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= 0.256 USER MOD Single : A 10 SER OG : rot -3:sc= 0.527! 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+ 150:sc= -1.85 (180deg=-3.18!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 7 0.643 -11.372 3.326 1.00 0.00 N ATOM 2 CA THR A 7 0.723 -10.345 2.249 1.00 0.00 C ATOM 3 C THR A 7 0.002 -9.076 2.606 1.00 0.00 C ATOM 4 O THR A 7 -0.484 -8.875 3.720 1.00 0.00 O ATOM 5 CB THR A 7 0.133 -10.901 0.946 1.00 0.00 C ATOM 6 OG1 THR A 7 0.492 -10.078 -0.149 1.00 0.00 O ATOM 7 CG2 THR A 7 -1.382 -11.013 0.949 1.00 0.00 C ATOM 0 HA THR A 7 1.779 -10.107 2.121 1.00 0.00 H new ATOM 0 HB THR A 7 0.548 -11.905 0.856 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.110 -10.446 -0.973 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.719 -11.414 -0.007 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.696 -11.679 1.753 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.819 -10.027 1.103 1.00 0.00 H new ATOM 15 N CYS A 8 -0.070 -8.251 1.601 1.00 0.00 N ATOM 16 CA CYS A 8 -0.727 -6.989 1.659 1.00 0.00 C ATOM 17 C CYS A 8 -2.179 -7.235 1.333 1.00 0.00 C ATOM 18 O CYS A 8 -2.488 -8.195 0.625 1.00 0.00 O ATOM 19 CB CYS A 8 -0.095 -6.064 0.652 1.00 0.00 C ATOM 20 SG CYS A 8 1.730 -6.078 0.613 1.00 0.00 S ATOM 0 H CYS A 8 0.343 -8.451 0.690 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.640 -6.527 2.642 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.465 -6.326 -0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.429 -5.047 0.858 1.00 0.00 H new ATOM 25 N PRO A 9 -3.111 -6.455 1.874 1.00 0.00 N ATOM 26 CA PRO A 9 -4.497 -6.724 1.641 1.00 0.00 C ATOM 27 C PRO A 9 -4.846 -6.833 0.199 1.00 0.00 C ATOM 28 O PRO A 9 -4.084 -6.475 -0.699 1.00 0.00 O ATOM 29 CB PRO A 9 -5.263 -5.554 2.240 1.00 0.00 C ATOM 30 CG PRO A 9 -4.257 -4.674 2.893 1.00 0.00 C ATOM 31 CD PRO A 9 -2.910 -5.346 2.803 1.00 0.00 C ATOM 0 HA PRO A 9 -4.748 -7.685 2.090 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.808 -5.012 1.467 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.999 -5.903 2.964 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.229 -3.701 2.403 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.525 -4.499 3.935 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.147 -4.658 2.439 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.579 -5.702 3.779 1.00 0.00 H new ATOM 39 N SER A 10 -5.967 -7.461 0.016 1.00 0.00 N ATOM 40 CA SER A 10 -6.407 -7.785 -1.292 1.00 0.00 C ATOM 41 C SER A 10 -6.490 -6.511 -2.121 1.00 0.00 C ATOM 42 O SER A 10 -7.221 -5.564 -1.828 1.00 0.00 O ATOM 43 CB SER A 10 -7.743 -8.510 -1.246 1.00 0.00 C ATOM 44 OG SER A 10 -8.825 -7.595 -1.209 1.00 0.00 O ATOM 0 H SER A 10 -6.592 -7.758 0.765 1.00 0.00 H new ATOM 0 HA SER A 10 -5.692 -8.461 -1.761 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.839 -9.155 -2.119 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.779 -9.155 -0.368 1.00 0.00 H new ATOM 0 HG SER A 10 -8.478 -6.679 -1.175 1.00 0.00 H new ATOM 50 N GLY A 11 -5.693 -6.565 -3.172 1.00 0.00 N ATOM 51 CA GLY A 11 -5.589 -5.478 -4.122 1.00 0.00 C ATOM 52 C GLY A 11 -4.405 -4.550 -3.885 1.00 0.00 C ATOM 