USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=9 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= 0.0167 K(o=0.017,f=-11!) USER MOD Single : A 5 SER OG : rot -44:sc= 0.602 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 1.01 K(o=1,f=-3.8!) USER MOD Single : A 17 THR OG1 : rot 91:sc= 1.21 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.856 K(o=-0.86,f=-8.4!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= -0.66 F(o=-1.5,f=-0.66) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 1.23 K(o=1.2,f=-0.14) USER MOD Single : A 40 SER OG : rot -103:sc= -0.085 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 8.722 32.082 -8.962 1.00 0.00 N ATOM 2 CA ASP A 2 7.864 31.983 -10.178 1.00 0.00 C ATOM 3 C ASP A 2 7.026 30.700 -10.156 1.00 0.00 C ATOM 4 O ASP A 2 6.950 30.032 -9.128 1.00 0.00 O ATOM 5 CB ASP A 2 8.780 32.007 -11.407 1.00 0.00 C ATOM 6 CG ASP A 2 9.680 30.794 -11.466 1.00 0.00 C ATOM 7 OD1 ASP A 2 10.434 30.577 -10.496 1.00 0.00 O ATOM 8 OD2 ASP A 2 9.616 30.058 -12.467 1.00 0.00 O ATOM 0 HA ASP A 2 7.169 32.822 -10.209 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.173 32.052 -12.311 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.390 32.910 -11.387 1.00 0.00 H new ATOM 15 N ASN A 3 6.417 30.364 -11.300 1.00 0.00 N ATOM 16 CA ASN A 3 5.596 29.161 -11.432 1.00 0.00 C ATOM 17 C ASN A 3 4.388 29.189 -10.485 1.00 0.00 C ATOM 18 O ASN A 3 4.516 28.938 -9.285 1.00 0.00 O ATOM 19 CB ASN A 3 6.455 27.922 -11.174 1.00 0.00 C ATOM 20 CG ASN A 3 5.715 26.623 -11.436 1.00 0.00 C ATOM 21 OD1 ASN A 3 4.503 26.533 -11.255 1.00 0.00 O ATOM 22 ND2 ASN A 3 6.444 25.606 -11.869 1.00 0.00 N ATOM 0 H ASN A 3 6.481 30.917 -12.154 1.00 0.00 H new ATOM 0 HA ASN A 3 5.206 29.125 -12.449 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.341 27.963 -11.807 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.801 27.935 -10.140 1.00 0.00 H new ATOM 0 HD21 ASN A 3 6.001 24.708 -12.065 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.448 25.720 -12.007 1.00 0.00 H new ATOM 29 N PRO A 4 3.187 29.483 -11.019 1.00 0.00 N ATOM 30 CA PRO A 4 1.955 29.535 -10.216 1.00 0.00 C ATOM 31 C PRO A 4 1.419 28.153 -9.816 1.00 0.00 C ATOM 32 O PRO A 4 0.350 28.055 -9.214 1.00 0.00 O ATOM 33 CB PRO A 4 0.971 30.242 -11.148 1.00 0.00 C ATOM 34 CG PRO A 4 1.431 29.888 -12.519 1.00 0.00 C ATOM 35 CD PRO A 4 2.931 29.781 -12.443 1.00 0.00 C ATOM 0 HA PRO A 4 2.121 30.038 -9.264 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.051 29.906 -10.974 1.00 0.00 H new ATOM 0 HB3 PRO A 4 0.983 31.321 -10.992 1.00 0.00 H new ATOM 0 HG2 PRO A 4 0.990 28.947 -12.847 1.00 0.00 H new ATOM 0 HG3 PRO A 4 1.131 30.649 -13.239 1.00 0.00 H new ATOM 0 HD2 PRO A 4 3.310 28.992 -13.092 1.00 0.00 H new ATOM 0 HD3 PRO A 4 3.415 30.707 -12.752 1.00 0.00 H new ATOM 43 N SER A 5 2.156 27.087 -10.147 1.00 0.00 N ATOM 44 CA SER A 5 1.733 25.724 -9.814 1.00 0.00 C ATOM 45 C SER A 5 2.773 24.986 -8.959 1.00 0.00 C ATOM 46 O SER A 5 2.692 23.764 -8.799 1.00 0.00 O ATOM 47 CB SER A 5 1.459 24.935 -11.098 1.00 0.00 C ATOM 48 OG SER A 5 0.832 23.695 -10.815 1.00 0.00 O ATOM 0 H SER A 5 3.045 27.142 -10.644 1.00 0.00 H new ATOM 0 HA SER A 5 0.820 25.800 -9.224 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.824 25.523 -11.761 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.396 24.759 -11.627 1.00 0.00 H new ATOM 0 HG SER A 5 1.273 23.273 -10.048 1.00 0.00 H new ATOM 54 N LEU A 6 3.742 25.723 -8.406 1.00 0.00 N ATOM 55 CA LEU A 6 4.783 25.116 -7.571 1.00 0.00 C ATOM 56 C LEU A 6 4.201 24.532 -6.280 1.00 0.00 C ATOM 57 O LEU A 6 4.573 23.434 -5.867 1.00 0.00 O ATOM 58 CB LEU A 6 5.891 26.133 -7.257 1.00 0.00 C ATOM 59 CG LEU A 6 5.508 27.230 -6.265 1.00 0.00 C ATOM 60 CD1 LEU A 6 5.910 26.841 -4.851 1.00 0.00 C ATOM 61 CD2 LEU A 6 6.149 28.551 -6.652 1.00 0.00 C ATOM 0 H LEU A 6 3.827 26.733 -8.520 1.00 0.00 H new ATOM 0 HA LEU A 6 5.220 24.293 -8.137 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.754 25.596 -6.864 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.205 26.602 -8.189 1.00 0.00 H new ATOM 0 HG LEU A 6 4.425 27.350 -6.295 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.628 27.636 -4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.402 25.919 -4.569 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.988 26.689 -4.808 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.863 29.319 -5.933 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.234 28.442 -6.655 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.811 28.842 -7.647 1.00 0.00 H new ATOM 73 N SER A 7 3.284 25.266 -5.655 1.00 0.00 N ATOM 74 CA SER A 7 2.645 24.815 -4.414 1.00 0.00 C ATOM 75 C SER A 7 1.608 23.726 -4.690 1.00 0.00 C ATOM 76 O SER A 7 1.387 22.839 -3.862 1.00 0.00 O ATOM 77 CB SER A 7 1.982 25.994 -3.693 1.00 0.00 C ATOM 78 OG SER A 7 2.804 27.152 -3.735 1.00 0.00 O ATOM 0 H SER A 7 2.964 26.177 -5.985 1.00 0.00 H new ATOM 0 HA SER A 7 3.422 24.396 -3.774 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.019 26.212 -4.156 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.783 25.724 -2.656 1.00 0.00 H new ATOM 0 HG SER A 7 2.356 27.889 -3.269 1.00 0.00 H new ATOM 84 N ILE A 8 0.982 23.797 -5.860 1.00 0.00 N ATOM 85 CA ILE A 8 -0.032 22.821 -6.261 1.00 0.00 C ATOM 86 C ILE A 8 0.569 21.438 -6.430 1.00 0.00 C ATOM 87 O ILE A 8 0.079 20.462 -5.863 1.00 0.00 O ATOM 88 CB ILE A 8 -0.735 23.242 -7.576 1.00 0.00 C ATOM 89 CG1 ILE A 8 -1.261 24.675 -7.475 1.00 0.00 C ATOM 90 CG2 ILE A 8 -1.872 22.287 -7.908 1.00 0.00 C ATOM 91 CD1 ILE A 8 -1.637 25.275 -8.814 1.00 0.00 C ATOM 0 H ILE A 8 1.159 24.524 -6.553 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.772 22.789 -5.462 1.00 0.00 H new ATOM 0 HB ILE A 8 0.000 23.199 -8.379 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.133 24.688 -6.822 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.502 25.300 -7.006 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.352 22.601 -8.835 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.477 21.278 -8.028 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.603 22.297 -7.100 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.002 26.292 -8.668 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.762 25.294 -9.463 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.419 24.672 -9.276 1.00 0.00 H new ATOM 103 N ASP A 9 1.627 21.378 -7.209 1.00 0.00 N ATOM 104 CA ASP A 9 2.331 20.121 -7.487 1.00 0.00 C ATOM 105 C ASP A 9 2.567 19.298 -6.217 1.00 0.00 C ATOM 106 O ASP A 9 2.319 18.090 -6.195 1.00 0.00 O ATOM 107 CB ASP A 9 3.664 20.402 -8.190 1.00 0.00 C ATOM 108 CG ASP A 9 4.127 19.245 -9.059 1.00 0.00 C ATOM 109 OD1 ASP A 9 3.764 18.085 -8.761 1.00 0.00 O ATOM 110 OD2 ASP A 9 4.857 19.501 -10.039 1.00 0.00 O ATOM 0 H ASP A 9 2.032 22.192 -7.672 1.00 0.00 H new ATOM 0 HA ASP A 9 1.693 19.531 -8.144 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.563 21.295 -8.806 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.427 20.616 -7.441 1.00 0.00 H new ATOM 115 N LEU A 10 3.048 19.956 -5.167 1.00 0.00 N ATOM 116 CA LEU A 10 3.323 19.283 -3.894 1.00 0.00 C ATOM 117 C LEU A 10 2.048 19.073 -3.069 1.00 0.00 C ATOM 118 O LEU A 10 1.750 17.947 -2.659 1.00 0.00 O ATOM 119 CB LEU A 10 4.366 20.067 -3.082 1.00 0.00 C ATOM 120 CG LEU A 10 4.015 21.527 -2.782 1.00 0.00 C ATOM 121 CD1 LEU A 10 3.494 21.674 -1.361 1.00 0.00 C ATOM 122 CD2 LEU A 10 5.228 22.418 -2.995 1.00 0.00 C ATOM 0 H LEU A 10 3.257 20.954 -5.168 1.00 0.00 H new ATOM 0 HA LEU A 10 3.726 18.298 -4.129 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.527 19.550 -2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.312 20.044 -3.623 1.00 0.00 H new ATOM 0 HG LEU A 10 3.228 21.838 -3.470 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.251 22.719 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.599 21.064 -1.237 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.258 21.344 -0.657 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.962 23.453 -2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.032 22.103 -2.330 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.561 22.339 -4.030 1.00 0.00 H new ATOM 134 N THR A 11 1.295 20.150 -2.825 1.00 0.00 N ATOM 135 CA THR A 11 0.057 20.063 -2.043 1.00 0.00 C ATOM 136 C THR A 11 -0.899 19.036 -2.643 1.00 0.00 C ATOM 137 O THR A 11 -1.390 18.156 -1.932 1.00 0.00 O ATOM 138 CB THR A 11 -0.612 21.437 -1.941 1.00 0.00 C ATOM 139 OG1 THR A 11 0.065 22.246 -0.997 1.00 0.00 O ATOM 140 CG2 THR A 11 -2.068 21.386 -1.525 1.00 0.00 C ATOM 0 H THR A 11 1.519 21.088 -3.156 1.00 0.00 H new ATOM 0 HA THR A 11 0.314 19.731 -1.037 1.00 0.00 H new ATOM 0 HB THR A 11 -0.559 21.851 -2.948 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.372 23.122 -0.943 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.468 22.399 -1.476 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.635 20.807 -2.254 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.150 20.916 -0.545 1.00 0.00 H new ATOM 148 N PHE A 12 -1.140 19.123 -3.953 1.00 0.00 N ATOM 149 CA PHE A 12 -2.016 18.172 -4.627 1.00 0.00 C ATOM 150 C PHE A 12 -1.446 16.751 -4.556 1.00 0.00 C ATOM 151 O PHE A 12 -2.179 15.774 -4.699 1.00 0.00 O ATOM 152 CB PHE A 12 -2.221 18.595 -6.078 1.00 0.00 C ATOM 153 CG PHE A 12 -3.638 18.968 -6.393 1.00 0.00 C ATOM 154 CD1 PHE A 12 -4.164 20.164 -5.938 1.00 0.00 C ATOM 155 CD2 PHE A 12 -4.445 18.123 -7.137 1.00 0.00 C ATOM 156 CE1 PHE A 12 -5.471 20.514 -6.218 1.00 0.00 C ATOM 157 CE2 PHE A 12 -5.753 18.466 -7.421 1.00 0.00 C ATOM 158 CZ PHE A 12 -6.267 19.663 -6.962 1.00 0.00 C ATOM 0 H PHE A 12 -0.742 19.838 -4.562 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.980 18.169 -4.118 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.572 19.443 -6.297 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.913 17.780 -6.734 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.546 20.832 -5.357 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.048 17.186 -7.499 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.870 21.450 -5.856 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.373 17.799 -8.001 1.00 0.00 H new ATOM 0 HZ PHE A 12 -7.289 19.934 -7.184 1.00 0.00 H