USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 375 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 35 HIS : no HD1:sc= -0.418 K(o=-7.4,f=-19!) USER MOD Set 1.2: A 40 GLN :FLIP amide:sc= -5.46! C(o=-9.7!,f=-7.4!) USER MOD Set 1.3: A 42 GLN :FLIP amide:sc= -1.51 F(o=-17!,f=-7.4) USER MOD Set 2.1: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 32 TYR OH : rot 30:sc= -0.445 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0239 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -135:sc= -0.0404 (180deg=-0.288) USER MOD Single : A 14 THR OG1 : rot 51:sc= 0.286 USER MOD Single : A 20 ASN :FLIP amide:sc= -9.23! C(o=-11!,f=-9.2!) USER MOD Single : A 22 LYS NZ :NH3+ 141:sc= 1.21 (180deg=-0.238) USER MOD Single : A 23 THR OG1 : rot -173:sc= 1.18 USER MOD Single : A 33 TYR OH : rot 82:sc= 0.446 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.912 USER MOD Single : A 41 THR OG1 : rot -85:sc= 1.17 USER MOD Single : A 47 THR OG1 : rot -73:sc= 0.295 USER MOD Single : A 50 SER OG : rot 180:sc= 0.00593 USER MOD Single : A 56 SER OG : rot -75:sc= 0.308 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 15.908 10.984 -4.463 1.00 6.56 N ATOM 2 CA GLY A 9 14.536 11.531 -4.379 1.00 6.19 C ATOM 3 C GLY A 9 13.656 10.714 -3.462 1.00 5.50 C ATOM 4 O GLY A 9 14.093 9.703 -2.906 1.00 5.40 O ATOM 0 HA2 GLY A 9 14.577 12.560 -4.020 1.00 6.19 H new ATOM 0 HA3 GLY A 9 14.095 11.558 -5.375 1.00 6.19 H new ATOM 10 N SER A 10 12.413 11.138 -3.312 1.00 5.28 N ATOM 11 CA SER A 10 11.465 10.455 -2.445 1.00 4.80 C ATOM 12 C SER A 10 10.670 9.408 -3.223 1.00 4.20 C ATOM 13 O SER A 10 9.438 9.408 -3.203 1.00 4.18 O ATOM 14 CB SER A 10 10.521 11.481 -1.804 1.00 5.19 C ATOM 15 OG SER A 10 10.083 12.429 -2.769 1.00 5.53 O ATOM 0 H SER A 10 12.033 11.959 -3.783 1.00 5.28 H new ATOM 0 HA SER A 10 12.018 9.938 -1.660 1.00 4.80 H new ATOM 0 HB2 SER A 10 9.661 10.971 -1.371 1.00 5.19 H new ATOM 0 HB3 SER A 10 11.032 11.993 -0.989 1.00 5.19 H new ATOM 0 HG SER A 10 9.481 13.074 -2.344 1.00 5.53 H new ATOM 21 N LYS A 11 11.371 8.518 -3.918 1.00 3.89 N ATOM 22 CA LYS A 11 10.699 7.458 -4.652 1.00 3.44 C ATOM 23 C LYS A 11 10.668 6.187 -3.811 1.00 2.92 C ATOM 24 O LYS A 11 11.710 5.625 -3.469 1.00 2.99 O ATOM 25 CB LYS A 11 11.401 7.212 -5.993 1.00 3.70 C ATOM 26 CG LYS A 11 11.464 8.454 -6.868 1.00 4.22 C ATOM 27 CD LYS A 11 12.100 8.179 -8.221 1.00 4.66 C ATOM 28 CE LYS A 11 12.181 9.453 -9.051 1.00 5.31 C ATOM 29 NZ LYS A 11 12.777 9.222 -10.391 1.00 5.84 N ATOM 0 H LYS A 11 12.389 8.510 -3.987 1.00 3.89 H new ATOM 0 HA LYS A 11 9.673 7.761 -4.860 1.00 3.44 H new ATOM 0 HB2 LYS A 11 12.414 6.854 -5.806 1.00 3.70 H new ATOM 0 HB3 LYS A 11 10.878 6.422 -6.531 1.00 3.70 H new ATOM 0 HG2 LYS A 11 10.456 8.842 -7.016 1.00 4.22 H new ATOM 0 HG3 LYS A 11 12.032 9.229 -6.353 1.00 4.22 H new ATOM 0 HD2 LYS A 11 13.099 7.767 -8.081 1.00 4.66 H new ATOM 0 HD3 LYS A 11 11.518 7.428 -8.755 1.00 4.66 H new ATOM 0 HE2 LYS A 11 11.181 9.870 -9.169 1.00 5.31 H new ATOM 0 HE3 LYS A 11 12.775 10.194 -8.516 1.00 5.31 H new ATOM 0 HZ1 LYS A 11 12.810 10.119 -10.916 1.00 5.84 H new ATOM 0 HZ2 LYS A 11 13.742 8.849 -10.282 1.00 5.84 H new ATOM 0 HZ3 LYS A 11 12.198 8.535 -10.915 1.00 5.84 H new ATOM 43 N PRO A 12 9.460 5.717 -3.490 1.00 2.61 N ATOM 44 CA PRO A 12 9.234 4.588 -2.582 1.00 2.24 C ATOM 45 C PRO A 12 9.505 3.217 -3.189 1.00 1.99 C ATOM 46 O PRO A 12 9.568 3.054 -4.407 1.00 2.18 O ATOM 47 CB PRO A 12 7.773 4.764 -2.238 1.00 2.29 C ATOM 48 CG PRO A 12 7.213 5.227 -3.496 1.00 2.48 C ATOM 49 CD PRO A 12 8.174 6.271 -3.953 1.00 2.84 C ATOM 0 HA PRO A 12 9.917 4.602 -1.732 1.00 2.24 H new ATOM 0 HB2 PRO A 12 7.317 3.830 -1.909 1.00 2.29 H new ATOM 0 HB3 PRO A 12 7.628 5.489 -1.437 1.00 2.29 H new ATOM 0 HG2 PRO A 12 7.130 4.416 -4.219 1.00 2.48 H new ATOM 0 HG3 PRO A 12 6.212 5.637 -3.361 1.00 2.48 H new ATOM 0 HD2 PRO A 12 8.151 6.403 -5.035 1.00 2.84 H new ATOM 0 HD3 PRO A 12 7.964 7.244 -3.508 1.00 2.84 H new ATOM 57 N LYS A 13 9.694 2.243 -2.310 1.00 1.96 N ATOM 58 CA LYS A 13 9.922 0.864 -2.695 1.00 2.02 C ATOM 59 C LYS A 13 8.937 -0.044 -1.967 1.00 1.82 C ATOM 60 O LYS A 13 8.315 0.366 -0.992 1.00 1.71 O ATOM 61 CB LYS A 13 11.361 0.442 -2.387 1.00 2.45 C ATOM 62 CG LYS A 13 12.413 1.258 -3.122 1.00 2.63 C ATOM 63 CD LYS A 13 12.283 1.111 -4.630 1.00 3.03 C ATOM 64 CE LYS A 13 13.286 1.985 -5.373 1.00 3.46 C ATOM 65 NZ LYS A 13 13.117 3.432 -5.062 1.00 3.80 N ATOM 0 H LYS A 13 9.693 2.393 -1.301 1.00 1.96 H new ATOM 0 HA LYS A 13 9.766 0.773 -3.770 1.00 2.02 H new ATOM 0 HB2 LYS A 13 11.533 0.528 -1.314 1.00 2.45 H new ATOM 0 HB3 LYS A 13 11.484 -0.610 -2.646 1.00 2.45 H new ATOM 0 HG2 LYS A 13 12.316 2.309 -2.849 1.00 2.63 H new ATOM 0 HG3 LYS A 13 13.407 0.938 -2.809 1.00 2.63 H new ATOM 0 HD2 LYS A 13 12.434 0.068 -4.908 1.00 3.03 H new ATOM 0 HD3 LYS A 13 11.271 1.379 -4.935 1.00 3.03 H new ATOM 0 HE2 LYS A 13 14.298 1.675 -5.111 1.00 3.46 H new ATOM 0 HE3 LYS A 13 13.173 1.831 -6.446 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 13.159 3.984 -5.943 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 12.197 3.583 -4.602 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 13.878 3.741 -4.424 1.00 3.80 H new ATOM 79 N THR A 14 8.794 -1.264 -2.448 1.00 2.04 N ATOM 80 CA THR A 14 7.837 -2.207 -1.883 1.00 1.99 C ATOM 81 C THR A 14 8.491 -2.990 -0.754 1.00 1.71 C ATOM 82 O THR A 14 8.981 -4.106 -0.942 1.00 1.89 O ATOM 83 CB THR A 14 7.278 -3.171 -2.955 1.00 2.44 C ATOM 84 OG1 THR A 14 8.347 -3.801 -3.682 