USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 HIS : no HE2:sc= -0.0855 K(o=0.09,f=-0.5) USER MOD Set 1.2: A 42 THR OG1 : rot -6:sc= 0.179 USER MOD Set 1.3: A 49 GLN : amide:sc=-0.00327 K(o=0.09,f=-0.81) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 152:sc= 1.07 (180deg=0.501) USER MOD Single : A 17 THR OG1 : rot 167:sc= 0.481 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0547 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -135:sc= -2.66! (180deg=-3.78!) USER MOD Single : A 32 ASN : amide:sc= 0.214 K(o=0.21,f=-4!) USER MOD Single : A 39 MET CE :methyl -175:sc= -0.562 (180deg=-0.634) USER MOD Single : A 43 ASN : amide:sc= 1.25 K(o=1.2,f=-6.9!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N ARG A 3 -7.123 -5.121 -8.042 1.00 0.00 N ATOM 33 CA ARG A 3 -6.945 -5.835 -6.785 1.00 0.00 C ATOM 34 C ARG A 3 -6.833 -4.839 -5.651 1.00 0.00 C ATOM 35 O ARG A 3 -6.768 -3.624 -5.869 1.00 0.00 O ATOM 36 CB ARG A 3 -5.691 -6.739 -6.872 1.00 0.00 C ATOM 37 CG ARG A 3 -5.950 -8.244 -6.905 1.00 0.00 C ATOM 38 CD ARG A 3 -7.127 -8.631 -7.784 1.00 0.00 C ATOM 39 NE ARG A 3 -8.344 -8.827 -6.971 1.00 0.00 N ATOM 40 CZ ARG A 3 -9.545 -9.155 -7.455 1.00 0.00 C ATOM 41 NH1 ARG A 3 -9.751 -9.224 -8.762 1.00 0.00 N ATOM 42 NH2 ARG A 3 -10.546 -9.416 -6.633 1.00 0.00 N ATOM 0 HA ARG A 3 -7.807 -6.474 -6.593 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.133 -6.467 -7.768 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.050 -6.520 -6.018 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.055 -8.752 -7.264 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.132 -8.597 -5.890 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.302 -7.854 -8.528 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.895 -9.547 -8.328 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.261 -8.702 -5.962 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.988 -9.026 -9.410 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.672 -9.475 -9.121 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.403 -9.367 -5.624 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.461 -9.666 -7.007 1.00 0.00 H new ATOM 56 N ARG A 4 -6.819 -5.376 -4.440 1.00 0.00 N ATOM 57 CA ARG A 4 -6.864 -4.655 -3.179 1.00 0.00 C ATOM 58 C ARG A 4 -6.151 -5.489 -2.123 1.00 0.00 C ATOM 59 O ARG A 4 -6.332 -6.701 -2.102 1.00 0.00 O ATOM 60 CB ARG A 4 -8.352 -4.416 -2.817 1.00 0.00 C ATOM 61 CG ARG A 4 -8.681 -2.949 -3.128 1.00 0.00 C ATOM 62 CD ARG A 4 -10.137 -2.491 -3.080 1.00 0.00 C ATOM 63 NE ARG A 4 -10.604 -1.990 -1.780 1.00 0.00 N ATOM 64 CZ ARG A 4 -11.858 -1.554 -1.568 1.00 0.00 C ATOM 65 NH1 ARG A 4 -12.810 -1.857 -2.439 1.00 0.00 N ATOM 66 NH2 ARG A 4 -12.162 -0.824 -0.493 1.00 0.00 N ATOM 0 H ARG A 4 -6.773 -6.386 -4.305 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.363 -3.689 -3.243 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.996 -5.082 -3.391 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.528 -4.632 -1.763 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.118 -2.330 -2.429 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.300 -2.731 -4.126 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.276 -1.706 -3.823 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.772 -3.326 -3.376 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.945 -1.972 -1.001 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.589 -2.417 -3.262 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.764 -1.530 -2.286 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.437 -0.588 0.185 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.119 -0.502 -0.349 1.00 0.00 H new ATOM 80 N VAL A 5 -5.356 -4.851 -1.260 1.00 0.00 N ATOM 81 CA VAL A 5 -4.720 -5.496 -0.105 1.00 0.00 C ATOM 82 C VAL A 5 -4.838 -4.571 1.116 1.00 0.00 C ATOM 83 O VAL A 5 -5.079 -3.372 0.958 1.00 0.00 O ATOM 84 CB VAL A 5 -3.266 -5.913 -0.410 1.00 0.00 C ATOM 85 CG1 VAL A 5 -3.191 -6.916 -1.570 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.356 -4.702 -0.630 1.00 0.00 C ATOM 0 H VAL A 5 -5.132 -3.859 -1.344 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.241 -6.426 0.124 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.889 -6.427 0.474 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.150 -7.184 -1.753 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.757 -7.812 -1.314 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.613 -6.465 -2.468 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.342 -5.042 -0.842 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.726 -4.117 -1.472 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.351 -4.083 0.267 1.00 0.00 H new ATOM 96 N ARG A 6 -4.727 -5.065 2.346 1.00 0.00 N ATOM 97 CA ARG A 6 -5.070 -4.318 3.571 1.00 0.00 C ATOM 98 C ARG A 6 -3.866 -4.465 4.510 1.00 0.00 C ATOM 99 O ARG A 6 -3.367 -5.577 4.632 1.00 0.00 O ATOM 100 CB ARG A 6 -6.365 -4.947 4.113 1.00 0.00 C ATOM 101 CG ARG A 6 -7.033 -4.178 5.249 1.00 0.00 C ATOM 102 CD ARG A 6 -8.508 -4.594 5.429 1.00 0.00 C ATOM 103 NE ARG A 6 -9.478 -3.833 4.599 1.00 0.00 N ATOM 104 CZ ARG A 6 -10.713 -3.490 5.011 1.00 0.00 C ATOM 105 NH1 ARG A 6 -11.288 -4.120 6.026 1.00 0.00 N ATOM 106 NH2 ARG A 6 -11.399 -2.540 4.384 1.00 0.00 N ATOM 0 H ARG A 6 -4.392 -6.010 2.532 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.255 -3.253 3.430 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.076 -5.041 3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.143 -5.956 4.460 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.489 -4.354 6.177 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.979 -3.108 5.046 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.603 -5.654 5.193 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.778 -4.476 6.478 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.191 -3.554 3.661 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.794 -4.874 6.504 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.224 -3.851 6.329 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.991 -2.062 3.581 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.334 -2.289 4.706 1.00 0.00 H new ATOM 120 N ALA A 7 -3.340 -3.394 5.116 1.00 0.00 N ATOM 121 CA ALA A 7 -2.113 -3.460 5.907 1.00 0.00 C ATOM 122 C ALA A 7 -2.307 -4.361 7.123 1.00 0.00 C ATOM 123 O ALA A 7 -3.422 -4.458 7.642 1.00 0.00 O ATOM 124 CB ALA A 7 -1.724 -2.045 6.362 1.00 0.00 C ATOM 0 H ALA A 7 -3.753 -2.463 5.070 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.317 -3.879 5.291 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.809 -2.091 6.952 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.561 -1.414 5.488 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.526 -1.624 6.969 1.00 0.00 H new ATOM 130 N ILE A 8 -1.214 -4.905 7.656 1.00 0.00 N ATOM 131 CA ILE A 8 -1.180 -5.477 8.996 1.00 0.00 C ATOM 132 C ILE A 8 0.029 -4.974 9.805 1.00 0.00 C ATOM 133 O ILE A 8 0.227 -5.456 10.914 1.00 0.00 O ATOM 134 CB ILE A 8 -1.356 -7.018 8.999 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.198 -7.794 8.346 1.00 0.00 C ATOM 136 CG2 ILE A 8 -2.732 -7.431 8.441 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.325 -8.032 6.843 1.00 0.00 C ATOM 0 H ILE A 8 -0.322 -4.960 7.164 