USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 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= -0.0041 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0511 X(o=-0.051,f=-0.051) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 151:sc= 1.36 USER MOD Single : A 19 GLN : amide:sc= 0.701 K(o=0.7,f=-0.4) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -151:sc= 0.532 (180deg=-0.152!) USER MOD Single : A 25 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.955 24.534 40.009 1.00 0.00 N ATOM 2 CA GLY A 1 14.373 24.417 38.606 1.00 0.00 C ATOM 3 C GLY A 1 15.207 25.611 38.204 1.00 0.00 C ATOM 4 O GLY A 1 14.663 26.682 37.941 1.00 0.00 O ATOM 0 H1 GLY A 1 13.383 23.706 40.271 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.796 24.580 40.619 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.390 25.398 40.132 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.947 23.501 38.466 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.496 24.345 37.963 1.00 0.00 H new ATOM 10 N SER A 2 16.532 25.459 38.189 1.00 0.00 N ATOM 11 CA SER A 2 17.474 26.537 37.854 1.00 0.00 C ATOM 12 C SER A 2 17.610 26.765 36.343 1.00 0.00 C ATOM 13 O SER A 2 17.756 27.912 35.906 1.00 0.00 O ATOM 14 CB SER A 2 18.840 26.231 38.471 1.00 0.00 C ATOM 15 OG SER A 2 19.346 25.010 37.966 1.00 0.00 O ATOM 0 H SER A 2 16.990 24.575 38.411 1.00 0.00 H new ATOM 0 HA SER A 2 17.073 27.461 38.271 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.536 27.040 38.249 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.752 26.175 39.556 1.00 0.00 H new ATOM 0 HG SER A 2 20.221 24.827 38.368 1.00 0.00 H new ATOM 21 N GLY A 3 17.489 25.687 35.559 1.00 0.00 N ATOM 22 CA GLY A 3 17.646 25.663 34.103 1.00 0.00 C ATOM 23 C GLY A 3 19.101 25.447 33.662 1.00 0.00 C ATOM 24 O GLY A 3 20.006 26.125 34.123 1.00 0.00 O ATOM 0 H GLY A 3 17.269 24.767 35.941 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.025 24.869 33.689 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.282 26.603 33.688 1.00 0.00 H new ATOM 28 N CYS A 4 19.407 24.496 32.782 1.00 0.00 N ATOM 29 CA CYS A 4 18.903 23.128 32.906 1.00 0.00 C ATOM 30 C CYS A 4 19.382 22.584 34.261 1.00 0.00 C ATOM 31 O CYS A 4 18.580 22.354 35.169 1.00 0.00 O ATOM 32 CB CYS A 4 19.425 22.322 31.716 1.00 0.00 C ATOM 33 SG CYS A 4 18.542 20.786 31.371 1.00 0.00 S ATOM 0 H CYS A 4 20.005 24.648 31.970 1.00 0.00 H new ATOM 0 HA CYS A 4 17.815 23.069 32.885 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.384 22.952 30.827 1.00 0.00 H new ATOM 0 HB3 CYS A 4 20.475 22.086 31.892 1.00 0.00 H new ATOM 38 N MET A 5 20.705 22.603 34.455 1.00 0.00 N ATOM 39 CA MET A 5 21.341 23.072 35.684 1.00 0.00 C ATOM 40 C MET A 5 22.308 24.222 35.340 1.00 0.00 C ATOM 41 O MET A 5 22.999 24.187 34.313 1.00 0.00 O ATOM 42 CB MET A 5 22.071 21.929 36.408 1.00 0.00 C ATOM 43 CG MET A 5 21.172 20.731 36.737 1.00 0.00 C ATOM 44 SD MET A 5 19.816 21.035 37.902 1.00 0.00 S ATOM 45 CE MET A 5 20.727 21.165 39.462 1.00 0.00 C ATOM 0 H MET A 5 21.371 22.288 33.750 1.00 0.00 H new ATOM 0 HA MET A 5 20.574 23.438 36.366 1.00 0.00 H new ATOM 0 HB2 MET A 5 22.900 21.589 35.788 1.00 0.00 H new ATOM 0 HB3 MET A 5 22.501 22.313 37.333 1.00 0.00 H new ATOM 0 HG2 MET A 5 20.745 20.359 35.806 1.00 0.00 H new ATOM 0 HG3 MET A 5 21.798 19.935 37.141 1.00 0.00 H new ATOM 0 HE1 MET