USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -11.4! C(o=-11!,f=-22!) USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0152) USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= -0.633! (180deg=-0.993!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -8.608 4.121 6.041 1.00 0.00 N ATOM 69 CA ARG A 5 -7.283 4.626 6.356 1.00 0.00 C ATOM 70 C ARG A 5 -6.647 3.792 7.470 1.00 0.00 C ATOM 71 O ARG A 5 -5.434 3.592 7.486 1.00 0.00 O ATOM 72 CB ARG A 5 -7.342 6.091 6.796 1.00 0.00 C ATOM 73 CG ARG A 5 -6.603 6.991 5.802 1.00 0.00 C ATOM 74 CD ARG A 5 -7.242 8.381 5.744 1.00 0.00 C ATOM 75 NE ARG A 5 -8.096 8.495 4.542 1.00 0.00 N ATOM 76 CZ ARG A 5 -7.631 8.748 3.311 1.00 0.00 C ATOM 77 NH1 ARG A 5 -6.317 8.916 3.113 1.00 0.00 N ATOM 78 NH2 ARG A 5 -8.481 8.836 2.279 1.00 0.00 N ATOM 0 HA ARG A 5 -6.678 4.553 5.452 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.381 6.409 6.877 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.899 6.195 7.786 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.556 7.079 6.094 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.620 6.537 4.811 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -7.837 8.555 6.641 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -6.466 9.146 5.723 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.102 8.373 4.657 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.670 8.851 3.899 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -5.963 9.109 2.176 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.482 8.710 2.430 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.127 9.029 1.342 1.00 0.00 H new ATOM 89 N LEU A 6 -7.496 3.326 8.375 1.00 0.00 N ATOM 90 CA LEU A 6 -7.034 2.518 9.489 1.00 0.00 C ATOM 91 C LEU A 6 -6.702 1.110 8.989 1.00 0.00 C ATOM 92 O LEU A 6 -5.597 0.615 9.202 1.00 0.00 O ATOM 93 CB LEU A 6 -8.055 2.541 10.629 1.00 0.00 C ATOM 94 CG LEU A 6 -8.270 3.896 11.307 1.00 0.00 C ATOM 95 CD1 LEU A 6 -9.675 3.989 11.907 1.00 0.00 C ATOM 96 CD2 LEU A 6 -7.183 4.166 12.349 1.00 0.00 C ATOM 0 H LEU A 6 -8.502 3.493 8.358 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.117 2.934 9.906 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.013 2.195 10.240 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.741 1.823 11.387 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.190 4.675 10.549 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.804 4.961 12.383 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.417 3.871 11.117 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.807 3.201 12.649 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.359 5.135 12.816 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.207 3.387 13.111 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.207 4.169 11.864 1.00 0.00 H new ATOM 107 N GLY A 7 -7.682 0.502 8.335 1.00 0.00 N ATOM 108 CA GLY A 7 -7.509 -0.838 7.803 1.00 0.00 C ATOM 109 C GLY A 7 -6.163 -0.974 7.087 1.00 0.00 C ATOM 110 O GLY A 7 -5.145 -1.253 7.718 1.00 0.00 O ATOM 0 H GLY A 7 -8.599 0.914 8.162 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.569 -1.565 8.613 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.319 -1.065 7.109 1.00 0.00 H new ATOM 114 N ARG A 8 -6.204 -0.772 5.778 1.00 0.00 N ATOM 115 CA ARG A 8 -5.000 -0.868 4.969 1.00 0.00 C ATOM 116 C ARG A 8 -5.145 -0.027 3.699 1.00 0.00 C ATOM 117 O ARG A 8 -5.314 -0.569 2.608 1.00 0.00 O ATOM 118 CB ARG A 8 -4.712 -2.319 4.581 1.00 0.00 C ATOM 119 CG ARG A 8 -5.882 -2.920 3.798 1.00 0.00 C ATOM 120 CD ARG A 8 -6.413 -4.179 4.485 1.00 0.00 C ATOM 121 NE ARG A 8 -7.176 -5.001 3.518 1.00 0.00 N ATOM 122 CZ ARG A 8 -6.615 -5.709 2.530 1.00 0.00 C ATOM 123 NH1 ARG A 8 -5.283 -5.702 2.371 1.00 0.00 N ATOM 124 NH2 ARG A 8 -7.383 -6.426 1.699 1.00 0.00 N ATOM 0 H ARG A 8 -7.051 -0.543 5.258 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.169 -0.491 5.565 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.805 -2.365 3.979 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.529 -2.910 5.479 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.682 -2.184 3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.560 -3.162 2.785 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.584 -4.758 4.892 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.052 -3.903 5.324 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.191 -5.029 3.610 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.697 -5.157 3.003 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.856 -6.242 1.618 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.396 -6.433 1.819 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.955 -6.965 0.946 1.00 0.00 H new ATOM 135 N LYS A 9 -5.074 1.283 3.884 1.00 0.00 N ATOM 136 CA LYS A 9 -5.196 2.204 2.767 1.00 0.00 C ATOM 137 C LYS A 9 -3.996 3.155 2.763 1.00 0.00 C ATOM 138 O LYS A 9 -3.422 3.428 1.711 1.00 0.00 O ATOM 139 CB LYS A 9 -6.547 2.920 2.808 1.00 0.00 C ATOM 140 CG LYS A 9 -6.716 3.842 1.598 1.00 0.00 C ATOM 141 CD LYS A 9 -7.680 3.235 0.576 1.00 0.00 C ATOM 142 CE LYS A 9 -6.919 2.643 -0.610 1.00 0.00 C ATOM 143 NZ LYS A 9 -7.003 1.165 -0.594 1.00 0.00 N ATOM 0 H LYS A 9 -4.934 1.728 4.791 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.177 1.661 1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.352 2.185 2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.627 3.501 3.727 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.091 4.812 1.925 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.747 4.016 1.130 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.279 2.459 1.052 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.371 4.000 0.224 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.332 3.027 -1.543 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.875 2.954 -0.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.481 0.779 -1.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.588 0.803 0.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.000 0.873 -0.653 1.00 0.00 H new ATOM 153 N ILE A 10 -3.655 3.632 3.949 1.00 0.00 N ATOM 154 CA ILE A 10 -2.534 4.545 4.095 1.00 0.00 C ATOM 155 C ILE A 10 -1.335 4.002 3.315 1.00 0.00 C ATOM 156 O ILE A 10 -0.743 4.713 2.506 1.00 0.00 O ATOM 157 CB ILE A 10 -2.241 4.801 5.575 1.00 0.00 C ATOM 158 CG1 ILE A 10 -3.490 5.302 6.303 1.00 0.00 C ATOM 159 CG2 ILE A 10 -1.057 5.756 5.743 1.00 0.00 C ATOM 160 CD1 ILE A 10 -3.344 5.139 7.818 1.00 0.00 C ATOM 0 H ILE A 10 -4.135 3.404 4.820 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.777 5.519 3.669 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.958 3.854 6.036 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.660 6.351 6.061 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.363 4.749 5.957 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.870 5.921 6.804 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.170 5.321 5.282 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.286 6.707 5.263 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.245 5.503 8.312 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.198 4.086 8.058 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.484 5.712 8.164 1.00 0.00 H new ATOM 171 N ALA A 11 -1.012 2.747 3.588 1.00 0.00 N ATOM 172 CA ALA A 11 0.106 2.100 2.922 1.00 0.00 C ATOM 173 C ALA A 11 -0.004 0.586 3.102 1.00 0.00 C ATOM 174 O ALA A 11 -0.925 0.101 3.758 1.00 0.00 O ATOM 175 CB ALA A 11 1.421 2.658 3.472 1.00 0.00 C ATOM 0 H ALA A 11 -1.505 2.160 4.261 1.00 0.00 H new ATOM 0 HA ALA A 11 0.086 2.307 1.852 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.259 2.173 2.972 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.464 3.732 3.292 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.477 2.467 4.544 1.00 0.00 H new ATOM 181 N HIS A 12 0.947 -0.120 2.508 1.00 0.00 N ATOM 182 CA HIS A 12 0.967 -1.570 2.593 1.00 0.00 C ATOM 183 C HIS A 12 2.412 -2.068 2.536 1.00 0.00 C ATOM 184 O HIS A 12 2.795 -2.965 3.285 1.00 0.00 O ATOM 185 CB HIS A 12 0.083 -2.192 1.512 1.00 0.00 C ATOM 186 CG HIS A 12 0.826 -2.565 0.250 1.00 0.00 C ATOM 187 ND1 HIS A 12 2.205 -2.515 0.152 1.00 0.00 N ATOM 188 CD2 HIS A 12 0.367 -2.994 -0.960 1.00 0.00 C ATOM 189 CE1 HIS A 12 2.552 -2.899 -1.069 1.00 0.00 C ATOM 190 NE2 HIS A 12 1.410 -3.194 -1.756 1.00 0.00 N ATOM 0 H HIS A 12 1.710 0.286 1.966 1.00 0.00 H new ATOM 0 HA HIS A 12 0.547 -1.886 3.548 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.395 -3.084 1.917 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.712 -1.491 1.259 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.669 -3.145 -1.226 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.560 -2.966 -1.452 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.365 -3.516 -2.723 1.00 0.00 H new ATOM 197 N GLY A 13 3.179 -1.462 1.641 1.00 0.00 N ATOM 198 CA GLY A 13 4.573 -1.830 1.475 1.00 0.00 C ATOM 199 C GLY A 13 5.449 -1.152 2.530 1.00 0.00 C ATOM 200 O GLY A 13 6.588 -1.563 2.755 1.00 0.00 O ATOM 0 H GLY A 13 2.859 -0.717 1.022 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.678 -2.912 1.551 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.912 -1.546 0.479 1.00 0.00 H new ATOM 204 N VAL A 14 4.885 -0.125 3.149 1.00 0.00 N ATOM 205 CA VAL A 14 5.602 0.614 4.175 1.00 0.00 C ATOM 206 C VAL A 14 5.820 -0.289 5.390 1.00 0.00 C ATOM 207 O VAL A 14 6.840 -0.184 6.069 1.00 0.00 O ATOM 208 CB VAL A 14 4.846 1.901 4.515 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.732 1.631 5.529 1.00 0.00 C ATOM 210 CG2 VAL A 14 5.803 2.980 5.026 1.00 0.00 C ATOM 0 H VAL A 14 3.941 0.213 2.960 1.00 0.00 H new ATOM 0 HA VAL A 14 6.585 0.915 3.813 1.00 0.00 H new ATOM 0 HB VAL A 14 4.383 2.270 3.600 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.211 2.562 5.753 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.027 0.912 5.112 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.164 1.227 6.445 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.241 3.884 5.260 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.307 2.623 5.924 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.544 3.203 4.258 1.00 0.00 H new ATOM 220 N LYS A 15 4.846 -1.155 5.626 1.00 0.00 N ATOM 221 CA LYS A 15 4.920 -2.077 6.746 1.00 0.00 C ATOM 222 C LYS A 15 6.149 -2.974 6.584 1.00 0.00 C ATOM 223 O LYS A 15 6.653 -3.524 7.562 1.00 0.00 O ATOM 224 CB LYS A 15 3.609 -2.852 6.890 1.00 0.00 C ATOM 225 CG LYS A 15 2.563 -2.026 7.642 1.00 0.00 C ATOM 226 CD LYS A 15 1.506 -1.474 6.685 1.00 0.00 C ATOM 227 CE LYS A 15 0.140 -2.109 6.951 1.00 0.00 C ATOM 228 NZ LYS A 15 0.165 -3.552 6.620 1.00 0.00 N ATOM 0 H LYS A 15 4.001 -1.238 5.061 1.00 0.00 H new ATOM 0 HA LYS A 15 5.045 -1.530 7.681 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.228 -3.116 5.903 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.791 -3.786 7.422 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.084 -2.644 8.401 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.051 -1.203 8.164 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.436 -0.392 6.799 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.806 -1.667 5.655 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.132 -1.975 7.998 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.623 -1.607 6.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.787 -3.953 6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.470 -3.677 5.