USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=4 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= 0.243 USER MOD Single : A 10 SER OG : rot -0:sc= 0.358! 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.0036) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 7 0.699 -11.407 2.973 1.00 0.00 N ATOM 2 CA THR A 7 0.785 -10.353 1.922 1.00 0.00 C ATOM 3 C THR A 7 0.042 -9.104 2.302 1.00 0.00 C ATOM 4 O THR A 7 -0.476 -8.947 3.408 1.00 0.00 O ATOM 5 CB THR A 7 0.222 -10.885 0.592 1.00 0.00 C ATOM 6 OG1 THR A 7 0.545 -10.001 -0.473 1.00 0.00 O ATOM 7 CG2 THR A 7 -1.288 -11.086 0.588 1.00 0.00 C ATOM 0 HA THR A 7 1.840 -10.099 1.814 1.00 0.00 H new ATOM 0 HB THR A 7 0.687 -11.862 0.461 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.182 -10.353 -1.312 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.602 -11.462 -0.385 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.561 -11.805 1.361 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.782 -10.135 0.786 1.00 0.00 H new ATOM 15 N CYS A 8 -0.009 -8.243 1.326 1.00 0.00 N ATOM 16 CA CYS A 8 -0.677 -6.987 1.410 1.00 0.00 C ATOM 17 C CYS A 8 -2.120 -7.243 1.046 1.00 0.00 C ATOM 18 O CYS A 8 -2.402 -8.188 0.308 1.00 0.00 O ATOM 19 CB CYS A 8 -0.037 -6.035 0.432 1.00 0.00 C ATOM 20 SG CYS A 8 1.789 -6.037 0.406 1.00 0.00 S ATOM 0 H CYS A 8 0.431 -8.407 0.420 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.612 -6.547 2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.397 -6.275 -0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.378 -5.025 0.660 1.00 0.00 H new ATOM 25 N PRO A 9 -3.075 -6.494 1.590 1.00 0.00 N ATOM 26 CA PRO A 9 -4.451 -6.781 1.322 1.00 0.00 C ATOM 27 C PRO A 9 -4.773 -6.848 -0.128 1.00 0.00 C ATOM 28 O PRO A 9 -3.998 -6.457 -1.002 1.00 0.00 O ATOM 29 CB PRO A 9 -5.253 -5.649 1.947 1.00 0.00 C ATOM 30 CG PRO A 9 -4.276 -4.768 2.643 1.00 0.00 C ATOM 31 CD PRO A 9 -2.914 -5.411 2.554 1.00 0.00 C ATOM 0 HA PRO A 9 -4.689 -7.762 1.733 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.799 -5.094 1.184 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.991 -6.039 2.648 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.261 -3.780 2.183 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.564 -4.630 3.685 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.160 -4.696 2.224 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.591 -5.790 3.524 1.00 0.00 H new ATOM 39 N SER A 10 -5.883 -7.481 -0.350 1.00 0.00 N ATOM 40 CA SER A 10 -6.300 -7.772 -1.673 1.00 0.00 C ATOM 41 C SER A 10 -6.386 -6.478 -2.467 1.00 0.00 C ATOM 42 O SER A 10 -7.137 -5.551 -2.165 1.00 0.00 O ATOM 43 CB SER A 10 -7.625 -8.514 -1.666 1.00 0.00 C ATOM 44 OG SER A 10 -8.719 -7.614 -1.607 1.00 0.00 O ATOM 0 H SER A 10 -6.517 -7.806 0.380 1.00 0.00 H new ATOM 0 HA SER A 10 -5.570 -8.425 -2.151 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.705 -9.129 -2.563 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.661 -9.190 -0.812 1.00 0.00 H new ATOM 0 HG SER A 10 -8.384 -6.693 -1.579 1.00 0.00 H new ATOM 50 N GLY A 11 -5.564 -6.489 -3.501 1.00 0.00 N ATOM 51 CA GLY A 11 -5.459 -5.371 -4.415 1.00 0.00 C ATOM 52 C GLY A 11 -4.303 -4.430 -4.116 1.00 0.00 C ATOM 53 O GLY A 11 -4.152 -3.411 -4.790 1.00 0.00 O ATOM 0 H GLY A 11 -4.952 -7.273 -3.729 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.348 -5.754 -5.429 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.390 -4.805 -4.388 1.00 0.00 H new ATOM 57 N CYS A 12 -3.494 -4.740 -3.098 1.00 0.00 N ATOM 58 CA CYS A 12 -2.386 -3.866 -2.738 1.00 0.00 C ATOM 59 C CYS A 12 -1.308 -3.872 -3.781 1.00 0.00 C ATOM 60 O CYS A 12 -0.853 -4.918 -4.245 1.00 0.00 O ATOM 61 CB CYS A 12 -1.722 -4.366 -1.481 1.00 0.00 C ATOM 62 SG CYS A 12 -0.350 -3.318 -0.898 1.00 0.00 S ATOM 0 H CYS A 12 -3.587 -5.576 -2.521 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.811 -2.869 -2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.470 -4.439 -0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.346 -5.374 -1.658 1.00 0.00 H new ATOM 67 N SER A 13 -0.870 -2.677 -4.092 1.00 0.00 N ATOM 68 CA SER A 13 0.189 -2.461 -5.013 1.00 0.00 C ATOM 69 C SER A 13 1.445 -3.130 -4.500 1.00 0.00 C ATOM 70 O SER A 13 1.869 -2.885 -3.375 1.00 0.00 O ATOM 71 CB SER A 13 0.365 -0.956 -5.193 1.00 0.00 C ATOM 72 OG SER A 13 1.351 -0.652 -6.164 1.00 0.00 O ATOM 0 H SER A 13 -1.255 -1.819 -3.698 1.00 0.00 H new ATOM 0 HA SER A 13 -0.035 -2.899 -5.986 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.585 -0.512 -5.489 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.643 -0.506 -4.240 1.00 0.00 H new ATOM 0 HG SER A 13 1.434 0.320 -6.253 1.00 0.00 H new ATOM 78 N GLY A 14 2.032 -3.986 -5.314 1.00 0.00 N ATOM 79 CA GLY A 14 3.236 -4.676 -4.894 1.00 0.00 C ATOM 80 C GLY A 14 4.315 -3.726 -4.429 1.00 0.00 C ATOM 81 O GLY A 14 5.251 -4.137 -3.745 1.00 0.00 O ATOM 0 H GLY A 14 1.703 -4.217 -6.251 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.992 -5.367 -4.087 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.616 -5.275 -5.722 1.00 0.00 H new ATOM 85 N ASP A 15 4.205 -2.455 -4.798 1.00 0.00 N ATOM 86 CA ASP A 15 5.203 -1.481 -4.398 1.00 0.00 C ATOM 87 C ASP A 15 5.114 -1.178 -2.921 1.00 0.00 C ATOM 88 O ASP A 15 6.080 -0.715 -2.313 1.00 0.00 O ATOM 89 CB ASP A 15 5.095 -0.191 -5.218 1.00 0.00 C ATOM 90 CG ASP A 15 6.387 0.599 -5.223 1.00 0.00 C ATOM 91 OD1 ASP A 15 6.711 1.211 -4.185 1.00 0.00 O ATOM 92 OD2 ASP A 15 7.073 0.608 -6.267 1.00 0.00 O ATOM 0 H ASP A 15 3.444 -2.082 -5.366 1.00 0.00 H new ATOM 0 HA ASP A 15 6.179 -1.924 -4.597 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.819 -0.437 -6.243 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.295 0.428 -4.812 1.00 0.00 H new ATOM 97 N CYS A 16 3.961 -1.437 -2.342 1.00 0.00 N ATOM 98 CA CYS A 16 3.763 -1.186 -0.929 1.00 0.00 C ATOM 99 C CYS A 16 4.329 -2.362 -0.171 1.00 0.00 C ATOM 100 O CYS A 16 4.485 -2.337 1.050 1.00 0.00 O ATOM 101 CB CYS A 16 2.270 -1.094 -0.631 1.00 0.00 C ATOM 102 SG CYS A 16 1.328 -0.019 -1.771 1.00 0.00 S ATOM 0 H CYS A 16 3.148 -1.820 -2.825 1.00 0.00 H new ATOM 0 HA CYS A 16 4.250 -0.255 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.844 -2.097 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.138 -0.725 0.386 1.00 0.00 H new ATOM 107 N TYR A 17 4.632 -3.398 -0.939 1.00 0.00 N ATOM 108 CA TYR A 17 5.180 -4.621 -0.438 1.00 0.00 C ATOM 109 C TYR A 17 6.644 -4.393 -0.027 1.00 0.00 C ATOM 110 O TYR A 17 7.329 -3.584 -0.654 1.00 0.00 O ATOM 111 CB TYR A 17 5.064 -5.654 -1.566 1.00 0.00 C ATOM 112 CG TYR A 17 4.990 -7.088 -1.143 1.00 0.00 C ATOM 113 CD1 TYR A 17 6.087 -7.774 -0.654 1.00 0.00 C ATOM 114 CD2 TYR A 17 3.784 -7.755 -1.261 1.00 0.00 C ATOM 115 CE1 TYR A 17 5.980 -9.104 -0.282 1.00 0.00 C ATOM 116 CE2 TYR A 17 3.662 -9.074 -0.897 1.00 0.00 C ATOM 117 CZ TYR A 17 4.761 -9.749 -0.406 1.00 0.00 C ATOM 118 OH TYR A 17 4.644 -11.071 -0.039 1.00 0.00 O ATOM 0 H TYR A 17 4.495 -3.398 -1.950 1.00 0.00 H new ATOM 0 HA TYR A 17 4.648 -4.976 0.444 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.174 -5.423 -2.152 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.922 -5.536 -2.228 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.036 -7.268 -0.561 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.923 -7.229 -1.646 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.840 -9.633 0.101 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.712 -9.579 -0.994 1.00 0.00 H new ATOM 0 HH TYR A 17 3.723 -11.371 -0.188 1.00 0.00 H new ATOM 128 N PRO A 18 7.172 -5.079 1.011 1.00 0.00 N ATOM 129 CA PRO A 18 6.458 -6.058 1.821 1.00 0.00 C ATOM 130 C PRO A 18 5.827 -5.430 3.057 1.00 0.00 C ATOM 131 O PRO A 18 5.366 -6.137 3.951 1.00 0.00 O ATOM 132 CB PRO A 18 7.584 -7.014 2.236 1.00 0.00 C ATOM 133 CG PRO A 18 8.793 -6.143 2.351 1.00 0.00 C ATOM 134 CD PRO A 18 8.559 -4.931 1.476 1.00 0.00 C ATOM 0 HA PRO A 18 5.633 -6.528 1.285 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.358 -7.506 3.182 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.730 -7.800 1.495 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.954 -5.844 3.387 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.686 -6.681 2.032 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.694 -4.005 2.035 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.258 -4.903 0.640 1.00 0.00 H new ATOM 142 N GLU A 19 5.808 -4.101 3.110 1.00 0.00 N ATOM 143 CA GLU A 19 5.228 -3.421 4.256 1.00 0.00 C ATOM 144 C GLU A 19 3.723 -3.653 4.265 1.00 0.00 C ATOM 145 O GLU A 19 3.134 -3.940 5.306 1.00 0.00 O ATOM 146 CB GLU A 19 5.602 -1.927 4.280 1.00 0.00 C ATOM 147 CG GLU A 19 7.087 -1.692 4.387 1.00 0.00 C ATOM 148 CD GLU A 19 7.505 -0.313 3.917 1.00 0.00 C ATOM 149 OE1 GLU A 19 7.512 -0.080 2.690 1.00 0.00 O ATOM 150 OE2 GLU A 19 7.827 0.535 4.776 1.00 0.00 O ATOM 0 H GLU A 19 6.181 -3.486 2.386 1.00 0.00 H new ATOM 0 HA GLU A 19 5.642 -3.839 5.173 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.229 -1.450 3.373 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.102 -1.447 5.121 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.396 -1.825 5.424 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.611 -2.445 3.798 1.00 0.00 H new ATOM 157 N CYS A 20 3.128 -3.638 3.080 1.00 0.00 N ATOM 158 CA CYS A 20 1.720 -3.975 2.942 1.00 0.00 C ATOM 159 C CYS A 20 0.835 -3.075 3.794 1.00 0.00 C ATOM 160 O CYS A 20 -0.155 -3.528 4.368 1.00 0.00 O ATOM 161 CB CYS A 20 1.535 -5.427 3.358 1.00 0.00 C ATOM 162 SG CYS A 20 2.336 -6.638 2.263 1.00 0.00 S ATOM 0 H CYS A 20 