USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 215 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 Set 1.1: A 21 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.199 K(o=0.2,f=-0.74) USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0667 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 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 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.131 USER MOD Single : A 19 GLN : amide:sc= 0.917 K(o=0.92,f=-0.69) USER MOD Single : A 24 LYS NZ :NH3+ -150:sc= 0.981 (180deg=-0.0656) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.646 13.095 37.585 1.00 0.00 N ATOM 2 CA GLY A 1 21.764 13.779 36.632 1.00 0.00 C ATOM 3 C GLY A 1 22.502 14.200 35.374 1.00 0.00 C ATOM 4 O GLY A 1 23.614 13.736 35.097 1.00 0.00 O ATOM 0 H1 GLY A 1 22.244 12.166 37.825 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.585 12.966 37.158 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.734 13.667 38.449 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.939 13.119 36.364 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.328 14.658 37.108 1.00 0.00 H new ATOM 10 N SER A 2 21.879 15.084 34.599 1.00 0.00 N ATOM 11 CA SER A 2 22.374 15.590 33.308 1.00 0.00 C ATOM 12 C SER A 2 23.533 16.592 33.439 1.00 0.00 C ATOM 13 O SER A 2 23.794 17.128 34.522 1.00 0.00 O ATOM 14 CB SER A 2 21.222 16.249 32.554 1.00 0.00 C ATOM 15 OG SER A 2 20.127 15.357 32.440 1.00 0.00 O ATOM 0 H SER A 2 20.979 15.488 34.858 1.00 0.00 H new ATOM 0 HA SER A 2 22.766 14.730 32.764 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.909 17.153 33.076 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.556 16.553 31.562 1.00 0.00 H new ATOM 0 HG SER A 2 19.397 15.796 31.956 1.00 0.00 H new ATOM 21 N GLY A 3 24.220 16.876 32.332 1.00 0.00 N ATOM 22 CA GLY A 3 25.293 17.868 32.263 1.00 0.00 C ATOM 23 C GLY A 3 24.801 19.305 32.058 1.00 0.00 C ATOM 24 O GLY A 3 23.760 19.537 31.437 1.00 0.00 O ATOM 0 H GLY A 3 24.042 16.413 31.440 1.00 0.00 H new ATOM 0 HA2 GLY A 3 25.876 17.822 33.183 1.00 0.00 H new ATOM 0 HA3 GLY A 3 25.965 17.605 31.446 1.00 0.00 H new ATOM 28 N CYS A 4 25.591 20.268 32.547 1.00 0.00 N ATOM 29 CA CYS A 4 25.336 21.713 32.437 1.00 0.00 C ATOM 30 C CYS A 4 26.441 22.486 31.685 1.00 0.00 C ATOM 31 O CYS A 4 26.573 23.707 31.814 1.00 0.00 O ATOM 32 CB CYS A 4 25.050 22.286 33.836 1.00 0.00 C ATOM 33 SG CYS A 4 23.656 21.548 34.737 1.00 0.00 S ATOM 0 H CYS A 4 26.455 20.058 33.047 1.00 0.00 H new ATOM 0 HA CYS A 4 24.453 21.850 31.813 1.00 0.00 H new ATOM 0 HB2 CYS A 4 25.948 22.172 34.443 1.00 0.00 H new ATOM 0 HB3 CYS A 4 24.866 23.356 33.737 1.00 0.00 H new ATOM 38 N MET A 5 27.241 21.773 30.896 1.00 0.00 N ATOM 39 CA MET A 5 28.415 22.281 30.176 1.00 0.00 C ATOM 40 C MET A 5 28.136 22.471 28.675 1.00 0.00 C ATOM 41 O MET A 5 27.256 21.788 28.141 1.00 0.00 O ATOM 42 CB MET A 5 29.597 21.329 30.421 1.00 0.00 C ATOM 43 CG MET A 5 30.090 21.425 31.868 1.00 0.00 C ATOM 44 SD MET A 5 30.826 23.029 32.288 1.00 0.00 S ATOM 45 CE MET A 5 31.057 22.785 34.066 1.00 0.00 C ATOM 0 H MET A 5 27.085 20.779 30.731 1.00 0.00 H new ATOM 0 HA MET A 5 28.665 23.271 30.559 1.00 0.00 H new ATOM 0 HB2 MET A 5 29.294 