new ATOM 168 N HIS A 13 -0.135 16.646 -4.320 1.00 0.00 N ATOM 169 CA HIS A 13 0.536 15.361 -4.209 1.00 0.00 C ATOM 170 C HIS A 13 0.453 14.841 -2.771 1.00 0.00 C ATOM 171 O HIS A 13 0.087 13.682 -2.535 1.00 0.00 O ATOM 172 CB HIS A 13 1.996 15.525 -4.627 1.00 0.00 C ATOM 173 CG HIS A 13 2.335 14.874 -5.928 1.00 0.00 C ATOM 174 ND1 HIS A 13 2.645 15.593 -7.060 1.00 0.00 N ATOM 175 CD2 HIS A 13 2.421 13.569 -6.275 1.00 0.00 C ATOM 176 CE1 HIS A 13 2.907 14.760 -8.051 1.00 0.00 C ATOM 177 NE2 HIS A 13 2.779 13.523 -7.602 1.00 0.00 N ATOM 0 H HIS A 13 0.483 17.449 -4.202 1.00 0.00 H new ATOM 0 HA HIS A 13 0.048 14.638 -4.862 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.226 16.588 -4.694 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.635 15.109 -3.848 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.669 16.611 -7.124 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.242 12.721 -5.630 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.180 15.042 -9.057 1.00 0.00 H new ATOM 186 N LEU A 14 0.791 15.705 -1.810 1.00 0.00 N ATOM 187 CA LEU A 14 0.746 15.335 -0.395 1.00 0.00 C ATOM 188 C LEU A 14 -0.689 15.040 0.049 1.00 0.00 C ATOM 189 O LEU A 14 -0.947 14.005 0.669 1.00 0.00 O ATOM 190 CB LEU A 14 1.376 16.426 0.487 1.00 0.00 C ATOM 191 CG LEU A 14 0.846 17.845 0.281 1.00 0.00 C ATOM 192 CD1 LEU A 14 -0.245 18.165 1.289 1.00 0.00 C ATOM 193 CD2 LEU A 14 1.980 18.852 0.390 1.00 0.00 C ATOM 0 H LEU A 14 1.098 16.662 -1.986 1.00 0.00 H new ATOM 0 HA LEU A 14 1.334 14.425 -0.273 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.227 16.152 1.531 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.451 16.432 0.310 1.00 0.00 H new ATOM 0 HG LEU A 14 0.416 17.909 -0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.607 19.180 1.123 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.069 17.462 1.169 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.157 18.084 2.299 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.589 19.858 0.241 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.435 18.782 1.378 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.731 18.639 -0.371 1.00 0.00 H new ATOM 205 N LEU A 15 -1.629 15.933 -0.283 1.00 0.00 N ATOM 206 CA LEU A 15 -3.033 15.724 0.083 1.00 0.00 C ATOM 207 C LEU A 15 -3.592 14.491 -0.621 1.00 0.00 C ATOM 208 O LEU A 15 -4.325 13.703 -0.023 1.00 0.00 O ATOM 209 CB LEU A 15 -3.879 16.973 -0.220 1.00 0.00 C ATOM 210 CG LEU A 15 -4.207 17.219 -1.698 1.00 0.00 C ATOM 211 CD1 LEU A 15 -5.433 16.423 -2.118 1.00 0.00 C ATOM 212 CD2 LEU A 15 -4.431 18.701 -1.950 1.00 0.00 C ATOM 0 H LEU A 15 -1.446 16.795 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.082 15.551 1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.816 16.896 0.332 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.353 17.846 0.165 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.359 16.885 -2.296 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.647 16.613 -3.170 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.244 15.359 -1.972 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.288 16.726 -1.513 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.663 18.860 -3.003 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.262 19.053 -1.338 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.529 19.255 -1.689 1.00 0.00 H new ATOM 224 N ARG A 16 -3.205 14.304 -1.878 1.00 0.00 N ATOM 225 CA ARG A 16 -3.634 13.135 -2.638 1.00 0.00 C ATOM 226 C ARG A 16 -3.172 11.876 -1.912 1.00 0.00 C ATOM 227 O ARG A 16 -3.941 10.935 -1.715 1.00 0.00 O ATOM 228 CB ARG A 16 -3.051 13.180 -4.052 1.00 0.00 C ATOM 229 CG ARG A 16 -2.792 11.807 -4.649 1.00 0.00 C ATOM 230 CD ARG A 16 -2.862 11.823 -6.168 1.00 0.00 C ATOM 231 NE ARG A 16 -2.081 12.918 -6.751 1.00 0.00 N ATOM 232 CZ ARG A 16 -1.693 12.968 -8.018 1.00 0.00 C ATOM 233 NH1 ARG A 16 -2.016 12.003 -8.860 1.00 0.00 N ATOM 234 NH2 ARG A 16 -0.980 13.993 -8.439 1.00 0.00 N ATOM 0 H ARG A 16 -2.598 14.943 -2.391 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.721 13.129 -2.719 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.736 13.725 -4.701 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.116 13.740 -4.033 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.809 11.455 -4.335 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.524 11.099 -4.260 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.496 10.872 -6.556 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.902 11.916 -6.480 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.819 13.693 -6.142 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.569 11.209 -8.538 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.712 12.052 -9.832 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.730 14.741 -7.792 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.678 14.039 -9.412 1.00 0.00 H new ATOM 248 N THR A 17 -1.906 11.886 -1.503 1.00 0.00 N ATOM 249 CA THR A 17 -1.303 10.768 -0.775 1.00 0.00 C ATOM 250 C THR A 17 -2.170 10.335 0.412 1.00 0.00 C ATOM 251 O THR A 17 -2.268 9.142 0.705 1.00 0.00 O ATOM 252 CB THR A 17 