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.057 -5.106 9.526 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.320 -7.313 10.048 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.729 -7.252 8.532 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.107 -8.760 8.842 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.820 -8.517 8.458 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.520 -6.993 9.054 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.830 -7.075 7.415 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.544 -8.586 6.488 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.229 -8.606 6.641 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.380 -7.074 6.326 1.00 0.00 H new ATOM 149 N LEU A 9 0.786 -3.966 9.339 1.00 0.00 N ATOM 150 CA LEU A 9 1.787 -3.243 10.153 1.00 0.00 C ATOM 151 C LEU A 9 2.027 -1.833 9.576 1.00 0.00 C ATOM 152 O LEU A 9 1.833 -1.644 8.368 1.00 0.00 O ATOM 153 CB LEU A 9 3.132 -4.007 10.199 1.00 0.00 C ATOM 154 CG LEU A 9 3.285 -5.023 11.356 1.00 0.00 C ATOM 155 CD1 LEU A 9 3.629 -6.403 10.806 1.00 0.00 C ATOM 156 CD2 LEU A 9 4.337 -4.615 12.391 1.00 0.00 C ATOM 0 H LEU A 9 0.722 -3.625 8.380 1.00 0.00 H new ATOM 0 HA LEU A 9 1.393 -3.166 11.166 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.261 -4.537 9.255 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.940 -3.279 10.269 1.00 0.00 H new ATOM 0 HG LEU A 9 2.323 -5.044 11.867 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.734 -7.108 11.631 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.833 -6.738 10.141 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.566 -6.351 10.252 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.391 -5.373 13.173 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.309 -4.524 11.906 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.061 -3.657 12.832 1.00 0.00 H new ATOM 168 N PRO A 10 2.486 -0.866 10.400 1.00 0.00 N ATOM 169 CA PRO A 10 2.810 0.512 10.015 1.00 0.00 C ATOM 170 C PRO A 10 4.226 0.624 9.412 1.00 0.00 C ATOM 171 O PRO A 10 5.040 -0.295 9.570 1.00 0.00 O ATOM 172 CB PRO A 10 2.733 1.272 11.342 1.00 0.00 C ATOM 173 CG PRO A 10 3.313 0.276 12.337 1.00 0.00 C ATOM 174 CD PRO A 10 2.779 -1.051 11.818 1.00 0.00 C ATOM 0 HA PRO A 10 2.138 0.897 9.248 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.310 2.196 11.312 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.708 1.544 11.593 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.403 0.300 12.347 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.980 0.478 13.355 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.513 -1.844 11.960 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.882 -1.345 12.362 1.00 0.00 H new ATOM 182 N TYR A 11 4.547 1.723 8.720 1.00 0.00 N ATOM 183 CA TYR A 11 5.827 1.904 8.027 1.00 0.00 C ATOM 184 C TYR A 11 6.156 3.404 7.926 1.00 0.00 C ATOM 185 O TYR A 11 5.299 4.262 8.153 1.00 0.00 O ATOM 186 CB TYR A 11 5.718 1.199 6.660 1.00 0.00 C ATOM 187 CG TYR A 11 6.947 1.138 5.768 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.269 2.180 4.871 1.00 0.00 C ATOM 189 CD2 TYR A 11 7.706 -0.042 5.748 1.00 0.00 C ATOM 190 CE1 TYR A 11 8.360 2.054 3.984 1.00 0.00 C ATOM 191 CE2 TYR A 11 8.751 -0.196 4.827 1.00 0.00 C ATOM 192 CZ TYR A 11 9.101 0.849 3.958 1.00 0.00 C ATOM 193 OH TYR A 11 10.110 0.608 3.086 1.00 0.00 O ATOM 0 H TYR A 11 3.918 2.520 8.625 1.00 0.00 H new ATOM 0 HA TYR A 11 6.657 1.456 8.573 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.391 0.175 6.842 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.925 1.692 6.097 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.675 3.082 4.863 1.00 0.00 H new ATOM 0 HD2 TYR A 11 7.484 -0.836 6.446 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.627 2.871 3.330 1.00 0.00 H new ATOM 0 HE2 TYR A 11 9.293 -1.129 4.785 1.00 0.00 H new ATOM 0 HH TYR A 11 10.478 -0.285 3.250 1.00 0.00 H new ATOM 203 N THR A 12 7.408 3.722 7.592 1.00 0.00 N ATOM 204 CA THR A 12 7.974 5.064 7.523 1.00 0.00 C ATOM 205 C THR A 12 8.431 5.289 6.080 1.00 0.00 C ATOM 206 O THR A 12 9.361 4.608 5.655 1.00 0.00 O ATOM 207 CB THR A 12 9.180 5.130 8.486 1.00 0.00 C ATOM 208 OG1 THR A 12 8.796 4.868 9.824 1.00 0.00 O ATOM 209 CG2 THR A 12 9.884 6.487 8.446 1.00 0.00 C ATOM 0 H THR A 12 8.092 3.005 7.349 1.00 0.00 H new ATOM 0 HA THR A 12 7.251 5.828 7.808 1.00 0.00 H new ATOM 0 HB THR A 12 9.870 4.360 8.142 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.583 4.916 10.406 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.724 6.482 9.140 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.249 6.678 7.437 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.182 7.270 8.732 1.00 0.00 H new ATOM 217 N LYS A 13 7.826 6.205 5.313 1.00 0.00 N ATOM 218 CA LYS A 13 8.388 6.555 4.004 1.00 0.00 C ATOM 219 C LYS A 13 9.727 7.271 4.178 1.00 0.00 C ATOM 220 O LYS A 13 9.871 8.062 5.117 1.00 0.00 O ATOM 221 CB LYS A 13 7.406 7.406 3.182 1.00 0.00 C ATOM 222 CG LYS A 13 7.179 8.816 3.740 1.00 0.00 C ATOM 223 CD LYS A 13 6.159 9.601 2.920 1.00 0.00 C ATOM 224 CE LYS A 13 6.767 10.188 1.641 1.00 0.00 C ATOM 225 NZ LYS A 13 5.710 10.691 0.742 1.00 0.00 N ATOM 0 H LYS A 13 6.973 6.704 5.566 1.00 0.00 H new ATOM 0 HA LYS A 13 8.559 5.633 3.449 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.779 7.487 2.161 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.448 6.889 3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.837 8.746 4.772 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.125 9.357 3.754 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.327 8.947 2.657 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.750 10.408 3.529 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.450 10.998 1.896 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.354 9.426 1.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.089 11.465 0.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.384 9.920 0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.911 11.043 1.308 1.00 0.00 H new ATOM 239 N VAL A 14 10.662 7.079 3.255 1.00 0.00 N ATOM 240 CA VAL A 14 11.858 7.912 3.138 1.00 0.00 C ATOM 241 C VAL A 14 11.422 9.334 2.695 1.00 0.00 C ATOM 242 O VAL A 14 10.384 9.503 2.051 1.00 0.00 O ATOM 243 CB VAL A 14 12.846 7.205 2.173 1.00 0.00 C ATOM 244 CG1 VAL A 14 14.208 7.898 2.025 1.00 0.00 C ATOM 245 CG2 VAL A 14 13.158 5.766 2.628 1.00 0.00 C ATOM 0 H VAL A 14 10.613 6.335 2.559 1.00 0.00 H new ATOM 0 HA VAL A 14 12.386 8.037 4.083 1.00 0.00 H new ATOM 0 HB VAL A 14 12.320 7.236 1.219 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.831 7.332 1.332 1.00 0.00 H new ATOM 0 HG12 VAL A 14 14.063 8.908 1.641 1.00 0.00 H new ATOM 0 HG13 VAL A 14 14.699 7.947 2.997 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.853 5.305 1.926 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.606 5.788 3.621 1.00 0.00 H new ATOM 0 HG23 VAL A 14 12.236 5.186 2.659 1.00 0.00 H new ATOM 255 N PRO A 15 12.151 10.390 3.097 1.00 0.00 N ATOM 256 CA PRO A 15 11.914 11.765 2.664 1.00 0.00 C ATOM 257 C PRO A 15 12.310 11.963 1.201 1.00 0.00 C ATOM 258 O PRO A 15 13.379 11.514 0.786 1.00 0.00 O ATOM 259 CB PRO A 15 12.796 12.635 3.569 1.00 0.00 C ATOM 260 CG PRO A 15 13.885 11.682 