USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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+ -137:sc= 0.0965 (180deg=-1.1!) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.811 K(o=0.81,f=-6.1!) USER MOD Single : A 13 SER OG : rot 87:sc= 1.17 USER MOD Single : A 16 SER OG : rot 180:sc= 0 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 39.853 20.853 24.286 1.00 0.00 N ATOM 2 CA GLY A 1 41.142 21.562 24.295 1.00 0.00 C ATOM 3 C GLY A 1 41.803 21.480 22.936 1.00 0.00 C ATOM 4 O GLY A 1 42.366 20.441 22.603 1.00 0.00 O ATOM 0 H1 GLY A 1 39.141 21.420 24.789 1.00 0.00 H new ATOM 0 H2 GLY A 1 39.546 20.704 23.304 1.00 0.00 H new ATOM 0 H3 GLY A 1 39.960 19.933 24.759 1.00 0.00 H new ATOM 0 HA2 GLY A 1 40.987 22.606 24.568 1.00 0.00 H new ATOM 0 HA3 GLY A 1 41.797 21.128 25.051 1.00 0.00 H new ATOM 10 N SER A 2 41.751 22.562 22.149 1.00 0.00 N ATOM 11 CA SER A 2 42.398 22.710 20.830 1.00 0.00 C ATOM 12 C SER A 2 41.989 21.665 19.767 1.00 0.00 C ATOM 13 O SER A 2 42.746 21.424 18.825 1.00 0.00 O ATOM 14 CB SER A 2 43.931 22.799 20.970 1.00 0.00 C ATOM 15 OG SER A 2 44.328 23.844 21.846 1.00 0.00 O ATOM 0 H SER A 2 41.235 23.398 22.422 1.00 0.00 H new ATOM 0 HA SER A 2 42.015 23.654 20.441 1.00 0.00 H new ATOM 0 HB2 SER A 2 44.316 21.849 21.341 1.00 0.00 H new ATOM 0 HB3 SER A 2 44.375 22.961 19.988 1.00 0.00 H new ATOM 0 HG SER A 2 45.306 23.865 21.908 1.00 0.00 H new ATOM 21 N ALA A 3 40.814 21.035 19.893 1.00 0.00 N ATOM 22 CA ALA A 3 40.399 19.880 19.075 1.00 0.00 C ATOM 23 C ALA A 3 39.008 20.001 18.412 1.00 0.00 C ATOM 24 O ALA A 3 38.561 19.083 17.718 1.00 0.00 O ATOM 25 CB ALA A 3 40.556 18.624 19.945 1.00 0.00 C ATOM 0 H ALA A 3 40.111 21.316 20.577 1.00 0.00 H new ATOM 0 HA ALA A 3 41.050 19.825 18.202 1.00 0.00 H new ATOM 0 HB1 ALA A 3 40.258 17.745 19.373 1.00 0.00 H new ATOM 0 HB2 ALA A 3 41.597 18.521 20.251 1.00 0.00 H new ATOM 0 HB3 ALA A 3 39.925 18.713 20.829 1.00 0.00 H new ATOM 31 N PHE A 4 38.369 21.162 18.589 1.00 0.00 N ATOM 32 CA PHE A 4 37.076 21.597 18.028 1.00 0.00 C ATOM 33 C PHE A 4 35.833 20.744 18.383 1.00 0.00 C ATOM 34 O PHE A 4 35.937 19.617 18.868 1.00 0.00 O ATOM 35 CB PHE A 4 37.211 21.889 16.519 1.00 0.00 C ATOM 36 CG PHE A 4 37.378 23.364 16.192 1.00 0.00 C ATOM 37 CD1 PHE A 4 38.553 24.049 16.563 1.00 0.00 C ATOM 38 CD2 PHE A 4 36.347 24.063 15.532 1.00 0.00 C ATOM 39 CE1 PHE A 4 38.689 25.422 16.285 1.00 0.00 C ATOM 40 CE2 PHE A 4 36.487 25.433 15.252 1.00 0.00 C ATOM 41 CZ PHE A 4 37.654 26.115 15.631 1.00 0.00 C ATOM 0 H PHE A 4 38.775 21.888 19.179 1.00 0.00 H new ATOM 0 HA PHE A 4 36.847 22.526 18.550 1.00 0.00 H new ATOM 0 HB2 PHE A 4 38.068 21.340 16.128 1.00 0.00 H new ATOM 0 HB3 PHE A 4 36.328 21.510 16.005 1.00 0.00 H new ATOM 0 HD1 PHE A 4 39.351 23.519 17.062 1.00 0.00 H new ATOM 0 HD2 PHE A 4 35.446 23.544 15.240 1.00 0.00 H new ATOM 0 HE1 PHE A 4 39.589 25.944 16.574 1.00 0.00 H new ATOM 0 HE2 PHE A 4 35.695 25.963 14.744 1.00 0.00 H new ATOM 0 HZ PHE A 4 37.757 27.169 15.421 1.00 0.00 H new ATOM 51 N CYS A 5 34.645 21.315 18.161 1.00 0.00 N ATOM 52 CA CYS A 5 33.327 20.757 18.503 1.00 0.00 C ATOM 53 C CYS A 5 32.407 20.568 17.274 1.00 0.00 C ATOM 54 O CYS A 5 32.451 21.371 16.336 1.00 0.00 O ATOM 55 CB CYS A 5 32.709 21.693 19.553 1.00 0.00 C ATOM 56 SG CYS A 5 30.992 21.413 20.048 1.00 0.00 S ATOM 0 H CYS A 5 34.570 22.229 17.714 1.00 0.00 H new ATOM 0 HA CYS A 5 33.445 19.750 18.902 1.00 0.00 H new ATOM 0 HB2 CYS A 5 33.326 21.640 20.450 1.00 0.00 H new ATOM 0 HB3 CYS A 5 32.784 22.712 19.174 1.00 0.00 H new ATOM 61 N ASN A 