USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 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+ -167:sc= -0.0407 (180deg=-0.223) 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 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0676 X(o=-0.068,f=-0.42) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.915 5.846 11.083 1.00 0.00 N ATOM 2 CA ALA A 1 -9.993 5.377 10.175 1.00 0.00 C ATOM 3 C ALA A 1 -9.834 5.975 8.781 1.00 0.00 C ATOM 4 O ALA A 1 -10.198 5.354 7.783 1.00 0.00 O ATOM 5 CB ALA A 1 -11.357 5.731 10.748 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.912 5.266 11.946 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.996 5.759 10.604 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.082 6.841 11.335 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.916 4.293 10.090 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.137 5.381 10.072 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.478 5.254 11.720 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.434 6.812 10.863 1.00 0.00 H new ATOM 13 N LYS A 2 -9.287 7.184 8.722 1.00 0.00 N ATOM 14 CA LYS A 2 -9.078 7.867 7.450 1.00 0.00 C ATOM 15 C LYS A 2 -7.638 7.703 6.975 1.00 0.00 C ATOM 16 O LYS A 2 -7.080 8.593 6.333 1.00 0.00 O ATOM 17 CB LYS A 2 -9.421 9.354 7.584 1.00 0.00 C ATOM 18 CG LYS A 2 -10.441 9.838 6.565 1.00 0.00 C ATOM 19 CD LYS A 2 -11.828 9.956 7.176 1.00 0.00 C ATOM 20 CE LYS A 2 -12.117 11.377 7.633 1.00 0.00 C ATOM 21 NZ LYS A 2 -11.902 11.545 9.097 1.00 0.00 N ATOM 0 H LYS A 2 -8.980 7.711 9.539 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.738 7.415 6.709 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.805 9.541 8.587 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.508 9.940 7.478 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.132 10.807 6.172 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.471 9.147 5.723 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.576 9.649 6.445 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.912 9.276 8.024 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.475 12.070 7.090 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.147 11.635 7.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.110 12.527 9.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.533 10.902 9.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.913 11.323 9.330 1.00 0.00 H new ATOM 35 N LYS A 3 -7.041 6.559 7.296 1.00 0.00 N ATOM 36 CA LYS A 3 -5.664 6.280 6.902 1.00 0.00 C ATOM 37 C LYS A 3 -5.486 4.826 6.499 1.00 0.00 C ATOM 38 O LYS A 3 -4.359 4.342 6.394 1.00 0.00 O ATOM 39 CB LYS A 3 -4.701 6.633 8.036 1.00 0.00 C ATOM 40 CG LYS A 3 -4.941 5.837 9.309 1.00 0.00 C ATOM 41 CD LYS A 3 -3.957 6.221 10.402 1.00 0.00 C ATOM 42 CE LYS A 3 -2.845 5.193 10.539 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.586 5.646 9.885 1.00 0.00 N ATOM 0 H LYS A 3 -7.488 5.812 7.827 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.436 6.901 6.036 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.678 6.463 7.699 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.791 7.696 8.260 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.959 6.007 9.659 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.851 4.772 9.095 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.526 7.197 10.178 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.485 6.316 11.351 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.657 5.001 11.595 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.166 4.250 10.