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+ 160:sc= -2.29 (180deg=-2.86!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -8.35! C(o=-8.4!,f=-17!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.87 K(o=-1.9,f=-2.7) USER MOD Single : A 18 GLN : amide:sc= -1.19 K(o=-1.2,f=-2.1) USER MOD Single : A 19 HIS : no HD1:sc= -4.37! C(o=-4.4!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 8.932 4.112 -8.291 1.00 0.00 N ATOM 80 CA ASP A 6 8.903 3.730 -9.693 1.00 0.00 C ATOM 81 C ASP A 6 9.436 2.304 -9.839 1.00 0.00 C ATOM 82 O ASP A 6 10.313 2.047 -10.664 1.00 0.00 O ATOM 83 CB ASP A 6 9.785 4.655 -10.535 1.00 0.00 C ATOM 84 CG ASP A 6 9.198 6.042 -10.801 1.00 0.00 C ATOM 85 OD1 ASP A 6 8.606 6.667 -9.909 1.00 0.00 O ATOM 86 OD2 ASP A 6 9.370 6.486 -12.000 1.00 0.00 O ATOM 0 HA ASP A 6 7.872 3.801 -10.041 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.745 4.774 -10.032 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.984 4.171 -11.491 1.00 0.00 H new ATOM 92 N VAL A 7 8.886 1.414 -9.027 1.00 0.00 N ATOM 93 CA VAL A 7 9.296 0.020 -9.056 1.00 0.00 C ATOM 94 C VAL A 7 8.199 -0.816 -9.716 1.00 0.00 C ATOM 95 O VAL A 7 7.068 -0.855 -9.234 1.00 0.00 O ATOM 96 CB VAL A 7 9.641 -0.453 -7.642 1.00 0.00 C ATOM 97 CG1 VAL A 7 11.043 0.006 -7.236 1.00 0.00 C ATOM 98 CG2 VAL A 7 8.594 0.024 -6.634 1.00 0.00 C ATOM 0 H VAL A 7 8.160 1.631 -8.345 1.00 0.00 H new ATOM 0 HA VAL A 7 10.199 -0.101 -9.654 1.00 0.00 H new ATOM 0 HB VAL A 7 9.633 -1.543 -7.642 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.262 -0.344 -6.227 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.776 -0.406 -7.930 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.091 1.095 -7.261 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.863 -0.326 -5.637 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.555 1.113 -6.638 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.617 -0.375 -6.907 1.00 0.00 H new ATOM 108 N GLY A 8 8.570 -1.466 -10.809 1.00 0.00 N ATOM 109 CA GLY A 8 7.632 -2.299 -11.540 1.00 0.00 C ATOM 110 C GLY A 8 7.238 -1.648 -12.867 1.00 0.00 C ATOM 111 O GLY A 8 6.389 -2.168 -13.590 1.00 0.00 O ATOM 0 H GLY A 8 9.509 -1.432 -11.206 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.078 -3.276 -11.728 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.741 -2.467 -10.935 1.00 0.00 H new ATOM 115 N ILE A 9 7.873 -0.520 -13.147 1.00 0.00 N ATOM 116 CA ILE A 9 7.600 0.209 -14.374 1.00 0.00 C ATOM 117 C ILE A 9 8.126 -0.594 -15.566 1.00 0.00 C ATOM 118 O ILE A 9 7.906 -0.219 -16.716 1.00 0.00 O ATOM 119 CB ILE A 9 8.164 1.628 -14.292 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.050 2.648 -14.052 1.00 0.00 C ATOM 121 CG2 ILE A 9 8.990 1.963 -15.536 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.480 4.047 -14.497 1.00 0.00 C ATOM 0 H ILE A 9 8.576 -0.092 -12.545 1.00 0.00 H new ATOM 0 HA ILE A 9 6.526 0.326 -14.516 1.00 0.00 H new ATOM 0 HB ILE A 9 8.837 1.679 -13.436 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.155 2.349 -14.597 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.789 2.664 -12.994 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.379 2.978 -15.452 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.820 1.262 -15.621 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.360 1.889 -16.422 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.669 4.752 -14.315 