USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=7 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= -1.23 K(o=-1.2,f=-7.9!) USER MOD Single : A 5 SER OG : rot -41:sc= 0.608 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 72:sc= 0.996 USER MOD Single : A 13 HIS : no HD1:sc=-0.00717 X(o=-0.0072,f=-0.0054) USER MOD Single : A 17 THR OG1 : rot 111:sc= 1.26 USER MOD Single : A 24 THR OG1 : rot -159:sc= 0.377 USER MOD Single : A 25 GLN : amide:sc= -0.346 X(o=-0.35,f=-0.35) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.22 K(o=-1.2,f=-8.9!) USER MOD Single : A 33 GLN : amide:sc= -0.262 K(o=-0.26,f=-1) USER MOD Single : A 34 ASN : amide:sc= 0.165 X(o=0.17,f=0) USER MOD Single : A 40 SER OG : rot 41:sc= 0.357 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 1.488 35.853 -10.378 1.00 0.00 N ATOM 2 CA ASP A 2 1.117 34.530 -10.962 1.00 0.00 C ATOM 3 C ASP A 2 1.883 33.389 -10.282 1.00 0.00 C ATOM 4 O ASP A 2 2.877 33.626 -9.594 1.00 0.00 O ATOM 5 CB ASP A 2 1.425 34.558 -12.465 1.00 0.00 C ATOM 6 CG ASP A 2 0.695 35.670 -13.188 1.00 0.00 C ATOM 7 OD1 ASP A 2 0.738 36.820 -12.698 1.00 0.00 O ATOM 8 OD2 ASP A 2 0.080 35.392 -14.234 1.00 0.00 O ATOM 0 HA ASP A 2 0.054 34.350 -10.800 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.499 34.679 -12.610 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.149 33.600 -12.907 1.00 0.00 H new ATOM 15 N ASN A 3 1.413 32.156 -10.475 1.00 0.00 N ATOM 16 CA ASN A 3 2.055 30.983 -9.877 1.00 0.00 C ATOM 17 C ASN A 3 1.858 29.737 -10.746 1.00 0.00 C ATOM 18 O ASN A 3 0.724 29.340 -11.022 1.00 0.00 O ATOM 19 CB ASN A 3 1.495 30.732 -8.470 1.00 0.00 C ATOM 20 CG ASN A 3 1.903 29.380 -7.904 1.00 0.00 C ATOM 21 OD1 ASN A 3 3.042 28.948 -8.056 1.00 0.00 O ATOM 22 ND2 ASN A 3 0.971 28.698 -7.254 1.00 0.00 N ATOM 0 H ASN A 3 0.591 31.943 -11.040 1.00 0.00 H new ATOM 0 HA ASN A 3 3.124 31.185 -9.809 1.00 0.00 H new ATOM 0 HB2 ASN A 3 1.841 31.520 -7.801 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.407 30.794 -8.501 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.190 27.783 -6.861 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.035 29.088 -7.147 1.00 0.00 H new ATOM 29 N PRO A 4 2.960 29.089 -11.175 1.00 0.00 N ATOM 30 CA PRO A 4 2.897 27.874 -11.998 1.00 0.00 C ATOM 31 C PRO A 4 2.633 26.610 -11.165 1.00 0.00 C ATOM 32 O PRO A 4 3.227 25.559 -11.411 1.00 0.00 O ATOM 33 CB PRO A 4 4.288 27.831 -12.628 1.00 0.00 C ATOM 34 CG PRO A 4 5.180 28.441 -11.602 1.00 0.00 C ATOM 35 CD PRO A 4 4.355 29.480 -10.882 1.00 0.00 C ATOM 0 HA PRO A 4 2.080 27.899 -12.719 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.588 26.809 -12.858 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.318 28.390 -13.563 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.545 27.685 -10.907 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.055 28.895 -12.068 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.555 29.477 -9.810 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.573 30.485 -11.244 1.00 0.00 H new ATOM 43 N SER A 5 1.739 26.728 -10.175 1.00 0.00 N ATOM 44 CA SER A 5 1.378 25.613 -9.288 1.00 0.00 C ATOM 45 C SER A 5 2.612 24.903 -8.711 1.00 0.00 C ATOM 46 O SER A 5 2.573 23.698 -8.445 1.00 0.00 O ATOM 47 CB SER A 5 0.475 24.614 -10.031 1.00 0.00 C ATOM 48 OG SER A 5 1.231 23.635 -10.729 1.00 0.00 O ATOM 0 H SER A 5 1.246 27.596 -9.966 1.00 0.00 H new ATOM 0 HA SER A 5 0.830 26.032 -8.444 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.186 24.122 -9.318 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.160 25.152 -10.735 1.00 0.00 H new ATOM 0 HG SER A 5 2.005 24.061 -11.154 1.00 0.00 H new ATOM 54 N LEU A 6 3.700 25.655 -8.507 1.00 0.00 N ATOM 55 CA LEU A 6 4.939 25.087 -7.957 1.00 0.00 C ATOM 56 C LEU A 6 4.703 24.431 -6.595 1.00 0.00 C ATOM 57 O LEU A 6 5.082 23.280 -6.376 1.00 0.00 O ATOM 58 CB LEU A 6 6.040 26.155 -7.855 1.00 0.00 C ATOM 59 CG LEU A 6 5.624 27.474 -7.199 1.00 0.00 C ATOM 60 CD1 LEU A 6 6.145 27.553 -5.774 1.00 0.00 C ATOM 61 CD2 LEU A 6 6.130 28.655 -8.011 1.00 0.00 C ATOM 0 H LEU A 6 3.749 26.653 -8.713 1.00 0.00 H new ATOM 0 HA LEU A 6 5.272 24.313 -8.648 1.00 0.00 H new ATOM 0 HB2 LEU A 6 6.875 25.738 -7.292 1.00 0.00 H new ATOM 0 HB3 LEU A 6 6.407 26.369 -8.859 1.00 0.00 H new ATOM 0 HG LEU A 6 4.535 27.512 -7.170 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.838 28.498 -5.326 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.738 26.726 -5.191 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.233 27.491 -5.781 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.825 29.584 -7.530 1.00 0.00 H new ATOM 0 HD22 LEU A 6 7.218 28.617 -8.070 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.710 28.612 -9.016 1.00 0.00 H new ATOM 73 N SER A 7 4.062 25.165 -5.690 1.00 0.00 N ATOM 74 CA SER A 7 3.758 24.648 -4.350 1.00 0.00 C ATOM 75 C SER A 7 2.641 23.602 -4.406 1.00 0.00 C ATOM 76 O SER A 7 2.542 22.734 -3.535 1.00 0.00 O ATOM 77 CB SER A 7 3.360 25.793 -3.413 1.00 0.00 C ATOM 78 OG SER A 7 3.065 25.311 -2.111 1.00 0.00 O ATOM 0 H SER A 7 3.741 26.119 -5.855 1.00 0.00 H new ATOM 0 HA SER