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= 0.249 USER MOD Single : A 10 SER OG : rot -3:sc= 0.352! 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+ 155:sc= -3.84! (180deg=-4.69!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 7 0.778 -11.291 3.506 1.00 0.00 N ATOM 2 CA THR A 7 0.843 -10.281 2.416 1.00 0.00 C ATOM 3 C THR A 7 0.106 -9.020 2.761 1.00 0.00 C ATOM 4 O THR A 7 -0.371 -8.811 3.877 1.00 0.00 O ATOM 5 CB THR A 7 0.253 -10.867 1.127 1.00 0.00 C ATOM 6 OG1 THR A 7 0.562 -10.036 0.022 1.00 0.00 O ATOM 7 CG2 THR A 7 -1.255 -11.036 1.155 1.00 0.00 C ATOM 0 HA THR A 7 1.894 -10.029 2.276 1.00 0.00 H new ATOM 0 HB THR A 7 0.704 -11.855 1.036 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.181 -10.422 -0.794 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.592 -11.455 0.207 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.531 -11.708 1.968 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.727 -10.066 1.311 1.00 0.00 H new ATOM 15 N CYS A 8 0.012 -8.211 1.746 1.00 0.00 N ATOM 16 CA CYS A 8 -0.666 -6.960 1.793 1.00 0.00 C ATOM 17 C CYS A 8 -2.116 -7.238 1.486 1.00 0.00 C ATOM 18 O CYS A 8 -2.414 -8.215 0.798 1.00 0.00 O ATOM 19 CB CYS A 8 -0.060 -6.040 0.764 1.00 0.00 C ATOM 20 SG CYS A 8 1.764 -6.027 0.704 1.00 0.00 S ATOM 0 H CYS A 8 0.421 -8.416 0.835 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.578 -6.480 2.768 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.437 -6.323 -0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.408 -5.025 0.959 1.00 0.00 H new ATOM 25 N PRO A 9 -3.058 -6.468 2.025 1.00 0.00 N ATOM 26 CA PRO A 9 -4.441 -6.768 1.814 1.00 0.00 C ATOM 27 C PRO A 9 -4.804 -6.908 0.377 1.00 0.00 C ATOM 28 O PRO A 9 -4.063 -6.540 -0.535 1.00 0.00 O ATOM 29 CB PRO A 9 -5.223 -5.603 2.403 1.00 0.00 C ATOM 30 CG PRO A 9 -4.227 -4.693 3.031 1.00 0.00 C ATOM 31 CD PRO A 9 -2.867 -5.341 2.934 1.00 0.00 C ATOM 0 HA PRO A 9 -4.668 -7.726 2.282 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.787 -5.084 1.628 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.945 -5.955 3.140 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.224 -3.727 2.527 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.486 -4.508 4.073 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.123 -4.644 2.550 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.517 -5.675 3.911 1.00 0.00 H new ATOM 39 N SER A 10 -5.908 -7.573 0.214 1.00 0.00 N ATOM 40 CA SER A 10 -6.350 -7.929 -1.085 1.00 0.00 C ATOM 41 C SER A 10 -6.479 -6.671 -1.931 1.00 0.00 C ATOM 42 O SER A 10 -7.235 -5.742 -1.646 1.00 0.00 O ATOM 43 CB SER A 10 -7.663 -8.692 -1.018 1.00 0.00 C ATOM 44 OG SER A 10 -8.772 -7.809 -0.992 1.00 0.00 O ATOM 0 H SER A 10 -6.517 -7.878 0.974 1.00 0.00 H new ATOM 0 HA SER A 10 -5.619 -8.591 -1.549 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.744 -9.356 -1.879 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.675 -9.321 -0.128 1.00 0.00 H new ATOM 0 HG SER A 10 -8.452 -6.883 -0.973 1.00 0.00 H new ATOM 50 N GLY A 11 -5.687 -6.716 -2.986 1.00 0.00 N ATOM 51 CA GLY A 11 -5.623 -5.640 -3.953 1.00 0.00 C ATOM 52 C GLY A 11 -4.460 -4.681 -3.740 1.00 0.00 C ATOM 