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.361 4.354 -13.933 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.717 4.034 -15.561 1.00 0.00 H new ATOM 134 N LYS A 10 8.811 -1.683 -15.250 1.00 0.00 N ATOM 135 CA LYS A 10 9.370 -2.541 -16.280 1.00 0.00 C ATOM 136 C LYS A 10 8.250 -3.014 -17.208 1.00 0.00 C ATOM 137 O LYS A 10 8.469 -3.207 -18.402 1.00 0.00 O ATOM 138 CB LYS A 10 10.169 -3.684 -15.649 1.00 0.00 C ATOM 139 CG LYS A 10 11.154 -3.155 -14.606 1.00 0.00 C ATOM 140 CD LYS A 10 12.084 -2.102 -15.215 1.00 0.00 C ATOM 141 CE LYS A 10 11.526 -0.693 -15.009 1.00 0.00 C ATOM 142 NZ LYS A 10 11.036 -0.526 -13.623 1.00 0.00 N ATOM 0 H LYS A 10 8.992 -1.991 -14.294 1.00 0.00 H new ATOM 0 HA LYS A 10 10.080 -1.986 -16.894 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.487 -4.395 -15.182 1.00 0.00 H new ATOM 0 HB3 LYS A 10 10.711 -4.225 -16.425 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.606 -2.721 -13.770 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.744 -3.980 -14.207 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.071 -2.176 -14.759 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.210 -2.295 -16.280 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.300 0.045 -15.218 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.713 -0.511 -15.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.980 0.487 -13.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.092 -0.954 -13.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.691 -0.994 -12.964 1.00 0.00 H new ATOM 155 N LEU A 11 7.073 -3.185 -16.623 1.00 0.00 N ATOM 156 CA LEU A 11 5.917 -3.630 -17.383 1.00 0.00 C ATOM 157 C LEU A 11 4.795 -2.599 -17.247 1.00 0.00 C ATOM 158 O LEU A 11 3.634 -2.962 -17.067 1.00 0.00 O ATOM 159 CB LEU A 11 5.510 -5.043 -16.959 1.00 0.00 C ATOM 160 CG LEU A 11 6.636 -5.937 -16.434 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.886 -5.812 -17.306 1.00 0.00 C ATOM 162 CD2 LEU A 11 6.930 -5.638 -14.963 1.00 0.00 C ATOM 0 H LEU A 11 6.895 -3.023 -15.632 1.00 0.00 H new ATOM 0 HA LEU A 11 6.160 -3.698 -18.443 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.746 -4.963 -16.186 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.048 -5.538 -17.813 1.00 0.00 H new ATOM 0 HG LEU A 11 6.306 -6.974 -16.492 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.671 -6.457 -16.911 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.649 -6.112 -18.327 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.230 -4.778 -17.302 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.734 -6.286 -14.614 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.232 -4.596 -14.857 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.034 -5.818 -14.369 1.00 0.00 H new ATOM 174 N SER A 12 5.181 -1.336 -17.338 1.00 0.00 N ATOM 175 CA SER A 12 4.222 -0.251 -17.228 1.00 0.00 C ATOM 176 C SER A 12 3.233 -0.304 -18.394 1.00 0.00 C ATOM 177 O SER A 12 2.035 -0.492 -18.189 1.00 0.00 O ATOM 178 CB SER A 12 4.927 1.107 -17.192 1.00 0.00 C ATOM 179 OG SER A 12 4.136 2.136 -17.781 1.00 0.00 O ATOM 0 H SER A 12 6.145 -1.039 -17.487 1.00 0.00 H new ATOM 0 HA SER A 12 3.677 -0.372 -16.292 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.153 1.370 -16.159 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.879 1.035 -17.719 1.00 0.00 H new ATOM 0 HG SER A 12 4.620 2.987 -17.737 1.00 0.00 H new ATOM 185 N GLY A 13 3.772 -0.138 -19.593 1.00 0.00 N ATOM 186 CA GLY