A 7 4.657 24.169 -3.962 1.00 0.00 H new ATOM 0 HB2 SER A 7 4.170 26.521 -3.360 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.491 26.312 -3.817 1.00 0.00 H new ATOM 0 HG SER A 7 2.816 26.062 -1.533 1.00 0.00 H new ATOM 84 N ILE A 8 1.809 23.688 -5.442 1.00 0.00 N ATOM 85 CA ILE A 8 0.702 22.754 -5.626 1.00 0.00 C ATOM 86 C ILE A 8 1.184 21.406 -6.124 1.00 0.00 C ATOM 87 O ILE A 8 0.843 20.371 -5.559 1.00 0.00 O ATOM 88 CB ILE A 8 -0.351 23.321 -6.601 1.00 0.00 C ATOM 89 CG1 ILE A 8 -0.895 24.651 -6.072 1.00 0.00 C ATOM 90 CG2 ILE A 8 -1.481 22.321 -6.820 1.00 0.00 C ATOM 91 CD1 ILE A 8 -2.056 24.504 -5.108 1.00 0.00 C ATOM 0 H ILE A 8 1.882 24.399 -6.170 1.00 0.00 H new ATOM 0 HA ILE A 8 0.241 22.616 -4.648 1.00 0.00 H new ATOM 0 HB ILE A 8 0.127 23.500 -7.564 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.089 25.189 -5.574 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.213 25.263 -6.916 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.211 22.743 -7.511 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.076 21.400 -7.238 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.965 22.105 -5.868 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.383 25.490 -4.779 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.881 23.995 -5.607 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.740 23.920 -4.244 1.00 0.00 H new ATOM 103 N ASP A 9 1.978 21.438 -7.174 1.00 0.00 N ATOM 104 CA ASP A 9 2.529 20.221 -7.779 1.00 0.00 C ATOM 105 C ASP A 9 3.035 19.241 -6.718 1.00 0.00 C ATOM 106 O ASP A 9 2.708 18.053 -6.748 1.00 0.00 O ATOM 107 CB ASP A 9 3.654 20.573 -8.760 1.00 0.00 C ATOM 108 CG ASP A 9 3.957 19.448 -9.732 1.00 0.00 C ATOM 109 OD1 ASP A 9 3.006 18.760 -10.164 1.00 0.00 O ATOM 110 OD2 ASP A 9 5.145 19.256 -10.062 1.00 0.00 O ATOM 0 H ASP A 9 2.265 22.300 -7.638 1.00 0.00 H new ATOM 0 HA ASP A 9 1.723 19.730 -8.325 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.376 21.466 -9.320 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.557 20.816 -8.199 1.00 0.00 H new ATOM 115 N LEU A 10 3.823 19.749 -5.781 1.00 0.00 N ATOM 116 CA LEU A 10 4.372 18.922 -4.702 1.00 0.00 C ATOM 117 C LEU A 10 3.303 18.577 -3.657 1.00 0.00 C ATOM 118 O LEU A 10 3.182 17.423 -3.239 1.00 0.00 O ATOM 119 CB LEU A 10 5.562 19.629 -4.036 1.00 0.00 C ATOM 120 CG LEU A 10 5.240 20.966 -3.358 1.00 0.00 C ATOM 121 CD1 LEU A 10 5.072 20.778 -1.860 1.00 0.00 C ATOM 122 CD2 LEU A 10 6.332 21.985 -3.646 1.00 0.00 C ATOM 0 H LEU A 10 4.100 20.730 -5.741 1.00 0.00 H new ATOM 0 HA LEU A 10 4.718 17.988 -5.144 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.991 18.958 -3.292 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.330 19.800 -4.791 1.00 0.00 H new ATOM 0 HG LEU A 10 4.301 21.340 -3.765 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.844 21.738 -1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.256 20.080 -1.670 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.995 20.381 -1.437 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.088 22.928 -3.157 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.284 21.615 -3.266 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.408 22.143 -4.722 1.00 0.00 H new ATOM 134 N THR A 11 2.530 19.581 -3.241 1.00 0.00 N ATOM 135 CA THR A 11 1.472 19.387 -2.244 1.00 0.00 C ATOM 136 C THR A 11 0.374 18.472 -2.774 1.00 0.00 C ATOM 137 O THR A 11 -0.028 17.525 -2.098 1.00 0.00 O ATOM 138 CB THR A 11 0.878 20.736 -1.822 1.00 0.00 C ATOM 139 OG1 THR A 11 1.903 21.648 -1.474 1.00 0.00 O ATOM 140 CG2 THR A 11 -0.055 20.639 -0.638 1.00 0.00 C ATOM 0 H THR A 11 2.616 20.540 -3.579 1.00 0.00 H new ATOM 0 HA THR A 11 1.920 18.910 -1.372 1.00 0.00 H new ATOM 0 HB THR A 11 0.311 21.080 -2.687 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.378 21.930 -2.283 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.438 21.630 -0.394 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.887 19.979 -0.883 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.486 20.238 0.219 1.00 0.00 H new ATOM 148 N PHE A 12 -0.099 18.746 -3.989 1.00 0.00 N ATOM 149 CA PHE A 12 -1.139 17.938 -4.609 1.00 0.00 C ATOM 150 C PHE A 12 -0.717 16.468 -4.703 1.00 0.00 C ATOM 151 O PHE A 12 -1.550 15.568 -4.594 1.00 0.00 O ATOM 152 CB PHE A 12 -1.454 18.492 -6.000 1.00 0.00 C ATOM 153 CG PHE A 12 -2.866 18.979 -6.149 1.00 0.00 C ATOM 154 CD1 PHE A 12 -3.347 19.994 -5.339 1.00 0.00 C ATOM 155 CD2 PHE A 12 -3.709 18.428 -7.100 1.00 0.00 C ATOM 156 CE1 PHE A 12 -4.644 20.451 -5.473 1.00 0.00 C ATOM 157 CE2 PHE A 12 -5.007 18.880 -7.239 1.00 0.00 C ATOM 158 CZ PHE A 12 -5.475 19.893 -6.424 1.00 0.00 C ATOM 0 H PHE A 12 0.225 19.525 -4.562 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.033 17.986 -3.988 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.771 19.313 -6.218 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.266 17.716 -6.742 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.701 20.434 -4.594 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.348 17.636 -7.740 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.007 21.243 -4.835 