USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 336 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 3 ASN : amide:sc= -0.799 K(o=-0.8,f=-4.9!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 112:sc= 0.984 USER MOD Single : A 13 HIS : no HE2:sc= 0.189 K(o=0.19,f=-2!) USER MOD Single : A 17 THR OG1 : rot 107:sc= 1.27 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0329 USER MOD Single : A 25 GLN : amide:sc= -1.27! C(o=-1.3!,f=-13!) USER MOD Single : A 26 SER OG : rot -161:sc= 0.887 USER MOD Single : A 27 GLN : amide:sc= -0.549 X(o=-0.55,f=-0.38) USER MOD Single : A 33 GLN : amide:sc= -0.0411 K(o=-0.041,f=-1.3) USER MOD Single : A 34 ASN : amide:sc= 0.157 X(o=0.16,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 0.081 37.295 -10.285 1.00 0.00 N ATOM 2 CA ASP A 2 1.245 36.362 -10.291 1.00 0.00 C ATOM 3 C ASP A 2 0.795 34.921 -10.560 1.00 0.00 C ATOM 4 O ASP A 2 -0.358 34.686 -10.927 1.00 0.00 O ATOM 5 CB ASP A 2 1.946 36.463 -8.931 1.00 0.00 C ATOM 6 CG ASP A 2 1.049 36.028 -7.795 1.00 0.00 C ATOM 7 OD1 ASP A 2 -0.039 36.622 -7.646 1.00 0.00 O ATOM 8 OD2 ASP A 2 1.423 35.084 -7.074 1.00 0.00 O ATOM 0 HA ASP A 2 1.933 36.639 -11.090 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.844 35.845 -8.940 1.00 0.00 H new ATOM 0 HB3 ASP A 2 2.268 37.491 -8.765 1.00 0.00 H new ATOM 15 N ASN A 3 1.706 33.965 -10.372 1.00 0.00 N ATOM 16 CA ASN A 3 1.396 32.552 -10.588 1.00 0.00 C ATOM 17 C ASN A 3 1.764 31.719 -9.355 1.00 0.00 C ATOM 18 O ASN A 3 2.805 31.058 -9.325 1.00 0.00 O ATOM 19 CB ASN A 3 2.133 32.030 -11.828 1.00 0.00 C ATOM 20 CG ASN A 3 1.608 30.684 -12.296 1.00 0.00 C ATOM 21 OD1 ASN A 3 0.832 30.030 -11.602 1.00 0.00 O ATOM 22 ND2 ASN A 3 2.030 30.260 -13.477 1.00 0.00 N ATOM 0 H ASN A 3 2.664 34.144 -10.071 1.00 0.00 H new ATOM 0 HA ASN A 3 0.323 32.457 -10.753 1.00 0.00 H new ATOM 0 HB2 ASN A 3 2.035 32.755 -12.636 1.00 0.00 H new ATOM 0 HB3 ASN A 3 3.196 31.943 -11.604 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.711 29.362 -13.840 1.00 0.00 H new ATOM 0 HD22 ASN A 3 2.674 30.831 -14.024 1.00 0.00 H new ATOM 29 N PRO A 4 0.910 31.747 -8.311 1.00 0.00 N ATOM 30 CA PRO A 4 1.148 31.003 -7.068 1.00 0.00 C ATOM 31 C PRO A 4 0.719 29.528 -7.138 1.00 0.00 C ATOM 32 O PRO A 4 0.599 28.867 -6.102 1.00 0.00 O ATOM 33 CB PRO A 4 0.284 31.767 -6.066 1.00 0.00 C ATOM 34 CG PRO A 4 -0.878 32.245 -6.869 1.00 0.00 C ATOM 35 CD PRO A 4 -0.349 32.520 -8.255 1.00 0.00 C ATOM 0 HA PRO A 4 2.208 30.953 -6.819 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.037 31.124 -5.246 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.831 32.600 -5.623 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.668 31.494 -6.896 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.309 33.145 -6.431 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.052 32.197 -9.023 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.173 33.584 -8.412 1.00 0.00 H new ATOM 43 N SER A 5 0.500 29.007 -8.352 1.00 0.00 N ATOM 44 CA SER A 5 0.090 27.606 -8.528 1.00 0.00 C ATOM 45 C SER A 5 1.081 26.631 -7.902 1.00 0.00 C ATOM 46 O SER A 5 0.740 25.482 -7.613 1.00 0.00 O ATOM 47 CB SER A 5 -0.112 27.277 -10.011 1.00 0.00 C ATOM 48 OG SER A 5 -1.489 27.312 -10.357 1.00 0.00 O ATOM 0 H SER A 5 0.599 29.530 -9.222 1.00 0.00 H new ATOM 0 HA SER A 5 -0.860 27.488 -8.007 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.439 27.991 -10.624 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.296 26.290 -10.227 1.00 0.00 H new ATOM 0 HG SER A 5 -1.593 27.101 -11.308 1.00 0.00 H new ATOM 54 N LEU A 6 2.294 27.104 -7.675 1.00 0.00 N ATOM 55 CA LEU A 6 3.345 26.293 -7.058 1.00 0.00 C ATOM 56 C LEU A 6 2.883 25.733 -5.711 1.00 0.00 C ATOM 57 O LEU A 6 3.185 24.590 -5.368 1.00 0.00 O ATOM 58 CB LEU A 6 4.629 27.114 -6.884 1.00 0.00 C ATOM 59 CG LEU A 6 4.449 28.466 -6.192 1.00 0.00 C ATOM 60 CD1 LEU A 6 5.181 28.486 -4.860 1.00 0.00 C ATOM 61 CD2 LEU A 6 4.938 29.595 -7.085 1.00 0.00 C ATOM 0 H LEU A 6 2.583 28.054 -7.909 1.00 0.00 H new ATOM 0 HA LEU A 6 3.557 25.455 -7.721 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.344 26.523 -6.311 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.069 27.283 -7.867 1.00 0.00 H new ATOM 0 HG LEU A 6 3.386 28.614 -6.003 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.041 29.456 -4.383 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.783 27.703 -4.214 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.244 28.313 -5.027 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.801 30.548 -6.574 1.00 0.00 H new ATOM 0 HD22 LEU A 6 5.995 29.451 -7.307 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.369 29.596 -8.014 1.00 0.00 H new ATOM 73 N SER A 7 2.126 26.540 -4.963 1.00 0.00 N ATOM 74 CA SER A 7 1.600 26.115 -3.663 1.00 0.00 C ATOM 75 C SER A 7 0.613 24.965 -3.833 1.00 0.00 C ATOM 76 O SER A 7 0.577 24.034 -3.024 1.00 0.00 O ATOM 77 CB SER A 7 0.925 27.287 -2.942 1.00 0.00 C ATOM 78 OG SER A 7 0.287 26.853 -1.749 1.00 0.00 O ATOM 0 H SER A 7 1.864 27.488 -5.234 1.00 0.00 H new ATOM 0 HA SER A 7 2.437 25.770 -3.056 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.668 