USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=10 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 Set 1.1: A 3 ASN :FLIP amide:sc= 1.07 F(o=0.029,f=2.3) USER MOD Set 1.2: A 5 SER OG : rot 110:sc= 1.22 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 115:sc= 0.92 USER MOD Single : A 13 HIS : no HE2:sc= 0.177 K(o=0.18,f=-2.1!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00558 USER MOD Single : A 24 THR OG1 : rot 101:sc= 1 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= -0.0301 F(o=-0.9,f=-0.03) USER MOD Single : A 33 GLN : amide:sc= -0.111 K(o=-0.11,f=-1.6) USER MOD Single : A 34 ASN : amide:sc= 0.186 X(o=0.19,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 1.540 36.873 -12.212 1.00 0.00 N ATOM 2 CA ASP A 2 2.353 35.625 -12.145 1.00 0.00 C ATOM 3 C ASP A 2 1.482 34.410 -11.813 1.00 0.00 C ATOM 4 O ASP A 2 0.319 34.560 -11.437 1.00 0.00 O ATOM 5 CB ASP A 2 3.444 35.815 -11.083 1.00 0.00 C ATOM 6 CG ASP A 2 4.357 36.981 -11.399 1.00 0.00 C ATOM 7 OD1 ASP A 2 3.833 38.081 -11.682 1.00 0.00 O ATOM 8 OD2 ASP A 2 5.587 36.792 -11.371 1.00 0.00 O ATOM 0 HA ASP A 2 2.807 35.436 -13.118 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.978 35.975 -10.111 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.036 34.903 -11.007 1.00 0.00 H new ATOM 15 N ASN A 3 2.049 33.211 -11.955 1.00 0.00 N ATOM 16 CA ASN A 3 1.318 31.975 -11.672 1.00 0.00 C ATOM 17 C ASN A 3 1.884 31.264 -10.434 1.00 0.00 C ATOM 18 O ASN A 3 2.677 30.323 -10.549 1.00 0.00 O ATOM 19 CB ASN A 3 1.366 31.048 -12.892 1.00 0.00 C ATOM 20 CG ASN A 3 0.364 29.918 -12.797 1.00 0.00 C ATOM 21 OD1 ASN A 3 0.706 28.892 -12.037 1.00 0.00 O flip ATOM 22 ND2 ASN A 3 -0.705 29.969 -13.399 1.00 0.00 N flip ATOM 0 H ASN A 3 3.011 33.070 -12.264 1.00 0.00 H new ATOM 0 HA ASN A 3 0.280 32.233 -11.461 1.00 0.00 H new ATOM 0 HB2 ASN A 3 1.171 31.628 -13.794 1.00 0.00 H new ATOM 0 HB3 ASN A 3 2.369 30.633 -12.991 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -0.928 30.781 -13.975 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.370 29.199 -13.323 1.00 0.00 H new ATOM 29 N PRO A 4 1.479 31.704 -9.225 1.00 0.00 N ATOM 30 CA PRO A 4 1.950 31.112 -7.964 1.00 0.00 C ATOM 31 C PRO A 4 1.334 29.735 -7.677 1.00 0.00 C ATOM 32 O PRO A 4 0.588 29.564 -6.710 1.00 0.00 O ATOM 33 CB PRO A 4 1.509 32.137 -6.916 1.00 0.00 C ATOM 34 CG PRO A 4 0.302 32.779 -7.507 1.00 0.00 C ATOM 35 CD PRO A 4 0.535 32.818 -8.993 1.00 0.00 C ATOM 0 HA PRO A 4 3.024 30.925 -7.979 1.00 0.00 H new ATOM 0 HB2 PRO A 4 1.278 31.658 -5.965 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.293 32.869 -6.722 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.597 32.211 -7.268 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.160 33.784 -7.108 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.393 32.680 -9.548 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.956 33.773 -9.308 1.00 0.00 H new ATOM 43 N SER A 5 1.659 28.751 -8.517 1.00 0.00 N ATOM 44 CA SER A 5 1.140 27.387 -8.341 1.00 0.00 C ATOM 45 C SER A 5 2.103 26.502 -7.545 1.00 0.00 C ATOM 46 O SER A 5 1.865 25.303 -7.391 1.00 0.00 O ATOM 47 CB SER A 5 0.843 26.745 -9.699 1.00 0.00 C ATOM 48 OG SER A 5 -0.334 27.290 -10.277 1.00 0.00 O ATOM 0 H SER A 5 2.275 28.868 -9.322 1.00 0.00 H new ATOM 0 HA SER A 5 0.215 27.468 -7.770 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.687 26.901 -10.371 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.727 25.668 -9.578 1.00 0.00 H new ATOM 0 HG SER A 5 -0.093 27.844 -11.048 1.00 0.00 H new ATOM 54 N LEU A 6 3.177 27.098 -7.026 1.00 0.00 N ATOM 55 CA LEU A 6 4.162 26.359 -6.234 1.00 0.00 C ATOM 56 C LEU A 6 3.503 25.678 -5.035 1.00 0.00 C ATOM 57 O LEU A 6 3.704 24.486 -4.799 1.00 0.00 O ATOM 58 CB LEU A 6 5.294 27.287 -5.766 1.00 0.00 C ATOM 59 CG LEU A 6 4.848 28.633 -5.188 1.00 0.00 C ATOM 60 CD1 LEU A 6 5.052 28.666 -3.683 1.00 0.00 C ATOM 61 CD2 LEU A 6 5.603 29.774 -5.850 1.00 0.00 C ATOM 0 H LEU A 6 3.387 28.090 -7.139 1.00 0.00 H new ATOM 0 HA LEU A 6 4.590 25.586 -6.873 1.00 0.00 H new ATOM 0 HB2 LEU A 6 5.880 26.764 -5.011 1.00 0.00 H new ATOM 0 HB3 LEU A 6 5.957 27.476 -6.610 1.00 0.00 H new ATOM 0 HG LEU A 6 3.785 28.756 -5.393 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.729 29.631 -3.293 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.466 27.872 -3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.108 28.518 -3.456 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.273 30.723 -5.427 1.00 0.00 H new ATOM 0 HD22 LEU A 6 6.672 29.652 -5.677 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.406 29.767 -6.922 1.00 0.00 H new ATOM 73 N SER A 7 2.705 26.441 -4.294 1.00 0.00 N ATOM 74 CA SER A 7 1.999 25.918 -3.123 1.00 0.00 C ATOM 75 C SER A 7 1.025 24.807 -3.513 1.00 0.00 C ATOM 76 O SER A 7 0.800 23.871 -2.746 1.00 0.00 O ATOM 77 CB SER A 7 1.249 27.040 -2.400 1.00 0.00 C ATOM 78 OG SER A 7 2.143 28.056 -1.971 1.00 0.00 O ATOM 0 H SER A 7 2.529 27.428 -4.483 1.00 0.00 H new ATOM 0 HA SER A 7 2.745 25.498 -2.449 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.499 27.468 -3.065 