USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 247 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.0892 K(o=0.089,f=-1.1) USER MOD Single : A 13 SER OG : rot 85:sc= 1.16 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0106 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.566 17.575 35.819 1.00 0.00 N ATOM 2 CA GLY A 1 7.545 17.964 34.788 1.00 0.00 C ATOM 3 C GLY A 1 7.526 19.465 34.587 1.00 0.00 C ATOM 4 O GLY A 1 6.515 19.991 34.120 1.00 0.00 O ATOM 0 H1 GLY A 1 6.589 16.543 35.948 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.804 18.041 36.718 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.613 17.866 35.520 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.543 17.642 35.085 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.314 17.461 33.849 1.00 0.00 H new ATOM 10 N SER A 2 8.627 20.153 34.921 1.00 0.00 N ATOM 11 CA SER A 2 8.730 21.630 34.897 1.00 0.00 C ATOM 12 C SER A 2 9.957 22.172 34.127 1.00 0.00 C ATOM 13 O SER A 2 10.294 23.354 34.254 1.00 0.00 O ATOM 14 CB SER A 2 8.702 22.209 36.324 1.00 0.00 C ATOM 15 OG SER A 2 7.691 21.644 37.143 1.00 0.00 O ATOM 0 H SER A 2 9.488 19.697 35.221 1.00 0.00 H new ATOM 0 HA SER A 2 7.853 21.967 34.344 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.672 22.046 36.793 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.553 23.287 36.267 1.00 0.00 H new ATOM 0 HG SER A 2 7.726 22.051 38.034 1.00 0.00 H new ATOM 21 N ALA A 3 10.647 21.340 33.337 1.00 0.00 N ATOM 22 CA ALA A 3 11.783 21.724 32.484 1.00 0.00 C ATOM 23 C ALA A 3 11.540 21.338 31.008 1.00 0.00 C ATOM 24 O ALA A 3 11.101 20.219 30.707 1.00 0.00 O ATOM 25 CB ALA A 3 13.066 21.116 33.066 1.00 0.00 C ATOM 0 H ALA A 3 10.424 20.347 33.270 1.00 0.00 H new ATOM 0 HA ALA A 3 11.894 22.808 32.480 1.00 0.00 H new ATOM 0 HB1 ALA A 3 13.916 21.394 32.442 1.00 0.00 H new ATOM 0 HB2 ALA A 3 13.220 21.492 34.078 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.975 20.030 33.092 1.00 0.00 H new ATOM 31 N PHE A 4 11.802 22.272 30.087 1.00 0.00 N ATOM 32 CA PHE A 4 11.277 22.244 28.716 1.00 0.00 C ATOM 33 C PHE A 4 12.220 22.864 27.672 1.00 0.00 C ATOM 34 O PHE A 4 12.827 23.916 27.880 1.00 0.00 O ATOM 35 CB PHE A 4 9.939 23.002 28.642 1.00 0.00 C ATOM 36 CG PHE A 4 8.899 22.645 29.685 1.00 0.00 C ATOM 37 CD1 PHE A 4 8.082 21.510 29.531 1.00 0.00 C ATOM 38 CD2 PHE A 4 8.732 23.479 30.806 1.00 0.00 C ATOM 39 CE1 PHE A 4 7.095 21.221 30.491 1.00 0.00 C ATOM 40 CE2 PHE A 4 7.734 23.202 31.754 1.00 0.00 C ATOM 41 CZ PHE A 4 6.915 22.075 31.594 1.00 0.00 C ATOM 0 H PHE A 4 12.394 23.081 30.275 1.00 0.00 H new ATOM 0 HA PHE A 4 11.159 21.187 28.477 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.147 24.069 28.720 1.00 0.00 H new ATOM 0 HB3 PHE A 4 9.505 22.833 27.656 1.00 0.00 H new ATOM 0 HD1 PHE A 4 8.212 20.862 28.677 1.00 0.00 H new ATOM 0 HD2 PHE A 4 9.375 24.337 30.938 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.475 20.343 30.381 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.598 23.855 32.604 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.144 21.862 32.320 1.00 0.00 H new ATOM 51 N CYS A 5 12.257 22.227 26.505 1.00 0.00 N ATOM 52 CA CYS A 5 12.788 22.732 25.235 1.00 0.00 C ATOM 53 C CYS A 5 12.199 21.874 24.096 1.00 0.00 C ATOM 54 O CYS A 5 11.912 20.692 24.314 1.00 0.00 O ATOM 55 CB CYS A 5 14.324 22.671 25.285 1.00 0.00 C ATOM 56 SG CYS A 5 15.232 22.830 23.722 1.00 0.00 S ATOM 0 H CYS A 5 11.893 21.279 26.412 1.00 0.00 H new ATOM 0 HA CYS A 5 12.507 23.770 25.058 1.00 0.00 H new ATOM 0 HB2 CYS A 5 14.668 23.460 25.953 1.00 0.00 H new ATOM 0 HB3 CYS A 5 14.606 21.722 25.741 1.00 0.00 H new ATOM 61 N ASN A 6 12.005 