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 -118:sc= 0.129 USER MOD Single : A 10 SER OG : rot -4:sc= 0.346! 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) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 7 1.001 -11.072 3.779 1.00 0.00 N ATOM 2 CA THR A 7 1.026 -10.110 2.647 1.00 0.00 C ATOM 3 C THR A 7 0.263 -8.854 2.950 1.00 0.00 C ATOM 4 O THR A 7 -0.208 -8.611 4.061 1.00 0.00 O ATOM 5 CB THR A 7 0.438 -10.767 1.389 1.00 0.00 C ATOM 6 OG1 THR A 7 0.739 -9.992 0.238 1.00 0.00 O ATOM 7 CG2 THR A 7 -1.071 -10.966 1.438 1.00 0.00 C ATOM 0 HA THR A 7 2.068 -9.837 2.481 1.00 0.00 H new ATOM 0 HB THR A 7 0.901 -11.753 1.342 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.094 -9.680 -0.173 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.406 -11.435 0.513 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.326 -11.606 2.283 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.562 -10.000 1.554 1.00 0.00 H new ATOM 15 N CYS A 8 0.145 -8.087 1.907 1.00 0.00 N ATOM 16 CA CYS A 8 -0.554 -6.846 1.914 1.00 0.00 C ATOM 17 C CYS A 8 -2.004 -7.157 1.638 1.00 0.00 C ATOM 18 O CYS A 8 -2.297 -8.158 0.982 1.00 0.00 O ATOM 19 CB CYS A 8 0.021 -5.961 0.839 1.00 0.00 C ATOM 20 SG CYS A 8 1.844 -5.921 0.740 1.00 0.00 S ATOM 0 H CYS A 8 0.548 -8.320 1.000 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.460 -6.327 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.370 -6.289 -0.124 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.339 -4.945 1.000 1.00 0.00 H new ATOM 25 N PRO A 9 -2.949 -6.387 2.171 1.00 0.00 N ATOM 26 CA PRO A 9 -4.331 -6.713 1.995 1.00 0.00 C ATOM 27 C PRO A 9 -4.716 -6.915 0.572 1.00 0.00 C ATOM 28 O PRO A 9 -3.997 -6.567 -0.365 1.00 0.00 O ATOM 29 CB PRO A 9 -5.121 -5.538 2.554 1.00 0.00 C ATOM 30 CG PRO A 9 -4.126 -4.595 3.135 1.00 0.00 C ATOM 31 CD PRO A 9 -2.763 -5.232 3.045 1.00 0.00 C ATOM 0 HA PRO A 9 -4.536 -7.655 2.503 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.702 -5.053 1.769 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.828 -5.872 3.314 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.139 -3.648 2.595 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.374 -4.373 4.173 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.029 -4.539 2.634 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.401 -5.534 4.028 1.00 0.00 H new ATOM 39 N SER A 10 -5.806 -7.609 0.452 1.00 0.00 N ATOM 40 CA SER A 10 -6.262 -8.022 -0.824 1.00 0.00 C ATOM 41 C SER A 10 -6.430 -6.798 -1.712 1.00 0.00 C ATOM 42 O SER A 10 -7.197 -5.873 -1.445 1.00 0.00 O ATOM 43 CB SER A 10 -7.557 -8.809 -0.706 1.00 0.00 C ATOM 44 OG SER A 10 -8.683 -7.949 -0.687 1.00 0.00 O ATOM 0 H SER A 10 -6.395 -7.899 1.233 1.00 0.00 H new ATOM 0 HA SER A 10 -5.526 -8.686 -1.277 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.641 -9.503 -1.543 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.539 -9.408 0.204 1.00 0.00 H new ATOM 0 HG SER A 10 -8.382 -7.016 -0.690 1.00 0.00 H new ATOM 50 N GLY A 11 -5.656 -6.866 -2.779 1.00 0.00 N ATOM 51 CA GLY A 11 -5.630 -5.819 -3.781 1.00 0.00 C ATOM 52 C GLY A 11 -4.487 -4.829 -3.613 1.00 0.00 C ATOM 53 O GLY A 11 -4.400 -3.860 -4.368 1.00 0.00 O ATOM 0 H GLY A 11 -5.029 -7.647 -2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.559 -6.276 -4.768 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.575 -5.276 -3.749 1.00 0.00 H new ATOM 57 N CYS A 12 -3.620 -5.036 -2.617 1.00 0.00 N ATOM 58 CA CYS A 12 -2.521 -4.108 -2.382 1.00 0.00 C ATOM 59 C CYS A 12 -1.487 -4.171 -3.467 1.00 0.00 C ATOM 60 O CYS A 12 -1.021 -5.239 -3.864 1.00 0.00 O ATOM 61 CB CYS A 12 -1.784 -4.488 -1.122 1.00 0.00 C ATOM 62 SG CYS A 12 -0.423 -3.359 -0.682 1.00 0.00 S ATOM 0 H CYS A 12 -3.660 -5.826 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.972 -3.117 -2.330 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.494 -4.522 -0.296 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.382 -5.495 -1.239 1.00 0.00 H new ATOM 67 N SER A 13 -1.098 -2.996 -3.894 1.00 0.00 N ATOM 68 CA SER A 13 -0.081 -2.836 -4.873 1.00 0.00 C ATOM 69 C SER A 13 1.212 -3.432 -4.359 1.00 0.00 C ATOM 70 O SER A 13 1.670 -3.089 -3.273 1.00 0.00 O ATOM 71 CB SER A 13 0.055 -1.355 -5.187 1.00 0.00 C ATOM 72 OG SER A 13 1.014 -1.121 -6.205 1.00 0.00 O ATOM 0 H SER A 13 -1.492 -2.117 -3.559 1.00 0.00 H new ATOM 0 HA SER A 13 -0.336 -3.360 -5.794 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.911 -0.959 -5.499 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.344 -0.817 -4.284 1.00 0.00 H new ATOM 0 HG SER A 13 1.074 -0.159 -6.383 1.00 0.00 H new ATOM 78 N GLY A 14 1.787 -4.338 -5.126 1.00 0.00 N ATOM 79 CA GLY A 14 3.022 -4.969 -4.707 1.00 0.00 C ATOM 80 C GLY A 14 4.101 -3.968 -4.367 1.00 0.00 C ATOM 81 O GLY A 14 5.069 -4.304 -3.690 1.00 0.00 O ATOM 0 H GLY A 14 1.426 -4.649 -6.028 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.828 -5.597 -3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.378 -5.625 -5.501 1.00 0.00 H new ATOM 85 N ASP A 15 3.954 -2.733 -4.835 1.00 0.00 N ATOM 86 CA ASP A 15 4.951 -1.720 -4.552 1.00 0.00 C ATOM 87 C ASP A 15 4.906 -1.305 -3.100 1.00 0.00 C ATOM 88 O ASP A 15 5.883 -0.782 -2.565 1.00 0.00 O ATOM 89 CB ASP A 15 4.809 -0.496 -5.464 1.00 0.00 C ATOM 90 CG ASP A 15 6.128 0.223 -5.668 1.00 0.00 C ATOM 91 OD1 ASP A 15 7.089 -0.422 -6.135 1.00 0.00 O ATOM 92 OD2 ASP A 15 6.199 1.431 -5.362 1.00 0.00 O ATOM 0 H ASP A 15 3.167 -2.418 -5.402 1.00 0.00 H new ATOM 0 HA ASP A 15 5.923 -2.169 -4.757 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.415 -0.809 -6.431 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.084 0.194 -5.033 1.00 0.00 H new ATOM 97 N CYS A 16 3.776 -1.536 -2.461 1.00 0.00 N ATOM 98 CA CYS A 16 3.625 -1.180 -1.066 1.00 0.00 C ATOM 99 C CYS A 16 4.241 -2.287 -0.246 1.00 0.00 C ATOM 100 O CYS A 16 4.452 -2.162 0.960 1.00 0.00 O ATOM 101 CB CYS A 16 2.141 -1.091 -0.716 1.00 0.00 C ATOM 102 SG CYS A 16 1.133 -0.133 -1.904 1.00 0.00 S ATOM 0 H CYS A 16 2.954 -1.966 -2.884 1.00 0.00 H new ATOM 0 HA CYS A 16 4.103 -0.221 -0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.736 -2.101 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.041 -0.640 0.271 1.00 0.00 H new ATOM 107 N TYR A 17 4.529 -3.374 -0.945 1.00 0.00 N ATOM 108 CA TYR A 17 5.125 -4.539 -0.373 1.00 0.00 C ATOM 109 C