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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -145:sc= -0.2 (180deg=-1.56!) USER MOD Single : A 9 THR OG1 : rot 71:sc= 0.645 USER MOD Single : A 11 THR OG1 : rot 73:sc= 0.531 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 75:sc= 0.00357 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 68:sc= 1.23 USER MOD Single : A 28 ASN :FLIP amide:sc= 0 F(o=-0.97,f=0) USER MOD Single : A 30 LYS NZ :NH3+ -158:sc= -0.0642 (180deg=-0.464) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0393 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.540 30.761 10.482 1.00 0.00 N ATOM 2 CA ALA A 1 3.226 29.590 11.097 1.00 0.00 C ATOM 3 C ALA A 1 2.235 28.441 11.235 1.00 0.00 C ATOM 4 O ALA A 1 2.487 27.333 10.756 1.00 0.00 O ATOM 5 CB ALA A 1 3.768 29.983 12.472 1.00 0.00 C ATOM 0 H1 ALA A 1 3.214 31.547 10.386 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.179 30.498 9.543 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.747 31.056 11.087 1.00 0.00 H new ATOM 0 HA ALA A 1 4.055 29.273 10.464 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.270 29.127 12.923 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.477 30.804 12.363 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.944 30.299 13.111 1.00 0.00 H new ATOM 11 N SER A 2 1.110 28.711 11.890 1.00 0.00 N ATOM 12 CA SER A 2 0.086 27.691 12.083 1.00 0.00 C ATOM 13 C SER A 2 -0.487 27.249 10.742 1.00 0.00 C ATOM 14 O SER A 2 -0.531 26.055 10.438 1.00 0.00 O ATOM 15 CB SER A 2 -1.038 28.242 12.962 1.00 0.00 C ATOM 16 OG SER A 2 -1.719 27.160 13.585 1.00 0.00 O ATOM 0 H SER A 2 0.886 29.621 12.293 1.00 0.00 H new ATOM 0 HA SER A 2 0.543 26.831 12.572 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.629 28.913 13.717 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.734 28.826 12.360 1.00 0.00 H new ATOM 0 HG SER A 2 -2.439 27.509 14.151 1.00 0.00 H new ATOM 22 N LYS A 3 -0.926 28.214 9.943 1.00 0.00 N ATOM 23 CA LYS A 3 -1.495 27.912 8.635 1.00 0.00 C ATOM 24 C LYS A 3 -0.503 27.129 7.786 1.00 0.00 C ATOM 25 O LYS A 3 -0.890 26.244 7.021 1.00 0.00 O ATOM 26 CB LYS A 3 -1.873 29.206 7.916 1.00 0.00 C ATOM 27 CG LYS A 3 -2.759 30.059 8.826 1.00 0.00 C ATOM 28 CD LYS A 3 -3.388 31.195 8.016 1.00 0.00 C ATOM 29 CE LYS A 3 -3.200 32.519 8.758 1.00 0.00 C ATOM 30 NZ LYS A 3 -3.550 32.340 10.196 1.00 0.00 N ATOM 0 H LYS A 3 -0.899 29.207 10.176 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.388 27.305 8.782 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.974 29.759 7.645 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.399 28.978 6.989 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.539 29.442 9.272 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.168 30.468 9.646 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.927 31.251 7.030 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.449 31.001 7.861 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.168 32.857 8.664 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.830 33.290 8.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.993 33.209 10.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.214 31.546 10.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.687 32.140 10.741 1.00 0.00 H new ATOM 44 N GLU A 4 0.775 27.463 7.919 1.00 0.00 N ATOM 45 CA GLU A 4 1.817 26.787 7.153 1.00 0.00 C ATOM 46 C GLU A 4 1.912 25.315 7.543 1.00 0.00 C ATOM 47 O GLU A 4 1.818 24.429 6.692 1.00 0.00 O ATOM 48 CB GLU A 4 3.167 27.464 7.397 1.00 0.00 C ATOM 49 CG GLU A 4 4.248 26.761 6.575 1.00 0.00 C ATOM 50 CD GLU A 4 5.129 27.794 5.878 1.00 0.00 C ATOM 51 OE1 GLU A 4 5.518 28.747 6.533 1.00 0.00 O ATOM 52 OE2 GLU A 4 5.400 27.615 4.703 1.00 0.00 O ATOM 0 H GLU A 4 1.114 28.193 8.546 1.00 0.00 H new ATOM 0 HA GLU A 4 1.558 26.853 6.096 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.113 28.517 7.121 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.419 27.425 8.457 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.856 26.130 7.223 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.786 26.107 5.836 1.00 0.00 H new ATOM 59 N LEU A 5 2.110 25.061 8.831 1.00 0.00 N ATOM 60 CA LEU A 5 2.224 23.692 9.321 1.00 0.00 C ATOM 61 C LEU A 5 0.977 22.889 8.969 1.00 0.00 C ATOM 62 O LEU A 5 1.054 21.697 8.672 1.00 0.00 O ATOM 63 CB LEU A 5 2.425 23.694 10.838 1.00 0.00 C ATOM 64 CG LEU A 5 3.859 24.116 11.161 1.00 0.00 C ATOM 65 CD1 LEU A 5 3.880 24.872 12.492 1.00 0.00 C ATOM 66 CD2 LEU A 5 4.745 22.873 11.268 1.00 0.00 C ATOM 0 H LEU A 5 2.195 25.779 9.551 1.00 0.00 H new ATOM 0 HA LEU A 5 3.086 23.226 8.843 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.718 24.378 11.308 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.226 22.702 11.243 1.00 0.00 H new ATOM 0 HG LEU A 5 4.235 24.763 10.368 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.902 25.173 12.723 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.249 25.757 12.418 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.505 24.224 13.284 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.767 23.173 11.498 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.370 22.226 12.061 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.730 22.333 10.321 1.00 0.00 H new ATOM 78 N GLU A 6 -0.176 23.549 8.999 1.00 0.00 N ATOM 79 CA GLU A 6 -1.430 22.883 8.676 1.00 0.00 C ATOM 80 C GLU A 6 -1.390 22.337 7.253 1.00 0.00 C ATOM 81 O GLU A 6 -1.733 21.179 7.012 1.00 0.00 O ATOM 82 CB GLU A 6 -2.595 23.867 8.822 1.00 0.00 C ATOM 83 CG GLU A 6 -3.923 23.113 8.707 1.00 0.00 C ATOM 84 CD