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= 0.264 USER MOD Single : A 10 SER OG : rot -3:sc= 0.347! 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+ 147:sc= -0.182 (180deg=-1.25!) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 7 0.877 -11.384 3.178 1.00 0.00 N ATOM 2 CA THR A 7 0.909 -10.344 2.116 1.00 0.00 C ATOM 3 C THR A 7 0.159 -9.102 2.506 1.00 0.00 C ATOM 4 O THR A 7 -0.319 -8.937 3.629 1.00 0.00 O ATOM 5 CB THR A 7 0.311 -10.901 0.815 1.00 0.00 C ATOM 6 OG1 THR A 7 0.605 -10.050 -0.280 1.00 0.00 O ATOM 7 CG2 THR A 7 -1.198 -11.074 0.849 1.00 0.00 C ATOM 0 HA THR A 7 1.955 -10.074 1.970 1.00 0.00 H new ATOM 0 HB THR A 7 0.770 -11.883 0.703 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.217 -10.424 -1.098 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.540 -11.471 -0.107 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.467 -11.766 1.647 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.671 -10.109 1.031 1.00 0.00 H new ATOM 15 N CYS A 8 0.059 -8.258 1.520 1.00 0.00 N ATOM 16 CA CYS A 8 -0.628 -7.014 1.609 1.00 0.00 C ATOM 17 C CYS A 8 -2.077 -7.289 1.288 1.00 0.00 C ATOM 18 O CYS A 8 -2.368 -8.242 0.563 1.00 0.00 O ATOM 19 CB CYS A 8 -0.024 -6.056 0.615 1.00 0.00 C ATOM 20 SG CYS A 8 1.801 -6.029 0.564 1.00 0.00 S ATOM 0 H CYS A 8 0.470 -8.429 0.602 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.547 -6.568 2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.395 -6.308 -0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.379 -5.051 0.842 1.00 0.00 H new ATOM 25 N PRO A 9 -3.023 -6.544 1.854 1.00 0.00 N ATOM 26 CA PRO A 9 -4.405 -6.843 1.629 1.00 0.00 C ATOM 27 C PRO A 9 -4.764 -6.940 0.189 1.00 0.00 C ATOM 28 O PRO A 9 -4.023 -6.538 -0.709 1.00 0.00 O ATOM 29 CB PRO A 9 -5.193 -5.701 2.254 1.00 0.00 C ATOM 30 CG PRO A 9 -4.201 -4.810 2.914 1.00 0.00 C ATOM 31 CD PRO A 9 -2.841 -5.451 2.804 1.00 0.00 C ATOM 0 HA PRO A 9 -4.629 -7.817 2.065 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.756 -5.158 1.495 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.915 -6.079 2.977 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.198 -3.829 2.440 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.465 -4.657 3.960 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.095 -4.739 2.451 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.497 -5.819 3.771 1.00 0.00 H new ATOM 39 N SER A 10 -5.862 -7.606 0.001 1.00 0.00 N ATOM 40 CA SER A 10 -6.297 -7.924 -1.311 1.00 0.00 C ATOM 41 C SER A 10 -6.434 -6.640 -2.117 1.00 0.00 C ATOM 42 O SER A 10 -7.197 -5.726 -1.804 1.00 0.00 O ATOM 43 CB SER A 10 -7.604 -8.699 -1.270 1.00 0.00 C ATOM 44 OG SER A 10 -8.718 -7.827 -1.182 1.00 0.00 O ATOM 0 H SER A 10 -6.471 -7.938 0.748 1.00 0.00 H new ATOM 0 HA SER A 10 -5.559 -8.564 -1.796 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.692 -9.315 -2.165 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.601 -9.376 -0.416 1.00 0.00 H new ATOM 0 HG SER A 10 -8.404 -6.901 -1.122 1.00 0.00 H new ATOM 50 N GLY A 11 -5.638 -6.647 -3.172 1.00 0.00 N ATOM 51 CA GLY A 11 -5.578 -5.539 -4.102 1.00 0.00 C ATOM 52 C GLY A 11 -4.425 -4.580 -3.852 1.00 0.00 C ATOM 53 O