TYR A 17 6.596 -4.235 -0.052 1.00 0.00 C ATOM 110 O TYR A 17 7.223 -3.459 -0.773 1.00 0.00 O ATOM 111 CB TYR A 17 4.993 -5.663 -1.403 1.00 0.00 C ATOM 112 CG TYR A 17 4.974 -7.052 -0.850 1.00 0.00 C ATOM 113 CD1 TYR A 17 6.104 -7.654 -0.327 1.00 0.00 C ATOM 114 CD2 TYR A 17 3.789 -7.763 -0.873 1.00 0.00 C ATOM 115 CE1 TYR A 17 6.050 -8.944 0.170 1.00 0.00 C ATOM 116 CE2 TYR A 17 3.719 -9.045 -0.383 1.00 0.00 C ATOM 117 CZ TYR A 17 4.853 -9.637 0.141 1.00 0.00 C ATOM 118 OH TYR A 17 4.790 -10.922 0.634 1.00 0.00 O ATOM 0 H TYR A 17 4.346 -3.458 -1.945 1.00 0.00 H new ATOM 0 HA TYR A 17 4.638 -4.839 0.555 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.076 -5.505 -1.970 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.821 -5.584 -2.108 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.038 -7.112 -0.306 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.902 -7.303 -1.283 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.936 -9.407 0.578 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.785 -9.586 -0.407 1.00 0.00 H new ATOM 0 HH TYR A 17 3.877 -11.264 0.539 1.00 0.00 H new ATOM 128 N PRO A 18 7.191 -4.816 1.012 1.00 0.00 N ATOM 129 CA PRO A 18 6.549 -5.749 1.933 1.00 0.00 C ATOM 130 C PRO A 18 5.967 -5.047 3.153 1.00 0.00 C ATOM 131 O PRO A 18 5.560 -5.698 4.116 1.00 0.00 O ATOM 132 CB PRO A 18 7.728 -6.640 2.347 1.00 0.00 C ATOM 133 CG PRO A 18 8.905 -5.719 2.352 1.00 0.00 C ATOM 134 CD PRO A 18 8.592 -4.588 1.398 1.00 0.00 C ATOM 0 HA PRO A 18 5.708 -6.278 1.485 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.566 -7.083 3.330 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.870 -7.463 1.646 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.089 -5.336 3.356 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.807 -6.246 2.041 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.720 -3.617 1.876 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.252 -4.605 0.530 1.00 0.00 H new ATOM 142 N GLU A 19 5.923 -3.719 3.111 1.00 0.00 N ATOM 143 CA GLU A 19 5.383 -2.965 4.226 1.00 0.00 C ATOM 144 C GLU A 19 3.881 -3.217 4.315 1.00 0.00 C ATOM 145 O GLU A 19 3.341 -3.429 5.398 1.00 0.00 O ATOM 146 CB GLU A 19 5.738 -1.471 4.122 1.00 0.00 C ATOM 147 CG GLU A 19 7.230 -1.212 4.086 1.00 0.00 C ATOM 148 CD GLU A 19 7.801 -0.865 5.447 1.00 0.00 C ATOM 149 OE1 GLU A 19 7.922 -1.779 6.290 1.00 0.00 O ATOM 150 OE2 GLU A 19 8.128 0.319 5.669 1.00 0.00 O ATOM 0 H GLU A 19 6.250 -3.154 2.328 1.00 0.00 H new ATOM 0 HA GLU A 19 5.839 -3.306 5.155 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.283 -1.058 3.222 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.304 -0.941 4.970 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.738 -2.095 3.699 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.436 -0.397 3.393 1.00 0.00 H new ATOM 157 N CYS A 20 3.233 -3.310 3.157 1.00 0.00 N ATOM 158 CA CYS A 20 1.827 -3.682 3.112 1.00 0.00 C ATOM 159 C CYS A 20 0.956 -2.733 3.927 1.00 0.00 C ATOM 160 O CYS A 20 0.006 -3.160 4.585 1.00 0.00 O ATOM 161 CB CYS A 20 1.703 -5.101 3.654 1.00 0.00 C ATOM 162 SG CYS A 20 2.475 -6.376 2.612 1.00 0.00 S ATOM 0 H CYS A 20 3.657 -3.134 