USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=12 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+ 167:sc=-0.00162 (180deg=-0.169) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 78:sc= 0.169 USER MOD Single : A 11 THR OG1 : rot 77:sc= 0.17 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 77:sc= 0.296 USER MOD Single : A 28 ASN :FLIP amide:sc= -2.87 F(o=-6.2!,f=-2.9) USER MOD Single : A 30 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.612) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.322 29.769 13.492 1.00 0.00 N ATOM 2 CA ALA A 1 2.528 29.081 12.186 1.00 0.00 C ATOM 3 C ALA A 1 1.558 27.912 12.072 1.00 0.00 C ATOM 4 O ALA A 1 1.920 26.837 11.590 1.00 0.00 O ATOM 5 CB ALA A 1 3.970 28.575 12.103 1.00 0.00 C ATOM 0 H1 ALA A 1 3.114 30.418 13.671 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.433 30.307 13.464 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.275 29.062 14.253 1.00 0.00 H new ATOM 0 HA ALA A 1 2.345 29.778 11.368 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.124 28.071 11.149 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.657 29.418 12.184 1.00 0.00 H new ATOM 0 HB3 ALA A 1 4.157 27.875 12.917 1.00 0.00 H new ATOM 11 N SER A 2 0.325 28.127 12.519 1.00 0.00 N ATOM 12 CA SER A 2 -0.692 27.082 12.462 1.00 0.00 C ATOM 13 C SER A 2 -1.023 26.734 11.014 1.00 0.00 C ATOM 14 O SER A 2 -1.095 25.562 10.649 1.00 0.00 O ATOM 15 CB SER A 2 -1.960 27.548 13.179 1.00 0.00 C ATOM 16 OG SER A 2 -2.406 26.521 14.055 1.00 0.00 O ATOM 0 H SER A 2 0.007 29.008 12.922 1.00 0.00 H new ATOM 0 HA SER A 2 -0.301 26.193 12.957 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.760 28.460 13.741 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.737 27.785 12.452 1.00 0.00 H new ATOM 0 HG SER A 2 -3.218 26.816 14.518 1.00 0.00 H new ATOM 22 N LYS A 3 -1.226 27.764 10.196 1.00 0.00 N ATOM 23 CA LYS A 3 -1.549 27.558 8.788 1.00 0.00 C ATOM 24 C LYS A 3 -0.480 26.703 8.114 1.00 0.00 C ATOM 25 O LYS A 3 -0.791 25.808 7.328 1.00 0.00 O ATOM 26 CB LYS A 3 -1.650 28.908 8.072 1.00 0.00 C ATOM 27 CG LYS A 3 -3.040 29.505 8.294 1.00 0.00 C ATOM 28 CD LYS A 3 -2.974 31.024 8.138 1.00 0.00 C ATOM 29 CE LYS A 3 -4.392 31.599 8.108 1.00 0.00 C ATOM 30 NZ LYS A 3 -4.342 33.062 8.391 1.00 0.00 N ATOM 0 H LYS A 3 -1.173 28.742 10.481 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.506 27.041 8.726 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.887 29.589 8.449 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.464 28.780 7.006 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.746 29.086 7.577 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.404 29.246 9.288 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.411 31.460 8.963 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.446 31.283 7.220 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.847 31.422 7.134 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -5.015 31.096 8.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -5.306 33.453 8.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.924 33.220 9.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.761 33.535 7.670 1.00 0.00 H new ATOM 44 N GLU A 4 0.780 26.988 8.428 1.00 0.00 N ATOM 45 CA GLU A 4 1.890 26.241 7.846 1.00 0.00 C ATOM 46 C GLU A 4 1.821 24.771 8.242 1.00 0.00 C ATOM 47 O GLU A 4 1.910 23.886 7.393 1.00 0.00 O ATOM 48 CB GLU A 4 3.219 26.836 8.315 1.00 0.00 C ATOM 49 CG GLU A 4 3.973 27.417 7.117 1.00 0.00 C ATOM 50 CD GLU A 4 4.383 26.295 6.167 1.00 0.00 C ATOM 51 OE1 GLU A 4 4.009 25.164 6.423 1.00 0.00 O ATOM 52 OE2 GLU A 4 5.067 26.587 5.199 1.00 0.00 O ATOM 0 H GLU A 4 1.057 27.725 9.077 1.00 0.00 H new ATOM 0 HA GLU A 4 1.819 26.313 6.761 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.039 27.614 9.056 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.822 26.068 8.799 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.343 28.136 6.594 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.856 27.957 7.459 1.00 0.00 H new ATOM 59 N LEU A 5 1.664 24.519 9.538 1.00 0.00 N ATOM 60 CA LEU A 5 1.587 23.149 10.031 1.00 0.00 C ATOM 61 C LEU A 5 0.440 22.401 9.360 1.00 0.00 C ATOM 62 O LEU A 5 0.604 21.264 8.919 1.00 0.00 O ATOM 63 CB LEU A 5 1.379 23.146 11.547 1.00 0.00 C ATOM 64 CG LEU A 5 2.705 23.448 12.243 1.00 0.00 C ATOM 65 CD1 LEU A 5 2.439 24.232 13.531 1.00 0.00 C ATOM 66 CD2 LEU A 5 3.410 22.133 12.584 1.00 0.00 C ATOM 0 H LEU A 5 1.588 25.237 10.258 1.00 0.00 H new ATOM 0 HA LEU A 5 2.525 22.647 9.792 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.633 23.891 11.824 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.998 22.177 11.871 1.00 0.00 H new ATOM 0 HG LEU A 5 3.337 24.040 11.581 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.385 24.448 14.028 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.934 25.168 13.290 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.808 23.640 14.194 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.357 22.346 13.081 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.777 21.542 13.246 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.599 21.573 11.668 1.00 0.00 H new ATOM 78 N GLU A 6 -0.718 23.048 9.287 1.00 0.00 N ATOM 79 CA GLU A 6 -1.887 22.435 8.666 1.00 0.00 C ATOM 80 C GLU A 6 -1.580 22.030 7.229 1.00 0.00 C ATOM 81 O GLU A 6 -1.893 20.917 6.807 1.00 0.00 O ATOM 82 CB GLU A 6 -3.061 23.417 8.683 1.00 0.00 C ATOM 83 CG GLU A 6 -3.687 23.442 10.079 1.00 0.00 C ATOM 84 CD GLU A 6 -4.828 22.435 10.156 1.00 0.00 C ATOM 85 OE1 GLU A 6 -4.565 21.296 10.505 1.00 0.00 O ATOM 86 OE2 GLU