22.431 22.897 1.00 0.00 N ATOM 62 CA ASN A 6 11.559 21.665 21.726 1.00 0.00 C ATOM 63 C ASN A 6 12.575 21.751 20.582 1.00 0.00 C ATOM 64 O ASN A 6 13.150 22.811 20.320 1.00 0.00 O ATOM 65 CB ASN A 6 10.158 22.122 21.290 1.00 0.00 C ATOM 66 CG ASN A 6 9.699 21.377 20.050 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.727 21.902 18.946 1.00 0.00 O ATOM 68 ND2 ASN A 6 9.364 20.116 20.166 1.00 0.00 N ATOM 0 H ASN A 6 12.152 23.423 22.709 1.00 0.00 H new ATOM 0 HA ASN A 6 11.493 20.614 22.006 1.00 0.00 H new ATOM 0 HB2 ASN A 6 9.449 21.955 22.101 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.168 23.194 21.091 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.127 19.573 19.336 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.340 19.677 21.086 1.00 0.00 H new ATOM 75 N LEU A 7 12.763 20.641 19.858 1.00 0.00 N ATOM 76 CA LEU A 7 13.723 20.570 18.761 1.00 0.00 C ATOM 77 C LEU A 7 13.458 21.626 17.706 1.00 0.00 C ATOM 78 O LEU A 7 14.383 22.350 17.378 1.00 0.00 O ATOM 79 CB LEU A 7 13.772 19.165 18.155 1.00 0.00 C ATOM 80 CG LEU A 7 14.965 19.011 17.186 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.457 17.563 17.276 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.582 19.253 15.723 1.00 0.00 C ATOM 0 H LEU A 7 12.254 19.772 20.019 1.00 0.00 H new ATOM 0 HA LEU A 7 14.707 20.782 19.179 1.00 0.00 H new ATOM 0 HB2 LEU A 7 13.851 18.426 18.952 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.842 18.963 17.624 1.00 0.00 H new ATOM 0 HG LEU A 7 15.716 19.747 17.474 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.301 17.423 16.601 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.770 17.348 18.298 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.651 16.886 16.993 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.462 19.130 15.091 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.818 18.536 15.424 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.193 20.265 15.611 1.00 0.00 H new ATOM 94 N ARG A 8 12.225 21.764 17.214 1.00 0.00 N ATOM 95 CA ARG A 8 11.918 22.599 16.041 1.00 0.00 C ATOM 96 C ARG A 8 12.302 24.065 16.244 1.00 0.00 C ATOM 97 O ARG A 8 12.827 24.700 15.325 1.00 0.00 O ATOM 98 CB ARG A 8 10.420 22.500 15.720 1.00 0.00 C ATOM 99 CG ARG A 8 9.930 21.068 15.421 1.00 0.00 C ATOM 100 CD ARG A 8 8.408 20.967 15.561 1.00 0.00 C ATOM 101 NE ARG A 8 7.726 21.911 14.660 1.00 0.00 N ATOM 102 CZ ARG A 8 6.677 22.664 14.932 1.00 0.00 C ATOM 103 NH1 ARG A 8 5.988 22.563 16.026 1.00 0.00 N ATOM 104 NH2 ARG A 8 6.282 23.565 14.085 1.00 0.00 N ATOM 0 H ARG A 8 11.408 21.302 17.614 1.00 0.00 H new ATOM 0 HA ARG A 8 12.513 22.222 15.210 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.853 22.898 16.561 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.202 23.134 14.860 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.225 20.782 14.411 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.409 20.366 16.104 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.086 19.950 15.337 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.121 21.172 16.592 1.00 0.00 H new ATOM 0 HE ARG A 8 8.108 21.992 13.718 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.249 21.873 16.731 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.186 23.173 16.182 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.783 23.693 13.206 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.471 24.145 14.299 1.00 0.00 H new ATOM 118 N ARG A 9 12.095 24.574 17.466 1.00 0.00 N ATOM 119 CA ARG A 9 12.444 25.942 17.860 1.00 0.00 C ATOM 120 C ARG A 9 13.916 26.111 18.235 1.00 0.00 C ATOM 121 O ARG A 9 14.482 27.160 17.908 1.00 0.00 O ATOM 122 CB ARG A 9 11.491 26.426 