6 31.544 19.541 17.296 1.00 0.00 N ATOM 62 CA ASN A 6 30.482 19.300 16.300 1.00 0.00 C ATOM 63 C ASN A 6 29.132 19.878 16.731 1.00 0.00 C ATOM 64 O ASN A 6 28.795 19.905 17.915 1.00 0.00 O ATOM 65 CB ASN A 6 30.321 17.787 16.042 1.00 0.00 C ATOM 66 CG ASN A 6 29.719 17.462 14.688 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.529 17.257 14.541 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.526 17.403 13.660 1.00 0.00 N ATOM 0 H ASN A 6 31.564 18.832 18.029 1.00 0.00 H new ATOM 0 HA ASN A 6 30.791 19.808 15.387 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.297 17.308 16.121 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.692 17.359 16.822 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.158 17.185 12.734 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.524 17.575 13.784 1.00 0.00 H new ATOM 75 N LEU A 7 28.321 20.258 15.747 1.00 0.00 N ATOM 76 CA LEU A 7 27.034 20.896 15.933 1.00 0.00 C ATOM 77 C LEU A 7 25.873 20.173 15.279 1.00 0.00 C ATOM 78 O LEU A 7 24.787 20.225 15.831 1.00 0.00 O ATOM 79 CB LEU A 7 27.148 22.331 15.425 1.00 0.00 C ATOM 80 CG LEU A 7 26.214 23.193 16.254 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.799 23.426 17.637 1.00 0.00 C ATOM 82 CD2 LEU A 7 26.005 24.551 15.582 1.00 0.00 C ATOM 0 H LEU A 7 28.557 20.122 14.764 1.00 0.00 H new ATOM 0 HA LEU A 7 26.799 20.869 16.997 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.175 22.687 15.513 1.00 0.00 H new ATOM 0 HB3 LEU A 7 26.881 22.385 14.370 1.00 0.00 H new ATOM 0 HG LEU A 7 25.261 22.671 16.337 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.118 24.046 18.220 1.00 0.00 H new ATOM 0 HD12 LEU A 7 26.938 22.469 18.139 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.761 23.931 17.545 1.00 0.00 H new ATOM 0 HD21 LEU A 7 25.333 25.158 16.189 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.964 25.060 15.484 1.00 0.00 H new ATOM 0 HD23 LEU A 7 25.569 24.405 14.594 1.00 0.00 H new ATOM 94 N ARG A 8 26.098 19.399 14.224 1.00 0.00 N ATOM 95 CA ARG A 8 25.157 18.323 13.848 1.00 0.00 C ATOM 96 C ARG A 8 24.918 17.366 15.028 1.00 0.00 C ATOM 97 O ARG A 8 23.765 17.110 15.342 1.00 0.00 O ATOM 98 CB ARG A 8 25.613 17.619 12.557 1.00 0.00 C ATOM 99 CG ARG A 8 24.786 16.383 12.141 1.00 0.00 C ATOM 100 CD ARG A 8 23.288 16.627 11.887 1.00 0.00 C ATOM 101 NE ARG A 8 22.625 15.377 11.451 1.00 0.00 N ATOM 102 CZ ARG A 8 21.628 15.230 10.594 1.00 0.00 C ATOM 103 NH1 ARG A 8 20.942 16.218 10.100 1.00 0.00 N ATOM 104 NH2 ARG A 8 21.306 14.033 10.212 1.00 0.00 N ATOM 0 H ARG A 8 26.910 19.485 13.613 1.00 0.00 H new ATOM 0 HA ARG A 8 24.186 18.762 13.619 1.00 0.00 H new ATOM 0 HB2 ARG A 8 25.587 18.342 11.742 1.00 0.00 H new ATOM 0 HB3 ARG A 8 26.652 17.314 12.679 1.00 0.00 H new ATOM 0 HG2 ARG A 8 25.224 15.966 11.235 1.00 0.00 H new ATOM 0 HG3 ARG A 8 24.884 15.627 12.920 1.00 0.00 H new ATOM 0 HD2 ARG A 8 22.815 16.998 12.796 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.163 17.397 11.125 1.00 0.00 H new ATOM 0 HE ARG A 8 22.984 14.517 11.866 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.162 17.177 10.370 1.00 0.00 H new ATOM 0 HH12 ARG A 8 20.184 16.034 9.442 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.818 13.228 10.572 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.540 13.897 9.552 1.00 0.00 H new ATOM 118 N ALA A 9 25.972 16.948 15.743 1.00 0.00 N ATOM 119 CA ALA A 9 25.962 16.080 16.924 1.00 0.00 C ATOM 120 C ALA A 9 25.243 16.717 18.122 1.00 0.00 C ATOM 121 O ALA A 9 24.532 16.059 18.886 1.00 0.00 O ATOM 122 CB ALA A 9 27.423 15.806 17.315 1.00 