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.717 26.632 -1.540 1.00 0.00 H new ATOM 0 HG SER A 7 1.640 28.762 -1.514 1.00 0.00 H new ATOM 84 N ILE A 8 0.458 24.914 -4.712 1.00 0.00 N ATOM 85 CA ILE A 8 -0.486 23.912 -5.213 1.00 0.00 C ATOM 86 C ILE A 8 0.233 22.640 -5.609 1.00 0.00 C ATOM 87 O ILE A 8 -0.141 21.546 -5.184 1.00 0.00 O ATOM 88 CB ILE A 8 -1.300 24.445 -6.417 1.00 0.00 C ATOM 89 CG1 ILE A 8 -1.883 25.828 -6.108 1.00 0.00 C ATOM 90 CG2 ILE A 8 -2.412 23.473 -6.782 1.00 0.00 C ATOM 91 CD1 ILE A 8 -2.445 26.535 -7.322 1.00 0.00 C ATOM 0 H ILE A 8 0.634 25.684 -5.357 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.178 23.693 -4.400 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.626 24.538 -7.268 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.671 25.722 -5.363 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.106 26.450 -5.664 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.973 23.864 -7.630 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.979 22.508 -7.047 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.081 23.349 -5.930 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.840 27.507 -7.027 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.655 26.673 -8.061 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.245 25.935 -7.755 1.00 0.00 H new ATOM 103 N ASP A 9 1.268 22.802 -6.406 1.00 0.00 N ATOM 104 CA ASP A 9 2.081 21.678 -6.874 1.00 0.00 C ATOM 105 C ASP A 9 2.425 20.733 -5.721 1.00 0.00 C ATOM 106 O ASP A 9 2.157 19.533 -5.783 1.00 0.00 O ATOM 107 CB ASP A 9 3.362 22.194 -7.544 1.00 0.00 C ATOM 108 CG ASP A 9 3.907 21.239 -8.589 1.00 0.00 C ATOM 109 OD1 ASP A 9 4.145 20.061 -8.253 1.00 0.00 O ATOM 110 OD2 ASP A 9 4.099 21.674 -9.744 1.00 0.00 O ATOM 0 H ASP A 9 1.576 23.711 -6.752 1.00 0.00 H new ATOM 0 HA ASP A 9 1.501 21.118 -7.607 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.159 23.158 -8.011 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.122 22.363 -6.781 1.00 0.00 H new ATOM 115 N LEU A 10 3.008 21.294 -4.668 1.00 0.00 N ATOM 116 CA LEU A 10 3.388 20.513 -3.489 1.00 0.00 C ATOM 117 C LEU A 10 2.161 20.010 -2.722 1.00 0.00 C ATOM 118 O LEU A 10 2.066 18.821 -2.412 1.00 0.00 O ATOM 119 CB LEU A 10 4.299 21.334 -2.565 1.00 0.00 C ATOM 120 CG LEU A 10 3.709 22.649 -2.041 1.00 0.00 C ATOM 121 CD1 LEU A 10 3.183 22.474 -0.626 1.00 0.00 C ATOM 122 CD2 LEU A 10 4.756 23.749 -2.079 1.00 0.00 C ATOM 0 H LEU A 10 3.230 22.288 -4.603 1.00 0.00 H new ATOM 0 HA LEU A 10 3.939 19.640 -3.840 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.571 20.714 -1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.220 21.560 -3.102 1.00 0.00 H new ATOM 0 HG LEU A 10 2.877 22.933 -2.686 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.769 23.418 -0.272 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.405 21.711 -0.619 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.998 22.167 0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.323 24.676 -1.704 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.604 23.466 -1.455 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.093 23.895 -3.105 1.00 0.00 H new ATOM 134 N THR A 11 1.222 20.911 -2.418 1.00 0.00 N ATOM 135 CA THR A 11 0.007 20.537 -1.683 1.00 0.00 C ATOM 136 C THR A 11 -0.767 19.453 -2.417 1.00 0.00 C ATOM 137 O THR A 11 -1.052 18.397 -1.847 1.00 0.00 O ATOM 138 CB THR A 11 -0.893 21.756 -1.449 1.00 0.00 C ATOM 139 OG1 THR A 11 -0.166 22.814 -0.854 1.00 0.00 O ATOM 140 CG2 THR A 11 -2.076 21.469 -0.552 1.00 0.00 C ATOM 0 H THR A 11 1.278 21.899 -2.667 1.00 0.00 H new ATOM 0 HA THR A 11 0.320 20.144 -0.715 1.00 0.00 H new ATOM 0 HB THR A 11 -1.259 22.029 -2.439 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.120 23.570 -1.476 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.669 22.376 -0.430 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.692 20.690 -1.001 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.721 21.134 0.423 1.00 0.00 H new ATOM 148 N PHE A 12 -1.094 19.703 -3.684 1.00 0.00 N ATOM 149 CA PHE A 12 -1.821 18.728 -4.481 1.00 0.00 C ATOM 150 C PHE A 12 -1.054 17.404 -4.571 1.00 0.00 C ATOM 151 O PHE A 12 -1.656 16.331 -4.654 1.00 0.00 O ATOM 152 CB PHE A 12 -2.081 19.296 -5.873 1.00 0.00 C ATOM 153 CG PHE A 12 -3.535 19.523 -6.158 1.00 0.00 C ATOM 154 CD1 PHE A 12 -4.171 20.659 -5.684 1.00 0.00 C ATOM 155 CD2 PHE A 12 -4.268 18.605 -6.892 1.00 0.00 C ATOM 156 CE1 PHE A 12 -5.512 20.876 -5.937 1.00 0.00 C ATOM 157 CE2 PHE A 12 -5.610 18.816 -7.148 1.00 0.00 C ATOM 158 CZ PHE A 12 -6.233 19.953 -6.669 1.00 0.00 C ATOM 0 H PHE A 12 -0.867 20.568 -4.174 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.775 18.522 -3.995 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.545 20.239 -5.979 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.674 18.613 -6.619 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.612 21.383 -5.110 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.786 17.715 -7.268 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.996 21.766 -5.563 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.171 18.093 -7.722 1.00 