0.100 11.153 -0.288 1.00 0.00 C ATOM 253 OG1 THR A 17 0.931 11.517 -1.378 1.00 0.00 O ATOM 254 CG2 THR A 17 0.807 10.044 0.459 1.00 0.00 C ATOM 0 H THR A 17 -1.269 12.666 -1.665 1.00 0.00 H new ATOM 0 HA THR A 17 -1.230 9.924 -1.461 1.00 0.00 H new ATOM 0 HB THR A 17 -0.060 11.989 0.393 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.857 12.481 -1.538 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.793 10.388 0.773 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.223 9.766 1.336 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.916 9.178 -0.193 1.00 0.00 H new ATOM 262 N LEU A 18 -2.801 11.299 1.095 1.00 0.00 N ATOM 263 CA LEU A 18 -3.651 10.979 2.246 1.00 0.00 C ATOM 264 C LEU A 18 -4.983 10.334 1.823 1.00 0.00 C ATOM 265 O LEU A 18 -5.643 9.680 2.633 1.00 0.00 O ATOM 266 CB LEU A 18 -3.897 12.234 3.101 1.00 0.00 C ATOM 267 CG LEU A 18 -5.140 13.058 2.746 1.00 0.00 C ATOM 268 CD1 LEU A 18 -6.305 12.684 3.647 1.00 0.00 C ATOM 269 CD2 LEU A 18 -4.842 14.544 2.861 1.00 0.00 C ATOM 0 H LEU A 18 -2.740 12.293 0.874 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.118 10.244 2.849 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.974 11.929 4.145 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.023 12.880 3.022 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.415 12.836 1.715 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.178 13.280 3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.536 11.626 3.523 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.038 12.878 4.686 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.735 15.115 2.606 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.542 14.777 3.883 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.035 14.807 2.177 1.00 0.00 H new ATOM 281 N LEU A 19 -5.376 10.513 0.557 1.00 0.00 N ATOM 282 CA LEU A 19 -6.630 9.934 0.059 1.00 0.00 C ATOM 283 C LEU A 19 -6.386 8.743 -0.874 1.00 0.00 C ATOM 284 O LEU A 19 -7.190 7.807 -0.917 1.00 0.00 O ATOM 285 CB LEU A 19 -7.470 11.008 -0.646 1.00 0.00 C ATOM 286 CG LEU A 19 -7.114 11.276 -2.112 1.00 0.00 C ATOM 287 CD1 LEU A 19 -7.968 10.423 -3.037 1.00 0.00 C ATOM 288 CD2 LEU A 19 -7.288 12.749 -2.440 1.00 0.00 C ATOM 0 H LEU A 19 -4.851 11.048 -0.135 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.181 9.559 0.921 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.519 10.715 -0.594 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.372 11.941 -0.091 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.069 11.007 -2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.699 10.629 -4.073 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.797 9.368 -2.820 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -9.021 10.660 -2.881 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.031 12.922 -3.485 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.324 13.040 -2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.634 13.344 -1.802 1.00 0.00 H new ATOM 300 N GLU A 20 -5.285 8.781 -1.622 1.00 0.00 N ATOM 301 CA GLU A 20 -4.948 7.705 -2.559 1.00 0.00 C ATOM 302 C GLU A 20 -4.348 6.485 -1.858 1.00 0.00 C ATOM 303 O GLU A 20 -4.218 5.412 -2.455 1.00 0.00 O ATOM 304 CB GLU A 20 -3.992 8.219 -3.643 1.00 0.00 C ATOM 305 CG GLU A 20 -4.331 7.728 -5.047 1.00 0.00 C ATOM 306 CD GLU A 20 -4.578 8.862 -6.026 1.00 0.00 C ATOM 307 OE1 GLU A 20 -5.650 9.494 -5.942 1.00 0.00 O ATOM 308 OE2 GLU A 20 -3.697 9.118 -6.877 1.00 0.00 O ATOM 0 H GLU A 20 -4.609 9.545 -1.599 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.880 7.383 -3.023 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.003 9.309 -3.637 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.977 7.909 -3.395 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.515 7.107 -5.416 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.217 7.095 -5.001 1.00 0.00 H new ATOM 315 N LEU A 21 -4.006 6.649 -0.590 1.00 0.00 N ATOM 316 CA LEU A 21 -3.433 5.558 0.200 1.00 0.00 C ATOM 317 C LEU A 21 -4.426 4.404 0.338 1.00 0.00 C ATOM 318 O LEU A 21 -4.046 3.237 0.230 1.00 0.00 O ATOM 319 CB LEU A 21 -2.978 6.054 1.583 1.00 0.00 C ATOM 320 CG LEU A 21 -4.050 6.735 2.441 1.00 0.00 C ATOM 321 CD1 LEU A 21 -4.833 5.709 3.243 1.00 0.00 C ATOM 322 CD2 LEU A 21 -3.409 7.750 3.374 1.00 0.00 C ATOM 0 H LEU A 21 -4.113 7.526 -0.081 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.555 5.189 -0.330 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.582 5.204 2.139 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.155 6.754 1.443 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.742 7.252 1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.588 6.216 3.844 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.320 5.010 2.563 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.154 5.164 3.898 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.181 8.227 3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.697 7.245 4.027 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.889 8.507 2.786 1.00 0.00 H new ATOM 334 N ALA A 22 -5.703 4.732 0.551 1.00 0.00 N ATOM 335 CA ALA A 22 -6.743 3.710 