USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 hydrogens (2 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 1 ALA N :NH3+ -119:sc= 0.0739 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00975) USER MOD Single : A 6 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 13 SER OG : rot -45:sc= 1.23 USER MOD Single : A 14 LYS NZ :NH3+ -166:sc= -0.954 (180deg=-1.58) USER MOD Single : A 16 GLN : amide:sc= -0.0144 X(o=-0.014,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.0536 X(o=-0.054,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.388 2.517 -16.869 1.00 0.00 N ATOM 2 CA ALA A 1 -1.155 1.735 -16.594 1.00 0.00 C ATOM 3 C ALA A 1 -1.368 0.765 -15.436 1.00 0.00 C ATOM 4 O ALA A 1 -2.379 0.831 -14.736 1.00 0.00 O ATOM 5 CB ALA A 1 0.006 2.670 -16.290 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.712 2.325 -17.838 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.131 2.243 -16.195 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.185 3.532 -16.767 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.917 1.154 -17.485 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.903 2.084 -16.090 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.182 3.322 -17.146 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.234 3.275 -15.416 1.00 0.00 H new ATOM 13 N LYS A 2 -0.409 -0.133 -15.240 1.00 0.00 N ATOM 14 CA LYS A 2 -0.490 -1.117 -14.166 1.00 0.00 C ATOM 15 C LYS A 2 0.356 -0.684 -12.971 1.00 0.00 C ATOM 16 O LYS A 2 1.214 -1.429 -12.497 1.00 0.00 O ATOM 17 CB LYS A 2 -0.041 -2.491 -14.672 1.00 0.00 C ATOM 18 CG LYS A 2 -1.146 -3.536 -14.655 1.00 0.00 C ATOM 19 CD LYS A 2 -0.938 -4.554 -13.544 1.00 0.00 C ATOM 20 CE LYS A 2 -2.240 -4.872 -12.827 1.00 0.00 C ATOM 21 NZ LYS A 2 -2.924 -6.057 -13.415 1.00 0.00 N ATOM 0 H LYS A 2 0.434 -0.200 -15.811 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.528 -1.187 -13.840 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.336 -2.389 -15.690 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.789 -2.842 -14.059 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.110 -3.045 -14.523 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.178 -4.048 -15.617 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.519 -5.469 -13.962 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.212 -4.169 -12.828 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.038 -5.056 -11.772 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.903 -4.008 -12.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.807 -6.240 -12.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.141 -5.872 -14.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.302 -6.888 -13.343 1.00 0.00 H new ATOM 35 N LYS A 3 0.106 0.529 -12.489 1.00 0.00 N ATOM 36 CA LYS A 3 0.840 1.068 -11.350 1.00 0.00 C ATOM 37 C LYS A 3 0.088 0.840 -10.054 1.00 0.00 C ATOM 38 O LYS A 3 0.085 1.692 -9.165 1.00 0.00 O ATOM 39 CB LYS A 3 1.116 2.560 -11.547 1.00 0.00 C ATOM 40 CG LYS A 3 2.551 2.960 -11.239 1.00 0.00 C ATOM 41 CD LYS A 3 3.279 3.441 -12.484 1.00 0.00 C ATOM 42 CE LYS A 3 4.675 2.845 -12.579 1.00 0.00 C ATOM 43 NZ LYS A 3 5.548 3.292 -11.458 1.00 0.00 N ATOM 0 H LYS A 3 -0.601 1.158 -12.870 1.00 0.00 H new ATOM 0 HA LYS A 3 1.791 0.540 -11.286 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.885 2.831 -12.577 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.443 3.133 -10.909 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.556 3.749 -10.487 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.082 2.109 -10.812 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.705 3.169 -13.370 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.347 4.529 -12.470 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.606 1.757 -12.574 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.128 3.131 -13.