GLU A 6 -4.578 22.999 10.080 1.00 0.00 C ATOM 85 OE1 GLU A 6 -5.240 23.941 10.482 1.00 0.00 O ATOM 86 OE2 GLU A 6 -4.408 21.967 10.710 1.00 0.00 O ATOM 0 H GLU A 6 -0.267 24.536 9.241 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.572 22.052 9.367 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.536 24.375 9.784 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.534 24.635 8.051 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.589 23.635 8.019 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.752 22.119 8.293 1.00 0.00 H new ATOM 93 N LEU A 7 -0.966 23.176 6.314 1.00 0.00 N ATOM 94 CA LEU A 7 -0.887 22.762 4.919 1.00 0.00 C ATOM 95 C LEU A 7 0.005 21.534 4.784 1.00 0.00 C ATOM 96 O LEU A 7 -0.316 20.598 4.053 1.00 0.00 O ATOM 97 CB LEU A 7 -0.324 23.905 4.067 1.00 0.00 C ATOM 98 CG LEU A 7 -1.451 24.559 3.262 1.00 0.00 C ATOM 99 CD1 LEU A 7 -2.437 25.230 4.219 1.00 0.00 C ATOM 100 CD2 LEU A 7 -0.859 25.611 2.323 1.00 0.00 C ATOM 0 H LEU A 7 -0.675 24.137 6.491 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.889 22.512 4.570 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.155 24.646 4.707 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.443 23.524 3.392 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.970 23.799 2.678 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.239 25.696 3.647 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.857 24.482 4.891 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.918 25.991 4.802 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.659 26.078 1.749 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.341 26.371 2.908 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.154 25.135 1.642 1.00 0.00 H new ATOM 112 N ILE A 8 1.124 21.545 5.496 1.00 0.00 N ATOM 113 CA ILE A 8 2.055 20.424 5.445 1.00 0.00 C ATOM 114 C ILE A 8 1.387 19.154 5.955 1.00 0.00 C ATOM 115 O ILE A 8 1.608 18.069 5.416 1.00 0.00 O ATOM 116 CB ILE A 8 3.294 20.729 6.291 1.00 0.00 C ATOM 117 CG1 ILE A 8 4.083 21.874 5.642 1.00 0.00 C ATOM 118 CG2 ILE A 8 4.176 19.480 6.384 1.00 0.00 C ATOM 119 CD1 ILE A 8 5.067 21.317 4.603 1.00 0.00 C ATOM 0 H ILE A 8 1.408 22.309 6.110 1.00 0.00 H new ATOM 0 HA ILE A 8 2.356 20.273 4.408 1.00 0.00 H new ATOM 0 HB ILE A 8 2.986 21.023 7.294 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.397 22.574 5.165 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.626 22.430 6.406 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.057 19.701 6.987 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.613 18.670 6.848 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.487 19.179 5.384 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.621 22.139 4.149 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.764 20.635 5.091 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.516 20.781 3.830 1.00 0.00 H new ATOM 131 N THR A 9 0.573 19.296 6.993 1.00 0.00 N ATOM 132 CA THR A 9 -0.125 18.154 7.568 1.00 0.00 C ATOM 133 C THR A 9 -0.989 17.476 6.510 1.00 0.00 C ATOM 134 O THR A 9 -0.951 16.257 6.350 1.00 0.00 O ATOM 135 CB THR A 9 -1.001 18.609 8.737 1.00 0.00 C ATOM 136 OG1 THR A 9 -0.203 19.310 9.680 1.00 0.00 O ATOM 137 CG2 THR A 9 -1.637 17.390 9.409 1.00 0.00 C ATOM 0 H THR A 9 0.381 20.186 7.452 1.00 0.00 H new ATOM 0 HA THR A 9 0.614 17.441 7.932 1.00 0.00 H new ATOM 0 HB THR A 9 -1.788 19.266 8.366 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.054 20.180 9.308 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.260 17.717 10.241 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.251 16.854 8.685 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.854 16.729 9.780 1.00 0.00 H new ATOM 145 N LEU A 10 -1.762 18.276 5.782 1.00 0.00 N ATOM 146 CA LEU A 10 -2.626 17.741 4.736 1.00 0.00 C ATOM 147 C LEU A 10 -1.796 17.099 3.633 1.00 0.00 C ATOM 148 O LEU A 10 -2.175 16.068 3.080 1.00 0.00 O ATOM 149 CB LEU A 10 -3.489 18.862 4.148 1.00 0.00 C ATOM 150 CG LEU A 10 -4.948 18.665 4.561 1.00 0.00 C ATOM 151 CD1 LEU A 10 -5.049 18.607 6.088 1.00 0.00 C ATOM 152 CD2 LEU A 10 -5.786 19.837 4.045 1.00 0.00 C ATOM 0 H LEU A 10 -1.808 19.289 5.896 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.271 16.980 5.175 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.130 19.830 4.497 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.407 18.865 3.061 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.319 17.732 4.137 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.090 18.467 6.379 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.453 17.774 6.461 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.676 19.539 6.513 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.826 19.698 4.339 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.410 20.768 4.470 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.719 19.882 2.958 1.00 0.00 H new ATOM 164 N THR A 11 -0.661 17.712 3.324 1.00 0.00 N ATOM 165 CA THR A 11 0.220 17.187 2.288 1.00 0.00 C ATOM 166 C THR A 11 0.737 15.808 2.679 1.00 0.00 C ATOM 167 O THR A 11 0.613 14.853 1.918 1.00 0.00 O ATOM 168 CB THR A 11 1.401 18.135 2.075 1.00 0.00 C ATOM 169 OG1 THR A 11 0.920 19.396 1.634 1.00 0.00 O ATOM 170 CG2 THR A 11 2.345 17.549 1.024 1.00 0.00 C ATOM 0 H THR A 11 -0.330 18.567 3.772 1.00 0.00 H new ATOM 0 HA THR A 11 -0.348 17.103 1.361 1.00 0.00 H new ATOM 0 HB THR A 11 1.941 18.261 3.014 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.491 19.862 2.382 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.186 18.225 0.873 1.00 0.00 H new ATOM 0 HG22 THR A 11 2.714 16.582 1.365 