53 O GLY A 11 -4.253 -3.559 -4.598 1.00 0.00 O ATOM 0 H GLY A 11 -5.100 -7.366 -3.389 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.514 -5.895 -5.126 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.507 -4.892 -4.088 1.00 0.00 H new ATOM 57 N CYS A 12 -3.576 -4.837 -2.876 1.00 0.00 N ATOM 58 CA CYS A 12 -2.441 -3.967 -2.579 1.00 0.00 C ATOM 59 C CYS A 12 -1.382 -4.036 -3.638 1.00 0.00 C ATOM 60 O CYS A 12 -0.942 -5.108 -4.053 1.00 0.00 O ATOM 61 CB CYS A 12 -1.756 -4.417 -1.314 1.00 0.00 C ATOM 62 SG CYS A 12 -0.338 -3.384 -0.820 1.00 0.00 S ATOM 0 H CYS A 12 -3.668 -5.648 -2.264 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.852 -2.960 -2.504 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.485 -4.425 -0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.414 -5.444 -1.445 1.00 0.00 H new ATOM 67 N SER A 13 -0.938 -2.863 -4.015 1.00 0.00 N ATOM 68 CA SER A 13 0.114 -2.708 -4.955 1.00 0.00 C ATOM 69 C SER A 13 1.370 -3.359 -4.423 1.00 0.00 C ATOM 70 O SER A 13 1.798 -3.075 -3.307 1.00 0.00 O ATOM 71 CB SER A 13 0.311 -1.223 -5.219 1.00 0.00 C ATOM 72 OG SER A 13 1.318 -0.993 -6.189 1.00 0.00 O ATOM 0 H SER A 13 -1.312 -1.981 -3.664 1.00 0.00 H new ATOM 0 HA SER A 13 -0.132 -3.197 -5.898 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.628 -0.786 -5.558 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.579 -0.720 -4.290 1.00 0.00 H new ATOM 0 HG SER A 13 1.417 -0.029 -6.335 1.00 0.00 H new ATOM 78 N GLY A 14 1.952 -4.239 -5.211 1.00 0.00 N ATOM 79 CA GLY A 14 3.156 -4.914 -4.778 1.00 0.00 C ATOM 80 C GLY A 14 4.248 -3.953 -4.374 1.00 0.00 C ATOM 81 O GLY A 14 5.194 -4.341 -3.693 1.00 0.00 O ATOM 0 H GLY A 14 1.618 -4.500 -6.139 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.920 -5.565 -3.936 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.519 -5.553 -5.583 1.00 0.00 H new ATOM 85 N ASP A 15 4.140 -2.696 -4.789 1.00 0.00 N ATOM 86 CA ASP A 15 5.155 -1.725 -4.436 1.00 0.00 C ATOM 87 C ASP A 15 5.084 -1.374 -2.968 1.00 0.00 C ATOM 88 O ASP A 15 6.065 -0.915 -2.383 1.00 0.00 O ATOM 89 CB ASP A 15 5.075 -0.463 -5.301 1.00 0.00 C ATOM 90 CG ASP A 15 6.413 0.242 -5.407 1.00 0.00 C ATOM 91 OD1 ASP A 15 7.451 -0.416 -5.184 1.00 0.00 O ATOM 92 OD2 ASP A 15 6.423 1.454 -5.712 1.00 0.00 O ATOM 0 H ASP A 15 3.374 -2.335 -5.358 1.00 0.00 H new ATOM 0 HA ASP A 15 6.121 -2.190 -4.633 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.726 -0.729 -6.299 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.338 0.220 -4.878 1.00 0.00 H new ATOM 97 N CYS A 16 3.928 -1.589 -2.367 1.00 0.00 N ATOM 98 CA CYS A 16 3.757 -1.288 -0.958 1.00 0.00 C ATOM 99 C CYS A 16 4.314 -2.454 -0.178 1.00 0.00 C ATOM 100 O CYS A 16 4.504 -2.395 1.036 1.00 0.00 O ATOM 101 CB CYS A 16 2.270 -1.160 -0.627 1.00 0.00 C ATOM 102 SG CYS A 16 1.303 -0.130 -1.795 1.00 0.00 S ATOM 0 H CYS A 16 3.100 -1.968 -2.828 1.00 0.00 H new ATOM 0 HA CYS A 16 4.263 -0.355 -0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.832 -2.158 -0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.171 -0.739 0.373 1.00 0.00 H new ATOM 107 N TYR A 17 4.578 -3.520 -0.922 1.00 0.00 N ATOM 108 CA TYR A 17 5.119 -4.738 -0.399 1.00 