0.00 H new ATOM 0 HZ PHE A 12 -7.282 20.119 -6.867 1.00 0.00 H new ATOM 168 N HIS A 13 0.279 17.487 -4.537 1.00 0.00 N ATOM 169 CA HIS A 13 1.123 16.294 -4.600 1.00 0.00 C ATOM 170 C HIS A 13 1.199 15.592 -3.244 1.00 0.00 C ATOM 171 O HIS A 13 1.120 14.364 -3.175 1.00 0.00 O ATOM 172 CB HIS A 13 2.532 16.658 -5.075 1.00 0.00 C ATOM 173 CG HIS A 13 3.279 15.510 -5.681 1.00 0.00 C ATOM 174 ND1 HIS A 13 3.228 14.228 -5.176 1.00 0.00 N ATOM 175 CD2 HIS A 13 4.099 15.456 -6.756 1.00 0.00 C ATOM 176 CE1 HIS A 13 3.986 13.435 -5.913 1.00 0.00 C ATOM 177 NE2 HIS A 13 4.526 14.157 -6.880 1.00 0.00 N ATOM 0 H HIS A 13 0.794 18.365 -4.466 1.00 0.00 H new ATOM 0 HA HIS A 13 0.669 15.608 -5.315 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.462 17.462 -5.808 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.102 17.045 -4.230 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.689 13.937 -4.360 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.368 16.282 -7.398 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.138 12.378 -5.753 1.00 0.00 H new ATOM 186 N LEU A 14 1.364 16.369 -2.173 1.00 0.00 N ATOM 187 CA LEU A 14 1.456 15.801 -0.827 1.00 0.00 C ATOM 188 C LEU A 14 0.103 15.265 -0.346 1.00 0.00 C ATOM 189 O LEU A 14 0.035 14.172 0.219 1.00 0.00 O ATOM 190 CB LEU A 14 2.021 16.827 0.167 1.00 0.00 C ATOM 191 CG LEU A 14 1.181 18.085 0.373 1.00 0.00 C ATOM 192 CD1 LEU A 14 0.172 17.884 1.491 1.00 0.00 C ATOM 193 CD2 LEU A 14 2.077 19.275 0.676 1.00 0.00 C ATOM 0 H LEU A 14 1.436 17.386 -2.210 1.00 0.00 H new ATOM 0 HA LEU A 14 2.146 14.958 -0.876 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.150 16.337 1.132 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.012 17.127 -0.173 1.00 0.00 H new ATOM 0 HG LEU A 14 0.634 18.285 -0.548 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.415 18.794 1.619 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.491 17.057 1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.697 17.657 2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.464 20.165 0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.650 19.078 1.582 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.761 19.437 -0.157 1.00 0.00 H new ATOM 205 N LEU A 15 -0.975 16.026 -0.571 1.00 0.00 N ATOM 206 CA LEU A 15 -2.314 15.592 -0.150 1.00 0.00 C ATOM 207 C LEU A 15 -2.720 14.292 -0.841 1.00 0.00 C ATOM 208 O LEU A 15 -3.361 13.433 -0.231 1.00 0.00 O ATOM 209 CB LEU A 15 -3.358 16.692 -0.402 1.00 0.00 C ATOM 210 CG LEU A 15 -3.649 17.017 -1.871 1.00 0.00 C ATOM 211 CD1 LEU A 15 -4.659 16.041 -2.452 1.00 0.00 C ATOM 212 CD2 LEU A 15 -4.160 18.442 -2.005 1.00 0.00 C ATOM 0 H LEU A 15 -0.949 16.934 -1.036 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.274 15.402 0.923 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.292 16.396 0.076 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.023 17.604 0.092 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.719 16.921 -2.431 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.849 16.292 -3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.263 15.027 -2.389 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.590 16.102 -1.889 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.362 18.659 -3.054 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.077 18.555 -1.427 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.407 19.135 -1.630 1.00 0.00 H new ATOM 224 N ARG A 16 -2.327 14.144 -2.103 1.00 0.00 N ATOM 225 CA ARG A 16 -2.626 12.945 -2.870 1.00 0.00 C ATOM 226 C ARG A 16 -2.341 11.686 -2.047 1.00 0.00 C ATOM 227 O ARG A 16 -3.184 10.797 -1.944 1.00 0.00 O ATOM 228 CB ARG A 16 -1.797 12.957 -4.159 1.00 0.00 C ATOM 229 CG ARG A 16 -1.173 11.621 -4.520 1.00 0.00 C ATOM 230 CD ARG A 16 -0.699 11.618 -5.958 1.00 0.00 C ATOM 231 NE ARG A 16 -1.820 11.821 -6.871 1.00 0.00 N ATOM 232 CZ ARG A 16 -1.732 12.378 -8.074 1.00 0.00 C ATOM 233 NH1 ARG A 16 -0.575 12.819 -8.530 1.00 0.00 N ATOM 234 NH2 ARG A 16 -2.811 12.498 -8.818 1.00 0.00 N ATOM 0 H ARG A 16 -1.797 14.847 -2.617 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.686 12.934 -3.124 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.434 13.280 -4.982 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.004 13.699 -4.059 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.334 11.416 -3.856 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.900 10.823 -4.371 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.042 12.404 -6.104 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.208 10.671 -6.182 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.741 11.511 -6.562 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.265 12.734 -7.957 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.520 13.245 -9.455 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.710 12.164 -8.470 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.748 12.925 -9.742 1.00 0.00 H new ATOM 248 N THR A 17 -1.148 11.624 -1.464 1.00 0.00 N ATOM 249 CA THR A 17 -0.733 10.475 -0.653 1.00 0.00 C ATOM 250 C THR A 17 -1.732 10.137 0.462 1.00 0.00 C ATOM 251 O THR A 17 -1.936 