USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 371 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 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 69:sc= 0.0199 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0186 USER MOD Single : A 39 HIS : no HD1:sc= -0.739 K(o=-0.74,f=-1.4!) USER MOD Single : A 41 GLN : amide:sc= -1.6! C(o=-1.6!,f=-4.7!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.035) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 6.495 3.572 6.627 1.00 0.00 N ATOM 2 CA ARG A 1 6.749 4.933 6.074 1.00 0.00 C ATOM 3 C ARG A 1 7.245 4.809 4.637 1.00 0.00 C ATOM 4 O ARG A 1 6.663 5.388 3.719 1.00 0.00 O ATOM 5 CB ARG A 1 7.802 5.639 6.931 1.00 0.00 C ATOM 6 CG ARG A 1 7.960 7.086 6.458 1.00 0.00 C ATOM 7 CD ARG A 1 9.054 7.774 7.277 1.00 0.00 C ATOM 8 NE ARG A 1 9.134 9.194 6.922 1.00 0.00 N ATOM 9 CZ ARG A 1 9.776 9.651 5.836 1.00 0.00 C ATOM 10 NH1 ARG A 1 10.388 8.850 4.997 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.792 10.935 5.607 1.00 0.00 N ATOM 0 H1 ARG A 1 6.157 3.653 7.607 1.00 0.00 H new ATOM 0 H2 ARG A 1 5.775 3.092 6.051 1.00 0.00 H new ATOM 0 H3 ARG A 1 7.376 3.020 6.610 1.00 0.00 H new ATOM 0 HA ARG A 1 5.828 5.515 6.086 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.506 5.619 7.980 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.755 5.116 6.859 1.00 0.00 H new ATOM 0 HG2 ARG A 1 8.216 7.108 5.399 1.00 0.00 H new ATOM 0 HG3 ARG A 1 7.017 7.621 6.569 1.00 0.00 H new ATOM 0 HD2 ARG A 1 8.842 7.669 8.341 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.014 7.291 7.094 1.00 0.00 H new ATOM 0 HE ARG A 1 8.677 9.871 7.533 1.00 0.00 H new ATOM 0 HH11 ARG A 1 10.386 7.843 5.160 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.866 9.234 4.182 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.321 11.573 6.249 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.275 11.301 4.786 1.00 0.00 H new ATOM 25 N SER A 2 8.322 4.054 4.450 1.00 0.00 N ATOM 26 CA SER A 2 8.882 3.857 3.115 1.00 0.00 C ATOM 27 C SER A 2 7.846 3.280 2.149 1.00 0.00 C ATOM 28 O SER A 2 7.887 3.564 0.952 1.00 0.00 O ATOM 29 CB SER A 2 10.083 2.913 3.194 1.00 0.00 C ATOM 30 OG SER A 2 11.023 3.431 4.126 1.00 0.00 O ATOM 0 H SER A 2 8.822 3.572 5.197 1.00 0.00 H new ATOM 0 HA SER A 2 9.194 4.831 2.737 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.759 1.918 3.500 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.545 2.810 2.212 1.00 0.00 H new ATOM 0 HG SER A 2 11.794 2.829 4.182 1.00 0.00 H new ATOM 36 N LEU A 3 6.922 2.472 2.662 1.00 0.00 N ATOM 37 CA LEU A 3 5.888 1.878 1.823 1.00 0.00 C ATOM 38 C LEU A 3 5.094 2.960 1.097 1.00 0.00 C ATOM 39 O LEU A 3 4.746 2.806 -0.074 1.00 0.00 O ATOM 40 CB LEU A 3 4.942 1.034 2.682 1.00 0.00 C ATOM 41 CG LEU A 3 3.945 0.297 1.786 1.00 0.00 C ATOM 42 CD1 LEU A 3 4.668 -0.808 1.015 1.00 0.00 C ATOM 43 CD2 LEU A 3 2.847 -0.324 2.653 1.00 0.00 C ATOM 0 H LEU A 3 6.869 2.215 3.648 1.00 0.00 H new ATOM 0 HA LEU A 3 6.370 1.242 1.080 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.514 0.317 3.271 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.409 1.673 3.386 1.00 0.00 H new ATOM 0 HG LEU A 3 3.502 1.000 1.081 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.956 -1.332 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.452 -0.368 0.399 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.112 -1.512 1.719 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.135 -0.850 2.017 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.293 -1.027 3.357 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.330 0.462 3.204 1.00 0.00 H new ATOM 55 N LEU A 4 4.808 4.055 1.795 1.00 0.00 N ATOM 56 CA LEU A 4 4.058 5.156 1.199 1.00 0.00 C ATOM 57 C LEU A 4 4.811 5.720 -0.004 1.00 0.00 C ATOM 58 O LEU A 4 4.209 6.040 -1.028 1.00 0.00 O ATOM 59 CB LEU A 4 3.848 6.261 2.246 1.00 0.00 C ATOM 60 CG LEU A 4 2.553 7.057 2.001 1.00 0.00 C ATOM 61 CD1 LEU A 4 2.508 7.629 0.580 1.00 0.00 C ATOM 62 CD2 LEU A 4 1.337 6.155 2.227 1.00 0.00 C ATOM 0 H LEU A 4 5.082 4.203 2.766 1.00 0.00 H new ATOM 0 HA LEU A 4 3.090 4.784 0.863 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.816 5.815 3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.699 6.942 2.229 1.00 0.00 H new ATOM 0 HG LEU A 4 2.533 7.889 2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.581 8.185 0.441 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.357 8.296 0.429 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.554 6.814 -0.142 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.424 6.724 2.052 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.376 5.312 1.538 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.343 5.786 3.253 1.00 0.00 H new ATOM 74 N GLU A 5 6.129 5.839 0.126 1.00 0.00 N ATOM 75 CA GLU A 5 6.952 6.356 -0.964 1.00 0.00 C ATOM 76 C GLU A 5 6.906 5.427 -2.177 1.00 0.00 C ATOM 77 O GLU A 5 6.911 5.888 -3.319 1.00 0.00 O ATOM 78 CB GLU A 5 8.400 6.508 -0.495 1.00 0.00 C ATOM 79 CG GLU A 5 8.468 7.549 0.630 1.00 0.00 C ATOM 80 CD GLU A 5 9.910 7.804 1.082 1.00 0.00 C ATOM 81 OE1 GLU A 5 10.800 7.065 0.686 1.00 0.00 O ATOM 82 OE2 GLU A 5 10.104 8.749 1.829 1.00 0.00 O ATOM 0 H GLU A 5 6.647 5.587 0.968 1.00 