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= -0.206 USER MOD Single : A 5 GLN : amide:sc= -0.256 X(o=-0.26,f=-0.029) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.79) 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 13.318 2.486 -3.105 1.00 0.00 N ATOM 19 CA THR A 2 13.928 2.811 -1.821 1.00 0.00 C ATOM 20 C THR A 2 13.147 2.177 -0.672 1.00 0.00 C ATOM 21 O THR A 2 11.974 1.835 -0.821 1.00 0.00 O ATOM 22 CB THR A 2 13.993 4.327 -1.634 1.00 0.00 C ATOM 23 OG1 THR A 2 12.693 4.889 -1.634 1.00 0.00 O ATOM 24 CG2 THR A 2 14.796 5.029 -2.708 1.00 0.00 C ATOM 0 HA THR A 2 14.941 2.408 -1.814 1.00 0.00 H new ATOM 0 HB THR A 2 14.489 4.478 -0.675 1.00 0.00 H new ATOM 0 HG1 THR A 2 12.756 5.859 -1.512 1.00 0.00 H new ATOM 0 HG21 THR A 2 14.802 6.102 -2.515 1.00 0.00 H new ATOM 0 HG22 THR A 2 15.819 4.654 -2.701 1.00 0.00 H new ATOM 0 HG23 THR A 2 14.346 4.838 -3.682 1.00 0.00 H new ATOM 32 N PRO A 3 13.792 2.011 0.496 1.00 0.00 N ATOM 33 CA PRO A 3 13.153 1.414 1.673 1.00 0.00 C ATOM 34 C PRO A 3 11.832 2.091 2.021 1.00 0.00 C ATOM 35 O PRO A 3 10.830 1.424 2.278 1.00 0.00 O ATOM 36 CB PRO A 3 14.177 1.639 2.788 1.00 0.00 C ATOM 37 CG PRO A 3 15.486 1.745 2.085 1.00 0.00 C ATOM 38 CD PRO A 3 15.193 2.391 0.759 1.00 0.00 C ATOM 0 HA PRO A 3 12.903 0.366 1.511 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.956 2.545 3.351 1.00 0.00 H new ATOM 0 HB3 PRO A 3 14.175 0.813 3.499 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.192 2.342 2.662 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.937 0.762 1.949 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.314 3.473 0.804 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.861 2.027 -0.022 1.00 0.00 H new ATOM 46 N ALA A 4 11.836 3.420 2.026 1.00 0.00 N ATOM 47 CA ALA A 4 10.637 4.187 2.342 1.00 0.00 C ATOM 48 C ALA A 4 9.509 3.867 1.368 1.00 0.00 C ATOM 49 O ALA A 4 8.377 3.608 1.776 1.00 0.00 O ATOM 50 CB ALA A 4 10.944 5.677 2.326 1.00 0.00 C ATOM 0 H ALA A 4 12.656 3.988 1.815 1.00 0.00 H new ATOM 0 HA ALA A 4 10.309 3.906 3.343 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.040 6.237 2.564 1.00 0.00 H new ATOM 0 HB2 ALA A 4 11.713 5.898 3.066 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.300 5.965 1.337 1.00 0.00 H new ATOM 56 N GLN A 5 9.826 3.886 0.077 1.00 0.00 N ATOM 57 CA GLN A 5 8.838 3.597 -0.956 1.00 0.00 C ATOM 58 C GLN A 5 8.257 2.198 -0.773 1.00 0.00 C ATOM 59 O GLN A 5 7.076 1.966 -1.032 1.00 0.00 O ATOM 60 CB GLN A 5 9.467 3.728 -2.345 1.00 0.00 C ATOM 61 CG GLN A 5 8.689 4.642 -3.277 1.00 0.00 C ATOM 62 CD GLN A 5 7.519 3.941 -3.938 1.00 0.00 C ATOM 63 OE1 GLN A 5 6.380 4.402 -3.859 1.00 0.00 O ATOM 64 NE2 GLN A 5 7.794 2.821 -4.596 1.00 0.00 N ATOM 0 H GLN A 5 10.758 4.098 -0.278 1.00 0.00 H new ATOM 0 HA GLN A 5 8.028 4.321 -0.865 1.00 0.00 H new ATOM 0 HB2 GLN A 5 10.483 4.108 -2.241 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.541 2.739 -2.797 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.323 5.501 -2.715 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.359 5.026 -4.046 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.753 2.475 -4.636 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.046 2.306 -5.062 1.00 0.00 H new ATOM 73 N ARG A 6 9.095 1.269 -0.323 1.00 0.00 N ATOM 74 CA ARG A 6 8.664 -0.106 -0.103 1.00 0.00 C ATOM 75 C ARG A 6 7.661 -0.181 1.043 1.00 0.00 C ATOM 76 O ARG A 6 6.553 -0.690 0.878 1.00 0.00 O ATOM 77 CB ARG A 6 9.870 -0.999 0.197 1.00 0.00 C ATOM 78 CG ARG A 6 10.458 -1.662 -1.039 1.00 0.00 C ATOM 79 CD ARG A 6 9.933 -3.078 -1.215 1.00 0.00 C ATOM 80 NE ARG A 6 10.464 -3.712 -2.420 1.00 0.00 N ATOM 81 CZ ARG A 6 10.006 -4.859 -2.917 1.00 0.00 C ATOM 82 NH1 ARG A 6 9.010 -5.499 -2.318 1.00 0.00 N ATOM 83 NH2 ARG A 6 10.545 -5.366 -4.017 1.00 0.00 N ATOM 0 H ARG A 6 10.076 1.444 -0.104 1.00 0.00 H new ATOM 0 HA ARG A 6 8.178 -0.460 -1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.643 -0.402 0.681 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.573 -1.771 0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.214 -1.070 -1.921 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.545 -1.683 -0.960 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.200 -3.675 -0.343 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.844 -3.058 -1.266 1.00 0.00 H new ATOM 0 HE ARG A 6 11.230 -3.249 -2.909 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.591 -5.113 -1.472 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.663 -6.377 -2.703 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.310 -4.877 -4.482 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.195 -6.245 -4.398 1.00 0.00 H new ATOM 97 N GLN A 7 8.056 0.333 2.203 1.00 0.00 N ATOM 98 CA GLN A 7 7.190 0.327 3.376 1.00 0.00 C ATOM 99 C GLN A 7 5.906 1.103 3.104 1.00 0.00 C ATOM 100 O GLN A 7 4.821 0.696 3.517 1.00 0.00 O ATOM 101 CB GLN A 7 7.919 0.926 4.580 1.00 0.00 C ATOM 102 CG GLN A 7 7.127 0.840 5.875 1.00 0.00 C ATOM 103 CD GLN A 7 6.675 2.199 6.375 1.00 0.00 C ATOM 104 OE1 GLN A 7 5.744 2.794 5.832 1.00 0.00 O ATOM 105 NE2 GLN A 7 7.334 2.696 7.414 1.00 0.00 N ATOM 0 H GLN A 7 8.970 0.759 2.356 1.00 0.00 H new ATOM 0 HA GLN A 7 6.929 -0.707 3.600 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.871 0.411 4.711 1.00 0.00 H new ATOM 0 HB3 GLN A 7 8.148 1.971 4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 7 6.254 0.205 5.721 1.00 0.00 H new ATOM 0 HG3 GLN A 7 7.739 0.361 6.639 1.00 0.00 H new ATOM 0 HE21 GLN A 7 8.099 2.168 7.833 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.075 3.606 7.794 1.00 0.00 H new ATOM 114 N ALA A 8 6.038 2.222 2.399 1.00 0.00 N ATOM 115 CA ALA A 8 4.888 3.052 2.065 1.00 0.00 C ATOM 116 C ALA A 8 3.871 2.260 1.252 1.00 0.00 C ATOM 117 O ALA A 8 2.697 2.176 1.616 1.00 0.00 O ATOM 118 CB ALA A 8 5.333 4.289 1.299 1.00 0.00 C ATOM 0 H ALA A 8 6.929 2.574 2.049 1.00 0.00 H new ATOM 0 HA ALA A 8 4.412 3.369 2.993 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.463 4.899 1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.023 4.868 1.913 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.832 3.987 0.378 1.00 0.00 H new ATOM 124 N ARG A 9 4.334 1.671 0.154 1.00 0.00 N ATOM 125 CA ARG A 9 3.469 0.875 -0.706 1.00 0.00 C ATOM 126 C ARG A 9 2.955 -0.349 0.044 1.00 0.00 C ATOM 127 O ARG A 9 1.839 -0.812 -0.192 1.00 0.00 O ATOM 128 CB ARG A 9 4.221 0.445 -1.968 1.00 0.00 C ATOM 129 CG ARG A 9 3.609 0.981 -3.251 1.00 0.00 C ATOM 130 CD ARG A 9 2.524 0.056 -3.779 1.00 0.00 C ATOM 131 NE ARG A 9 1.234 0.305 -3.140 1.00 0.00 N ATOM 132 CZ ARG A 9 0.087 -0.232 -3.550 1.00 0.00 C ATOM 133 NH1 ARG A 9 0.065 -1.048 -4.596 1.00 0.00 N ATOM 134 NH2 ARG A 9 -1.041 0.047 -2.912 1.00 0.00 N ATOM 0 H ARG A 9 5.303 1.731 -0.160 1.00 0.00 H new ATOM 0 HA ARG A 9 2.616 1.487 -1.000 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.255 0.784 -1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.245 -0.644 -2.014 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.189 1.970 -3.069 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.387 1.099 -4.005 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.427 0.189 -4.856 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.818 -0.980 -3.611 1.00 0.00 H new ATOM 0 HE ARG A 9 1.211 0.927 -2.332 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.930 -1.267 -5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.817 -1.457 -4.906 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.030 0.673 -2.107 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.920 -0.364 -3.226 1.00 0.00 H new ATOM 148 N LEU A 10 3.777 -0.865 0.954 1.00 0.00 N ATOM 149 CA LEU A 10 3.411 -2.030 1.747 1.00 0.00 C ATOM 150 C LEU A 10 2.136 -1.763 2.539 1.00 0.00 C ATOM 151 O LEU A 10 