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.495 2.877 -11.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.621 4.329 -11.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.138 2.982 -10.554 1.00 0.00 H new ATOM 57 N VAL A 4 -0.493 -0.346 -9.921 1.00 0.00 N ATOM 58 CA VAL A 4 -1.178 -0.707 -8.690 1.00 0.00 C ATOM 59 C VAL A 4 -0.134 -0.825 -7.587 1.00 0.00 C ATOM 60 O VAL A 4 -0.447 -0.948 -6.403 1.00 0.00 O ATOM 61 CB VAL A 4 -1.949 -2.036 -8.824 1.00 0.00 C ATOM 62 CG1 VAL A 4 -1.008 -3.167 -9.209 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.686 -2.361 -7.533 1.00 0.00 C ATOM 0 H VAL A 4 -0.503 -1.066 -10.643 1.00 0.00 H new ATOM 0 HA VAL A 4 -1.911 0.065 -8.456 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.687 -1.925 -9.618 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.572 -4.095 -9.298 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.534 -2.937 -10.163 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.242 -3.280 -8.442 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.224 -3.302 -7.648 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.969 -2.450 -6.717 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.394 -1.564 -7.308 1.00 0.00 H new ATOM 73 N PHE A 5 1.122 -0.763 -8.023 1.00 0.00 N ATOM 74 CA PHE A 5 2.282 -0.832 -7.158 1.00 0.00 C ATOM 75 C PHE A 5 2.156 0.118 -5.979 1.00 0.00 C ATOM 76 O PHE A 5 2.744 -0.098 -4.919 1.00 0.00 O ATOM 77 CB PHE A 5 3.521 -0.496 -7.992 1.00 0.00 C ATOM 78 CG PHE A 5 4.819 -0.687 -7.259 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.322 0.313 -6.444 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.534 -1.867 -7.386 1.00 0.00 C ATOM 81 CE1 PHE A 5 6.516 0.140 -5.768 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.728 -2.046 -6.713 1.00 0.00 C ATOM 83 CZ PHE A 5 7.219 -1.041 -5.903 1.00 0.00 C ATOM 0 H PHE A 5 1.360 -0.661 -9.010 1.00 0.00 H new ATOM 0 HA PHE A 5 2.366 -1.838 -6.746 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.525 -1.119 -8.886 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.452 0.539 -8.326 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.776 1.238 -6.335 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.154 -2.656 -8.018 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.898 0.927 -5.135 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.276 -2.970 -6.820 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.152 -1.178 -5.376 1.00 0.00 H new ATOM 93 N LYS A 6 1.374 1.159 -6.174 1.00 0.00 N ATOM 94 CA LYS A 6 1.142 2.149 -5.133 1.00 0.00 C ATOM 95 C LYS A 6 0.308 1.542 -4.016 1.00 0.00 C ATOM 96 O LYS A 6 0.519 1.835 -2.839 1.00 0.00 O ATOM 97 CB LYS A 6 0.437 3.378 -5.710 1.00 0.00 C ATOM 98 CG LYS A 6 0.450 4.578 -4.778 1.00 0.00 C ATOM 99 CD LYS A 6 -0.326 5.747 -5.364 1.00 0.00 C ATOM 100 CE LYS A 6 0.189 7.078 -4.839 1.00 0.00 C ATOM 101 NZ LYS A 6 0.308 8.094 -5.921 1.00 0.00 N ATOM 0 H LYS A 6 0.883 1.346 -7.049 1.00 0.00 H new ATOM 0 HA LYS A 6 2.104 2.462 -4.728 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.915 3.653 -6.650 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.596 3.119 -5.941 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.018 4.298 -3.817 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.480 4.882 -4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.247 5.729 -6.451 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.383 5.643 -5.119 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.484 7.448 -4.066 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.162 6.931 -4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.662 8.987 -5.