28.049 -2.705 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.192 27.751 -3.602 1.00 0.00 H new ATOM 0 HG SER A 7 -0.135 27.619 -1.306 1.00 0.00 H new ATOM 84 N ILE A 8 -0.175 25.033 -4.901 1.00 0.00 N ATOM 85 CA ILE A 8 -1.160 23.997 -5.207 1.00 0.00 C ATOM 86 C ILE A 8 -0.485 22.751 -5.745 1.00 0.00 C ATOM 87 O ILE A 8 -0.759 21.638 -5.295 1.00 0.00 O ATOM 88 CB ILE A 8 -2.211 24.494 -6.229 1.00 0.00 C ATOM 89 CG1 ILE A 8 -2.656 25.924 -5.904 1.00 0.00 C ATOM 90 CG2 ILE A 8 -3.414 23.562 -6.256 1.00 0.00 C ATOM 91 CD1 ILE A 8 -3.129 26.700 -7.115 1.00 0.00 C ATOM 0 H ILE A 8 -0.151 25.799 -5.574 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.670 23.756 -4.274 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.747 24.494 -7.215 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.460 25.887 -5.169 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.826 26.458 -5.442 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.142 23.928 -6.980 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.092 22.560 -6.540 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.871 23.529 -5.267 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.428 27.703 -6.810 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.320 26.768 -7.842 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.980 26.189 -7.565 1.00 0.00 H new ATOM 103 N ASP A 9 0.403 22.962 -6.696 1.00 0.00 N ATOM 104 CA ASP A 9 1.159 21.879 -7.328 1.00 0.00 C ATOM 105 C ASP A 9 1.715 20.909 -6.287 1.00 0.00 C ATOM 106 O ASP A 9 1.487 19.701 -6.363 1.00 0.00 O ATOM 107 CB ASP A 9 2.297 22.458 -8.179 1.00 0.00 C ATOM 108 CG ASP A 9 2.718 21.532 -9.304 1.00 0.00 C ATOM 109 OD1 ASP A 9 3.227 20.431 -9.009 1.00 0.00 O ATOM 110 OD2 ASP A 9 2.541 21.912 -10.480 1.00 0.00 O ATOM 0 H ASP A 9 0.627 23.889 -7.059 1.00 0.00 H new ATOM 0 HA ASP A 9 0.479 21.323 -7.973 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.981 23.413 -8.599 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.156 22.660 -7.540 1.00 0.00 H new ATOM 115 N LEU A 10 2.440 21.448 -5.315 1.00 0.00 N ATOM 116 CA LEU A 10 3.029 20.632 -4.253 1.00 0.00 C ATOM 117 C LEU A 10 1.966 20.108 -3.282 1.00 0.00 C ATOM 118 O LEU A 10 1.927 18.913 -2.985 1.00 0.00 O ATOM 119 CB LEU A 10 4.106 21.425 -3.495 1.00 0.00 C ATOM 120 CG LEU A 10 3.625 22.702 -2.797 1.00 0.00 C ATOM 121 CD1 LEU A 10 3.318 22.432 -1.333 1.00 0.00 C ATOM 122 CD2 LEU A 10 4.671 23.798 -2.919 1.00 0.00 C ATOM 0 H LEU A 10 2.636 22.446 -5.237 1.00 0.00 H new ATOM 0 HA LEU A 10 3.496 19.768 -4.726 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.553 20.771 -2.747 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.896 21.692 -4.197 1.00 0.00 H new ATOM 0 HG LEU A 10 2.709 23.034 -3.286 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.978 23.352 -0.857 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.537 21.675 -1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.218 22.075 -0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.315 24.698 -2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.600 23.468 -2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.850 24.015 -3.972 1.00 0.00 H new ATOM 134 N THR A 11 1.107 21.003 -2.789 1.00 0.00 N ATOM 135 CA THR A 11 0.051 20.622 -1.844 1.00 0.00 C ATOM 136 C THR A 11 -0.860 19.551 -2.427 1.00 0.00 C ATOM 137 O THR A 11 -1.048 18.497 -1.818 1.00 0.00 O ATOM 138 CB THR A 11 -0.771 21.845 -1.426 1.00 0.00 C ATOM 139 OG1 THR A 11 0.075 22.885 -0.970 1.00 0.00 O ATOM 140 CG2 THR A 11 -1.761 21.559 -0.319 1.00 0.00 C ATOM 0 H THR A 11 1.120 21.995 -3.027 1.00 0.00 H new ATOM 0 HA THR A 11 0.537 20.207 -0.961 1.00 0.00 H new ATOM 0 HB THR A 11 -1.321 22.135 -2.321 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.049 23.630 -1.606 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.307 22.470 -0.075 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.463 20.792 -0.647 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.228 21.208 0.564 1.00 0.00 H new ATOM 148 N PHE A 12 -1.417 19.812 -3.610 1.00 0.00 N ATOM 149 CA PHE A 12 -2.296 18.854 -4.260 1.00 0.00 C ATOM 150 C PHE A 12 -1.578 17.525 -4.515 1.00 0.00 C ATOM 151 O PHE A 12 -2.201 16.462 -4.499 1.00 0.00 O ATOM 152 CB PHE A 12 -2.819 19.443 -5.567 1.00 0.00 C ATOM 153 CG PHE A 12 -4.294 19.710 -5.551 1.00 0.00 C ATOM 154 CD1 PHE A 12 -4.796 20.815 -4.885 1.00 0.00 C ATOM 155 CD2 PHE A 12 -5.178 18.860 -6.194 1.00 0.00 C ATOM 156 CE1 PHE A 12 -6.154 21.069 -4.860 1.00 0.00 C ATOM 157 CE2 PHE A 12 -6.538 19.108 -6.173 1.00 0.00 C ATOM 158 CZ PHE A 12 -7.027 20.213 -5.505 1.00 0.00 C ATOM 0 H PHE A 12 -1.273 20.677 -4.132 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.137 18.650 -3.597 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.291 20.374 -5.775 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.590 18.758 -6.383 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.118 21.486 -4.379 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.801 17.994 -6.718 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.533 21.935 -4.337 