0.00 C ATOM 0 H ALA A 9 26.920 17.229 15.492 1.00 0.00 H new ATOM 0 HA ALA A 9 25.423 15.167 16.672 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.450 15.161 18.193 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.935 15.314 16.488 1.00 0.00 H new ATOM 0 HB3 ALA A 9 27.922 16.748 17.542 1.00 0.00 H new ATOM 128 N CYS A 10 25.430 18.027 18.277 1.00 0.00 N ATOM 129 CA CYS A 10 24.762 18.790 19.311 1.00 0.00 C ATOM 130 C CYS A 10 23.296 19.038 18.966 1.00 0.00 C ATOM 131 O CYS A 10 22.424 18.794 19.787 1.00 0.00 O ATOM 132 CB CYS A 10 25.499 20.098 19.517 1.00 0.00 C ATOM 133 SG CYS A 10 25.009 20.857 21.078 1.00 0.00 S ATOM 0 H CYS A 10 26.050 18.582 17.686 1.00 0.00 H new ATOM 0 HA CYS A 10 24.777 18.215 20.237 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.575 19.921 19.513 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.285 20.777 18.692 1.00 0.00 H new ATOM 138 N GLU A 11 22.995 19.442 17.733 1.00 0.00 N ATOM 139 CA GLU A 11 21.629 19.647 17.257 1.00 0.00 C ATOM 140 C GLU A 11 20.797 18.369 17.408 1.00 0.00 C ATOM 141 O GLU A 11 19.716 18.415 17.988 1.00 0.00 O ATOM 142 CB GLU A 11 21.622 20.108 15.789 1.00 0.00 C ATOM 143 CG GLU A 11 21.868 21.619 15.656 1.00 0.00 C ATOM 144 CD GLU A 11 20.564 22.422 15.795 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.822 22.219 16.780 1.00 0.00 O ATOM 146 OE2 GLU A 11 20.270 23.272 14.922 1.00 0.00 O ATOM 0 H GLU A 11 23.704 19.639 17.027 1.00 0.00 H new ATOM 0 HA GLU A 11 21.180 20.428 17.870 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.389 19.566 15.236 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.664 19.856 15.335 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.577 21.941 16.419 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.324 21.830 14.689 1.00 0.00 H new ATOM 153 N LEU A 12 21.333 17.200 17.026 1.00 0.00 N ATOM 154 CA LEU A 12 20.681 15.898 17.214 1.00 0.00 C ATOM 155 C LEU A 12 20.605 15.451 18.685 1.00 0.00 C ATOM 156 O LEU A 12 19.864 14.521 19.003 1.00 0.00 O ATOM 157 CB LEU A 12 21.296 14.853 16.252 1.00 0.00 C ATOM 158 CG LEU A 12 22.763 14.430 16.505 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.900 13.374 17.604 1.00 0.00 C ATOM 160 CD2 LEU A 12 23.352 13.824 15.227 1.00 0.00 C ATOM 0 H LEU A 12 22.244 17.133 16.572 1.00 0.00 H new ATOM 0 HA LEU A 12 19.631 16.002 16.941 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.676 13.957 16.287 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.229 15.248 15.238 1.00 0.00 H new ATOM 0 HG LEU A 12 23.290 15.332 16.815 1.00 0.00 H new ATOM 0 HD11 LEU A 12 23.952 13.119 17.734 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.504 13.769 18.539 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.342 12.481 17.322 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.385 13.527 15.408 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.769 12.950 14.936 1.00 0.00 H new ATOM 0 HD23 LEU A 12 23.322 14.563 14.426 1.00 0.00 H new ATOM 172 N SER A 13 21.334 16.120 19.582 1.00 0.00 N ATOM 173 CA SER A 13 21.222 15.967 21.039 1.00 0.00 C ATOM 174 C SER A 13 20.314 17.017 21.700 1.00 0.00 C ATOM 175 O SER A 13 19.879 16.827 22.836 1.00 0.00 O ATOM 176 CB SER A 13 22.612 15.982 21.686 1.00 0.00 C ATOM 177 OG SER A 13 23.413 14.938 21.160 1.00 0.00 O ATOM 0 H SER A 13 22.040 16.804 19.309 1.00 0.00 H new ATOM 0 HA SER A 13 20.746 15.001 21.208 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.093 16.944 21.507 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.519 15.868 22.766 1.00 0.00 H new ATOM 0 HG SER A 13 23.867 15.250 