0.00 C ATOM 109 C TYR A 17 6.594 -4.528 -0.029 1.00 0.00 C ATOM 110 O TYR A 17 7.279 -3.752 -0.694 1.00 0.00 O ATOM 111 CB TYR A 17 4.965 -5.798 -1.496 1.00 0.00 C ATOM 112 CG TYR A 17 4.889 -7.214 -1.029 1.00 0.00 C ATOM 113 CD1 TYR A 17 6.001 -7.887 -0.560 1.00 0.00 C ATOM 114 CD2 TYR A 17 3.676 -7.877 -1.077 1.00 0.00 C ATOM 115 CE1 TYR A 17 5.905 -9.201 -0.141 1.00 0.00 C ATOM 116 CE2 TYR A 17 3.567 -9.182 -0.666 1.00 0.00 C ATOM 117 CZ TYR A 17 4.684 -9.845 -0.196 1.00 0.00 C ATOM 118 OH TYR A 17 4.580 -11.152 0.220 1.00 0.00 O ATOM 0 H TYR A 17 4.413 -3.548 -1.928 1.00 0.00 H new ATOM 0 HA TYR A 17 4.600 -5.057 0.505 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.063 -5.575 -2.066 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.806 -5.707 -2.183 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.955 -7.382 -0.520 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.801 -7.360 -1.443 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.778 -9.720 0.227 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.614 -9.687 -0.710 1.00 0.00 H new ATOM 0 HH TYR A 17 3.654 -11.455 0.117 1.00 0.00 H new ATOM 128 N PRO A 18 7.135 -5.200 1.015 1.00 0.00 N ATOM 129 CA PRO A 18 6.425 -6.146 1.876 1.00 0.00 C ATOM 130 C PRO A 18 5.840 -5.464 3.108 1.00 0.00 C ATOM 131 O PRO A 18 5.390 -6.128 4.043 1.00 0.00 O ATOM 132 CB PRO A 18 7.555 -7.098 2.289 1.00 0.00 C ATOM 133 CG PRO A 18 8.753 -6.213 2.398 1.00 0.00 C ATOM 134 CD PRO A 18 8.537 -5.061 1.440 1.00 0.00 C ATOM 0 HA PRO A 18 5.579 -6.624 1.383 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.335 -7.591 3.236 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.705 -7.884 1.549 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.873 -5.849 3.419 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.661 -6.760 2.146 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.712 -4.101 1.926 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.218 -5.117 0.591 1.00 0.00 H new ATOM 142 N GLU A 19 5.854 -4.135 3.104 1.00 0.00 N ATOM 143 CA GLU A 19 5.328 -3.375 4.227 1.00 0.00 C ATOM 144 C GLU A 19 3.821 -3.561 4.297 1.00 0.00 C ATOM 145 O GLU A 19 3.257 -3.776 5.368 1.00 0.00 O ATOM 146 CB GLU A 19 5.725 -1.896 4.122 1.00 0.00 C ATOM 147 CG GLU A 19 7.214 -1.679 4.123 1.00 0.00 C ATOM 148 CD GLU A 19 7.664 -0.674 3.079 1.00 0.00 C ATOM 149 OE1 GLU A 19 7.590 0.541 3.357 1.00 0.00 O ATOM 150 OE2 GLU A 19 8.088 -1.103 1.986 1.00 0.00 O ATOM 0 H GLU A 19 6.222 -3.567 2.340 1.00 0.00 H new ATOM 0 HA GLU A 19 5.762 -3.747 5.155 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.304 -1.478 3.208 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.284 -1.348 4.955 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.525 -1.335 5.109 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.715 -2.630 3.944 1.00 0.00 H new ATOM 157 N CYS A 20 3.194 -3.589 3.134 1.00 0.00 N ATOM 158 CA CYS A 20 1.775 -3.890 3.052 1.00 0.00 C ATOM 159 C CYS A 20 0.920 -2.926 3.871 1.00 0.00 C ATOM 160 O CYS A 20 -0.068 -3.336 4.482 1.00 0.00 O ATOM 161 CB CYS A 20 1.567 -5.314 3.552 1.00 0.00 C ATOM 162 SG CYS A 20 2.284 -6.609 2.490 1.00 0.00 S ATOM 0 H CYS A 20 3.643 -3.408 2.236 1.00 0.00 H new ATOM 0 HA CYS A 20 1.459 -3.782 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.999 -5.401 4.549 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.497 -5.497 3.651 1.00 0.00 H new ATOM 167 N LYS A 21 1.277 -1.657 3.877 1.00 0.00 N ATOM 168 CA LYS A 21 0.519 -0.661 4.613 1.00 0.00 C ATOM 169 C LYS A 21 -0.842 -0.470 3.965 1.00 0.00 C ATOM 170 O LYS A 21 -0.924 -0.018 2.829 1.00 0.00 O ATOM 171 CB LYS A 21 1.275 0.666 4.674 1.00 0.00 C ATOM 172 CG LYS A 21 2.549 0.639 5.494 1.00 0.00 C ATOM 173 CD LYS A 21 3.249 1.975 5.374 1.00 0.00 C ATOM 174 CE LYS A 21 4.729 1.835 5.057 1.00 0.00 C ATOM 175 NZ LYS A 21 5.412 0.850 5.943 1.00 0.00 N ATOM 0 H LYS A 21 2.088 -1.289 3.380 1.00 0.00 H new ATOM 0 HA LYS A 21 0.381 -1.013 5.635 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.521 0.974 3.658 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.612 1.427 5.086 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.319 0.429 6.538 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.203 -0.160 5.145 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.768 2.564 4.593 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.132 2.527 6.307 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.847 1.527 4.018 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.213 2.807 5.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.202 0.411 5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.775 1.336 6.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.735 0.115 6.231 1.00 0.00 H new ATOM 189 N PRO A 22 -1.928 -0.822 4.663 1.00 0.00 N ATOM 190 CA PRO A 22 -3.282 -0.694 4.119 1.00 0.00 C ATOM 191 C PRO A 22 -3.507 0.607 3.387 1.00 0.00 C ATOM 192 O PRO A 22 -4.276 0.673 2.438 1.00 0.00 O ATOM 193 CB PRO A 22 -4.162 -0.785 5.345 1.00 0.00 C ATOM 194 CG PRO A 22 -3.406 -1.695 6.253 1.00 0.00 C ATOM 195 CD PRO A 22 -1.931 -1.386 6.023 1.00 0.00 C ATOM 0 HA PRO A 22 -3.489 -1.460 3.371 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.320 0.193 5.799 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.146 -1.187 5.103 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.683 -1.526 7.294 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.625 -2.739 6.030 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.546 -0.677 6.756 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.314 -2.282 6.091 1.00 0.00 H new ATOM 203 N GLY A 23 -2.848 1.640 3.840 1.00 0.00 N ATOM 204 CA GLY A 23 -2.998 2.931 3.208 1.00 0.00 C ATOM 205 C GLY A 23 -2.435 2.935 1.808 1.00 0.00 C ATOM 206 O GLY A 23 -3.029 3.480 0.892 1.00 0.00 O ATOM 0 H GLY A 23 -2.209 1.618 4.634 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.054 3.200 3.177 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.493 3.690 3.806 1.00 0.00 H new ATOM 210 N CYS A 24 -1.310 2.279 1.626 1.00 0.00 N ATOM 211 CA CYS A 24 -0.726 2.189 0.296 1.00 0.00 C ATOM 212 C CYS A 24 -1.405 1.059 -0.443 1.00 0.00 C ATOM 213 O CYS A 24 -1.577 1.090 -1.661 1.00 0.00 O ATOM 214 CB CYS A 24 0.784 1.941 0.368 1.00 0.00 C ATOM 215 SG CYS A 24 1.625 1.802 -1.242 1.00 0.00 S ATOM 0 H CYS A 24 -0.786 1.807 2.363 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.876 