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.655 18.442 -7.984 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.489 20.248 -6.531 1.00 0.00 H new ATOM 168 N HIS A 13 0.581 16.235 -4.894 1.00 0.00 N ATOM 169 CA HIS A 13 1.119 14.874 -4.994 1.00 0.00 C ATOM 170 C HIS A 13 1.290 14.237 -3.619 1.00 0.00 C ATOM 171 O HIS A 13 1.054 13.042 -3.461 1.00 0.00 O ATOM 172 CB HIS A 13 2.457 14.891 -5.739 1.00 0.00 C ATOM 173 CG HIS A 13 2.700 13.680 -6.586 1.00 0.00 C ATOM 174 ND1 HIS A 13 2.467 13.653 -7.942 1.00 0.00 N ATOM 175 CD2 HIS A 13 3.175 12.456 -6.263 1.00 0.00 C ATOM 176 CE1 HIS A 13 2.790 12.465 -8.421 1.00 0.00 C ATOM 177 NE2 HIS A 13 3.225 11.717 -7.422 1.00 0.00 N ATOM 0 H HIS A 13 1.282 16.970 -4.983 1.00 0.00 H new ATOM 0 HA HIS A 13 0.403 14.271 -5.553 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.497 15.778 -6.372 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.264 14.981 -5.012 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.462 12.121 -5.277 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.712 12.157 -9.453 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.545 10.751 -7.498 1.00 0.00 H new ATOM 186 N LEU A 14 1.688 15.021 -2.619 1.00 0.00 N ATOM 187 CA LEU A 14 1.851 14.476 -1.273 1.00 0.00 C ATOM 188 C LEU A 14 0.487 14.318 -0.599 1.00 0.00 C ATOM 189 O LEU A 14 0.214 13.283 0.019 1.00 0.00 O ATOM 190 CB LEU A 14 2.796 15.340 -0.426 1.00 0.00 C ATOM 191 CG LEU A 14 2.274 16.726 -0.055 1.00 0.00 C ATOM 192 CD1 LEU A 14 1.485 16.677 1.244 1.00 0.00 C ATOM 193 CD2 LEU A 14 3.425 17.711 0.061 1.00 0.00 C ATOM 0 H LEU A 14 1.900 16.015 -2.711 1.00 0.00 H new ATOM 0 HA LEU A 14 2.310 13.491 -1.357 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.025 14.801 0.493 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.734 15.459 -0.969 1.00 0.00 H new ATOM 0 HG LEU A 14 1.605 17.062 -0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.123 17.676 1.488 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.637 16.002 1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.128 16.318 2.047 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.037 18.695 0.326 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.116 17.374 0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.949 17.773 -0.893 1.00 0.00 H new ATOM 205 N LEU A 15 -0.378 15.331 -0.742 1.00 0.00 N ATOM 206 CA LEU A 15 -1.723 15.281 -0.161 1.00 0.00 C ATOM 207 C LEU A 15 -2.568 14.189 -0.819 1.00 0.00 C ATOM 208 O LEU A 15 -3.461 13.627 -0.182 1.00 0.00 O ATOM 209 CB LEU A 15 -2.419 16.647 -0.267 1.00 0.00 C ATOM 210 CG LEU A 15 -2.966 17.016 -1.651 1.00 0.00 C ATOM 211 CD1 LEU A 15 -4.309 16.349 -1.896 1.00 0.00 C ATOM 212 CD2 LEU A 15 -3.096 18.523 -1.782 1.00 0.00 C ATOM 0 H LEU A 15 -0.171 16.190 -1.252 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.619 15.034 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.244 16.669 0.446 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.712 17.418 0.040 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.263 16.657 -2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.678 16.625 -2.884 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.193 15.267 -1.842 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.021 16.676 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.485 18.770 -2.770 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.778 18.897 -1.019 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.118 18.985 -1.652 1.00 0.00 H new ATOM 224 N ARG A 16 -2.264 13.864 -2.081 1.00 0.00 N ATOM 225 CA ARG A 16 -2.976 12.819 -2.796 1.00 0.00 C ATOM 226 C ARG A 16 -3.045 11.554 -1.937 1.00 0.00 C ATOM 227 O ARG A 16 -4.049 10.845 -1.925 1.00 0.00 O ATOM 228 CB ARG A 16 -2.263 12.548 -4.122 1.00 0.00 C ATOM 229 CG ARG A 16 -1.214 11.463 -4.036 1.00 0.00 C ATOM 230 CD ARG A 16 -0.547 11.245 -5.377 1.00 0.00 C ATOM 231 NE ARG A 16 -1.417 10.471 -6.253 1.00 0.00 N ATOM 232 CZ ARG A 16 -1.129 10.125 -7.501 1.00 0.00 C ATOM 233 NH1 ARG A 16 -0.032 10.568 -8.085 1.00 0.00 N ATOM 234 NH2 ARG A 16 -1.961 9.349 -8.166 1.00 0.00 N ATOM 0 H ARG A 16 -1.527 14.316 -2.622 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.997 13.138 -3.005 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.003 12.267 -4.872 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.793 13.469 -4.467 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.464 11.735 -3.293 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.674 10.534 -3.699 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.317 12.206 -5.837 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.400 10.723 -5.240 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.317 10.172 -5.878 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.604 11.182 -7.577 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.180 10.296 -9.045 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.818 9.020 -7.721 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.748 9.078 -9.126 1.00 0.00 H new ATOM 248 N THR A 17 -1.961 11.302 -1.207 1.00 0.00 N ATOM 249 CA THR A 17 -1.852 10.148 -0.317 1.00 0.00 C ATOM 250 C THR