20.349 1.00 0.00 H new ATOM 183 N CYS A 14 20.006 18.121 21.007 1.00 0.00 N ATOM 184 CA CYS A 14 19.144 19.208 21.471 1.00 0.00 C ATOM 185 C CYS A 14 17.719 19.129 20.894 1.00 0.00 C ATOM 186 O CYS A 14 16.765 19.477 21.589 1.00 0.00 O ATOM 187 CB CYS A 14 19.827 20.551 21.181 1.00 0.00 C ATOM 188 SG CYS A 14 21.424 20.773 22.004 1.00 0.00 S ATOM 0 H CYS A 14 20.368 18.285 20.068 1.00 0.00 H new ATOM 0 HA CYS A 14 19.011 19.109 22.548 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.971 20.646 20.105 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.160 21.357 21.486 1.00 0.00 H new ATOM 193 N ARG A 15 17.534 18.561 19.696 1.00 0.00 N ATOM 194 CA ARG A 15 16.232 18.163 19.122 1.00 0.00 C ATOM 195 C ARG A 15 15.493 17.185 20.048 1.00 0.00 C ATOM 196 O ARG A 15 14.266 17.178 20.092 1.00 0.00 O ATOM 197 CB ARG A 15 16.503 17.550 17.732 1.00 0.00 C ATOM 198 CG ARG A 15 15.299 17.493 16.774 1.00 0.00 C ATOM 199 CD ARG A 15 15.718 16.719 15.512 1.00 0.00 C ATOM 200 NE ARG A 15 14.817 16.922 14.361 1.00 0.00 N ATOM 201 CZ ARG A 15 15.003 16.431 13.147 1.00 0.00 C ATOM 202 NH1 ARG A 15 15.962 15.601 12.867 1.00 0.00 N ATOM 203 NH2 ARG A 15 14.219 16.759 12.165 1.00 0.00 N ATOM 0 H ARG A 15 18.314 18.356 19.072 1.00 0.00 H new ATOM 0 HA ARG A 15 15.579 19.030 19.019 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.297 18.123 17.253 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.880 16.537 17.871 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.454 17.002 17.256 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.976 18.500 16.511 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.726 17.022 15.230 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.758 15.655 15.746 1.00 0.00 H new ATOM 0 HE ARG A 15 13.982 17.488 14.514 1.00 0.00 H new ATOM 0 HH11 ARG A 15 16.608 15.303 13.598 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.069 15.247 11.916 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.445 17.405 12.324 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.377 16.371 11.235 1.00 0.00 H new ATOM 217 N SER A 16 16.246 16.457 20.883 1.00 0.00 N ATOM 218 CA SER A 16 15.746 15.603 21.968 1.00 0.00 C ATOM 219 C SER A 16 14.965 16.378 23.048 1.00 0.00 C ATOM 220 O SER A 16 14.059 15.806 23.653 1.00 0.00 O ATOM 221 CB SER A 16 16.914 14.840 22.617 1.00 0.00 C ATOM 222 OG SER A 16 17.542 13.970 21.685 1.00 0.00 O ATOM 0 H SER A 16 17.264 16.447 20.818 1.00 0.00 H new ATOM 0 HA SER A 16 15.043 14.905 21.513 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.645 15.550 23.005 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.548 14.264 23.467 1.00 0.00 H new ATOM 0 HG SER A 16 18.281 13.499 22.124 1.00 0.00 H new ATOM 228 N LEU A 17 15.246 17.675 23.260 1.00 0.00 N ATOM 229 CA LEU A 17 14.504 18.579 24.148 1.00 0.00 C ATOM 230 C LEU A 17 13.455 19.425 23.397 1.00 0.00 C ATOM 231 O LEU A 17 12.700 20.163 24.034 1.00 0.00 O ATOM 232 CB LEU A 17 15.525 19.544 24.766 1.00 0.00 C ATOM 233 CG LEU A 17 16.542 18.985 25.763 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.815 19.806 25.956 1.00 0.00 C ATOM 235 CD2 LEU A 17 15.895 18.852 27.136 1.00 0.00 C ATOM 0 H LEU A 17 16.028 18.138 22.798 1.00 0.00 H new ATOM 0 HA LEU A 17 13.977 17.976 24.888 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.080 20.008 23.950 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.971 20.338 25.267 1.00 0.00 H new ATOM 0 HG LEU A 17 16.840 18.033 25.324 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.459 19.313 26.684 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.341 