53 O GLY A 11 -4.338 -3.696 -4.469 1.00 0.00 O ATOM 0 H GLY A 11 -5.070 -7.501 -3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.548 -6.068 -4.953 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.556 -5.077 -3.916 1.00 0.00 H new ATOM 57 N CYS A 12 -3.613 -4.934 -2.736 1.00 0.00 N ATOM 58 CA CYS A 12 -2.494 -4.034 -2.463 1.00 0.00 C ATOM 59 C CYS A 12 -1.448 -4.096 -3.536 1.00 0.00 C ATOM 60 O CYS A 12 -0.991 -5.165 -3.941 1.00 0.00 O ATOM 61 CB CYS A 12 -1.781 -4.453 -1.202 1.00 0.00 C ATOM 62 SG CYS A 12 -0.373 -3.387 -0.749 1.00 0.00 S ATOM 0 H CYS A 12 -3.680 -5.738 -2.112 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.926 -3.036 -2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.496 -4.460 -0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.424 -5.476 -1.323 1.00 0.00 H new ATOM 67 N SER A 13 -1.034 -2.922 -3.937 1.00 0.00 N ATOM 68 CA SER A 13 0.000 -2.761 -4.897 1.00 0.00 C ATOM 69 C SER A 13 1.276 -3.382 -4.374 1.00 0.00 C ATOM 70 O SER A 13 1.718 -3.071 -3.272 1.00 0.00 O ATOM 71 CB SER A 13 0.162 -1.277 -5.186 1.00 0.00 C ATOM 72 OG SER A 13 1.143 -1.041 -6.182 1.00 0.00 O ATOM 0 H SER A 13 -1.420 -2.043 -3.593 1.00 0.00 H new ATOM 0 HA SER A 13 -0.249 -3.268 -5.829 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.793 -0.863 -5.510 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.441 -0.756 -4.270 1.00 0.00 H new ATOM 0 HG SER A 13 1.220 -0.077 -6.344 1.00 0.00 H new ATOM 78 N GLY A 14 1.857 -4.269 -5.155 1.00 0.00 N ATOM 79 CA GLY A 14 3.077 -4.922 -4.731 1.00 0.00 C ATOM 80 C GLY A 14 4.164 -3.939 -4.363 1.00 0.00 C ATOM 81 O GLY A 14 5.126 -4.303 -3.692 1.00 0.00 O ATOM 0 H GLY A 14 1.511 -4.551 -6.072 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.864 -5.560 -3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.434 -5.571 -5.531 1.00 0.00 H new ATOM 85 N ASP A 15 4.034 -2.691 -4.799 1.00 0.00 N ATOM 86 CA ASP A 15 5.043 -1.702 -4.482 1.00 0.00 C ATOM 87 C ASP A 15 4.994 -1.331 -3.020 1.00 0.00 C ATOM 88 O ASP A 15 5.979 -0.851 -2.460 1.00 0.00 O ATOM 89 CB ASP A 15 4.923 -0.454 -5.361 1.00 0.00 C ATOM 90 CG ASP A 15 6.225 0.318 -5.442 1.00 0.00 C ATOM 91 OD1 ASP A 15 6.484 1.140 -4.536 1.00 0.00 O ATOM 92 OD2 ASP A 15 6.987 0.101 -6.407 1.00 0.00 O ATOM 0 H ASP A 15 3.254 -2.350 -5.361 1.00 0.00 H new ATOM 0 HA ASP A 15 6.012 -2.155 -4.693 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.614 -0.747 -6.364 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.142 0.195 -4.963 1.00 0.00 H new ATOM 97 N CYS A 16 3.854 -1.559 -2.396 1.00 0.00 N ATOM 98 CA CYS A 16 3.706 -1.247 -0.990 1.00 0.00 C ATOM 99 C CYS A 16 4.297 -2.397 -0.210 1.00 0.00 C ATOM 100 O CYS A 16 4.517 -2.320 0.998 1.00 0.00 O ATOM 101 CB CYS A 16 2.224 -1.137 -0.633 1.00 0.00 C ATOM 102 SG CYS A 16 1.218 -0.163 -1.813 1.00 0.00 S ATOM 0 H CYS A 16 3.024 -1.956 -2.837 1.00 0.00 H new ATOM 0 HA CYS A 16 4.202 -0.304 -0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.806 -2.141 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.136 -0.687 0.356 1.00 0.00 H new ATOM 107 N TYR A 17 4.552 -3.471 -0.946 1.00 0.00 N ATOM 108 CA TYR A 17 5.118 -4.673 -0.418 1.00 0.00 C ATOM 