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+ -119:sc= -4.81 (180deg=-8.43!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -7.1! C(o=-7.1!,f=-17!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -4.66! C(o=-4.7!,f=-5.8!) USER MOD Single : A 18 GLN : amide:sc= -1.13 X(o=-1.1,f=-1.2) USER MOD Single : A 19 HIS : no HD1:sc= -5.25! C(o=-5.3!,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 6.705 -2.398 -5.069 1.00 0.00 N ATOM 80 CA ASP A 6 7.080 -2.327 -6.471 1.00 0.00 C ATOM 81 C ASP A 6 7.730 -3.648 -6.888 1.00 0.00 C ATOM 82 O ASP A 6 8.939 -3.707 -7.106 1.00 0.00 O ATOM 83 CB ASP A 6 8.091 -1.205 -6.714 1.00 0.00 C ATOM 84 CG ASP A 6 7.488 0.197 -6.829 1.00 0.00 C ATOM 85 OD1 ASP A 6 6.780 0.663 -5.924 1.00 0.00 O ATOM 86 OD2 ASP A 6 7.773 0.826 -7.918 1.00 0.00 O ATOM 0 HA ASP A 6 6.179 -2.132 -7.052 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.815 -1.207 -5.899 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.640 -1.424 -7.630 1.00 0.00 H new ATOM 92 N VAL A 7 6.898 -4.674 -6.989 1.00 0.00 N ATOM 93 CA VAL A 7 7.377 -5.990 -7.376 1.00 0.00 C ATOM 94 C VAL A 7 6.725 -6.396 -8.700 1.00 0.00 C ATOM 95 O VAL A 7 7.032 -7.452 -9.250 1.00 0.00 O ATOM 96 CB VAL A 7 7.118 -6.993 -6.251 1.00 0.00 C ATOM 97 CG1 VAL A 7 8.364 -7.176 -5.382 1.00 0.00 C ATOM 98 CG2 VAL A 7 5.916 -6.570 -5.405 1.00 0.00 C ATOM 0 H VAL A 7 5.895 -4.621 -6.810 1.00 0.00 H new ATOM 0 HA VAL A 7 8.455 -5.972 -7.536 1.00 0.00 H new ATOM 0 HB VAL A 7 6.884 -7.955 -6.707 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.153 -7.894 -4.590 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.185 -7.545 -5.997 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.643 -6.220 -4.940 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.754 -7.300 -4.612 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.108 -5.592 -4.964 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.028 -6.516 -6.035 1.00 0.00 H new ATOM 108 N GLY A 8 5.837 -5.533 -9.174 1.00 0.00 N ATOM 109 CA GLY A 8 5.140 -5.788 -10.423 1.00 0.00 C ATOM 110 C GLY A 8 5.668 -4.886 -11.541 1.00 0.00 C ATOM 111 O GLY A 8 5.176 -4.933 -12.667 1.00 0.00 O ATOM 0 H GLY A 8 5.585 -4.657 -8.716 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.264 -6.833 -10.706 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.072 -5.619 -10.288 1.00 0.00 H new ATOM 115 N ILE A 9 6.664 -4.086 -11.190 1.00 0.00 N ATOM 116 CA ILE A 9 7.265 -3.175 -12.149 1.00 0.00 C ATOM 117 C ILE A 9 7.764 -3.969 -13.357 1.00 0.00 C ATOM 118 O ILE A 9 7.906 -3.421 -14.450 1.00 0.00 O ATOM 119 CB ILE A 9 8.350 -2.330 -11.479 1.00 0.00 C ATOM 120 CG1 ILE A 9 7.961 -0.850 -11.461 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.710 -2.557 -12.142 1.00 0.00 C ATOM 122 CD1 ILE A 9 8.466 -0.135 -12.715 1.00 0.00 C ATOM 0 H ILE A 9 7.070 -4.050 -10.255 1.00 0.00 H new ATOM 0 HA ILE A 9 6.523 -2.466 -12.517 1.00 0.00 H new ATOM 0 HB ILE A 9 8.440 -2.652 -10.441 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.877 -0.756 -11.396 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.376 -0.372 -10.574 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.463 -1.944 -11.646 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.985 -3.608 -12.058 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.652 -2.280 -13.195 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.176 0.915 -12.677 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.552 -0.210 -12.764 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.030 -0.600 -13.599 1.00 0.00 H new ATOM 134 N LYS A 10 8.017 -5.248 -13.121 1.00 0.00 N ATOM 135 CA LYS A 10 8.497 -6.124 -14.177 1.00 0.00 C ATOM 136 C LYS A 10 7.673 -5.887 -15.445 1.00 0.00 C ATOM 137 O LYS A 10 8.172 -6.060 -16.555 1.00 0.00 O ATOM 138 CB LYS A 10 8.497 -7.579 -13.707 1.00 0.00 C ATOM 139 CG LYS A 10 9.630 -7.834 -12.710 1.00 0.00 C ATOM 140 CD LYS A 10 9.146 -7.646 -11.270 1.00 0.00 C ATOM 141 CE LYS A 10 9.971 -6.577 -10.550 1.00 0.00 C ATOM 142 NZ LYS A 10 9.103 -5.460 -10.113 1.00 0.00 N ATOM 0 H LYS A 10 7.899 -5.699 -12.214 1.00 0.00 H new ATOM 0 HA LYS A 10 9.533 -5.892 -14.422 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.539 -7.815 -13.243 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.607 -8.242 -14.565 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.012 -8.846 -12.840 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.457 -7.153 -12.911 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.094 -7.360 -11.270 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.219 -8.591 -10.732 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.472 -7.016 -9.687 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.750 -6.202 -11.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.413 -4.579 -10.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.118 -5.661 -10.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.167 -5.354 -9.080 1.00 0.00 H new ATOM 155 N LEU A 11 6.425 -5.493 -15.236 1.00 0.00 N ATOM 156 CA LEU A 11 5.527 -5.231 -16.347 1.00 0.00 C ATOM 157 C LEU A 11 4.673 -4.003 -16.028 1.00 0.00 C ATOM 158 O LEU A 11 3.450 -4.041 -16.160 1.00 0.00 O ATOM 159 CB LEU A 11 4.709 -6.480 -16.681 1.00 0.00 C ATOM 160 CG LEU A 11 4.508 -7.476 -15.536 1.00 0.00 C ATOM 161 CD1 LEU A 11 5.733 -8.378 -15.374 1.00 0.00 C ATOM 162 CD2 LEU A 11 4.152 -6.753 -14.236 1.00 0.00 C ATOM 0 H LEU A 11 6.015 -5.349 -14.313 1.00 0.00 H new ATOM 0 HA LEU A 11 6.094 -5.000 -17.249 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.729 -6.164 -17.037 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.196 -6.999 -17.507 1.00 0.00 H new ATOM 0 HG LEU A 11 3.665 -8.120 -15.787 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.565 -9.076 -14.554 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.900 -8.934 -16.296 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.609 -7.767 -15.156 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.015 -7.484 -13.439 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.958 -6.070 -13.967 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.229 -6.189 -14.374 1.00 0.00 H new ATOM 174 N SER A 12 5.350 -2.941 -15.615 1.00 0.00 N ATOM 175 CA SER A 12 4.669 -1.704 -15.276 1.00 0.00 C ATOM 176 C SER A 12 4.025 -1.102 -16.526 1.00 0.00 C ATOM 177 O SER A 12 2.802 -1.041 -16.632 1.00 0.00 O ATOM 178 CB SER A 12 5.632 -0.701 -14.640 1.00 0.00 C ATOM 179 OG SER A 12 5.232 0.647 -14.873 1.00 0.00 O ATOM 0 H SER A 12 6.364 -2.913 -15.508 1.00 0.00 H new ATOM 0 HA SER A 12 3.891 -1.931 -14.547 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.687 -0.882 -13.567 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.634 -0.856 -15.041 1.00 0.00 H new ATOM 0 HG SER A 12 5.872 1.256 -14.449 1.00 0.00 H new ATOM 185 N GLY A 13 4.880 -0.671 -17.444 1.00 0.00 N ATOM 186 CA GLY A 13 4.410 -0.075 -18.682 