20.305 30.204 1.00 0.00 H new ATOM 0 HB3 MET A 5 30.412 21.572 29.739 1.00 0.00 H new ATOM 0 HG2 MET A 5 29.254 21.233 32.540 1.00 0.00 H new ATOM 0 HG3 MET A 5 30.827 20.641 32.043 1.00 0.00 H new ATOM 0 HE1 MET A 5 31.504 23.679 34.501 1.00 0.00 H new ATOM 0 HE2 MET A 5 30.092 22.597 34.536 1.00 0.00 H new ATOM 0 HE3 MET A 5 31.714 21.932 34.234 1.00 0.00 H new ATOM 55 N PRO A 6 28.862 23.349 27.955 1.00 0.00 N ATOM 56 CA PRO A 6 28.483 23.754 26.594 1.00 0.00 C ATOM 57 C PRO A 6 28.423 22.612 25.566 1.00 0.00 C ATOM 58 O PRO A 6 27.544 22.616 24.702 1.00 0.00 O ATOM 59 CB PRO A 6 29.491 24.832 26.179 1.00 0.00 C ATOM 60 CG PRO A 6 30.049 25.368 27.496 1.00 0.00 C ATOM 61 CD PRO A 6 29.975 24.163 28.430 1.00 0.00 C ATOM 0 HA PRO A 6 27.457 24.123 26.609 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.281 24.416 25.554 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.011 25.622 25.602 1.00 0.00 H new ATOM 0 HG2 PRO A 6 31.072 25.726 27.382 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.459 26.204 27.872 1.00 0.00 H new ATOM 0 HD2 PRO A 6 30.907 23.598 28.411 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.815 24.479 29.461 1.00 0.00 H new ATOM 69 N GLU A 7 29.297 21.605 25.679 1.00 0.00 N ATOM 70 CA GLU A 7 29.287 20.389 24.876 1.00 0.00 C ATOM 71 C GLU A 7 28.139 19.412 25.212 1.00 0.00 C ATOM 72 O GLU A 7 27.751 18.611 24.358 1.00 0.00 O ATOM 73 CB GLU A 7 30.659 19.718 25.030 1.00 0.00 C ATOM 74 CG GLU A 7 31.063 19.267 26.450 1.00 0.00 C ATOM 75 CD GLU A 7 31.993 20.249 27.169 1.00 0.00 C ATOM 76 OE1 GLU A 7 31.802 21.479 27.027 1.00 0.00 O ATOM 77 OE2 GLU A 7 32.927 19.804 27.875 1.00 0.00 O ATOM 0 H GLU A 7 30.057 21.621 26.359 1.00 0.00 H new ATOM 0 HA GLU A 7 29.099 20.670 23.840 1.00 0.00 H new ATOM 0 HB2 GLU A 7 30.685 18.845 24.377 1.00 0.00 H new ATOM 0 HB3 GLU A 7 31.418 20.411 24.666 1.00 0.00 H new ATOM 0 HG2 GLU A 7 30.162 19.130 27.048 1.00 0.00 H new ATOM 0 HG3 GLU A 7 31.554 18.296 26.387 1.00 0.00 H new ATOM 84 N TYR A 8 27.558 19.501 26.414 1.00 0.00 N ATOM 85 CA TYR A 8 26.322 18.800 26.765 1.00 0.00 C ATOM 86 C TYR A 8 25.110 19.568 26.212 1.00 0.00 C ATOM 87 O TYR A 8 24.245 18.978 25.563 1.00 0.00 O ATOM 88 CB TYR A 8 26.237 18.587 28.289 1.00 0.00 C ATOM 89 CG TYR A 8 25.220 17.532 28.701 1.00 0.00 C ATOM 90 CD1 TYR A 8 23.846 17.830 28.709 1.00 0.00 C ATOM 91 CD2 TYR A 8 25.644 16.237 29.061 1.00 0.00 C ATOM 92 CE1 TYR A 8 22.901 16.836 29.019 1.00 0.00 C ATOM 93 CE2 TYR A 8 24.701 15.237 29.364 1.00 0.00 C ATOM 94 CZ TYR A 8 23.322 15.523 29.315 1.00 0.00 C ATOM 95 OH TYR A 8 22.413 14.539 29.546 1.00 0.00 O ATOM 0 H TYR A 8 27.937 20.066 27.174 1.00 0.00 H new ATOM 0 HA TYR A 8 26.321 17.811 26.307 1.00 0.00 H new ATOM 0 HB2 TYR A 8 27.219 18.298 28.662 1.00 0.00 H new ATOM 0 HB3 TYR A 8 25.980 19.533 28.766 1.00 0.00 H new ATOM 0 HD1 TYR A 8 23.514 18.831 28.475 1.00 0.00 H new ATOM 0 HD2 TYR A 8 26.699 16.011 29.105 1.00 0.00 H new ATOM 0 HE1 TYR A 8 21.849 17.079 29.030 1.00 0.00 H new ATOM 0 HE2 TYR A 8 25.036 14.247 29.635 1.00 0.00 H new ATOM 0 HH TYR A 8 22.881 13.699 29.733 1.00 0.00 H new ATOM 105 N CYS A 9 25.082 20.895 26.393 1.00 0.00 N ATOM 106 CA CYS A 9 24.013 21.763 25.902 1.00 0.00 