3.132 -0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.243 2.754 0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.959 1.025 0.932 1.00 0.00 H new ATOM 220 N CYS A 25 -1.777 0.058 0.328 1.00 0.00 N ATOM 221 CA CYS A 25 -2.425 -1.109 -0.166 1.00 0.00 C ATOM 222 C CYS A 25 -3.800 -0.846 -0.743 1.00 0.00 C ATOM 223 O CYS A 25 -4.101 -1.248 -1.867 1.00 0.00 O ATOM 224 CB CYS A 25 -2.402 -2.173 0.940 1.00 0.00 C ATOM 225 SG CYS A 25 -0.771 -2.929 1.102 1.00 0.00 S ATOM 0 H CYS A 25 -1.627 0.046 1.337 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.875 -1.486 -1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.689 -1.719 1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.141 -2.944 0.719 1.00 0.00 H new ATOM 230 N GLY A 26 -4.643 -0.224 0.041 1.00 0.00 N ATOM 231 CA GLY A 26 -5.995 0.021 -0.401 1.00 0.00 C ATOM 232 C GLY A 26 -6.365 1.467 -0.691 1.00 0.00 C ATOM 233 O GLY A 26 -7.427 1.706 -1.267 1.00 0.00 O ATOM 0 H GLY A 26 -4.423 0.119 0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.169 -0.563 -1.305 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.676 -0.359 0.360 1.00 0.00 H new ATOM 237 N GLN A 27 -5.585 2.444 -0.236 1.00 0.00 N ATOM 238 CA GLN A 27 -5.991 3.824 -0.418 1.00 0.00 C ATOM 239 C GLN A 27 -4.865 4.842 -0.288 1.00 0.00 C ATOM 240 O GLN A 27 -4.205 4.942 0.742 1.00 0.00 O ATOM 241 CB GLN A 27 -7.056 4.094 0.630 1.00 0.00 C ATOM 242 CG GLN A 27 -6.520 4.619 1.954 1.00 0.00 C ATOM 243 CD GLN A 27 -7.533 4.513 3.076 1.00 0.00 C ATOM 244 OE1 GLN A 27 -8.092 5.516 3.519 1.00 0.00 O ATOM 245 NE2 GLN A 27 -7.776 3.293 3.542 1.00 0.00 N ATOM 0 H GLN A 27 -4.696 2.308 0.246 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.351 3.944 -1.440 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.768 4.816 0.229 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.607 3.172 0.816 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.623 4.062 2.225 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.224 5.661 1.834 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.290 2.489 3.145 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.449 3.160 4.297 1.00 0.00 H new ATOM 254 N VAL A 28 -4.698 5.640 -1.329 1.00 0.00 N ATOM 255 CA VAL A 28 -3.709 6.696 -1.350 1.00 0.00 C ATOM 256 C VAL A 28 -4.394 8.023 -1.068 1.00 0.00 C ATOM 257 O VAL A 28 -5.100 8.563 -1.919 1.00 0.00 O ATOM 258 CB VAL A 28 -3.025 6.791 -2.721 1.00 0.00 C ATOM 259 CG1 VAL A 28 -1.884 7.796 -2.688 1.00 0.00 C ATOM 260 CG2 VAL A 28 -2.543 5.423 -3.180 1.00 0.00 C ATOM 0 H VAL A 28 -5.248 5.571 -2.185 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.957 6.472 -0.593 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.759 7.146 -3.445 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.415 7.846 -3.670 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.272 8.779 -2.421 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.146 7.484 -1.949 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.062 5.515 -4.154 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.829 5.028 -2.458 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.393 4.745 -3.258 1.00 0.00 H new