0.674 1.00 0.00 C ATOM 336 C ALA A 22 -6.805 2.859 -0.592 1.00 0.00 C ATOM 337 O ALA A 22 -6.846 1.626 -0.530 1.00 0.00 O ATOM 338 CB ALA A 22 -8.093 4.357 0.960 1.00 0.00 C ATOM 0 H ALA A 22 -6.039 5.691 0.641 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.494 3.058 1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.856 3.583 1.049 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.037 4.920 1.892 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.353 5.031 0.144 1.00 0.00 H new ATOM 344 N ARG A 23 -6.776 3.531 -1.739 1.00 0.00 N ATOM 345 CA ARG A 23 -6.799 2.850 -3.033 1.00 0.00 C ATOM 346 C ARG A 23 -5.500 2.071 -3.228 1.00 0.00 C ATOM 347 O ARG A 23 -5.520 0.896 -3.597 1.00 0.00 O ATOM 348 CB ARG A 23 -6.991 3.842 -4.198 1.00 0.00 C ATOM 349 CG ARG A 23 -7.757 5.114 -3.847 1.00 0.00 C ATOM 350 CD ARG A 23 -9.180 4.819 -3.399 1.00 0.00 C ATOM 351 NE ARG A 23 -9.682 5.839 -2.472 1.00 0.00 N ATOM 352 CZ ARG A 23 -10.073 7.060 -2.832 1.00 0.00 C ATOM 353 NH1 ARG A 23 -10.000 7.449 -4.092 1.00 0.00 N ATOM 354 NH2 ARG A 23 -10.523 7.898 -1.921 1.00 0.00 N ATOM 0 H ARG A 23 -6.736 4.548 -1.800 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.647 2.165 -3.035 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.010 4.122 -4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.516 3.332 -5.006 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.231 5.647 -3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.780 5.774 -4.714 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.832 4.768 -4.271 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.214 3.842 -2.917 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.735 5.596 -1.483 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.641 6.811 -4.803 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.303 8.387 -4.355 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.571 7.611 -0.943 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.823 8.834 -2.193 1.00 0.00 H new ATOM 368 N THR A 24 -4.371 2.732 -2.959 1.00 0.00 N ATOM 369 CA THR A 24 -3.056 2.100 -3.087 1.00 0.00 C ATOM 370 C THR A 24 -2.962 0.879 -2.173 1.00 0.00 C ATOM 371 O THR A 24 -2.528 -0.191 -2.604 1.00 0.00 O ATOM 372 CB THR A 24 -1.936 3.112 -2.787 1.00 0.00 C ATOM 373 OG1 THR A 24 -0.893 2.996 -3.737 1.00 0.00 O ATOM 374 CG2 THR A 24 -1.306 2.972 -1.416 1.00 0.00 C ATOM 0 H THR A 24 -4.341 3.704 -2.651 1.00 0.00 H new ATOM 0 HA THR A 24 -2.929 1.761 -4.115 1.00 0.00 H new ATOM 0 HB THR A 24 -2.431 4.082 -2.832 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.190 3.648 -3.532 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.528 3.726 -1.294 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.068 3.110 -0.649 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.868 1.979 -1.317 1.00 0.00 H new ATOM 382 N GLN A 25 -3.396 1.033 -0.919 1.00 0.00 N ATOM 383 CA GLN A 25 -3.381 -0.070 0.035 1.00 0.00 C ATOM 384 C GLN A 25 -4.320 -1.175 -0.438 1.00 0.00 C ATOM 385 O GLN A 25 -3.947 -2.347 -0.475 1.00 0.00 O ATOM 386 CB GLN A 25 -3.780 0.420 1.434 1.00 0.00 C ATOM 387 CG GLN A 25 -3.151 -0.384 2.567 1.00 0.00 C ATOM 388 CD GLN A 25 -1.633 -0.379 2.529 1.00 0.00 C ATOM 389 OE1 GLN A 25 -1.014 -1.228 1.884 1.00 0.00 O ATOM 390 NE2 GLN A 25 -1.022 0.567 3.224 1.00 0.00 N ATOM 0 H GLN A 25 -3.760 1.909 -0.545 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.369 -0.471 0.095 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.492 1.466 1.539 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.865 0.377 1.529 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.486 0.021 3.522 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.506 -1.413 2.515 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.570 1.252 3.745 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.003 0.612 3.239 1.00 0.00 H new ATOM 399 N SER A 26 -5.531 -0.787 -0.833 1.00 0.00 N ATOM 400 CA SER A 26 -6.514 -1.744 -1.338 1.00 0.00 C ATOM 401 C SER A 26 -5.990 -2.428 -2.597 1.00 0.00 C ATOM 402 O SER A 26 -6.141 -3.635 -2.754 1.00 0.00 O ATOM 403 CB SER A 26 -7.848 -1.060 -1.627 1.00 0.00 C ATOM 404 OG SER A 26 -8.924 -1.970 -1.463 1.00 0.00 O ATOM 0 H SER A 26 -5.855 0.180 -0.813 1.00 0.00 H new ATOM 0 HA SER A 26 -6.678 -2.497 -0.568 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.979 -0.210 -0.958 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.849 -0.668 -2.644 1.00 0.00 H new ATOM 0 HG SER A 26 -9.770 -1.513 -1.651 1.00 0.00 H new ATOM 410 N GLN A 27 -5.358 -1.647 -3.487 1.00 0.00 N ATOM 411 CA GLN A 27 -4.786 -2.170 -4.729 1.00 0.00 C ATOM 412 C GLN A 27 -4.081 -3.504 -4.493 1.00 0.00 C ATOM 413 O GLN A 27 -4.222 -4.439 -5.287 1.00 0.00 O ATOM 414 CB GLN A 27 -3.807 -1.147 -5.323 1.00 0.00 C ATOM 415 CG GLN A 27 -3.328 -1.496 -6.727 1.00 0.00 C ATOM 416 CD GLN A 27 -4.473 -1.725 -7.688 1.00 0.00 C ATOM 417 OE1 GLN A 27 -5.007 -2.935 -7.694 1.00 0.00 O flip ATOM 418 NE2 GLN A 27 -4.878 -0.824 -8.416 1.00 0.00 N flip ATOM 0 H GLN A 27 -5.232 -0.642 -3.364 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.598 -2.342 -5.435 