A 17 -3.010 10.070 0.685 1.00 0.00 C ATOM 251 O THR A 17 -3.513 8.985 0.962 1.00 0.00 O ATOM 252 CB THR A 17 -0.527 10.217 0.445 1.00 0.00 C ATOM 253 OG1 THR A 17 0.483 10.820 -0.345 1.00 0.00 O ATOM 254 CG2 THR A 17 -0.013 8.868 0.888 1.00 0.00 C ATOM 0 H THR A 17 -1.131 11.894 -1.216 1.00 0.00 H new ATOM 0 HA THR A 17 -1.893 9.252 -0.937 1.00 0.00 H new ATOM 0 HB THR A 17 -0.745 10.813 1.331 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.707 11.699 0.026 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.929 8.995 1.421 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.743 8.399 1.548 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.147 8.235 0.015 1.00 0.00 H new ATOM 262 N LEU A 18 -3.421 11.216 1.236 1.00 0.00 N ATOM 263 CA LEU A 18 -4.513 11.247 2.220 1.00 0.00 C ATOM 264 C LEU A 18 -5.853 10.833 1.599 1.00 0.00 C ATOM 265 O LEU A 18 -6.652 10.143 2.234 1.00 0.00 O ATOM 266 CB LEU A 18 -4.622 12.636 2.869 1.00 0.00 C ATOM 267 CG LEU A 18 -5.409 13.687 2.078 1.00 0.00 C ATOM 268 CD1 LEU A 18 -6.883 13.647 2.446 1.00 0.00 C ATOM 269 CD2 LEU A 18 -4.840 15.073 2.327 1.00 0.00 C ATOM 0 H LEU A 18 -3.019 12.129 1.021 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.273 10.519 2.995 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.088 12.522 3.848 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.615 13.016 3.038 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.315 13.456 1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.422 14.401 1.873 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.288 12.661 2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.998 13.850 3.511 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.410 15.808 1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.904 15.307 3.390 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.797 15.100 2.012 1.00 0.00 H new ATOM 281 N LEU A 19 -6.091 11.251 0.357 1.00 0.00 N ATOM 282 CA LEU A 19 -7.336 10.909 -0.335 1.00 0.00 C ATOM 283 C LEU A 19 -7.209 9.585 -1.092 1.00 0.00 C ATOM 284 O LEU A 19 -8.190 8.856 -1.256 1.00 0.00 O ATOM 285 CB LEU A 19 -7.753 12.038 -1.288 1.00 0.00 C ATOM 286 CG LEU A 19 -6.819 12.281 -2.476 1.00 0.00 C ATOM 287 CD1 LEU A 19 -7.546 12.038 -3.788 1.00 0.00 C ATOM 288 CD2 LEU A 19 -6.264 13.694 -2.434 1.00 0.00 C ATOM 0 H LEU A 19 -5.445 11.822 -0.188 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.113 10.787 0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.749 11.816 -1.672 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.831 12.962 -0.715 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.988 11.578 -2.408 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.865 12.216 -4.620 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.899 11.007 -3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.396 12.716 -3.864 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.602 13.850 -3.286 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.086 14.409 -2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.706 13.838 -1.509 1.00 0.00 H new ATOM 300 N GLU A 20 -5.997 9.277 -1.548 1.00 0.00 N ATOM 301 CA GLU A 20 -5.747 8.042 -2.285 1.00 0.00 C ATOM 302 C GLU A 20 -5.363 6.883 -1.363 1.00 0.00 C ATOM 303 O GLU A 20 -5.102 5.771 -1.830 1.00 0.00 O ATOM 304 CB GLU A 20 -4.663 8.264 -3.347 1.00 0.00 C ATOM 305 CG GLU A 20 -4.964 7.591 -4.680 1.00 0.00 C ATOM 306 CD GLU A 20 -3.815 7.695 -5.665 1.00 0.00 C ATOM 307 OE1 GLU A 20 -3.678 8.756 -6.317 1.00 0.00 O ATOM 308 OE2 GLU A 20 -3.054 6.716 -5.788 1.00 0.00 O ATOM 0 H GLU A 20 -5.174 9.865 -1.420 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.679 7.765 -2.777 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.541 9.335 -3.510 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.713 7.889 -2.967 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.194 6.540 -4.507 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.854 8.044 -5.118 1.00 0.00 H new ATOM 315 N LEU A 21 -5.351 7.127 -0.055 1.00 0.00 N ATOM 316 CA LEU A 21 -5.020 6.073 0.906 1.00 0.00 C ATOM 317 C LEU A 21 -6.081 4.975 0.860 1.00 0.00 C ATOM 318 O LEU A 21 -5.753 3.789 0.806 1.00 0.00 O ATOM 319 CB LEU A 21 -4.859 6.631 2.332 1.00 0.00 C ATOM 320 CG LEU A 21 -6.151 7.010 3.063 1.00 0.00 C ATOM 321 CD1 LEU A 21 -6.767 5.792 3.733 1.00 0.00 C ATOM 322 CD2 LEU A 21 -5.873 8.091 4.094 1.00 0.00 C ATOM 0 H LEU A 21 -5.564 8.033 0.362 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.058 5.645 0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.332 5.889 2.932 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.222 7.514 2.284 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.860 7.395 2.330 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.683 6.084 4.246 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.997 5.039 2.979 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.063 5.379 4.455 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.799 8.352 4.607 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.147 7.724 4.820 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.473 8.974 3.596 1.00 0.00 