USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 181 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 9 LYS NZ :NH3+ 164:sc= -0.0649 (180deg=-0.533) USER MOD Single : A 12 HIS : no HD1:sc= -11.5! C(o=-12!,f=-22!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -10.039 2.049 2.056 1.00 0.00 N ATOM 69 CA ARG A 5 -10.145 2.805 3.289 1.00 0.00 C ATOM 70 C ARG A 5 -10.773 1.945 4.389 1.00 0.00 C ATOM 71 O ARG A 5 -11.242 2.468 5.399 1.00 0.00 O ATOM 72 CB ARG A 5 -10.991 4.066 3.093 1.00 0.00 C ATOM 73 CG ARG A 5 -12.209 3.776 2.212 1.00 0.00 C ATOM 74 CD ARG A 5 -13.506 4.121 2.945 1.00 0.00 C ATOM 75 NE ARG A 5 -14.637 4.144 1.987 1.00 0.00 N ATOM 76 CZ ARG A 5 -14.833 5.109 1.080 1.00 0.00 C ATOM 77 NH1 ARG A 5 -13.977 6.137 0.999 1.00 0.00 N ATOM 78 NH2 ARG A 5 -15.884 5.047 0.251 1.00 0.00 N ATOM 0 HA ARG A 5 -9.137 3.099 3.583 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -11.319 4.442 4.062 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.385 4.848 2.636 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.142 4.354 1.290 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.216 2.724 1.928 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.697 3.388 3.729 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.411 5.091 3.432 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.308 3.376 2.021 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.176 6.184 1.629 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.127 6.872 0.308 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -16.535 4.264 0.311 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.033 5.783 -0.440 1.00 0.00 H new ATOM 89 N LEU A 6 -10.761 0.641 4.154 1.00 0.00 N ATOM 90 CA LEU A 6 -11.324 -0.297 5.111 1.00 0.00 C ATOM 91 C LEU A 6 -10.361 -0.458 6.289 1.00 0.00 C ATOM 92 O LEU A 6 -10.765 -0.868 7.374 1.00 0.00 O ATOM 93 CB LEU A 6 -11.680 -1.615 4.423 1.00 0.00 C ATOM 94 CG LEU A 6 -12.710 -1.527 3.296 1.00 0.00 C ATOM 95 CD1 LEU A 6 -12.395 -2.530 2.185 1.00 0.00 C ATOM 96 CD2 LEU A 6 -14.132 -1.700 3.836 1.00 0.00 C ATOM 0 H LEU A 6 -10.370 0.212 3.315 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.260 0.088 5.515 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.766 -2.050 4.019 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -12.055 -2.306 5.178 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.650 -0.531 2.858 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -13.143 -2.446 1.396 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.408 -2.319 1.773 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -12.409 -3.541 2.593 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -14.844 -1.633 3.014 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -14.223 -2.674 4.316 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -14.343 -0.916 4.563 1.00 0.00 H new ATOM 107 N GLY A 7 -9.104 -0.123 6.032 1.00 0.00 N ATOM 108 CA GLY A 7 -8.079 -0.226 7.057 1.00 0.00 C ATOM 109 C GLY A 7 -6.688 0.014 6.467 1.00 0.00 C ATOM 110 O GLY A 7 -6.004 0.964 6.847 1.00 0.00 O ATOM 0 H GLY A 7 -8.773 0.219 5.130 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.274 0.501 7.846 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.117 -1.213 7.517 1.00 0.00 H new ATOM 114 N ARG A 8 -6.310 -0.863 5.548 1.00 0.00 N ATOM 115 CA ARG A 8 -5.013 -0.759 4.902 1.00 0.00 C ATOM 116 C ARG A 8 -5.115 0.110 3.646 