C ATOM 107 C CYS A 9 23.825 21.638 24.379 1.00 0.00 C ATOM 108 O CYS A 9 22.720 21.359 23.917 1.00 0.00 O ATOM 109 CB CYS A 9 24.317 23.218 26.290 1.00 0.00 C ATOM 110 SG CYS A 9 24.511 23.585 28.054 1.00 0.00 S ATOM 0 H CYS A 9 25.814 21.400 26.893 1.00 0.00 H new ATOM 0 HA CYS A 9 23.078 21.448 26.366 1.00 0.00 H new ATOM 0 HB2 CYS A 9 25.232 23.519 25.780 1.00 0.00 H new ATOM 0 HB3 CYS A 9 23.515 23.845 25.901 1.00 0.00 H new ATOM 115 N ALA A 10 24.898 21.782 23.594 1.00 0.00 N ATOM 116 CA ALA A 10 24.831 21.647 22.139 1.00 0.00 C ATOM 117 C ALA A 10 24.823 20.189 21.649 1.00 0.00 C ATOM 118 O ALA A 10 24.320 19.920 20.558 1.00 0.00 O ATOM 119 CB ALA A 10 25.964 22.472 21.529 1.00 0.00 C ATOM 0 H ALA A 10 25.831 21.994 23.948 1.00 0.00 H new ATOM 0 HA ALA A 10 23.871 22.035 21.799 1.00 0.00 H new ATOM 0 HB1 ALA A 10 25.933 22.386 20.443 1.00 0.00 H new ATOM 0 HB2 ALA A 10 25.847 23.518 21.813 1.00 0.00 H new ATOM 0 HB3 ALA A 10 26.922 22.102 21.895 1.00 0.00 H new ATOM 125 N GLY A 11 25.295 19.240 22.467 1.00 0.00 N ATOM 126 CA GLY A 11 25.186 17.805 22.190 1.00 0.00 C ATOM 127 C GLY A 11 23.760 17.252 22.323 1.00 0.00 C ATOM 128 O GLY A 11 23.456 16.234 21.702 1.00 0.00 O ATOM 0 H GLY A 11 25.767 19.450 23.347 1.00 0.00 H new ATOM 0 HA2 GLY A 11 25.547 17.611 21.180 1.00 0.00 H new ATOM 0 HA3 GLY A 11 25.841 17.263 22.872 1.00 0.00 H new ATOM 132 N GLN A 12 22.879 17.914 23.086 1.00 0.00 N ATOM 133 CA GLN A 12 21.506 17.458 23.362 1.00 0.00 C ATOM 134 C GLN A 12 20.400 18.389 22.817 1.00 0.00 C ATOM 135 O GLN A 12 19.226 18.008 22.833 1.00 0.00 O ATOM 136 CB GLN A 12 21.352 17.273 24.883 1.00 0.00 C ATOM 137 CG GLN A 12 22.267 16.188 25.480 1.00 0.00 C ATOM 138 CD GLN A 12 21.806 14.773 25.153 1.00 0.00 C ATOM 139 OE1 GLN A 12 22.260 14.151 24.197 1.00 0.00 O ATOM 140 NE2 GLN A 12 20.903 14.223 25.936 1.00 0.00 N ATOM 0 H GLN A 12 23.104 18.800 23.539 1.00 0.00 H new ATOM 0 HA GLN A 12 21.368 16.517 22.830 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.562 18.222 25.377 1.00 0.00 H new ATOM 0 HB3 GLN A 12 20.315 17.021 25.104 1.00 0.00 H new ATOM 0 HG2 GLN A 12 23.281 16.329 25.105 1.00 0.00 H new ATOM 0 HG3 GLN A 12 22.307 16.310 26.562 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.530 14.745 26.729 1.00 0.00 H new ATOM 0 HE22 GLN A 12 20.576 13.275 25.750 1.00 0.00 H new ATOM 149 N CYS A 13 20.730 19.601 22.351 1.00 0.00 N ATOM 150 CA CYS A 13 19.765 20.629 21.936 1.00 0.00 C ATOM 151 C CYS A 13 20.223 21.333 20.646 1.00 0.00 C ATOM 152 O CYS A 13 21.385 21.715 20.531 1.00 0.00 O ATOM 153 CB CYS A 13 19.589 21.637 23.082 1.00 0.00 C ATOM 154 SG CYS A 13 19.186 20.894 24.691 1.00 0.00 S ATOM 0 H CYS A 13 21.699 19.902 22.250 1.00 0.00 H new ATOM 0 HA CYS A 13 18.807 20.157 21.719 1.00 0.00 H new ATOM 0 HB2 CYS A 13 20.508 22.215 23.184 1.00 0.00 H new ATOM 0 HB3 CYS A 13 18.799 22.338 22.813 1.00 0.00 H new ATOM 159 N ARG A 14 19.317 21.528 19.679 1.00 0.00 N ATOM 160 CA ARG A 14 19.606 22.076 18.337 1.00 0.00 C ATOM 161 C ARG A 14 19.254 23.563 18.222 1.00 0.00 C ATOM 162 O ARG A 14 18.398 24.058 18.961 1.00 0.00 O ATOM 163 CB ARG A 14 18.885 21.253 17.245 1.00 0.00 C ATOM 164 CG ARG A 14 19.001 19.721 17.362 1.00 0.00 C ATOM 