USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 141 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 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 170:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 170:sc= -0.118 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 51 N CYS A 4 8.599 -4.627 -4.649 1.00 50.25 N ATOM 52 CA CYS A 4 9.526 -5.718 -4.374 1.00 40.24 C ATOM 53 C CYS A 4 10.661 -5.252 -3.467 1.00 14.34 C ATOM 54 O CYS A 4 11.278 -6.054 -2.766 1.00 40.21 O ATOM 55 CB CYS A 4 10.098 -6.271 -5.681 1.00 41.43 C ATOM 56 SG CYS A 4 9.067 -7.554 -6.460 1.00 74.32 S ATOM 0 HA CYS A 4 8.976 -6.508 -3.862 1.00 40.24 H new ATOM 0 HB2 CYS A 4 10.229 -5.449 -6.384 1.00 41.43 H new ATOM 0 HB3 CYS A 4 11.088 -6.684 -5.486 1.00 41.43 H new ATOM 0 HG CYS A 4 9.632 -7.957 -7.559 1.00 74.32 H new ATOM 61 N TRP A 5 10.929 -3.951 -3.485 1.00 34.12 N ATOM 62 CA TRP A 5 11.989 -3.378 -2.663 1.00 53.22 C ATOM 63 C TRP A 5 11.607 -3.403 -1.187 1.00 43.12 C ATOM 64 O TRP A 5 12.472 -3.486 -0.315 1.00 14.14 O ATOM 65 CB TRP A 5 12.283 -1.943 -3.102 1.00 52.54 C ATOM 66 CG TRP A 5 13.276 -1.855 -4.221 1.00 70.55 C ATOM 67 CD1 TRP A 5 14.626 -1.686 -4.108 1.00 2.45 C ATOM 68 CD2 TRP A 5 12.996 -1.932 -5.623 1.00 61.15 C ATOM 69 NE1 TRP A 5 15.203 -1.652 -5.354 1.00 53.04 N ATOM 70 CE2 TRP A 5 14.224 -1.802 -6.301 1.00 42.11 C ATOM 71 CE3 TRP A 5 11.828 -2.100 -6.372 1.00 43.03 C ATOM 72 CZ2 TRP A 5 14.315 -1.833 -7.690 1.00 74.51 C ATOM 73 CZ3 TRP A 5 11.920 -2.131 -7.751 1.00 13.32 C ATOM 74 CH2 TRP A 5 13.155 -1.999 -8.398 1.00 44.12 C ATOM 0 H TRP A 5 10.427 -3.274 -4.059 1.00 34.12 H new ATOM 0 HA TRP A 5 12.886 -3.983 -2.797 1.00 53.22 H new ATOM 0 HB2 TRP A 5 11.353 -1.468 -3.414 1.00 52.54 H new ATOM 0 HB3 TRP A 5 12.658 -1.379 -2.248 1.00 52.54 H new ATOM 0 HD1 TRP A 5 15.162 -1.593 -3.175 1.00 2.45 H new ATOM 0 HE1 TRP A 5 16.198 -1.534 -5.544 1.00 53.04 H new ATOM 0 HE3 TRP A 5 10.871 -2.204 -5.882 1.00 43.03 H new ATOM 0 HZ2 TRP A 5 15.266 -1.730 -8.191 1.00 74.51 H new ATOM 0 HZ3 TRP A 5 11.024 -2.259 -8.340 1.00 13.32 H new ATOM 0 HH2 TRP A 5 13.193 -2.029 -9.477 1.00 44.12 H new ATOM 85 N SER A 6 10.308 -3.331 -0.915 1.00 3.14 N ATOM 86 CA SER A 6 9.813 -3.342 0.457 1.00 43.21 C ATOM 87 C SER A 6 10.140 -4.665 1.142 1.00 