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+ -178:sc= -3.5! (180deg=-3.58!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -3.71! C(o=-3.7!,f=-10!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -5.13! C(o=-5.1!,f=-6.7!) USER MOD Single : A 18 GLN : amide:sc= -4.38! C(o=-4.4!,f=-4.3!) USER MOD Single : A 19 HIS : no HD1:sc= -3.21! C(o=-3.2!,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 6.595 -3.348 -5.593 1.00 0.00 N ATOM 80 CA ASP A 6 6.898 -2.916 -6.947 1.00 0.00 C ATOM 81 C ASP A 6 7.828 -3.936 -7.607 1.00 0.00 C ATOM 82 O ASP A 6 8.893 -3.577 -8.106 1.00 0.00 O ATOM 83 CB ASP A 6 7.605 -1.561 -6.947 1.00 0.00 C ATOM 84 CG ASP A 6 8.774 -1.440 -5.966 1.00 0.00 C ATOM 85 OD1 ASP A 6 8.602 -1.002 -4.819 1.00 0.00 O ATOM 86 OD2 ASP A 6 9.915 -1.825 -6.428 1.00 0.00 O ATOM 0 HA ASP A 6 5.958 -2.832 -7.493 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.973 -1.360 -7.953 1.00 0.00 H new ATOM 0 HB3 ASP A 6 6.874 -0.787 -6.714 1.00 0.00 H new ATOM 92 N VAL A 7 7.392 -5.186 -7.588 1.00 0.00 N ATOM 93 CA VAL A 7 8.174 -6.260 -8.179 1.00 0.00 C ATOM 94 C VAL A 7 7.591 -6.616 -9.547 1.00 0.00 C ATOM 95 O VAL A 7 8.098 -7.504 -10.230 1.00 0.00 O ATOM 96 CB VAL A 7 8.228 -7.454 -7.223 1.00 0.00 C ATOM 97 CG1 VAL A 7 7.243 -8.544 -7.651 1.00 0.00 C ATOM 98 CG2 VAL A 7 9.649 -8.011 -7.121 1.00 0.00 C ATOM 0 H VAL A 7 6.508 -5.480 -7.173 1.00 0.00 H new ATOM 0 HA VAL A 7 9.204 -5.940 -8.338 1.00 0.00 H new ATOM 0 HB VAL A 7 7.933 -7.104 -6.234 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.301 -9.381 -6.955 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.230 -8.141 -7.649 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.495 -8.888 -8.654 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.659 -8.858 -6.436 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.984 -8.337 -8.106 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.318 -7.235 -6.749 1.00 0.00 H new ATOM 108 N GLY A 8 6.532 -5.904 -9.908 1.00 0.00 N ATOM 109 CA GLY A 8 5.875 -6.134 -11.183 1.00 0.00 C ATOM 110 C GLY A 8 6.127 -4.972 -12.146 1.00 0.00 C ATOM 111 O GLY A 8 5.487 -4.878 -13.192 1.00 0.00 O ATOM 0 H GLY A 8 6.114 -5.168 -9.339 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.241 -7.062 -11.623 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.803 -6.256 -11.027 1.00 0.00 H new ATOM 115 N ILE A 9 7.063 -4.118 -11.760 1.00 0.00 N ATOM 116 CA ILE A 9 7.408 -2.967 -12.577 1.00 0.00 C ATOM 117 C ILE A 9 7.885 -3.445 -13.950 1.00 0.00 C ATOM 118 O ILE A 9 7.729 -2.739 -14.946 1.00 0.00 O ATOM 119 CB ILE A 9 8.419 -2.078 -11.850 1.00 0.00 C ATOM 120 CG1 ILE A 9 8.072 -0.597 -12.022 1.00 0.00 C ATOM 121 CG2 ILE A 9 9.848 -2.388 -12.305 1.00 0.00 C ATOM 122 CD1 ILE A 9 8.713 -0.027 -13.288 1.00 0.00 C ATOM 0 H ILE A 9 7.593 -4.200 -10.892 1.00 0.00 H new ATOM 0 HA ILE A 9 6.531 -2.342 -12.744 1.00 0.00 H new ATOM 0 HB ILE A 9 8.364 -2.300 -10.784 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.990 -0.477 -12.072 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.415 -0.036 -11.152 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.547 -1.743 -11.773 1.00 0.00 H new ATOM 0 HG22 ILE A 9 10.081 -3.431 -12.089 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.935 -2.212 -13.377 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.451 1.026 -13.386 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.797 -0.127 -13.224 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.349 -0.574 -14.158 1.00 0.00 H new ATOM 134 N LYS A 10 8.456 -4.641 -13.958 1.00 0.00 N ATOM 135 CA LYS A 10 8.956 -5.222 -15.193 1.00 0.00 C ATOM 136 C LYS A 10 7.970 -4.931 -16.326 1.00 0.00 C ATOM 137 O LYS A 10 8.373 -4.754 -17.474 1.00 0.00 O ATOM 138 CB LYS A 10 9.252 -6.711 -15.003 1.00 0.00 C ATOM 139 CG LYS A 10 10.672 -6.925 -14.474 1.00 0.00 C ATOM 140 CD LYS A 10 10.658 -7.746 -13.183 1.00 0.00 C ATOM 141 CE LYS A 10 9.964 -6.980 -12.054 1.00 0.00 C ATOM 142 NZ LYS A 10 10.547 -5.627 -11.910 1.00 0.00 N ATOM 0 H LYS A 10 8.583 -5.223 -13.130 1.00 0.00 H new ATOM 0 HA LYS A 10 9.905 -4.764 -15.472 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.532 -7.143 -14.308 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.131 -7.233 -15.952 1.00 0.00 H new ATOM 0 HG2 LYS A 10 11.272 -7.436 -15.228 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.145 -5.960 -14.291 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.144 -8.692 -13.355 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.680 -7.987 -12.890 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.897 -6.902 -12.262 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.067 -7.528 -11.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.088 -5.134 -11.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.567 -5.707 -11.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.396 -5.089 -12.787 1.00 0.00 H new ATOM 155 N LEU A 11 6.697 -4.888 -15.961 1.00 0.00 N ATOM 156 CA LEU A 11 5.649 -4.621 -16.932 1.00 0.00 C ATOM 157 C LEU A 11 4.721 -3.534 -16.389 1.00 0.00 C ATOM 158 O LEU A 11 3.502 -3.692 -16.398 1.00 0.00 O ATOM 159 CB LEU A 11 4.925 -5.916 -17.310 1.00 0.00 C ATOM 160 CG LEU A 11 5.782 -7.183 -17.322 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.053 -6.980 -18.150 1.00 0.00 C ATOM 162 CD2 LEU A 11 6.094 -7.648 -15.898 1.00 0.00 C ATOM 0 H LEU A 11 6.368 -5.033 -15.007 1.00 0.00 H new ATOM 0 HA LEU A 11 6.078 -4.241 -17.859 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.101 -6.065 -16.613 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.486 -5.788 -18.300 1.00 0.00 H new ATOM 0 HG LEU A 11 5.209 -7.977 -17.802 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.643 -7.896 -18.141 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.783 -6.732 -19.177 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.639 -6.167 -17.723 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.704 -8.550 -15.935 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.637 -6.864 -15.370 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.163 -7.861 -15.373 1.00 0.00 H new ATOM 174 N SER A 12 5.334 -2.453 -15.928 1.00 0.00 N ATOM 175 CA SER A 12 4.577 -1.340 -15.381 1.00 0.00 C ATOM 176 C SER A 12 3.865 -0.588 -16.508 1.00 0.00 C ATOM 177 O SER A 12 2.637 -0.563 -16.563 1.00 0.00 O ATOM 178 CB SER A 12 5.485 -0.388 -14.599 1.00 0.00 C ATOM 179 OG SER A 12 4.973 0.941 -14.578 1.00 0.00 O ATOM 0 H SER A 12 6.346 -2.325 -15.922 1.00 0.00 H new ATOM 0 HA SER A 12 3.833 -1.738 -14.691 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.595 -0.750 -13.577 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.479 -0.386 -15.046 1.00 0.00 H new ATOM 0 HG SER A 12 5.580 1.517 -14.068 1.00 0.00 H new ATOM 185 N GLY A 13 4.668 0.008 -17.378 1.00 0.00 N ATOM 186 CA GLY A 13 4.130 0.758 -18.500 