A 6 -5.950 22.817 9.866 1.00 0.00 O ATOM 0 H GLU A 6 -0.872 23.990 9.647 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.151 21.543 9.233 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.718 24.415 8.409 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.806 23.122 7.944 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.932 23.207 10.829 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.058 24.442 10.302 1.00 0.00 H new ATOM 93 N LEU A 7 -0.966 22.941 6.482 1.00 0.00 N ATOM 94 CA LEU A 7 -0.622 22.670 5.091 1.00 0.00 C ATOM 95 C LEU A 7 0.359 21.505 4.995 1.00 0.00 C ATOM 96 O LEU A 7 0.190 20.607 4.171 1.00 0.00 O ATOM 97 CB LEU A 7 0.004 23.913 4.455 1.00 0.00 C ATOM 98 CG LEU A 7 -0.703 24.227 3.133 1.00 0.00 C ATOM 99 CD1 LEU A 7 -2.147 24.668 3.400 1.00 0.00 C ATOM 100 CD2 LEU A 7 0.044 25.352 2.414 1.00 0.00 C ATOM 0 H LEU A 7 -0.698 23.868 6.813 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.536 22.407 4.559 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.079 24.762 5.134 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.067 23.748 4.280 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.712 23.331 2.512 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.641 24.889 2.454 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.683 23.868 3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.145 25.561 4.025 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.457 25.578 1.473 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.053 26.242 3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.069 25.039 2.214 1.00 0.00 H new ATOM 112 N ILE A 8 1.386 21.531 5.836 1.00 0.00 N ATOM 113 CA ILE A 8 2.391 20.475 5.831 1.00 0.00 C ATOM 114 C ILE A 8 1.754 19.118 6.105 1.00 0.00 C ATOM 115 O ILE A 8 2.022 18.144 5.404 1.00 0.00 O ATOM 116 CB ILE A 8 3.455 20.764 6.892 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.177 22.075 6.550 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.457 19.607 6.940 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.375 21.800 5.635 1.00 0.00 C ATOM 0 H ILE A 8 1.544 22.266 6.525 1.00 0.00 H new ATOM 0 HA ILE A 8 2.855 20.449 4.845 1.00 0.00 H new ATOM 0 HB ILE A 8 2.981 20.864 7.869 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.486 22.761 6.060 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.514 22.562 7.465 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.215 19.813 7.696 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.935 18.684 7.192 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.935 19.499 5.967 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.877 22.739 5.401 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.072 21.131 6.140 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.029 21.334 4.712 1.00 0.00 H new ATOM 131 N THR A 9 0.911 19.060 7.130 1.00 0.00 N ATOM 132 CA THR A 9 0.244 17.812 7.485 1.00 0.00 C ATOM 133 C THR A 9 -0.619 17.320 6.328 1.00 0.00 C ATOM 134 O THR A 9 -0.596 16.140 5.982 1.00 0.00 O ATOM 135 CB THR A 9 -0.632 18.021 8.721 1.00 0.00 C ATOM 136 OG1 THR A 9 0.191 18.334 9.834 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.422 16.744 9.010 1.00 0.00 C ATOM 0 H THR A 9 0.675 19.854 7.725 1.00 0.00 H new ATOM 0 HA THR A 9 1.006 17.063 7.702 1.00 0.00 H new ATOM 0 HB THR A 9 -1.327 18.841 8.541 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.476 19.270 9.777 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.046 16.894 9.891 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.054 16.505 8.154 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.730 15.921 9.191 1.00 0.00 H new ATOM 145 N LEU A 10 -1.384 18.230 5.738 1.00 0.00 N ATOM 146 CA LEU A 10 -2.254 17.871 4.626 1.00 0.00 C ATOM 147 C LEU A 10 -1.449 17.250 3.491 1.00 0.00 C ATOM 148 O LEU A 10 -1.855 16.248 2.906 1.00 0.00 O ATOM 149 CB LEU A 10 -2.991 19.113 4.116 1.00 0.00 C ATOM 150 CG LEU A 10 -4.461 19.078 4.552 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.173 17.888 3.898 1.00 0.00 C ATOM 152 CD2 LEU A 10 -4.539 18.947 6.076 1.00 0.00 C ATOM 0 H LEU A 10 -1.420 19.213 6.008 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.980 17.139 4.980 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.512 20.013 4.502 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.928 19.160 3.029 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.949 20.001 4.239 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.216 17.870 4.213 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.123 17.985 2.814 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.687 16.961 4.202 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.584 18.922 6.386 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.046 18.026 6.388 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.043 19.799 6.540 1.00 0.00 H new ATOM 164 N THR A 11 -0.307 17.852 3.183 1.00 0.00 N ATOM 165 CA THR A 11 0.543 17.347 2.114 1.00 0.00 C ATOM 166 C THR A 11 1.050 15.949 2.447 1.00 0.00 C ATOM 167 O THR A 11 1.026 15.051 1.606 1.00 0.00 O ATOM 168 CB THR A 11 1.731 18.288 1.904 1.00 0.00 C ATOM 169 OG1 THR A 11 1.260 19.543 1.435 1.00 0.00 O ATOM 170 CG2 THR A 11 2.688 17.683 0.877 1.00 0.00 C ATOM 0 H THR A 11 0.049 18.684 3.654 1.00 0.00 H new ATOM 0 HA THR A 11 -0.047 17.297 1.199 1.00 0.00 H new ATOM 0 HB THR A 11 2.257 18.427 2.848 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.870 20.045 2.181 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.534 18.354 0.728 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.048 16.720 1.239 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.165 