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 Set 1.1: A 15 GLN : amide:sc= -5.01! C(o=-7.9!,f=-21!) USER MOD Set 1.2: A 18 GLN : amide:sc= -2.89! C(o=-7.9!,f=-8.3!) USER MOD Single : A 10 LYS NZ :NH3+ -138:sc= -0.867 (180deg=-2.19!) USER MOD Single : A 12 SER OG : rot 38:sc= -6.27! USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -5.11! C(o=-5.1!,f=-7!) USER MOD Single : A 19 HIS : no HD1:sc= -4.57! C(o=-4.6!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 79 N ASP A 6 7.846 -5.463 -4.556 1.00 0.00 N ATOM 80 CA ASP A 6 8.557 -5.037 -5.750 1.00 0.00 C ATOM 81 C ASP A 6 8.456 -6.129 -6.816 1.00 0.00 C ATOM 82 O ASP A 6 8.670 -5.869 -7.999 1.00 0.00 O ATOM 83 CB ASP A 6 10.040 -4.802 -5.454 1.00 0.00 C ATOM 84 CG ASP A 6 10.766 -5.984 -4.809 1.00 0.00 C ATOM 85 OD1 ASP A 6 10.637 -6.230 -3.600 1.00 0.00 O ATOM 86 OD2 ASP A 6 11.499 -6.678 -5.613 1.00 0.00 O ATOM 0 HA ASP A 6 8.106 -4.107 -6.096 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.545 -4.549 -6.386 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.131 -3.937 -4.797 1.00 0.00 H new ATOM 92 N VAL A 7 8.128 -7.329 -6.360 1.00 0.00 N ATOM 93 CA VAL A 7 7.995 -8.462 -7.260 1.00 0.00 C ATOM 94 C VAL A 7 6.631 -8.402 -7.950 1.00 0.00 C ATOM 95 O VAL A 7 6.281 -9.295 -8.721 1.00 0.00 O ATOM 96 CB VAL A 7 8.222 -9.767 -6.496 1.00 0.00 C ATOM 97 CG1 VAL A 7 7.543 -10.942 -7.204 1.00 0.00 C ATOM 98 CG2 VAL A 7 9.716 -10.035 -6.299 1.00 0.00 C ATOM 0 H VAL A 7 7.950 -7.541 -5.378 1.00 0.00 H new ATOM 0 HA VAL A 7 8.756 -8.422 -8.040 1.00 0.00 H new ATOM 0 HB VAL A 7 7.768 -9.661 -5.511 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.720 -11.858 -6.640 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.471 -10.757 -7.269 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.954 -11.049 -8.208 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.849 -10.969 -5.753 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.203 -10.110 -7.271 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.161 -9.217 -5.732 1.00 0.00 H new ATOM 108 N GLY A 8 5.897 -7.342 -7.648 1.00 0.00 N ATOM 109 CA GLY A 8 4.578 -7.154 -8.229 1.00 0.00 C ATOM 110 C GLY A 8 4.596 -6.047 -9.285 1.00 0.00 C ATOM 111 O GLY A 8 3.716 -5.189 -9.305 1.00 0.00 O ATOM 0 H GLY A 8 6.190 -6.604 -7.008 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.239 -8.087 -8.680 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.864 -6.902 -7.445 1.00 0.00 H new ATOM 115 N ILE A 9 5.610 -6.103 -10.138 1.00 0.00 N ATOM 116 CA ILE A 9 5.754 -5.116 -11.194 1.00 0.00 C ATOM 117 C ILE A 9 5.874 -5.831 -12.541 1.00 0.00 C ATOM 118 O ILE A 9 4.941 -5.812 -13.342 1.00 0.00 O ATOM 119 CB ILE A 9 6.923 -4.176 -10.891 1.00 0.00 C ATOM 120 CG1 ILE A 9 6.428 -2.872 -10.262 1.00 0.00 C ATOM 121 CG2 ILE A 9 7.764 -3.925 -12.145 1.00 0.00 C ATOM 122 CD1 ILE A 9 7.602 -1.968 -9.879 1.00 0.00 C ATOM 0 H ILE A 9 6.339 -6.816 -10.118 1.00 0.00 H new ATOM 0 HA ILE A 9 4.869 -4.482 -11.247 1.00 0.00 H new ATOM 0 HB ILE A 9 7.571 -4.660 -10.161 1.00 0.00 H new ATOM 0 HG12 ILE A 9 5.776 -2.350 -10.963 1.00 0.00 H new ATOM 0 HG13 ILE A 9 5.832 -3.094 -9.377 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.588 -3.254 -11.902 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.162 -4.871 -12.511 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.141 -3.471 -12.916 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.223 -1.048 -9.434 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.238 -2.483 -9.160 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.182 -1.728 -10.770 1.00 0.00 H new ATOM 134 N LYS A 10 7.029 -6.444 -12.749 1.00 0.00 N ATOM 135 CA LYS A 10 7.282 -7.163 -13.986 1.00 0.00 C ATOM 136 C LYS A 10 6.678 -6.385 -15.157 1.00 0.00 C ATOM 137 O LYS A 10 7.333 -5.521 -15.737 1.00 0.00 O ATOM 138 CB LYS A 10 6.779 -8.604 -13.880 1.00 0.00 C ATOM 139 CG LYS A 10 7.413 -9.320 -12.686 1.00 0.00 C ATOM 140 CD LYS A 10 6.347 -10.012 -11.834 1.00 0.00 C ATOM 141 CE LYS A 10 5.209 -9.050 -11.490 1.00 0.00 C ATOM 142 NZ LYS A 10 4.020 -9.334 -12.324 1.00 0.00 N ATOM 0 H LYS A 10 7.801 -6.458 -12.082 1.00 0.00 H new ATOM 0 HA LYS A 10 8.354 -7.236 -14.171 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.694 -8.607 -13.776 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.013 -9.143 -14.798 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.135 -10.056 -13.040 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.962 -8.602 -12.076 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.950 -10.873 -12.371 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.799 -10.389 -10.916 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.951 -9.144 -10.435 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.534 -8.022 -11.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.599 -8.439 -12.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.302 -9.900 -13.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.322 -9.863 -11.764 1.00 0.00 H new ATOM 155 N LEU A 11 5.435 -6.720 -15.470 1.00 0.00 N ATOM 156 CA LEU A 11 4.735 -6.064 -16.560 1.00 0.00 C ATOM 157 C LEU A 11 3.937 -4.881 -16.010 1.00 0.00 C ATOM 158 O LEU A 11 2.784 -4.675 -16.387 1.00 0.00 O ATOM 159 CB LEU A 11 3.884 -7.072 -17.335 1.00 0.00 C ATOM 160 CG LEU A 11 3.353 -8.260 -16.529 1.00 0.00 C ATOM 161 CD1 LEU A 11 4.455 -9.292 -16.283 1.00 0.00 C ATOM 162 CD2 LEU A 11 2.704 -7.792 -15.225 1.00 0.00 C ATOM 0 H LEU A 11 4.895 -7.438 -14.987 1.00 0.00 H new ATOM 0 HA LEU A 11 5.447 -5.662 -17.281 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.035 -6.544 -17.769 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.477 -7.457 -18.164 1.00 0.00 H new ATOM 0 HG LEU A 11 2.577 -8.751 -17.116 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.051 -10.126 -15.708 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.830 -9.658 -17.239 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.270 -8.829 -15.727 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.335 -8.656 -14.672 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.441 -7.262 -14.622 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.873 -7.124 -15.451 1.00 0.00 H new ATOM 174 N SER A 12 4.582 -4.133 -15.126 1.00 0.00 N ATOM 175 CA SER A 12 3.947 -2.975 -14.520 1.00 0.00 C ATOM 176 C SER A 12 3.682 -1.907 -15.582 1.00 0.00 C ATOM 177 O SER A 12 2.546 -1.472 -15.761 1.00 0.00 O ATOM 178 CB SER A 12 4.810 -2.401 -13.394 1.00 0.00 C ATOM 179 OG SER A 12 4.546 -1.018 -13.172 1.00 0.00 O ATOM 0 H SER A 12 5.538 -4.307 -14.815 1.00 0.00 H new ATOM 0 HA SER A 12 2.997 -3.292 -14.089 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.625 -2.958 -12.475 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.863 -2.534 -13.640 1.00 0.00 H new ATOM 0 HG SER A 12 3.587 -0.847 -13.276 1.00 0.00 H new ATOM 185 