0.00 H new ATOM 0 HA GLU A 5 6.554 7.328 -1.256 1.00 0.00 H new ATOM 0 HB2 GLU A 5 8.781 5.550 -0.142 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.033 6.815 -1.328 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.024 8.484 0.288 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.876 7.206 1.479 1.00 0.00 H new ATOM 89 N GLY A 6 6.862 4.122 -1.926 1.00 0.00 N ATOM 90 CA GLY A 6 6.829 3.145 -3.009 1.00 0.00 C ATOM 91 C GLY A 6 8.229 2.629 -3.333 1.00 0.00 C ATOM 92 O GLY A 6 8.410 1.448 -3.631 1.00 0.00 O ATOM 0 H GLY A 6 6.848 3.719 -0.989 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.187 2.310 -2.729 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.392 3.599 -3.898 1.00 0.00 H new ATOM 96 N GLU A 7 9.216 3.519 -3.272 1.00 0.00 N ATOM 97 CA GLU A 7 10.595 3.135 -3.551 1.00 0.00 C ATOM 98 C GLU A 7 11.067 2.070 -2.566 1.00 0.00 C ATOM 99 O GLU A 7 10.713 2.102 -1.387 1.00 0.00 O ATOM 100 CB GLU A 7 11.508 4.359 -3.457 1.00 0.00 C ATOM 101 CG GLU A 7 11.101 5.386 -4.522 1.00 0.00 C ATOM 102 CD GLU A 7 12.038 6.599 -4.529 1.00 0.00 C ATOM 103 OE1 GLU A 7 12.842 6.738 -3.618 1.00 0.00 O ATOM 104 OE2 GLU A 7 11.934 7.381 -5.459 1.00 0.00 O ATOM 0 H GLU A 7 9.088 4.503 -3.034 1.00 0.00 H new ATOM 0 HA GLU A 7 10.639 2.725 -4.560 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.438 4.802 -2.464 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.547 4.063 -3.601 1.00 0.00 H new ATOM 0 HG2 GLU A 7 11.110 4.914 -5.504 1.00 0.00 H new ATOM 0 HG3 GLU A 7 10.079 5.717 -4.336 1.00 0.00 H new ATOM 111 N ILE A 8 11.866 1.129 -3.056 1.00 0.00 N ATOM 112 CA ILE A 8 12.387 0.065 -2.206 1.00 0.00 C ATOM 113 C ILE A 8 13.768 0.441 -1.662 1.00 0.00 C ATOM 114 O ILE A 8 14.479 1.227 -2.292 1.00 0.00 O ATOM 115 CB ILE A 8 12.483 -1.242 -2.999 1.00 0.00 C ATOM 116 CG1 ILE A 8 13.378 -1.038 -4.225 1.00 0.00 C ATOM 117 CG2 ILE A 8 11.085 -1.662 -3.454 1.00 0.00 C ATOM 118 CD1 ILE A 8 13.700 -2.394 -4.857 1.00 0.00 C ATOM 0 H ILE A 8 12.165 1.081 -4.030 1.00 0.00 H new ATOM 0 HA ILE A 8 11.704 -0.072 -1.368 1.00 0.00 H new ATOM 0 HB ILE A 8 12.911 -2.019 -2.366 1.00 0.00 H new ATOM 0 HG12 ILE A 8 12.877 -0.397 -4.951 1.00 0.00 H new ATOM 0 HG13 ILE A 8 14.299 -0.533 -3.935 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.150 -2.592 -4.019 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.448 -1.811 -2.582 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.659 -0.883 -4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 8 14.337 -2.247 -5.729 1.00 0.00 H new ATOM 0 HD12 ILE A 8 14.218 -3.020 -4.131 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.774 -2.882 -5.162 1.00 0.00 H new ATOM 130 N PRO A 9 14.168 -0.087 -0.523 1.00 0.00 N ATOM 131 CA PRO A 9 15.500 0.242 0.062 1.00 0.00 C ATOM 132 C PRO A 9 16.617 -0.616 -0.527 1.00 0.00 C ATOM 133 O PRO A 9 17.084 -1.568 0.100 1.00 0.00 O ATOM 134 CB PRO A 9 15.310 -0.044 1.552 1.00 0.00 C ATOM 135 CG PRO A 9 14.298 -1.138 1.614 1.00 0.00 C ATOM 136 CD PRO A 9 13.440 -1.033 0.349 1.00 0.00 C ATOM 0 HA PRO A 9 15.802 1.268 -0.146 1.00 0.00 H new ATOM 0 HB2 PRO A 9 16.248 -0.348 2.017 1.00 0.00 H new ATOM 0 HB3 PRO A 9 14.964 0.843 2.082 1.00 0.00 H new ATOM 0 HG2 PRO A 9 14.786 -2.111 1.668 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.681 -1.041 2.507 1.00 0.00 H new ATOM 0 HD2 PRO A 9 13.323 -2.004 -0.132 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.439 -0.669 0.579 1.00 0.00 H new ATOM 144 N PHE A 10 17.040 -0.273 -1.742 1.00 0.00 N ATOM 145 CA PHE A 10 18.121 -0.997 -2.415 1.00 0.00 C ATOM 146 C PHE A 10 19.419 -0.175 -2.420 1.00 0.00 C ATOM 147 O PHE A 10 20.447 -0.672 -1.957 1.00 0.00 O ATOM 148 CB PHE A 10 17.702 -1.375 -3.850 1.00 0.00 C ATOM 149 CG PHE A 10 17.921 -2.833 -4.190 1.00 0.00 C ATOM 150 CD1 PHE A 10 19.142 -3.250 -4.735 1.00 0.00 C ATOM 151 CD2 PHE A 10 16.904 -3.766 -3.960 1.00 0.00 C ATOM 152 CE1 PHE A 10 19.344 -4.599 -5.050 1.00 0.00 C ATOM 153 CE2 PHE A 10 17.106 -5.116 -4.274 1.00 0.00 C ATOM 154 CZ PHE A 10 18.326 -5.531 -4.819 1.00 0.00 C ATOM 0 H PHE A 10 16.652 0.501 -2.282 1.00 0.00 H new ATOM 0 HA PHE A 10 18.314 -1.915 -1.860 1.00 0.00 H new ATOM 0 HB2 PHE A 10 16.647 -1.135 -3.985 1.00 0.00 H new ATOM 0 HB3 PHE A 10 18.261 -0.760 -4.555 1.00 0.00 H new ATOM 0 HD1 PHE A 10 19.928 -2.531 -4.912 1.00 0.00 H new ATOM 0 HD2 PHE A 10 15.962 -3.445 -3.540 1.00 0.00 H new ATOM 0 HE1 PHE A 10 20.285 -4.920 -5.471 1.00 0.00 H new ATOM 0 HE2 PHE A 10 16.321 -5.836 -4.096 1.00 0.00 H new ATOM 0 HZ PHE A 10 18.482 -6.572 -5.062 1.00 0.00 H new ATOM 164 N PRO A 11 19.411 1.046 -2.918 1.00 0.00 N ATOM 165 CA PRO A 11 20.660 1.870 -2.971 1.00 0.00 C ATOM 166 C PRO A 11 21.368 2.008 -1.617 1.00 0.00 C ATOM 167 O PRO A 11 22.585 1.832 -1.562 1.00 0.00 O ATOM 168 CB PRO A 11 20.227 3.238 -3.509 1.00 0.00 C ATOM 169 CG PRO A 11 18.874 3.042 -4.103 1.00 0.00 C ATOM 170 CD PRO A 11 18.261 1.807 -3.445 1.00 0.00 C ATOM 0 HA PRO A 11 21.398 1.383 -3.609 1.00 0.00 H new ATOM 0 HB2 PRO A 11 20.198 3.979 -2.710 1.00 0.00 H new ATOM 0 HB3 PRO A 11 20.931 3.603 -4.257 1.00 0.00 H new ATOM 0 HG2 PRO A 11 18.249 3.918 -3.932 1.00 0.00 H new ATOM 0 HG3 PRO A 11 18.944 2.907 -5.182 1.00 0.00 H new ATOM 0 