1.00 0.00 C ATOM 187 C GLY A 13 3.192 -0.110 -19.341 1.00 0.00 C ATOM 188 O GLY A 13 2.393 0.408 -20.119 1.00 0.00 O ATOM 0 H GLY A 13 5.687 -0.013 -17.328 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.591 1.632 -18.133 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.947 1.125 -19.122 1.00 0.00 H new ATOM 192 N ALA A 14 3.321 -1.415 -19.157 1.00 0.00 N ATOM 193 CA ALA A 14 2.495 -2.360 -19.889 1.00 0.00 C ATOM 194 C ALA A 14 1.210 -2.624 -19.102 1.00 0.00 C ATOM 195 O ALA A 14 0.112 -2.370 -19.595 1.00 0.00 O ATOM 196 CB ALA A 14 3.292 -3.640 -20.151 1.00 0.00 C ATOM 0 H ALA A 14 3.986 -1.841 -18.511 1.00 0.00 H new ATOM 0 HA ALA A 14 2.210 -1.950 -20.858 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.672 -4.349 -20.700 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.179 -3.403 -20.738 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.594 -4.082 -19.201 1.00 0.00 H new ATOM 202 N GLN A 15 1.390 -3.132 -17.891 1.00 0.00 N ATOM 203 CA GLN A 15 0.258 -3.434 -17.031 1.00 0.00 C ATOM 204 C GLN A 15 -0.820 -2.359 -17.176 1.00 0.00 C ATOM 205 O GLN A 15 -2.010 -2.670 -17.234 1.00 0.00 O ATOM 206 CB GLN A 15 0.700 -3.574 -15.573 1.00 0.00 C ATOM 207 CG GLN A 15 1.452 -4.888 -15.352 1.00 0.00 C ATOM 208 CD GLN A 15 2.510 -4.736 -14.257 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.519 -3.783 -13.495 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.397 -5.726 -14.221 1.00 0.00 N ATOM 0 H GLN A 15 2.302 -3.342 -17.485 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.165 -4.389 -17.342 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.340 -2.734 -15.301 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.172 -3.535 -14.920 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.747 -5.672 -15.076 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.928 -5.200 -16.282 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.331 -6.494 -14.889 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.143 -5.717 -13.525 1.00 0.00 H new ATOM 219 N TYR A 16 -0.368 -1.115 -17.231 1.00 0.00 N ATOM 220 CA TYR A 16 -1.279 0.008 -17.368 1.00 0.00 C ATOM 221 C TYR A 16 -2.360 -0.027 -16.286 1.00 0.00 C ATOM 222 O TYR A 16 -2.878 -1.093 -15.956 1.00 0.00 O ATOM 223 CB TYR A 16 -1.941 -0.150 -18.738 1.00 0.00 C ATOM 224 CG TYR A 16 -3.068 -1.185 -18.769 1.00 0.00 C ATOM 225 CD1 TYR A 16 -4.241 -0.949 -18.082 1.00 0.00 C ATOM 226 CD2 TYR A 16 -2.911 -2.355 -19.484 1.00 0.00 C ATOM 227 CE1 TYR A 16 -5.301 -1.923 -18.110 1.00 0.00 C ATOM 228 CE2 TYR A 16 -3.972 -3.329 -19.513 1.00 0.00 C ATOM 229 CZ TYR A 16 -5.113 -3.065 -18.824 1.00 0.00 C ATOM 230 OH TYR A 16 -6.115 -3.984 -18.852 1.00 0.00 O ATOM 0 H TYR A 16 0.618 -0.860 -17.183 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.742 0.951 -17.269 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.339 0.815 -19.051 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.181 -0.433 -19.467 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.364 -0.033 -17.523 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.993 -2.540 -20.022 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.224 -1.751 -17.576 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.863 -4.248 -20.070 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.842 -4.749 -19.401 1.00 0.00 H new ATOM 240 N GLN A 17 -2.668 1.151 -15.764 1.00 0.00 N ATOM 241 CA GLN A 17 -3.678 1.268 -14.725 1.00 