N GLY A 13 4.751 -1.515 -16.261 1.00 0.00 N ATOM 186 CA GLY A 13 4.647 -0.506 -17.302 1.00 0.00 C ATOM 187 C GLY A 13 3.755 -0.989 -18.447 1.00 0.00 C ATOM 188 O GLY A 13 3.346 -0.198 -19.296 1.00 0.00 O ATOM 0 H GLY A 13 5.692 -1.878 -16.111 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.240 0.414 -16.882 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.640 -0.270 -17.685 1.00 0.00 H new ATOM 192 N ALA A 14 3.480 -2.285 -18.434 1.00 0.00 N ATOM 193 CA ALA A 14 2.643 -2.883 -19.461 1.00 0.00 C ATOM 194 C ALA A 14 1.203 -2.972 -18.952 1.00 0.00 C ATOM 195 O ALA A 14 0.275 -2.519 -19.621 1.00 0.00 O ATOM 196 CB ALA A 14 3.210 -4.249 -19.851 1.00 0.00 C ATOM 0 H ALA A 14 3.822 -2.938 -17.729 1.00 0.00 H new ATOM 0 HA ALA A 14 2.637 -2.265 -20.359 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.582 -4.697 -20.621 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.223 -4.126 -20.235 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.230 -4.898 -18.976 1.00 0.00 H new ATOM 202 N GLN A 15 1.062 -3.559 -17.773 1.00 0.00 N ATOM 203 CA GLN A 15 -0.249 -3.713 -17.167 1.00 0.00 C ATOM 204 C GLN A 15 -1.023 -2.395 -17.231 1.00 0.00 C ATOM 205 O GLN A 15 -2.244 -2.394 -17.382 1.00 0.00 O ATOM 206 CB GLN A 15 -0.131 -4.210 -15.724 1.00 0.00 C ATOM 207 CG GLN A 15 0.496 -5.604 -15.674 1.00 0.00 C ATOM 208 CD GLN A 15 -0.558 -6.669 -15.358 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.344 -6.546 -14.433 1.00 0.00 O ATOM 210 NE2 GLN A 15 -0.531 -7.716 -16.178 1.00 0.00 N ATOM 0 H GLN A 15 1.834 -3.934 -17.221 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.802 -4.464 -17.732 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.475 -3.514 -15.144 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.118 -4.235 -15.262 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.969 -5.828 -16.630 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.280 -5.627 -14.917 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.154 -7.755 -16.933 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.195 -8.480 -16.052 1.00 0.00 H new ATOM 219 N TYR A 16 -0.281 -1.304 -17.113 1.00 0.00 N ATOM 220 CA TYR A 16 -0.882 0.018 -17.156 1.00 0.00 C ATOM 221 C TYR A 16 -2.055 0.119 -16.180 1.00 0.00 C ATOM 222 O TYR A 16 -2.817 -0.834 -16.018 1.00 0.00 O ATOM 223 CB TYR A 16 -1.403 0.198 -18.583 1.00 0.00 C ATOM 224 CG TYR A 16 -2.680 -0.591 -18.884 1.00 0.00 C ATOM 225 CD1 TYR A 16 -3.869 -0.236 -18.281 1.00 0.00 C ATOM 226 CD2 TYR A 16 -2.641 -1.659 -19.757 1.00 0.00 C ATOM 227 CE1 TYR A 16 -5.070 -0.979 -18.564 1.00 0.00 C ATOM 228 CE2 TYR A 16 -3.841 -2.402 -20.040 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.997 -2.025 -19.429 1.00 0.00 C ATOM 230 OH TYR A 16 -6.130 -2.727 -19.695 1.00 0.00 O ATOM 0 H TYR A 16 0.731 -1.308 -16.988 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.154 0.780 -16.878 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.593 1.257 -18.759 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.626 -0.107 -19.284 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.899 0.599 -17.597 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.710 -1.937 -20.228 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.007 -0.711 -18.099 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.824 -3.240 -20.722 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.928 -3.445 -20.331 1.00 0.00 H new ATOM 240 