H new ATOM 334 N ALA A 22 -7.359 5.374 0.832 1.00 0.00 N ATOM 335 CA ALA A 22 -8.449 4.407 0.735 1.00 0.00 C ATOM 336 C ALA A 22 -8.253 3.549 -0.515 1.00 0.00 C ATOM 337 O ALA A 22 -8.544 2.350 -0.523 1.00 0.00 O ATOM 338 CB ALA A 22 -9.798 5.119 0.704 1.00 0.00 C ATOM 0 H ALA A 22 -7.657 6.349 0.875 1.00 0.00 H new ATOM 0 HA ALA A 22 -8.438 3.761 1.613 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.597 4.381 0.632 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.923 5.701 1.617 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.839 5.784 -0.159 1.00 0.00 H new ATOM 344 N ARG A 23 -7.709 4.181 -1.558 1.00 0.00 N ATOM 345 CA ARG A 23 -7.415 3.504 -2.813 1.00 0.00 C ATOM 346 C ARG A 23 -6.196 2.608 -2.630 1.00 0.00 C ATOM 347 O ARG A 23 -6.249 1.414 -2.928 1.00 0.00 O ATOM 348 CB ARG A 23 -7.157 4.521 -3.933 1.00 0.00 C ATOM 349 CG ARG A 23 -8.170 5.654 -3.987 1.00 0.00 C ATOM 350 CD ARG A 23 -9.298 5.349 -4.956 1.00 0.00 C ATOM 351 NE ARG A 23 -10.476 4.814 -4.268 1.00 0.00 N ATOM 352 CZ ARG A 23 -11.723 4.943 -4.706 1.00 0.00 C ATOM 353 NH1 ARG A 23 -11.975 5.576 -5.836 1.00 0.00 N ATOM 354 NH2 ARG A 23 -12.720 4.433 -4.010 1.00 0.00 N ATOM 0 H ARG A 23 -7.463 5.171 -1.552 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.275 2.898 -3.096 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.161 4.944 -3.803 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.159 4.000 -4.890 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.580 5.824 -2.992 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.671 6.575 -4.287 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.572 6.257 -5.493 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.954 4.631 -5.700 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.328 4.309 -3.394 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.209 5.971 -6.381 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.936 5.670 -6.164 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.533 3.940 -3.137 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.678 4.531 -4.345 1.00 0.00 H new ATOM 368 N THR A 24 -5.101 3.185 -2.117 1.00 0.00 N ATOM 369 CA THR A 24 -3.883 2.412 -1.875 1.00 0.00 C ATOM 370 C THR A 24 -4.206 1.194 -1.023 1.00 0.00 C ATOM 371 O THR A 24 -3.796 0.079 -1.345 1.00 0.00 O ATOM 372 CB THR A 24 -2.791 3.269 -1.209 1.00 0.00 C ATOM 373 OG1 THR A 24 -1.500 2.795 -1.567 1.00 0.00 O ATOM 374 CG2 THR A 24 -2.840 3.289 0.305 1.00 0.00 C ATOM 0 H THR A 24 -5.036 4.171 -1.866 1.00 0.00 H new ATOM 0 HA THR A 24 -3.492 2.081 -2.837 1.00 0.00 H new ATOM 0 HB THR A 24 -2.983 4.279 -1.572 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.844 3.105 -0.909 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.035 3.917 0.687 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.799 3.690 0.633 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.721 2.275 0.686 1.00 0.00 H new ATOM 382 N GLN A 25 -4.968 1.407 0.052 1.00 0.00 N ATOM 383 CA GLN A 25 -5.368 0.318 0.929 1.00 0.00 C ATOM 384 C GLN A 25 -6.121 -0.736 0.128 1.00 0.00 C ATOM 385 O GLN A 25 -5.746 -1.908 0.119 1.00 0.00 O ATOM 386 CB GLN A 25 -6.241 0.843 2.077 1.00 0.00 C ATOM 387 CG GLN A 25 -5.865 0.281 3.442 1.00 0.00 C ATOM 388 CD GLN A 25 -4.420 0.553 3.816 1.00 0.00 C ATOM 389 OE1 GLN A 25 -3.981 1.699 3.849 1.00 0.00 O ATOM 390 NE2 GLN A 25 -3.668 -0.502 4.094 1.00 0.00 N ATOM 0 H GLN A 25 -5.317 2.324 0.331 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.475 -0.134 1.361 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.167 1.930 2.109 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -7.283 0.600 1.869 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.518 0.713 4.200 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.040 -0.795 3.447 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.070 -1.439 4.056 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.688 -0.377 4.346 1.00 0.00 H new ATOM 399 N SER A 26 -7.170 -0.299 -0.561 1.00 0.00 N ATOM 400 CA SER A 26 -7.984 -1.191 -1.390 1.00 0.00 C ATOM 401 C SER A 26 -7.151 -1.886 -2.469 1.00 0.00 C ATOM 402 O SER A 26 -7.300 -3.089 -2.694 1.00 0.00 O ATOM 403 CB SER A 26 -9.124 -0.412 -2.046 1.00 0.00 C ATOM 404 OG SER A 26 -10.208 -1.269 -2.369 1.00 0.00 O ATOM 0 H SER A 26 -7.480 0.673 -0.564 1.00 0.00 H new ATOM 0 HA SER A 26 -8.393 -1.959 -0.733 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.466 0.374 -1.373 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.761 0.077 -2.950 1.00 0.00 H new ATOM 0 HG SER A 26 -10.925 -0.747 -2.786 1.00 0.00 H new ATOM 410 N GLN A 27 -6.282 -1.124 -3.144 1.00 0.00 N ATOM 411 CA GLN A 27 -5.441 -1.670 -4.214 1.00 0.00 C ATOM 412 C GLN A 27 -4.632 -2.883 -3.751 1.00 0.00 C ATOM 413 O GLN A 27 -4.527 -3.873 -4.476 1.00 0.00 O ATOM 414 CB GLN A 27 -4.510 -0.591 -4.774 1.00 0.00 C ATOM 415 CG GLN A 27 -4.070 -0.858 -6.210 1.00 0.00 C ATOM 416 CD GLN A 27 -5.241 -1.090 -7.151 1.00 0.00 C ATOM 417 OE1 GLN A 27 -5.626 -2.230 -7.415 1.00 0.00 O ATOM 418 NE2 GLN A 27 -5.816 -0.011 -7.660 1.00 0.00 N ATOM 0 H GLN A 27 -6.143 -0.129 -2.968 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.110 -2.007 -5.006 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.016 0.374 -4.730 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.627 -0.517 -4.139 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.483 -0.012 -6.569 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.416 -1.730 -6.229 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.467 0.916 -7.416 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.608 -0.107 -8.296 1.00 0.00 H new ATOM 427 N ARG A 28 -4.073 -2.812 -2.549 1.00 0.00 N ATOM 428 CA ARG A 28 -3.289 -3.927 -2.013 1.00 0.00 C ATOM 429 C ARG A 28 -4.185 -4.941 -1.296 1.00 0.00 C ATOM 430 O ARG A 28 -3.943 -6.148 -1.369 1.00 0.00 O ATOM 431 CB ARG A 28 -2.169 -3.431 -1.093 1.00 0.00 C ATOM 432 CG ARG A 28 -2.628 -2.470 -0.016 1.00 0.00 C ATOM 433 CD ARG A 28 -1.452 -1.904 0.770 1.00 0.00 C ATOM 434 NE ARG A 28 -0.357 -1.467 -0.109 1.00 0.00 N ATOM 435 CZ ARG A 28 -0.271 -0.262 -0.671 1.00 0.00 C ATOM 436 NH1 ARG A 28 -1.222 0.630 -0.487 1.00 0.00 N ATOM 437 NH2 ARG A 28 0.766 0.038 -1.428 1.00 0.00 N ATOM 0 H ARG A 28 -4.144 -2.005 -1.930 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.822 -4.435 -2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.696 -4.291 -0.619 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.406 -2.942 -1.699 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.189 -1.654 -0.471 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.308 -2.983 0.664 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.791 -1.061 1.372 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.081 -2.661 1.461 1.00 0.00 H new ATOM 0 HE ARG A 28 0.390 -2.134 -0.302 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.032 0.401 0.089 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.149 1.550 -0.921 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.501 -0.652 -1.583 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.833 0.960 -1.859 1.00 0.00 H new ATOM 451 N GLU A 29 -5.233 -4.451 -0.628 1.00 0.00 N ATOM 452 CA GLU A 29 -6.174 -5.307 0.075 1.00 0.00 C ATOM 453 C GLU A 29 -6.713 -6.403 -0.843 1.00 0.00 C ATOM 454 O GLU A 29 -6.665 -7.587 -0.507 1.00 0.00 O ATOM 455 CB GLU A 29 -7.318 -4.450 0.609 1.00 0.00 C ATOM 456 CG GLU A 29 -7.485 -4.526 2.114 1.00 0.00 C ATOM 457 CD GLU A 29 -8.845 -4.048 2.580 1.00 0.00 C ATOM 458 OE1 GLU A 29 -9.009 -2.823 2.762 1.00 0.00 O ATOM 459 OE2 GLU A 29 -9.743 -4.897 2.758 1.00 0.00 O ATOM 0 H GLU A 29 -5.446 -3.456 -0.563 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.661 -5.796 0.903 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.147 -3.412 0.323 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.247 -4.763 0.133 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.336 -5.555 2.440 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.711 -3.925 2.591 1.00 0.00 H new ATOM 466 N ARG A 30 -7.214 -5.994 -2.007 1.00 0.00 N ATOM 467 CA ARG A 30 -7.761 -6.926 -2.998 1.00 0.00 C ATOM 468 C ARG A 30 -6.781 -8.064 -3.310 1.00 0.00 C ATOM 469 O ARG A 30 -7.193 -9.205 -3.537 1.00 0.00 O ATOM 470 CB ARG A 30 -8.122 -6.176 -4.285 1.00 0.00 C ATOM 471 CG ARG A 30 -6.963 -5.379 -4.858 1.00 0.00 C ATOM 472 CD ARG A 30 -7.320 -4.720 -6.180 1.00 0.00 C ATOM 473 NE ARG A 30 -7.254 -5.671 -7.293 1.00 0.00 N ATOM 474 CZ ARG A 30 -6.631 -5.450 -8.449 1.00 0.00 C ATOM 475 NH1 ARG A 30 -6.009 -4.307 -8.688 1.00 0.00 N ATOM 476 NH2 ARG A 30 -6.634 -6.385 -9.378 1.00 0.00 N ATOM 0 H ARG A 30 -7.253 -5.015 -2.291 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.661 -7.370 -2.572 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.466 -6.892 -5.031 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.954 -5.501 -4.084 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.661 -4.614 -4.142 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.107 -6.038 -5.002 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.324 -4.301 -6.118 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.639 -3.890 -6.369 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.720 -6.570 -7.173 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.000 -3.573 -7.979 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.538 -4.160 -9.581 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.111 -7.270 -9.209 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.159 -6.223 -10.266 1.00 0.00 H new ATOM 490 N ALA A 31 -5.486 -7.746 -3.307 1.00 0.00 N ATOM 491 CA ALA A 31 -4.445 -8.734 -3.575 1.00 0.00 C ATOM 492 C ALA A 31 -4.208 -9.613 -2.350 1.00 0.00 C ATOM 493 O ALA A 31 -4.086 -10.836 -2.462 1.00 0.00 O ATOM 494 CB ALA A 31 -3.156 -8.042 -4.004 1.00 0.00 C ATOM 0 H ALA A 31 -5.134 -6.807 -3.121 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.778 -9.376 -4.391 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -2.389 -8.791 -4.200 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.338 -7.463 -4.909 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.818 -7.377 -3.209 1.00 0.00 H new ATOM 500 N GLU A 32 -4.168 -8.982 -1.180 1.00 0.00 N ATOM 501 CA GLU A 32 -3.969 -9.698 0.080 1.00 0.00 C ATOM 502 C GLU A 