1.00 2.91 O ATOM 85 CG2 THR A 14 6.377 -2.429 -3.928 1.00 2.87 C ATOM 0 H THR A 14 9.331 -1.631 -3.234 1.00 2.04 H new ATOM 0 HA THR A 14 6.995 -1.637 -1.489 1.00 1.99 H new ATOM 0 HB THR A 14 6.696 -3.936 -2.441 1.00 2.44 H new ATOM 0 HG1 THR A 14 8.987 -4.190 -3.050 1.00 2.91 H new ATOM 0 HG21 THR A 14 5.995 -3.126 -4.674 1.00 2.87 H new ATOM 0 HG22 THR A 14 5.543 -1.985 -3.385 1.00 2.87 H new ATOM 0 HG23 THR A 14 6.946 -1.643 -4.424 1.00 2.87 H new ATOM 93 N ILE A 15 8.503 -2.382 0.417 1.00 1.40 N ATOM 94 CA ILE A 15 9.267 -2.867 1.536 1.00 1.21 C ATOM 95 C ILE A 15 8.346 -3.485 2.564 1.00 1.04 C ATOM 96 O ILE A 15 7.576 -2.789 3.225 1.00 1.10 O ATOM 97 CB ILE A 15 10.044 -1.695 2.148 1.00 1.26 C ATOM 98 CG1 ILE A 15 10.484 -0.766 1.014 1.00 1.45 C ATOM 99 CG2 ILE A 15 11.237 -2.200 2.950 1.00 1.42 C ATOM 100 CD1 ILE A 15 11.230 0.466 1.475 1.00 1.64 C ATOM 0 H ILE A 15 7.976 -1.531 0.614 1.00 1.40 H new ATOM 0 HA ILE A 15 9.967 -3.633 1.203 1.00 1.21 H new ATOM 0 HB ILE A 15 9.408 -1.144 2.840 1.00 1.26 H new ATOM 0 HG12 ILE A 15 11.119 -1.325 0.327 1.00 1.45 H new ATOM 0 HG13 ILE A 15 9.603 -0.455 0.452 1.00 1.45 H new ATOM 0 HG21 ILE A 15 11.774 -1.352 3.375 1.00 1.42 H new ATOM 0 HG22 ILE A 15 10.887 -2.848 3.753 1.00 1.42 H new ATOM 0 HG23 ILE A 15 11.904 -2.761 2.296 1.00 1.42 H new ATOM 0 HD11 ILE A 15 11.505 1.070 0.610 1.00 1.64 H new ATOM 0 HD12 ILE A 15 10.592 1.051 2.137 1.00 1.64 H new ATOM 0 HD13 ILE A 15 12.131 0.167 2.010 1.00 1.64 H new ATOM 112 N VAL A 16 8.420 -4.794 2.694 1.00 0.99 N ATOM 113 CA VAL A 16 7.518 -5.501 3.571 1.00 0.91 C ATOM 114 C VAL A 16 8.177 -5.804 4.905 1.00 0.81 C ATOM 115 O VAL A 16 9.082 -6.633 4.988 1.00 0.90 O ATOM 116 CB VAL A 16 7.033 -6.825 2.935 1.00 1.08 C ATOM 117 CG1 VAL A 16 6.094 -7.581 3.864 1.00 1.44 C ATOM 118 CG2 VAL A 16 6.364 -6.557 1.601 1.00 1.52 C ATOM 0 H VAL A 16 9.093 -5.385 2.205 1.00 0.99 H new ATOM 0 HA VAL A 16 6.659 -4.849 3.733 1.00 0.91 H new ATOM 0 HB VAL A 16 7.907 -7.454 2.769 1.00 1.08 H new ATOM 0 HG11 VAL A 16 5.774 -8.506 3.384 1.00 1.44 H new ATOM 0 HG12 VAL A 16 6.613 -7.816 4.793 1.00 1.44 H new ATOM 0 HG13 VAL A 16 5.222 -6.964 4.081 1.00 1.44 H new ATOM 0 HG21 VAL A 16 6.028 -7.499 1.167 1.00 1.52 H new ATOM 0 HG22 VAL A 16 5.507 -5.900 1.749 1.00 1.52 H new ATOM 0 HG23 VAL A 16 7.075 -6.079 0.927 1.00 1.52 H new ATOM 128 N LEU A 17 7.731 -5.113 5.937 1.00 0.74 N ATOM 129 CA LEU A 17 8.011 -5.530 7.291 1.00 0.79 C ATOM 130 C LEU A 17 7.041 -6.653 7.609 1.00 0.84 C ATOM 131 O LEU A 17 5.940 -6.647 7.069 1.00 0.87 O ATOM 132 CB LEU A 17 7.851 -4.362 8.264 1.00 0.86 C ATOM 133 CG LEU A 17 8.851 -3.232 8.092 1.00 0.98 C ATOM 134 CD1 LEU A 17 8.452 -2.314 6.946 1.00 1.03 C ATOM 135 CD2 LEU A 17 9.012 -2.451 9.387 1.00 1.27 C ATOM 0 H LEU A 17 7.174 -4.262 5.860 1.00 0.74 H new ATOM 0 HA LEU A 17 9.041 -5.874 7.391 1.00 0.79 H new ATOM 0 HB2 LEU A 17 6.846 -3.955 8.155 1.00 0.86 H new ATOM 0 HB3 LEU A 17 7.932 -4.745 9.281 1.00 0.86 H new ATOM 0 HG LEU A 17 9.816 -3.673 7.841 1.00 0.98 H new ATOM 0 HD11 LEU A 17 9.187 -1.515 6.847 1.00 1.03 H new ATOM 0 HD12 LEU A 17 8.411 -2.886 6.019 1.00 1.03 H new ATOM 0 HD13 LEU A 17 7.472 -1.883 7.150 1.00 1.03 H new ATOM 0 HD21 LEU A 17 9.733 -1.647 9.240 1.00 1.27 H new ATOM 0 HD22 LEU A 17 8.051 -2.028 9.678 1.00 1.27 H new ATOM 0 HD23 LEU A 17 9.368 -3.118 10.172 1.00 1.27 H new ATOM 147 N PRO A 18 7.428 -7.625 8.456 1.00 1.02 N ATOM 148 CA PRO A 18 6.661 -8.858 8.659 1.00 1.21 C ATOM 149 C PRO A 18 5.132 -8.675 8.543 1.00 1.32 C ATOM 150 O PRO A 18 4.522 -9.271 7.655 1.00 2.22 O ATOM 151 CB PRO A 18 7.104 -9.315 10.046 1.00 1.49 C ATOM 152 CG PRO A 18 8.515 -8.838 10.162 1.00 1.52 C ATOM 153 CD PRO A 18 8.640 -7.605 9.295 1.00 1.20 C ATOM 0 HA PRO A 18 6.859 -9.596 7.882 1.00 1.21 H new ATOM 0 HB2 PRO A 18 6.474 -8.886 10.826 1.00 1.49 H new ATOM 0 HB3 PRO A 18 7.041 -10.399 10.146 1.00 1.49 H new ATOM 0 HG2 PRO A 18 8.759 -8.606 11.199 1.00 1.52 H new ATOM 0 HG3 PRO A 18 9.211 -9.611 9.835 1.00 1.52 H new ATOM 0 HD2 PRO A 18 8.691 -6.698 9.898 1.00 1.20 H new ATOM 0 HD3 PRO A 18 9.545 -7.636 8.688 1.00 1.20 H new ATOM 161 N PRO A 19 4.467 -7.867 9.405 1.00 0.98 N ATOM 162 CA PRO A 19 3.046 -7.615 9.266 1.00 0.97 C ATOM 163 C PRO A 19 2.674 -6.208 8.767 1.00 0.94 C ATOM 164 O PRO A 19 2.146 -6.058 7.666 1.00 1.54 O ATOM 165 CB PRO A 19 2.580 -7.820 10.706 1.00 1.27 C ATOM 166 CG PRO A 19 3.762 -7.428 11.563 1.00 1.76 C ATOM 167 CD PRO A 19 4.953 -7.248 10.636 1.00 1.60 C ATOM 0 HA PRO A 19 2.589 -8.255 8.512 1.00 0.97 H new ATOM 0 HB2 PRO A 19 1.709 -7.204 10.930 1.00 1.27 H new ATOM 0 HB3 PRO A 19 2.291 -8.856 10.883 1.00 1.27 H new ATOM 0 HG2 PRO A 19 3.554 -6.506 12.105 1.00 1.76 H new ATOM 0 HG3 PRO A 19 3.968 -8.196 12.308 1.00 1.76 H new ATOM 0 HD2 PRO A 19 5.206 -6.197 10.494 1.00 1.60 H new ATOM 0 HD3 PRO A 19 5.847 -7.742 11.017 1.00 1.60 H new ATOM 175 N ASN A 20 2.923 -5.183 9.576 1.00 0.62 N ATOM 176 CA ASN A 20 2.474 -3.841 9.260 1.00 0.54 C ATOM 177 C ASN A 20 3.655 -2.909 9.114 1.00 0.37 C ATOM 178 O ASN A 20 4.779 -3.355 8.891 1.00 0.39 O ATOM 179 CB ASN A 20 1.533 -3.261 10.324 1.00 0.74 C ATOM 180 CG ASN A 20 1.004 -4.236 11.320 1.00 0.88 C ATOM 181 OD1 ASN A 20 0.876 -3.742 12.512 1.00 1.61 O flip ATOM 182 ND2 ASN A 20 0.699 -5.389 11.033 1.00 1.10 N flip ATOM 0 H ASN A 20 3.434 -5.261 10.455 1.00 0.62 H new ATOM 0 HA ASN A 20 1.924 -3.921 8.322 1.00 0.54 H new ATOM 0 HB2 ASN A 20 2.062 -2.473 10.860 1.00 0.74 H new ATOM 0 HB3 ASN A 20 0.689 -2.791 9.819 1.00 0.74 H new ATOM 0 HD21 ASN A 20 0.821 -5.726 10.078 1.00 1.10 H new ATOM 0 HD22 ASN A 20 0.324 -6.011 11.749 1.00 1.10 H new ATOM 189 N TRP A 21 3.367 -1.610 9.253 1.00 0.30 N ATOM 190 CA TRP A 21 4.331 -0.529 9.044 1.00 0.28 C ATOM 191 C TRP A 21 4.552 -0.339 7.545 1.00 0.26 C ATOM 192 O TRP A 21 5.154 0.625 7.083 1.00 0.40 O ATOM 193 CB TRP A 21 5.628 -0.855 9.782 1.00 0.37 C ATOM 194 CG TRP A 21 6.677 0.228 9.767 1.00 0.66 C ATOM 195 CD1 TRP A 21 7.464 0.609 8.713 1.00 1.26 C ATOM 196 CD2 TRP A 21 7.071 1.051 10.872 1.00 1.47 C ATOM 197 NE1 TRP A 21 8.300 1.629 9.093 1.00 1.47 N ATOM 198 CE2 TRP A 21 8.081 1.916 10.413 1.00 1.59 C ATOM 199 CE3 TRP A 21 6.662 1.145 12.207 1.00 2.49 C ATOM 200 CZ2 TRP A 21 8.687 2.861 11.236 1.00 2.36 C ATOM 201 CZ3 TRP A 21 7.264 2.085 13.025 1.00 3.35 C ATOM 202 CH2 TRP A 21 8.267 2.932 12.537 1.00 3.20 C ATOM 0 H TRP A 21 2.440 -1.277 9.519 1.00 0.30 H new ATOM 0 HA TRP A 21 3.951 0.410 9.447 1.00 0.28 H new ATOM 0 HB2 TRP A 21 5.386 -1.087 10.819 1.00 0.37 H new ATOM 0 HB3 TRP A 21 6.057 -1.757 9.345 1.00 0.37 H new ATOM 0 HD1 TRP A 21 7.432 0.171 7.726 1.00 1.26 H new ATOM 0 HE1 TRP A 21 8.975 2.097 8.489 1.00 1.47 H new ATOM 0 HE3 TRP A 21 5.890 0.495 12.592 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 9.461 3.515 10.862 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 6.955 2.167 14.057 1.00 3.35 H new ATOM 0 HH2 TRP A 21 8.718 3.655 13.200 1.00 3.20 H new ATOM 213 N LYS A 22 3.959 -1.245 6.807 1.00 0.25 N ATOM 214 CA LYS A 22 4.183 -1.379 5.375 1.00 0.30 C ATOM 215 C LYS A 22 2.917 -1.170 4.551 1.00 0.32 C ATOM 216 O LYS A 22 1.822 -0.961 5.084 1.00 0.31 O ATOM 217 CB LYS A 22 4.713 -2.763 5.074 1.00 0.40 C ATOM 218 CG LYS A 22 4.167 -3.796 6.007 1.00 0.42 C ATOM 219 CD LYS A 22 4.111 -5.166 5.350 1.00 0.61 C ATOM 220 CE LYS A 22 2.977 -5.279 4.342 1.00 1.05 C ATOM 221 NZ LYS A 22 1.759 -5.869 4.952 1.00 1.39 N ATOM 0 H LYS A 22 3.296 -1.923 7.183 1.00 0.25 H new ATOM 0 HA LYS A 22 4.898 -0.604 5.099 1.00 0.30 H new ATOM 0 HB2 LYS A 22 4.458 -3.032 4.049 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.801 -2.755 5.141 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.789 -3.845 6.901 1.00 0.42 H new ATOM 0 HG3 LYS A 22 3.167 -3.505 6.329 1.00 0.42 H new ATOM 0 HD2 LYS A 22 5.059 -5.366 4.850 1.00 0.61 H new ATOM 0 HD3 LYS A 22 3.988 -5.930 6.118 1.00 0.61 H new ATOM 0 HE2 LYS A 22 2.743 -4.291 3.944 1.00 1.05 H new ATOM 0 HE3 LYS A 22 3.297 -5.894 3.501 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 0.916 -5.384 4.584 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 1.707 -6.880 4.715 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 1.799 -5.757 5.985 1.00 1.39 H new ATOM 235 N THR A 23 3.099 -1.271 3.241 1.00 0.43 N ATOM 236 CA THR A 23 2.053 -1.185 2.264 1.00 0.49 C ATOM 237 C THR A 23 2.261 -2.294 1.241 1.00 0.56 C ATOM 238 O THR A 23 3.376 -2.524 0.769 1.00 0.74 O ATOM 239 CB THR A 23 2.091 0.173 1.556 1.00 0.69 C ATOM 240 OG1 THR A 23 3.327 0.313 0.844 1.00 0.83 O ATOM 241 CG2 THR A 23 1.980 1.292 2.566 1.00 0.74 C ATOM 0 H THR A 23 4.019 -1.421 2.827 1.00 0.43 H new ATOM 0 HA THR A 23 1.086 -1.292 2.755 1.00 0.49 H new ATOM 0 HB THR A 23 1.253 0.226 0.861 1.00 0.69 H new ATOM 0 HG1 THR A 23 3.393 1.220 0.479 1.00 0.83 H new ATOM 0 HG21 THR A 23 2.008 2.252 2.050 1.00 0.74 H new ATOM 0 HG22 THR A 23 1.040 1.200 3.109 1.00 0.74 H new ATOM 0 HG23 THR A 23 2.812 1.233 3.268 1.00 0.74 H new ATOM 249 N ALA A 24 1.206 -3.013 0.962 1.00 0.52 N ATOM 250 CA ALA A 24 1.240 -4.100 -0.010 1.00 0.64 C ATOM 251 C ALA A 24 -0.126 -4.339 -0.632 1.00 0.47 C ATOM 252 O ALA A 24 -1.142 -3.868 -0.119 1.00 0.34 O ATOM 253 CB ALA A 24 1.695 -5.375 0.648 1.00 0.84 C ATOM 0 H ALA A 24 0.294 -2.870 1.396 1.00 0.52 H new ATOM 0 HA ALA A 24 1.939 -3.808 -0.793 1.00 0.64 H new ATOM 0 HB1 ALA A 24 1.716 -6.178 -0.089 1.00 0.84 H new ATOM 0 HB2 ALA A 24 2.694 -5.235 1.060 1.00 0.84 H new ATOM 0 HB3 ALA A 24 1.005 -5.637 1.450 1.00 0.84 H new ATOM 259 N ARG A 25 -0.145 -5.081 -1.731 1.00 0.55 N ATOM 260 CA ARG A 25 -1.388 -5.512 -2.338 1.00 0.43 C ATOM 261 C ARG A 25 -1.643 -6.978 -2.109 1.00 0.53 C ATOM 262 O ARG A 25 -0.731 -7.808 -2.115 1.00 0.70 O ATOM 263 CB ARG A 25 -1.431 -5.252 -3.834 1.00 0.47 C ATOM 264 CG ARG A 25 -0.185 -5.692 -4.572 1.00 1.25 C ATOM 265 CD ARG A 25 -0.314 -5.403 -6.045 1.00 1.32 C ATOM 266 NE ARG A 25 -0.329 -3.973 -6.341 1.00 1.83 N ATOM 267 CZ ARG A 25 0.099 -3.455 -7.488 1.00 2.11 C ATOM 268 NH1 ARG A 25 0.650 -4.231 -8.412 1.00 2.05 N ATOM 269 NH2 ARG A 25 -0.009 -2.155 -7.706 1.00 2.82 N ATOM 0 H ARG A 25 0.693 -5.396 -2.219 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.163 -4.919 -1.852 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -2.293 -5.768 -4.257 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -1.583 -4.186 -4.003 1.00 0.47 H new ATOM 0 HG2 ARG A 25 0.685 -5.174 -4.169 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.021 -6.759 -4.418 1.00 1.25 H new ATOM 0 HD2 ARG A 25 0.515 -5.871 -6.577 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -1.231 -5.857 -6.421 1.00 1.32 H new ATOM 0 HE ARG A 25 -0.687 -3.337 -5.629 1.00 1.83 H new ATOM 0 HH11 ARG A 25 0.748 -5.232 -8.245 1.00 2.05 H new ATOM 0 HH12 ARG A 25 0.976 -3.826 -9.290 1.00 2.05 H new ATOM 0 HH21 ARG A 25 -0.420 -1.551 -6.994 1.00 2.82 H new ATOM 0 HH22 ARG A 25 0.319 -1.756 -8.586 1.00 2.82 H new ATOM 283 N ASP A 26 -2.900 -7.267 -1.899 1.00 0.53 N ATOM 284 CA ASP A 26 -3.366 -8.636 -1.758 