18.964 1.00 0.00 C ATOM 123 CG ARG A 9 11.591 27.951 19.087 1.00 0.00 C ATOM 124 CD ARG A 9 10.509 28.530 20.000 1.00 0.00 C ATOM 125 NE ARG A 9 10.572 30.002 19.970 1.00 0.00 N ATOM 126 CZ ARG A 9 9.656 30.859 20.367 1.00 0.00 C ATOM 127 NH1 ARG A 9 8.584 30.517 21.013 1.00 0.00 N ATOM 128 NH2 ARG A 9 9.812 32.119 20.108 1.00 0.00 N ATOM 0 H ARG A 9 11.672 24.035 18.221 1.00 0.00 H new ATOM 0 HA ARG A 9 12.312 26.580 16.986 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.467 26.135 18.730 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.747 25.956 19.913 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.573 28.219 19.476 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.507 28.400 18.097 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.525 28.191 19.675 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.649 28.171 21.020 1.00 0.00 H new ATOM 0 HE ARG A 9 11.431 30.406 19.596 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.416 29.537 21.239 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.909 31.228 21.295 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.638 32.437 19.601 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.109 32.793 20.411 1.00 0.00 H new ATOM 142 N CYS A 10 14.576 25.086 18.793 1.00 0.00 N ATOM 143 CA CYS A 10 16.038 25.133 18.886 1.00 0.00 C ATOM 144 C CYS A 10 16.652 25.118 17.478 1.00 0.00 C ATOM 145 O CYS A 10 17.618 25.834 17.218 1.00 0.00 O ATOM 146 CB CYS A 10 16.605 23.977 19.723 1.00 0.00 C ATOM 147 SG CYS A 10 18.383 24.254 20.019 1.00 0.00 S ATOM 0 H CYS A 10 14.140 24.246 19.173 1.00 0.00 H new ATOM 0 HA CYS A 10 16.305 26.060 19.394 1.00 0.00 H new ATOM 0 HB2 CYS A 10 16.074 23.907 20.672 1.00 0.00 H new ATOM 0 HB3 CYS A 10 16.455 23.030 19.204 1.00 0.00 H new ATOM 152 N GLU A 11 16.058 24.348 16.555 1.00 0.00 N ATOM 153 CA GLU A 11 16.547 24.146 15.198 1.00 0.00 C ATOM 154 C GLU A 11 16.714 25.493 14.494 1.00 0.00 C ATOM 155 O GLU A 11 17.810 25.857 14.078 1.00 0.00 O ATOM 156 CB GLU A 11 15.653 23.192 14.378 1.00 0.00 C ATOM 157 CG GLU A 11 16.511 22.290 13.486 1.00 0.00 C ATOM 158 CD GLU A 11 15.729 21.739 12.296 1.00 0.00 C ATOM 159 OE1 GLU A 11 15.629 22.438 11.261 1.00 0.00 O ATOM 160 OE2 GLU A 11 15.261 20.575 12.342 1.00 0.00 O ATOM 0 H GLU A 11 15.197 23.836 16.746 1.00 0.00 H new ATOM 0 HA GLU A 11 17.520 23.661 15.271 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.050 22.582 15.050 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.961 23.769 13.764 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.371 22.853 13.123 1.00 0.00 H new ATOM 0 HG3 GLU A 11 16.899 21.461 14.078 1.00 0.00 H new ATOM 167 N LEU A 12 15.631 26.266 14.466 1.00 0.00 N ATOM 168 CA LEU A 12 15.535 27.584 13.844 1.00 0.00 C ATOM 169 C LEU A 12 16.335 28.666 14.569 1.00 0.00 C ATOM 170 O LEU A 12 16.991 29.472 13.907 1.00 0.00 O ATOM 171 CB LEU A 12 14.049 27.940 13.805 1.00 0.00 C ATOM 172 CG LEU A 12 13.314 27.149 12.715 1.00 0.00 C ATOM 173 CD1 LEU A 12 11.808 27.224 12.951 1.00 0.00 C ATOM 174 CD2 LEU A 12 13.596 27.693 11.311 1.00 0.00 C ATOM 0 H LEU A 12 14.754 25.976 14.898 1.00 0.00 H new ATOM 0 HA LEU A 12 15.972 27.540 12.846 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.598 27.732 14.775 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.934 29.008 13.622 1.00 0.00 H new ATOM 0 HG LEU A 12 13.675 26.122 12.772 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.290 26.661 12.175 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.571 26.800 13.927 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.486 28.265 12.920 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.053 27.100 10.575 