HD2 PRO A 11 17.573 2.085 -2.647 1.00 0.00 H new ATOM 0 HD3 PRO A 11 17.693 1.217 -4.164 1.00 0.00 H new ATOM 178 N PRO A 12 20.674 2.333 -0.544 1.00 0.00 N ATOM 179 CA PRO A 12 21.328 2.474 0.795 1.00 0.00 C ATOM 180 C PRO A 12 22.297 1.336 1.112 1.00 0.00 C ATOM 181 O PRO A 12 23.502 1.551 1.224 1.00 0.00 O ATOM 182 CB PRO A 12 20.159 2.480 1.782 1.00 0.00 C ATOM 183 CG PRO A 12 19.002 3.017 1.012 1.00 0.00 C ATOM 184 CD PRO A 12 19.230 2.633 -0.450 1.00 0.00 C ATOM 0 HA PRO A 12 21.940 3.375 0.840 1.00 0.00 H new ATOM 0 HB2 PRO A 12 19.953 1.477 2.155 1.00 0.00 H new ATOM 0 HB3 PRO A 12 20.379 3.103 2.649 1.00 0.00 H new ATOM 0 HG2 PRO A 12 18.065 2.599 1.380 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.933 4.099 1.122 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.628 1.769 -0.730 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.951 3.446 -1.120 1.00 0.00 H new ATOM 192 N THR A 13 21.773 0.121 1.232 1.00 0.00 N ATOM 193 CA THR A 13 22.596 -1.025 1.626 1.00 0.00 C ATOM 194 C THR A 13 23.723 -1.322 0.629 1.00 0.00 C ATOM 195 O THR A 13 24.722 -1.942 0.991 1.00 0.00 O ATOM 196 CB THR A 13 21.714 -2.268 1.769 1.00 0.00 C ATOM 197 OG1 THR A 13 21.123 -2.572 0.514 1.00 0.00 O ATOM 198 CG2 THR A 13 20.618 -2.010 2.805 1.00 0.00 C ATOM 0 H THR A 13 20.791 -0.099 1.065 1.00 0.00 H new ATOM 0 HA THR A 13 23.061 -0.768 2.578 1.00 0.00 H new ATOM 0 HB THR A 13 22.324 -3.109 2.098 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.559 -3.368 0.602 1.00 0.00 H new ATOM 0 HG21 THR A 13 19.993 -2.898 2.903 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.074 -1.780 3.768 1.00 0.00 H new ATOM 0 HG23 THR A 13 20.004 -1.168 2.484 1.00 0.00 H new ATOM 206 N SER A 14 23.606 -0.831 -0.600 1.00 0.00 N ATOM 207 CA SER A 14 24.548 -1.198 -1.655 1.00 0.00 C ATOM 208 C SER A 14 25.805 -0.355 -1.522 1.00 0.00 C ATOM 209 O SER A 14 26.926 -0.864 -1.505 1.00 0.00 O ATOM 210 CB SER A 14 23.916 -0.972 -3.028 1.00 0.00 C ATOM 211 OG SER A 14 24.782 -1.486 -4.031 1.00 0.00 O ATOM 0 H SER A 14 22.874 -0.182 -0.891 1.00 0.00 H new ATOM 0 HA SER A 14 24.803 -2.253 -1.557 1.00 0.00 H new ATOM 0 HB2 SER A 14 22.946 -1.466 -3.081 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.742 0.092 -3.191 1.00 0.00 H new ATOM 0 HG SER A 14 24.380 -1.345 -4.914 1.00 0.00 H new ATOM 217 N ILE A 15 25.594 0.945 -1.388 1.00 0.00 N ATOM 218 CA ILE A 15 26.690 1.863 -1.113 1.00 0.00 C ATOM 219 C ILE A 15 27.334 1.496 0.222 1.00 0.00 C ATOM 220 O ILE A 15 28.556 1.517 0.354 1.00 0.00 O ATOM 221 CB ILE A 15 26.176 3.307 -1.056 1.00 0.00 C ATOM 222 CG1 ILE A 15 25.412 3.665 -2.342 1.00 0.00 C ATOM 223 CG2 ILE A 15 27.355 4.265 -0.879 1.00 0.00 C ATOM 224 CD1 ILE A 15 26.301 3.502 -3.582 1.00 0.00 C ATOM 0 H ILE A 15 24.678 1.388 -1.465 1.00 0.00 H new ATOM 0 HA ILE A 15 27.427 1.785 -1.912 1.00 0.00 H new ATOM 0 HB ILE A 15 25.495 3.399 -0.210 1.00 0.00 H new ATOM 0 HG12 ILE A 15 24.533 3.027 -2.435 1.00 0.00 H new ATOM 0 HG13 ILE A 15 25.054 4.693 -2.281 1.00 0.00 H new ATOM 0 HG21 ILE A 15 26.988 5.290 -0.839 1.00 0.00 H new ATOM 0 HG22 ILE A 15 27.878 4.030 0.048 1.00 0.00 H new ATOM 0 HG23 ILE A 15 28.040 4.158 -1.720 1.00 0.00 H new ATOM 0 HD11 ILE A 15 25.732 3.763 -4.474 1.00 0.00 H new ATOM 0 HD12 ILE A 15 27.166 4.160 -3.498 1.00 0.00 H new ATOM 0 HD13 ILE A 15 26.637 2.468 -3.655 1.00 0.00 H new ATOM 236 N LEU A 16 26.507 1.129 1.201 1.00 0.00 N ATOM 237 CA LEU A 16 27.025 0.732 2.504 1.00 0.00 C ATOM 238 C LEU A 16 27.937 -0.486 2.365 1.00 0.00 C ATOM 239 O LEU A 16 28.987 -0.563 3.001 1.00 0.00 O ATOM 240 CB LEU A 16 25.868 0.406 3.451 1.00 0.00 C ATOM 241 CG LEU A 16 26.413 0.131 4.855 1.00 0.00 C ATOM 242 CD1 LEU A 16 26.911 1.438 5.475 1.00 0.00 C ATOM 243 CD2 LEU A 16 25.300 -0.453 5.727 1.00 0.00 C ATOM 0 H LEU A 16 25.491 1.099 1.117 1.00 0.00 H new ATOM 0 HA LEU A 16 27.603 1.560 2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.164 1.237 3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.320 -0.463 3.086 1.00 0.00 H new ATOM 0 HG LEU A 16 27.238 -0.579 4.792 1.00 0.00 H new ATOM 0 HD11 LEU A 16 27.299 1.242 6.475 1.00 0.00 H new ATOM 0 HD12 LEU A 16 27.703 1.857 4.854 1.00 0.00 H new ATOM 0 HD13 LEU A 16 26.086 2.148 5.539 1.00 0.00 H new ATOM 0 HD21 LEU A 16 25.686 -0.649 6.727 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.476 0.258 5.790 1.00 0.00 H new ATOM 0 HD23 LEU A 16 24.943 -1.384 5.287 1.00 0.00 H new ATOM 255 N LEU A 17 27.549 -1.423 1.504 1.00 0.00 N ATOM 256 CA LEU A 17 28.309 -2.660 1.347 1.00 0.00 C ATOM 257 C LEU A 17 29.699 -2.366 0.796 1.00 0.00 C ATOM 258 O LEU A 17 30.708 -2.853 1.310 1.00 0.00 O ATOM 259 CB LEU A 17 27.567 -3.605 0.399 1.00 0.00 C ATOM 260 CG LEU A 17 28.288 -4.954 0.340 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.086 -5.700 1.659 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.712 -5.787 -0.808 1.00 0.00 C ATOM 0 H LEU A 17 26.723 -1.352 0.910 1.00 0.00 H new ATOM 0 HA LEU A 17 28.413 -3.133 2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.541 -3.745 0.740 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.514 -3.167 -0.598 1.00 0.00 H new ATOM 0 HG LEU A 17 29.353 -4.790 0.175 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.600 -6.660 1.616 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.493 -5.107 2.478 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.021 -5.865 1.824 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.224 -6.748 -0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.647 -5.950 -0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.854 -5.256 -1.750 1.00 0.00 H new ATOM 274 N LEU A 18 29.749 -1.535 -0.237 1.00 0.00 N ATOM 275 CA LEU A 18 31.021 -1.156 -0.836 1.00 0.00 C ATOM 276 C LEU A 18 31.900 -0.472 0.205 1.00 0.00 C ATOM 277 O LEU A 18 33.089 -0.764 0.319 1.00 0.00 O ATOM 278 CB LEU A 18 30.784 -0.209 -2.016 1.00 0.00 C ATOM 279 CG LEU A 18 32.111 0.075 -2.723 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.556 -1.171 -3.492 1.00 0.00 C ATOM 281 CD2 LEU A 18 31.926 1.236 -3.701 1.00 0.00 C ATOM 0 H LEU A 18 28.930 -1.113 -0.675 1.00 0.00 H new ATOM 0 HA LEU A 18 31.524 -2.054 -1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.076 -0.654 -2.715 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.342 0.723 -1.664 1.00 0.00 H new ATOM 0 HG LEU A 18 32.869 0.336 -1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.501 -0.969 -3.996 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.685 -2.001 -2.797 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.799 -1.432 -4.232 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.870 1.440 -4.206 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.169 0.972 -4.440 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.607 2.124 -3.155 1.00 0.00 H new ATOM 293 N LEU A 19 31.294 0.410 0.995 1.00 0.00 N ATOM 294 CA LEU A 19 32.030 1.105 2.044 1.00 0.00 C ATOM 295 C LEU A 19 32.652 0.102 3.011 1.00 0.00 C ATOM 296 O LEU A 19 33.795 0.264 3.436 1.00 0.00 O ATOM 297 CB LEU A 19 31.091 2.042 2.807 1.00 0.00 C ATOM 298 CG LEU A 19 31.894 2.873 3.809 1.00 0.00 C ATOM 299 CD1 LEU A 19 32.748 3.895 3.056 1.00 0.00 C ATOM 300 CD2 LEU A 19 30.934 3.606 4.748 1.00 0.00 C ATOM 0 H LEU A 19 30.307 0.658 0.930 1.00 0.00 H new ATOM 0 HA LEU A 19 32.826 1.689 1.582 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.571 2.699 2.109 1.00 0.00 H new ATOM 0 HB3 LEU A 19 30.329 1.463 3.328 1.00 0.00 H new ATOM 0 HG LEU A 19 32.541 2.216 4.390 1.00 0.00 H new ATOM 0 HD11 LEU A 19 33.320 4.487 3.770 1.00 0.00 H new ATOM 0 HD12 LEU A 19 33.432 3.374 2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 19 32.101 4.552 2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.505 4.198 5.463 1.00 0.00 H new ATOM 0 HD22 LEU A 19 30.287 4.263 4.167 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.324 2.879 5.285 1.00 0.00 H new ATOM 312 N ALA A 20 31.910 -0.954 3.329 1.00 0.00 N ATOM 313 CA ALA A 20 32.388 -1.949 4.282 1.00 0.00 C ATOM 314 C ALA A 20 33.666 -2.609 3.776 1.00 0.00 C ATOM 315 O ALA A 20 34.638 -2.757 4.517 1.00 0.00 O ATOM 316 CB ALA A 20 31.315 -3.016 4.505 1.00 0.00 C ATOM 0 H ALA A 20 30.984 -1.142 2.945 1.00 0.00 H new ATOM 0 HA ALA A 20 32.603 -1.446 5.225 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.680 -3.755 5.218 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.412 -2.548 4.898 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.087 -3.506 3.559 1.00 0.00 H new ATOM 322 N CYS A 21 33.675 -2.971 2.498 1.00 0.00 N ATOM 323 CA CYS A 21 34.821 -3.665 1.923 1.00 0.00 C ATOM 324 C CYS A 21 36.071 -2.796 2.012 1.00 0.00 C ATOM 325 O CYS A 21 37.110 -3.227 2.509 1.00 0.00 O ATOM 326 CB CYS A 21 34.542 -4.015 0.461 1.00 0.00 C ATOM 327 SG CYS A 21 33.188 -5.213 0.376 1.00 0.00 S ATOM 0 H CYS A 21 32.910 -2.798 1.846 1.00 0.00 H new ATOM 0 HA CYS A 21 34.988 -4.582 2.488 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.281 -3.115 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.438 -4.429 -0.002 1.00 0.00 H new ATOM 0 HG CYS A 21 32.076 -4.637 0.726 1.00 0.00 H new ATOM 333 N ILE A 22 35.948 -1.551 1.566 1.00 0.00 N ATOM 334 CA ILE A 22 37.096 -0.649 1.548 1.00 0.00 C ATOM 335 C ILE A 22 37.648 -0.461 2.958 1.00 0.00 C ATOM 336 O ILE A 22 38.860 -0.473 3.169 1.00 0.00 O ATOM 337 CB ILE A 22 36.696 0.709 0.953 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.074 0.529 -0.441 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.926 1.616 0.848 1.00 0.00 C ATOM 340 CD1 ILE A 22 37.040 -0.177 -1.402 1.00 0.00 C ATOM 0 H ILE A 22 35.079 -1.147 1.217 1.00 0.00 H new ATOM 0 HA ILE A 22 37.873 -1.091 0.925 1.00 0.00 H new ATOM 0 HB ILE A 22 35.958 1.167 1.612 1.00 0.00 H new ATOM 0 HG12 ILE A 22 35.154 -0.050 -0.358 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.802 1.503 -0.848 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.634 2.577 0.425 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.350 1.770 1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.670 1.147 0.204 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.567 -0.287 -2.378 1.00 0.00 H new ATOM 0 HD12 ILE A 22 37.949 0.416 -1.504 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.291 -1.161 -1.007 1.00 0.00 H new ATOM 352 N PHE A 23 36.753 -0.309 3.928 1.00 0.00 N ATOM 353 CA PHE A 23 37.169 -0.073 5.305 1.00 0.00 C ATOM 354 C PHE A 23 38.042 -1.223 5.796 1.00 0.00 C ATOM 355 O PHE A 23 39.104 -1.011 6.383 