165 CD ARG A 14 20.433 19.190 17.469 1.00 0.00 C ATOM 166 NE ARG A 14 20.430 17.739 17.716 1.00 0.00 N ATOM 167 CZ ARG A 14 21.464 16.990 18.038 1.00 0.00 C ATOM 168 NH1 ARG A 14 22.677 17.447 18.119 1.00 0.00 N ATOM 169 NH2 ARG A 14 21.324 15.729 18.293 1.00 0.00 N ATOM 0 H ARG A 14 18.330 21.303 19.808 1.00 0.00 H new ATOM 0 HA ARG A 14 20.682 21.995 18.184 1.00 0.00 H new ATOM 0 HB2 ARG A 14 17.828 21.519 17.257 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.278 21.553 16.274 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.441 19.395 18.239 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.525 19.268 16.493 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.977 19.407 16.549 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.957 19.701 18.277 1.00 0.00 H new ATOM 0 HE ARG A 14 19.532 17.263 17.628 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.865 18.431 17.929 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.442 16.822 18.373 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.400 15.299 18.246 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.137 15.165 18.541 1.00 0.00 H new ATOM 183 N GLY A 15 19.892 24.255 17.283 1.00 0.00 N ATOM 184 CA GLY A 15 19.799 25.709 17.089 1.00 0.00 C ATOM 185 C GLY A 15 20.755 26.479 18.007 1.00 0.00 C ATOM 186 O GLY A 15 21.779 25.932 18.418 1.00 0.00 O ATOM 0 H GLY A 15 20.512 23.807 16.608 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.023 25.950 16.050 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.776 26.034 17.278 1.00 0.00 H new ATOM 190 N LYS A 16 20.436 27.734 18.358 1.00 0.00 N ATOM 191 CA LYS A 16 21.293 28.585 19.207 1.00 0.00 C ATOM 192 C LYS A 16 20.573 29.153 20.430 1.00 0.00 C ATOM 193 O LYS A 16 21.184 29.226 21.492 1.00 0.00 O ATOM 194 CB LYS A 16 21.926 29.691 18.337 1.00 0.00 C ATOM 195 CG LYS A 16 23.275 30.237 18.846 1.00 0.00 C ATOM 196 CD LYS A 16 24.392 29.179 18.843 1.00 0.00 C ATOM 197 CE LYS A 16 25.772 29.827 19.020 1.00 0.00 C ATOM 198 NZ LYS A 16 26.826 28.792 19.143 1.00 0.00 N ATOM 0 H LYS A 16 19.574 28.192 18.061 1.00 0.00 H new ATOM 0 HA LYS A 16 22.080 27.956 19.623 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.067 29.301 17.329 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.222 30.520 18.263 1.00 0.00 H new ATOM 0 HG2 LYS A 16 23.578 31.079 18.223 1.00 0.00 H new ATOM 0 HG3 LYS A 16 23.147 30.619 19.859 1.00 0.00 H new ATOM 0 HD2 LYS A 16 24.219 28.462 19.645 1.00 0.00 H new ATOM 0 HD3 LYS A 16 24.366 28.622 17.906 1.00 0.00 H new ATOM 0 HE2 LYS A 16 25.988 30.473 18.169 1.00 0.00 H new ATOM 0 HE3 LYS A 16 25.771 30.459 19.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.751 29.251 19.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 26.629 28.192 19.