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+ -122:sc= 0.138 (180deg=0) 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 76:sc= 0.872 USER MOD Single : A 11 THR OG1 : rot 74:sc= 0.757 USER MOD Single : A 20 SER OG : rot 6:sc= 0.666 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= 0.586 USER MOD Single : A 28 ASN : amide:sc= -0.51 K(o=-0.51,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 1.598 32.118 10.333 1.00 0.00 N ATOM 2 CA ALA A 1 0.941 31.379 11.449 1.00 0.00 C ATOM 3 C ALA A 1 1.030 29.879 11.183 1.00 0.00 C ATOM 4 O ALA A 1 1.633 29.448 10.200 1.00 0.00 O ATOM 5 CB ALA A 1 -0.525 31.805 11.547 1.00 0.00 C ATOM 0 H1 ALA A 1 2.363 32.712 10.713 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.993 31.439 9.652 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.897 32.720 9.855 1.00 0.00 H new ATOM 0 HA ALA A 1 1.444 31.608 12.389 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.007 31.266 12.362 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.580 32.877 11.738 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.034 31.577 10.610 1.00 0.00 H new ATOM 11 N SER A 2 0.429 29.091 12.067 1.00 0.00 N ATOM 12 CA SER A 2 0.448 27.640 11.918 1.00 0.00 C ATOM 13 C SER A 2 -0.173 27.230 10.586 1.00 0.00 C ATOM 14 O SER A 2 -0.218 26.047 10.249 1.00 0.00 O ATOM 15 CB SER A 2 -0.325 26.988 13.065 1.00 0.00 C ATOM 16 OG SER A 2 0.549 26.140 13.797 1.00 0.00 O ATOM 0 H SER A 2 -0.074 29.428 12.888 1.00 0.00 H new ATOM 0 HA SER A 2 1.485 27.304 11.941 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.741 27.753 13.720 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.164 26.413 12.673 1.00 0.00 H new ATOM 0 HG SER A 2 0.057 25.722 14.534 1.00 0.00 H new ATOM 22 N LYS A 3 -0.650 28.215 9.833 1.00 0.00 N ATOM 23 CA LYS A 3 -1.266 27.945 8.539 1.00 0.00 C ATOM 24 C LYS A 3 -0.339 27.102 7.670 1.00 0.00 C ATOM 25 O LYS A 3 -0.790 26.228 6.930 1.00 0.00 O ATOM 26 CB LYS A 3 -1.581 29.260 7.826 1.00 0.00 C ATOM 27 CG LYS A 3 -0.279 29.910 7.353 1.00 0.00 C ATOM 28 CD LYS A 3 -0.492 31.415 7.176 1.00 0.00 C ATOM 29 CE LYS A 3 -1.723 31.656 6.299 1.00 0.00 C ATOM 30 NZ LYS A 3 -1.663 33.031 5.728 1.00 0.00 N ATOM 0 H LYS A 3 -0.623 29.201 10.094 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.191 27.393 8.706 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.238 29.076 6.976 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.112 29.933 8.499 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.515 29.727 8.078 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.041 29.464 6.411 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.625 31.891 8.147 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.388 31.866 6.718 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.762 30.919 5.497 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.632 31.534 6.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.499 33.196 5.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.646 33.727 6.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.802 33.131 5.153 1.00 0.00 H new ATOM 44 N GLU A 4 0.960 27.369 7.768 1.00 0.00 N ATOM 45 CA GLU A 4 1.942 26.628 6.984 1.00 0.00 C ATOM 46 C GLU A 4 2.064 25.196 7.495 1.00 0.00 C ATOM 47 O GLU A 4 2.010 24.242 6.717 1.00 0.00 O ATOM 48 CB GLU A 4 3.304 27.320 7.068 1.00 0.00 C ATOM 49 CG GLU A 4 3.367 28.177 8.333 1.00 0.00 C ATOM 50 CD GLU A 4 4.817 28.506 8.670 1.00 0.00 C ATOM 51 OE1 GLU A 4 5.449 27.695 9.328 1.00 0.00 O ATOM 52 OE2 GLU A 4 5.273 29.562 8.267 1.00 0.00 O ATOM 0 H GLU A 4 1.354 28.086 8.377 1.00 0.00 H new ATOM 0 HA GLU A 4 1.610 26.604 5.946 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.101 26.576 7.080 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.462 27.942 6.187 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.801 29.097 8.187 1.00 0.00 H new ATOM 0 HG3 GLU A 4 2.903 27.647 9.165 1.00 0.00 H new ATOM 59 N LEU A 5 2.229 25.051 8.805 1.00 0.00 N ATOM 60 CA LEU A 5 2.357 23.731 9.410 1.00 0.00 C ATOM 61 C LEU A 5 1.125 22.881 9.107 1.00 0.00 C ATOM 62 O LEU A 5 1.218 21.661 8.978 1.00 0.00 O ATOM 63 CB LEU A 5 2.529 23.863 10.923 1.00 0.00 C ATOM 64 CG LEU A 5 3.943 24.356 11.236 1.00 0.00 C ATOM 65 CD1 LEU A 5 3.937 25.110 12.567 1.00 0.00 C ATOM 66 CD2 LEU A 5 4.890 23.158 11.333 1.00 0.00 C ATOM 0 H LEU A 5 2.277 25.827 9.465 1.00 0.00 H new ATOM 0 HA LEU A 5 3.235 23.242 8.987 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.793 24.560 11.324 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.353 22.901 11.405 1.00 0.00 H new ATOM 0 HG LEU A 5 4.280 25.023 10.442 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.944 25.462 12.791 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.262 25.963 12.499 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.601 24.444 13.361 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.898 23.508 11.556 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.553 22.491 12.127 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.894 22.620 10.385 1.00 0.00 H new ATOM 78 N GLU A 6 -0.024 23.537 8.994 1.00 0.00 N ATOM 79 CA GLU A 6 -1.269 22.831 8.709 1.00 0.00 C ATOM 80 C GLU A 6 -1.277 22.321 7.270 1.00 0.00 C ATOM 81 O GLU A 6 -1.666 21.184 7.008 1.00 0.00 O ATOM 82 CB GLU A 6 -2.461 23.765 8.929 1.00 0.00 C ATOM 83 CG GLU A 6 -3.733 23.104 8.391 1.00 0.00 C ATOM 84 CD GLU A 6 -4.962 23.752 9.019 1.00 0.00 C ATOM 85 OE1 GLU A 6 -5.288 24.860 8.626 1.00 0.00 O ATOM 86 OE2 GLU A 6 -5.559 23.133 9.884 1.00 0.00 O ATOM 0 H GLU A 6 -0.120 24.547 9.094 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.346 