USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 Set 1.1: A 13 SER OG : rot 28:sc= 0.192 USER MOD Set 1.2: A 17 ASN : amide:sc= 0.149 K(o=0.34,f=0.86) USER MOD Single : A 1 ALA N :NH3+ 169:sc=-0.00776 (180deg=-0.143) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.131 K(o=-0.13,f=-1.1) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0142) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.692 3.337 14.294 1.00 0.00 N ATOM 2 CA ALA A 1 1.118 2.694 13.084 1.00 0.00 C ATOM 3 C ALA A 1 -0.235 3.303 12.731 1.00 0.00 C ATOM 4 O ALA A 1 -1.143 2.605 12.282 1.00 0.00 O ATOM 5 CB ALA A 1 0.981 1.194 13.298 1.00 0.00 C ATOM 0 H1 ALA A 1 2.513 2.789 14.622 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.993 4.305 14.063 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.973 3.367 15.045 1.00 0.00 H new ATOM 0 HA ALA A 1 1.798 2.871 12.251 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.559 0.736 12.403 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.962 0.764 13.498 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.323 1.006 14.147 1.00 0.00 H new ATOM 13 N LYS A 2 -0.361 4.610 12.938 1.00 0.00 N ATOM 14 CA LYS A 2 -1.603 5.315 12.641 1.00 0.00 C ATOM 15 C LYS A 2 -1.622 5.826 11.202 1.00 0.00 C ATOM 16 O LYS A 2 -2.646 6.312 10.721 1.00 0.00 O ATOM 17 CB LYS A 2 -1.796 6.482 13.611 1.00 0.00 C ATOM 18 CG LYS A 2 -0.567 7.366 13.753 1.00 0.00 C ATOM 19 CD LYS A 2 0.184 7.079 15.045 1.00 0.00 C ATOM 20 CE LYS A 2 0.117 8.257 16.003 1.00 0.00 C ATOM 21 NZ LYS A 2 0.991 9.380 15.565 1.00 0.00 N ATOM 0 H LYS A 2 0.381 5.202 13.310 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.424 4.608 12.761 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.634 7.091 13.271 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.065 6.088 14.591 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.096 7.207 12.903 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.867 8.414 13.731 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.238 6.195 15.524 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.226 6.852 14.819 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.913 8.606 16.077 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.416 7.932 17.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.917 10.163 16.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.978 9.054 15.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.690 9.708 14.625 1.00 0.00 H new ATOM 35 N LYS A 3 -0.488 5.713 10.518 1.00 0.00 N ATOM 36 CA LYS A 3 -0.382 6.164 9.134 1.00 0.00 C ATOM 37 C LYS A 3 0.392 5.169 8.283 1.00 0.00 C ATOM 38 O LYS A 3 0.718 5.458 7.132 1.00 0.00 O ATOM 39 CB LYS A 3 0.283 7.540 9.071 1.00 0.00 C ATOM 40 CG LYS A 3 1.664 7.577 9.706 1.00 0.00 C ATOM 41 CD LYS A 3 1.889 8.866 10.480 1.00 0.00 C ATOM 42 CE LYS A 3 2.771 9.834 9.707 1.00 0.00 C ATOM 43 NZ LYS A 3 1.970 10.868 8.996 1.00 0.00 N ATOM 0 H LYS A 3 0.370 5.314 10.899 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.392 6.238 8.731 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.363 7.848 8.029 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.357 8.267 9.570 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.780 6.725 10.376 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.424 7.480 8.931 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.929 9.337 10.692 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.351 8.639 11.441 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.465 10.320 10.393 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.372 9.281 8.