USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 150 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00663 USER MOD Single : A 8 ASN : amide:sc= -0.0353 X(o=-0.035,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.436 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N TYR A 3 4.598 7.154 0.935 1.00 0.00 N ATOM 19 CA TYR A 3 4.571 7.588 -0.451 1.00 0.00 C ATOM 20 C TYR A 3 3.920 6.530 -1.344 1.00 0.00 C ATOM 21 O TYR A 3 3.357 6.855 -2.388 1.00 0.00 O ATOM 22 CB TYR A 3 6.033 7.762 -0.867 1.00 0.00 C ATOM 23 CG TYR A 3 6.237 7.908 -2.377 1.00 0.00 C ATOM 24 CD1 TYR A 3 5.909 9.092 -3.005 1.00 0.00 C ATOM 25 CD2 TYR A 3 6.749 6.856 -3.109 1.00 0.00 C ATOM 26 CE1 TYR A 3 6.101 9.230 -4.425 1.00 0.00 C ATOM 27 CE2 TYR A 3 6.940 6.994 -4.529 1.00 0.00 C ATOM 28 CZ TYR A 3 6.607 8.173 -5.118 1.00 0.00 C ATOM 29 OH TYR A 3 6.789 8.304 -6.460 1.00 0.00 O ATOM 0 HA TYR A 3 3.995 8.508 -0.554 1.00 0.00 H new ATOM 0 HB2 TYR A 3 6.440 8.642 -0.369 1.00 0.00 H new ATOM 0 HB3 TYR A 3 6.605 6.904 -0.515 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.508 9.915 -2.431 1.00 0.00 H new ATOM 0 HD2 TYR A 3 7.006 5.930 -2.617 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.849 10.151 -4.929 1.00 0.00 H new ATOM 0 HE2 TYR A 3 7.339 6.179 -5.114 1.00 0.00 H new ATOM 0 HH TYR A 3 7.157 7.472 -6.823 1.00 0.00 H new ATOM 39 N THR A 4 4.021 5.285 -0.902 1.00 0.00 N ATOM 40 CA THR A 4 3.450 4.177 -1.648 1.00 0.00 C ATOM 41 C THR A 4 2.131 3.730 -1.012 1.00 0.00 C ATOM 42 O THR A 4 2.007 3.699 0.211 1.00 0.00 O ATOM 43 CB THR A 4 4.497 3.065 -1.719 1.00 0.00 C ATOM 44 OG1 THR A 4 5.628 3.691 -2.318 1.00 0.00 O ATOM 45 CG2 THR A 4 4.115 1.962 -2.709 1.00 0.00 C ATOM 0 H THR A 4 4.490 5.019 -0.036 1.00 0.00 H new ATOM 0 HA THR A 4 3.200 4.473 -2.667 1.00 0.00 H new ATOM 0 HB THR A 4 4.633 2.632 -0.728 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.356 3.041 -2.401 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.892 1.198 -2.720 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.169 1.513 -2.406 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.011 2.389 -3.707 1.00 0.00 H new ATOM 53 N GLY A 5 1.180 3.395 -1.873 1.00 0.00 N ATOM 54 CA GLY A 5 -0.124 2.951 -1.412 1.00 0.00 C ATOM 55 C GLY A 5 -0.826 4.051 -0.611 1.00 0.00 C ATOM 56 O GLY A 5 -0.669 4.134 0.606 1.00 0.00 O ATOM 0 H GLY A 5 1.287 3.422 -2.887 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.739 2.669 -2.266 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.011 2.061 -0.793 1.00 0.00 H new ATOM 60 N LEU A 6 -1.584 4.867 -1.328 1.00 0.00 N ATOM 61 CA LEU A 6 -2.311 5.958 -0.701 1.00 0.00 C ATOM 62 C LEU A 6 -3.594 6.231 -1.489 1.00 0.00 C ATOM 63 O LEU A 6 -3.967 7.384 -1.694 1.00 0.00 O ATOM 64 CB LEU A 6 -1.410 7.185 -0.550 1.00 0.00 C ATOM 65 CG LEU A 6 -1.621 8.019 0.716 1.00 0.00 C ATOM 66 CD1 LEU A 6 -0.465 9.000 0.925 1.00 0.00 C ATOM 67 CD2 LEU A 6 -2.975 8.730 0.684 1.00 0.00 C ATOM 0 H LEU A 6 -1.711 4.795 -2.338 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.610 5.684 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.372 6.854 -0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.560 7.830 -1.416 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.631 7.344 1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.640 9.580 1.831 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.469 8.446 1.023 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.400 9.673 0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.100 