USER MOD reduce.3.24.130724 H: found=0, std=0, add=493, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 495 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 ASN :FLIP amide:sc= 0.786 F(o=-0.11,f=0.79) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 27:sc= -0.585 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 18 SER OG : rot 180:sc= -0.2 USER MOD Single : A 20 ASN : amide:sc= -0.797 K(o=-0.8,f=-13!) USER MOD Single : A 22 GLN : amide:sc= -0.855 X(o=-0.86,f=-0.37) USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= -0.0302 (180deg=-0.0354) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -167:sc= 2.26 USER MOD Single : A 45 SER OG : rot 49:sc= 1.56 USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.655 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0314 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl 155:sc= -3.34! (180deg=-4.68!) USER MOD Single : A 67 THR OG1 : rot -67:sc= 0.647 USER MOD Single : A 71 TYR OH : rot -140:sc= -2.01! USER MOD ----------------------------------------------------------------- ATOM 8 N ASN A 2 9.322 7.650 -6.413 1.00 0.45 N ATOM 9 CA ASN A 2 9.568 6.347 -7.005 1.00 0.32 C ATOM 10 C ASN A 2 8.684 5.292 -6.369 1.00 0.22 C ATOM 11 O ASN A 2 8.239 5.432 -5.222 1.00 0.22 O ATOM 12 CB ASN A 2 11.038 5.940 -6.864 1.00 0.41 C ATOM 13 CG ASN A 2 11.484 5.742 -5.423 1.00 1.21 C ATOM 14 OD1 ASN A 2 12.431 4.834 -5.221 1.00 2.00 O flip ATOM 15 ND2 ASN A 2 10.990 6.392 -4.500 1.00 1.83 N flip ATOM 0 HA ASN A 2 9.329 6.421 -8.066 1.00 0.32 H new ATOM 0 HB2 ASN A 2 11.204 5.015 -7.416 1.00 0.41 H new ATOM 0 HB3 ASN A 2 11.663 6.704 -7.326 1.00 0.41 H new ATOM 0 HD21 ASN A 2 10.264 7.082 -4.693 1.00 1.83 H new ATOM 0 HD22 ASN A 2 11.307 6.240 -3.543 1.00 1.83 H new ATOM 22 N ALA A 3 8.437 4.237 -7.127 1.00 0.18 N ATOM 23 CA ALA A 3 7.592 3.149 -6.672 1.00 0.14 C ATOM 24 C ALA A 3 8.402 2.185 -5.821 1.00 0.15 C ATOM 25 O ALA A 3 9.268 1.463 -6.318 1.00 0.24 O ATOM 26 CB ALA A 3 6.950 2.438 -7.852 1.00 0.17 C ATOM 0 H ALA A 3 8.813 4.112 -8.067 1.00 0.18 H new ATOM 0 HA ALA A 3 6.789 3.557 -6.058 1.00 0.14 H new ATOM 0 HB1 ALA A 3 6.321 1.626 -7.489 1.00 0.17 H new ATOM 0 HB2 ALA A 3 6.341 3.145 -8.415 1.00 0.17 H new ATOM 0 HB3 ALA A 3 7.728 2.033 -8.500 1.00 0.17 H new ATOM 32 N ILE A 4 8.104 2.186 -4.536 1.00 0.10 N ATOM 33 CA ILE A 4 8.883 1.461 -3.550 1.00 0.10 C ATOM 34 C ILE A 4 8.403 0.022 -3.400 1.00 0.09 C ATOM 35 O ILE A 4 9.091 -0.816 -2.817 1.00 0.11 O ATOM 36 CB ILE A 4 8.807 2.166 -2.186 1.00 0.11 C ATOM 37 CG1 ILE A 4 7.391 2.092 -1.614 1.00 0.12 C ATOM 38 CG2 ILE A 4 9.257 3.609 -2.327 1.00 0.14 C ATOM 39 CD1 ILE A 4 7.250 2.693 -0.233 1.00 0.15 C ATOM 0 H ILE A 4 7.310 2.693 -4.144 1.00 0.10 H new ATOM 0 HA ILE A 4 9.915 1.445 -3.900 1.00 0.10 H new ATOM 0 HB ILE A 4 9.473 1.657 -1.490 1.00 0.11 H new ATOM 0 HG12 ILE A 4 6.709 2.605 -2.293 1.00 0.12 H new ATOM 0 HG13 ILE A 4 7.080 1.048 -1.578 1.00 0.12 H new ATOM 0 HG21 ILE A 4 9.201 4.104 -1.357 1.00 0.14 H new ATOM 0 HG22 ILE A 4 10.285 3.636 -2.689 1.00 0.14 H new ATOM 0 HG23 ILE A 4 8.609 4.125 -3.035 1.00 0.14 H new ATOM 0 HD11 ILE A 4 6.216 2.600 0.100 1.00 0.15 H new ATOM 0 HD12 ILE A 4 7.904 2.166 0.462 1.00 0.15 H new ATOM 0 HD13 ILE A 4 7.528 3.746 -0.265 1.00 0.15 H new ATOM 51 N GLY A 5 7.222 -0.260 -3.916 1.00 0.09 N ATOM 52 CA GLY A 5 6.680 -1.599 -3.831 1.00 0.09 C ATOM 53 C GLY A 5 5.528 -1.796 -4.775 1.00 0.08 C ATOM 54 O GLY A 5 5.109 -0.856 -5.446 1.00 0.10 O ATOM 0 H GLY A 5 6.625 0.415 -4.394 1.00 0.09 H new ATOM 0 HA2 GLY A 5 7.463 -2.323 -4.057 1.00 0.09 H new ATOM 0 HA3 GLY A 5 6.351 -1.794 -2.810 1.00 0.09 H new ATOM 58 N PHE A 6 5.019 -3.013 -4.833 1.00 0.08 N ATOM 59 CA PHE A 6 3.955 -3.351 -5.760 1.00 0.08 C ATOM 60 C PHE A 6 2.998 -4.347 -5.134 1.00 0.09 C ATOM 61 O PHE A 6 3.387 -5.161 -4.299 1.00 0.10 O ATOM 62 CB PHE A 6 4.541 -3.929 -7.044 1.00 0.09 C ATOM 63 CG PHE A 6 5.362 -2.936 -7.812 1.00 0.11 C ATOM 64 CD1 PHE A 6 4.793 -2.145 -8.806 1.00 0.15 C ATOM 65 CD2 PHE A 6 6.712 -2.804 -7.550 1.00 0.13 C ATOM 66 CE1 PHE A 6 5.564 -1.248 -9.514 1.00 0.18 C ATOM 67 CE2 PHE A 6 7.486 -1.908 -8.258 1.00 0.16 C ATOM 68 CZ PHE A 6 6.849 -1.066 -9.230 1.00 0.20 C ATOM 0 H PHE A 6 5.328 -3.788 -4.245 1.00 0.08 H new ATOM 0 HA PHE A 6 3.404 -2.441 -5.998 1.00 0.08 H new ATOM 0 HB2 PHE A 6 5.160 -4.792 -6.798 1.00 0.09 H new ATOM 0 HB3 PHE A 6 3.730 -4.289 -7.677 1.00 0.09 H new ATOM 0 HD1 PHE A 6 3.739 -2.235 -9.024 1.00 0.15 H new ATOM 0 HD2 PHE A 6 7.167 -3.410 -6.781 1.00 0.13 H new ATOM 0 HE1 PHE A 6 5.114 -0.682 -10.316 1.00 0.18 H new ATOM 0 HE2 PHE A 6 8.550 -1.842 -8.084 1.00 0.16 H new ATOM 0 HZ PHE A 6 7.411 -0.289 -9.728 1.00 0.20 H new ATOM 78 N ILE A 7 1.747 -4.271 -5.540 1.00 0.09 N ATOM 79 CA ILE A 7 0.713 -5.145 -5.000 1.00 0.09 C ATOM 80 C ILE A 7 0.819 -6.539 -5.597 1.00 0.11 C ATOM 81 O ILE A 7 0.823 -6.697 -6.814 1.00 0.14 O ATOM 82 CB ILE A 7 -0.699 -4.608 -5.292 1.00 0.10 C ATOM 83 CG1 ILE A 7 -0.803 -3.120 -4.952 1.00 0.11 C ATOM 84 CG2 ILE A 7 -1.747 -5.408 -4.523 1.00 0.10 C ATOM 85 CD1 ILE A 7 -0.587 -2.792 -3.497 1.00 0.11 C ATOM 0 H ILE A 7 1.416 -3.612 -6.245 1.00 0.09 H new ATOM 0 HA ILE A 7 0.870 -5.181 -3.922 1.00 0.09 H new ATOM 0 HB ILE A 7 -0.889 -4.724 -6.359 1.00 0.10 H new ATOM 0 HG12 ILE A 7 -0.071 -2.573 -5.547 1.00 0.11 H new ATOM 0 HG13 ILE A 7 -1.788 -2.761 -5.249 1.00 0.11 H new ATOM 0 HG21 ILE A 7 -2.739 -5.013 -4.742 1.00 0.10 H new ATOM 0 HG22 ILE A 7 -1.698 -6.455 -4.823 1.00 0.10 H new ATOM 0 HG23 ILE A 7 -1.553 -5.328 -3.453 1.00 0.10 H new ATOM 0 HD11 ILE A 7 -0.679 -1.716 -3.349 1.00 0.11 H new ATOM 0 HD12 ILE A 7 -1.334 -3.307 -2.893 1.00 0.11 H new ATOM 0 HD13 ILE A 7 0.409 -3.116 -3.195 1.00 0.11 H new ATOM 97 N THR A 8 0.901 -7.546 -4.750 1.00 0.12 N ATOM 98 CA THR A 8 0.948 -8.921 -5.224 1.00 0.15 C ATOM 99 C THR A 8 -0.263 -9.701 -4.737 1.00 0.16 C ATOM 100 O THR A 8 -0.594 -10.763 -5.264 1.00 0.20 O ATOM 101 CB THR A 8 2.242 -9.603 -4.762 1.00 0.16 C ATOM 102 OG1 THR A 8 2.350 -9.529 -3.335 1.00 0.17 O ATOM 103 CG2 THR A 8 3.442 -8.924 -5.398 1.00 0.17 C ATOM 0 H THR A 8 0.936 -7.443 -3.736 1.00 0.12 H new ATOM 0 HA THR A 8 0.931 -8.906 -6.314 1.00 0.15 H new ATOM 0 HB THR A 8 2.217 -10.649 -5.068 1.00 0.16 H new ATOM 0 HG1 THR A 8 3.177 -9.968 -3.046 1.00 0.17 H new ATOM 0 HG21 THR A 8 4.357 -9.414 -5.065 1.00 0.17 H new ATOM 0 HG22 THR A 8 3.367 -8.995 -6.483 1.00 0.17 H new ATOM 0 HG23 THR A 8 3.465 -7.875 -5.103 1.00 0.17 H new ATOM 111 N LYS A 9 -0.924 -9.153 -3.734 1.00 0.15 N ATOM 112 CA LYS A 9 -2.163 -9.708 -3.233 1.00 0.17 C ATOM 113 C LYS A 9 -3.061 -8.567 -2.791 1.00 0.14 C ATOM 114 O LYS A 9 -2.578 -7.558 -2.287 1.00 0.17 O ATOM 115 CB LYS A 9 -1.904 -10.664 -2.069 1.00 0.22 C ATOM 116 CG LYS A 9 -3.117 -11.482 -1.679 1.00 0.33 C ATOM 117 CD LYS A 9 -2.864 -12.278 -0.417 1.00 1.11 C