USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 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= -0.889 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.242 K(o=-0.24,f=-2.5!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) 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 13.180 1.784 -2.200 1.00 0.00 N ATOM 19 CA THR A 2 13.901 1.406 -0.990 1.00 0.00 C ATOM 20 C THR A 2 13.008 0.591 -0.058 1.00 0.00 C ATOM 21 O THR A 2 11.783 0.625 -0.173 1.00 0.00 O ATOM 22 CB THR A 2 14.411 2.653 -0.266 1.00 0.00 C ATOM 23 OG1 THR A 2 13.330 3.462 0.161 1.00 0.00 O ATOM 24 CG2 THR A 2 15.318 3.512 -1.121 1.00 0.00 C ATOM 0 HA THR A 2 14.752 0.789 -1.280 1.00 0.00 H new ATOM 0 HB THR A 2 14.984 2.280 0.583 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.676 4.254 0.623 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.644 4.380 -0.547 1.00 0.00 H new ATOM 0 HG22 THR A 2 16.188 2.931 -1.426 1.00 0.00 H new ATOM 0 HG23 THR A 2 14.776 3.845 -2.006 1.00 0.00 H new ATOM 32 N PRO A 3 13.612 -0.157 0.882 1.00 0.00 N ATOM 33 CA PRO A 3 12.862 -0.982 1.835 1.00 0.00 C ATOM 34 C PRO A 3 11.762 -0.196 2.541 1.00 0.00 C ATOM 35 O PRO A 3 10.618 -0.644 2.620 1.00 0.00 O ATOM 36 CB PRO A 3 13.930 -1.426 2.837 1.00 0.00 C ATOM 37 CG PRO A 3 15.205 -1.391 2.068 1.00 0.00 C ATOM 38 CD PRO A 3 15.069 -0.257 1.090 1.00 0.00 C ATOM 0 HA PRO A 3 12.350 -1.809 1.344 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.968 -0.758 3.698 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.724 -2.426 3.218 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.056 -1.234 2.731 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.374 -2.335 1.550 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.482 0.669 1.489 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.595 -0.465 0.158 1.00 0.00 H new ATOM 46 N ALA A 4 12.115 0.979 3.052 1.00 0.00 N ATOM 47 CA ALA A 4 11.158 1.828 3.750 1.00 0.00 C ATOM 48 C ALA A 4 10.055 2.299 2.809 1.00 0.00 C ATOM 49 O ALA A 4 8.869 2.177 3.116 1.00 0.00 O ATOM 50 CB ALA A 4 11.868 3.020 4.374 1.00 0.00 C ATOM 0 H ALA A 4 13.058 1.365 2.995 1.00 0.00 H new ATOM 0 HA ALA A 4 10.696 1.239 4.542 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.141 3.646 4.892 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.615 2.667 5.085 1.00 0.00 H new ATOM 0 HB3 ALA A 4 12.357 3.602 3.593 1.00 0.00 H new ATOM 56 N GLN A 5 10.454 2.839 1.661 1.00 0.00 N ATOM 57 CA GLN A 5 9.498 3.330 0.675 1.00 0.00 C ATOM 58 C GLN A 5 8.585 2.206 0.196 1.00 0.00 C ATOM 59 O GLN A 5 7.369 2.373 0.110 1.00 0.00 O ATOM 60 CB GLN A 5 10.234 3.948 -0.516 1.00 0.00 C ATOM 61 CG GLN A 5 9.549 5.182 -1.079 1.00 0.00 C ATOM 62 CD GLN A 5 10.469 6.010 -1.955 1.00 0.00 C ATOM 63 OE1 GLN A 5 10.976 7.050 -1.535 1.00 0.00 O ATOM 64 NE2 GLN A 5 10.690 5.550 -3.181 1.00 0.00 N ATOM 0 H GLN A 5 11.432 2.947 1.391 1.00 0.00 H new ATOM 0 HA GLN A 5 8.884 4.095 1.150 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.246 4.212 -0.210 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.324 3.201 -1.304 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.678 4.877 -1.659 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.185 5.798 -0.257 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.249 4.683 -3.488 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.301 6.064 -3.816 1.00 0.00 H new ATOM 73 N ARG A 6 9.182 1.059 -0.115 1.00 0.00 N ATOM 74 CA ARG A 6 8.423 -0.095 -0.585 1.00 0.00 C ATOM 75 C ARG A 6 7.370 -0.507 0.439 1.00 0.00 C ATOM 76 O ARG A 6 6.189 -0.631 0.114 1.00 0.00 O ATOM 77 CB ARG A 6 9.364 -1.268 -0.868 1.00 0.00 C ATOM 78 CG ARG A 6 8.966 -2.088 -2.086 1.00 0.00 C ATOM 79 CD ARG A 6 8.616 -3.520 -1.712 1.00 0.00 C ATOM 80 NE ARG A 6 7.352 -3.947 -2.307 1.00 0.00 N ATOM 81 CZ ARG A 6 7.162 -4.095 -3.616 1.00 0.00 C ATOM 82 NH1 ARG A 6 8.149 -3.852 -4.470 1.00 0.00 N ATOM 83 NH2 ARG A 6 5.981 -4.488 -4.074 1.00 0.00 N ATOM 0 H ARG A 6 10.188 0.904 -0.050 1.00 0.00 H new ATOM 0 HA ARG A 6 7.915 0.185 -1.508 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.374 -0.886 -1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.391 -1.920 0.005 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.111 -1.621 -2.575 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.784 -2.090 -2.806 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.414 -4.186 -2.040 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.554 -3.607 -0.627 1.00 0.00 H new ATOM 0 HE ARG A 6 6.569 -4.143 -1.683 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.060 -3.550 -4.124 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.997 -3.967 -5.472 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.219 -4.677 -3.423 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.835 -4.601 -5.077 1.00 0.00 H new ATOM 97 N GLN A 7 7.806 -0.715 1.677 1.00 0.00 N ATOM 98 CA GLN A 7 6.900 -1.110 2.748 1.00 0.00 C ATOM 99 C GLN A 7 5.833 -0.044 2.974 1.00 0.00 C ATOM 100 O GLN A 7 4.682 -0.357 3.279 1.00 0.00 O ATOM 101 CB GLN A 7 7.682 -1.356 4.042 1.00 0.00 C ATOM 102 CG GLN A 7 7.512 -2.760 4.597 1.00 0.00 C ATOM 103 CD GLN A 7 8.816 -3.353 5.095 1.00 0.00 C ATOM 104 OE1 GLN A 7 9.853 -2.690 5.093 1.00 0.00 O ATOM 105 NE2 GLN A 7 8.770 -4.609 5.524 1.00 0.00 N ATOM 0 H GLN A 7 8.780 -0.617 1.963 1.00 0.00 H new ATOM 0 HA GLN A 7 6.405 -2.035 2.453 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.741 -1.173 3.858 1.00 0.00 H new ATOM 0 HB3 GLN A 7 7.360 -0.635 4.794 1.00 0.00 H new ATOM 0 HG2 GLN A 7 6.791 -2.739 5.415 1.00 0.00 H new ATOM 0 HG3 GLN A 7 7.096 -3.405 3.823 1.00 0.00 H new ATOM 0 HE21 GLN A 7 7.888 -5.121 5.508 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.616 -5.061 5.870 1.00 0.00 H new ATOM 114 N ALA A 8 6.222 1.217 2.815 1.00 0.00 N ATOM 115 CA ALA A 8 5.296 2.329 2.996 1.00 0.00 C ATOM 116 C ALA A 8 4.124 2.217 2.028 1.00 0.00 C ATOM 117 O ALA A 8 2.967 2.133 2.442 1.00 0.00 O ATOM 118 CB ALA A 8 6.018 3.655 2.806 1.00 0.00 C ATOM 0 H ALA A 8 7.170 1.494 2.562 1.00 0.00 H new ATOM 0 HA ALA A 8 4.905 2.288 4.012 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.314 4.476 2.944 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.822 3.740 3.537 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.436 3.701 1.800 1.00 0.00 H new ATOM 124 N ARG A 9 4.433 2.205 0.735 1.00 0.00 N ATOM 125 CA ARG A 9 3.407 2.091 -0.292 1.00 0.00 C ATOM 126 C ARG A 9 2.653 0.773 -0.149 1.00 0.00 C ATOM 127 O ARG A 9 1.476 0.678 -0.496 1.00 0.00 O ATOM 128 CB ARG A 9 4.033 2.187 -1.684 1.00 0.00 C ATOM 129 CG ARG A 9 4.139 3.611 -2.205 1.00 0.00 C ATOM 130 CD ARG A 9 4.410 3.639 -3.701 1.00 0.00 C ATOM 131 NE ARG A 9 4.581 5.001 -4.201 1.00 0.00 N ATOM 132 CZ ARG A 9 3.577 5.856 -4.382 1.00 0.00 C ATOM 133 NH1 ARG A 9 2.330 5.494 -4.106 1.00 0.00 N ATOM 134 NH2 ARG A 9 3.820 7.076 -4.841 1.00 0.00 N ATOM 0 H ARG A 9 5.385 2.273 0.375 1.00 0.00 H new ATOM 0 HA ARG A 9 2.703 2.913 -0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.028 1.743 -1.657 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.439 1.597 -2.382 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.214 4.147 -1.992 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.939 4.133 -1.680 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.306 3.058 -3.918 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.585 3.160 -4.228 1.00 0.00 H new ATOM 0 HE ARG A 9 5.525 5.315 -4.425 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.137 4.557 -3.753 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.565 6.153 -4.247 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.776 7.359 -5.055 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.051 7.731 -4.980 1.00 0.00 H new ATOM 148 N LEU A 10 3.340 -0.240 0.371 1.00 0.00 N ATOM 149 CA LEU A 10 2.737 -1.552 0.569 1.00 0.00 C