8.960 0.766 1.00 0.00 O ATOM 252 CB THR A 17 0.652 10.729 -0.051 1.00 0.00 C ATOM 253 OG1 THR A 17 1.530 11.264 -1.028 1.00 0.00 O ATOM 254 CG2 THR A 17 1.303 9.485 0.509 1.00 0.00 C ATOM 0 H THR A 17 -0.445 12.359 -1.537 1.00 0.00 H new ATOM 0 HA THR A 17 -0.698 9.615 -1.321 1.00 0.00 H new ATOM 0 HB THR A 17 0.485 11.431 0.766 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.410 11.422 -0.626 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.281 9.739 0.919 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.676 9.070 1.298 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.423 8.748 -0.285 1.00 0.00 H new ATOM 262 N LEU A 18 -2.348 11.150 1.076 1.00 0.00 N ATOM 263 CA LEU A 18 -3.310 10.903 2.157 1.00 0.00 C ATOM 264 C LEU A 18 -4.621 10.294 1.637 1.00 0.00 C ATOM 265 O LEU A 18 -5.343 9.633 2.388 1.00 0.00 O ATOM 266 CB LEU A 18 -3.585 12.198 2.936 1.00 0.00 C ATOM 267 CG LEU A 18 -4.719 13.077 2.396 1.00 0.00 C ATOM 268 CD1 LEU A 18 -6.017 12.788 3.130 1.00 0.00 C ATOM 269 CD2 LEU A 18 -4.357 14.547 2.525 1.00 0.00 C ATOM 0 H LEU A 18 -2.203 12.134 0.850 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.862 10.173 2.831 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.815 11.936 3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.670 12.790 2.954 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.860 12.843 1.341 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.809 13.422 2.732 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.287 11.741 2.993 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.888 12.993 4.193 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.172 15.158 2.137 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.189 14.790 3.574 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.450 14.750 1.956 1.00 0.00 H new ATOM 281 N LEU A 19 -4.931 10.523 0.360 1.00 0.00 N ATOM 282 CA LEU A 19 -6.165 9.996 -0.234 1.00 0.00 C ATOM 283 C LEU A 19 -5.909 8.863 -1.232 1.00 0.00 C ATOM 284 O LEU A 19 -6.722 7.944 -1.351 1.00 0.00 O ATOM 285 CB LEU A 19 -6.963 11.121 -0.908 1.00 0.00 C ATOM 286 CG LEU A 19 -6.168 12.031 -1.848 1.00 0.00 C ATOM 287 CD1 LEU A 19 -6.375 11.620 -3.295 1.00 0.00 C ATOM 288 CD2 LEU A 19 -6.574 13.481 -1.648 1.00 0.00 C ATOM 0 H LEU A 19 -4.351 11.065 -0.280 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.748 9.575 0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.781 10.673 -1.472 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.413 11.738 -0.130 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.109 11.928 -1.610 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.801 12.280 -3.946 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.039 10.592 -3.433 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.433 11.693 -3.546 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.000 14.116 -2.323 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.637 13.594 -1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.376 13.775 -0.617 1.00 0.00 H new ATOM 300 N GLU A 20 -4.785 8.921 -1.944 1.00 0.00 N ATOM 301 CA GLU A 20 -4.444 7.893 -2.929 1.00 0.00 C ATOM 302 C GLU A 20 -4.102 6.556 -2.274 1.00 0.00 C ATOM 303 O GLU A 20 -4.018 5.519 -2.943 1.00 0.00 O ATOM 304 CB GLU A 20 -3.288 8.375 -3.810 1.00 0.00 C ATOM 305 CG GLU A 20 -3.614 8.391 -5.297 1.00 0.00 C ATOM 306 CD GLU A 20 -4.482 9.570 -5.693 1.00 0.00 C ATOM 307 OE1 GLU A 20 -5.712 9.487 -5.507 1.00 0.00 O ATOM 308 OE2 GLU A 20 -3.929 10.577 -6.192 1.00 0.00 O ATOM 0 H GLU A 20 -4.095 9.667 -1.858 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.324 7.726 -3.550 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.001 9.380 -3.500 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.424 7.731 -3.644 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.686 8.420 -5.868 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.123 7.465 -5.563 1.00 0.00 H new ATOM 315 N LEU A 21 -3.923 6.585 -0.965 1.00 0.00 N ATOM 316 CA LEU A 21 -3.607 5.384 -0.203 1.00 0.00 C ATOM 317 C LEU A 21 -4.815 4.445 -0.137 1.00 0.00 C ATOM 318 O LEU A 21 -4.658 3.229 -0.214 1.00 0.00 O ATOM 319 CB LEU A 21 -3.126 5.750 1.209 1.00 0.00 C ATOM 320 CG LEU A 21 -4.167 6.410 2.120 1.00 0.00 C ATOM 321 CD1 LEU A 21 -4.997 5.358 2.837 1.00 0.00 C ATOM 322 CD2 LEU A 21 -3.486 7.319 3.128 1.00 0.00 C ATOM 0 H LEU A 21 -3.991 7.433 -0.402 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.800 4.860 -0.715 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.768 4.843 1.696 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.272 6.422 1.118 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.833 7.010 1.500 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.730 5.848 3.478 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.513 4.739 2.103 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.344 4.731 3.445 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.238 7.781 3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.799 6.734 3.739 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.932 8.096 2.601 1.00 0.00 H new ATOM 334 N ALA A 22 -6.019 5.015 -0.009 1.00 