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.608 11.508 8.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.326 10.406 8.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.416 11.413 9.687 1.00 0.00 H new ATOM 57 N VAL A 4 0.642 3.973 8.820 1.00 0.00 N ATOM 58 CA VAL A 4 1.323 2.943 8.046 1.00 0.00 C ATOM 59 C VAL A 4 0.526 2.687 6.773 1.00 0.00 C ATOM 60 O VAL A 4 1.032 2.145 5.790 1.00 0.00 O ATOM 61 CB VAL A 4 1.475 1.629 8.838 1.00 0.00 C ATOM 62 CG1 VAL A 4 0.114 1.095 9.258 1.00 0.00 C ATOM 63 CG2 VAL A 4 2.234 0.594 8.020 1.00 0.00 C ATOM 0 H VAL A 4 0.387 3.700 9.769 1.00 0.00 H new ATOM 0 HA VAL A 4 2.327 3.296 7.810 1.00 0.00 H new ATOM 0 HB VAL A 4 2.051 1.837 9.740 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.243 0.167 9.816 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.387 1.830 9.888 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.491 0.904 8.372 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.331 -0.326 8.597 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.690 0.389 7.098 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.226 0.977 7.779 1.00 0.00 H new ATOM 73 N SER A 5 -0.732 3.127 6.815 1.00 0.00 N ATOM 74 CA SER A 5 -1.659 3.020 5.705 1.00 0.00 C ATOM 75 C SER A 5 -0.976 3.321 4.383 1.00 0.00 C ATOM 76 O SER A 5 -1.325 2.763 3.345 1.00 0.00 O ATOM 77 CB SER A 5 -2.805 4.004 5.930 1.00 0.00 C ATOM 78 OG SER A 5 -3.907 3.717 5.087 1.00 0.00 O ATOM 0 H SER A 5 -1.135 3.574 7.638 1.00 0.00 H new ATOM 0 HA SER A 5 -2.037 1.999 5.658 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.122 3.963 6.972 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.456 5.020 5.742 1.00 0.00 H new ATOM 0 HG SER A 5 -4.625 4.363 5.255 1.00 0.00 H new ATOM 84 N LYS A 6 0.003 4.204 4.439 1.00 0.00 N ATOM 85 CA LYS A 6 0.756 4.586 3.253 1.00 0.00 C ATOM 86 C LYS A 6 1.475 3.374 2.683 1.00 0.00 C ATOM 87 O LYS A 6 1.334 3.057 1.502 1.00 0.00 O ATOM 88 CB LYS A 6 1.759 5.694 3.585 1.00 0.00 C ATOM 89 CG LYS A 6 1.776 6.823 2.568 1.00 0.00 C ATOM 90 CD LYS A 6 2.633 7.986 3.041 1.00 0.00 C ATOM 91 CE LYS A 6 1.997 9.322 2.695 1.00 0.00 C ATOM 92 NZ LYS A 6 2.928 10.459 2.935 1.00 0.00 N ATOM 0 H LYS A 6 0.298 4.673 5.295 1.00 0.00 H new ATOM 0 HA LYS A 6 0.061 4.968 2.506 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.523 6.104 4.567 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.757 5.261 3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.158 6.452 1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.758 7.169 2.390 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.777 7.919 4.119 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.620 7.922 2.583 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.691 9.318 1.649 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.095 9.460 3.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.456 11.352 2.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.201 10.479 3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.778 10.342 2.348 1.00 0.00 H new ATOM 106 N ARG A 7 2.224 2.680 3.534 1.00 0.00 N ATOM 107 CA ARG A 7 2.932 1.485 3.104 1.00 0.00 C ATOM 108 C ARG A 7 1.921 0.435 2.670 1.00 0.00 C ATOM 109 O ARG A 7 2.135 -0.293 1.702 1.00 0.00 O ATOM 110 CB ARG A 7 3.810 0.939 4.230 1.00 0.00 C ATOM 111 CG ARG A 7 5.288 0.887 3.877 1.00 0.00 C ATOM 112 CD ARG A 7 5.580 -0.210 2.866 1.00 0.00 C ATOM 113 NE ARG A 7 6.895 -0.813 3.076 