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -7.217 18.438 -6.679 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.089 20.408 -5.486 1.00 0.00 H new ATOM 168 N HIS A 13 -0.264 17.591 -4.735 1.00 0.00 N ATOM 169 CA HIS A 13 0.535 16.389 -4.981 1.00 0.00 C ATOM 170 C HIS A 13 0.898 15.688 -3.676 1.00 0.00 C ATOM 171 O HIS A 13 0.857 14.463 -3.602 1.00 0.00 O ATOM 172 CB HIS A 13 1.810 16.739 -5.750 1.00 0.00 C ATOM 173 CG HIS A 13 2.377 15.589 -6.523 1.00 0.00 C ATOM 174 ND1 HIS A 13 2.452 14.309 -6.019 1.00 0.00 N ATOM 175 CD2 HIS A 13 2.905 15.533 -7.768 1.00 0.00 C ATOM 176 CE1 HIS A 13 3.002 13.514 -6.919 1.00 0.00 C ATOM 177 NE2 HIS A 13 3.288 14.232 -7.992 1.00 0.00 N ATOM 0 H HIS A 13 0.268 18.461 -4.748 1.00 0.00 H new ATOM 0 HA HIS A 13 -0.071 15.709 -5.581 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.597 17.558 -6.437 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.561 17.099 -5.047 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.132 14.020 -5.094 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.007 16.358 -8.458 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.187 12.457 -6.799 1.00 0.00 H new ATOM 186 N LEU A 14 1.260 16.456 -2.652 1.00 0.00 N ATOM 187 CA LEU A 14 1.619 15.863 -1.365 1.00 0.00 C ATOM 188 C LEU A 14 0.376 15.311 -0.663 1.00 0.00 C ATOM 189 O LEU A 14 0.399 14.185 -0.155 1.00 0.00 O ATOM 190 CB LEU A 14 2.361 16.868 -0.471 1.00 0.00 C ATOM 191 CG LEU A 14 1.566 18.104 -0.059 1.00 0.00 C ATOM 192 CD1 LEU A 14 0.797 17.849 1.227 1.00 0.00 C ATOM 193 CD2 LEU A 14 2.493 19.297 0.105 1.00 0.00 C ATOM 0 H LEU A 14 1.313 17.474 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 14 2.301 15.034 -1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.687 16.351 0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.260 17.195 -0.993 1.00 0.00 H new ATOM 0 HG LEU A 14 0.846 18.326 -0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.238 18.744 1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.105 17.020 1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.496 17.600 2.025 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.912 20.171 0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.234 19.079 0.874 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.998 19.498 -0.840 1.00 0.00 H new ATOM 205 N LEU A 15 -0.713 16.091 -0.654 1.00 0.00 N ATOM 206 CA LEU A 15 -1.967 15.657 -0.027 1.00 0.00 C ATOM 207 C LEU A 15 -2.548 14.430 -0.732 1.00 0.00 C ATOM 208 O LEU A 15 -3.174 13.581 -0.095 1.00 0.00 O ATOM 209 CB LEU A 15 -2.993 16.801 -0.007 1.00 0.00 C ATOM 210 CG LEU A 15 -3.618 17.161 -1.362 1.00 0.00 C ATOM 211 CD1 LEU A 15 -4.726 16.185 -1.728 1.00 0.00 C ATOM 212 CD2 LEU A 15 -4.155 18.583 -1.335 1.00 0.00 C ATOM 0 H LEU A 15 -0.751 17.021 -1.072 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.740 15.377 1.002 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.794 16.533 0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.509 17.691 0.397 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.840 17.093 -2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.152 16.463 -2.692 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.317 15.176 -1.789 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.504 16.215 -0.965 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.595 18.824 -2.303 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.915 18.670 -0.559 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.340 19.276 -1.124 1.00 0.00 H new ATOM 224 N ARG A 16 -2.321 14.329 -2.042 1.00 0.00 N ATOM 225 CA ARG A 16 -2.799 13.200 -2.822 1.00 0.00 C ATOM 226 C ARG A 16 -2.458 11.881 -2.125 1.00 0.00 C ATOM 227 O ARG A 16 -3.247 10.937 -2.123 1.00 0.00 O ATOM 228 CB ARG A 16 -2.172 13.261 -4.214 1.00 0.00 C ATOM 229 CG ARG A 16 -0.947 12.386 -4.368 1.00 0.00 C ATOM 230 CD ARG A 16 -0.421 12.437 -5.786 1.00 0.00 C ATOM 231 NE ARG A 16 -1.289 11.674 -6.674 1.00 0.00 N ATOM 232 CZ ARG A 16 -1.094 11.529 -7.978 1.00 0.00 C ATOM 233 NH1 ARG A 16 -0.124 12.185 -8.584 1.00 0.00 N ATOM 234 NH2 ARG A 16 -1.884 10.739 -8.679 1.00 0.00 N ATOM 0 H ARG A 16 -1.805 15.023 -2.583 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.884 13.251 -2.914 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.917 12.962 -4.952 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.901 14.293 -4.436 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.171 12.715 -3.676 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.194 11.358 -4.105 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.364 13.472 -6.123 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.591 12.034 -5.821 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.104 11.219 -6.264 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.482 12.808 -8.050 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.021 12.069 -9.587 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.645 10.240 -8.218 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.734 10.627 -9.682 1.00 0.00 H new ATOM 248 N THR A 17 -1.270 11.841 -1.528 1.00 0.00 N ATOM 249 CA THR A 17 -0.782 10.666 -0.817 1.00 0.00 C ATOM 