USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 135 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 10 LYS NZ :NH3+ -153:sc= -0.101 (180deg=-0.348) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0489 USER MOD Single : A 15 GLN : amide:sc= -7.26! K(o=-7.3!,f=-3.1) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -5.08! C(o=-5.1!,f=-6.2!) USER MOD Single : A 18 GLN : amide:sc= -8.97! C(o=-9!,f=-16!) USER MOD Single : A 19 HIS : no HD1:sc= -3.66! K(o=-3.7!,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 10.309 1.330 -5.180 1.00 0.00 N ATOM 80 CA ASP A 6 9.985 1.750 -6.533 1.00 0.00 C ATOM 81 C ASP A 6 10.784 0.906 -7.529 1.00 0.00 C ATOM 82 O ASP A 6 10.916 1.274 -8.695 1.00 0.00 O ATOM 83 CB ASP A 6 10.351 3.218 -6.758 1.00 0.00 C ATOM 84 CG ASP A 6 9.195 4.206 -6.586 1.00 0.00 C ATOM 85 OD1 ASP A 6 8.668 4.386 -5.478 1.00 0.00 O ATOM 86 OD2 ASP A 6 8.832 4.812 -7.665 1.00 0.00 O ATOM 0 HA ASP A 6 8.913 1.620 -6.678 1.00 0.00 H new ATOM 0 HB2 ASP A 6 11.147 3.489 -6.064 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.755 3.326 -7.765 1.00 0.00 H new ATOM 92 N VAL A 7 11.297 -0.210 -7.032 1.00 0.00 N ATOM 93 CA VAL A 7 12.080 -1.109 -7.863 1.00 0.00 C ATOM 94 C VAL A 7 11.145 -2.110 -8.545 1.00 0.00 C ATOM 95 O VAL A 7 11.598 -2.984 -9.282 1.00 0.00 O ATOM 96 CB VAL A 7 13.169 -1.782 -7.024 1.00 0.00 C ATOM 97 CG1 VAL A 7 13.165 -3.297 -7.237 1.00 0.00 C ATOM 98 CG2 VAL A 7 14.545 -1.189 -7.334 1.00 0.00 C ATOM 0 H VAL A 7 11.186 -0.512 -6.064 1.00 0.00 H new ATOM 0 HA VAL A 7 12.591 -0.554 -8.650 1.00 0.00 H new ATOM 0 HB VAL A 7 12.950 -1.590 -5.974 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.948 -3.752 -6.630 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.197 -3.703 -6.944 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.348 -3.517 -8.289 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.301 -1.685 -6.725 1.00 0.00 H new ATOM 0 HG22 VAL A 7 14.776 -1.337 -8.389 1.00 0.00 H new ATOM 0 HG23 VAL A 7 14.540 -0.122 -7.110 1.00 0.00 H new ATOM 108 N GLY A 8 9.859 -1.949 -8.274 1.00 0.00 N ATOM 109 CA GLY A 8 8.856 -2.827 -8.852 1.00 0.00 C ATOM 110 C GLY A 8 8.077 -2.116 -9.960 1.00 0.00 C ATOM 111 O GLY A 8 6.884 -2.361 -10.141 1.00 0.00 O ATOM 0 H GLY A 8 9.488 -1.223 -7.661 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.337 -3.718 -9.255 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.168 -3.160 -8.075 1.00 0.00 H new ATOM 115 N ILE A 9 8.782 -1.249 -10.673 1.00 0.00 N ATOM 116 CA ILE A 9 8.169 -0.501 -11.758 1.00 0.00 C ATOM 117 C ILE A 9 8.708 -1.016 -13.095 1.00 0.00 C ATOM 118 O ILE A 9 8.353 -0.498 -14.152 1.00 0.00 O ATOM 119 CB ILE A 9 8.371 1.002 -11.552 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.080 1.668 -11.073 1.00 0.00 C ATOM 121 CG2 ILE A 9 8.919 1.661 -12.820 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.124 1.930 -9.566 1.00 0.00 C ATOM 0 H ILE A 9 9.770 -1.048 -10.521 1.00 0.00 H new ATOM 0 HA ILE A 9 7.090 -0.657 -11.767 1.00 0.00 H new ATOM 0 HB ILE A 9 9.116 1.142 -10.769 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.933 2.608 -11.605 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.228 1.031 -11.310 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.053 2.729 -12.646 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.878 1.212 -13.078 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.216 1.512 -13.640 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.194 