109 C TYR A 17 6.601 -4.439 -0.092 1.00 0.00 C ATOM 110 O TYR A 17 7.256 -3.661 -0.786 1.00 0.00 O ATOM 111 CB TYR A 17 4.950 -5.756 -1.488 1.00 0.00 C ATOM 112 CG TYR A 17 4.903 -7.163 -0.988 1.00 0.00 C ATOM 113 CD1 TYR A 17 6.029 -7.811 -0.523 1.00 0.00 C ATOM 114 CD2 TYR A 17 3.699 -7.842 -1.003 1.00 0.00 C ATOM 115 CE1 TYR A 17 5.958 -9.117 -0.072 1.00 0.00 C ATOM 116 CE2 TYR A 17 3.610 -9.140 -0.560 1.00 0.00 C ATOM 117 CZ TYR A 17 4.743 -9.778 -0.093 1.00 0.00 C ATOM 118 OH TYR A 17 4.662 -11.078 0.353 1.00 0.00 O ATOM 0 H TYR A 17 4.361 -3.516 -1.947 1.00 0.00 H new ATOM 0 HA TYR A 17 4.623 -4.981 0.503 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.031 -5.556 -2.040 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.773 -5.670 -2.197 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.976 -7.293 -0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.813 -7.344 -1.369 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.843 -9.616 0.293 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.662 -9.657 -0.577 1.00 0.00 H new ATOM 0 HH TYR A 17 3.738 -11.395 0.272 1.00 0.00 H new ATOM 128 N PRO A 18 7.176 -5.088 0.945 1.00 0.00 N ATOM 129 CA PRO A 18 6.499 -6.030 1.836 1.00 0.00 C ATOM 130 C PRO A 18 5.939 -5.345 3.076 1.00 0.00 C ATOM 131 O PRO A 18 5.517 -6.008 4.024 1.00 0.00 O ATOM 132 CB PRO A 18 7.647 -6.975 2.225 1.00 0.00 C ATOM 133 CG PRO A 18 8.865 -6.108 2.235 1.00 0.00 C ATOM 134 CD PRO A 18 8.585 -4.926 1.331 1.00 0.00 C ATOM 0 HA PRO A 18 5.642 -6.517 1.370 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.474 -7.427 3.202 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.748 -7.791 1.510 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.089 -5.772 3.248 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.735 -6.663 1.883 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.749 -3.981 1.849 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.239 -4.929 0.459 1.00 0.00 H new ATOM 142 N GLU A 19 5.939 -4.017 3.068 1.00 0.00 N ATOM 143 CA GLU A 19 5.427 -3.265 4.201 1.00 0.00 C ATOM 144 C GLU A 19 3.917 -3.451 4.297 1.00 0.00 C ATOM 145 O GLU A 19 3.370 -3.644 5.380 1.00 0.00 O ATOM 146 CB GLU A 19 5.831 -1.787 4.123 1.00 0.00 C ATOM 147 CG GLU A 19 7.330 -1.563 4.123 1.00 0.00 C ATOM 148 CD GLU A 19 7.962 -1.827 5.475 1.00 0.00 C ATOM 149 OE1 GLU A 19 7.774 -0.999 6.390 1.00 0.00 O ATOM 150 OE2 GLU A 19 8.648 -2.861 5.617 1.00 0.00 O ATOM 0 H GLU A 19 6.285 -3.446 2.297 1.00 0.00 H new ATOM 0 HA GLU A 19 5.874 -3.651 5.117 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.408 -1.351 3.218 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.393 -1.255 4.968 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.790 -2.213 3.379 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.540 -0.536 3.823 1.00 0.00 H new ATOM 157 N CYS A 20 3.263 -3.495 3.146 1.00 0.00 N ATOM 158 CA CYS A 20 1.841 -3.791 3.099 1.00 0.00 C ATOM 159 C CYS A 20 1.003 -2.811 3.918 1.00 0.00 C ATOM 160 O CYS A 20 0.036 -3.213 4.567 1.00 0.00 O ATOM 161 CB CYS A 20 1.640 -5.207 3.629 1.00 0.00 C ATOM 162 SG CYS A 20 2.346 -6.521 2.583 1.00 0.00 S ATOM 0 H CYS A 20 3.693 -3.330 2.236 