1.00 0.00 O ATOM 356 CB PHE A 23 35.938 0.067 6.202 1.00 0.00 C ATOM 357 CG PHE A 23 36.255 0.545 7.599 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.455 1.910 7.840 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.341 -0.373 8.653 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.742 2.356 9.135 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.630 0.075 9.947 1.00 0.00 C ATOM 362 CZ PHE A 23 36.830 1.440 10.189 1.00 0.00 C ATOM 0 H PHE A 23 35.743 -0.345 3.788 1.00 0.00 H new ATOM 0 HA PHE A 23 37.748 0.849 5.346 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.240 0.764 5.739 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.433 -0.897 6.263 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.388 2.618 7.027 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.185 -1.425 8.468 1.00 0.00 H new ATOM 0 HE1 PHE A 23 36.896 3.409 9.321 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.699 -0.633 10.760 1.00 0.00 H new ATOM 0 HZ PHE A 23 37.052 1.785 11.188 1.00 0.00 H new ATOM 372 N LEU A 24 37.607 -2.447 5.519 1.00 0.00 N ATOM 373 CA LEU A 24 38.349 -3.625 5.956 1.00 0.00 C ATOM 374 C LEU A 24 39.768 -3.597 5.395 1.00 0.00 C ATOM 375 O LEU A 24 40.735 -3.889 6.100 1.00 0.00 O ATOM 376 CB LEU A 24 37.634 -4.895 5.489 1.00 0.00 C ATOM 377 CG LEU A 24 38.339 -6.126 6.064 1.00 0.00 C ATOM 378 CD1 LEU A 24 38.081 -6.206 7.569 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.792 -7.386 5.389 1.00 0.00 C ATOM 0 H LEU A 24 36.753 -2.649 4.999 1.00 0.00 H new ATOM 0 HA LEU A 24 38.400 -3.620 7.045 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.593 -4.877 5.811 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.630 -4.942 4.400 1.00 0.00 H new ATOM 0 HG LEU A 24 39.411 -6.048 5.882 1.00 0.00 H new ATOM 0 HD11 LEU A 24 38.583 -7.083 7.978 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.467 -5.308 8.052 1.00 0.00 H new ATOM 0 HD13 LEU A 24 37.009 -6.284 7.751 1.00 0.00 H new ATOM 0 HD21 LEU A 24 38.293 -8.264 5.797 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.720 -7.461 5.573 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.973 -7.331 4.315 1.00 0.00 H new ATOM 391 N ILE A 25 39.889 -3.216 4.129 1.00 0.00 N ATOM 392 CA ILE A 25 41.198 -3.143 3.489 1.00 0.00 C ATOM 393 C ILE A 25 42.094 -2.167 4.247 1.00 0.00 C ATOM 394 O ILE A 25 43.261 -2.455 4.506 1.00 0.00 O ATOM 395 CB ILE A 25 41.046 -2.705 2.027 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.148 -3.701 1.291 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.414 -2.671 1.337 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.834 -3.169 -0.108 1.00 0.00 C ATOM 0 H ILE A 25 39.106 -2.955 3.530 1.00 0.00 H new ATOM 0 HA ILE A 25 41.660 -4.130 3.509 1.00 0.00 H new ATOM 0 HB ILE A 25 40.605 -1.708 2.003 1.00 0.00 H new ATOM 0 HG12 ILE A 25 40.643 -4.670 1.220 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.224 -3.855 1.849 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.291 -2.359 0.300 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.065 -1.966 1.854 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.861 -3.665 1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.194 -3.879 -0.632 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.322 -2.210 -0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.762 -3.038 -0.664 1.00 0.00 H new ATOM 410 N LYS A 26 41.536 -1.021 4.617 1.00 0.00 N ATOM 411 CA LYS A 26 42.309 0.001 5.315 1.00 0.00 C ATOM 412 C LYS A 26 42.891 -0.547 6.615 1.00 0.00 C ATOM 413 O LYS A 26 44.025 -0.234 6.979 1.00 0.00 O ATOM 414 CB LYS A 26 41.426 1.210 5.631 1.00 0.00 C ATOM 415 CG LYS A 26 40.969 1.873 4.330 1.00 0.00 C ATOM 416 CD LYS A 26 40.184 3.145 4.659 1.00 0.00 C ATOM 417 CE LYS A 26 39.619 3.757 3.375 1.00 0.00 C ATOM 418 NZ LYS A 26 39.462 5.228 3.556 1.00 0.00 N ATOM 0 H LYS A 26 40.560 -0.776 4.448 1.00 0.00 H new ATOM 0 HA LYS A 26 43.127 0.305 4.661 1.00 0.00 H new ATOM 0 HB2 LYS A 26 40.560 0.897 6.214 1.00 0.00 H new ATOM 0 HB3 LYS A 26 41.978 1.926 6.240 1.00 0.00 H new ATOM 0 HG2 LYS A 26 41.832 2.115 3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 26 40.346 1.186 3.757 1.00 0.00 H new ATOM 0 HD2 LYS A 26 39.373 2.913 5.349 1.00 0.00 H new ATOM 0 HD3 LYS A 26 40.833 3.864 5.160 1.00 0.00 H new ATOM 0 HE2 LYS A 26 40.285 3.551 2.537 1.00 0.00 H new ATOM 0 HE3 LYS A 26 38.657 3.304 3.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 39.078 5.646 2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 38.810 5.413 4.