250 C THR A 17 -1.738 10.214 0.293 1.00 0.00 C ATOM 251 O THR A 17 -2.026 9.022 0.418 1.00 0.00 O ATOM 252 CB THR A 17 0.591 10.976 -0.221 1.00 0.00 C ATOM 253 OG1 THR A 17 1.281 11.937 -1.005 1.00 0.00 O ATOM 254 CG2 THR A 17 1.485 9.766 -0.097 1.00 0.00 C ATOM 0 H THR A 17 -0.618 12.625 -1.524 1.00 0.00 H new ATOM 0 HA THR A 17 -0.713 9.848 -1.534 1.00 0.00 H new ATOM 0 HB THR A 17 0.382 11.356 0.779 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.297 12.795 -0.532 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.441 10.063 0.333 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.010 9.027 0.549 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.650 9.333 -1.084 1.00 0.00 H new ATOM 262 N LEU A 18 -2.220 11.162 1.102 1.00 0.00 N ATOM 263 CA LEU A 18 -3.128 10.841 2.208 1.00 0.00 C ATOM 264 C LEU A 18 -4.429 10.184 1.725 1.00 0.00 C ATOM 265 O LEU A 18 -5.049 9.411 2.462 1.00 0.00 O ATOM 266 CB LEU A 18 -3.443 12.102 3.028 1.00 0.00 C ATOM 267 CG LEU A 18 -4.525 13.019 2.449 1.00 0.00 C ATOM 268 CD1 LEU A 18 -5.879 12.707 3.063 1.00 0.00 C ATOM 269 CD2 LEU A 18 -4.163 14.476 2.682 1.00 0.00 C ATOM 0 H LEU A 18 -1.998 12.154 1.013 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.615 10.117 2.841 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.750 11.795 4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.525 12.679 3.139 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.586 12.841 1.375 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.633 13.370 2.638 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.145 11.671 2.851 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.832 12.856 4.142 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.941 15.115 2.265 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.075 14.662 3.752 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.213 14.697 2.196 1.00 0.00 H new ATOM 281 N LEU A 19 -4.849 10.497 0.496 1.00 0.00 N ATOM 282 CA LEU A 19 -6.087 9.933 -0.050 1.00 0.00 C ATOM 283 C LEU A 19 -5.839 8.779 -1.028 1.00 0.00 C ATOM 284 O LEU A 19 -6.612 7.819 -1.067 1.00 0.00 O ATOM 285 CB LEU A 19 -6.923 11.030 -0.721 1.00 0.00 C ATOM 286 CG LEU A 19 -6.369 11.567 -2.044 1.00 0.00 C ATOM 287 CD1 LEU A 19 -6.926 10.780 -3.220 1.00 0.00 C ATOM 288 CD2 LEU A 19 -6.694 13.044 -2.193 1.00 0.00 C ATOM 0 H LEU A 19 -4.357 11.131 -0.134 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.640 9.517 0.792 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.925 10.641 -0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.023 11.863 -0.025 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.286 11.448 -2.035 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.519 11.178 -4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.646 9.731 -3.121 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.013 10.866 -3.233 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.294 13.411 -3.138 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.775 13.182 -2.179 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.247 13.600 -1.369 1.00 0.00 H new ATOM 300 N GLU A 20 -4.775 8.874 -1.821 1.00 0.00 N ATOM 301 CA GLU A 20 -4.463 7.831 -2.800 1.00 0.00 C ATOM 302 C GLU A 20 -4.036 6.525 -2.141 1.00 0.00 C ATOM 303 O GLU A 20 -4.186 5.445 -2.716 1.00 0.00 O ATOM 304 CB GLU A 20 -3.395 8.317 -3.783 1.00 0.00 C ATOM 305 CG GLU A 20 -3.788 8.138 -5.248 1.00 0.00 C ATOM 306 CD GLU A 20 -3.463 9.345 -6.115 1.00 0.00 C ATOM 307 OE1 GLU A 20 -3.264 10.451 -5.568 1.00 0.00 O ATOM 308 OE2 GLU A 20 -3.397 9.187 -7.353 1.00 0.00 O ATOM 0 H GLU A 20 -4.118 9.654 -1.807 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.381 7.624 -3.351 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.193 9.372 -3.596 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.467 7.777 -3.595 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.275 7.264 -5.649 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.857 7.936 -5.307 1.00 0.00 H new ATOM 315 N LEU A 21 -3.535 6.633 -0.927 1.00 0.00 N ATOM 316 CA LEU A 21 -3.104 5.463 -0.161 1.00 0.00 C ATOM 317 C LEU A 21 -4.261 4.477 0.010 1.00 0.00 C ATOM 318 O LEU A 21 -4.060 3.261 -0.019 1.00 0.00 O ATOM 319 CB LEU A 21 -2.539 5.879 1.207 1.00 0.00 C ATOM 320 CG LEU A 21 -3.530 6.553 2.161 1.00 0.00 C ATOM 321 CD1 LEU A 21 -4.299 5.515 2.962 1.00 0.00 C ATOM 322 CD2 LEU A 21 -2.799 7.501 3.096 1.00 0.00 C ATOM 0 H LEU A 21 -3.413 7.521 -0.441 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.308 4.968 -0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.137 4.993 1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.703 6.559 1.042 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.243 7.124 1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.997 6.017 3.633 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.852 4.867 2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.601 4.916 3.547 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.515 7.973 3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.066 6.943 3.680 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.290 8.268 2.512 