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 26.838 28.205 18.284 1.00 0.00 H new ATOM 212 N VAL A 17 19.270 29.444 20.342 1.00 0.00 N ATOM 213 CA VAL A 17 18.456 29.899 21.486 1.00 0.00 C ATOM 214 C VAL A 17 18.335 28.780 22.524 1.00 0.00 C ATOM 215 O VAL A 17 18.524 29.015 23.720 1.00 0.00 O ATOM 216 CB VAL A 17 17.067 30.360 20.993 1.00 0.00 C ATOM 217 CG1 VAL A 17 16.028 30.497 22.111 1.00 0.00 C ATOM 218 CG2 VAL A 17 17.168 31.711 20.274 1.00 0.00 C ATOM 0 H VAL A 17 18.743 29.371 19.472 1.00 0.00 H new ATOM 0 HA VAL A 17 18.945 30.748 21.963 1.00 0.00 H new ATOM 0 HB VAL A 17 16.731 29.575 20.315 1.00 0.00 H new ATOM 0 HG11 VAL A 17 15.079 30.824 21.687 1.00 0.00 H new ATOM 0 HG12 VAL A 17 15.893 29.533 22.602 1.00 0.00 H new ATOM 0 HG13 VAL A 17 16.372 31.231 22.840 1.00 0.00 H new ATOM 0 HG21 VAL A 17 16.179 32.017 19.935 1.00 0.00 H new ATOM 0 HG22 VAL A 17 17.564 32.460 20.960 1.00 0.00 H new ATOM 0 HG23 VAL A 17 17.833 31.617 19.415 1.00 0.00 H new ATOM 228 N SER A 18 18.078 27.558 22.054 1.00 0.00 N ATOM 229 CA SER A 18 17.969 26.345 22.868 1.00 0.00 C ATOM 230 C SER A 18 19.283 26.049 23.600 1.00 0.00 C ATOM 231 O SER A 18 19.281 25.844 24.815 1.00 0.00 O ATOM 232 CB SER A 18 17.557 25.200 21.936 1.00 0.00 C ATOM 233 OG SER A 18 16.924 24.121 22.589 1.00 0.00 O ATOM 0 H SER A 18 17.935 27.379 21.060 1.00 0.00 H new ATOM 0 HA SER A 18 17.217 26.472 23.647 1.00 0.00 H new ATOM 0 HB2 SER A 18 16.885 25.592 21.172 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.443 24.829 21.421 1.00 0.00 H new ATOM 0 HG SER A 18 16.690 23.433 21.932 1.00 0.00 H new ATOM 239 N GLN A 19 20.417 26.137 22.890 1.00 0.00 N ATOM 240 CA GLN A 19 21.757 25.972 23.448 1.00 0.00 C ATOM 241 C GLN A 19 22.128 27.067 24.463 1.00 0.00 C ATOM 242 O GLN A 19 22.504 26.745 25.588 1.00 0.00 O ATOM 243 CB GLN A 19 22.780 25.935 22.319 1.00 0.00 C ATOM 244 CG GLN A 19 22.460 24.763 21.389 1.00 0.00 C ATOM 245 CD GLN A 19 23.545 24.524 20.374 1.00 0.00 C ATOM 246 OE1 GLN A 19 24.516 25.258 20.223 1.00 0.00 O ATOM 247 NE2 GLN A 19 23.388 23.453 19.652 1.00 0.00 N ATOM 0 H GLN A 19 20.422 26.330 21.888 1.00 0.00 H new ATOM 0 HA GLN A 19 21.763 25.029 23.994 1.00 0.00 H new ATOM 0 HB2 GLN A 19 22.760 26.872 21.763 1.00 0.00 H new ATOM 0 HB3 GLN A 19 23.785 25.828 22.726 1.00 0.00 H new ATOM 0 HG2 GLN A 19 22.316 23.860 21.983 1.00 0.00 H new ATOM 0 HG3 GLN A 19 21.520 24.958 20.873 1.00 0.00 H new ATOM 0 HE21 GLN A 19 22.573 22.857 19.795 1.00 0.00 H new ATOM 0 HE22 GLN A 19 24.080 23.210 18.943 1.00 0.00 H new ATOM 256 N ASP A 20 21.992 28.353 24.103 1.00 0.00 N ATOM 257 CA ASP A 20 22.417 29.468 24.973 1.00 0.00 C ATOM 258 C ASP A 20 21.624 29.542 26.286 1.00 0.00 C ATOM 259 O ASP A 20 22.124 30.028 27.305 1.00 0.00 O ATOM 260 CB ASP A 20 22.320 30.808 24.233 1.00 0.00 C ATOM 261 CG ASP A 20 23.004 31.913 25.046 1.00 0.00 C ATOM 262 OD1 ASP A 20 24.250 32.001 24.982 1.00 0.00 O ATOM 263 OD2 ASP A 20 22.319 32.683 25.764 1.00 0.00 O ATOM 0 H ASP A 20 21.590 28.650 23.214 1.00 0.00 H new ATOM 0 HA ASP A 20 23.457 29.268 25.233 1.00 0.00 H new ATOM 0 HB2 ASP A 20 22.789 30.725 23.252 1.00 0.00 H new ATOM 0 HB3 ASP A 20 21.274 31.064 24.066 1.00 0.00 H new ATOM 268 N TYR A 21 20.404 29.004 26.298 1.00 0.00 N ATOM 269 CA TYR A 21 19.596 28.924 27.510 1.00 0.00 C ATOM 270 C TYR A 21 20.229 27.982 28.553 1.00 0.00 C ATOM 271 O TYR A 21 20.259 28.300 29.745 1.00 0.00 O ATOM 272 CB TYR A 21 18.171 28.519 27.131 1.00 0.00 C ATOM 273 CG TYR A 21 17.139 28.899 28.173 1.00 0.00 C ATOM 274 CD1 TYR A 21 16.892 28.076 29.285 1.00 0.00 C ATOM 275 CD2 TYR A 21 16.394 30.081 28.008 1.00 0.00 C ATOM 276 CE1 TYR A 21 15.947 28.452 