1.00 0.00 C ATOM 117 O ARG A 8 -5.324 -0.403 2.549 1.00 0.00 O ATOM 118 CB ARG A 8 -4.476 -2.139 4.519 1.00 0.00 C ATOM 119 CG ARG A 8 -3.479 -2.648 5.561 1.00 0.00 C ATOM 120 CD ARG A 8 -4.118 -3.711 6.457 1.00 0.00 C ATOM 121 NE ARG A 8 -4.682 -4.801 5.629 1.00 0.00 N ATOM 122 CZ ARG A 8 -5.626 -5.654 6.050 1.00 0.00 C ATOM 123 NH1 ARG A 8 -6.118 -5.548 7.291 1.00 0.00 N ATOM 124 NH2 ARG A 8 -6.078 -6.611 5.229 1.00 0.00 N ATOM 0 H ARG A 8 -6.880 -1.649 5.236 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.324 -0.299 5.611 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.303 -2.843 4.428 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.993 -2.087 3.543 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.606 -3.066 5.060 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.128 -1.816 6.171 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.374 -4.114 7.144 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.903 -3.262 7.065 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.330 -4.910 4.678 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.774 -4.818 7.915 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.837 -6.197 7.612 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.704 -6.690 4.283 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.796 -7.260 5.549 1.00 0.00 H new ATOM 135 N LYS A 9 -4.960 1.409 3.851 1.00 0.00 N ATOM 136 CA LYS A 9 -5.031 2.353 2.748 1.00 0.00 C ATOM 137 C LYS A 9 -3.807 3.271 2.788 1.00 0.00 C ATOM 138 O LYS A 9 -3.194 3.538 1.755 1.00 0.00 O ATOM 139 CB LYS A 9 -6.364 3.104 2.771 1.00 0.00 C ATOM 140 CG LYS A 9 -6.385 4.215 1.719 1.00 0.00 C ATOM 141 CD LYS A 9 -7.629 5.094 1.874 1.00 0.00 C ATOM 142 CE LYS A 9 -7.421 6.146 2.964 1.00 0.00 C ATOM 143 NZ LYS A 9 -8.312 5.881 4.116 1.00 0.00 N ATOM 0 H LYS A 9 -4.786 1.830 4.763 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.004 1.827 1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.181 2.407 2.586 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.528 3.532 3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.488 4.828 1.814 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.367 3.776 0.721 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.853 5.585 0.927 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.490 4.473 2.122 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.381 6.139 3.291 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.622 7.139 2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.981 6.420 4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.282 6.172 3.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.300 4.865 4.338 1.00 0.00 H new ATOM 153 N ILE A 10 -3.489 3.728 3.990 1.00 0.00 N ATOM 154 CA ILE A 10 -2.350 4.610 4.178 1.00 0.00 C ATOM 155 C ILE A 10 -1.151 4.058 3.403 1.00 0.00 C ATOM 156 O ILE A 10 -0.528 4.776 2.622 1.00 0.00 O ATOM 157 CB ILE A 10 -2.074 4.820 5.668 1.00 0.00 C ATOM 158 CG1 ILE A 10 -3.322 5.339 6.389 1.00 0.00 C ATOM 159 CG2 ILE A 10 -0.868 5.737 5.879 1.00 0.00 C ATOM 160 CD1 ILE A 10 -3.206 5.137 7.900 1.00 0.00 C ATOM 0 H ILE A 10 -4.000 3.504 4.844 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.564 5.600 3.775 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.825 3.855 6.108 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.459 6.398 6.170 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.204 