USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 133 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 2 THR OG1 : rot 180:sc= 0.00845 USER MOD Single : A 5 GLN : amide:sc= -0.306 X(o=-0.31,f=-0.06) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -152:sc= -0.131 (180deg=-0.659) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 13.538 1.963 -2.376 1.00 0.00 N ATOM 19 CA THR A 2 14.226 1.456 -1.194 1.00 0.00 C ATOM 20 C THR A 2 13.282 0.622 -0.332 1.00 0.00 C ATOM 21 O THR A 2 12.062 0.734 -0.447 1.00 0.00 O ATOM 22 CB THR A 2 14.795 2.616 -0.375 1.00 0.00 C ATOM 23 OG1 THR A 2 13.753 3.408 0.164 1.00 0.00 O ATOM 24 CG2 THR A 2 15.698 3.528 -1.178 1.00 0.00 C ATOM 0 HA THR A 2 15.045 0.818 -1.525 1.00 0.00 H new ATOM 0 HB THR A 2 15.385 2.151 0.415 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.137 4.143 0.685 1.00 0.00 H new ATOM 0 HG21 THR A 2 16.068 4.329 -0.538 1.00 0.00 H new ATOM 0 HG22 THR A 2 16.541 2.956 -1.566 1.00 0.00 H new ATOM 0 HG23 THR A 2 15.137 3.956 -2.008 1.00 0.00 H new ATOM 32 N PRO A 3 13.837 -0.229 0.549 1.00 0.00 N ATOM 33 CA PRO A 3 13.036 -1.083 1.433 1.00 0.00 C ATOM 34 C PRO A 3 11.960 -0.299 2.177 1.00 0.00 C ATOM 35 O PRO A 3 10.806 -0.721 2.245 1.00 0.00 O ATOM 36 CB PRO A 3 14.068 -1.640 2.415 1.00 0.00 C ATOM 37 CG PRO A 3 15.352 -1.623 1.661 1.00 0.00 C ATOM 38 CD PRO A 3 15.285 -0.425 0.753 1.00 0.00 C ATOM 0 HA PRO A 3 12.495 -1.851 0.880 1.00 0.00 H new ATOM 0 HB2 PRO A 3 14.129 -1.028 3.315 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.808 -2.650 2.733 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.202 -1.551 2.340 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.479 -2.541 1.087 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.748 0.450 1.208 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.802 -0.606 -0.189 1.00 0.00 H new ATOM 46 N ALA A 4 12.346 0.846 2.732 1.00 0.00 N ATOM 47 CA ALA A 4 11.414 1.689 3.468 1.00 0.00 C ATOM 48 C ALA A 4 10.314 2.217 2.553 1.00 0.00 C ATOM 49 O ALA A 4 9.131 2.153 2.888 1.00 0.00 O ATOM 50 CB ALA A 4 12.155 2.843 4.126 1.00 0.00 C ATOM 0 H ALA A 4 13.298 1.210 2.685 1.00 0.00 H new ATOM 0 HA ALA A 4 10.946 1.083 4.244 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.447 3.465 4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.901 2.450 4.816 1.00 0.00 H new ATOM 0 HB3 ALA A 4 12.649 3.442 3.361 1.00 0.00 H new ATOM 56 N GLN A 5 10.712 2.737 1.397 1.00 0.00 N ATOM 57 CA GLN A 5 9.761 3.276 0.432 1.00 0.00 C ATOM 58 C GLN A 5 8.818 2.186 -0.068 1.00 0.00 C ATOM 59 O GLN A 5 7.600 2.363 -0.080 1.00 0.00 O ATOM 60 CB GLN A 5 10.502 3.906 -0.749 1.00 0.00 C ATOM 61 CG GLN A 5 10.851 5.370 -0.537 1.00 0.00 C ATOM 62 CD GLN A 5 10.731 6.187 -1.809 1.00 0.00 C ATOM 63 OE1 GLN A 5 11.657 6.901 -2.191 1.00 0.00 O ATOM 64 NE2 GLN A 5 9.584 6.085 -2.472 1.00 0.00 N ATOM 0 H GLN A 5 11.688 2.797 1.105 1.00 0.00 H new ATOM 0 HA GLN A 5 9.169 4.043 0.932 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.419 3.346 -0.933 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.887 3.814 -1.644 1.00 0.00 H new ATOM 0 HG2 GLN A 5 10.193 5.790 0.224 1.00 0.00 H new ATOM 0 HG3 GLN A 5 11.869 5.446 -0.155 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.843 5.480 -2.118 1.00 0.00 H new ATOM 0 HE22 GLN A 5 9.445 6.611 -3.335 1.00 0.00 H new ATOM 73 N ARG A 6 9.390 1.059 -0.480 1.00 0.00 N ATOM 74 CA ARG A 6 8.601 -0.061 -0.982 1.00 0.00 C ATOM 75 C ARG A 6 7.583 -0.518 0.059 1.00 0.00 C ATOM 76 O ARG A 6 6.379 -0.529 -0.199 1.00 0.00 O ATOM 77 CB ARG A 6 9.517 -1.224 -1.370 1.00 0.00 C ATOM 78 CG ARG A 6 9.636 -1.429 -2.870 1.00 0.00 C ATOM 79 CD ARG A 6 9.214 -2.831 -3.278 1.00 0.00 C ATOM 80 NE ARG A 6 9.727 -3.191 -4.597 1.00 0.00 N ATOM 81 CZ ARG A 6 10.962 -3.639 -4.818 1.00 0.00 C ATOM 82 NH1 ARG A 6 11.815 -3.779 -3.811 1.00 0.00 N ATOM 83 NH2 ARG A 6 11.344 -3.945 -6.050 1.00 0.00 N ATOM 0 