4.052 1.00 0.00 C ATOM 261 CD PRO A 15 13.154 10.362 4.141 1.00 0.00 C ATOM 0 HA PRO A 15 10.858 12.024 2.739 1.00 0.00 H new ATOM 0 HB2 PRO A 15 13.218 13.479 3.023 1.00 0.00 H new ATOM 0 HB3 PRO A 15 12.228 13.047 4.403 1.00 0.00 H new ATOM 0 HG2 PRO A 15 14.721 11.636 3.355 1.00 0.00 H new ATOM 0 HG3 PRO A 15 14.291 11.986 5.017 1.00 0.00 H new ATOM 0 HD2 PRO A 15 13.840 9.526 4.001 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.694 10.236 5.121 1.00 0.00 H new ATOM 269 N ASP A 16 11.525 12.751 0.463 1.00 0.00 N ATOM 270 CA ASP A 16 11.739 13.099 -0.949 1.00 0.00 C ATOM 271 C ASP A 16 11.645 11.879 -1.887 1.00 0.00 C ATOM 272 O ASP A 16 12.289 11.878 -2.939 1.00 0.00 O ATOM 273 CB ASP A 16 13.043 13.915 -1.134 1.00 0.00 C ATOM 274 CG ASP A 16 13.112 14.660 -2.472 1.00 0.00 C ATOM 275 OD1 ASP A 16 12.233 15.519 -2.712 1.00 0.00 O ATOM 276 OD2 ASP A 16 14.049 14.430 -3.273 1.00 0.00 O ATOM 0 H ASP A 16 10.685 13.184 0.847 1.00 0.00 H new ATOM 0 HA ASP A 16 10.917 13.748 -1.250 1.00 0.00 H new ATOM 0 HB2 ASP A 16 13.130 14.636 -0.321 1.00 0.00 H new ATOM 0 HB3 ASP A 16 13.897 13.243 -1.057 1.00 0.00 H new ATOM 281 N THR A 17 10.883 10.830 -1.533 1.00 0.00 N ATOM 282 CA THR A 17 10.783 9.608 -2.339 1.00 0.00 C ATOM 283 C THR A 17 9.351 9.274 -2.775 1.00 0.00 C ATOM 284 O THR A 17 8.374 9.885 -2.336 1.00 0.00 O ATOM 285 CB THR A 17 11.441 8.411 -1.632 1.00 0.00 C ATOM 286 OG1 THR A 17 10.656 7.979 -0.546 1.00 0.00 O ATOM 287 CG2 THR A 17 12.850 8.706 -1.124 1.00 0.00 C ATOM 0 H THR A 17 10.322 10.808 -0.682 1.00 0.00 H new ATOM 0 HA THR A 17 11.336 9.814 -3.255 1.00 0.00 H new ATOM 0 HB THR A 17 11.514 7.630 -2.389 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.972 7.103 -0.242 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.254 7.819 -0.636 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.489 8.982 -1.963 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.814 9.528 -0.409 1.00 0.00 H new ATOM 295 N ASP A 18 9.217 8.245 -3.618 1.00 0.00 N ATOM 296 CA ASP A 18 7.992 7.814 -4.305 1.00 0.00 C ATOM 297 C ASP A 18 7.137 6.917 -3.382 1.00 0.00 C ATOM 298 O ASP A 18 6.395 6.047 -3.836 1.00 0.00 O ATOM 299 CB ASP A 18 8.332 7.085 -5.629 1.00 0.00 C ATOM 300 CG ASP A 18 9.467 7.697 -6.462 1.00 0.00 C ATOM 301 OD1 ASP A 18 9.691 8.929 -6.436 1.00 0.00 O ATOM 302 OD2 ASP A 18 10.278 6.913 -7.012 1.00 0.00 O ATOM 0 H ASP A 18 10.012 7.652 -3.855 1.00 0.00 H new ATOM 0 HA ASP A 18 7.407 8.700 -4.551 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.595 6.053 -5.395 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.433 7.053 -6.244 1.00 0.00 H new ATOM 307 N GLU A 19 7.286 7.059 -2.065 1.00 0.00 N ATOM 308 CA GLU A 19 6.684 6.234 -1.015 1.00 0.00 C ATOM 309 C GLU A 19 5.572 7.011 -0.275 1.00 0.00 C ATOM 310 O GLU A 19 5.391 8.208 -0.519 1.00 0.00 O ATOM 311 CB GLU A 19 7.802 5.897 -0.038 1.00 0.00 C ATOM 312 CG GLU A 19 8.799 4.845 -0.521 1.00 0.00 C ATOM 313 CD GLU A 19 10.054 5.000 0.335 1.00 0.00 C ATOM 314 OE1 GLU A 19 9.955 4.788 1.566 1.00 0.00 O ATOM 315 OE2 GLU A 19 11.127 5.355 -0.201 1.00 0.00 O ATOM 0 H GLU A 19 7.868 7.801 -1.677 1.00 0.00 H new ATOM 0 HA GLU A 19 6.233 5.339 -1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.348 6.812 0.193 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.355 5.549 0.893 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.383 3.843 -0.419 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.031 4.988 -1.576 1.00 0.00 H new ATOM 322 N ILE A 20 4.846 6.378 0.661 1.00 0.00 N ATOM 323 CA ILE A 20 3.689 6.947 1.368 1.00 0.00 C ATOM 324 C ILE A 20 3.603 6.405 2.805 1.00 0.00 C ATOM 325 O ILE A 20 3.508 5.197 2.991 1.00 0.00 O ATOM 326 CB ILE A 20 2.383 6.647 0.599 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.219 5.183 0.112 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.284 7.591 -0.605 1.00 0.00 C ATOM 329 CD1 ILE A 20 0.756 4.818 -0.163 1.00 0.00 C ATOM 0 H ILE A 20 5.056 5.424 0.955 1.00 0.00 H new ATOM 0 HA ILE A 20 3.821 8.028 1.419 1.00 0.00 H new ATOM 0 HB ILE A 20 1.578 6.806 1.316 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.804 5.038 -0.796 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.624 4.506 0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.365 7.386 -1.154 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.276 8.624 -0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.140 7.435 -1.261 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.696 3.783 -0.501 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.174 4.935 0.751 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.356 5.475 -0.935 1.00 0.00 H new ATOM 341 N SER A 21 3.639 7.261 3.833 1.00 0.00 N ATOM 342 CA SER A 21 3.627 6.817 5.235 1.00 0.00 C ATOM 343 C SER A 21 2.221 6.411 5.678 1.00 0.00 C ATOM 344 O SER A 21 1.259 7.134 5.405 1.00 0.00 O ATOM 345 CB SER A 21 4.195 7.877 6.190 1.00 0.00 C ATOM 346 OG SER A 21 4.340 9.165 5.607 1.00 0.00 O ATOM 0 H SER A 21 3.677 8.274 3.720 1.00 0.00 H new ATOM 0 HA SER A 21 4.278 5.944 5.285 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.542 7.955 7.059 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.167 7.542 6.551 1.00 0.00 H new ATOM 0 HG SER A 21 4.704 9.786 6.272 1.00 0.00 H new ATOM 352 N PHE A 22 2.072 5.330 6.441 1.00 0.00 N ATOM 353 CA PHE A 22 0.778 4.886 6.974 1.00 0.00 C ATOM 354 C PHE A 22 0.938 4.023 8.223 1.00 0.00 C ATOM 355 O PHE A 22 2.034 3.576 8.568 1.00 0.00 O ATOM 356 CB PHE A 22 -0.019 4.128 5.898 1.00 0.00 C ATOM 357 CG PHE A 22 0.774 3.048 5.201 1.00 0.00 C ATOM 358 CD1 PHE A 22 1.155 1.879 5.891 1.00 0.00 C ATOM 359 CD2 PHE A 22 1.210 3.261 3.882 1.00 0.00 C ATOM 360 CE1 PHE A 22 2.015 0.956 5.277 1.00 0.00 C ATOM 361 CE2 PHE A 22 2.060 2.329 3.271 1.00 0.00 C ATOM 362 CZ PHE A 22 2.470 1.183 3.969 1.00 0.00 C ATOM 0 H PHE A 22 2.851 4.730 6.711 1.00 0.00 H new ATOM 0 HA PHE A 22 0.224 5.779 7.263 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.899 3.680 6.359 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.377 4.840 5.155 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.786 1.695 6.889 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.891 4.140 3.341 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.327 0.071 5.811 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.401 2.494 2.259 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.136 0.475 3.499 1.00 0.00 H new ATOM 372 N LEU A 23 -0.191 3.769 8.891 1.00 0.00 N ATOM 373 CA LEU A 23 -0.261 2.998 10.121 1.00 0.00 C ATOM 374 C LEU A 23 -0.941 1.653 9.850 1.00 0.00 C ATOM 375 O LEU A 23 -1.557 1.456 8.799 1.00 0.00 O ATOM 376 CB LEU A 23 -1.000 3.794 11.213 1.00 0.00 C ATOM 377 CG LEU A 23 -0.263 5.013 11.806 1.00 0.00 C ATOM 378 CD1 LEU A 23 1.112 4.652 12.386 1.00 0.00 C ATOM 379 CD2 LEU A 23 -0.144 6.213 10.858 1.00 0.00 C ATOM 0 H LEU A 23 -1.101 4.106 8.577 1.00 0.00 H new ATOM 0 HA LEU A 23 0.748 2.803 10.483 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.948 4.139 10.799 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.238 3.111 12.029 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.911 5.331 12.623 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.584 5.548 12.789 