1.00 0.00 C ATOM 187 C GLY A 13 3.426 -1.002 -19.399 1.00 0.00 C ATOM 188 O GLY A 13 2.731 -0.582 -20.324 1.00 0.00 O ATOM 0 H GLY A 13 5.895 -0.723 -17.354 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.927 0.879 -18.470 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.258 0.135 -19.334 1.00 0.00 H new ATOM 192 N ALA A 14 3.397 -2.247 -18.944 1.00 0.00 N ATOM 193 CA ALA A 14 2.511 -3.237 -19.529 1.00 0.00 C ATOM 194 C ALA A 14 1.224 -3.314 -18.704 1.00 0.00 C ATOM 195 O ALA A 14 0.128 -3.368 -19.260 1.00 0.00 O ATOM 196 CB ALA A 14 3.232 -4.584 -19.612 1.00 0.00 C ATOM 0 H ALA A 14 3.974 -2.592 -18.176 1.00 0.00 H new ATOM 0 HA ALA A 14 2.236 -2.953 -20.545 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.566 -5.327 -20.051 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.122 -4.483 -20.233 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.522 -4.904 -18.611 1.00 0.00 H new ATOM 202 N GLN A 15 1.401 -3.317 -17.391 1.00 0.00 N ATOM 203 CA GLN A 15 0.268 -3.388 -16.483 1.00 0.00 C ATOM 204 C GLN A 15 -0.668 -2.198 -16.710 1.00 0.00 C ATOM 205 O GLN A 15 -1.878 -2.371 -16.845 1.00 0.00 O ATOM 206 CB GLN A 15 0.734 -3.449 -15.028 1.00 0.00 C ATOM 207 CG GLN A 15 0.935 -2.044 -14.456 1.00 0.00 C ATOM 208 CD GLN A 15 1.490 -2.106 -13.032 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.984 -1.481 -12.114 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.553 -2.892 -12.899 1.00 0.00 N ATOM 0 H GLN A 15 2.312 -3.271 -16.934 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.283 -4.305 -16.691 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.001 -3.987 -14.430 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.668 -4.008 -14.965 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.619 -1.483 -15.093 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.014 -1.508 -14.457 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.926 -3.387 -13.709 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.996 -3.001 -11.987 1.00 0.00 H new ATOM 219 N TYR A 16 -0.071 -1.015 -16.744 1.00 0.00 N ATOM 220 CA TYR A 16 -0.835 0.203 -16.952 1.00 0.00 C ATOM 221 C TYR A 16 -2.060 0.245 -16.035 1.00 0.00 C ATOM 222 O TYR A 16 -2.820 -0.719 -15.965 1.00 0.00 O ATOM 223 CB TYR A 16 -1.304 0.164 -18.408 1.00 0.00 C ATOM 224 CG TYR A 16 -2.584 -0.644 -18.627 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.794 -0.159 -18.172 1.00 0.00 C ATOM 226 CD2 TYR A 16 -2.531 -1.859 -19.280 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.999 -0.919 -18.379 1.00 0.00 C ATOM 228 CE2 TYR A 16 -3.736 -2.620 -19.487 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.910 -2.112 -19.026 1.00 0.00 C ATOM 230 OH TYR A 16 -6.049 -2.831 -19.221 1.00 0.00 O ATOM 0 H TYR A 16 0.933 -0.875 -16.631 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.226 1.080 -16.733 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.467 1.185 -18.754 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.510 -0.258 -19.024 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.837 0.791 -17.660 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.585 -2.239 -19.636 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.952 -0.550 -18.029 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.708 -3.572 -19.996 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.835 -3.660 -19.697 1.00 0.00 H new ATOM 240 N GLN A 17 -2.211 1.372 -15.355 1.00 0.00 N ATOM 241 CA