USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 150 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 1 ALA N :NH3+ -115:sc= 0.129 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -35:sc= 0.738 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -9.322 3.275 -5.238 1.00 0.00 N ATOM 2 CA ALA A 1 -10.576 3.406 -4.468 1.00 0.00 C ATOM 3 C ALA A 1 -10.642 2.345 -3.363 1.00 0.00 C ATOM 4 O ALA A 1 -9.846 1.420 -3.362 1.00 0.00 O ATOM 5 CB ALA A 1 -11.792 3.319 -5.399 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.737 4.123 -5.096 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.801 2.436 -4.912 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.544 3.173 -6.249 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.591 4.386 -3.991 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.706 3.418 -4.814 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.744 4.121 -6.136 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.791 2.356 -5.910 1.00 0.00 H new ATOM 13 N VAL A 2 -11.614 2.468 -2.460 1.00 0.00 N ATOM 14 CA VAL A 2 -11.863 1.800 -1.166 1.00 0.00 C ATOM 15 C VAL A 2 -11.815 0.255 -1.197 1.00 0.00 C ATOM 16 O VAL A 2 -11.761 -0.395 -0.160 1.00 0.00 O ATOM 17 CB VAL A 2 -13.244 2.284 -0.655 1.00 0.00 C ATOM 18 CG1 VAL A 2 -13.532 1.899 0.808 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.416 3.817 -0.747 1.00 0.00 C ATOM 0 H VAL A 2 -12.361 3.139 -2.641 1.00 0.00 H new ATOM 0 HA VAL A 2 -11.047 2.077 -0.498 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.944 1.776 -1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.515 2.271 1.095 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.511 0.814 0.910 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -12.774 2.339 1.456 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.402 4.095 -0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -12.650 4.306 -0.145 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.318 4.132 -1.786 1.00 0.00 H new ATOM 29 N GLY A 3 -11.843 -0.331 -2.386 1.00 0.00 N ATOM 30 CA GLY A 3 -11.512 -1.723 -2.645 1.00 0.00 C ATOM 31 C GLY A 3 -10.002 -1.883 -2.772 1.00 0.00 C ATOM 32 O GLY A 3 -9.273 -1.837 -1.784 1.00 0.00 O ATOM 0 H GLY A 3 -12.109 0.174 -3.232 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.886 -2.351 -1.837 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.000 -2.057 -3.560 1.00 0.00 H new ATOM 36 N ILE A 4 -9.521 -2.030 -4.008 1.00 0.00 N ATOM 37 CA ILE A 4 -8.120 -2.318 -4.316 1.00 0.00 C ATOM 38 C ILE A 4 -7.183 -1.267 -3.708 1.00 0.00 C ATOM 39 O ILE A 4 -6.109 -1.612 -3.215 1.00 0.00 O ATOM 40 CB ILE A 4 -7.936 -2.421 -5.849 1.00 0.00 C ATOM 41 CG1 ILE A 4 -8.876 -3.456 -6.515 1.00 0.00 C ATOM 42 CG2 ILE A 4 -6.476 -2.725 -6.231 1.00 0.00 C ATOM 43 CD1 ILE A 4 -8.764 -4.891 -5.979 1.00 0.00 C ATOM 0 H ILE A 4 -10.107 -1.950 -4.839 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.853 -3.274 -3.866 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.210 -1.438 -6.233 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.905 -3.119 -6.390 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.673 -3.470 -7.586 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.390 -2.789 -7.316 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.830 -1.928 -5.862 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -6.173 -3.673 -5.786 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.464 -5.534 -6.512 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.748 -5.257 -6.129 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.000 -4.901 -4.915 1.00 0.00 H new ATOM 55 N GLY A 5 -7.594 0.005 -3.688 1.00 0.00 N ATOM 56 CA GLY A 5 -6.764 1.077 -3.160 1.00 0.00 C ATOM 57 C GLY A 5 -6.626 0.973 -1.644 1.00 0.00 C ATOM 58 O GLY A 5 -5.583 1.333 -1.103 1.00 0.00 O ATOM 0 H GLY A 5 -8.503 0.312 -4.035 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.777 1.037 -3.621 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.200 2.041 -3.423 1.00 0.00 H new ATOM 62 N ALA A 6 -7.652 0.451 -0.963 1.00 0.00 N ATOM 63 CA ALA A 6 -7.581 0.183 0.463 1.00 0.00 C ATOM 64 C ALA A 6 -6.607 -0.958 0.767 1.00 0.00 C ATOM 65 O ALA A 6 -5.940 -0.919 1.794 1.00 0.00 O ATOM 66 CB ALA A 6 -8.978 -0.124 0.988 1.00 0.00 C ATOM 0 H ALA A 6 -8.546 0.206 -1.389 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.199 1.068 0.972 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.928 -0.326 2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.630 0.731 0.810 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.377 -0.998 0.472 1.00 0.00 H new ATOM 72 N LEU A 7 -6.466 -1.952 -0.119 1.00 0.00 N ATOM 73 CA LEU A 7 -5.412 -2.952 -0.002 1.00 0.00 C ATOM 74 C LEU A 7 -4.063 -2.301 -0.232 1.00 0.00 C ATOM 75 O LEU A 7 -3.111 -2.590 0.475 1.00 0.00 O ATOM 76 CB LEU A 7 -5.572 -4.125 -0.994 1.00 0.00 C ATOM 77 CG LEU A 7 -7.012 -4.579 -1.259 1.00 0.00 C ATOM 78 CD1 LEU A 7 -7.033 -5.685 -2.321 1.00 0.00 C ATOM 79 CD2 LEU A 7 -7.718 -5.069 0.012 1.00 0.00 C ATOM 0 H LEU A 7 -7.075 -2.080 -0.927 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.485 -3.362 1.005 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.120 -3.838 -1.944 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.006 -4.976 -0.616 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.557 -3.707 -1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.062 -5.998 -2.500 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.602 -5.307 -3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.450 -6.537 -1.971 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.734 -5.378 -0.233 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.171 -5.915 0.429 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.751 -4.262 0.744 1.00 0.00 H new ATOM 91 N PHE A 8 -3.980 -1.423 -1.220 1.00 0.00 N ATOM 92 CA PHE A 8 -2.694 -0.856 -1.619 1.00 0.00 C ATOM 93 C PHE A 8 -2.120 0.040 -0.525 1.00 0.00 C ATOM 94 O PHE A 8 -0.979 -0.145 -0.107 1.00 0.00 O ATOM 95 CB PHE A 8 -2.895 0.018 -2.851 1.00 0.00 C ATOM 96 CG PHE A 8 -2.797 -0.663 -4.210 1.00 0.00 C ATOM 97 CD1 PHE A 8 -3.177 -2.009 -4.398 1.00 0.00 C ATOM 98 CD2 PHE A 8 -2.300 0.069 -5.306 1.00 0.00 C ATOM 99 CE1 PHE A 8 -3.049 -2.613 -5.662 1.00 0.00 C ATOM 100 CE2 PHE A 8 -2.178 -0.533 -6.571 1.00 0.00 C ATOM 101 CZ PHE A 8 -2.552 -1.876 -6.749 1.00 0.00 C ATOM 0 H PHE A 8 -4.779 -1.088 -1.758 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.012 -1.684 -1.813 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.877 0.485 -2.777 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.157 0.820 -2.821 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.568 -2.578 -3.568 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.010 1.101 -5.174 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.334 -3.646 -5.797 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.797 0.037 -7.406 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.457 -2.340 -7.720 1.00 0.00 H new ATOM 111 N LEU A 9 -2.938 0.964 -0.016 1.00 0.00 N ATOM 112 CA LEU A 9 -2.482 1.865 1.039 1.00 0.00 C ATOM 113 C LEU