A 5 20.028 21.352 40.277 1.00 0.00 H new ATOM 0 HE2 MET A 5 21.262 20.234 39.650 1.00 0.00 H new ATOM 0 HE3 MET A 5 21.440 21.987 39.400 1.00 0.00 H new ATOM 55 N LYS A 6 22.352 25.261 36.182 1.00 0.00 N ATOM 56 CA LYS A 6 23.016 26.552 35.912 1.00 0.00 C ATOM 57 C LYS A 6 24.528 26.408 35.717 1.00 0.00 C ATOM 58 O LYS A 6 25.102 26.974 34.788 1.00 0.00 O ATOM 59 CB LYS A 6 22.669 27.508 37.073 1.00 0.00 C ATOM 60 CG LYS A 6 22.650 29.013 36.747 1.00 0.00 C ATOM 61 CD LYS A 6 23.974 29.702 36.384 1.00 0.00 C ATOM 62 CE LYS A 6 25.060 29.452 37.435 1.00 0.00 C ATOM 63 NZ LYS A 6 26.207 30.372 37.271 1.00 0.00 N ATOM 0 H LYS A 6 21.913 25.230 37.102 1.00 0.00 H new ATOM 0 HA LYS A 6 22.651 26.959 34.969 1.00 0.00 H new ATOM 0 HB2 LYS A 6 21.688 27.231 37.460 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.387 27.343 37.876 1.00 0.00 H new ATOM 0 HG2 LYS A 6 21.960 29.163 35.917 1.00 0.00 H new ATOM 0 HG3 LYS A 6 22.231 29.533 37.608 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.317 29.339 35.415 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.808 30.775 36.282 1.00 0.00 H new ATOM 0 HE2 LYS A 6 24.636 29.574 38.432 1.00 0.00 H new ATOM 0 HE3 LYS A 6 25.407 28.422 37.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 26.920 30.171 38.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.628 30.238 36.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 25.880 31.355 37.367 1.00 0.00 H new ATOM 77 N GLU A 7 25.168 25.597 36.556 1.00 0.00 N ATOM 78 CA GLU A 7 26.621 25.380 36.543 1.00 0.00 C ATOM 79 C GLU A 7 27.050 24.533 35.328 1.00 0.00 C ATOM 80 O GLU A 7 28.073 24.823 34.705 1.00 0.00 O ATOM 81 CB GLU A 7 27.099 24.743 37.866 1.00 0.00 C ATOM 82 CG GLU A 7 26.518 25.342 39.168 1.00 0.00 C ATOM 83 CD GLU A 7 25.193 24.715 39.650 1.00 0.00 C ATOM 84 OE1 GLU A 7 24.408 24.187 38.825 1.00 0.00 O ATOM 85 OE2 GLU A 7 24.900 24.800 40.870 1.00 0.00 O ATOM 0 H GLU A 7 24.687 25.061 37.278 1.00 0.00 H new ATOM 0 HA GLU A 7 27.101 26.354 36.450 1.00 0.00 H new ATOM 0 HB2 GLU A 7 26.856 23.681 37.841 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.185 24.821 37.909 1.00 0.00 H new ATOM 0 HG2 GLU A 7 27.260 25.236 39.960 1.00 0.00 H new ATOM 0 HG3 GLU A 7 26.362 26.410 39.019 1.00 0.00 H new ATOM 92 N TYR A 8 26.224 23.559 34.918 1.00 0.00 N ATOM 93 CA TYR A 8 26.404 22.808 33.667 1.00 0.00 C ATOM 94 C TYR A 8 26.293 23.723 32.443 1.00 0.00 C ATOM 95 O TYR A 8 27.141 23.678 31.551 1.00 0.00 O ATOM 96 CB TYR A 8 25.361 21.684 33.583 1.00 0.00 C ATOM 97 CG TYR A 8 25.620 20.663 32.489 1.00 0.00 C ATOM 98 CD1 TYR A 8 26.651 19.723 32.659 1.00 0.00 C ATOM 99 CD2 TYR A 8 24.811 20.612 31.336 1.00 0.00 C ATOM 100 CE1 TYR A 8 26.864 18.719 31.696 1.00 0.00 C ATOM 101 CE2 TYR A 8 25.025 19.613 30.364 1.00 0.00 C ATOM 102 CZ TYR A 8 26.045 18.654 30.550 1.00 0.00 C ATOM 103 OH TYR A 8 26.246 17.659 29.646 1.00 0.00 O ATOM 0 H TYR A 8 25.404 23.268 35.451 1.00 0.00 H new ATOM 0 HA TYR A 8 27.405 22.377 33.670 1.00 0.00 H new ATOM 0 HB2 TYR A 8 25.324 21.168 34.542 1.00 0.00 H new ATOM 0 HB3 TYR A 8 24.379 22.129 33.422 1.00 0.00 H new ATOM 0 HD1 TYR A 8 27.283 19.771 33.533 1.00 0.00 H new ATOM 0 HD2 TYR A 8 24.025 21.340 31.197 1.00 0.00 H new ATOM 0 HE1 TYR A 8 27.656 17.998 31.835 1.00 0.00 H new ATOM 0 HE2 TYR A 8 24.409 19.581 29.477 1.00 0.00 H new ATOM 0 HH TYR