3.596 -3.398 2.206 1.00 0.00 H new ATOM 0 HA CYS A 20 1.423 -3.828 1.904 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.927 -5.555 4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.468 -5.646 3.401 1.00 0.00 H new ATOM 167 N LYS A 21 1.186 -1.814 3.866 1.00 0.00 N ATOM 168 CA LYS A 21 0.429 -0.848 4.637 1.00 0.00 C ATOM 169 C LYS A 21 -0.918 -0.612 3.982 1.00 0.00 C ATOM 170 O LYS A 21 -0.978 -0.107 2.866 1.00 0.00 O ATOM 171 CB LYS A 21 1.225 0.452 4.786 1.00 0.00 C ATOM 172 CG LYS A 21 2.596 0.270 5.408 1.00 0.00 C ATOM 173 CD LYS A 21 3.673 0.918 4.549 1.00 0.00 C ATOM 174 CE LYS A 21 4.486 1.923 5.340 1.00 0.00 C ATOM 175 NZ LYS A 21 4.514 3.256 4.681 1.00 0.00 N ATOM 0 H LYS A 21 2.002 -1.425 3.394 1.00 0.00 H new ATOM 0 HA LYS A 21 0.251 -1.239 5.639 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.341 0.909 3.803 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.651 1.149 5.396 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.608 0.709 6.406 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.809 -0.793 5.525 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.333 0.148 4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.210 1.414 3.696 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.066 2.022 6.341 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.505 1.554 5.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.080 3.914 5.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.938 3.167 3.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.544 3.620 4.593 1.00 0.00 H new ATOM 189 N PRO A 22 -2.017 -0.985 4.644 1.00 0.00 N ATOM 190 CA PRO A 22 -3.358 -0.819 4.084 1.00 0.00 C ATOM 191 C PRO A 22 -3.552 0.511 3.400 1.00 0.00 C ATOM 192 O PRO A 22 -4.314 0.626 2.448 1.00 0.00 O ATOM 193 CB PRO A 22 -4.257 -0.942 5.293 1.00 0.00 C ATOM 194 CG PRO A 22 -3.533 -1.912 6.165 1.00 0.00 C ATOM 195 CD PRO A 22 -2.050 -1.613 5.978 1.00 0.00 C ATOM 0 HA PRO A 22 -3.565 -1.553 3.305 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.396 0.018 5.789 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.248 -1.307 5.022 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.827 -1.795 7.208 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.763 -2.939 5.882 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.670 -0.945 6.751 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.445 -2.519 6.015 1.00 0.00 H new ATOM 203 N GLY A 23 -2.880 1.513 3.900 1.00 0.00 N ATOM 204 CA GLY A 23 -3.005 2.833 3.319 1.00 0.00 C ATOM 205 C GLY A 23 -2.438 2.889 1.921 1.00 0.00 C ATOM 206 O GLY A 23 -3.021 3.487 1.026 1.00 0.00 O ATOM 0 H GLY A 23 -2.247 1.448 4.697 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.056 3.122 3.296 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.489 3.557 3.949 1.00 0.00 H new ATOM 210 N CYS A 24 -1.323 2.222 1.721 1.00 0.00 N ATOM 211 CA CYS A 24 -0.721 2.174 0.398 1.00 0.00 C ATOM 212 C CYS A 24 -1.400 1.077 -0.393 1.00 0.00 C ATOM 213 O CYS A 24 -1.548 1.150 -1.612 1.00 0.00 O ATOM 214 CB CYS A 24 0.787 1.922 0.485 1.00 0.00 C ATOM 215 SG CYS A 24 1.651 1.876 -1.115 1.00 0.00 S ATOM 0 H CYS A 24 -0.817 1.710 2.444 