1.00 0.71 C ATOM 285 C ASP A 26 -3.469 -9.275 -3.143 1.00 0.69 C ATOM 286 O ASP A 26 -3.261 -8.577 -4.135 1.00 0.61 O ATOM 287 CB ASP A 26 -4.711 -8.665 -1.022 1.00 0.85 C ATOM 288 CG ASP A 26 -4.540 -8.547 0.479 1.00 1.23 C ATOM 289 OD1 ASP A 26 -4.436 -7.411 0.985 1.00 2.02 O ATOM 290 OD2 ASP A 26 -4.499 -9.595 1.159 1.00 1.52 O ATOM 0 H ASP A 26 -3.636 -6.565 -1.820 1.00 0.53 H new ATOM 0 HA ASP A 26 -2.656 -9.211 -1.163 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -5.338 -7.849 -1.381 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -5.232 -9.593 -1.256 1.00 0.85 H new ATOM 295 N PRO A 27 -3.777 -10.583 -3.260 1.00 0.85 N ATOM 296 CA PRO A 27 -3.831 -11.281 -4.559 1.00 0.94 C ATOM 297 C PRO A 27 -4.652 -10.547 -5.633 1.00 0.88 C ATOM 298 O PRO A 27 -4.432 -10.736 -6.832 1.00 0.96 O ATOM 299 CB PRO A 27 -4.487 -12.630 -4.223 1.00 1.17 C ATOM 300 CG PRO A 27 -4.961 -12.513 -2.812 1.00 1.32 C ATOM 301 CD PRO A 27 -4.066 -11.506 -2.157 1.00 1.03 C ATOM 0 HA PRO A 27 -2.834 -11.359 -4.992 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -5.317 -12.840 -4.898 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -3.775 -13.448 -4.329 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -6.002 -12.192 -2.776 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -4.906 -13.474 -2.301 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -4.559 -11.004 -1.325 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -3.159 -11.964 -1.761 1.00 1.03 H new ATOM 309 N GLU A 28 -5.570 -9.687 -5.205 1.00 0.80 N ATOM 310 CA GLU A 28 -6.456 -8.994 -6.127 1.00 0.83 C ATOM 311 C GLU A 28 -5.802 -7.738 -6.700 1.00 0.68 C ATOM 312 O GLU A 28 -6.370 -7.073 -7.566 1.00 0.75 O ATOM 313 CB GLU A 28 -7.746 -8.629 -5.409 1.00 0.95 C ATOM 314 CG GLU A 28 -7.515 -8.027 -4.034 1.00 0.92 C ATOM 315 CD GLU A 28 -8.785 -7.467 -3.435 1.00 1.13 C ATOM 316 OE1 GLU A 28 -9.220 -6.385 -3.873 1.00 1.32 O ATOM 317 OE2 GLU A 28 -9.357 -8.110 -2.530 1.00 1.39 O ATOM 0 H GLU A 28 -5.718 -9.454 -4.223 1.00 0.80 H new ATOM 0 HA GLU A 28 -6.672 -9.662 -6.961 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -8.306 -7.921 -6.019 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -8.364 -9.522 -5.309 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -7.107 -8.789 -3.370 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -6.770 -7.235 -4.107 1.00 0.92 H new ATOM 324 N GLY A 29 -4.614 -7.410 -6.207 1.00 0.56 N ATOM 325 CA GLY A 29 -3.902 -6.251 -6.705 1.00 0.58 C ATOM 326 C GLY A 29 -4.302 -4.972 -6.012 1.00 0.52 C ATOM 327 O GLY A 29 -3.937 -3.882 -6.449 1.00 0.67 O ATOM 0 H GLY A 29 -4.132 -7.926 -5.471 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -2.831 -6.407 -6.578 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -4.085 -6.151 -7.775 1.00 0.58 H new ATOM 331 N LYS A 30 -5.039 -5.098 -4.922 1.00 0.43 N ATOM 332 CA LYS A 30 -5.515 -3.928 -4.204 1.00 0.50 C ATOM 333 C LYS A 30 -4.661 -3.701 -2.979 1.00 0.41 C ATOM 334 O LYS A 30 -4.367 -4.630 -2.222 1.00 0.38 O ATOM 335 CB LYS A 30 -6.990 -4.066 -3.819 1.00 0.66 C ATOM 336 CG LYS A 30 -7.573 -2.803 -3.191 1.00 1.36 C ATOM 337 CD LYS A 30 -9.082 -2.894 -3.017 1.00 1.78 C ATOM 338 CE LYS A 30 -9.478 -4.004 -2.059 1.00 2.43 C ATOM 339 NZ LYS A 30 -10.954 -4.094 -1.895 1.00 3.08 N ATOM 0 H LYS A 30 -5.319 -5.991 -4.517 1.00 0.43 H new ATOM 0 HA LYS A 30 -5.433 -3.064 -4.863 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.568 -4.321 -4.708 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -7.099 -4.895 -3.119 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -7.106 -2.633 -2.221 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -7.332 -1.943 -3.816 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -9.462 -1.942 -2.646 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -9.549 -3.068 -3.986 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -9.095 -4.956 -2.427 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -9.015 -3.828 -1.088 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -11.184 -4.863 -1.234 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -11.317 -3.195 -1.519 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -11.395 -4.287 -2.817 1.00 3.08 H new ATOM 353 N ILE A 31 -4.256 -2.460 -2.815 1.00 0.47 N ATOM 354 CA ILE A 31 -3.348 -2.075 -1.765 1.00 0.42 C ATOM 355 C ILE A 31 -4.061 -1.952 -0.432 1.00 0.44 C ATOM 356 O ILE A 31 -5.253 -1.645 -0.353 1.00 0.58 O ATOM 357 CB ILE A 31 -2.626 -0.764 -2.137 1.00 0.53 C ATOM 358 CG1 ILE A 31 -1.172 -0.771 -1.636 1.00 0.51 C ATOM 359 CG2 ILE A 31 -3.375 0.459 -1.626 1.00 0.70 C ATOM 360 CD1 ILE A 31 -0.983 -0.675 -0.140 1.00 0.49 C ATOM 0 H ILE A 31 -4.551 -1.688 -3.412 1.00 0.47 H new ATOM 0 HA ILE A 31 -2.600 -2.860 -1.657 1.00 0.42 H new ATOM 0 HB ILE A 31 -2.608 -0.702 -3.225 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -0.694 -1.687 -1.984 1.00 0.51 H new ATOM 0 HG13 ILE A 31 -0.645 0.061 -2.102 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -2.834 1.362 -1.909 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -4.373 0.483 -2.063 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -3.455 0.409 -0.540 1.00 0.70 H new ATOM 0 HD11 ILE A 31 0.082 -0.689 0.094 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -1.422 0.254 0.223 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -1.472 -1.521 0.344 1.00 0.49 H new ATOM 372 N TYR A 32 -3.292 -2.212 0.592 1.00 0.38 N ATOM 373 CA TYR A 32 -3.717 -2.113 1.962 1.00 0.45 C ATOM 374 C TYR A 32 -2.504 -1.686 