N ATOM 604 CA TRP A 38 6.631 -3.352 -4.384 1.00 0.00 C ATOM 605 C TRP A 38 5.417 -3.343 -5.314 1.00 0.00 C ATOM 606 O TRP A 38 5.339 -4.092 -6.292 1.00 0.00 O ATOM 607 CB TRP A 38 7.587 -2.186 -4.658 1.00 0.00 C ATOM 608 CG TRP A 38 8.631 -1.959 -3.602 1.00 0.00 C ATOM 609 CD1 TRP A 38 9.869 -2.499 -3.528 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.523 -1.105 -2.437 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.533 -2.017 -2.412 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.740 -1.138 -1.700 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.498 -0.282 -1.959 1.00 0.00 C ATOM 614 CZ2 TRP A 38 9.926 -0.356 -0.548 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.649 0.477 -0.793 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.870 0.460 -0.094 1.00 0.00 C ATOM 0 H TRP A 38 7.817 -4.695 -5.433 1.00 0.00 H new ATOM 0 HA TRP A 38 6.234 -3.254 -3.374 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.087 -2.362 -5.610 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.001 -1.274 -4.770 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.280 -3.203 -4.236 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.484 -2.277 -2.150 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.567 -0.231 -2.503 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.866 -0.380 -0.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.827 1.076 -0.429 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.998 1.070 0.788 1.00 0.00 H new ATOM 627 N MET A 39 4.465 -2.455 -5.032 1.00 0.00 N ATOM 628 CA MET A 39 3.296 -2.180 -5.858 1.00 0.00 C ATOM 629 C MET A 39 3.074 -0.677 -5.865 1.00 0.00 C ATOM 630 O MET A 39 3.240 -0.024 -4.830 1.00 0.00 O ATOM 631 CB MET A 39 2.047 -2.848 -5.268 1.00 0.00 C ATOM 632 CG MET A 39 2.052 -4.372 -5.401 1.00 0.00 C ATOM 633 SD MET A 39 0.904 -5.188 -4.268 1.00 0.00 S ATOM 634 CE MET A 39 1.985 -5.293 -2.813 1.00 0.00 C ATOM 0 H MET A 39 4.491 -1.885 -4.186 1.00 0.00 H new ATOM 0 HA MET A 39 3.464 -2.568 -6.863 1.00 0.00 H new ATOM 0 HB2 MET A 39 1.966 -2.583 -4.214 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.162 -2.450 -5.765 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.795 -4.642 -6.425 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.060 -4.743 -5.217 1.00 0.00 H new ATOM 0 HE1 MET A 39 2.291 -6.328 -2.661 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.868 -4.673 -2.970 1.00 0.00 H new ATOM 0 HE3 MET A 39 1.446 -4.941 -1.933 1.00 0.00 H new ATOM 644 N TRP A 40 2.643 -0.142 -7.009 1.00 0.00 N ATOM 645 CA TRP A 40 2.016 1.181 -7.019 1.00 0.00 C ATOM 646 C TRP A 40 0.575 1.070 -6.538 1.00 0.00 C ATOM 647 O TRP A 40 -0.168 0.201 -7.009 1.00 0.00 O ATOM 648 CB TRP A 40 2.005 1.821 -8.407 1.00 0.00 C ATOM 649 CG TRP A 40 1.756 3.296 -8.351 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.565 3.933 -8.258 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.763 4.331 -8.235 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.778 5.290 -8.107 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.125 5.591 -8.053 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.166 4.295 -8.232 1.00 0.00 C ATOM 655 CZ2 TRP A 40 2.861 6.774 -7.868 1.00 0.00 C ATOM 656 CZ3 TRP A 40 4.912 5.465 -8.042 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.267 6.703 -7.860 1.00 0.00 C ATOM 0 H TRP A 40 2.714 -0.592 -7.922 1.00 0.00 H new ATOM 0 HA TRP A 40 2.610 1.812 -6.357 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.960 1.634 -8.898 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.235 1.348 -9.017 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.402 3.454 -8.296 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.033 5.984 -8.043 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.676 3.354 -8.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.357 7.720 -7.