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= 0.131 USER MOD Single : A 10 SER OG : rot -5:sc= 0.482 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+ -158:sc= -6.98! (180deg=-7.35!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 7 0.828 -11.058 4.032 1.00 0.00 N ATOM 2 CA THR A 7 0.876 -10.127 2.873 1.00 0.00 C ATOM 3 C THR A 7 0.143 -8.846 3.140 1.00 0.00 C ATOM 4 O THR A 7 -0.328 -8.565 4.242 1.00 0.00 O ATOM 5 CB THR A 7 0.267 -10.796 1.634 1.00 0.00 C ATOM 6 OG1 THR A 7 0.581 -10.046 0.468 1.00 0.00 O ATOM 7 CG2 THR A 7 -1.245 -10.954 1.698 1.00 0.00 C ATOM 0 HA THR A 7 1.926 -9.889 2.702 1.00 0.00 H new ATOM 0 HB THR A 7 0.703 -11.794 1.600 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.189 -10.482 -0.317 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.600 -11.435 0.786 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.511 -11.568 2.559 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.710 -9.973 1.795 1.00 0.00 H new ATOM 15 N CYS A 8 0.043 -8.105 2.076 1.00 0.00 N ATOM 16 CA CYS A 8 -0.634 -6.854 2.049 1.00 0.00 C ATOM 17 C CYS A 8 -2.087 -7.153 1.769 1.00 0.00 C ATOM 18 O CYS A 8 -2.386 -8.165 1.134 1.00 0.00 O ATOM 19 CB CYS A 8 -0.036 -6.001 0.962 1.00 0.00 C ATOM 20 SG CYS A 8 1.787 -5.995 0.885 1.00 0.00 S ATOM 0 H CYS A 8 0.446 -8.369 1.177 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.539 -6.313 2.990 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.422 -6.343 0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.380 -4.976 1.097 1.00 0.00 H new ATOM 25 N PRO A 9 -3.027 -6.361 2.275 1.00 0.00 N ATOM 26 CA PRO A 9 -4.412 -6.678 2.090 1.00 0.00 C ATOM 27 C PRO A 9 -4.786 -6.897 0.666 1.00 0.00 C ATOM 28 O PRO A 9 -4.051 -6.576 -0.270 1.00 0.00 O ATOM 29 CB PRO A 9 -5.196 -5.489 2.625 1.00 0.00 C ATOM 30 CG PRO A 9 -4.198 -4.540 3.191 1.00 0.00 C ATOM 31 CD PRO A 9 -2.837 -5.187 3.121 1.00 0.00 C ATOM 0 HA PRO A 9 -4.630 -7.611 2.609 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.773 -5.016 1.830 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.906 -5.805 3.389 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.203 -3.605 2.631 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.449 -4.295 4.223 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.097 -4.508 2.696 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.480 -5.467 4.112 1.00 0.00 H new ATOM 39 N SER A 10 -5.887 -7.573 0.547 1.00 0.00 N ATOM 40 CA SER A 10 -6.335 -8.001 -0.728 1.00 0.00 C ATOM 41 C SER A 10 -6.474 -6.790 -1.638 1.00 0.00 C ATOM 42 O SER A 10 -7.223 -5.846 -1.394 1.00 0.00 O ATOM 43 CB SER A 10 -7.647 -8.766 -0.611 1.00 0.00 C ATOM 44 OG SER A 10 -8.769 -7.896 -0.626 1.00 0.00 O ATOM 0 H SER A 10 -6.490 -7.838 1.326 1.00 0.00 H new ATOM 0 HA SER A 10 -5.605 -8.684 -1.162 1.00 0.00 H new ATOM 0 HB2 SER A 10 -7.728 -9.477 -1.433 1.00 0.00 H new ATOM 0 HB3 SER A 10 -7.649 -9.345 0.312 1.00 0.00 H new ATOM 0 HG SER A 10 -8.462 -6.965 -0.622 1.00 0.00 H new ATOM 50 N GLY A 11 -5.694 -6.893 -2.698 1.00 0.00 N ATOM 51 CA GLY A 11 -5.643 -5.866 -3.717 1.00 0.00 C ATOM 52 C GLY A 11 -4.487 -4.891 -3.554 1.00 0.00 C ATOM 53 O GLY A 11 -4.373 -3.943 -4.330 1.00 0.00 O ATOM 0 H GLY A 11 -5.081 -7.689 -2.875 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.569 -6.342 -4.695 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.580 -5.309 -3.704 1.00 0.00 H new ATOM 57 N CYS A 12 -3.636 -5.092 -2.544 1.00 0.00 N ATOM 58 CA CYS A 12 -2.522 -4.177 -2.321 1.00 0.00 C ATOM 59 C CYS A 12 -1.487 -4.290 -3.401 1.00 0.00 C ATOM 60 O CYS A 12 -1.040 -5.379 -3.764 1.00 0.00 O ATOM 61 CB CYS A 12 -1.797 -4.535 -1.048 1.00 0.00 C ATOM 62 SG CYS A 12 -0.403 -3.433 -0.648 1.00 0.00 S ATOM 0 H CYS A 12 -3.697 -5.865 -1.882 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.955 -3.177 -2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.507 -4.518 -0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.426 -5.557 -1.129 1.00 0.00 H new ATOM 67 N SER A 13 -1.076 -3.138 -3.862 1.00 0.00 N ATOM 68 CA SER A 13 -0.057 -3.027 -4.846 1.00 0.00 C ATOM 69 C SER A 13 1.225 -3.632 -4.317 1.00 0.00 C ATOM 70 O SER A 13 1.691 -3.268 -3.240 1.00 0.00 O ATOM 71 CB SER A 13 0.106 -1.558 -5.206 1.00 0.00 C ATOM 72 OG SER A 13 1.062 -1.375 -6.236 1.00 0.00 O ATOM 0 H SER A 13 -1.452 -2.242 -3.553 1.00 0.00 H new ATOM 0 HA SER A 13 -0.323 -3.574 -5.750 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.854 -1.152 -5.524 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.411 -0.998 -4.322 1.00 0.00 H new ATOM 0 HG SER A 13 1.141 -0.420 -6.444 1.00 0.00 H new ATOM 78 N GLY A 14 1.783 -4.566 -5.062 1.00 0.00 N ATOM 79 CA GLY A 14 3.009 -5.208 -4.628 1.00 0.00 C ATOM 80 C GLY A 14 4.107 -4.217 -4.326 1.00 0.00 C ATOM 81 O GLY A 14 5.074 -4.554 -3.647 1.00 0.00 O ATOM 0 H GLY A 14 1.415 -4.893 -5.955 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.807 -5.804 -3.738 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.348 -5.896 -5.402 1.00 0.00 H new ATOM 85 N ASP A 15 3.978 -2.995 -4.825 1.00 0.00 N ATOM 86 CA ASP A 15 4.995 -1.993 -4.576 1.00 0.00 C ATOM 87 C ASP A 15 4.965 -1.541 -3.133 1.00 0.00 C ATOM 88 O ASP A 15 5.956 -1.028 -2.613 1.00 0.00 O ATOM 89 CB ASP A 15 4.865 -0.793 -5.522 1.00 0.00 C ATOM 90 CG ASP A 15 6.180 -0.064 -5.713 1.00 0.00 C ATOM 91 OD1 ASP A 15 6.742 0.420 -4.709 1.00 0.00 O ATOM 92 OD2 ASP A 15 6.647 0.025 -6.869 1.00 0.00 O ATOM 0 H ASP A 15 3.192 -2.681 -5.394 1.00 0.00 H new ATOM 0 HA ASP A 15 5.960 -2.460 -4.774 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.498 -1.135 -6.490 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.123 -0.100 -5.126 1.00 0.00 H new ATOM 97 N CYS A 16 3.834 -1.735 -2.483 1.00 0.00 N ATOM 98 CA CYS A 16 3.694 -1.347 -1.096 1.00 0.00 C ATOM 99 C CYS A 16 4.290 -2.451 -0.255 1.00 0.00 C ATOM 100 O CYS A 16 4.509 -2.307 0.948 1.00 0.00 O ATOM 101 CB CYS A 16 2.213 -1.221 -0.742 1.00 0.00 C ATOM 102 SG CYS A 16 1.212 -0.278 -1.950 1.00 0.00 S ATOM 0 H CYS A 16 3.001 -2.158 -2.893 1.00 0.00 H new ATOM 0 HA CYS A 16 4.191 -0.393 -0.919 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.791 -2.221 -0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.127 -0.742 0.233 1.00 0.00 H new ATOM 107 N TYR A 17 4.550 -3.561 -0.932 1.00 0.00 N ATOM 108 CA TYR A 17 5.119 -4.732 -0.339 1.00 0.00 C ATOM 