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 40.388 5.653 3.765 1.00 0.00 H new ATOM 432 N ILE A 27 42.107 -1.361 7.314 1.00 0.00 N ATOM 433 CA ILE A 27 42.556 -1.940 8.577 1.00 0.00 C ATOM 434 C ILE A 27 43.764 -2.845 8.350 1.00 0.00 C ATOM 435 O ILE A 27 44.771 -2.743 9.051 1.00 0.00 O ATOM 436 CB ILE A 27 41.419 -2.744 9.224 1.00 0.00 C ATOM 437 CG1 ILE A 27 40.199 -1.842 9.427 1.00 0.00 C ATOM 438 CG2 ILE A 27 41.864 -3.283 10.589 1.00 0.00 C ATOM 439 CD1 ILE A 27 39.010 -2.692 9.883 1.00 0.00 C ATOM 0 H ILE A 27 41.166 -1.634 7.032 1.00 0.00 H new ATOM 0 HA ILE A 27 42.845 -1.128 9.245 1.00 0.00 H new ATOM 0 HB ILE A 27 41.164 -3.576 8.567 1.00 0.00 H new ATOM 0 HG12 ILE A 27 40.419 -1.076 10.170 1.00 0.00 H new ATOM 0 HG13 ILE A 27 39.956 -1.325 8.499 1.00 0.00 H new ATOM 0 HG21 ILE A 27 41.050 -3.851 11.039 1.00 0.00 H new ATOM 0 HG22 ILE A 27 42.731 -3.931 10.459 1.00 0.00 H new ATOM 0 HG23 ILE A 27 42.128 -2.450 11.241 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.140 -2.052 10.028 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.786 -3.442 9.124 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.256 -3.188 10.822 1.00 0.00 H new ATOM 451 N LEU A 28 43.653 -3.728 7.365 1.00 0.00 N ATOM 452 CA LEU A 28 44.706 -4.705 7.106 1.00 0.00 C ATOM 453 C LEU A 28 46.021 -4.011 6.768 1.00 0.00 C ATOM 454 O LEU A 28 47.086 -4.415 7.235 1.00 0.00 O ATOM 455 CB LEU A 28 44.294 -5.618 5.948 1.00 0.00 C ATOM 456 CG LEU A 28 45.326 -6.735 5.775 1.00 0.00 C ATOM 457 CD1 LEU A 28 45.217 -7.716 6.944 1.00 0.00 C ATOM 458 CD2 LEU A 28 45.059 -7.475 4.464 1.00 0.00 C ATOM 0 H LEU A 28 42.852 -3.789 6.737 1.00 0.00 H new ATOM 0 HA LEU A 28 44.850 -5.300 8.008 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.311 -6.046 6.143 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.213 -5.039 5.028 1.00 0.00 H new ATOM 0 HG LEU A 28 46.327 -6.305 5.754 1.00 0.00 H new ATOM 0 HD11 LEU A 28 45.952 -8.512 6.821 1.00 0.00 H new ATOM 0 HD12 LEU A 28 45.405 -7.189 7.880 1.00 0.00 H new ATOM 0 HD13 LEU A 28 44.216 -8.147 6.965 1.00 0.00 H new ATOM 0 HD21 LEU A 28 45.793 -8.271 4.339 1.00 0.00 H new ATOM 0 HD22 LEU A 28 44.058 -7.905 4.486 1.00 0.00 H new ATOM 0 HD23 LEU A 28 45.135 -6.777 3.630 1.00 0.00 H new ATOM 470 N ALA A 29 45.938 -2.965 5.955 1.00 0.00 N ATOM 471 CA ALA A 29 47.129 -2.225 5.554 1.00 0.00 C ATOM 472 C ALA A 29 47.775 -1.545 6.758 1.00 0.00 C ATOM 473 O ALA A 29 49.000 -1.518 6.880 1.00 0.00 O ATOM 474 CB ALA A 29 46.762 -1.171 4.508 1.00 0.00 C ATOM 0 H ALA A 29 45.065 -2.612 5.563 1.00 0.00 H new ATOM 0 HA ALA A 29 47.841 -2.931 5.127 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.657 -0.623 4.214 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.333 -1.660 3.634 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.034 -0.478 4.930 1.00 0.00 H new ATOM 480 N ALA A 30 46.935 -0.977 7.628 1.00 0.00 N ATOM 481 CA ALA A 30 47.371 -0.295 8.855 1.00 0.00 C ATOM 482 C ALA A 30 47.898 1.120 8.595 1.00 0.00 C ATOM 483 O ALA A 30 47.884 1.954 9.502 1.00 0.00 O ATOM 484 CB ALA A 30 48.434 -1.104 9.612 1.00 0.00 C ATOM 0 H ALA A 30 45.923 -0.976 7.501 1.00 0.00 H new ATOM 0 HA ALA A 30 46.477 -0.214 9.473 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.729 -0.565 10.512 1.00 0.00 H new ATOM 0 HB2 ALA A 30 48.023 -2.075 9.889 1.00 0.00 H new ATOM 0 HB3 ALA A 30 49.305 -1.247 8.973 1.00 0.00 H new ATOM 490 N SER A 31 48.336 1.413 7.370 1.00 0.00 N ATOM 491 CA SER A 31 48.887 2.731 7.066 1.00 0.00 C ATOM 492 C SER A 31 47.861 3.827 7.349 1.00 0.00 C ATOM 493 O SER A 31 48.207 4.894 7.857 1.00 0.00 O ATOM 494 CB SER A 31 49.309 2.793 5.598 1.00 0.00 C ATOM 495 OG SER A 31 48.150 2.737 4.776 1.00 0.00 O ATOM 0 H SER A 31 48.320 0.764 6.583 1.00 0.00 H new ATOM 0 HA SER A 31 49.756 2.893 7.704 1.00 0.00 H new ATOM 0 HB2 SER A 31 49.863 3.712 5.405 1.00 0.00 H new ATOM 0 HB3 SER A 31 49.976 1.964 5.364 1.00 0.00 H new ATOM 0 HG SER A 31 48.415 2.778 3.833 1.00 0.00 H new ATOM 501 N ALA A 32 46.594 3.550 7.054 1.00 0.00 N ATOM 502 CA ALA A 32 45.541 4.534 7.269 1.00 0.00 C ATOM 503 C ALA A 32 45.435 4.893 8.749 1.00 0.00 C ATOM 504 O ALA A 32 45.388 6.068 9.107 1.00 0.00 O ATOM 505 CB ALA A 32 44.201 3.980 6.780 1.00 0.00 C ATOM 0 H ALA A 32 46.275 2.661 6.669 1.00 0.00 H new ATOM 0 HA ALA A 32 45.790 5.433 6.706 1.00 0.00 H new ATOM 0 HB1 ALA A 32 43.419 4.721 6.944 1.00 0.00 H new ATOM 0 HB2 ALA A 32 44.268 3.753 5.716 1.00 0.00 H new ATOM 0 HB3 ALA A 32 43.960 3.071 7.331 1.00 0.00 H new ATOM 511 N LEU A 33 45.419 3.877 9.606 1.00 0.00 N ATOM 512 CA LEU A 33 45.277 4.107 11.040 1.00 0.00 C ATOM 513 C LEU A 33 46.430 4.952 11.576 1.00 0.00 C ATOM 514 O LEU A 33 46.230 5.822 12.424 1.00 0.00 O ATOM 515 CB LEU A 33 45.237 2.767 11.778 1.00 0.00 C ATOM 516 CG LEU A 33 44.927 3.004 13.257 1.00 0.00 C ATOM 517 CD1 LEU A 33 43.474 3.457 13.409 1.00 0.00 C ATOM 518 CD2 LEU A 33 45.137 1.703 14.035 1.00 0.00 C ATOM 0 H LEU A 33 45.502 2.897 9.337 1.00 0.00 H new ATOM 0 HA LEU A 33 44.346 4.648 11.208 1.00 0.00 H new ATOM 0 HB2 LEU A 33 44.479 2.120 11.336 1.00 0.00 H new ATOM 0 HB3 LEU A 33 46.193 2.255 11.674 1.00 0.00 H new ATOM 0 HG LEU A 33 45.591 3.775 13.648 1.00 0.00 H new ATOM 0 HD11 LEU A 33 43.254 3.626 14.463 1.00 0.00 H new ATOM 0 HD12 LEU A 33 43.321 4.383 12.854 1.00 0.00 H new ATOM 0 HD13 LEU A 33 42.810 2.686 13.018 1.00 0.00 H new ATOM 0 HD21 LEU A 33 44.917 1.870 15.089 1.00 0.00 H new ATOM 0 HD22 LEU A 33 44.472 0.933 13.643 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.172 1.378 13.928 1.00 0.00 H new ATOM 530 N TRP A 34 47.636 4.693 11.078 1.00 0.00 N ATOM 531 CA TRP A 34 48.816 5.411 11.549 1.00 0.00 C ATOM 532 C TRP A 34 48.707 6.901 11.245 1.00 0.00 C ATOM 533 O TRP A 34 48.985 7.741 12.100 1.00 0.00 O ATOM 534 CB TRP A 34 50.069 4.845 10.880 1.00 0.00 C ATOM 535 CG TRP A 34 51.343 5.371 11.461 1.00 0.00 C ATOM 536 CD1 TRP A 34 52.059 6.401 10.956 1.00 0.00 C ATOM 537 CD2 TRP A 34 52.062 4.911 12.642 1.00 0.00 C ATOM 538 NE1 TRP A 34 53.171 6.605 11.752 1.00 0.00 N ATOM 539 CE2 TRP A 34 53.218 5.713 12.804 1.00 0.00 C ATOM 540 CE3 TRP A 34 51.827 3.890 13.579 1.00 0.00 C ATOM 541 CZ2 TRP A 34 54.109 5.506 13.860 1.00 0.00 C ATOM 542 CZ3 TRP A 34 52.720 3.679 14.640 1.00 0.00 C ATOM 543 CH2 TRP A 34 53.859 4.484 14.782 1.00 0.00 C ATOM 0 H TRP A 34 47.821 3.998 10.355 1.00 0.00 H new ATOM 0 HA TRP A 34 48.884 5.281 12.629 1.00 0.00 H new ATOM 0 HB2 TRP A 34 50.060 3.759 10.968 1.00 0.00 H new ATOM 0 HB3 TRP A 34 50.040 5.078 9.816 1.00 0.00 H new ATOM 0 HD1 TRP A 34 51.804 6.971 10.075 1.00 0.00 H new ATOM 0 HE1 TRP A 34 53.871 7.327 11.582 1.00 0.00 H new ATOM 0 HE3 TRP A 34 50.953 3.264 13.