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.809 17.422 0.084 1.00 0.00 H new ATOM 178 N VAL A 12 1.319 15.711 3.867 1.00 0.00 N ATOM 179 CA VAL A 12 1.855 14.441 4.345 1.00 0.00 C ATOM 180 C VAL A 12 0.770 13.367 4.367 1.00 0.00 C ATOM 181 O VAL A 12 1.041 12.191 4.137 1.00 0.00 O ATOM 182 CB VAL A 12 2.424 14.614 5.755 1.00 0.00 C ATOM 183 CG1 VAL A 12 2.737 13.241 6.353 1.00 0.00 C ATOM 184 CG2 VAL A 12 3.707 15.445 5.693 1.00 0.00 C ATOM 0 H VAL A 12 1.432 16.491 4.515 1.00 0.00 H new ATOM 0 HA VAL A 12 2.646 14.127 3.664 1.00 0.00 H new ATOM 0 HB VAL A 12 1.690 15.125 6.379 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.142 13.365 7.357 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.824 12.648 6.401 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.469 12.730 5.727 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.110 15.567 6.698 1.00 0.00 H new ATOM 0 HG22 VAL A 12 4.440 14.936 5.067 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.486 16.425 5.270 1.00 0.00 H new ATOM 194 N GLY A 13 -0.456 13.779 4.653 1.00 0.00 N ATOM 195 CA GLY A 13 -1.575 12.847 4.717 1.00 0.00 C ATOM 196 C GLY A 13 -1.947 12.333 3.333 1.00 0.00 C ATOM 197 O GLY A 13 -2.147 11.137 3.135 1.00 0.00 O ATOM 0 H GLY A 13 -0.702 14.750 4.844 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.315 12.007 5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.436 13.340 5.168 1.00 0.00 H new ATOM 201 N PHE A 14 -2.026 13.246 2.379 1.00 0.00 N ATOM 202 CA PHE A 14 -2.370 12.886 1.011 1.00 0.00 C ATOM 203 C PHE A 14 -1.228 12.116 0.369 1.00 0.00 C ATOM 204 O PHE A 14 -1.447 11.260 -0.488 1.00 0.00 O ATOM 205 CB PHE A 14 -2.675 14.146 0.191 1.00 0.00 C ATOM 206 CG PHE A 14 -2.891 13.763 -1.254 1.00 0.00 C ATOM 207 CD1 PHE A 14 -4.060 13.094 -1.635 1.00 0.00 C ATOM 208 CD2 PHE A 14 -1.921 14.078 -2.214 1.00 0.00 C ATOM 209 CE1 PHE A 14 -4.260 12.740 -2.974 1.00 0.00 C ATOM 210 CE2 PHE A 14 -2.121 13.725 -3.553 1.00 0.00 C ATOM 211 CZ PHE A 14 -3.290 13.055 -3.933 1.00 0.00 C ATOM 0 H PHE A 14 -1.857 14.241 2.525 1.00 0.00 H new ATOM 0 HA PHE A 14 -3.258 12.254 1.031 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -3.562 14.643 0.584 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.851 14.854 0.272 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -4.808 12.851 -0.895 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.018 14.593 -1.921 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.162 12.224 -3.267 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.374 13.969 -4.293 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.444 12.781 -4.966 1.00 0.00 H new ATOM 221 N GLY A 15 -0.008 12.428 0.790 1.00 0.00 N ATOM 222 CA GLY A 15 1.172 11.760 0.245 1.00 0.00 C ATOM 223 C GLY A 15 1.248 10.319 0.730 1.00 0.00 C ATOM 224 O GLY A 15 1.634 9.419 -0.019 1.00 0.00 O ATOM 0 H GLY A 15 0.191 13.132 1.500 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.137 11.781 -0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.071 12.298 0.545 1.00 0.00 H new ATOM 228 N ILE A 16 0.871 10.108 1.985 1.00 0.00 N ATOM 229 CA ILE A 16 0.902 8.764 2.563 1.00 0.00 C ATOM 230 C ILE A 16 -0.188 7.891 1.953 1.00 0.00 C ATOM 231 O ILE A 16 0.004 6.692 1.743 1.00 0.00 O ATOM 232 CB ILE A 16 0.709 8.837 4.076 1.00 0.00 C ATOM 233 CG1 ILE A 16 1.972 9.408 4.724 1.00 0.00 C ATOM 234 CG2 ILE A 16 0.439 7.437 4.629 1.00 0.00 C ATOM 235 CD1 ILE A 16 1.639 9.906 6.130 1.00 0.00 C ATOM 0 H ILE A 16 0.544 10.838 2.618 1.00 0.00 H new ATOM 0 HA ILE A 16 1.873 8.321 2.343 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.140 9.483 4.301 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.748 8.644 4.771 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.366 10.225 4.120 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.302 7.493 5.709 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.462 7.032 4.169 1.00 0.00 H new ATOM 0 HG23 ILE A 16 1.285 6.787 4.404 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.537 10.313 6.594 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.877 10.683 6.070 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.265 9.077 6.730 1.00 0.00 H new ATOM 247 N LEU A 17 -1.331 8.500 1.675 1.00 0.00 N ATOM 248 CA LEU A 17 -2.451 7.767 1.090 1.00 0.00 C ATOM 249 C LEU A 17 -2.104 7.272 -0.309 1.00 0.00 C ATOM 250 O LEU A 17 -2.335 6.110 -0.642 1.00 0.00 O ATOM 251 CB LEU A 17 -3.689 8.666 1.025 1.00 0.00 C ATOM 252 CG LEU A 17 -4.926 7.864 1.442 1.00 0.00 C ATOM 253 CD1 LEU A 17 -4.941 7.686 2.962 1.00 0.00 C ATOM 254 CD2 LEU A 17 -6.187 8.615 1.005 1.00 0.00 C ATOM 0 H LEU A 17 -1.510 9.490 1.842 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.661 6.904 1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.562 9.526 1.682 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.817 9.053 0.014 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.898 6.884 0.966 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.823 7.115 3.253 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.044 7.152 3.275 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.967 8.664 3.443 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.069 8.047 1.300 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -6.210 9.595 1.481 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.180 8.738 -0.078 1.00 0.00 H new ATOM 266 N ILE A 18 -1.549 8.158 -1.124 1.00 0.00 N ATOM 267 CA ILE A 18 -1.177 7.794 -2.483 1.00 0.00 C ATOM 268 C ILE A 18 -0.171 6.649 -2.475 1.00 0.00 C ATOM 269 O ILE A 18 -0.266 5.724 -3.280 1.00 0.00 O ATOM 270 CB ILE A 18 -0.574 