USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 123 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 7 THR OG1 : rot 180:sc=-0.00563 USER MOD Single : A 10 SER OG : rot 24:sc= 0.00095! USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -166:sc= -5.88! (180deg=-6.01!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 7 0.815 -11.350 2.880 1.00 0.00 N ATOM 2 CA THR A 7 0.894 -10.272 1.855 1.00 0.00 C ATOM 3 C THR A 7 0.121 -9.049 2.250 1.00 0.00 C ATOM 4 O THR A 7 -0.396 -8.915 3.359 1.00 0.00 O ATOM 5 CB THR A 7 0.366 -10.789 0.508 1.00 0.00 C ATOM 6 OG1 THR A 7 0.690 -9.882 -0.530 1.00 0.00 O ATOM 7 CG2 THR A 7 -1.136 -10.998 0.467 1.00 0.00 C ATOM 0 HA THR A 7 1.943 -9.990 1.769 1.00 0.00 H new ATOM 0 HB THR A 7 0.848 -11.757 0.373 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.349 -10.225 -1.382 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.426 -11.364 -0.518 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.423 -11.728 1.224 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.640 -10.052 0.666 1.00 0.00 H new ATOM 15 N CYS A 8 0.048 -8.179 1.286 1.00 0.00 N ATOM 16 CA CYS A 8 -0.650 -6.942 1.391 1.00 0.00 C ATOM 17 C CYS A 8 -2.088 -7.217 1.023 1.00 0.00 C ATOM 18 O CYS A 8 -2.351 -8.151 0.264 1.00 0.00 O ATOM 19 CB CYS A 8 -0.029 -5.955 0.437 1.00 0.00 C ATOM 20 SG CYS A 8 1.795 -5.913 0.422 1.00 0.00 S ATOM 0 H CYS A 8 0.489 -8.320 0.377 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.597 -6.524 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.378 -6.182 -0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.395 -4.959 0.684 1.00 0.00 H new ATOM 25 N PRO A 9 -3.056 -6.495 1.582 1.00 0.00 N ATOM 26 CA PRO A 9 -4.429 -6.797 1.309 1.00 0.00 C ATOM 27 C PRO A 9 -4.748 -6.862 -0.143 1.00 0.00 C ATOM 28 O PRO A 9 -3.978 -6.450 -1.011 1.00 0.00 O ATOM 29 CB PRO A 9 -5.242 -5.673 1.936 1.00 0.00 C ATOM 30 CG PRO A 9 -4.277 -4.790 2.645 1.00 0.00 C ATOM 31 CD PRO A 9 -2.911 -5.427 2.567 1.00 0.00 C ATOM 0 HA PRO A 9 -4.658 -7.782 1.715 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.786 -5.117 1.173 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.983 -6.072 2.629 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.262 -3.800 2.189 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.576 -4.657 3.685 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.154 -4.705 2.260 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.602 -5.821 3.535 1.00 0.00 H new ATOM 39 N SER A 10 -5.847 -7.513 -0.374 1.00 0.00 N ATOM 40 CA SER A 10 -6.250 -7.802 -1.701 1.00 0.00 C ATOM 41 C SER A 10 -6.354 -6.502 -2.485 1.00 0.00 C ATOM 42 O SER A 10 -7.123 -5.591 -2.177 1.00 0.00 O ATOM 43 CB SER A 10 -7.565 -8.574 -1.707 1.00 0.00 C ATOM 44 OG SER A 10 -8.697 -7.716 -1.611 1.00 0.00 O ATOM 0 H SER A 10 -6.480 -7.853 0.350 1.00 0.00 H new ATOM 0 HA SER A 10 -5.506 -8.437 -2.182 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.634 -9.162 -2.622 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.574 -9.278 -0.875 1.00 0.00 H new ATOM 0 HG SER A 10 -8.458 -6.822 -1.934 1.00 0.00 H new ATOM 50 N GLY A 11 -5.527 -6.486 -3.514 1.00 0.00 N ATOM 51 CA GLY A 11 -5.442 -5.356 -4.416 1.00 