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.970 7.753 -6.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.625 8.254 -6.352 1.00 0.00 H new ATOM 115 N ARG A 7 -0.632 0.681 -4.392 1.00 0.00 N ATOM 116 CA ARG A 7 -1.485 0.019 -3.417 1.00 0.00 C ATOM 117 C ARG A 7 -0.642 -0.851 -2.495 1.00 0.00 C ATOM 118 O ARG A 7 -0.938 -0.985 -1.307 1.00 0.00 O ATOM 119 CB ARG A 7 -2.543 -0.835 -4.116 1.00 0.00 C ATOM 120 CG ARG A 7 -3.735 -0.038 -4.620 1.00 0.00 C ATOM 121 CD ARG A 7 -4.898 -0.089 -3.640 1.00 0.00 C ATOM 122 NE ARG A 7 -6.115 -0.605 -4.262 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.360 -1.900 -4.452 1.00 0.00 C ATOM 124 NH1 ARG A 7 -5.477 -2.814 -4.069 1.00 0.00 N ATOM 125 NH2 ARG A 7 -7.493 -2.282 -5.026 1.00 0.00 N ATOM 0 H ARG A 7 -0.820 0.427 -5.362 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.992 0.783 -2.827 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.082 -1.353 -4.957 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.895 -1.600 -3.424 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.439 0.999 -4.780 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.054 -0.431 -5.585 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.630 -0.718 -2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.087 0.911 -3.249 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.819 0.067 -4.569 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.604 -2.526 -3.626 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.671 -3.804 -4.218 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.176 -1.584 -5.321 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.682 -3.274 -5.172 1.00 0.00 H new ATOM 139 N LEU A 8 0.418 -1.434 -3.050 1.00 0.00 N ATOM 140 CA LEU A 8 1.310 -2.281 -2.272 1.00 0.00 C ATOM 141 C LEU A 8 1.958 -1.478 -1.153 1.00 0.00 C ATOM 142 O LEU A 8 2.109 -1.965 -0.033 1.00 0.00 O ATOM 143 CB LEU A 8 2.386 -2.895 -3.172 1.00 0.00 C ATOM 144 CG LEU A 8 2.045 -4.273 -3.743 1.00 0.00 C ATOM 145 CD1 LEU A 8 2.995 -4.631 -4.875 1.00 0.00 C ATOM 146 CD2 LEU A 8 2.095 -5.329 -2.650 1.00 0.00 C ATOM 0 H LEU A 8 0.677 -1.334 -4.032 1.00 0.00 H new ATOM 0 HA LEU A 8 0.723 -3.087 -1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.578 -2.213 -4.000 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.312 -2.974 -2.603 1.00 0.00 H new ATOM 0 HG LEU A 8 1.032 -4.239 -4.143 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.737 -5.614 -5.269 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.911 -3.889 -5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.018 -4.647 -4.500 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.850 -6.303 -3.074 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.097 -5.361 -2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.374 -5.081 -1.871 1.00 0.00 H new ATOM 158 N GLU A 9 2.328 -0.238 -1.459 1.00 0.00 N ATOM 159 CA GLU A 9 2.945 0.632 -0.469 1.00 0.00 C ATOM 160 C GLU A 9 1.931 1.005 0.603 1.00 0.00 C ATOM 161 O GLU A 9 2.272 1.139 1.778 1.00 0.00 O ATOM 162 CB GLU A 9 3.499 1.895 -1.132 1.00 0.00 C ATOM 163 CG GLU A 9 4.726 1.641 -1.993 1.00 0.00 C ATOM 164 CD GLU A 9 5.078 2.828 -2.868 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.190 3.950 -2.331 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.242 2.636 -4.092 1.00 0.00 O ATOM 0 H GLU A 9 2.211 0.183 -2.381 1.00 0.00 H new ATOM 0 HA GLU A 9 3.772 0.095 -0.004 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.720 2.344 -1.748 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.752 2.620 -0.359 