ATOM 118 CE LYS A 9 -4.011 -13.225 -0.117 1.00 1.47 C ATOM 119 NZ LYS A 9 -3.779 -14.004 1.125 1.00 2.36 N ATOM 0 H LYS A 9 -0.616 -8.312 -3.246 1.00 0.15 H new ATOM 0 HA LYS A 9 -2.649 -10.279 -4.024 1.00 0.17 H new ATOM 0 HB2 LYS A 9 -1.091 -11.339 -2.337 1.00 0.22 H new ATOM 0 HB3 LYS A 9 -1.569 -10.090 -1.205 1.00 0.22 H new ATOM 0 HG2 LYS A 9 -3.971 -10.821 -1.529 1.00 0.33 H new ATOM 0 HG3 LYS A 9 -3.378 -12.159 -2.492 1.00 0.33 H new ATOM 0 HD2 LYS A 9 -1.940 -12.846 -0.523 1.00 1.11 H new ATOM 0 HD3 LYS A 9 -2.724 -11.597 0.422 1.00 1.11 H new ATOM 0 HE2 LYS A 9 -4.935 -12.656 -0.020 1.00 1.47 H new ATOM 0 HE3 LYS A 9 -4.144 -13.910 -0.955 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 -4.586 -14.638 1.293 1.00 2.36 H new ATOM 0 HZ2 LYS A 9 -2.911 -14.568 1.024 1.00 2.36 H new ATOM 0 HZ3 LYS A 9 -3.677 -13.353 1.929 1.00 2.36 H new ATOM 133 N LEU A 10 -4.352 -8.711 -3.001 1.00 0.13 N ATOM 134 CA LEU A 10 -5.291 -7.646 -2.706 1.00 0.13 C ATOM 135 C LEU A 10 -6.704 -8.188 -2.572 1.00 0.13 C ATOM 136 O LEU A 10 -7.118 -9.061 -3.333 1.00 0.17 O ATOM 137 CB LEU A 10 -5.226 -6.593 -3.811 1.00 0.13 C ATOM 138 CG LEU A 10 -6.232 -5.452 -3.702 1.00 0.16 C ATOM 139 CD1 LEU A 10 -5.555 -4.145 -4.036 1.00 0.20 C ATOM 140 CD2 LEU A 10 -7.414 -5.680 -4.634 1.00 0.18 C ATOM 0 H LEU A 10 -4.778 -9.558 -3.376 1.00 0.13 H new ATOM 0 HA LEU A 10 -5.019 -7.190 -1.754 1.00 0.13 H new ATOM 0 HB2 LEU A 10 -4.223 -6.167 -3.822 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -5.372 -7.091 -4.770 1.00 0.13 H new ATOM 0 HG LEU A 10 -6.607 -5.416 -2.679 1.00 0.16 H new ATOM 0 HD11 LEU A 10 -6.276 -3.331 -3.957 1.00 0.20 H new ATOM 0 HD12 LEU A 10 -4.735 -3.972 -3.339 1.00 0.20 H new ATOM 0 HD13 LEU A 10 -5.165 -4.187 -5.053 1.00 0.20 H new ATOM 0 HD21 LEU A 10 -8.118 -4.853 -4.538 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -7.060 -5.738 -5.663 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -7.912 -6.613 -4.369 1.00 0.18 H new ATOM 152 N ASP A 11 -7.430 -7.675 -1.594 1.00 0.14 N ATOM 153 CA ASP A 11 -8.820 -8.067 -1.388 1.00 0.16 C ATOM 154 C ASP A 11 -9.660 -6.902 -0.921 1.00 0.16 C ATOM 155 O ASP A 11 -9.184 -6.026 -0.200 1.00 0.19 O ATOM 156 CB ASP A 11 -8.927 -9.217 -0.377 1.00 0.25 C ATOM 157 CG ASP A 11 -10.057 -9.055 0.632 1.00 1.08 C ATOM 158 OD1 ASP A 11 -9.801 -8.545 1.744 1.00 1.94 O ATOM 159 OD2 ASP A 11 -11.205 -9.453 0.322 1.00 1.41 O ATOM 0 H ASP A 11 -7.083 -6.985 -0.928 1.00 0.14 H new ATOM 0 HA ASP A 11 -9.201 -8.406 -2.351 1.00 0.16 H new ATOM 0 HB2 ASP A 11 -9.070 -10.151 -0.920 1.00 0.25 H new ATOM 0 HB3 ASP A 11 -7.983 -9.302 0.161 1.00 0.25 H new ATOM 164 N GLY A 12 -10.901 -6.896 -1.365 1.00 0.23 N ATOM 165 CA GLY A 12 -11.884 -6.019 -0.794 1.00 0.23 C ATOM 166 C GLY A 12 -11.815 -4.596 -1.308 1.00 0.20 C ATOM 167 O GLY A 12 -11.478 -4.355 -2.468 1.00 0.27 O ATOM 0 H GLY A 12 -11.245 -7.491 -2.119 1.00 0.23 H new ATOM 0 HA2 GLY A 12 -12.876 -6.420 -0.999 1.00 0.23 H new ATOM 0 HA3 GLY A 12 -11.762 -6.009 0.289 1.00 0.23 H new ATOM 171 N SER A 13 -12.132 -3.656 -0.430 1.00 0.18 N ATOM 172 CA SER A 13 -12.205 -2.253 -0.775 1.00 0.18 C ATOM 173 C SER A 13 -10.957 -1.521 -0.295 1.00 0.15 C ATOM 174 O SER A 13 -10.704 -1.440 0.910 1.00 0.19 O ATOM 175 CB SER A 13 -13.447 -1.659 -0.127 1.00 0.23 C ATOM 176 OG SER A 13 -14.599 -2.415 -0.460 1.00 1.16 O ATOM 0 H SER A 13 -12.347 -3.852 0.548 1.00 0.18 H new ATOM 0 HA SER A 13 -12.264 -2.143 -1.858 1.00 0.18 H new ATOM 0 HB2 SER A 13 -13.322 -1.636 0.956 1.00 0.23 H new ATOM 0 HB3 SER A 13 -13.576 -0.628 -0.455 1.00 0.23 H new ATOM 0 HG SER A 13 -15.386 -2.018 -0.032 1.00 1.16 H new ATOM 182 N VAL A 14 -10.175 -1.000 -1.233 1.00 0.13 N ATOM 183 CA VAL A 14 -8.916 -0.356 -0.895 1.00 0.12 C ATOM 184 C VAL A 14 -8.739 0.963 -1.647 1.00 0.11 C ATOM 185 O VAL A 14 -9.297 1.171 -2.725 1.00 0.13 O ATOM 186 CB VAL A 14 -7.697 -1.262 -1.174 1.00 0.16 C ATOM 187 CG1 VAL A 14 -7.920 -2.663 -0.628 1.00 0.19 C ATOM 188 CG2 VAL A 14 -7.380 -1.295 -2.656 1.00 0.20 C ATOM 0 H VAL A 14 -10.391 -1.012 -2.230 1.00 0.13 H new ATOM 0 HA VAL A 14 -8.962 -0.159 0.176 1.00 0.12 H new ATOM 0 HB VAL A 14 -6.836 -0.840 -0.656 1.00 0.16 H new ATOM 0 HG11 VAL A 14 -7.046 -3.279 -0.839 1.00 0.19 H new ATOM 0 HG12 VAL A 14 -8.077 -2.613 0.449 1.00 0.19 H new ATOM 0 HG13 VAL A 14 -8.797 -3.103 -1.103 1.00 0.19 H new ATOM 0 HG21 VAL A 14 -6.518 -1.939 -2.829 1.00 0.20 H new ATOM 0 HG22 VAL A 14 -8.239 -1.683 -3.203 1.00 0.20 H new ATOM 0 HG23 VAL A 14 -7.155 -0.286 -3.002 1.00 0.20 H new ATOM 198 N THR A 15 -7.966 1.843 -1.044 1.00 0.10 N ATOM 199 CA THR A 15 -7.668 3.159 -1.585 1.00 0.10 C ATOM 200 C THR A 15 -6.290 3.585 -1.114 1.00 0.10 C ATOM 201 O THR A 15 -5.789 3.044 -0.136 1.00 0.10 O ATOM 202 CB THR A 15 -8.712 4.201 -1.126 1.00 0.13 C ATOM 203 OG1 THR A 15 -9.472 3.686 -0.019 1.00 0.17 O ATOM 204 CG2 THR A 15 -9.650 4.568 -2.262 1.00 0.17 C ATOM 0 H THR A 15 -7.517 1.662 -0.146 1.00 0.10 H new ATOM 0 HA THR A 15 -7.698 3.103 -2.673 1.00 0.10 H new ATOM 0 HB THR A 15 -8.178 5.098 -0.813 1.00 0.13 H new ATOM 0 HG1 THR A 15 -8.934 3.029 0.470 1.00 0.17 H new ATOM 0 HG21 THR A 15 -10.375 5.303 -1.912 1.00 0.17 H new ATOM 0 HG22 THR A 15 -9.075 4.989 -3.087 1.00 0.17 H new ATOM 0 HG23 THR A 15 -10.174 3.676 -2.604 1.00 0.17 H new ATOM 212 N VAL A 16 -5.653 4.509 -1.811 1.00 0.10 N ATOM 213 CA VAL A 16 -4.413 5.076 -1.305 1.00 0.11 C ATOM 214 C VAL A 16 -4.418 6.592 -1.443 1.00 0.11 C ATOM 215 O VAL A 16 -4.904 7.139 -2.432 1.00 0.12 O ATOM 216 CB VAL A 16 -3.155 4.471 -1.980 1.00 0.12 C ATOM 217 CG1 VAL A 16 -2.778 5.198 -3.251 1.00 0.12 C ATOM 218 CG2 VAL A 16 -1.980 4.456 -1.020 1.00 0.16 C ATOM 0 H VAL A 16 -5.964 4.877 -2.710 1.00 0.10 H new ATOM 0 HA VAL A 16 -4.359 4.815 -0.248 1.00 0.11 H new ATOM 0 HB VAL A 16 -3.408 3.446 -2.251 1.00 0.12 H new ATOM 0 HG11 VAL A 16 -1.891 4.736 -3.685 1.00 0.12 H new ATOM 0 HG12 VAL A 16 -3.602 5.140 -3.962 1.00 0.12 H new ATOM 0 HG13 VAL A 16 -2.568 6.243 -3.024 1.00 0.12 H new ATOM 0 HG21 VAL A 16 -1.110 4.027 -1.517 1.00 0.16 H new ATOM 0 HG22 VAL A 16 -1.753 5.475 -0.706 1.00 0.16 H new ATOM 0 HG23 VAL A 16 -2.232 3.855 -0.146 1.00 0.16 H new ATOM 228 N GLN A 17 -3.916 7.250 -0.416 1.00 0.12 N ATOM 229 CA GLN A 17 -3.798 8.693 -0.381 1.00 0.12 C ATOM 230 C GLN A 17 -2.347 9.090 -0.536 1.00 0.13 C ATOM 231 O GLN A 17 -1.583 9.034 0.422 1.00 0.13 O ATOM 232 CB GLN A 17 -4.345 9.228 0.941 1.00 0.14 C ATOM 233 CG GLN A 17 -5.675 9.928 0.790 1.00 0.21 C ATOM 234 CD GLN A 17 -6.224 10.442 2.106 1.00 0.29 C ATOM 235 OE1 GLN A 17 -5.471 10.788 3.013 1.00 0.50 O ATOM 236 NE2 GLN A 17 -7.538 10.503 2.217 1.00 0.51 N ATOM 0 H GLN A 17 -3.574 6.790 0.428 1.00 0.12 H new ATOM 0 HA GLN A 17 -4.375 9.119 -1.202 1.00 0.12 H new ATOM 0 HB2 GLN A 17 -4.453 8.402 1.644 1.00 0.14 H new ATOM 0 HB3 GLN A 17 -3.623 9.921 1.373 1.00 