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.853 4.917 10.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.759 5.805 8.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -1.266 6.532 10.325 1.00 0.00 H new ATOM 57 N VAL A 4 -6.593 4.136 6.213 1.00 0.00 N ATOM 58 CA VAL A 4 -6.505 2.754 5.756 1.00 0.00 C ATOM 59 C VAL A 4 -5.610 2.709 4.527 1.00 0.00 C ATOM 60 O VAL A 4 -5.056 1.671 4.167 1.00 0.00 O ATOM 61 CB VAL A 4 -7.888 2.168 5.410 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.789 0.669 5.171 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.888 2.474 6.514 1.00 0.00 C ATOM 0 H VAL A 4 -7.541 4.505 6.289 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.091 2.150 6.563 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.241 2.636 4.491 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.775 0.273 4.928 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -7.107 0.477 4.343 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.414 0.181 6.071 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.859 2.053 6.253 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.542 2.035 7.450 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.981 3.554 6.632 1.00 0.00 H new ATOM 73 N PHE A 5 -5.460 3.882 3.917 1.00 0.00 N ATOM 74 CA PHE A 5 -4.620 4.077 2.751 1.00 0.00 C ATOM 75 C PHE A 5 -3.294 3.353 2.913 1.00 0.00 C ATOM 76 O PHE A 5 -2.702 2.879 1.944 1.00 0.00 O ATOM 77 CB PHE A 5 -4.378 5.575 2.571 1.00 0.00 C ATOM 78 CG PHE A 5 -3.883 5.952 1.204 1.00 0.00 C ATOM 79 CD1 PHE A 5 -4.671 5.736 0.084 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.631 6.521 1.038 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.218 6.082 -1.175 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.173 6.868 -0.219 1.00 0.00 C ATOM 83 CZ PHE A 5 -2.968 6.649 -1.327 1.00 0.00 C ATOM 0 H PHE A 5 -5.928 4.733 4.228 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.120 3.668 1.873 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.307 6.110 2.770 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.653 5.908 3.314 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.649 5.293 0.197 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.005 6.696 1.901 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.841 5.909 -2.040 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.194 7.310 -0.335 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.613 6.921 -2.310 1.00 0.00 H new ATOM 93 N LYS A 6 -2.846 3.270 4.153 1.00 0.00 N ATOM 94 CA LYS A 6 -1.595 2.599 4.476 1.00 0.00 C ATOM 95 C LYS A 6 -1.648 1.149 4.022 1.00 0.00 C ATOM 96 O LYS A 6 -0.699 0.638 3.427 1.00 0.00 O ATOM 97 CB LYS A 6 -1.319 2.672 5.979 1.00 0.00 C ATOM 98 CG LYS A 6 0.161 2.702 6.324 1.00 0.00 C ATOM 99 CD LYS A 6 0.695 4.126 6.364 1.00 0.00 C ATOM 100 CE LYS A 6 1.279 4.543 5.023 1.00 0.00 C ATOM 101 NZ LYS A 6 0.718 5.840 4.553 1.00 0.00 N ATOM 0 H LYS A 6 -3.332 3.661 4.960 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.784 3.105 3.951 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.797 3.564 6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.780 1.813 6.467 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.320 2.225 7.291 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.719 2.123 5.588 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.109 4.809 6.640 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.461 4.207 7.136 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.362 4.626 5.109 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.076 3.770 4.