2.735 1.00 0.39 C ATOM 375 O TYR A 32 -1.392 -2.140 2.447 1.00 0.41 O ATOM 376 CB TYR A 32 -4.219 -3.454 2.507 1.00 0.57 C ATOM 377 CG TYR A 32 -5.604 -3.849 2.050 1.00 1.23 C ATOM 378 CD1 TYR A 32 -6.726 -3.415 2.742 1.00 2.19 C ATOM 379 CD2 TYR A 32 -5.791 -4.673 0.947 1.00 1.26 C ATOM 380 CE1 TYR A 32 -7.994 -3.786 2.346 1.00 3.16 C ATOM 381 CE2 TYR A 32 -7.057 -5.053 0.551 1.00 2.20 C ATOM 382 CZ TYR A 32 -8.154 -4.607 1.253 1.00 3.15 C ATOM 383 OH TYR A 32 -9.415 -4.996 0.868 1.00 4.14 O ATOM 0 H TYR A 32 -2.321 -2.508 0.491 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.545 -1.410 2.049 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -3.518 -4.235 2.211 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -4.210 -3.413 3.596 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -6.604 -2.776 3.604 1.00 2.19 H new ATOM 0 HD2 TYR A 32 -4.933 -5.021 0.391 1.00 1.26 H new ATOM 0 HE1 TYR A 32 -8.857 -3.434 2.891 1.00 3.16 H new ATOM 0 HE2 TYR A 32 -7.187 -5.697 -0.306 1.00 2.20 H new ATOM 0 HH TYR A 32 -10.060 -4.298 1.107 1.00 4.14 H new ATOM 393 N TYR A 33 -2.684 -0.853 3.715 1.00 0.39 N ATOM 394 CA TYR A 33 -1.569 -0.341 4.413 1.00 0.35 C ATOM 395 C TYR A 33 -1.869 -0.365 5.888 1.00 0.35 C ATOM 396 O TYR A 33 -3.006 -0.145 6.301 1.00 0.52 O ATOM 397 CB TYR A 33 -1.211 1.074 3.937 1.00 0.46 C ATOM 398 CG TYR A 33 -2.221 1.732 3.018 1.00 1.36 C ATOM 399 CD1 TYR A 33 -3.484 2.095 3.471 1.00 2.20 C ATOM 400 CD2 TYR A 33 -1.895 2.008 1.699 1.00 1.95 C ATOM 401 CE1 TYR A 33 -4.393 2.707 2.633 1.00 3.32 C ATOM 402 CE2 TYR A 33 -2.797 2.622 0.859 1.00 3.01 C ATOM 403 CZ TYR A 33 -4.044 2.969 1.328 1.00 3.65 C ATOM 404 OH TYR A 33 -4.940 3.585 0.491 1.00 4.80 O ATOM 0 H TYR A 33 -3.592 -0.521 4.040 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.699 -0.966 4.211 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -1.076 1.709 4.813 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -0.251 1.033 3.422 1.00 0.46 H new ATOM 0 HD1 TYR A 33 -3.758 1.895 4.496 1.00 2.20 H new ATOM 0 HD2 TYR A 33 -0.919 1.737 1.325 1.00 1.95 H new ATOM 0 HE1 TYR A 33 -5.372 2.979 2.999 1.00 3.32 H new ATOM 0 HE2 TYR A 33 -2.527 2.831 -0.166 1.00 3.01 H new ATOM 0 HH TYR A 33 -4.918 4.553 0.644 1.00 4.80 H new ATOM 414 N TYR A 34 -0.871 -0.670 6.664 1.00 0.31 N ATOM 415 CA TYR A 34 -1.006 -0.709 8.110 1.00 0.39 C ATOM 416 C TYR A 34 0.253 -0.160 8.740 1.00 0.28 C ATOM 417 O TYR A 34 1.333 -0.343 8.200 1.00 0.42 O ATOM 418 CB TYR A 34 -1.227 -2.145 8.610 1.00 0.68 C ATOM 419 CG TYR A 34 -2.501 -2.806 8.123 1.00 0.95 C ATOM 420 CD1 TYR A 34 -2.535 -3.504 6.921 1.00 1.05 C ATOM 421 CD2 TYR A 34 -3.666 -2.741 8.874 1.00 1.52 C ATOM 422 CE1 TYR A 34 -3.695 -4.113 6.482 1.00 1.42 C ATOM 423 CE2 TYR A 34 -4.828 -3.350 8.442 1.00 1.98 C ATOM 424 CZ TYR A 34 -4.838 -4.033 7.246 1.00 1.86 C ATOM 425 OH TYR A 34 -5.997 -4.637 6.816 1.00 2.36 O ATOM 0 H TYR A 34 0.063 -0.900 6.324 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.871 -0.107 8.390 1.00 0.39 H new ATOM 0 HB2 TYR A 34 -0.378 -2.755 8.301 1.00 0.68 H new ATOM 0 HB3 TYR A 34 -1.234 -2.137 9.700 1.00 0.68 H new ATOM 0 HD1 TYR A 34 -1.640 -3.571 6.320 1.00 1.05 H new ATOM 0 HD2 TYR A 34 -3.664 -2.205 9.812 1.00 1.52 H new ATOM 0 HE1 TYR A 34 -3.705 -4.649 5.544 1.00 1.42 H new ATOM 0 HE2 TYR A 34 -5.725 -3.291 9.040 1.00 1.98 H new ATOM 0 HH TYR A 34 -6.708 -4.485 7.473 1.00 2.36 H new ATOM 435 N HIS A 35 0.125 0.531 9.854 1.00 0.29 N ATOM 436 CA HIS A 35 1.300 0.907 10.623 1.00 0.36 C ATOM 437 C HIS A 35 1.346 0.087 11.911 1.00 0.37 C ATOM 438 O HIS A 35 0.361 0.006 12.643 1.00 0.38 O ATOM 439 CB HIS A 35 1.323 2.407 10.938 1.00 0.56 C ATOM 440 CG HIS A 35 1.647 3.293 9.766 1.00 0.85 C ATOM 441 ND1 HIS A 35 1.104 4.548 9.605 1.00 1.43 N ATOM 442 CD2 HIS A 35 2.492 3.118 8.714 1.00 1.51 C ATOM 443 CE1 HIS A 35 1.596 5.107 8.515 1.00 1.86 C ATOM 444 NE2 HIS A 35 2.443 4.264 7.954 1.00 1.93 N ATOM 0 H HIS A 35 -0.765 0.841 10.245 1.00 0.29 H new ATOM 0 HA HIS A 35 2.184 0.695 10.021 1.00 0.36 H new ATOM 0 HB2 HIS A 35 0.350 2.695 11.335 1.00 0.56 H new ATOM 0 HB3 HIS A 35 2.055 2.587 11.725 1.00 0.56 H new ATOM 0 HD2 HIS A 35 3.090 2.242 8.513 1.00 1.51 H new ATOM 0 HE1 HIS A 35 1.347 6.090 8.144 1.00 1.86 H new ATOM 0 HE2 HIS A 35 2.973 4.434 7.099 1.00 1.93 H new ATOM 453 N VAL A 36 2.497 -0.531 12.153 1.00 0.45 N ATOM 454 CA VAL A 36 2.695 -1.484 13.254 1.00 0.57 C ATOM 455 C VAL A 36 2.325 -0.942 14.643 1.00 0.68 C ATOM 456 O VAL A 36 1.932 -1.717 15.514 1.00 0.77 O ATOM 457 CB VAL A 36 4.155 -2.008 13.243 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.600 -2.507 14.612 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.291 -3.126 12.221 1.00 0.66 C ATOM 0 H VAL A 36 3.333 -0.387 11.587 1.00 0.45 H new ATOM 0 HA VAL A 36 1.998 -2.302 13.072 1.00 0.57 H new ATOM 0 HB VAL A 36 4.800 -1.172 12.974 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.628 -2.863 14.553 1.00 1.02 H new ATOM 0 HG12 VAL A 36 4.539 -1.692 15.334 1.00 1.02 H new ATOM 0 HG13 VAL A 36 3.951 -3.323 14.930 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.318 -3.492 12.216 1.00 0.66 H new ATOM 0 HG22 VAL A 36 3.617 -3.942 12.482 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.036 -2.747 11.231 1.00 0.66 H new ATOM 469 N ILE A 37 2.389 0.369 14.826 1.00 0.71 N ATOM 470 CA ILE A 37 2.268 0.966 16.161 1.00 0.86 C ATOM 471 C ILE A 37 0.985 0.555 16.891 1.00 0.81 C ATOM 472 O ILE A 37 1.033 0.048 18.008 1.00 0.96 O ATOM 473 CB ILE A 37 2.295 2.510 16.076 1.00 