0.00 N ATOM 335 CA ALA A 22 -7.250 4.222 0.058 1.00 0.00 C ATOM 336 C ALA A 22 -7.353 3.255 -1.120 1.00 0.00 C ATOM 337 O ALA A 22 -7.421 2.036 -0.938 1.00 0.00 O ATOM 338 CB ALA A 22 -8.467 5.137 0.112 1.00 0.00 C ATOM 0 H ALA A 22 -6.166 6.023 0.050 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.219 3.628 0.971 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.374 4.534 0.161 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.405 5.773 0.995 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.494 5.760 -0.782 1.00 0.00 H new ATOM 344 N ARG A 23 -7.344 3.809 -2.327 1.00 0.00 N ATOM 345 CA ARG A 23 -7.419 2.999 -3.543 1.00 0.00 C ATOM 346 C ARG A 23 -6.236 2.036 -3.602 1.00 0.00 C ATOM 347 O ARG A 23 -6.411 0.832 -3.802 1.00 0.00 O ATOM 348 CB ARG A 23 -7.439 3.892 -4.794 1.00 0.00 C ATOM 349 CG ARG A 23 -8.480 5.006 -4.752 1.00 0.00 C ATOM 350 CD ARG A 23 -9.890 4.470 -4.937 1.00 0.00 C ATOM 351 NE ARG A 23 -10.113 3.974 -6.298 1.00 0.00 N ATOM 352 CZ ARG A 23 -10.404 4.741 -7.344 1.00 0.00 C ATOM 353 NH1 ARG A 23 -10.481 6.051 -7.217 1.00 0.00 N ATOM 354 NH2 ARG A 23 -10.602 4.193 -8.527 1.00 0.00 N ATOM 0 H ARG A 23 -7.286 4.814 -2.492 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.345 2.425 -3.519 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.453 4.337 -4.925 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.626 3.269 -5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.413 5.530 -3.799 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.263 5.735 -5.533 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.069 3.665 -4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.610 5.258 -4.716 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.040 2.969 -6.454 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.317 6.486 -6.309 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.705 6.630 -8.027 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.532 3.182 -8.639 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.825 4.781 -9.330 1.00 0.00 H new ATOM 368 N THR A 24 -5.033 2.577 -3.402 1.00 0.00 N ATOM 369 CA THR A 24 -3.814 1.770 -3.406 1.00 0.00 C ATOM 370 C THR A 24 -3.936 0.629 -2.400 1.00 0.00 C ATOM 371 O THR A 24 -3.683 -0.532 -2.732 1.00 0.00 O ATOM 372 CB THR A 24 -2.596 2.640 -3.082 1.00 0.00 C ATOM 373 OG1 THR A 24 -2.569 3.793 -3.905 1.00 0.00 O ATOM 374 CG2 THR A 24 -1.279 1.924 -3.272 1.00 0.00 C ATOM 0 H THR A 24 -4.878 3.571 -3.235 1.00 0.00 H new ATOM 0 HA THR A 24 -3.679 1.346 -4.401 1.00 0.00 H new ATOM 0 HB THR A 24 -2.705 2.902 -2.029 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.901 4.564 -3.399 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.459 2.599 -3.025 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.241 1.052 -2.619 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.185 1.604 -4.310 1.00 0.00 H new ATOM 382 N GLN A 25 -4.357 0.961 -1.172 1.00 0.00 N ATOM 383 CA GLN A 25 -4.552 -0.040 -0.127 1.00 0.00 C ATOM 384 C GLN A 25 -5.513 -1.110 -0.620 1.00 0.00 C ATOM 385 O GLN A 25 -5.199 -2.298 -0.605 1.00 0.00 O ATOM 386 CB GLN A 25 -5.096 0.607 1.151 1.00 0.00 C ATOM 387 CG GLN A 25 -4.533 0.009 2.432 1.00 0.00 C ATOM 388 CD GLN A 25 -3.891 1.051 3.325 1.00 0.00 C ATOM 389 OE1 GLN A 25 -4.573 1.867 3.934 1.00 0.00 O ATOM 390 NE2 GLN A 25 -2.569 1.034 3.404 1.00 0.00 N ATOM 0 H GLN A 25 -4.568 1.916 -0.883 1.00 0.00 H new ATOM 0 HA GLN A 25 -3.589 -0.496 0.105 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.872 1.674 1.130 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -6.182 0.509 1.162 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.333 -0.490 2.979 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.796 -0.753 2.180 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.036 0.339 2.882 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.084 1.716 3.987 1.00 0.00 H new ATOM 399 N SER A 26 -6.674 -0.668 -1.097 1.00 0.00 N ATOM 400 CA SER A 26 -7.677 -1.580 -1.640 1.00 0.00 C ATOM 401 C SER A 26 -7.058 -2.446 -2.734 1.00 0.00 C ATOM 402 O SER A 26 -7.294 -3.654 -2.795 1.00 0.00 O ATOM 403 CB SER A 26 -8.859 -0.794 -2.207 1.00 0.00 C ATOM 404 OG SER A 26 -10.008 -1.615 -2.330 1.00 0.00 O ATOM 0 H SER A 26 -6.943 0.316 -1.119 1.00 0.00 H new ATOM 0 HA SER A 26 -8.036 -2.222 -0.836 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.081 0.053 -1.557 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.594 -0.386 -3.182 1.00 0.00 H new ATOM 0 HG SER A 26 -10.750 -1.087 -2.693 1.00 0.00 H new ATOM 410 N GLN A 27 -6.251 -1.809 -3.587 1.00 0.00 N ATOM 411 CA GLN A 27 -5.569 -2.488 -4.689 1.00 0.00 C ATOM 412 C GLN A 27 -4.760 -3.692 -4.201 1.00 0.00 C ATOM 413 O GLN A 27 -4.874 -4.786 -4.754 1.00 0.00 O ATOM 414 CB GLN A 27 -4.658 -1.500 -5.428 1.00 0.00 C ATOM 415 CG GLN A 27 -4.505 -1.793 -6.913 1.00 0.00 C ATOM 416 CD GLN A 27 -5.695 -1.327 -7.735 1.00 0.00 C ATOM 417 OE1 GLN A 27 -6.765 -2.107 -7.731 1.00 0.00 O flip ATOM 418 NE2 GLN A 27 -5.652 -0.279 -8.367 1.00 0.00 N flip ATOM 0 H GLN A 27 -6.053 -0.810 -3.532 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.331 -2.861 -5.374 