2.404 -9.252 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.247 0.986 -9.036 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.962 2.587 -9.335 1.00 0.00 H new ATOM 134 N LYS A 10 9.556 -2.029 -13.002 1.00 0.00 N ATOM 135 CA LYS A 10 10.148 -2.620 -14.191 1.00 0.00 C ATOM 136 C LYS A 10 9.039 -2.964 -15.189 1.00 0.00 C ATOM 137 O LYS A 10 9.289 -3.059 -16.390 1.00 0.00 O ATOM 138 CB LYS A 10 11.029 -3.813 -13.815 1.00 0.00 C ATOM 139 CG LYS A 10 12.048 -3.425 -12.743 1.00 0.00 C ATOM 140 CD LYS A 10 12.170 -4.519 -11.679 1.00 0.00 C ATOM 141 CE LYS A 10 10.792 -4.928 -11.156 1.00 0.00 C ATOM 142 NZ LYS A 10 10.474 -6.316 -11.561 1.00 0.00 N ATOM 0 H LYS A 10 9.848 -2.456 -12.123 1.00 0.00 H new ATOM 0 HA LYS A 10 10.811 -1.907 -14.682 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.406 -4.630 -13.451 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.549 -4.179 -14.700 1.00 0.00 H new ATOM 0 HG2 LYS A 10 13.020 -3.253 -13.206 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.748 -2.488 -12.273 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.676 -5.388 -12.101 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.785 -4.162 -10.853 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.770 -4.846 -10.069 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.033 -4.247 -11.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.442 -6.432 -11.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.900 -6.513 -12.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.856 -6.979 -10.857 1.00 0.00 H new ATOM 155 N LEU A 11 7.840 -3.141 -14.655 1.00 0.00 N ATOM 156 CA LEU A 11 6.693 -3.473 -15.484 1.00 0.00 C ATOM 157 C LEU A 11 5.534 -2.535 -15.141 1.00 0.00 C ATOM 158 O LEU A 11 4.419 -2.989 -14.887 1.00 0.00 O ATOM 159 CB LEU A 11 6.346 -4.956 -15.349 1.00 0.00 C ATOM 160 CG LEU A 11 7.491 -5.940 -15.601 1.00 0.00 C ATOM 161 CD1 LEU A 11 8.039 -5.790 -17.021 1.00 0.00 C ATOM 162 CD2 LEU A 11 8.587 -5.787 -14.545 1.00 0.00 C ATOM 0 H LEU A 11 7.637 -3.061 -13.659 1.00 0.00 H new ATOM 0 HA LEU A 11 6.926 -3.320 -16.538 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.960 -5.128 -14.344 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.538 -5.184 -16.044 1.00 0.00 H new ATOM 0 HG LEU A 11 7.098 -6.953 -15.513 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.851 -6.500 -17.174 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.244 -5.987 -17.740 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.413 -4.776 -17.162 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.389 -6.497 -14.747 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.984 -4.773 -14.577 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.170 -5.982 -13.557 1.00 0.00 H new ATOM 174 N SER A 12 5.837 -1.246 -15.144 1.00 0.00 N ATOM 175 CA SER A 12 4.834 -0.241 -14.837 1.00 0.00 C ATOM 176 C SER A 12 4.056 0.127 -16.102 1.00 0.00 C ATOM 177 O SER A 12 2.868 -0.172 -16.214 1.00 0.00 O ATOM 178 CB SER A 12 5.473 1.007 -14.225 1.00 0.00 C ATOM 179 OG SER A 12 4.796 2.199 -14.612 1.00 0.00 O ATOM 0 H SER A 12 6.763 -0.874 -15.354 1.00 0.00 H new ATOM 0 HA SER A 12 4.145 -0.660 -14.104 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.465 0.922 -13.138 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.517 1.067 -14.532 1.00 0.00 H new ATOM 0 HG SER A 12 5.234 2.973 -14.199 1.00 0.00 H new ATOM 185 N GLY A 13 4.758 0.772 -17.023 1.00 0.00 