0.00 C ATOM 52 C GLY A 11 -4.302 -4.396 -4.110 1.00 0.00 C ATOM 53 O GLY A 11 -4.171 -3.368 -4.773 1.00 0.00 O ATOM 0 H GLY A 11 -4.898 -7.254 -3.746 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.326 -5.727 -5.434 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.383 -4.807 -4.382 1.00 0.00 H new ATOM 57 N CYS A 12 -3.486 -4.698 -3.096 1.00 0.00 N ATOM 58 CA CYS A 12 -2.390 -3.804 -2.729 1.00 0.00 C ATOM 59 C CYS A 12 -1.312 -3.781 -3.772 1.00 0.00 C ATOM 60 O CYS A 12 -0.838 -4.814 -4.244 1.00 0.00 O ATOM 61 CB CYS A 12 -1.716 -4.299 -1.476 1.00 0.00 C ATOM 62 SG CYS A 12 -0.355 -3.239 -0.886 1.00 0.00 S ATOM 0 H CYS A 12 -3.562 -5.540 -2.525 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.834 -2.816 -2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.462 -4.385 -0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.328 -5.301 -1.658 1.00 0.00 H new ATOM 67 N SER A 13 -0.897 -2.576 -4.072 1.00 0.00 N ATOM 68 CA SER A 13 0.161 -2.332 -4.990 1.00 0.00 C ATOM 69 C SER A 13 1.432 -2.979 -4.486 1.00 0.00 C ATOM 70 O SER A 13 1.847 -2.744 -3.355 1.00 0.00 O ATOM 71 CB SER A 13 0.310 -0.826 -5.159 1.00 0.00 C ATOM 72 OG SER A 13 1.315 -0.499 -6.102 1.00 0.00 O ATOM 0 H SER A 13 -1.300 -1.729 -3.672 1.00 0.00 H new ATOM 0 HA SER A 13 -0.057 -2.769 -5.964 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.641 -0.400 -5.479 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.553 -0.375 -4.197 1.00 0.00 H new ATOM 0 HG SER A 13 1.381 0.475 -6.185 1.00 0.00 H new ATOM 78 N GLY A 14 2.040 -3.802 -5.315 1.00 0.00 N ATOM 79 CA GLY A 14 3.261 -4.470 -4.911 1.00 0.00 C ATOM 80 C GLY A 14 4.320 -3.506 -4.436 1.00 0.00 C ATOM 81 O GLY A 14 5.265 -3.906 -3.760 1.00 0.00 O ATOM 0 H GLY A 14 1.717 -4.022 -6.257 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.036 -5.179 -4.114 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.650 -5.047 -5.750 1.00 0.00 H new ATOM 85 N ASP A 15 4.182 -2.231 -4.785 1.00 0.00 N ATOM 86 CA ASP A 15 5.162 -1.249 -4.369 1.00 0.00 C ATOM 87 C ASP A 15 5.061 -0.975 -2.885 1.00 0.00 C ATOM 88 O ASP A 15 6.018 -0.513 -2.265 1.00 0.00 O ATOM 89 CB ASP A 15 5.050 0.052 -5.174 1.00 0.00 C ATOM 90 CG ASP A 15 6.362 0.808 -5.237 1.00 0.00 C ATOM 91 OD1 ASP A 15 7.279 0.349 -5.948 1.00 0.00 O ATOM 92 OD2 ASP A 15 6.471 1.862 -4.575 1.00 0.00 O ATOM 0 H ASP A 15 3.413 -1.863 -5.345 1.00 0.00 H new ATOM 0 HA ASP A 15 6.146 -1.672 -4.573 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.717 -0.178 -6.186 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.288 0.689 -4.725 1.00 0.00 H new ATOM 97 N CYS A 16 3.906 -1.260 -2.313 1.00 0.00 N ATOM 98 CA CYS A 16 3.703 -1.038 -0.895 1.00 0.00 C ATOM 99 C CYS A 16 4.282 -2.224 -0.163 1.00 0.00 C ATOM 100 O CYS A 16 4.446 -2.219 1.057 1.00 0.00 O ATOM 101 CB CYS A 16 2.208 -0.974 -0.586 1.00 0.00 C ATOM 102 SG CYS A 16 1.234 0.088 -1.712 1.00 0.00 S ATOM 0 H CYS A 16 3.099 -1.643 -2.805 1.00 0.00 H new ATOM 0 HA CYS A 16 4.176 -0.104 -0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.801 -1.985 -0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.078 -0.613 0.434 1.00 0.00 H new ATOM 107 N TYR A 17 4.590 -3.243 -0.951 1.00 0.00 N ATOM 