GLY A 11 -4.308 -3.568 -4.544 1.00 0.00 O ATOM 0 H GLY A 11 -5.017 -7.421 -3.406 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.496 -5.933 -5.115 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.515 -4.985 -4.051 1.00 0.00 H new ATOM 57 N CYS A 12 -3.579 -4.861 -2.854 1.00 0.00 N ATOM 58 CA CYS A 12 -2.469 -3.964 -2.545 1.00 0.00 C ATOM 59 C CYS A 12 -1.417 -3.977 -3.614 1.00 0.00 C ATOM 60 O CYS A 12 -0.950 -5.026 -4.059 1.00 0.00 O ATOM 61 CB CYS A 12 -1.759 -4.424 -1.297 1.00 0.00 C ATOM 62 SG CYS A 12 -0.379 -3.353 -0.783 1.00 0.00 S ATOM 0 H CYS A 12 -3.642 -5.687 -2.259 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.909 -2.972 -2.442 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.481 -4.482 -0.483 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.380 -5.433 -1.460 1.00 0.00 H new ATOM 67 N SER A 13 -1.012 -2.784 -3.969 1.00 0.00 N ATOM 68 CA SER A 13 0.025 -2.577 -4.919 1.00 0.00 C ATOM 69 C SER A 13 1.307 -3.204 -4.418 1.00 0.00 C ATOM 70 O SER A 13 1.745 -2.927 -3.303 1.00 0.00 O ATOM 71 CB SER A 13 0.172 -1.082 -5.153 1.00 0.00 C ATOM 72 OG SER A 13 1.149 -0.798 -6.139 1.00 0.00 O ATOM 0 H SER A 13 -1.407 -1.922 -3.594 1.00 0.00 H new ATOM 0 HA SER A 13 -0.216 -3.053 -5.870 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.787 -0.666 -5.461 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.446 -0.593 -4.218 1.00 0.00 H new ATOM 0 HG SER A 13 1.215 0.172 -6.264 1.00 0.00 H new ATOM 78 N GLY A 14 1.897 -4.058 -5.228 1.00 0.00 N ATOM 79 CA GLY A 14 3.124 -4.716 -4.826 1.00 0.00 C ATOM 80 C GLY A 14 4.201 -3.741 -4.413 1.00 0.00 C ATOM 81 O GLY A 14 5.158 -4.124 -3.744 1.00 0.00 O ATOM 0 H GLY A 14 1.554 -4.311 -6.155 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.914 -5.392 -3.997 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.490 -5.328 -5.651 1.00 0.00 H new ATOM 85 N ASP A 15 4.068 -2.480 -4.807 1.00 0.00 N ATOM 86 CA ASP A 15 5.068 -1.495 -4.448 1.00 0.00 C ATOM 87 C ASP A 15 5.003 -1.174 -2.973 1.00 0.00 C ATOM 88 O ASP A 15 5.976 -0.697 -2.389 1.00 0.00 O ATOM 89 CB ASP A 15 4.944 -0.219 -5.284 1.00 0.00 C ATOM 90 CG ASP A 15 6.246 0.557 -5.347 1.00 0.00 C ATOM 91 OD1 ASP A 15 7.293 -0.064 -5.627 1.00 0.00 O ATOM 92 OD2 ASP A 15 6.217 1.784 -5.118 1.00 0.00 O ATOM 0 H ASP A 15 3.291 -2.125 -5.365 1.00 0.00 H new ATOM 0 HA ASP A 15 6.042 -1.933 -4.666 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.629 -0.479 -6.295 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.165 0.416 -4.861 1.00 0.00 H new ATOM 97 N CYS A 16 3.860 -1.438 -2.367 1.00 0.00 N ATOM 98 CA CYS A 16 3.693 -1.173 -0.953 1.00 0.00 C ATOM 99 C CYS A 16 4.288 -2.337 -0.200 1.00 0.00 C ATOM 100 O CYS A 16 4.488 -2.293 1.013 1.00 0.00 O ATOM 101 CB CYS A 16 2.206 -1.098 -0.617 1.00 0.00 C ATOM 102 SG CYS A 16 1.208 -0.104 -1.784 1.00 0.00 S ATOM 0 H CYS A 16 3.040 -1.833 -2.829 1.00 0.00 H new ATOM 0 HA CYS A 16 4.175 -0.233 -0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.803 -2.110 -0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.094 -0.680 0.383 1.00 0.00 H new ATOM 107 N TYR A 17 4.571 -3.380 -0.964 1.00 0.00 N ATOM 108 CA TYR A 17 5.145 -4.589 -0.462 1.00 