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.990 3.917 13.182 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.740 4.234 11.600 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.388 7.022 11.360 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.405 5.917 9.964 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.140 6.554 10.576 1.00 0.00 H new ATOM 391 N LYS A 24 -0.868 0.711 10.800 1.00 0.00 N ATOM 392 CA LYS A 24 -1.679 -0.502 10.725 1.00 0.00 C ATOM 393 C LYS A 24 -3.143 -0.073 10.778 1.00 0.00 C ATOM 394 O LYS A 24 -3.543 0.556 11.762 1.00 0.00 O ATOM 395 CB LYS A 24 -1.319 -1.463 11.866 1.00 0.00 C ATOM 396 CG LYS A 24 -2.064 -2.801 11.756 1.00 0.00 C ATOM 397 CD LYS A 24 -1.571 -3.758 12.850 1.00 0.00 C ATOM 398 CE LYS A 24 -2.090 -5.190 12.671 1.00 0.00 C ATOM 399 NZ LYS A 24 -2.888 -5.645 13.819 1.00 0.00 N ATOM 0 H LYS A 24 -0.262 0.768 11.618 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.490 -1.044 9.798 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.245 -1.646 11.859 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.556 -0.995 12.821 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.137 -2.640 11.857 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.898 -3.241 10.773 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.481 -3.770 12.851 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.886 -3.382 13.823 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.696 -5.243 11.767 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.246 -5.864 12.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.216 -6.617 13.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.304 -5.621 14.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.710 -5.019 13.941 1.00 0.00 H new ATOM 413 N GLY A 25 -3.911 -0.381 9.737 1.00 0.00 N ATOM 414 CA GLY A 25 -5.335 -0.112 9.626 1.00 0.00 C ATOM 415 C GLY A 25 -5.728 0.464 8.267 1.00 0.00 C ATOM 416 O GLY A 25 -6.910 0.411 7.918 1.00 0.00 O ATOM 0 H GLY A 25 -3.536 -0.847 8.911 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.888 -1.035 9.797 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.630 0.586 10.410 1.00 0.00 H new ATOM 420 N ASP A 26 -4.773 0.958 7.472 1.00 0.00 N ATOM 421 CA ASP A 26 -5.013 1.428 6.105 1.00 0.00 C ATOM 422 C ASP A 26 -5.076 0.233 5.142 1.00 0.00 C ATOM 423 O ASP A 26 -4.651 -0.883 5.466 1.00 0.00 O ATOM 424 CB ASP A 26 -3.919 2.452 5.702 1.00 0.00 C ATOM 425 CG ASP A 26 -4.189 3.894 6.171 1.00 0.00 C ATOM 426 OD1 ASP A 26 -5.348 4.193 6.539 1.00 0.00 O ATOM 427 OD2 ASP A 26 -3.249 4.729 6.124 1.00 0.00 O ATOM 0 H ASP A 26 -3.800 1.043 7.764 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.975 1.938 6.051 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.964 2.123 6.111 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.819 2.449 4.617 1.00 0.00 H new ATOM 432 N MET A 27 -5.626 0.429 3.944 1.00 0.00 N ATOM 433 CA MET A 27 -5.703 -0.526 2.868 1.00 0.00 C ATOM 434 C MET A 27 -5.394 0.199 1.555 1.00 0.00 C ATOM 435 O MET A 27 -5.560 1.418 1.459 1.00 0.00 O ATOM 436 CB MET A 27 -7.085 -1.174 2.913 1.00 0.00 C ATOM 437 CG MET A 27 -8.113 -0.408 2.109 1.00 0.00 C ATOM 438 SD MET A 27 -9.843 -0.925 2.246 1.00 0.00 S ATOM 439 CE MET A 27 -9.778 -2.538 1.442 1.00 0.00 C ATOM 0 H MET A 27 -6.054 1.321 3.696 1.00 0.00 H new ATOM 0 HA MET A 27 -4.971 -1.328 2.959 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.017 -2.193 2.532 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.417 -1.242 3.949 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.052 0.641 2.399 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.828 -0.465 1.058 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.621 -2.638 0.758 1.00 0.00 H new ATOM 0 HE2 MET A 27 -8.846 -2.630 0.885 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.829 -3.323 2.197 1.00 0.00 H new ATOM 449 N PHE A 28 -4.996 -0.563 0.539 1.00 0.00 N ATOM 450 CA PHE A 28 -4.450 -0.050 -0.708 1.00 0.00 C ATOM 451 C PHE A 28 -5.103 -0.717 -1.905 1.00 0.00 C ATOM 452 O PHE A 28 -5.689 -1.794 -1.781 1.00 0.00 O ATOM 453 CB PHE A 28 -2.945 -0.315 -0.750 1.00 0.00 C ATOM 454 CG PHE A 28 -2.208 0.035 0.522 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.254 1.344 1.037 1.00 0.00 C ATOM 456 CD2 PHE A 28 -1.525 -0.974 1.220 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.607 1.642 2.247 1.00 0.00 C ATOM 458 CE2 PHE A 28 -0.870 -0.674 2.423 1.00 0.00 C ATOM 459 CZ PHE A 28 -0.907 0.632 2.929 1.00 0.00 C ATOM 0 H PHE A 28 -5.047 -1.581 0.564 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.649 1.021 -0.754 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.781 -1.370 -0.970 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.512 0.254 -1.573 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.786 2.117 0.503 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.504 -1.981 0.830 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.647 2.643 2.652 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.339 -1.447 2.958 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.394 0.864 3.850 1.00 0.00 H new ATOM 469 N ILE A 29 -4.993 -0.086 -3.065 1.00 0.00 N ATOM 470 CA ILE A 29 -5.635 -0.511 -4.299 1.00 0.00 C ATOM 471 C ILE A 29 -4.558 -0.761 -5.358 1.00 0.00 C ATOM 472 O ILE A 29 -3.745 0.125 -5.593 1.00 0.00 O ATOM 473 CB ILE A 29 -6.677 0.562 -4.689 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.118 1.987 -4.909 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.769 0.634 -3.604 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.147 2.896 -5.574 1.00 0.00 C ATOM 0 H ILE A 29 -4.437 0.762 -3.176 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.173 -1.452 -4.190 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.065 0.237 -5.654 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.820 2.413 -3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.222 1.936 -5.528 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.505 1.390 -3.878 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.260 -0.335 -3.517 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.316 0.898 -2.648 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.719 3.889 -5.713 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.426 2.482 -6.543 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.032 2.967 -4.942 1.00 0.00 H new ATOM 488 N VAL A 30 -4.504 -1.944 -5.981 1.00 0.00 N ATOM 489 CA VAL A 30 -3.510 -2.248 -7.012 1.00 0.00 C ATOM 490 C VAL A 30 -3.710 -1.262 -8.164 1.00 0.00 C ATOM 491 O VAL A 30 -4.817 -1.175 -8.711 1.00 0.00 O ATOM 492 CB VAL A 30 -3.567 -3.731 -7.472 1.00 0.00 C ATOM 493 CG1 VAL A 30 -2.607 -4.000 -8.644 1.00 0.00 C ATOM 494 CG2 VAL A 30 -3.152 -4.683 -6.342 1.00 0.00 C ATOM 0 H VAL A 30 -5.145 -2.713 -5.785 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.507 -2.127 -6.603 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.600 -3.908 -7.772 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.675 -5.048 -8.937 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.879 -3.368 -9.489 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.586 -3.775 -8.337 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.203 -5.712 -6.697 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.132 -4.456 -6.031 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.826 -4.557 -5.495 1.00 0.00 H new ATOM 504 N HIS A 31 -2.650 -0.526 -8.511 1.00 0.00 N ATOM 505 CA HIS A 31 -2.617 0.400 -9.636 1.00 0.00 C ATOM 506 C HIS A 31 -1.450 0.135 -10.595 1.00 0.00 C ATOM 507 O HIS A 31 -1.557 0.486 -11.774 1.00 0.00 O ATOM 508 CB HIS A 31 -2.609 1.844 -9.125 1.00 0.00 C ATOM 509 CG HIS A 31 -3.986 2.429 -8.993 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.988 2.397 -9.937 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.400 3.235 -7.976 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.982 3.179 -9.488 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.679 3.701 -8.292 1.00 0.00 N ATOM 0 H HIS A 31 -1.768 -0.562 -7.999 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.522 0.236 -10.221 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.112 1.877 -8.156 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.022 2.461 -9.806 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.977 1.876 -10.814 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.839 3.472 -7.084 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.904 3.363 -10.020 1.00 0.00 H new ATOM 521 N ASN A 32 -0.366 -0.507 -10.142 1.00 0.00 N ATOM 522 CA ASN A 32 0.600 -1.185 -11.009 1.00 0.00 C ATOM 523 C ASN A 32 1.345 -2.275 -10.243 1.00 0.00 C ATOM 524 O ASN A 32 1.413 -2.257 -9.013 1.00 0.00 O ATOM 525 CB ASN A 32 1.618 -0.210 -11.633 1.00 0.00 C ATOM 526 CG ASN A 32 2.403 -0.817 -12.792 1.00 0.00 C ATOM 527 OD1 ASN A 32 1.965 -1.782 -13.420 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.586 -0.300 -13.062 1.00 0.00 N ATOM 0 H ASN A 32 -0.134 -0.570 -9.151 1.00 0.00 H new ATOM 0 HA ASN A 32 0.025 -1.633 -11.819 1.00 0.00 H new ATOM 0 HB2 ASN A 32 1.092 0.677 -11.985 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.316 0.118 -10.863 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.160 -0.699 -13.805 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.927 0.499 -12.528 1.00 0.00 H new ATOM 535 N GLU A 33 1.945 -3.181 -11.002 1.00 0.00 N ATOM 536 CA GLU A 33 2.693 -4.360 -10.602 1.00 0.00 C ATOM 537 C GLU A 33 4.106 -4.155 -11.136 1.00 0.00 C ATOM 538 O GLU A 33 4.298 -3.848 -12.320 1.00 0.00 O ATOM 539 CB GLU A 33 2.045 -5.620 -11.203 1.00 0.00 C ATOM 540 CG GLU A 33 0.696 -5.908 -10.526 1.00 0.00 C ATOM 541 CD GLU A 33 -0.298 -6.720 -11.369 1.00 0.00 C ATOM 542 OE1 GLU A 33 0.064 -7.396 -12.358 1.00 0.00 O ATOM 543 OE2 GLU A 33 -1.518 -6.615 -11.089 1.00 0.00 O ATOM 0 H GLU A 33 1.915 -3.097 -12.018 1.00 0.00 H new ATOM 0 HA GLU A 33 2.703 -4.496 -9.521 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.899 -5.485 -12.275 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.711 -6.474 -11.077 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.882 -6.444 -9.595 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.231 -4.959 -10.259 1.00 0.00 H new ATOM 550 N LEU A 34 5.079 -4.253 -10.238 1.00 0.00 N ATOM 551 CA LEU A 34 6.500 -4.104 -10.547 1.00 0.00 C ATOM 552 C LEU A 34 7.192 -5.479 -10.431 1.00 0.00 C ATOM 553 O LEU A 34 6.526 -6.519 -10.371 1.00 0.00 O ATOM 554 CB LEU A 34 7.083 -3.022 -9.612 1.00 0.00 C ATOM 555 CG LEU A 34 6.427 -1.624 -9.738 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.289 -0.947 -8.374 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.253 -0.711 -10.638 1.00 0.00 C ATOM 0 H LEU A 34 4.900 -4.443 -9.252 1.00 0.00 H new ATOM 0 HA LEU A 34 6.668 -3.769 -11.571 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.983 -3.362 -8.581 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.150 -2.926 -9.814 1.00 0.00 H new ATOM 0 HG LEU A 34 5.439 -1.781 -10.171 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.825 0.032 -8.499 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.668 -1.563 -7.723 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.275 -0.827 -7.926 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.770 0.264 -10.709 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.251 -0.591 -10.217 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.329 -1.152 -11.632 1.00 0.00 H new ATOM 569 N GLU A 35 8.525 -5.501 -10.382 1.00 0.00 N ATOM 570 CA GLU A 35 9.330 -6.683 -10.073 1.00 0.00 C ATOM 571 C GLU A 35 10.380 -6.270 -9.058 1.00 0.00 C ATOM 572 O GLU A 35 11.428 -5.762 -9.457 1.00 0.00 O ATOM 573 CB GLU A 35 10.047 -7.219 -11.314 1.00 0.00 C ATOM 574 CG GLU A 35 9.133 -7.818 -12.374 1.00 0.00 C ATOM 575 CD GLU A 35 9.824 -7.656 -13.722 1.00 0.00 C ATOM 576 OE1 GLU A 35 10.682 -8.498 -14.077 1.00 0.00 O ATOM 577 OE2 GLU A 35 9.558 -6.621 -14.377 1.00 0.00 O ATOM 0 H GLU A 35 9.091 -4.672 -10.562 1.00 0.00 H new ATOM 0 HA GLU A 35 8.675 -7.467 -9.693 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.618 -6.407 -11.764 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.764 -7.979 -11.002 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.943 -8.871 -12.165 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.167 -7.314 -12.376 1.00 0.00 H new ATOM 584 N ASP A 36 10.054 -6.425 -7.775 1.00 0.00 N ATOM 585 CA ASP A 36 10.940 -6.323 -6.604 1.00 0.00 C ATOM 586 C ASP A 36 10.154 -6.469 -5.278 1.00 0.00 C ATOM 587 O ASP A 36 10.603 -5.999 -4.236 1.00 0.00 O ATOM 588 CB ASP A 36 11.793 -5.027 -6.587 1.00 0.00 C ATOM 589 CG ASP A 36 13.226 -5.277 -6.115 1.00 0.00 C ATOM 590 OD1 ASP A 36 13.463 -6.183 -5.285 1.00 0.00 O ATOM 591 OD2 ASP A 36 14.128 -4.558 -6.610 1.00 0.00 O ATOM 0 H ASP A 36 9.095 -6.641 -7.502 1.00 0.00 H new ATOM 0 HA ASP A 36 11.636 -7.157 -6.693 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.813 -4.596 -7.588 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.321 -4.293 -5.933 1.00 0.00 H new ATOM 596 N GLY A 37 8.937 -7.029 -5.294 1.00 0.00 N ATOM 597 CA GLY A 37 8.040 -7.141 -4.135 1.00 0.00 C ATOM 598 C GLY A 37 7.239 -5.860 -3.841 1.00 0.00 C ATOM 599 O GLY A 37 6.420 -5.838 -2.918 1.00 0.00 O ATOM 0 H GLY A 37 8.536 -7.430 -6.142 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.344 -7.962 -4.305 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.629 -7.399 -3.255 1.00 0.00 H new ATOM 603 N TRP A 38 7.459 -4.793 -4.619 1.00 0.00 N ATOM 604 CA TRP A 38 6.821 -3.482 -4.507 1.00 0.00 C ATOM 605 C TRP A 38 5.659 -3.373 -5.497 1.00 0.00 C ATOM 606 O TRP A 38 5.702 -3.968 -6.572 1.00 0.00 O ATOM 607 CB TRP A 38 7.863 -2.387 -4.794 1.00 0.00 C ATOM 608 CG TRP A 38 8.863 -2.194 -3.696 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.074 -2.782 -3.559 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.650 -1.468 -2.462 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.618 -2.467 -2.330 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.737 -1.722 -1.577 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.563 -0.723 -1.974 1.00 0.00 C ATOM 614 CZ2 TRP A 38 9.709 -1.309 -0.239 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.506 -0.336 -0.627 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.557 -0.669 0.241 1.00 0.00 C ATOM 0 H TRP A 38 8.128 -4.827 -5.388 1.00 0.00 H new ATOM 0 HA TRP A 38 6.428 -3.356 -3.498 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.392 -2.636 -5.714 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.345 -1.444 -4.969 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.546 -3.407 -4.303 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.548 -2.748 -2.021 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.762 -0.445 -2.