17.543 -0.069 1.00 0.00 H new ATOM 178 N VAL A 12 1.510 15.770 3.679 1.00 0.00 N ATOM 179 CA VAL A 12 2.023 14.476 4.112 1.00 0.00 C ATOM 180 C VAL A 12 0.930 13.412 4.049 1.00 0.00 C ATOM 181 O VAL A 12 1.203 12.242 3.800 1.00 0.00 O ATOM 182 CB VAL A 12 2.551 14.579 5.545 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.879 13.183 6.074 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.817 15.439 5.558 1.00 0.00 C ATOM 0 H VAL A 12 1.539 16.499 4.392 1.00 0.00 H new ATOM 0 HA VAL A 12 2.833 14.187 3.442 1.00 0.00 H new ATOM 0 HB VAL A 12 1.791 15.036 6.179 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.255 13.260 7.094 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.978 12.569 6.064 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.638 12.723 5.441 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.195 15.514 6.577 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.575 14.981 4.923 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.584 16.436 5.183 1.00 0.00 H new ATOM 194 N GLY A 13 -0.307 13.830 4.278 1.00 0.00 N ATOM 195 CA GLY A 13 -1.441 12.911 4.253 1.00 0.00 C ATOM 196 C GLY A 13 -1.781 12.497 2.830 1.00 0.00 C ATOM 197 O GLY A 13 -2.001 11.321 2.545 1.00 0.00 O ATOM 0 H GLY A 13 -0.553 14.798 4.483 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.209 12.027 4.846 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.307 13.386 4.714 1.00 0.00 H new ATOM 201 N PHE A 14 -1.818 13.478 1.942 1.00 0.00 N ATOM 202 CA PHE A 14 -2.130 13.224 0.546 1.00 0.00 C ATOM 203 C PHE A 14 -1.020 12.409 -0.086 1.00 0.00 C ATOM 204 O PHE A 14 -1.259 11.594 -0.977 1.00 0.00 O ATOM 205 CB PHE A 14 -2.294 14.548 -0.208 1.00 0.00 C ATOM 206 CG PHE A 14 -2.635 14.265 -1.653 1.00 0.00 C ATOM 207 CD1 PHE A 14 -3.905 13.781 -1.989 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.682 14.484 -2.654 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.220 13.515 -3.328 1.00 0.00 C ATOM 210 CE2 PHE A 14 -1.997 14.218 -3.991 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.266 13.732 -4.329 1.00 0.00 C ATOM 0 H PHE A 14 -1.636 14.457 2.164 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.065 12.667 0.488 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.081 15.146 0.252 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.374 15.130 -0.147 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.641 13.613 -1.217 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.703 14.859 -2.394 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.200 13.142 -3.588 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.261 14.388 -4.763 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.508 13.525 -5.361 1.00 0.00 H new ATOM 221 N GLY A 15 0.197 12.628 0.393 1.00 0.00 N ATOM 222 CA GLY A 15 1.345 11.898 -0.130 1.00 0.00 C ATOM 223 C GLY A 15 1.319 10.455 0.350 1.00 0.00 C ATOM 224 O GLY A 15 1.651 9.533 -0.395 1.00 0.00 O ATOM 0 H GLY A 15 0.414 13.296 1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.336 11.926 -1.220 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.268 12.379 0.194 1.00 0.00 H new ATOM 228 N ILE A 16 0.906 10.262 1.596 1.00 0.00 N ATOM 229 CA ILE A 16 0.835 8.918 2.154 1.00 0.00 C ATOM 230 C ILE A 16 -0.300 8.139 1.510 1.00 0.00 C ATOM 231 O ILE A 16 -0.178 6.942 1.255 1.00 0.00 O ATOM 232 CB ILE A 16 0.623 8.986 3.661 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.911 9.456 4.334 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.249 7.602 4.191 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.585 10.007 5.722 1.00 0.00 C ATOM 0 H ILE A 16 0.619 11.007 2.231 1.00 0.00 H new ATOM 0 HA ILE A 16 1.776 8.407 1.949 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.182 9.687 3.881 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.615 8.628 4.415 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.391 10.225 3.729 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.098 7.654 5.269 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.670 7.265 3.712 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.052 6.899 3.971 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.503 10.343 6.205 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.896 10.846 5.628 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.124 9.225 6.325 1.00 0.00 H new ATOM 247 N LEU A 17 -1.403 8.827 1.251 1.00 0.00 N ATOM 248 CA LEU A 17 -2.558 8.186 0.633 1.00 0.00 C ATOM 249 C LEU A 17 -2.188 7.651 -0.746 1.00 0.00 C ATOM 250 O LEU A 17 -2.569 6.537 -1.108 1.00 0.00 O ATOM 251 CB LEU A 17 -3.710 9.187 0.510 1.00 0.00 C ATOM 252 CG LEU A 17 -4.949 8.664 1.247 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.382 7.325 0.650 1.00 0.00 C ATOM 254 CD2 LEU A 17 -4.632 8.488 2.737 1.00 0.00 C ATOM 0 H LEU A 17 -1.524 9.819 1.456 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.874 7.354 1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.411 10.149 0.925 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.946 9.353 -0.541 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.760 9.384 1.136 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.263 6.959 1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.621 7.457 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.572 6.603 0.751 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.516 8.116 3.256 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.816 7.775 2.854 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.339 9.448 3.162 1.00 0.00 H new ATOM 266 N ILE A 18 -1.443 8.439 -1.511 1.00 0.00 N ATOM 267 CA ILE A 18 -1.029 8.017 -2.841 1.00 