4.819 6.016 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.694 5.869 6.947 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.014 5.290 5.420 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.063 6.706 5.420 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.105 5.514 8.388 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.093 4.075 8.118 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.337 5.678 8.274 1.00 0.00 H new ATOM 171 N ALA A 11 -0.862 2.788 3.648 1.00 0.00 N ATOM 172 CA ALA A 11 0.250 2.132 2.983 1.00 0.00 C ATOM 173 C ALA A 11 0.121 0.617 3.154 1.00 0.00 C ATOM 174 O ALA A 11 -0.792 0.142 3.828 1.00 0.00 O ATOM 175 CB ALA A 11 1.569 2.673 3.541 1.00 0.00 C ATOM 0 H ALA A 11 -1.379 2.196 4.298 1.00 0.00 H new ATOM 0 HA ALA A 11 0.237 2.344 1.914 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.404 2.181 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.624 3.748 3.367 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.619 2.476 4.612 1.00 0.00 H new ATOM 181 N HIS A 12 1.048 -0.097 2.533 1.00 0.00 N ATOM 182 CA HIS A 12 1.049 -1.549 2.610 1.00 0.00 C ATOM 183 C HIS A 12 2.489 -2.063 2.561 1.00 0.00 C ATOM 184 O HIS A 12 2.857 -2.962 3.318 1.00 0.00 O ATOM 185 CB HIS A 12 0.167 -2.150 1.515 1.00 0.00 C ATOM 186 CG HIS A 12 0.914 -2.515 0.255 1.00 0.00 C ATOM 187 ND1 HIS A 12 2.295 -2.502 0.173 1.00 0.00 N ATOM 188 CD2 HIS A 12 0.459 -2.906 -0.970 1.00 0.00 C ATOM 189 CE1 HIS A 12 2.645 -2.867 -1.053 1.00 0.00 C ATOM 190 NE2 HIS A 12 1.505 -3.117 -1.759 1.00 0.00 N ATOM 0 H HIS A 12 1.803 0.302 1.975 1.00 0.00 H new ATOM 0 HA HIS A 12 0.618 -1.868 3.559 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.322 -3.042 1.906 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.620 -1.438 1.265 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.577 -3.024 -1.250 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.655 -2.951 -1.427 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.463 -3.417 -2.733 1.00 0.00 H new ATOM 197 N GLY A 13 3.264 -1.473 1.664 1.00 0.00 N ATOM 198 CA GLY A 13 4.656 -1.862 1.507 1.00 0.00 C ATOM 199 C GLY A 13 5.534 -1.198 2.570 1.00 0.00 C ATOM 200 O GLY A 13 6.670 -1.615 2.791 1.00 0.00 O ATOM 0 H GLY A 13 2.956 -0.729 1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.745 -2.946 1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.006 -1.581 0.514 1.00 0.00 H new ATOM 204 N VAL A 14 4.973 -0.176 3.200 1.00 0.00 N ATOM 205 CA VAL A 14 5.691 0.548 4.235 1.00 0.00 C ATOM 206 C VAL A 14 5.904 -0.370 5.440 1.00 0.00 C ATOM 207 O VAL A 14 6.926 -0.281 6.121 1.00 0.00 O ATOM 208 CB VAL A 14 4.943 1.834 4.589 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.786 1.549 5.549 1.00 0.00 C ATOM 210 CG2 VAL A 14 5.893 2.881 5.171 1.00 0.00 C ATOM 0 H VAL A 14 4.031 0.167 3.014 1.00 0.00 H new ATOM 0 HA VAL A 14 6.676 0.848 3.877 1.00 0.00 H new ATOM 0 HB VAL A 14 4.523 2.240 3.669 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.271 2.480 5.785 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.087 0.856 5.081 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.175 1.107 6.467 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.334 3.785 5.413 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.358 2.488 6.075 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.666 3.118 4.440 1.00 0.00 H new ATOM 220 N LYS A 15 4.922 -1.231 