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.056 -0.493 -5.306 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.673 -1.512 -4.962 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.602 -1.307 -7.283 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.370 -2.865 -7.054 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.809 0.295 -8.345 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.459 0.020 -8.915 1.00 0.00 H new ATOM 427 N ARG A 28 -3.952 -3.490 -3.165 1.00 0.00 N ATOM 428 CA ARG A 28 -3.138 -4.578 -2.611 1.00 0.00 C ATOM 429 C ARG A 28 -3.976 -5.492 -1.714 1.00 0.00 C ATOM 430 O ARG A 28 -3.832 -6.717 -1.754 1.00 0.00 O ATOM 431 CB ARG A 28 -1.927 -4.044 -1.835 1.00 0.00 C ATOM 432 CG ARG A 28 -2.198 -2.780 -1.039 1.00 0.00 C ATOM 433 CD ARG A 28 -1.299 -2.685 0.183 1.00 0.00 C ATOM 434 NE ARG A 28 0.110 -2.920 -0.150 1.00 0.00 N ATOM 435 CZ ARG A 28 0.997 -1.960 -0.391 1.00 0.00 C ATOM 436 NH1 ARG A 28 0.625 -0.694 -0.423 1.00 0.00 N ATOM 437 NH2 ARG A 28 2.254 -2.274 -0.630 1.00 0.00 N ATOM 0 H ARG A 28 -3.840 -2.593 -2.692 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.768 -5.160 -3.455 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.577 -4.820 -1.154 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.118 -3.849 -2.539 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.042 -1.908 -1.675 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.242 -2.763 -0.726 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.405 -1.699 0.635 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.622 -3.413 0.927 1.00 0.00 H new ATOM 0 HE ARG A 28 0.431 -3.887 -0.200 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.351 -0.445 -0.262 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.313 0.035 -0.609 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.544 -3.252 -0.630 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.937 -1.539 -0.815 1.00 0.00 H new ATOM 451 N GLU A 29 -4.854 -4.891 -0.913 1.00 0.00 N ATOM 452 CA GLU A 29 -5.715 -5.630 -0.009 1.00 0.00 C ATOM 453 C GLU A 29 -6.579 -6.646 -0.751 1.00 0.00 C ATOM 454 O GLU A 29 -6.618 -7.818 -0.379 1.00 0.00 O ATOM 455 CB GLU A 29 -6.586 -4.644 0.761 1.00 0.00 C ATOM 456 CG GLU A 29 -6.354 -4.672 2.260 1.00 0.00 C ATOM 457 CD GLU A 29 -7.486 -4.035 3.037 1.00 0.00 C ATOM 458 OE1 GLU A 29 -8.462 -4.745 3.351 1.00 0.00 O ATOM 459 OE2 GLU A 29 -7.396 -2.823 3.325 1.00 0.00 O ATOM 0 H GLU A 29 -4.984 -3.880 -0.877 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.091 -6.193 0.685 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.395 -3.637 0.391 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.634 -4.864 0.560 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.231 -5.705 2.586 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.424 -4.153 2.490 1.00 0.00 H new ATOM 466 N ARG A 30 -7.264 -6.197 -1.803 1.00 0.00 N ATOM 467 CA ARG A 30 -8.124 -7.080 -2.596 1.00 0.00 C ATOM 468 C ARG A 30 -7.370 -8.332 -3.052 1.00 0.00 C ATOM 469 O ARG A 30 -7.948 -9.419 -3.135 1.00 0.00 O ATOM 470 CB ARG A 30 -8.697 -6.335 -3.803 1.00 0.00 C ATOM 471 CG ARG A 30 -7.642 -5.898 -4.799 1.00 0.00 C ATOM 472 CD ARG A 30 -8.262 -5.414 -6.098 1.00 0.00 C ATOM 473 NE ARG A 30 -8.801 -6.531 -6.882 1.00 0.00 N ATOM 474 CZ ARG A 30 -8.543 -6.757 -8.167 1.00 0.00 C ATOM 475 NH1 ARG A 30 -7.790 -5.927 -8.864 1.00 0.00 N ATOM 476 NH2 ARG A 30 -9.052 -7.823 -8.755 1.00 0.00 N ATOM 0 H ARG A 30 -7.241 -5.230 -2.126 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.948 -7.398 -1.958 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.418 -6.978 -4.308 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.241 -5.458 -3.454 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.039 -5.101 -4.364 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.969 -6.730 -5.005 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.059 -4.703 -5.880 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.513 -4.883 -6.685 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.422 -7.185 -6.405 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.397 -5.098 -8.418 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.601 -6.114 -9.849 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.639 -8.467 -8.224 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.859 -8.003 -9.740 1.00 0.00 H new ATOM 490 N ALA A 31 -6.076 -8.173 -3.332 1.00 0.00 N ATOM 491 CA ALA A 31 -5.239 -9.289 -3.760 1.00 0.00 C ATOM 492 C ALA A 31 -4.780 -10.113 -2.557 1.00 0.00 C ATOM 493 O ALA A 31 -4.739 -11.344 -2.613 1.00 0.00 O ATOM 494 CB ALA A 31 -4.043 -8.776 -4.553 1.00 0.00 C ATOM 0 H ALA A 31 -5.586 -7.280 -3.269 1.00 0.00 H new ATOM 0 HA ALA A 31 -5.829 -9.938 -4.406 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.426 -9.618 -4.867 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.394 -8.236 -5.432 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.452 -8.106 -3.928 1.00 0.00 H new ATOM 500 N GLU A 32 -4.456 -9.421 -1.464 1.00 0.00 N ATOM 501 CA GLU A 32 -4.015 -10.071 -0.231 1.00 0.00 C ATOM 502 C GLU A 32 -5.173 -10.815 0.419 1.00 0.00 C ATOM 503 O