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 5.991 5.417 -8.035 1.00 0.00 H new ATOM 0 HH2 TRP A 40 4.851 7.599 -7.714 1.00 0.00 H new ATOM 668 N VAL A 41 0.148 1.987 -5.674 1.00 0.00 N ATOM 669 CA VAL A 41 -1.200 2.025 -5.120 1.00 0.00 C ATOM 670 C VAL A 41 -1.707 3.463 -5.011 1.00 0.00 C ATOM 671 O VAL A 41 -0.965 4.421 -5.247 1.00 0.00 O ATOM 672 CB VAL A 41 -1.212 1.316 -3.747 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.766 -0.150 -3.828 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.347 2.031 -2.699 1.00 0.00 C ATOM 0 H VAL A 41 0.744 2.741 -5.333 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.877 1.497 -5.791 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.255 1.353 -3.434 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.795 -0.595 -2.833 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.436 -0.698 -4.490 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.251 -0.200 -4.218 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.395 1.487 -1.756 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.686 2.069 -3.044 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.718 3.045 -2.552 1.00 0.00 H new ATOM 684 N THR A 42 -2.960 3.600 -4.576 1.00 0.00 N ATOM 685 CA THR A 42 -3.436 4.784 -3.876 1.00 0.00 C ATOM 686 C THR A 42 -3.806 4.329 -2.465 1.00 0.00 C ATOM 687 O THR A 42 -4.349 3.227 -2.287 1.00 0.00 O ATOM 688 CB THR A 42 -4.629 5.423 -4.612 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.355 5.563 -5.993 1.00 0.00 O ATOM 690 CG2 THR A 42 -4.945 6.804 -4.035 1.00 0.00 C ATOM 0 H THR A 42 -3.676 2.884 -4.703 1.00 0.00 H new ATOM 0 HA THR A 42 -2.670 5.558 -3.837 1.00 0.00 H new ATOM 0 HB THR A 42 -5.486 4.763 -4.476 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.127 5.969 -6.440 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.791 7.237 -4.570 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.194 6.708 -2.978 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.076 7.452 -4.146 1.00 0.00 H new ATOM 698 N ASN A 43 -3.509 5.158 -1.465 1.00 0.00 N ATOM 699 CA ASN A 43 -3.974 4.999 -0.104 1.00 0.00 C ATOM 700 C ASN A 43 -5.256 5.798 0.077 1.00 0.00 C ATOM 701 O ASN A 43 -5.242 7.032 0.075 1.00 0.00 O ATOM 702 CB ASN A 43 -2.933 5.461 0.924 1.00 0.00 C ATOM 703 CG ASN A 43 -3.358 4.993 2.322 1.00 0.00 C ATOM 704 OD1 ASN A 43 -4.434 4.422 2.489 1.00 0.00 O ATOM 705 ND2 ASN A 43 -2.556 5.152 3.355 1.00 0.00 N ATOM 0 H ASN A 43 -2.920 5.981 -1.592 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.152 3.937 0.068 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.953 5.054 0.674 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.842 6.547 0.904 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.832 4.804 4.273 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.659 5.623 3.237 1.00 0.00 H new ATOM 712 N LEU A 44 -6.368 5.097 0.277 1.00 0.00 N ATOM 713 CA LEU A 44 -7.676 5.718 0.459 1.00 0.00 C ATOM 714 C LEU A 44 -7.810 6.415 1.826 1.00 0.00 C ATOM 715 O LEU A 44 -8.898 6.878 2.168 1.00 0.00 O ATOM 716 CB LEU A 44 -8.800 4.693 0.243 1.00 0.00 C ATOM 717 CG LEU A 44 -8.667 3.787 -0.994 1.00 0.00 C ATOM 718 CD1 LEU A 44 -9.960 2.984 -1.147 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.399 4.537 -2.302 1.00 0.00 C ATOM 0 H LEU A 44 -6.387 4.078 0.318 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.771 6.497 -0.298 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.859 4.058 1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.745 5.231 0.173 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.798 3.152 -0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.884 2.335 -2.020 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.119 2.377 -0.256 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.800 3.667 -1.275 