5.669 1.00 0.00 N ATOM 221 CA LYS A 15 4.991 -2.164 6.781 1.00 0.00 C ATOM 222 C LYS A 15 6.215 -3.065 6.612 1.00 0.00 C ATOM 223 O LYS A 15 6.709 -3.637 7.582 1.00 0.00 O ATOM 224 CB LYS A 15 3.674 -2.934 6.915 1.00 0.00 C ATOM 225 CG LYS A 15 2.578 -2.044 7.506 1.00 0.00 C ATOM 226 CD LYS A 15 1.835 -2.765 8.632 1.00 0.00 C ATOM 227 CE LYS A 15 2.800 -3.188 9.742 1.00 0.00 C ATOM 228 NZ LYS A 15 2.105 -3.230 11.047 1.00 0.00 N ATOM 0 H LYS A 15 4.076 -1.302 5.104 1.00 0.00 H new ATOM 0 HA LYS A 15 5.119 -1.627 7.721 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.362 -3.301 5.937 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.822 -3.807 7.551 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.019 -1.123 7.888 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.874 -1.760 6.724 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.067 -2.110 9.043 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.326 -3.643 8.233 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.217 -4.169 9.514 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.635 -2.490 9.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.775 -3.519 11.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.728 -2.287 11.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.323 -3.914 11.002 1.00 0.00 H new ATOM 238 N LYS A 16 6.669 -3.165 5.371 1.00 0.00 N ATOM 239 CA LYS A 16 7.827 -3.987 5.061 1.00 0.00 C ATOM 240 C LYS A 16 9.009 -3.083 4.707 1.00 0.00 C ATOM 241 O LYS A 16 10.138 -3.339 5.125 1.00 0.00 O ATOM 242 CB LYS A 16 7.484 -5.005 3.972 1.00 0.00 C ATOM 243 CG LYS A 16 6.193 -4.620 3.248 1.00 0.00 C ATOM 244 CD LYS A 16 4.995 -4.663 4.198 1.00 0.00 C ATOM 245 CE LYS A 16 3.875 -5.537 3.630 1.00 0.00 C ATOM 246 NZ LYS A 16 4.213 -6.971 3.770 1.00 0.00 N ATOM 0 H LYS A 16 6.256 -2.690 4.568 1.00 0.00 H new ATOM 0 HA LYS A 16 8.123 -4.572 5.932 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.303 -5.066 3.255 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.375 -5.995 4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.292 -3.619 2.828 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.024 -5.300 2.413 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.309 -5.052 5.167 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.623 -3.652 4.365 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.941 -5.325 4.151 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.716 -5.296 2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.442 -7.549 3.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.093 -7.172 3.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.342 -7.201 4.776 1.00 0.00 H new ATOM 256 N TYR A 17 8.711 -2.045 3.940 1.00 0.00 N ATOM 257 CA TYR A 17 9.736 -1.102 3.525 1.00 0.00 C ATOM 258 C TYR A 17 9.983 -0.051 4.608 1.00 0.00 C ATOM 259 O TYR A 17 11.008 -0.084 5.289 1.00 0.00 O ATOM 260 CB TYR A 17 9.189 -0.410 2.274 1.00 0.00 C ATOM 261 CG TYR A 17 9.489 -1.153 0.971 1.00 0.00 C ATOM 262 CD1 TYR A 17 8.779 -2.290 0.646 1.00 0.00 C ATOM 263 CD2 TYR A 17 10.471 -0.684 0.121 1.00 0.00 C ATOM 264 CE1 TYR A 17 9.062 -2.990 -0.581 1.00 0.00 C ATOM 265 CE2 TYR A 17 10.752 -1.384 -1.106 1.00 0.00 C ATOM 266 CZ TYR A 17 10.035 -2.501 -1.396 1.00 0.00 C ATOM 267 OH TYR A 17 10.303 -3.162 -2.556 1.00 0.00 O ATOM 0 H TYR A 17 7.774 -1.836 3.595 1.00 0.00 H new ATOM 0 HA TYR A 17 10.680 -1.616 3.340 