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.271 28.732 11.251 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.665 27.635 11.106 1.00 0.00 H new ATOM 186 N SER A 13 16.354 28.644 15.904 1.00 0.00 N ATOM 187 CA SER A 13 17.191 29.556 16.695 1.00 0.00 C ATOM 188 C SER A 13 18.681 29.352 16.397 1.00 0.00 C ATOM 189 O SER A 13 19.441 30.321 16.350 1.00 0.00 O ATOM 190 CB SER A 13 16.919 29.372 18.191 1.00 0.00 C ATOM 191 OG SER A 13 15.558 29.641 18.465 1.00 0.00 O ATOM 0 H SER A 13 15.796 28.001 16.465 1.00 0.00 H new ATOM 0 HA SER A 13 16.929 30.575 16.411 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.166 28.354 18.493 1.00 0.00 H new ATOM 0 HB3 SER A 13 17.556 30.040 18.771 1.00 0.00 H new ATOM 0 HG SER A 13 15.027 28.833 18.308 1.00 0.00 H new ATOM 197 N CYS A 14 19.082 28.106 16.119 1.00 0.00 N ATOM 198 CA CYS A 14 20.444 27.735 15.751 1.00 0.00 C ATOM 199 C CYS A 14 20.779 27.830 14.266 1.00 0.00 C ATOM 200 O CYS A 14 21.955 27.899 13.905 1.00 0.00 O ATOM 201 CB CYS A 14 20.733 26.342 16.283 1.00 0.00 C ATOM 202 SG CYS A 14 21.277 26.473 18.005 1.00 0.00 S ATOM 0 H CYS A 14 18.446 27.309 16.146 1.00 0.00 H new ATOM 0 HA CYS A 14 21.093 28.480 16.211 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.840 25.720 16.216 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.503 25.860 15.680 1.00 0.00 H new ATOM 207 N ARG A 15 19.789 27.888 13.381 1.00 0.00 N ATOM 208 CA ARG A 15 20.068 28.071 11.954 1.00 0.00 C ATOM 209 C ARG A 15 20.517 29.484 11.605 1.00 0.00 C ATOM 210 O ARG A 15 21.326 29.649 10.697 1.00 0.00 O ATOM 211 CB ARG A 15 18.801 27.738 11.212 1.00 0.00 C ATOM 212 CG ARG A 15 18.675 26.223 11.000 1.00 0.00 C ATOM 213 CD ARG A 15 17.264 25.912 10.495 1.00 0.00 C ATOM 214 NE ARG A 15 17.102 24.501 10.123 1.00 0.00 N ATOM 215 CZ ARG A 15 17.277 23.953 8.938 1.00 0.00 C ATOM 216 NH1 ARG A 15 17.786 24.583 7.916 1.00 0.00 N ATOM 217 NH2 ARG A 15 16.896 22.727 8.772 1.00 0.00 N ATOM 0 H ARG A 15 18.800 27.813 13.618 1.00 0.00 H new ATOM 0 HA ARG A 15 20.895 27.419 11.672 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.940 28.104 11.771 1.00 0.00 H new ATOM 0 HB3 ARG A 15 18.795 28.246 10.248 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.418 25.879 10.280 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.867 25.694 11.933 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.540 26.167 11.269 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.043 26.540 9.632 1.00 0.00 H new ATOM 0 HE ARG A 15 16.820 23.869 10.872 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.075 25.557 8.009 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.896 24.102 7.023 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.474 22.215 9.547 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.017 22.273 7.867 1.00 0.00 H new ATOM 231 N SER A 16 20.123 30.461 12.427 1.00 0.00 N ATOM 232 CA SER A 16 20.653 31.834 12.500 1.00 0.00 C ATOM 233 C SER A 16 22.186 31.917 12.640 1.00 0.00 C ATOM 234 O SER A 16 22.758 33.006 12.653 1.00 0.00 O ATOM 235 CB SER A 16 20.019 32.517 13.722 1.00 0.00 C ATOM 236 OG SER A 16 18.603 32.426 13.688 1.00 0.00 O ATOM 0 H SER A 16 19.377 30.308 13.105 1.00 0.00 H new ATOM 0 HA SER A 16 20.403 32.322 11.558 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.393 32.054 14.635 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.317 33.565 13.751 1.00 0.00 H new ATOM 0 HG SER A 16 18.228 32.867 14.478 1.00 0.00 H new ATOM 242 N LEU A 17 22.849 30.768 12.802 1.00 0.00 N ATOM 243 CA LEU A 17 24.266 30.564 13.100 1.00 0.00 C ATOM 244 C LEU A 17 24.982 29.745 12.002 1.00 0.00 C ATOM 245 O LEU A 17 26.202 29.570 12.056 1.00 0.00 O ATOM 246 CB LEU