A 8 25.602 17.748 28.912 1.00 0.00 H new ATOM 113 N CYS A 9 25.300 24.617 32.421 1.00 0.00 N ATOM 114 CA CYS A 9 25.132 25.584 31.338 1.00 0.00 C ATOM 115 C CYS A 9 26.316 26.557 31.202 1.00 0.00 C ATOM 116 O CYS A 9 26.663 26.903 30.076 1.00 0.00 O ATOM 117 CB CYS A 9 23.792 26.309 31.509 1.00 0.00 C ATOM 118 SG CYS A 9 22.367 25.349 30.926 1.00 0.00 S ATOM 0 H CYS A 9 24.593 24.689 33.153 1.00 0.00 H new ATOM 0 HA CYS A 9 25.119 25.037 30.395 1.00 0.00 H new ATOM 0 HB2 CYS A 9 23.651 26.550 32.563 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.828 27.255 30.968 1.00 0.00 H new ATOM 123 N ALA A 10 26.994 26.929 32.296 1.00 0.00 N ATOM 124 CA ALA A 10 28.235 27.719 32.250 1.00 0.00 C ATOM 125 C ALA A 10 29.470 26.921 31.766 1.00 0.00 C ATOM 126 O ALA A 10 30.416 27.500 31.220 1.00 0.00 O ATOM 127 CB ALA A 10 28.453 28.332 33.637 1.00 0.00 C ATOM 0 H ALA A 10 26.697 26.690 33.242 1.00 0.00 H new ATOM 0 HA ALA A 10 28.119 28.502 31.501 1.00 0.00 H new ATOM 0 HB1 ALA A 10 29.368 28.925 33.633 1.00 0.00 H new ATOM 0 HB2 ALA A 10 27.607 28.972 33.889 1.00 0.00 H new ATOM 0 HB3 ALA A 10 28.539 27.536 34.377 1.00 0.00 H new ATOM 133 N GLY A 11 29.454 25.589 31.909 1.00 0.00 N ATOM 134 CA GLY A 11 30.441 24.680 31.308 1.00 0.00 C ATOM 135 C GLY A 11 30.195 24.408 29.816 1.00 0.00 C ATOM 136 O GLY A 11 31.143 24.192 29.063 1.00 0.00 O ATOM 0 H GLY A 11 28.742 25.104 32.455 1.00 0.00 H new ATOM 0 HA2 GLY A 11 31.437 25.105 31.432 1.00 0.00 H new ATOM 0 HA3 GLY A 11 30.428 23.734 31.849 1.00 0.00 H new ATOM 140 N GLN A 12 28.936 24.477 29.373 1.00 0.00 N ATOM 141 CA GLN A 12 28.518 24.263 27.979 1.00 0.00 C ATOM 142 C GLN A 12 28.533 25.526 27.113 1.00 0.00 C ATOM 143 O GLN A 12 28.640 25.419 25.892 1.00 0.00 O ATOM 144 CB GLN A 12 27.086 23.700 27.980 1.00 0.00 C ATOM 145 CG GLN A 12 27.033 22.235 28.418 1.00 0.00 C ATOM 146 CD GLN A 12 27.675 21.329 27.373 1.00 0.00 C ATOM 147 OE1 GLN A 12 27.189 21.177 26.257 1.00 0.00 O ATOM 148 NE2 GLN A 12 28.792 20.705 27.661 1.00 0.00 N ATOM 0 H GLN A 12 28.153 24.690 29.992 1.00 0.00 H new ATOM 0 HA GLN A 12 29.243 23.575 27.543 1.00 0.00 H new ATOM 0 HB2 GLN A 12 26.464 24.298 28.647 1.00 0.00 H new ATOM 0 HB3 GLN A 12 26.662 23.793 26.980 1.00 0.00 H new ATOM 0 HG2 GLN A 12 27.548 22.118 29.372 1.00 0.00 H new ATOM 0 HG3 GLN A 12 25.997 21.936 28.576 1.00 0.00 H new ATOM 0 HE21 GLN A 12 29.215 20.816 28.582 1.00 0.00 H new ATOM 0 HE22 GLN A 12 29.238 20.109 26.964 1.00 0.00 H new ATOM 157 N CYS A 13 28.339 26.698 27.715 1.00 0.00 N ATOM 158 CA CYS A 13 27.980 27.922 26.997 1.00 0.00 C ATOM 159 C CYS A 13 28.438 29.196 27.736 1.00 0.00 C ATOM 160 O CYS A 13 28.445 29.235 28.969 1.00 0.00 O ATOM 161 CB CYS A 13 26.450 27.907 26.840 1.00 0.00 C ATOM 162 SG CYS A 13 25.785 28.610 25.320 1.00 0.00 S ATOM 0 H CYS A 13 28.427 26.827 28.723 1.00 0.00 H new ATOM 0 HA CYS A 13 28.484 27.944 26.031 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.111 26.874 26.914 1.00 0.00 H new ATOM 0 HB3 CYS A 13 26.016 28.446 27.682 1.00 0.00 H new ATOM 167 N ARG A 14 28.776 30.270 27.007 1.00 0.00 N ATOM 168 CA ARG A 14 29.181 31.569 27.585 1.00 0.00 C ATOM 169 C ARG A 14 28.782 32.788 26.751 1.00 0.00 C ATOM 170 O ARG A 14 28.459 32.675 25.567 1.00 0.00 O ATOM 171 CB ARG A 14 30.676 31.555 27.928 1.00 0.00 C ATOM 172 CG ARG A 14 31.601 31.332 26.718 1.00 