1.138 -2.471 2.390 1.00 0.00 O ATOM 152 CB LEU A 10 4.551 -2.396 2.698 1.00 0.00 C ATOM 153 CG LEU A 10 5.691 -3.193 2.065 1.00 0.00 C ATOM 154 CD1 LEU A 10 6.968 -3.033 2.875 1.00 0.00 C ATOM 155 CD2 LEU A 10 5.310 -4.660 1.949 1.00 0.00 C ATOM 0 H LEU A 10 4.704 -0.491 1.159 1.00 0.00 H new ATOM 0 HA LEU A 10 3.229 -2.865 1.070 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.960 -1.478 3.120 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.141 -2.973 3.527 1.00 0.00 H new ATOM 0 HG LEU A 10 5.872 -2.804 1.063 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.769 -3.607 2.409 1.00 0.00 H new ATOM 0 HD12 LEU A 10 7.249 -1.980 2.908 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.803 -3.396 3.889 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.132 -5.215 1.496 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.104 -5.062 2.941 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.421 -4.757 1.326 1.00 0.00 H new ATOM 167 N LEU A 11 2.173 -0.729 3.374 1.00 0.00 N ATOM 168 CA LEU A 11 1.021 -0.359 4.182 1.00 0.00 C ATOM 169 C LEU A 11 -0.163 -0.003 3.293 1.00 0.00 C ATOM 170 O LEU A 11 -1.296 -0.403 3.558 1.00 0.00 O ATOM 171 CB LEU A 11 1.370 0.818 5.081 1.00 0.00 C ATOM 172 CG LEU A 11 0.602 0.878 6.403 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.898 0.872 6.152 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.001 -0.280 7.305 1.00 0.00 C ATOM 0 H LEU A 11 2.990 -0.133 3.507 1.00 0.00 H new ATOM 0 HA LEU A 11 0.745 -1.211 4.803 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.437 0.783 5.300 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.188 1.741 4.531 1.00 0.00 H new ATOM 0 HG LEU A 11 0.859 1.809 6.908 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.426 0.915 7.104 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.169 1.737 5.547 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.175 -0.041 5.624 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.445 -0.221 8.241 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.775 -1.223 6.808 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.069 -0.227 7.514 1.00 0.00 H new ATOM 185 N ARG A 12 0.112 0.748 2.231 1.00 0.00 N ATOM 186 CA ARG A 12 -0.927 1.154 1.295 1.00 0.00 C ATOM 187 C ARG A 12 -1.581 -0.067 0.657 1.00 0.00 C ATOM 188 O ARG A 12 -2.802 -0.127 0.517 1.00 0.00 O ATOM 189 CB ARG A 12 -0.336 2.058 0.213 1.00 0.00 C ATOM 190 CG ARG A 12 -0.209 3.512 0.639 1.00 0.00 C ATOM 191 CD ARG A 12 -0.848 4.450 -0.371 1.00 0.00 C ATOM 192 NE ARG A 12 0.011 4.674 -1.531 1.00 0.00 N ATOM 193 CZ ARG A 12 1.165 5.334 -1.482 1.00 0.00 C ATOM 194 NH1 ARG A 12 1.601 5.840 -0.335 1.00 0.00 N ATOM 195 NH2 ARG A 12 1.887 5.491 -2.584 1.00 0.00 N ATOM 0 H ARG A 12 1.046 1.087 1.998 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.689 1.708 1.844 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.649 1.682 -0.065 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.962 2.002 -0.678 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.681 3.649 1.612 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.844 3.766 0.757 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.800 4.034 -0.700 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.066 5.404 0.108 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.292 4.303 -2.431 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.050 5.724 0.516 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.487 6.345 -0.304 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.557 5.106 -3.469 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.772 5.997 -2.546 1.00 0.00 H new ATOM 209 N MET A 13 -0.759 -1.043 0.278 1.00 0.00 N ATOM 210 CA MET A 13 -1.261 -2.266 -0.337 1.00 0.00 C ATOM 211 C MET A 13 -2.211 -2.986 0.612 1.00 0.00 C ATOM 212 O MET A 13 -3.370 -3.234 0.278 1.00 0.00 O ATOM 213 CB MET A 13 -0.100 -3.189 -0.719 1.00 0.00 