0.95 C ATOM 474 CG1 ILE A 37 1.406 3.016 14.922 1.00 0.85 C ATOM 475 CG2 ILE A 37 3.724 3.004 15.917 1.00 1.15 C ATOM 476 CD1 ILE A 37 1.265 4.524 14.883 1.00 1.13 C ATOM 0 H ILE A 37 2.524 1.044 14.073 1.00 0.71 H new ATOM 0 HA ILE A 37 3.122 0.592 16.726 1.00 0.86 H new ATOM 0 HB ILE A 37 1.892 2.912 17.005 1.00 0.95 H new ATOM 0 HG12 ILE A 37 1.824 2.674 13.975 1.00 0.85 H new ATOM 0 HG13 ILE A 37 0.416 2.569 15.014 1.00 0.85 H new ATOM 0 HG21 ILE A 37 3.728 4.092 15.858 1.00 1.15 H new ATOM 0 HG22 ILE A 37 4.317 2.684 16.774 1.00 1.15 H new ATOM 0 HG23 ILE A 37 4.153 2.590 15.004 1.00 1.15 H new ATOM 0 HD11 ILE A 37 0.627 4.808 14.046 1.00 1.13 H new ATOM 0 HD12 ILE A 37 0.819 4.872 15.815 1.00 1.13 H new ATOM 0 HD13 ILE A 37 2.248 4.978 14.760 1.00 1.13 H new ATOM 488 N THR A 38 -0.147 0.769 16.250 1.00 0.66 N ATOM 489 CA THR A 38 -1.433 0.404 16.805 1.00 0.68 C ATOM 490 C THR A 38 -2.067 -0.664 15.939 1.00 0.66 C ATOM 491 O THR A 38 -3.205 -1.078 16.164 1.00 0.76 O ATOM 492 CB THR A 38 -2.364 1.626 16.913 1.00 0.72 C ATOM 493 OG1 THR A 38 -2.269 2.411 15.719 1.00 1.11 O ATOM 494 CG2 THR A 38 -2.002 2.476 18.124 1.00 1.09 C ATOM 0 H THR A 38 -0.200 1.202 15.328 1.00 0.66 H new ATOM 0 HA THR A 38 -1.280 0.017 17.812 1.00 0.68 H new ATOM 0 HB THR A 38 -3.388 1.274 17.036 1.00 0.72 H new ATOM 0 HG1 THR A 38 -2.864 3.187 15.789 1.00 1.11 H new ATOM 0 HG21 THR A 38 -2.673 3.333 18.180 1.00 1.09 H new ATOM 0 HG22 THR A 38 -2.100 1.879 19.030 1.00 1.09 H new ATOM 0 HG23 THR A 38 -0.974 2.825 18.029 1.00 1.09 H new ATOM 502 N ARG A 39 -1.298 -1.089 14.922 1.00 0.61 N ATOM 503 CA ARG A 39 -1.785 -2.000 13.892 1.00 0.71 C ATOM 504 C ARG A 39 -2.892 -1.303 13.112 1.00 0.71 C ATOM 505 O ARG A 39 -3.851 -1.916 12.645 1.00 0.92 O ATOM 506 CB ARG A 39 -2.268 -3.297 14.536 1.00 0.96 C ATOM 507 CG ARG A 39 -1.290 -3.798 15.584 1.00 1.07 C ATOM 508 CD ARG A 39 -1.930 -4.812 16.517 1.00 1.47 C ATOM 509 NE ARG A 39 -1.059 -5.141 17.642 1.00 2.18 N ATOM 510 CZ ARG A 39 -1.358 -6.031 18.587 1.00 2.79 C ATOM 511 NH1 ARG A 39 -2.466 -6.764 18.500 1.00 2.77 N ATOM 512 NH2 ARG A 39 -0.535 -6.201 19.610 1.00 3.79 N ATOM 0 H ARG A 39 -0.326 -0.807 14.798 1.00 0.61 H new ATOM 0 HA ARG A 39 -0.986 -2.262 13.198 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -3.243 -3.135 14.995 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -2.400 -4.058 13.767 1.00 0.96 H new ATOM 0 HG2 ARG A 39 -0.430 -4.251 15.091 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -0.917 -2.955 16.165 1.00 1.07 H new ATOM 0 HD2 ARG A 39 -2.874 -4.416 16.892 1.00 1.47 H new ATOM 0 HD3 ARG A 39 -2.164 -5.720 15.961 1.00 1.47 H new ATOM 0 HE ARG A 39 -0.163 -4.658 17.709 1.00 2.18 H new ATOM 0 HH11 ARG A 39 -3.094 -6.647 17.705 1.00 2.77 H new ATOM 0 HH12 ARG A 39 -2.687 -7.443 19.228 1.00 2.77 H new ATOM 0 HH21 ARG A 39 0.322 -5.652 19.671 1.00 3.79 H new ATOM 0 HH22 ARG A 39 -0.758 -6.881 20.337 1.00 3.79 H new ATOM 526 N GLN A 40 -2.715 0.006 12.982 1.00 0.58 N ATOM 527 CA GLN A 40 -3.699 0.877 12.390 1.00 0.73 C ATOM 528 C GLN A 40 -3.740 0.788 10.898 1.00 0.81 C ATOM 529 O GLN A 40 -2.769 0.444 10.230 1.00 0.69 O ATOM 530 CB GLN A 40 -3.456 2.323 12.792 1.00 0.75 C ATOM 531 CG GLN A 40 -2.007 2.715 12.703 1.00 0.66 C ATOM 532 CD GLN A 40 -1.752 3.699 11.593 1.00 0.83 C ATOM 533 OE1 GLN A 40 -2.598 3.656 10.590 1.00 0.96 O flip ATOM 534 NE2 GLN A 40 -0.829 4.505 11.652 1.00 0.92 N flip ATOM 0 H GLN A 40 -1.872 0.489 13.291 1.00 0.58 H new ATOM 0 HA GLN A 40 -4.662 0.538 12.771 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -4.045 2.978 12.150 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -3.807 2.476 13.812 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -1.691 3.150 13.651 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -1.400 1.824 12.543 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -0.197 4.499 12.453 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -0.693 5.181 10.900 1.00 0.92 H new ATOM 543 N THR A 41 -4.896 1.134 10.412 1.00 1.04 N ATOM 544 CA THR A 41 -5.171 1.188 9.000 1.00 1.19 C ATOM 545 C THR A 41 -5.480 2.626 8.601 1.00 1.50 C ATOM 546 O THR A 41 -5.886 3.428 9.442 1.00 1.70 O ATOM 547 CB THR A 41 -6.357 0.290 8.643 1.00 1.56 C ATOM 548 OG1 THR A 41 -6.396 -0.842 9.526 1.00 1.60 O ATOM 549 CG2 THR A 41 -6.220 -0.187 7.213 1.00 1.56 C ATOM 0 H THR A 41 -5.692 1.392 10.995 1.00 1.04 H new ATOM 0 HA THR A 41 -4.294 0.832 8.459 1.00 1.19 H new ATOM 0 HB THR A 41 -7.281 0.859 8.749 1.00 1.56 H new ATOM 0 HG1 THR A 41 -5.803 -1.544 9.185 1.00 1.60 H new ATOM 0 HG21 THR A 41 -7.066 -0.827 6.960 1.00 1.56 H new ATOM 0 HG22 THR A 41 -6.202 0.672 6.543 1.00 1.56 H new ATOM 0 HG23 THR A 41 -5.293 -0.751 7.105 1.00 1.56 H new ATOM 557 N GLN A 42 -5.292 2.951 7.330 1.00 1.61 N ATOM 558 CA GLN A 42 -5.419 4.317 6.867 1.00 2.03 C ATOM 559 C GLN A 42 -6.283 4.350 5.622 1.00 2.31 C ATOM 560 O GLN A 42 -6.492 3.326 4.972 1.00 2.17 O ATOM 561 CB GLN A 42 -4.039 4.929 6.538 1.00 1.99 C ATOM 562 CG GLN A 42 -2.940 4.603 7.545 1.00 1.87 C ATOM 563 CD GLN A 42 -2.204 3.310 7.217 1.00 1.29 C ATOM 564 OE1 GLN A 42 -2.831 2.467 6.413 1.00 1.50 O flip ATOM 565 NE2 GLN A 42 -1.070 3.101 7.640 1.00 0.99 N flip ATOM 0 H GLN A 42 -5.050 2.280 6.601 1.00 1.61 H new ATOM 0 HA GLN A 42 -5.877 4.903 7.664 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -3.727 4.579 5.554 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -4.143 6.012 6.473 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -2.225 5.425 