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.858 3.134 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.236 2.701 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.953 0.975 0.998 1.00 0.00 H new ATOM 220 N CYS A 25 -1.799 0.057 0.339 1.00 0.00 N ATOM 221 CA CYS A 25 -2.454 -1.083 -0.206 1.00 0.00 C ATOM 222 C CYS A 25 -3.817 -0.779 -0.794 1.00 0.00 C ATOM 223 O CYS A 25 -4.110 -1.150 -1.930 1.00 0.00 O ATOM 224 CB CYS A 25 -2.467 -2.181 0.861 1.00 0.00 C ATOM 225 SG CYS A 25 -0.848 -2.962 1.031 1.00 0.00 S ATOM 0 H CYS A 25 -1.668 0.010 1.349 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.894 -1.439 -1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.769 -1.755 1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.210 -2.935 0.599 1.00 0.00 H new ATOM 230 N GLY A 26 -4.654 -0.159 -0.005 1.00 0.00 N ATOM 231 CA GLY A 26 -5.997 0.122 -0.456 1.00 0.00 C ATOM 232 C GLY A 26 -6.372 1.581 -0.655 1.00 0.00 C ATOM 233 O GLY A 26 -7.435 1.850 -1.217 1.00 0.00 O ATOM 0 H GLY A 26 -4.438 0.158 0.940 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.152 -0.398 -1.401 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.692 -0.310 0.264 1.00 0.00 H new ATOM 237 N GLN A 27 -5.605 2.534 -0.134 1.00 0.00 N ATOM 238 CA GLN A 27 -6.042 3.915 -0.234 1.00 0.00 C ATOM 239 C GLN A 27 -4.942 4.961 -0.041 1.00 0.00 C ATOM 240 O GLN A 27 -4.358 5.083 1.033 1.00 0.00 O ATOM 241 CB GLN A 27 -7.139 4.080 0.812 1.00 0.00 C ATOM 242 CG GLN A 27 -6.668 4.515 2.193 1.00 0.00 C ATOM 243 CD GLN A 27 -7.754 4.359 3.246 1.00 0.00 C ATOM 244 OE1 GLN A 27 -8.903 4.745 3.028 1.00 0.00 O ATOM 245 NE2 GLN A 27 -7.399 3.789 4.392 1.00 0.00 N ATOM 0 H GLN A 27 -4.715 2.383 0.342 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.389 4.099 -1.251 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.859 4.812 0.446 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.669 3.133 0.910 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.798 3.925 2.481 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.348 5.556 2.155 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.436 3.483 4.533 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.089 3.657 5.131 1.00 0.00 H new ATOM 254 N VAL A 28 -4.729 5.769 -1.081 1.00 0.00 N ATOM 255 CA VAL A 28 -3.770 6.863 -1.045 1.00 0.00 C ATOM 256 C VAL A 28 -4.514 8.147 -0.723 1.00 0.00 C ATOM 257 O VAL A 28 -5.209 8.703 -1.574 1.00 0.00 O ATOM 258 CB VAL A 28 -3.061 7.064 -2.401 1.00 0.00 C ATOM 259 CG1 VAL A 28 -1.945 8.094 -2.279 1.00 0.00 C ATOM 260 CG2 VAL A 28 -2.534 5.749 -2.955 1.00 0.00 C ATOM 0 H VAL A 28 -5.220 5.679 -1.971 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.020 6.619 -0.293 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.798 7.443 -3.109 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.459 8.220 -3.246 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.363 9.047 -1.956 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.213 7.753 -1.547 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.041 5.928 -3.910 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.820 5.319 -2.253 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.363 5.056 -3.099 1.00 0.00 H new