19.891 25.005 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.555 20.801 26.317 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.622 18.454 27.844 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.557 19.831 27.475 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.042 18.176 27.072 1.00 0.00 H new ATOM 247 N GLY A 18 13.483 19.423 22.058 1.00 0.00 N ATOM 248 CA GLY A 18 12.933 20.502 21.225 1.00 0.00 C ATOM 249 C GLY A 18 13.779 21.788 21.219 1.00 0.00 C ATOM 250 O GLY A 18 13.273 22.839 20.838 1.00 0.00 O ATOM 0 H GLY A 18 13.893 18.663 21.515 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.834 20.141 20.201 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.930 20.742 21.577 1.00 0.00 H new ATOM 254 N LEU A 19 15.045 21.733 21.660 1.00 0.00 N ATOM 255 CA LEU A 19 15.962 22.886 21.742 1.00 0.00 C ATOM 256 C LEU A 19 16.727 23.062 20.425 1.00 0.00 C ATOM 257 O LEU A 19 16.633 22.253 19.498 1.00 0.00 O ATOM 258 CB LEU A 19 16.974 22.711 22.899 1.00 0.00 C ATOM 259 CG LEU A 19 16.490 22.681 24.355 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.135 23.623 25.364 1.00 0.00 C ATOM 261 CD2 LEU A 19 14.972 22.885 24.536 1.00 0.00 C ATOM 0 H LEU A 19 15.473 20.864 21.978 1.00 0.00 H new ATOM 0 HA LEU A 19 15.357 23.773 21.932 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.512 21.780 22.719 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.700 23.520 22.817 1.00 0.00 H new ATOM 0 HG LEU A 19 16.814 21.665 24.578 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.679 23.475 26.343 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.203 23.414 25.426 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.985 24.655 25.046 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.724 22.848 25.597 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.684 23.854 24.129 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.434 22.097 24.010 1.00 0.00 H new ATOM 273 N LEU A 20 17.563 24.093 20.404 1.00 0.00 N ATOM 274 CA LEU A 20 18.535 24.396 19.353 1.00 0.00 C ATOM 275 C LEU A 20 19.962 24.147 19.865 1.00 0.00 C ATOM 276 O LEU A 20 20.326 24.650 20.926 1.00 0.00 O ATOM 277 CB LEU A 20 18.337 25.860 18.935 1.00 0.00 C ATOM 278 CG LEU A 20 18.967 26.208 17.577 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.103 25.678 16.432 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.083 27.723 17.419 1.00 0.00 C ATOM 0 H LEU A 20 17.585 24.779 21.159 1.00 0.00 H new ATOM 0 HA LEU A 20 18.385 23.748 18.489 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.269 26.076 18.896 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.765 26.508 19.700 1.00 0.00 H new ATOM 0 HG LEU A 20 19.955 25.748 17.543 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.565 25.934 15.479 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.016 24.595 16.513 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.111 26.127 16.487 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.531 27.955 16.453 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.091 28.172 17.476 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.710 28.125 18.215 1.00 0.00 H new ATOM 292 N GLY A 21 20.766 23.373 19.139 1.00 0.00 N ATOM 293 CA GLY A 21 22.158 23.078 19.488 1.00 0.00 C ATOM 294 C GLY A 21 23.128 24.139 18.973 1.00 0.00 C ATOM 295 O GLY A 21 23.198 24.380 17.769 1.00 0.00 O ATOM 0 H GLY A 21 20.464 22.924 18.274 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.249 23.002 20.572 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.434 22.107 19.076 1.00 0.00 H new ATOM 299 N LYS