1.00 0.00 H new ATOM 334 N ALA A 22 -5.480 5.010 0.160 1.00 0.00 N ATOM 335 CA ALA A 22 -6.671 4.177 0.306 1.00 0.00 C ATOM 336 C ALA A 22 -6.792 3.207 -0.867 1.00 0.00 C ATOM 337 O ALA A 22 -7.119 2.033 -0.688 1.00 0.00 O ATOM 338 CB ALA A 22 -7.917 5.047 0.420 1.00 0.00 C ATOM 0 H ALA A 22 -5.663 6.013 0.183 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.577 3.593 1.222 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.796 4.411 0.528 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.829 5.696 1.291 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.018 5.657 -0.478 1.00 0.00 H new ATOM 344 N ARG A 23 -6.487 3.701 -2.065 1.00 0.00 N ATOM 345 CA ARG A 23 -6.525 2.877 -3.272 1.00 0.00 C ATOM 346 C ARG A 23 -5.411 1.831 -3.217 1.00 0.00 C ATOM 347 O ARG A 23 -5.660 0.632 -3.375 1.00 0.00 O ATOM 348 CB ARG A 23 -6.379 3.749 -4.529 1.00 0.00 C ATOM 349 CG ARG A 23 -7.236 5.011 -4.516 1.00 0.00 C ATOM 350 CD ARG A 23 -8.714 4.688 -4.677 1.00 0.00 C ATOM 351 NE ARG A 23 -9.540 5.357 -3.664 1.00 0.00 N ATOM 352 CZ ARG A 23 -10.844 5.139 -3.502 1.00 0.00 C ATOM 353 NH1 ARG A 23 -11.490 4.314 -4.304 1.00 0.00 N ATOM 354 NH2 ARG A 23 -11.504 5.761 -2.545 1.00 0.00 N ATOM 0 H ARG A 23 -6.210 4.669 -2.226 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.489 2.370 -3.322 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.333 4.035 -4.640 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.642 3.154 -5.403 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.080 5.547 -3.580 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.919 5.675 -5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.044 4.990 -5.671 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.859 3.610 -4.607 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.087 6.030 -3.046 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.991 3.837 -5.055 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.489 4.153 -4.173 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.016 6.410 -1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.503 5.593 -2.422 1.00 0.00 H new ATOM 368 N THR A 24 -4.184 2.296 -2.959 1.00 0.00 N ATOM 369 CA THR A 24 -3.023 1.408 -2.847 1.00 0.00 C ATOM 370 C THR A 24 -3.263 0.364 -1.762 1.00 0.00 C ATOM 371 O THR A 24 -3.073 -0.833 -1.988 1.00 0.00 O ATOM 372 CB THR A 24 -1.754 2.205 -2.524 1.00 0.00 C ATOM 373 OG1 THR A 24 -1.752 3.459 -3.184 1.00 0.00 O ATOM 374 CG2 THR A 24 -0.482 1.484 -2.913 1.00 0.00 C ATOM 0 H THR A 24 -3.970 3.284 -2.824 1.00 0.00 H new ATOM 0 HA THR A 24 -2.885 0.908 -3.806 1.00 0.00 H new ATOM 0 HB THR A 24 -1.771 2.334 -1.442 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.932 3.946 -2.958 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.379 2.102 -2.658 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.421 0.537 -2.376 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.486 1.293 -3.986 1.00 0.00 H new ATOM 382 N GLN A 25 -3.707 0.827 -0.588 1.00 0.00 N ATOM 383 CA GLN A 25 -4.000 -0.070 0.526 1.00 0.00 C ATOM 384 C GLN A 25 -5.068 -1.076 0.112 1.00 0.00 C ATOM 385 O GLN A 25 -4.945 -2.271 0.374 1.00 0.00 O ATOM 386 CB GLN A 25 -4.455 0.724 1.756 1.00 0.00 C ATOM 387 CG GLN A 25 -4.203 0.001 3.073 1.00 0.00 C ATOM 388 CD GLN A 25 -2.742 0.016 3.483 1.00 0.00 C ATOM 389 OE1 GLN A 25 -2.003 -0.941 3.240 1.00 0.00 O ATOM 390 NE2 GLN A 25 -2.311 1.102 4.106 1.00 0.00 N ATOM 0 H GLN A 25 -3.869 1.814 -0.389 1.00 0.00 H new ATOM 0 HA GLN A 25 -3.091 -0.609 0.791 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.937 1.683 1.772 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.520 0.939 1.666 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.800 0.466 3.857 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -4.540 -1.032 2.985 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.953 1.873 4.289 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.337 1.167 4.403 1.00 0.00 H new ATOM 399 N SER A 26 -6.099 -0.584 -0.572 1.00 0.00 N ATOM 400 CA SER A 26 -7.172 -1.443 -1.063 1.00 0.00 C ATOM 401 C SER A 26 -6.623 -2.443 -2.078 1.00 0.00 C ATOM 402 O SER A 26 -6.977 -3.623 -2.053 1.00 0.00 O ATOM 403 CB SER A 26 -8.279 -0.610 -1.705 1.00 0.00 C ATOM 404 OG SER A 26 -9.488 -1.356 -1.802 1.00 0.00 O ATOM 0 H SER A 26 -6.213 0.404 -0.798 1.00 0.00 H new ATOM 0 HA SER A 26 -7.591 -1.986 -0.215 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.450 0.291 -1.115 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.966 -0.287 -2.698 1.00 0.00 H new ATOM 0 HG SER A 26 -10.077 -0.940 -2.465 1.00 0.00 H new ATOM 410 N GLN A 27 -5.756 -1.959 -2.973 1.00 0.00 N ATOM 411 CA GLN A 27 -5.144 -2.800 -4.003 1.00 0.00 C ATOM 412 C GLN A 27 -4.562 -4.074 -3.398 1.00 0.00 C ATOM 413 O GLN A 27 -4.954 -5.183 -3.765 1.00 0.00 O ATOM 414 CB GLN A 27 -4.050 -2.020 -4.741 1.00 0.00 C ATOM 415 CG GLN A 27 -3.806 -2.507 -6.162 1.00 0.00 C ATOM 416 CD GLN A 27 -5.069 -2.512 -6.999 1.00 0.00 C ATOM 417 OE1 GLN A 27 -5.502 -1.475 -7.491 1.00 0.00 O ATOM 418 NE2 GLN A 27 -5.675 -3.678 -7.161 1.00 0.00 N ATOM 0 H GLN A 27 -5.462 -0.983 -3.003 