N ATOM 186 CA GLY A 13 4.149 1.183 -18.276 1.00 0.00 C ATOM 187 C GLY A 13 3.382 0.026 -18.919 1.00 0.00 C ATOM 188 O GLY A 13 2.491 0.246 -19.737 1.00 0.00 O ATOM 0 H GLY A 13 5.743 1.020 -16.926 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.472 2.019 -18.098 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.920 1.537 -18.960 1.00 0.00 H new ATOM 192 N ALA A 14 3.755 -1.182 -18.524 1.00 0.00 N ATOM 193 CA ALA A 14 3.113 -2.374 -19.050 1.00 0.00 C ATOM 194 C ALA A 14 1.785 -2.597 -18.324 1.00 0.00 C ATOM 195 O ALA A 14 0.719 -2.492 -18.926 1.00 0.00 O ATOM 196 CB ALA A 14 4.061 -3.568 -18.914 1.00 0.00 C ATOM 0 H ALA A 14 4.495 -1.361 -17.845 1.00 0.00 H new ATOM 0 HA ALA A 14 2.892 -2.253 -20.110 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.579 -4.462 -19.309 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.976 -3.372 -19.473 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.305 -3.721 -17.863 1.00 0.00 H new ATOM 202 N GLN A 15 1.895 -2.901 -17.039 1.00 0.00 N ATOM 203 CA GLN A 15 0.717 -3.140 -16.223 1.00 0.00 C ATOM 204 C GLN A 15 -0.409 -2.185 -16.624 1.00 0.00 C ATOM 205 O GLN A 15 -1.535 -2.614 -16.873 1.00 0.00 O ATOM 206 CB GLN A 15 1.044 -3.008 -14.735 1.00 0.00 C ATOM 207 CG GLN A 15 0.885 -4.349 -14.017 1.00 0.00 C ATOM 208 CD GLN A 15 2.185 -5.156 -14.068 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.253 -6.237 -14.626 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.209 -4.569 -13.454 1.00 0.00 N ATOM 0 H GLN A 15 2.782 -2.987 -16.543 1.00 0.00 H new ATOM 0 HA GLN A 15 0.380 -4.162 -16.397 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.065 -2.646 -14.614 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.387 -2.267 -14.279 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.599 -4.178 -12.979 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.080 -4.920 -14.479 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.083 -3.661 -13.006 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.120 -5.026 -13.431 1.00 0.00 H new ATOM 219 N TYR A 16 -0.067 -0.906 -16.674 1.00 0.00 N ATOM 220 CA TYR A 16 -1.034 0.115 -17.041 1.00 0.00 C ATOM 221 C TYR A 16 -2.286 0.023 -16.166 1.00 0.00 C ATOM 222 O TYR A 16 -2.838 -1.061 -15.977 1.00 0.00 O ATOM 223 CB TYR A 16 -1.420 -0.172 -18.493 1.00 0.00 C ATOM 224 CG TYR A 16 -2.520 -1.224 -18.648 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.803 -0.948 -18.220 1.00 0.00 C ATOM 226 CD2 TYR A 16 -2.232 -2.447 -19.217 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.840 -1.938 -18.365 1.00 0.00 C ATOM 228 CE2 TYR A 16 -3.267 -3.437 -19.363 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.521 -3.133 -18.930 1.00 0.00 C ATOM 230 OH TYR A 16 -5.499 -4.068 -19.068 1.00 0.00 O ATOM 0 H TYR A 16 0.867 -0.553 -16.466 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.610 1.110 -16.910 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.750 0.756 -18.961 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.535 -0.504 -19.035 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.030 0.010 -17.776 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.229 -2.662 -19.554 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.847 -1.736 -18.033 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.053 -4.399 -19.806 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.127 -4.871 -19.488 1.00 0.00 H new ATOM 240 N GLN A 17 -2.697 1.174 -15.654 1.00 0.00 N ATOM 