30.256 1.00 0.00 C ATOM 277 CE2 TYR A 21 15.470 30.482 28.992 1.00 0.00 C ATOM 278 CZ TYR A 21 15.257 29.675 30.130 1.00 0.00 C ATOM 279 OH TYR A 21 14.405 30.073 31.108 1.00 0.00 O ATOM 0 H TYR A 21 19.952 28.614 25.471 1.00 0.00 H new ATOM 0 HA TYR A 21 19.557 29.902 27.989 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.908 28.988 26.183 1.00 0.00 H new ATOM 0 HB3 TYR A 21 18.137 27.441 26.974 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.432 27.147 29.395 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.531 30.684 27.122 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.750 27.804 31.098 1.00 0.00 H new ATOM 0 HE2 TYR A 21 14.924 31.407 28.876 1.00 0.00 H new ATOM 0 HH TYR A 21 14.012 30.938 30.867 1.00 0.00 H new ATOM 289 N CYS A 22 20.843 26.888 28.091 1.00 0.00 N ATOM 290 CA CYS A 22 21.547 25.918 28.927 1.00 0.00 C ATOM 291 C CYS A 22 22.865 26.484 29.481 1.00 0.00 C ATOM 292 O CYS A 22 23.241 26.168 30.611 1.00 0.00 O ATOM 293 CB CYS A 22 21.717 24.649 28.085 1.00 0.00 C ATOM 294 SG CYS A 22 22.652 23.279 28.801 1.00 0.00 S ATOM 0 H CYS A 22 20.863 26.649 27.100 1.00 0.00 H new ATOM 0 HA CYS A 22 20.975 25.678 29.823 1.00 0.00 H new ATOM 0 HB2 CYS A 22 20.723 24.280 27.832 1.00 0.00 H new ATOM 0 HB3 CYS A 22 22.200 24.931 27.149 1.00 0.00 H new ATOM 299 N LEU A 23 23.500 27.424 28.768 1.00 0.00 N ATOM 300 CA LEU A 23 24.746 28.082 29.203 1.00 0.00 C ATOM 301 C LEU A 23 24.581 28.979 30.449 1.00 0.00 C ATOM 302 O LEU A 23 25.587 29.322 31.074 1.00 0.00 O ATOM 303 CB LEU A 23 25.358 28.892 28.041 1.00 0.00 C ATOM 304 CG LEU A 23 25.623 28.089 26.759 1.00 0.00 C ATOM 305 CD1 LEU A 23 26.274 28.980 25.701 1.00 0.00 C ATOM 306 CD2 LEU A 23 26.542 26.885 26.974 1.00 0.00 C ATOM 0 H LEU A 23 23.162 27.754 27.864 1.00 0.00 H new ATOM 0 HA LEU A 23 25.422 27.279 29.497 1.00 0.00 H new ATOM 0 HB2 LEU A 23 24.689 29.719 27.802 1.00 0.00 H new ATOM 0 HB3 LEU A 23 26.298 29.330 28.378 1.00 0.00 H new ATOM 0 HG LEU A 23 24.648 27.725 26.436 1.00 0.00 H new ATOM 0 HD11 LEU A 23 26.456 28.398 24.797 1.00 0.00 H new ATOM 0 HD12 LEU A 23 25.610 29.813 25.468 1.00 0.00 H new ATOM 0 HD13 LEU A 23 27.220 29.365 26.082 1.00 0.00 H new ATOM 0 HD21 LEU A 23 26.686 26.364 26.028 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.506 27.226 27.351 1.00 0.00 H new ATOM 0 HD23 LEU A 23 26.089 26.206 27.697 1.00 0.00 H new ATOM 318 N LYS A 24 23.341 29.347 30.810 1.00 0.00 N ATOM 319 CA LYS A 24 23.010 30.105 32.039 1.00 0.00 C ATOM 320 C LYS A 24 21.986 29.463 32.998 1.00 0.00 C ATOM 321 O LYS A 24 21.832 29.959 34.119 1.00 0.00 O ATOM 322 CB LYS A 24 22.568 31.534 31.673 1.00 0.00 C ATOM 323 CG LYS A 24 23.684 32.382 31.038 1.00 0.00 C ATOM 324 CD LYS A 24 23.643 32.495 29.507 1.00 0.00 C ATOM 325 CE LYS A 24 22.450 33.319 29.002 1.00 0.00 C ATOM 326 NZ LYS A 24 21.319 32.480 28.547 1.00 0.00 N ATOM 0 H LYS A 24 22.520 29.124 30.247 1.00 0.00 H new ATOM 0 HA LYS A 24 23.939 30.105 32.609 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.727 31.479 30.982 1.00 0.00 H new ATOM 0 HB3 LYS A 24 22.209 32.036 32.572 1.00 0.00 H new ATOM 0 HG2 LYS A 24 23.637 33.386 31.460 1.00 0.00 H new ATOM 0 HG3 LYS A 24 24.646 31.959 31.327 1.00 0.00 H new ATOM 0 HD2 LYS A 24 24.568 32.952 29.156 1.00 0.00 H new ATOM 0 HD3 LYS A 24 23.597 31.495 29.075 1.00 0.00 H new ATOM 0 HE2 LYS A 24 22.108 33.979 29.799 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.777 33.955 28.