H ARG A 6 10.397 0.897 -0.476 1.00 0.00 H new ATOM 0 HA ARG A 6 8.060 0.273 -1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.510 -1.048 -0.956 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.140 -2.140 -0.915 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.017 -0.697 -3.388 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.666 -1.253 -3.181 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.574 -3.548 -2.540 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.126 -2.896 -3.281 1.00 0.00 H new ATOM 0 HE ARG A 6 9.102 -3.094 -5.397 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.526 -3.543 -2.862 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.759 -4.123 -3.986 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.693 -3.837 -6.827 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.289 -4.288 -6.220 1.00 0.00 H new ATOM 97 N GLN A 7 8.075 -0.891 1.238 1.00 0.00 N ATOM 98 CA GLN A 7 7.208 -1.345 2.321 1.00 0.00 C ATOM 99 C GLN A 7 6.087 -0.343 2.573 1.00 0.00 C ATOM 100 O GLN A 7 4.935 -0.722 2.787 1.00 0.00 O ATOM 101 CB GLN A 7 8.020 -1.554 3.601 1.00 0.00 C ATOM 102 CG GLN A 7 7.310 -2.409 4.639 1.00 0.00 C ATOM 103 CD GLN A 7 8.137 -3.602 5.078 1.00 0.00 C ATOM 104 OE1 GLN A 7 7.991 -4.703 4.547 1.00 0.00 O ATOM 105 NE2 GLN A 7 9.012 -3.388 6.054 1.00 0.00 N ATOM 0 H GLN A 7 9.069 -0.888 1.467 1.00 0.00 H new ATOM 0 HA GLN A 7 6.763 -2.295 2.024 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.971 -2.022 3.346 1.00 0.00 H new ATOM 0 HB3 GLN A 7 8.250 -0.582 4.038 1.00 0.00 H new ATOM 0 HG2 GLN A 7 7.074 -1.796 5.509 1.00 0.00 H new ATOM 0 HG3 GLN A 7 6.363 -2.760 4.229 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.100 -2.459 6.466 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.596 -4.153 6.392 1.00 0.00 H new ATOM 114 N ALA A 8 6.434 0.938 2.536 1.00 0.00 N ATOM 115 CA ALA A 8 5.459 1.998 2.750 1.00 0.00 C ATOM 116 C ALA A 8 4.360 1.935 1.696 1.00 0.00 C ATOM 117 O ALA A 8 3.190 2.184 1.987 1.00 0.00 O ATOM 118 CB ALA A 8 6.142 3.358 2.727 1.00 0.00 C ATOM 0 H ALA A 8 7.383 1.267 2.360 1.00 0.00 H new ATOM 0 HA ALA A 8 5.003 1.855 3.730 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.400 4.140 2.888 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.893 3.401 3.516 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.623 3.507 1.760 1.00 0.00 H new ATOM 124 N ARG A 9 4.748 1.592 0.472 1.00 0.00 N ATOM 125 CA ARG A 9 3.798 1.484 -0.628 1.00 0.00 C ATOM 126 C ARG A 9 2.844 0.318 -0.396 1.00 0.00 C ATOM 127 O ARG A 9 1.647 0.418 -0.666 1.00 0.00 O ATOM 128 CB ARG A 9 4.538 1.303 -1.955 1.00 0.00 C ATOM 129 CG ARG A 9 4.120 2.299 -3.026 1.00 0.00 C ATOM 130 CD ARG A 9 5.206 3.330 -3.286 1.00 0.00 C ATOM 131 NE ARG A 9 5.480 4.147 -2.107 1.00 0.00 N ATOM 132 CZ ARG A 9 4.723 5.174 -1.724 1.00 0.00 C ATOM 133 NH1 ARG A 9 3.646 5.511 -2.423 1.00 0.00 N ATOM 134 NH2 ARG A 9 5.044 5.864 -0.638 1.00 0.00 N ATOM 0 H ARG A 9 5.714 1.384 0.217 1.00 0.00 H new ATOM 0 HA ARG A 9 3.218 2.406 -0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.610 1.399 -1.780 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.364 0.292 -2.323 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.894 1.767 -3.950 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.205 2.804 -2.717 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.120 2.823 -3.596 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.903 3.975 -4.111 1.00 0.00 H new ATOM 0 HE ARG A 9 6.299 3.918 -1.544 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.394 4.983 -3.258 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.070 6.298 -2.125 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.870 5.608 -0.097 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.465 6.651 -0.344 1.00 0.00 H new ATOM 148 N LEU A 10 3.382 -0.786 0.113 1.00 0.00 N ATOM 149 CA LEU A 10 2.579 -1.969 0.389 1.00 0.00 C