0.14 H new ATOM 0 HG2 GLN A 17 -5.564 10.763 0.098 1.00 0.21 H new ATOM 0 HG3 GLN A 17 -6.394 9.239 0.346 1.00 0.21 H new ATOM 0 HE21 GLN A 17 -8.130 10.206 1.441 1.00 0.51 H new ATOM 0 HE22 GLN A 17 -7.962 10.847 3.079 1.00 0.51 H new ATOM 245 N SER A 18 -1.967 9.482 -1.737 1.00 0.16 N ATOM 246 CA SER A 18 -0.584 9.851 -2.009 1.00 0.21 C ATOM 247 C SER A 18 -0.173 11.067 -1.175 1.00 0.24 C ATOM 248 O SER A 18 -0.981 11.610 -0.421 1.00 0.25 O ATOM 249 CB SER A 18 -0.384 10.125 -3.506 1.00 0.28 C ATOM 250 OG SER A 18 0.944 10.532 -3.795 1.00 1.25 O ATOM 0 H SER A 18 -2.592 9.554 -2.540 1.00 0.16 H new ATOM 0 HA SER A 18 0.055 9.015 -1.726 1.00 0.21 H new ATOM 0 HB2 SER A 18 -0.620 9.226 -4.075 1.00 0.28 H new ATOM 0 HB3 SER A 18 -1.080 10.899 -3.830 1.00 0.28 H new ATOM 0 HG SER A 18 1.034 10.696 -4.757 1.00 1.25 H new ATOM 256 N ILE A 19 1.061 11.506 -1.325 1.00 0.29 N ATOM 257 CA ILE A 19 1.578 12.613 -0.527 1.00 0.33 C ATOM 258 C ILE A 19 0.782 13.895 -0.763 1.00 0.40 C ATOM 259 O ILE A 19 0.622 14.719 0.136 1.00 0.59 O ATOM 260 CB ILE A 19 3.066 12.870 -0.805 1.00 0.37 C ATOM 261 CG1 ILE A 19 3.326 13.002 -2.305 1.00 0.44 C ATOM 262 CG2 ILE A 19 3.912 11.755 -0.212 1.00 0.37 C ATOM 263 CD1 ILE A 19 4.790 13.158 -2.647 1.00 0.53 C ATOM 0 H ILE A 19 1.729 11.117 -1.991 1.00 0.29 H new ATOM 0 HA ILE A 19 1.467 12.319 0.517 1.00 0.33 H new ATOM 0 HB ILE A 19 3.346 13.811 -0.331 1.00 0.37 H new ATOM 0 HG12 ILE A 19 2.933 12.122 -2.814 1.00 0.44 H new ATOM 0 HG13 ILE A 19 2.777 13.863 -2.687 1.00 0.44 H new ATOM 0 HG21 ILE A 19 4.965 11.949 -0.416 1.00 0.37 H new ATOM 0 HG22 ILE A 19 3.753 11.712 0.866 1.00 0.37 H new ATOM 0 HG23 ILE A 19 3.625 10.803 -0.660 1.00 0.37 H new ATOM 0 HD11 ILE A 19 4.904 13.246 -3.727 1.00 0.53 H new ATOM 0 HD12 ILE A 19 5.182 14.054 -2.166 1.00 0.53 H new ATOM 0 HD13 ILE A 19 5.341 12.286 -2.294 1.00 0.53 H new ATOM 275 N ASN A 20 0.255 14.035 -1.970 1.00 0.40 N ATOM 276 CA ASN A 20 -0.568 15.186 -2.323 1.00 0.46 C ATOM 277 C ASN A 20 -2.002 15.010 -1.819 1.00 0.40 C ATOM 278 O ASN A 20 -2.829 15.914 -1.930 1.00 0.49 O ATOM 279 CB ASN A 20 -0.560 15.398 -3.843 1.00 0.56 C ATOM 280 CG ASN A 20 -0.840 14.120 -4.611 1.00 0.95 C ATOM 281 OD1 ASN A 20 -1.520 13.219 -4.121 1.00 1.96 O ATOM 282 ND2 ASN A 20 -0.308 14.027 -5.817 1.00 0.83 N ATOM 0 H ASN A 20 0.383 13.363 -2.726 1.00 0.40 H new ATOM 0 HA ASN A 20 -0.145 16.067 -1.841 1.00 0.46 H new ATOM 0 HB2 ASN A 20 -1.307 16.147 -4.106 1.00 0.56 H new ATOM 0 HB3 ASN A 20 0.409 15.795 -4.146 1.00 0.56 H new ATOM 0 HD21 ASN A 20 -0.455 13.187 -6.376 1.00 0.83 H new ATOM 0 HD22 ASN A 20 0.250 14.796 -6.189 1.00 0.83 H new ATOM 289 N GLY A 21 -2.292 13.826 -1.290 1.00 0.31 N ATOM 290 CA GLY A 21 -3.593 13.566 -0.700 1.00 0.29 C ATOM 291 C GLY A 21 -4.551 12.928 -1.677 1.00 0.27 C ATOM 292 O GLY A 21 -5.704 12.659 -1.344 1.00 0.32 O ATOM 0 H GLY A 21 -1.646 13.038 -1.259 1.00 0.31 H new ATOM 0 HA2 GLY A 21 -3.473 12.914 0.165 1.00 0.29 H new ATOM 0 HA3 GLY A 21 -4.018 14.502 -0.337 1.00 0.29 H new ATOM 296 N GLN A 22 -4.067 12.683 -2.884 1.00 0.26 N ATOM 297 CA GLN A 22 -4.875 12.081 -3.930 1.00 0.25 C ATOM 298 C GLN A 22 -5.237 10.644 -3.594 1.00 0.19 C ATOM 299 O GLN A 22 -4.360 9.804 -3.388 1.00 0.18 O ATOM 300 CB GLN A 22 -4.136 12.131 -5.263 1.00 0.32 C ATOM 301 CG GLN A 22 -4.238 13.472 -5.968 1.00 0.48 C ATOM 302 CD GLN A 22 -5.670 13.835 -6.303 1.00 1.39 C ATOM 303 OE1 GLN A 22 -6.181 13.484 -7.368 1.00 2.21 O ATOM 304 NE2 GLN A 22 -6.330 14.542 -5.401 1.00 2.08 N ATOM 0 H GLN A 22 -3.109 12.894 -3.164 1.00 0.26 H new ATOM 0 HA GLN A 22 -5.799 12.655 -4.007 1.00 0.25 H new ATOM 0 HB2 GLN A 22 -3.085 11.898 -5.094 1.00 0.32 H new ATOM 0 HB3 GLN A 22 -4.533 11.355 -5.918 1.00 0.32 H new ATOM 0 HG2 GLN A 22 -3.807 14.247 -5.334 1.00 0.48 H new ATOM 0 HG3 GLN A 22 -3.648 13.445 -6.884 1.00 0.48 H new ATOM 0 HE21 GLN A 22 -5.872 14.814 -4.531 1.00 2.08 H new ATOM 0 HE22 GLN A 22 -7.297 14.816 -5.575 1.00 2.08 H new ATOM 313 N GLU A 23 -6.531 10.377 -3.531 1.00 0.21 N ATOM 314 CA GLU A 23 -7.032 9.036 -3.282 1.00 0.16 C ATOM 315 C GLU A 23 -7.321 8.318 -4.595 1.00 0.19 C ATOM 316 O GLU A 23 -8.156 8.758 -5.388 1.00 0.28 O ATOM 317 CB GLU A 23 -8.300 9.100 -2.427 1.00 0.19 C ATOM 318 CG GLU A 23 -9.098 7.815 -2.400 1.00 0.58 C ATOM 319 CD GLU A 23 -10.504 8.030 -1.883 1.00 0.78 C ATOM 320 OE1 GLU A 23 -11.415 8.254 -2.705 1.00 1.00 O ATOM 321 OE2 GLU A 23 -10.703 7.987 -0.652 1.00 0.97 O ATOM 0 H GLU A 23 -7.260 11.080 -3.650 1.00 0.21 H new ATOM 0 HA GLU A 23 -6.268 8.476 -2.744 1.00 0.16 H new ATOM 0 HB2 GLU A 23 -8.023 9.363 -1.406 1.00 0.19 H new ATOM 0 HB3 GLU A 23 -8.937 9.902 -2.801 1.00 0.19 H new ATOM 0 HG2 GLU A 23 -9.142 7.395 -3.405 1.00 0.58 H new ATOM 0 HG3 GLU A 23 -8.588 7.085 -1.771 1.00 0.58 H new ATOM 328 N ARG A 24 -6.618 7.222 -4.825 1.00 0.21 N ATOM 329 CA ARG A 24 -6.880 6.382 -5.982 1.00 0.30 C ATOM 330 C ARG A 24 -7.251 4.992 -5.513 1.00 0.27 C ATOM 331 O ARG A 24 -7.068 4.656 -4.339 1.00 0.33 O ATOM 332 CB ARG A 24 -5.657 6.300 -6.897 1.00 0.43 C ATOM 333 CG ARG A 24 -4.545 5.426 -6.355 1.00 0.45 C ATOM 334 CD ARG A 24 -3.277 5.565 -7.180 1.00 0.51 C ATOM 335 NE ARG A 24 -2.244 4.640 -6.730 1.00 0.66 N ATOM 336 CZ ARG A 24 -1.139 5.007 -6.080 1.00 0.75 C ATOM 337 NH1 ARG A 24 -0.911 6.283 -5.817 1.00 1.55 N ATOM 338 NH2 ARG A 24 -0.263 4.091 -5.688 1.00 1.22 N ATOM 0 H ARG A 24 -5.861 6.893 -4.226 1.00 0.21 H new ATOM 0 HA ARG A 24 -7.700 6.822 -6.549 1.00 0.30 H new ATOM 0 HB2 ARG A 24 -5.967 5.916 -7.869 1.00 0.43 H new ATOM 0 HB3 ARG A 24 -5.269 7.305 -7.060 1.00 0.43 H new ATOM 0 HG2 ARG A 24 -4.339 5.698 -5.320 1.00 0.45 H new ATOM 0 HG3 ARG A 24 -4.867 4.385 -6.353 1.00 0.45 H new ATOM 0 HD2 ARG A 24 -3.502 5.378 -8.230 1.00 0.51 H new ATOM 0 HD3 ARG A 24 -2.907 6.588 -7.111 1.00 0.51 H new ATOM 0 HE ARG A 24 -2.375 3.647 -6.925 1.00 0.66 H new ATOM 0 HH11 ARG A 24 -1.582 6.992 -6.112 1.00 1.55 H new ATOM 0 HH12 ARG A 24 -0.064 6.558 -5.319 1.00 1.55 H new ATOM 0 HH21 ARG A 24 -0.434 3.105 -5.884 1.00 1.22 H new ATOM 0 HH22 ARG A 24 0.582 4.373 -5.191 1.00 1.22 H new ATOM 352 N VAL A 25 -7.753 4.182 -6.424 1.00 0.26 N ATOM 353 CA VAL A 25 -8.089 2.812 -6.090 1.00 0.25 C ATOM 354 C VAL A 25 -6.914 1.919 -6.431 1.00 0.23 C ATOM 355 O VAL A 25 -6.266 2.085 -7.467 1.00 0.32 O ATOM 356 CB VAL A 25 -9.371 2.301 -6.799 1.00 0.31 C ATOM 357 CG1 VAL A 25 -9.161 2.115 -8.295 1.00 0.35 C ATOM 358 CG2 VAL A 25 -9.848 1.003 -6.166 1.00 0.32 C ATOM 0 H VAL A 25 -7.936 4.445 -7.392 1.00 0.26 H new ATOM 0 HA VAL A 25 -8.301 2.781 -5.021 1.00 0.25 H new ATOM 0 HB VAL A 25 -10.139 3.064 -6.670 1.00 0.31 H new ATOM 0 HG11 VAL A 25 -10.084 1.756 -8.750 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -8.881 3.068 -8.744 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -8.367 1.387 -8.463 