GLN A 17 -3.330 1.552 -14.446 1.00 0.00 C ATOM 242 C GLN A 17 -3.712 0.217 -13.803 1.00 0.00 C ATOM 243 O GLN A 17 -4.888 -0.042 -13.556 1.00 0.00 O ATOM 244 CB GLN A 17 -4.527 2.177 -15.166 1.00 0.00 C ATOM 245 CG GLN A 17 -5.394 1.101 -15.823 1.00 0.00 C ATOM 246 CD GLN A 17 -6.026 1.619 -17.116 1.00 0.00 C ATOM 247 OE1 GLN A 17 -5.416 2.336 -17.891 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.282 1.219 -17.303 1.00 0.00 N ATOM 0 H GLN A 17 -1.577 2.169 -15.415 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.024 2.239 -13.657 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.125 2.748 -14.456 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.175 2.878 -15.923 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.787 0.221 -16.038 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.176 0.788 -15.132 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.734 0.618 -16.614 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.792 1.513 -18.136 1.00 0.00 H new ATOM 257 N GLN A 18 -2.695 -0.594 -13.550 1.00 0.00 N ATOM 258 CA GLN A 18 -2.910 -1.896 -12.941 1.00 0.00 C ATOM 259 C GLN A 18 -3.162 -1.744 -11.439 1.00 0.00 C ATOM 260 O GLN A 18 -3.264 -2.736 -10.721 1.00 0.00 O ATOM 261 CB GLN A 18 -1.725 -2.828 -13.207 1.00 0.00 C ATOM 262 CG GLN A 18 -2.084 -4.278 -12.879 1.00 0.00 C ATOM 263 CD GLN A 18 -2.215 -5.112 -14.155 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.821 -4.708 -15.133 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.612 -6.296 -14.091 1.00 0.00 N ATOM 0 H GLN A 18 -1.720 -0.375 -13.756 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.793 -2.347 -13.394 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.425 -2.751 -14.252 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.871 -2.516 -12.606 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.318 -4.710 -12.235 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.021 -4.308 -12.323 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.121 -6.573 -13.241 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.640 -6.927 -14.892 1.00 0.00 H new ATOM 274 N HIS A 19 -3.255 -0.494 -11.011 1.00 0.00 N ATOM 275 CA HIS A 19 -3.494 -0.199 -9.609 1.00 0.00 C ATOM 276 C HIS A 19 -2.490 -0.965 -8.746 1.00 0.00 C ATOM 277 O HIS A 19 -2.832 -1.444 -7.665 1.00 0.00 O ATOM 278 CB HIS A 19 -4.947 -0.495 -9.230 1.00 0.00 C ATOM 279 CG HIS A 19 -5.170 -1.887 -8.690 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.257 -2.161 -7.336 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.323 -3.080 -9.335 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.454 -3.463 -7.185 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.494 -4.030 -8.425 1.00 0.00 N ATOM 0 H HIS A 19 -3.169 0.327 -11.611 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.342 0.865 -9.427 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.272 0.230 -8.483 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.577 -0.352 -10.108 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.307 -3.226 -10.405 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.564 -3.984 -6.245 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.633 -5.021 -8.620 1.00 0.00 H new ATOM 291 N GLY A 20 -1.270 -1.057 -9.255 1.00 0.00 N ATOM 292 CA GLY A 20 -0.213 -1.757 -8.544 1.00 0.00 C ATOM 293 C GLY A 20 1.080 -0.939 -8.541 1.00 0.00 C ATOM 294 O GLY A 20 1.667 -0.704 -7.486 1.00 0.00 O ATOM 0 H GLY