21.979 9.385 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.574 23.985 9.991 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.290 24.715 8.423 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.774 23.203 7.306 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.720 22.037 8.613 1.00 0.00 H new ATOM 93 N LEU A 7 -0.847 23.171 6.345 1.00 0.00 N ATOM 94 CA LEU A 7 -0.807 22.795 4.936 1.00 0.00 C ATOM 95 C LEU A 7 0.142 21.619 4.722 1.00 0.00 C ATOM 96 O LEU A 7 -0.137 20.721 3.927 1.00 0.00 O ATOM 97 CB LEU A 7 -0.348 23.984 4.089 1.00 0.00 C ATOM 98 CG LEU A 7 -0.987 23.901 2.703 1.00 0.00 C ATOM 99 CD1 LEU A 7 -2.333 24.625 2.716 1.00 0.00 C ATOM 100 CD2 LEU A 7 -0.063 24.562 1.678 1.00 0.00 C ATOM 0 H LEU A 7 -0.523 24.118 6.542 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.810 22.499 4.631 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.628 24.919 4.574 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.738 23.983 4.001 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.141 22.856 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.788 24.565 1.727 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.991 24.156 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.181 25.671 2.983 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.517 24.504 0.689 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.090 25.607 1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.897 24.046 1.668 1.00 0.00 H new ATOM 112 N ILE A 8 1.263 21.632 5.436 1.00 0.00 N ATOM 113 CA ILE A 8 2.245 20.561 5.317 1.00 0.00 C ATOM 114 C ILE A 8 1.667 19.244 5.825 1.00 0.00 C ATOM 115 O ILE A 8 1.832 18.200 5.196 1.00 0.00 O ATOM 116 CB ILE A 8 3.499 20.912 6.116 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.178 22.132 5.488 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.466 19.727 6.097 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.255 22.663 6.437 1.00 0.00 C ATOM 0 H ILE A 8 1.513 22.367 6.098 1.00 0.00 H new ATOM 0 HA ILE A 8 2.505 20.448 4.265 1.00 0.00 H new ATOM 0 HB ILE A 8 3.221 21.138 7.146 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.624 21.861 4.531 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.440 22.909 5.287 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.360 19.978 6.667 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.984 18.857 6.543 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.744 19.500 5.068 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.738 23.532 5.989 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.797 22.950 7.383 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.998 21.886 6.615 1.00 0.00 H new ATOM 131 N THR A 9 0.991 19.303 6.968 1.00 0.00 N ATOM 132 CA THR A 9 0.384 18.110 7.546 1.00 0.00 C ATOM 133 C THR A 9 -0.624 17.499 6.579 1.00 0.00 C ATOM 134 O THR A 9 -0.687 16.278 6.421 1.00 0.00 O ATOM 135 CB THR A 9 -0.318 18.464 8.860 1.00 0.00 C ATOM 136 OG1 THR A 9 0.638 18.972 9.781 1.00 0.00 O ATOM 137 CG2 THR A 9 -0.977 17.215 9.443 1.00 0.00 C ATOM 0 H THR A 9 0.851 20.157 7.508 1.00 0.00 H new ATOM 0 HA THR A 9 1.173 17.383 7.739 1.00 0.00 H new ATOM 0 HB THR A 9 -1.082 19.219 8.673 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.866 19.894 9.540 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.476 17.470 10.378 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.709 16.826 8.735 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.217 16.457 9.632 1.00 0.00 H new ATOM 145 N LEU A 10 -1.411 18.353 5.933 1.00 0.00 N ATOM 146 CA LEU A 10 -2.410 17.886 4.979 1.00 0.00 C ATOM 147 C LEU A 10 -1.739 17.179 3.805 1.00 0.00 C ATOM 148 O LEU A 10 -2.223 16.152 3.328 1.00 0.00 O ATOM 149 CB LEU A 10 -3.233 19.067 4.462 1.00 0.00 C ATOM 150 CG LEU A 10 -4.688 18.636 4.282 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.449 18.837 5.594 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.337 19.481 3.183 1.00 0.00 C ATOM 0 H LEU A 10 -1.377 19.366 6.051 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.068 17.181 5.487 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.174 19.900 5.163 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.827 19.419 3.514 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.722 17.583 4.001 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.486 18.529 5.464 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.988 18.236 6.378 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.416 19.889 5.876 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.375 19.175 3.054 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.302 20.533 3.465 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.797 19.338 2.247 1.00 0.00 H new ATOM 164 N THR A 11 -0.624 17.735 3.344 1.00 0.00 N ATOM 165 CA THR A 11 0.106 17.148 2.228 1.00 0.00 C ATOM 166 C THR A 11 0.664 15.781 2.612 1.00 0.00 C ATOM 167 O THR A 11 0.636 14.842 1.818 1.00 0.00 O ATOM 168 CB THR A 11 1.254 18.071 1.809 1.00 0.00 C ATOM 169 OG1 THR A 11 0.740 19.365 1.530 1.00 0.00 O ATOM 170 CG2 THR A 11 1.934 17.509 0.561 1.00 0.00 C ATOM 0 H THR A 11 -0.209 18.586 3.723 1.00 0.00 H new ATOM 0 HA THR A 11 -0.584 17.025 1.393 1.00 0.00 H new ATOM 0 HB THR A 11 1.983 18.136 2.617 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.512 19.815 2.370 1.00 0.00 H new ATOM 0 HG21 THR A 11 2.751 18.167 0.264 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.328 16.516 0.777 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.209 17.442 -0.250 1.00 0.00 H new ATOM 178 N VAL A 12 1.172 15.678 3.836 1.00 0.00 N ATOM 179 CA VAL A 12 1.733 14.420 4.316 1.00 0.00 C ATOM 180 