ATOM 150 C LEU A 10 1.555 -1.461 1.527 1.00 0.00 C ATOM 151 O LEU A 10 0.464 -1.950 1.232 1.00 0.00 O ATOM 152 CB LEU A 10 3.775 -2.533 1.115 1.00 0.00 C ATOM 153 CG LEU A 10 4.642 -3.214 0.056 1.00 0.00 C ATOM 154 CD1 LEU A 10 5.964 -3.662 0.659 1.00 0.00 C ATOM 155 CD2 LEU A 10 3.903 -4.394 -0.554 1.00 0.00 C ATOM 0 H LEU A 10 4.315 -0.176 0.663 1.00 0.00 H new ATOM 0 HA LEU A 10 2.377 -1.913 -0.395 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.426 -2.001 1.808 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.259 -3.302 1.689 1.00 0.00 H new ATOM 0 HG LEU A 10 4.853 -2.495 -0.735 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.569 -4.145 -0.108 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.498 -2.796 1.050 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.774 -4.367 1.468 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.533 -4.869 -1.306 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.663 -5.116 0.227 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.982 -4.045 -1.020 1.00 0.00 H new ATOM 167 N LEU A 11 1.780 -0.829 2.674 1.00 0.00 N ATOM 168 CA LEU A 11 0.738 -0.669 3.677 1.00 0.00 C ATOM 169 C LEU A 11 -0.360 0.262 3.175 1.00 0.00 C ATOM 170 O LEU A 11 -1.548 -0.038 3.302 1.00 0.00 O ATOM 171 CB LEU A 11 1.332 -0.123 4.969 1.00 0.00 C ATOM 172 CG LEU A 11 0.599 -0.537 6.247 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.778 0.107 6.308 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.491 -2.051 6.337 1.00 0.00 C ATOM 0 H LEU A 11 2.678 -0.419 2.931 1.00 0.00 H new ATOM 0 HA LEU A 11 0.299 -1.647 3.871 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.369 -0.451 5.041 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.345 0.965 4.913 1.00 0.00 H new ATOM 0 HG LEU A 11 1.177 -0.186 7.102 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.283 -0.200 7.224 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.673 1.192 6.297 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.366 -0.209 5.446 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.033 -2.325 7.253 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.061 -2.428 5.476 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.490 -2.487 6.347 1.00 0.00 H new ATOM 185 N ARG A 12 0.044 1.391 2.603 1.00 0.00 N ATOM 186 CA ARG A 12 -0.908 2.364 2.080 1.00 0.00 C ATOM 187 C ARG A 12 -1.718 1.766 0.935 1.00 0.00 C ATOM 188 O ARG A 12 -2.944 1.874 0.906 1.00 0.00 O ATOM 189 CB ARG A 12 -0.176 3.620 1.603 1.00 0.00 C ATOM 190 CG ARG A 12 -1.106 4.775 1.270 1.00 0.00 C ATOM 191 CD ARG A 12 -1.191 5.771 2.416 1.00 0.00 C ATOM 192 NE ARG A 12 -2.474 6.470 2.439 1.00 0.00 N ATOM 193 CZ ARG A 12 -3.598 5.941 2.918 1.00 0.00 C ATOM 194 NH1 ARG A 12 -3.601 4.712 3.417 1.00 0.00 N ATOM 195 NH2 ARG A 12 -4.722 6.644 2.898 1.00 0.00 N ATOM 0 H ARG A 12 1.023 1.655 2.490 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.593 2.636 2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.524 3.939 2.376 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.414 3.374 0.721 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.752 5.281 0.372 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.101 4.390 1.047 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.045 5.249 3.362 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.384 6.498 2.326 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.511 7.419 2.066 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.739 4.167 3.435 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.465 4.312 3.783 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.725 7.590 2.516 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.583 6.239 3.265 1.00 0.00 H new ATOM 209 N MET A 13 -1.026 1.129 -0.006 1.00 0.00 N ATOM 210 CA MET A 13 -1.683 0.509 -1.151 1.00 0.00 C ATOM 211 C MET A 13 -2.723 -0.505 -0.688 1.00 0.00 C ATOM 212 O MET A 13 -3.900 -0.405 -1.034 1.00 0.00 O ATOM 