9.004 -3.201 1.00 0.00 C ATOM 271 CG1 ILE A 18 -1.627 10.115 -3.301 1.00 0.00 C ATOM 272 CG2 ILE A 18 -0.117 8.596 -4.605 1.00 0.00 C ATOM 273 CD1 ILE A 18 -2.472 9.930 -4.570 1.00 0.00 C ATOM 0 H ILE A 18 -1.348 9.125 -0.871 1.00 0.00 H new ATOM 0 HA ILE A 18 -2.074 7.469 -3.011 1.00 0.00 H new ATOM 0 HB ILE A 18 0.285 9.369 -2.638 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.270 10.097 -2.421 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -1.138 11.089 -3.319 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.312 9.460 -5.113 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.634 7.810 -4.529 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.971 8.228 -5.173 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.216 10.724 -4.631 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.826 9.971 -5.447 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.975 8.964 -4.535 1.00 0.00 H new ATOM 285 N PHE A 19 0.785 6.717 -1.557 1.00 0.00 N ATOM 286 CA PHE A 19 1.802 5.679 -1.451 1.00 0.00 C ATOM 287 C PHE A 19 1.167 4.353 -1.042 1.00 0.00 C ATOM 288 O PHE A 19 1.504 3.298 -1.578 1.00 0.00 O ATOM 289 CB PHE A 19 2.859 6.084 -0.422 1.00 0.00 C ATOM 290 CG PHE A 19 3.826 4.943 -0.219 1.00 0.00 C ATOM 291 CD1 PHE A 19 4.784 4.654 -1.198 1.00 0.00 C ATOM 292 CD2 PHE A 19 3.766 4.175 0.950 1.00 0.00 C ATOM 293 CE1 PHE A 19 5.681 3.598 -1.008 1.00 0.00 C ATOM 294 CE2 PHE A 19 4.664 3.118 1.140 1.00 0.00 C ATOM 295 CZ PHE A 19 5.622 2.828 0.161 1.00 0.00 C ATOM 0 H PHE A 19 0.877 7.474 -0.880 1.00 0.00 H new ATOM 0 HA PHE A 19 2.277 5.558 -2.425 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.393 6.971 -0.763 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.382 6.343 0.523 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.830 5.246 -2.100 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.027 4.398 1.705 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.420 3.376 -1.763 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.618 2.526 2.042 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.314 2.012 0.307 1.00 0.00 H new ATOM 305 N SER A 20 0.243 4.418 -0.090 1.00 0.00 N ATOM 306 CA SER A 20 -0.433 3.218 0.382 1.00 0.00 C ATOM 307 C SER A 20 -1.288 2.611 -0.726 1.00 0.00 C ATOM 308 O SER A 20 -1.345 1.388 -0.866 1.00 0.00 O ATOM 309 CB SER A 20 -1.315 3.551 1.586 1.00 0.00 C ATOM 310 OG SER A 20 -0.732 3.009 2.766 1.00 0.00 O ATOM 0 H SER A 20 -0.052 5.281 0.366 1.00 0.00 H new ATOM 0 HA SER A 20 0.325 2.493 0.678 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.422 4.631 1.684 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.315 3.143 1.441 1.00 0.00 H new ATOM 0 HG SER A 20 -1.296 3.224 3.538 1.00 0.00 H new ATOM 316 N LEU A 21 -1.949 3.465 -1.506 1.00 0.00 N ATOM 317 CA LEU A 21 -2.791 3.000 -2.590 1.00 0.00 C ATOM 318 C LEU A 21 -1.979 2.188 -3.590 1.00 0.00 C ATOM 319 O LEU A 21 -2.436 1.158 -4.081 1.00 0.00 O ATOM 320 CB LEU A 21 -3.421 4.204 -3.296 1.00 0.00 C ATOM 321 CG LEU A 21 -4.346 3.711 -4.403 1.00 0.00 C ATOM 322 CD1 LEU A 21 -5.732 4.329 -4.228 1.00 0.00 C ATOM 323 CD2 LEU A 21 -3.775 4.117 -5.763 1.00 0.00 C ATOM 0 H LEU A 21 -1.913 4.479 -1.402 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.573 2.362 -2.179 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.980 4.808 -2.581 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.643 4.843 -3.714 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.425 2.625 -4.350 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.391 3.975 -5.021 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.140 4.039 -3.260 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.655 5.415 -4.278 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.436 3.765 -6.555 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.694 5.203 -5.814 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.788 3.673 -5.890 1.00 0.00 H new ATOM 335 N ILE A 22 -0.778 2.662 -3.891 1.00 0.00 N ATOM 336 CA ILE A 22 0.084 1.970 -4.846 1.00 0.00 C ATOM 337 C ILE A 22 0.519 0.614 -4.299 1.00 0.00 C ATOM 338 O ILE A 22 0.616 -0.365 -5.041 1.00 0.00 O ATOM 339 CB ILE A 22 1.318 2.821 -5.151 1.00 0.00 C ATOM 340 CG1 ILE A 22 0.886 4.113 -5.848 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.263 2.041 -6.066 1.00 0.00 C ATOM 342 CD1 ILE A 22 2.046 5.110 -5.839 1.00 0.00 C ATOM 0 H ILE A 22 -0.379 3.513 -3.494 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.482 1.811 -5.764 1.00 0.00 H new ATOM 0 HB ILE A 22 1.831 3.063 -4.220 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.582 3.902 -6.873 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.021 4.541 -5.341 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.142 2.648 -6.283 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.571 1.120 -5.571 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.750 1.799 -6.997 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.739 6.030 -6.335 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.329 5.330 -4.810 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.899 4.681 -6.366 1.00 0.00 H new ATOM 354 N VAL A 23 0.773 0.563 -2.999 1.00 0.00 N ATOM 355 CA VAL A 23 1.194 -0.677 -2.361 1.00 0.00 C ATOM 356 C VAL A 23 0.095 -1.728 -2.461 1.00 0.00 C ATOM 357 O VAL A 23 0.332 -2.847 -2.913 1.00 0.00 O ATOM 358 CB VAL A 23 1.528 -0.419 -0.889 1.00 0.00 C ATOM 359 CG1 VAL A 23 1.936 -1.733 -0.221 1.00 0.00 C ATOM 360 CG2 VAL A 23 2.684 0.579 -0.796 1.00 0.00 C ATOM 0 H VAL A 23 0.696 1.361 -2.368 1.00 0.00 H new ATOM 0 HA VAL A 23 2.082 -1.047 -2.874 1.00 0.00 H new ATOM 0 HB VAL