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.288 -0.169 -5.346 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.942 -1.061 -4.665 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.697 -0.690 -7.103 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.709 -2.392 -6.684 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.439 0.096 -8.381 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.654 -0.995 -9.056 1.00 0.00 H new ATOM 427 N ARG A 28 -3.348 -3.586 -3.387 1.00 0.00 N ATOM 428 CA ARG A 28 -2.640 -4.808 -3.015 1.00 0.00 C ATOM 429 C ARG A 28 -3.504 -5.666 -2.086 1.00 0.00 C ATOM 430 O ARG A 28 -3.568 -6.888 -2.231 1.00 0.00 O ATOM 431 CB ARG A 28 -1.296 -4.483 -2.350 1.00 0.00 C ATOM 432 CG ARG A 28 -1.385 -3.434 -1.253 1.00 0.00 C ATOM 433 CD ARG A 28 -0.129 -3.405 -0.397 1.00 0.00 C ATOM 434 NE ARG A 28 -0.003 -4.620 0.414 1.00 0.00 N ATOM 435 CZ ARG A 28 -0.178 -4.684 1.733 1.00 0.00 C ATOM 436 NH1 ARG A 28 -0.482 -3.605 2.436 1.00 0.00 N ATOM 437 NH2 ARG A 28 -0.058 -5.844 2.349 1.00 0.00 N ATOM 0 H ARG A 28 -3.228 -2.816 -2.729 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.440 -5.374 -3.925 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.880 -5.399 -1.930 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.599 -4.137 -3.113 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.543 -2.453 -1.700 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.250 -3.640 -0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.747 -3.302 -1.038 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.152 -2.532 0.255 1.00 0.00 H new ATOM 0 HE ARG A 28 0.238 -5.485 -0.070 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.586 -2.704 1.969 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.612 -3.674 3.445 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.167 -6.684 1.816 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.190 -5.901 3.359 1.00 0.00 H new ATOM 451 N GLU A 29 -4.175 -5.010 -1.139 1.00 0.00 N ATOM 452 CA GLU A 29 -5.043 -5.690 -0.185 1.00 0.00 C ATOM 453 C GLU A 29 -6.108 -6.525 -0.892 1.00 0.00 C ATOM 454 O GLU A 29 -6.337 -7.675 -0.532 1.00 0.00 O ATOM 455 CB GLU A 29 -5.702 -4.663 0.736 1.00 0.00 C ATOM 456 CG GLU A 29 -5.593 -5.013 2.209 1.00 0.00 C ATOM 457 CD GLU A 29 -6.890 -4.800 2.960 1.00 0.00 C ATOM 458 OE1 GLU A 29 -7.224 -3.630 3.248 1.00 0.00 O ATOM 459 OE2 GLU A 29 -7.571 -5.802 3.260 1.00 0.00 O ATOM 0 H GLU A 29 -4.131 -3.999 -1.014 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.430 -6.370 0.407 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.244 -3.689 0.567 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.755 -4.570 0.470 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.288 -6.055 2.309 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.811 -4.406 2.665 1.00 0.00 H new ATOM 466 N ARG A 30 -6.750 -5.943 -1.901 1.00 0.00 N ATOM 467 CA ARG A 30 -7.792 -6.634 -2.667 1.00 0.00 C ATOM 468 C ARG A 30 -7.324 -8.009 -3.156 1.00 0.00 C ATOM 469 O ARG A 30 -8.074 -8.988 -3.098 1.00 0.00 O ATOM 470 CB ARG A 30 -8.238 -5.769 -3.843 1.00 0.00 C ATOM 471 CG ARG A 30 -7.118 -5.435 -4.804 1.00 0.00 C ATOM 472 CD ARG A 30 -7.495 -4.282 -5.712 1.00 0.00 C ATOM 473 NE ARG A 30 -8.568 -4.655 -6.633 1.00 0.00 N ATOM 474 CZ ARG A 30 -8.377 -5.281 -7.788 1.00 0.00 C ATOM 475 NH1 ARG A 30 -7.164 -5.644 -8.159 1.00 0.00 N ATOM 476 NH2 ARG A 30 -9.406 -5.561 -8.563 1.00 0.00 N ATOM 0 H ARG A 30 -6.568 -4.989 -2.211 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.640 -6.799 -2.003 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.029 -6.287 -4.385 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.667 -4.843 -3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.219 -5.180 -4.243 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.880 -6.312 -5.406 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.811 -3.431 -5.109 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.621 -3.964 -6.280 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.525 -4.419 -6.371 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.365 -5.444 -7.557 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.025 -6.125 -9.048 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.348 -5.297 -8.275 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.260 -6.042 -9.451 1.00 0.00 H new ATOM 490 N ALA A 31 -6.077 -8.076 -3.619 1.00 0.00 N ATOM 491 CA ALA A 31 -5.499 -9.330 -4.097 1.00 0.00 C ATOM 492 C ALA A 31 -5.058 -10.203 -2.923 1.00 0.00 C ATOM 493 O ALA A 31 -5.232 -11.425 -2.937 1.00 0.00 O ATOM 494 CB ALA A 31 -4.327 -9.049 -5.030 1.00 0.00 C ATOM 0 H ALA A 31 -5.447 -7.276 -3.673 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.262 -9.873 -4.654 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.906 -9.992 -5.379 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.674 -8.468 -5.885 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.563 -8.486 -4.495 1.00 0.00 H new ATOM 500 N GLU A 32 -4.505 -9.558 -1.897 1.00 0.00 N ATOM 501 CA GLU A 32 -4.054 -10.259 -0.699 1.00 0.00 C ATOM 502 C GLU A 32 -5.250 -10.803 0.070 1.00 0.00 C ATOM 503 O GLU A 