109 C TYR A 17 6.600 -4.476 -0.026 1.00 0.00 C ATOM 110 O TYR A 17 7.252 -3.731 -0.757 1.00 0.00 O ATOM 111 CB TYR A 17 4.949 -5.874 -1.346 1.00 0.00 C ATOM 112 CG TYR A 17 4.901 -7.250 -0.766 1.00 0.00 C ATOM 113 CD1 TYR A 17 6.028 -7.874 -0.267 1.00 0.00 C ATOM 114 CD2 TYR A 17 3.694 -7.923 -0.736 1.00 0.00 C ATOM 115 CE1 TYR A 17 5.953 -9.152 0.260 1.00 0.00 C ATOM 116 CE2 TYR A 17 3.604 -9.193 -0.216 1.00 0.00 C ATOM 117 CZ TYR A 17 4.736 -9.808 0.285 1.00 0.00 C ATOM 118 OH TYR A 17 4.655 -11.080 0.808 1.00 0.00 O ATOM 0 H TYR A 17 4.362 -3.660 -1.930 1.00 0.00 H new ATOM 0 HA TYR A 17 4.627 -4.991 0.598 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.030 -5.704 -1.907 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.772 -5.829 -2.060 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.977 -7.360 -0.288 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.808 -7.444 -1.127 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.838 -9.633 0.649 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.654 -9.707 -0.199 1.00 0.00 H new ATOM 0 HH TYR A 17 3.730 -11.399 0.752 1.00 0.00 H new ATOM 128 N PRO A 18 7.180 -5.071 1.042 1.00 0.00 N ATOM 129 CA PRO A 18 6.508 -5.970 1.978 1.00 0.00 C ATOM 130 C PRO A 18 5.960 -5.229 3.187 1.00 0.00 C ATOM 131 O PRO A 18 5.538 -5.845 4.166 1.00 0.00 O ATOM 132 CB PRO A 18 7.657 -6.895 2.408 1.00 0.00 C ATOM 133 CG PRO A 18 8.875 -6.026 2.371 1.00 0.00 C ATOM 134 CD PRO A 18 8.589 -4.884 1.421 1.00 0.00 C ATOM 0 HA PRO A 18 5.650 -6.477 1.538 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.488 -7.299 3.406 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.756 -7.745 1.733 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.107 -5.648 3.367 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.742 -6.595 2.036 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.747 -3.918 1.901 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.243 -4.918 0.550 1.00 0.00 H new ATOM 142 N GLU A 19 5.969 -3.905 3.118 1.00 0.00 N ATOM 143 CA GLU A 19 5.472 -3.101 4.214 1.00 0.00 C ATOM 144 C GLU A 19 3.960 -3.267 4.328 1.00 0.00 C ATOM 145 O GLU A 19 3.420 -3.405 5.422 1.00 0.00 O ATOM 146 CB GLU A 19 5.900 -1.643 4.060 1.00 0.00 C ATOM 147 CG GLU A 19 7.396 -1.464 3.911 1.00 0.00 C ATOM 148 CD GLU A 19 8.023 -0.746 5.092 1.00 0.00 C ATOM 149 OE1 GLU A 19 7.885 -1.243 6.229 1.00 0.00 O ATOM 150 OE2 GLU A 19 8.645 0.315 4.879 1.00 0.00 O ATOM 0 H GLU A 19 6.313 -3.373 2.319 1.00 0.00 H new ATOM 0 HA GLU A 19 5.911 -3.448 5.150 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.403 -1.217 3.189 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.560 -1.079 4.929 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.865 -2.441 3.795 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.601 -0.902 3.000 1.00 0.00 H new ATOM 157 N CYS A 20 3.295 -3.358 3.184 1.00 0.00 N ATOM 158 CA CYS A 20 1.872 -3.644 3.165 1.00 0.00 C ATOM 159 C CYS A 20 1.049 -2.622 3.948 1.00 0.00 C ATOM 160 O CYS A 20 0.093 -2.986 4.632 1.00 0.00 O ATOM 161 CB CYS A 20 1.670 -5.030 3.762 1.00 0.00 C ATOM 162 SG CYS A 20 2.385 -6.389 2.783 1.00 0.00 S ATOM 0 H CYS A 20 3.718 -3.238 