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.921 -3.085 -4.713 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.324 -0.965 -4.770 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.120 -2.093 -4.177 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.061 -1.869 -6.638 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.391 -3.514 -6.131 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.284 -4.519 -6.736 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.532 -3.735 -7.711 1.00 0.00 H new ATOM 427 N ARG A 28 -3.637 -3.907 -2.459 1.00 0.00 N ATOM 428 CA ARG A 28 -3.015 -5.051 -1.786 1.00 0.00 C ATOM 429 C ARG A 28 -4.065 -5.837 -1.008 1.00 0.00 C ATOM 430 O ARG A 28 -4.105 -7.064 -1.071 1.00 0.00 O ATOM 431 CB ARG A 28 -1.882 -4.613 -0.844 1.00 0.00 C ATOM 432 CG ARG A 28 -2.065 -3.228 -0.247 1.00 0.00 C ATOM 433 CD ARG A 28 -1.541 -3.147 1.180 1.00 0.00 C ATOM 434 NE ARG A 28 -0.096 -3.382 1.252 1.00 0.00 N ATOM 435 CZ ARG A 28 0.730 -2.767 2.097 1.00 0.00 C ATOM 436 NH1 ARG A 28 0.280 -1.870 2.958 1.00 0.00 N ATOM 437 NH2 ARG A 28 2.014 -3.060 2.080 1.00 0.00 N ATOM 0 H ARG A 28 -3.300 -2.997 -2.145 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.579 -5.688 -2.555 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.799 -5.337 -0.033 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.940 -4.638 -1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.546 -2.495 -0.866 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.123 -2.965 -0.260 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.769 -2.165 1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.058 -3.881 1.798 1.00 0.00 H new ATOM 0 HE ARG A 28 0.306 -4.065 0.610 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.713 -1.640 2.982 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.926 -1.408 3.598 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.370 -3.754 1.423 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.652 -2.593 2.724 1.00 0.00 H new ATOM 451 N GLU A 29 -4.923 -5.114 -0.293 1.00 0.00 N ATOM 452 CA GLU A 29 -5.993 -5.714 0.491 1.00 0.00 C ATOM 453 C GLU A 29 -6.770 -6.746 -0.324 1.00 0.00 C ATOM 454 O GLU A 29 -6.767 -7.936 -0.004 1.00 0.00 O ATOM 455 CB GLU A 29 -6.928 -4.607 0.977 1.00 0.00 C ATOM 456 CG GLU A 29 -7.194 -4.636 2.470 1.00 0.00 C ATOM 457 CD GLU A 29 -8.570 -4.109 2.826 1.00 0.00 C ATOM 458 OE1 GLU A 29 -8.766 -2.876 2.759 1.00 0.00 O ATOM 459 OE2 GLU A 29 -9.449 -4.927 3.167 1.00 0.00 O ATOM 0 H GLU A 29 -4.894 -4.096 -0.242 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.557 -6.235 1.344 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.498 -3.641 0.714 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.877 -4.689 0.447 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.095 -5.659 2.833 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.437 -4.041 2.982 1.00 0.00 H new ATOM 466 N ARG A 30 -7.429 -6.282 -1.383 1.00 0.00 N ATOM 467 CA ARG A 30 -8.215 -7.161 -2.254 1.00 0.00 C ATOM 468 C ARG A 30 -7.361 -8.291 -2.833 1.00 0.00 C ATOM 469 O ARG A 30 -7.854 -9.402 -3.046 1.00 0.00 O ATOM 470 CB ARG A 30 -8.873 -6.363 -3.380 1.00 0.00 C ATOM 471 CG ARG A 30 -7.886 -5.757 -4.360 1.00 0.00 C ATOM 472 CD ARG A 30 -8.581 -4.942 -5.443 1.00 0.00 C ATOM 473 NE ARG A 30 -9.933 -4.513 -5.054 1.00 0.00 N ATOM 474 CZ ARG A 30 -10.192 -3.595 -4.129 1.00 0.00 C ATOM 475 NH1 ARG A 30 -9.221 -3.089 -3.408 1.00 0.00 N ATOM 476 NH2 ARG A 30 -11.431 -3.218 -3.898 1.00 0.00 N ATOM 0 H ARG A 30 -7.436 -5.301 -1.662 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.996 -7.612 -1.641 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.556 -7.016 -3.924 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.474 -5.565 -2.944 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.185 -5.120 -3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.302 -6.552 -4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.978 -4.064 -5.673 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.641 -5.535 -6.355 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.725 -4.949 -5.526 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.261 -3.400 -3.556 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.426 -2.385 -2.699 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.197 -3.631 -4.430 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.625 -2.513 -3.187 1.00 0.00 H new ATOM 490 N ALA A 31 -6.078 -8.012 -3.070 1.00 0.00 N ATOM 491 CA ALA A 31 -5.161 -9.015 -3.604 1.00 0.00 C ATOM 492 C ALA A 31 -4.808 -10.033 -2.522 1.00 0.00 C ATOM 493 O ALA A 31 -4.784 -11.239 -2.770 1.00 0.00 O ATOM 494 CB ALA A 31 -3.909 -8.344 -4.154 1.00 0.00 C ATOM 0 H ALA A 31 -5.653 -7.101 -2.900 1.00 0.00 H new ATOM 0 HA ALA A 31 -5.649 -9.544 -4.423 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.233 -9.103 -4.549 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.186 -7.654 -4.951 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.410 -7.794 -3.356 1.00 0.00 H new ATOM 500 N GLU A 32 -4.559 -9.529 -1.316 1.00 0.00 N ATOM 501 CA GLU A 32 -4.229 -10.368 -0.166 1.00 0.00 C ATOM 502 C GLU A 32 -5.463 -11.112 