0.00 C ATOM 109 C TYR A 17 6.617 -4.337 -0.103 1.00 0.00 C ATOM 110 O TYR A 17 7.273 -3.543 -0.774 1.00 0.00 O ATOM 111 CB TYR A 17 5.007 -5.639 -1.567 1.00 0.00 C ATOM 112 CG TYR A 17 4.965 -7.060 -1.114 1.00 0.00 C ATOM 113 CD1 TYR A 17 6.087 -7.710 -0.638 1.00 0.00 C ATOM 114 CD2 TYR A 17 3.772 -7.755 -1.187 1.00 0.00 C ATOM 115 CE1 TYR A 17 6.021 -9.032 -0.235 1.00 0.00 C ATOM 116 CE2 TYR A 17 3.690 -9.068 -0.793 1.00 0.00 C ATOM 117 CZ TYR A 17 4.817 -9.707 -0.315 1.00 0.00 C ATOM 118 OH TYR A 17 4.741 -11.022 0.083 1.00 0.00 O ATOM 0 H TYR A 17 4.399 -3.396 -1.969 1.00 0.00 H new ATOM 0 HA TYR A 17 4.643 -4.937 0.441 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.097 -5.430 -2.129 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.842 -5.523 -2.258 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.026 -7.180 -0.580 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.889 -7.257 -1.560 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.902 -9.532 0.139 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.751 -9.597 -0.857 1.00 0.00 H new ATOM 0 HH TYR A 17 3.824 -11.347 -0.036 1.00 0.00 H new ATOM 128 N PRO A 18 7.182 -4.987 0.942 1.00 0.00 N ATOM 129 CA PRO A 18 6.508 -5.949 1.809 1.00 0.00 C ATOM 130 C PRO A 18 5.923 -5.294 3.053 1.00 0.00 C ATOM 131 O PRO A 18 5.502 -5.980 3.984 1.00 0.00 O ATOM 132 CB PRO A 18 7.662 -6.879 2.203 1.00 0.00 C ATOM 133 CG PRO A 18 8.855 -5.984 2.268 1.00 0.00 C ATOM 134 CD PRO A 18 8.582 -4.807 1.355 1.00 0.00 C ATOM 0 HA PRO A 18 5.665 -6.439 1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.474 -7.361 3.163 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.801 -7.673 1.469 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.027 -5.646 3.290 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.753 -6.516 1.952 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.725 -3.859 1.874 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.253 -4.805 0.496 1.00 0.00 H new ATOM 142 N GLU A 19 5.896 -3.964 3.071 1.00 0.00 N ATOM 143 CA GLU A 19 5.357 -3.255 4.217 1.00 0.00 C ATOM 144 C GLU A 19 3.852 -3.497 4.282 1.00 0.00 C ATOM 145 O GLU A 19 3.299 -3.744 5.353 1.00 0.00 O ATOM 146 CB GLU A 19 5.725 -1.760 4.179 1.00 0.00 C ATOM 147 CG GLU A 19 7.219 -1.505 4.203 1.00 0.00 C ATOM 148 CD GLU A 19 7.816 -1.641 5.590 1.00 0.00 C ATOM 149 OE1 GLU A 19 7.664 -2.722 6.198 1.00 0.00 O ATOM 150 OE2 GLU A 19 8.438 -0.668 6.066 1.00 0.00 O ATOM 0 H GLU A 19 6.236 -3.368 2.316 1.00 0.00 H new ATOM 0 HA GLU A 19 5.804 -3.639 5.134 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.302 -1.313 3.279 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.265 -1.259 5.031 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.713 -2.205 3.529 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.418 -0.503 3.823 1.00 0.00 H new ATOM 157 N CYS A 20 3.215 -3.538 3.117 1.00 0.00 N ATOM 158 CA CYS A 20 1.806 -3.891 3.040 1.00 0.00 C ATOM 159 C CYS A 20 0.938 -2.961 3.882 1.00 0.00 C ATOM 160 O CYS A 20 -0.023 -3.399 4.516 1.00 0.00 O ATOM 161 CB CYS A 20 1.650 -5.329 3.524 1.00 0.00 C ATOM 162 SG CYS A 20 2.379 -6.589 2.428 1.00 0.00 S ATOM 0 H CYS A 20 3.651 -3.332 