USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 369 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.0035) USER MOD Single : A 9 THR OG1 : rot 76:sc= 0.597 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.523 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 75:sc= 0.757 USER MOD Single : A 28 ASN : amide:sc= -0.272 K(o=-0.27,f=-2.1!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.162 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.540 31.718 13.472 1.00 0.00 N ATOM 2 CA ALA A 1 -1.134 31.303 12.168 1.00 0.00 C ATOM 3 C ALA A 1 -1.390 29.800 12.185 1.00 0.00 C ATOM 4 O ALA A 1 -2.538 29.358 12.203 1.00 0.00 O ATOM 5 CB ALA A 1 -0.169 31.656 11.035 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.364 32.743 13.463 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.199 31.486 14.243 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.358 31.214 13.621 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.077 31.825 12.010 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.601 31.353 10.081 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.007 32.732 11.029 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.776 31.135 11.186 1.00 0.00 H new ATOM 11 N SER A 2 -0.314 29.022 12.179 1.00 0.00 N ATOM 12 CA SER A 2 -0.434 27.568 12.198 1.00 0.00 C ATOM 13 C SER A 2 -0.916 27.052 10.845 1.00 0.00 C ATOM 14 O SER A 2 -1.042 25.846 10.640 1.00 0.00 O ATOM 15 CB SER A 2 -1.417 27.140 13.288 1.00 0.00 C ATOM 16 OG SER A 2 -0.963 25.929 13.880 1.00 0.00 O ATOM 0 H SER A 2 0.645 29.370 12.161 1.00 0.00 H new ATOM 0 HA SER A 2 0.548 27.144 12.407 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.501 27.920 14.045 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.411 27.000 12.863 1.00 0.00 H new ATOM 0 HG SER A 2 -1.590 25.652 14.580 1.00 0.00 H new ATOM 22 N LYS A 3 -1.183 27.976 9.927 1.00 0.00 N ATOM 23 CA LYS A 3 -1.647 27.603 8.596 1.00 0.00 C ATOM 24 C LYS A 3 -0.584 26.785 7.868 1.00 0.00 C ATOM 25 O LYS A 3 -0.899 25.825 7.167 1.00 0.00 O ATOM 26 CB LYS A 3 -1.972 28.859 7.786 1.00 0.00 C ATOM 27 CG LYS A 3 -2.381 28.459 6.366 1.00 0.00 C ATOM 28 CD LYS A 3 -2.980 29.669 5.647 1.00 0.00 C ATOM 29 CE LYS A 3 -3.018 29.400 4.141 1.00 0.00 C ATOM 30 NZ LYS A 3 -1.685 29.703 3.549 1.00 0.00 N ATOM 0 H LYS A 3 -1.087 28.980 10.079 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.546 26.996 8.701 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.778 29.415 8.265 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.105 29.519 7.754 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.515 28.089 5.817 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.107 27.647 6.401 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.986 29.864 6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.386 30.559 5.853 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.283 28.360 3.953 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.785 30.015 3.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.594 29.219 2.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.593 30.729 3.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.937 29.372 4.191 1.00 0.00 H new ATOM 44 N GLU A 4 0.676 27.176 8.039 1.00 0.00 N ATOM 45 CA GLU A 4 1.777 26.466 7.400 1.00 0.00 C ATOM 46 C GLU A 4 1.820 25.015 7.863 1.00 0.00 C ATOM 47 O GLU A 4 1.840 24.093 7.046 1.00 0.00 O ATOM 48 CB GLU A 4 3.103 27.151 7.737 1.00 0.00 C ATOM 49 CG GLU A 4 3.071 28.599 7.242 1.00 0.00 C ATOM 50 CD GLU A 4 3.059 28.631 5.718 1.00 0.00 C ATOM 51 OE1 GLU A 4 2.000 28.426 5.149 1.00 0.00 O ATOM 52 OE2 GLU A 4 4.110 28.856 5.142 1.00 0.00 O ATOM 0 H GLU A 4 0.957 27.973 8.610 1.00 0.00 H new ATOM 0 HA GLU A 4 1.621 26.486 6.321 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.273 27.127 8.813 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.930 26.615 7.272 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.188 29.105 7.631 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.940 29.139 7.618 1.00 0.00 H new ATOM 59 N LEU A 5 1.837 24.817 9.177 1.00 0.00 N ATOM 60 CA LEU A 5 1.872 23.471 9.737 1.00 0.00 C ATOM 61 C LEU A 5 0.672 22.660 9.260 1.00 0.00 C ATOM 62 O LEU A 5 0.803 21.487 8.908 1.00 0.00 O ATOM 63 CB LEU A 5 1.867 23.542 11.266 1.00 0.00 C ATOM 64 CG LEU A 5 3.255 23.952 11.762 1.00 0.00 C ATOM 65 CD1 LEU A 5 3.112 24.960 12.903 1.00 0.00 C ATOM 66 CD2 LEU A 5 4.000 22.714 12.266 1.00 0.00 C ATOM 0 H LEU A 5 1.827 25.566 9.870 1.00 0.00 H new ATOM 0 HA LEU A 5 2.785 22.981 9.398 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.121 24.261 11.605 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.591 22.574 11.685 1.00 0.00 H new ATOM 0 HG LEU A 5 3.814 24.407 10.944 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.101 25.252 13.256 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.579 25.841 12.545 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.554 24.506 13.722 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.989 23.004 12.620 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.440 22.261 13.084 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.102 21.995 11.453 1.00 0.00 H new ATOM 78 N GLU A 6 -0.496 23.292 9.250 1.00 0.00 N ATOM 79 CA GLU A 6 -1.715 22.619 8.815 1.00 0.00 C ATOM 80 C GLU A 6 -1.581 22.149 7.371 1.00 0.00 C ATOM 81 O GLU A 6 -1.880 20.997 7.053 1.00 0.00 O ATOM 82 CB GLU A 6 -2.909 23.570 8.935 1.00 0.00 C ATOM 83 CG GLU A 6 -3.607 23.346 10.279 1.00 0.00 C ATOM 84 CD GLU A 6 -4.631 24.447 10.523 1.00 0.00 C ATOM 85 OE1 GLU A 6 -4.220 25.577 10.732 1.00 0.00 O ATOM 86 OE2 GLU A 6 -5.813 24.146 10.498 1.00 0.00 