A 22 23.886 24.751 19.889 1.00 0.00 N ATOM 300 CA LYS A 22 24.934 25.760 19.644 1.00 0.00 C ATOM 301 C LYS A 22 26.179 25.518 20.494 1.00 0.00 C ATOM 302 O LYS A 22 26.102 25.416 21.721 1.00 0.00 O ATOM 303 CB LYS A 22 24.422 27.168 19.989 1.00 0.00 C ATOM 304 CG LYS A 22 23.248 27.639 19.139 1.00 0.00 C ATOM 305 CD LYS A 22 23.616 27.836 17.670 1.00 0.00 C ATOM 306 CE LYS A 22 22.429 28.478 16.940 1.00 0.00 C ATOM 307 NZ LYS A 22 22.828 29.179 15.698 1.00 0.00 N ATOM 0 H LYS A 22 23.782 24.546 20.883 1.00 0.00 H new ATOM 0 HA LYS A 22 25.188 25.678 18.587 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.125 27.186 21.038 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.243 27.877 19.877 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.440 26.911 19.211 1.00 0.00 H new ATOM 0 HG3 LYS A 22 22.869 28.578 19.542 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.498 28.470 17.585 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.866 26.879 17.213 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.698 27.707 16.697 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.937 29.185 17.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.987 29.593 15.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.505 29.935 15.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.273 28.503 15.045 1.00 0.00 H new ATOM 321 N CYS A 23 27.329 25.483 19.834 1.00 0.00 N ATOM 322 CA CYS A 23 28.634 25.209 20.461 1.00 0.00 C ATOM 323 C CYS A 23 29.547 26.439 20.522 1.00 0.00 C ATOM 324 O CYS A 23 29.747 27.128 19.515 1.00 0.00 O ATOM 325 CB CYS A 23 29.329 23.990 19.830 1.00 0.00 C ATOM 326 SG CYS A 23 30.521 23.184 20.932 1.00 0.00 S ATOM 0 H CYS A 23 27.392 25.646 18.829 1.00 0.00 H new ATOM 0 HA CYS A 23 28.423 24.953 21.499 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.572 23.264 19.534 1.00 0.00 H new ATOM 0 HB3 CYS A 23 29.842 24.305 18.921 1.00 0.00 H new ATOM 331 N ILE A 24 30.087 26.704 21.719 1.00 0.00 N ATOM 332 CA ILE A 24 30.996 27.828 22.002 1.00 0.00 C ATOM 333 C ILE A 24 32.111 27.416 22.979 1.00 0.00 C ATOM 334 O ILE A 24 31.862 26.938 24.088 1.00 0.00 O ATOM 335 CB ILE A 24 30.227 29.062 22.537 1.00 0.00 C ATOM 336 CG1 ILE A 24 29.014 29.411 21.643 1.00 0.00 C ATOM 337 CG2 ILE A 24 31.188 30.263 22.645 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.220 30.625 22.111 1.00 0.00 C ATOM 0 H ILE A 24 29.900 26.129 22.540 1.00 0.00 H new ATOM 0 HA ILE A 24 31.462 28.109 21.057 1.00 0.00 H new ATOM 0 HB ILE A 24 29.838 28.821 23.526 1.00 0.00 H new ATOM 0 HG12 ILE A 24 29.366 29.591 20.627 1.00 0.00 H new ATOM 0 HG13 ILE A 24 28.348 28.549 21.602 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.646 31.130 23.021 1.00 0.00 H new ATOM 0 HG22 ILE A 24 32.001 30.018 23.329 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.598 30.491 21.661 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.388 30.800 21.429 1.00 0.00 H new ATOM 0 HD12 ILE A 24 27.835 30.443 23.114 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.869 31.501 22.125 1.00 0.00 H new ATOM 350 N GLY A 25 33.361 27.650 22.576 1.00 0.00 N ATOM 351 CA GLY A 25 34.574 27.328 23.333 1.00 0.00 C ATOM 352 C GLY A 25 34.837 25.822 23.484 1.00 0.00 C ATOM 353 O GLY A 25 35.249 25.374 24.558 1.00 0.00 O ATOM 0 H GLY A 25 33.565 28.087 21.677 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.430 27.788 22.840 1.00 0.00 H new ATOM 0 HA3 GLY A 25 34.500 27.774 24.325 1.00 0.00 H new ATOM 357 N GLU A 26 34.579 25.046 22.427 1.00 0.00 N ATOM 358 CA GLU A 26 34.562 23.568 22.362 1.00 0.00 C ATOM 359 C GLU A 26 