C VAL A 12 0.666 13.332 4.341 1.00 0.00 C ATOM 181 O VAL A 12 0.945 12.168 4.052 1.00 0.00 O ATOM 182 CB VAL A 12 2.306 14.607 5.721 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.931 13.295 6.197 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.378 15.699 5.693 1.00 0.00 C ATOM 0 H VAL A 12 1.207 16.444 4.509 1.00 0.00 H new ATOM 0 HA VAL A 12 2.529 14.116 3.636 1.00 0.00 H new ATOM 0 HB VAL A 12 1.507 14.897 6.403 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.339 13.429 7.199 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.170 12.515 6.217 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.730 13.004 5.515 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.787 15.833 6.694 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.177 15.408 5.011 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.935 16.635 5.354 1.00 0.00 H new ATOM 194 N GLY A 13 -0.559 13.718 4.687 1.00 0.00 N ATOM 195 CA GLY A 13 -1.660 12.765 4.750 1.00 0.00 C ATOM 196 C GLY A 13 -2.054 12.293 3.355 1.00 0.00 C ATOM 197 O GLY A 13 -2.225 11.097 3.119 1.00 0.00 O ATOM 0 H GLY A 13 -0.812 14.677 4.926 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.370 11.909 5.359 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.518 13.227 5.237 1.00 0.00 H new ATOM 201 N PHE A 14 -2.195 13.241 2.433 1.00 0.00 N ATOM 202 CA PHE A 14 -2.569 12.910 1.064 1.00 0.00 C ATOM 203 C PHE A 14 -1.435 12.165 0.364 1.00 0.00 C ATOM 204 O PHE A 14 -1.674 11.334 -0.513 1.00 0.00 O ATOM 205 CB PHE A 14 -2.896 14.187 0.288 1.00 0.00 C ATOM 206 CG PHE A 14 -3.373 13.827 -1.098 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.575 13.127 -1.265 1.00 0.00 C ATOM 208 CD2 PHE A 14 -2.616 14.193 -2.217 1.00 0.00 C ATOM 209 CE1 PHE A 14 -5.019 12.794 -2.550 1.00 0.00 C ATOM 210 CE2 PHE A 14 -3.059 13.858 -3.503 1.00 0.00 C ATOM 211 CZ PHE A 14 -4.260 13.158 -3.668 1.00 0.00 C ATOM 0 H PHE A 14 -2.057 14.236 2.608 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.449 12.267 1.094 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.664 14.757 0.812 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.013 14.824 0.226 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -5.159 12.844 -0.402 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.690 14.734 -2.089 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.947 12.256 -2.679 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.474 14.140 -4.366 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.601 12.899 -4.659 1.00 0.00 H new ATOM 221 N GLY A 15 -0.203 12.466 0.758 1.00 0.00 N ATOM 222 CA GLY A 15 0.959 11.811 0.171 1.00 0.00 C ATOM 223 C GLY A 15 1.062 10.363 0.638 1.00 0.00 C ATOM 224 O GLY A 15 1.472 9.483 -0.120 1.00 0.00 O ATOM 0 H GLY A 15 0.016 13.155 1.477 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.888 11.842 -0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.864 12.352 0.447 1.00 0.00 H new ATOM 228 N ILE A 16 0.686 10.122 1.890 1.00 0.00 N ATOM 229 CA ILE A 16 0.734 8.775 2.445 1.00 0.00 C ATOM 230 C ILE A 16 -0.387 7.917 1.867 1.00 0.00 C ATOM 231 O ILE A 16 -0.220 6.714 1.666 1.00 0.00 O ATOM 232 CB ILE A 16 0.602 8.832 3.968 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.887 9.410 4.568 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.374 7.422 4.515 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.590 9.978 5.958 1.00 0.00 C ATOM 0 H ILE A 16 0.347 10.836 2.535 1.00 0.00 H new ATOM 0 HA ILE A 16 1.692 8.328 2.180 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.243 9.466 4.236 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.650 8.635 4.636 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.284 10.192 3.921 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.280 7.463 5.600 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.540 7.009 4.087 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.219 6.787 4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.504 10.390 6.386 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.841 10.765 5.877 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.213 9.184 6.603 1.00 0.00 H new ATOM 247 N LEU A 17 -1.528 8.544 1.604 1.00 0.00 N ATOM 248 CA LEU A 17 -2.668 7.829 1.039 1.00 0.00 C ATOM 249 C LEU A 17 -2.326 7.285 -0.345 1.00 0.00 C ATOM 250 O LEU A 17 -2.599 6.125 -0.651 1.00 0.00 O ATOM 251 CB LEU A 17 -3.873 8.765 0.937 1.00 0.00 C ATOM 252 CG LEU A 17 -4.976 8.281 1.881 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.094 9.325 1.937 1.00 0.00 C ATOM 254 CD2 LEU A 17 -5.542 6.957 1.364 1.00 0.00 C ATOM 0 H LEU A 17 -1.689 9.537 1.771 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.911 6.994 1.696 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.579 9.783 1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.242 8.790 -0.088 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.563 8.136 2.879 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.880 8.981 2.609 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.692 10.270 2.303 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.508 9.469 0.939 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.328 6.610 2.035 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.955 7.103 0.366 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.747 6.213 1.322 1.00 0.00 H new ATOM 266 N ILE A 18 -1.726 8.131 -1.176 1.00 0.00 N ATOM 267 CA ILE A 18 -1.339 7.720 -2.520 1.00 0.00 C ATOM 268 C ILE A 18 -0.304 6.602 -2.462 1.00 0.00 C ATOM 269 O ILE A 18 -0.347 5.660 -3.254 1.00 0.00 O ATOM 270 CB ILE A 18 -0.761 8.913 -3.285 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.858 