0.00 C ATOM 173 CD ARG A 14 33.089 31.371 27.091 1.00 0.00 C ATOM 174 NE ARG A 14 33.438 30.358 28.107 1.00 0.00 N ATOM 175 CZ ARG A 14 34.023 30.550 29.279 1.00 0.00 C ATOM 176 NH1 ARG A 14 34.350 31.731 29.723 1.00 0.00 N ATOM 177 NH2 ARG A 14 34.295 29.531 30.042 1.00 0.00 N ATOM 0 H ARG A 14 28.777 30.265 25.987 1.00 0.00 H new ATOM 0 HA ARG A 14 28.612 31.687 28.507 1.00 0.00 H new ATOM 0 HB2 ARG A 14 30.937 32.502 28.401 1.00 0.00 H new ATOM 0 HB3 ARG A 14 30.861 30.770 28.662 1.00 0.00 H new ATOM 0 HG2 ARG A 14 31.370 30.369 26.263 1.00 0.00 H new ATOM 0 HG3 ARG A 14 31.399 32.096 25.967 1.00 0.00 H new ATOM 0 HD2 ARG A 14 33.690 31.207 26.197 1.00 0.00 H new ATOM 0 HD3 ARG A 14 33.341 32.362 27.468 1.00 0.00 H new ATOM 0 HE ARG A 14 33.199 29.393 27.878 1.00 0.00 H new ATOM 0 HH11 ARG A 14 34.156 32.559 29.160 1.00 0.00 H new ATOM 0 HH12 ARG A 14 34.799 31.827 30.634 1.00 0.00 H new ATOM 0 HH21 ARG A 14 34.057 28.587 29.736 1.00 0.00 H new ATOM 0 HH22 ARG A 14 34.746 29.676 30.945 1.00 0.00 H new ATOM 191 N GLY A 15 28.757 33.949 27.396 1.00 0.00 N ATOM 192 CA GLY A 15 27.816 35.020 27.081 1.00 0.00 C ATOM 193 C GLY A 15 26.491 34.785 27.820 1.00 0.00 C ATOM 194 O GLY A 15 26.003 33.652 27.891 1.00 0.00 O ATOM 0 H GLY A 15 29.395 34.176 28.159 1.00 0.00 H new ATOM 0 HA2 GLY A 15 28.238 35.983 27.369 1.00 0.00 H new ATOM 0 HA3 GLY A 15 27.641 35.058 26.006 1.00 0.00 H new ATOM 198 N LYS A 16 25.926 35.840 28.412 1.00 0.00 N ATOM 199 CA LYS A 16 24.735 35.764 29.274 1.00 0.00 C ATOM 200 C LYS A 16 23.466 35.356 28.517 1.00 0.00 C ATOM 201 O LYS A 16 22.611 34.683 29.088 1.00 0.00 O ATOM 202 CB LYS A 16 24.570 37.111 30.002 1.00 0.00 C ATOM 203 CG LYS A 16 23.533 37.035 31.136 1.00 0.00 C ATOM 204 CD LYS A 16 23.577 38.252 32.065 1.00 0.00 C ATOM 205 CE LYS A 16 23.173 39.551 31.359 1.00 0.00 C ATOM 206 NZ LYS A 16 23.106 40.677 32.317 1.00 0.00 N ATOM 0 H LYS A 16 26.286 36.788 28.307 1.00 0.00 H new ATOM 0 HA LYS A 16 24.887 34.969 30.004 1.00 0.00 H new ATOM 0 HB2 LYS A 16 25.531 37.421 30.411 1.00 0.00 H new ATOM 0 HB3 LYS A 16 24.267 37.875 29.286 1.00 0.00 H new ATOM 0 HG2 LYS A 16 22.536 36.949 30.705 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.706 36.131 31.720 1.00 0.00 H new ATOM 0 HD2 LYS A 16 22.912 38.082 32.912 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.584 38.360 32.467 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.892 39.780 30.573 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.204 39.421 30.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 22.831 41.545 31.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 22.402 40.465 33.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.038 40.814 32.758 1.00 0.00 H new ATOM 220 N VAL A 17 23.367 35.693 27.229 1.00 0.00 N ATOM 221 CA VAL A 17 22.265 35.289 26.331 1.00 0.00 C ATOM 222 C VAL A 17 22.403 33.829 25.913 1.00 0.00 C ATOM 223 O VAL A 17 21.405 33.109 25.841 1.00 0.00 O ATOM 224 CB VAL A 17 22.211 36.169 25.074 1.00 0.00 C ATOM 225 CG1 VAL A 17 20.983 35.877 24.204 1.00 0.00 C ATOM 226 CG2 VAL A 17 22.161 37.655 25.454 1.00 0.00 C ATOM 0 H VAL A 17 24.067 36.270 26.762 1.00 0.00 H new ATOM 0 HA VAL A 17 21.339 35.417 26.892 1.00 0.00 H new ATOM 0 HB VAL A 17 23.114 35.937 24.510 1.00 0.00 H new ATOM 0 HG11 VAL A 17 20.994 36.527 23.329 1.00 0.00 H new ATOM 0 HG12 