241 CA GLN A 17 -3.874 1.237 -14.804 1.00 0.00 C ATOM 242 C GLN A 17 -4.033 -0.068 -14.022 1.00 0.00 C ATOM 243 O GLN A 17 -5.151 -0.539 -13.816 1.00 0.00 O ATOM 244 CB GLN A 17 -5.128 1.542 -15.624 1.00 0.00 C ATOM 245 CG GLN A 17 -5.766 0.254 -16.149 1.00 0.00 C ATOM 246 CD GLN A 17 -6.374 0.469 -17.536 1.00 0.00 C ATOM 247 OE1 GLN A 17 -5.827 1.158 -18.383 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.534 -0.155 -17.722 1.00 0.00 N ATOM 0 H GLN A 17 -2.236 2.070 -15.811 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.741 2.051 -14.092 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.847 2.083 -15.009 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.871 2.192 -16.460 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.015 -0.535 -16.195 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.539 -0.081 -15.457 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.937 -0.716 -16.972 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.020 -0.072 -18.615 1.00 0.00 H new ATOM 257 N GLN A 18 -2.901 -0.615 -13.607 1.00 0.00 N ATOM 258 CA GLN A 18 -2.901 -1.857 -12.853 1.00 0.00 C ATOM 259 C GLN A 18 -3.078 -1.571 -11.360 1.00 0.00 C ATOM 260 O GLN A 18 -3.039 -2.487 -10.540 1.00 0.00 O ATOM 261 CB GLN A 18 -1.621 -2.656 -13.110 1.00 0.00 C ATOM 262 CG GLN A 18 -1.722 -4.060 -12.511 1.00 0.00 C ATOM 263 CD GLN A 18 -0.947 -4.152 -11.195 1.00 0.00 C ATOM 264 OE1 GLN A 18 -0.052 -3.371 -10.916 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.341 -5.145 -10.403 1.00 0.00 N ATOM 0 H GLN A 18 -1.976 -0.221 -13.779 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.742 -2.463 -13.190 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.441 -2.726 -14.183 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.768 -2.133 -12.678 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.769 -4.311 -12.339 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.331 -4.790 -13.219 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.097 -5.763 -10.698 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.887 -5.289 -9.501 1.00 0.00 H new ATOM 274 N HIS A 19 -3.268 -0.296 -11.053 1.00 0.00 N ATOM 275 CA HIS A 19 -3.451 0.122 -9.674 1.00 0.00 C ATOM 276 C HIS A 19 -2.493 -0.656 -8.770 1.00 0.00 C ATOM 277 O HIS A 19 -2.856 -1.042 -7.660 1.00 0.00 O ATOM 278 CB HIS A 19 -4.914 -0.024 -9.251 1.00 0.00 C ATOM 279 CG HIS A 19 -5.261 -1.386 -8.699 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.585 -1.595 -7.369 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.330 -2.604 -9.307 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.836 -2.884 -7.197 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.677 -3.508 -8.400 1.00 0.00 N ATOM 0 H HIS A 19 -3.299 0.461 -11.736 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.209 1.180 -9.577 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.141 0.730 -8.498 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.552 0.182 -10.110 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.135 -2.800 -10.351 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.117 -3.358 -6.268 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.804 -4.505 -8.573 1.00 0.00 H new ATOM 291 N GLY A 20 -1.287 -0.862 -9.279 1.00 0.00 N ATOM 292 CA GLY A 20 -0.273 -1.586 -8.531 1.00 0.00 C ATOM 293 C GLY A 20 1.102 -0.937 -8.701 1.00 0.00 C ATOM 294 O GLY A 20 1.789 -0.662 -7.718 1.00 0.00 O ATOM 0 H GLY A 20 -0.989 -0.540 -10.200 