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.556 -1.480 0.409 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.655 0.217 -0.259 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.478 -0.430 1.291 1.00 0.00 H new ATOM 627 N MET A 39 4.640 -2.571 -5.207 1.00 0.00 N ATOM 628 CA MET A 39 3.478 -2.340 -6.059 1.00 0.00 C ATOM 629 C MET A 39 3.091 -0.871 -5.966 1.00 0.00 C ATOM 630 O MET A 39 3.192 -0.256 -4.901 1.00 0.00 O ATOM 631 CB MET A 39 2.316 -3.234 -5.613 1.00 0.00 C ATOM 632 CG MET A 39 2.601 -4.716 -5.894 1.00 0.00 C ATOM 633 SD MET A 39 1.489 -5.863 -5.059 1.00 0.00 S ATOM 634 CE MET A 39 2.120 -5.703 -3.366 1.00 0.00 C ATOM 0 H MET A 39 4.599 -2.042 -4.336 1.00 0.00 H new ATOM 0 HA MET A 39 3.717 -2.587 -7.093 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.137 -3.093 -4.547 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.406 -2.934 -6.132 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.539 -4.887 -6.969 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.625 -4.939 -5.594 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.606 -6.413 -2.718 1.00 0.00 H new ATOM 0 HE2 MET A 39 3.190 -5.911 -3.355 1.00 0.00 H new ATOM 0 HE3 MET A 39 1.944 -4.689 -3.006 1.00 0.00 H new ATOM 644 N TRP A 40 2.640 -0.307 -7.087 1.00 0.00 N ATOM 645 CA TRP A 40 2.065 1.034 -7.085 1.00 0.00 C ATOM 646 C TRP A 40 0.591 0.951 -6.704 1.00 0.00 C ATOM 647 O TRP A 40 -0.133 0.087 -7.217 1.00 0.00 O ATOM 648 CB TRP A 40 2.213 1.707 -8.448 1.00 0.00 C ATOM 649 CG TRP A 40 2.032 3.189 -8.383 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.861 3.858 -8.460 1.00 0.00 C ATOM 651 CD2 TRP A 40 3.052 4.198 -8.148 1.00 0.00 C ATOM 652 NE1 TRP A 40 1.095 5.212 -8.335 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.433 5.480 -8.129 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.441 4.141 -7.926 1.00 0.00 C ATOM 655 CZ2 TRP A 40 3.164 6.655 -7.906 1.00 0.00 C ATOM 656 CZ3 TRP A 40 5.185 5.310 -7.682 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.547 6.564 -7.670 1.00 0.00 C ATOM 0 H TRP A 40 2.662 -0.757 -8.002 1.00 0.00 H new ATOM 0 HA TRP A 40 2.604 1.638 -6.355 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.200 1.483 -8.854 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.482 1.286 -9.138 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.109 3.403 -8.598 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.369 5.926 -8.388 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.943 3.185 -7.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.672 7.616 -7.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.248 5.245 -7.504 1.00 0.00 H new ATOM 0 HH2 TRP A 40 5.121 7.459 -7.479 1.00 0.00 H new ATOM 668 N VAL A 41 0.132 1.858 -5.842 1.00 0.00 N ATOM 669 CA VAL A 41 -1.213 1.823 -5.275 1.00 0.00 C ATOM 670 C VAL A 41 -1.815 3.234 -5.161 1.00 0.00 C ATOM 671 O VAL A 41 -1.420 4.166 -5.870 1.00 0.00 O ATOM 672 CB VAL A 41 -1.242 0.992 -3.964 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.780 -0.463 -4.151 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.450 1.632 -2.822 1.00 0.00 C ATOM 0 H VAL A 41 0.691 2.646 -5.515 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.876 1.297 -5.962 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.296 0.983 -3.687 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.826 -0.985 -3.195 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.431 -0.962 -4.868 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.245 -0.474 -4.522 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.512 0.999 -1.937 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.593 1.739 -3.118 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.866 2.614 -2.596 1.00 0.00 H new ATOM 684 N THR A 42 -2.876 3.377 -4.370 1.00 0.00 N ATOM 685 CA THR A 42 -3.221 4.606 -3.659 1.00 0.00 C ATOM 686 C THR A 42 -3.619 4.201 -2.232 1.00 0.00 C ATOM 687 O THR A 42 -4.005 3.044 -2.007 1.00 0.00 O ATOM 688 CB THR A 42 -4.363 5.324 -4.401 1.00 0.00 C ATOM 689 OG1 THR A 42 -3.990 5.501 -5.749 1.00 0.00 O ATOM 690 CG2 THR A 42 -4.720 6.700 -3.843 1.00 0.00 C ATOM 0 H THR A 42 -3.538 2.620 -4.201 1.00 0.00 H new ATOM 0 HA THR A 42 -2.385 5.304 -3.616 1.00 0.00 H new ATOM 0 HB THR A 42 -5.240 4.688 -4.278 1.00 0.00 H new ATOM 0 HG1 THR A 42 -3.062 5.212 -5.872 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.533 7.130 -4.428 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.033 6.601 -2.804 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.849 7.353 -3.899 1.00 0.00 H new ATOM 698 N ASN A 43 -3.543 5.136 -1.283 1.00 0.00 N ATOM 699 CA ASN A 43 -4.022 4.997 0.086 1.00 0.00 C ATOM 700 C ASN A 43 -5.345 5.739 0.245 1.00 0.00 C ATOM 701 O ASN A 43 -5.392 6.967 0.175 1.00 0.00 O ATOM 702 CB ASN A 43 -2.997 5.555 1.079 1.00 0.00 C ATOM 703 CG ASN A 43 -3.405 5.233 2.523 1.00 0.00 C ATOM 704 OD1 ASN A 43 -4.517 4.792 2.799 1.00 0.00 O ATOM 705 ND2 ASN A 43 -2.544 5.471 3.493 1.00 0.00 N ATOM 0 H ASN A 43 -3.127 6.050 -1.460 1.00 0.00 H new ATOM 0 HA ASN A 43 -4.168 3.937 0.296 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.015 5.131 0.871 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.912 6.634 0.953 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.804 5.289 4.462 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.618 5.837 3.274 1.00 0.00 H new ATOM 712 N LEU A 44 -6.416 4.994 0.520 1.00 0.00 N ATOM 713 CA LEU A 44 -7.775 5.513 0.684 1.00 0.00 C ATOM 714 C LEU A 44 -7.940 6.418 1.918 1.00 0.00 C ATOM 715 O LEU A 44 -9.025 6.951 2.153 1.00 0.00 O ATOM 716 CB LEU A 44 -8.775 4.340 0.743 1.00 0.00 C ATOM 717 CG LEU A 44 -8.651 3.303 -0.395 1.00 0.00 C ATOM 718 CD1 LEU A 44 -9.754 2.244 -0.274 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.715 3.939 -1.789 1.00 0.00 C ATOM 0 H LEU A 44 -6.361 3.982 0.638 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.981 6.141 -0.183 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.649 3.825 1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.786 4.747 0.732 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.670 2.841 -0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.654 1.520 -1.083 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.664 1.732 0.684 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.730 2.726 -0.337 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.623 3.162 -2.548 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.668 4.454 -1.911 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.900 4.654 -1.901 1.00 0.00 H new ATOM 731 N ARG A 45 -6.906 6.572 2.752 1.00 0.00 N ATOM 732 CA ARG A 45 -6.928 7.491 3.884 1.00 0.00 C ATOM 733 C ARG A 45 -6.922 8.951 3.421 1.00 0.00 C ATOM 734 O ARG A 45 -7.710 9.718 3.971 1.00 0.00 O ATOM 735 CB ARG A 45 -5.769 7.161 4.832 1.00 0.00 C ATOM 736 CG ARG A 45 -5.828 7.968 6.134 1.00 0.00 C ATOM 737 CD ARG A 45 -4.751 7.593 7.162 1.00 0.00 C ATOM 738 NE ARG A 45 -3.388 7.580 6.606 1.00 0.00 N ATOM 739 CZ ARG A 45 -2.607 8.638 6.327 1.00 0.00 C ATOM 740 NH1 ARG A 