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.110 -0.298 2.376 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.610 0.594 2.213 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.011 -2.656 1.311 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.027 0.206 0.376 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.514 -3.882 -0.847 1.00 0.00 H new ATOM 0 HE2 TYR A 17 11.516 -1.029 -1.781 1.00 0.00 H new ATOM 0 HH TYR A 17 11.020 -2.699 -3.038 1.00 0.00 H new ATOM 276 N GLY A 18 9.028 0.859 4.735 1.00 0.00 N ATOM 277 CA GLY A 18 9.131 1.918 5.723 1.00 0.00 C ATOM 278 C GLY A 18 8.829 3.283 5.099 1.00 0.00 C ATOM 279 O GLY A 18 8.105 4.090 5.680 1.00 0.00 O ATOM 0 H GLY A 18 8.179 0.884 4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.436 1.726 6.540 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.133 1.924 6.152 1.00 0.00 H new ATOM 308 N VAL A 21 6.943 6.311 0.349 1.00 0.00 N ATOM 309 CA VAL A 21 6.692 7.687 -0.043 1.00 0.00 C ATOM 310 C VAL A 21 5.550 7.722 -1.061 1.00 0.00 C ATOM 311 O VAL A 21 5.421 6.819 -1.886 1.00 0.00 O ATOM 312 CB VAL A 21 7.981 8.325 -0.567 1.00 0.00 C ATOM 313 CG1 VAL A 21 9.104 7.292 -0.663 1.00 0.00 C ATOM 314 CG2 VAL A 21 7.746 9.007 -1.917 1.00 0.00 C ATOM 0 HA VAL A 21 6.379 8.279 0.817 1.00 0.00 H new ATOM 0 HB VAL A 21 8.290 9.090 0.145 1.00 0.00 H new ATOM 0 HG11 VAL A 21 10.008 7.771 -1.038 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.298 6.873 0.324 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.807 6.494 -1.344 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.677 9.452 -2.267 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.401 8.270 -2.642 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.991 9.786 -1.805 1.00 0.00 H new ATOM 324 N LEU A 22 4.752 8.775 -0.969 1.00 0.00 N ATOM 325 CA LEU A 22 3.624 8.940 -1.871 1.00 0.00 C ATOM 326 C LEU A 22 2.685 10.011 -1.317 1.00 0.00 C ATOM 327 O LEU A 22 2.582 11.104 -1.876 1.00 0.00 O ATOM 328 CB LEU A 22 2.942 7.597 -2.127 1.00 0.00 C ATOM 329 CG LEU A 22 3.190 6.966 -3.499 1.00 0.00 C ATOM 330 CD1 LEU A 22 3.266 5.441 -3.398 1.00 0.00 C ATOM 331 CD2 LEU A 22 2.141 7.422 -4.512 1.00 0.00 C ATOM 0 H LEU A 22 4.864 9.523 -0.284 1.00 0.00 H new ATOM 0 HA LEU A 22 3.965 9.289 -2.846 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.271 6.894 -1.362 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.868 7.728 -1.999 1.00 0.00 H new ATOM 0 HG LEU A 22 4.158 7.312 -3.862 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.443 5.019 -4.387 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.083 5.161 -2.733 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.327 5.055 -3.002 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.342 6.958 -5.478 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.150 7.127 -4.167 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.182 8.506 -4.615 1.00 0.00 H new ATOM 342 N ARG A 23 2.022 9.664 -0.224 1.00 0.00 N ATOM 343 CA ARG A 23 1.093 10.582 0.413 1.00 0.00 C ATOM 344 C ARG A 23 1.769 11.289 1.590 1.00 0.00 C ATOM 345 O ARG A 23 1.114 11.996 2.354 1.00 0.00 O ATOM 346 CB ARG A 23 -0.152 9.848 0.915 1.00 0.00 C ATOM 347 CG ARG A 23 -0.880 9.153 -0.237 1.00 0.00 C ATOM 348 CD ARG A 23 -1.749 10.146 -1.015 1.00 0.00 C ATOM 349 NE ARG A 23 -3.109 10.192 -0.433 1.00 0.00 N ATOM 350 CZ ARG A 23 -4.095 10.972 -0.894 1.00 0.00 C ATOM 351 NH1 ARG