0.00 C ATOM 242 C GLN A 17 -3.743 -0.019 -13.901 1.00 0.00 C ATOM 243 O GLN A 17 -4.825 -0.456 -13.509 1.00 0.00 O ATOM 244 CB GLN A 17 -5.045 1.604 -15.326 1.00 0.00 C ATOM 245 CG GLN A 17 -5.818 0.332 -15.677 1.00 0.00 C ATOM 246 CD GLN A 17 -6.619 0.515 -16.966 1.00 0.00 C ATOM 247 OE1 GLN A 17 -6.195 1.172 -17.903 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.799 -0.099 -16.963 1.00 0.00 N ATOM 0 H GLN A 17 -2.236 2.033 -16.041 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.397 2.087 -14.062 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.621 2.200 -14.618 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.913 2.212 -16.221 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.123 -0.500 -15.792 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.492 0.074 -14.860 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.094 -0.633 -16.146 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.409 -0.036 -17.778 1.00 0.00 H new ATOM 257 N GLN A 18 -2.572 -0.590 -13.662 1.00 0.00 N ATOM 258 CA GLN A 18 -2.483 -1.818 -12.891 1.00 0.00 C ATOM 259 C GLN A 18 -2.826 -1.551 -11.424 1.00 0.00 C ATOM 260 O GLN A 18 -2.843 -2.472 -10.608 1.00 0.00 O ATOM 261 CB GLN A 18 -1.095 -2.449 -13.023 1.00 0.00 C ATOM 262 CG GLN A 18 -1.178 -3.976 -12.960 1.00 0.00 C ATOM 263 CD GLN A 18 -1.626 -4.443 -11.574 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.763 -4.827 -11.357 1.00 0.00 O ATOM 265 NE2 GLN A 18 -0.670 -4.391 -10.650 1.00 0.00 N ATOM 0 H GLN A 18 -1.677 -0.225 -13.989 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.208 -2.527 -13.290 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.642 -2.145 -13.966 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.448 -2.083 -12.226 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.878 -4.337 -13.713 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.205 -4.407 -13.196 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.262 -4.059 -10.898 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.869 -4.683 -9.693 1.00 0.00 H new ATOM 274 N HIS A 19 -3.091 -0.286 -11.133 1.00 0.00 N ATOM 275 CA HIS A 19 -3.433 0.115 -9.779 1.00 0.00 C ATOM 276 C HIS A 19 -2.552 -0.643 -8.782 1.00 0.00 C ATOM 277 O HIS A 19 -3.018 -1.041 -7.715 1.00 0.00 O ATOM 278 CB HIS A 19 -4.927 -0.078 -9.516 1.00 0.00 C ATOM 279 CG HIS A 19 -5.278 -1.424 -8.927 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.724 -1.579 -7.626 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.246 -2.673 -9.475 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.945 -2.867 -7.411 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.648 -3.543 -8.557 1.00 0.00 N ATOM 0 H HIS A 19 -3.076 0.475 -11.812 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.236 1.179 -9.650 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.270 0.704 -8.839 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.470 0.050 -10.452 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -4.945 -2.913 -10.484 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -6.299 -3.305 -6.489 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.723 -4.552 -8.687 1.00 0.00 H new ATOM 291 N GLY A 20 -1.296 -0.819 -9.165 1.00 0.00 N ATOM 292 CA GLY A 20 -0.347 -1.521 -8.318 1.00 0.00 C ATOM 293 C GLY A 20 1.025 -0.846 -8.356 1.00 0.00 C ATOM 294 O GLY A 20 1.610 -0.561 -7.312 1.00 0.00 O ATOM 0 H GLY A 20 -0.914 -0.488 -10.051 