A 9 -2.499 1.141 2.384 1.00 0.00 C ATOM 114 O LEU A 9 -1.817 1.546 3.320 1.00 0.00 O ATOM 115 CB LEU A 9 -3.324 3.159 1.041 1.00 0.00 C ATOM 116 CG LEU A 9 -4.765 3.046 1.596 1.00 0.00 C ATOM 117 CD1 LEU A 9 -4.850 3.329 3.104 1.00 0.00 C ATOM 118 CD2 LEU A 9 -5.687 4.045 0.883 1.00 0.00 C ATOM 0 H LEU A 9 -3.904 1.105 -0.313 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.451 2.165 0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.792 3.911 1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.381 3.530 0.018 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.076 2.017 1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.884 3.235 3.434 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.230 2.613 3.644 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.496 4.340 3.305 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.698 3.956 1.282 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.321 5.059 1.046 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.699 3.831 -0.186 1.00 0.00 H new ATOM 130 N GLY A 10 -3.321 0.093 2.481 1.00 0.00 N ATOM 131 CA GLY A 10 -3.623 -0.561 3.753 1.00 0.00 C ATOM 132 C GLY A 10 -2.856 -1.859 3.927 1.00 0.00 C ATOM 133 O GLY A 10 -1.864 -1.920 4.645 1.00 0.00 O ATOM 0 H GLY A 10 -3.795 -0.324 1.680 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.381 0.115 4.573 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.693 -0.763 3.811 1.00 0.00 H new ATOM 137 N PHE A 11 -3.352 -2.909 3.274 1.00 0.00 N ATOM 138 CA PHE A 11 -2.844 -4.273 3.353 1.00 0.00 C ATOM 139 C PHE A 11 -1.358 -4.346 2.958 1.00 0.00 C ATOM 140 O PHE A 11 -0.543 -4.909 3.686 1.00 0.00 O ATOM 141 CB PHE A 11 -3.734 -5.152 2.452 1.00 0.00 C ATOM 142 CG PHE A 11 -3.486 -6.639 2.605 1.00 0.00 C ATOM 143 CD1 PHE A 11 -4.173 -7.370 3.594 1.00 0.00 C ATOM 144 CD2 PHE A 11 -2.564 -7.294 1.766 1.00 0.00 C ATOM 145 CE1 PHE A 11 -3.944 -8.749 3.740 1.00 0.00 C ATOM 146 CE2 PHE A 11 -2.335 -8.674 1.913 1.00 0.00 C ATOM 147 CZ PHE A 11 -3.025 -9.402 2.899 1.00 0.00 C ATOM 0 H PHE A 11 -4.154 -2.826 2.649 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.889 -4.638 4.379 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.780 -4.943 2.677 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.570 -4.872 1.412 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.878 -6.869 4.242 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.032 -6.736 1.009 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.474 -9.307 4.498 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.628 -9.175 1.268 1.00 0.00 H new ATOM 0 HZ PHE A 11 -2.849 -10.462 3.010 1.00 0.00 H new ATOM 157 N LEU A 12 -1.005 -3.738 1.822 1.00 0.00 N ATOM 158 CA LEU A 12 0.354 -3.567 1.321 1.00 0.00 C ATOM 159 C LEU A 12 1.103 -2.528 2.160 1.00 0.00 C ATOM 160 O LEU A 12 2.244 -2.778 2.540 1.00 0.00 O ATOM 161 CB LEU A 12 0.273 -3.189 -0.172 1.00 0.00 C ATOM 162 CG LEU A 12 1.498 -2.463 -0.762 1.00 0.00 C ATOM 163 CD1 LEU A 12 2.732 -3.371 -0.782 1.00 0.00 C ATOM 164 CD2 LEU A 12 1.189 -1.998 -2.192 1.00 0.00 C ATOM 0 H LEU A 12 -1.700 -3.331 1.196 1.00 0.00 H new ATOM 0 HA LEU A 12 0.922 -4.493 1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.106 -4.100 -0.747 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.602 -2.556 -0.317 1.00 0.00 H new ATOM 0 HG LEU A 12 1.713 -1.603 -0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.577 -2.827 -1.204 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.972 -3.682 0.235 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.526 -4.251 -1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.058 -1.486 -2.604 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.950 -2.862 -2.812 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.339 -1.316 -2.177 1.00 0.00 H new ATOM 176 N GLY A 13 0.478 -1.395 2.498 1.00 0.00 N ATOM 177 CA GLY A 13 1.173 -0.314 3.193 1.00 0.00 C ATOM 178 C GLY A 13 1.557 -0.693 4.627 1.00 0.00 C ATOM 179 O GLY A 13 2.583 -0.234 5.124 1.00 0.00 O ATOM 0 H GLY A 13 -0.505 -1.206 2.301 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.072 -0.048 2.637 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.536 0.570 3.212 1.00 0.00 H new ATOM 183 N ALA A 14 0.830 -1.619 5.264 1.00 0.00 N ATOM 184 CA ALA A 14 1.238 -2.231 6.524 1.00 0.00 C ATOM 185 C ALA A 14 2.567 -2.989 6.383 1.00 0.00 C ATOM 186 O ALA A 14 3.373 -2.983 7.311 1.00 0.00 O ATOM 187 CB ALA A 14 0.129 -3.164 7.021 1.00 0.00 C ATOM 0 H ALA A 14 -0.063 -1.964 4.913 1.00 0.00 H new ATOM 0 HA ALA A 14 1.399 -1.439 7.256 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.433 -3.622 7.962 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.786 -2.592 7.175 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.050 -3.943 6.280 1.00 0.00 H new ATOM 193 N ALA A 15 2.830 -3.605 5.221 1.00 0.00 N ATOM 194 CA ALA A 15 4.128 -4.172 4.861 1.00 0.00 C ATOM 195 C ALA A 15 5.140 -3.136 4.368 1.00 0.00 C ATOM 196 O ALA A 15 6.184 -3.498 3.816 1.00 0.00 O ATOM 197 CB ALA A 15 3.972 -5.298 3.843 1.00 0.00 C ATOM 0 H ALA A 15 2.126 -3.723 4.492 1.00 0.00 H new ATOM 0 HA ALA A 15 4.537 -4.579 5.786 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.953 -5.701 3.593 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.352 -6.088 4.267 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.499 -4.910 2.941 1.00 0.00 H new ATOM 203 N GLY A 16 4.883 -1.850 4.603 1.00 0.00 N ATOM 204 CA GLY A 16 5.682 -0.722 4.139 1.00 0.00 C ATOM 205 C GLY A 16 6.980 -0.566 4.935 1.00 0.00 C ATOM 206 O GLY A 16 7.446 0.548 5.162 1.00 0.00 O ATOM 0 H GLY A 16 4.073 -1.555 5.148 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.919 -0.857 3.084 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.096 0.194 4.220 1.00 0.00 H new ATOM 210 N SER A 17 7.549 -1.696 5.371 1.00 0.00 N ATOM 211 CA SER A 17 8.916 -1.797 5.860 1.00 0.00 C ATOM 212 C SER A 17 9.908 -2.010 4.709 1.00 0.00 C ATOM 213 O SER A 17 11.085 -1.699 4.875 1.00 0.00 O ATOM 214 CB SER A 17 9.005 -2.966 6.845 1.00 0.00 C ATOM 215 OG SER A 17 8.114 -2.756 7.922 1.00 0.00 O ATOM 0 H SER A 17 7.052 -2.586 5.391 1.00 0.00 H new ATOM 0 HA SER A 17 9.179 -0.863 6.357 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.762 -3.900 6.338 1.00 0.00 H new ATOM 0 HB3 SER A 17 10.025 -3.062 7.218 1.00 0.00 H new ATOM 0 HG SER A 17 8.174 -3.508 8.548 1.00 0.00 H new ATOM 221 N THR A 18 9.465 -2.563 3.568 1.00 0.00 N ATOM 222 CA THR A 18 10.301 -2.732 2.381 1.00 0.00 C ATOM 223 C THR A 18 10.169 -1.486 1.492 1.00 0.00 C ATOM 224 O THR A 18 10.932 -0.538 1.663 1.00 0.00 O ATOM 225 CB THR A 18 9.981 -4.068 1.683 1.00 0.00 C ATOM 226 OG1 THR A 18 9.956 -5.117 2.630 1.00 0.00 O ATOM 227 CG2 THR A 18 11.021 -4.413 0.612 1.00 0.00 C ATOM 0 H THR A 18 8.512 -2.905 3.448 1.00 0.00 H new ATOM 0 HA THR A 18 11.355 -2.805 2.648 1.00 0.00 H new ATOM 0 HB THR A 18 9.007 -3.955 1.207 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.750 -5.961 2.177 1.00 0.00 H new ATOM 0 HG21 THR A 18 10.760 -5.362 0.143 1.00 0.00 H new ATOM 0 HG22 THR A 18 11.039 -3.628 -0.144 1.00 0.00 H new ATOM 