O ATOM 0 H GLU A 6 -0.625 24.263 9.536 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.876 21.751 9.455 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.573 24.604 8.855 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.608 23.398 8.117 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.098 22.373 10.285 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.871 23.337 11.083 1.00 0.00 H new ATOM 93 N LEU A 7 -1.131 23.046 6.501 1.00 0.00 N ATOM 94 CA LEU A 7 -0.967 22.712 5.090 1.00 0.00 C ATOM 95 C LEU A 7 0.031 21.570 4.922 1.00 0.00 C ATOM 96 O LEU A 7 -0.176 20.666 4.113 1.00 0.00 O ATOM 97 CB LEU A 7 -0.477 23.938 4.317 1.00 0.00 C ATOM 98 CG LEU A 7 -1.591 24.440 3.397 1.00 0.00 C ATOM 99 CD1 LEU A 7 -1.207 25.807 2.829 1.00 0.00 C ATOM 100 CD2 LEU A 7 -1.787 23.448 2.248 1.00 0.00 C ATOM 0 H LEU A 7 -0.875 24.003 6.744 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.933 22.396 4.696 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.182 24.725 5.011 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.406 23.683 3.731 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.518 24.530 3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.001 26.165 2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.065 26.514 3.646 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.281 25.718 2.262 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.581 23.804 1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.860 23.359 1.682 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.060 22.473 2.652 1.00 0.00 H new ATOM 112 N ILE A 8 1.114 21.620 5.691 1.00 0.00 N ATOM 113 CA ILE A 8 2.135 20.580 5.623 1.00 0.00 C ATOM 114 C ILE A 8 1.543 19.221 5.988 1.00 0.00 C ATOM 115 O ILE A 8 1.772 18.228 5.299 1.00 0.00 O ATOM 116 CB ILE A 8 3.282 20.912 6.578 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.095 22.078 6.011 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.188 19.689 6.732 1.00 0.00 C ATOM 119 CD1 ILE A 8 4.964 22.681 7.116 1.00 0.00 C ATOM 0 H ILE A 8 1.307 22.363 6.363 1.00 0.00 H new ATOM 0 HA ILE A 8 2.514 20.535 4.602 1.00 0.00 H new ATOM 0 HB ILE A 8 2.876 21.189 7.551 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.722 21.732 5.189 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.427 22.837 5.605 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.006 19.925 7.413 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.610 18.857 7.134 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.594 19.412 5.759 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.543 23.511 6.711 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.327 23.042 7.924 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.642 21.920 7.502 1.00 0.00 H new ATOM 131 N THR A 9 0.780 19.188 7.076 1.00 0.00 N ATOM 132 CA THR A 9 0.157 17.948 7.522 1.00 0.00 C ATOM 133 C THR A 9 -0.794 17.412 6.457 1.00 0.00 C ATOM 134 O THR A 9 -0.849 16.208 6.210 1.00 0.00 O ATOM 135 CB THR A 9 -0.611 18.187 8.823 1.00 0.00 C ATOM 136 OG1 THR A 9 0.267 18.732 9.798 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.183 16.862 9.333 1.00 0.00 C ATOM 0 H THR A 9 0.580 19.999 7.661 1.00 0.00 H new ATOM 0 HA THR A 9 0.942 17.211 7.695 1.00 0.00 H new ATOM 0 HB THR A 9 -1.427 18.885 8.638 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.425 19.679 9.603 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.730 17.035 10.260 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.858 16.445 8.586 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.369 16.161 9.517 1.00 0.00 H new ATOM 145 N LEU A 10 -1.542 18.314 5.831 1.00 0.00 N ATOM 146 CA LEU A 10 -2.486 17.920 4.792 1.00 0.00 C ATOM 147 C LEU A 10 -1.760 17.243 3.635 1.00 0.00 C ATOM 148 O LEU A 10 -2.211 16.221 3.118 1.00 0.00 O ATOM 149 CB LEU A 10 -3.237 19.150 4.277 1.00 0.00 C ATOM 150 CG LEU A 10 -4.706 18.791 4.044 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.446 18.771 5.384 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.346 19.834 3.126 1.00 0.00 C ATOM 0 H LEU A 10 -1.514 19.315 6.023 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.196 17.213 5.222 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.161 19.964 4.998 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.786 19.502 3.349 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.770 17.807 3.579 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.492 18.515 5.218 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.991 18.029 6.040 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.382 19.755 5.850 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.393 19.579 2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.282 20.817 3.592 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.820 19.850 2.171 1.00 0.00 H new ATOM 164 N THR A 11 -0.633 17.821 3.231 1.00 0.00 N ATOM 165 CA THR A 11 0.147 17.266 2.131 1.00 0.00 C ATOM 166 C THR A 11 0.719 15.904 2.514 1.00 0.00 C ATOM 167 O THR A 11 0.759 14.985 1.696 1.00 0.00 O ATOM 168 CB THR A 11 1.289 18.218 1.768 1.00 0.00 C ATOM 169 OG1 THR A 11 0.758 19.369 1.126 1.00 0.00 O ATOM 170 CG2 THR A 11 2.266 17.511 0.827 1.00 0.00 C ATOM 0 H THR A 11 -0.242 18.667 3.645 1.00 0.00 H new ATOM 0 HA THR A 11 -0.510 17.143 1.270 1.00 0.00 H new ATOM 0 HB THR A 11 1.815 18.518 2.675 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.488 19.980 0.894 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.079 18.190 0.569 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.673 16.629 1.321 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.743 17.210 -0.081 1.00 0.00 H new ATOM 178 N VAL