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.319 3.823 -3.121 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.219 5.227 -2.500 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.467 5.096 -2.216 1.00 0.00 H new ATOM 731 N ARG A 45 -6.741 6.486 2.632 1.00 0.00 N ATOM 732 CA ARG A 45 -6.645 7.420 3.753 1.00 0.00 C ATOM 733 C ARG A 45 -6.778 8.864 3.254 1.00 0.00 C ATOM 734 O ARG A 45 -7.416 9.660 3.945 1.00 0.00 O ATOM 735 CB ARG A 45 -5.291 7.219 4.463 1.00 0.00 C ATOM 736 CG ARG A 45 -5.062 8.114 5.701 1.00 0.00 C ATOM 737 CD ARG A 45 -5.389 7.513 7.064 1.00 0.00 C ATOM 738 NE ARG A 45 -4.596 6.310 7.309 1.00 0.00 N ATOM 739 CZ ARG A 45 -4.334 5.751 8.490 1.00 0.00 C ATOM 740 NH1 ARG A 45 -4.731 6.298 9.630 1.00 0.00 N ATOM 741 NH2 ARG A 45 -3.704 4.592 8.518 1.00 0.00 N ATOM 0 H ARG A 45 -5.918 5.894 2.521 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.454 7.228 4.457 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.209 6.176 4.768 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.491 7.405 3.746 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -4.016 8.419 5.708 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.657 9.019 5.579 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -5.194 8.247 7.846 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.450 7.270 7.113 1.00 0.00 H new ATOM 0 HE ARG A 45 -4.201 5.849 6.489 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -5.254 7.174 9.621 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -4.513 5.843 10.517 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.427 4.141 7.646 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.494 4.147 9.412 1.00 0.00 H new ATOM 755 N THR A 46 -6.149 9.213 2.132 1.00 0.00 N ATOM 756 CA THR A 46 -5.877 10.605 1.770 1.00 0.00 C ATOM 757 C THR A 46 -5.905 10.857 0.258 1.00 0.00 C ATOM 758 O THR A 46 -5.976 12.023 -0.135 1.00 0.00 O ATOM 759 CB THR A 46 -4.498 11.004 2.340 1.00 0.00 C ATOM 760 OG1 THR A 46 -3.589 9.930 2.210 1.00 0.00 O ATOM 761 CG2 THR A 46 -4.551 11.359 3.826 1.00 0.00 C ATOM 0 H THR A 46 -5.813 8.537 1.446 1.00 0.00 H new ATOM 0 HA THR A 46 -6.673 11.215 2.197 1.00 0.00 H new ATOM 0 HB THR A 46 -4.182 11.879 1.771 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.816 10.084 2.792 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.553 11.631 4.171 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.228 12.200 3.975 1.00 0.00 H new ATOM 0 HG23 THR A 46 -4.909 10.500 4.393 1.00 0.00 H new ATOM 769 N ASP A 47 -5.894 9.815 -0.579 1.00 0.00 N ATOM 770 CA ASP A 47 -5.553 9.844 -2.012 1.00 0.00 C ATOM 771 C ASP A 47 -4.043 9.982 -2.234 1.00 0.00 C ATOM 772 O ASP A 47 -3.598 10.332 -3.326 1.00 0.00 O ATOM 773 CB ASP A 47 -6.346 10.895 -2.812 1.00 0.00 C ATOM 774 CG ASP A 47 -6.465 10.520 -4.292 1.00 0.00 C ATOM 775 OD1 ASP A 47 -7.313 9.646 -4.579 1.00 0.00 O ATOM 776 OD2 ASP A 47 -5.810 11.143 -5.161 1.00 0.00 O ATOM 0 H ASP A 47 -6.135 8.876 -0.262 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.860 8.876 -2.409 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.343 11.000 -2.384 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.856 11.865 -2.722 1.00 0.00 H new ATOM 781 N GLU A 48 -3.222 9.723 -1.217 1.00 0.00 N ATOM 782 CA GLU A 48 -1.782 9.584 -1.396 1.00 0.00 C ATOM 783 C GLU A 48 -1.510 8.419 -2.347 1.00 0.00 C ATOM 784 O GLU A 48 -1.824 7.274 -2.018 1.00 0.00 O ATOM 785 CB GLU A 48 -1.115 9.325 -0.043 1.00 0.00 C ATOM 786 CG GLU A 48 -0.837 10.619 0.722 1.00 0.00 C ATOM 787 CD GLU A 48 -0.491 10.301 2.177 1.00 0.00 C ATOM 788 OE1 GLU A 48 0.457 9.529 2.443 1.00 0.00 O ATOM 789 OE2 GLU A 48 -1.213 10.788 3.081 1.00 0.00 O ATOM 0 H GLU A 48 -3.536 9.605 -0.254 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.372 10.501 -1.818 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.756 8.680 