0 HG23 THR A 18 12.005 -4.495 1.074 1.00 0.00 H new ATOM 235 N VAL A 19 9.223 -1.469 0.539 1.00 0.00 N ATOM 236 CA VAL A 19 8.686 -0.235 -0.033 1.00 0.00 C ATOM 237 C VAL A 19 8.405 0.781 1.080 1.00 0.00 C ATOM 238 O VAL A 19 7.797 0.418 2.086 1.00 0.00 O ATOM 239 CB VAL A 19 7.459 -0.508 -0.931 1.00 0.00 C ATOM 240 CG1 VAL A 19 7.881 -1.274 -2.194 1.00 0.00 C ATOM 241 CG2 VAL A 19 6.320 -1.277 -0.239 1.00 0.00 C ATOM 0 H VAL A 19 8.812 -2.316 0.146 1.00 0.00 H new ATOM 0 HA VAL A 19 9.436 0.204 -0.691 1.00 0.00 H new ATOM 0 HB VAL A 19 7.065 0.477 -1.181 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.006 -1.459 -2.817 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.606 -0.682 -2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.331 -2.225 -1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.501 -1.424 -0.942 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.688 -2.246 0.098 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.964 -0.706 0.618 1.00 0.00 H new ATOM 251 N GLY A 20 8.783 2.051 0.899 1.00 0.00 N ATOM 252 CA GLY A 20 8.627 3.099 1.909 1.00 0.00 C ATOM 253 C GLY A 20 7.189 3.613 2.043 1.00 0.00 C ATOM 254 O GLY A 20 6.986 4.817 2.184 1.00 0.00 O ATOM 0 H GLY A 20 9.211 2.383 0.035 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.958 2.714 2.874 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.281 3.934 1.658 1.00 0.00 H new ATOM 258 N ALA A 21 6.195 2.720 1.989 1.00 0.00 N ATOM 259 CA ALA A 21 4.760 2.999 2.009 1.00 0.00 C ATOM 260 C ALA A 21 4.265 3.402 3.411 1.00 0.00 C ATOM 261 O ALA A 21 3.241 2.917 3.889 1.00 0.00 O ATOM 262 CB ALA A 21 4.025 1.769 1.458 1.00 0.00 C ATOM 0 H ALA A 21 6.386 1.720 1.926 1.00 0.00 H new ATOM 0 HA ALA A 21 4.546 3.860 1.376 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.951 1.954 1.463 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.355 1.575 0.437 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.247 0.903 2.082 1.00 0.00 H new ATOM 268 N ALA A 22 4.998 4.289 4.094 1.00 0.00 N ATOM 269 CA ALA A 22 4.692 4.741 5.449 1.00 0.00 C ATOM 270 C ALA A 22 3.368 5.516 5.523 1.00 0.00 C ATOM 271 O ALA A 22 2.716 5.519 6.564 1.00 0.00 O ATOM 272 CB ALA A 22 5.846 5.610 5.961 1.00 0.00 C ATOM 0 H ALA A 22 5.838 4.720 3.708 1.00 0.00 H new ATOM 0 HA ALA A 22 4.576 3.860 6.080 1.00 0.00 H new ATOM 0 HB1 ALA A 22 5.624 5.951 6.972 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.766 5.025 5.969 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.970 6.473 5.306 1.00 0.00 H new ATOM 278 N SER A 23 2.980 6.181 4.429 1.00 0.00 N ATOM 279 CA SER A 23 1.682 6.827 4.272 1.00 0.00 C ATOM 280 C SER A 23 0.563 5.834 3.926 1.00 0.00 C ATOM 281 O SER A 23 -0.589 6.267 3.815 1.00 0.00 O ATOM 282 CB SER A 23 1.775 7.898 3.178 1.00 0.00 C ATOM 283 OG SER A 23 0.569 8.635 3.132 1.00 0.00 O ATOM 0 H SER A 23 3.579 6.285 3.610 1.00 0.00 H new ATOM 0 HA SER A 23 1.426 7.278 5.231 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.613 8.565 3.378 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.964 7.430 2.212 1.00 0.00 H new ATOM 0 HG SER A 23 -0.185 8.042 3.334 1.00 0.00 H new ATOM 289 N GLY A 24 0.902 4.579 3.617 1.00 0.00 N ATOM 290 CA GLY A 24 0.256 3.848 2.544 1.00 0.00 C ATOM 291 C GLY A 24 0.930 4.214 1.225 1.00 0.00 C ATOM 292 O GLY A 24 2.081 4.713 1.279 1.00 0.00 O ATOM 0 H GLY A 24 1.627 4.052 4.104 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.330 2.775 2.721 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.806 4.093 2.506 1.00 0.00 H new TER 296 GLY A 24