2.246 1.00 0.00 H new ATOM 0 HA CYS A 20 1.476 -3.623 2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.154 -5.138 4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.646 -5.339 3.775 1.00 0.00 H new ATOM 167 N LYS A 21 1.272 -1.461 3.873 1.00 0.00 N ATOM 168 CA LYS A 21 0.522 -0.448 4.592 1.00 0.00 C ATOM 169 C LYS A 21 -0.858 -0.294 3.982 1.00 0.00 C ATOM 170 O LYS A 21 -0.980 0.097 2.828 1.00 0.00 O ATOM 171 CB LYS A 21 1.287 0.878 4.590 1.00 0.00 C ATOM 172 CG LYS A 21 2.681 0.780 5.178 1.00 0.00 C ATOM 173 CD LYS A 21 3.710 1.384 4.233 1.00 0.00 C ATOM 174 CE LYS A 21 4.533 2.454 4.924 1.00 0.00 C ATOM 175 NZ LYS A 21 4.561 3.723 4.146 1.00 0.00 N ATOM 0 H LYS A 21 2.055 -1.095 3.331 1.00 0.00 H new ATOM 0 HA LYS A 21 0.399 -0.759 5.629 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.360 1.244 3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.716 1.617 5.153 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.713 1.297 6.137 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.927 -0.264 5.371 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.369 0.600 3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.204 1.813 3.368 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.121 2.645 5.915 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.552 2.093 5.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.134 4.428 4.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.977 3.547 3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.592 4.082 4.032 1.00 0.00 H new ATOM 189 N PRO A 22 -1.920 -0.612 4.732 1.00 0.00 N ATOM 190 CA PRO A 22 -3.289 -0.515 4.225 1.00 0.00 C ATOM 191 C PRO A 22 -3.540 0.743 3.429 1.00 0.00 C ATOM 192 O PRO A 22 -4.341 0.754 2.504 1.00 0.00 O ATOM 193 CB PRO A 22 -4.129 -0.539 5.481 1.00 0.00 C ATOM 194 CG PRO A 22 -3.348 -1.407 6.407 1.00 0.00 C ATOM 195 CD PRO A 22 -1.881 -1.107 6.122 1.00 0.00 C ATOM 0 HA PRO A 22 -3.518 -1.321 3.527 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.267 0.462 5.890 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.122 -0.946 5.292 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.596 -1.192 7.446 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.572 -2.460 6.237 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.479 -0.361 6.807 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.259 -1.997 6.219 1.00 0.00 H new ATOM 203 N GLY A 23 -2.878 1.803 3.805 1.00 0.00 N ATOM 204 CA GLY A 23 -3.060 3.058 3.106 1.00 0.00 C ATOM 205 C GLY A 23 -2.539 2.994 1.696 1.00 0.00 C ATOM 206 O GLY A 23 -3.164 3.488 0.775 1.00 0.00 O ATOM 0 H GLY A 23 -2.215 1.830 4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.119 3.315 3.091 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.547 3.853 3.647 1.00 0.00 H new ATOM 210 N CYS A 24 -1.421 2.336 1.514 1.00 0.00 N ATOM 211 CA CYS A 24 -0.881 2.182 0.175 1.00 0.00 C ATOM 212 C CYS A 24 -1.573 1.009 -0.488 1.00 0.00 C ATOM 213 O CYS A 24 -1.785 0.980 -1.700 1.00 0.00 O ATOM 214 CB CYS A 24 0.633 1.969 0.213 1.00 0.00 C ATOM 215 SG CYS A 24 1.428 1.816 -1.416 1.00 0.00 S ATOM 0 H CYS A 24 -0.872 1.904 2.257 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.062 