60.31 C ATOM 88 O SER A 6 10.194 -4.746 2.369 1.00 4.14 O ATOM 89 CB SER A 6 8.302 -3.103 0.478 1.00 3.11 C ATOM 90 OG SER A 6 7.594 -4.291 0.171 1.00 32.14 O ATOM 0 H SER A 6 9.580 -3.264 -1.626 1.00 3.14 H new ATOM 0 HA SER A 6 10.308 -2.539 1.002 1.00 43.21 H new ATOM 0 HB2 SER A 6 8.002 -2.741 1.461 1.00 3.11 H new ATOM 0 HB3 SER A 6 8.043 -2.326 -0.241 1.00 3.11 H new ATOM 0 HG SER A 6 6.631 -4.113 0.193 1.00 32.14 H new ATOM 96 N CYS A 7 10.357 -5.702 0.339 1.00 11.12 N ATOM 97 CA CYS A 7 10.678 -7.023 0.865 1.00 31.13 C ATOM 98 C CYS A 7 12.070 -7.036 1.490 1.00 20.30 C ATOM 99 O CYS A 7 12.449 -7.992 2.168 1.00 24.20 O ATOM 100 CB CYS A 7 10.596 -8.071 -0.246 1.00 74.31 C ATOM 101 SG CYS A 7 8.899 -8.599 -0.646 1.00 73.41 S ATOM 0 H CYS A 7 10.316 -5.652 -0.679 1.00 11.12 H new ATOM 0 HA CYS A 7 9.949 -7.266 1.638 1.00 31.13 H new ATOM 0 HB2 CYS A 7 11.061 -7.668 -1.146 1.00 74.31 H new ATOM 0 HB3 CYS A 7 11.177 -8.945 0.050 1.00 74.31 H new ATOM 0 HG CYS A 7 8.912 -9.317 -1.729 1.00 73.41 H new ATOM 106 N LEU A 8 12.827 -5.970 1.257 1.00 13.44 N ATOM 107 CA LEU A 8 14.177 -5.857 1.797 1.00 23.13 C ATOM 108 C LEU A 8 14.160 -5.906 3.322 1.00 62.23 C ATOM 109 O LEU A 8 14.978 -6.587 3.941 1.00 44.43 O ATOM 110 CB LEU A 8 14.830 -4.557 1.325 1.00 40.12 C ATOM 111 CG LEU A 8 16.130 -4.164 2.028 1.00 14.02 C ATOM 112 CD1 LEU A 8 17.124 -3.589 1.031 1.00 33.40 C ATOM 113 CD2 LEU A 8 15.852 -3.166 3.143 1.00 40.22 C ATOM 0 H LEU A 8 12.529 -5.171 0.697 1.00 13.44 H new ATOM 0 HA LEU A 8 14.759 -6.703 1.431 1.00 23.13 H new ATOM 0 HB2 LEU A 8 15.029 -4.641 0.257 1.00 40.12 H new ATOM 0 HB3 LEU A 8 14.112 -3.747 1.452 1.00 40.12 H new ATOM 0 HG LEU A 8 16.567 -5.060 2.469 1.00 14.02 H new ATOM 0 HD11 LEU A 8 18.043 -3.315 1.550 1.00 33.40 H new ATOM 0 HD12 LEU A 8 17.347 -4.335 0.268 1.00 33.40 H new ATOM 0 HD13 LEU A 8 16.696 -2.704 0.560 1.00 33.40 H new ATOM 0 HD21 LEU A 8 16.788 -2.897 3.633 1.00 40.22 H new ATOM 0 HD22 LEU A 8 15.392 -2.271 2.724 1.00 40.22 H new ATOM 0 HD23 LEU A 8 15.177 -3.614 3.872 1.00 40.22 H new ATOM 125 N VAL A 9 13.221 -5.182 3.922 1.00 51.45 N ATOM 126 CA VAL A 9 13.095 -5.145 5.374 1.00 54.14 C ATOM 127 C VAL A 9 12.704 -6.511 5.926 1.00 73.11 C ATOM 128 O VAL A 9 12.878 -6.786 7.114 1.00 50.05 O ATOM 129 CB