USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -130:sc= -0.0426 USER MOD Single : A 15 GLN : amide:sc= -8.4! C(o=-8.4!,f=-7.9!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -4.1 K(o=-4.1,f=-2.5) USER MOD Single : A 18 GLN : amide:sc= -1.31 K(o=-1.3,f=-2.8!) USER MOD Single : A 19 HIS : no HD1:sc= -3.18! K(o=-3.2!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 6.995 -1.374 -5.393 1.00 0.00 N ATOM 80 CA ASP A 6 7.393 -0.288 -6.273 1.00 0.00 C ATOM 81 C ASP A 6 8.833 -0.514 -6.736 1.00 0.00 C ATOM 82 O ASP A 6 9.313 0.170 -7.639 1.00 0.00 O ATOM 83 CB ASP A 6 7.334 1.058 -5.548 1.00 0.00 C ATOM 84 CG ASP A 6 8.255 1.178 -4.332 1.00 0.00 C ATOM 85 OD1 ASP A 6 7.947 0.667 -3.245 1.00 0.00 O ATOM 86 OD2 ASP A 6 9.345 1.837 -4.537 1.00 0.00 O ATOM 0 HA ASP A 6 6.707 -0.271 -7.120 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.588 1.847 -6.256 1.00 0.00 H new ATOM 0 HB3 ASP A 6 6.308 1.236 -5.227 1.00 0.00 H new ATOM 92 N VAL A 7 9.482 -1.477 -6.097 1.00 0.00 N ATOM 93 CA VAL A 7 10.858 -1.802 -6.431 1.00 0.00 C ATOM 94 C VAL A 7 10.900 -2.475 -7.804 1.00 0.00 C ATOM 95 O VAL A 7 10.119 -3.386 -8.076 1.00 0.00 O ATOM 96 CB VAL A 7 11.478 -2.659 -5.325 1.00 0.00 C ATOM 97 CG1 VAL A 7 13.005 -2.576 -5.358 1.00 0.00 C ATOM 98 CG2 VAL A 7 10.935 -2.257 -3.952 1.00 0.00 C ATOM 0 H VAL A 7 9.080 -2.043 -5.350 1.00 0.00 H new ATOM 0 HA VAL A 7 11.459 -0.895 -6.495 1.00 0.00 H new ATOM 0 HB VAL A 7 11.196 -3.696 -5.506 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.420 -3.194 -4.562 1.00 0.00 H new ATOM 0 HG12 VAL A 7 13.368 -2.933 -6.322 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.316 -1.541 -5.214 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.391 -2.881 -3.183 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.173 -1.211 -3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.854 -2.392 -3.935 1.00 0.00 H new ATOM 108 N GLY A 8 11.817 -2.002 -8.633 1.00 0.00 N ATOM 109 CA GLY A 8 11.970 -2.548 -9.971 1.00 0.00 C ATOM 110 C GLY A 8 11.053 -1.831 -10.964 1.00 0.00 C ATOM 111 O GLY A 8 11.493 -1.417 -12.035 1.00 0.00 O ATOM 0 H GLY A 8 12.463 -1.246 -8.405 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.007 -2.449 -10.292 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.739 -3.613 -9.961 1.00 0.00 H new ATOM 115 N ILE A 9 9.794 -1.706 -10.572 1.00 0.00 N ATOM 116 CA ILE A 9 8.809 -1.047 -11.414 1.00 0.00 C ATOM 117 C ILE A 9 9.090 -1.386 -12.879 1.00 0.00 C ATOM 118 O ILE A 9 8.830 -0.575 -13.768 1.00 0.00 O ATOM 119 CB ILE A 9 8.778 0.455 -11.126 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.351 0.930 -10.845 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.432 1.246 -12.260 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.304 1.828 -9.608 1.00 0.00 C ATOM 0 H ILE A 9 9.433 -2.050 -9.682 1.00 0.00 H new ATOM 0 HA ILE A 9 7.807 -1.413 -11.187 1.00 0.00 H new ATOM 0 HB ILE A 9 9.363 0.641 -10.225 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.969 1.475 -11.708 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.700 0.068 -10.698 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.396 2.311 -12.029 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.470 0.933 -12.370 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.896 1.058 -13.191 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.278 2.151 -9.432 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.664 1.273 -8.742 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.937 2.701 -9.768 1.00 0.00 H new ATOM 134 N LYS A 10 9.615 -2.584 -13.087 1.00 0.00 N ATOM 135 CA LYS A 10 9.933 -3.041 -14.429 1.00 0.00 C ATOM 136 C LYS A 10 8.660 -3.042 -15.278 1.00 0.00 C ATOM 137 O LYS A 10 8.616 -2.418 -16.337 1.00 0.00 O ATOM 138 CB LYS A 10 10.642 -4.395 -14.381 1.00 0.00 C ATOM 139 CG LYS A 10 11.659 -4.442 -13.238 1.00 0.00 C ATOM 140 CD LYS A 10 11.335 -5.573 -12.261 1.00 0.00 C ATOM 141 CE LYS A 10 9.994 -5.328 -11.564 1.00 0.00 C ATOM 142 NZ LYS A 10 9.558 -6.541 -10.838 1.00 0.00 N ATOM 0 H LYS A 10 9.829 -3.253 -12.347 1.00 0.00 H new ATOM 0 HA LYS A 10 10.635 -2.358 -14.907 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.907 -5.190 -14.252 1.00 0.00 H new ATOM 0 HB3 LYS A 10 11.147 -4.579 -15.329 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.661 -4.583 -13.644 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.661 -3.489 -12.709 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.303 -6.522 -12.796 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.127 -5.653 -11.516 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.086 -4.494 -10.868 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.241 -5.047 -12.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.647 -6.357 -10.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.451 -7.328 -11.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.270 -6.792 -10.122 1.00 0.00 H new ATOM 155 N LEU A 11 7.657 -3.750 -14.780 1.00 0.00 N ATOM 156 CA LEU A 11 6.387 -3.840 -15.480 1.00 0.00 C ATOM 157 C LEU A 11 5.374 -2.906 -14.813 1.00 0.00 C ATOM 158 O LEU A 11 4.341 -3.355 -14.321 1.00 0.00 O ATOM 159 CB LEU A 11 5.921 -5.296 -15.558 1.00 0.00 C ATOM 160 CG LEU A 11 6.388 -6.211 -14.424 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.885 -6.507 -14.540 1.00 0.00 C ATOM 162 CD2 LEU A 11 6.023 -5.624 -13.060 1.00 0.00 C ATOM 0 H LEU A 11 7.698 -4.266 -13.901 1.00 0.00 H new ATOM 0 HA LEU A 11 6.497 -3.508 -16.512 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.831 -5.307 -15.582 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.265 -5.717 -16.503 1.00 0.00 H new ATOM 0 HG LEU A 11 5.864 -7.162 -14.515 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.191 -7.159 -13.722 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.086 -6.999 -15.492 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.445 -5.574 -14.489 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.366 -6.294 -12.272 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.501 -4.651 -12.943 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.941 -5.508 -12.992 1.00 0.00 H new ATOM 174 N SER A 12 5.708 -1.623 -14.822 1.00 0.00 N ATOM 175 CA SER A 12 4.841 -0.622 -14.224 1.00 0.00 C ATOM 176 C SER A 12 4.148 0.191 -15.319 1.00 0.00 C ATOM 177 O SER A 12 2.920 0.235 -15.381 1.00 0.00 O ATOM 178 CB SER A 12 5.628 0.304 -13.294 1.00 0.00 C ATOM 179 OG SER A 12 5.074 1.616 -13.254 1.00 0.00 O ATOM 0 H SER A 12 6.566 -1.255 -15.233 1.00 0.00 H new ATOM 0 HA SER A 12 4.086 -1.135 -13.628 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.639 -0.116 -12.288 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.664 0.358 -13.628 1.00 0.00 H new ATOM 0 HG SER A 12 5.784 2.275 -13.402 1.00 0.00 H new ATOM 185 N GLY A 13 4.964 0.812 -16.158 1.00 0.00 N ATOM 186 CA GLY A 13 4.445 1.621 -17.248 1.00 0.00 C ATOM 