1.00 0.00 H new ATOM 0 HA CYS A 20 1.505 -3.697 2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.084 -5.275 4.622 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.571 -5.389 3.744 1.00 0.00 H new ATOM 167 N LYS A 21 1.347 -1.538 3.878 1.00 0.00 N ATOM 168 CA LYS A 21 0.593 -0.530 4.607 1.00 0.00 C ATOM 169 C LYS A 21 -0.785 -0.373 3.990 1.00 0.00 C ATOM 170 O LYS A 21 -0.900 0.037 2.840 1.00 0.00 O ATOM 171 CB LYS A 21 1.325 0.811 4.606 1.00 0.00 C ATOM 172 CG LYS A 21 2.609 0.837 5.400 1.00 0.00 C ATOM 173 CD LYS A 21 3.285 2.178 5.204 1.00 0.00 C ATOM 174 CE LYS A 21 4.759 2.034 4.877 1.00 0.00 C ATOM 175 NZ LYS A 21 5.405 0.968 5.685 1.00 0.00 N ATOM 0 H LYS A 21 2.141 -1.176 3.351 1.00 0.00 H new ATOM 0 HA LYS A 21 0.491 -0.858 5.641 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.547 1.086 3.575 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.655 1.574 5.002 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.401 0.672 6.457 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.269 0.032 5.075 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.787 2.720 4.400 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.172 2.776 6.108 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.875 1.807 3.817 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.265 2.983 5.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.239 0.607 5.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.699 1.358 6.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.730 0.192 5.839 1.00 0.00 H new ATOM 189 N PRO A 22 -1.851 -0.702 4.727 1.00 0.00 N ATOM 190 CA PRO A 22 -3.219 -0.598 4.210 1.00 0.00 C ATOM 191 C PRO A 22 -3.471 0.678 3.440 1.00 0.00 C ATOM 192 O PRO A 22 -4.253 0.703 2.502 1.00 0.00 O ATOM 193 CB PRO A 22 -4.070 -0.657 5.459 1.00 0.00 C ATOM 194 CG PRO A 22 -3.287 -1.532 6.375 1.00 0.00 C ATOM 195 CD PRO A 22 -1.820 -1.215 6.107 1.00 0.00 C ATOM 0 HA PRO A 22 -3.438 -1.387 3.491 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.225 0.334 5.886 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.056 -1.073 5.253 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.545 -1.337 7.416 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.500 -2.584 6.186 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.431 -0.475 6.806 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.191 -2.100 6.197 1.00 0.00 H new ATOM 203 N GLY A 23 -2.826 1.736 3.850 1.00 0.00 N ATOM 204 CA GLY A 23 -3.011 3.005 3.174 1.00 0.00 C ATOM 205 C GLY A 23 -2.475 2.974 1.768 1.00 0.00 C ATOM 206 O GLY A 23 -3.091 3.491 0.850 1.00 0.00 O ATOM 0 H GLY A 23 -2.176 1.753 4.636 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.072 3.254 3.153 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.510 3.793 3.737 1.00 0.00 H new ATOM 210 N CYS A 24 -1.354 2.316 1.581 1.00 0.00 N ATOM 211 CA CYS A 24 -0.799 2.190 0.243 1.00 0.00 C ATOM 212 C CYS A 24 -1.488 1.035 -0.448 1.00 0.00 C ATOM 213 O CYS A 24 -1.698 1.037 -1.661 1.00 0.00 O ATOM 214 CB CYS A 24 0.715 1.963 0.288 1.00 0.00 C ATOM 215 SG CYS A 24 1.521 1.790 -1.333 1.00 0.00 S ATOM 0 H CYS A 24 -0.813 1.866 2.319 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.968 