9.959 -3.500 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.233 8.443 -4.641 1.00 0.00 C ATOM 273 CD1 ILE A 18 -1.223 11.284 -3.923 1.00 0.00 C ATOM 0 H ILE A 18 -1.499 9.098 -0.945 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.226 7.352 -3.036 1.00 0.00 H new ATOM 0 HB ILE A 18 0.055 9.352 -2.711 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.556 9.618 -4.264 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.431 10.094 -2.583 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.179 9.293 -5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.547 7.697 -4.489 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.048 8.004 -5.216 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.004 12.029 -4.076 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.542 11.627 -3.144 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.670 11.142 -4.851 1.00 0.00 H new ATOM 285 N PHE A 19 0.626 6.711 -1.518 1.00 0.00 N ATOM 286 CA PHE A 19 1.664 5.699 -1.362 1.00 0.00 C ATOM 287 C PHE A 19 1.052 4.365 -0.948 1.00 0.00 C ATOM 288 O PHE A 19 1.415 3.314 -1.479 1.00 0.00 O ATOM 289 CB PHE A 19 2.676 6.147 -0.305 1.00 0.00 C ATOM 290 CG PHE A 19 4.029 5.556 -0.621 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.282 4.206 -0.351 1.00 0.00 C ATOM 292 CD2 PHE A 19 5.029 6.358 -1.182 1.00 0.00 C ATOM 293 CE1 PHE A 19 5.537 3.657 -0.643 1.00 0.00 C ATOM 294 CE2 PHE A 19 6.284 5.810 -1.476 1.00 0.00 C ATOM 295 CZ PHE A 19 6.538 4.459 -1.206 1.00 0.00 C ATOM 0 H PHE A 19 0.682 7.484 -0.855 1.00 0.00 H new ATOM 0 HA PHE A 19 2.170 5.574 -2.319 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.738 7.235 -0.284 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.350 5.827 0.685 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.510 3.588 0.082 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.833 7.400 -1.388 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.733 2.616 -0.434 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.055 6.429 -1.911 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.506 4.036 -1.432 1.00 0.00 H new ATOM 305 N SER A 20 0.124 4.413 0.001 1.00 0.00 N ATOM 306 CA SER A 20 -0.531 3.200 0.479 1.00 0.00 C ATOM 307 C SER A 20 -1.427 2.611 -0.605 1.00 0.00 C ATOM 308 O SER A 20 -1.565 1.392 -0.717 1.00 0.00 O ATOM 309 CB SER A 20 -1.367 3.512 1.720 1.00 0.00 C ATOM 310 OG SER A 20 -2.193 4.639 1.459 1.00 0.00 O ATOM 0 H SER A 20 -0.190 5.272 0.452 1.00 0.00 H new ATOM 0 HA SER A 20 0.239 2.471 0.733 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.980 2.651 1.985 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.715 3.713 2.570 1.00 0.00 H new ATOM 0 HG SER A 20 -2.105 4.898 0.518 1.00 0.00 H new ATOM 316 N LEU A 21 -2.034 3.484 -1.404 1.00 0.00 N ATOM 317 CA LEU A 21 -2.904 3.039 -2.485 1.00 0.00 C ATOM 318 C LEU A 21 -2.118 2.219 -3.502 1.00 0.00 C ATOM 319 O LEU A 21 -2.602 1.205 -4.005 1.00 0.00 O ATOM 320 CB LEU A 21 -3.535 4.246 -3.178 1.00 0.00 C ATOM 321 CG LEU A 21 -4.289 3.783 -4.426 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.641 4.494 -4.500 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.467 4.123 -5.671 1.00 0.00 C ATOM 0 H LEU A 21 -1.940 4.496 -1.323 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.689 2.414 -2.060 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.217 4.754 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.763 4.965 -3.453 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.448 2.706 -4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.178 4.164 -5.389 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.227 4.255 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.483 5.571 -4.551 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.002 3.794 -6.562 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.309 5.200 -5.720 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.503 3.617 -5.620 1.00 0.00 H new ATOM 335 N ILE A 22 -0.903 2.665 -3.802 1.00 0.00 N ATOM 336 CA ILE A 22 -0.052 1.958 -4.752 1.00 0.00 C ATOM 337 C ILE A 22 0.347 0.593 -4.203 1.00 0.00 C ATOM 338 O ILE A 22 0.422 -0.388 -4.944 1.00 0.00 O ATOM 339 CB ILE A 22 1.204 2.781 -5.041 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.812 4.072 -5.764 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.153 1.970 -5.926 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.962 5.077 -5.674 1.00 0.00 C ATOM 0 H ILE A 22 -0.487 3.507 -3.404 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.613 1.815 -5.676 1.00 0.00 H new ATOM 0 HB ILE A 22 1.702 3.026 -4.103 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.581 3.861 -6.808 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.089 4.493 -5.317 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.048 2.556 -6.132 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.432 1.050 -5.413 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.655 1.725 -6.864 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.683 5.996 -6.189 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.172 5.297 -4.627 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.851 4.655 -6.142 1.00 0.00 H new ATOM 354 N VAL A 23 0.602 0.536 -2.899 1.00 0.00 N ATOM 355 CA VAL A 23 0.986 -0.717 -2.260 1.00 0.00 C ATOM 356 C VAL A 23 -0.150 -1.731 -2.343 1.00 0.00 C ATOM 357 O VAL A 23 0.055 -2.874 -2.750 1.00 0.00 O ATOM 358 CB VAL A 23 1.343 -0.467 -0.794 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.591 -1.803 -0.092 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.609 0.390 -0.718 1.00 0.00 C ATOM 0 H VAL A 23 0.550 1.336 -2.269 1.00 