9.316 1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.018 9.391 -0.181 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.773 7.990 0.616 1.00 0.00 H new ATOM 79 N PRO A 7 -4.250 5.120 -1.920 1.00 0.00 N ATOM 80 CA PRO A 7 -5.484 5.228 -2.681 1.00 0.00 C ATOM 81 C PRO A 7 -6.655 5.611 -1.775 1.00 0.00 C ATOM 82 O PRO A 7 -7.533 6.373 -2.178 1.00 0.00 O ATOM 83 CB PRO A 7 -5.661 3.869 -3.339 1.00 0.00 C ATOM 84 CG PRO A 7 -4.777 2.910 -2.557 1.00 0.00 C ATOM 85 CD PRO A 7 -3.838 3.738 -1.696 1.00 0.00 C ATOM 0 HA PRO A 7 -5.447 6.017 -3.432 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.704 3.553 -3.308 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.369 3.902 -4.389 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.384 2.252 -1.935 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.210 2.273 -3.236 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.922 3.466 -0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.798 3.584 -1.983 1.00 0.00 H new ATOM 93 N ASN A 8 -6.631 5.066 -0.568 1.00 0.00 N ATOM 94 CA ASN A 8 -7.680 5.341 0.399 1.00 0.00 C ATOM 95 C ASN A 8 -7.242 4.842 1.778 1.00 0.00 C ATOM 96 O ASN A 8 -7.597 5.431 2.797 1.00 0.00 O ATOM 97 CB ASN A 8 -8.976 4.618 0.026 1.00 0.00 C ATOM 98 CG ASN A 8 -10.172 5.219 0.767 1.00 0.00 C ATOM 99 OD1 ASN A 8 -10.830 6.134 0.299 1.00 0.00 O ATOM 100 ND2 ASN A 8 -10.416 4.657 1.946 1.00 0.00 N ATOM 0 H ASN A 8 -5.901 4.435 -0.237 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.856 6.417 0.408 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.138 4.687 -1.050 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.888 3.559 0.268 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -11.193 4.988 2.518 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.826 3.894 2.279 1.00 0.00 H new ATOM 107 N LYS A 9 -6.475 3.761 1.764 1.00 0.00 N ATOM 108 CA LYS A 9 -5.983 3.177 3.000 1.00 0.00 C ATOM 109 C LYS A 9 -4.913 2.133 2.675 1.00 0.00 C ATOM 110 O LYS A 9 -5.032 1.400 1.695 1.00 0.00 O ATOM 111 CB LYS A 9 -7.144 2.629 3.832 1.00 0.00 C ATOM 112 CG LYS A 9 -7.950 1.598 3.037 1.00 0.00 C ATOM 113 CD LYS A 9 -7.610 0.174 3.483 1.00 0.00 C ATOM 114 CE LYS A 9 -8.328 -0.859 2.614 1.00 0.00 C ATOM 115 NZ LYS A 9 -8.042 -2.230 3.094 1.00 0.00 N ATOM 0 H LYS A 9 -6.183 3.275 0.916 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.508 3.938 3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.759 2.171 4.743 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.795 3.448 4.138 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.016 1.781 3.173 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.741 1.709 1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.533 0.018 3.424 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.895 0.038 4.526 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.402 -0.677 2.635 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.008 -0.756 1.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.537 -2.919 2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.018 -2.406 3.