0.00 C ATOM 268 C ILE A 18 -0.109 6.805 -2.746 1.00 0.00 C ATOM 269 O ILE A 18 -0.170 5.899 -3.577 1.00 0.00 O ATOM 270 CB ILE A 18 -0.305 9.164 -3.547 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.296 10.306 -3.814 1.00 0.00 C ATOM 272 CG2 ILE A 18 0.287 8.661 -4.864 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.979 10.112 -5.170 1.00 0.00 C ATOM 0 H ILE A 18 -1.116 9.365 -1.236 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.914 7.743 -3.415 1.00 0.00 H new ATOM 0 HB ILE A 18 0.502 9.534 -2.914 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.045 10.338 -3.023 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.773 11.262 -3.796 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.803 9.479 -5.367 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.994 7.856 -4.661 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.513 8.289 -5.504 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.679 10.929 -5.345 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.226 10.103 -5.958 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.519 9.165 -5.173 1.00 0.00 H new ATOM 285 N PHE A 19 0.739 6.792 -1.725 1.00 0.00 N ATOM 286 CA PHE A 19 1.662 5.680 -1.530 1.00 0.00 C ATOM 287 C PHE A 19 0.910 4.423 -1.106 1.00 0.00 C ATOM 288 O PHE A 19 1.163 3.333 -1.617 1.00 0.00 O ATOM 289 CB PHE A 19 2.697 6.044 -0.464 1.00 0.00 C ATOM 290 CG PHE A 19 4.086 5.799 -1.004 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.538 6.519 -2.115 1.00 0.00 C ATOM 292 CD2 PHE A 19 4.921 4.852 -0.397 1.00 0.00 C ATOM 293 CE1 PHE A 19 5.825 6.293 -2.620 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.207 4.627 -0.901 1.00 0.00 C ATOM 295 CZ PHE A 19 6.659 5.348 -2.014 1.00 0.00 C ATOM 0 H PHE A 19 0.807 7.531 -1.025 1.00 0.00 H new ATOM 0 HA PHE A 19 2.167 5.482 -2.475 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.586 7.090 -0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.534 5.448 0.434 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.895 7.249 -2.583 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.572 4.295 0.460 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.173 6.849 -3.478 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.851 3.898 -0.432 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.651 5.174 -2.404 1.00 0.00 H new ATOM 305 N SER A 20 -0.015 4.578 -0.165 1.00 0.00 N ATOM 306 CA SER A 20 -0.789 3.442 0.320 1.00 0.00 C ATOM 307 C SER A 20 -1.634 2.845 -0.798 1.00 0.00 C ATOM 308 O SER A 20 -1.817 1.629 -0.869 1.00 0.00 O ATOM 309 CB SER A 20 -1.686 3.875 1.481 1.00 0.00 C ATOM 310 OG SER A 20 -1.272 3.207 2.666 1.00 0.00 O ATOM 0 H SER A 20 -0.245 5.470 0.273 1.00 0.00 H new ATOM 0 HA SER A 20 -0.094 2.679 0.670 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.627 4.955 1.618 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.727 3.638 1.260 1.00 0.00 H new ATOM 0 HG SER A 20 -1.843 3.483 3.413 1.00 0.00 H new ATOM 316 N LEU A 21 -2.146 3.699 -1.673 1.00 0.00 N ATOM 317 CA LEU A 21 -2.961 3.245 -2.778 1.00 0.00 C ATOM 318 C LEU A 21 -2.134 2.421 -3.756 1.00 0.00 C ATOM 319 O LEU A 21 -2.604 1.414 -4.286 1.00 0.00 O ATOM 320 CB LEU A 21 -3.543 4.458 -3.495 1.00 0.00 C ATOM 321 CG LEU A 21 -4.350 3.988 -4.696 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.675 4.746 -4.745 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.559 4.252 -5.977 1.00 0.00 C ATOM 0 H LEU A 21 -2.008 4.709 -1.635 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.763 2.616 -2.392 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.177 5.028 -2.816 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.743 5.124 -3.817 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.547 2.920 -4.608 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.255 4.410 -5.605 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.238 4.555 -3.831 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.480 5.815 -4.834 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.137 3.915 -6.838 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.361 5.320 -6.069 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.614 3.709 -5.940 1.00 0.00 H new ATOM 335 N ILE A 22 -0.904 2.854 -3.990 1.00 0.00 N ATOM 336 CA ILE A 22 -0.022 2.143 -4.912 1.00 0.00 C ATOM 337 C ILE A 22 0.356 0.781 -4.344 1.00 0.00 C ATOM 338 O ILE A 22 0.530 -0.185 -5.085 1.00 0.00 O ATOM 339 CB ILE A 22 1.241 2.964 -5.175 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.878 4.204 -5.996 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.246 2.115 -5.958 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.009 5.229 -5.900 1.00 0.00 C ATOM 0 H ILE A 22 -0.495 3.684 -3.561 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.553 1.997 -5.852 1.00 0.00 H new ATOM 0 HB ILE A 22 1.682 3.269 -4.226 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.711 3.928 -7.037 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.052 4.637 -5.628 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.147 2.699 -6.146 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.503 1.228 -5.378 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.805 1.812 -6.908 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.750 6.112 -6.485 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.155 5.514 -4.858 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.929 4.793 -6.289 1.00 0.00 H new ATOM 354 N VAL A 23 0.472 0.711 -3.023 1.00 0.00 N ATOM 355 CA VAL A 23 0.825 -0.538 -2.357 1.00 0.00 C ATOM 356 C VAL A 23 -0.307 -1.551 -2.493 1.00 0.00 C ATOM 357 O VAL A 23 -0.074 -2.720 -2.803 1.00 0.00 O