45 -3.034 9.888 6.510 1.00 0.00 N ATOM 741 NH2 ARG A 45 -1.382 8.449 5.853 1.00 0.00 N ATOM 0 H ARG A 45 -6.030 6.059 2.656 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.859 7.362 4.437 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.788 6.097 5.067 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.823 7.360 4.328 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.732 9.027 5.895 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -6.810 7.831 6.588 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.790 8.299 7.991 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -4.977 6.608 7.571 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.990 6.662 6.410 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -3.973 10.059 6.870 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.421 10.673 6.290 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.034 7.502 5.701 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.788 9.251 5.641 1.00 0.00 H new ATOM 755 N THR A 46 -6.060 9.349 2.477 1.00 0.00 N ATOM 756 CA THR A 46 -5.984 10.742 2.015 1.00 0.00 C ATOM 757 C THR A 46 -5.799 10.888 0.500 1.00 0.00 C ATOM 758 O THR A 46 -5.655 12.016 0.027 1.00 0.00 O ATOM 759 CB THR A 46 -4.884 11.518 2.758 1.00 0.00 C ATOM 760 OG1 THR A 46 -3.606 10.978 2.508 1.00 0.00 O ATOM 761 CG2 THR A 46 -5.061 11.602 4.269 1.00 0.00 C ATOM 0 H THR A 46 -5.401 8.722 2.015 1.00 0.00 H new ATOM 0 HA THR A 46 -6.957 11.174 2.251 1.00 0.00 H new ATOM 0 HB THR A 46 -4.975 12.527 2.357 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.931 11.496 2.994 1.00 0.00 H new ATOM 0 HG21 THR A 46 -4.236 12.168 4.701 1.00 0.00 H new ATOM 0 HG22 THR A 46 -6.003 12.101 4.498 1.00 0.00 H new ATOM 0 HG23 THR A 46 -5.071 10.597 4.691 1.00 0.00 H new ATOM 769 N ASP A 47 -5.825 9.788 -0.263 1.00 0.00 N ATOM 770 CA ASP A 47 -5.549 9.732 -1.708 1.00 0.00 C ATOM 771 C ASP A 47 -4.044 9.843 -2.018 1.00 0.00 C ATOM 772 O ASP A 47 -3.652 10.170 -3.137 1.00 0.00 O ATOM 773 CB ASP A 47 -6.395 10.763 -2.488 1.00 0.00 C ATOM 774 CG ASP A 47 -6.877 10.222 -3.829 1.00 0.00 C ATOM 775 OD1 ASP A 47 -7.839 9.414 -3.789 1.00 0.00 O ATOM 776 OD2 ASP A 47 -6.390 10.657 -4.898 1.00 0.00 O ATOM 0 H ASP A 47 -6.049 8.872 0.125 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.856 8.746 -2.057 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.256 11.053 -1.886 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.804 11.664 -2.654 1.00 0.00 H new ATOM 781 N GLU A 48 -3.185 9.568 -1.026 1.00 0.00 N ATOM 782 CA GLU A 48 -1.727 9.507 -1.171 1.00 0.00 C ATOM 783 C GLU A 48 -1.336 8.400 -2.143 1.00 0.00 C ATOM 784 O GLU A 48 -1.928 7.317 -2.106 1.00 0.00 O ATOM 785 CB GLU A 48 -1.067 9.227 0.187 1.00 0.00 C ATOM 786 CG GLU A 48 -0.693 10.535 0.876 1.00 0.00 C ATOM 787 CD GLU A 48 -0.124 10.330 2.282 1.00 0.00 C ATOM 788 OE1 GLU A 48 -0.673 9.510 3.056 1.00 0.00 O ATOM 789 OE2 GLU A 48 0.849 11.032 2.643 1.00 0.00 O ATOM 0 H GLU A 48 -3.497 9.377 -0.074 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.386 10.469 -1.554 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.748 8.657 0.819 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.176 8.615 0.046 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.041 11.063 0.267 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.575 11.172 0.937 1.00 0.00 H new ATOM 796 N GLN A 49 -0.314 8.639 -2.969 1.00 0.00 N ATOM 797 CA GLN A 49 0.094 7.737 -4.035 1.00 0.00 C ATOM 798 C GLN A 49 1.610 7.577 -4.019 1.00 0.00 C ATOM 799 O GLN A 49 2.320 8.441 -3.510 1.00 0.00 O ATOM 800 CB GLN A 49 -0.361 8.288 -5.398 1.00 0.00 C ATOM 801 CG GLN A 49 -1.888 8.254 -5.544 1.00 0.00 C ATOM 802 CD GLN A 49 -2.431 9.123 -6.674 1.00 0.00 C ATOM 803 OE1 GLN A 49 -1.811 10.084 -7.121 1.00 0.00 O ATOM 804 NE2 GLN A 49 -3.608 8.815 -7.187 1.00 0.00 N ATOM 0 H GLN A 49 0.259 9.481 -2.910 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.372 6.764 -3.876 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.007 9.313 -5.512 1.00 0.00 H new ATOM 0 HB3 GLN A 49 0.094 7.703 -6.197 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.202 7.224 -5.711 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.338 8.577 -4.605 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.131 8.019 -6.822 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.995 9.374 -7.948 1.00 0.00 H new ATOM 813 N GLY A 50 2.088 6.456 -4.561 1.00 0.00 N ATOM 814 CA GLY A 50 3.427 5.955 -4.303 1.00 0.00 C ATOM 815 C GLY A 50 3.423 4.441 -4.072 1.00 0.00 C ATOM 816 O GLY A 50 2.501 3.732 -4.500 1.00 0.00 O ATOM 0 H GLY A 50 1.547 5.869 -5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.075 6.194 -5.146 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.843 6.457 -3.429 1.00 0.00 H new ATOM 820 N LEU A 51 4.459 3.935 -3.402 1.00 0.00 N ATOM 821 CA LEU A 51 4.823 2.519 -3.353 1.00 0.00 C ATOM 822 C LEU A 51 4.500 1.844 -2.022 1.00 0.00 C ATOM 823 O LEU A 51 4.674 2.468 -0.978 1.00 0.00 O ATOM 824 CB LEU A 51 6.340 2.457 -3.613 1.00 0.00 C ATOM 825 CG LEU A 51 6.702 2.744 -5.077 1.00 0.00 C ATOM 826 CD1 LEU A 51 8.217 2.794 -5.261 1.00 0.00 C ATOM 827 CD2 LEU A 51 6.125 1.658 -5.988 1.00 0.00 C ATOM 0 H LEU A 51 5.091 4.522 -2.858 1.00 0.00 H new ATOM 0 HA LEU A 51 4.239 1.978 -4.098 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.845 3.178 -2.970 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.712 1.470 -3.338 1.00 0.00 H new ATOM 0 HG LEU A 51 6.277 3.712 -5.344 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.450 2.999 -6.306 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.634 3.583 -4.635 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.650 1.836 -4.974 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.389 1.874 -7.023 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.535 0.689 -5.703 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.040 1.637 -5.887 1.00 0.00 H new ATOM 839 N ILE A 52 4.100 0.564 -2.054 1.00 0.00 N ATOM 840 CA ILE A 52 3.945 -0.362 -0.915 1.00 0.00 C ATOM 841 C ILE A 52 4.554 -1.722 -1.302 1.00 0.00 C ATOM 842 O ILE A 52 4.596 -2.040 -2.490 1.00 0.00 O ATOM 843 CB ILE A 52 2.456 -0.496 -0.500 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.604 -1.225 -1.549 1.00 0.00 C ATOM 845 CG2 ILE A 52 1.866 0.885 -0.203 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.386 -2.700 -1.217 1.00 0.00 C ATOM 0 H ILE A 52 3.859 0.114 -2.937 1.00 0.00 H new ATOM 0 HA ILE A 52 4.473 0.032 -0.046 1.00 0.00 H new ATOM 0 HB ILE A 52 2.433 -1.108 0.402 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.637 -0.730 -1.632 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.088 -1.145 -2.522 1.00 0.00 H new ATOM 0 HG21 ILE A 52 0.821 0.779 0.087 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.423 1.351 0.610 1.00 0.00 H new ATOM 0 HG23 ILE A 52 1.934 1.509 -1.094 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.777 -3.162 -1.994 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.349 -3.207 -1.162 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.876 -2.785 -0.258 1.00 0.00 H new ATOM 858 N VAL A 53 4.993 -2.507 -0.317 1.00 0.00 N ATOM 859 CA VAL A 53 5.389 -3.916 -0.408 1.00 0.00 C ATOM 860 C VAL A 53 4.235 -4.866 -0.124 1.00 0.00 C ATOM 