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -10.748 0.659 -6.676 1.00 0.32 H new ATOM 0 HG22 VAL A 25 -9.068 0.246 -6.256 1.00 0.32 H new ATOM 0 HG23 VAL A 25 -10.070 1.172 -5.112 1.00 0.32 H new ATOM 368 N LEU A 26 -6.611 1.005 -5.544 1.00 0.16 N ATOM 369 CA LEU A 26 -5.469 0.146 -5.740 1.00 0.15 C ATOM 370 C LEU A 26 -5.875 -1.178 -6.334 1.00 0.15 C ATOM 371 O LEU A 26 -7.009 -1.631 -6.167 1.00 0.28 O ATOM 372 CB LEU A 26 -4.703 -0.051 -4.441 1.00 0.15 C ATOM 373 CG LEU A 26 -3.928 1.176 -3.974 1.00 0.17 C ATOM 374 CD1 LEU A 26 -2.756 0.750 -3.123 1.00 0.23 C ATOM 375 CD2 LEU A 26 -3.452 1.991 -5.165 1.00 0.32 C ATOM 0 H LEU A 26 -7.134 0.836 -4.685 1.00 0.16 H new ATOM 0 HA LEU A 26 -4.804 0.638 -6.450 1.00 0.15 H new ATOM 0 HB2 LEU A 26 -5.406 -0.341 -3.660 1.00 0.15 H new ATOM 0 HB3 LEU A 26 -4.006 -0.880 -4.567 1.00 0.15 H new ATOM 0 HG LEU A 26 -4.589 1.802 -3.375 1.00 0.17 H new ATOM 0 HD11 LEU A 26 -2.207 1.632 -2.793 1.00 0.23 H new ATOM 0 HD12 LEU A 26 -3.118 0.201 -2.254 1.00 0.23 H new ATOM 0 HD13 LEU A 26 -2.096 0.109 -3.707 1.00 0.23 H new ATOM 0 HD21 LEU A 26 -2.901 2.863 -4.812 1.00 0.32 H new ATOM 0 HD22 LEU A 26 -2.801 1.378 -5.789 1.00 0.32 H new ATOM 0 HD23 LEU A 26 -4.312 2.318 -5.750 1.00 0.32 H new ATOM 387 N LYS A 27 -4.940 -1.788 -7.034 1.00 0.30 N ATOM 388 CA LYS A 27 -5.210 -3.006 -7.777 1.00 0.27 C ATOM 389 C LYS A 27 -4.050 -3.949 -7.591 1.00 0.21 C ATOM 390 O LYS A 27 -3.104 -3.626 -6.885 1.00 0.26 O ATOM 391 CB LYS A 27 -5.371 -2.709 -9.270 1.00 0.42 C ATOM 392 CG LYS A 27 -6.047 -1.402 -9.578 1.00 0.61 C ATOM 393 CD LYS A 27 -6.282 -1.271 -11.065 1.00 0.83 C ATOM 394 CE LYS A 27 -6.934 0.048 -11.390 1.00 1.09 C ATOM 395 NZ LYS A 27 -8.367 0.073 -10.997 1.00 1.65 N ATOM 0 H LYS A 27 -3.978 -1.458 -7.105 1.00 0.30 H new ATOM 0 HA LYS A 27 -6.135 -3.448 -7.407 1.00 0.27 H new ATOM 0 HB2 LYS A 27 -4.386 -2.712 -9.736 1.00 0.42 H new ATOM 0 HB3 LYS A 27 -5.943 -3.516 -9.728 1.00 0.42 H new ATOM 0 HG2 LYS A 27 -6.997 -1.342 -9.046 1.00 0.61 H new ATOM 0 HG3 LYS A 27 -5.431 -0.574 -9.226 1.00 0.61 H new ATOM 0 HD2 LYS A 27 -5.334 -1.354 -11.596 1.00 0.83 H new ATOM 0 HD3 LYS A 27 -6.914 -2.089 -11.411 1.00 0.83 H new ATOM 0 HE2 LYS A 27 -6.404 0.851 -10.877 1.00 1.09 H new ATOM 0 HE3 LYS A 27 -6.848 0.241 -12.459 1.00 1.09 H new ATOM 0 HZ1 LYS A 27 -8.773 1.004 -11.223 1.00 1.65 H new ATOM 0 HZ2 LYS A 27 -8.883 -0.665 -11.518 1.00 1.65 H new ATOM 0 HZ3 LYS A 27 -8.450 -0.102 -9.975 1.00 1.65 H new ATOM 409 N LEU A 28 -4.098 -5.099 -8.225 1.00 0.19 N ATOM 410 CA LEU A 28 -2.956 -5.985 -8.180 1.00 0.16 C ATOM 411 C LEU A 28 -1.904 -5.478 -9.135 1.00 0.18 C ATOM 412 O LEU A 28 -2.221 -5.002 -10.229 1.00 0.21 O ATOM 413 CB LEU A 28 -3.287 -7.419 -8.554 1.00 0.15 C ATOM 414 CG LEU A 28 -2.472 -8.442 -7.771 1.00 0.16 C ATOM 415 CD1 LEU A 28 -3.243 -8.903 -6.549 1.00 0.23 C ATOM 416 CD2 LEU A 28 -2.072 -9.619 -8.641 1.00 0.15 C ATOM 0 H LEU A 28 -4.894 -5.437 -8.765 1.00 0.19 H new ATOM 0 HA LEU A 28 -2.604 -5.990 -7.148 1.00 0.16 H new ATOM 0 HB2 LEU A 28 -4.348 -7.598 -8.380 1.00 0.15 H new ATOM 0 HB3 LEU A 28 -3.110 -7.561 -9.620 1.00 0.15 H new ATOM 0 HG LEU A 28 -1.552 -7.960 -7.439 1.00 0.16 H new ATOM 0 HD11 LEU A 28 -2.650 -9.633 -5.999 1.00 0.23 H new ATOM 0 HD12 LEU A 28 -3.452 -8.048 -5.907 1.00 0.23 H new ATOM 0 HD13 LEU A 28 -4.182 -9.360 -6.862 1.00 0.23 H new ATOM 0 HD21 LEU A 28 -1.492 -10.328 -8.050 1.00 0.15 H new ATOM 0 HD22 LEU A 28 -2.967 -10.111 -9.022 1.00 0.15 H new ATOM 0 HD23 LEU A 28 -1.469 -9.265 -9.477 1.00 0.15 H new ATOM 428 N GLY A 29 -0.659 -5.570 -8.729 1.00 0.19 N ATOM 429 CA GLY A 29 0.406 -5.111 -9.571 1.00 0.21 C ATOM 430 C GLY A 29 0.536 -3.603 -9.545 1.00 0.19 C ATOM 431 O GLY A 29 1.386 -3.034 -10.230 1.00 0.24 O ATOM 0 H GLY A 29 -0.367 -5.955 -7.831 1.00 0.19 H new ATOM 0 HA2 GLY A 29 1.344 -5.562 -9.248 1.00 0.21 H new ATOM 0 HA3 GLY A 29 0.229 -5.443 -10.594 1.00 0.21 H new ATOM 435 N ASP A 30 -0.314 -2.949 -8.753 1.00 0.19 N ATOM 436 CA ASP A 30 -0.273 -1.502 -8.630 1.00 0.16 C ATOM 437 C ASP A 30 0.923 -1.070 -7.803 1.00 0.13 C ATOM 438 O ASP A 30 1.284 -1.698 -6.807 1.00 0.16 O ATOM 439 CB ASP A 30 -1.590 -0.937 -8.069 1.00 0.21 C ATOM 440 CG ASP A 30 -1.427 0.151 -7.047 1.00 1.17 C ATOM 441 OD1 ASP A 30 -1.573 -0.160 -5.861 1.00 1.92 O ATOM 442 OD2 ASP A 30 -1.238 1.329 -7.439 1.00 1.48 O ATOM 0 H ASP A 30 -1.035 -3.402 -8.191 1.00 0.19 H new ATOM 0 HA ASP A 30 -0.157 -1.085 -9.630 1.00 0.16 H new ATOM 0 HB2 ASP A 30 -2.185 -0.551 -8.897 1.00 0.21 H new ATOM 0 HB3 ASP A 30 -2.157 -1.753 -7.622 1.00 0.21 H new ATOM 447 N PRO A 31 1.581 -0.024 -8.278 1.00 0.12 N ATOM 448 CA PRO A 31 2.782 0.516 -7.666 1.00 0.12 C ATOM 449 C PRO A 31 2.505 1.351 -6.427 1.00 0.13 C ATOM 450 O PRO A 31 1.669 2.253 -6.436 1.00 0.22 O ATOM 451 CB PRO A 31 3.368 1.390 -8.769 1.00 0.19 C ATOM 452 CG PRO A 31 2.201 1.800 -9.604 1.00 0.19 C ATOM 453 CD PRO A 31 1.183 0.709 -9.484 1.00 0.18 C ATOM 0 HA PRO A 31 3.443 -0.278 -7.318 1.00 0.12 H new ATOM 0 HB2 PRO A 31 3.880 2.258 -8.354 1.00 0.19 H new ATOM 0 HB3 PRO A 31 4.101 0.840 -9.359 1.00 0.19 H new ATOM 0 HG2 PRO A 31 1.793 2.750 -9.259 1.00 0.19 H new ATOM 0 HG3 PRO A 31 2.498 1.939 -10.643 1.00 0.19 H new ATOM 0 HD2 PRO A 31 0.175 1.113 -9.390 1.00 0.18 H new ATOM 0 HD3 PRO A 31 1.186 0.063 -10.362 1.00 0.18 H new ATOM 461 N ILE A 32 3.230 1.041 -5.371 1.00 0.10 N ATOM 462 CA ILE A 32 3.186 1.809 -4.147 1.00 0.11 C ATOM 463 C ILE A 32 4.372 2.747 -4.102 1.00 0.11 C ATOM 464 O ILE A 32 5.493 2.357 -4.420 1.00 0.12 O ATOM 465 CB ILE A 32 3.212 0.892 -2.911 1.00 0.11 C ATOM 466 CG1 ILE A 32 1.923 0.083 -2.828 1.00 0.11 C ATOM 467 CG2 ILE A 32 3.426 1.694 -1.639 1.00 0.13 C ATOM 468 CD1 ILE A 32 0.685 0.927 -2.607 1.00 0.13 C ATOM 0 H ILE A 32 3.868 0.246 -5.339 1.00 0.10 H new ATOM 0 HA ILE A 32 2.255 2.376 -4.131 1.00 0.11 H new ATOM 0 HB ILE A 32 4.050 0.203 -3.014 1.00 0.11 H new ATOM 0 HG12 ILE A 32 1.803 -0.487 -3.749 1.00 0.11 H new ATOM 0 HG13 ILE A 32 2.009 -0.638 -2.015 1.00 0.11 H new ATOM 0 HG21 ILE A 32 3.440 1.020 -0.782 1.00 0.13 H new ATOM 0 HG22 ILE A 32 4.376 2.225 -1.699 1.00 0.13 H new ATOM 0 HG23 ILE A 32 2.616 2.413 -1.522 1.00 0.13 H new ATOM 0 HD11 ILE A 32 -0.192 0.281 -2.559 1.00 0.13 H new ATOM 0 HD12 ILE A 32 0.782 1.477 -1.671 1.00 0.13 H new ATOM 0 HD13 ILE A 32 0.572 1.631 -3.432 1.00 0.13 H new ATOM 480 N PHE A 33 4.121 3.971 -3.713 1.00 0.12 N ATOM 481 CA PHE A 33 5.147 4.994 -3.680 1.00 0.13 C ATOM 482 C PHE A 33 5.374 5.449 -2.243 1.00 0.12 C ATOM 483 O PHE A 33 4.489 5.318 -1.392 1.00 0.14 O ATOM 484 CB PHE A 33 4.741 6.169 -4.579 1.00 0.15 C ATOM 485 CG PHE A 33 4.570 5.787 -6.028 1.00 0.17 C ATOM 486 CD1 PHE A 33 5.538 6.101 -6.971 1.00 0.19 C ATOM 487 CD2 PHE A 33 3.433 5.119 -6.445 1.00 0.25 C ATOM 488 CE1 PHE A 33 5.369 5.753 -8.299 1.00 0.22 C ATOM 489 CE2 PHE A 33 3.260 4.768 -7.770 1.00 