187 C GLY A 13 3.707 0.754 -18.270 1.00 0.00 C ATOM 188 O GLY A 13 2.965 1.268 -19.105 1.00 0.00 O ATOM 0 H GLY A 13 5.982 0.771 -16.105 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.769 2.379 -16.853 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.264 2.148 -17.737 1.00 0.00 H new ATOM 192 N ALA A 14 3.938 -0.548 -18.171 1.00 0.00 N ATOM 193 CA ALA A 14 3.304 -1.491 -19.076 1.00 0.00 C ATOM 194 C ALA A 14 1.949 -1.910 -18.503 1.00 0.00 C ATOM 195 O ALA A 14 0.908 -1.643 -19.102 1.00 0.00 O ATOM 196 CB ALA A 14 4.235 -2.683 -19.305 1.00 0.00 C ATOM 0 H ALA A 14 4.555 -0.971 -17.478 1.00 0.00 H new ATOM 0 HA ALA A 14 3.122 -1.029 -20.046 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.760 -3.391 -19.984 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.171 -2.335 -19.741 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.438 -3.174 -18.353 1.00 0.00 H new ATOM 202 N GLN A 15 2.006 -2.560 -17.350 1.00 0.00 N ATOM 203 CA GLN A 15 0.796 -3.019 -16.689 1.00 0.00 C ATOM 204 C GLN A 15 -0.343 -2.025 -16.917 1.00 0.00 C ATOM 205 O GLN A 15 -1.461 -2.420 -17.246 1.00 0.00 O ATOM 206 CB GLN A 15 1.038 -3.243 -15.195 1.00 0.00 C ATOM 207 CG GLN A 15 0.526 -4.615 -14.756 1.00 0.00 C ATOM 208 CD GLN A 15 1.546 -5.322 -13.861 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.229 -5.842 -12.804 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.786 -5.311 -14.342 1.00 0.00 N ATOM 0 H GLN A 15 2.871 -2.780 -16.857 1.00 0.00 H new ATOM 0 HA GLN A 15 0.509 -3.976 -17.124 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.103 -3.163 -14.980 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.537 -2.463 -14.621 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.416 -4.501 -14.220 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.321 -5.228 -15.634 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.983 -4.858 -15.234 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.540 -5.756 -13.819 1.00 0.00 H new ATOM 219 N TYR A 16 -0.021 -0.753 -16.733 1.00 0.00 N ATOM 220 CA TYR A 16 -1.004 0.302 -16.915 1.00 0.00 C ATOM 221 C TYR A 16 -2.258 0.033 -16.082 1.00 0.00 C ATOM 222 O TYR A 16 -2.665 -1.116 -15.920 1.00 0.00 O ATOM 223 CB TYR A 16 -1.378 0.279 -18.399 1.00 0.00 C ATOM 224 CG TYR A 16 -2.324 -0.860 -18.784 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.603 -0.900 -18.269 1.00 0.00 C ATOM 226 CD2 TYR A 16 -1.897 -1.848 -19.649 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.493 -1.972 -18.632 1.00 0.00 C ATOM 228 CE2 TYR A 16 -2.787 -2.921 -20.013 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.041 -2.930 -19.485 1.00 0.00 C ATOM 230 OH TYR A 16 -4.882 -3.942 -19.829 1.00 0.00 O ATOM 0 H TYR A 16 0.907 -0.429 -16.460 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.597 1.263 -16.601 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.844 1.229 -18.661 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.467 0.197 -18.992 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.937 -0.127 -17.593 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.896 -1.816 -20.053 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.497 -2.014 -18.236 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.466 -3.700 -20.689 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.425 -4.552 -20.445 1.00 0.00 H new ATOM 240 N GLN A 17 -2.837 1.111 -15.573 1.00 0.00 N ATOM 241 CA GLN A 17 -4.036 1.006 -14.760 