108 CA TYR A 17 5.152 -4.468 -0.470 1.00 0.00 C ATOM 109 C TYR A 17 6.613 -4.225 -0.062 1.00 0.00 C ATOM 110 O TYR A 17 7.280 -3.395 -0.677 1.00 0.00 O ATOM 111 CB TYR A 17 5.048 -5.482 -1.613 1.00 0.00 C ATOM 112 CG TYR A 17 4.996 -6.916 -1.199 1.00 0.00 C ATOM 113 CD1 TYR A 17 6.106 -7.577 -0.709 1.00 0.00 C ATOM 114 CD2 TYR A 17 3.805 -7.607 -1.320 1.00 0.00 C ATOM 115 CE1 TYR A 17 6.028 -8.906 -0.338 1.00 0.00 C ATOM 116 CE2 TYR A 17 3.713 -8.929 -0.957 1.00 0.00 C ATOM 117 CZ TYR A 17 4.826 -9.580 -0.464 1.00 0.00 C ATOM 118 OH TYR A 17 4.740 -10.903 -0.096 1.00 0.00 O ATOM 0 H TYR A 17 4.448 -3.228 -1.961 1.00 0.00 H new ATOM 0 HA TYR A 17 4.626 -4.846 0.407 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.154 -5.257 -2.194 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.902 -5.344 -2.276 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.044 -7.050 -0.615 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.933 -7.100 -1.706 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.899 -9.415 0.048 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.775 -9.456 -1.057 1.00 0.00 H new ATOM 0 HH TYR A 17 3.827 -11.226 -0.246 1.00 0.00 H new ATOM 128 N PRO A 18 7.160 -4.921 0.962 1.00 0.00 N ATOM 129 CA PRO A 18 6.473 -5.932 1.768 1.00 0.00 C ATOM 130 C PRO A 18 5.848 -5.337 3.019 1.00 0.00 C ATOM 131 O PRO A 18 5.398 -6.063 3.907 1.00 0.00 O ATOM 132 CB PRO A 18 7.630 -6.863 2.159 1.00 0.00 C ATOM 133 CG PRO A 18 8.809 -5.954 2.294 1.00 0.00 C ATOM 134 CD PRO A 18 8.549 -4.749 1.418 1.00 0.00 C ATOM 0 HA PRO A 18 5.653 -6.413 1.235 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.422 -7.385 3.093 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.801 -7.625 1.399 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.945 -5.652 3.333 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.723 -6.462 1.987 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.673 -3.820 1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.242 -4.712 0.577 1.00 0.00 H new ATOM 142 N GLU A 19 5.826 -4.015 3.089 1.00 0.00 N ATOM 143 CA GLU A 19 5.260 -3.344 4.240 1.00 0.00 C ATOM 144 C GLU A 19 3.753 -3.561 4.269 1.00 0.00 C ATOM 145 O GLU A 19 3.173 -3.845 5.314 1.00 0.00 O ATOM 146 CB GLU A 19 5.638 -1.864 4.250 1.00 0.00 C ATOM 147 CG GLU A 19 7.130 -1.619 4.300 1.00 0.00 C ATOM 148 CD GLU A 19 7.623 -1.294 5.695 1.00 0.00 C ATOM 149 OE1 GLU A 19 7.514 -2.167 6.583 1.00 0.00 O ATOM 150 OE2 GLU A 19 8.118 -0.166 5.903 1.00 0.00 O ATOM 0 H GLU A 19 6.191 -3.393 2.367 1.00 0.00 H new ATOM 0 HA GLU A 19 5.676 -3.774 5.151 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.230 -1.388 3.359 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.171 -1.384 5.110 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.652 -2.502 3.931 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.382 -0.797 3.630 1.00 0.00 H new ATOM 157 N CYS A 20 3.141 -3.537 3.092 1.00 0.00 N ATOM 158 CA CYS A 20 1.730 -3.861 2.973 1.00 0.00 C ATOM 159 C CYS A 20 0.840 -2.962 3.832 1.00 0.00 C ATOM 160 O CYS A 20 -0.142 -3.428 4.408 1.00 0.00 O ATOM 161 CB CYS A 20 1.550 -5.315 3.387 1.00 0.00 C ATOM 162 SG CYS A 20 2.341 -6.522 2.277 1.00 0.00 