3.115 -0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.176 2.797 0.818 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.914 1.065 0.873 1.00 0.00 H new ATOM 220 N CYS A 25 -1.828 0.049 0.357 1.00 0.00 N ATOM 221 CA CYS A 25 -2.480 -1.136 -0.087 1.00 0.00 C ATOM 222 C CYS A 25 -3.880 -0.905 -0.627 1.00 0.00 C ATOM 223 O CYS A 25 -4.208 -1.332 -1.733 1.00 0.00 O ATOM 224 CB CYS A 25 -2.413 -2.173 1.043 1.00 0.00 C ATOM 225 SG CYS A 25 -0.772 -2.916 1.177 1.00 0.00 S ATOM 0 H CYS A 25 -1.648 0.064 1.361 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.951 -1.525 -0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.675 -1.698 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.152 -2.954 0.864 1.00 0.00 H new ATOM 230 N GLY A 26 -4.708 -0.281 0.172 1.00 0.00 N ATOM 231 CA GLY A 26 -6.079 -0.064 -0.224 1.00 0.00 C ATOM 232 C GLY A 26 -6.464 1.362 -0.577 1.00 0.00 C ATOM 233 O GLY A 26 -7.548 1.572 -1.121 1.00 0.00 O ATOM 0 H GLY A 26 -4.462 0.083 1.092 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.290 -0.698 -1.085 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.726 -0.402 0.586 1.00 0.00 H new ATOM 237 N GLN A 27 -5.666 2.357 -0.203 1.00 0.00 N ATOM 238 CA GLN A 27 -6.078 3.726 -0.436 1.00 0.00 C ATOM 239 C GLN A 27 -4.942 4.737 -0.429 1.00 0.00 C ATOM 240 O GLN A 27 -4.284 4.972 0.580 1.00 0.00 O ATOM 241 CB GLN A 27 -7.096 4.061 0.642 1.00 0.00 C ATOM 242 CG GLN A 27 -6.508 4.614 1.931 1.00 0.00 C ATOM 243 CD GLN A 27 -7.475 4.518 3.094 1.00 0.00 C ATOM 244 OE1 GLN A 27 -7.556 3.489 3.766 1.00 0.00 O ATOM 245 NE2 GLN A 27 -8.217 5.591 3.336 1.00 0.00 N ATOM 0 H GLN A 27 -4.759 2.243 0.249 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.494 3.795 -1.441 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.802 4.788 0.241 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.664 3.161 0.876 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.596 4.069 2.174 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.226 5.656 1.781 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.117 6.422 2.753 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.888 5.585 4.105 1.00 0.00 H new ATOM 254 N VAL A 28 -4.773 5.375 -1.574 1.00 0.00 N ATOM 255 CA VAL A 28 -3.785 6.409 -1.781 1.00 0.00 C ATOM 256 C VAL A 28 -4.496 7.746 -1.823 1.00 0.00 C ATOM 257 O VAL A 28 -5.181 8.062 -2.797 1.00 0.00 O ATOM 258 CB VAL A 28 -3.076 6.225 -3.138 1.00 0.00 C ATOM 259 CG1 VAL A 28 -1.992 7.278 -3.338 1.00 0.00 C ATOM 260 CG2 VAL A 28 -2.512 4.819 -3.267 1.00 0.00 C ATOM 0 H VAL A 28 -5.335 5.181 -2.403 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.054 6.359 -0.974 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.816 6.361 -3.927 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.509 7.124 -4.303 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.440 8.271 -3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.251 7.193 -2.543 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.017 4.713 -4.232 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.792 4.641 -2.468 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.322 4.094 -3.193 1.00 0.00 H new