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.541 -1.607 -7.475 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.235 -2.621 -8.871 1.00 0.00 H new ATOM 298 N ARG A 21 1.463 -0.710 -9.956 1.00 0.00 N ATOM 299 CA ARG A 21 2.744 -0.099 -10.267 1.00 0.00 C ATOM 300 C ARG A 21 2.597 1.421 -10.366 1.00 0.00 C ATOM 301 O ARG A 21 3.084 2.153 -9.505 1.00 0.00 O ATOM 302 CB ARG A 21 3.305 -0.636 -11.585 1.00 0.00 C ATOM 303 CG ARG A 21 4.471 -1.595 -11.334 1.00 0.00 C ATOM 304 CD ARG A 21 4.063 -2.715 -10.375 1.00 0.00 C ATOM 305 NE ARG A 21 2.885 -3.435 -10.910 1.00 0.00 N ATOM 306 CZ ARG A 21 2.615 -4.734 -10.662 1.00 0.00 C ATOM 307 NH1 ARG A 21 3.439 -5.468 -9.883 1.00 0.00 N ATOM 308 NH2 ARG A 21 1.535 -5.276 -11.192 1.00 0.00 N ATOM 0 H ARG A 21 0.891 -0.938 -10.769 1.00 0.00 H new ATOM 0 HA ARG A 21 3.435 -0.350 -9.462 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.518 -1.151 -12.136 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.640 0.194 -12.207 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.804 -2.024 -12.279 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.316 -1.045 -10.919 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.893 -3.409 -10.239 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.831 -2.299 -9.395 1.00 0.00 H new ATOM 0 HE ARG A 21 2.237 -2.917 -11.503 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.272 -5.041 -9.478 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.228 -6.449 -9.700 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.918 -4.715 -11.779 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.317 -6.256 -11.014 1.00 0.00 H new ATOM 321 N ALA A 22 1.923 1.851 -11.423 1.00 0.00 N ATOM 322 CA ALA A 22 1.705 3.270 -11.645 1.00 0.00 C ATOM 323 C ALA A 22 0.476 3.723 -10.854 1.00 0.00 C ATOM 324 O ALA A 22 0.164 4.912 -10.813 1.00 0.00 O ATOM 325 CB ALA A 22 1.564 3.537 -13.145 1.00 0.00 C ATOM 0 H ALA A 22 1.521 1.241 -12.135 1.00 0.00 H new ATOM 0 HA ALA A 22 2.557 3.849 -11.290 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.400 4.602 -13.311 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.474 3.225 -13.657 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.717 2.974 -13.537 1.00 0.00 H new ATOM 331 N LEU A 23 -0.188 2.752 -10.246 1.00 0.00 N ATOM 332 CA LEU A 23 -1.375 3.035 -9.458 1.00 0.00 C ATOM 333 C LEU A 23 -2.541 3.351 -10.397 1.00 0.00 C ATOM 334 O LEU A 23 -2.347 3.510 -11.601 1.00 0.00 O ATOM 335 CB LEU A 23 -1.090 4.140 -8.439 1.00 0.00 C ATOM 336 CG LEU A 23 0.197 3.988 -7.627 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.317 4.853 -8.208 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.050 4.291 -6.147 1.00 0.00 C ATOM 0 H LEU A 23 0.074 1.767 -10.283 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.663 2.161 -8.874 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.052 5.093 -8.967 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.929 4.193 -7.746 1.00 0.00 H new ATOM 0 HG LEU A 23 0.523 2.950 -7.694 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.221 4.726 -7.612 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.515 4.550 -9.236 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.014 5.900 -8.190 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.881 4.176 -5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.412 5.314 -6.040 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.795 3.600 -5.754 1.00 0.00 H new