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=-21!) USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= -0.0139 (180deg=-0.225) USER MOD Single : A 16 LYS NZ :NH3+ 177:sc= 1.09 (180deg=1.01) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 68 N ARG A 5 -13.737 2.503 5.396 1.00 0.00 N ATOM 69 CA ARG A 5 -12.990 3.338 4.473 1.00 0.00 C ATOM 70 C ARG A 5 -11.813 4.003 5.191 1.00 0.00 C ATOM 71 O ARG A 5 -10.758 4.216 4.597 1.00 0.00 O ATOM 72 CB ARG A 5 -13.881 4.421 3.861 1.00 0.00 C ATOM 73 CG ARG A 5 -13.880 4.333 2.333 1.00 0.00 C ATOM 74 CD ARG A 5 -15.223 4.784 1.757 1.00 0.00 C ATOM 75 NE ARG A 5 -15.186 4.720 0.279 1.00 0.00 N ATOM 76 CZ ARG A 5 -16.005 5.414 -0.523 1.00 0.00 C ATOM 77 NH1 ARG A 5 -16.929 6.228 0.005 1.00 0.00 N ATOM 78 NH2 ARG A 5 -15.901 5.294 -1.854 1.00 0.00 N ATOM 0 HA ARG A 5 -12.618 2.696 3.674 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.899 4.313 4.234 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.530 5.405 4.172 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.080 4.954 1.930 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.674 3.308 2.024 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -16.023 4.149 2.137 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.443 5.801 2.080 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.494 4.110 -0.156 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -17.009 6.320 1.018 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.552 6.756 -0.606 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.198 4.674 -2.257 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.525 5.822 -2.464 1.00 0.00 H new ATOM 89 N LEU A 6 -12.036 4.310 6.461 1.00 0.00 N ATOM 90 CA LEU A 6 -11.008 4.946 7.268 1.00 0.00 C ATOM 91 C LEU A 6 -9.963 3.903 7.671 1.00 0.00 C ATOM 92 O LEU A 6 -8.773 4.082 7.418 1.00 0.00 O ATOM 93 CB LEU A 6 -11.635 5.679 8.457 1.00 0.00 C ATOM 94 CG LEU A 6 -12.538 6.866 8.111 1.00 0.00 C ATOM 95 CD1 LEU A 6 -13.590 7.087 9.199 1.00 0.00 C ATOM 96 CD2 LEU A 6 -11.709 8.125 7.851 1.00 0.00 C ATOM 0 H LEU A 6 -12.913 4.130 6.951 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.490 5.711 6.689 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -12.217 4.961 9.035 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.833 6.034 9.104 1.00 0.00 H new ATOM 0 HG LEU A 6 -13.071 6.635 7.189 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -14.219 7.936 8.930 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -14.207 6.194 9.295 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -13.094 7.289 10.149 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.373 8.954 7.607 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.133 8.372 8.743 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.029 7.947 7.017 1.00 0.00 H new ATOM 107 N GLY A 7 -10.447 2.835 8.289 1.00 0.00 N ATOM 108 CA GLY A 7 -9.571 1.764 8.728 1.00 0.00 C ATOM 109 C GLY A 7 -8.441 1.533 7.724 1.00 0.00 C ATOM 110 O GLY A 7 -7.400 2.187 7.791 1.00 0.00 O ATOM 0 H GLY A 7 -11.435 2.689 8.496 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.151 2.010 9.703 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.146 0.846 8.851 1.00 0.00 H new ATOM 114 N ARG A 8 -8.682 0.600 6.815 1.00 0.00 N ATOM 115 CA ARG A 8 -7.697 0.274 5.797 1.00 0.00 C ATOM 116 C ARG