0.29 C ATOM 490 CZ PHE A 33 4.277 5.075 -8.700 1.00 0.25 C ATOM 0 H PHE A 33 3.201 4.291 -3.409 1.00 0.12 H new ATOM 0 HA PHE A 33 6.084 4.586 -4.060 1.00 0.13 H new ATOM 0 HB2 PHE A 33 3.807 6.592 -4.210 1.00 0.15 H new ATOM 0 HB3 PHE A 33 5.496 6.951 -4.504 1.00 0.15 H new ATOM 0 HD1 PHE A 33 6.433 6.623 -6.665 1.00 0.19 H new ATOM 0 HD2 PHE A 33 2.669 4.868 -5.724 1.00 0.25 H new ATOM 0 HE1 PHE A 33 6.122 6.028 -9.023 1.00 0.22 H new ATOM 0 HE2 PHE A 33 2.359 4.266 -8.090 1.00 0.29 H new ATOM 0 HZ PHE A 33 4.179 4.767 -9.730 1.00 0.25 H new ATOM 500 N PHE A 34 6.567 5.957 -1.968 1.00 0.11 N ATOM 501 CA PHE A 34 6.943 6.318 -0.604 1.00 0.11 C ATOM 502 C PHE A 34 6.185 7.558 -0.148 1.00 0.11 C ATOM 503 O PHE A 34 6.447 8.668 -0.617 1.00 0.18 O ATOM 504 CB PHE A 34 8.450 6.573 -0.511 1.00 0.11 C ATOM 505 CG PHE A 34 9.058 6.190 0.811 1.00 0.12 C ATOM 506 CD1 PHE A 34 8.949 7.023 1.911 1.00 0.15 C ATOM 507 CD2 PHE A 34 9.748 4.995 0.947 1.00 0.14 C ATOM 508 CE1 PHE A 34 9.517 6.670 3.121 1.00 0.17 C ATOM 509 CE2 PHE A 34 10.315 4.635 2.147 1.00 0.16 C ATOM 510 CZ PHE A 34 10.200 5.474 3.241 1.00 0.16 C ATOM 0 H PHE A 34 7.290 6.129 -2.666 1.00 0.11 H new ATOM 0 HA PHE A 34 6.683 5.484 0.048 1.00 0.11 H new ATOM 0 HB2 PHE A 34 8.951 6.017 -1.304 1.00 0.11 H new ATOM 0 HB3 PHE A 34 8.641 7.631 -0.693 1.00 0.11 H new ATOM 0 HD1 PHE A 34 8.415 7.958 1.823 1.00 0.15 H new ATOM 0 HD2 PHE A 34 9.842 4.336 0.096 1.00 0.14 H new ATOM 0 HE1 PHE A 34 9.427 7.328 3.972 1.00 0.17 H new ATOM 0 HE2 PHE A 34 10.848 3.700 2.235 1.00 0.16 H new ATOM 0 HZ PHE A 34 10.642 5.195 4.186 1.00 0.16 H new ATOM 520 N GLY A 35 5.257 7.370 0.777 1.00 0.10 N ATOM 521 CA GLY A 35 4.512 8.490 1.305 1.00 0.12 C ATOM 522 C GLY A 35 3.023 8.402 1.039 1.00 0.10 C ATOM 523 O GLY A 35 2.302 9.373 1.256 1.00 0.17 O ATOM 0 H GLY A 35 5.007 6.463 1.170 1.00 0.10 H new ATOM 0 HA2 GLY A 35 4.678 8.553 2.380 1.00 0.12 H new ATOM 0 HA3 GLY A 35 4.898 9.411 0.869 1.00 0.12 H new ATOM 527 N GLU A 36 2.545 7.261 0.564 1.00 0.12 N ATOM 528 CA GLU A 36 1.121 7.121 0.298 1.00 0.11 C ATOM 529 C GLU A 36 0.416 6.463 1.476 1.00 0.11 C ATOM 530 O GLU A 36 0.977 5.608 2.157 1.00 0.16 O ATOM 531 CB GLU A 36 0.867 6.343 -0.993 1.00 0.14 C ATOM 532 CG GLU A 36 1.682 6.852 -2.157 1.00 0.17 C ATOM 533 CD GLU A 36 1.465 6.067 -3.428 1.00 0.28 C ATOM 534 OE1 GLU A 36 1.544 4.825 -3.393 1.00 0.28 O ATOM 535 OE2 GLU A 36 1.236 6.701 -4.475 1.00 0.52 O ATOM 0 H GLU A 36 3.108 6.435 0.359 1.00 0.12 H new ATOM 0 HA GLU A 36 0.708 8.121 0.166 1.00 0.11 H new ATOM 0 HB2 GLU A 36 1.097 5.290 -0.828 1.00 0.14 H new ATOM 0 HB3 GLU A 36 -0.192 6.402 -1.244 1.00 0.14 H new ATOM 0 HG2 GLU A 36 1.432 7.897 -2.337 1.00 0.17 H new ATOM 0 HG3 GLU A 36 2.739 6.818 -1.894 1.00 0.17 H new ATOM 542 N THR A 37 -0.806 6.890 1.713 1.00 0.11 N ATOM 543 CA THR A 37 -1.591 6.434 2.844 1.00 0.12 C ATOM 544 C THR A 37 -2.674 5.460 2.394 1.00 0.11 C ATOM 545 O THR A 37 -3.653 5.859 1.777 1.00 0.12 O ATOM 546 CB THR A 37 -2.251 7.635 3.540 1.00 0.13 C ATOM 547 OG1 THR A 37 -1.258 8.618 3.862 1.00 0.16 O ATOM 548 CG2 THR A 37 -2.960 7.201 4.804 1.00 0.14 C ATOM 0 H THR A 37 -1.288 7.568 1.123 1.00 0.11 H new ATOM 0 HA THR A 37 -0.923 5.924 3.538 1.00 0.12 H new ATOM 0 HB THR A 37 -2.985 8.065 2.858 1.00 0.13 H new ATOM 0 HG1 THR A 37 -1.685 9.382 4.304 1.00 0.16 H new ATOM 0 HG21 THR A 37 -3.419 8.068 5.279 1.00 0.14 H new ATOM 0 HG22 THR A 37 -3.731 6.472 4.556 1.00 0.14 H new ATOM 0 HG23 THR A 37 -2.241 6.751 5.488 1.00 0.14 H new ATOM 556 N VAL A 38 -2.510 4.191 2.709 1.00 0.12 N ATOM 557 CA VAL A 38 -3.444 3.181 2.238 1.00 0.12 C ATOM 558 C VAL A 38 -4.673 3.120 3.138 1.00 0.13 C ATOM 559 O VAL A 38 -4.564 3.110 4.364 1.00 0.16 O ATOM 560 CB VAL A 38 -2.800 1.785 2.152 1.00 0.15 C ATOM 561 CG1 VAL A 38 -3.647 0.872 1.276 1.00 0.15 C ATOM 562 CG2 VAL A 38 -1.378 1.876 1.619 1.00 0.16 C ATOM 0 H VAL A 38 -1.747 3.834 3.284 1.00 0.12 H new ATOM 0 HA VAL A 38 -3.742 3.476 1.232 1.00 0.12 H new ATOM 0 HB VAL A 38 -2.754 1.362 3.155 1.00 0.15 H new ATOM 0 HG11 VAL A 38 -3.183 -0.113 1.221 1.00 0.15 H new ATOM 0 HG12 VAL A 38 -4.645 0.780 1.705 1.00 0.15 H new ATOM 0 HG13 VAL A 38 -3.720 1.295 0.274 1.00 0.15 H new ATOM 0 HG21 VAL A 38 -0.944 0.877 1.567 1.00 0.16 H new ATOM 0 HG22 VAL A 38 -1.390 2.318 0.623 1.00 0.16 H new ATOM 0 HG23 VAL A 38 -0.779 2.498 2.284 1.00 0.16 H new ATOM 572 N LEU A 39 -5.832 3.088 2.505 1.00 0.15 N ATOM 573 CA LEU A 39 -7.114 3.089 3.190 1.00 0.15 C ATOM 574 C LEU A 39 -7.915 1.861 2.797 1.00 0.17 C ATOM 575 O LEU A 39 -8.361 1.742 1.655 1.00 0.27 O ATOM 576 CB LEU A 39 -7.903 4.348 2.812 1.00 0.16 C ATOM 577 CG LEU A 39 -7.183 5.675 3.052 1.00 0.16 C ATOM 578 CD1 LEU A 39 -6.823 6.322 1.726 1.00 0.20 C ATOM 579 CD2 LEU A 39 -8.044 6.608 3.888 1.00 0.27 C ATOM 0 H LEU A 39 -5.911 3.060 1.488 1.00 0.15 H new ATOM 0 HA LEU A 39 -6.937 3.076 4.266 1.00 0.15 H new ATOM 0 HB2 LEU A 39 -8.169 4.285 1.757 1.00 0.16 H new ATOM 0 HB3 LEU A 39 -8.836 4.354 3.376 1.00 0.16 H new ATOM 0 HG LEU A 39 -6.264 5.478 3.603 1.00 0.16 H new ATOM 0 HD11 LEU A 39 -6.311 7.266 1.909 1.00 0.20 H new ATOM 0 HD12 LEU A 39 -6.168 5.657 1.163 1.00 0.20 H new ATOM 0 HD13 LEU A 39 -7.732 6.507 1.153 1.00 0.20 H new ATOM 0 HD21 LEU A 39 -7.514 7.547 4.048 1.00 0.27 H new ATOM 0 HD22 LEU A 39 -8.981 6.804 3.366 1.00 0.27 H new ATOM 0 HD23 LEU A 39 -8.256 6.143 4.851 1.00 0.27 H new ATOM 591 N THR A 40 -8.079 0.944 3.728 1.00 0.14 N ATOM 592 CA THR A 40 -8.893 -0.230 3.487 1.00 0.16 C ATOM 593 C THR A 40 -10.193 -0.112 4.265 1.00 0.18 C ATOM 594 O THR A 40 -10.270 0.634 5.243 1.00 0.22 O ATOM 595 CB THR A 40 -8.160 -1.524 3.888 1.00 0.20 C ATOM 596 OG1 THR A 40 -7.899 -1.524 5.291 1.00 0.23 O ATOM 597 CG2 THR A 40 -6.845 -1.664 3.138 1.00 0.22 C ATOM 0 H THR A 40 -7.660 0.988 4.657 1.00 0.14 H new ATOM 0 HA THR A 40 -9.100 -0.285 2.418 1.00 0.16 H new ATOM 0 HB THR A 40 -8.803 -2.365 3.630 1.00 0.20 H new ATOM 0 HG1 THR A 40 -7.258 -2.234 5.504 1.00 0.23 H new ATOM 0 HG21 THR A 40 -6.350 -2.586 3.441 1.00 0.22 H new ATOM 0 HG22 THR A 40 -7.039 -1.692 2.066 1.00 0.22 H new ATOM 0 HG23 THR A 40 -6.202 -0.814 3.369 1.00 0.22 H new ATOM 605 N GLY A 41 -11.211 -0.833 3.837 1.00 0.22 N ATOM 606 CA GLY A 41 -12.502 -0.738 4.489 1.00 0.27 C ATOM 607 C GLY A 41 -13.152 -2.082 4.730 1.00 0.43 C ATOM 608 O GLY A 41 -13.619 -2.725 3.792 1.00 0.90 O ATOM 0 H GLY A 41 -11.171 -1.483 3.052 1.00 0.22 H new ATOM 0 HA2 GLY A 41 -12.382 -0.224 5.443 1.00 0.27 H new ATOM 0 HA3 GLY A 41 -13.165 -0.126 3.878 1.00 0.27 H new ATOM 637 N SER A 45 -7.728 -6.562 2.326 1.00 0.22 N ATOM 638 CA SER A 45 -6.474 -7.217 2.679 1.00 0.25 C ATOM 639 C SER A 45 -5.493 -7.109 1.529 1.00 0.27 C ATOM 640 O SER A 45 -5.703 -7.677 0.463 1.00 0.49 O ATOM 641 CB SER A 45 -6.708 -8.687 3.002 1.00 0.30 C ATOM 642 OG SER A 45 -7.979 -8.880 3.601 