A 17 24.354 29.824 14.451 1.00 0.00 C ATOM 247 CG LEU A 17 23.287 30.161 15.518 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.521 29.266 16.740 1.00 0.00 C ATOM 249 CD2 LEU A 17 23.431 31.605 16.011 1.00 0.00 C ATOM 0 H LEU A 17 22.360 29.876 12.720 1.00 0.00 H new ATOM 0 HA LEU A 17 24.765 31.532 13.143 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.305 28.753 14.252 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.335 30.024 14.881 1.00 0.00 H new ATOM 0 HG LEU A 17 22.305 30.014 15.068 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.776 29.491 17.504 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.436 28.220 16.446 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.518 29.450 17.140 1.00 0.00 H new ATOM 0 HD21 LEU A 17 22.667 31.812 16.760 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.418 31.742 16.452 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.311 32.290 15.172 1.00 0.00 H new ATOM 261 N GLY A 18 24.229 29.197 11.039 1.00 0.00 N ATOM 262 CA GLY A 18 24.674 28.135 10.127 1.00 0.00 C ATOM 263 C GLY A 18 24.634 26.722 10.738 1.00 0.00 C ATOM 264 O GLY A 18 25.270 25.815 10.201 1.00 0.00 O ATOM 0 H GLY A 18 23.267 29.488 10.868 1.00 0.00 H new ATOM 0 HA2 GLY A 18 24.048 28.151 9.235 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.693 28.351 9.805 1.00 0.00 H new ATOM 268 N LEU A 19 23.922 26.525 11.858 1.00 0.00 N ATOM 269 CA LEU A 19 23.902 25.285 12.649 1.00 0.00 C ATOM 270 C LEU A 19 22.492 24.683 12.760 1.00 0.00 C ATOM 271 O LEU A 19 21.507 25.291 12.366 1.00 0.00 O ATOM 272 CB LEU A 19 24.483 25.554 14.052 1.00 0.00 C ATOM 273 CG LEU A 19 25.875 26.204 14.075 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.293 26.447 15.526 1.00 0.00 C ATOM 275 CD2 LEU A 19 26.936 25.311 13.432 1.00 0.00 C ATOM 0 H LEU A 19 23.323 27.251 12.252 1.00 0.00 H new ATOM 0 HA LEU A 19 24.519 24.552 12.129 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.791 26.197 14.596 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.533 24.609 14.593 1.00 0.00 H new ATOM 0 HG LEU A 19 25.808 27.135 13.512 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.280 26.908 15.548 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.573 27.109 16.006 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.324 25.497 16.060 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.904 25.811 13.471 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.993 24.367 13.973 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.668 25.118 12.393 1.00 0.00 H new ATOM 287 N LEU A 20 22.380 23.476 13.309 1.00 0.00 N ATOM 288 CA LEU A 20 21.128 22.724 13.366 1.00 0.00 C ATOM 289 C LEU A 20 20.807 22.257 14.782 1.00 0.00 C ATOM 290 O LEU A 20 21.360 21.272 15.265 1.00 0.00 O ATOM 291 CB LEU A 20 21.268 21.537 12.423 1.00 0.00 C ATOM 292 CG LEU A 20 19.988 20.724 12.297 1.00 0.00 C ATOM 293 CD1 LEU A 20 19.058 21.358 11.259 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.307 19.317 11.791 1.00 0.00 C ATOM 0 H LEU A 20 23.167 22.985 13.733 1.00 0.00 H new ATOM 0 HA LEU A 20 20.300 23.365 13.063 1.00 0.00 H new ATOM 0 HB2 LEU A 20 21.562 21.896 11.437 1.00 0.00 H new ATOM 0 HB3 LEU A 20 22.070 20.890 12.779 1.00 0.00 H new ATOM 0 HG LEU A 20 19.518 20.694 13.280 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.146 20.767 11.178 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.807 22.373 11.567 1.00 0.00 H new ATOM 0 HD13 LEU A 20 19.559 21.386 10.291 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.384 18.744 11.704 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.787 19.382 10.815 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.978 18.821 