A 12 1.161 15.783 3.761 1.00 0.00 N ATOM 179 CA VAL A 12 1.716 14.525 4.246 1.00 0.00 C ATOM 180 C VAL A 12 0.650 13.433 4.244 1.00 0.00 C ATOM 181 O VAL A 12 0.948 12.261 4.025 1.00 0.00 O ATOM 182 CB VAL A 12 2.262 14.705 5.662 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.677 13.346 6.227 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.477 15.634 5.625 1.00 0.00 C ATOM 0 H VAL A 12 1.146 16.535 4.450 1.00 0.00 H new ATOM 0 HA VAL A 12 2.527 14.227 3.581 1.00 0.00 H new ATOM 0 HB VAL A 12 1.490 15.140 6.296 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.066 13.475 7.237 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.812 12.683 6.254 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.449 12.909 5.594 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.867 15.763 6.635 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.249 15.198 4.991 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.182 16.603 5.223 1.00 0.00 H new ATOM 194 N GLY A 13 -0.595 13.829 4.489 1.00 0.00 N ATOM 195 CA GLY A 13 -1.699 12.875 4.515 1.00 0.00 C ATOM 196 C GLY A 13 -2.016 12.371 3.113 1.00 0.00 C ATOM 197 O GLY A 13 -2.216 11.175 2.902 1.00 0.00 O ATOM 0 H GLY A 13 -0.864 14.796 4.671 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.443 12.034 5.159 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.583 13.347 4.944 1.00 0.00 H new ATOM 201 N PHE A 14 -2.059 13.291 2.153 1.00 0.00 N ATOM 202 CA PHE A 14 -2.349 12.928 0.772 1.00 0.00 C ATOM 203 C PHE A 14 -1.184 12.147 0.168 1.00 0.00 C ATOM 204 O PHE A 14 -1.383 11.266 -0.666 1.00 0.00 O ATOM 205 CB PHE A 14 -2.606 14.187 -0.057 1.00 0.00 C ATOM 206 CG PHE A 14 -2.955 13.796 -1.473 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.128 13.078 -1.732 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.104 14.151 -2.527 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.452 12.715 -3.045 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.427 13.787 -3.841 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.601 13.070 -4.099 1.00 0.00 C ATOM 0 H PHE A 14 -1.898 14.287 2.306 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.239 12.299 0.761 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.419 14.765 0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.722 14.825 -0.052 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.784 12.804 -0.919 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.199 14.705 -2.327 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.358 12.162 -3.245 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.771 14.060 -4.654 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.851 12.790 -5.112 1.00 0.00 H new ATOM 221 N GLY A 15 0.028 12.479 0.598 1.00 0.00 N ATOM 222 CA GLY A 15 1.218 11.805 0.092 1.00 0.00 C ATOM 223 C GLY A 15 1.301 10.377 0.620 1.00 0.00 C ATOM 224 O GLY A 15 1.709 9.461 -0.096 1.00 0.00 O ATOM 0 H GLY A 15 0.212 13.205 1.290 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.198 11.793 -0.998 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.108 12.359 0.389 1.00 0.00 H new ATOM 228 N ILE A 16 0.911 10.193 1.876 1.00 0.00 N ATOM 229 CA ILE A 16 0.931 8.868 2.487 1.00 0.00 C ATOM 230 C ILE A 16 -0.137 7.976 1.863 1.00 0.00 C ATOM 231 O ILE A 16 0.068 6.774 1.689 1.00 0.00 O ATOM 232 CB ILE A 16 0.686 8.983 3.992 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.933 9.559 4.668 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.389 7.598 4.568 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.569 10.067 6.063 1.00 0.00 C ATOM 0 H ILE A 16 0.579 10.938 2.488 1.00 0.00 H new ATOM 0 HA ILE A 16 1.910 8.422 2.312 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.164 9.641 4.173 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.707 8.795 4.738 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.342 10.372 4.068 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.214 7.680 5.641 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.498 7.186 4.086 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.239 6.939 4.388 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.457 10.477 6.544 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.809 10.844 5.980 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.181 9.242 6.661 1.00 0.00 H new ATOM 247 N LEU A 17 -1.277 8.571 1.527 1.00 0.00 N ATOM 248 CA LEU A 17 -2.366 7.822 0.911 1.00 0.00 C ATOM 249 C LEU A 17 -1.959 7.330 -0.475 1.00 0.00 C ATOM 250 O LEU A 17 -2.283 6.209 -0.866 1.00 0.00 O ATOM 251 CB LEU A 17 -3.609 8.707 0.794 1.00 0.00 C ATOM 252 CG LEU A 17 -4.804 7.855 0.366 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.818 7.786 1.508 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.463 8.484 -0.863 1.00 0.00 C ATOM 0 H LEU A 17 -1.470 9.562 1.670 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.591 6.961 1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.816 9.189 1.749 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.436 9.501 0.067 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.464 6.849 0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.670 7.178 1.202 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.349 7.339 2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.159 8.792 1.753 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.315 7.877 -1.169 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.803 9.490 -0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.741 8.533 -1.678 1.00 0.00 H new ATOM 266 N ILE A 18 -1.247 8.176 -1.213 1.00 0.00 N ATOM 267 CA ILE A 18 -0.791 7.811 -2.549 1.00 0.00 C ATOM 268 C ILE A 18 0.187 6.643 -2.481 1.00 0.00 C ATOM 269 O ILE A 18 0.123 5.719 -3.292 1.00 0.00 O ATOM 270 CB ILE A 18 -0.112 9.009 -3.215 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.161 10.080 -3.525 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.557 8.561 -4.515 1.00 0.00 C ATOM 273 CD1 ILE A 18 -0.462 11.408 -3.818 1.00 0.00 C ATOM 0 H ILE A 18 -0.975 9.112 -0.911 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.657 7.511 -3.138 1.00 0.00 H new ATOM 0 HB ILE A 18 0.641 9.419 -2.543 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.763 9.777 -4.381 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.841 10.193 -2.681 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.040 9.415 -4.989 1.00 0.00 H new ATOM 0 HG22 ILE A 18 1.303 7.797 -4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.195 8.150 -5.189 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.208 12.171 -4.039 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.121 11.712 -2.949 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.200 11.289 -4.676 1.00 0.00 H new ATOM 285 N PHE A 19 1.092 6.691 -1.509 1.00 0.00 N ATOM 286 CA PHE A 19 2.082 5.632 -1.346 1.00 0.00 C ATOM 287 C PHE A 19 1.400 4.304 -1.036 1.00 0.00 C ATOM 288 O PHE A 19 1.745 3.270 -1.609 1.00 0.00 O ATOM 289 CB PHE A 19 3.048 5.990 -0.215 1.00 0.00 C ATOM 290 CG PHE A 19 4.412 6.279 -0.790 1.00 0.00 C ATOM 291 CD1 PHE A 19 5.266 5.224 -1.133 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.826 7.604 -0.979 1.00 0.00 C ATOM 293 CE1 PHE A 19 6.532 5.493 -1.666 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.092 7.872 -1.511 1.00 0.00 C ATOM 295 CZ PHE A 19 6.945 6.816 -1.856 1.00 0.00 C ATOM 0 H PHE A 19 1.161 7.446 -0.827 1.00 0.00 H new ATOM 0 HA PHE A 19 2.637 5.532 -2.279 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.680 6.859 0.330 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.109 5.168 0.499 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.948 4.202 -0.986 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.168 8.418 -0.714 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.190 4.679 -1.931 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.412 8.893 -1.656 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.921 7.023 -2.269 1.00 0.00 H new ATOM 305 N SER A 20 0.430 4.341 -0.129 1.00 0.00 N ATOM 306 CA SER A 20 -0.300 3.134 0.243 1.00 0.00 C ATOM 307 C SER A 20 -1.096 2.603 -0.944 1.00 0.00 C ATOM 308 O SER A 20 -1.111 1.399 -1.204 1.00 0.00 O ATOM 309 CB SER A 20 -1.250 3.436 1.403 1.00 0.00 C ATOM 310 OG SER A 20 -2.345 2.530 1.359 1.00 0.00 O ATOM 0 H SER A 20 0.132 5.186 0.359 1.00 0.00 H new ATOM 0 HA SER A 20 0.420 2.376 0.551 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.724 3.343 2.353 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.609 4.463 1.336 1.00 0.00 H new ATOM 0 HG SER A 20 -2.956 2.719 2.102 1.00 0.00 H new ATOM 316 N LEU A 21 -1.756 3.506 -1.660 1.00 0.00 N ATOM 317 CA LEU A 21 -2.552 3.115 -2.818 1.00 0.00 C ATOM 318 C LEU A 21 -1.700 2.343 -3.820 1.00 0.00 C ATOM 319 O LEU A 21 -2.157 1.370 -4.419 1.00 0.00 O ATOM 320 CB LEU A 21 -3.137 4.357 -3.493 1.00 0.00 C ATOM 321 CG LEU A 21 -3.931 3.939 -4.732 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.277 4.667 -4.744 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.143 4.307 -5.991 1.00 0.00 C ATOM 0 H LEU A 21 -1.756 4.507 -1.462 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.362 2.471 -2.476 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.784 4.891 -2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.337 5.042 -3.775 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.099 2.862 -4.709 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.844 4.370 -5.627 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.839 4.407 -3.847 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.108 5.744 -4.767 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.708 4.009 -6.874 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.975 5.384 -6.013 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.183 3.790 -5.984 1.00 0.00 H new ATOM 335 N ILE A 22 -0.457 2.784 -3.996 1.00 0.00 N ATOM 336 CA ILE A 22 0.452 2.122 -4.924 1.00 0.00 C ATOM 337 C ILE A 22 0.798 0.722 -4.428 1.00 0.00 C ATOM 338 O ILE A 22 0.886 -0.222 -5.214 1.00 0.00 O ATOM 339 CB ILE A 22 1.733 2.944 -5.072 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.434 4.211 -5.878 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.790 2.114 -5.805 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.579 5.211 -5.702 1.00 0.00 C ATOM 0 H ILE A 22 -0.060 3.590 -3.513 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.042 2.040 -5.892 1.00 0.00 H new ATOM 0 HB ILE A 22 2.105 3.218 -4.085 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.312 3.964 -6.933 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.496 4.654 -5.544 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.703 2.699 -5.911 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.003 1.210 -5.235 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.418 1.841 -6.792 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.366 6.113 -6.276 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.679 5.467 -4.647 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.508 4.766 -6.057 1.00 0.00 H new ATOM 354 N VAL A 23 0.996 0.594 -3.120 1.00 0.00 N ATOM 355 CA VAL A 23 1.328 -0.697 -2.530 1.00 0.00 C ATOM 356 C VAL A 23 0.139 -1.649 -2.620 1.00 0.00 C ATOM 357 O VAL A 23 0.303 -2.837 -2.899 1.00 0.00 O ATOM 358 CB VAL A 23 1.725 -0.514 -1.064 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.977 -1.883 -0.428 1.00 0.00 C ATOM 360 CG2 VAL A 23 3.003 0.325 -0.985 1.00 0.00 C ATOM 0 H VAL A 23 0.933 1.363 -2.453 1.00 0.00 H new ATOM 0 HA VAL A 23 2.164 -1.124 -3.083 1.00 0.00 H new ATOM 0 HB VAL A 23 0.921 -0.007 -0.530 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.260 -1.752 0.617 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.069 -2.484 -0.486 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.782 -2.389 -0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 23 3.288 0.457 0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.806 -0.184 -1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.827 1.300 -1.439 1.00 0.00 H new ATOM 370 N THR A 24 -1.056 -1.120 -2.386 1.00 0.00 N ATOM 371 CA THR A 24 -2.267 -1.930 -2.458 1.00 0.00 C ATOM 372 C THR A 24 -2.544 -2.352 -3.897 1.00 0.00 C ATOM 373 O THR A 24 -3.108 -3.419 -4.143 1.00 0.00 O ATOM 374 CB THR A 24 -3.459 -1.135 -1.918 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.159 -0.665 -0.613 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.694 -2.036 -1.868 1.00 0.00 C ATOM 0 H THR A 24 -1.213 -0.141 -2.146 1.00 0.00 H new ATOM 0 HA THR A 24 -2.121 -2.824 -1.851 1.00 0.00 H new ATOM 0 HB THR A 24 -3.658 -0.287 -2.573 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.513 0.069 -0.670 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.542 -1.470 -1.484 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.923 -2.396 -2.871 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.498 -2.885 -1.214 1.00 0.00 H new ATOM 384 N TYR A 25 -2.145 -1.508 -4.844 1.00 0.00 N ATOM 385 CA TYR A 25 -2.361 -1.803 -6.256 1.00 0.00 C ATOM 386 C TYR A 25 -1.511 -2.992 -6.691 1.00 0.00 C ATOM 387 O TYR A 25 -2.004 -3.913 -7.343 1.00 0.00 O ATOM 388 CB TYR A 25 -2.004 -0.580 -7.104 1.00 0.00 C ATOM 389 CG TYR A 25 -2.100 -0.937 -8.568 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.354 -1.122 -9.162 1.00 0.00 C ATOM 391 CD2 TYR A 25 -0.934 -1.084 -9.330 1.00 0.00 C ATOM 392 CE1 TYR A 25 -3.443 -1.453 -10.519 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.024 -1.415 -10.687 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.278 -1.600 -11.282 1.00 0.00 C ATOM 395 OH TYR A 25 -2.366 -1.926 -12.620 1.00 0.00 O ATOM 0 H TYR A 25 -1.674 -0.622 -4.661 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.413 -2.051 -6.400 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.679 0.244 -6.875 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.995 -0.241 -6.867 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.252 -1.009 -8.573 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.033 -0.942 -8.871 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.410 -1.595 -10.978 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.126 -1.528 -11.276 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.465 -1.988 -13.001 1.00 0.00 H new ATOM 405 N CYS A 26 -0.234 -2.965 -6.327 1.00 0.00 N ATOM 406 CA CYS A 26 0.674 -4.052 -6.682 1.00 0.00 C ATOM 407 C CYS A 26 0.215 -5.361 -6.049 1.00 0.00 C ATOM 408 O CYS A 26 0.334 -6.428 -6.652 1.00 0.00 O ATOM 409 CB CYS A 26 2.092 -3.722 -6.210 1.00 0.00 C ATOM 410 SG CYS A 26 2.641 -2.181 -6.984 1.00 0.00 S ATOM 0 H CYS A 26 0.194 -2.210 -5.791 1.00 0.00 H new ATOM 0 HA CYS A 26 0.670 -4.166 -7.766 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.112 -3.624 -5.125 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.771 -4.534 -6.469 1.00 0.00 H new ATOM 0 HG CYS A 26 2.043 -1.175 -6.419 1.00 0.00 H new ATOM 416 N ILE A 27 -0.308 -5.271 -4.830 1.00 0.00 N ATOM 417 CA ILE A 27 -0.785 -6.457 -4.127 1.00 0.00 C ATOM 418 C ILE A 27 -2.036 -7.012 -4.802 1.00 0.00 C ATOM 419 O ILE A 27 -2.144 -8.217 -5.035 1.00 0.00 O ATOM 420 CB ILE A 27 -1.100 -6.109 -2.672 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.205 -5.841 -1.919 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.835 -7.278 -2.014 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.099 -5.091 -0.621 1.00 0.00 C ATOM 0 H ILE A 27 -0.412 -4.398 -4.313 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.002 -7.215 -4.158 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.730 -5.220 -2.640 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.709 -6.782 -1.698 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.882 -5.254 -2.540 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.059 -7.029 -0.977 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.764 -7.471 -2.550 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.206 -8.168 -2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.831 -4.900 -0.085 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.585 -4.143 -0.854 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.760 -5.694 0.002 1.00 0.00 H new ATOM 435 N ASN A 28 -2.976 -6.127 -5.112 1.00 0.00 N ATOM 436 CA ASN A 28 -4.214 -6.540 -5.765 1.00 0.00 C ATOM 437 C ASN A 28 -3.914 -7.366 -7.010 1.00 0.00 C ATOM 438 O ASN A 28 -4.609 -8.337 -7.305 1.00 0.00 O ATOM 439 CB ASN A 28 -5.036 -5.308 -6.153 1.00 0.00 C ATOM 440 CG ASN A 28 -5.657 -4.683 -4.908 1.00 0.00 C ATOM 441 OD1 ASN A 28 -5.406 -5.138 -3.792 1.00 0.00 O ATOM 442 ND2 ASN A 28 -6.456 -3.659 -5.034 1.00 0.00 N ATOM 0 H ASN A 28 -2.907 -5.127 -4.924 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.784 -7.152 -5.066 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.400 -4.580 -6.657 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.818 -5.590 -6.858 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.874 -3.234 -4.207 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -6.662 -3.284 -5.960 1.00 0.00 H new ATOM 