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.574 1.404 -1.350 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.550 0.769 -2.623 1.00 0.00 H new ATOM 173 N LYS A 10 0.676 1.156 0.191 1.00 0.00 N ATOM 174 CA LYS A 10 -0.392 1.496 1.119 1.00 0.00 C ATOM 175 C LYS A 10 -0.684 0.314 2.033 1.00 0.00 C ATOM 176 O LYS A 10 -1.030 0.489 3.201 1.00 0.00 O ATOM 177 CB LYS A 10 -1.655 1.904 0.356 1.00 0.00 C ATOM 178 CG LYS A 10 -2.179 3.279 0.741 1.00 0.00 C ATOM 179 CD LYS A 10 -2.163 4.235 -0.442 1.00 0.00 C ATOM 180 CE LYS A 10 -2.402 5.670 -0.001 1.00 0.00 C ATOM 181 NZ LYS A 10 -3.235 6.421 -0.980 1.00 0.00 N ATOM 0 H LYS A 10 0.376 1.048 -0.778 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.071 2.341 1.728 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.444 1.891 -0.713 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.434 1.163 0.537 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.196 3.188 1.122 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.571 3.688 1.548 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.203 4.166 -0.954 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.929 3.941 -1.159 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.894 5.674 0.972 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.444 6.176 0.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.375 7.395 -0.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.755 6.440 -1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.159 5.954 -1.080 1.00 0.00 H new ATOM 195 N LEU A 11 -0.530 -0.892 1.495 1.00 0.00 N ATOM 196 CA LEU A 11 -0.764 -2.102 2.268 1.00 0.00 C ATOM 197 C LEU A 11 0.322 -2.270 3.321 1.00 0.00 C ATOM 198 O LEU A 11 0.073 -2.788 4.409 1.00 0.00 O ATOM 199 CB LEU A 11 -0.805 -3.324 1.349 1.00 0.00 C ATOM 200 CG LEU A 11 -2.124 -3.528 0.602 1.00 0.00 C ATOM 201 CD1 LEU A 11 -1.878 -4.192 -0.744 1.00 0.00 C ATOM 202 CD2 LEU A 11 -3.088 -4.354 1.439 1.00 0.00 C ATOM 0 H LEU A 11 -0.245 -1.055 0.529 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.728 -2.014 2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.001 -3.237 0.618 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.600 -4.214 1.944 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.574 -2.551 0.424 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.828 -4.329 -1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.224 -3.561 -1.347 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.405 -5.162 -0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.021 -4.489 0.892 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.646 -5.328 1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.289 -3.838 2.378 1.00 0.00 H new ATOM 214 N PHE A 12 1.529 -1.814 2.994 1.00 0.00 N ATOM 215 CA PHE A 12 2.650 -1.902 3.918 1.00 0.00 C ATOM 216 C PHE A 12 2.445 -0.950 5.088 1.00 0.00 C ATOM 217 O PHE A 12 2.867 -1.229 6.211 1.00 0.00 O ATOM 218 CB PHE A 12 3.962 -1.580 3.201 1.00 0.00 C ATOM 219 CG PHE A 12 5.185 -2.013 3.960 1.00 0.00 C ATOM 220 CD1 PHE A 12 5.733 -1.201 4.939 1.00 0.00 C ATOM 221 CD2 PHE A 12 5.785 -3.233 3.693 1.00 0.00 C ATOM 222 CE1 PHE A 12 6.857 -1.597 5.639 1.00 0.00 C ATOM 223 CE2 PHE A 12 6.910 -3.635 4.389 1.00 0.00 C ATOM 224 CZ PHE A 12 7.446 -2.815 5.363 1.00 0.00 C ATOM 0 H PHE A 12 1.753 -1.381 2.098 1.00 0.00 H new ATOM 0 HA PHE A 12 2.704 -2.922 4.299 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.961 -2.064 2.224 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.016 -0.506 3.025 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.277 -0.247 5.158 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.369 -3.877 2.933 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.274 -0.955 6.401 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.369 -4.588 4.172 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.325 -3.126 5.908 1.00 0.00 H new ATOM 234 N SER A 13 1.783 0.172 4.822 1.00 0.00 N ATOM 235 CA SER A 13 1.512 1.157 5.860 1.00 0.00 C ATOM 236 C SER A 13 0.380 0.688 6.763 1.00 0.00 C ATOM 237 O SER A 13 0.224 1.169 7.886 1.00 0.00 O ATOM 238 CB SER A 13 1.168 2.512 5.240 1.00 0.00 C ATOM 239 OG SER A 13 -0.133 2.501 4.679 1.00 0.00 O ATOM 0 H SER A 13 1.426 0.420 3.899 1.00 0.00 H new ATOM 0 HA SER A 13 2.412 1.270 6.464 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.233 3.290 6.000 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.898 2.758 4.469 1.00 0.00 H new ATOM 0 HG SER A 13 -0.258 1.680 4.158 1.00 0.00 H new ATOM 245 N LYS A 14 -0.399 -0.264 6.269 1.00 0.00 N ATOM 246 CA LYS A 14 -1.510 -0.816 7.031 1.00 0.00 C ATOM 247 C LYS A 14 -1.026 -1.931 7.947 1.00 0.00 C ATOM 248 O LYS A 14 -1.629 -2.211 8.983 1.00 0.00 O ATOM 249 CB LYS A 14 -2.599 -1.338 6.091 1.00 0.00 C ATOM 250 CG LYS A 14 -3.484 -0.243 5.518 1.00 0.00 C ATOM 251 CD LYS A 14 -4.100 -0.661 4.193 1.00 0.00 C ATOM 252 CE LYS A 14 -4.462 0.545 3.341 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.231 0.292 1.892 1.00 0.00 N ATOM 0 H LYS A 14 -0.281 -0.671 5.341 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.933 -0.021 7.645 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.130 -1.881 5.271 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.222 -2.052 6.631 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.275 -0.004 6.229 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.897 0.664 5.377 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.400 -1.295 3.649 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.993 -1.258 4.378 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.509 0.802 3.502 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.871 1.404 3.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.259 1.193 1.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.301 -0.154 1.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.972 -0.340 1.528 1.00 0.00 H new ATOM 267 N ILE A 15 0.075 -2.554 7.555 1.00 0.00 N ATOM 268 CA ILE A 15 0.667 -3.634 8.332 1.00 0.00 C ATOM 269 C ILE A 15 1.591 -3.083 9.412 1.00 0.00 C ATOM 270 O ILE A 15 1.751 -3.685 10.474 1.00 0.00 O ATOM 271 CB ILE A 15 1.459 -4.605 7.434 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.589 -5.086 6.272 1.00 0.00 C ATOM 273 CG2 ILE A 15 1.968 -5.788 8.245 1.00 0.00 C ATOM 274 CD1 ILE A 15 1.375 -5.408 5.020 1.00 0.00 C ATOM 0 H ILE A 15 0.580 -2.329 6.698 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.153 -4.178 8.801 1.00 0.00 H new ATOM 0 HB ILE A 15 2.319 -4.074 7.025 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.039 -5.974 6.584 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.150 -4.319 6.040 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.525 -6.463 7.594 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.621 -5.430 9.040 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.123 -6.320 8.682 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.693 -5.743 4.238 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.904 -4.516 4.683 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.095 -6.197 5.235 1.00 0.00 H new ATOM 286 N GLN A 16 2.201 -1.933 9.133 1.00 0.00 N ATOM 287 CA GLN A 16 3.111 -1.300 10.080 1.00 0.00 C ATOM 288 C GLN A 16 2.342 -0.651 11.226 1.00 0.00 C ATOM 289 O GLN A 16 2.637 -0.889 12.397 1.00 0.00 O ATOM 290 CB GLN A 16 3.971 -0.253 9.369 1.00 0.00 C ATOM 291 CG GLN A 16 5.105 -0.849 