213 CB MET A 13 -0.652 -0.173 -2.052 1.00 0.00 C ATOM 214 CG MET A 13 -1.231 -0.681 -3.363 1.00 0.00 C ATOM 215 SD MET A 13 -0.141 -0.377 -4.768 1.00 0.00 S ATOM 216 CE MET A 13 -0.387 -1.876 -5.717 1.00 0.00 C ATOM 0 H MET A 13 -0.011 1.029 0.003 1.00 0.00 H new ATOM 0 HA MET A 13 -2.187 1.290 -1.720 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.152 0.531 -2.268 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.207 -1.009 -1.513 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.422 -1.751 -3.281 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.192 -0.199 -3.542 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.222 -1.839 -6.620 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.095 -2.738 -5.117 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.438 -1.964 -5.992 1.00 0.00 H new ATOM 226 N SER A 14 -2.281 -1.477 0.104 1.00 0.00 N ATOM 227 CA SER A 14 -3.176 -2.503 0.622 1.00 0.00 C ATOM 228 C SER A 14 -4.229 -1.883 1.534 1.00 0.00 C ATOM 229 O SER A 14 -5.350 -2.382 1.637 1.00 0.00 O ATOM 230 CB SER A 14 -2.380 -3.566 1.385 1.00 0.00 C ATOM 231 OG SER A 14 -2.739 -4.871 0.965 1.00 0.00 O ATOM 0 H SER A 14 -1.310 -1.575 0.400 1.00 0.00 H new ATOM 0 HA SER A 14 -3.680 -2.977 -0.220 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.313 -3.410 1.226 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.561 -3.462 2.455 1.00 0.00 H new ATOM 0 HG SER A 14 -2.216 -5.531 1.466 1.00 0.00 H new ATOM 237 N ALA A 15 -3.859 -0.788 2.192 1.00 0.00 N ATOM 238 CA ALA A 15 -4.768 -0.091 3.093 1.00 0.00 C ATOM 239 C ALA A 15 -6.023 0.366 2.358 1.00 0.00 C ATOM 240 O ALA A 15 -7.127 -0.096 2.646 1.00 0.00 O ATOM 241 CB ALA A 15 -4.064 1.098 3.732 1.00 0.00 C ATOM 0 H ALA A 15 -2.934 -0.365 2.117 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.071 -0.785 3.877 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.753 1.611 4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.200 0.749 4.297 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.735 1.787 2.954 1.00 0.00 H new ATOM 247 N TYR A 16 -5.846 1.276 1.406 1.00 0.00 N ATOM 248 CA TYR A 16 -6.963 1.795 0.627 1.00 0.00 C ATOM 249 C TYR A 16 -7.596 0.693 -0.216 1.00 0.00 C ATOM 250 O TYR A 16 -8.798 0.711 -0.479 1.00 0.00 O ATOM 251 CB TYR A 16 -6.496 2.939 -0.275 1.00 0.00 C ATOM 252 CG TYR A 16 -7.606 3.552 -1.101 1.00 0.00 C ATOM 253 CD1 TYR A 16 -8.466 4.494 -0.552 1.00 0.00 C ATOM 254 CD2 TYR A 16 -7.792 3.187 -2.428 1.00 0.00 C ATOM 255 CE1 TYR A 16 -9.481 5.056 -1.303 1.00 0.00 C ATOM 256 CE2 TYR A 16 -8.805 3.744 -3.186 1.00 0.00 C ATOM 257 CZ TYR A 16 -9.646 4.678 -2.619 1.00 0.00 C ATOM 258 OH TYR A 16 -10.656 5.235 -3.369 1.00 0.00 O ATOM 0 H TYR A 16 -4.939 1.669 1.156 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.713 2.173 1.321 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.043 3.715 0.342 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.719 2.569 -0.944 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.340 4.792 0.478 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.135 2.456 -2.875 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.142 5.787 -0.862 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.937 3.449 -4.217 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.634 4.862 -4.275 1.00 0.00 H new ATOM 268 N ALA A 17 -6.777 -0.267 -0.636 1.00 0.00 N ATOM 269 CA ALA A 17 -7.255 -1.379 -1.449 1.00 0.00 C ATOM 270 C ALA A 17 -8.351 -2.156 -0.729 1.00 0.00 C ATOM 271 O ALA A 17 -9.521 -2.092 -1.105 1.00 0.00 O ATOM 272 CB ALA A 17 -6.101 -2.302 -1.809 1.00 0.00 C ATOM 0 H ALA A 17 -5.779 -0.297 -0.426 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.680 -0.970 -2.366 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.472 -3.128 -2.416 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.352 -1.745 -2.372 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.651 -2.695 -0.897 1.00 0.00 H new