2.263 1.00 0.00 H new ATOM 0 HA CYS A 20 1.524 -3.594 2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.108 -5.049 4.760 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.601 -5.208 3.880 1.00 0.00 H new ATOM 167 N LYS A 21 1.398 -1.356 3.837 1.00 0.00 N ATOM 168 CA LYS A 21 0.662 -0.307 4.525 1.00 0.00 C ATOM 169 C LYS A 21 -0.725 -0.180 3.921 1.00 0.00 C ATOM 170 O LYS A 21 -0.856 0.173 2.753 1.00 0.00 O ATOM 171 CB LYS A 21 1.402 1.027 4.446 1.00 0.00 C ATOM 172 CG LYS A 21 2.706 1.084 5.211 1.00 0.00 C ATOM 173 CD LYS A 21 3.416 2.386 4.893 1.00 0.00 C ATOM 174 CE LYS A 21 4.862 2.170 4.490 1.00 0.00 C ATOM 175 NZ LYS A 21 5.498 1.090 5.279 1.00 0.00 N ATOM 0 H LYS A 21 2.185 -1.026 3.278 1.00 0.00 H new ATOM 0 HA LYS A 21 0.574 -0.576 5.578 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.603 1.252 3.399 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.745 1.812 4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.516 1.012 6.282 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.337 0.237 4.941 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.889 2.897 4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.378 3.040 5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.911 1.922 3.430 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.420 3.097 4.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.531 1.209 5.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.162 1.134 6.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.249 0.167 4.869 1.00 0.00 H new ATOM 189 N PRO A 22 -1.779 -0.469 4.690 1.00 0.00 N ATOM 190 CA PRO A 22 -3.155 -0.390 4.191 1.00 0.00 C ATOM 191 C PRO A 22 -3.411 0.843 3.357 1.00 0.00 C ATOM 192 O PRO A 22 -4.208 0.823 2.428 1.00 0.00 O ATOM 193 CB PRO A 22 -3.986 -0.377 5.455 1.00 0.00 C ATOM 194 CG PRO A 22 -3.190 -1.206 6.404 1.00 0.00 C ATOM 195 CD PRO A 22 -1.726 -0.912 6.095 1.00 0.00 C ATOM 0 HA PRO A 22 -3.391 -1.217 3.522 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.130 0.636 5.830 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.977 -0.799 5.288 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.429 -0.954 7.437 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.410 -2.266 6.276 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.320 -0.140 6.749 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.100 -1.796 6.219 1.00 0.00 H new ATOM 203 N GLY A 23 -2.750 1.917 3.701 1.00 0.00 N ATOM 204 CA GLY A 23 -2.930 3.150 2.966 1.00 0.00 C ATOM 205 C GLY A 23 -2.418 3.041 1.552 1.00 0.00 C ATOM 206 O GLY A 23 -3.042 3.519 0.618 1.00 0.00 O ATOM 0 H GLY A 23 -2.088 1.968 4.476 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.988 3.412 2.950 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.409 3.958 3.479 1.00 0.00 H new ATOM 210 N CYS A 24 -1.306 2.363 1.384 1.00 0.00 N ATOM 211 CA CYS A 24 -0.767 2.161 0.049 1.00 0.00 C ATOM 212 C CYS A 24 -1.476 0.982 -0.576 1.00 0.00 C ATOM 213 O CYS A 24 -1.691 0.920 -1.787 1.00 0.00 O ATOM 214 CB CYS A 24 0.743 1.911 0.094 1.00 0.00 C ATOM 215 SG CYS A 24 1.538 1.684 -1.527 1.00 0.00 S ATOM 0 H CYS A 24 -0.761 1.946 2.138 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.930 