3.091 -0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.089 2.803 0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.844 1.068 0.790 1.00 0.00 H new ATOM 220 N CYS A 25 -1.912 0.045 0.343 1.00 0.00 N ATOM 221 CA CYS A 25 -2.567 -1.153 -0.070 1.00 0.00 C ATOM 222 C CYS A 25 -3.971 -0.932 -0.608 1.00 0.00 C ATOM 223 O CYS A 25 -4.309 -1.392 -1.699 1.00 0.00 O ATOM 224 CB CYS A 25 -2.494 -2.154 1.087 1.00 0.00 C ATOM 225 SG CYS A 25 -0.847 -2.882 1.237 1.00 0.00 S ATOM 0 H CYS A 25 -1.730 0.086 1.346 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.046 -1.567 -0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.757 -1.653 2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.229 -2.944 0.932 1.00 0.00 H new ATOM 230 N GLY A 26 -4.788 -0.276 0.177 1.00 0.00 N ATOM 231 CA GLY A 26 -6.164 -0.059 -0.214 1.00 0.00 C ATOM 232 C GLY A 26 -6.548 1.366 -0.584 1.00 0.00 C ATOM 233 O GLY A 26 -7.643 1.575 -1.109 1.00 0.00 O ATOM 0 H GLY A 26 -4.531 0.115 1.083 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.382 -0.703 -1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.807 -0.384 0.604 1.00 0.00 H new ATOM 237 N GLN A 27 -5.735 2.363 -0.248 1.00 0.00 N ATOM 238 CA GLN A 27 -6.138 3.730 -0.498 1.00 0.00 C ATOM 239 C GLN A 27 -4.974 4.710 -0.546 1.00 0.00 C ATOM 240 O GLN A 27 -4.307 4.982 0.448 1.00 0.00 O ATOM 241 CB GLN A 27 -7.135 4.101 0.600 1.00 0.00 C ATOM 242 CG GLN A 27 -6.535 4.639 1.898 1.00 0.00 C ATOM 243 CD GLN A 27 -7.515 5.497 2.676 1.00 0.00 C ATOM 244 OE1 GLN A 27 -8.131 5.043 3.641 1.00 0.00 O ATOM 245 NE2 GLN A 27 -7.663 6.749 2.257 1.00 0.00 N ATOM 0 H GLN A 27 -4.819 2.250 0.186 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.588 3.797 -1.488 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.820 4.850 0.203 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.729 3.218 0.837 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.214 3.804 2.520 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.646 5.226 1.668 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.132 7.084 1.453 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.307 7.376 2.740 1.00 0.00 H new ATOM 254 N VAL A 28 -4.777 5.275 -1.724 1.00 0.00 N ATOM 255 CA VAL A 28 -3.751 6.259 -1.968 1.00 0.00 C ATOM 256 C VAL A 28 -4.389 7.627 -1.959 1.00 0.00 C ATOM 257 O VAL A 28 -5.081 8.005 -2.905 1.00 0.00 O ATOM 258 CB VAL A 28 -3.100 6.063 -3.356 1.00 0.00 C ATOM 259 CG1 VAL A 28 -1.975 7.065 -3.581 1.00 0.00 C ATOM 260 CG2 VAL A 28 -2.610 4.633 -3.536 1.00 0.00 C ATOM 0 H VAL A 28 -5.337 5.056 -2.548 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.989 6.155 -1.195 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.864 6.248 -4.111 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.535 6.904 -4.565 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.373 8.078 -3.523 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.210 6.931 -2.816 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.157 4.525 -4.521 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.870 4.403 -2.769 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.452 3.946 -3.446 1.00 0.00 H new