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.830 -4.042 7.252 1.00 0.00 H new ATOM 238 N LYS A 16 6.595 -3.096 5.342 1.00 0.00 N ATOM 239 CA LYS A 16 7.755 -3.916 5.040 1.00 0.00 C ATOM 240 C LYS A 16 8.931 -3.009 4.668 1.00 0.00 C ATOM 241 O LYS A 16 10.063 -3.256 5.084 1.00 0.00 O ATOM 242 CB LYS A 16 7.414 -4.950 3.965 1.00 0.00 C ATOM 243 CG LYS A 16 6.112 -4.588 3.248 1.00 0.00 C ATOM 244 CD LYS A 16 4.924 -4.629 4.212 1.00 0.00 C ATOM 245 CE LYS A 16 3.822 -5.548 3.682 1.00 0.00 C ATOM 246 NZ LYS A 16 3.456 -5.174 2.298 1.00 0.00 N ATOM 0 H LYS A 16 6.173 -2.640 4.533 1.00 0.00 H new ATOM 0 HA LYS A 16 8.056 -4.488 5.917 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.227 -5.009 3.242 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.320 -5.936 4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.197 -3.592 2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.941 -5.282 2.425 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.256 -4.979 5.190 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.528 -3.623 4.351 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.161 -6.584 3.708 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.945 -5.483 4.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.599 -5.690 2.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.276 -4.151 2.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.236 -5.418 1.655 1.00 0.00 H new ATOM 256 N TYR A 17 8.624 -1.982 3.891 1.00 0.00 N ATOM 257 CA TYR A 17 9.642 -1.040 3.460 1.00 0.00 C ATOM 258 C TYR A 17 9.890 0.026 4.530 1.00 0.00 C ATOM 259 O TYR A 17 10.908 -0.009 5.222 1.00 0.00 O ATOM 260 CB TYR A 17 9.086 -0.365 2.204 1.00 0.00 C ATOM 261 CG TYR A 17 9.388 -1.118 0.909 1.00 0.00 C ATOM 262 CD1 TYR A 17 8.982 -2.430 0.761 1.00 0.00 C ATOM 263 CD2 TYR A 17 10.065 -0.487 -0.116 1.00 0.00 C ATOM 264 CE1 TYR A 17 9.266 -3.139 -0.459 1.00 0.00 C ATOM 265 CE2 TYR A 17 10.350 -1.196 -1.336 1.00 0.00 C ATOM 266 CZ TYR A 17 9.935 -2.487 -1.446 1.00 0.00 C ATOM 267 OH TYR A 17 10.203 -3.158 -2.600 1.00 0.00 O ATOM 0 H TYR A 17 7.684 -1.781 3.548 1.00 0.00 H new ATOM 0 HA TYR A 17 10.587 -1.552 3.277 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.006 -0.260 2.308 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.498 0.641 2.132 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.451 -2.924 1.561 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.381 0.539 -0.002 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.955 -4.165 -0.587 1.00 0.00 H new ATOM 0 HE2 TYR A 17 10.880 -0.715 -2.144 1.00 0.00 H new ATOM 0 HH TYR A 17 10.685 -2.568 -3.217 1.00 0.00 H new ATOM 276 N GLY A 18 8.944 0.948 4.633 1.00 0.00 N ATOM 277 CA GLY A 18 9.048 2.022 5.606 1.00 0.00 C ATOM 278 C GLY A 18 9.061 3.387 4.918 1.00 0.00 C ATOM 279 O GLY A 18 8.415 4.326 5.381 1.00 0.00 O ATOM 0 H GLY A 18 8.102 0.973 4.058 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.210 1.970 6.301 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.958 1.898 6.193 1.00 0.00 H new ATOM 308 N VAL A 21 5.931 5.587 2.652 1.00 0.00 N ATOM 309 CA VAL A 21 5.279 6.815 3.072 1.00 0.00 C ATOM 310 C VAL A 21 5.652 7.940 2.102 1.00 0.00 C ATOM 311 O VAL A 21 6.665 7.858 1.410 1.00 0.00 O ATOM 312 CB VAL A 21 5.643 7.133 4.523 1.00 0.00 C ATOM 313 CG1 VAL A 21 6.843 6.303 4.982 1.00 0.00 C ATOM 314 CG2 VAL A 21 5.908 8.629 4.708 1.00 0.00 C ATOM 0 HA VAL A 21 4.195 6.702 3.041 1.00 0.00 H new ATOM 0 HB VAL A 21 4.791 6.864 5.148 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.081 6.549 6.017 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.602 5.243 4.907 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.703 6.525 4.350 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.165 8.827 5.749 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.734 8.934 4.066 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.014 9.193 4.441 1.00 0.00 H new ATOM 324 N LEU A 22 4.814 8.966 2.085 1.00 0.00 N ATOM 325 CA LEU A 22 5.042 10.105 1.213 1.00 0.00 C ATOM 326 C LEU A 22 3.708 10.789 0.914 1.00 0.00 C ATOM 327 O LEU A 22 3.347 11.765 1.569 1.00 0.00 O ATOM 328 CB LEU A 22 5.806 9.675 -0.042 1.00 0.00 C ATOM 329 CG LEU A 22 5.605 10.547 -1.282 1.00 0.00 C ATOM 330 CD1 LEU A 22 5.518 12.028 -0.902 1.00 0.00 C ATOM 331 CD2 LEU A 22 6.699 10.288 -2.319 1.00 0.00 C ATOM 0 H LEU A 22 3.975 9.032 2.662 1.00 0.00 H new ATOM 0 HA LEU A 22 5.675 10.842 