0.307 1.00 0.00 C ATOM 503 O GLU A 32 -5.477 -12.338 0.362 1.00 0.00 O ATOM 504 CB GLU A 32 -3.677 -9.509 0.974 1.00 0.00 C ATOM 505 CG GLU A 32 -2.359 -10.016 1.554 1.00 0.00 C ATOM 506 CD GLU A 32 -1.228 -10.036 0.543 1.00 0.00 C ATOM 507 OE1 GLU A 32 -0.844 -8.953 0.056 1.00 0.00 O ATOM 508 OE2 GLU A 32 -0.720 -11.140 0.248 1.00 0.00 O ATOM 0 H GLU A 32 -4.580 -8.531 -1.108 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.470 -11.089 -0.468 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.534 -8.491 0.611 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.419 -9.462 1.771 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.074 -9.385 2.396 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.505 -11.023 1.945 1.00 0.00 H new ATOM 515 N GLN A 33 -6.509 -10.359 0.623 1.00 0.00 N ATOM 516 CA GLN A 33 -7.767 -10.951 1.067 1.00 0.00 C ATOM 517 C GLN A 33 -8.172 -12.081 0.124 1.00 0.00 C ATOM 518 O GLN A 33 -8.664 -13.122 0.564 1.00 0.00 O ATOM 519 CB GLN A 33 -8.864 -9.883 1.134 1.00 0.00 C ATOM 520 CG GLN A 33 -9.223 -9.457 2.554 1.00 0.00 C ATOM 521 CD GLN A 33 -8.017 -9.028 3.374 1.00 0.00 C ATOM 522 OE1 GLN A 33 -7.018 -8.556 2.836 1.00 0.00 O ATOM 523 NE2 GLN A 33 -8.102 -9.192 4.685 1.00 0.00 N ATOM 0 H GLN A 33 -6.513 -9.340 0.581 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.631 -11.363 2.067 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -8.540 -9.007 0.573 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -9.759 -10.263 0.642 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.936 -8.634 2.510 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -9.722 -10.284 3.059 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -8.948 -9.587 5.096 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -7.322 -8.923 5.284 1.00 0.00 H new ATOM 532 N ASN A 34 -7.925 -11.884 -1.175 1.00 0.00 N ATOM 533 CA ASN A 34 -8.227 -12.895 -2.178 1.00 0.00 C ATOM 534 C ASN A 34 -7.528 -14.209 -1.829 1.00 0.00 C ATOM 535 O ASN A 34 -8.157 -15.266 -1.815 1.00 0.00 O ATOM 536 CB ASN A 34 -7.791 -12.411 -3.564 1.00 0.00 C ATOM 537 CG ASN A 34 -8.928 -12.402 -4.566 1.00 0.00 C ATOM 538 OD1 ASN A 34 -9.485 -13.443 -4.897 1.00 0.00 O ATOM 539 ND2 ASN A 34 -9.283 -11.224 -5.055 1.00 0.00 N ATOM 0 H ASN A 34 -7.515 -11.029 -1.551 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.303 -13.066 -2.192 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.379 -11.406 -3.480 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.992 -13.053 -3.934 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.044 -11.161 -5.731 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.796 -10.380 -4.755 1.00 0.00 H new ATOM 546 N ARG A 35 -6.228 -14.132 -1.520 1.00 0.00 N ATOM 547 CA ARG A 35 -5.463 -15.323 -1.145 1.00 0.00 C ATOM 548 C ARG A 35 -5.723 -15.702 0.314 1.00 0.00 C ATOM 549 O ARG A 35 -5.725 -16.880 0.668 1.00 0.00 O ATOM 550 CB ARG A 35 -3.964 -15.107 -1.387 1.00 0.00 C ATOM 551 CG ARG A 35 -3.293 -14.238 -0.336 1.00 0.00 C ATOM 552 CD ARG A 35 -1.847 -13.941 -0.687 1.00 0.00 C ATOM 553 NE ARG A 35 -0.929 -14.886 -0.043 1.00 0.00 N ATOM 554 CZ ARG A 35 0.145 -14.544 0.670 1.00 0.00 C ATOM 555 NH1 ARG A 35 0.454 -13.275 0.880 1.00 0.00 N ATOM 556 NH2 ARG A 35 0.912 -15.486 1.186 1.00 0.00 N ATOM 0 H ARG A 35 -5.690 -13.266 -1.522 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.796 -16.148 -1.775 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.466 -16.076 -1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.826 -14.649 -2.366 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.842 -13.302 -0.235 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.336 -14.739 0.631 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.718 -13.987 -1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.599 -12.925 -0.379 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.127 -15.881 -0.148 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.134 -12.536 0.494 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.280 -13.035 1.428 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.682 -16.469 1.038 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.735 -15.231 1.732 1.00 0.00 H new ATOM 570 N ILE A 36 -5.950 -14.691 1.150 1.00 0.00 N ATOM 571 CA ILE A 36 -6.222 -14.905 2.571 1.00 0.00 C ATOM 572 C ILE A 36 -7.534 -15.656 2.768 1.00 0.00 C ATOM 573 O ILE A 36 -7.606 -16.611 3.541 1.00 0.00 O ATOM 574 CB ILE A 36 -6.270 -13.566 3.345 1.00 0.00 C ATOM 575 CG1 ILE A 36 -4.890 -12.900 3.350 1.00 0.00 C ATOM 576 CG2 ILE A 36 -6.763 -13.781 4.770 1.00 0.00 C ATOM 577 CD1 ILE A 36 -3.855 -13.641 4.171 1.00 0.00 C ATOM 0 H ILE A 36 -5.951 -13.711 0.867 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.404 -15.507 2.968 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.973 -12.905 2.838 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.534 -12.817 2.323 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.988 -11.886 3.737 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.788 -12.826 5.294 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -7.765 -14.209 4.748 