2.218 1.00 0.00 H new ATOM 0 HA CYS A 20 1.473 -3.790 2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.107 -5.417 4.510 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.588 -5.543 3.645 1.00 0.00 H new ATOM 167 N LYS A 21 1.269 -1.690 3.877 1.00 0.00 N ATOM 168 CA LYS A 21 0.525 -0.693 4.625 1.00 0.00 C ATOM 169 C LYS A 21 -0.850 -0.498 4.015 1.00 0.00 C ATOM 170 O LYS A 21 -0.962 -0.031 2.888 1.00 0.00 O ATOM 171 CB LYS A 21 1.304 0.622 4.674 1.00 0.00 C ATOM 172 CG LYS A 21 2.689 0.487 5.271 1.00 0.00 C ATOM 173 CD LYS A 21 3.747 1.036 4.326 1.00 0.00 C ATOM 174 CE LYS A 21 4.641 2.069 4.991 1.00 0.00 C ATOM 175 NZ LYS A 21 5.035 1.697 6.384 1.00 0.00 N ATOM 0 H LYS A 21 2.061 -1.314 3.355 1.00 0.00 H new ATOM 0 HA LYS A 21 0.391 -1.042 5.649 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.391 1.020 3.663 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.737 1.349 5.255 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.733 1.020 6.221 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.896 -0.562 5.484 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.360 0.214 3.955 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.259 1.485 3.461 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.540 2.203 4.390 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.124 3.029 5.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.991 2.055 6.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.363 2.115 7.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.026 0.662 6.483 1.00 0.00 H new ATOM 189 N PRO A 22 -1.918 -0.856 4.737 1.00 0.00 N ATOM 190 CA PRO A 22 -3.285 -0.720 4.232 1.00 0.00 C ATOM 191 C PRO A 22 -3.523 0.578 3.497 1.00 0.00 C ATOM 192 O PRO A 22 -4.315 0.639 2.568 1.00 0.00 O ATOM 193 CB PRO A 22 -4.128 -0.798 5.486 1.00 0.00 C ATOM 194 CG PRO A 22 -3.357 -1.722 6.366 1.00 0.00 C ATOM 195 CD PRO A 22 -1.886 -1.432 6.093 1.00 0.00 C ATOM 0 HA PRO A 22 -3.520 -1.487 3.494 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.255 0.182 5.946 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.126 -1.183 5.276 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.600 -1.554 7.415 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.597 -2.762 6.145 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.469 -0.735 6.820 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.280 -2.337 6.135 1.00 0.00 H new ATOM 203 N GLY A 23 -2.862 1.616 3.931 1.00 0.00 N ATOM 204 CA GLY A 23 -3.039 2.903 3.291 1.00 0.00 C ATOM 205 C GLY A 23 -2.505 2.907 1.885 1.00 0.00 C ATOM 206 O GLY A 23 -3.120 3.450 0.981 1.00 0.00 O ATOM 0 H GLY A 23 -2.205 1.605 4.711 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.098 3.160 3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.532 3.672 3.874 1.00 0.00 H new ATOM 210 N CYS A 24 -1.389 2.249 1.685 1.00 0.00 N ATOM 211 CA CYS A 24 -0.837 2.153 0.346 1.00 0.00 C ATOM 212 C CYS A 24 -1.529 1.015 -0.374 1.00 0.00 C ATOM 213 O CYS A 24 -1.735 1.045 -1.587 1.00 0.00 O ATOM 214 CB CYS A 24 0.676 1.926 0.387 1.00 0.00 C ATOM 215 SG CYS A 24 1.485 1.833 -1.237 1.00 0.00 S ATOM 0 H CYS A 24 -0.851 1.779 2.413 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.007 