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.141 6.089 3.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.313 5.754 4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.934 6.584 5.247 1.00 0.00 H new ATOM 115 N ARG A 7 -2.775 0.493 4.286 1.00 0.00 N ATOM 116 CA ARG A 7 -2.953 -0.892 3.880 1.00 0.00 C ATOM 117 C ARG A 7 -2.832 -1.002 2.367 1.00 0.00 C ATOM 118 O ARG A 7 -2.123 -1.864 1.849 1.00 0.00 O ATOM 119 CB ARG A 7 -4.313 -1.419 4.340 1.00 0.00 C ATOM 120 CG ARG A 7 -4.220 -2.629 5.257 1.00 0.00 C ATOM 121 CD ARG A 7 -4.516 -2.261 6.703 1.00 0.00 C ATOM 122 NE ARG A 7 -3.297 -2.159 7.503 1.00 0.00 N ATOM 123 CZ ARG A 7 -3.233 -1.541 8.680 1.00 0.00 C ATOM 124 NH1 ARG A 7 -4.314 -0.968 9.196 1.00 0.00 N ATOM 125 NH2 ARG A 7 -2.085 -1.496 9.343 1.00 0.00 N ATOM 0 H ARG A 7 -3.572 0.898 4.776 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.176 -1.497 4.348 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.846 -0.621 4.858 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.906 -1.682 3.464 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.923 -3.393 4.924 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.222 -3.062 5.188 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.050 -1.311 6.733 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.175 -3.011 7.140 1.00 0.00 H new ATOM 0 HE ARG A 7 -2.446 -2.586 7.138 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.199 -1.000 8.690 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -4.259 -0.496 10.098 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -1.252 -1.935 8.951 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.035 -1.023 10.245 1.00 0.00 H new ATOM 139 N LEU A 8 -3.514 -0.102 1.662 1.00 0.00 N ATOM 140 CA LEU A 8 -3.461 -0.083 0.210 1.00 0.00 C ATOM 141 C LEU A 8 -2.046 0.239 -0.240 1.00 0.00 C ATOM 142 O LEU A 8 -1.513 -0.392 -1.153 1.00 0.00 O ATOM 143 CB LEU A 8 -4.442 0.946 -0.355 1.00 0.00 C ATOM 144 CG LEU A 8 -5.897 0.481 -0.429 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.640 0.849 0.845 1.00 0.00 C ATOM 146 CD2 LEU A 8 -6.587 1.084 -1.644 1.00 0.00 C ATOM 0 H LEU A 8 -4.106 0.619 2.074 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.747 -1.065 -0.166 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.395 1.846 0.259 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -4.115 1.226 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.908 -0.604 -0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.674 0.510 0.774 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.159 0.370 1.698 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.621 1.931 0.978 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -7.622 0.743 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.566 2.171 -1.572 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.068 0.770 -2.550 1.00 0.00 H new ATOM 158 N GLU A 9 -1.432 1.214 0.425 1.00 0.00 N ATOM 159 CA GLU A 9 -0.067 1.599 0.107 1.00 0.00 C ATOM 160 C GLU A 9 0.883 0.447 0.412 1.00 0.00 C ATOM 161 O GLU A 9 1.935 0.315 -0.213 1.00 0.00 O ATOM 162 CB GLU A 9 0.339 2.842 0.900 1.00 0.00 C ATOM 163 CG GLU A 9 1.549 3.562 0.325 1.00 0.00 C ATOM 164 CD GLU A 9 2.807 3.329 1.139 1.00 0.00 C ATOM 165 OE1 GLU A 9 2.954 3.970 2.201 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.646 2.507 0.714 1.00 0.00 O ATOM 0 H GLU A 9 -1.858 1.747 1.183 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.010 1.835 -0.956 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.503 3.533 0.933 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.554 2.553 1.929 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.715 3.225 -0.698 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.343 4.631 0.279 1.00 0.00 H new ATOM 173 N LYS A 10 0.496 -0.395 1.370 1.00 0.00 N ATOM 174 CA LYS A 10 1.309 -1.543 1.743 1.00 0.00 C ATOM 175 C LYS A 10 1.295 -2.579 0.626 1.00 0.00 C ATOM 176 O LYS A 10 2.307 -3.220 0.343 1.00 0.00 O ATOM 177 CB LYS A 10 0.795 -2.164 3.043 1.00 0.00 C ATOM 178 CG LYS A 10 1.902 -2.654 3.962 1.00 0.00 C ATOM 179 CD LYS A 10 1.606 -2.329 5.417 1.00 0.00 C ATOM 180 CE LYS A 10 0.491 -3.202 5.968 1.00 0.00 C ATOM 181 NZ LYS A 10 0.986 -4.547 6.371 1.00 0.00 N ATOM 0 H LYS A 10 -0.372 -0.301 1.897 1.00 0.00 H new ATOM 0 HA LYS A 10 2.334 -1.206 1.901 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.192 -1.427 3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.138 -2.999 2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.022 -3.731 3.846 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.847 -2.195 3.671 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.508 -2.470 6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.326 -1.280 5.507 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.036 -2.710 6.828 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.289 -3.313 5.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.195 -5.111 6.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.397 -5.027 5.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.712 -4.443 7.108 1.00 0.00 H new ATOM 195 N SER A 11 0.137 -2.730 -0.012 1.00 0.00 N ATOM 196 CA SER A 11 -0.014 -3.679 -1.106 1.00 0.00 C ATOM 197 C SER A 11 0.751 -3.207 -2.337 1.00 0.00 C ATOM 198 O SER A 11 1.390 -4.002 -3.027 1.00 0.00 O ATOM 199 CB SER A 11 -1.493 -3.864 -1.449 1.00 0.00 C ATOM 200 OG SER A 11 -1.657 -4.760 -2.535 1.00 0.00 O ATOM 0 H SER A 11 -0.709 -2.206 0.212 1.00 0.00 H new ATOM 0 HA SER A 11 0.398 -4.636 -0.786 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.027 -4.243 -0.577 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.935 -2.900 -1.699 1.00 0.00 H new ATOM 0 HG SER A 11 -2.611 -4.862 -2.733 1.00 0.00 H new ATOM 206 N PHE A 12 0.684 -1.905 -2.607 1.00 0.00 N ATOM 207 CA PHE A 12 1.372 -1.328 -3.755 1.00 0.00 C ATOM 208 C PHE A 12 2.883 -1.329 -3.541 1.00 0.00 C ATOM 209 O PHE A 12 3.655 -1.426 -4.494 1.00 0.00 O ATOM 210 CB PHE A 12 0.882 0.099 -4.006 1.00 0.00 C ATOM 211 CG PHE A 12 0.882 0.486 -5.458 1.00 0.00 C ATOM 212 CD1 PHE A 12 2.071 0.584 -6.162 1.00 0.00 C ATOM 213 CD2 PHE A 12 -0.308 0.752 -6.117 1.00 0.00 C ATOM 214 CE1 PHE A 12 2.074 0.940 -7.498 1.00 0.00 C ATOM 215 CE2 PHE A 12 -0.311 1.109 -7.452 1.00 0.00 C ATOM 216 CZ PHE A 12 0.881 1.202 -8.144 1.00 0.00 C ATOM 0 H PHE A 12 0.161 -1.232 -2.046 1.00 0.00 H new ATOM 0 HA PHE A 12 1.146 -1.941 -4.628 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.128 0.203 -3.611 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.514 0.794 -3.453 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.006 0.380 -5.662 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.243 0.679 -5.581 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.008 1.013 -8.036 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.245 1.315 -7.954 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.880 1.479 -9.188 1.00 0.00 H new ATOM 226 N SER A 13 3.297 -1.222 -2.282 1.00 0.00 N ATOM 227 CA