A 8 -8.375 0.112 4.435 1.00 0.00 C ATOM 117 O ARG A 8 -8.626 -1.007 3.990 1.00 0.00 O ATOM 118 CB ARG A 8 -6.952 -1.017 6.143 1.00 0.00 C ATOM 119 CG ARG A 8 -5.855 -1.309 5.118 1.00 0.00 C ATOM 120 CD ARG A 8 -5.671 -2.816 4.929 1.00 0.00 C ATOM 121 NE ARG A 8 -4.385 -3.247 5.523 1.00 0.00 N ATOM 122 CZ ARG A 8 -3.943 -4.513 5.520 1.00 0.00 C ATOM 123 NH1 ARG A 8 -4.679 -5.477 4.956 1.00 0.00 N ATOM 124 NH2 ARG A 8 -2.763 -4.810 6.084 1.00 0.00 N ATOM 0 H ARG A 8 -9.545 0.059 6.762 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.980 1.094 5.756 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.513 -0.932 7.137 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.655 -1.849 6.175 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.111 -0.847 4.164 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.917 -0.862 5.447 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.496 -3.353 5.398 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.692 -3.063 3.868 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.799 -2.537 5.962 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.576 -5.249 4.528 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.343 -6.440 4.954 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.204 -4.074 6.514 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.425 -5.772 6.083 1.00 0.00 H new ATOM 135 N LYS A 9 -8.652 1.247 3.809 1.00 0.00 N ATOM 136 CA LYS A 9 -9.297 1.246 2.508 1.00 0.00 C ATOM 137 C LYS A 9 -8.475 2.094 1.536 1.00 0.00 C ATOM 138 O LYS A 9 -8.267 1.707 0.387 1.00 0.00 O ATOM 139 CB LYS A 9 -10.756 1.691 2.630 1.00 0.00 C ATOM 140 CG LYS A 9 -11.470 1.611 1.280 1.00 0.00 C ATOM 141 CD LYS A 9 -12.576 0.556 1.304 1.00 0.00 C ATOM 142 CE LYS A 9 -12.895 0.061 -0.109 1.00 0.00 C ATOM 143 NZ LYS A 9 -13.660 -1.206 -0.052 1.00 0.00 N ATOM 0 H LYS A 9 -8.441 2.174 4.180 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.331 0.235 2.101 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.272 1.062 3.356 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.798 2.713 3.007 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.896 2.583 1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.750 1.370 0.498 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.268 -0.284 1.926 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.474 0.976 1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.470 0.816 -0.645 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.970 -0.090 -0.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -13.869 -1.529 -1.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.098 -1.929 0.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.551 -1.051 0.461 1.00 0.00 H new ATOM 153 N ILE A 10 -8.029 3.240 2.033 1.00 0.00 N ATOM 154 CA ILE A 10 -7.235 4.149 1.222 1.00 0.00 C ATOM 155 C ILE A 10 -6.153 3.355 0.485 1.00 0.00 C ATOM 156 O ILE A 10 -6.014 3.472 -0.732 1.00 0.00 O ATOM 157 CB ILE A 10 -6.683 5.288 2.081 1.00 0.00 C ATOM 158 CG1 ILE A 10 -7.809 6.015 2.816 1.00 0.00 C ATOM 159 CG2 ILE A 10 -5.835 6.246 1.241 1.00 0.00 C ATOM 160 CD1 ILE A 10 -7.260 6.837 3.985 1.00 0.00 C ATOM 0 H ILE A 10 -8.202 3.559 2.986 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.856 4.624 0.462 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.029 4.858 2.839 