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.369 -2.329 4.076 1.00 0.00 H new ATOM 128 N LYS A 10 -3.891 2.098 3.519 1.00 0.00 N ATOM 129 CA LYS A 10 -2.801 1.156 3.334 1.00 0.00 C ATOM 130 C LYS A 10 -3.331 -0.104 2.647 1.00 0.00 C ATOM 131 O LYS A 10 -3.945 -0.953 3.291 1.00 0.00 O ATOM 132 CB LYS A 10 -2.098 0.883 4.665 1.00 0.00 C ATOM 133 CG LYS A 10 -3.064 0.264 5.677 1.00 0.00 C ATOM 134 CD LYS A 10 -2.966 0.968 7.031 1.00 0.00 C ATOM 135 CE LYS A 10 -3.918 0.337 8.049 1.00 0.00 C ATOM 136 NZ LYS A 10 -3.821 1.035 9.351 1.00 0.00 N ATOM 0 H LYS A 10 -3.796 2.707 4.332 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.039 1.578 2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.254 0.212 4.504 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.694 1.813 5.064 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.084 0.333 5.300 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.840 -0.796 5.797 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.942 0.911 7.401 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.203 2.025 6.913 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.942 0.387 7.678 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.676 -0.718 8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.473 0.594 10.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.848 0.965 9.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.074 2.036 9.228 1.00 0.00 H new ATOM 149 N PRO A 11 -3.069 -0.186 1.316 1.00 0.00 N ATOM 150 CA PRO A 11 -3.513 -1.329 0.535 1.00 0.00 C ATOM 151 C PRO A 11 -2.645 -2.557 0.817 1.00 0.00 C ATOM 152 O PRO A 11 -3.107 -3.519 1.429 1.00 0.00 O ATOM 153 CB PRO A 11 -3.438 -0.869 -0.912 1.00 0.00 C ATOM 154 CG PRO A 11 -2.521 0.342 -0.918 1.00 0.00 C ATOM 155 CD PRO A 11 -2.344 0.801 0.521 1.00 0.00 C ATOM 0 HA PRO A 11 -4.526 -1.643 0.788 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.046 -1.659 -1.553 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.427 -0.612 -1.292 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.557 0.088 -1.359 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.948 1.141 -1.524 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.291 0.837 0.799 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.747 1.803 0.670 1.00 0.00 H new ATOM 163 N ASN A 12 -1.405 -2.484 0.359 1.00 0.00 N ATOM 164 CA ASN A 12 -0.469 -3.578 0.555 1.00 0.00 C ATOM 165 C ASN A 12 0.570 -3.174 1.604 1.00 0.00 C ATOM 166 O ASN A 12 0.946 -3.979 2.453 1.00 0.00 O ATOM 167 CB ASN A 12 0.273 -3.907 -0.743 1.00 0.00 C ATOM 168 CG ASN A 12 1.161 -5.140 -0.568 1.00 0.00 C ATOM 169 OD1 ASN A 12 0.732 -6.272 -0.716 1.00 0.00 O ATOM 170 ND2 ASN A 12 2.421 -4.859 -0.246 1.00 0.00 N ATOM 0 H ASN A 12 -1.026 -1.684 -0.148 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.035 -4.452 0.879 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.446 -4.083 -1.543 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.883 -3.055 -1.044 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.093 -5.614 -0.108 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.715 -3.888 -0.137 1.00 0.00 H new ATOM 177 N VAL A 13 1.003 -1.925 1.510 1.00 0.00 N ATOM 178 CA VAL A 13 1.990 -1.404 2.440 1.00 0.00 C ATOM 179 C VAL A 13 1.493 -1.610 3.872 1.00 0.00 C ATOM 180 O VAL A 13 0.318 -1.900 4.090 1.00 0.00 O ATOM 181 CB VAL A 13 2.291 0.062 2.117 1.00 0.00 C ATOM 182 CG1 VAL A 13 2.573 0.247 0.625 1.00 0.00 C ATOM 183 CG2 VAL A 13 1.149 0.970 2.577 1.00 0.00 C ATOM 0 H VAL A 13 0.688 -1.259 0.804 1.00 0.00 H new ATOM 0 HA VAL A 13 2.931 -1.945 2.341 1.00 0.00 H new ATOM 0 HB VAL A 13 3.188 0.349 2.665 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.784 1.297 0.422 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.434 -0.358 0.340 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.703 -0.066 0.049 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.388 2.006 2.336 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.228 