32 -5.187 -10.545 0.398 1.00 0.00 C ATOM 503 O GLU A 32 -5.078 -11.751 0.613 1.00 0.00 O ATOM 504 CB GLU A 32 -3.720 -8.713 1.225 1.00 0.00 C ATOM 505 CG GLU A 32 -2.417 -8.954 1.980 1.00 0.00 C ATOM 506 CD GLU A 32 -1.188 -8.848 1.100 1.00 0.00 C ATOM 507 OE1 GLU A 32 -0.904 -7.741 0.601 1.00 0.00 O ATOM 508 OE2 GLU A 32 -0.504 -9.875 0.917 1.00 0.00 O ATOM 0 H GLU A 32 -4.271 -7.973 -1.076 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.097 -10.343 -0.028 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.713 -7.700 0.823 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.551 -8.772 1.928 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.337 -8.232 2.793 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.446 -9.944 2.435 1.00 0.00 H new ATOM 515 N GLN A 33 -6.352 -9.911 0.406 1.00 0.00 N ATOM 516 CA GLN A 33 -7.598 -10.616 0.681 1.00 0.00 C ATOM 517 C GLN A 33 -7.719 -11.843 -0.217 1.00 0.00 C ATOM 518 O GLN A 33 -8.171 -12.902 0.222 1.00 0.00 O ATOM 519 CB GLN A 33 -8.798 -9.680 0.485 1.00 0.00 C ATOM 520 CG GLN A 33 -9.476 -9.258 1.786 1.00 0.00 C ATOM 521 CD GLN A 33 -8.491 -8.919 2.893 1.00 0.00 C ATOM 522 OE1 GLN A 33 -7.439 -8.332 2.652 1.00 0.00 O ATOM 523 NE2 GLN A 33 -8.830 -9.289 4.119 1.00 0.00 N ATOM 0 H GLN A 33 -6.461 -8.913 0.226 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.590 -10.948 1.719 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -8.467 -8.788 -0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -9.532 -10.175 -0.151 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.109 -8.391 1.594 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.130 -10.062 2.124 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.712 -9.775 4.279 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -8.209 -9.088 4.903 1.00 0.00 H new ATOM 532 N ASN A 34 -7.276 -11.704 -1.469 1.00 0.00 N ATOM 533 CA ASN A 34 -7.302 -12.807 -2.416 1.00 0.00 C ATOM 534 C ASN A 34 -6.479 -13.984 -1.888 1.00 0.00 C ATOM 535 O ASN A 34 -6.929 -15.128 -1.930 1.00 0.00 O ATOM 536 CB ASN A 34 -6.764 -12.349 -3.773 1.00 0.00 C ATOM 537 CG ASN A 34 -7.767 -12.544 -4.889 1.00 0.00 C ATOM 538 OD1 ASN A 34 -7.899 -13.633 -5.439 1.00 0.00 O ATOM 539 ND2 ASN A 34 -8.486 -11.484 -5.229 1.00 0.00 N ATOM 0 H ASN A 34 -6.896 -10.835 -1.845 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.334 -13.135 -2.540 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.490 -11.296 -3.715 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.854 -12.903 -4.005 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.180 -11.556 -5.973 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.345 -10.596 -4.747 1.00 0.00 H new ATOM 546 N ARG A 35 -5.277 -13.695 -1.376 1.00 0.00 N ATOM 547 CA ARG A 35 -4.412 -14.740 -0.829 1.00 0.00 C ATOM 548 C ARG A 35 -4.810 -15.103 0.604 1.00 0.00 C ATOM 549 O ARG A 35 -4.654 -16.247 1.026 1.00 0.00 O ATOM 550 CB ARG A 35 -2.939 -14.314 -0.891 1.00 0.00 C ATOM 551 CG ARG A 35 -2.548 -13.304 0.174 1.00 0.00 C ATOM 552 CD ARG A 35 -1.123 -12.810 -0.014 1.00 0.00 C ATOM 553 NE ARG A 35 -0.166 -13.601 0.769 1.00 0.00 N ATOM 554 CZ ARG A 35 0.729 -13.098 1.619 1.00 0.00 C ATOM 555 NH1 ARG A 35 0.817 -11.796 1.838 1.00 0.00 N ATOM 556 NH2 ARG A 35 1.546 -13.913 2.262 1.00 0.00 N ATOM 0 H ARG A 35 -4.886 -12.754 -1.330 1.00 0.00 H new ATOM 0 HA ARG A 35 -4.540 -15.631 -1.444 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.310 -15.198 -0.788 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.734 -13.890 -1.874 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.234 -12.457 0.141 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.648 -13.758 1.160 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.857 -12.859 -1.070 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.059 -11.763 0.283 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.188 -14.614 0.654 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.192 -11.154 1.352 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.510 -11.435 2.493 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.489 -14.919 2.106 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.234 -13.536 2.914 1.00 0.00 H new ATOM 570 N ILE A 36 -5.332 -14.124 1.340 1.00 0.00 N ATOM 571 CA ILE A 36 -5.760 -14.339 2.723 1.00 0.00 C ATOM 572 C ILE A 36 -6.982 -15.252 2.785 1.00 0.00 C ATOM 573 O ILE A 36 -7.040 -16.169 3.603 1.00 0.00 O ATOM 574 CB ILE A 36 -6.075 -12.999 3.432 1.00 0.00 C ATOM 575 CG1 ILE A 36 -4.805 -12.149 3.562 1.00 0.00 C ATOM 576 CG2 ILE A 36 -6.698 -13.242 4.801 1.00 0.00 C ATOM 577 CD1 ILE A 36 -3.844 -12.638 4.626 1.00 0.00 C ATOM 0 H ILE A 36 -5.470 -13.172 1.002 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.932 -14.821 3.243 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.796 -12.454 2.823 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.290 -12.133 2.601 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.089 -11.121 3.788 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.910 -12.286 5.279 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -7.625 -13.803 4.684 