VAL A 17 21.004 34.836 23.883 1.00 0.00 H new ATOM 0 HG13 VAL A 17 20.077 36.061 24.781 1.00 0.00 H new ATOM 0 HG21 VAL A 17 22.123 38.261 24.549 1.00 0.00 H new ATOM 0 HG22 VAL A 17 21.273 37.847 26.056 1.00 0.00 H new ATOM 0 HG23 VAL A 17 23.051 37.914 26.027 1.00 0.00 H new ATOM 236 N SER A 18 23.636 33.370 25.694 1.00 0.00 N ATOM 237 CA SER A 18 23.979 31.981 25.408 1.00 0.00 C ATOM 238 C SER A 18 23.647 31.077 26.603 1.00 0.00 C ATOM 239 O SER A 18 22.971 30.060 26.447 1.00 0.00 O ATOM 240 CB SER A 18 25.474 31.884 25.080 1.00 0.00 C ATOM 241 OG SER A 18 26.020 33.074 24.542 1.00 0.00 O ATOM 0 H SER A 18 24.453 33.981 25.712 1.00 0.00 H new ATOM 0 HA SER A 18 23.391 31.644 24.554 1.00 0.00 H new ATOM 0 HB2 SER A 18 26.019 31.623 25.987 1.00 0.00 H new ATOM 0 HB3 SER A 18 25.629 31.071 24.370 1.00 0.00 H new ATOM 0 HG SER A 18 26.970 33.133 24.776 1.00 0.00 H new ATOM 247 N GLN A 19 24.061 31.472 27.815 1.00 0.00 N ATOM 248 CA GLN A 19 23.649 30.788 29.045 1.00 0.00 C ATOM 249 C GLN A 19 22.136 30.894 29.299 1.00 0.00 C ATOM 250 O GLN A 19 21.526 29.889 29.649 1.00 0.00 O ATOM 251 CB GLN A 19 24.466 31.307 30.234 1.00 0.00 C ATOM 252 CG GLN A 19 25.914 30.798 30.139 1.00 0.00 C ATOM 253 CD GLN A 19 26.842 31.384 31.194 1.00 0.00 C ATOM 254 OE1 GLN A 19 26.442 32.044 32.143 1.00 0.00 O ATOM 255 NE2 GLN A 19 28.126 31.168 31.058 1.00 0.00 N ATOM 0 H GLN A 19 24.684 32.265 27.968 1.00 0.00 H new ATOM 0 HA GLN A 19 23.856 29.725 28.921 1.00 0.00 H new ATOM 0 HB2 GLN A 19 24.455 32.397 30.245 1.00 0.00 H new ATOM 0 HB3 GLN A 19 24.015 30.974 31.169 1.00 0.00 H new ATOM 0 HG2 GLN A 19 25.914 29.712 30.231 1.00 0.00 H new ATOM 0 HG3 GLN A 19 26.308 31.034 29.150 1.00 0.00 H new ATOM 0 HE21 GLN A 19 28.470 30.619 30.270 1.00 0.00 H new ATOM 0 HE22 GLN A 19 28.782 31.549 31.740 1.00 0.00 H new ATOM 264 N ASP A 20 21.496 32.038 29.036 1.00 0.00 N ATOM 265 CA ASP A 20 20.035 32.203 29.133 1.00 0.00 C ATOM 266 C ASP A 20 19.279 31.239 28.208 1.00 0.00 C ATOM 267 O ASP A 20 18.295 30.635 28.643 1.00 0.00 O ATOM 268 CB ASP A 20 19.674 33.662 28.828 1.00 0.00 C ATOM 269 CG ASP A 20 18.188 33.921 28.589 1.00 0.00 C ATOM 270 OD1 ASP A 20 17.371 33.776 29.524 1.00 0.00 O ATOM 271 OD2 ASP A 20 17.804 34.279 27.452 1.00 0.00 O ATOM 0 H ASP A 20 21.980 32.888 28.746 1.00 0.00 H new ATOM 0 HA ASP A 20 19.726 31.955 30.149 1.00 0.00 H new ATOM 0 HB2 ASP A 20 20.007 34.285 29.658 1.00 0.00 H new ATOM 0 HB3 ASP A 20 20.230 33.982 27.947 1.00 0.00 H new ATOM 276 N TYR A 21 19.771 31.029 26.980 1.00 0.00 N ATOM 277 CA TYR A 21 19.244 29.994 26.085 1.00 0.00 C ATOM 278 C TYR A 21 19.394 28.587 26.686 1.00 0.00 C ATOM 279 O TYR A 21 18.444 27.807 26.673 1.00 0.00 O ATOM 280 CB TYR A 21 19.933 30.063 24.714 1.00 0.00 C ATOM 281 CG TYR A 21 19.241 29.217 23.656 1.00 0.00 C ATOM 282 CD1 TYR A 21 19.591 27.863 23.489 1.00 0.00 C ATOM 283 CD2 TYR A 21 18.213 29.770 22.870 1.00 0.00 C ATOM 284 CE1 TYR A 21 18.897 27.061 22.562 1.00 0.00 C ATOM 285 CE2 TYR A 21 17.528 28.975 21.928 1.00 0.00 C ATOM 286 CZ TYR A 21 17.862 27.613 21.776 1.00 0.00 C ATOM 287 OH TYR A 21 17.214 26.832 20.867 1.00 0.00 O ATOM 0 H TYR A 21 20.540 31.568 26.582 1.00 0.00 H new ATOM 0 HA TYR A 21 18.179 30.187 25.957 1.00 0.00 H new ATOM 0 HB2 TYR A 21 19.962 31.100 24.380 1.00 0.00 H new ATOM 0 HB3 TYR A 21 20.967 29.733 24.816 1.00 