ATOM 358 CB VAL A 23 1.102 -0.276 -0.876 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.473 -1.587 -0.184 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.261 0.714 -0.740 1.00 0.00 C ATOM 0 H VAL A 23 0.328 1.501 -2.394 1.00 0.00 H new ATOM 0 HA VAL A 23 1.720 -0.943 -2.828 1.00 0.00 H new ATOM 0 HB VAL A 23 0.209 0.141 -0.411 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.670 -1.398 0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.649 -2.294 -0.278 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.365 -2.005 -0.651 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.458 0.901 0.316 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.153 0.297 -1.207 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.999 1.651 -1.231 1.00 0.00 H new ATOM 370 N THR A 24 -1.533 -1.094 -2.265 1.00 0.00 N ATOM 371 CA THR A 24 -2.693 -1.968 -2.371 1.00 0.00 C ATOM 372 C THR A 24 -2.889 -2.420 -3.814 1.00 0.00 C ATOM 373 O THR A 24 -3.366 -3.525 -4.070 1.00 0.00 O ATOM 374 CB THR A 24 -3.944 -1.235 -1.884 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.845 -1.014 -0.483 1.00 0.00 O ATOM 376 CG2 THR A 24 -5.185 -2.079 -2.181 1.00 0.00 C ATOM 0 H THR A 24 -1.748 -0.131 -2.008 1.00 0.00 H new ATOM 0 HA THR A 24 -2.525 -2.847 -1.748 1.00 0.00 H new ATOM 0 HB THR A 24 -4.027 -0.279 -2.400 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.645 -0.543 -0.169 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.074 -1.554 -1.833 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.261 -2.249 -3.255 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.105 -3.037 -1.667 1.00 0.00 H new ATOM 384 N TYR A 25 -2.514 -1.556 -4.752 1.00 0.00 N ATOM 385 CA TYR A 25 -2.651 -1.875 -6.171 1.00 0.00 C ATOM 386 C TYR A 25 -1.715 -3.016 -6.554 1.00 0.00 C ATOM 387 O TYR A 25 -2.119 -3.961 -7.232 1.00 0.00 O ATOM 388 CB TYR A 25 -2.332 -0.643 -7.021 1.00 0.00 C ATOM 389 CG TYR A 25 -2.572 -0.959 -8.478 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.854 -0.820 -9.023 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.513 -1.392 -9.285 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.078 -1.112 -10.374 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.736 -1.684 -10.637 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.018 -1.545 -11.181 1.00 0.00 C ATOM 395 OH TYR A 25 -3.239 -1.833 -12.513 1.00 0.00 O ATOM 0 H TYR A 25 -2.116 -0.637 -4.559 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.680 -2.184 -6.356 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.956 0.196 -6.713 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.295 -0.342 -6.869 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.671 -0.487 -8.401 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.524 -1.501 -8.865 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.067 -1.003 -10.794 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.918 -2.016 -11.260 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.399 -2.119 -12.930 1.00 0.00 H new ATOM 405 N CYS A 26 -0.465 -2.923 -6.112 1.00 0.00 N ATOM 406 CA CYS A 26 0.517 -3.954 -6.415 1.00 0.00 C ATOM 407 C CYS A 26 0.074 -5.297 -5.848 1.00 0.00 C ATOM 408 O CYS A 26 0.237 -6.336 -6.487 1.00 0.00 O ATOM 409 CB CYS A 26 1.872 -3.574 -5.819 1.00 0.00 C ATOM 410 SG CYS A 26 2.556 -2.163 -6.722 1.00 0.00 S ATOM 0 H CYS A 26 -0.112 -2.150 -5.548 1.00 0.00 H new ATOM 0 HA CYS A 26 0.605 -4.038 -7.498 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.760 -3.324 -4.764 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.556 -4.421 -5.875 1.00 0.00 H new ATOM 0 HG CYS A 26 1.950 -1.075 -6.350 1.00 0.00 H new ATOM 416 N ILE A 27 -0.490 -5.266 -4.644 1.00 0.00 N ATOM 417 CA ILE A 27 -0.953 -6.494 -4.004 1.00 0.00 C ATOM 418 C ILE A 27 -2.113 -7.096 -4.788 1.00 0.00 C ATOM 419 O ILE A 27 -2.141 -8.297 -5.052 1.00 0.00 O ATOM 420 CB ILE A 27 -1.395 -6.206 -2.569 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.169 -5.861 -1.720 1.00 0.00 C ATOM 422 CG2 ILE A 27 -2.082 -7.444 -1.987 1.00 0.00 C ATOM 423 CD1 ILE A 27 -0.619 -5.177 -0.428 1.00 0.00 C ATOM 0 H ILE A 27 -0.636 -4.417 -4.098 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.129 -7.207 -3.988 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.092 -5.368 -2.565 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.392 -6.766 -1.488 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.500 -5.205 -2.277 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.397 -7.238 -0.964 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.954 -7.694 -2.592 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.385 -8.282 -1.990 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.254 -4.931 0.177 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.162 -4.263 -0.670 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.270 -5.848 0.131 1.00 0.00 H new ATOM 435 N ASN A 28 -3.068 -6.252 -5.161 1.00 0.00 N ATOM 436 CA ASN A 28 -4.224 -6.714 -5.918 1.00 0.00 C ATOM 437 C ASN A 28 -3.776 -7.490 -7.152 1.00 0.00 C ATOM 438 O ASN A 28 -4.360 -8.514 -7.502 1.00 0.00 O ATOM 439 CB ASN A 28 -5.078 -5.518 -6.343 1.00 0.00 C ATOM 440 CG ASN A 28 -5.837 -4.965 -5.142 1.00 0.00 C ATOM 441 OD1 ASN A 28 -5.672 -3.716 -4.799 1.00 0.00 O flip ATOM 442 ND2 ASN A 28 -6.598 -5.688 -4.499 1.00 0.00 N flip ATOM 0 H ASN A 28 -3.065 -5.253 -4.954 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.816 -7.374 -5.283 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.444 -4.742 -6.771 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.781 -5.820 -7.120 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.725 -6.663 -4.769 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.102 -5.312 -3.696 1.00 0.00 H new ATOM 449 N ALA A 29 -2.732 -6.996 -7.810 1.00 0.00 N ATOM 450 CA ALA A 29 -2.218 -7.654 -9.005 1.00 0.00 C ATOM 451 C ALA A 29 -1.581 -8.994 -8.655 1.00 0.00 C ATOM 452 O ALA A 29 -1.876 -10.015 -9.277 1.00 0.00 O ATOM 453 CB ALA A 29 -1.183 -6.759 -9.689 1.00 0.00 C ATOM 0 H ALA A 29 -2.230 -6.151 -7.539 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.053 -7.831 -9.683 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.804 -7.258 -10.581 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.648 -5.815 -9.971 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.358 -6.566 -9.003 1.00 0.00 H new ATOM 459 N LYS A 30 -0.707 -8.982 -7.660 1.00 0.00 N ATOM 460 CA LYS A 30 -0.030 -10.204 -7.235 1.00 0.00 C ATOM 461 C LYS A 30 -1.043 -11.249 -6.779 1.00 0.00 C ATOM 462 O LYS A 30 -0.791 -12.451 -6.866 1.00 0.00 O ATOM 463 CB LYS A 30 0.937 -9.894 -6.091 1.00 0.00 C ATOM 464 CG LYS A 30 2.118 -9.083 -6.627 1.00 0.00 C ATOM 465 CD LYS A 30 2.832 -8.391 -5.464 1.00 0.00 C ATOM 466 CE LYS A 30 4.277 -8.079 -5.862 1.00 0.00 C ATOM 467 NZ LYS A 30 4.312 -7.561 -7.260 1.00 0.00 N ATOM 0 H LYS A 30 -0.449 -8.148 -7.133 1.00 0.00 H new ATOM 0 HA LYS A 30 0.527 -10.602 -8.084 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.424 -9.335 -5.308 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.293 -10.820 -5.640 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.811 -9.737 -7.156 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.768 -8.342 -7.345 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.310 -7.471 -5.199 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.817 -9.031 -4.582 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.701 -7.342 -5.180 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.889 -8.977 -5.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.184 -7.014 -7.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.288 -8.359 -7.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.488 -6.948 -7.424 1.00 0.00 H new ATOM 481 N ALA A 31 -2.186 -10.780 -6.290 1.00 0.00 N ATOM 482 CA ALA A 31 -3.229 -11.683 -5.817 1.00 0.00 C ATOM 483 C ALA A 31 -4.086 -12.173 -6.975 1.00 0.00 C ATOM 484 O ALA A 31 -4.578 -13.299 -6.972 1.00 0.00 O ATOM 485 CB ALA A 31 -4.109 -10.971 -4.790 1.00 0.00 C ATOM 0 H ALA A 31 -2.413 -9.789 -6.211 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.751 -12.544 -5.350 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.885 -11.652 -4.442 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.498 -10.654 -3.945 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.572 -10.098 -5.250 1.00 0.00 H new ATOM 491 N ASP A 32 -4.257 -11.319 -7.971 1.00 0.00 N ATOM 492 CA ASP A 32 -5.056 -11.676 -9.137 1.00 0.00 C ATOM 493 C ASP A 32 -4.362 -12.753 -9.957 1.00 0.00 C ATOM 494 O ASP A 32 -5.009 -13.555 -10.625 1.00 0.00 O ATOM 495 CB ASP A 32 -5.298 -10.441 -10.006 1.00 0.00 C ATOM 496 CG ASP A 32 -6.333 -9.536 -9.347 1.00 0.00 C ATOM 497 OD1 ASP A 32 -6.429 -9.568 -8.131 1.00 0.00 O ATOM 498 OD2 ASP A 32 -7.013 -8.823 -10.066 1.00 0.00 O ATOM 0 H ASP A 32 -3.858 -10.381 -7.998 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.013 -12.065 -8.789 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.364 -9.897 -10.148 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.644 -10.743 -10.994 1.00 0.00 H new ATOM 503 N VAL A 33 -3.042 -12.765 -9.900 1.00 0.00 N ATOM 504 CA VAL A 33 -2.268 -13.752 -10.648 1.00 0.00 C ATOM 505 C VAL A 33 -2.612 -15.168 -10.189 1.00 0.00 C ATOM 506 O VAL A 33 -2.068 -16.146 -10.706 1.00 0.00 O ATOM 507 CB VAL A 33 -0.772 -13.498 -10.460 1.00 0.00 C ATOM 508 CG1 VAL A 33 0.024 -14.557 -11.223 1.00 0.00 C ATOM 509 CG2 VAL A 33 -0.419 -12.111 -11.004 1.00 0.00 C ATOM 0 H VAL A 33 -2.484 -12.111 -9.351 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.520 -13.656 -11.704 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.525 -13.549 -9.399 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.091 -14.377 -11.090 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.227 -15.546 -10.841 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.223 -14.504 -12.283 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.647 -11.928 -10.871 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.666 -12.063 -12.065 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.987 -11.353 -10.464 1.00 0.00 H new ATOM 519 N LEU A 34 -3.513 -15.274 -9.215 1.00 0.00 N ATOM 520 CA LEU A 34 -3.918 -16.576 -8.697 1.00 0.00 C ATOM 521 C LEU A 34 -5.013 -17.183 -9.549 1.00 0.00 C ATOM 522 O LEU A 34 -4.877 -18.288 -10.073 1.00 0.00 O ATOM 523 CB LEU A 34 -4.424 -16.412 -7.265 1.00 0.00 C ATOM 524 CG LEU A 34 -3.297 -15.872 -6.387 1.00 0.00 C ATOM 525 CD1 LEU A 34 -3.833 -15.576 -4.987 1.00 0.00 C ATOM 526 CD2 LEU A 34 -2.176 -16.910 -6.296 1.00 0.00 C ATOM 0 H LEU A 34 -3.973 -14.479 -8.772 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.055 -17.242 -8.719 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.274 -15.731 -7.244 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.773 -17.370 -6.879 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.907 -14.954 -6.826 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.027 -15.191 -4.363 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.628 -14.834 -5.051 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.227 -16.492 -4.547 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.372 -16.524 -5.669 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.566 -17.830 -5.860 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.790 -17.117 -7.294 1.00 0.00 H new ATOM 538 N PHE A 35 -6.096 -16.449 -9.674 1.00 0.00 N ATOM 539 CA PHE A 35 -7.237 -16.908 -10.461 1.00 0.00 C ATOM 540 C PHE A 35 -7.065 -16.563 -11.935 1.00 0.00 C ATOM 541 O PHE A 35 -7.770 -17.095 -12.792 1.00 0.00 O ATOM 542 CB PHE A 35 -8.531 -16.277 -9.947 1.00 0.00 C ATOM 543 CG PHE A 35 -8.855 -16.817 -8.577 1.00 0.00 C ATOM 544 CD1 PHE A 35 -9.385 -18.105 -8.434 1.00 0.00 C ATOM 545 CD2 PHE A 35 -8.619 -16.028 -7.445 1.00 0.00 C ATOM 546 CE1 PHE A 35 -9.678 -18.605 -7.160 1.00 0.00 C ATOM 547 CE2 PHE A 35 -8.913 -16.528 -6.170 1.00 0.00 C ATOM 548 CZ PHE A 35 -9.442 -17.816 -6.028 1.00 0.00 C ATOM 0 H PHE A 35 -6.218 -15.532 -9.245 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.291 -17.992 -10.356 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.426 -15.193 -9.905 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -9.349 -16.491 -10.635 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -9.568 -18.713 -9.308 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.210 -15.034 -7.555 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -10.086 -19.599 -7.050 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -8.731 -15.920 -5.296 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.668 -18.201 -5.045 1.00 0.00 H new ATOM 558 N ILE A 36 -6.134 -15.668 -12.219 1.00 0.00 N ATOM 559 CA ILE A 36 -5.886 -15.252 -13.593 1.00 0.00 C ATOM 560 C ILE A 36 -4.642 -15.930 -14.148 1.00 0.00 C ATOM 561 O ILE A 36 -4.564 -17.157 -14.208 1.00 0.00 O ATOM 562 CB ILE A 36 -5.711 -13.732 -13.648 1.00 0.00 C ATOM 563 CG1 ILE A 36 -6.912 -13.045 -12.979 1.00 0.00 C ATOM 564 CG2 ILE A 36 -5.591 -13.270 -15.104 1.00 0.00 C ATOM 565 CD1 ILE A 36 -8.224 -13.518 -13.615 1.00 0.00 C ATOM 0 H ILE A 36 -5.540 -15.217 -11.523 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.741 -15.546 -14.202 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.800 -13.460 -13.114 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -6.917 -13.267 -11.912 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -6.822 -11.963 -13.079 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -5.467 -12.187 -15.133 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.727 -13.747 -15.567 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.494 -13.546 -15.649 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.064 -13.021 -13.129 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.223 -13.273 -14.677 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.320 -14.597 -13.492 1.00 0.00 H new ATOM 577 N ALA A 37 -3.681 -15.119 -14.566 1.00 0.00 N ATOM 578 CA ALA A 37 -2.444 -15.645 -15.136 1.00 0.00 C ATOM 579 C ALA A 37 -1.863 -16.744 -14.249 1.00 0.00 C ATOM 580 O ALA A 37 -2.207 -16.850 -13.072 1.00 0.00 O ATOM 581 CB ALA A 37 -1.418 -14.523 -15.298 1.00 0.00 C ATOM 0 H ALA A 37 -3.730 -14.101 -14.523 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.675 -16.068 -16.114 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.500 -14.928 -15.724 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.819 -13.757 -15.962 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.203 -14.083 -14.324 1.00 0.00 H new ATOM 587 N PRO A 38 -0.991 -17.559 -14.792 1.00 0.00 N ATOM 588 CA PRO A 38 -0.352 -18.670 -14.038 1.00 0.00 C ATOM 589 C PRO A 38 0.007 -18.267 -12.612 1.00 0.00 C ATOM 590 O PRO A 38 0.239 -17.091 -12.331 1.00 0.00 O ATOM 591 CB PRO A 38 0.908 -18.975 -14.845 1.00 0.00 C ATOM 592 CG PRO A 38 0.616 -18.534 -16.246 1.00 0.00 C ATOM 593 CD PRO A 38 -0.520 -17.507 -16.184 1.00 0.00 C ATOM 0 HA PRO A 38 -1.018 -19.527 -13.932 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.769 -18.444 -14.440 1.00 0.00 H new ATOM 0 HB3 PRO A 38 1.145 -20.038 -14.812 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.504 -18.095 -16.702 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.329 -19.385 -16.863 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.167 -16.509 -16.446 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.319 -17.757 -16.882 1.00 0.00 H new ATOM 601 N ARG A 39 0.052 -19.248 -11.717 1.00 0.00 N ATOM 602 CA ARG A 39 0.386 -18.978 -10.325 1.00 0.00 C ATOM 603 C ARG A 39 1.783 -18.375 -10.217 1.00 0.00 C ATOM 604 O ARG A 39 2.633 -18.596 -11.079 1.00 0.00 O ATOM 605 CB ARG A 39 0.321 -20.268 -9.509 1.00 0.00 C ATOM 606 CG ARG A 39 -1.122 -20.526 -9.077 1.00 0.00 C ATOM 607 CD ARG A 39 -1.217 -21.897 -8.405 1.00 0.00 C ATOM 608 NE ARG A 39 -0.241 -21.997 -7.326 1.00 0.00 N ATOM 609 CZ ARG A 39 0.110 -23.178 -6.825 1.00 0.00 C ATOM 610 NH1 ARG A 39 -0.421 -24.272 -7.300 1.00 0.00 N ATOM 611 NH2 ARG A 39 0.985 -23.243 -5.859 1.00 0.00 N ATOM 0 H ARG A 39 -0.137 -20.228 -11.928 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.338 -18.265 -9.931 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.689 -21.105 -10.102 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.965 -20.190 -8.633 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.451 -19.748 -8.388 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.784 -20.487 -9.942 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.222 -22.048 -8.011 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.040 -22.683 -9.139 1.00 0.00 H new ATOM 0 HE ARG A 39 0.179 -21.147 -6.949 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.105 -24.221 -8.055 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.152 -25.178 -6.916 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.400 -22.388 -5.488 