449 N ALA A 29 -2.873 -6.973 -7.738 1.00 0.00 N ATOM 450 CA ALA A 29 -2.487 -7.687 -8.950 1.00 0.00 C ATOM 451 C ALA A 29 -1.901 -9.053 -8.603 1.00 0.00 C ATOM 452 O ALA A 29 -2.334 -10.077 -9.129 1.00 0.00 O ATOM 453 CB ALA A 29 -1.457 -6.870 -9.732 1.00 0.00 C ATOM 0 H ALA A 29 -2.286 -6.170 -7.512 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.376 -7.831 -9.564 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.174 -7.410 -10.635 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.888 -5.907 -10.005 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.574 -6.710 -9.113 1.00 0.00 H new ATOM 459 N LYS A 30 -0.913 -9.058 -7.714 1.00 0.00 N ATOM 460 CA LYS A 30 -0.279 -10.304 -7.298 1.00 0.00 C ATOM 461 C LYS A 30 -1.329 -11.308 -6.830 1.00 0.00 C ATOM 462 O LYS A 30 -1.088 -12.514 -6.824 1.00 0.00 O ATOM 463 CB LYS A 30 0.711 -10.032 -6.165 1.00 0.00 C ATOM 464 CG LYS A 30 1.936 -9.304 -6.720 1.00 0.00 C ATOM 465 CD LYS A 30 2.712 -8.659 -5.570 1.00 0.00 C ATOM 466 CE LYS A 30 3.924 -7.910 -6.128 1.00 0.00 C ATOM 467 NZ LYS A 30 4.842 -7.548 -5.011 1.00 0.00 N ATOM 0 H LYS A 30 -0.536 -8.220 -7.271 1.00 0.00 H new ATOM 0 HA LYS A 30 0.253 -10.723 -8.152 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.237 -9.429 -5.391 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.013 -10.970 -5.699 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.576 -10.004 -7.257 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.626 -8.543 -7.436 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.067 -7.972 -5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.037 -9.423 -4.863 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.446 -8.532 -6.855 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.600 -7.011 -6.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.666 -7.039 -5.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.341 -6.939 -4.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.161 -8.413 -4.530 1.00 0.00 H new ATOM 481 N ALA A 31 -2.493 -10.799 -6.438 1.00 0.00 N ATOM 482 CA ALA A 31 -3.571 -11.662 -5.967 1.00 0.00 C ATOM 483 C ALA A 31 -4.419 -12.148 -7.138 1.00 0.00 C ATOM 484 O ALA A 31 -4.700 -13.340 -7.262 1.00 0.00 O ATOM 485 CB ALA A 31 -4.455 -10.900 -4.977 1.00 0.00 C ATOM 0 H ALA A 31 -2.713 -9.803 -6.437 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.129 -12.525 -5.470 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.257 -11.551 -4.630 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.855 -10.579 -4.126 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.883 -10.027 -5.469 1.00 0.00 H new ATOM 491 N ASP A 32 -4.824 -11.216 -7.995 1.00 0.00 N ATOM 492 CA ASP A 32 -5.643 -11.562 -9.153 1.00 0.00 C ATOM 493 C ASP A 32 -4.890 -12.513 -10.077 1.00 0.00 C ATOM 494 O ASP A 32 -5.498 -13.239 -10.862 1.00 0.00 O ATOM 495 CB ASP A 32 -6.022 -10.293 -9.921 1.00 0.00 C ATOM 496 CG ASP A 32 -6.966 -9.439 -9.083 1.00 0.00 C ATOM 497 OD1 ASP A 32 -7.945 -9.978 -8.593 1.00 0.00 O ATOM 498 OD2 ASP A 32 -6.696 -8.257 -8.941 1.00 0.00 O ATOM 0 H ASP A 32 -4.601 -10.224 -7.912 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.548 -12.058 -8.801 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.125 -9.725 -10.166 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.499 -10.558 -10.865 1.00 0.00 H new ATOM 503 N VAL A 33 -3.565 -12.502 -9.977 1.00 0.00 N ATOM 504 CA VAL A 33 -2.739 -13.372 -10.807 1.00 0.00 C ATOM 505 C VAL A 33 -3.186 -14.825 -10.668 1.00 0.00 C ATOM 506 O VAL A 33 -2.881 -15.661 -11.519 1.00 0.00 O ATOM 507 CB VAL A 33 -1.271 -13.248 -10.395 1.00 0.00 C ATOM 508 CG1 VAL A 33 -1.018 -14.089 -9.144 1.00 0.00 C ATOM 509 CG2 VAL A 33 -0.380 -13.747 -11.534 1.00 0.00 C ATOM 0 H VAL A 33 -3.043 -11.905 -9.335 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.852 -13.065 -11.847 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.040 -12.204 -10.182 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.028 -14.000 -8.851 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.653 -13.734 -8.332 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.248 -15.133 -9.355 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.667 -13.659 -11.242 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.611 -14.791 -11.746 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.559 -13.147 -12.426 1.00 0.00 H new ATOM 519 N LEU A 34 -3.910 -15.116 -9.593 1.00 0.00 N ATOM 520 CA LEU A 34 -4.385 -16.474 -9.349 1.00 0.00 C ATOM 521 C LEU A 34 -5.537 -16.815 -10.290 1.00 0.00 C ATOM 522 O LEU A 34 -5.527 -17.857 -10.945 1.00 0.00 O ATOM 523 CB LEU A 34 -4.852 -16.611 -7.899 1.00 0.00 C ATOM 524 CG LEU A 34 -3.706 -16.238 -6.956 1.00 0.00 C ATOM 525 CD1 LEU A 34 -4.197 -16.295 -5.509 1.00 0.00 C ATOM 526 CD2 LEU A 34 -2.551 -17.226 -7.143 1.00 0.00 C ATOM 0 H LEU A 34 -4.179 -14.437 -8.882 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.563 -17.165 -9.533 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.710 -15.963 -7.719 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.178 -17.633 -7.706 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.362 -15.229 -7.183 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.381 -16.029 -4.837 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.020 -15.593 -5.376 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.541 -17.304 -5.281 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.734 -16.962 -6.472 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.895 -18.235 -6.916 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.201 -17.186 -8.174 1.00 0.00 H new ATOM 538 N PHE A 35 -6.526 -15.930 -10.352 1.00 0.00 N ATOM 539 CA PHE A 35 -7.691 -16.157 -11.199 1.00 0.00 C ATOM 540 C PHE A 35 -7.354 -15.873 -12.660 1.00 0.00 C ATOM 541 O PHE A 35 -8.151 -16.152 -13.556 1.00 0.00 O ATOM 542 CB PHE A 35 -8.845 -15.259 -10.754 1.00 0.00 C ATOM 543 CG PHE A 35 -9.397 -15.759 -9.441 1.00 0.00 C ATOM 544 CD1 PHE A 35 -8.810 -15.357 -8.236 1.00 0.00 C ATOM 545 CD2 PHE A 35 -10.496 -16.627 -9.429 1.00 0.00 C ATOM 546 CE1 PHE A 35 -9.321 -15.820 -7.018 1.00 0.00 C ATOM 547 CE2 PHE A 35 -11.007 -17.091 -8.212 1.00 0.00 C ATOM 548 CZ PHE A 35 -10.419 -16.687 -7.006 1.00 0.00 C ATOM 0 H PHE A 35 -6.545 -15.054 -9.829 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.989 -17.201 -11.103 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.499 -14.231 -10.647 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.629 -15.254 -11.512 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.962 -14.689 -8.246 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -10.949 -16.938 -10.359 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.868 -15.508 -6.088 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -11.854 -17.760 -8.202 1.00 0.00 H new ATOM 0 HZ PHE A 35 -10.814 -17.045 -6.067 1.00 0.00 H new ATOM 558 N ILE A 36 -6.171 -15.315 -12.891 1.00 0.00 N ATOM 559 CA ILE A 36 -5.735 -15.006 -14.249 1.00 0.00 C ATOM 560 C ILE A 36 -4.731 -16.044 -14.739 1.00 0.00 C ATOM 561 O ILE A 36 -5.070 -16.922 -15.532 1.00 0.00 O ATOM 562 CB ILE A 36 -5.096 -13.617 -14.288 1.00 0.00 C ATOM 563 CG1 ILE A 36 -6.125 -12.571 -13.848 1.00 0.00 C ATOM 564 CG2 ILE A 36 -4.634 -13.307 -15.713 1.00 0.00 C ATOM 565 CD1 ILE A 36 -5.407 -11.270 -13.483 1.00 0.00 C ATOM 0 H ILE A 36 -5.501 -15.069 -12.162 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.607 -15.024 -14.903 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.239 -13.592 -13.615 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.841 -12.391 -14.649 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -6.690 -12.939 -12.992 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.179 -12.317 -15.741 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.903 -14.052 -16.029 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.491 -13.331 -16.387 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -6.139 -10.526 -13.170 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.708 -11.457 -12.668 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.862 -10.900 -14.351 1.00 0.00 H new ATOM 577 N ALA A 37 -3.495 -15.935 -14.263 1.00 0.00 N ATOM 578 CA ALA A 37 -2.449 -16.869 -14.664 1.00 0.00 C ATOM 579 C ALA A 37 -2.353 -18.025 -13.673 1.00 0.00 C ATOM 580 O ALA A 37 -2.802 -17.917 -12.531 1.00 0.00 O ATOM 581 CB ALA A 37 -1.102 -16.145 -14.736 1.00 0.00 C ATOM 0 H ALA A 37 -3.195 -15.216 -13.605 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.702 -17.267 -15.647 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.326 -16.849 -15.036 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.161 -15.338 -15.466 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -0.858 -15.732 -13.757 1.00 0.00 H new ATOM 587 N PRO A 38 -1.782 -19.120 -14.093 1.00 0.00 N ATOM 588 CA PRO A 38 -1.619 -20.327 -13.233 1.00 0.00 C ATOM 589 C PRO A 38 -1.274 -19.964 -11.792 1.00 0.00 C ATOM 590 O PRO A 38 -0.852 -18.844 -11.507 1.00 0.00 O ATOM 591 CB PRO A 38 -0.469 -21.090 -13.894 1.00 0.00 C ATOM 592 CG PRO A 38 -0.491 -20.679 -15.330 1.00 0.00 C ATOM 593 CD PRO A 38 -1.227 -19.323 -15.439 1.00 0.00 C ATOM 0 HA PRO A 38 -2.539 -20.908 -13.165 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.485 -20.842 -13.429 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.603 -22.167 -13.792 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.525 -20.591 -15.715 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.996 -21.434 -15.933 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.546 -18.519 -15.717 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.011 -19.352 -16.195 1.00 0.00 H new ATOM 601 N ARG A 39 -1.459 -20.920 -10.885 1.00 0.00 N ATOM 602 CA ARG A 39 -1.164 -20.689 -9.475 1.00 0.00 C ATOM 603 C ARG A 39 0.163 -21.336 -9.093 1.00 0.00 C ATOM 604 O ARG A 39 0.546 -22.365 -9.650 1.00 0.00 O ATOM 605 CB ARG A 39 -2.283 -21.264 -8.607 1.00 0.00 C ATOM 606 CG ARG A 39 -2.997 -22.384 -9.368 1.00 0.00 C ATOM 607 CD ARG A 39 -3.810 -23.230 -8.389 1.00 0.00 C ATOM 608 NE ARG A 39 -2.976 -24.278 -7.812 1.00 0.00 N ATOM 609 CZ ARG A 39 -3.498 -25.437 -7.423 1.00 0.00 C ATOM 610 NH1 ARG A 39 -4.778 -25.652 -7.553 1.00 0.00 N ATOM 611 NH2 ARG A 39 -2.730 -26.360 -6.910 1.00 0.00 N ATOM 0 H ARG A 39 -1.809 -21.854 -11.099 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.092 -19.614 -9.309 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.872 -21.649 -7.674 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.992 -20.480 -8.343 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -3.652 -21.960 -10.129 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.268 -23.008 -9.886 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -4.211 -22.597 -7.597 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -4.662 -23.675 -8.903 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.974 -24.119 -7.705 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.378 -24.931 -7.953 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.179 -26.541 -7.255 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.729 -26.192 -6.808 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.131 -27.249 -6.612 1.00 0.00 H new ATOM 625 N GLU A 40 0.861 -20.726 -8.140 1.00 0.00 N ATOM 626 CA GLU A 40 