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 54.984 6.130 13.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 52.529 2.891 15.353 1.00 0.00 H new ATOM 0 HH2 TRP A 34 54.542 4.315 15.601 1.00 0.00 H new ATOM 554 N ALA A 35 48.302 7.221 10.020 1.00 0.00 N ATOM 555 CA ALA A 35 48.183 8.616 9.609 1.00 0.00 C ATOM 556 C ALA A 35 47.124 9.337 10.436 1.00 0.00 C ATOM 557 O ALA A 35 47.330 10.465 10.883 1.00 0.00 O ATOM 558 CB ALA A 35 47.813 8.693 8.127 1.00 0.00 C ATOM 0 H ALA A 35 48.053 6.542 9.301 1.00 0.00 H new ATOM 0 HA ALA A 35 49.144 9.103 9.772 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.726 9.737 7.828 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.588 8.209 7.533 1.00 0.00 H new ATOM 0 HB3 ALA A 35 46.861 8.188 7.963 1.00 0.00 H new ATOM 564 N ALA A 36 45.989 8.675 10.636 1.00 0.00 N ATOM 565 CA ALA A 36 44.906 9.243 11.434 1.00 0.00 C ATOM 566 C ALA A 36 45.321 9.464 12.889 1.00 0.00 C ATOM 567 O ALA A 36 44.814 10.370 13.549 1.00 0.00 O ATOM 568 CB ALA A 36 43.690 8.315 11.388 1.00 0.00 C ATOM 0 H ALA A 36 45.795 7.748 10.258 1.00 0.00 H new ATOM 0 HA ALA A 36 44.657 10.214 11.006 1.00 0.00 H new ATOM 0 HB1 ALA A 36 42.884 8.742 11.985 1.00 0.00 H new ATOM 0 HB2 ALA A 36 43.357 8.202 10.356 1.00 0.00 H new ATOM 0 HB3 ALA A 36 43.962 7.339 11.791 1.00 0.00 H new ATOM 574 N ALA A 37 46.240 8.642 13.391 1.00 0.00 N ATOM 575 CA ALA A 37 46.666 8.742 14.784 1.00 0.00 C ATOM 576 C ALA A 37 47.147 10.152 15.129 1.00 0.00 C ATOM 577 O ALA A 37 46.978 10.609 16.259 1.00 0.00 O ATOM 578 CB ALA A 37 47.792 7.741 15.054 1.00 0.00 C ATOM 0 H ALA A 37 46.701 7.904 12.858 1.00 0.00 H new ATOM 0 HA ALA A 37 45.804 8.515 15.411 1.00 0.00 H new ATOM 0 HB1 ALA A 37 48.107 7.819 16.095 1.00 0.00 H new ATOM 0 HB2 ALA A 37 47.435 6.730 14.858 1.00 0.00 H new ATOM 0 HB3 ALA A 37 48.638 7.960 14.402 1.00 0.00 H new ATOM 584 N TRP A 38 47.746 10.841 14.159 1.00 0.00 N ATOM 585 CA TRP A 38 48.259 12.187 14.395 1.00 0.00 C ATOM 586 C TRP A 38 47.166 13.105 14.939 1.00 0.00 C ATOM 587 O TRP A 38 47.422 13.941 15.806 1.00 0.00 O ATOM 588 CB TRP A 38 48.813 12.769 13.093 1.00 0.00 C ATOM 589 CG TRP A 38 49.545 14.059 13.284 1.00 0.00 C ATOM 590 CD1 TRP A 38 49.056 15.283 12.975 1.00 0.00 C ATOM 591 CD2 TRP A 38 50.884 14.277 13.820 1.00 0.00 C ATOM 592 NE1 TRP A 38 50.007 16.236 13.286 1.00 0.00 N ATOM 593 CE2 TRP A 38 51.151 15.668 13.809 1.00 0.00 C ATOM 594 CE3 TRP A 38 51.879 13.413 14.308 1.00 0.00 C ATOM 595 CZ2 TRP A 38 52.366 16.181 14.268 1.00 0.00 C ATOM 596 CZ3 TRP A 38 53.101 13.926 14.769 1.00 0.00 C ATOM 597 CH2 TRP A 38 53.346 15.306 14.750 1.00 0.00 C ATOM 0 H TRP A 38 47.887 10.492 13.211 1.00 0.00 H new ATOM 0 HA TRP A 38 49.055 12.120 15.137 1.00 0.00 H new ATOM 0 HB2 TRP A 38 49.485 12.043 12.636 1.00 0.00 H new ATOM 0 HB3 TRP A 38 47.991 12.926 12.395 1.00 0.00 H new ATOM 0 HD1 TRP A 38 48.082 15.482 12.554 1.00 0.00 H new ATOM 0 HE1 TRP A 38 49.879 17.238 13.146 1.00 0.00 H new ATOM 0 HE3 TRP A 38 51.702 12.348 14.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 52.548 17.245 14.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 53.859 13.252 15.141 1.00 0.00 H new ATOM 0 HH2 TRP A 38 54.289 15.693 15.107 1.00 0.00 H new ATOM 608 N HIS A 39 45.948 12.947 14.426 1.00 0.00 N ATOM 609 CA HIS A 39 44.817 13.755 14.877 1.00 0.00 C ATOM 610 C HIS A 39 43.790 12.883 15.592 1.00 0.00 C ATOM 611 O HIS A 39 43.486 11.776 15.150 1.00 0.00 O ATOM 612 CB HIS A 39 44.153 14.439 13.681 1.00 0.00 C ATOM 613 CG HIS A 39 45.049 15.419 12.972 1.00 0.00 C ATOM 614 ND1 HIS A 39 45.486 16.589 13.573 1.00 0.00 N ATOM 615 CD2 HIS A 39 45.590 15.421 11.710 1.00 0.00 C ATOM 616 CE1 HIS A 39 46.255 17.240 12.683 1.00 0.00 C ATOM 617 NE2 HIS A 39 46.352 16.573 11.530 1.00 0.00 N ATOM 0 H HIS A 39 45.719 12.269 13.699 1.00 0.00 H new ATOM 0 HA HIS A 39 45.189 14.510 15.570 1.00 0.00 H new ATOM 0 HB2 HIS A 39 43.829 13.677 12.972 1.00 0.00 H new ATOM 0 HB3 HIS A 39 43.258 14.959 14.022 1.00 0.00 H new ATOM 0 HD2 HIS A 39 45.447 14.648 10.970 1.00 0.00 H new ATOM 0 HE1 HIS A 39 46.736 18.187 12.877 1.00 0.00 H new ATOM 0 HE2 HIS A 39 46.872 16.848 10.697 1.00 0.00 H new ATOM 625 N GLY A 40 43.252 13.391 16.697 1.00 0.00 N ATOM 626 CA GLY A 40 42.260 12.645 17.461 1.00 0.00 C ATOM 627 C GLY A 40 41.044 12.317 16.600 1.00 0.00 C ATOM 628 O GLY A 40 40.272 13.203 16.237 1.00 0.00 O ATOM 0 H GLY A 40 43.484 14.308 17.080 1.00 0.00 