S ATOM 0 H CYS A 20 3.598 -3.298 2.212 1.00 0.00 H new ATOM 0 HA CYS A 20 1.424 -3.698 1.940 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.953 -5.446 4.391 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.484 -5.535 3.441 1.00 0.00 H new ATOM 167 N LYS A 21 1.165 -1.687 3.907 1.00 0.00 N ATOM 168 CA LYS A 21 0.374 -0.746 4.682 1.00 0.00 C ATOM 169 C LYS A 21 -0.984 -0.557 4.025 1.00 0.00 C ATOM 170 O LYS A 21 -1.062 -0.045 2.912 1.00 0.00 O ATOM 171 CB LYS A 21 1.102 0.595 4.825 1.00 0.00 C ATOM 172 CG LYS A 21 2.354 0.553 5.677 1.00 0.00 C ATOM 173 CD LYS A 21 3.035 1.904 5.624 1.00 0.00 C ATOM 174 CE LYS A 21 4.530 1.791 5.379 1.00 0.00 C ATOM 175 NZ LYS A 21 5.129 0.631 6.088 1.00 0.00 N ATOM 0 H LYS A 21 1.973 -1.276 3.440 1.00 0.00 H new ATOM 0 HA LYS A 21 0.229 -1.150 5.684 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.368 0.955 3.831 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.413 1.322 5.254 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.100 0.300 6.706 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.029 -0.223 5.315 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.585 2.504 4.833 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.862 2.432 6.562 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.715 1.696 4.309 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.020 2.708 5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.165 0.724 6.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.780 0.605 7.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.862 -0.249 5.602 1.00 0.00 H new ATOM 189 N PRO A 22 -2.072 -0.974 4.685 1.00 0.00 N ATOM 190 CA PRO A 22 -3.422 -0.854 4.128 1.00 0.00 C ATOM 191 C PRO A 22 -3.664 0.469 3.443 1.00 0.00 C ATOM 192 O PRO A 22 -4.421 0.555 2.483 1.00 0.00 O ATOM 193 CB PRO A 22 -4.316 -1.011 5.338 1.00 0.00 C ATOM 194 CG PRO A 22 -3.556 -1.949 6.212 1.00 0.00 C ATOM 195 CD PRO A 22 -2.081 -1.611 6.014 1.00 0.00 C ATOM 0 HA PRO A 22 -3.604 -1.595 3.349 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.494 -0.056 5.833 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.291 -1.416 5.067 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.846 -1.831 7.256 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.758 -2.985 5.940 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.712 -0.938 6.788 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.454 -2.502 6.041 1.00 0.00 H new ATOM 203 N GLY A 23 -3.035 1.496 3.946 1.00 0.00 N ATOM 204 CA GLY A 23 -3.201 2.807 3.361 1.00 0.00 C ATOM 205 C GLY A 23 -2.616 2.877 1.974 1.00 0.00 C ATOM 206 O GLY A 23 -3.208 3.446 1.071 1.00 0.00 O ATOM 0 H GLY A 23 -2.409 1.457 4.750 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.261 3.056 3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.722 3.552 3.996 1.00 0.00 H new ATOM 210 N CYS A 24 -1.475 2.252 1.786 1.00 0.00 N ATOM 211 CA CYS A 24 -0.869 2.229 0.464 1.00 0.00 C ATOM 212 C CYS A 24 -1.513 1.117 -0.334 1.00 0.00 C ATOM 213 O CYS A 24 -1.660 1.193 -1.552 1.00 0.00 O ATOM 214 CB CYS A 24 0.645 2.021 0.552 1.00 0.00 C ATOM 215 SG CYS A 24 1.514 1.990 -1.047 1.00 0.00 S ATOM 0 H CYS A 24 -0.953 1.761 2.512 