1.00 0.00 C ATOM 242 C GLN A 17 -3.993 -0.269 -13.915 1.00 0.00 C ATOM 243 O GLN A 17 -5.034 -0.848 -13.607 1.00 0.00 O ATOM 244 CB GLN A 17 -5.293 1.044 -15.631 1.00 0.00 C ATOM 245 CG GLN A 17 -5.748 -0.369 -16.001 1.00 0.00 C ATOM 246 CD GLN A 17 -6.724 -0.340 -17.179 1.00 0.00 C ATOM 247 OE1 GLN A 17 -7.792 -0.928 -17.148 1.00 0.00 O ATOM 248 NE2 GLN A 17 -6.298 0.375 -18.217 1.00 0.00 N ATOM 0 H GLN A 17 -2.497 2.063 -15.709 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.073 1.863 -14.088 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.093 1.560 -15.099 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.094 1.615 -16.538 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.881 -0.979 -16.257 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.225 -0.838 -15.141 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.392 0.843 -18.177 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.877 0.456 -19.053 1.00 0.00 H new ATOM 257 N GLN A 18 -2.779 -0.668 -13.565 1.00 0.00 N ATOM 258 CA GLN A 18 -2.588 -1.862 -12.761 1.00 0.00 C ATOM 259 C GLN A 18 -2.883 -1.566 -11.289 1.00 0.00 C ATOM 260 O GLN A 18 -2.766 -2.447 -10.439 1.00 0.00 O ATOM 261 CB GLN A 18 -1.172 -2.419 -12.934 1.00 0.00 C ATOM 262 CG GLN A 18 -0.962 -3.663 -12.067 1.00 0.00 C ATOM 263 CD GLN A 18 -2.105 -4.663 -12.256 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.664 -4.810 -13.331 1.00 0.00 O ATOM 265 NE2 GLN A 18 -2.420 -5.338 -11.154 1.00 0.00 N ATOM 0 H GLN A 18 -1.918 -0.185 -13.824 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.288 -2.623 -13.106 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.001 -2.668 -13.981 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.442 -1.656 -12.664 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.014 -4.135 -12.326 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.898 -3.373 -11.018 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.911 -5.165 -10.287 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.171 -6.028 -11.176 1.00 0.00 H new ATOM 274 N HIS A 19 -3.261 -0.322 -11.034 1.00 0.00 N ATOM 275 CA HIS A 19 -3.574 0.103 -9.680 1.00 0.00 C ATOM 276 C HIS A 19 -2.658 -0.621 -8.691 1.00 0.00 C ATOM 277 O HIS A 19 -3.093 -1.014 -7.608 1.00 0.00 O ATOM 278 CB HIS A 19 -5.059 -0.106 -9.375 1.00 0.00 C ATOM 279 CG HIS A 19 -5.397 -1.496 -8.890 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.960 -1.740 -7.649 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.246 -2.711 -9.490 1.00 0.00 C ATOM 282 CE1 HIS A 19 -6.135 -3.047 -7.520 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.691 -3.647 -8.661 1.00 0.00 N ATOM 0 H HIS A 19 -3.358 0.406 -11.742 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.389 1.172 -9.578 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.370 0.617 -8.620 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.637 0.104 -10.275 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.834 -2.883 -10.473 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.556 -3.549 -6.661 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.699 -4.650 -8.847 1.00 0.00 H new ATOM 291 N GLY A 20 -1.407 -0.776 -9.097 1.00 0.00 N ATOM 292 CA GLY A 20 -0.426 -1.446 -8.260 1.00 0.00 C ATOM 293 C GLY A 20 0.973 -0.868 -8.485 1.00 0.00 C ATOM 294 O GLY A 20 1.682 -0.557 -7.529 1.00 0.00 O ATOM 0 H GLY A 20 -1.050 -0.449 -9.995 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.703 -1.339 -7.211 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.422 -2.513 -8.481 1.00 0.00 H new ATOM 298 N ARG A 21 1.329 -0.744 -9.755 1.00 0.00 N ATOM 299 CA ARG A 21 2.630 -0.210 -10.119 1.00 0.00 C ATOM 300 C ARG A 21 2.534 1.297 -10.371 1.00 0.00 C ATOM 301 O ARG A 21 3.044 2.095 -9.588 1.00 0.00 O ATOM 302 CB ARG A 21 3.177 -0.896 -11.371 1.00 0.00 C ATOM 303 CG ARG A 21 4.177 -1.994 -11.003 1.00 0.00 C ATOM 304 CD ARG A 21 3.578 -3.382 -11.232 1.00 0.00 C ATOM 305 NE ARG A 21 2.241 -3.466 -10.601 1.00 0.00 N ATOM 306 CZ ARG A 21 1.679 -4.616 -10.171 1.00 0.00 C ATOM 307 NH1 ARG A 21 2.333 -5.790 -10.300 1.00 0.00 N ATOM 308 NH2 ARG A 21 0.479 -4.574 -9.623 1.00 0.00 N ATOM 0 H ARG A 21 0.739 -1.004 -10.545 1.00 0.00 H new ATOM 0 HA ARG A 21 3.310 -0.400 -9.289 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.355 -1.325 -11.943 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.661 -0.159 -12.012 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.082 -1.882 -11.601 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.470 -1.889 -9.958 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.498 -3.581 -12.301 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.235 -4.144 -10.814 1.00 0.00 H new ATOM 0 HE ARG A 21 1.712 -2.602 -10.484 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.260 -5.813 -10.725 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.900 -6.654 -9.972 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.008 -3.683 -9.530 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.039 -5.433 -9.293 1.00 0.00 H new ATOM 321 N ALA A 22 1.876 1.638 -11.470 1.00 0.00 N ATOM 322 CA ALA A 22 1.706 3.035 -11.836 1.00 0.00 C ATOM 323 C ALA A 22 0.551 3.632 -11.031 1.00 0.00 C ATOM 324 O ALA A 22 0.301 4.835 -11.095 1.00 0.00 O ATOM 325 CB ALA A 22 1.483 3.143 -13.346 1.00 0.00 C ATOM 0 H ALA A 22 1.455 0.972 -12.118 1.00 0.00 H new ATOM 0 HA ALA A 22 2.603 3.607 -11.597 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.355 4.190 -13.621 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.345 2.732 -13.871 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.589 2.584 -13.623 1.00 0.00 H new ATOM 331 N LEU A 23 -0.124 2.764 -10.293 1.00 0.00 N ATOM 332 CA LEU A 23 -1.248 3.190 -9.476 1.00 0.00 C ATOM 333 C LEU A 23 -2.187 4.054 -10.319 1.00 0.00 C ATOM 334 O LEU A 23 -2.371 5.237 -10.036 1.00 0.00 O ATOM 335 CB LEU A 23 -0.753 3.881 -8.203 1.00 0.00 C ATOM 336 CG LEU A 23 -0.274 2.957 -7.081 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.148 2.459 -7.351 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.392 3.642 -5.718 1.00 0.00 C ATOM 0 H LEU A 23 0.086 1.767 -10.243 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.824 2.328 -9.140 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.066 4.549 -8.471 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.559 4.504 -7.815 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.923 2.082 -7.058 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.465 1.804 -6.539 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.168 1.907 -8.291 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.826 3.310 -7.416 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.045 2.964 -4.939 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.218 4.545 -5.711 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.433 3.906 -5.532 1.00 0.00 H new