A 23 0.653 -0.010 -0.384 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.174 -1.550 0.827 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.114 -2.446 -0.287 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.812 -2.141 -0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.922 0.763 0.252 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.559 0.170 -1.301 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.395 1.516 -1.272 1.00 0.00 H new ATOM 370 N THR A 24 -1.112 -1.358 -2.047 1.00 0.00 N ATOM 371 CA THR A 24 -2.240 -2.279 -2.100 1.00 0.00 C ATOM 372 C THR A 24 -2.502 -2.716 -3.537 1.00 0.00 C ATOM 373 O THR A 24 -2.938 -3.839 -3.786 1.00 0.00 O ATOM 374 CB THR A 24 -3.492 -1.604 -1.534 1.00 0.00 C ATOM 375 OG1 THR A 24 -3.254 -1.230 -0.183 1.00 0.00 O ATOM 376 CG2 THR A 24 -4.673 -2.575 -1.595 1.00 0.00 C ATOM 0 H THR A 24 -1.333 -0.435 -1.674 1.00 0.00 H new ATOM 0 HA THR A 24 -1.999 -3.157 -1.501 1.00 0.00 H new ATOM 0 HB THR A 24 -3.725 -0.717 -2.124 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.679 -0.437 -0.160 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.563 -2.092 -1.191 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.854 -2.863 -2.631 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.444 -3.464 -1.006 1.00 0.00 H new ATOM 384 N TYR A 25 -2.231 -1.817 -4.481 1.00 0.00 N ATOM 385 CA TYR A 25 -2.442 -2.120 -5.892 1.00 0.00 C ATOM 386 C TYR A 25 -1.491 -3.223 -6.346 1.00 0.00 C ATOM 387 O TYR A 25 -1.907 -4.180 -7.000 1.00 0.00 O ATOM 388 CB TYR A 25 -2.220 -0.864 -6.738 1.00 0.00 C ATOM 389 CG TYR A 25 -2.439 -1.192 -8.195 1.00 0.00 C ATOM 390 CD1 TYR A 25 -3.737 -1.394 -8.680 1.00 0.00 C ATOM 391 CD2 TYR A 25 -1.344 -1.293 -9.061 1.00 0.00 C ATOM 392 CE1 TYR A 25 -3.940 -1.698 -10.032 1.00 0.00 C ATOM 393 CE2 TYR A 25 -1.546 -1.597 -10.414 1.00 0.00 C ATOM 394 CZ TYR A 25 -2.845 -1.799 -10.899 1.00 0.00 C ATOM 395 OH TYR A 25 -3.045 -2.098 -12.231 1.00 0.00 O ATOM 0 H TYR A 25 -1.868 -0.882 -4.296 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.468 -2.463 -6.024 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.905 -0.076 -6.425 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.209 -0.486 -6.588 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.582 -1.315 -8.011 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.343 -1.137 -8.686 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.941 -1.855 -10.406 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.701 -1.676 -11.082 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.181 -2.129 -12.693 1.00 0.00 H new ATOM 405 N CYS A 26 -0.218 -3.082 -5.986 1.00 0.00 N ATOM 406 CA CYS A 26 0.782 -4.074 -6.357 1.00 0.00 C ATOM 407 C CYS A 26 0.375 -5.450 -5.841 1.00 0.00 C ATOM 408 O CYS A 26 0.596 -6.462 -6.504 1.00 0.00 O ATOM 409 CB CYS A 26 2.142 -3.687 -5.769 1.00 0.00 C ATOM 410 SG CYS A 26 2.665 -2.097 -6.454 1.00 0.00 S ATOM 0 H CYS A 26 0.141 -2.297 -5.443 1.00 0.00 H new ATOM 0 HA CYS A 26 0.855 -4.109 -7.444 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.076 -3.623 -4.683 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.881 -4.455 -5.998 1.00 0.00 H new ATOM 0 HG CYS A 26 1.881 -1.157 -6.016 1.00 0.00 H new ATOM 416 N ILE A 27 -0.221 -5.475 -4.653 1.00 0.00 N ATOM 417 CA ILE A 27 -0.651 -6.739 -4.058 1.00 0.00 C ATOM 418 C ILE A 27 -1.870 -7.289 -4.785 1.00 0.00 C ATOM 419 O ILE A 27 -1.865 -8.430 -5.247 1.00 0.00 O ATOM 420 CB ILE A 27 -0.987 -6.533 -2.576 1.00 0.00 C ATOM 421 CG1 ILE A 27 0.258 -6.033 -1.830 1.00 0.00 C ATOM 422 CG2 ILE A 27 -1.455 -7.853 -1.958 1.00 0.00 C ATOM 423 CD1 ILE A 27 1.415 -7.037 -1.964 1.00 0.00 C ATOM 0 H ILE A 27 -0.416 -4.648 -4.089 1.00 0.00 H new ATOM 0 HA ILE A 27 0.165 -7.456 -4.150 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.784 -5.795 -2.492 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.562 -5.065 -2.229 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.021 -5.883 -0.777 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.692 -7.698 -0.905 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.344 -8.205 -2.482 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.663 -8.597 -2.046 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.286 -6.662 -1.428 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.115 -7.996 -1.542 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.665 -7.166 -3.017 1.00 0.00 H new ATOM 435 N ASN A 28 -2.909 -6.476 -4.881 1.00 0.00 N ATOM 436 CA ASN A 28 -4.129 -6.895 -5.559 1.00 0.00 C ATOM 437 C ASN A 28 -3.804 -7.518 -6.912 1.00 0.00 C ATOM 438 O ASN A 28 -4.366 -8.547 -7.286 1.00 0.00 O ATOM 439 CB ASN A 28 -5.053 -5.695 -5.757 1.00 0.00 C ATOM 440 CG ASN A 28 -5.865 -5.442 -4.493 1.00 0.00 C ATOM 441 OD1 ASN A 28 -5.371 -5.777 -3.332 1.00 0.00 O flip ATOM 442 ND2 ASN A 28 -6.982 -4.929 -4.565 1.00 0.00 N flip ATOM 0 H ASN A 28 -2.935 -5.529 -4.502 1.00 0.00 H new ATOM 0 HA ASN A 28 -4.629 -7.640 -4.940 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.465 -4.811 -6.003 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -5.722 -5.877 -6.598 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.366 -4.668 -5.473 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.524 -4.765 -3.716 1.00 0.00 H new ATOM 449 N ALA A 29 -2.898 -6.886 -7.646 1.00 0.00 N ATOM 450 CA ALA A 29 -2.513 -7.387 -8.961 1.00 0.00 C ATOM 451 C ALA A 29 -1.874 -8.767 -8.854 1.00 0.00 C ATOM 452 O ALA A 29 -2.245 -9.693 -9.577 1.00 0.00 O ATOM 453 CB ALA A 29 -1.531 -6.420 -9.620 1.00 0.00 C ATOM 0 H ALA A 29 -2.419 -6.033 -7.358 