A 23 -3.880 11.775 -1.943 1.00 0.00 N ATOM 352 NH2 ARG A 23 -5.299 10.948 -0.304 1.00 0.00 N ATOM 0 H ARG A 23 2.110 8.759 0.237 1.00 0.00 H new ATOM 0 HA ARG A 23 0.790 11.317 -0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.134 9.112 1.666 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.824 10.555 1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.153 8.696 -0.909 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.502 8.348 0.154 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.298 11.138 -0.985 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.803 9.852 -2.063 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.307 9.593 0.368 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.964 11.793 -2.392 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.632 12.369 -2.293 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.463 10.336 0.495 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.051 11.542 -0.654 1.00 0.00 H new ATOM 363 N ILE A 24 3.071 11.072 1.699 1.00 0.00 N ATOM 364 CA ILE A 24 3.843 11.679 2.770 1.00 0.00 C ATOM 365 C ILE A 24 5.003 12.476 2.170 1.00 0.00 C ATOM 366 O ILE A 24 5.258 13.610 2.574 1.00 0.00 O ATOM 367 CB ILE A 24 4.285 10.619 3.781 1.00 0.00 C ATOM 368 CG1 ILE A 24 4.743 9.343 3.072 1.00 0.00 C ATOM 369 CG2 ILE A 24 3.180 10.342 4.803 1.00 0.00 C ATOM 370 CD1 ILE A 24 5.824 8.624 3.880 1.00 0.00 C ATOM 0 H ILE A 24 3.611 10.485 1.064 1.00 0.00 H new ATOM 0 HA ILE A 24 3.227 12.383 3.329 1.00 0.00 H new ATOM 0 HB ILE A 24 5.142 11.007 4.331 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.891 8.679 2.926 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.128 9.591 2.083 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.520 9.585 5.510 1.00 0.00 H new ATOM 0 HG22 ILE A 24 2.943 11.260 5.340 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.289 9.983 4.287 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.131 7.721 3.353 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.684 9.282 4.004 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.428 8.356 4.860 1.00 0.00 H new ATOM 381 N ILE A 25 5.675 11.853 1.213 1.00 0.00 N ATOM 382 CA ILE A 25 6.801 12.490 0.553 1.00 0.00 C ATOM 383 C ILE A 25 6.444 12.755 -0.912 1.00 0.00 C ATOM 384 O ILE A 25 6.813 13.790 -1.466 1.00 0.00 O ATOM 385 CB ILE A 25 8.070 11.655 0.734 1.00 0.00 C ATOM 386 CG1 ILE A 25 7.861 10.559 1.781 1.00 0.00 C ATOM 387 CG2 ILE A 25 9.269 12.545 1.065 1.00 0.00 C ATOM 388 CD1 ILE A 25 9.186 9.881 2.136 1.00 0.00 C ATOM 0 H ILE A 25 5.461 10.913 0.879 1.00 0.00 H new ATOM 0 HA ILE A 25 7.014 13.456 1.010 1.00 0.00 H new ATOM 0 HB ILE A 25 8.290 11.158 -0.211 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.416 10.988 2.679 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.159 9.817 1.401 1.00 0.00 H new ATOM 0 HG21 ILE A 25 10.158 11.927 1.189 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.430 13.255 0.253 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.074 13.089 1.989 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.010 9.106 2.882 1.00 0.00 H new ATOM 0 HD12 ILE A 25 9.616 9.432 1.241 1.00 0.00 H new ATOM 0 HD13 ILE A 25 9.877 10.621 2.538 1.00 0.00 H new ATOM 399 N ARG A 26 5.729 11.805 -1.496 1.00 0.00 N ATOM 400 CA ARG A 26 5.319 11.924 -2.884 1.00 0.00 C ATOM 401 C ARG A 26 6.489 12.401 -3.745 1.00 0.00 C ATOM 402 O ARG A 26 6.295 