1.00 0.85 O ATOM 0 HA SER A 45 -6.065 -6.721 3.559 1.00 0.25 H new ATOM 0 HB2 SER A 45 -6.639 -9.279 2.089 1.00 0.30 H new ATOM 0 HB3 SER A 45 -5.927 -9.044 3.674 1.00 0.30 H new ATOM 0 HG SER A 45 -8.663 -8.420 3.071 1.00 0.85 H new ATOM 648 N VAL A 46 -4.418 -6.386 1.742 1.00 0.15 N ATOM 649 CA VAL A 46 -3.515 -6.056 0.656 1.00 0.13 C ATOM 650 C VAL A 46 -2.088 -6.463 0.988 1.00 0.14 C ATOM 651 O VAL A 46 -1.654 -6.353 2.127 1.00 0.25 O ATOM 652 CB VAL A 46 -3.563 -4.552 0.364 1.00 0.16 C ATOM 653 CG1 VAL A 46 -2.996 -4.236 -1.011 1.00 0.21 C ATOM 654 CG2 VAL A 46 -4.982 -4.028 0.511 1.00 0.21 C ATOM 0 H VAL A 46 -4.145 -6.015 2.652 1.00 0.15 H new ATOM 0 HA VAL A 46 -3.838 -6.608 -0.226 1.00 0.13 H new ATOM 0 HB VAL A 46 -2.935 -4.044 1.096 1.00 0.16 H new ATOM 0 HG11 VAL A 46 -3.045 -3.161 -1.187 1.00 0.21 H new ATOM 0 HG12 VAL A 46 -1.958 -4.565 -1.061 1.00 0.21 H new ATOM 0 HG13 VAL A 46 -3.578 -4.755 -1.773 1.00 0.21 H new ATOM 0 HG21 VAL A 46 -4.999 -2.959 0.300 1.00 0.21 H new ATOM 0 HG22 VAL A 46 -5.636 -4.546 -0.190 1.00 0.21 H new ATOM 0 HG23 VAL A 46 -5.331 -4.203 1.529 1.00 0.21 H new ATOM 664 N THR A 47 -1.371 -6.944 -0.011 1.00 0.14 N ATOM 665 CA THR A 47 0.017 -7.318 0.151 1.00 0.14 C ATOM 666 C THR A 47 0.897 -6.490 -0.767 1.00 0.12 C ATOM 667 O THR A 47 0.861 -6.635 -1.992 1.00 0.12 O ATOM 668 CB THR A 47 0.233 -8.809 -0.145 1.00 0.16 C ATOM 669 OG1 THR A 47 -0.574 -9.595 0.742 1.00 0.19 O ATOM 670 CG2 THR A 47 1.696 -9.192 0.013 1.00 0.17 C ATOM 0 H THR A 47 -1.735 -7.085 -0.953 1.00 0.14 H new ATOM 0 HA THR A 47 0.290 -7.128 1.189 1.00 0.14 H new ATOM 0 HB THR A 47 -0.059 -9.002 -1.177 1.00 0.16 H new ATOM 0 HG1 THR A 47 -0.437 -10.547 0.552 1.00 0.19 H new ATOM 0 HG21 THR A 47 1.820 -10.253 -0.203 1.00 0.17 H new ATOM 0 HG22 THR A 47 2.302 -8.608 -0.680 1.00 0.17 H new ATOM 0 HG23 THR A 47 2.017 -8.990 1.035 1.00 0.17 H new ATOM 678 N ILE A 48 1.673 -5.618 -0.161 1.00 0.10 N ATOM 679 CA ILE A 48 2.587 -4.767 -0.885 1.00 0.10 C ATOM 680 C ILE A 48 3.983 -5.349 -0.835 1.00 0.10 C ATOM 681 O ILE A 48 4.673 -5.267 0.183 1.00 0.13 O ATOM 682 CB ILE A 48 2.588 -3.346 -0.303 1.00 0.11 C ATOM 683 CG1 ILE A 48 1.207 -2.733 -0.488 1.00 0.12 C ATOM 684 CG2 ILE A 48 3.659 -2.484 -0.964 1.00 0.13 C ATOM 685 CD1 ILE A 48 0.944 -1.539 0.395 1.00 0.15 C ATOM 0 H ILE A 48 1.687 -5.480 0.850 1.00 0.10 H new ATOM 0 HA ILE A 48 2.258 -4.712 -1.923 1.00 0.10 H new ATOM 0 HB ILE A 48 2.822 -3.394 0.760 1.00 0.11 H new ATOM 0 HG12 ILE A 48 1.089 -2.435 -1.530 1.00 0.12 H new ATOM 0 HG13 ILE A 48 0.453 -3.494 -0.287 1.00 0.12 H new ATOM 0 HG21 ILE A 48 3.638 -1.483 -0.533 1.00 0.13 H new ATOM 0 HG22 ILE A 48 4.639 -2.930 -0.797 1.00 0.13 H new ATOM 0 HG23 ILE A 48 3.466 -2.422 -2.035 1.00 0.13 H new ATOM 0 HD11 ILE A 48 -0.060 -1.159 0.204 1.00 0.15 H new ATOM 0 HD12 ILE A 48 1.028 -1.834 1.441 1.00 0.15 H new ATOM 0 HD13 ILE A 48 1.674 -0.759 0.179 1.00 0.15 H new ATOM 697 N ALA A 49 4.377 -5.964 -1.924 1.00 0.09 N ATOM 698 CA ALA A 49 5.700 -6.527 -2.032 1.00 0.10 C ATOM 699 C ALA A 49 6.680 -5.433 -2.424 1.00 0.09 C ATOM 700 O ALA A 49 6.723 -5.004 -3.579 1.00 0.11 O ATOM 701 CB ALA A 49 5.715 -7.659 -3.043 1.00 0.14 C ATOM 0 H ALA A 49 3.795 -6.087 -2.753 1.00 0.09 H new ATOM 0 HA ALA A 49 5.998 -6.940 -1.069 1.00 0.10 H new ATOM 0 HB1 ALA A 49 6.721 -8.072 -3.112 1.00 0.14 H new ATOM 0 HB2 ALA A 49 5.023 -8.439 -2.726 1.00 0.14 H new ATOM 0 HB3 ALA A 49 5.411 -7.280 -4.019 1.00 0.14 H new ATOM 707 N PHE A 50 7.436 -4.959 -1.449 1.00 0.09 N ATOM 708 CA PHE A 50 8.384 -3.883 -1.670 1.00 0.10 C ATOM 709 C PHE A 50 9.481 -4.317 -2.616 1.00 0.12 C ATOM 710 O PHE A 50 9.866 -5.486 -2.660 1.00 0.16 O ATOM 711 CB PHE A 50 8.982 -3.412 -0.349 1.00 0.11 C ATOM 712 CG PHE A 50 7.977 -2.760 0.549 1.00 0.13 C ATOM 713 CD1 PHE A 50 7.667 -3.312 1.776 1.00 0.27 C ATOM 714 CD2 PHE A 50 7.332 -1.598 0.154 1.00 0.22 C ATOM 715 CE1 PHE A 50 6.732 -2.722 2.596 1.00 0.32 C ATOM 716 CE2 PHE A 50 6.397 -1.002 0.972 1.00 0.28 C ATOM 717 CZ PHE A 50 6.096 -1.566 2.193 1.00 0.28 C ATOM 0 H PHE A 50 7.410 -5.306 -0.490 1.00 0.09 H new ATOM 0 HA PHE A 50 7.847 -3.051 -2.125 1.00 0.10 H new ATOM 0 HB2 PHE A 50 9.424 -4.264 0.168 1.00 0.11 H new ATOM 0 HB3 PHE A 50 9.790 -2.709 -0.552 1.00 0.11 H new ATOM 0 HD1 PHE A 50 8.163 -4.216 2.096 1.00 0.27 H new ATOM 0 HD2 PHE A 50 7.565 -1.156 -0.804 1.00 0.22 H new ATOM 0 HE1 PHE A 50 6.497 -3.163 3.553 1.00 0.32 H new ATOM 0 HE2 PHE A 50 5.901 -0.095 0.657 1.00 0.28 H new ATOM 0 HZ PHE A 50 5.362 -1.103 2.835 1.00 0.28 H new ATOM 727 N VAL A 51 9.984 -3.352 -3.358 1.00 0.11 N ATOM 728 CA VAL A 51 10.932 -3.601 -4.423 1.00 0.14 C ATOM 729 C VAL A 51 12.300 -4.004 -3.862 1.00 0.16 C ATOM 730 O VAL A 51 13.187 -4.438 -4.596 1.00 0.25 O ATOM 731 CB VAL A 51 11.046 -2.349 -5.321 1.00 0.15 C ATOM 732 CG1 VAL A 51 11.840 -1.244 -4.648 1.00 0.16 C ATOM 733 CG2 VAL A 51 11.626 -2.698 -6.671 1.00 0.19 C ATOM 0 H VAL A 51 9.745 -2.368 -3.238 1.00 0.11 H new ATOM 0 HA VAL A 51 10.571 -4.434 -5.026 1.00 0.14 H new ATOM 0 HB VAL A 51 10.037 -1.969 -5.479 1.00 0.15 H new ATOM 0 HG11 VAL A 51 11.897 -0.381 -5.312 1.00 0.16 H new ATOM 0 HG12 VAL A 51 11.347 -0.956 -3.720 1.00 0.16 H new ATOM 0 HG13 VAL A 51 12.846 -1.601 -4.429 1.00 0.16 H new ATOM 0 HG21 VAL A 51 11.694 -1.798 -7.281 1.00 0.19 H new ATOM 0 HG22 VAL A 51 12.621 -3.124 -6.540 1.00 0.19 H new ATOM 0 HG23 VAL A 51 10.982 -3.424 -7.167 1.00 0.19 H new ATOM 743 N ASP A 52 12.444 -3.877 -2.547 1.00 0.17 N ATOM 744 CA ASP A 52 13.668 -4.260 -1.852 1.00 0.21 C ATOM 745 C ASP A 52 13.738 -5.772 -1.661 1.00 0.24 C ATOM 746 O ASP A 52 14.818 -6.346 -1.514 1.00 0.33 O ATOM 747 CB ASP A 52 13.706 -3.587 -0.481 1.00 0.28 C ATOM 748 CG ASP A 52 14.963 -3.894 0.297 1.00 0.56 C ATOM 749 OD1 ASP A 52 14.965 -4.869 1.073 1.00 0.75 O ATOM 750 OD2 ASP A 52 15.967 -3.176 0.124 1.00 0.72 O ATOM 0 H ASP A 52 11.718 -3.507 -1.934 1.00 0.17 H new ATOM 0 HA ASP A 52 14.518 -3.942 -2.456 1.00 0.21 H new ATOM 0 HB2 ASP A 52 13.621 -2.508 -0.610 1.00 0.28 H new ATOM 0 HB3 ASP A 52 12.840 -3.908 0.098 1.00 0.28 H new ATOM 755 N GLY A 53 12.586 -6.418 -1.701 1.00 0.21 N ATOM 756 CA GLY A 53 12.527 -7.839 -1.423 1.00 0.26 C ATOM 757 C GLY A 53 11.709 -8.132 -0.184 1.00 0.24 C ATOM 758 O GLY A 53 11.370 -9.281 0.094 1.00 0.27 O ATOM 0 H GLY A 53 11.689 -5.986 -1.921 1.00 0.21 H new ATOM 0 HA2 GLY A 53 12.094 -8.359 -2.277 1.00 0.26 H new ATOM 0 HA3 GLY A 53 13.537 -8.227 -1.293 1.00 0.26 H new ATOM 762 N THR A 54 11.399 -7.085 0.565 1.00 0.22 N ATOM 763 CA THR A 54 10.541 -7.197 1.731 1.00 0.22 C ATOM 764 C THR A 54 9.073 -7.111 1.314 1.00 0.19 C ATOM 765 O THR A 54 8.766 -6.653 0.215 1.00 0.25 O ATOM 766 CB THR A 54 10.872 -6.094 2.755 1.00 0.26 C ATOM 767 OG1 THR A 54 11.037 -4.838 2.084 1.00 0.29 O ATOM 768 CG2 THR A 54 12.142 -6.428 3.520 1.00 0.36 C ATOM 0 H