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.005 -13.811 5.420 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.972 -11.985 4.656 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.340 -12.627 5.597 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.528 -13.655 4.392 1.00 0.00 H new ATOM 589 N ILE A 37 -7.949 -14.996 1.909 1.00 0.00 N ATOM 590 CA ILE A 37 -9.173 -15.797 1.849 1.00 0.00 C ATOM 591 C ILE A 37 -8.924 -17.150 1.171 1.00 0.00 C ATOM 592 O ILE A 37 -9.544 -18.154 1.528 1.00 0.00 O ATOM 593 CB ILE A 37 -10.300 -15.049 1.100 1.00 0.00 C ATOM 594 CG1 ILE A 37 -10.629 -13.732 1.809 1.00 0.00 C ATOM 595 CG2 ILE A 37 -11.546 -15.919 0.995 1.00 0.00 C ATOM 596 CD1 ILE A 37 -11.566 -12.840 1.024 1.00 0.00 C ATOM 0 H ILE A 37 -7.911 -14.238 1.228 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.486 -15.970 2.879 1.00 0.00 H new ATOM 0 HB ILE A 37 -9.951 -14.825 0.092 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.077 -13.953 2.778 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.702 -13.191 2.002 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.327 -15.374 0.465 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -11.307 -16.832 0.450 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.897 -16.174 1.995 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -11.755 -11.926 1.587 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.112 -12.589 0.066 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -12.508 -13.362 0.854 1.00 0.00 H new ATOM 608 N PHE A 38 -8.011 -17.171 0.195 1.00 0.00 N ATOM 609 CA PHE A 38 -7.677 -18.401 -0.534 1.00 0.00 C ATOM 610 C PHE A 38 -7.357 -19.565 0.413 1.00 0.00 C ATOM 611 O PHE A 38 -7.611 -20.724 0.085 1.00 0.00 O ATOM 612 CB PHE A 38 -6.488 -18.155 -1.471 1.00 0.00 C ATOM 613 CG PHE A 38 -6.743 -18.566 -2.895 1.00 0.00 C ATOM 614 CD1 PHE A 38 -6.703 -19.901 -3.262 1.00 0.00 C ATOM 615 CD2 PHE A 38 -7.018 -17.617 -3.867 1.00 0.00 C ATOM 616 CE1 PHE A 38 -6.934 -20.284 -4.570 1.00 0.00 C ATOM 617 CE2 PHE A 38 -7.248 -17.993 -5.177 1.00 0.00 C ATOM 618 CZ PHE A 38 -7.207 -19.328 -5.529 1.00 0.00 C ATOM 0 H PHE A 38 -7.489 -16.349 -0.110 1.00 0.00 H new ATOM 0 HA PHE A 38 -8.555 -18.679 -1.117 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.233 -17.096 -1.448 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.622 -18.700 -1.095 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.489 -20.652 -2.517 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.053 -16.572 -3.598 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.901 -21.329 -4.842 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -7.460 -17.243 -5.925 1.00 0.00 H new ATOM 0 HZ PHE A 38 -7.388 -19.624 -6.552 1.00 0.00 H new ATOM 628 N ASP A 39 -6.794 -19.250 1.581 1.00 0.00 N ATOM 629 CA ASP A 39 -6.429 -20.266 2.570 1.00 0.00 C ATOM 630 C ASP A 39 -7.635 -20.774 3.388 1.00 0.00 C ATOM 631 O ASP A 39 -7.460 -21.460 4.400 1.00 0.00 O ATOM 632 CB ASP A 39 -5.362 -19.701 3.514 1.00 0.00 C ATOM 633 CG ASP A 39 -3.981 -20.256 3.234 1.00 0.00 C ATOM 634 OD1 ASP A 39 -3.355 -19.820 2.245 1.00 0.00 O ATOM 635 OD2 ASP A 39 -3.521 -21.121 4.007 1.00 0.00 O ATOM 0 H ASP A 39 -6.580 -18.294 1.866 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.038 -21.122 2.021 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.339 -18.615 3.421 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.638 -19.927 4.544 1.00 0.00 H new ATOM 640 N SER A 40 -8.856 -20.441 2.963 1.00 0.00 N ATOM 641 CA SER A 40 -10.055 -20.871 3.673 1.00 0.00 C ATOM 642 C SER A 40 -11.288 -20.810 2.769 1.00 0.00 C ATOM 643 O SER A 40 -12.236 -20.067 3.036 1.00 0.00 O ATOM 644 CB SER A 40 -10.257 -20.003 4.913 1.00 0.00 C ATOM 645 OG SER A 40 -9.740 -20.641 6.070 1.00 0.00 O ATOM 0 H SER A 40 -9.037 -19.877 2.133 1.00 0.00 H new ATOM 0 HA SER A 40 -9.922 -21.909 3.978 1.00 0.00 H new ATOM 0 HB2 SER A 40 -9.763 -19.041 4.772 1.00 0.00 H new ATOM 0 HB3 SER A 40 -11.319 -19.799 5.050 1.00 0.00 H new ATOM 0 HG SER A 40 -8.886 -21.070 5.853 1.00 0.00 H new ATOM 651 N VAL A 41 -11.262 -21.597 1.696 1.00 0.00 N ATOM 652 CA VAL A 41 -12.371 -21.644 0.741 1.00 0.00 C ATOM 653 C VAL A 41 -13.136 -22.968 0.839 1.00 0.00 C ATOM 654 O VAL A 41 -14.360 -22.925 1.088 1.00 0.00 O ATOM 655 CB VAL A 41 -11.878 -21.451 -0.710 1.00 0.00 C ATOM 656 CG1 VAL A 41 -13.054 -21.241 -1.652 1.00 0.00 C ATOM 657 CG2 VAL A 41 -10.905 -20.284 -0.803 1.00 0.00 C ATOM 658 OXT VAL A 41 -12.508 -24.035 0.660 1.00 0.00 O ATOM 0 H VAL A 41 -10.483 -22.213 1.464 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.041 -20.824 1.000 1.00 0.00 H new ATOM 0 HB VAL A 41 -11.352 -22.357 -1.011 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.686 -21.107 -2.669 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -13.710 -22.111 -1.615 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -13.610 -20.354 -1.348 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -10.572 -20.169 -1.835 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -11.401 -19.370 -0.478 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.044 -20.477 -0.164 1.00 0.00 H new TER 668 VAL A 41