ATOM 150 C LEU A 10 1.532 -1.670 1.456 1.00 0.00 C ATOM 151 O LEU A 10 0.377 -2.080 1.341 1.00 0.00 O ATOM 152 CB LEU A 10 3.473 -3.125 0.846 1.00 0.00 C ATOM 153 CG LEU A 10 4.822 -3.235 0.132 1.00 0.00 C ATOM 154 CD1 LEU A 10 5.509 -4.542 0.491 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.642 -3.123 -1.376 1.00 0.00 C ATOM 0 H LEU A 10 4.371 -0.885 0.342 1.00 0.00 H new ATOM 0 HA LEU A 10 2.069 -2.257 -0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.655 -3.020 1.916 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.930 -4.059 0.705 1.00 0.00 H new ATOM 0 HG LEU A 10 5.454 -2.411 0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.467 -4.603 -0.026 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.674 -4.582 1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.879 -5.379 0.189 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.613 -3.204 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.992 -3.925 -1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.192 -2.160 -1.618 1.00 0.00 H new ATOM 167 N LEU A 11 1.946 -0.949 2.494 1.00 0.00 N ATOM 168 CA LEU A 11 1.047 -0.590 3.581 1.00 0.00 C ATOM 169 C LEU A 11 -0.063 0.330 3.088 1.00 0.00 C ATOM 170 O LEU A 11 -1.239 0.110 3.378 1.00 0.00 O ATOM 171 CB LEU A 11 1.824 0.086 4.704 1.00 0.00 C ATOM 172 CG LEU A 11 1.226 -0.083 6.101 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.156 0.549 6.173 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.167 -1.554 6.485 1.00 0.00 C ATOM 0 H LEU A 11 2.899 -0.603 2.603 1.00 0.00 H new ATOM 0 HA LEU A 11 0.591 -1.504 3.962 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.840 -0.309 4.711 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.898 1.151 4.484 1.00 0.00 H new ATOM 0 HG LEU A 11 1.872 0.429 6.814 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.564 0.418 7.175 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.082 1.613 5.948 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.814 0.070 5.448 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.738 -1.653 7.482 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.547 -2.092 5.769 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.174 -1.972 6.480 1.00 0.00 H new ATOM 185 N ARG A 12 0.317 1.359 2.339 1.00 0.00 N ATOM 186 CA ARG A 12 -0.650 2.310 1.803 1.00 0.00 C ATOM 187 C ARG A 12 -1.604 1.621 0.834 1.00 0.00 C ATOM 188 O ARG A 12 -2.813 1.851 0.868 1.00 0.00 O ATOM 189 CB ARG A 12 0.070 3.461 1.098 1.00 0.00 C ATOM 190 CG ARG A 12 -0.747 4.742 1.035 1.00 0.00 C ATOM 191 CD ARG A 12 0.137 5.973 1.151 1.00 0.00 C ATOM 192 NE ARG A 12 -0.304 7.050 0.268 1.00 0.00 N ATOM 193 CZ ARG A 12 0.463 8.078 -0.089 1.00 0.00 C ATOM 194 NH1 ARG A 12 1.709 8.172 0.361 1.00 0.00 N ATOM 195 NH2 ARG A 12 -0.015 9.014 -0.897 1.00 0.00 N ATOM 0 H ARG A 12 1.286 1.556 2.089 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.229 2.711 2.635 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.008 3.663 1.615 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.325 3.152 0.084 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.299 4.777 0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.484 4.745 1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.133 6.326 2.182 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.165 5.705 0.909 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.256 7.012 -0.097 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.082 7.455 0.983 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.293 8.961 0.085 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.971 8.947 -1.246 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.573 9.801 -1.170 1.00 0.00 H new ATOM 209 N MET A 13 -1.052 0.770 -0.027 1.00 0.00 N ATOM 210 CA MET A 13 -1.855 0.042 -1.003 1.00 0.00 C ATOM 211 C MET A 13 -2.931 -0.785 -0.306 1.00 0.00 C ATOM 212 O MET A 13 -4.124 -0.599 -0.545 1.00 0.00 O ATOM 213 CB