0.00 H new ATOM 0 HD1 TYR A 21 20.394 27.438 24.073 1.00 0.00 H new ATOM 0 HD2 TYR A 21 17.947 30.810 22.989 1.00 0.00 H new ATOM 0 HE1 TYR A 21 19.158 26.019 22.452 1.00 0.00 H new ATOM 0 HE2 TYR A 21 16.747 29.410 21.322 1.00 0.00 H new ATOM 0 HH TYR A 21 16.529 27.363 20.409 1.00 0.00 H new ATOM 297 N CYS A 22 20.535 28.260 27.298 1.00 0.00 N ATOM 298 CA CYS A 22 20.740 26.952 27.931 1.00 0.00 C ATOM 299 C CYS A 22 19.842 26.760 29.164 1.00 0.00 C ATOM 300 O CYS A 22 19.294 25.676 29.371 1.00 0.00 O ATOM 301 CB CYS A 22 22.231 26.784 28.238 1.00 0.00 C ATOM 302 SG CYS A 22 22.711 25.172 28.919 1.00 0.00 S ATOM 0 H CYS A 22 21.337 28.887 27.369 1.00 0.00 H new ATOM 0 HA CYS A 22 20.439 26.161 27.243 1.00 0.00 H new ATOM 0 HB2 CYS A 22 22.794 26.954 27.321 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.529 27.560 28.943 1.00 0.00 H new ATOM 307 N LEU A 23 19.581 27.838 29.908 1.00 0.00 N ATOM 308 CA LEU A 23 18.622 27.884 31.012 1.00 0.00 C ATOM 309 C LEU A 23 17.151 27.747 30.559 1.00 0.00 C ATOM 310 O LEU A 23 16.273 27.486 31.384 1.00 0.00 O ATOM 311 CB LEU A 23 18.849 29.202 31.766 1.00 0.00 C ATOM 312 CG LEU A 23 19.758 29.134 33.005 1.00 0.00 C ATOM 313 CD1 LEU A 23 21.160 28.584 32.741 1.00 0.00 C ATOM 314 CD2 LEU A 23 19.915 30.537 33.588 1.00 0.00 C ATOM 0 H LEU A 23 20.047 28.732 29.752 1.00 0.00 H new ATOM 0 HA LEU A 23 18.795 27.025 31.660 1.00 0.00 H new ATOM 0 HB2 LEU A 23 19.274 29.925 31.070 1.00 0.00 H new ATOM 0 HB3 LEU A 23 17.879 29.590 32.075 1.00 0.00 H new ATOM 0 HG LEU A 23 19.266 28.442 33.689 1.00 0.00 H new ATOM 0 HD11 LEU A 23 21.728 28.574 33.671 1.00 0.00 H new ATOM 0 HD12 LEU A 23 21.085 27.569 32.350 1.00 0.00 H new ATOM 0 HD13 LEU A 23 21.668 29.217 32.013 1.00 0.00 H new ATOM 0 HD21 LEU A 23 20.558 30.496 34.467 1.00 0.00 H new ATOM 0 HD22 LEU A 23 20.362 31.193 32.841 1.00 0.00 H new ATOM 0 HD23 LEU A 23 18.937 30.924 33.872 1.00 0.00 H new ATOM 326 N LYS A 24 16.874 27.912 29.260 1.00 0.00 N ATOM 327 CA LYS A 24 15.563 27.700 28.621 1.00 0.00 C ATOM 328 C LYS A 24 15.455 26.337 27.932 1.00 0.00 C ATOM 329 O LYS A 24 14.373 25.752 27.895 1.00 0.00 O ATOM 330 CB LYS A 24 15.312 28.856 27.633 1.00 0.00 C ATOM 331 CG LYS A 24 14.930 30.128 28.388 1.00 0.00 C ATOM 332 CD LYS A 24 15.089 31.413 27.573 1.00 0.00 C ATOM 333 CE LYS A 24 14.585 32.569 28.443 1.00 0.00 C ATOM 334 NZ LYS A 24 15.005 33.889 27.937 1.00 0.00 N ATOM 0 H LYS A 24 17.586 28.210 28.594 1.00 0.00 H new ATOM 0 HA LYS A 24 14.793 27.696 29.393 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.207 29.034 27.037 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.516 28.584 26.940 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.894 30.045 28.716 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.544 30.202 29.286 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.132 31.566 27.297 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.519 31.353 26.646 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.497 32.533 28.492 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.955 32.440 29.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.091 34.554 28.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.924 33.801 27.