8.551 1.00 0.00 C ATOM 292 CD GLN A 16 6.370 -1.042 9.364 1.00 0.00 C ATOM 293 OE1 GLN A 16 6.771 -2.169 9.653 1.00 0.00 O ATOM 294 NE2 GLN A 16 7.008 0.062 9.737 1.00 0.00 N ATOM 0 H GLN A 16 2.080 -1.422 8.259 1.00 0.00 H new ATOM 0 HA GLN A 16 3.759 -2.072 10.495 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.335 0.342 8.713 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.388 0.427 10.112 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.789 -1.809 8.144 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.318 -0.198 7.703 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.640 0.977 9.475 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.866 -0.005 10.285 1.00 0.00 H new ATOM 303 N ASN A 17 1.355 0.168 10.881 1.00 0.00 N ATOM 304 CA ASN A 17 0.543 0.851 11.882 1.00 0.00 C ATOM 305 C ASN A 17 -0.452 -0.111 12.524 1.00 0.00 C ATOM 306 O ASN A 17 -1.179 -0.822 11.831 1.00 0.00 O ATOM 307 CB ASN A 17 -0.203 2.027 11.249 1.00 0.00 C ATOM 308 CG ASN A 17 0.675 3.254 11.097 1.00 0.00 C ATOM 309 OD1 ASN A 17 0.928 3.717 9.984 1.00 0.00 O ATOM 310 ND2 ASN A 17 1.145 3.788 12.218 1.00 0.00 N ATOM 0 H ASN A 17 1.098 0.375 9.916 1.00 0.00 H new ATOM 0 HA ASN A 17 1.209 1.228 12.658 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.580 1.730 10.270 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.069 2.277 11.862 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.741 4.615 12.178 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.910 3.372 13.119 1.00 0.00 H new ATOM 317 N ASP A 18 -0.477 -0.128 13.853 1.00 0.00 N ATOM 318 CA ASP A 18 -1.382 -1.003 14.590 1.00 0.00 C ATOM 319 C ASP A 18 -2.666 -0.270 14.973 1.00 0.00 C ATOM 320 O ASP A 18 -3.276 -0.567 16.000 1.00 0.00 O ATOM 321 CB ASP A 18 -0.694 -1.539 15.847 1.00 0.00 C ATOM 322 CG ASP A 18 0.061 -2.828 15.588 1.00 0.00 C ATOM 323 OD1 ASP A 18 1.140 -2.768 14.963 1.00 0.00 O ATOM 324 OD2 ASP A 18 -0.427 -3.897 16.010 1.00 0.00 O ATOM 0 H ASP A 18 0.119 0.454 14.441 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.645 -1.838 13.941 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.003 -0.787 16.228 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.441 -1.708 16.623 1.00 0.00 H new ATOM 329 N LYS A 19 -3.071 0.687 14.145 1.00 0.00 N ATOM 330 CA LYS A 19 -4.282 1.457 14.403 1.00 0.00 C ATOM 331 C LYS A 19 -5.416 1.015 13.485 1.00 0.00 C ATOM 332 O LYS A 19 -6.473 0.585 13.947 1.00 0.00 O ATOM 333 CB LYS A 19 -4.012 2.951 14.217 1.00 0.00 C ATOM 334 CG LYS A 19 -3.334 3.600 15.412 1.00 0.00 C ATOM 335 CD LYS A 19 -2.688 4.924 15.036 1.00 0.00 C ATOM 336 CE LYS A 19 -1.636 5.338 16.052 1.00 0.00 C ATOM 337 NZ LYS A 19 -2.199 6.232 17.101 1.00 0.00 N ATOM 0 H LYS A 19 -2.579 0.948 13.290 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.583 1.275 15.435 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.387 3.092 13.335 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.956 3.461 14.024 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.066 3.763 16.203 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.577 2.926 15.813 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.230 4.840 14.050 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.453 5.697 14.967 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.214 4.449 16.521 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.819 5.847 15.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.450 6.492 17.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.579 7.092 16.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.962 5.737 17.606 1.00 0.00 H new HETATM 351 N NH2 A 20 -5.193 1.124 12.180 1.00 0.00 N TER 354 NH2 A 20