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.033 3.188 -0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.070 2.816 1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.838 1.082 1.071 1.00 0.00 H new ATOM 220 N CYS A 25 -1.886 0.082 0.389 1.00 0.00 N ATOM 221 CA CYS A 25 -2.510 -1.073 -0.165 1.00 0.00 C ATOM 222 C CYS A 25 -3.880 -0.808 -0.756 1.00 0.00 C ATOM 223 O CYS A 25 -4.151 -1.166 -1.903 1.00 0.00 O ATOM 224 CB CYS A 25 -2.489 -2.179 0.894 1.00 0.00 C ATOM 225 SG CYS A 25 -0.850 -2.920 1.050 1.00 0.00 S ATOM 0 H CYS A 25 -1.755 0.032 1.399 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.941 -1.404 -1.034 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.796 -1.768 1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.214 -2.950 0.630 1.00 0.00 H new ATOM 230 N GLY A 26 -4.750 -0.237 0.038 1.00 0.00 N ATOM 231 CA GLY A 26 -6.101 0.000 -0.419 1.00 0.00 C ATOM 232 C GLY A 26 -6.506 1.450 -0.637 1.00 0.00 C ATOM 233 O GLY A 26 -7.577 1.694 -1.195 1.00 0.00 O ATOM 0 H GLY A 26 -4.554 0.070 0.991 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.242 -0.537 -1.357 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.787 -0.439 0.305 1.00 0.00 H new ATOM 237 N GLN A 27 -5.748 2.420 -0.138 1.00 0.00 N ATOM 238 CA GLN A 27 -6.187 3.796 -0.251 1.00 0.00 C ATOM 239 C GLN A 27 -5.065 4.818 -0.102 1.00 0.00 C ATOM 240 O GLN A 27 -4.459 4.959 0.956 1.00 0.00 O ATOM 241 CB GLN A 27 -7.267 3.989 0.817 1.00 0.00 C ATOM 242 CG GLN A 27 -6.780 4.405 2.203 1.00 0.00 C ATOM 243 CD GLN A 27 -7.850 5.128 3.001 1.00 0.00 C ATOM 244 OE1 GLN A 27 -8.678 4.502 3.665 1.00 0.00 O ATOM 245 NE2 GLN A 27 -7.837 6.454 2.941 1.00 0.00 N ATOM 0 H GLN A 27 -4.854 2.282 0.334 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.571 3.973 -1.256 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.970 4.742 0.461 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.822 3.056 0.915 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.457 3.520 2.752 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.909 5.052 2.100 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.133 6.932 2.379 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.531 6.995 3.457 1.00 0.00 H new ATOM 254 N VAL A 28 -4.835 5.575 -1.168 1.00 0.00 N ATOM 255 CA VAL A 28 -3.836 6.623 -1.167 1.00 0.00 C ATOM 256 C VAL A 28 -4.508 7.936 -0.831 1.00 0.00 C ATOM 257 O VAL A 28 -5.219 8.512 -1.656 1.00 0.00 O ATOM 258 CB VAL A 28 -3.153 6.786 -2.536 1.00 0.00 C ATOM 259 CG1 VAL A 28 -2.016 7.798 -2.451 1.00 0.00 C ATOM 260 CG2 VAL A 28 -2.662 5.450 -3.071 1.00 0.00 C ATOM 0 H VAL A 28 -5.336 5.476 -2.051 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.078 6.348 -0.433 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.894 7.166 -3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.545 7.899 -3.429 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.411 8.764 -2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.277 7.455 -1.727 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.184 5.599 -4.039 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.942 5.021 -2.374 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.507 4.771 -3.184 1.00 0.00 H new