12.493 1.00 0.00 H new ATOM 306 N GLY A 21 19.895 22.970 15.427 1.00 0.00 N ATOM 307 CA GLY A 21 19.442 22.679 16.793 1.00 0.00 C ATOM 308 C GLY A 21 18.625 21.390 16.933 1.00 0.00 C ATOM 309 O GLY A 21 17.443 21.354 16.614 1.00 0.00 O ATOM 0 H GLY A 21 19.437 23.783 15.015 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.313 22.614 17.445 1.00 0.00 H new ATOM 0 HA3 GLY A 21 18.840 23.516 17.148 1.00 0.00 H new ATOM 313 N LYS A 22 19.248 20.350 17.485 1.00 0.00 N ATOM 314 CA LYS A 22 18.707 19.011 17.761 1.00 0.00 C ATOM 315 C LYS A 22 18.320 18.879 19.244 1.00 0.00 C ATOM 316 O LYS A 22 18.930 18.102 19.973 1.00 0.00 O ATOM 317 CB LYS A 22 19.741 17.940 17.332 1.00 0.00 C ATOM 318 CG LYS A 22 19.955 17.760 15.819 1.00 0.00 C ATOM 319 CD LYS A 22 18.767 17.086 15.110 1.00 0.00 C ATOM 320 CE LYS A 22 19.209 16.502 13.760 1.00 0.00 C ATOM 321 NZ LYS A 22 18.105 15.802 13.063 1.00 0.00 N ATOM 0 H LYS A 22 20.223 20.423 17.776 1.00 0.00 H new ATOM 0 HA LYS A 22 17.797 18.856 17.181 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.700 18.191 17.785 1.00 0.00 H new ATOM 0 HB3 LYS A 22 19.433 16.981 17.749 1.00 0.00 H new ATOM 0 HG2 LYS A 22 20.133 18.735 15.366 1.00 0.00 H new ATOM 0 HG3 LYS A 22 20.853 17.164 15.655 1.00 0.00 H new ATOM 0 HD2 LYS A 22 18.361 16.295 15.740 1.00 0.00 H new ATOM 0 HD3 LYS A 22 17.969 17.812 14.955 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.586 17.304 13.125 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.034 15.807 13.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 18.450 15.425 12.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 17.761 15.019 13.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 17.327 16.470 12.886 1.00 0.00 H new ATOM 335 N CYS A 23 17.345 19.653 19.730 1.00 0.00 N ATOM 336 CA CYS A 23 16.918 19.591 21.140 1.00 0.00 C ATOM 337 C CYS A 23 16.037 18.367 21.453 1.00 0.00 C ATOM 338 O CYS A 23 14.810 18.396 21.337 1.00 0.00 O ATOM 339 CB CYS A 23 16.282 20.909 21.587 1.00 0.00 C ATOM 340 SG CYS A 23 15.713 20.896 23.307 1.00 0.00 S ATOM 0 H CYS A 23 16.832 20.333 19.169 1.00 0.00 H new ATOM 0 HA CYS A 23 17.820 19.451 21.736 1.00 0.00 H new ATOM 0 HB2 CYS A 23 17.006 21.714 21.459 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.437 21.134 20.936 1.00 0.00 H new ATOM 345 N ILE A 24 16.696 17.284 21.856 1.00 0.00 N ATOM 346 CA ILE A 24 16.099 16.039 22.362 1.00 0.00 C ATOM 347 C ILE A 24 15.958 16.086 23.896 1.00 0.00 C ATOM 348 O ILE A 24 16.910 16.390 24.622 1.00 0.00 O ATOM 349 CB ILE A 24 16.920 14.816 21.876 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.109 14.869 20.335 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.226 13.507 22.306 1.00 0.00 C ATOM 352 CD1 ILE A 24 17.803 13.658 19.703 1.00 0.00 C ATOM 0 H ILE A 24 17.715 17.243 21.840 1.00 0.00 H new ATOM 0 HA ILE A 24 15.092 15.933 21.959 1.00 0.00 H new ATOM 0 HB ILE A 24 17.907 14.846 22.337 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.129 14.984 19.872 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.684 15.762 20.090 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.811 12.655 21.960 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.148 13.476 23.393 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.228 13.464 21.870 1.00 0.00 H new ATOM 0 HD11 ILE A 24 17.880 13.804 18.626 1.00 0.00 H new ATOM 0 HD12 ILE A 24 18.801 13.548 20.127 1.00 0.00 H new ATOM 0 HD13 ILE A 24 17.222 12.759 19.906 1.00 0.00 H new ATOM 364 N GLY A 25 14.766 15.763 24.409 1.00 0.00 N ATOM 365 CA GLY A 25 14.442 15.869 25.833 1.00 0.00 C ATOM 366 C GLY A 25 14.184 17.314 26.254 1.00 0.00 C ATOM 367 O GLY A 25 13.140 17.877 25.920 1.00 