0.558 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.179 8.789 -0.198 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.014 11.159 0.253 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.710 11.270 0.681 1.00 0.00 H new ATOM 796 N GLN A 49 -0.969 8.687 -3.534 1.00 0.00 N ATOM 797 CA GLN A 49 -0.434 7.651 -4.400 1.00 0.00 C ATOM 798 C GLN A 49 1.034 7.431 -4.094 1.00 0.00 C ATOM 799 O GLN A 49 1.745 8.372 -3.733 1.00 0.00 O ATOM 800 CB GLN A 49 -0.560 8.068 -5.873 1.00 0.00 C ATOM 801 CG GLN A 49 -1.971 7.850 -6.421 1.00 0.00 C ATOM 802 CD GLN A 49 -2.751 9.131 -6.691 1.00 0.00 C ATOM 803 OE1 GLN A 49 -3.939 9.245 -6.132 1.00 0.00 O flip ATOM 804 NE2 GLN A 49 -2.346 9.962 -7.502 1.00 0.00 N flip ATOM 0 H GLN A 49 -0.892 9.629 -3.918 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.999 6.736 -4.225 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.292 9.120 -5.974 1.00 0.00 H new ATOM 0 HB3 GLN A 49 0.151 7.499 -6.471 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.903 7.279 -7.347 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.532 7.241 -5.712 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -1.423 9.856 -7.923 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.933 10.758 -7.753 1.00 0.00 H new ATOM 813 N GLY A 50 1.501 6.208 -4.325 1.00 0.00 N ATOM 814 CA GLY A 50 2.903 5.892 -4.191 1.00 0.00 C ATOM 815 C GLY A 50 3.133 4.407 -4.017 1.00 0.00 C ATOM 816 O GLY A 50 2.245 3.583 -4.252 1.00 0.00 O ATOM 0 H GLY A 50 0.918 5.420 -4.607 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.440 6.241 -5.073 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.315 6.426 -3.335 1.00 0.00 H new ATOM 820 N LEU A 51 4.362 4.079 -3.630 1.00 0.00 N ATOM 821 CA LEU A 51 4.838 2.714 -3.477 1.00 0.00 C ATOM 822 C LEU A 51 4.576 2.211 -2.061 1.00 0.00 C ATOM 823 O LEU A 51 4.785 2.945 -1.087 1.00 0.00 O ATOM 824 CB LEU A 51 6.340 2.650 -3.809 1.00 0.00 C ATOM 825 CG LEU A 51 6.660 3.052 -5.256 1.00 0.00 C ATOM 826 CD1 LEU A 51 8.168 3.031 -5.510 1.00 0.00 C ATOM 827 CD2 LEU A 51 5.992 2.112 -6.257 1.00 0.00 C ATOM 0 H LEU A 51 5.072 4.777 -3.409 1.00 0.00 H new ATOM 0 HA LEU A 51 4.296 2.068 -4.168 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.884 3.305 -3.129 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.701 1.637 -3.632 1.00 0.00 H new ATOM 0 HG LEU A 51 6.274 4.062 -5.393 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.367 3.320 -6.542 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.660 3.732 -4.836 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.553 2.027 -5.333 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.239 2.425 -7.271 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.348 1.095 -6.094 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.911 2.144 -6.121 1.00 0.00 H new ATOM 839 N ILE A 52 4.190 0.939 -1.957 1.00 0.00 N ATOM 840 CA ILE A 52 4.087 0.145 -0.727 1.00 0.00 C ATOM 841 C ILE A 52 4.666 -1.254 -0.982 1.00 0.00 C ATOM 842 O ILE A 52 4.641 -1.725 -2.125 1.00 0.00 O ATOM 843 CB ILE A 52 2.626 0.043 -0.236 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.740 -0.738 -1.229 1.00 0.00 C ATOM 845 CG2 ILE A 52 2.019 1.430 0.033 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.428 -2.161 -0.759 1.00 0.00 C ATOM 0 H ILE A 52 3.923 0.399 -2.780 1.00 0.00 H new ATOM 0 HA ILE A 52 4.657 0.643 0.057 1.00 0.00 H new ATOM 0 HB ILE A 52 2.654 -0.509 0.704 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.805 -0.197 -1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.240 -0.782 -2.197 1.00 0.00 H new ATOM 0 HG21 ILE A 52 0.991 1.317 0.377 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.603 1.941 0.798 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.032 2.017 -0.885 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.802 -2.659 -1.499 