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.337 6.670 2.123 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.534 5.290 3.185 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.455 7.047 1.875 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.999 5.702 0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.447 6.673 0.446 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.082 7.344 4.491 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.753 6.176 4.688 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.553 7.577 3.609 1.00 0.00 H new ATOM 171 N ALA A 11 -5.417 2.564 1.253 1.00 0.00 N ATOM 172 CA ALA A 11 -4.354 1.752 0.688 1.00 0.00 C ATOM 173 C ALA A 11 -3.927 0.695 1.709 1.00 0.00 C ATOM 174 O ALA A 11 -4.428 0.675 2.833 1.00 0.00 O ATOM 175 CB ALA A 11 -3.194 2.653 0.262 1.00 0.00 C ATOM 0 H ALA A 11 -5.537 2.469 2.261 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.703 1.228 -0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.396 2.043 -0.162 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.542 3.366 -0.486 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.815 3.193 1.130 1.00 0.00 H new ATOM 181 N HIS A 12 -3.008 -0.158 1.284 1.00 0.00 N ATOM 182 CA HIS A 12 -2.509 -1.214 2.147 1.00 0.00 C ATOM 183 C HIS A 12 -1.038 -1.487 1.827 1.00 0.00 C ATOM 184 O HIS A 12 -0.221 -1.648 2.733 1.00 0.00 O ATOM 185 CB HIS A 12 -3.382 -2.467 2.035 1.00 0.00 C ATOM 186 CG HIS A 12 -2.882 -3.475 1.028 1.00 0.00 C ATOM 187 ND1 HIS A 12 -1.645 -3.374 0.416 1.00 0.00 N ATOM 188 CD2 HIS A 12 -3.465 -4.605 0.534 1.00 0.00 C ATOM 189 CE1 HIS A 12 -1.501 -4.401 -0.408 1.00 0.00 C ATOM 190 NE2 HIS A 12 -2.630 -5.163 -0.333 1.00 0.00 N ATOM 0 H HIS A 12 -2.595 -0.139 0.351 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.566 -0.894 3.187 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.442 -2.945 3.013 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.395 -2.169 1.763 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.441 -4.982 0.803 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.641 -4.600 -1.030 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.804 -6.021 -0.857 1.00 0.00 H new ATOM 197 N GLY A 13 -0.743 -1.529 0.536 1.00 0.00 N ATOM 198 CA GLY A 13 0.613 -1.779 0.086 1.00 0.00 C ATOM 199 C GLY A 13 1.458 -0.504 0.153 1.00 0.00 C ATOM 200 O GLY A 13 2.685 -0.566 0.113 1.00 0.00 O ATOM 0 H GLY A 13 -1.422 -1.394 -0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.068 -2.554 0.704 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.597 -2.155 -0.937 1.00 0.00 H new ATOM 204 N VAL A 14 0.766 0.621 0.253 1.00 0.00 N ATOM 205 CA VAL A 14 1.436 1.908 0.327 1.00 0.00 C ATOM 206 C VAL A 14 2.225 1.993 1.636 1.00 0.00 C ATOM 207 O VAL A 14 3.274 2.632 1.691 1.00 0.00 O ATOM 208 CB VAL A 14 0.416 3.039 0.169 1.00 0.00 C ATOM 209 CG1 VAL A 14 -0.303 3.316 1.491 1.00 0.00 C ATOM 210 CG2 VAL A 14 1.083 4.306 -0.370 1.00 0.00 C ATOM 0 H VAL A 14 -0.252 0.668 0.285 1.00 0.00 H new ATOM 0 HA VAL A 14 2.149 2.015 -0.490 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.331 2.719 -0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.022 4.123 1.352 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.826 2.417 1.816 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.426 3.606 2.248 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.337 