SER A 13 4.715 -1.211 -1.942 1.00 0.00 C ATOM 228 C SER A 13 5.395 -2.494 -2.406 1.00 0.00 C ATOM 229 O SER A 13 6.490 -2.460 -2.969 1.00 0.00 O ATOM 230 CB SER A 13 4.897 -1.042 -0.432 1.00 0.00 C ATOM 231 OG SER A 13 6.241 -1.277 -0.052 1.00 0.00 O ATOM 0 H SER A 13 2.671 -1.142 -1.481 1.00 0.00 H new ATOM 0 HA SER A 13 5.180 -0.369 -2.454 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.603 -0.035 -0.137 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.240 -1.733 0.096 1.00 0.00 H new ATOM 0 HG SER A 13 6.332 -1.161 0.917 1.00 0.00 H new ATOM 237 N LYS A 14 4.740 -3.626 -2.168 1.00 0.00 N ATOM 238 CA LYS A 14 5.281 -4.920 -2.564 1.00 0.00 C ATOM 239 C LYS A 14 5.429 -5.007 -4.079 1.00 0.00 C ATOM 240 O LYS A 14 6.346 -5.652 -4.587 1.00 0.00 O ATOM 241 CB LYS A 14 4.378 -6.049 -2.061 1.00 0.00 C ATOM 242 CG LYS A 14 4.895 -6.725 -0.801 1.00 0.00 C ATOM 243 CD LYS A 14 6.194 -7.471 -1.063 1.00 0.00 C ATOM 244 CE LYS A 14 7.169 -7.313 0.093 1.00 0.00 C ATOM 245 NZ LYS A 14 8.569 -7.135 -0.382 1.00 0.00 N ATOM 0 H LYS A 14 3.834 -3.673 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 14 6.268 -5.027 -2.115 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.383 -5.648 -1.866 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.272 -6.796 -2.847 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.054 -5.977 -0.024 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.144 -7.420 -0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.982 -8.529 -1.220 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.651 -7.098 -1.980 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.879 -6.454 0.698 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.113 -8.190 0.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.203 -7.031 0.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.855 -7.966 -0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.628 -6.284 -0.976 1.00 0.00 H new ATOM 259 N ILE A 15 4.521 -4.352 -4.795 1.00 0.00 N ATOM 260 CA ILE A 15 4.551 -4.355 -6.253 1.00 0.00 C ATOM 261 C ILE A 15 5.547 -3.331 -6.786 1.00 0.00 C ATOM 262 O ILE A 15 6.101 -3.497 -7.873 1.00 0.00 O ATOM 263 CB ILE A 15 3.160 -4.057 -6.844 1.00 0.00 C ATOM 264 CG1 ILE A 15 2.099 -4.934 -6.177 1.00 0.00 C ATOM 265 CG2 ILE A 15 3.166 -4.276 -8.349 1.00 0.00 C ATOM 266 CD1 ILE A 15 0.692 -4.654 -6.658 1.00 0.00 C ATOM 0 H ILE A 15 3.756 -3.813 -4.390 1.00 0.00 H new ATOM 0 HA ILE A 15 4.862 -5.354 -6.560 1.00 0.00 H new ATOM 0 HB ILE A 15 2.915 -3.013 -6.649 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.336 -5.982 -6.363 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.142 -4.784 -5.098 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.176 -4.061 -8.752 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.897 -3.612 -8.810 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.429 -5.312 -8.565 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.007 -5.313 -6.142 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.435 -3.616 -6.447 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.632 -4.832 -7.732 1.00 0.00 H new ATOM 278 N GLN A 16 5.771 -2.271 -6.015 1.00 0.00 N ATOM 279 CA GLN A 16 6.701 -1.219 -6.412 1.00 0.00 C ATOM 280 C GLN A 16 8.100 -1.785 -6.635 1.00 0.00 C ATOM 281 O GLN A 16 8.826 -1.339 -7.523 1.00 0.00 O ATOM 282 CB GLN A 16 6.745 -0.122 -5.347 1.00 0.00 C ATOM 283 CG GLN A 16 6.842 1.282 -5.923 1.00 0.00 C ATOM 284 CD GLN A 16 5.483 1.887 -6.213 1.00 0.00 C ATOM 285 OE1 GLN A 16 5.031 1.907 -7.358 1.00 0.00 