THR A 54 11.734 -6.139 0.382 1.00 0.22 H new ATOM 0 HA THR A 54 10.717 -8.165 2.200 1.00 0.22 H new ATOM 0 HB THR A 54 10.045 -6.027 3.462 1.00 0.26 H new ATOM 0 HG1 THR A 54 11.245 -4.141 2.741 1.00 0.29 H new ATOM 0 HG21 THR A 54 12.354 -5.635 4.236 1.00 0.36 H new ATOM 0 HG22 THR A 54 12.010 -7.371 4.051 1.00 0.36 H new ATOM 0 HG23 THR A 54 12.974 -6.519 2.822 1.00 0.36 H new ATOM 776 N ASP A 55 8.166 -7.571 2.169 1.00 0.21 N ATOM 777 CA ASP A 55 6.740 -7.543 1.852 1.00 0.19 C ATOM 778 C ASP A 55 5.954 -6.963 3.016 1.00 0.25 C ATOM 779 O ASP A 55 6.403 -7.009 4.160 1.00 0.44 O ATOM 780 CB ASP A 55 6.198 -8.947 1.543 1.00 0.24 C ATOM 781 CG ASP A 55 7.051 -9.736 0.573 1.00 0.80 C ATOM 782 OD1 ASP A 55 6.744 -9.736 -0.638 1.00 1.51 O ATOM 783 OD2 ASP A 55 8.023 -10.383 1.020 1.00 0.80 O ATOM 0 H ASP A 55 8.390 -7.966 3.082 1.00 0.21 H new ATOM 0 HA ASP A 55 6.620 -6.919 0.967 1.00 0.19 H new ATOM 0 HB2 ASP A 55 6.114 -9.506 2.475 1.00 0.24 H new ATOM 0 HB3 ASP A 55 5.192 -8.855 1.134 1.00 0.24 H new ATOM 788 N VAL A 56 4.786 -6.419 2.724 1.00 0.16 N ATOM 789 CA VAL A 56 3.924 -5.861 3.752 1.00 0.21 C ATOM 790 C VAL A 56 2.477 -6.259 3.496 1.00 0.22 C ATOM 791 O VAL A 56 2.081 -6.486 2.354 1.00 0.30 O ATOM 792 CB VAL A 56 4.074 -4.317 3.820 1.00 0.27 C ATOM 793 CG1 VAL A 56 2.753 -3.583 3.604 1.00 1.39 C ATOM 794 CG2 VAL A 56 4.707 -3.906 5.139 1.00 1.29 C ATOM 0 H VAL A 56 4.411 -6.351 1.778 1.00 0.16 H new ATOM 0 HA VAL A 56 4.227 -6.266 4.718 1.00 0.21 H new ATOM 0 HB VAL A 56 4.729 -4.025 3.000 1.00 0.27 H new ATOM 0 HG11 VAL A 56 2.921 -2.508 3.663 1.00 1.39 H new ATOM 0 HG12 VAL A 56 2.353 -3.835 2.622 1.00 1.39 H new ATOM 0 HG13 VAL A 56 2.041 -3.882 4.373 1.00 1.39 H new ATOM 0 HG21 VAL A 56 4.806 -2.821 5.173 1.00 1.29 H new ATOM 0 HG22 VAL A 56 4.077 -4.239 5.964 1.00 1.29 H new ATOM 0 HG23 VAL A 56 5.693 -4.363 5.228 1.00 1.29 H new ATOM 804 N VAL A 57 1.700 -6.356 4.558 1.00 0.17 N ATOM 805 CA VAL A 57 0.302 -6.727 4.443 1.00 0.20 C ATOM 806 C VAL A 57 -0.570 -5.730 5.200 1.00 0.21 C ATOM 807 O VAL A 57 -0.184 -5.226 6.257 1.00 0.30 O ATOM 808 CB VAL A 57 0.049 -8.169 4.949 1.00 0.28 C ATOM 809 CG1 VAL A 57 0.316 -8.287 6.442 1.00 0.81 C ATOM 810 CG2 VAL A 57 -1.369 -8.625 4.611 1.00 0.78 C ATOM 0 H VAL A 57 2.014 -6.183 5.513 1.00 0.17 H new ATOM 0 HA VAL A 57 0.034 -6.702 3.387 1.00 0.20 H new ATOM 0 HB VAL A 57 0.749 -8.828 4.434 1.00 0.28 H new ATOM 0 HG11 VAL A 57 0.129 -9.311 6.765 1.00 0.81 H new ATOM 0 HG12 VAL A 57 1.354 -8.025 6.648 1.00 0.81 H new ATOM 0 HG13 VAL A 57 -0.343 -7.609 6.984 1.00 0.81 H new ATOM 0 HG21 VAL A 57 -1.522 -9.640 4.977 1.00 0.78 H new ATOM 0 HG22 VAL A 57 -2.089 -7.957 5.084 1.00 0.78 H new ATOM 0 HG23 VAL A 57 -1.510 -8.604 3.530 1.00 0.78 H new ATOM 820 N ILE A 58 -1.719 -5.413 4.634 1.00 0.18 N ATOM 821 CA ILE A 58 -2.619 -4.443 5.224 1.00 0.22 C ATOM 822 C ILE A 58 -3.927 -5.110 5.614 1.00 0.29 C ATOM 823 O ILE A 58 -4.510 -5.851 4.821 1.00 0.32 O ATOM 824 CB ILE A 58 -2.912 -3.297 4.242 1.00 0.22 C ATOM 825 CG1 ILE A 58 -1.614 -2.829 3.581 1.00 0.20 C ATOM 826 CG2 ILE A 58 -3.596 -2.142 4.965 1.00 0.29 C ATOM 827 CD1 ILE A 58 -1.806 -1.688 2.621 1.00 0.25 C ATOM 0 H ILE A 58 -2.052 -5.818 3.759 1.00 0.18 H new ATOM 0 HA ILE A 58 -2.135 -4.035 6.111 1.00 0.22 H new ATOM 0 HB ILE A 58 -3.585 -3.660 3.465 1.00 0.22 H new ATOM 0 HG12 ILE A 58 -0.910 -2.526 4.356 1.00 0.20 H new ATOM 0 HG13 ILE A 58 -1.163 -3.668 3.050 1.00 0.20 H new ATOM 0 HG21 ILE A 58 -3.797 -1.338 4.257 1.00 0.29 H new ATOM 0 HG22 ILE A 58 -4.535 -2.488 5.397 1.00 0.29 H new ATOM 0 HG23 ILE A 58 -2.946 -1.773 5.758 1.00 0.29 H new ATOM 0 HD11 ILE A 58 -0.844 -1.409 2.190 1.00 0.25 H new ATOM 0 HD12 ILE A 58 -2.485 -1.993 1.825 1.00 0.25 H new ATOM 0 HD13 ILE A 58 -2.228 -0.834 3.151 1.00 0.25 H new ATOM 839 N GLY A 59 -4.366 -4.859 6.839 1.00 0.35 N ATOM 840 CA GLY A 59 -5.640 -5.373 7.292 1.00 0.43 C ATOM 841 C GLY A 59 -6.791 -4.539 6.780 1.00 0.50 C ATOM 842 O GLY A 59 -6.574 -3.530 6.112 1.00 1.02 O ATOM 0 H GLY A 59 -3.859 -4.306 7.530 1.00 0.35 H new ATOM 0 HA2 GLY A 59 -5.758 -6.403 6.955 1.00 0.43 H new ATOM 0 HA3 GLY A 59 -5.659 -5.390 8.382 1.00 0.43 H new ATOM 846 N GLY A 60 -8.004 -4.926 7.131 1.00 0.35 N ATOM 847 CA GLY A 60 -9.183 -4.285 6.597 1.00 0.36 C ATOM 848 C GLY A 60 -9.694 -3.221 7.527 1.00 0.33 C ATOM 849 O GLY A 60 -9.532 -3.336 8.745 1.00 0.40 O ATOM 0 H GLY A 60 -8.195 -5.684 7.786 1.00 0.35 H new ATOM 0 HA2 GLY A 60 -8.952 -3.843 5.628 1.00 0.36 H new ATOM 0 HA3 GLY A 60 -9.961 -5.030 6.431 1.00 0.36 H new ATOM 853 N ASP A 61 -10.296 -2.180 6.959 1.00 0.28 N ATOM 854 CA ASP A 61 -10.706 -1.004 7.734 1.00 0.31 C ATOM 855 C ASP A 61 -9.483 -0.382 8.408 1.00 0.29 C ATOM 856 O ASP A 61 -9.579 0.302 9.425 1.00 0.43 O ATOM 857 CB ASP A 61 -11.774 -1.367 8.782 1.00 0.41 C ATOM 858 CG ASP A 61 -12.374 -0.147 9.460 1.00 0.87 C ATOM 859 OD1 ASP A 61 -12.133 0.048 10.670 1.00 0.96 O ATOM 860 OD2 ASP A 61 -13.080 0.628 8.779 1.00 1.26 O ATOM 0 H ASP A 61 -10.513 -2.123 5.964 1.00 0.28 H new ATOM 0 HA ASP A 61 -11.150 -0.279 7.052 1.00 0.31 H new ATOM 0 HB2 ASP A 61 -12.569 -1.937 8.301 1.00 0.41 H new ATOM 0 HB3 ASP A 61 -11.329 -2.015 9.538 1.00 0.41 H new ATOM 865 N SER A 62 -8.318 -0.646 7.840 1.00 0.22 N ATOM 866 CA SER A 62 -7.084 -0.099 8.362 1.00 0.26 C ATOM 867 C SER A 62 -6.589 1.043 7.487 1.00 0.22 C ATOM 868 O SER A 62 -6.978 1.174 6.324 1.00 0.23 O ATOM 869 CB SER A 62 -6.020 -1.184 8.449 1.00 0.32 C ATOM 870 OG SER A 62 -6.514 -2.330 9.127 1.00 1.19 O ATOM 0 H SER A 62 -8.204 -1.237 7.016 1.00 0.22 H new ATOM 0 HA SER A 62 -7.279 0.288 9.362 1.00 0.26 H new ATOM 0 HB2 SER A 62 -5.697 -1.462 7.446 1.00 0.32 H new ATOM 0 HB3 SER A 62 -5.144 -0.798 8.971 1.00 0.32 H new ATOM 0 HG SER A 62 -5.813 -3.013 9.168 1.00 1.19 H new ATOM 876 N ILE A 63 -5.736 1.863 8.067 1.00 0.20 N ATOM 877 CA ILE A 63 -5.140 2.993 7.378 1.00 0.19 C ATOM 878 C ILE A 63 -3.681 3.102 7.787 1.00 0.24 C ATOM 879 O ILE A 63 -3.368 3.133 8.979 1.00 0.38 O ATOM 880 CB ILE A 63 -5.873 4.317 7.703 1.00 0.19 C ATOM 881 CG1 ILE A 63 -7.322 4.263 7.209 1.00 0.19 C ATOM 882 CG2 ILE A 63 -5.143 5.501 7.082 1.00 0.24 C ATOM 883 CD1 ILE A 63 -8.152 5.462 7.610 1.00 0.25 C ATOM 0 H ILE A 63 -5.434 1.765 9.036 1.00 0.20 H new ATOM 0 HA ILE A 63 -5.226 2.826 6.304 1.00 0.19 H new ATOM 0 HB ILE A 63 -5.881 4.447 8.785 1.00 0.19 H new ATOM 0 HG12 ILE A 63 -7.322 4.181 6.122 1.00 0.19 H new ATOM 0 HG13 ILE A 63 -7.794 3.360 7.597 1.00 0.19 H new ATOM 0 HG21 ILE A 63 -5.674 6.422 7.322 1.00 0.24 H new ATOM 0 HG22 ILE A 63 -4.129 5.552 7.479 1.00 0.24 H new ATOM 0 HG23 ILE A 63 -5.103 5.377 6.000 1.00 0.24 H new ATOM 0 HD11 ILE A 63 -9.165 5.349 7.223 1.00 0.25 H new ATOM 0 HD12 ILE A 63 -8.185 5.535 8.697 1.00 0.25 H new ATOM 0 HD13 ILE A 63 -7.705 6.367 7.199 1.00 0.25 H new ATOM 895 N VAL A 64 -2.785 