5.094 -0.473 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.860 4.630 0.322 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.527 4.097 -1.343 1.00 0.00 H new ATOM 220 N LYS A 15 1.689 1.340 2.656 1.00 0.00 N ATOM 221 CA LYS A 15 2.329 1.334 3.960 1.00 0.00 C ATOM 222 C LYS A 15 3.713 0.690 3.840 1.00 0.00 C ATOM 223 O LYS A 15 4.599 0.964 4.647 1.00 0.00 O ATOM 224 CB LYS A 15 1.428 0.662 4.997 1.00 0.00 C ATOM 225 CG LYS A 15 0.785 1.701 5.919 1.00 0.00 C ATOM 226 CD LYS A 15 -0.554 1.200 6.463 1.00 0.00 C ATOM 227 CE LYS A 15 -1.715 2.027 5.910 1.00 0.00 C ATOM 228 NZ LYS A 15 -1.747 1.953 4.430 1.00 0.00 N ATOM 0 H LYS A 15 0.818 0.811 2.606 1.00 0.00 H new ATOM 0 HA LYS A 15 2.479 2.354 4.315 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.651 0.088 4.492 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.011 -0.043 5.589 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.458 1.923 6.747 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.634 2.632 5.373 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.690 0.152 6.196 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.551 1.253 7.552 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.657 1.661 6.319 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.612 3.065 6.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.703 2.183 4.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.066 2.632 4.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.494 0.991 4.125 1.00 0.00 H new ATOM 238 N LYS A 16 3.852 -0.154 2.828 1.00 0.00 N ATOM 239 CA LYS A 16 5.112 -0.837 2.593 1.00 0.00 C ATOM 240 C LYS A 16 5.787 -0.245 1.354 1.00 0.00 C ATOM 241 O LYS A 16 7.002 -0.059 1.334 1.00 0.00 O ATOM 242 CB LYS A 16 4.892 -2.350 2.509 1.00 0.00 C ATOM 243 CG LYS A 16 3.417 -2.678 2.282 1.00 0.00 C ATOM 244 CD LYS A 16 2.569 -2.257 3.483 1.00 0.00 C ATOM 245 CE LYS A 16 1.755 -3.435 4.022 1.00 0.00 C ATOM 246 NZ LYS A 16 0.590 -2.951 4.794 1.00 0.00 N ATOM 0 H LYS A 16 3.113 -0.380 2.162 1.00 0.00 H new ATOM 0 HA LYS A 16 5.792 -0.681 3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.489 -2.763 1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.236 -2.823 3.429 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.062 -2.169 1.386 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.302 -3.748 2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.215 -1.867 4.270 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.897 -1.449 3.193 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.417 -4.059 3.195 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.384 -4.060 4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.021 -3.762 5.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.920 -2.417 5.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.008 -2.333 4.193 1.00 0.00 H new ATOM 256 N TYR A 17 4.968 0.035 0.352 1.00 0.00 N ATOM 257 CA TYR A 17 5.470 0.603 -0.888 1.00 0.00 C ATOM 258 C TYR A 17 5.679 2.113 -0.754 1.00 0.00 C ATOM 259 O TYR A 17 6.707 2.641 -1.176 1.00 0.00 O ATOM 260 CB TYR A 17 4.390 0.343 -1.940 1.00 0.00 C ATOM 261 CG TYR A 17 4.519 -1.009 -2.644 1.00 0.00 C ATOM 262 CD1 TYR A 17 4.314 -2.178 -1.938 1.00 0.00 C ATOM 263 CD2 TYR A 17 4.844 -1.061 -3.984 1.00 0.00 C ATOM 264 CE1 TYR A 17 4.436 -3.450 -2.601 1.00 0.00 