861 O VAL A 53 3.403 -4.607 0.748 1.00 0.00 O ATOM 862 CB VAL A 53 6.624 -4.276 0.488 1.00 0.00 C ATOM 863 CG1 VAL A 53 7.948 -4.293 -0.273 1.00 0.00 C ATOM 864 CG2 VAL A 53 6.729 -3.419 1.751 1.00 0.00 C ATOM 0 H VAL A 53 5.089 -2.151 0.634 1.00 0.00 H new ATOM 0 HA VAL A 53 5.694 -4.051 -1.446 1.00 0.00 H new ATOM 0 HB VAL A 53 6.430 -5.299 0.809 1.00 0.00 H new ATOM 0 HG11 VAL A 53 8.757 -4.550 0.411 1.00 0.00 H new ATOM 0 HG12 VAL A 53 7.899 -5.033 -1.072 1.00 0.00 H new ATOM 0 HG13 VAL A 53 8.134 -3.308 -0.702 1.00 0.00 H new ATOM 0 HG21 VAL A 53 7.605 -3.721 2.324 1.00 0.00 H new ATOM 0 HG22 VAL A 53 6.822 -2.370 1.472 1.00 0.00 H new ATOM 0 HG23 VAL A 53 5.834 -3.555 2.358 1.00 0.00 H new ATOM 874 N GLU A 54 4.270 -6.028 -0.788 1.00 0.00 N ATOM 875 CA GLU A 54 3.422 -7.166 -0.419 1.00 0.00 C ATOM 876 C GLU A 54 3.675 -7.607 1.014 1.00 0.00 C ATOM 877 O GLU A 54 2.827 -8.258 1.621 1.00 0.00 O ATOM 878 CB GLU A 54 3.562 -8.343 -1.372 1.00 0.00 C ATOM 879 CG GLU A 54 4.872 -9.106 -1.352 1.00 0.00 C ATOM 880 CD GLU A 54 5.070 -10.093 -0.187 1.00 0.00 C ATOM 881 OE1 GLU A 54 4.241 -11.016 0.012 1.00 0.00 O ATOM 882 OE2 GLU A 54 6.110 -9.990 0.507 1.00 0.00 O ATOM 0 H GLU A 54 4.880 -6.204 -1.587 1.00 0.00 H new ATOM 0 HA GLU A 54 2.394 -6.812 -0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.759 -9.048 -1.157 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.401 -7.976 -2.386 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.960 -9.659 -2.287 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.688 -8.384 -1.331 1.00 0.00 H new ATOM 889 N ASP A 55 4.846 -7.252 1.547 1.00 0.00 N ATOM 890 CA ASP A 55 5.370 -7.823 2.769 1.00 0.00 C ATOM 891 C ASP A 55 4.486 -7.507 3.981 1.00 0.00 C ATOM 892 O ASP A 55 4.485 -8.219 4.986 1.00 0.00 O ATOM 893 CB ASP A 55 6.803 -7.375 3.035 1.00 0.00 C ATOM 894 CG ASP A 55 7.349 -8.158 4.226 1.00 0.00 C ATOM 895 OD1 ASP A 55 7.835 -9.287 4.004 1.00 0.00 O ATOM 896 OD2 ASP A 55 7.437 -7.586 5.334 1.00 0.00 O ATOM 0 H ASP A 55 5.457 -6.550 1.130 1.00 0.00 H new ATOM 0 HA ASP A 55 5.369 -8.903 2.623 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.422 -7.547 2.154 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.832 -6.305 3.241 1.00 0.00 H new ATOM 901 N LEU A 56 3.725 -6.415 3.892 1.00 0.00 N ATOM 902 CA LEU A 56 3.174 -5.672 5.020 1.00 0.00 C ATOM 903 C LEU A 56 1.643 -5.665 4.986 1.00 0.00 C ATOM 904 O LEU A 56 1.022 -4.942 5.774 1.00 0.00 O ATOM 905 CB LEU A 56 3.774 -4.247 4.999 1.00 0.00 C ATOM 906 CG LEU A 56 5.311 -4.188 4.940 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.819 -2.743 4.909 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.942 -4.923 6.117 1.00 0.00 C ATOM 0 H LEU A 56 3.466 -6.009 2.993 1.00 0.00 H new ATOM 0 HA LEU A 56 3.445 -6.155 5.958 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.372 -3.713 4.138 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.439 -3.715 5.890 1.00 0.00 H new ATOM 0 HG LEU A 56 5.607 -4.683 4.015 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.908 -2.741 4.868 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.421 -2.236 4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.489 -2.222 5.808 1.00 0.00 H new ATOM 0 HD21 LEU A 56 7.028 -4.862 6.044 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.614 -4.465 7.050 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.636 -5.969 6.099 1.00 0.00 H new ATOM 920 N VAL A 57 1.037 -6.424 4.071 1.00 0.00 N ATOM 921 CA VAL A 57 -0.377 -6.391 3.733 1.00 0.00 C ATOM 922 C VAL A 57 -0.921 -7.823 3.632 1.00 0.00 C ATOM 923 O VAL A 57 -0.146 -8.769 3.480 1.00 0.00 O ATOM 924 CB VAL A 57 -0.558 -5.607 2.418 1.00 0.00 C ATOM 925 CG1 VAL A 57 -0.273 -4.109 2.565 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.335 -6.143 1.296 1.00 0.00 C ATOM 0 H VAL A 57 1.551 -7.112 3.520 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.945 -5.883 4.512 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.608 -5.748 2.162 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.418 -3.615 1.604 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.953 -3.680 3.300 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.756 -3.965 2.895 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.172 -5.559 0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.380 -6.065 1.594 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.090 -7.187 1.103 1.00 0.00 H new ATOM 936 N GLU A 58 -2.243 -7.974 3.700 1.00 0.00 N ATOM 937 CA GLU A 58 -2.965 -9.212 3.437 1.00 0.00 C ATOM 938 C GLU A 58 -3.773 -9.054 2.155 1.00 0.00 C ATOM 939 O GLU A 58 -4.214 -7.952 1.807 1.00 0.00 O ATOM 940 CB GLU A 58 -3.890 -9.578 4.612 1.00 0.00 C ATOM 941 CG GLU A 58 -5.026 -8.561 4.856 1.00 0.00 C ATOM 942 CD GLU A 58 -6.469 -9.094 4.797 1.00 0.00 C ATOM 943 OE1 GLU A 58 -6.771 -10.137 4.170 1.00 0.00 O ATOM 944 OE2 GLU A 58 -7.352 -8.412 5.379 1.00 0.00 O ATOM 0 H GLU A 58 -2.863 -7.204 3.950 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.245 -10.022 3.321 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.328 -10.559 4.425 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.292 -9.664 5.519 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.872 -8.110 5.836 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.930 -7.763 4.120 1.00 0.00 H new ATOM 951 N GLU A 59 -4.026 -10.174 1.490 1.00 0.00 N ATOM 952 CA GLU A 59 -4.729 -10.247 0.215 1.00 0.00 C ATOM 953 C GLU A 59 -6.239 -10.203 0.418 1.00 0.00 C ATOM 954 O GLU A 59 -6.981 -11.127 0.088 1.00 0.00 O ATOM 955 CB GLU A 59 -4.204 -11.388 -0.657 1.00 0.00 C ATOM 956 CG GLU A 59 -4.171 -12.766 0.001 1.00 0.00 C ATOM 957 CD GLU A 59 -5.487 -13.542 -0.147 1.00 0.00 C ATOM 958 OE1 GLU A 59 -5.858 -13.852 -1.308 1.00 0.00 O ATOM 959 OE2 GLU A 59 -6.170 -13.809 0.873 1.00 0.00 O ATOM 0 H GLU A 59 -3.737 -11.089 1.836 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.508 -9.354 -0.370 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.821 -11.449 -1.553 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -3.194 -11.137 -0.982 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.362 -13.350 -0.437 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -3.943 -12.650 1.061 1.00 0.00 H new ATOM 966 N VAL A 60 -6.709 -9.096 0.980 1.00 0.00 N ATOM 967 CA VAL A 60 -8.116 -8.913 1.253 1.00 0.00 C ATOM 968 C VAL A 60 -8.924 -8.973 -0.056 1.00 0.00 C ATOM 969 O VAL A 60 -8.397 -8.831 -1.165 1.00 0.00 O ATOM 970 CB VAL A 60 -8.301 -7.610 2.056 1.00 0.00 C ATOM 971 CG1 VAL A 60 -8.395 -6.357 1.167 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.506 -7.741 2.991 1.00 0.00 C ATOM 0 H VAL A 60 -6.123 -8.308 1.255 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.507 -9.722 1.870 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.403 -7.466 2.657 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.524 -5.475 1.794 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.480 -6.256 0.583 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.247 -6.452 0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.631 -6.817 3.555 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.404 -7.931 2.403 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -9.343 -8.568 3.681 1.00 0.00 H new