7.575 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -3.377 4.525 8.540 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -0.623 3.778 8.258 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -0.575 2.250 7.373 1.00 0.99 H new ATOM 574 N TRP A 43 -6.780 5.526 5.312 1.00 2.83 N ATOM 575 CA TRP A 43 -7.519 5.765 4.090 1.00 3.22 C ATOM 576 C TRP A 43 -6.694 6.650 3.180 1.00 3.14 C ATOM 577 O TRP A 43 -7.082 6.982 2.061 1.00 3.36 O ATOM 578 CB TRP A 43 -8.819 6.453 4.427 1.00 3.86 C ATOM 579 CG TRP A 43 -10.015 5.561 4.300 1.00 4.23 C ATOM 580 CD1 TRP A 43 -10.551 4.770 5.274 1.00 4.68 C ATOM 581 CD2 TRP A 43 -10.812 5.359 3.129 1.00 4.55 C ATOM 582 NE1 TRP A 43 -11.637 4.089 4.784 1.00 5.03 N ATOM 583 CE2 TRP A 43 -11.818 4.435 3.468 1.00 4.98 C ATOM 584 CE3 TRP A 43 -10.776 5.870 1.829 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -12.776 4.011 2.551 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -11.728 5.450 0.922 1.00 5.64 C ATOM 587 CH2 TRP A 43 -12.718 4.528 1.286 1.00 5.89 C ATOM 0 H TRP A 43 -6.683 6.351 5.904 1.00 2.83 H new ATOM 0 HA TRP A 43 -7.728 4.821 3.587 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -8.766 6.834 5.447 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -8.946 7.314 3.771 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -10.175 4.691 6.283 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -12.215 3.434 5.311 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -10.017 6.581 1.539 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -13.539 3.299 2.829 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -11.709 5.839 -0.085 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -13.449 4.220 0.554 1.00 5.89 H new ATOM 598 N ASP A 44 -5.568 7.045 3.736 1.00 2.95 N ATOM 599 CA ASP A 44 -4.570 7.887 3.071 1.00 3.01 C ATOM 600 C ASP A 44 -4.271 7.365 1.666 1.00 2.38 C ATOM 601 O ASP A 44 -4.270 6.151 1.448 1.00 1.93 O ATOM 602 CB ASP A 44 -3.283 7.902 3.913 1.00 3.23 C ATOM 603 CG ASP A 44 -2.475 9.181 3.771 1.00 3.54 C ATOM 604 OD1 ASP A 44 -2.742 10.136 4.532 1.00 3.97 O ATOM 605 OD2 ASP A 44 -1.563 9.236 2.922 1.00 3.59 O ATOM 0 H ASP A 44 -5.306 6.788 4.688 1.00 2.95 H new ATOM 0 HA ASP A 44 -4.963 8.900 2.979 1.00 3.01 H new ATOM 0 HB2 ASP A 44 -3.544 7.762 4.962 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -2.660 7.055 3.624 1.00 3.23 H new ATOM 610 N PRO A 45 -4.035 8.291 0.704 1.00 2.70 N ATOM 611 CA PRO A 45 -3.748 7.987 -0.701 1.00 2.44 C ATOM 612 C PRO A 45 -3.050 6.643 -0.930 1.00 1.68 C ATOM 613 O PRO A 45 -1.941 6.408 -0.439 1.00 2.18 O ATOM 614 CB PRO A 45 -2.826 9.137 -1.087 1.00 3.51 C ATOM 615 CG PRO A 45 -3.326 10.305 -0.297 1.00 4.20 C ATOM 616 CD PRO A 45 -4.035 9.750 0.918 1.00 3.68 C ATOM 0 HA PRO A 45 -4.662 7.898 -1.288 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -1.788 8.911 -0.845 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -2.868 9.336 -2.158 1.00 3.51 H new ATOM 0 HG2 PRO A 45 -2.500 10.951 0.001 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -4.005 10.912 -0.895 1.00 4.20 H new ATOM 0 HD2 PRO A 45 -3.516 10.017 1.838 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -5.049 10.140 1.000 1.00 3.68 H new ATOM 624 N PRO A 46 -3.707 5.756 -1.703 1.00 1.32 N ATOM 625 CA PRO A 46 -3.210 4.405 -1.990 1.00 1.46 C ATOM 626 C PRO A 46 -1.764 4.400 -2.460 1.00 1.11 C ATOM 627 O PRO A 46 -1.414 5.090 -3.419 1.00 1.33 O ATOM 628 CB PRO A 46 -4.117 3.927 -3.119 1.00 2.51 C ATOM 629 CG PRO A 46 -5.388 4.675 -2.925 1.00 2.77 C ATOM 630 CD PRO A 46 -5.002 6.015 -2.360 1.00 2.16 C ATOM 0 HA PRO A 46 -3.228 3.776 -1.100 1.00 1.46 H new ATOM 0 HB2 PRO A 46 -3.679 4.137 -4.095 1.00 2.51 H new ATOM 0 HB3 PRO A 46 -4.279 2.850 -3.068 1.00 2.51 H new ATOM 0 HG2 PRO A 46 -5.921 4.789 -3.869 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -6.054 4.143 -2.245 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -4.911 6.768 -3.142 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -5.745 6.380 -1.651 1.00 2.16 H new ATOM 638 N THR A 47 -0.929 3.623 -1.790 1.00 0.89 N ATOM 639 CA THR A 47 0.457 3.532 -2.142 1.00 1.13 C ATOM 640 C THR A 47 0.970 2.149 -1.893 1.00 1.14 C ATOM 641 O THR A 47 1.055 1.674 -0.764 1.00 1.87 O ATOM 642 CB THR A 47 1.312 4.573 -1.404 1.00 1.77 C ATOM 643 OG1 THR A 47 0.719 4.897 -0.136 1.00 2.46 O ATOM 644 CG2 THR A 47 1.443 5.814 -2.258 1.00 2.43 C ATOM 0 H THR A 47 -1.201 3.046 -0.994 1.00 0.89 H new ATOM 0 HA THR A 47 0.538 3.751 -3.207 1.00 1.13 H new ATOM 0 HB THR A 47 2.304 4.159 -1.221 1.00 1.77 H new ATOM 0 HG1 THR A 47 -0.080 5.446 -0.279 1.00 2.46 H new ATOM 0 HG21 THR A 47 2.050 6.553 -1.735 1.00 2.43 H new ATOM 0 HG22 THR A 47 1.920 5.556 -3.203 1.00 2.43 H new ATOM 0 HG23 THR A 47 0.454 6.228 -2.452 1.00 2.43 H new ATOM 652 N TRP A 48 1.280 1.517 -2.990 1.00 1.17 N ATOM 653 CA TRP A 48 1.795 0.170 -3.010 1.00 1.56 C ATOM 654 C TRP A 48 3.255 0.183 -2.639 1.00 1.48 C ATOM 655 O TRP A 48 3.885 -0.844 -2.387 1.00 2.04 O ATOM 656 CB TRP A 48 1.605 -0.356 -4.407 1.00 2.04 C ATOM 657 CG TRP A 48 2.119 -1.747 -4.614 1.00 2.58 C ATOM 658 CD1 TRP A 48 1.860 -2.842 -3.842 1.00 3.01 C ATOM 659 CD2 TRP A 48 2.988 -2.188 -5.662 1.00 3.21 C ATOM 660 NE1 TRP A 48 2.524 -3.936 -4.342 1.00 3.46 N ATOM 661 CE2 TRP A 48 3.219 -3.560 -5.461 1.00 3.56 C ATOM 662 CE3 TRP A 48 3.591 -1.554 -6.751 1.00 3.92 C ATOM 663 CZ2 TRP A 48 4.030 -4.309 -6.310 1.00 4.28 C ATOM 664 CZ3 TRP A 48 4.395 -2.298 -7.592 1.00 4.82 C ATOM 665 CH2 TRP A 48 4.607 -3.662 -7.367 1.00 4.88 C ATOM 