C ATOM 265 CE2 TYR A 17 4.968 -2.333 -4.646 1.00 0.00 C ATOM 266 CZ TYR A 17 4.758 -3.465 -3.923 1.00 0.00 C ATOM 267 OH TYR A 17 4.875 -4.666 -4.548 1.00 0.00 O ATOM 0 H TYR A 17 3.960 -0.121 0.373 1.00 0.00 H new ATOM 0 HA TYR A 17 6.428 0.157 -1.153 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.412 0.401 -1.463 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.427 1.135 -2.688 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.062 -2.138 -0.889 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.005 -0.147 -4.536 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.276 -4.372 -2.061 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.222 -2.387 -5.694 1.00 0.00 H new ATOM 0 HH TYR A 17 5.108 -4.524 -5.489 1.00 0.00 H new ATOM 276 N GLY A 18 4.689 2.767 -0.163 1.00 0.00 N ATOM 277 CA GLY A 18 4.753 4.205 0.032 1.00 0.00 C ATOM 278 C GLY A 18 6.089 4.614 0.657 1.00 0.00 C ATOM 279 O GLY A 18 6.784 5.481 0.127 1.00 0.00 O ATOM 0 H GLY A 18 3.838 2.327 0.187 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.625 4.712 -0.925 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.933 4.525 0.675 1.00 0.00 H new ATOM 308 N VAL A 21 11.488 3.561 2.150 1.00 0.00 N ATOM 309 CA VAL A 21 12.577 4.523 2.111 1.00 0.00 C ATOM 310 C VAL A 21 12.936 4.822 0.655 1.00 0.00 C ATOM 311 O VAL A 21 12.217 4.424 -0.260 1.00 0.00 O ATOM 312 CB VAL A 21 13.764 4.000 2.924 1.00 0.00 C ATOM 313 CG1 VAL A 21 13.346 2.827 3.812 1.00 0.00 C ATOM 314 CG2 VAL A 21 14.926 3.609 2.009 1.00 0.00 C ATOM 0 HA VAL A 21 12.273 5.464 2.570 1.00 0.00 H new ATOM 0 HB VAL A 21 14.106 4.806 3.573 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.208 2.474 4.379 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.567 3.152 4.501 1.00 0.00 H new ATOM 0 HG13 VAL A 21 12.965 2.017 3.190 1.00 0.00 H new ATOM 0 HG21 VAL A 21 15.756 3.241 2.612 1.00 0.00 H new ATOM 0 HG22 VAL A 21 14.601 2.827 1.323 1.00 0.00 H new ATOM 0 HG23 VAL A 21 15.250 4.480 1.440 1.00 0.00 H new ATOM 324 N LEU A 22 14.049 5.521 0.484 1.00 0.00 N ATOM 325 CA LEU A 22 14.511 5.878 -0.847 1.00 0.00 C ATOM 326 C LEU A 22 14.077 7.310 -1.165 1.00 0.00 C ATOM 327 O LEU A 22 14.872 8.242 -1.056 1.00 0.00 O ATOM 328 CB LEU A 22 14.037 4.848 -1.873 1.00 0.00 C ATOM 329 CG LEU A 22 14.884 4.726 -3.142 1.00 0.00 C ATOM 330 CD1 LEU A 22 15.158 3.260 -3.480 1.00 0.00 C ATOM 331 CD2 LEU A 22 14.232 5.472 -4.310 1.00 0.00 C ATOM 0 H LEU A 22 14.644 5.849 1.245 1.00 0.00 H new ATOM 0 HA LEU A 22 15.600 5.858 -0.891 1.00 0.00 H new ATOM 0 HB2 LEU A 22 14.001 3.872 -1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 22 13.016 5.097 -2.164 1.00 0.00 H new ATOM 0 HG LEU A 22 15.848 5.198 -2.956 1.00 0.00 H new ATOM 0 HD11 LEU A 22 15.762 3.202 -4.386 1.00 0.00 H new ATOM 0 HD12 LEU A 22 15.695 2.791 -2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 22 14.213 2.741 -3.640 1.00 0.00 H new ATOM 0 HD21 LEU A 22 14.854 5.370 -5.199 1.00 0.00 H new ATOM 0 HD22 LEU A 22 13.246 5.051 -4.506 1.00 0.00 H new ATOM 0 HD23 LEU A 22 14.132 6.527 -4.057 1.00 0.00 H new ATOM 342 N ARG A 23 12.817 7.439 -1.552 1.00 0.00 N ATOM 343 CA ARG A 23 12.266 8.743 -1.888 1.00 0.00 C ATOM 344 C ARG A 23 11.814 9.469 -0.619 1.00 0.00 C ATOM 345 O ARG A 23 11.100 10.468 -0.695 1.00 0.00 O ATOM 346 CB ARG A 23 11.080 8.609 -2.843 1.00 