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.296 34.244 27.264 1.00 0.00 H new ATOM 348 N HIS A 25 16.561 25.821 27.396 1.00 0.00 N ATOM 349 CA HIS A 25 16.557 24.766 26.362 1.00 0.00 C ATOM 350 C HIS A 25 17.506 23.578 26.597 1.00 0.00 C ATOM 351 O HIS A 25 17.519 22.659 25.778 1.00 0.00 O ATOM 352 CB HIS A 25 16.831 25.423 24.998 1.00 0.00 C ATOM 353 CG HIS A 25 15.739 26.352 24.538 1.00 0.00 C ATOM 354 ND1 HIS A 25 14.523 25.951 23.975 1.00 0.00 N ATOM 355 CD2 HIS A 25 15.790 27.714 24.559 1.00 0.00 C ATOM 356 CE1 HIS A 25 13.886 27.089 23.642 1.00 0.00 C ATOM 357 NE2 HIS A 25 14.623 28.157 23.986 1.00 0.00 N ATOM 0 H HIS A 25 17.498 26.121 27.665 1.00 0.00 H new ATOM 0 HA HIS A 25 15.568 24.309 26.404 1.00 0.00 H new ATOM 0 HB2 HIS A 25 17.767 25.978 25.055 1.00 0.00 H new ATOM 0 HB3 HIS A 25 16.969 24.642 24.251 1.00 0.00 H new ATOM 0 HD2 HIS A 25 16.591 28.325 24.949 1.00 0.00 H new ATOM 0 HE1 HIS A 25 12.918 27.136 23.165 1.00 0.00 H new ATOM 0 HE2 HIS A 25 14.361 29.133 23.846 1.00 0.00 H new ATOM 365 N CYS A 26 18.295 23.556 27.677 1.00 0.00 N ATOM 366 CA CYS A 26 19.251 22.479 27.997 1.00 0.00 C ATOM 367 C CYS A 26 20.388 22.238 26.979 1.00 0.00 C ATOM 368 O CYS A 26 21.066 21.212 27.049 1.00 0.00 O ATOM 369 CB CYS A 26 18.504 21.182 28.379 1.00 0.00 C ATOM 370 SG CYS A 26 17.360 21.282 29.786 1.00 0.00 S ATOM 0 H CYS A 26 18.290 24.302 28.372 1.00 0.00 H new ATOM 0 HA CYS A 26 19.798 22.846 28.866 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.943 20.844 27.508 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.246 20.414 28.598 1.00 0.00 H new ATOM 375 N LYS A 27 20.631 23.172 26.053 1.00 0.00 N ATOM 376 CA LYS A 27 21.795 23.185 25.155 1.00 0.00 C ATOM 377 C LYS A 27 22.321 24.598 24.931 1.00 0.00 C ATOM 378 O LYS A 27 21.600 25.572 25.140 1.00 0.00 O ATOM 379 CB LYS A 27 21.447 22.513 23.817 1.00 0.00 C ATOM 380 CG LYS A 27 20.339 23.231 23.027 1.00 0.00 C ATOM 381 CD LYS A 27 20.020 22.451 21.750 1.00 0.00 C ATOM 382 CE LYS A 27 19.003 23.198 20.880 1.00 0.00 C ATOM 383 NZ LYS A 27 18.760 22.479 19.610 1.00 0.00 N ATOM 0 H LYS A 27 20.006 23.964 25.902 1.00 0.00 H new ATOM 0 HA LYS A 27 22.591 22.616 25.636 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.345 22.465 23.202 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.136 21.486 24.008 1.00 0.00 H new ATOM 0 HG2 LYS A 27 19.443 23.322 23.641 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.657 24.243 22.776 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.936 22.288 21.183 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.627 21.468 22.010 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.065 23.308 21.424 1.00 0.00 H new ATOM 0 HE3 LYS A 27 19.369 24.203 20.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.068 23.006 19.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.652 22.396 19.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.389 21.529 19.814 1.00 0.00 H new ATOM 397 N CYS A 28 23.557 24.717 24.460 1.00 0.00 N ATOM 398 CA CYS A 28 24.108 26.000 24.018 1.00 0.00 C ATOM 399 C CYS A 28 23.420 26.505 22.735 1.00 0.00 C ATOM 400 O CYS A 28 22.859 25.736 21.947 1.00 0.00 O ATOM 401 CB CYS A 28 25.629 25.909 23.854 1.00 0.00 C ATOM 402 SG CYS A 28 26.544 27.479 23.806 1.00 0.00 S ATOM 0 H CYS A 28 24.205 23.934 24.373 1.00 0.00 H new ATOM 0 HA CYS A 28 23.902 26.738 24.793 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.024 25.311 24.675 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.839 