1.00 0.00 N ATOM 114 CZ ARG A 7 8.037 -0.265 2.664 1.00 0.00 C ATOM 115 NH1 ARG A 7 8.031 0.896 2.020 1.00 0.00 N ATOM 116 NH2 ARG A 7 9.188 -0.880 2.897 1.00 0.00 N ATOM 0 H ARG A 7 2.354 2.923 4.516 1.00 0.00 H new ATOM 0 HA ARG A 7 3.580 1.738 2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.678 1.560 5.116 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.471 -0.064 4.490 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.601 1.849 3.472 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.873 0.716 4.780 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.812 -0.981 2.936 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.527 0.202 1.858 1.00 0.00 H new ATOM 0 HE ARG A 7 6.941 -1.706 3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.148 1.374 1.838 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.909 1.310 1.707 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.199 -1.772 3.391 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.063 -0.461 2.582 1.00 0.00 H new ATOM 130 N LEU A 8 0.802 0.385 3.388 1.00 0.00 N ATOM 131 CA LEU A 8 -0.263 -0.552 3.071 1.00 0.00 C ATOM 132 C LEU A 8 -0.852 -0.206 1.713 1.00 0.00 C ATOM 133 O LEU A 8 -1.086 -1.085 0.883 1.00 0.00 O ATOM 134 CB LEU A 8 -1.352 -0.514 4.144 1.00 0.00 C ATOM 135 CG LEU A 8 -1.109 -1.427 5.347 1.00 0.00 C ATOM 136 CD1 LEU A 8 -2.111 -1.132 6.453 1.00 0.00 C ATOM 137 CD2 LEU A 8 -1.187 -2.888 4.931 1.00 0.00 C ATOM 0 H LEU A 8 0.613 0.983 4.192 1.00 0.00 H new ATOM 0 HA LEU A 8 0.149 -1.561 3.041 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.454 0.511 4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.302 -0.788 3.685 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.108 -1.231 5.731 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -1.922 -1.791 7.300 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.007 -0.094 6.770 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.122 -1.299 6.082 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.012 -3.523 5.799 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.175 -3.097 4.522 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.430 -3.092 4.174 1.00 0.00 H new ATOM 149 N GLU A 9 -1.074 1.087 1.485 1.00 0.00 N ATOM 150 CA GLU A 9 -1.616 1.549 0.216 1.00 0.00 C ATOM 151 C GLU A 9 -0.662 1.196 -0.920 1.00 0.00 C ATOM 152 O GLU A 9 -1.083 1.015 -2.063 1.00 0.00 O ATOM 153 CB GLU A 9 -1.856 3.060 0.253 1.00 0.00 C ATOM 154 CG GLU A 9 -3.116 3.494 -0.478 1.00 0.00 C ATOM 155 CD GLU A 9 -2.895 3.673 -1.968 1.00 0.00 C ATOM 156 OE1 GLU A 9 -2.852 2.653 -2.688 1.00 0.00 O ATOM 157 OE2 GLU A 9 -2.765 4.832 -2.414 1.00 0.00 O ATOM 0 H GLU A 9 -0.887 1.828 2.161 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.571 1.052 0.044 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.919 3.384 1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.997 3.567 -0.188 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.898 2.752 -0.317 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.474 4.432 -0.052 1.00 0.00 H new ATOM 164 N LYS A 10 0.626 1.089 -0.596 1.00 0.00 N ATOM 165 CA LYS A 10 1.632 0.743 -1.590 1.00 0.00 C ATOM 166 C LYS A 10 1.472 -0.711 -2.017 1.00 0.00 C ATOM 167 O LYS A 10 1.653 -1.051 -3.186 1.00 0.00 O ATOM 168 CB LYS A 10 3.038 0.976 -1.029 1.00 0.00 C ATOM 169 CG LYS A 10 3.644 2.308 -1.441 1.00 0.00 C ATOM 170 CD LYS A 10 3.697 2.453 -2.953 1.00 0.00 C ATOM 171 CE LYS A 10 4.940 3.207 -3.400 1.00 0.00 C ATOM 172 NZ LYS A 10 5.851 2.348 -4.206 1.00 0.00 N ATOM 0 H LYS A 10 0.993 1.237 0.344 1.00 0.00 H new ATOM 0 HA LYS A 10 1.494 1.383 -2.462 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.999 0.925 0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.692 0.170 -1.363 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.057 3.123 -1.017 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.650 2.393 -1.031 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.684 1.466 -3.414 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.807 2.979 -3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.645 4.076 -3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.472 3.580 -2.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.686 2.899 -4.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.153 1.532 -3.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.352 2.012 -5.054 1.00 0.00 H new ATOM 186 N LEU A 11 1.124 -1.563 -1.057 1.00 0.00 N ATOM 187 CA LEU A 11 0.929 -2.982 -1.325 1.00 0.00 C ATOM 188 C LEU A 11 -0.328 -3.208 -2.158 1.00 0.00 C ATOM 189 O LEU A 11 -0.345 -4.048 -3.057 1.00 0.00 O ATOM 190 CB LEU A 11 0.834 -3.763 -0.011 1.00 0.00 C ATOM 191 CG LEU A 11 2.164 -4.294 0.525 1.00 0.00 C ATOM 192 CD1 LEU A 11 3.097 -3.144 0.874 1.00 0.00 C ATOM 193 CD2 LEU A 11 1.932 -5.182 1.739 1.00 0.00 C ATOM 0 H LEU A 11 0.971 -1.294 -0.085 1.00 0.00 H new ATOM 0 HA LEU A 11 1.788 -3.342 -1.891 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.387 -3.118 0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.156 -4.604 -0.154 1.00 0.00 H new ATOM 0 HG LEU A 11 2.635 -4.893 -0.254 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.038 -3.541 1.254 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.289 -2.547 -0.018 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.634 -2.518 1.637 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.889 -5.551 2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.439 -4.606 2.522 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.302 -6.025 1.458 1.00 0.00 H new ATOM 205 N PHE A 12 -1.380 -2.452 -1.853 1.00 0.00 N ATOM 206 CA PHE A 12 -2.640 -2.574 -2.578 1.00 0.00 C ATOM 207 C PHE A 12 -2.441 -2.297 -4.065 1.00 0.00 C ATOM 208 O PHE A 12 -3.127 -2.871 -4.910 1.00 0.00 O ATOM 209 CB PHE A 12 -3.682 -1.613 -2.001 1.00 0.00 C ATOM 210 CG PHE A 12 -5.031 -2.243 -1.798 1.00 0.00 C ATOM 211 CD1 PHE A 12 -5.942 -2.310 -2.840 1.00 0.00 C ATOM 212 CD2 PHE A 12 -5.387 -2.766 -0.566 1.00 0.00 C ATOM 213 CE1 PHE A 12 -7.184 -2.889 -2.656 1.00 0.00 C ATOM 214 CE2 PHE A 12 -6.627 -3.346 -0.376 1.00 0.00 C ATOM 215 CZ PHE A 12 -7.527 -3.407 -1.423 1.00 0.00 C ATOM 0 H PHE A 12 -1.384 -1.751 -1.112 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.999 -3.597 -2.463 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.322 -1.229 -1.047 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.786 -0.758 -2.669 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.679 -1.906 -3.806 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.688 -2.720 0.256 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.885 -2.936 -3.476 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.892 -3.751 0.589 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.497 -3.859 -1.277 1.00 0.00 H new ATOM 225 N SER A 13 -1.494 -1.418 -4.377 1.00 0.00 N ATOM 226 CA SER A 13 -1.203 -1.071 -5.762 1.00 0.00 C ATOM 227 C SER A 13 -0.765 -2.303 -6.547 1.00 0.00 C ATOM 228 O SER A 13 -1.000 -2.401 -7.751 1.00 0.00 O ATOM 229 CB SER A 13 -0.113 0.001 -5.824 1.00 0.00 C ATOM 230 OG SER A 13 0.041 0.496 -7.143 1.00 0.00 O ATOM 0 H SER A 13 -0.916 -0.934 -3.690 1.00 0.00 H new ATOM 0 HA SER A 13 -2.114 -0.678 -6.212 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.366 0.821 -5.152 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.832 -0.416 -5.476 1.00 0.00 H new ATOM 0 HG SER A 13 -0.809 0.415 -7.624 1.00 0.00 H new ATOM 236 N LYS A 14 -0.129 -3.242 -5.854 1.00 0.00 N ATOM 237 CA LYS A 14 0.341 -4.470 -6.484 1.00 0.00 C ATOM 238 C LYS A 14 -0.833 -5.324 -6.951 1.00 0.00 C ATOM 239 O LYS A 14 -0.767 -5.970 -7.996 1.00 0.00 O ATOM 240 CB LYS A 14 1.211 -5.266 -5.510 1.00 0.00 C ATOM 241 CG LYS A 14 2.539 -4.598 -5.196 1.00 0.00 C ATOM 242 CD LYS A 14 3.572 -5.606 -4.720 1.00 0.00 C ATOM 243 CE LYS A 14 4.468 -5.020 -3.641 1.00 0.00 C ATOM 244 NZ LYS A 14 5.545 -5.965 -3.238 1.00 0.00 N ATOM 0 H LYS A 14 0.073 -3.176 -4.856 1.00 0.00 H new ATOM 0 HA LYS A 14 0.938 -4.198 -7.354 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.660 -5.414 -4.581 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.401 -6.254 -5.929 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.910 -4.088 -6.085 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.392 -3.837 -4.430 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.067 -6.491 -4.333 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.181 -5.930 -5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.915 -4.094 -4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.866 -4.763 -2.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.133 -5.527 -2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.120 -6.839 -2.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.136 -6.191 -4.064 1.00 0.00 H new ATOM 258 N ILE A 15 -1.909 -5.321 -6.170 1.00 0.00 N ATOM 259 CA ILE A 15 -3.098 -6.094 -6.507 1.00 0.00 C ATOM 260 C ILE A 15 -3.853 -5.460 -7.670 1.00 0.00 C ATOM 261 O ILE A 15 -4.505 -6.153 -8.452 1.00 0.00 O ATOM 262 CB ILE A 15 -4.048 -6.223 -5.301 1.00 0.00 C ATOM 263 CG1 ILE A 15 -3.277 -6.688 -4.064 1.00 0.00 C ATOM 264 CG2 ILE A 15 -5.181 -7.187 -5.619 1.00 0.00 C ATOM 265 CD1 ILE A 15 -4.135 -6.792 -2.821 1.00 0.00 C ATOM 0 H ILE A 15 -1.981 -4.792 -5.301 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.757 -7.088 -6.796 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.479 -5.244 -5.091 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.829 -7.660 -4.269 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.458 -5.994 -3.874 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.843 -7.267 -4.757 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -5.744 -6.817 -6.476 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.769 -8.169 -5.852 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.523 -7.127 -1.983 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.562 -5.816 -2.591 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.939 -7.508 -2.992 1.00 0.00 H new ATOM 277 N GLN A 16 -3.761 -4.139 -7.779 1.00 0.00 N ATOM 278 CA GLN A 16 -4.436 -3.411 -8.847 1.00 0.00 C ATOM 279 C GLN A 16 -3.540 -3.298 -10.077 1.00 0.00 C ATOM 280 O GLN A 16 -3.832 -3.874 -11.125 1.00 0.00 O ATOM 281 CB GLN A 16 -4.840 -2.016 -8.366 1.00 0.00 C ATOM 282 CG GLN A 16 -6.094 -2.008 -7.508 1.00 0.00 C ATOM 283 CD GLN A 16 -7.160 -1.069 -8.038 1.00 0.00 C ATOM 284 OE1 GLN A 16 -6.855 -0.068 -8.687 1.00 0.00 O ATOM 285 NE2 GLN A 16 -8.420 -1.388 -7.764 1.00 0.00 N ATOM 0 H GLN A 16 -3.225 -3.551 -7.141 