3.124 6.817 1.00 0.15 N ATOM 896 CA VAL A 64 -1.363 3.166 7.110 1.00 0.18 C ATOM 897 C VAL A 64 -0.610 3.946 6.037 1.00 0.15 C ATOM 898 O VAL A 64 -0.939 3.870 4.851 1.00 0.13 O ATOM 899 CB VAL A 64 -0.781 1.738 7.249 1.00 0.23 C ATOM 900 CG1 VAL A 64 -0.858 0.977 5.932 1.00 0.98 C ATOM 901 CG2 VAL A 64 0.647 1.781 7.770 1.00 1.00 C ATOM 0 H VAL A 64 -3.015 3.114 5.823 1.00 0.15 H new ATOM 0 HA VAL A 64 -1.235 3.680 8.063 1.00 0.18 H new ATOM 0 HB VAL A 64 -1.390 1.202 7.977 1.00 0.23 H new ATOM 0 HG11 VAL A 64 -0.441 -0.022 6.064 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -1.899 0.897 5.618 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -0.289 1.510 5.170 1.00 0.98 H new ATOM 0 HG21 VAL A 64 1.033 0.765 7.859 1.00 1.00 H new ATOM 0 HG22 VAL A 64 1.270 2.347 7.077 1.00 1.00 H new ATOM 0 HG23 VAL A 64 0.663 2.262 8.748 1.00 1.00 H new ATOM 911 N GLU A 65 0.380 4.710 6.460 1.00 0.18 N ATOM 912 CA GLU A 65 1.166 5.520 5.549 1.00 0.16 C ATOM 913 C GLU A 65 2.495 4.839 5.251 1.00 0.13 C ATOM 914 O GLU A 65 3.245 4.491 6.166 1.00 0.15 O ATOM 915 CB GLU A 65 1.387 6.906 6.150 1.00 0.22 C ATOM 916 CG GLU A 65 2.218 7.835 5.286 1.00 0.33 C ATOM 917 CD GLU A 65 2.358 9.208 5.901 1.00 0.38 C ATOM 918 OE1 GLU A 65 2.831 9.304 7.051 1.00 0.67 O ATOM 919 OE2 GLU A 65 1.992 10.201 5.239 1.00 0.45 O ATOM 0 H GLU A 65 0.660 4.786 7.438 1.00 0.18 H new ATOM 0 HA GLU A 65 0.625 5.631 4.609 1.00 0.16 H new ATOM 0 HB2 GLU A 65 0.417 7.369 6.333 1.00 0.22 H new ATOM 0 HB3 GLU A 65 1.875 6.796 7.118 1.00 0.22 H new ATOM 0 HG2 GLU A 65 3.207 7.402 5.136 1.00 0.33 H new ATOM 0 HG3 GLU A 65 1.757 7.924 4.302 1.00 0.33 H new ATOM 926 N MET A 66 2.765 4.640 3.967 1.00 0.12 N ATOM 927 CA MET A 66 3.978 3.961 3.520 1.00 0.14 C ATOM 928 C MET A 66 5.218 4.781 3.873 1.00 0.13 C ATOM 929 O MET A 66 5.662 5.625 3.095 1.00 0.17 O ATOM 930 CB MET A 66 3.938 3.706 2.007 1.00 0.19 C ATOM 931 CG MET A 66 2.628 3.107 1.510 1.00 0.30 C ATOM 932 SD MET A 66 1.964 1.833 2.605 1.00 0.88 S ATOM 933 CE MET A 66 3.143 0.519 2.356 1.00 0.31 C ATOM 0 H MET A 66 2.154 4.942 3.208 1.00 0.12 H new ATOM 0 HA MET A 66 4.030 3.002 4.035 1.00 0.14 H new ATOM 0 HB2 MET A 66 4.115 4.647 1.486 1.00 0.19 H new ATOM 0 HB3 MET A 66 4.755 3.036 1.741 1.00 0.19 H new ATOM 0 HG2 MET A 66 1.891 3.903 1.401 1.00 0.30 H new ATOM 0 HG3 MET A 66 2.785 2.680 0.520 1.00 0.30 H new ATOM 0 HE1 MET A 66 3.156 -0.129 3.232 1.00 0.31 H new ATOM 0 HE2 MET A 66 2.860 -0.062 1.478 1.00 0.31 H new ATOM 0 HE3 MET A 66 4.135 0.944 2.205 1.00 0.31 H new ATOM 943 N THR A 67 5.762 4.525 5.053 1.00 0.13 N ATOM 944 CA THR A 67 6.898 5.273 5.559 1.00 0.14 C ATOM 945 C THR A 67 8.113 4.372 5.785 1.00 0.15 C ATOM 946 O THR A 67 8.146 3.238 5.307 1.00 0.16 O ATOM 947 CB THR A 67 6.517 5.976 6.871 1.00 0.19 C ATOM 948 OG1 THR A 67 5.627 5.138 7.626 1.00 0.29 O ATOM 949 CG2 THR A 67 5.858 7.319 6.601 1.00 0.29 C ATOM 0 H THR A 67 5.429 3.795 5.683 1.00 0.13 H new ATOM 0 HA THR A 67 7.169 6.016 4.809 1.00 0.14 H new ATOM 0 HB THR A 67 7.427 6.154 7.443 1.00 0.19 H new ATOM 0 HG1 THR A 67 4.771 5.061 7.154 1.00 0.29 H new ATOM 0 HG21 THR A 67 5.599 7.794 7.547 1.00 0.29 H new ATOM 0 HG22 THR A 67 6.548 7.959 6.051 1.00 0.29 H new ATOM 0 HG23 THR A 67 4.954 7.169 6.011 1.00 0.29 H new ATOM 957 N ASP A 68 9.101 4.877 6.516 1.00 0.18 N ATOM 958 CA ASP A 68 10.364 4.164 6.717 1.00 0.23 C ATOM 959 C ASP A 68 10.171 2.883 7.522 1.00 0.25 C ATOM 960 O ASP A 68 10.716 1.837 7.176 1.00 0.34 O ATOM 961 CB ASP A 68 11.374 5.071 7.418 1.00 0.32 C ATOM 962 CG ASP A 68 12.744 4.435 7.535 1.00 1.10 C ATOM 963 OD1 ASP A 68 13.467 4.383 6.520 1.00 2.13 O ATOM 964 OD2 ASP A 68 13.096 3.972 8.641 1.00 0.96 O ATOM 0 H ASP A 68 9.054 5.783 6.983 1.00 0.18 H new ATOM 0 HA ASP A 68 10.744 3.885 5.734 1.00 0.23 H new ATOM 0 HB2 ASP A 68 11.458 6.008 6.868 1.00 0.32 H new ATOM 0 HB3 ASP A 68 11.006 5.318 8.414 1.00 0.32 H new ATOM 969 N GLU A 69 9.387 2.968 8.592 1.00 0.29 N ATOM 970 CA GLU A 69 9.094 1.800 9.418 1.00 0.39 C ATOM 971 C GLU A 69 8.344 0.752 8.611 1.00 0.35 C ATOM 972 O GLU A 69 8.459 -0.450 8.854 1.00 0.49 O ATOM 973 CB GLU A 69 8.276 2.206 10.640 1.00 0.49 C ATOM 974 CG GLU A 69 9.066 3.006 11.663 1.00 0.96 C ATOM 975 CD GLU A 69 10.220 2.217 12.242 1.00 1.71 C ATOM 976 OE1 GLU A 69 11.373 2.455 11.834 1.00 2.51 O ATOM 977 OE2 GLU A 69 9.976 1.346 13.103 1.00 1.93 O ATOM 0 H GLU A 69 8.944 3.831 8.908 1.00 0.29 H new ATOM 0 HA GLU A 69 10.038 1.371 9.754 1.00 0.39 H new ATOM 0 HB2 GLU A 69 7.419 2.795 10.314 1.00 0.49 H new ATOM 0 HB3 GLU A 69 7.883 1.309 11.118 1.00 0.49 H new ATOM 0 HG2 GLU A 69 9.448 3.913 11.195 1.00 0.96 H new ATOM 0 HG3 GLU A 69 8.402 3.318 12.469 1.00 0.96 H new ATOM 984 N ILE A 70 7.583 1.232 7.651 1.00 0.21 N ATOM 985 CA ILE A 70 6.854 0.382 6.734 1.00 0.18 C ATOM 986 C ILE A 70 7.803 -0.293 5.753 1.00 0.18 C ATOM 987 O ILE A 70 7.809 -1.516 5.608 1.00 0.24 O ATOM 988 CB ILE A 70 5.802 1.214 5.973 1.00 0.16 C ATOM 989 CG1 ILE A 70 4.491 1.265 6.753 1.00 0.18 C ATOM 990 CG2 ILE A 70 5.568 0.667 4.582 1.00 0.25 C ATOM 991 CD1 ILE A 70 3.599 0.058 6.529 1.00 0.23 C ATOM 0 H ILE A 70 7.452 2.230 7.484 1.00 0.21 H new ATOM 0 HA ILE A 70 6.348 -0.395 7.307 1.00 0.18 H new ATOM 0 HB ILE A 70 6.189 2.228 5.874 1.00 0.16 H new ATOM 0 HG12 ILE A 70 4.715 1.348 7.817 1.00 0.18 H new ATOM 0 HG13 ILE A 70 3.946 2.166 6.471 1.00 0.18 H new ATOM 0 HG21 ILE A 70 4.821 1.276 4.072 1.00 0.25 H new ATOM 0 HG22 ILE A 70 6.501 0.692 4.020 1.00 0.25 H new ATOM 0 HG23 ILE A 70 5.213 -0.361 4.650 1.00 0.25 H new ATOM 0 HD11 ILE A 70 2.687 0.166 7.116 1.00 0.23 H new ATOM 0 HD12 ILE A 70 3.344 -0.015 5.472 1.00 0.23 H new ATOM 0 HD13 ILE A 70 4.125 -0.845 6.838 1.00 0.23 H new ATOM 1003 N TYR A 71 8.612 0.514 5.096 1.00 0.16 N ATOM 1004 CA TYR A 71 9.516 0.021 4.077 1.00 0.17 C ATOM 1005 C TYR A 71 10.939 -0.040 4.617 1.00 0.27 C ATOM 1006 O TYR A 71 11.752 0.855 4.378 1.00 0.31 O ATOM 1007 CB TYR A 71 9.440 0.905 2.827 1.00 0.15 C ATOM 1008 CG TYR A 71 10.210 0.375 1.638 1.00 0.13 C ATOM 1009 CD1 TYR A 71 10.721 -0.910 1.654 1.00 0.15 C ATOM 1010 CD2 TYR A 71 10.421 1.147 0.504 1.00 0.13 C ATOM 1011 CE1 TYR A 71 11.420 -1.414 0.579 1.00 0.17 C ATOM 1012 CE2 TYR A 71 11.121 0.651 -0.572 1.00 0.14 C ATOM 1013 CZ TYR A 71 11.625 -0.569 -0.550 1.00 0.15 C ATOM 1014 OH TYR A 71 12.319 -1.123 -1.598 1.00 0.21 O ATOM 0 H TYR A 71 8.661 1.521 5.251 1.00 0.16 H new ATOM 0 HA TYR A 71 9.216 -0.989 3.798 1.00 0.17 H new ATOM 0 HB2 TYR A 71 8.394 1.023 2.544 1.00 0.15 H new ATOM 0 HB3 TYR A 71 9.817 1.897 3.075 1.00 0.15 H new ATOM 0 HD1 TYR A 71 10.569 -1.530 2.525 1.00 0.15 H new ATOM 0 HD2 TYR A 71 10.030 2.153 0.465 1.00 0.13 H new ATOM 0 HE1 TYR A 71 11.803 -2.424 0.592 1.00 0.17 H new ATOM 0 HE2 TYR A 71 11.260 1.269 -1.447 1.00 0.14 H new ATOM 0 HH TYR A 71 12.932 -0.457 -1.973 1.00 0.21 H new