25.365 22.933 1.00 0.00 H new ATOM 407 N ILE A 29 23.429 27.823 22.561 1.00 0.00 N ATOM 408 CA ILE A 29 22.599 28.559 21.596 1.00 0.00 C ATOM 409 C ILE A 29 22.935 28.211 20.122 1.00 0.00 C ATOM 410 O ILE A 29 24.119 28.146 19.774 1.00 0.00 O ATOM 411 CB ILE A 29 22.654 30.069 21.920 1.00 0.00 C ATOM 412 CG1 ILE A 29 21.609 30.855 21.103 1.00 0.00 C ATOM 413 CG2 ILE A 29 24.070 30.648 21.769 1.00 0.00 C ATOM 414 CD1 ILE A 29 21.398 32.292 21.605 1.00 0.00 C ATOM 0 H ILE A 29 24.035 28.436 23.106 1.00 0.00 H new ATOM 0 HA ILE A 29 21.563 28.239 21.703 1.00 0.00 H new ATOM 0 HB ILE A 29 22.393 30.183 22.972 1.00 0.00 H new ATOM 0 HG12 ILE A 29 21.922 30.885 20.059 1.00 0.00 H new ATOM 0 HG13 ILE A 29 20.658 30.323 21.136 1.00 0.00 H new ATOM 0 HG21 ILE A 29 24.056 31.711 22.008 1.00 0.00 H new ATOM 0 HG22 ILE A 29 24.748 30.133 22.449 1.00 0.00 H new ATOM 0 HG23 ILE A 29 24.412 30.511 20.743 1.00 0.00 H new ATOM 0 HD11 ILE A 29 20.650 32.788 20.986 1.00 0.00 H new ATOM 0 HD12 ILE A 29 21.055 32.269 22.639 1.00 0.00 H new ATOM 0 HD13 ILE A 29 22.339 32.840 21.546 1.00 0.00 H new ATOM 426 N PRO A 30 21.937 27.966 19.242 1.00 0.00 N ATOM 427 CA PRO A 30 22.170 27.662 17.829 1.00 0.00 C ATOM 428 C PRO A 30 22.798 28.824 17.045 1.00 0.00 C ATOM 429 O PRO A 30 22.295 29.954 17.054 1.00 0.00 O ATOM 430 CB PRO A 30 20.814 27.254 17.242 1.00 0.00 C ATOM 431 CG PRO A 30 20.035 26.762 18.457 1.00 0.00 C ATOM 432 CD PRO A 30 20.545 27.680 19.566 1.00 0.00 C ATOM 0 HA PRO A 30 22.901 26.858 17.746 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.316 28.095 16.759 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.921 26.472 16.490 1.00 0.00 H new ATOM 0 HG2 PRO A 30 18.958 26.856 18.315 1.00 0.00 H new ATOM 0 HG3 PRO A 30 20.238 25.713 18.672 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.959 28.598 19.613 1.00 0.00 H new ATOM 0 HD3 PRO A 30 20.462 27.198 20.540 1.00 0.00 H new ATOM 440 N ARG A 31 23.863 28.509 16.307 1.00 0.00 N ATOM 441 CA ARG A 31 24.744 29.428 15.560 1.00 0.00 C ATOM 442 C ARG A 31 25.295 28.801 14.277 1.00 0.00 C ATOM 443 O ARG A 31 26.038 29.470 13.521 1.00 0.00 O ATOM 444 CB ARG A 31 25.849 29.904 16.518 1.00 0.00 C ATOM 445 CG ARG A 31 26.674 28.764 17.150 1.00 0.00 C ATOM 446 CD ARG A 31 27.570 29.287 18.283 1.00 0.00 C ATOM 447 NE ARG A 31 28.583 30.239 17.805 1.00 0.00 N ATOM 448 CZ ARG A 31 29.680 29.950 17.137 1.00 0.00 C ATOM 449 NH1 ARG A 31 30.023 28.732 16.842 1.00 0.00 N ATOM 450 NH2 ARG A 31 30.463 30.904 16.744 1.00 0.00 N ATOM 451 OXT ARG A 31 24.930 27.638 13.987 1.00 0.00 O ATOM 0 H ARG A 31 24.160 27.539 16.204 1.00 0.00 H new ATOM 0 HA ARG A 31 24.171 30.288 15.214 1.00 0.00 H new ATOM 0 HB2 ARG A 31 26.523 30.567 15.976 1.00 0.00 H new ATOM 0 HB3 ARG A 31 25.394 30.493 17.315 1.00 0.00 H new ATOM 0 HG2 ARG A 31 26.003 27.998 17.538 1.00 0.00 H new ATOM 0 HG3 ARG A 31 27.290 28.290 16.385 1.00 0.00 H new ATOM 0 HD2 ARG A 31 26.950 29.770 19.039 1.00 0.00 H new ATOM 0 HD3 ARG A 31 28.066 28.446 18.767 1.00 0.00 H new ATOM 0 HE ARG A 31 28.419 31.224 18.012 1.00 0.00 H new ATOM 0 HH11 ARG A 31 29.432 27.952 17.130 1.00 0.00 H new ATOM 0 HH12 ARG A 31 30.883 28.556 16.322 1.00 0.00 H new ATOM 0 HH21 ARG A 31 30.229 31.875 16.952 1.00 0.00 H new ATOM 0 HH22 ARG A 31 31.314 30.685 16.226 1.00 0.00 H new TER 465 ARG A 31