33.487 22.855 23.217 1.00 0.00 C ATOM 360 O GLU A 26 33.462 21.620 23.272 1.00 0.00 O ATOM 361 CB GLU A 26 35.949 22.954 22.622 1.00 0.00 C ATOM 362 CG GLU A 26 37.067 23.401 21.678 1.00 0.00 C ATOM 363 CD GLU A 26 38.353 22.685 22.088 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.607 21.538 21.631 1.00 0.00 O ATOM 365 OE2 GLU A 26 39.098 23.203 22.946 1.00 0.00 O ATOM 0 H GLU A 26 34.359 25.459 21.521 1.00 0.00 H new ATOM 0 HA GLU A 26 34.268 23.380 21.329 1.00 0.00 H new ATOM 0 HB2 GLU A 26 36.245 23.194 23.643 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.861 21.869 22.562 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.811 23.162 20.646 1.00 0.00 H new ATOM 0 HG3 GLU A 26 37.200 24.482 21.731 1.00 0.00 H new ATOM 372 N GLU A 27 32.588 23.592 23.876 1.00 0.00 N ATOM 373 CA GLU A 27 31.498 23.041 24.690 1.00 0.00 C ATOM 374 C GLU A 27 30.126 23.478 24.163 1.00 0.00 C ATOM 375 O GLU A 27 29.942 24.626 23.752 1.00 0.00 O ATOM 376 CB GLU A 27 31.692 23.447 26.161 1.00 0.00 C ATOM 377 CG GLU A 27 30.578 22.973 27.107 1.00 0.00 C ATOM 378 CD GLU A 27 30.540 21.450 27.251 1.00 0.00 C ATOM 379 OE1 GLU A 27 29.927 20.772 26.391 1.00 0.00 O ATOM 380 OE2 GLU A 27 31.137 20.930 28.221 1.00 0.00 O ATOM 0 H GLU A 27 32.597 24.612 23.859 1.00 0.00 H new ATOM 0 HA GLU A 27 31.529 21.954 24.622 1.00 0.00 H new ATOM 0 HB2 GLU A 27 32.643 23.047 26.512 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.762 24.533 26.218 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.723 23.424 28.089 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.616 23.324 26.734 1.00 0.00 H new ATOM 387 N CYS A 28 29.143 22.575 24.191 1.00 0.00 N ATOM 388 CA CYS A 28 27.828 22.816 23.602 1.00 0.00 C ATOM 389 C CYS A 28 26.713 23.024 24.635 1.00 0.00 C ATOM 390 O CYS A 28 26.754 22.480 25.745 1.00 0.00 O ATOM 391 CB CYS A 28 27.496 21.722 22.583 1.00 0.00 C ATOM 392 SG CYS A 28 26.352 22.330 21.323 1.00 0.00 S ATOM 0 H CYS A 28 29.239 21.656 24.623 1.00 0.00 H new ATOM 0 HA CYS A 28 27.884 23.769 23.075 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.413 21.373 22.108 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.056 20.866 23.095 1.00 0.00 H new ATOM 397 N LYS A 29 25.706 23.807 24.238 1.00 0.00 N ATOM 398 CA LYS A 29 24.439 24.012 24.956 1.00 0.00 C ATOM 399 C LYS A 29 23.228 23.830 24.025 1.00 0.00 C ATOM 400 O LYS A 29 23.277 24.197 22.852 1.00 0.00 O ATOM 401 CB LYS A 29 24.485 25.413 25.599 1.00 0.00 C ATOM 402 CG LYS A 29 23.304 25.799 26.505 1.00 0.00 C ATOM 403 CD LYS A 29 23.153 24.954 27.780 1.00 0.00 C ATOM 404 CE LYS A 29 24.280 25.241 28.774 1.00 0.00 C ATOM 405 NZ LYS A 29 24.185 24.406 29.993 1.00 0.00 N ATOM 0 H LYS A 29 25.751 24.340 23.369 1.00 0.00 H new ATOM 0 HA LYS A 29 24.319 23.261 25.737 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.401 25.488 26.185 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.556 26.151 24.800 1.00 0.00 H new ATOM 0 HG2 LYS A 29 23.414 26.845 26.792 1.00 0.00 H new ATOM 0 HG3 LYS A 29 22.383 25.723 25.927 1.00 0.00 H new ATOM 0 HD2 LYS A 29 22.191 25.165 28.247 1.00 0.00 H new ATOM 0 HD3 LYS A 29 23.156 23.896 27.520 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.241 25.065 28.290 1.00 0.00 H new ATOM 0 HE3 LYS A 29 24.253 26.294 29.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 24.970 24.638 30.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 23.281 24.592 30.