3.059 -0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.219 2.751 0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.931 1.025 0.700 1.00 0.00 H new ATOM 220 N CYS A 25 -1.825 0.046 0.282 1.00 0.00 N ATOM 221 CA CYS A 25 -2.497 -1.150 -0.095 1.00 0.00 C ATOM 222 C CYS A 25 -3.894 -0.923 -0.640 1.00 0.00 C ATOM 223 O CYS A 25 -4.236 -1.408 -1.720 1.00 0.00 O ATOM 224 CB CYS A 25 -2.436 -2.123 1.089 1.00 0.00 C ATOM 225 SG CYS A 25 -0.804 -2.880 1.256 1.00 0.00 S ATOM 0 H CYS A 25 -1.638 0.111 1.283 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.983 -1.597 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.686 -1.593 2.008 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.186 -2.903 0.957 1.00 0.00 H new ATOM 230 N GLY A 26 -4.706 -0.237 0.123 1.00 0.00 N ATOM 231 CA GLY A 26 -6.075 -0.016 -0.283 1.00 0.00 C ATOM 232 C GLY A 26 -6.459 1.409 -0.653 1.00 0.00 C ATOM 233 O GLY A 26 -7.556 1.615 -1.175 1.00 0.00 O ATOM 0 H GLY A 26 -4.449 0.175 1.020 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.283 -0.657 -1.140 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.727 -0.344 0.527 1.00 0.00 H new ATOM 237 N GLN A 27 -5.651 2.412 -0.317 1.00 0.00 N ATOM 238 CA GLN A 27 -6.073 3.776 -0.569 1.00 0.00 C ATOM 239 C GLN A 27 -4.938 4.793 -0.617 1.00 0.00 C ATOM 240 O GLN A 27 -4.241 5.038 0.363 1.00 0.00 O ATOM 241 CB GLN A 27 -7.078 4.124 0.531 1.00 0.00 C ATOM 242 CG GLN A 27 -6.494 4.688 1.825 1.00 0.00 C ATOM 243 CD GLN A 27 -7.324 5.825 2.392 1.00 0.00 C ATOM 244 OE1 GLN A 27 -8.275 5.600 3.142 1.00 0.00 O ATOM 245 NE2 GLN A 27 -6.969 7.053 2.034 1.00 0.00 N ATOM 0 H GLN A 27 -4.733 2.308 0.115 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.511 3.830 -1.566 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.787 4.849 0.131 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.645 3.225 0.774 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.423 3.891 2.565 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.480 5.041 1.638 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.174 7.193 1.410 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.491 7.857 2.383 1.00 0.00 H new ATOM 254 N VAL A 28 -4.801 5.423 -1.775 1.00 0.00 N ATOM 255 CA VAL A 28 -3.812 6.451 -2.008 1.00 0.00 C ATOM 256 C VAL A 28 -4.509 7.791 -1.989 1.00 0.00 C ATOM 257 O VAL A 28 -5.205 8.152 -2.938 1.00 0.00 O ATOM 258 CB VAL A 28 -3.156 6.293 -3.394 1.00 0.00 C ATOM 259 CG1 VAL A 28 -2.024 7.293 -3.579 1.00 0.00 C ATOM 260 CG2 VAL A 28 -2.672 4.868 -3.614 1.00 0.00 C ATOM 0 H VAL A 28 -5.385 5.227 -2.588 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.046 6.373 -1.236 1.00 0.00 H new ATOM 0 HB VAL A 28 -3.914 6.504 -4.148 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.578 7.160 -4.565 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.416 8.306 -3.492 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.266 7.130 -2.813 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.214 4.787 -4.600 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -1.938 4.611 -2.851 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.517 4.183 -3.549 1.00 0.00 H new