VAL A 9 12.050 -4.105 5.820 1.00 51.10 C ATOM 130 CG1 VAL A 9 10.655 -4.527 5.383 1.00 24.24 C ATOM 131 CG2 VAL A 9 12.108 -3.905 7.327 1.00 40.22 C ATOM 0 H VAL A 9 12.536 -4.613 3.425 1.00 51.45 H new ATOM 0 HA VAL A 9 14.070 -4.862 5.770 1.00 54.14 H new ATOM 0 HB VAL A 9 12.282 -3.154 5.341 1.00 51.10 H new ATOM 0 HG11 VAL A 9 9.931 -3.780 5.707 1.00 24.24 H new ATOM 0 HG12 VAL A 9 10.625 -4.614 4.297 1.00 24.24 H new ATOM 0 HG13 VAL A 9 10.409 -5.489 5.831 1.00 24.24 H new ATOM 0 HG21 VAL A 9 11.363 -3.167 7.625 1.00 40.22 H new ATOM 0 HG22 VAL A 9 11.902 -4.851 7.828 1.00 40.22 H new ATOM 0 HG23 VAL A 9 13.100 -3.553 7.609 1.00 40.22 H new ATOM 141 N CYS A 10 12.174 -7.365 5.056 1.00 23.25 N ATOM 142 CA CYS A 10 11.758 -8.704 5.456 1.00 70.12 C ATOM 143 C CYS A 10 12.964 -9.558 5.837 1.00 41.32 C ATOM 144 O CYS A 10 12.839 -10.529 6.583 1.00 45.44 O ATOM 145 CB CYS A 10 10.980 -9.378 4.324 1.00 53.32 C ATOM 146 SG CYS A 10 9.407 -10.132 4.849 1.00 21.21 S ATOM 0 H CYS A 10 12.023 -7.153 4.070 1.00 23.25 H new ATOM 0 HA CYS A 10 11.111 -8.611 6.328 1.00 70.12 H new ATOM 0 HB2 CYS A 10 10.776 -8.640 3.548 1.00 53.32 H new ATOM 0 HB3 CYS A 10 11.607 -10.148 3.874 1.00 53.32 H new ATOM 0 HG CYS A 10 8.822 -10.674 3.823 1.00 21.21 H new ATOM 151 N ALA A 11 14.131 -9.188 5.319 1.00 10.13 N ATOM 152 CA ALA A 11 15.360 -9.917 5.607 1.00 73.43 C ATOM 153 C ALA A 11 15.789 -9.719 7.056 1.00 24.44 C ATOM 154 O ALA A 11 16.701 -10.389 7.540 1.00 22.33 O ATOM 155 CB ALA A 11 16.468 -9.478 4.661 1.00 33.30 C ATOM 0 H ALA A 11 14.251 -8.388 4.698 1.00 10.13 H new ATOM 0 HA ALA A 11 15.167 -10.979 5.455 1.00 73.43 H new ATOM 0 HB1 ALA A 11 17.380 -10.030 4.887 1.00 33.30 H new ATOM 0 HB2 ALA A 11 16.169 -9.678 3.632 1.00 33.30 H new ATOM 0 HB3 ALA A 11 16.650 -8.411 4.785 1.00 33.30 H new ATOM 161 N ALA A 12 15.127 -8.795 7.744 1.00 42.20 N ATOM 162 CA ALA A 12 15.440 -8.510 9.139 1.00 42.12 C ATOM 163 C ALA A 12 14.998 -9.653 10.045 1.00 34.34 C ATOM 164 O ALA A 12 15.314 -9.674 11.235 1.00 20.03 O ATOM 165 CB ALA A 12 14.785 -7.207 9.571 1.00 13.32 C ATOM 0 H ALA A 12 14.370 -8.231 7.358 1.00 42.20 H new ATOM 0 HA ALA A 12 16.521 -8.407 9.230 1.00 42.12 H new ATOM 0 HB1 ALA A 12 15.027 -7.007 10.615 1.00 13.32 H new ATOM 0 HB2 ALA A 12 15.154 -6.391 