A 20 -0.990 -0.659 -10.151 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.527 -1.952 -7.518 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.034 -2.725 -9.012 1.00 0.00 H new ATOM 298 N ARG A 21 1.486 -0.528 -9.733 1.00 0.00 N ATOM 299 CA ARG A 21 2.698 0.258 -9.881 1.00 0.00 C ATOM 300 C ARG A 21 2.354 1.695 -10.278 1.00 0.00 C ATOM 301 O ARG A 21 2.526 2.621 -9.487 1.00 0.00 O ATOM 302 CB ARG A 21 3.623 -0.347 -10.938 1.00 0.00 C ATOM 303 CG ARG A 21 4.689 -1.234 -10.291 1.00 0.00 C ATOM 304 CD ARG A 21 4.073 -2.144 -9.226 1.00 0.00 C ATOM 305 NE ARG A 21 2.830 -2.757 -9.743 1.00 0.00 N ATOM 306 CZ ARG A 21 2.357 -3.959 -9.347 1.00 0.00 C ATOM 307 NH1 ARG A 21 3.022 -4.686 -8.425 1.00 0.00 N ATOM 308 NH2 ARG A 21 1.234 -4.410 -9.874 1.00 0.00 N ATOM 0 H ARG A 21 0.996 -0.725 -10.606 1.00 0.00 H new ATOM 0 HA ARG A 21 3.213 0.255 -8.920 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.037 -0.934 -11.646 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.103 0.450 -11.505 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.175 -1.840 -11.055 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.461 -0.611 -9.840 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.783 -2.922 -8.946 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.858 -1.569 -8.325 1.00 0.00 H new ATOM 0 HE ARG A 21 2.297 -2.240 -10.442 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.888 -4.329 -8.022 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.658 -5.593 -8.131 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.737 -3.853 -10.569 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.863 -5.316 -9.586 1.00 0.00 H new ATOM 321 N ALA A 22 1.873 1.837 -11.505 1.00 0.00 N ATOM 322 CA ALA A 22 1.503 3.146 -12.017 1.00 0.00 C ATOM 323 C ALA A 22 0.328 3.693 -11.203 1.00 0.00 C ATOM 324 O ALA A 22 0.021 4.882 -11.273 1.00 0.00 O ATOM 325 CB ALA A 22 1.178 3.037 -13.508 1.00 0.00 C ATOM 0 H ALA A 22 1.731 1.067 -12.159 1.00 0.00 H new ATOM 0 HA ALA A 22 2.331 3.847 -11.914 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.900 4.018 -13.893 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.053 2.671 -14.045 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.349 2.344 -13.650 1.00 0.00 H new ATOM 331 N LEU A 23 -0.296 2.800 -10.449 1.00 0.00 N ATOM 332 CA LEU A 23 -1.429 3.179 -9.623 1.00 0.00 C ATOM 333 C LEU A 23 -2.361 4.089 -10.428 1.00 0.00 C ATOM 334 O LEU A 23 -2.230 4.193 -11.646 1.00 0.00 O ATOM 335 CB LEU A 23 -0.951 3.797 -8.308 1.00 0.00 C ATOM 336 CG LEU A 23 -0.178 5.113 -8.428 1.00 0.00 C ATOM 337 CD1 LEU A 23 -1.088 6.241 -8.916 1.00 0.00 C ATOM 338 CD2 LEU A 23 0.513 5.464 -7.109 1.00 0.00 C ATOM 0 H LEU A 23 -0.038 1.815 -10.393 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.007 2.298 -9.343 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.820 3.965 -7.672 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.318 3.072 -7.797 1.00 0.00 H new ATOM 0 HG LEU A 23 0.603 4.984 -9.177 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.514 7.164 -8.992 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.493 5.984 -9.895 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.906 6.380 -8.209 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.055 6.403 -7.221 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.235 5.568 -6.323 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.212 4.671 -6.842 1.00 0.00 H new