GLU A 32 -5.078 -12.010 0.698 1.00 0.00 O ATOM 504 CB GLU A 32 -3.442 -9.028 0.741 1.00 0.00 C ATOM 505 CG GLU A 32 -1.919 -9.013 0.810 1.00 0.00 C ATOM 506 CD GLU A 32 -1.311 -10.389 0.995 1.00 0.00 C ATOM 507 OE1 GLU A 32 -1.736 -11.116 1.915 1.00 0.00 O ATOM 508 OE2 GLU A 32 -0.397 -10.741 0.221 1.00 0.00 O ATOM 0 H GLU A 32 -4.491 -8.403 -1.409 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.234 -10.790 -0.476 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.791 -8.039 0.444 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.838 -9.220 1.738 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.526 -8.570 -0.105 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.606 -8.372 1.634 1.00 0.00 H new ATOM 515 N GLN A 33 -6.282 -10.114 0.630 1.00 0.00 N ATOM 516 CA GLN A 33 -7.463 -10.735 1.217 1.00 0.00 C ATOM 517 C GLN A 33 -7.865 -11.955 0.392 1.00 0.00 C ATOM 518 O GLN A 33 -8.305 -12.969 0.939 1.00 0.00 O ATOM 519 CB GLN A 33 -8.619 -9.729 1.298 1.00 0.00 C ATOM 520 CG GLN A 33 -8.966 -9.303 2.722 1.00 0.00 C ATOM 521 CD GLN A 33 -7.770 -8.789 3.505 1.00 0.00 C ATOM 522 OE1 GLN A 33 -6.786 -8.325 2.933 1.00 0.00 O ATOM 523 NE2 GLN A 33 -7.847 -8.870 4.824 1.00 0.00 N ATOM 0 H GLN A 33 -6.388 -9.125 0.406 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.228 -11.057 2.231 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -8.360 -8.844 0.717 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -9.503 -10.167 0.834 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.729 -8.525 2.685 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -9.401 -10.151 3.251 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -8.680 -9.261 5.263 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -7.073 -8.541 5.401 1.00 0.00 H new ATOM 532 N ASN A 34 -7.675 -11.859 -0.930 1.00 0.00 N ATOM 533 CA ASN A 34 -7.982 -12.960 -1.835 1.00 0.00 C ATOM 534 C ASN A 34 -7.192 -14.208 -1.440 1.00 0.00 C ATOM 535 O ASN A 34 -7.751 -15.304 -1.377 1.00 0.00 O ATOM 536 CB ASN A 34 -7.663 -12.568 -3.281 1.00 0.00 C ATOM 537 CG ASN A 34 -8.843 -12.769 -4.211 1.00 0.00 C ATOM 538 OD1 ASN A 34 -9.089 -13.871 -4.691 1.00 0.00 O ATOM 539 ND2 ASN A 34 -9.580 -11.701 -4.471 1.00 0.00 N ATOM 0 H ASN A 34 -7.309 -11.026 -1.392 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.047 -13.182 -1.761 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.355 -11.523 -3.311 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.819 -13.160 -3.637 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.386 -11.776 -5.091 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.342 -10.802 -4.051 1.00 0.00 H new ATOM 546 N ARG A 35 -5.894 -14.040 -1.155 1.00 0.00 N ATOM 547 CA ARG A 35 -5.061 -15.171 -0.749 1.00 0.00 C ATOM 548 C ARG A 35 -5.300 -15.524 0.718 1.00 0.00 C ATOM 549 O ARG A 35 -5.246 -16.693 1.099 1.00 0.00 O ATOM 550 CB ARG A 35 -3.575 -14.884 -1.009 1.00 0.00 C ATOM 551 CG ARG A 35 -2.939 -13.970 0.020 1.00 0.00 C ATOM 552 CD ARG A 35 -1.499 -13.640 -0.332 1.00 0.00 C ATOM 553 NE ARG A 35 -0.552 -14.515 0.367 1.00 0.00 N ATOM 554 CZ ARG A 35 0.533 -14.099 1.021 1.00 0.00 C ATOM 555 NH1 ARG A 35 0.836 -12.815 1.093 1.00 0.00 N ATOM 556 NH2 ARG A 35 1.320 -14.980 1.610 1.00 0.00 N ATOM 0 H ARG A 35 -5.407 -13.145 -1.198 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.346 -16.031 -1.355 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.030 -15.828 -1.029 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.469 -14.434 -1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.516 -13.048 0.093 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.974 -14.446 1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.357 -13.737 -1.408 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.291 -12.601 -0.075 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.737 -15.518 0.352 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.236 -12.123 0.644 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.670 -12.515 1.598 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.097 -15.974 1.564 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.151 -14.666 2.111 1.00 0.00 H new ATOM 570 N ILE A 36 -5.584 -14.509 1.529 1.00 0.00 N ATOM 571 CA ILE A 36 -5.852 -14.708 2.955 1.00 0.00 C ATOM 572 C ILE A 36 -7.109 -15.549 3.159 1.00 0.00 C ATOM 573 O ILE A 36 -7.098 -16.534 3.898 1.00 0.00 O ATOM 574 CB ILE A 36 -6.014 -13.358 3.695 1.00 0.00 C ATOM 575 CG1 ILE A 36 -4.709 -12.559 3.641 1.00 0.00 C ATOM 576 CG2 ILE A 36 -6.434 -13.583 5.142 1.00 0.00 C ATOM 577 CD1 ILE A 36 -4.889 -11.079 3.899 1.00 0.00 C ATOM 0 H ILE A 36 -5.635 -13.537 1.225 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.993 -15.234 3.372 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.796 -12.787 3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.015 -12.965 4.377 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.251 -12.695 2.661 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.542 -12.621 5.643 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -7.386 -14.114 5.166 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.675 -14.175 5.653 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.922 -10.580 3.844 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.558 -10.658 3.148 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.318 -10.932 4.890 1.00 0.00 H new ATOM 589 N ILE A 37 -8.183 -15.155 2.486 1.00 0.00 N ATOM 590 CA ILE A 37 -9.458 -15.869 2.576 1.00 0.00 C ATOM 591 C ILE A 37 -9.385 -17.227 1.869 1.00 0.00 C ATOM 592 O ILE A 37 -10.071 -18.176 2.259 1.00 0.00 O ATOM 593 CB ILE A 37 -10.615 -15.037 1.976 1.00 0.00 C ATOM 594 CG1 ILE A 37 -10.729 -13.689 2.692 1.00 0.00 C ATOM 595 CG2 ILE A 37 -11.931 -15.796 2.075 1.00 0.00 C ATOM 596 CD1 ILE A 37 -11.566 -12.676 1.943 1.00 0.00 C ATOM 0 H ILE A 37 -8.200 -14.343 1.869 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.656 -16.032 3.635 1.00 0.00 H new ATOM 0 HB ILE A 37 -10.397 -14.859 0.923 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.162 -13.847 3.680 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.729 -13.282 2.844 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.732 -15.193 1.647 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -11.852 -16.735 1.527 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.153 -16.004 3.122 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -11.603 -11.745 2.509 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.122 -12.489 0.965 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -12.577 -13.063 1.814 1.00 0.00 H new ATOM 608 N PHE A 38 -8.545 -17.316 0.832 1.00 0.00 N ATOM 609 CA PHE A 38 -8.376 -18.560 0.071 1.00 0.00 C ATOM 610 C PHE A 38 -8.115 -19.762 0.988 1.00 0.00 C ATOM 611 O PHE A 38 -8.516 -20.883 0.676 1.00 0.00 O ATOM 612 CB PHE A 38 -7.230 -18.410 -0.937 1.00 0.00 C ATOM 613 CG PHE A 38 -7.607 -18.789 -2.342 1.00 0.00 C ATOM 614 CD1 PHE A 38 -7.533 -20.106 -2.761 1.00 0.00 C ATOM 615 CD2 PHE A 38 -8.032 -17.826 -3.244 1.00 0.00 C ATOM 616 CE1 PHE A 38 -7.877 -20.457 -4.053 1.00 0.00 C ATOM 617 CE2 PHE A 38 -8.377 -18.170 -4.537 1.00 0.00 C ATOM 618 CZ PHE A 38 -8.299 -19.489 -4.943 1.00 0.00 C ATOM 0 H PHE A 38 -7.971 -16.541 0.500 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.308 -18.748 -0.462 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.884 -17.376 -0.929 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.392 -19.029 -0.616 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -7.203 -20.868 -2.071 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.094 -16.794 -2.932 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -7.816 -21.489 -4.367 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -8.707 -17.410 -5.229 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.567 -19.762 -5.953 1.00 0.00 H new ATOM 628 N ASP A 39 -7.443 -19.521 2.117 1.00 0.00 N ATOM 629 CA ASP A 39 -7.129 -20.580 3.075 1.00 0.00 C ATOM 630 C ASP A 39 -8.343 -20.979 3.940 1.00 0.00 C ATOM 631 O ASP A 39 -8.213 -21.787 4.862 1.00 0.00 O ATOM 632 CB ASP A 39 -5.966 -20.140 3.971 1.00 0.00 C ATOM 633 CG ASP A 39 -4.628 -20.662 3.491 1.00 0.00 C ATOM 634 OD1 ASP A 39 -4.089 -20.104 2.513 1.00 0.00 O ATOM 635 OD2 ASP A 39 -4.118 -21.629 4.092 1.00 0.00 O ATOM 0 H ASP A 39 -7.106 -18.598 2.389 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.845 -21.462 2.501 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.934 -19.051 4.009 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -6.144 -20.489 4.988 1.00 0.00 H new ATOM 640 N SER A 40 -9.517 -20.415 3.633 1.00 0.00 N ATOM 641 CA SER A 40 -10.751 -20.704 4.366 1.00 0.00 C ATOM 642 C SER A 40 -10.763 -20.010 5.731 1.00 0.00 C ATOM 643 O SER A 40 -10.798 -20.660 6.779 1.00 0.00 O ATOM 644 CB SER A 40 -10.934 -22.213 4.522 1.00 0.00 C ATOM 645 OG SER A 40 -12.266 -22.537 4.895 1.00 0.00 O ATOM 0 H SER A 40 -9.636 -19.747 2.871 1.00 0.00 H new ATOM 0 HA SER A 40 -11.588 -20.310 3.789 1.00 0.00 H new ATOM 0 HB2 SER A 40 -10.686 -22.710 3.584 1.00 0.00 H new ATOM 0 HB3 SER A 40 -10.242 -22.589 5.275 1.00 0.00 H new ATOM 0 HG SER A 40 -12.353 -23.509 4.986 1.00 0.00 H new ATOM 651 N VAL A 41 -10.736 -18.681 5.698 1.00 0.00 N ATOM 652 CA VAL A 41 -10.743 -17.867 6.916 1.00 0.00 C ATOM 653 C VAL A 41 -11.362 -16.492 6.658 1.00 0.00 C ATOM 654 O VAL A 41 -11.106 -15.915 5.576 1.00 0.00 O ATOM 655 CB VAL A 41 -9.320 -17.677 7.493 1.00 0.00 C ATOM 656 CG1 VAL A 41 -9.024 -18.731 8.547 1.00 0.00 C ATOM 657 CG2 VAL A 41 -8.270 -17.713 6.392 1.00 0.00 C ATOM 658 OXT VAL A 41 -12.099 -16.003 7.540 1.00 0.00 O ATOM 0 H VAL A 41 -10.709 -18.138 4.835 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.347 -18.408 7.644 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.279 -16.695 7.964 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.019 -18.580 8.940 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.747 -18.648 9.358 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -9.093 -19.723 8.100 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.280 -17.577 6.828 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -8.312 -18.675 5.881 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.465 -16.913 5.677 1.00 0.00 H new TER 668 VAL A 41