0.00 C ATOM 347 CG ARG A 23 9.970 7.759 -2.224 1.00 0.00 C ATOM 348 CD ARG A 23 8.595 8.192 -2.739 1.00 0.00 C ATOM 349 NE ARG A 23 7.683 8.438 -1.600 1.00 0.00 N ATOM 350 CZ ARG A 23 6.457 8.964 -1.721 1.00 0.00 C ATOM 351 NH1 ARG A 23 5.988 9.301 -2.930 1.00 0.00 N ATOM 352 NH2 ARG A 23 5.698 9.154 -0.633 1.00 0.00 N ATOM 0 H ARG A 23 12.161 6.663 -1.641 1.00 0.00 H new ATOM 0 HA ARG A 23 13.049 9.319 -2.380 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.692 9.598 -3.087 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.411 8.156 -3.778 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.137 6.708 -2.461 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.001 7.849 -1.138 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.691 9.096 -3.341 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.181 7.420 -3.387 1.00 0.00 H new ATOM 0 HE ARG A 23 8.008 8.192 -0.665 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.565 9.157 -3.759 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.054 9.701 -3.021 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.054 8.898 0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.765 9.555 -0.726 1.00 0.00 H new ATOM 363 N ILE A 24 12.246 8.939 0.515 1.00 0.00 N ATOM 364 CA ILE A 24 11.893 9.524 1.797 1.00 0.00 C ATOM 365 C ILE A 24 13.144 9.615 2.673 1.00 0.00 C ATOM 366 O ILE A 24 13.396 10.646 3.296 1.00 0.00 O ATOM 367 CB ILE A 24 10.745 8.747 2.444 1.00 0.00 C ATOM 368 CG1 ILE A 24 10.865 7.249 2.154 1.00 0.00 C ATOM 369 CG2 ILE A 24 9.390 9.308 2.009 1.00 0.00 C ATOM 370 CD1 ILE A 24 10.223 6.421 3.269 1.00 0.00 C ATOM 0 H ILE A 24 12.838 8.110 0.573 1.00 0.00 H new ATOM 0 HA ILE A 24 11.523 10.540 1.662 1.00 0.00 H new ATOM 0 HB ILE A 24 10.814 8.872 3.525 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.384 7.020 1.203 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.916 6.977 2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 24 8.591 8.738 2.483 1.00 0.00 H new ATOM 0 HG22 ILE A 24 9.316 10.354 2.308 1.00 0.00 H new ATOM 0 HG23 ILE A 24 9.296 9.233 0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.322 5.360 3.038 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.722 6.635 4.214 1.00 0.00 H new ATOM 0 HD13 ILE A 24 9.167 6.677 3.350 1.00 0.00 H new ATOM 381 N ILE A 25 13.895 8.525 2.692 1.00 0.00 N ATOM 382 CA ILE A 25 15.114 8.467 3.481 1.00 0.00 C ATOM 383 C ILE A 25 16.322 8.426 2.542 1.00 0.00 C ATOM 384 O ILE A 25 17.423 8.820 2.925 1.00 0.00 O ATOM 385 CB ILE A 25 15.061 7.299 4.467 1.00 0.00 C ATOM 386 CG1 ILE A 25 13.625 6.802 4.650 1.00 0.00 C ATOM 387 CG2 ILE A 25 15.711 7.676 5.799 1.00 0.00 C ATOM 388 CD1 ILE A 25 13.560 5.692 5.701 1.00 0.00 C ATOM 0 H ILE A 25 13.683 7.673 2.173 1.00 0.00 H new ATOM 0 HA ILE A 25 15.215 9.364 4.092 1.00 0.00 H new ATOM 0 HB ILE A 25 15.638 6.473 4.050 1.00 0.00 H new ATOM 0 HG12 ILE A 25 12.985 7.631 4.951 1.00 0.00 H new ATOM 0 HG13 ILE A 25 13.241 6.431 3.700 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.660 6.828 6.482 1.00 0.00 H new ATOM 0 HG22 ILE A 25 16.754 7.945 5.632 1.00 0.00 H new ATOM 0 HG23 ILE A 25 15.183 8.525 6.234 1.00 0.00 H new ATOM 0 HD11 ILE A 25 12.529 5.356 5.812 1.00 0.00 H new ATOM 0 HD12 ILE A 25 14.182 4.855 5.385 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.922 6.073 