H new ATOM 0 HA2 GLY A 40 42.703 11.723 17.838 1.00 0.00 H new ATOM 0 HA3 GLY A 40 41.950 13.227 18.329 1.00 0.00 H new ATOM 632 N GLN A 41 40.882 11.037 16.276 1.00 0.00 N ATOM 633 CA GLN A 41 39.758 10.594 15.453 1.00 0.00 C ATOM 634 C GLN A 41 38.752 9.819 16.297 1.00 0.00 C ATOM 635 O GLN A 41 39.128 8.985 17.121 1.00 0.00 O ATOM 636 CB GLN A 41 40.264 9.704 14.316 1.00 0.00 C ATOM 637 CG GLN A 41 39.105 9.368 13.373 1.00 0.00 C ATOM 638 CD GLN A 41 39.586 8.524 12.193 1.00 0.00 C ATOM 639 OE1 GLN A 41 40.787 8.320 12.005 1.00 0.00 O ATOM 640 NE2 GLN A 41 38.706 8.015 11.374 1.00 0.00 N ATOM 0 H GLN A 41 41.512 10.290 16.569 1.00 0.00 H new ATOM 0 HA GLN A 41 39.267 11.473 15.036 1.00 0.00 H new ATOM 0 HB2 GLN A 41 41.057 10.213 13.768 1.00 0.00 H new ATOM 0 HB3 GLN A 41 40.694 8.788 14.721 1.00 0.00 H new ATOM 0 HG2 GLN A 41 38.332 8.828 13.919 1.00 0.00 H new ATOM 0 HG3 GLN A 41 38.652 10.289 13.005 1.00 0.00 H new ATOM 0 HE21 GLN A 41 37.711 8.182 11.526 1.00 0.00 H new ATOM 0 HE22 GLN A 41 39.013 7.451 10.582 1.00 0.00 H new ATOM 649 N LYS A 42 37.470 10.101 16.086 1.00 0.00 N ATOM 650 CA LYS A 42 36.416 9.415 16.824 1.00 0.00 C ATOM 651 C LYS A 42 36.420 7.919 16.498 1.00 0.00 C ATOM 652 O LYS A 42 36.864 7.533 15.415 1.00 0.00 O ATOM 653 CB LYS A 42 35.055 10.013 16.467 1.00 0.00 C ATOM 654 CG LYS A 42 34.982 11.457 16.969 1.00 0.00 C ATOM 655 CD LYS A 42 34.588 11.465 18.448 1.00 0.00 C ATOM 656 CE LYS A 42 33.080 11.242 18.576 1.00 0.00 C ATOM 657 NZ LYS A 42 32.631 11.652 19.937 1.00 0.00 N ATOM 0 H LYS A 42 37.138 10.794 15.415 1.00 0.00 H new ATOM 0 HA LYS A 42 36.600 9.544 17.890 1.00 0.00 H new ATOM 0 HB2 LYS A 42 34.906 9.984 15.388 1.00 0.00 H new ATOM 0 HB3 LYS A 42 34.257 9.421 16.915 1.00 0.00 H new ATOM 0 HG2 LYS A 42 35.946 11.948 16.836 1.00 0.00 H new ATOM 0 HG3 LYS A 42 34.254 12.020 16.385 1.00 0.00 H new ATOM 0 HD2 LYS A 42 35.128 10.684 18.983 1.00 0.00 H new ATOM 0 HD3 LYS A 42 34.866 12.415 18.904 1.00 0.00 H new ATOM 0 HE2 LYS A 42 32.551 11.819 17.818 1.00 0.00 H new ATOM 0 HE3 LYS A 42 32.841 10.193 18.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 31.606 11.501 20.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 33.127 11.083 20.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 32.846 12.659 20.085 1.00 0.00 H new ATOM 671 N PRO A 43 35.945 7.073 17.390 1.00 0.00 N ATOM 672 CA PRO A 43 35.931 5.601 17.132 1.00 0.00 C ATOM 673 C PRO A 43 34.869 5.209 16.110 1.00 0.00 C ATOM 674 O PRO A 43 35.156 4.508 15.139 1.00 0.00 O ATOM 675 CB PRO A 43 35.626 4.983 18.497 1.00 0.00 C ATOM 676 CG PRO A 43 34.873 6.032 19.242 1.00 0.00 C ATOM 677 CD PRO A 43 35.369 7.379 18.718 1.00 0.00 C ATOM 0 HA PRO A 43 36.875 5.256 16.711 1.00 0.00 H new ATOM 0 HB2 PRO A 43 35.035 4.073 18.394 1.00 0.00 H new ATOM 0 HB3 PRO A 43 36.543 4.711 19.020 1.00 0.00 H new ATOM 0 HG2 PRO A 43 33.800 5.926 19.083 1.00 0.00 H new ATOM 0 HG3 PRO A 43 35.046 5.946 20.315 1.00 0.00 H new ATOM 0 HD2 PRO A 43 34.554 8.099 18.640 1.00 0.00 H new ATOM 0 HD3 PRO A 43 36.115 7.813 19.383 1.00 0.00 H new ATOM 685 N GLY A 44 33.641 5.665 16.334 1.00 0.00 N ATOM 686 CA GLY A 44 32.544 5.358 15.423 1.00 0.00 C ATOM 687 C GLY A 44 31.265 6.070 15.849 1.00 0.00 C ATOM 688 O GLY A 44 31.267 6.857 16.795 1.00 0.00 O ATOM 0 H GLY A 44 33.381 6.244 17.132 1.00 0.00 H new ATOM 0 HA2 GLY A 44 32.812 5.659 14.410 1.00 0.00 H new ATOM 0 HA3 GLY A 44 32.375 4.281 15.401 1.00 0.00 H new ATOM 692 N THR A 45 30.174 5.787 15.144 1.00 0.00 N ATOM 693 CA THR A 45 28.891 6.405 15.460 1.00 0.00 C ATOM 694 C THR A 45 28.233 5.695 16.639 1.00 0.00 C ATOM 695 O THR A 45 28.241 4.466 16.720 1.00 0.00 O ATOM 696 CB THR A 45 27.968 6.343 14.242 1.00 0.00 C ATOM 697 OG1 THR A 45 28.628 6.913 13.121 1.00 0.00 O ATOM 698 CG2 THR A 45 26.683 7.122 14.529 1.00 0.00 C ATOM 0 H THR A 45 30.152 5.139 14.356 1.00 0.00 H new ATOM 0 HA THR A 45 29.065 7.447 15.729 1.00 0.00 H new ATOM 0 HB THR A 45 27.719 5.303 14.029 1.00 0.00 H new ATOM 0 HG1 THR A 45 28.039 6.873 12.339 1.00 0.00 H new ATOM 0 HG21 THR A 45 26.028 7.076 13.659 1.00 0.00 H new ATOM 0 HG22 THR A 45 26.176 6.684 15.389 1.00 0.00 H new ATOM 0 HG23 THR A 45 26.928 8.162 14.744 1.00 0.00 H new ATOM 706 N HIS A 46 27.664 6.477 17.551 1.00 0.00 N ATOM 707 CA HIS A 46 27.004 5.911 18.722 1.00 0.00 C ATOM 708 C HIS A 46 25.552 5.570 18.405 1.00 0.00 C ATOM 709 O HIS A 46 24.857 6.435 17.898 1.00 0.00 O ATOM 710 CB HIS A 46 27.055 6.905 19.882 1.00 0.00 C ATOM 711 CG HIS A 46 26.492 6.359 21.165 1.00 0.00 C ATOM 712 ND1 HIS A 46 25.179 6.582 21.550 1.00 0.00 N ATOM 713 CD2 HIS A 46 27.050 5.594 22.160 1.00 0.00 C ATOM 714 CE1 HIS A 46 24.992 5.965 22.731 1.00 0.00 C ATOM 715 NE2 HIS A 46 26.101 5.347 23.149 1.00 0.00 N ATOM 716 OXT HIS A 46 25.154 4.448 18.674 1.00 0.00 O ATOM 0 H HIS A 46 27.646 7.496 17.503 1.00 0.00 H new ATOM 0 HA HIS A 46 27.527 4.997 19.004 1.00 0.00 H new ATOM 0 HB2 HIS A 46 28.090 7.205 20.047 1.00 0.00 H new ATOM 0 HB3 HIS A 46 26.503 7.803 19.605 1.00 0.00 H new ATOM 0 HD2 HIS A 46 28.070 5.238 22.173 1.00 0.00 H new ATOM 0 HE1 HIS A 46 24.059 5.969 23.275 1.00 0.00 H new ATOM 0 HE2 HIS A 46 26.225 4.810 24.007 1.00 0.00 H new TER 724 HIS A 46