A 13 2.952 -0.166 -20.792 1.00 0.00 C ATOM 187 C GLY A 13 2.120 -1.449 -20.858 1.00 0.00 C ATOM 188 O GLY A 13 1.182 -1.544 -21.647 1.00 0.00 O ATOM 0 H GLY A 13 4.766 0.016 -19.760 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.292 0.701 -20.805 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.589 -0.095 -21.674 1.00 0.00 H new ATOM 192 N ALA A 14 2.495 -2.402 -20.018 1.00 0.00 N ATOM 193 CA ALA A 14 1.795 -3.675 -19.971 1.00 0.00 C ATOM 194 C ALA A 14 0.834 -3.680 -18.781 1.00 0.00 C ATOM 195 O ALA A 14 -0.298 -4.149 -18.894 1.00 0.00 O ATOM 196 CB ALA A 14 2.813 -4.816 -19.903 1.00 0.00 C ATOM 0 H ALA A 14 3.274 -2.319 -19.365 1.00 0.00 H new ATOM 0 HA ALA A 14 1.202 -3.820 -20.874 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.288 -5.771 -19.868 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.453 -4.786 -20.785 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.425 -4.705 -19.008 1.00 0.00 H new ATOM 202 N GLN A 15 1.319 -3.151 -17.667 1.00 0.00 N ATOM 203 CA GLN A 15 0.517 -3.088 -16.457 1.00 0.00 C ATOM 204 C GLN A 15 -0.700 -2.188 -16.673 1.00 0.00 C ATOM 205 O GLN A 15 -1.825 -2.568 -16.350 1.00 0.00 O ATOM 206 CB GLN A 15 1.353 -2.606 -15.269 1.00 0.00 C ATOM 207 CG GLN A 15 1.402 -1.078 -15.219 1.00 0.00 C ATOM 208 CD GLN A 15 2.347 -0.596 -14.117 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.000 0.222 -13.280 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.556 -1.146 -14.163 1.00 0.00 N ATOM 0 H GLN A 15 2.258 -2.762 -17.577 1.00 0.00 H new ATOM 0 HA GLN A 15 0.164 -4.093 -16.226 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.929 -2.991 -14.341 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.365 -3.004 -15.346 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.733 -0.689 -16.182 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.401 -0.684 -15.043 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.780 -1.824 -14.891 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.260 -0.890 -13.470 1.00 0.00 H new ATOM 219 N TYR A 16 -0.436 -1.009 -17.219 1.00 0.00 N ATOM 220 CA TYR A 16 -1.496 -0.052 -17.482 1.00 0.00 C ATOM 221 C TYR A 16 -2.500 -0.014 -16.329 1.00 0.00 C ATOM 222 O TYR A 16 -3.098 -1.033 -15.988 1.00 0.00 O ATOM 223 CB TYR A 16 -2.206 -0.545 -18.744 1.00 0.00 C ATOM 224 CG TYR A 16 -3.336 -1.538 -18.474 1.00 0.00 C ATOM 225 CD1 TYR A 16 -4.550 -1.089 -17.996 1.00 0.00 C ATOM 226 CD2 TYR A 16 -3.143 -2.884 -18.710 1.00 0.00 C ATOM 227 CE1 TYR A 16 -5.615 -2.025 -17.741 1.00 0.00 C ATOM 228 CE2 TYR A 16 -4.208 -3.821 -18.456 1.00 0.00 C ATOM 229 CZ TYR A 16 -5.391 -3.345 -17.984 1.00 0.00 C ATOM 230 OH TYR A 16 -6.396 -4.228 -17.744 1.00 0.00 O ATOM 0 H TYR A 16 0.497 -0.696 -17.486 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.086 0.951 -17.597 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.611 0.314 -19.280 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.473 -1.014 -19.401 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.702 -0.036 -17.813 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.193 -3.235 -19.085 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.569 -1.687 -17.366 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.070 -4.877 -18.636 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.095 -5.134 -17.964 1.00 0.00 H new ATOM 240 N GLN A 17 -2.654 1.172 -15.758 1.00 0.00 N ATOM 241 CA GLN A 17 -3.575 1.356 -14.650 