0.682 2.069 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.016 0.870 3.654 1.00 0.00 H new ATOM 193 N PRO A 14 2.438 -1.448 4.837 1.00 0.00 N ATOM 194 CA PRO A 14 2.109 -1.614 6.242 1.00 0.00 C ATOM 195 C PRO A 14 1.320 -0.412 6.766 1.00 0.00 C ATOM 196 O PRO A 14 0.205 -0.565 7.263 1.00 0.00 O ATOM 197 CB PRO A 14 3.447 -1.796 6.941 1.00 0.00 C ATOM 198 CG PRO A 14 4.496 -1.264 5.978 1.00 0.00 C ATOM 199 CD PRO A 14 3.840 -1.106 4.616 1.00 0.00 C ATOM 0 HA PRO A 14 1.460 -2.471 6.423 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.472 -1.252 7.885 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.627 -2.846 7.173 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.885 -0.308 6.328 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.341 -1.949 5.917 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.945 -0.088 4.242 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.297 -1.765 3.878 1.00 0.00 H new ATOM 207 N THR A 15 1.929 0.758 6.636 1.00 0.00 N ATOM 208 CA THR A 15 1.298 1.985 7.089 1.00 0.00 C ATOM 209 C THR A 15 1.663 3.147 6.164 1.00 0.00 C ATOM 210 O THR A 15 2.562 3.929 6.469 1.00 0.00 O ATOM 211 CB THR A 15 1.705 2.216 8.546 1.00 0.00 C ATOM 212 OG1 THR A 15 1.275 1.037 9.218 1.00 0.00 O ATOM 213 CG2 THR A 15 0.902 3.338 9.208 1.00 0.00 C ATOM 0 H THR A 15 2.853 0.881 6.223 1.00 0.00 H new ATOM 0 HA THR A 15 0.211 1.909 7.048 1.00 0.00 H new ATOM 0 HB THR A 15 2.767 2.455 8.592 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.501 1.102 10.169 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.230 3.460 10.240 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.061 4.269 8.664 1.00 0.00 H new ATOM 0 HG23 THR A 15 -0.158 3.085 9.192 1.00 0.00 H new ATOM 221 N ILE A 16 0.948 3.223 5.051 1.00 0.00 N ATOM 222 CA ILE A 16 1.186 4.276 4.078 1.00 0.00 C ATOM 223 C ILE A 16 2.674 4.313 3.728 1.00 0.00 C ATOM 224 O ILE A 16 3.175 5.322 3.234 1.00 0.00 O ATOM 225 CB ILE A 16 0.642 5.611 4.591 1.00 0.00 C ATOM 226 CG1 ILE A 16 -0.661 5.410 5.368 1.00 0.00 C ATOM 227 CG2 ILE A 16 0.477 6.611 3.445 1.00 0.00 C ATOM 228 CD1 ILE A 16 -1.820 5.090 4.422 1.00 0.00 C ATOM 0 H ILE A 16 0.203 2.572 4.801 1.00 0.00 H new ATOM 0 HA ILE A 16 0.645 4.071 3.154 1.00 0.00 H new ATOM 0 HB ILE A 16 1.369 6.033 5.285 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.539 4.599 6.086 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.891 6.310 5.939 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.089 7.552 3.836 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.444 6.786 2.972 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.219 6.209 2.709 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.734 4.952 5.000 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.955 5.913 3.721 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.598 4.176 3.871 1.00 0.00 H new ATOM 240 N ARG A 17 3.341 3.201 3.997 1.00 0.00 N ATOM 241 CA ARG A 17 4.763 3.093 3.716 1.00 0.00 C ATOM 242 C ARG A 17 5.555 4.037 4.621 1.00 0.00 C ATOM 243 O ARG A 17 6.583 4.576 4.213 1.00 0.00 O ATOM 244 CB ARG A 17 5.062 3.428 2.253 1.00 0.00 C ATOM 245 CG ARG A 17 6.283 2.655 1.752 1.00 0.00 C ATOM 246 CD ARG A 17 7.110 3.503 0.785 1.00 0.00 C ATOM 247 NE ARG A 17 7.895 4.508 1.536 1.00 0.00 N ATOM 248 CZ ARG A 17 8.750 5.383 0.965 1.00 0.00 C ATOM 249 NH1 ARG A 17 8.936 5.384 -0.372 1.00 0.00 N ATOM 250 NH2 ARG A 17 9.399 6.237 1.734 1.00 0.00 N ATOM 0 H ARG A 17 2.923 2.366 4.407 1.00 0.00 H new ATOM 0 HA