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.413 -7.467 -9.570 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.248 -6.801 -10.601 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.002 -5.443 -9.732 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.641 -6.325 -8.998 1.00 0.00 H new ATOM 459 N LYS A 30 -0.908 -8.893 -7.956 1.00 0.00 N ATOM 460 CA LYS A 30 -0.217 -10.164 -7.764 1.00 0.00 C ATOM 461 C LYS A 30 -1.199 -11.259 -7.362 1.00 0.00 C ATOM 462 O LYS A 30 -0.968 -12.441 -7.621 1.00 0.00 O ATOM 463 CB LYS A 30 0.858 -10.020 -6.688 1.00 0.00 C ATOM 464 CG LYS A 30 1.920 -9.021 -7.159 1.00 0.00 C ATOM 465 CD LYS A 30 3.225 -9.762 -7.456 1.00 0.00 C ATOM 466 CE LYS A 30 4.192 -8.824 -8.183 1.00 0.00 C ATOM 467 NZ LYS A 30 3.694 -8.573 -9.565 1.00 0.00 N ATOM 0 H LYS A 30 -0.585 -8.138 -7.352 1.00 0.00 H new ATOM 0 HA LYS A 30 0.250 -10.443 -8.708 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.410 -9.678 -5.755 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.317 -10.988 -6.486 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.574 -8.501 -8.052 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.086 -8.263 -6.393 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.674 -10.116 -6.528 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.025 -10.641 -8.069 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.280 -7.883 -7.640 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.188 -9.266 -8.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.484 -8.268 -10.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.282 -9.447 -9.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.968 -7.829 -9.543 1.00 0.00 H new ATOM 481 N ALA A 31 -2.292 -10.860 -6.723 1.00 0.00 N ATOM 482 CA ALA A 31 -3.304 -11.817 -6.284 1.00 0.00 C ATOM 483 C ALA A 31 -4.308 -12.096 -7.396 1.00 0.00 C ATOM 484 O ALA A 31 -4.987 -13.130 -7.400 1.00 0.00 O ATOM 485 CB ALA A 31 -4.031 -11.276 -5.052 1.00 0.00 C ATOM 0 H ALA A 31 -2.501 -9.887 -6.498 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.805 -12.752 -6.030 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.785 -11.994 -4.730 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.314 -11.117 -4.247 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.514 -10.331 -5.300 1.00 0.00 H new ATOM 491 N ASP A 32 -4.399 -11.168 -8.336 1.00 0.00 N ATOM 492 CA ASP A 32 -5.325 -11.314 -9.455 1.00 0.00 C ATOM 493 C ASP A 32 -4.726 -12.179 -10.552 1.00 0.00 C ATOM 494 O ASP A 32 -5.448 -12.793 -11.340 1.00 0.00 O ATOM 495 CB ASP A 32 -5.685 -9.938 -10.022 1.00 0.00 C ATOM 496 CG ASP A 32 -6.805 -9.310 -9.199 1.00 0.00 C ATOM 497 OD1 ASP A 32 -7.822 -9.962 -9.026 1.00 0.00 O ATOM 498 OD2 ASP A 32 -6.633 -8.185 -8.760 1.00 0.00 O ATOM 0 H ASP A 32 -3.848 -10.310 -8.349 1.00 0.00 H new ATOM 0 HA ASP A 32 -6.227 -11.802 -9.085 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.808 -9.291 -10.011 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.997 -10.035 -11.062 1.00 0.00 H new ATOM 503 N VAL A 33 -3.407 -12.221 -10.599 1.00 0.00 N ATOM 504 CA VAL A 33 -2.715 -13.015 -11.609 1.00 0.00 C ATOM 505 C VAL A 33 -2.967 -14.501 -11.384 1.00 0.00 C ATOM 506 O VAL A 33 -2.906 -15.299 -12.320 1.00 0.00 O ATOM 507 CB VAL A 33 -1.211 -12.731 -11.566 1.00 0.00 C ATOM 508 CG1 VAL A 33 -0.506 -13.498 -12.690 1.00 0.00 C ATOM 509 CG2 VAL A 33 -0.975 -11.231 -11.748 1.00 0.00 C ATOM 0 H VAL A 33 -2.793 -11.720 -9.957 1.00 0.00 H new ATOM 0 HA VAL A 33 -3.102 -12.738 -12.589 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.809 -13.053 -10.605 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.564 -13.293 -12.655 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.675 -14.567 -12.562 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.905 -13.180 -13.653 1.00 0.00 H new ATOM 0 HG21 VAL A 33 0.095 -11.025 -11.718 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.379 -10.913 -12.709 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.472 -10.685 -10.947 1.00 0.00 H new ATOM 519 N LEU A 34 -3.255 -14.864 -10.138 1.00 0.00 N ATOM 520 CA LEU A 34 -3.519 -16.259 -9.802 1.00 0.00 C ATOM 521 C LEU A 34 -5.005 -16.555 -9.843 1.00 0.00 C ATOM 522 O LEU A 34 -5.455 -17.449 -10.555 1.00 0.00 O ATOM 523 CB LEU A 34 -2.961 -16.580 -8.408 1.00 0.00 C ATOM 524 CG LEU A 34 -1.435 -16.718 -8.467 1.00 0.00 C ATOM 525 CD1 LEU A 34 -1.064 -17.933 -9.317 1.00 0.00 C ATOM 526 CD2 LEU A 34 -0.826 -15.459 -9.092 1.00 0.00 C ATOM 0 H LEU A 34 -3.311 -14.218 -9.350 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.023 -16.887 -10.542 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.235 -15.791 -7.708 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.403 -17.504 -8.035 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.047 -16.846 -7.456 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.021 -18.030 -9.359 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.492 -18.832 -8.873 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.456 -17.804 -10.326 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.258 -15.561 -9.132 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.216 -15.329 -10.102 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.087 -14.590 -8.488 1.00 0.00 H new ATOM 538 N PHE A 35 -5.749 -15.798 -9.076 1.00 0.00 N ATOM 539 CA PHE A 35 -7.203 -15.973 -9.024 1.00 0.00 C ATOM 540 C PHE A 35 -7.879 -15.317 -10.224 1.00 0.00 C ATOM 541 O PHE A 35 -9.013 -14.842 -10.142 1.00 0.00 O ATOM 542 CB PHE A 35 -7.762 -15.372 -7.746 1.00 0.00 C ATOM 543 CG PHE A 35 -7.517 -16.306 -6.583 1.00 0.00 C ATOM 544 CD1 PHE