1.00 0.00 C ATOM 242 C GLN A 17 -3.660 0.078 -13.813 1.00 0.00 C ATOM 243 O GLN A 17 -4.729 -0.272 -13.316 1.00 0.00 O ATOM 244 CB GLN A 17 -4.957 1.777 -15.151 1.00 0.00 C ATOM 245 CG GLN A 17 -5.774 0.562 -15.595 1.00 0.00 C ATOM 246 CD GLN A 17 -6.669 0.909 -16.787 1.00 0.00 C ATOM 247 OE1 GLN A 17 -6.271 1.591 -17.718 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.896 0.402 -16.707 1.00 0.00 N ATOM 0 H GLN A 17 -2.156 2.015 -16.043 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.195 2.157 -14.016 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.488 2.307 -14.361 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.849 2.471 -15.984 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.103 -0.253 -15.865 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.387 0.209 -14.766 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.164 -0.161 -15.899 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.569 0.576 -17.453 1.00 0.00 H new ATOM 257 N GLN A 18 -2.520 -0.584 -13.684 1.00 0.00 N ATOM 258 CA GLN A 18 -2.452 -1.816 -12.916 1.00 0.00 C ATOM 259 C GLN A 18 -2.864 -1.560 -11.466 1.00 0.00 C ATOM 260 O GLN A 18 -3.006 -2.498 -10.682 1.00 0.00 O ATOM 261 CB GLN A 18 -1.054 -2.432 -12.990 1.00 0.00 C ATOM 262 CG GLN A 18 -1.110 -3.854 -13.552 1.00 0.00 C ATOM 263 CD GLN A 18 -2.246 -4.653 -12.910 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.370 -4.744 -11.700 1.00 0.00 O ATOM 265 NE2 GLN A 18 -3.067 -5.226 -13.786 1.00 0.00 N ATOM 0 H GLN A 18 -1.635 -0.291 -14.098 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.150 -2.531 -13.350 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.413 -1.814 -13.619 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.606 -2.447 -11.996 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.252 -3.817 -14.632 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.160 -4.357 -13.373 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.907 -5.110 -14.787 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.857 -5.781 -13.457 1.00 0.00 H new ATOM 274 N HIS A 19 -3.042 -0.286 -11.150 1.00 0.00 N ATOM 275 CA HIS A 19 -3.435 0.106 -9.807 1.00 0.00 C ATOM 276 C HIS A 19 -2.559 -0.622 -8.785 1.00 0.00 C ATOM 277 O HIS A 19 -3.020 -0.959 -7.696 1.00 0.00 O ATOM 278 CB HIS A 19 -4.929 -0.135 -9.585 1.00 0.00 C ATOM 279 CG HIS A 19 -5.257 -1.504 -9.041 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.574 -1.726 -7.712 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.315 -2.719 -9.659 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.809 -3.020 -7.549 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.646 -3.634 -8.756 1.00 0.00 N ATOM 0 H HIS A 19 -2.921 0.489 -11.802 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.276 1.176 -9.675 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.309 0.619 -8.896 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.453 0.004 -10.531 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.124 -2.905 -10.706 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.082 -3.504 -6.623 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.760 -4.632 -8.935 1.00 0.00 H new ATOM 291 N GLY A 20 -1.311 -0.841 -9.172 1.00 0.00 N ATOM 292 CA GLY A 20 -0.367 -1.522 -8.303 1.00 0.00 C ATOM 293 C GLY A 20 1.034 -0.924 -8.440 1.00 0.00 C ATOM 294 O GLY A 20 1.705 -0.672 -7.439 1.00 0.00 O ATOM 0 H GLY A 20 -0.932 -0.559 -10.076 