1.708 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.870 9.654 0.194 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.514 8.654 -0.289 1.00 0.00 H new ATOM 0 HG LEU A 22 4.655 10.273 -1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.375 12.627 -1.802 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.676 12.181 -0.226 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.441 12.331 -0.407 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.532 10.921 -3.190 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.673 10.517 -1.886 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.673 9.241 -2.621 1.00 0.00 H new ATOM 342 N ARG A 23 3.010 10.250 -0.076 1.00 0.00 N ATOM 343 CA ARG A 23 1.723 10.798 -0.468 1.00 0.00 C ATOM 344 C ARG A 23 0.605 10.187 0.381 1.00 0.00 C ATOM 345 O ARG A 23 -0.575 10.404 0.108 1.00 0.00 O ATOM 346 CB ARG A 23 1.437 10.525 -1.947 1.00 0.00 C ATOM 347 CG ARG A 23 2.521 11.137 -2.835 1.00 0.00 C ATOM 348 CD ARG A 23 1.922 12.147 -3.816 1.00 0.00 C ATOM 349 NE ARG A 23 2.963 13.104 -4.257 1.00 0.00 N ATOM 350 CZ ARG A 23 2.703 14.262 -4.877 1.00 0.00 C ATOM 351 NH1 ARG A 23 1.436 14.615 -5.136 1.00 0.00 N ATOM 352 NH2 ARG A 23 3.711 15.067 -5.241 1.00 0.00 N ATOM 0 H ARG A 23 3.312 9.440 -0.618 1.00 0.00 H new ATOM 0 HA ARG A 23 1.758 11.876 -0.308 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.385 9.450 -2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.465 10.938 -2.216 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.270 11.628 -2.214 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.032 10.348 -3.387 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.507 11.626 -4.679 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.100 12.684 -3.342 1.00 0.00 H new ATOM 0 HE ARG A 23 3.938 12.866 -4.077 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.669 14.001 -4.861 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.239 15.497 -5.608 1.00 0.00 H new ATOM 0 HH21 ARG A 23 4.675 14.797 -5.046 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.514 15.949 -5.713 1.00 0.00 H new ATOM 363 N ILE A 24 1.017 9.438 1.391 1.00 0.00 N ATOM 364 CA ILE A 24 0.067 8.795 2.283 1.00 0.00 C ATOM 365 C ILE A 24 0.322 9.259 3.718 1.00 0.00 C ATOM 366 O ILE A 24 -0.603 9.669 4.418 1.00 0.00 O ATOM 367 CB ILE A 24 0.112 7.276 2.111 1.00 0.00 C ATOM 368 CG1 ILE A 24 1.544 6.795 1.868 1.00 0.00 C ATOM 369 CG2 ILE A 24 -0.839 6.821 1.002 1.00 0.00 C ATOM 370 CD1 ILE A 24 1.755 5.391 2.440 1.00 0.00 C ATOM 0 H ILE A 24 1.997 9.261 1.613 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.951 9.091 2.029 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.231 6.817 3.038 1.00 0.00 H new ATOM 0 HG12 ILE A 24 1.754 6.791 0.798 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.248 7.489 2.328 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.787 5.737 0.901 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.858 7.114 1.254 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -0.550 7.288 0.060 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.781 5.073 2.254 1.00 0.00 H new ATOM 0 HD12 ILE A 24 1.568 5.404 3.514 1.00 0.00 H new ATOM 0 HD13 ILE A 24 1.067 4.695 1.960 1.00 0.00 H new ATOM 381 N ILE A 25 1.585 9.179 4.115 1.00 0.00 N ATOM 382 CA ILE A 25 1.975 9.586 5.453 1.00 0.00 C ATOM 383 C ILE A 25 2.757 10.898 5.375 1.00 0.00 C ATOM 384 O ILE A 25 2.655 11.741 6.267 1.00 0.00 O ATOM 385 CB ILE A 25 2.734 8.458 6.155 1.00 0.00 C ATOM 386 CG1 ILE A 25 2.569 7.136 5.407 1.00 0.00 C ATOM 387 CG2 ILE A 25 2.312 8.344 7.623 1.00 0.00 C ATOM 388 CD1 ILE A 25 3.029 5.956 6.267 1.00 0.00 C ATOM 0 H ILE A 25 2.350 8.838 3.533 1.00 0.00 H new ATOM 0 HA ILE A 25 1.094 9.776 6.066 1.00 0.00 H new ATOM 0 HB ILE A 25 3.796 8.703 6.143 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.524 7.001 5.127 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.146 7.163 4.482 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.866 