C ATOM 214 CG MET A 13 0.039 -3.400 -2.218 1.00 0.00 C ATOM 215 SD MET A 13 1.755 -3.613 -2.732 1.00 0.00 S ATOM 216 CE MET A 13 2.045 -5.312 -2.246 1.00 0.00 C ATOM 0 H MET A 13 0.255 -1.010 0.386 1.00 0.00 H new ATOM 0 HA MET A 13 -1.806 -1.997 -1.242 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.829 -2.771 -0.331 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.241 -4.156 -0.236 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.536 -4.278 -2.513 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.390 -2.547 -2.743 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.067 -5.593 -2.499 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.896 -5.413 -1.171 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.348 -5.965 -2.772 1.00 0.00 H new ATOM 226 N SER A 14 -1.714 -3.312 1.801 1.00 0.00 N ATOM 227 CA SER A 14 -2.521 -3.996 2.802 1.00 0.00 C ATOM 228 C SER A 14 -3.678 -3.110 3.251 1.00 0.00 C ATOM 229 O SER A 14 -4.750 -3.602 3.605 1.00 0.00 O ATOM 230 CB SER A 14 -1.658 -4.386 4.005 1.00 0.00 C ATOM 231 OG SER A 14 -1.869 -5.740 4.367 1.00 0.00 O ATOM 0 H SER A 14 -0.757 -3.113 2.093 1.00 0.00 H new ATOM 0 HA SER A 14 -2.930 -4.902 2.355 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.606 -4.230 3.768 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.894 -3.739 4.850 1.00 0.00 H new ATOM 0 HG SER A 14 -1.305 -5.965 5.136 1.00 0.00 H new ATOM 237 N ALA A 15 -3.452 -1.800 3.230 1.00 0.00 N ATOM 238 CA ALA A 15 -4.474 -0.840 3.629 1.00 0.00 C ATOM 239 C ALA A 15 -5.725 -0.990 2.771 1.00 0.00 C ATOM 240 O ALA A 15 -6.794 -1.342 3.271 1.00 0.00 O ATOM 241 CB ALA A 15 -3.930 0.578 3.530 1.00 0.00 C ATOM 0 H ALA A 15 -2.569 -1.379 2.941 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.747 -1.041 4.665 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.702 1.286 3.831 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.066 0.683 4.187 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.631 0.782 2.502 1.00 0.00 H new ATOM 247 N TYR A 16 -5.584 -0.724 1.477 1.00 0.00 N ATOM 248 CA TYR A 16 -6.701 -0.835 0.548 1.00 0.00 C ATOM 249 C TYR A 16 -7.229 -2.266 0.510 1.00 0.00 C ATOM 250 O TYR A 16 -8.420 -2.494 0.303 1.00 0.00 O ATOM 251 CB TYR A 16 -6.271 -0.398 -0.854 1.00 0.00 C ATOM 252 CG TYR A 16 -7.377 -0.481 -1.882 1.00 0.00 C ATOM 253 CD1 TYR A 16 -7.719 -1.694 -2.467 1.00 0.00 C ATOM 254 CD2 TYR A 16 -8.079 0.654 -2.269 1.00 0.00 C ATOM 255 CE1 TYR A 16 -8.729 -1.774 -3.407 1.00 0.00 C ATOM 256 CE2 TYR A 16 -9.090 0.582 -3.208 1.00 0.00 C ATOM 257 CZ TYR A 16 -9.411 -0.633 -3.774 1.00 0.00 C ATOM 258 OH TYR A 16 -10.418 -0.709 -4.709 1.00 0.00 O ATOM 0 H TYR A 16 -4.707 -0.430 1.048 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.500 -0.179 0.894 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.905 0.628 -0.809 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.437 -1.020 -1.179 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.187 -2.589 -2.182 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.830 1.608 -1.829 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -8.983 -2.725 -3.852 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.626 1.474 -3.497 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.798 0.183 -4.854 1.00 0.00 H new ATOM 268 N ALA A 17 -6.331 -3.225 0.714 1.00 0.00 N ATOM 269 CA ALA A 17 -6.701 -4.634 0.705 1.00 0.00 C ATOM 270 C ALA A 17 -7.691 -4.948 1.821 1.00 0.00 C ATOM 271 O ALA A 17 -8.792 -5.439 1.569 1.00 0.00 O ATOM 272 CB ALA A 17 -5.460 -5.504 0.837 1.00 0.00 C ATOM 0 H ALA A 17 -5.341 -3.051 0.888 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.186 -4.852 -0.247 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.750 -6.555 0.829 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.787 -5.307 0.003 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.953 -5.275 1.774 1.00 0.00 H new