3.089 -0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.134 2.734 0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.875 1.001 0.928 1.00 0.00 H new ATOM 220 N CYS A 25 -1.870 0.009 0.407 1.00 0.00 N ATOM 221 CA CYS A 25 -2.522 -1.167 -0.070 1.00 0.00 C ATOM 222 C CYS A 25 -3.922 -0.920 -0.603 1.00 0.00 C ATOM 223 O CYS A 25 -4.255 -1.325 -1.717 1.00 0.00 O ATOM 224 CB CYS A 25 -2.455 -2.231 1.032 1.00 0.00 C ATOM 225 SG CYS A 25 -0.813 -2.968 1.155 1.00 0.00 S ATOM 0 H CYS A 25 -1.692 -0.001 1.411 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.994 -1.534 -0.950 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.724 -1.781 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.189 -3.011 0.829 1.00 0.00 H new ATOM 230 N GLY A 26 -4.744 -0.309 0.213 1.00 0.00 N ATOM 231 CA GLY A 26 -6.118 -0.078 -0.171 1.00 0.00 C ATOM 232 C GLY A 26 -6.499 1.358 -0.490 1.00 0.00 C ATOM 233 O GLY A 26 -7.586 1.585 -1.023 1.00 0.00 O ATOM 0 H GLY A 26 -4.491 0.035 1.139 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.336 -0.691 -1.045 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.762 -0.431 0.635 1.00 0.00 H new ATOM 237 N GLN A 27 -5.695 2.343 -0.099 1.00 0.00 N ATOM 238 CA GLN A 27 -6.106 3.716 -0.301 1.00 0.00 C ATOM 239 C GLN A 27 -4.964 4.719 -0.291 1.00 0.00 C ATOM 240 O GLN A 27 -4.323 4.973 0.725 1.00 0.00 O ATOM 241 CB GLN A 27 -7.119 4.034 0.789 1.00 0.00 C ATOM 242 CG GLN A 27 -6.542 4.548 2.102 1.00 0.00 C ATOM 243 CD GLN A 27 -7.608 4.686 3.175 1.00 0.00 C ATOM 244 OE1 GLN A 27 -8.795 4.808 2.873 1.00 0.00 O ATOM 245 NE2 GLN A 27 -7.191 4.665 4.437 1.00 0.00 N ATOM 0 H GLN A 27 -4.785 2.217 0.345 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.534 3.808 -1.299 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.816 4.778 0.405 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.697 3.133 0.996 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.765 3.867 2.448 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.067 5.515 1.936 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.198 4.562 4.644 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.864 4.752 5.198 1.00 0.00 H new ATOM 254 N VAL A 28 -4.772 5.328 -1.450 1.00 0.00 N ATOM 255 CA VAL A 28 -3.778 6.353 -1.675 1.00 0.00 C ATOM 256 C VAL A 28 -4.480 7.693 -1.751 1.00 0.00 C ATOM 257 O VAL A 28 -5.161 7.989 -2.734 1.00 0.00 O ATOM 258 CB VAL A 28 -3.064 6.139 -3.027 1.00 0.00 C ATOM 259 CG1 VAL A 28 -1.977 7.183 -3.247 1.00 0.00 C ATOM 260 CG2 VAL A 28 -2.504 4.728 -3.134 1.00 0.00 C ATOM 0 H VAL A 28 -5.322 5.113 -2.282 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.052 6.314 -0.863 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.804 6.262 -3.817 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.492 7.007 -4.207 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.422 8.178 -3.243 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.238 7.113 -2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.007 4.606 -4.096 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.787 4.559 -2.331 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.317 4.007 -3.052 1.00 0.00 H new