MET A 13 -0.964 -0.866 -1.854 1.00 0.00 C ATOM 214 CG MET A 13 -0.718 -0.333 -3.256 1.00 0.00 C ATOM 215 SD MET A 13 -1.842 -1.041 -4.475 1.00 0.00 S ATOM 216 CE MET A 13 -1.307 -2.750 -4.476 1.00 0.00 C ATOM 0 H MET A 13 -0.053 0.568 -0.068 1.00 0.00 H new ATOM 0 HA MET A 13 -2.343 0.768 -1.653 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.006 -0.997 -1.350 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.425 -1.851 -1.924 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.828 0.751 -3.253 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.310 -0.548 -3.547 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.509 -3.194 -5.451 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.237 -2.797 -4.271 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.848 -3.301 -3.707 1.00 0.00 H new ATOM 226 N SER A 14 -2.501 -1.695 0.562 1.00 0.00 N ATOM 227 CA SER A 14 -3.428 -2.544 1.299 1.00 0.00 C ATOM 228 C SER A 14 -4.328 -1.701 2.196 1.00 0.00 C ATOM 229 O SER A 14 -5.476 -2.063 2.457 1.00 0.00 O ATOM 230 CB SER A 14 -2.660 -3.566 2.140 1.00 0.00 C ATOM 231 OG SER A 14 -2.516 -4.793 1.444 1.00 0.00 O ATOM 0 H SER A 14 -1.517 -1.863 0.772 1.00 0.00 H new ATOM 0 HA SER A 14 -4.051 -3.076 0.580 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.676 -3.169 2.392 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.185 -3.737 3.080 1.00 0.00 H new ATOM 0 HG SER A 14 -2.021 -5.429 2.001 1.00 0.00 H new ATOM 237 N ALA A 15 -3.800 -0.573 2.663 1.00 0.00 N ATOM 238 CA ALA A 15 -4.554 0.326 3.527 1.00 0.00 C ATOM 239 C ALA A 15 -5.834 0.792 2.841 1.00 0.00 C ATOM 240 O ALA A 15 -6.938 0.525 3.316 1.00 0.00 O ATOM 241 CB ALA A 15 -3.697 1.520 3.920 1.00 0.00 C ATOM 0 H ALA A 15 -2.851 -0.261 2.456 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.832 -0.219 4.429 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.272 2.184 4.565 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.812 1.173 4.453 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.392 2.060 3.024 1.00 0.00 H new ATOM 247 N TYR A 16 -5.677 1.487 1.719 1.00 0.00 N ATOM 248 CA TYR A 16 -6.821 1.985 0.965 1.00 0.00 C ATOM 249 C TYR A 16 -7.698 0.831 0.494 1.00 0.00 C ATOM 250 O TYR A 16 -8.916 0.970 0.379 1.00 0.00 O ATOM 251 CB TYR A 16 -6.349 2.807 -0.236 1.00 0.00 C ATOM 252 CG TYR A 16 -7.462 3.560 -0.930 1.00 0.00 C ATOM 253 CD1 TYR A 16 -8.438 2.885 -1.653 1.00 0.00 C ATOM 254 CD2 TYR A 16 -7.537 4.945 -0.863 1.00 0.00 C ATOM 255 CE1 TYR A 16 -9.457 3.569 -2.289 1.00 0.00 C ATOM 256 CE2 TYR A 16 -8.553 5.637 -1.495 1.00 0.00 C ATOM 257 CZ TYR A 16 -9.510 4.944 -2.207 1.00 0.00 C ATOM 258 OH TYR A 16 -10.522 5.629 -2.839 1.00 0.00 O ATOM 0 H TYR A 16 -4.770 1.718 1.313 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.411 2.624 1.622 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.593 3.518 0.096 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.869 2.143 -0.954 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.400 1.808 -1.719 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.789 5.491 -0.308 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.208 3.029 -2.847 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.597 6.714 -1.432 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.414 6.590 -2.682 1.00 0.00 H new ATOM 268 N ALA A 17 -7.070 -0.310 0.227 1.00 0.00 N ATOM 269 CA ALA A 17 -7.790 -1.492 -0.227 1.00 0.00 C ATOM 270 C ALA A 17 -8.817 -1.937 0.808 1.00 0.00 C ATOM 271 O ALA A 17 -9.992 -2.124 0.492 1.00 0.00 O ATOM 272 CB ALA A 17 -6.814 -2.621 -0.525 1.00 0.00 C ATOM 0 H ALA A 17 -6.062 -0.440 0.318 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.322 -1.236 -1.143 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.365 -3.498 -0.863 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.120 -2.306 -1.304 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.257 -2.869 0.379 1.00 0.00 H new