0 H TRP A 48 1.181 1.930 -3.917 1.00 1.17 H new ATOM 0 HA TRP A 48 1.274 -0.466 -2.294 1.00 1.56 H new ATOM 0 HB2 TRP A 48 0.543 -0.333 -4.651 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.107 0.313 -5.106 1.00 2.04 H new ATOM 0 HD1 TRP A 48 1.227 -2.848 -2.967 1.00 3.01 H new ATOM 0 HE1 TRP A 48 2.503 -4.875 -3.945 1.00 3.46 H new ATOM 0 HE3 TRP A 48 3.431 -0.501 -6.932 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 4.197 -5.362 -6.140 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 4.868 -1.819 -8.437 1.00 4.82 H new ATOM 0 HH2 TRP A 48 5.241 -4.216 -8.043 1.00 4.88 H new ATOM 676 N GLU A 49 3.772 1.379 -2.603 1.00 1.05 N ATOM 677 CA GLU A 49 5.160 1.597 -2.371 1.00 1.17 C ATOM 678 C GLU A 49 5.354 2.255 -1.021 1.00 1.71 C ATOM 679 O GLU A 49 4.390 2.499 -0.300 1.00 2.32 O ATOM 680 CB GLU A 49 5.715 2.444 -3.496 1.00 1.18 C ATOM 681 CG GLU A 49 5.811 1.692 -4.814 1.00 1.62 C ATOM 682 CD GLU A 49 6.010 2.606 -6.004 1.00 2.47 C ATOM 683 OE1 GLU A 49 5.055 3.317 -6.378 1.00 3.23 O ATOM 684 OE2 GLU A 49 7.110 2.601 -6.586 1.00 2.83 O ATOM 0 H GLU A 49 3.231 2.234 -2.736 1.00 1.05 H new ATOM 0 HA GLU A 49 5.700 0.650 -2.354 1.00 1.17 H new ATOM 0 HB2 GLU A 49 5.082 3.321 -3.630 1.00 1.18 H new ATOM 0 HB3 GLU A 49 6.705 2.805 -3.217 1.00 1.18 H new ATOM 0 HG2 GLU A 49 6.639 0.985 -4.763 1.00 1.62 H new ATOM 0 HG3 GLU A 49 4.902 1.108 -4.960 1.00 1.62 H new ATOM 691 N SER A 50 6.584 2.589 -0.710 1.00 2.14 N ATOM 692 CA SER A 50 6.945 2.942 0.645 1.00 3.01 C ATOM 693 C SER A 50 8.331 3.568 0.702 1.00 3.65 C ATOM 694 O SER A 50 9.338 2.916 0.426 1.00 4.13 O ATOM 695 CB SER A 50 6.900 1.688 1.517 1.00 3.48 C ATOM 696 OG SER A 50 7.356 1.948 2.836 1.00 4.11 O ATOM 0 H SER A 50 7.354 2.624 -1.378 1.00 2.14 H new ATOM 0 HA SER A 50 6.233 3.679 1.016 1.00 3.01 H new ATOM 0 HB2 SER A 50 5.879 1.307 1.553 1.00 3.48 H new ATOM 0 HB3 SER A 50 7.515 0.909 1.066 1.00 3.48 H new ATOM 0 HG SER A 50 7.312 1.125 3.366 1.00 4.11 H new ATOM 702 N PRO A 51 8.388 4.863 1.008 1.00 3.94 N ATOM 703 CA PRO A 51 9.638 5.566 1.328 1.00 4.78 C ATOM 704 C PRO A 51 10.025 5.371 2.783 1.00 5.19 C ATOM 705 O PRO A 51 10.724 6.189 3.383 1.00 5.88 O ATOM 706 CB PRO A 51 9.247 7.007 1.113 1.00 5.00 C ATOM 707 CG PRO A 51 7.837 7.025 1.572 1.00 4.53 C ATOM 708 CD PRO A 51 7.232 5.777 1.035 1.00 3.73 C ATOM 0 HA PRO A 51 10.485 5.221 0.735 1.00 4.78 H new ATOM 0 HB2 PRO A 51 9.871 7.688 1.691 1.00 5.00 H new ATOM 0 HB3 PRO A 51 9.338 7.301 0.067 1.00 5.00 H new ATOM 0 HG2 PRO A 51 7.778 7.054 2.660 1.00 4.53 H new ATOM 0 HG3 PRO A 51 7.314 7.907 1.201 1.00 4.53 H new ATOM 0 HD2 PRO A 51 6.432 5.404 1.674 1.00 3.73 H new ATOM 0 HD3 PRO A 51 6.805 5.925 0.043 1.00 3.73 H new ATOM 716 N GLY A 52 9.537 4.293 3.340 1.00 4.95 N ATOM 717 CA GLY A 52 9.566 4.107 4.757 1.00 5.37 C ATOM 718 C GLY A 52 8.293 4.657 5.351 1.00 5.28 C ATOM 719 O GLY A 52 7.516 3.923 5.959 1.00 5.09 O ATOM 0 H GLY A 52 9.111 3.525 2.821 1.00 4.95 H new ATOM 0 HA2 GLY A 52 9.666 3.048 4.996 1.00 5.37 H new ATOM 0 HA3 GLY A 52 10.431 4.613 5.186 1.00 5.37 H new ATOM 723 N ASP A 53 8.092 5.959 5.134 1.00 5.61 N ATOM 724 CA ASP A 53 6.829 6.641 5.414 1.00 5.76 C ATOM 725 C ASP A 53 7.025 8.138 5.226 1.00 6.24 C ATOM 726 O ASP A 53 7.536 8.830 6.113 1.00 6.94 O ATOM 727 CB ASP A 53 6.319 6.353 6.834 1.00 6.35 C ATOM 728 CG ASP A 53 4.894 6.824 7.049 1.00 6.81 C ATOM 729 OD1 ASP A 53 3.969 6.223 6.465 1.00 7.03 O ATOM 730 OD2 ASP A 53 4.688 7.782 7.826 1.00 7.17 O ATOM 0 H ASP A 53 8.811 6.575 4.755 1.00 5.61 H new ATOM 0 HA ASP A 53 6.077 6.265 4.720 1.00 5.76 H new ATOM 0 HB2 ASP A 53 6.376 5.282 7.026 1.00 6.35 H new ATOM 0 HB3 ASP A 53 6.972 6.842 7.557 1.00 6.35 H new ATOM 735 N ASP A 54 6.639 8.627 4.057 1.00 5.95 N ATOM 736 CA ASP A 54 6.917 9.998 3.666 1.00 6.46 C ATOM 737 C ASP A 54 5.926 10.430 2.583 1.00 6.21 C ATOM 738 O ASP A 54 4.922 9.754 2.358 1.00 6.10 O ATOM 739 CB ASP A 54 8.353 10.093 3.151 1.00 6.67 C ATOM 740 CG ASP A 54 8.954 11.475 3.323 1.00 7.46 C ATOM 741 OD1 ASP A 54 8.667 12.361 2.491 1.00 7.43 O ATOM 742 OD2 ASP A 54 9.703 11.678 4.299 1.00 8.20 O ATOM 0 H ASP A 54 6.128 8.088 3.358 1.00 5.95 H new ATOM 0 HA ASP A 54 6.806 10.661 4.524 1.00 6.46 H new ATOM 0 HB2 ASP A 54 8.971 9.366 3.678 1.00 6.67 H new ATOM 0 HB3 ASP A 54 8.373 9.823 2.095 1.00 6.67 H new ATOM 747 N ALA A 55 6.221 11.528 1.898 1.00 6.36 N ATOM 748 CA ALA A 55 5.317 12.085 0.893 1.00 6.29 C ATOM 749 C ALA A 55 5.565 11.474 -0.489 1.00 5.69 C ATOM 750 O ALA A 55 5.701 12.191 -1.484 1.00 5.98 O ATOM 751 CB ALA A 55 5.468 13.599 0.840 1.00 6.98 C ATOM 0 H ALA A 55 7.085 12.055 2.020 1.00 6.36 H new ATOM 0 HA ALA A 55 4.296 11.836 1.183 1.00 6.29 H new ATOM 0 HB1 ALA A 55 4.791 14.006 0.089 1.00 6.98 H new ATOM 0 HB2 ALA A 55 5.226 14.023 1.815 1.00 6.98 H new ATOM 0 HB3 ALA A 55 6.495 13.853 0.579 1.00 6.98 H new ATOM 757 N SER A 56 5.630 10.152 -0.537 1.00 5.11 N ATOM 758 CA SER A 56 5.786 9.430 -1.793 1.00 4.68 C ATOM 759 C SER A 56 4.425 9.062 -2.383 1.00 5.01 C ATOM 760 O SER A 56 3.950 7.938 -2.133 1.00 5.17 O ATOM 761 CB SER A 56 6.627 8.175 -1.561 1.00 4.03 C ATOM 762 OG SER A 56 7.950 8.519 -1.189 1.00 4.47 O ATOM 763 OXT SER A 56 3.830 9.910 -3.086 1.00 5.51 O ATOM 0 H SER A 56 5.577 9.552 0.286 1.00 5.11 H new ATOM 0 HA SER A 56 6.296 10.075 -2.508 1.00 4.68 H new ATOM 0 HB2 SER A 56 6.172 7.565 -0.781 1.00 4.03 H new ATOM 0 HB3 SER A 56 6.645 7.571 -2.468 1.00 4.03 H new ATOM 0 HG SER A 56 8.439 8.836 -1.977 1.00 4.47 H new TER 769 SER A 56