A 35 -8.226 -17.510 -6.494 1.00 0.00 C ATOM 545 CD2 PHE A 35 -6.576 -15.974 -5.600 1.00 0.00 C ATOM 546 CE1 PHE A 35 -7.994 -18.381 -5.423 1.00 0.00 C ATOM 547 CE2 PHE A 35 -6.344 -16.846 -4.530 1.00 0.00 C ATOM 548 CZ PHE A 35 -7.053 -18.050 -4.442 1.00 0.00 C ATOM 0 H PHE A 35 -5.387 -15.055 -8.478 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.408 -17.043 -9.046 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.293 -14.407 -7.553 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -8.831 -15.190 -7.858 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.952 -17.767 -7.251 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.029 -15.045 -5.668 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -8.542 -19.309 -5.354 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.618 -16.590 -3.772 1.00 0.00 H new ATOM 0 HZ PHE A 35 -6.874 -18.723 -3.617 1.00 0.00 H new ATOM 558 N ILE A 36 -7.174 -15.307 -11.336 1.00 0.00 N ATOM 559 CA ILE A 36 -7.699 -14.721 -12.571 1.00 0.00 C ATOM 560 C ILE A 36 -9.174 -15.056 -12.731 1.00 0.00 C ATOM 561 O ILE A 36 -10.043 -14.334 -12.246 1.00 0.00 O ATOM 562 CB ILE A 36 -6.921 -15.240 -13.786 1.00 0.00 C ATOM 563 CG1 ILE A 36 -5.485 -14.718 -13.732 1.00 0.00 C ATOM 564 CG2 ILE A 36 -7.588 -14.743 -15.070 1.00 0.00 C ATOM 565 CD1 ILE A 36 -4.574 -15.636 -14.551 1.00 0.00 C ATOM 0 H ILE A 36 -6.235 -15.696 -11.419 1.00 0.00 H new ATOM 0 HA ILE A 36 -7.582 -13.639 -12.510 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.916 -16.330 -13.773 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -5.442 -13.702 -14.124 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -5.141 -14.676 -12.698 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -7.035 -15.112 -15.934 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.614 -15.109 -15.112 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -7.591 -13.653 -15.080 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.551 -15.263 -14.512 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -4.608 -16.645 -14.139 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.913 -15.656 -15.587 1.00 0.00 H new ATOM 577 N ALA A 37 -9.444 -16.156 -13.411 1.00 0.00 N ATOM 578 CA ALA A 37 -10.819 -16.586 -13.632 1.00 0.00 C ATOM 579 C ALA A 37 -11.480 -16.976 -12.308 1.00 0.00 C ATOM 580 O ALA A 37 -10.798 -17.225 -11.313 1.00 0.00 O ATOM 581 CB ALA A 37 -10.862 -17.778 -14.590 1.00 0.00 C ATOM 0 H ALA A 37 -8.736 -16.767 -13.819 1.00 0.00 H new ATOM 0 HA ALA A 37 -11.365 -15.752 -14.073 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -11.897 -18.085 -14.743 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.423 -17.492 -15.546 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.297 -18.607 -14.165 1.00 0.00 H new ATOM 587 N PRO A 38 -12.787 -17.038 -12.281 1.00 0.00 N ATOM 588 CA PRO A 38 -13.553 -17.408 -11.060 1.00 0.00 C ATOM 589 C PRO A 38 -12.906 -18.567 -10.303 1.00 0.00 C ATOM 590 O PRO A 38 -12.165 -19.364 -10.878 1.00 0.00 O ATOM 591 CB PRO A 38 -14.926 -17.807 -11.602 1.00 0.00 C ATOM 592 CG PRO A 38 -15.080 -17.086 -12.901 1.00 0.00 C ATOM 593 CD PRO A 38 -13.678 -16.764 -13.419 1.00 0.00 C ATOM 0 HA PRO A 38 -13.596 -16.591 -10.340 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -14.991 -18.886 -11.744 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -15.717 -17.529 -10.905 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -15.622 -17.702 -13.619 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -15.658 -16.172 -12.766 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -13.422 -17.382 -14.280 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -13.603 -15.725 -13.739 1.00 0.00 H new ATOM 601 N ARG A 39 -13.195 -18.655 -9.009 1.00 0.00 N ATOM 602 CA ARG A 39 -12.636 -19.717 -8.179 1.00 0.00 C ATOM 603 C ARG A 39 -13.564 -20.925 -8.156 1.00 0.00 C ATOM 604 O ARG A 39 -14.788 -20.783 -8.113 1.00 0.00 O ATOM 605 CB ARG A 39 -12.418 -19.209 -6.752 1.00 0.00 C ATOM 606 CG ARG A 39 -13.735 -18.664 -6.194 1.00 0.00 C ATOM 607 CD ARG A 39 -13.493 -18.063 -4.810 1.00 0.00 C ATOM 608 NE ARG A 39 -13.376 -16.613 -4.906 1.00 0.00 N ATOM 609 CZ ARG A 39 -12.743 -15.912 -3.970 1.00 0.00 C ATOM 610 NH1 ARG A 39 -12.214 -16.521 -2.945 1.00 0.00 N ATOM 611 NH2 ARG A 39 -12.651 -14.614 -4.076 1.00 0.00 N ATOM 0 H ARG A 39 -13.809 -18.008 -8.514 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.679 -20.018 -8.606 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -12.050 -20.017 -6.120 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -11.658 -18.428 -6.745 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -14.141 -17.907 -6.865 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -14.474 -19.463 -6.131 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -14.314 -18.326 -4.142 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -12.584 -18.481 -4.378 1.00 0.00 H new ATOM 0 HE ARG A 39 -13.786 -16.128 -5.704 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.286 -17.535 -2.861 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.728 -15.983 -2.227 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -13.065 -14.137 -4.877 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.165 -14.077 -3.358 1.00 0.00 H new ATOM 625 N GLU A 40 -12.973 -22.119 -8.196 1.00 0.00 N ATOM 626 CA GLU A 40 -13.762 -23.335 -8.187 1.00 0.00 C ATOM 627 C GLU A 40 -13.961 -23.845 -6.757 1.00 0.00 C ATOM 628 O GLU A 40 -13.108 -23.633 -5.892 1.00 0.00 O ATOM 629 CB GLU A 40 -13.076 -24.416 -9.025 1.00 0.00 C ATOM 630 CG GLU A 40 -13.433 -24.211 -10.497 1.00 0.00 C ATOM 