32 -5.321 -11.994 0.361 1.00 0.00 O ATOM 504 CB GLU A 32 -3.230 -9.321 0.185 1.00 0.00 C ATOM 505 CG GLU A 32 -1.730 -9.415 -0.068 1.00 0.00 C ATOM 506 CD GLU A 32 -1.007 -10.285 0.942 1.00 0.00 C ATOM 507 OE1 GLU A 32 -0.979 -11.524 0.753 1.00 0.00 O ATOM 508 OE2 GLU A 32 -0.461 -9.728 1.917 1.00 0.00 O ATOM 0 H GLU A 32 -4.359 -8.549 -1.873 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.422 -11.096 -0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.556 -8.295 0.016 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.430 -9.551 1.232 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.561 -9.814 -1.068 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.301 -8.413 -0.048 1.00 0.00 H new ATOM 515 N GLN A 33 -6.212 -9.933 0.363 1.00 0.00 N ATOM 516 CA GLN A 33 -7.422 -10.352 1.062 1.00 0.00 C ATOM 517 C GLN A 33 -8.061 -11.520 0.319 1.00 0.00 C ATOM 518 O GLN A 33 -8.550 -12.467 0.934 1.00 0.00 O ATOM 519 CB GLN A 33 -8.414 -9.188 1.181 1.00 0.00 C ATOM 520 CG GLN A 33 -8.565 -8.648 2.597 1.00 0.00 C ATOM 521 CD GLN A 33 -9.585 -9.416 3.414 1.00 0.00 C ATOM 522 OE1 GLN A 33 -10.781 -9.146 3.346 1.00 0.00 O ATOM 523 NE2 GLN A 33 -9.117 -10.380 4.193 1.00 0.00 N ATOM 0 H GLN A 33 -6.178 -8.941 0.129 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.154 -10.669 2.070 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -8.090 -8.379 0.527 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -9.389 -9.517 0.822 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -7.599 -8.687 3.101 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -8.858 -7.599 2.551 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -8.116 -10.573 4.221 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -9.758 -10.930 4.765 1.00 0.00 H new ATOM 532 N ASN A 34 -8.011 -11.459 -1.014 1.00 0.00 N ATOM 533 CA ASN A 34 -8.542 -12.514 -1.853 1.00 0.00 C ATOM 534 C ASN A 34 -7.853 -13.837 -1.521 1.00 0.00 C ATOM 535 O ASN A 34 -8.518 -14.844 -1.266 1.00 0.00 O ATOM 536 CB ASN A 34 -8.334 -12.149 -3.322 1.00 0.00 C ATOM 537 CG ASN A 34 -9.634 -11.843 -4.035 1.00 0.00 C ATOM 538 OD1 ASN A 34 -10.299 -12.737 -4.550 1.00 0.00 O ATOM 539 ND2 ASN A 34 -10.003 -10.572 -4.070 1.00 0.00 N ATOM 0 H ASN A 34 -7.603 -10.680 -1.530 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.610 -12.628 -1.668 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.675 -11.283 -3.388 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.830 -12.972 -3.829 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.869 -10.305 -4.538 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.421 -9.860 -3.629 1.00 0.00 H new ATOM 546 N ARG A 35 -6.514 -13.826 -1.494 1.00 0.00 N ATOM 547 CA ARG A 35 -5.760 -15.031 -1.158 1.00 0.00 C ATOM 548 C ARG A 35 -5.896 -15.351 0.330 1.00 0.00 C ATOM 549 O ARG A 35 -5.956 -16.518 0.716 1.00 0.00 O ATOM 550 CB ARG A 35 -4.284 -14.907 -1.570 1.00 0.00 C ATOM 551 CG ARG A 35 -3.486 -13.917 -0.742 1.00 0.00 C ATOM 552 CD ARG A 35 -2.046 -13.809 -1.227 1.00 0.00 C ATOM 553 NE ARG A 35 -1.250 -14.978 -0.835 1.00 0.00 N ATOM 554 CZ ARG A 35 -0.305 -14.982 0.104 1.00 0.00 C ATOM 555 NH1 ARG A 35 -0.007 -13.887 0.785 1.00 0.00 N ATOM 556 NH2 ARG A 35 0.343 -16.101 0.370 1.00 0.00 N ATOM 0 H ARG A 35 -5.941 -13.007 -1.698 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.183 -15.861 -1.725 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.814 -15.888 -1.495 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.235 -14.610 -2.617 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.961 -12.937 -0.790 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.496 -14.226 0.303 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.035 -13.709 -2.312 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.592 -12.906 -0.819 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.435 -15.856 -1.320 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.505 -13.017 0.595 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.720 -13.913 1.500 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.119 -16.954 -0.142 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.068 -16.112 1.087 1.00 0.00 H new ATOM 570 N ILE A 36 -5.981 -14.311 1.159 1.00 0.00 N ATOM 571 CA ILE A 36 -6.146 -14.493 2.600 1.00 0.00 C ATOM 572 C ILE A 36 -7.484 -15.162 2.899 1.00 0.00 C ATOM 573 O ILE A 36 -7.554 -16.121 3.673 1.00 0.00 O ATOM 574 CB ILE A 36 -6.053 -13.151 3.365 1.00 0.00 C ATOM 575 CG1 ILE A 36 -4.642 -12.562 3.247 1.00 0.00 C ATOM 576 CG2 ILE A 36 -6.429 -13.337 4.831 1.00 0.00 C ATOM 577 CD1 ILE A 36 -3.574 -13.399 3.917 1.00 0.00 C ATOM 0 H ILE A 36 -5.938 -13.337 0.859 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.332 -15.132 2.942 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.760 -12.454 2.915 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.393 -12.448 2.192 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.637 -11.564 3.685 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.357 -12.381 5.349 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -7.451 -13.711 4.900 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.749 -14.053 5.293 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.603 -12.919 3.791 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.798 -13.492 4.980 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.550 -14.390 3.463 1.00 0.00 H new ATOM 589 N ILE A 37 -8.541 -14.666 2.259 1.00 0.00 N ATOM 590 CA ILE A 37 -9.881 -15.223 2.426 1.00 0.00 C ATOM 591 C ILE A 37 -9.948 -16.614 1.803 1.00 0.00 C ATOM 592 O ILE A 37 -10.417 -17.563 2.428 1.00 0.00 O ATOM 593 CB ILE A 37 -10.962 -14.317 1.791 1.00 0.00 C ATOM 594 CG1 ILE A 37 -11.057 -12.988 2.545 1.00 0.00 C ATOM 595 CG2 ILE A 37 -12.315 -15.017 1.778 1.00 0.00 C ATOM 596 CD1 ILE A 37 -11.507 -13.134 3.984 1.00 0.00 C ATOM 0 H ILE A 37 -8.494 -13.875 1.617 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.081 -15.286 3.496 1.00 0.00 H new ATOM 0 HB ILE A 37 -10.672 -14.113 0.760 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.083 -12.500 2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.752 -12.332 2.021 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -13.060 -14.361 1.327 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.243 -15.937 1.198 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.612 -15.254 2.800 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -11.550 -12.151 4.453 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -12.495 -13.593 4.011 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.800 -13.763 4.524 1.00 0.00 H new ATOM 608 N PHE A 38 -9.446 -16.732 0.573 1.00 0.00 N ATOM 609 CA PHE A 38 -9.424 -18.016 -0.129 1.00 0.00 C ATOM 610 C PHE A 38 -8.790 -19.102 0.743 1.00 0.00 C ATOM 611 O PHE A 38 -9.274 -20.232 0.792 1.00 0.00 O ATOM 612 CB PHE A 38 -8.655 -17.889 -1.449 1.00 0.00 C ATOM 613 CG PHE A 38 -9.018 -18.935 -2.465 1.00 0.00 C ATOM 614 CD1 PHE A 38 -8.650 -20.258 -2.279 1.00 0.00 C ATOM 615 CD2 PHE A 38 -9.725 -18.595 -3.607 1.00 0.00 C ATOM 616 CE1 PHE A 38 -8.981 -21.222 -3.212 1.00 0.00 C ATOM 617 CE2 PHE A 38 -10.058 -19.555 -4.544 1.00 0.00 C ATOM 618 CZ PHE A 38 -9.685 -20.870 -4.346 1.00 0.00 C ATOM 0 H PHE A 38 -9.050 -15.956 0.043 1.00 0.00 H new ATOM 0 HA PHE A 38 -10.453 -18.302 -0.344 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.842 -16.903 -1.874 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.586 -17.951 -1.244 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -8.098 -20.539 -1.394 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -10.019 -17.568 -3.767 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -8.689 -22.250 -3.054 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -10.609 -19.277 -5.430 1.00 0.00 H new ATOM 0 HZ PHE A 38 -9.944 -21.622 -5.077 1.00 0.00 H new ATOM 628 N ASP A 39 -7.705 -18.746 1.427 1.00 0.00 N ATOM 629 CA ASP A 39 -6.997 -19.677 2.295 1.00 0.00 C ATOM 630 C ASP A 39 -7.627 -19.774 3.698 1.00 0.00 C ATOM 631 O ASP A 39 -7.103 -20.474 4.567 1.00 0.00 O ATOM 632 CB ASP A 39 -5.522 -19.269 2.403 1.00 0.00 C ATOM 633 CG ASP A 39 -4.631 -20.021 1.433 1.00 0.00 C ATOM 634 OD1 ASP A 39 -4.434 -21.239 1.630 1.00 0.00 O ATOM 635 OD2 ASP A 39 -4.125 -19.391 0.481 1.00 0.00 O ATOM 0 H ASP A 39 -7.297 -17.812 1.394 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.075 -20.666 1.843 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.431 -18.199 2.217 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.174 -19.446 3.421 1.00 0.00 H new ATOM 640 N SER A 40 -8.742 -19.077 3.921 1.00 0.00 N ATOM 641 CA SER A 40 -9.416 -19.102 5.220 1.00 0.00 C ATOM 642 C SER A 40 -10.923 -19.381 5.100 1.00 0.00 C ATOM 643 O SER A 40 -11.667 -19.152 6.055 1.00 0.00 O ATOM 644 CB SER A 40 -9.193 -17.779 5.956 1.00 0.00 C ATOM 645 OG SER A 40 -9.376 -16.665 5.098 1.00 0.00 O ATOM 0 H SER A 40 -9.196 -18.490 3.221 1.00 0.00 H new ATOM 0 HA SER A 40 -8.978 -19.923 5.788 1.00 0.00 H new ATOM 0 HB2 SER A 40 -9.884 -17.709 6.796 1.00 0.00 H new ATOM 0 HB3 SER A 40 -8.185 -17.758 6.370 1.00 0.00 H new ATOM 0 HG SER A 40 -8.502 -16.303 4.841 1.00 0.00 H new ATOM 651 N VAL A 41 -11.356 -19.886 3.938 1.00 0.00 N ATOM 652 CA VAL A 41 -12.771 -20.211 3.690 1.00 0.00 C ATOM 653 C VAL A 41 -13.601 -18.963 3.366 1.00 0.00 C ATOM 654 O VAL A 41 -14.256 -18.955 2.302 1.00 0.00 O ATOM 655 CB VAL A 41 -13.418 -20.955 4.883 1.00 0.00 C ATOM 656 CG1 VAL A 41 -14.832 -21.398 4.538 1.00 0.00 C ATOM 657 CG2 VAL A 41 -12.574 -22.151 5.300 1.00 0.00 C ATOM 658 OXT VAL A 41 -13.605 -18.013 4.180 1.00 0.00 O ATOM 0 H VAL A 41 -10.742 -20.081 3.147 1.00 0.00 H new ATOM 0 HA VAL A 41 -12.773 -20.871 2.823 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.468 -20.263 5.723 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -15.268 -21.919 5.390 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -15.438 -20.525 4.297 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -14.804 -22.068 3.679 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -13.050 -22.657 6.140 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.485 -22.843 4.463 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -11.582 -21.811 5.596 1.00 0.00 H new TER 668 VAL A 41