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.699 -1.445 -7.268 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.339 -2.583 -8.551 1.00 0.00 H new ATOM 298 N ARG A 21 1.435 -0.714 -9.684 1.00 0.00 N ATOM 299 CA ARG A 21 2.744 -0.150 -9.965 1.00 0.00 C ATOM 300 C ARG A 21 2.646 1.370 -10.113 1.00 0.00 C ATOM 301 O ARG A 21 3.184 2.113 -9.294 1.00 0.00 O ATOM 302 CB ARG A 21 3.337 -0.743 -11.244 1.00 0.00 C ATOM 303 CG ARG A 21 4.463 -1.729 -10.921 1.00 0.00 C ATOM 304 CD ARG A 21 3.982 -2.812 -9.953 1.00 0.00 C ATOM 305 NE ARG A 21 2.796 -3.498 -10.511 1.00 0.00 N ATOM 306 CZ ARG A 21 2.452 -4.771 -10.222 1.00 0.00 C ATOM 307 NH1 ARG A 21 3.204 -5.509 -9.377 1.00 0.00 N ATOM 308 NH2 ARG A 21 1.371 -5.284 -10.778 1.00 0.00 N ATOM 0 H ARG A 21 0.876 -0.925 -10.511 1.00 0.00 H new ATOM 0 HA ARG A 21 3.397 -0.396 -9.128 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.556 -1.250 -11.810 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.720 0.058 -11.877 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.821 -2.191 -11.841 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.306 -1.194 -10.484 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.780 -3.533 -9.776 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.735 -2.367 -8.989 1.00 0.00 H new ATOM 0 HE ARG A 21 2.201 -2.976 -11.154 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.039 -5.105 -8.952 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.937 -6.470 -9.164 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.809 -4.720 -11.416 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.097 -6.244 -10.570 1.00 0.00 H new ATOM 321 N ALA A 22 1.956 1.786 -11.165 1.00 0.00 N ATOM 322 CA ALA A 22 1.781 3.203 -11.432 1.00 0.00 C ATOM 323 C ALA A 22 0.497 3.690 -10.757 1.00 0.00 C ATOM 324 O ALA A 22 0.189 4.880 -10.787 1.00 0.00 O ATOM 325 CB ALA A 22 1.771 3.441 -12.943 1.00 0.00 C ATOM 0 H ALA A 22 1.512 1.166 -11.842 1.00 0.00 H new ATOM 0 HA ALA A 22 2.610 3.776 -11.017 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.640 4.504 -13.143 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.716 3.105 -13.370 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.950 2.883 -13.394 1.00 0.00 H new ATOM 331 N LEU A 23 -0.217 2.745 -10.164 1.00 0.00 N ATOM 332 CA LEU A 23 -1.460 3.062 -9.483 1.00 0.00 C ATOM 333 C LEU A 23 -2.552 3.329 -10.522 1.00 0.00 C ATOM 334 O LEU A 23 -2.265 3.448 -11.712 1.00 0.00 O ATOM 335 CB LEU A 23 -1.253 4.215 -8.499 1.00 0.00 C ATOM 336 CG LEU A 23 -0.041 4.096 -7.573 1.00 0.00 C ATOM 337 CD1 LEU A 23 0.744 5.409 -7.525 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.459 3.628 -6.178 1.00 0.00 C ATOM 0 H LEU A 23 0.042 1.759 -10.141 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.791 2.216 -8.881 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.161 5.140 -9.068 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.148 4.307 -7.884 1.00 0.00 H new ATOM 0 HG LEU A 23 0.626 3.336 -7.981 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.600 5.297 -6.860 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.093 5.661 -8.526 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.099 6.205 -7.155 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.422 3.552 -5.541 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.158 4.346 -5.748 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.940 2.652 -6.250 1.00 0.00 H new