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.089 -14.462 5.289 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.905 -13.108 4.126 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.188 -13.702 5.207 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.726 -14.647 3.772 1.00 0.00 H new ATOM 589 N ILE A 37 -8.564 -15.221 2.052 1.00 0.00 N ATOM 590 CA ILE A 37 -9.882 -15.848 2.130 1.00 0.00 C ATOM 591 C ILE A 37 -9.896 -17.191 1.395 1.00 0.00 C ATOM 592 O ILE A 37 -10.487 -18.159 1.877 1.00 0.00 O ATOM 593 CB ILE A 37 -10.980 -14.930 1.545 1.00 0.00 C ATOM 594 CG1 ILE A 37 -11.036 -13.603 2.311 1.00 0.00 C ATOM 595 CG2 ILE A 37 -12.337 -15.621 1.586 1.00 0.00 C ATOM 596 CD1 ILE A 37 -11.350 -13.763 3.783 1.00 0.00 C ATOM 0 H ILE A 37 -8.513 -14.432 1.407 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.093 -16.017 3.186 1.00 0.00 H new ATOM 0 HB ILE A 37 -10.730 -14.721 0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.079 -13.092 2.206 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.791 -12.962 1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -13.096 -14.958 1.170 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.296 -16.539 0.999 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.592 -15.861 2.618 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -11.373 -12.783 4.259 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -12.321 -14.245 3.898 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.582 -14.377 4.254 1.00 0.00 H new ATOM 608 N PHE A 38 -9.238 -17.249 0.231 1.00 0.00 N ATOM 609 CA PHE A 38 -9.177 -18.481 -0.560 1.00 0.00 C ATOM 610 C PHE A 38 -8.734 -19.672 0.291 1.00 0.00 C ATOM 611 O PHE A 38 -9.259 -20.776 0.148 1.00 0.00 O ATOM 612 CB PHE A 38 -8.229 -18.308 -1.752 1.00 0.00 C ATOM 613 CG PHE A 38 -8.890 -18.531 -3.081 1.00 0.00 C ATOM 614 CD1 PHE A 38 -9.245 -19.807 -3.488 1.00 0.00 C ATOM 615 CD2 PHE A 38 -9.157 -17.465 -3.925 1.00 0.00 C ATOM 616 CE1 PHE A 38 -9.854 -20.016 -4.710 1.00 0.00 C ATOM 617 CE2 PHE A 38 -9.766 -17.668 -5.150 1.00 0.00 C ATOM 618 CZ PHE A 38 -10.115 -18.945 -5.542 1.00 0.00 C ATOM 0 H PHE A 38 -8.742 -16.459 -0.182 1.00 0.00 H new ATOM 0 HA PHE A 38 -10.182 -18.684 -0.930 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.809 -17.303 -1.729 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.397 -19.004 -1.648 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -9.043 -20.648 -2.842 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.886 -16.464 -3.623 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -10.126 -21.016 -5.015 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.968 -16.829 -5.799 1.00 0.00 H new ATOM 0 HZ PHE A 38 -10.591 -19.106 -6.498 1.00 0.00 H new ATOM 628 N ASP A 39 -7.769 -19.435 1.178 1.00 0.00 N ATOM 629 CA ASP A 39 -7.253 -20.477 2.060 1.00 0.00 C ATOM 630 C ASP A 39 -8.099 -20.629 3.337 1.00 0.00 C ATOM 631 O ASP A 39 -7.680 -21.285 4.293 1.00 0.00 O ATOM 632 CB ASP A 39 -5.798 -20.170 2.426 1.00 0.00 C ATOM 633 CG ASP A 39 -4.828 -21.162 1.823 1.00 0.00 C ATOM 634 OD1 ASP A 39 -4.604 -22.223 2.441 1.00 0.00 O ATOM 635 OD2 ASP A 39 -4.291 -20.876 0.733 1.00 0.00 O ATOM 0 H ASP A 39 -7.327 -18.524 1.304 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.307 -21.423 1.522 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.545 -19.166 2.085 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.691 -20.175 3.511 1.00 0.00 H new ATOM 640 N SER A 40 -9.287 -20.023 3.353 1.00 0.00 N ATOM 641 CA SER A 40 -10.175 -20.102 4.512 1.00 0.00 C ATOM 642 C SER A 40 -11.643 -20.147 4.078 1.00 0.00 C ATOM 643 O SER A 40 -12.467 -19.353 4.541 1.00 0.00 O ATOM 644 CB SER A 40 -9.924 -18.915 5.447 1.00 0.00 C ATOM 645 OG SER A 40 -9.085 -19.289 6.529 1.00 0.00 O ATOM 0 H SER A 40 -9.656 -19.473 2.577 1.00 0.00 H new ATOM 0 HA SER A 40 -9.959 -21.025 5.050 1.00 0.00 H new ATOM 0 HB2 SER A 40 -9.463 -18.099 4.890 1.00 0.00 H new ATOM 0 HB3 SER A 40 -10.874 -18.542 5.830 1.00 0.00 H new ATOM 0 HG SER A 40 -8.937 -18.515 7.111 1.00 0.00 H new ATOM 651 N VAL A 41 -11.958 -21.087 3.190 1.00 0.00 N ATOM 652 CA VAL A 41 -13.323 -21.254 2.685 1.00 0.00 C ATOM 653 C VAL A 41 -13.833 -22.683 2.899 1.00 0.00 C ATOM 654 O VAL A 41 -13.003 -23.621 2.911 1.00 0.00 O ATOM 655 CB VAL A 41 -13.420 -20.901 1.183 1.00 0.00 C ATOM 656 CG1 VAL A 41 -13.200 -19.412 0.965 1.00 0.00 C ATOM 657 CG2 VAL A 41 -12.424 -21.713 0.367 1.00 0.00 C ATOM 658 OXT VAL A 41 -15.062 -22.853 3.052 1.00 0.00 O ATOM 0 H VAL A 41 -11.285 -21.748 2.803 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.948 -20.566 3.253 1.00 0.00 H new ATOM 0 HB VAL A 41 -14.424 -21.154 0.843 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -13.272 -19.185 -0.099 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -13.959 -18.849 1.509 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.211 -19.133 1.329 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -12.513 -21.446 -0.686 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -11.412 -21.500 0.711 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -12.633 -22.776 0.490 1.00 0.00 H new TER 668 VAL A 41