7.535 8.099 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.525 9.281 8.137 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.244 8.134 7.679 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.900 5.028 5.710 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.081 6.082 6.525 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.434 5.917 7.179 1.00 0.00 H new ATOM 399 N ARG A 26 3.520 11.034 4.300 1.00 0.00 N ATOM 400 CA ARG A 26 4.317 12.229 4.094 1.00 0.00 C ATOM 401 C ARG A 26 5.017 12.631 5.394 1.00 0.00 C ATOM 402 O ARG A 26 5.509 13.752 5.517 1.00 0.00 O ATOM 403 CB ARG A 26 3.452 13.393 3.608 1.00 0.00 C ATOM 404 CG ARG A 26 2.009 12.941 3.367 1.00 0.00 C ATOM 405 CD ARG A 26 1.431 13.600 2.114 1.00 0.00 C ATOM 406 NE ARG A 26 0.734 14.854 2.477 1.00 0.00 N ATOM 407 CZ ARG A 26 -0.174 15.461 1.700 1.00 0.00 C ATOM 408 NH1 ARG A 26 -0.500 14.933 0.512 1.00 0.00 N ATOM 409 NH2 ARG A 26 -0.755 16.597 2.111 1.00 0.00 N ATOM 0 H ARG A 26 3.602 10.335 3.562 1.00 0.00 H new ATOM 0 HA ARG A 26 5.062 12.002 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.467 14.195 4.346 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.868 13.800 2.686 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.977 11.857 3.260 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.395 13.194 4.232 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.230 13.811 1.403 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.738 12.918 1.622 1.00 0.00 H new ATOM 0 HE ARG A 26 0.959 15.283 3.375 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.057 14.069 0.199 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.191 15.395 -0.079 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.506 16.999 3.015 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.446 17.059 1.520 1.00 0.00 H new ATOM 420 N ILE A 27 5.039 11.695 6.331 1.00 0.00 N ATOM 421 CA ILE A 27 5.669 11.938 7.618 1.00 0.00 C ATOM 422 C ILE A 27 6.778 10.908 7.840 1.00 0.00 C ATOM 423 O ILE A 27 7.911 11.266 8.154 1.00 0.00 O ATOM 424 CB ILE A 27 4.621 11.965 8.732 1.00 0.00 C ATOM 425 CG1 ILE A 27 3.494 12.947 8.404 1.00 0.00 C ATOM 426 CG2 ILE A 27 5.267 12.263 10.086 1.00 0.00 C ATOM 427 CD1 ILE A 27 2.126 12.276 8.530 1.00 0.00 C ATOM 0 H ILE A 27 4.631 10.766 6.225 1.00 0.00 H new ATOM 0 HA ILE A 27 6.139 12.921 7.633 1.00 0.00 H new ATOM 0 HB ILE A 27 4.172 10.974 8.801 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.546 13.803 9.077 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.623 13.329 7.391 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.500 12.276 10.860 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.002 11.491 10.316 1.00 0.00 H new ATOM 0 HG23 ILE A 27 5.761 13.234 10.048 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.344 12.997 8.291 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.068 11.435 7.839 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.989 11.917 9.550 1.00 0.00 H new ATOM 438 N ALA A 28 6.410 9.645 7.669 1.00 0.00 N ATOM 439 CA ALA A 28 7.361 8.560 7.848 1.00 0.00 C ATOM 440 C ALA A 28 7.798 8.505 9.312 1.00 0.00 C ATOM 441 O ALA A 28 8.969 8.278 9.606 1.00 0.00 O ATOM 442 CB ALA A 28 8.541 8.752 6.893 1.00 0.00 C ATOM 0 H ALA A 28 5.469 9.350 7.409 1.00 0.00 H new ATOM 0 HA ALA A 28 6.899 7.602 7.607 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.254 7.938 7.027 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.180 8.752 5.864 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.031 9.702 7.106 1.00 0.00 H new ATOM 448 N GLY A 29 6.831 8.716 10.194 1.00 0.00 N ATOM 449 CA GLY A 29 7.101 8.696 11.620 1.00 0.00 C ATOM 450 C GLY A 29 7.676 7.344 12.049 1.00 0.00 C ATOM 451 O GLY A 29 7.634 6.993 13.227 1.00 0.00 O ATOM 0 H GLY A 29 5.859 8.902 9.947 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.803 9.491 11.872 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.182 8.896 12.171 1.00 0.00 H new