12.822 -4.885 1.00 0.00 O ATOM 403 CB ARG A 26 4.154 12.905 -3.031 1.00 0.00 C ATOM 404 CG ARG A 26 3.675 13.397 -1.663 1.00 0.00 C ATOM 405 CD ARG A 26 2.167 13.657 -1.670 1.00 0.00 C ATOM 406 NE ARG A 26 1.903 15.113 -1.696 1.00 0.00 N ATOM 407 CZ ARG A 26 0.679 15.655 -1.686 1.00 0.00 C ATOM 408 NH1 ARG A 26 -0.403 14.866 -1.651 1.00 0.00 N ATOM 409 NH2 ARG A 26 0.535 16.987 -1.711 1.00 0.00 N ATOM 0 H ARG A 26 5.423 10.949 -1.033 1.00 0.00 H new ATOM 0 HA ARG A 26 4.995 10.939 -3.219 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.464 13.755 -3.639 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.331 12.421 -3.556 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.916 12.656 -0.901 1.00 0.00 H new ATOM 0 HG3 ARG A 26 4.204 14.312 -1.396 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.712 13.181 -2.539 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.709 13.212 -0.787 1.00 0.00 H new ATOM 0 HE ARG A 26 2.704 15.743 -1.723 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.294 13.852 -1.632 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.336 15.279 -1.643 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.358 17.589 -1.738 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.398 17.399 -1.703 1.00 0.00 H new ATOM 420 N ILE A 27 7.678 12.322 -3.167 1.00 0.00 N ATOM 421 CA ILE A 27 8.880 12.741 -3.867 1.00 0.00 C ATOM 422 C ILE A 27 9.852 11.563 -3.953 1.00 0.00 C ATOM 423 O ILE A 27 10.367 11.255 -5.027 1.00 0.00 O ATOM 424 CB ILE A 27 9.479 13.987 -3.208 1.00 0.00 C ATOM 425 CG1 ILE A 27 8.422 15.080 -3.042 1.00 0.00 C ATOM 426 CG2 ILE A 27 10.700 14.483 -3.984 1.00 0.00 C ATOM 427 CD1 ILE A 27 8.378 15.583 -1.598 1.00 0.00 C ATOM 0 H ILE A 27 7.835 11.974 -2.221 1.00 0.00 H new ATOM 0 HA ILE A 27 8.642 13.034 -4.890 1.00 0.00 H new ATOM 0 HB ILE A 27 9.821 13.716 -2.209 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.643 15.910 -3.714 1.00 0.00 H new ATOM 0 HG13 ILE A 27 7.444 14.692 -3.326 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.107 15.369 -3.495 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.459 13.701 -4.007 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.406 14.734 -5.003 1.00 0.00 H new ATOM 0 HD11 ILE A 27 7.619 16.360 -1.506 1.00 0.00 H new ATOM 0 HD12 ILE A 27 8.133 14.756 -0.932 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.351 15.993 -1.326 1.00 0.00 H new ATOM 438 N ALA A 28 10.075 10.937 -2.806 1.00 0.00 N ATOM 439 CA ALA A 28 10.977 9.800 -2.737 1.00 0.00 C ATOM 440 C ALA A 28 12.415 10.280 -2.943 1.00 0.00 C ATOM 441 O ALA A 28 13.199 9.627 -3.629 1.00 0.00 O ATOM 442 CB ALA A 28 10.560 8.753 -3.773 1.00 0.00 C ATOM 0 H ALA A 28 9.646 11.196 -1.917 1.00 0.00 H new ATOM 0 HA ALA A 28 10.924 9.329 -1.756 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.237 7.900 -3.721 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.542 8.422 -3.566 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.604 9.191 -4.770 1.00 0.00 H new ATOM 448 N GLY A 29 12.715 11.416 -2.331 1.00 0.00 N ATOM 449 CA GLY A 29 14.047 11.993 -2.438 1.00 0.00 C ATOM 450 C GLY A 29 14.814 11.845 -1.123 1.00 0.00 C ATOM 451 O GLY A 29 14.933 12.802 -0.358 1.00 0.00 O ATOM 0 H GLY A 29 12.061 11.952 -1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.597 11.502 -3.241 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.970 13.048 -2.702 1.00 0.00 H new