631 CD GLU A 40 -14.807 -24.805 -10.793 1.00 0.00 C ATOM 632 OE1 GLU A 40 -14.981 -25.990 -10.561 1.00 0.00 O ATOM 633 OE2 GLU A 40 -15.664 -24.065 -11.248 1.00 0.00 O ATOM 0 H GLU A 40 -11.964 -22.262 -8.234 1.00 0.00 H new ATOM 0 HA GLU A 40 -14.738 -23.108 -8.617 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -11.996 -24.367 -8.890 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.394 -25.405 -8.695 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -13.430 -23.147 -10.735 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -12.681 -24.682 -11.130 1.00 0.00 H new ATOM 640 N PRO A 41 -15.060 -24.505 -6.494 1.00 0.00 N ATOM 641 CA PRO A 41 -15.373 -25.046 -5.137 1.00 0.00 C ATOM 642 C PRO A 41 -14.408 -26.149 -4.713 1.00 0.00 C ATOM 643 O PRO A 41 -13.716 -26.026 -3.701 1.00 0.00 O ATOM 644 CB PRO A 41 -16.797 -25.592 -5.282 1.00 0.00 C ATOM 645 CG PRO A 41 -16.980 -25.846 -6.741 1.00 0.00 C ATOM 646 CD PRO A 41 -16.126 -24.814 -7.460 1.00 0.00 C ATOM 0 HA PRO A 41 -15.280 -24.282 -4.365 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -16.927 -26.508 -4.705 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -17.531 -24.876 -4.913 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -16.670 -26.858 -7.002 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -18.028 -25.750 -7.025 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -15.720 -25.210 -8.391 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -16.703 -23.926 -7.716 1.00 0.00 H new ATOM 654 N GLY A 42 -14.371 -27.226 -5.489 1.00 0.00 N ATOM 655 CA GLY A 42 -13.491 -28.346 -5.181 1.00 0.00 C ATOM 656 C GLY A 42 -14.096 -29.231 -4.095 1.00 0.00 C ATOM 657 O GLY A 42 -13.485 -29.453 -3.050 1.00 0.00 O ATOM 0 H GLY A 42 -14.936 -27.347 -6.330 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -13.317 -28.935 -6.081 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.521 -27.972 -4.853 1.00 0.00 H new ATOM 661 N ALA A 43 -15.303 -29.729 -4.348 1.00 0.00 N ATOM 662 CA ALA A 43 -15.983 -30.587 -3.385 1.00 0.00 C ATOM 663 C ALA A 43 -17.229 -31.207 -4.007 1.00 0.00 C ATOM 664 O ALA A 43 -18.192 -31.524 -3.308 1.00 0.00 O ATOM 665 CB ALA A 43 -16.378 -29.774 -2.150 1.00 0.00 C ATOM 0 H ALA A 43 -15.827 -29.554 -5.206 1.00 0.00 H new ATOM 0 HA ALA A 43 -15.301 -31.385 -3.092 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -16.886 -30.422 -1.435 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -15.484 -29.355 -1.689 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -17.047 -28.965 -2.445 1.00 0.00 H new ATOM 671 N VAL A 44 -17.207 -31.373 -5.325 1.00 0.00 N ATOM 672 CA VAL A 44 -18.342 -31.955 -6.032 1.00 0.00 C ATOM 673 C VAL A 44 -18.154 -33.459 -6.205 1.00 0.00 C ATOM 674 O VAL A 44 -17.150 -33.911 -6.757 1.00 0.00 O ATOM 675 CB VAL A 44 -18.496 -31.296 -7.403 1.00 0.00 C ATOM 676 CG1 VAL A 44 -19.646 -31.958 -8.163 1.00 0.00 C ATOM 677 CG2 VAL A 44 -18.797 -29.806 -7.220 1.00 0.00 C ATOM 0 H VAL A 44 -16.421 -31.115 -5.922 1.00 0.00 H new ATOM 0 HA VAL A 44 -19.242 -31.780 -5.442 1.00 0.00 H new ATOM 0 HB VAL A 44 -17.572 -31.415 -7.969 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -19.755 -31.487 -9.140 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -19.433 -33.019 -8.293 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -20.571 -31.840 -7.598 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -18.907 -29.334 -8.197 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -19.721 -29.688 -6.654 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -17.977 -29.333 -6.679 1.00 0.00 H new ATOM 687 N SER A 45 -19.127 -34.230 -5.728 1.00 0.00 N ATOM 688 CA SER A 45 -19.058 -35.684 -5.835 1.00 0.00 C ATOM 689 C SER A 45 -19.571 -36.146 -7.195 1.00 0.00 C ATOM 690 O SER A 45 -20.411 -35.489 -7.810 1.00 0.00 O ATOM 691 CB SER A 45 -19.890 -36.327 -4.726 1.00 0.00 C ATOM 692 OG SER A 45 -21.135 -35.650 -4.619 1.00 0.00 O ATOM 0 H SER A 45 -19.966 -33.876 -5.267 1.00 0.00 H new ATOM 0 HA SER A 45 -18.017 -35.990 -5.731 1.00 0.00 H new ATOM 0 HB2 SER A 45 -20.055 -37.382 -4.945 1.00 0.00 H new ATOM 0 HB3 SER A 45 -19.354 -36.278 -3.778 1.00 0.00 H new ATOM 0 HG SER A 45 -21.671 -36.062 -3.910 1.00 0.00 H new ATOM 698 N TYR A 46 -19.058 -37.283 -7.659 1.00 0.00 N ATOM 699 CA TYR A 46 -19.471 -37.823 -8.948 1.00 0.00 C ATOM 700 C TYR A 46 -20.598 -38.836 -8.770 1.00 0.00 C ATOM 701 O TYR A 46 -21.052 -38.997 -7.648 1.00 0.00 O ATOM 702 CB TYR A 46 -18.282 -38.499 -9.635 1.00 0.00 C ATOM 703 CG TYR A 46 -17.295 -37.446 -10.082 1.00 0.00 C ATOM 704 CD1 TYR A 46 -17.561 -36.677 -11.220 1.00 0.00 C ATOM 705 CD2 TYR A 46 -16.114 -37.241 -9.358 1.00 0.00 C ATOM 706 CE1 TYR A 46 -16.647 -35.701 -11.636 1.00 0.00 C ATOM 707 CE2 TYR A 46 -15.200 -36.266 -9.773 1.00 0.00 C ATOM 708 CZ TYR A 46 -15.467 -35.496 -10.911 1.00 0.00 C ATOM 709 OH TYR A 46 -14.564 -34.534 -11.320 1.00 0.00 O ATOM 710 OXT TYR A 46 -20.994 -39.434 -9.756 1.00 0.00 O ATOM 0 H TYR A 46 -18.362 -37.842 -7.166 1.00 0.00 H new ATOM 0 HA TYR A 46 -19.831 -37.000 -9.566 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -17.801 -39.197 -8.950 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -18.625 -39.079 -10.492 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -18.472 -36.836 -11.778 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -15.909 -37.835 -8.480 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -16.852 -35.107 -12.515 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -14.289 -36.108 -9.215 1.00 0.00 H new ATOM 0 HH TYR A 46 -13.800 -34.520 -10.706 1.00 0.00 H new TER 720 TYR A 46