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.800 32.976 27.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.682 31.577 28.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.679 32.297 29.346 1.00 0.00 H new ATOM 340 N ASN A 25 21.273 28.413 32.573 1.00 0.00 N ATOM 341 CA ASN A 25 20.153 27.834 33.331 1.00 0.00 C ATOM 342 C ASN A 25 20.047 26.288 33.242 1.00 0.00 C ATOM 343 O ASN A 25 19.081 25.707 33.739 1.00 0.00 O ATOM 344 CB ASN A 25 18.869 28.547 32.851 1.00 0.00 C ATOM 345 CG ASN A 25 17.738 28.609 33.873 1.00 0.00 C ATOM 346 OD1 ASN A 25 17.849 28.228 35.037 1.00 0.00 O ATOM 347 ND2 ASN A 25 16.603 29.121 33.471 1.00 0.00 N ATOM 0 H ASN A 25 21.456 27.938 31.689 1.00 0.00 H new ATOM 0 HA ASN A 25 20.319 28.004 34.395 1.00 0.00 H new ATOM 0 HB2 ASN A 25 19.126 29.564 32.556 1.00 0.00 H new ATOM 0 HB3 ASN A 25 18.503 28.039 31.959 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.821 29.201 34.121 1.00 0.00 H new ATOM 0 HD22 ASN A 25 16.500 29.440 32.508 1.00 0.00 H new ATOM 354 N CYS A 26 21.004 25.615 32.586 1.00 0.00 N ATOM 355 CA CYS A 26 21.137 24.161 32.351 1.00 0.00 C ATOM 356 C CYS A 26 19.986 23.433 31.607 1.00 0.00 C ATOM 357 O CYS A 26 20.231 22.411 30.963 1.00 0.00 O ATOM 358 CB CYS A 26 21.530 23.474 33.663 1.00 0.00 C ATOM 359 SG CYS A 26 22.070 21.750 33.473 1.00 0.00 S ATOM 0 H CYS A 26 21.783 26.121 32.164 1.00 0.00 H new ATOM 0 HA CYS A 26 21.932 24.070 31.611 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.332 24.044 34.132 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.679 23.503 34.343 1.00 0.00 H new ATOM 364 N ARG A 27 18.761 23.974 31.594 1.00 0.00 N ATOM 365 CA ARG A 27 17.681 23.557 30.684 1.00 0.00 C ATOM 366 C ARG A 27 17.918 24.136 29.294 1.00 0.00 C ATOM 367 O ARG A 27 18.577 25.160 29.144 1.00 0.00 O ATOM 368 CB ARG A 27 16.290 23.994 31.189 1.00 0.00 C ATOM 369 CG ARG A 27 16.030 23.716 32.677 1.00 0.00 C ATOM 370 CD ARG A 27 14.537 23.656 33.041 1.00 0.00 C ATOM 371 NE ARG A 27 13.757 24.793 32.519 1.00 0.00 N ATOM 372 CZ ARG A 27 13.683 26.017 33.000 1.00 0.00 C ATOM 373 NH1 ARG A 27 14.245 26.383 34.116 1.00 0.00 N ATOM 374 NH2 ARG A 27 13.018 26.914 32.341 1.00 0.00 N ATOM 0 H ARG A 27 18.486 24.726 32.225 1.00 0.00 H new ATOM 0 HA ARG A 27 17.695 22.468 30.646 1.00 0.00 H new ATOM 0 HB2 ARG A 27 16.172 25.062 31.007 1.00 0.00 H new ATOM 0 HB3 ARG A 27 15.528 23.484 30.600 1.00 0.00 H new ATOM 0 HG2 ARG A 27 16.500 22.771 32.949 1.00 0.00 H new ATOM 0 HG3 ARG A 27 16.509 24.493 33.272 1.00 0.00 H new ATOM 0 HD2 ARG A 27 14.114 22.728 32.655 1.00 0.00 H new ATOM 0 HD3 ARG A 27 14.437 23.625 34.126 1.00 0.00 H new ATOM 0 HE ARG A 27 13.206 24.609 31.681 1.00 0.00 H new ATOM 0 HH11 ARG A 27 14.776 25.707 34.665 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.155 27.346 34.441 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.561 26.667 31.463 1.00 0.00 H new ATOM 0 HH22 ARG A 27 12.952 27.866 32.701 1.00 0.00 H new ATOM 388 N CYS A 28 17.287 23.556 