8.950 1.00 13.32 H new ATOM 0 HB3 ALA A 12 13.704 -7.288 9.459 1.00 13.32 H new ATOM 171 N CYS A 13 14.263 -10.603 9.476 1.00 22.22 N ATOM 172 CA CYS A 13 13.775 -11.750 10.233 1.00 44.12 C ATOM 173 C CYS A 13 14.905 -12.738 10.512 1.00 54.33 C ATOM 174 O CYS A 13 14.996 -13.788 9.876 1.00 42.44 O ATOM 175 CB CYS A 13 12.648 -12.449 9.470 1.00 44.12 C ATOM 176 SG CYS A 13 10.977 -11.902 9.946 1.00 23.12 S ATOM 0 H CYS A 13 13.992 -10.601 8.493 1.00 22.22 H new ATOM 0 HA CYS A 13 13.389 -11.388 11.186 1.00 44.12 H new ATOM 0 HB2 CYS A 13 12.785 -12.276 8.403 1.00 44.12 H new ATOM 0 HB3 CYS A 13 12.727 -13.524 9.632 1.00 44.12 H new ATOM 0 HG CYS A 13 10.108 -12.384 9.109 1.00 23.12 H new ATOM 181 N SER A 14 15.762 -12.393 11.467 1.00 21.42 N ATOM 182 CA SER A 14 16.887 -13.247 11.828 1.00 24.55 C ATOM 183 C SER A 14 16.603 -14.002 13.124 1.00 71.04 C ATOM 184 O SER A 14 17.147 -15.081 13.360 1.00 45.51 O ATOM 185 CB SER A 14 18.160 -12.413 11.980 1.00 4.44 C ATOM 186 OG SER A 14 19.197 -13.168 12.583 1.00 70.22 O ATOM 0 H SER A 14 15.699 -11.528 12.005 1.00 21.42 H new ATOM 0 HA SER A 14 17.030 -13.974 11.028 1.00 24.55 H new ATOM 0 HB2 SER A 14 18.485 -12.059 11.002 1.00 4.44 H new ATOM 0 HB3 SER A 14 17.950 -11.531 12.584 1.00 4.44 H new ATOM 0 HG SER A 14 20.000 -12.612 12.667 1.00 70.22 H new ATOM 192 N VAL A 15 15.745 -13.426 13.960 1.00 23.34 N ATOM 193 CA VAL A 15 15.386 -14.043 15.232 1.00 63.44 C ATOM 194 C VAL A 15 14.273 -15.069 15.050 1.00 64.44 C ATOM 195 O VAL A 15 14.062 -15.928 15.905 1.00 22.11 O ATOM 196 CB VAL A 15 14.935 -12.989 16.260 1.00 74.14 C ATOM 197 CG1 VAL A 15 14.649 -13.642 17.604 1.00 43.43 C ATOM 198 CG2 VAL A 15 15.985 -11.898 16.400 1.00 42.13 C ATOM 0 H VAL A 15 15.286 -12.533 13.780 1.00 23.34 H new ATOM 0 HA VAL A 15 16.280 -14.543 15.605 1.00 63.44 H new ATOM 0 HB VAL A 15 14.013 -12.530 15.903 1.00 74.14 H new ATOM 0 HG11 VAL A 15 14.332 -12.882 18.318 1.00 43.43 H new ATOM 0 HG12 VAL A 15 13.858 -14.383 17.488 1.00 43.43 H new ATOM 0 HG13 VAL A 15 15.552 -14.130 17.971 1.00 43.43 H new ATOM 0 HG21 VAL A 15 15.650 -11.162 17.130 1.00 42.13 H new ATOM 0 HG22 VAL A 15 16.925 -12.338 16.734 1.00 42.13 H new ATOM 0 HG23 VAL A 15 16.134 -11.411 15.436 1.00 42.13 H new ATOM 208 N GLU A 16 13.565 -14.973 13.929 