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.254 -24.149 -5.475 1.00 0.00 H new ATOM 625 N GLU A 40 2.008 -17.608 -9.156 1.00 0.00 N ATOM 626 CA GLU A 40 3.302 -16.969 -8.945 1.00 0.00 C ATOM 627 C GLU A 40 4.424 -18.005 -8.960 1.00 0.00 C ATOM 628 O GLU A 40 4.178 -19.200 -8.801 1.00 0.00 O ATOM 629 CB GLU A 40 3.318 -16.220 -7.607 1.00 0.00 C ATOM 630 CG GLU A 40 2.031 -16.507 -6.828 1.00 0.00 C ATOM 631 CD GLU A 40 2.119 -15.905 -5.431 1.00 0.00 C ATOM 632 OE1 GLU A 40 2.272 -14.698 -5.334 1.00 0.00 O ATOM 633 OE2 GLU A 40 2.017 -16.658 -4.476 1.00 0.00 O ATOM 0 H GLU A 40 1.316 -17.414 -8.432 1.00 0.00 H new ATOM 0 HA GLU A 40 3.463 -16.259 -9.757 1.00 0.00 H new ATOM 0 HB2 GLU A 40 4.184 -16.527 -7.020 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.415 -15.149 -7.782 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.175 -16.090 -7.359 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.871 -17.583 -6.759 1.00 0.00 H new ATOM 640 N PRO A 41 5.648 -17.571 -9.140 1.00 0.00 N ATOM 641 CA PRO A 41 6.828 -18.477 -9.169 1.00 0.00 C ATOM 642 C PRO A 41 6.740 -19.572 -8.110 1.00 0.00 C ATOM 643 O PRO A 41 7.117 -20.718 -8.355 1.00 0.00 O ATOM 644 CB PRO A 41 8.005 -17.542 -8.886 1.00 0.00 C ATOM 645 CG PRO A 41 7.570 -16.189 -9.359 1.00 0.00 C ATOM 646 CD PRO A 41 6.038 -16.165 -9.341 1.00 0.00 C ATOM 0 HA PRO A 41 6.914 -19.007 -10.117 1.00 0.00 H new ATOM 0 HB2 PRO A 41 8.246 -17.526 -7.823 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.902 -17.871 -9.411 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.973 -15.409 -8.713 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.945 -15.996 -10.364 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.661 -15.530 -8.539 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.636 -15.772 -10.275 1.00 0.00 H new ATOM 654 N GLY A 42 6.240 -19.210 -6.931 1.00 0.00 N ATOM 655 CA GLY A 42 6.108 -20.169 -5.840 1.00 0.00 C ATOM 656 C GLY A 42 7.373 -20.193 -4.988 1.00 0.00 C ATOM 657 O GLY A 42 7.721 -21.219 -4.399 1.00 0.00 O ATOM 0 H GLY A 42 5.922 -18.267 -6.709 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.251 -19.906 -5.220 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.917 -21.163 -6.244 1.00 0.00 H new ATOM 661 N ALA A 43 8.055 -19.056 -4.928 1.00 0.00 N ATOM 662 CA ALA A 43 9.277 -18.943 -4.145 1.00 0.00 C ATOM 663 C ALA A 43 10.355 -19.883 -4.647 1.00 0.00 C ATOM 664 O ALA A 43 11.106 -20.389 -3.826 1.00 0.00 O ATOM 665 CB ALA A 43 8.996 -19.278 -2.682 1.00 0.00 C ATOM 0 H ALA A 43 7.782 -18.201 -5.412 1.00 0.00 H new ATOM 0 HA ALA A 43 9.627 -17.916 -4.245 1.00 0.00 H new ATOM 0 HB1 ALA A 43 9.917 -19.190 -2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.253 -18.586 -2.286 1.00 0.00 H new ATOM 0 HB3 ALA A 43 8.617 -20.298 -2.608 1.00 0.00 H new ATOM 671 N VAL A 44 10.407 -20.092 -5.980 1.00 0.00 N ATOM 672 CA VAL A 44 11.403 -20.970 -6.645 1.00 0.00 C ATOM 673 C VAL A 44 10.705 -22.162 -7.288 1.00 0.00 C ATOM 674 O VAL A 44 10.037 -22.934 -6.603 1.00 0.00 O ATOM 675 CB VAL A 44 12.505 -21.460 -5.684 1.00 0.00 C ATOM 676 CG1 VAL A 44 13.456 -22.406 -6.419 1.00 0.00 C ATOM 677 CG2 VAL A 44 13.297 -20.246 -5.175 1.00 0.00 C ATOM 0 H VAL A 44 9.756 -19.655 -6.632 1.00 0.00 H new ATOM 0 HA VAL A 44 11.892 -20.369 -7.412 1.00 0.00 H new ATOM 0 HB VAL A 44 12.048 -21.990 -4.848 1.00 0.00 H new ATOM 0 HG11 VAL A 44 14.231 -22.748 -5.733 1.00 0.00 H new ATOM 0 HG12 VAL A 44 12.898 -23.265 -6.793 1.00 0.00 H new ATOM 0 HG13 VAL A 44 13.917 -21.881 -7.255 1.00 0.00 H new ATOM 0 HG21 VAL A 44 14.079 -20.581 -4.494 1.00 0.00 H new ATOM 0 HG22 VAL A 44 13.749 -19.726 -6.020 1.00 0.00 H new ATOM 0 HG23 VAL A 44 12.625 -19.568 -4.649 1.00 0.00 H new ATOM 687 N SER A 45 10.859 -22.311 -8.601 1.00 0.00 N ATOM 688 CA SER A 45 10.226 -23.424 -9.305 1.00 0.00 C ATOM 689 C SER A 45 10.919 -24.736 -8.952 1.00 0.00 C ATOM 690 O SER A 45 12.067 -24.965 -9.332 1.00 0.00 O ATOM 691 CB SER A 45 10.288 -23.204 -10.819 1.00 0.00 C ATOM 692 OG SER A 45 9.200 -22.382 -11.220 1.00 0.00 O ATOM 0 H SER A 45 11.407 -21.686 -9.192 1.00 0.00 H new ATOM 0 HA SER A 45 9.182 -23.475 -8.995 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.233 -22.734 -11.091 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.246 -24.161 -11.339 1.00 0.00 H new ATOM 0 HG SER A 45 9.238 -22.238 -12.189 1.00 0.00 H new ATOM 698 N TYR A 46 10.214 -25.596 -8.222 1.00 0.00 N ATOM 699 CA TYR A 46 10.775 -26.882 -7.825 1.00 0.00 C ATOM 700 C TYR A 46 10.574 -27.918 -8.927 1.00 0.00 C ATOM 701 O TYR A 46 11.504 -28.662 -9.188 1.00 0.00 O ATOM 702 CB TYR A 46 10.110 -27.371 -6.536 1.00 0.00 C ATOM 703 CG TYR A 46 10.969 -28.435 -5.896 1.00 0.00 C ATOM 704 CD1 TYR A 46 11.972 -28.074 -4.988 1.00 0.00 C ATOM 705 CD2 TYR A 46 10.764 -29.785 -6.210 1.00 0.00 C ATOM 706 CE1 TYR A 46 12.769 -29.059 -4.394 1.00 0.00 C ATOM 707 CE2 TYR A 46 11.561 -30.771 -5.616 1.00 0.00 C ATOM 708 CZ TYR A 46 12.563 -30.409 -4.709 1.00 0.00 C ATOM 709 OH TYR A 46 13.348 -31.381 -4.123 1.00 0.00 O ATOM 710 OXT TYR A 46 9.494 -27.951 -9.492 1.00 0.00 O ATOM 0 H TYR A 46 9.262 -25.427 -7.896 1.00 0.00 H new ATOM 0 HA TYR A 46 11.843 -26.751 -7.654 1.00 0.00 H new ATOM 0 HB2 TYR A 46 9.972 -26.538 -5.847 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.120 -27.771 -6.755 1.00 0.00 H new ATOM 0 HD1 TYR A 46 12.131 -27.034 -4.746 1.00 0.00 H new ATOM 0 HD2 TYR A 46 9.991 -30.065 -6.910 1.00 0.00 H new ATOM 0 HE1 TYR A 46 13.542 -28.779 -3.694 1.00 0.00 H new ATOM 0 HE2 TYR A 46 11.402 -31.812 -5.858 1.00 0.00 H new ATOM 0 HH TYR A 46 13.074 -32.264 -4.449 1.00 0.00 H new TER 720 TYR A 46