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.717 -1.544 -7.293 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.256 -2.556 -8.647 1.00 0.00 H new ATOM 298 N ARG A 21 1.500 -0.610 -9.571 1.00 0.00 N ATOM 299 CA ARG A 21 2.793 0.026 -9.759 1.00 0.00 C ATOM 300 C ARG A 21 2.625 1.541 -9.893 1.00 0.00 C ATOM 301 O ARG A 21 3.004 2.293 -8.997 1.00 0.00 O ATOM 302 CB ARG A 21 3.497 -0.514 -11.005 1.00 0.00 C ATOM 303 CG ARG A 21 4.556 -1.553 -10.628 1.00 0.00 C ATOM 304 CD ARG A 21 4.060 -2.971 -10.919 1.00 0.00 C ATOM 305 NE ARG A 21 2.782 -3.215 -10.214 1.00 0.00 N ATOM 306 CZ ARG A 21 2.685 -3.814 -9.008 1.00 0.00 C ATOM 307 NH1 ARG A 21 3.792 -4.234 -8.361 1.00 0.00 N ATOM 308 NH2 ARG A 21 1.491 -3.980 -8.471 1.00 0.00 N ATOM 0 H ARG A 21 1.012 -0.848 -10.435 1.00 0.00 H new ATOM 0 HA ARG A 21 3.403 -0.200 -8.885 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.764 -0.963 -11.676 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.965 0.307 -11.548 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.473 -1.363 -11.186 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.802 -1.460 -9.570 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.924 -3.104 -11.992 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.806 -3.699 -10.599 1.00 0.00 H new ATOM 0 HE ARG A 21 1.920 -2.912 -10.668 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.711 -4.100 -8.783 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.710 -4.686 -7.450 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.660 -3.658 -8.966 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.399 -4.431 -7.561 1.00 0.00 H new ATOM 321 N ALA A 22 2.055 1.943 -11.020 1.00 0.00 N ATOM 322 CA ALA A 22 1.832 3.354 -11.285 1.00 0.00 C ATOM 323 C ALA A 22 0.535 3.797 -10.603 1.00 0.00 C ATOM 324 O ALA A 22 0.196 4.979 -10.615 1.00 0.00 O ATOM 325 CB ALA A 22 1.809 3.594 -12.795 1.00 0.00 C ATOM 0 H ALA A 22 1.741 1.315 -11.760 1.00 0.00 H new ATOM 0 HA ALA A 22 2.643 3.955 -10.873 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.642 4.653 -12.993 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.763 3.291 -13.226 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.006 3.010 -13.244 1.00 0.00 H new ATOM 331 N LEU A 23 -0.154 2.825 -10.024 1.00 0.00 N ATOM 332 CA LEU A 23 -1.405 3.099 -9.339 1.00 0.00 C ATOM 333 C LEU A 23 -2.467 3.499 -10.367 1.00 0.00 C ATOM 334 O LEU A 23 -2.165 3.645 -11.550 1.00 0.00 O ATOM 335 CB LEU A 23 -1.195 4.137 -8.235 1.00 0.00 C ATOM 336 CG LEU A 23 -0.983 3.583 -6.825 1.00 0.00 C ATOM 337 CD1 LEU A 23 0.498 3.307 -6.562 1.00 0.00 C ATOM 338 CD2 LEU A 23 -1.588 4.515 -5.773 1.00 0.00 C ATOM 0 H LEU A 23 0.131 1.846 -10.015 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.769 2.203 -8.836 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.331 4.748 -8.498 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.060 4.800 -8.217 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.507 2.630 -6.750 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.621 2.914 -5.553 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.866 2.577 -7.283 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.064 4.233 -6.662 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.423 4.098 -4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.114 5.494 -5.839 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.659 4.618 -5.951 1.00 0.00 H new