O ATOM 286 NE2 GLN A 16 4.824 2.387 -5.174 1.00 0.00 N ATOM 0 H GLN A 16 5.321 -2.118 -5.112 1.00 0.00 H new ATOM 0 HA GLN A 16 6.349 -0.791 -7.351 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.850 -0.191 -4.729 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.599 -0.297 -4.692 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.379 1.922 -5.223 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.427 1.254 -6.842 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.237 2.349 -4.242 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.905 2.809 -5.308 1.00 0.00 H new ATOM 295 N ASN A 17 8.472 -2.770 -5.824 1.00 0.00 N ATOM 296 CA ASN A 17 9.784 -3.396 -5.934 1.00 0.00 C ATOM 297 C ASN A 17 9.920 -4.142 -7.257 1.00 0.00 C ATOM 298 O ASN A 17 11.001 -4.198 -7.843 1.00 0.00 O ATOM 299 CB ASN A 17 10.014 -4.355 -4.763 1.00 0.00 C ATOM 300 CG ASN A 17 11.136 -3.897 -3.852 1.00 0.00 C ATOM 301 OD1 ASN A 17 11.103 -2.790 -3.315 1.00 0.00 O ATOM 302 ND2 ASN A 17 12.139 -4.750 -3.674 1.00 0.00 N ATOM 0 H ASN A 17 7.883 -3.152 -5.084 1.00 0.00 H new ATOM 0 HA ASN A 17 10.540 -2.611 -5.903 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.094 -4.445 -4.185 1.00 0.00 H new ATOM 0 HB3 ASN A 17 10.246 -5.347 -5.150 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.923 -4.497 -3.072 1.00 0.00 H new ATOM 0 HD22 ASN A 17 12.125 -5.658 -4.139 1.00 0.00 H new ATOM 309 N ASP A 18 8.815 -4.715 -7.724 1.00 0.00 N ATOM 310 CA ASP A 18 8.809 -5.458 -8.978 1.00 0.00 C ATOM 311 C ASP A 18 9.149 -4.545 -10.152 1.00 0.00 C ATOM 312 O ASP A 18 8.349 -3.695 -10.542 1.00 0.00 O ATOM 313 CB ASP A 18 7.444 -6.110 -9.203 1.00 0.00 C ATOM 314 CG ASP A 18 7.211 -7.294 -8.285 1.00 0.00 C ATOM 315 OD1 ASP A 18 8.203 -7.844 -7.762 1.00 0.00 O ATOM 316 OD2 ASP A 18 6.037 -7.673 -8.090 1.00 0.00 O ATOM 0 H ASP A 18 7.912 -4.679 -7.252 1.00 0.00 H new ATOM 0 HA ASP A 18 9.569 -6.237 -8.914 1.00 0.00 H new ATOM 0 HB2 ASP A 18 6.660 -5.370 -9.043 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.367 -6.437 -10.240 1.00 0.00 H new ATOM 321 N LYS A 19 10.341 -4.728 -10.711 1.00 0.00 N ATOM 322 CA LYS A 19 10.787 -3.921 -11.841 1.00 0.00 C ATOM 323 C LYS A 19 9.954 -4.218 -13.084 1.00 0.00 C ATOM 324 O LYS A 19 9.223 -3.357 -13.575 1.00 0.00 O ATOM 325 CB LYS A 19 12.266 -4.184 -12.130 1.00 0.00 C ATOM 326 CG LYS A 19 12.919 -3.110 -12.986 1.00 0.00 C ATOM 327 CD LYS A 19 13.798 -2.191 -12.154 1.00 0.00 C ATOM 328 CE LYS A 19 15.055 -1.790 -12.908 1.00 0.00 C ATOM 329 NZ LYS A 19 15.968 -0.967 -12.069 1.00 0.00 N ATOM 0 H LYS A 19 11.015 -5.428 -10.400 1.00 0.00 H new ATOM 0 HA LYS A 19 10.656 -2.871 -11.580 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.804 -4.261 -11.185 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.364 -5.147 -12.632 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.518 -3.580 -13.766 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.148 -2.523 -13.486 1.00 0.00 H new ATOM 0 HD2 LYS A 19 13.236 -1.298 -11.880 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.073 -2.691 -11.226 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.579 -2.686 -13.243 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.779 -1.229 -13.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.813 -0.715 -12.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.478 -0.100 -11.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.252 -1.511 -11.229 1.00 0.00 H new HETATM 343 N NH2 A 20 10.065 -5.440 -13.590 1.00 0.00 N TER 346 NH2 A 20