1.00 71.42 N ATOM 209 CA GLU A 16 12.473 -15.894 13.635 1.00 12.21 C ATOM 210 C GLU A 16 12.381 -16.168 12.137 1.00 75.22 C ATOM 211 O GLU A 16 12.676 -15.299 11.316 1.00 64.25 O ATOM 212 CB GLU A 16 11.146 -15.325 14.143 1.00 23.02 C ATOM 213 CG GLU A 16 10.130 -16.391 14.517 1.00 24.15 C ATOM 214 CD GLU A 16 10.253 -16.831 15.963 1.00 34.44 C ATOM 215 OE1 GLU A 16 9.796 -16.083 16.853 1.00 62.04 O ATOM 216 OE2 GLU A 16 10.805 -17.925 16.205 1.00 32.21 O ATOM 0 H GLU A 16 13.728 -14.268 13.210 1.00 71.42 H new ATOM 0 HA GLU A 16 12.677 -16.834 14.147 1.00 12.21 H new ATOM 0 HB2 GLU A 16 11.339 -14.698 15.013 1.00 23.02 H new ATOM 0 HB3 GLU A 16 10.718 -14.681 13.374 1.00 23.02 H new ATOM 0 HG2 GLU A 16 9.125 -16.007 14.342 1.00 24.15 H new ATOM 0 HG3 GLU A 16 10.259 -17.255 13.866 1.00 24.15 H new ATOM 223 N LEU A 17 11.969 -17.382 11.788 1.00 32.11 N ATOM 224 CA LEU A 17 11.838 -17.773 10.389 1.00 54.23 C ATOM 225 C LEU A 17 10.535 -17.246 9.796 1.00 14.21 C ATOM 226 O LEU A 17 10.356 -17.229 8.577 1.00 3.04 O ATOM 227 CB LEU A 17 11.892 -19.296 10.257 1.00 51.22 C ATOM 228 CG LEU A 17 12.542 -19.836 8.983 1.00 63.42 C ATOM 229 CD1 LEU A 17 14.055 -19.703 9.058 1.00 24.20 C ATOM 230 CD2 LEU A 17 12.143 -21.287 8.755 1.00 65.14 C ATOM 0 H LEU A 17 11.720 -18.113 12.455 1.00 32.11 H new ATOM 0 HA LEU A 17 12.670 -17.337 9.836 1.00 54.23 H new ATOM 0 HB2 LEU A 17 12.433 -19.696 11.115 1.00 51.22 H new ATOM 0 HB3 LEU A 17 10.874 -19.682 10.314 1.00 51.22 H new ATOM 0 HG LEU A 17 12.187 -19.245 8.138 1.00 63.42 H new ATOM 0 HD11 LEU A 17 14.500 -20.092 8.143 1.00 24.20 H new ATOM 0 HD12 LEU A 17 14.323 -18.653 9.173 1.00 24.20 H new ATOM 0 HD13 LEU A 17 14.428 -20.268 9.912 1.00 24.20 H new ATOM 0 HD21 LEU A 17 12.615 -21.655 7.844 1.00 65.14 H new ATOM 0 HD22 LEU A 17 12.468 -21.891 9.602 1.00 65.14 H new ATOM 0 HD23 LEU A 17 11.060 -21.355 8.656 1.00 65.14 H new ATOM 242 N LEU A 18 9.627 -16.814 10.665 1.00 25.33 N ATOM 243 CA LEU A 18 8.341 -16.284 10.228 1.00 13.23 C ATOM 244 C LEU A 18 8.531 -15.084 9.306 1.00 3.22 C ATOM 245 O LEU A 18 8.079 -15.090 8.162 1.00 12.43 O ATOM 246 CB LEU A 18 7.495 -15.883 11.438 1.00 12.40 C ATOM 247 CG LEU A 18 5.981 -16.024 11.275 1.00 20.53 C ATOM 248 CD1 LEU A 18 5.495 -15.219 10.080 1.00 31.33 C ATOM 