6.656 1.00 0.00 H new ATOM 399 N ARG A 26 16.075 7.946 1.333 1.00 0.00 N ATOM 400 CA ARG A 26 17.130 7.849 0.338 1.00 0.00 C ATOM 401 C ARG A 26 18.407 7.288 0.969 1.00 0.00 C ATOM 402 O ARG A 26 19.491 7.422 0.406 1.00 0.00 O ATOM 403 CB ARG A 26 17.432 9.214 -0.281 1.00 0.00 C ATOM 404 CG ARG A 26 16.269 10.184 -0.065 1.00 0.00 C ATOM 405 CD ARG A 26 15.742 10.714 -1.401 1.00 0.00 C ATOM 406 NE ARG A 26 16.138 12.129 -1.576 1.00 0.00 N ATOM 407 CZ ARG A 26 15.765 13.120 -0.755 1.00 0.00 C ATOM 408 NH1 ARG A 26 14.983 12.858 0.300 1.00 0.00 N ATOM 409 NH2 ARG A 26 16.172 14.374 -0.992 1.00 0.00 N ATOM 0 H ARG A 26 15.161 7.620 1.019 1.00 0.00 H new ATOM 0 HA ARG A 26 16.783 7.176 -0.447 1.00 0.00 H new ATOM 0 HB2 ARG A 26 18.340 9.625 0.161 1.00 0.00 H new ATOM 0 HB3 ARG A 26 17.621 9.099 -1.348 1.00 0.00 H new ATOM 0 HG2 ARG A 26 15.466 9.680 0.473 1.00 0.00 H new ATOM 0 HG3 ARG A 26 16.596 11.017 0.557 1.00 0.00 H new ATOM 0 HD2 ARG A 26 16.136 10.113 -2.221 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.656 10.625 -1.434 1.00 0.00 H new ATOM 0 HE ARG A 26 16.732 12.365 -2.371 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.671 11.904 0.479 1.00 0.00 H new ATOM 0 HH12 ARG A 26 14.699 13.613 0.925 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.765 14.574 -1.797 1.00 0.00 H new ATOM 0 HH22 ARG A 26 15.888 15.129 -0.367 1.00 0.00 H new ATOM 420 N ILE A 27 18.233 6.672 2.129 1.00 0.00 N ATOM 421 CA ILE A 27 19.358 6.091 2.842 1.00 0.00 C ATOM 422 C ILE A 27 19.124 4.589 3.015 1.00 0.00 C ATOM 423 O ILE A 27 19.987 3.781 2.678 1.00 0.00 O ATOM 424 CB ILE A 27 19.595 6.830 4.160 1.00 0.00 C ATOM 425 CG1 ILE A 27 19.761 8.335 3.922 1.00 0.00 C ATOM 426 CG2 ILE A 27 20.786 6.237 4.916 1.00 0.00 C ATOM 427 CD1 ILE A 27 18.820 9.139 4.821 1.00 0.00 C ATOM 0 H ILE A 27 17.331 6.563 2.593 1.00 0.00 H new ATOM 0 HA ILE A 27 20.276 6.208 2.266 1.00 0.00 H new ATOM 0 HB ILE A 27 18.715 6.696 4.789 1.00 0.00 H new ATOM 0 HG12 ILE A 27 20.793 8.626 4.117 1.00 0.00 H new ATOM 0 HG13 ILE A 27 19.557 8.566 2.877 1.00 0.00 H new ATOM 0 HG21 ILE A 27 20.932 6.781 5.849 1.00 0.00 H new ATOM 0 HG22 ILE A 27 20.592 5.187 5.135 1.00 0.00 H new ATOM 0 HG23 ILE A 27 21.684 6.320 4.303 1.00 0.00 H new ATOM 0 HD11 ILE A 27 18.958 10.204 4.632 1.00 0.00 H new ATOM 0 HD12 ILE A 27 17.788 8.863 4.606 1.00 0.00 H new ATOM 0 HD13 ILE A 27 19.043 8.924 5.866 1.00 0.00 H new ATOM 438 N ALA A 28 17.955 4.260 3.541 1.00 0.00 N ATOM 439 CA ALA A 28 17.597 2.870 3.762 1.00 0.00 C ATOM 440 C ALA A 28 18.472 2.293 4.878 1.00 0.00 C ATOM 441 O ALA A 28 18.994 1.186 4.753 1.00 0.00 O ATOM 442 CB ALA A 28 17.736 2.092 2.452 1.00 0.00 C ATOM 0 H ALA A 28 17.242 4.933 3.821 1.00 0.00 H new ATOM 0 HA ALA A 28 16.558 2.788 4.081 1.00 0.00 H new ATOM 0 HB1 ALA A 28 17.467 1.049 2.618 1.00 0.00 H new ATOM 0 HB2 ALA A 28 17.073 2.522 1.701 1.00 0.00 H new ATOM 0 HB3 ALA A 28 18.767 2.150 2.102 1.00 0.00 H new ATOM 448 N GLY A 29 18.606 3.071 5.942 1.00 0.00 N ATOM 449 CA GLY A 29 19.410 2.653 7.078 1.00 0.00 C ATOM 450 C GLY A 29 18.539 1.994 8.151 1.00 0.00 C ATOM 451 O GLY A 29 17.574 2.591 8.627 1.00 0.00 O ATOM 0 H GLY A 29 18.171 3.988 6.041 1.00 0.00 H new ATOM 0 HA2 GLY A 29 20.178 1.954 6.747 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.925 3.515 7.501 1.00 0.00 H new