ARG A 17 5.063 2.063 3.909 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.196 3.186 1.637 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.238 4.499 2.150 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.901 2.356 2.599 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.960 1.741 1.254 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.779 2.864 0.209 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.453 4.001 0.072 1.00 0.00 H new ATOM 0 HE ARG A 17 7.783 4.542 2.549 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.429 4.721 -0.958 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.584 6.048 -0.796 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.251 6.229 2.743 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.049 6.905 1.319 1.00 0.00 H new ATOM 263 N THR A 18 5.048 4.210 5.833 1.00 0.00 N ATOM 264 CA THR A 18 5.696 5.080 6.799 1.00 0.00 C ATOM 265 C THR A 18 6.361 4.253 7.901 1.00 0.00 C ATOM 266 O THR A 18 7.408 4.633 8.422 1.00 0.00 O ATOM 267 CB THR A 18 4.650 6.064 7.325 1.00 0.00 C ATOM 268 OG1 THR A 18 5.409 7.210 7.701 1.00 0.00 O ATOM 269 CG2 THR A 18 4.011 5.595 8.634 1.00 0.00 C ATOM 0 H THR A 18 4.195 3.762 6.168 1.00 0.00 H new ATOM 0 HA THR A 18 6.500 5.654 6.337 1.00 0.00 H new ATOM 0 HB THR A 18 3.874 6.205 6.572 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.808 7.900 8.052 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.276 6.329 8.964 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.519 4.635 8.475 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.782 5.486 9.397 1.00 0.00 H new ATOM 277 N ALA A 19 5.724 3.136 8.224 1.00 0.00 N ATOM 278 CA ALA A 19 6.239 2.252 9.255 1.00 0.00 C ATOM 279 C ALA A 19 7.537 1.606 8.764 1.00 0.00 C ATOM 280 O ALA A 19 8.567 1.688 9.431 1.00 0.00 O ATOM 281 CB ALA A 19 5.174 1.216 9.619 1.00 0.00 C ATOM 0 H ALA A 19 4.856 2.824 7.789 1.00 0.00 H new ATOM 0 HA ALA A 19 6.471 2.813 10.161 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.561 0.553 10.393 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.283 1.724 9.989 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.918 0.632 8.735 1.00 0.00 H new ATOM 287 N LYS A 20 7.444 0.977 7.601 1.00 0.00 N ATOM 288 CA LYS A 20 8.597 0.318 7.013 1.00 0.00 C ATOM 289 C LYS A 20 8.770 0.793 5.568 1.00 0.00 C ATOM 290 O LYS A 20 8.024 0.379 4.682 1.00 0.00 O ATOM 291 CB LYS A 20 8.473 -1.201 7.150 1.00 0.00 C ATOM 292 CG LYS A 20 9.792 -1.893 6.796 1.00 0.00 C ATOM 293 CD LYS A 20 9.688 -2.617 5.452 1.00 0.00 C ATOM 294 CE LYS A 20 11.016 -3.277 5.080 1.00 0.00 C ATOM 295 NZ LYS A 20 10.905 -3.965 3.774 1.00 0.00 N ATOM 0 H LYS A 20 6.588 0.910 7.051 1.00 0.00 H new ATOM 0 HA LYS A 20 9.506 0.591 7.549 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.187 -1.456 8.171 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.680 -1.565 6.497 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.594 -1.156 6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.054 -2.606 7.578 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.904 -3.373 5.502 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.400 -1.909 4.675 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.803 -2.524 5.035 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.302 -3.992 5.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.816 -4.408 3.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 10.168 -4.697 3.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.653 -3.274 3.038 1.00 0.00 H new