249 CD2 LEU A 18 5.596 -17.489 11.126 1.00 34.03 C ATOM 0 H LEU A 18 9.758 -16.821 11.676 1.00 25.33 H new ATOM 0 HA LEU A 18 7.823 -17.066 9.673 1.00 13.23 H new ATOM 0 HB2 LEU A 18 7.806 -16.487 12.290 1.00 12.40 H new ATOM 0 HB3 LEU A 18 7.719 -14.845 11.685 1.00 12.40 H new ATOM 0 HG LEU A 18 5.500 -15.631 12.171 1.00 20.53 H new ATOM 0 HD11 LEU A 18 4.415 -15.332 9.980 1.00 31.33 H new ATOM 0 HD12 LEU A 18 5.738 -14.167 10.227 1.00 31.33 H new ATOM 0 HD13 LEU A 18 5.983 -15.581 9.175 1.00 31.33 H new ATOM 0 HD21 LEU A 18 4.515 -17.571 11.011 1.00 34.03 H new ATOM 0 HD22 LEU A 18 6.087 -17.907 10.247 1.00 34.03 H new ATOM 0 HD23 LEU A 18 5.909 -18.040 12.013 1.00 34.03 H new ATOM 274 N LEU A 20 10.926 -14.302 7.759 1.00 52.20 N ATOM 275 CA LEU A 20 11.693 -14.732 6.595 1.00 3.22 C ATOM 276 C LEU A 20 10.794 -14.871 5.371 1.00 20.31 C ATOM 277 O LEU A 20 11.260 -14.801 4.234 1.00 42.31 O ATOM 278 CB LEU A 20 12.392 -16.062 6.883 1.00 13.13 C ATOM 279 CG LEU A 20 13.694 -16.315 6.123 1.00 51.32 C ATOM 280 CD1 LEU A 20 14.834 -15.518 6.737 1.00 23.03 C ATOM 281 CD2 LEU A 20 14.025 -17.800 6.111 1.00 74.15 C ATOM 0 HA LEU A 20 12.445 -13.971 6.385 1.00 3.22 H new ATOM 0 HB2 LEU A 20 12.602 -16.115 7.951 1.00 13.13 H new ATOM 0 HB3 LEU A 20 11.698 -16.871 6.654 1.00 13.13 H new ATOM 0 HG LEU A 20 13.561 -15.985 5.093 1.00 51.32 H new ATOM 0 HD11 LEU A 20 15.753 -15.711 6.183 1.00 23.03 H new ATOM 0 HD12 LEU A 20 14.600 -14.454 6.692 1.00 23.03 H new ATOM 0 HD13 LEU A 20 14.968 -15.817 7.777 1.00 23.03 H new ATOM 0 HD21 LEU A 20 14.955 -17.961 5.566 1.00 74.15 H new ATOM 0 HD22 LEU A 20 14.139 -18.156 7.135 1.00 74.15 H new ATOM 0 HD23 LEU A 20 13.219 -18.349 5.624 1.00 74.15 H new ATOM 293 N VAL A 21 9.502 -15.068 5.612 1.00 55.31 N ATOM 294 CA VAL A 21 8.536 -15.214 4.529 1.00 12.54 C ATOM 295 C VAL A 21 8.480 -13.956 3.670 1.00 55.31 C ATOM 296 O VAL A 21 8.130 -14.011 2.490 1.00 3.32 O ATOM 297 CB VAL A 21 7.126 -15.515 5.072 1.00 40.22 C ATOM 298 CG1 VAL A 21 7.150 -16.742 5.970 1.00 63.21 C ATOM 299 CG2 VAL A 21 6.574 -14.309 5.817 1.00 34.44 C ATOM 0 H VAL A 21 9.100 -15.130 6.547 1.00 55.31 H new ATOM 0 HA VAL A 21 8.869 -16.053 3.918 1.00 12.54 H new ATOM 0 HB VAL A 21 6.468 -15.725 4.229 1.00 40.22 H new ATOM 0 HG11 VAL A 21 6.145 -16.939 6.344 1.00 63.21 H new ATOM 0 HG12 VAL A 21 7.500 -17.603 5.401 1.00 63.21 H new ATOM 0 HG13 VAL A 21 7.822 -16.565 6.810 1.00 63.21 H new ATOM 0 HG21 VAL A 21 5.577 -14.539 6.194 1.00 34.44 H new ATOM 0 HG22 VAL A 21 7.231 -14.066 6.652 1.00 34.44 H new ATOM 0 HG23 VAL A 21 6.518 -13.457 5.139 1.00 34.44 H new ATOM 322 N ALA A 23 10.903 -12.327 2.597 1.00 52.31 N ATOM 323 CA ALA A 23 11.956 -12.411 1.593 1.00 4.50 C ATOM 324 C ALA A 23 11.378 -12.704 0.213 1.00 33.51 C ATOM 325 O ALA A 23 11.943 -12.307 -0.805 1.00 25.30 O ATOM 326 CB ALA A 23 12.971 -13.477 1.980 1.00 14.52 C ATOM 0 HA ALA A 23 12.459 -11.445 1.549 1.00 4.50 H new ATOM 0 HB1 ALA A 23 13.752 -13.529 1.221 1.00 14.52 H new ATOM 0 HB2 ALA A 23 13.416 -13.223 2.942 1.00 14.52 H new ATOM 0 HB3 ALA A 23 12.473 -14.444 2.055 1.00 14.52 H new ATOM 332 N ALA A 24 10.248 -13.403 0.187 1.00 34.31 N ATOM 333 CA ALA A 24 9.592 -13.749 -1.068 1.00 20.10 C ATOM 334 C ALA A 24 9.352 -12.509 -1.922 1.00 11.21 C ATOM 335 O ALA A 24 9.301 -12.587 -3.150 1.00 32.41 O ATOM 336 CB ALA A 24 8.279 -14.468 -0.797 1.00 13.02 C ATOM 0 H ALA A 24 9.768 -13.741 1.021 1.00 34.31 H new ATOM 0 HA ALA A 24 10.252 -14.417 -1.622 1.00 20.10 H new ATOM 0 HB1 ALA A 24 7.800 -14.720 -1.743 1.00 13.02 H new ATOM 0 HB2 ALA A 24 8.474 -15.381 -0.234 1.00 13.02 H new ATOM 0 HB3 ALA A 24 7.621 -13.819 -0.219 1.00 13.02 H new ATOM 355 N GLY A 26 11.359 -10.101 -2.377 1.00 63.34 N ATOM 356 CA GLY A 26 12.565 -9.790 -3.122 1.00 62.24 C ATOM 357 C GLY A 26 12.536 -10.348 -4.531 1.00 64.35 C ATOM 358 O GLY A 26 13.222 -9.844 -5.420 1.00 64.20 O ATOM 0 HA2 GLY A 26 12.693 -8.708 -3.165 1.00 62.24 H new ATOM 0 HA3 GLY A 26 13.429 -10.192 -2.593 1.00 62.24 H new ATOM 362 N ALA A 27 11.742 -11.394 -4.736 1.00 55.41 N ATOM 363 CA ALA A 27 11.626 -12.020 -6.047 1.00 21.40 C ATOM 364 C ALA A 27 11.184 -11.011 -7.101 1.00 60.11 C ATOM 365 O ALA A 27 11.451 -11.184 -8.290 1.00 74.23 O ATOM 366 CB ALA A 27 10.652 -13.188 -5.990 1.00 11.32 C ATOM 0 H ALA A 27 11.170 -11.826 -4.010 1.00 55.41 H new ATOM 0 HA ALA A 27 12.609 -12.395 -6.331 1.00 21.40 H new ATOM 0 HB1 ALA A 27 10.575 -13.646 -6.976 1.00 11.32 H new ATOM 0 HB2 ALA A 27 11.011 -13.927 -5.274 1.00 11.32 H new ATOM 0 HB3 ALA A 27 9.671 -12.829 -5.679 1.00 11.32 H new