2.140 -21.257 -7.684 1.00 0.00 C ATOM 627 C GLU A 40 2.002 -21.860 -6.290 1.00 0.00 C ATOM 628 O GLU A 40 1.020 -21.618 -5.589 1.00 0.00 O ATOM 629 CB GLU A 40 3.188 -20.143 -7.660 1.00 0.00 C ATOM 630 CG GLU A 40 2.553 -18.833 -8.128 1.00 0.00 C ATOM 631 CD GLU A 40 2.118 -18.954 -9.585 1.00 0.00 C ATOM 632 OE1 GLU A 40 2.532 -19.904 -10.227 1.00 0.00 O ATOM 633 OE2 GLU A 40 1.379 -18.095 -10.034 1.00 0.00 O ATOM 0 H GLU A 40 0.565 -19.870 -7.672 1.00 0.00 H new ATOM 0 HA GLU A 40 2.457 -22.038 -8.375 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.587 -20.026 -6.652 1.00 0.00 H new ATOM 0 HB3 GLU A 40 4.026 -20.404 -8.306 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.694 -18.592 -7.502 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.265 -18.015 -8.019 1.00 0.00 H new ATOM 640 N PRO A 41 2.969 -22.637 -5.884 1.00 0.00 N ATOM 641 CA PRO A 41 2.975 -23.285 -4.541 1.00 0.00 C ATOM 642 C PRO A 41 2.520 -22.331 -3.440 1.00 0.00 C ATOM 643 O PRO A 41 2.953 -21.180 -3.385 1.00 0.00 O ATOM 644 CB PRO A 41 4.436 -23.694 -4.341 1.00 0.00 C ATOM 645 CG PRO A 41 4.999 -23.841 -5.716 1.00 0.00 C ATOM 646 CD PRO A 41 4.167 -22.981 -6.666 1.00 0.00 C ATOM 0 HA PRO A 41 2.283 -24.125 -4.490 1.00 0.00 H new ATOM 0 HB2 PRO A 41 4.981 -22.940 -3.772 1.00 0.00 H new ATOM 0 HB3 PRO A 41 4.510 -24.628 -3.784 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.043 -23.528 -5.735 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.974 -24.885 -6.028 1.00 0.00 H new ATOM 0 HD2 PRO A 41 4.711 -22.088 -6.975 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.908 -23.526 -7.573 1.00 0.00 H new ATOM 654 N GLY A 42 1.645 -22.817 -2.567 1.00 0.00 N ATOM 655 CA GLY A 42 1.138 -21.998 -1.472 1.00 0.00 C ATOM 656 C GLY A 42 -0.293 -21.549 -1.745 1.00 0.00 C ATOM 657 O GLY A 42 -1.128 -21.518 -0.840 1.00 0.00 O ATOM 0 H GLY A 42 1.274 -23.767 -2.595 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.174 -22.565 -0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.778 -21.126 -1.339 1.00 0.00 H new ATOM 661 N ALA A 43 -0.572 -21.203 -2.998 1.00 0.00 N ATOM 662 CA ALA A 43 -1.906 -20.756 -3.379 1.00 0.00 C ATOM 663 C ALA A 43 -2.885 -21.926 -3.371 1.00 0.00 C ATOM 664 O ALA A 43 -3.520 -22.222 -4.384 1.00 0.00 O ATOM 665 CB ALA A 43 -1.868 -20.128 -4.773 1.00 0.00 C ATOM 0 H ALA A 43 0.104 -21.223 -3.762 1.00 0.00 H new ATOM 0 HA ALA A 43 -2.241 -20.012 -2.656 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.869 -19.797 -5.050 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -1.191 -19.274 -4.769 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -1.517 -20.865 -5.495 1.00 0.00 H new ATOM 671 N VAL A 44 -3.001 -22.588 -2.224 1.00 0.00 N ATOM 672 CA VAL A 44 -3.913 -23.718 -2.094 1.00 0.00 C ATOM 673 C VAL A 44 -5.266 -23.255 -1.564 1.00 0.00 C ATOM 674 O VAL A 44 -5.338 -22.487 -0.604 1.00 0.00 O ATOM 675 CB VAL A 44 -3.320 -24.761 -1.146 1.00 0.00 C ATOM 676 CG1 VAL A 44 -4.168 -26.033 -1.190 1.00 0.00 C ATOM 677 CG2 VAL A 44 -1.889 -25.087 -1.579 1.00 0.00 C ATOM 0 H VAL A 44 -2.479 -22.363 -1.377 1.00 0.00 H new ATOM 0 HA VAL A 44 -4.055 -24.163 -3.079 1.00 0.00 H new ATOM 0 HB VAL A 44 -3.312 -24.366 -0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -3.745 -26.776 -0.514 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -5.188 -25.801 -0.882 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -4.177 -26.429 -2.205 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.465 -25.830 -0.904 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.897 -25.482 -2.595 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.284 -24.181 -1.547 1.00 0.00 H new ATOM 687 N SER A 45 -6.337 -23.728 -2.194 1.00 0.00 N ATOM 688 CA SER A 45 -7.683 -23.355 -1.778 1.00 0.00 C ATOM 689 C SER A 45 -7.807 -23.406 -0.258 1.00 0.00 C ATOM 690 O SER A 45 -7.404 -24.381 0.374 1.00 0.00 O ATOM 691 CB SER A 45 -8.705 -24.302 -2.407 1.00 0.00 C ATOM 692 OG SER A 45 -8.024 -25.281 -3.180 1.00 0.00 O ATOM 0 H SER A 45 -6.299 -24.366 -2.989 1.00 0.00 H new ATOM 0 HA SER A 45 -7.878 -22.336 -2.113 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.298 -24.784 -1.630 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.398 -23.743 -3.036 1.00 0.00 H new ATOM 0 HG SER A 45 -8.676 -25.891 -3.583 1.00 0.00 H new ATOM 698 N TYR A 46 -8.368 -22.348 0.321 1.00 0.00 N ATOM 699 CA TYR A 46 -8.546 -22.286 1.766 1.00 0.00 C ATOM 700 C TYR A 46 -9.829 -21.540 2.117 1.00 0.00 C ATOM 701 O TYR A 46 -10.500 -21.093 1.202 1.00 0.00 O ATOM 702 CB TYR A 46 -7.350 -21.582 2.410 1.00 0.00 C ATOM 703 CG TYR A 46 -7.246 -21.990 3.861 1.00 0.00 C ATOM 704 CD1 TYR A 46 -6.964 -23.320 4.194 1.00 0.00 C ATOM 705 CD2 TYR A 46 -7.431 -21.039 4.871 1.00 0.00 C ATOM 706 CE1 TYR A 46 -6.866 -23.699 5.538 1.00 0.00 C ATOM 707 CE2 TYR A 46 -7.334 -21.418 6.215 1.00 0.00 C ATOM 708 CZ TYR A 46 -7.052 -22.747 6.548 1.00 0.00 C ATOM 709 OH TYR A 46 -6.957 -23.121 7.874 1.00 0.00 O ATOM 710 OXT TYR A 46 -10.120 -21.423 3.296 1.00 0.00 O ATOM 0 H TYR A 46 -8.704 -21.529 -0.185 1.00 0.00 H new ATOM 0 HA TYR A 46 -8.616 -23.304 2.148 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -6.433 -21.843 1.881 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -7.466 -20.501 2.333 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -6.822 -24.054 3.414 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -7.649 -20.013 4.613 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.647 -24.725 5.796 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.477 -20.684 6.995 1.00 0.00 H new ATOM 0 HH TYR A 46 -7.112 -22.340 8.446 1.00 0.00 H new TER 720 TYR A 46