0.00 O ATOM 0 H GLY A 25 13.993 15.417 23.841 1.00 0.00 H new ATOM 0 HA2 GLY A 25 13.561 15.265 26.050 1.00 0.00 H new ATOM 0 HA3 GLY A 25 15.262 15.460 26.423 1.00 0.00 H new ATOM 371 N GLU A 26 15.127 17.914 26.981 1.00 0.00 N ATOM 372 CA GLU A 26 15.030 19.287 27.518 1.00 0.00 C ATOM 373 C GLU A 26 16.300 20.150 27.338 1.00 0.00 C ATOM 374 O GLU A 26 16.313 21.303 27.768 1.00 0.00 O ATOM 375 CB GLU A 26 14.590 19.251 28.995 1.00 0.00 C ATOM 376 CG GLU A 26 15.531 18.457 29.919 1.00 0.00 C ATOM 377 CD GLU A 26 15.195 16.965 29.926 1.00 0.00 C ATOM 378 OE1 GLU A 26 14.104 16.601 30.427 1.00 0.00 O ATOM 379 OE2 GLU A 26 16.001 16.130 29.440 1.00 0.00 O ATOM 0 H GLU A 26 16.004 17.454 27.223 1.00 0.00 H new ATOM 0 HA GLU A 26 14.271 19.785 26.915 1.00 0.00 H new ATOM 0 HB2 GLU A 26 14.516 20.274 29.364 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.592 18.817 29.054 1.00 0.00 H new ATOM 0 HG2 GLU A 26 16.562 18.596 29.594 1.00 0.00 H new ATOM 0 HG3 GLU A 26 15.461 18.850 30.933 1.00 0.00 H new ATOM 386 N GLU A 27 17.353 19.647 26.686 1.00 0.00 N ATOM 387 CA GLU A 27 18.575 20.417 26.400 1.00 0.00 C ATOM 388 C GLU A 27 19.080 20.189 24.969 1.00 0.00 C ATOM 389 O GLU A 27 18.873 19.120 24.393 1.00 0.00 O ATOM 390 CB GLU A 27 19.659 20.190 27.471 1.00 0.00 C ATOM 391 CG GLU A 27 20.124 18.739 27.660 1.00 0.00 C ATOM 392 CD GLU A 27 21.226 18.661 28.726 1.00 0.00 C ATOM 393 OE1 GLU A 27 20.938 18.918 29.921 1.00 0.00 O ATOM 394 OE2 GLU A 27 22.394 18.349 28.389 1.00 0.00 O ATOM 0 H GLU A 27 17.385 18.689 26.338 1.00 0.00 H new ATOM 0 HA GLU A 27 18.313 21.474 26.456 1.00 0.00 H new ATOM 0 HB2 GLU A 27 20.527 20.799 27.216 1.00 0.00 H new ATOM 0 HB3 GLU A 27 19.281 20.557 28.425 1.00 0.00 H new ATOM 0 HG2 GLU A 27 19.280 18.116 27.955 1.00 0.00 H new ATOM 0 HG3 GLU A 27 20.496 18.344 26.715 1.00 0.00 H new ATOM 401 N CYS A 28 19.715 21.204 24.379 1.00 0.00 N ATOM 402 CA CYS A 28 20.015 21.243 22.946 1.00 0.00 C ATOM 403 C CYS A 28 21.505 21.062 22.610 1.00 0.00 C ATOM 404 O CYS A 28 22.386 21.497 23.352 1.00 0.00 O ATOM 405 CB CYS A 28 19.441 22.534 22.339 1.00 0.00 C ATOM 406 SG CYS A 28 19.268 22.489 20.529 1.00 0.00 S ATOM 0 H CYS A 28 20.038 22.028 24.886 1.00 0.00 H new ATOM 0 HA CYS A 28 19.530 20.379 22.492 1.00 0.00 H new ATOM 0 HB2 CYS A 28 18.464 22.728 22.782 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.086 23.369 22.611 1.00 0.00 H new ATOM 411 N LYS A 29 21.754 20.477 21.435 1.00 0.00 N ATOM 412 CA LYS A 29 22.995 20.539 20.647 1.00 0.00 C ATOM 413 C LYS A 29 22.682 21.278 19.342 1.00 0.00 C ATOM 414 O LYS A 29 21.616 21.020 18.784 1.00 0.00 O ATOM 415 CB LYS A 29 23.460 19.103 20.342 1.00 0.00 C ATOM 416 CG LYS A 29 24.814 19.088 19.617 1.00 0.00 C ATOM 417 CD LYS A 29 25.348 17.685 19.311 1.00 0.00 C ATOM 418 CE LYS A 29 24.336 16.790 18.586 1.00 0.00 C ATOM 419 NZ LYS A 29 24.978 15.547 18.121 1.00 0.00 N ATOM 0 H LYS A 29 21.045 19.906 20.974 1.00 0.00 H new ATOM 0 HA LYS A 29 23.783 21.059 21.191 1.00 0.00 H new ATOM 0 HB2 LYS A 29 23.539 18.540 21.272 1.00 0.00 H new ATOM 0 HB3 LYS A 29 22.712 18.601 19.728 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.719 19.640 18.682 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.546 19.618 20.227 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.247 17.772 18.700 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.642 17.205 20.245 1.00 0.00 H new ATOM 0 HE2 LYS A 29 23.510 16.550 19.256 1.00 0.00 H new ATOM 0 HE3 LYS A 29 23.912 17.326 17.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 24.276 14.955 17.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.751 15.780 17.