1.00 0.00 H new ATOM 0 HA GLN A 16 -5.333 -3.966 -9.122 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.017 -1.585 -7.796 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.998 -1.374 -9.232 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.499 -3.018 -7.455 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.832 -1.716 -6.491 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.627 -2.227 -7.223 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -9.180 -0.794 -8.095 1.00 0.00 H new ATOM 294 N ASN A 17 -2.449 -2.552 -9.941 1.00 0.00 N ATOM 295 CA ASN A 17 -1.510 -2.363 -11.041 1.00 0.00 C ATOM 296 C ASN A 17 -0.514 -3.516 -11.111 1.00 0.00 C ATOM 297 O ASN A 17 -0.683 -4.536 -10.443 1.00 0.00 O ATOM 298 CB ASN A 17 -0.762 -1.038 -10.879 1.00 0.00 C ATOM 299 CG ASN A 17 -1.694 0.119 -10.575 1.00 0.00 C ATOM 300 OD1 ASN A 17 -1.475 0.877 -9.630 1.00 0.00 O ATOM 301 ND2 ASN A 17 -2.743 0.261 -11.378 1.00 0.00 N ATOM 0 H ASN A 17 -2.193 -2.068 -9.080 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.079 -2.341 -11.971 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.031 -1.133 -10.076 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.207 -0.823 -11.792 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.405 1.021 -11.223 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.886 -0.390 -12.150 1.00 0.00 H new ATOM 308 N ASP A 18 0.523 -3.348 -11.925 1.00 0.00 N ATOM 309 CA ASP A 18 1.547 -4.376 -12.083 1.00 0.00 C ATOM 310 C ASP A 18 2.737 -4.115 -11.162 1.00 0.00 C ATOM 311 O ASP A 18 3.868 -4.484 -11.476 1.00 0.00 O ATOM 312 CB ASP A 18 2.014 -4.437 -13.539 1.00 0.00 C ATOM 313 CG ASP A 18 1.431 -5.622 -14.284 1.00 0.00 C ATOM 314 OD1 ASP A 18 0.219 -5.882 -14.129 1.00 0.00 O ATOM 315 OD2 ASP A 18 2.185 -6.289 -15.023 1.00 0.00 O ATOM 0 H ASP A 18 0.677 -2.510 -12.486 1.00 0.00 H new ATOM 0 HA ASP A 18 1.108 -5.335 -11.807 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.730 -3.516 -14.048 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.102 -4.494 -13.567 1.00 0.00 H new ATOM 320 N LYS A 19 2.476 -3.477 -10.025 1.00 0.00 N ATOM 321 CA LYS A 19 3.528 -3.170 -9.064 1.00 0.00 C ATOM 322 C LYS A 19 4.015 -4.438 -8.368 1.00 0.00 C ATOM 323 O LYS A 19 5.187 -4.550 -8.006 1.00 0.00 O ATOM 324 CB LYS A 19 3.024 -2.164 -8.027 1.00 0.00 C ATOM 325 CG LYS A 19 3.446 -0.732 -8.315 1.00 0.00 C ATOM 326 CD LYS A 19 4.348 -0.183 -7.221 1.00 0.00 C ATOM 327 CE LYS A 19 5.745 -0.779 -7.297 1.00 0.00 C ATOM 328 NZ LYS A 19 6.543 -0.184 -8.405 1.00 0.00 N ATOM 0 H LYS A 19 1.546 -3.163 -9.748 1.00 0.00 H new ATOM 0 HA LYS A 19 4.365 -2.731 -9.607 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.936 -2.212 -7.985 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.394 -2.452 -7.043 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.967 -0.691 -9.271 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.561 -0.103 -8.407 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.409 0.902 -7.309 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.912 -0.400 -6.246 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.261 -0.617 -6.351 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.672 -1.857 -7.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.523 -0.528 -8.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.129 -0.461 -9.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.535 0.853 -8.321 1.00 0.00 H new HETATM 342 N NH2 A 20 3.111 -5.392 -8.181 1.00 0.00 N TER 345 NH2 A 20