28.288 1.00 0.00 N ATOM 389 CA CYS A 28 17.186 24.138 26.954 1.00 0.00 C ATOM 390 C CYS A 28 15.802 24.766 26.741 1.00 0.00 C ATOM 391 O CYS A 28 14.819 24.057 26.537 1.00 0.00 O ATOM 392 CB CYS A 28 17.527 23.088 25.905 1.00 0.00 C ATOM 393 SG CYS A 28 19.218 22.444 26.004 1.00 0.00 S ATOM 0 H CYS A 28 16.822 22.652 28.373 1.00 0.00 H new ATOM 0 HA CYS A 28 17.910 24.946 26.851 1.00 0.00 H new ATOM 0 HB2 CYS A 28 16.829 22.256 26.002 1.00 0.00 H new ATOM 0 HB3 CYS A 28 17.374 23.519 24.916 1.00 0.00 H new ATOM 398 N ILE A 29 15.772 26.102 26.811 1.00 0.00 N ATOM 399 CA ILE A 29 14.706 27.107 26.566 1.00 0.00 C ATOM 400 C ILE A 29 13.319 26.922 27.227 1.00 0.00 C ATOM 401 O ILE A 29 12.638 27.918 27.487 1.00 0.00 O ATOM 402 CB ILE A 29 14.710 27.544 25.073 1.00 0.00 C ATOM 403 CG1 ILE A 29 13.749 28.693 24.696 1.00 0.00 C ATOM 404 CG2 ILE A 29 14.463 26.387 24.102 1.00 0.00 C ATOM 405 CD1 ILE A 29 14.118 30.041 25.324 1.00 0.00 C ATOM 0 H ILE A 29 16.627 26.587 27.083 1.00 0.00 H new ATOM 0 HA ILE A 29 14.998 27.962 27.176 1.00 0.00 H new ATOM 0 HB ILE A 29 15.727 27.923 24.968 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.734 28.800 23.611 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.738 28.424 25.004 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.479 26.761 23.078 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.243 25.636 24.226 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.491 25.939 24.310 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.397 30.797 25.013 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.104 29.952 26.410 1.00 0.00 H new ATOM 0 HD13 ILE A 29 15.115 30.334 24.996 1.00 0.00 H new ATOM 417 N ARG A 30 12.907 25.707 27.596 1.00 0.00 N ATOM 418 CA ARG A 30 11.582 25.381 28.161 1.00 0.00 C ATOM 419 C ARG A 30 11.589 25.319 29.689 1.00 0.00 C ATOM 420 O ARG A 30 12.120 24.342 30.260 1.00 0.00 O ATOM 421 CB ARG A 30 11.042 24.077 27.534 1.00 0.00 C ATOM 422 CG ARG A 30 11.219 23.889 26.018 1.00 0.00 C ATOM 423 CD ARG A 30 10.527 24.958 25.165 1.00 0.00 C ATOM 424 NE ARG A 30 10.809 24.760 23.736 1.00 0.00 N ATOM 425 CZ ARG A 30 10.240 25.374 22.722 1.00 0.00 C ATOM 426 NH1 ARG A 30 9.332 26.295 22.844 1.00 0.00 N ATOM 427 NH2 ARG A 30 10.609 25.098 21.515 1.00 0.00 N ATOM 428 OXT ARG A 30 11.061 26.240 30.348 1.00 0.00 O ATOM 0 H ARG A 30 13.506 24.886 27.509 1.00 0.00 H new ATOM 0 HA ARG A 30 10.905 26.195 27.903 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.525 23.238 28.035 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.977 24.012 27.758 1.00 0.00 H new ATOM 0 HG2 ARG A 30 12.284 23.889 25.786 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.831 22.910 25.737 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.451 24.922 25.335 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.866 25.948 25.472 1.00 0.00 H new ATOM 0 HE ARG A 30 11.525 24.071 23.506 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.019 26.583 23.771 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.932 26.730 22.013 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.340 24.406 21.351 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.170 25.573 20.726 1.00 0.00 H new TER 442 ARG A 30