0.00 H new ATOM 0 HA VAL A 23 1.855 -1.118 -2.782 1.00 0.00 H new ATOM 0 HB VAL A 23 0.520 0.053 -0.304 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.845 -1.623 0.953 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.691 -2.415 -0.146 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.414 -2.324 -0.581 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.865 0.569 0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.431 -0.131 -1.209 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.434 1.343 -1.217 1.00 0.00 H new ATOM 370 N THR A 24 -1.347 -1.304 -1.954 1.00 0.00 N ATOM 371 CA THR A 24 -2.510 -2.184 -1.993 1.00 0.00 C ATOM 372 C THR A 24 -2.815 -2.604 -3.427 1.00 0.00 C ATOM 373 O THR A 24 -3.265 -3.723 -3.673 1.00 0.00 O ATOM 374 CB THR A 24 -3.725 -1.469 -1.399 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.491 -1.205 -0.021 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.964 -2.354 -1.548 1.00 0.00 C ATOM 0 H THR A 24 -1.537 -0.362 -1.611 1.00 0.00 H new ATOM 0 HA THR A 24 -2.289 -3.075 -1.405 1.00 0.00 H new ATOM 0 HB THR A 24 -3.888 -0.529 -1.927 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.268 -0.745 0.361 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.829 -1.843 -1.124 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.143 -2.555 -2.604 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.804 -3.295 -1.022 1.00 0.00 H new ATOM 384 N TYR A 25 -2.567 -1.700 -4.368 1.00 0.00 N ATOM 385 CA TYR A 25 -2.822 -1.988 -5.776 1.00 0.00 C ATOM 386 C TYR A 25 -1.912 -3.110 -6.266 1.00 0.00 C ATOM 387 O TYR A 25 -2.368 -4.057 -6.907 1.00 0.00 O ATOM 388 CB TYR A 25 -2.584 -0.733 -6.616 1.00 0.00 C ATOM 389 CG TYR A 25 -2.862 -1.039 -8.069 1.00 0.00 C ATOM 390 CD1 TYR A 25 -4.177 -1.012 -8.550 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.808 -1.349 -8.934 1.00 0.00 C ATOM 392 CE1 TYR A 25 -4.437 -1.296 -9.897 1.00 0.00 C ATOM 393 CE2 TYR A 25 -2.065 -1.634 -10.281 1.00 0.00 C ATOM 394 CZ TYR A 25 -3.381 -1.607 -10.761 1.00 0.00 C ATOM 395 OH TYR A 25 -3.635 -1.887 -12.089 1.00 0.00 O ATOM 0 H TYR A 25 -2.193 -0.769 -4.185 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.860 -2.304 -5.881 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.231 0.075 -6.273 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.556 -0.391 -6.496 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.991 -0.772 -7.882 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.794 -1.369 -8.563 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -5.451 -1.275 -10.268 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.250 -1.874 -10.948 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.792 -2.081 -12.549 1.00 0.00 H new ATOM 405 N CYS A 26 -0.624 -2.997 -5.960 1.00 0.00 N ATOM 406 CA CYS A 26 0.340 -4.012 -6.366 1.00 0.00 C ATOM 407 C CYS A 26 -0.040 -5.373 -5.791 1.00 0.00 C ATOM 408 O CYS A 26 0.134 -6.404 -6.441 1.00 0.00 O ATOM 409 CB CYS A 26 1.740 -3.627 -5.887 1.00 0.00 C ATOM 410 SG CYS A 26 2.293 -2.145 -6.768 1.00 0.00 S ATOM 0 H CYS A 26 -0.226 -2.218 -5.436 1.00 0.00 H new ATOM 0 HA CYS A 26 0.334 -4.075 -7.454 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.730 -3.442 -4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.435 -4.448 -6.063 1.00 0.00 H new ATOM 0 HG CYS A 26 1.698 -1.100 -6.275 1.00 0.00 H new ATOM 416 N ILE A 27 -0.559 -5.367 -4.567 1.00 0.00 N ATOM 417 CA ILE A 27 -0.961 -6.608 -3.914 1.00 0.00 C ATOM 418 C ILE A 27 -2.101 -7.272 -4.682 1.00 0.00 C ATOM 419 O ILE A 27 -1.985 -8.419 -5.114 1.00 0.00 O ATOM 420 CB ILE A 27 -1.411 -6.320 -2.480 1.00 0.00 C ATOM 421 CG1 ILE A 27 -0.233 -5.754 -1.684 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.890 -7.617 -1.825 1.00 0.00 C ATOM 423 CD1 ILE A 27 0.596 -6.902 -1.107 1.00 0.00 C ATOM 0 H ILE A 27 -0.710 -4.525 -4.012 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.105 -7.283 -3.899 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.226 -5.597 -2.492 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.388 -5.131 -2.328 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.598 -5.116 -0.879 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.211 -7.412 -0.804 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.726 -8.024 -2.393 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.075 -8.340 -1.811 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.434 -6.497 -0.541 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.028 -7.507 -0.449 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.974 -7.522 -1.920 1.00 0.00 H new ATOM 435 N ASN A 28 -3.200 -6.544 -4.847 1.00 0.00 N ATOM 436 CA ASN A 28 -4.353 -7.073 -5.566 1.00 0.00 C ATOM 437 C ASN A 28 -3.928 -7.650 -6.912 1.00 0.00 C ATOM 438 O ASN A 28 -4.450 -8.673 -7.353 1.00 0.00 O ATOM 439 CB ASN A 28 -5.384 -5.964 -5.788 1.00 0.00 C ATOM 440 CG ASN A 28 -6.207 -5.757 -4.521 1.00 0.00 C ATOM 441 OD1 ASN A 28 -7.431 -5.888 -4.547 1.00 0.00 O ATOM 442 ND2 ASN A 28 -5.605 -5.441 -3.406 1.00 0.00 N ATOM 0 H ASN A 28 -3.317 -5.594 -4.496 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.797 -7.868 -4.967 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.880 -5.037 -6.060 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.039 -6.226 -6.619 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -6.149 -5.302 -2.554 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.591 -5.333 -3.387 1.00 0.00 H new ATOM 449 N ALA A 29 -2.974 -6.988 -7.559 1.00 0.00 N ATOM 450 CA ALA A 29 -2.485 -7.445 -8.855 1.00 0.00 C ATOM 451 C ALA A 29 -1.806 -8.804 -8.722 1.00 0.00 C ATOM 452 O ALA A 29 -2.174 -9.763 -9.401 1.00 0.00 O ATOM 453 CB ALA A 29 -1.493 -6.430 -9.427 1.00 0.00 C ATOM 0 H ALA A 29 -2.527 -6.140 -7.211 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.335 -7.541 -9.530 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.133 -6.779 -10.395 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.988 -5.467 -9.550 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.650 -6.320 -8.744 1.00 0.00 H new ATOM 459 N LYS A 30 -0.812 -8.880 -7.843 1.00 0.00 N ATOM 460 CA LYS A 30 -0.084 -10.127 -7.632 1.00 0.00 C ATOM 461 C LYS A 30 -1.057 -11.287 -7.445 1.00 0.00 C ATOM 462 O LYS A 30 -0.785 -12.412 -7.869 1.00 0.00 O ATOM 463 CB LYS A 30 0.812 -10.005 -6.398 1.00 0.00 C ATOM 464 CG LYS A 30 1.905 -8.968 -6.661 1.00 0.00 C ATOM 465 CD LYS A 30 3.176 -9.675 -7.135 1.00 0.00 C ATOM 466 CE LYS A 30 4.129 -8.650 -7.754 1.00 0.00 C ATOM 467 NZ LYS A 30 5.473 -9.269 -7.936 1.00 0.00 N ATOM 0 H LYS A 30 -0.494 -8.099 -7.269 1.00 0.00 H new ATOM 0 HA LYS A 30 0.532 -10.322 -8.510 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.218 -9.712 -5.532 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.261 -10.971 -6.164 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.571 -8.255 -7.414 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.109 -8.401 -5.753 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.659 -10.177 -6.297 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.926 -10.444 -7.867 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.741 -8.309 -8.714 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.205 -7.773 -7.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.122 -8.573 -8.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.843 -9.573 -7.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.393 -10.093 -8.566 1.00 0.00 H new ATOM 481 N ALA A 31 -2.189 -11.008 -6.810 1.00 0.00 N ATOM 482 CA ALA A 31 -3.197 -12.037 -6.576 1.00 0.00 C ATOM 483 C ALA A 31 -3.942 -12.362 -7.866 1.00 0.00 C ATOM 484 O ALA A 31 -4.316 -13.509 -8.107 1.00 0.00 O ATOM 485 CB ALA A 31 -4.191 -11.563 -5.515 1.00 0.00 C ATOM 0 H ALA A 31 -2.432 -10.085 -6.450 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.694 -12.938 -6.225 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.940 -12.337 -5.346 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.661 -11.362 -4.584 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.682 -10.652 -5.857 1.00 0.00 H new ATOM 491 N ASP A 32 -4.156 -11.342 -8.692 1.00 0.00 N ATOM 492 CA ASP A 32 -4.860 -11.530 -9.955 1.00 0.00 C ATOM 493 C ASP A 32 -3.930 -12.132 -11.004 1.00 0.00 C ATOM 494 O ASP A 32 -4.354 -12.448 -12.115 1.00 0.00 O ATOM 495 CB ASP A 32 -5.399 -10.189 -10.457 1.00 0.00 C ATOM 496 CG ASP A 32 -6.525 -9.708 -9.550 1.00 0.00 C ATOM 497 OD1 ASP A 32 -6.840 -10.411 -8.603 1.00 0.00 O ATOM 498 OD2 ASP A 32 -7.057 -8.641 -9.814 1.00 0.00 O ATOM 0 H ASP A 32 -3.855 -10.384 -8.511 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.691 -12.216 -9.787 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.598 -9.451 -10.478 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.763 -10.294 -11.479 1.00 0.00 H new ATOM 503 N VAL A 33 -2.661 -12.287 -10.642 1.00 0.00 N ATOM 504 CA VAL A 33 -1.682 -12.862 -11.557 1.00 0.00 C ATOM 505 C VAL A 33 -1.489 -14.348 -11.270 1.00 0.00 C ATOM 506 O VAL A 33 -1.381 -15.158 -12.190 1.00 0.00 O ATOM 507 CB VAL A 33 -0.343 -12.136 -11.414 1.00 0.00 C ATOM 508 CG1 VAL A 33 0.643 -12.675 -12.451 1.00 0.00 C ATOM 509 CG2 VAL A 33 -0.552 -10.637 -11.641 1.00 0.00 C ATOM 0 H VAL A 33 -2.288 -12.025 -9.729 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.052 -12.744 -12.575 1.00 0.00 H new ATOM 0 HB VAL A 33 0.056 -12.302 -10.413 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.597 -12.158 -12.349 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.791 -13.743 -12.292 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.245 -12.509 -13.452 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.401 -10.117 -11.540 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.950 -10.473 -12.642 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.256 -10.252 -10.903 1.00 0.00 H new ATOM 519 N LEU A 34 -1.448 -14.698 -9.988 1.00 0.00 N ATOM 520 CA LEU A 34 -1.286 -16.092 -9.592 1.00 0.00 C ATOM 521 C LEU A 34 -2.647 -16.745 -9.364 1.00 0.00 C ATOM 522 O LEU A 34 -2.961 -17.770 -9.967 1.00 0.00 O ATOM 523 CB LEU A 34 -0.456 -16.178 -8.311 1.00 0.00 C ATOM 524 CG LEU A 34 1.025 -16.005 -8.650 1.00 0.00 C ATOM 525 CD1 LEU A 34 1.235 -14.667 -9.359 1.00 0.00 C ATOM 526 CD2 LEU A 34 1.849 -16.031 -7.359 1.00 0.00 C ATOM 0 H LEU A 34 -1.524 -14.041 -9.211 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.771 -16.621 -10.394 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.772 -15.407 -7.608 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.619 -17.139 -7.824 1.00 0.00 H new ATOM 0 HG LEU A 34 1.344 -16.816 -9.304 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.291 -14.545 -9.600 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.648 -14.646 -10.277 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.916 -13.855 -8.706 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.905 -15.908 -7.599 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.528 -15.219 -6.706 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.701 -16.984 -6.852 1.00 0.00 H new ATOM 538 N PHE A 35 -3.447 -16.144 -8.491 1.00 0.00 N ATOM 539 CA PHE A 35 -4.768 -16.680 -8.185 1.00 0.00 C ATOM 540 C PHE A 35 -5.786 -16.218 -9.222 1.00 0.00 C ATOM 541 O PHE A 35 -6.963 -16.031 -8.911 1.00 0.00 O ATOM 