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.238 23.401 29.730 1.00 0.00 H new ATOM 419 N CYS A 30 22.119 23.325 24.566 1.00 0.00 N ATOM 420 CA CYS A 30 20.801 23.361 23.989 1.00 0.00 C ATOM 421 C CYS A 30 20.125 24.622 24.526 1.00 0.00 C ATOM 422 O CYS A 30 19.989 24.788 25.743 1.00 0.00 O ATOM 423 CB CYS A 30 20.118 22.062 24.386 1.00 0.00 C ATOM 424 SG CYS A 30 20.997 20.538 23.972 1.00 0.00 S ATOM 0 H CYS A 30 22.132 22.855 25.471 1.00 0.00 H new ATOM 0 HA CYS A 30 20.775 23.419 22.901 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.950 22.079 25.463 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.137 22.032 23.911 1.00 0.00 H new ATOM 429 N VAL A 31 19.739 25.519 23.627 1.00 0.00 N ATOM 430 CA VAL A 31 19.004 26.746 23.960 1.00 0.00 C ATOM 431 C VAL A 31 17.542 26.667 23.492 1.00 0.00 C ATOM 432 O VAL A 31 17.262 26.044 22.468 1.00 0.00 O ATOM 433 CB VAL A 31 19.690 28.021 23.459 1.00 0.00 C ATOM 434 CG1 VAL A 31 21.095 28.179 24.060 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.792 28.055 21.929 1.00 0.00 C ATOM 0 H VAL A 31 19.928 25.419 22.630 1.00 0.00 H new ATOM 0 HA VAL A 31 19.008 26.815 25.048 1.00 0.00 H new ATOM 0 HB VAL A 31 19.064 28.851 23.787 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.551 29.094 23.682 1.00 0.00 H new ATOM 0 HG12 VAL A 31 21.022 28.231 25.146 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.710 27.324 23.778 1.00 0.00 H new ATOM 0 HG21 VAL A 31 20.285 28.976 21.618 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.372 27.199 21.584 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.792 28.014 21.497 1.00 0.00 H new ATOM 445 N PRO A 32 16.584 27.223 24.257 1.00 0.00 N ATOM 446 CA PRO A 32 15.189 26.824 24.133 1.00 0.00 C ATOM 447 C PRO A 32 14.516 27.309 22.852 1.00 0.00 C ATOM 448 O PRO A 32 14.445 28.511 22.577 1.00 0.00 O ATOM 449 CB PRO A 32 14.479 27.261 25.419 1.00 0.00 C ATOM 450 CG PRO A 32 15.454 28.230 26.084 1.00 0.00 C ATOM 451 CD PRO A 32 16.809 27.736 25.588 1.00 0.00 C ATOM 0 HA PRO A 32 15.123 25.741 24.028 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.526 27.743 25.202 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.265 26.408 26.064 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.266 29.262 25.787 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.383 28.194 27.171 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.539 28.546 25.576 1.00 0.00 H new ATOM 0 HD3 PRO A 32 17.205 26.960 26.243 1.00 0.00 H new ATOM 459 N TYR A 33 13.976 26.342 22.107 1.00 0.00 N ATOM 460 CA TYR A 33 13.146 26.536 20.901 1.00 0.00 C ATOM 461 C TYR A 33 11.677 26.120 21.077 1.00 0.00 C ATOM 462 O TYR A 33 10.845 26.418 20.186 1.00 0.00 O ATOM 463 CB TYR A 33 13.827 25.870 19.687 1.00 0.00 C ATOM 464 CG TYR A 33 14.381 26.883 18.705 1.00 0.00 C ATOM 465 CD1 TYR A 33 15.261 27.879 19.162 1.00 0.00 C ATOM 466 CD2 TYR A 33 13.988 26.868 17.352 1.00 0.00 C ATOM 467 CE1 TYR A 33 15.714 28.886 18.287 1.00 0.00 C ATOM 468 CE2 TYR A 33 14.463 27.854 16.464 1.00 0.00 C ATOM 469 CZ TYR A 33 15.323 28.871 16.932 1.00 0.00 C ATOM 470 OH TYR A 33 15.778 29.827 16.080 1.00 0.00 O ATOM 471 OXT TYR A 33 11.327 25.520 22.120 1.00 0.00 O ATOM 0 H TYR A 33 14.107 25.356 22.332 1.00 0.00 H new ATOM 0 HA TYR A 33 13.085 27.608 20.715 1.00 0.00 H new ATOM 0 HB2 TYR A 33 14.635 25.227 20.035 1.00 0.00 H new ATOM 0 HB3 TYR A 33 13.107 25.230 19.177 1.00 0.00 H new ATOM 0 HD1 TYR A 33 15.592 27.872 20.190 1.00 0.00 H new ATOM 0 HD2 TYR A 33 13.320 26.098 16.994 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.361 29.669 18.654 1.00 0.00 H new ATOM 0 HE2 TYR A 33 14.169 27.832 15.425 1.00 0.00 H new ATOM 0 HH TYR A 33 15.413 29.668 15.185 1.00 0.00 H new TER 481 TYR A 33