N GLN A 17 -2.167 1.282 -15.555 1.00 0.00 N ATOM 241 CA GLN A 17 -3.234 1.520 -14.599 1.00 0.00 C ATOM 242 C GLN A 17 -3.592 0.224 -13.870 1.00 0.00 C ATOM 243 O GLN A 17 -4.752 -0.002 -13.529 1.00 0.00 O ATOM 244 CB GLN A 17 -4.463 2.119 -15.288 1.00 0.00 C ATOM 245 CG GLN A 17 -5.401 1.019 -15.788 1.00 0.00 C ATOM 246 CD GLN A 17 -6.089 1.434 -17.090 1.00 0.00 C ATOM 247 OE1 GLN A 17 -5.518 2.100 -17.938 1.00 0.00 O ATOM 248 NE2 GLN A 17 -7.343 1.006 -17.201 1.00 0.00 N ATOM 0 H GLN A 17 -1.535 2.071 -15.693 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.882 2.243 -13.863 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.995 2.767 -14.592 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.148 2.742 -16.125 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.837 0.100 -15.948 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.152 0.804 -15.028 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.761 0.452 -16.453 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.887 1.232 -18.034 1.00 0.00 H new ATOM 257 N GLN A 18 -2.574 -0.596 -13.652 1.00 0.00 N ATOM 258 CA GLN A 18 -2.767 -1.864 -12.969 1.00 0.00 C ATOM 259 C GLN A 18 -3.000 -1.632 -11.474 1.00 0.00 C ATOM 260 O GLN A 18 -3.123 -2.586 -10.707 1.00 0.00 O ATOM 261 CB GLN A 18 -1.577 -2.797 -13.200 1.00 0.00 C ATOM 262 CG GLN A 18 -1.952 -4.249 -12.898 1.00 0.00 C ATOM 263 CD GLN A 18 -0.734 -5.042 -12.419 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.406 -4.645 -12.594 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.038 -6.182 -11.805 1.00 0.00 N ATOM 0 H GLN A 18 -1.613 -0.407 -13.936 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.652 -2.347 -13.384 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.239 -2.712 -14.233 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.744 -2.493 -12.566 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.731 -4.276 -12.136 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.365 -4.715 -13.792 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.014 -6.456 -11.692 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.295 -6.783 -11.448 1.00 0.00 H new ATOM 274 N HIS A 19 -3.054 -0.361 -11.107 1.00 0.00 N ATOM 275 CA HIS A 19 -3.271 0.009 -9.719 1.00 0.00 C ATOM 276 C HIS A 19 -2.318 -0.784 -8.822 1.00 0.00 C ATOM 277 O HIS A 19 -2.681 -1.169 -7.711 1.00 0.00 O ATOM 278 CB HIS A 19 -4.740 -0.174 -9.331 1.00 0.00 C ATOM 279 CG HIS A 19 -5.058 -1.532 -8.753 1.00 0.00 C ATOM 280 ND1 HIS A 19 -5.206 -1.754 -7.395 1.00 0.00 N ATOM 281 CD2 HIS A 19 -5.257 -2.735 -9.364 1.00 0.00 C ATOM 282 CE1 HIS A 19 -5.480 -3.036 -7.209 1.00 0.00 C ATOM 283 NE2 HIS A 19 -5.510 -3.644 -8.429 1.00 0.00 N ATOM 0 H HIS A 19 -2.951 0.426 -11.747 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.048 1.067 -9.582 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -5.011 0.591 -8.604 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.361 -0.011 -10.212 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.216 -2.918 -10.428 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.650 -3.516 -6.257 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.696 -4.633 -8.596 1.00 0.00 H new ATOM 291 N GLY A 20 -1.119 -1.007 -9.339 1.00 0.00 N ATOM 292 CA GLY A 20 -0.111 -1.748 -8.598 1.00 0.00 C ATOM 293 C GLY A 20 1.148 -0.904 -8.392 1.00 0.00 C ATOM 294 O GLY A 20 1.594 -0.715 -7.262 1.00 0.00 O ATOM 0 H GLY A 20 -0.822 -0.688 -10.261 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.514 -2.049 -7.631 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.143 -2.661 -9.136 1.00 0.00 H new ATOM 298 N ARG A 21 1.687 -0.420 -9.502 1.00 0.00 N ATOM 299 CA ARG A 21 2.886 0.398 -9.458 1.00 0.00 C ATOM 300 C ARG A 21 2.570 1.828 -9.903 1.00 0.00 C ATOM 301 O ARG A 21 2.983 2.789 -9.256 1.00 0.00 O ATOM 302 CB ARG A 21 3.981 -0.178 -10.358 1.00 0.00 C ATOM 303 CG ARG A 21 5.193 0.753 -10.412 1.00 0.00 C ATOM 304 CD ARG A 21 5.474 1.205 -11.846 1.00 0.00 C ATOM 305 NE ARG A 21 4.202 1.378 -12.581 1.00 0.00 N ATOM 306 CZ ARG A 21 4.114 1.519 -13.921 1.00 0.00 C ATOM 307 NH1 ARG A 21 5.227 1.509 -14.685 1.00 0.00 N ATOM 308 NH2 ARG A 21 2.924 1.666 -14.473 1.00 0.00 N ATOM 0 H ARG A 21 1.314 -0.579 -10.438 1.00 0.00 H new ATOM 0 HA ARG A 21 3.244 0.404 -8.429 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.286 -1.156 -9.985 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.588 -0.328 -11.364 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.016 1.624 -9.781 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.067 0.241 -10.010 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.029 2.143 -11.838 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.099 0.469 -12.352 1.00 0.00 H new ATOM 0 HE ARG A 21 3.337 1.392 -12.041 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.143 1.394 -14.251 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.152 1.616 -15.697 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.088 1.672 -13.889 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.840 1.774 -15.484 1.00 0.00 H new ATOM 321 N ALA A 22 1.839 1.922 -11.004 1.00 0.00 N ATOM 322 CA ALA A 22 1.462 3.218 -11.543 1.00 0.00 C ATOM 323 C ALA A 22 0.286 3.778 -10.740 1.00 0.00 C ATOM 324 O ALA A 22 0.058 4.986 -10.726 1.00 0.00 O ATOM 325 CB ALA A 22 1.137 3.077 -13.032 1.00 0.00 C ATOM 0 H ALA A 22 1.498 1.122 -11.537 1.00 0.00 H new ATOM 0 HA ALA A 22 2.287 3.925 -11.455 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.854 4.049 -13.436 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.014 2.705 -13.562 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.311 2.377 -13.159 1.00 0.00 H new ATOM 331 N LEU A 23 -0.430 2.872 -10.090 1.00 0.00 N ATOM 332 CA LEU A 23 -1.576 3.260 -9.286 1.00 0.00 C ATOM 333 C LEU A 23 -2.726 3.668 -10.209 1.00 0.00 C ATOM 334 O LEU A 23 -3.786 3.044 -10.198 1.00 0.00 O ATOM 335 CB LEU A 23 -1.182 4.343 -8.278 1.00 0.00 C ATOM 336 CG LEU A 23 0.126 4.108 -7.520 1.00 0.00 C ATOM 337 CD1 LEU A 23 0.952 5.395 -7.442 1.00 0.00 C ATOM 338 CD2 LEU A 23 -0.142 3.516 -6.135 1.00 0.00 C ATOM 0 H LEU A 23 -0.238 1.870 -10.104 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.927 2.417 -8.691 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.107 5.294 -8.806 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.987 4.445 -7.551 1.00 0.00 H new ATOM 0 HG LEU A 23 0.716 3.378 -8.074 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.877 5.201 -6.898 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.188 5.737 -8.450 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.380 6.164 -6.922 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.804 3.359 -5.617 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.761 4.204 -5.559 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.661 2.563 -6.241 1.00 0.00 H new