542 CB PHE A 35 -5.210 -16.220 -6.794 1.00 0.00 C ATOM 543 CG PHE A 35 -4.500 -17.042 -5.743 1.00 0.00 C ATOM 544 CD1 PHE A 35 -3.157 -16.784 -5.443 1.00 0.00 C ATOM 545 CD2 PHE A 35 -5.185 -18.061 -5.071 1.00 0.00 C ATOM 546 CE1 PHE A 35 -2.498 -17.546 -4.470 1.00 0.00 C ATOM 547 CE2 PHE A 35 -4.527 -18.821 -4.096 1.00 0.00 C ATOM 548 CZ PHE A 35 -3.183 -18.564 -3.796 1.00 0.00 C ATOM 0 H PHE A 35 -3.207 -15.291 -7.986 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.711 -17.768 -8.206 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.982 -15.163 -6.659 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.289 -16.329 -6.689 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.629 -15.997 -5.962 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.220 -18.261 -5.304 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.462 -17.348 -4.240 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.056 -19.606 -3.575 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.675 -19.151 -3.045 1.00 0.00 H new ATOM 558 N ILE A 36 -5.326 -16.037 -10.455 1.00 0.00 N ATOM 559 CA ILE A 36 -6.208 -15.602 -11.532 1.00 0.00 C ATOM 560 C ILE A 36 -7.589 -16.233 -11.384 1.00 0.00 C ATOM 561 O ILE A 36 -8.478 -15.663 -10.756 1.00 0.00 O ATOM 562 CB ILE A 36 -5.609 -15.989 -12.886 1.00 0.00 C ATOM 563 CG1 ILE A 36 -4.256 -15.297 -13.061 1.00 0.00 C ATOM 564 CG2 ILE A 36 -6.554 -15.551 -14.006 1.00 0.00 C ATOM 565 CD1 ILE A 36 -3.378 -16.122 -14.004 1.00 0.00 C ATOM 0 H ILE A 36 -4.355 -16.183 -10.732 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.310 -14.518 -11.477 1.00 0.00 H new ATOM 0 HB ILE A 36 -5.473 -17.070 -12.928 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.398 -14.294 -13.464 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -3.765 -15.186 -12.094 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.127 -15.827 -14.970 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -7.518 -16.043 -13.882 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.690 -14.470 -13.965 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.414 -15.629 -14.128 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.225 -17.116 -13.583 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.868 -16.210 -14.974 1.00 0.00 H new ATOM 577 N ALA A 37 -7.757 -17.416 -11.968 1.00 0.00 N ATOM 578 CA ALA A 37 -9.034 -18.117 -11.892 1.00 0.00 C ATOM 579 C ALA A 37 -9.408 -18.397 -10.442 1.00 0.00 C ATOM 580 O ALA A 37 -8.558 -18.358 -9.550 1.00 0.00 O ATOM 581 CB ALA A 37 -8.951 -19.434 -12.665 1.00 0.00 C ATOM 0 H ALA A 37 -7.033 -17.905 -12.494 1.00 0.00 H new ATOM 0 HA ALA A 37 -9.802 -17.483 -12.335 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -9.908 -19.952 -12.604 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -8.715 -19.229 -13.709 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -8.171 -20.061 -12.233 1.00 0.00 H new ATOM 587 N PRO A 38 -10.658 -18.680 -10.195 1.00 0.00 N ATOM 588 CA PRO A 38 -11.165 -18.970 -8.824 1.00 0.00 C ATOM 589 C PRO A 38 -10.671 -20.316 -8.299 1.00 0.00 C ATOM 590 O PRO A 38 -9.811 -20.952 -8.910 1.00 0.00 O ATOM 591 CB PRO A 38 -12.686 -18.974 -8.993 1.00 0.00 C ATOM 592 CG PRO A 38 -12.925 -19.296 -10.431 1.00 0.00 C ATOM 593 CD PRO A 38 -11.725 -18.751 -11.203 1.00 0.00 C ATOM 0 HA PRO A 38 -10.815 -18.239 -8.096 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -13.152 -19.714 -8.342 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -13.113 -18.006 -8.731 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -13.024 -20.372 -10.576 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.851 -18.841 -10.782 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.451 -19.407 -12.029 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -11.937 -17.771 -11.630 1.00 0.00 H new ATOM 601 N ARG A 39 -11.220 -20.743 -7.168 1.00 0.00 N ATOM 602 CA ARG A 39 -10.828 -22.015 -6.572 1.00 0.00 C ATOM 603 C ARG A 39 -11.501 -23.176 -7.297 1.00 0.00 C ATOM 604 O ARG A 39 -12.728 -23.277 -7.323 1.00 0.00 O ATOM 605 CB ARG A 39 -11.216 -22.041 -5.093 1.00 0.00 C ATOM 606 CG ARG A 39 -10.289 -21.111 -4.306 1.00 0.00 C ATOM 607 CD ARG A 39 -11.020 -20.591 -3.067 1.00 0.00 C ATOM 608 NE ARG A 39 -11.892 -21.626 -2.523 1.00 0.00 N ATOM 609 CZ ARG A 39 -12.426 -21.508 -1.312 1.00 0.00 C ATOM 610 NH1 ARG A 39 -12.173 -20.452 -0.588 1.00 0.00 N ATOM 611 NH2 ARG A 39 -13.202 -22.447 -0.846 1.00 0.00 N ATOM 0 H ARG A 39 -11.933 -20.232 -6.648 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.747 -22.120 -6.665 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -12.253 -21.726 -4.972 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -11.144 -23.057 -4.705 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.386 -21.645 -4.011 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -9.975 -20.277 -4.933 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.297 -20.282 -2.313 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.607 -19.710 -3.326 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.095 -22.455 -3.082 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.566 -19.718 -0.952 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.583 -20.361 0.342 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -13.399 -23.273 -1.411 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.611 -22.356 0.084 1.00 0.00 H new ATOM 625 N GLU A 40 -10.691 -24.051 -7.884 1.00 0.00 N ATOM 626 CA GLU A 40 -11.220 -25.202 -8.607 1.00 0.00 C ATOM 627 C GLU A 40 -11.009 -26.482 -7.803 1.00 0.00 C ATOM 628 O GLU A 40 -10.187 -26.526 -6.889 1.00 0.00 O ATOM 629 CB GLU A 40 -10.528 -25.330 -9.964 1.00 0.00 C ATOM 630 CG GLU A 40 -9.445 -24.256 -10.089 1.00 0.00 C ATOM 631 CD GLU A 40 -8.771 -24.350 -11.454 1.00 0.00 C ATOM 632 OE1 GLU A 40 -9.333 -24.991 -12.326 1.00 0.00 O ATOM 633 OE2 GLU A 40 -7.702 -23.784 -11.604 1.00 0.00 O ATOM 0 H GLU A 40 -9.673 -23.986 -7.874 1.00 0.00 H new ATOM 0 HA GLU A 40 -12.289 -25.053 -8.758 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -10.086 -26.321 -10.066 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -11.257 -25.222 -10.767 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.885 -23.267 -9.959 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.704 -24.381 -9.299 1.00 0.00 H new ATOM 640 N PRO A 41 -11.738 -27.514 -8.131 1.00 0.00 N ATOM 641 CA PRO A 41 -11.638 -28.828 -7.434 1.00 0.00 C ATOM 642 C PRO A 41 -10.195 -29.186 -7.085 1.00 0.00 C ATOM 643 O PRO A 41 -9.283 -28.977 -7.886 1.00 0.00 O ATOM 644 CB PRO A 41 -12.219 -29.819 -8.443 1.00 0.00 C ATOM 645 CG PRO A 41 -13.158 -29.023 -9.289 1.00 0.00 C ATOM 646 CD PRO A 41 -12.739 -27.537 -9.209 1.00 0.00 C ATOM 0 HA PRO A 41 -12.166 -28.827 -6.480 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -11.432 -30.270 -9.048 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -12.739 -30.633 -7.938 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -13.128 -29.371 -10.321 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -14.183 -29.148 -8.940 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -12.319 -27.188 -10.153 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -13.588 -26.893 -8.980 1.00 0.00 H new ATOM 654 N GLY A 42 -9.998 -29.726 -5.888 1.00 0.00 N ATOM 655 CA GLY A 42 -8.662 -30.107 -5.444 1.00 0.00 C ATOM 656 C GLY A 42 -8.071 -29.047 -4.521 1.00 0.00 C ATOM 657 O GLY A 42 -7.567 -29.360 -3.443 1.00 0.00 O ATOM 0 H GLY A 42 -10.740 -29.909 -5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.707 -31.064 -4.924 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.013 -30.245 -6.309 1.00 0.00 H new ATOM 661 N ALA A 43 -8.138 -27.792 -4.952 1.00 0.00 N ATOM 662 CA ALA A 43 -7.604 -26.692 -4.155 1.00 0.00 C ATOM 663 C ALA A 43 -8.363 -26.567 -2.838 1.00 0.00 C ATOM 664 O ALA A 43 -7.881 -25.950 -1.889 1.00 0.00 O ATOM 665 CB ALA A 43 -7.713 -25.381 -4.937 1.00 0.00 C ATOM 0 H ALA A 43 -8.553 -27.512 -5.841 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.556 -26.899 -3.938 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.313 -24.565 -4.336 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.145 -25.462 -5.864 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.759 -25.182 -5.169 1.00 0.00 H new ATOM 671 N VAL A 44 -9.554 -27.157 -2.789 1.00 0.00 N ATOM 672 CA VAL A 44 -10.371 -27.105 -1.582 1.00 0.00 C ATOM 673 C VAL A 44 -9.811 -28.040 -0.514 1.00 0.00 C ATOM 674 O VAL A 44 -9.993 -29.255 -0.584 1.00 0.00 O ATOM 675 CB VAL A 44 -11.810 -27.504 -1.909 1.00 0.00 C ATOM 676 CG1 VAL A 44 -12.716 -27.165 -0.724 1.00 0.00 C ATOM 677 CG2 VAL A 44 -12.282 -26.738 -3.147 1.00 0.00 C ATOM 0 H VAL A 44 -9.972 -27.672 -3.564 1.00 0.00 H new ATOM 0 HA VAL A 44 -10.355 -26.085 -1.199 1.00 0.00 H new ATOM 0 HB VAL A 44 -11.854 -28.575 -2.105 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -13.742 -27.450 -0.957 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -12.380 -27.710 0.158 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -12.672 -26.094 -0.527 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -13.308 -27.022 -3.381 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -12.238 -25.667 -2.951 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -11.637 -26.979 -3.992 1.00 0.00 H new ATOM 687 N SER A 45 -9.129 -27.465 0.469 1.00 0.00 N ATOM 688 CA SER A 45 -8.548 -28.257 1.547 1.00 0.00 C ATOM 689 C SER A 45 -9.594 -29.183 2.157 1.00 0.00 C ATOM 690 O SER A 45 -10.795 -28.931 2.057 1.00 0.00 O ATOM 691 CB SER A 45 -7.988 -27.334 2.630 1.00 0.00 C ATOM 692 OG SER A 45 -8.585 -27.660 3.879 1.00 0.00 O ATOM 0 H SER A 45 -8.965 -26.461 0.543 1.00 0.00 H new ATOM 0 HA SER A 45 -7.742 -28.862 1.133 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.905 -27.442 2.692 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.191 -26.293 2.378 1.00 0.00 H new ATOM 0 HG SER A 45 -8.227 -27.071 4.576 1.00 0.00 H new ATOM 698 N TYR A 46 -9.131 -30.257 2.788 1.00 0.00 N ATOM 699 CA TYR A 46 -10.037 -31.216 3.410 1.00 0.00 C ATOM 700 C TYR A 46 -10.157 -30.948 4.907 1.00 0.00 C ATOM 701 O TYR A 46 -11.191 -30.448 5.319 1.00 0.00 O ATOM 702 CB TYR A 46 -9.525 -32.640 3.185 1.00 0.00 C ATOM 703 CG TYR A 46 -8.074 -32.595 2.768 1.00 0.00 C ATOM 704 CD1 TYR A 46 -7.070 -32.517 3.739 1.00 0.00 C ATOM 705 CD2 TYR A 46 -7.736 -32.630 1.410 1.00 0.00 C ATOM 706 CE1 TYR A 46 -5.726 -32.475 3.353 1.00 0.00 C ATOM 707 CE2 TYR A 46 -6.390 -32.588 1.024 1.00 0.00 C ATOM 708 CZ TYR A 46 -5.385 -32.511 1.995 1.00 0.00 C ATOM 709 OH TYR A 46 -4.059 -32.469 1.616 1.00 0.00 O ATOM 710 OXT TYR A 46 -9.211 -31.245 5.619 1.00 0.00 O ATOM 0 H TYR A 46 -8.141 -30.484 2.882 1.00 0.00 H new ATOM 0 HA TYR A 46 -11.020 -31.107 2.953 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -9.634 -33.225 4.098 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -10.120 -33.134 2.417 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -7.332 -32.489 4.786 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -8.512 -32.689 0.661 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -4.951 -32.415 4.103 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -6.128 -32.615 -0.023 1.00 0.00 H new ATOM 0 HH TYR A 46 -3.997 -32.504 0.639 1.00 0.00 H new TER 720 TYR A 46