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.358 -2.716 -0.638 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.902 -2.122 0.195 1.00 0.00 H new ATOM 858 N VAL A 53 5.160 -1.908 0.069 1.00 0.00 N ATOM 859 CA VAL A 53 5.815 -3.207 -0.019 1.00 0.00 C ATOM 860 C VAL A 53 4.822 -4.331 0.308 1.00 0.00 C ATOM 861 O VAL A 53 3.952 -4.174 1.179 1.00 0.00 O ATOM 862 CB VAL A 53 7.075 -3.173 0.878 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.757 -3.237 2.382 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.081 -4.272 0.513 1.00 0.00 C ATOM 0 H VAL A 53 5.114 -1.542 1.020 1.00 0.00 H new ATOM 0 HA VAL A 53 6.150 -3.422 -1.034 1.00 0.00 H new ATOM 0 HB VAL A 53 7.530 -2.202 0.679 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.686 -3.209 2.952 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.136 -2.385 2.659 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.224 -4.162 2.602 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.947 -4.205 1.171 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.611 -5.249 0.629 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.400 -4.144 -0.521 1.00 0.00 H new ATOM 874 N GLU A 54 4.967 -5.483 -0.338 1.00 0.00 N ATOM 875 CA GLU A 54 4.145 -6.679 -0.137 1.00 0.00 C ATOM 876 C GLU A 54 4.336 -7.314 1.249 1.00 0.00 C ATOM 877 O GLU A 54 3.518 -8.110 1.713 1.00 0.00 O ATOM 878 CB GLU A 54 4.463 -7.702 -1.232 1.00 0.00 C ATOM 879 CG GLU A 54 5.872 -8.311 -1.115 1.00 0.00 C ATOM 880 CD GLU A 54 6.258 -9.172 -2.320 1.00 0.00 C ATOM 881 OE1 GLU A 54 5.568 -9.119 -3.362 1.00 0.00 O ATOM 882 OE2 GLU A 54 7.282 -9.883 -2.209 1.00 0.00 O ATOM 0 H GLU A 54 5.689 -5.618 -1.046 1.00 0.00 H new ATOM 0 HA GLU A 54 3.101 -6.370 -0.196 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.725 -8.504 -1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 54 4.363 -7.223 -2.206 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.600 -7.508 -1.002 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.925 -8.918 -0.211 1.00 0.00 H new ATOM 889 N ASP A 55 5.431 -6.953 1.915 1.00 0.00 N ATOM 890 CA ASP A 55 5.926 -7.540 3.158 1.00 0.00 C ATOM 891 C ASP A 55 4.929 -7.369 4.316 1.00 0.00 C ATOM 892 O ASP A 55 5.000 -8.080 5.316 1.00 0.00 O ATOM 893 CB ASP A 55 7.273 -6.861 3.455 1.00 0.00 C ATOM 894 CG ASP A 55 8.188 -7.592 4.431 1.00 0.00 C ATOM 895 OD1 ASP A 55 7.875 -7.740 5.630 1.00 0.00 O ATOM 896 OD2 ASP A 55 9.339 -7.891 4.021 1.00 0.00 O ATOM 0 H ASP A 55 6.031 -6.199 1.582 1.00 0.00 H new ATOM 0 HA ASP A 55 6.051 -8.617 3.050 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.808 -6.732 2.514 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.076 -5.864 3.849 1.00 0.00 H new ATOM 901 N LEU A 56 3.978 -6.436 4.179 1.00 0.00 N ATOM 902 CA LEU A 56 3.167 -5.889 5.262 1.00 0.00 C ATOM 903 C LEU A 56 1.665 -5.896 4.940 1.00 0.00 C ATOM 904 O LEU A 56 0.913 -5.233 5.661 1.00 0.00 O ATOM 905 CB LEU A 56 3.652 -4.456 5.579 1.00 0.00 C ATOM 906 CG LEU A 56 5.155 -4.316 5.893 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.522 -2.849 6.099 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.616 -5.088 7.133 1.00 0.00 C ATOM 0 H LEU A 56 3.747 -6.029 3.273 1.00 0.00 H new ATOM 0 HA LEU A 56 3.294 -6.529 6.135 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.415 -3.815 4.730 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.085 -4.080 6.430 1.00 0.00 H new ATOM 0 HG LEU A 56 5.661 -4.744 5.028 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.586 -2.768 6.320 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.295 -2.287 5.193 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.947 -2.443 6.931 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.685 -4.934 7.281 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.074 -4.729 8.008 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.418 -6.151 6.994 1.00 0.00 H new ATOM 920 N VAL A 57 1.215 -6.595 3.887 1.00 0.00 N ATOM 921 CA VAL A 57 -0.173 -6.574 3.407 1.00 0.00 C ATOM 922 C VAL A 57 -0.766 -7.977 3.227 1.00 0.00 C ATOM 923 O VAL A 57 -0.047 -8.946 2.967 1.00 0.00 O ATOM 924 CB VAL A 57 -0.296 -5.745 2.108 1.00 0.00 C ATOM 925 CG1 VAL A 57 -0.175 -4.235 2.352 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.731 -6.131 1.040 1.00 0.00 C ATOM 0 H VAL A 57 1.819 -7.203 3.335 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.763 -6.090 4.185 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.296 -5.981 1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.269 -3.705 1.404 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.966 -3.911 3.029 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.796 -4.015 2.796 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.587 -5.510 0.156 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.737 -5.979 1.431 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.601 -7.179 0.772 1.00 0.00 H new ATOM 936 N GLU A 58 -2.095 -8.075 3.316 1.00 0.00 N ATOM 937 CA GLU A 58 -2.898 -9.270 3.099 1.00 0.00 C ATOM 938 C GLU A 58 -4.014 -8.980 2.107 1.00 0.00 C ATOM 939 O GLU A 58 -4.582 -7.888 2.022 1.00 0.00 O ATOM 940 CB GLU A 58 -3.475 -9.782 4.439 1.00 0.00 C ATOM 941 CG GLU A 58 -4.546 -8.844 5.041 1.00 0.00 C ATOM 942 CD GLU A 58 -5.106 -9.272 6.400 1.00 0.00 C ATOM 943 OE1 GLU A 58 -4.831 -10.392 6.885 1.00 0.00 O ATOM 944 OE2 GLU A 58 -5.878 -8.472 6.992 1.00 0.00 O ATOM 0 H GLU A 58 -2.670 -7.268 3.557 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.261 -10.050 2.682 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.911 -10.769 4.285 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.662 -9.901 5.155 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.116 -7.847 5.142 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.373 -8.765 4.335 1.00 0.00 H new ATOM 951 N GLU A 59 -4.342 -10.033 1.386 1.00 0.00 N ATOM 952 CA GLU A 59 -5.369 -10.174 0.405 1.00 0.00 C ATOM 953 C GLU A 59 -6.742 -10.015 1.049 1.00 0.00 C ATOM 954 O GLU A 59 -7.260 -10.936 1.690 1.00 0.00 O ATOM 955 CB GLU A 59 -5.130 -11.567 -0.199 1.00 0.00 C ATOM 956 CG GLU A 59 -5.057 -11.510 -1.711 1.00 0.00 C ATOM 957 CD GLU A 59 -6.430 -11.862 -2.276 1.00 0.00 C ATOM 958 OE1 GLU A 59 -7.353 -11.014 -2.215 1.00 0.00 O ATOM 959 OE2 GLU A 59 -6.664 -13.036 -2.644 1.00 0.00 O ATOM 0 H GLU A 59 -3.827 -10.906 1.497 1.00 0.00 H new ATOM 0 HA GLU A 59 -5.341 -9.411 -0.373 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.203 -11.982 0.196 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.934 -12.239 0.103 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.757 -10.515 -2.038 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.305 -12.207 -2.080 1.00 0.00 H new ATOM 966 N VAL A 60 -7.364 -8.851 0.882 1.00 0.00 N ATOM 967 CA VAL A 60 -8.714 -8.607 1.362 1.00 0.00 C ATOM 968 C VAL A 60 -9.687 -8.482 0.201 1.00 0.00 C ATOM 969 O VAL A 60 -9.485 -7.755 -0.773 1.00 0.00 O ATOM 970 CB VAL A 60 -8.723 -7.438 2.347 1.00 0.00 C ATOM 971 CG1 VAL A 60 -8.562 -6.067 1.680 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.976 -7.417 3.217 1.00 0.00 C ATOM 0 H VAL A 60 -6.942 -8.052 0.409 1.00 0.00 H new ATOM 0 HA VAL A 60 -9.072 -9.465 1.931 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.849 -7.614 2.974 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.578 -5.288 2.442 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.613 -6.032 1.145 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.380 -5.905 0.978 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.932 -6.567 3.898 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.858 -7.328 2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -10.035 -8.341 3.792 1.00 0.00 H new