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 25.361 15.028 18.937 1.00 0.00 H new ATOM 433 N CYS A 30 23.570 22.121 18.796 1.00 0.00 N ATOM 434 CA CYS A 30 23.386 22.669 17.441 1.00 0.00 C ATOM 435 C CYS A 30 24.569 22.362 16.547 1.00 0.00 C ATOM 436 O CYS A 30 25.718 22.737 16.799 1.00 0.00 O ATOM 437 CB CYS A 30 23.014 24.153 17.375 1.00 0.00 C ATOM 438 SG CYS A 30 21.670 24.574 18.503 1.00 0.00 S ATOM 0 H CYS A 30 24.418 22.438 19.267 1.00 0.00 H new ATOM 0 HA CYS A 30 22.508 22.147 17.062 1.00 0.00 H new ATOM 0 HB2 CYS A 30 23.890 24.756 17.616 1.00 0.00 H new ATOM 0 HB3 CYS A 30 22.723 24.407 16.356 1.00 0.00 H new ATOM 443 N VAL A 31 24.238 21.659 15.473 1.00 0.00 N ATOM 444 CA VAL A 31 25.168 20.830 14.730 1.00 0.00 C ATOM 445 C VAL A 31 25.593 21.508 13.423 1.00 0.00 C ATOM 446 O VAL A 31 24.721 22.041 12.733 1.00 0.00 O ATOM 447 CB VAL A 31 24.482 19.473 14.483 1.00 0.00 C ATOM 448 CG1 VAL A 31 25.516 18.483 13.958 1.00 0.00 C ATOM 449 CG2 VAL A 31 23.904 18.848 15.761 1.00 0.00 C ATOM 0 H VAL A 31 23.294 21.651 15.088 1.00 0.00 H new ATOM 0 HA VAL A 31 26.086 20.679 15.298 1.00 0.00 H new ATOM 0 HB VAL A 31 23.671 19.663 13.780 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.039 17.519 13.780 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.937 18.857 13.025 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.312 18.364 14.693 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.435 17.894 15.520 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.706 18.686 16.481 1.00 0.00 H new ATOM 0 HG23 VAL A 31 23.161 19.520 16.191 1.00 0.00 H new ATOM 459 N PRO A 32 26.886 21.510 13.044 1.00 0.00 N ATOM 460 CA PRO A 32 27.315 21.873 11.697 1.00 0.00 C ATOM 461 C PRO A 32 26.740 20.867 10.690 1.00 0.00 C ATOM 462 O PRO A 32 27.325 19.801 10.472 1.00 0.00 O ATOM 463 CB PRO A 32 28.851 21.911 11.753 1.00 0.00 C ATOM 464 CG PRO A 32 29.165 22.069 13.240 1.00 0.00 C ATOM 465 CD PRO A 32 28.034 21.298 13.912 1.00 0.00 C ATOM 0 HA PRO A 32 26.950 22.844 11.362 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.288 20.998 11.348 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.251 22.741 11.171 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.141 21.656 13.493 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.175 23.116 13.542 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.274 20.239 14.002 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.844 21.668 14.919 1.00 0.00 H new ATOM 473 N TYR A 33 25.548 21.167 10.153 1.00 0.00 N ATOM 474 CA TYR A 33 24.715 20.193 9.425 1.00 0.00 C ATOM 475 C TYR A 33 25.132 19.902 7.982 1.00 0.00 C ATOM 476 O TYR A 33 25.088 18.709 7.601 1.00 0.00 O ATOM 477 CB TYR A 33 23.236 20.558 9.557 1.00 0.00 C ATOM 478 CG TYR A 33 22.750 21.826 8.876 1.00 0.00 C ATOM 479 CD1 TYR A 33 22.767 23.065 9.549 1.00 0.00 C ATOM 480 CD2 TYR A 33 22.176 21.746 7.591 1.00 0.00 C ATOM 481 CE1 TYR A 33 22.204 24.212 8.950 1.00 0.00 C ATOM 482 CE2 TYR A 33 21.604 22.888 6.992 1.00 0.00 C ATOM 483 CZ TYR A 33 21.600 24.122 7.679 1.00 0.00 C ATOM 484 OH TYR A 33 21.013 25.212 7.119 1.00 0.00 O ATOM 485 OXT TYR A 33 25.480 20.844 7.227 1.00 0.00 O ATOM 0 H TYR A 33 25.131 22.096 10.211 1.00 0.00 H new ATOM 0 HA TYR A 33 24.890 19.235 9.915 1.00 0.00 H new ATOM 0 HB2 TYR A 33 22.651 19.725 9.168 1.00 0.00 H new ATOM 0 HB3 TYR A 33 23.006 20.641 10.619 1.00 0.00 H new ATOM 0 HD1 TYR A 33 23.214 23.137 10.530 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.174 20.805 7.062 1.00 0.00 H new ATOM 0 HE1 TYR A 33 22.236 25.160 9.466 1.00 0.00 H new ATOM 0 HE2 TYR A 33 21.168 22.819 6.006 1.00 0.00 H new ATOM 0 HH TYR A 33 20.648 24.972 6.242 1.00 0.00 H new TER 495 TYR A 33