USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) 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= -0.272 K(o=-0.27,f=-2.7!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -8.555 7.839 9.704 1.00 0.00 N ATOM 2 CA ALA A 1 -9.823 7.368 9.090 1.00 0.00 C ATOM 3 C ALA A 1 -9.654 7.134 7.593 1.00 0.00 C ATOM 4 O ALA A 1 -9.910 6.039 7.092 1.00 0.00 O ATOM 5 CB ALA A 1 -10.937 8.372 9.343 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.698 7.990 10.723 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.813 7.124 9.561 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.265 8.733 9.259 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.090 6.418 9.554 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -11.860 8.014 8.887 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.084 8.489 10.417 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.666 9.333 8.907 1.00 0.00 H new ATOM 13 N LYS A 2 -9.220 8.170 6.882 1.00 0.00 N ATOM 14 CA LYS A 2 -9.016 8.077 5.441 1.00 0.00 C ATOM 15 C LYS A 2 -7.548 7.824 5.114 1.00 0.00 C ATOM 16 O LYS A 2 -7.024 8.338 4.125 1.00 0.00 O ATOM 17 CB LYS A 2 -9.491 9.358 4.754 1.00 0.00 C ATOM 18 CG LYS A 2 -10.133 9.119 3.397 1.00 0.00 C ATOM 19 CD LYS A 2 -10.630 10.416 2.779 1.00 0.00 C ATOM 20 CE LYS A 2 -11.063 10.215 1.336 1.00 0.00 C ATOM 21 NZ LYS A 2 -9.998 10.619 0.376 1.00 0.00 N ATOM 0 H LYS A 2 -9.003 9.084 7.280 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.602 7.236 5.070 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -10.208 9.863 5.402 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.642 10.031 4.632 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.410 8.650 2.729 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.966 8.424 3.505 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.468 10.800 3.361 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.841 11.167 2.822 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.318 9.167 1.176 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.965 10.796 1.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -10.332 10.467 -0.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.772 11.625 0.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.145 10.047 0.543 1.00 0.00 H new ATOM 35 N LYS A 3 -6.889 7.029 5.950 1.00 0.00 N ATOM 36 CA LYS A 3 -5.480 6.708 5.749 1.00 0.00 C ATOM 37 C LYS A 3 -5.253 5.205 5.732 1.00 0.00 C ATOM 38 O LYS A 3 -4.115 4.745 5.827 1.00 0.00 O ATOM 39 CB LYS A 3 -4.621 7.360 6.834 1.00 0.00 C ATOM 40 CG LYS A 3 -3.356 8.011 6.298 1.00 0.00 C ATOM 41 CD LYS A 3 -3.181 9.423 6.835 1.00 0.00 C ATOM 42 CE LYS A 3 -2.670 10.368 5.759 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.182 10.419 5.725 1.00 0.00 N ATOM 0 H LYS A 3 -7.307 6.595 6.773 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.184 7.106 4.778 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.215 8.112 7.353 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.347 6.605 7.571 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.491 7.407 6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.393 8.038 5.209 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.133 9.788 7.219 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.483 9.411 7.672 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.044 10.047 4.787 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.063 11.369 5.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.874 11.074 4.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.825 10.749 6.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.806 9.469 5.529 1.00 0.00 H new ATOM 57 N VAL A 4 -6.326 4.433 5.551 1.00 0.00 N ATOM 58 CA VAL A 4 -6.191 2.984 5.457 1.00 0.00 C ATOM 59 C VAL A 4 -5.214 2.665 4.334 1.00 0.00 C ATOM 60 O VAL A 4 -4.623 1.587 4.277 1.00 0.00 O ATOM 61 CB VAL A 4 -7.541 2.293 5.183 1.00 0.00 C ATOM 62 CG1 VAL A 4 -7.407 0.784 5.320 1.00 0.00 C ATOM 63 CG2 VAL A 4 -8.617 2.828 6.119 1.00 0.00 C ATOM 0 H VAL A 4 -7.281 4.782 5.468 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.824 2.607 6.412 1.00 0.00 H new ATOM 0 HB VAL A 4 -7.840 2.516 4.159 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.370 0.314 5.123 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -6.671 0.418 4.604 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -7.083 0.538 6.331 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -9.563 2.328 5.910 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -8.327 2.639 7.153 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -8.732 3.901 5.965 1.00 0.00 H new ATOM 73 N PHE A 5 -5.038 3.657 3.464 1.00 0.00 N ATOM 74 CA PHE A 5 -4.124 3.584 2.341 1.00 0.00 C ATOM 75 C PHE A 5 -2.810 2.941 2.749 1.00 0.00 C ATOM 76 O PHE A 5 -2.157 2.267 1.956 1.00 0.00 O ATOM 77 CB PHE A 5 -3.871 5.000 1.825 1.00 0.00 C ATOM 78 CG PHE A 5 -3.276 5.045 0.447 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.922 4.443 -0.621 1.00 0.00 C ATOM 80 CD2 PHE A 5 -2.071 5.690 0.219 1.00 0.00 C ATOM 81 CE1 PHE A 5 -3.377 4.483 -1.890 1.00 0.00 C ATOM 82 CE2 PHE A 5 -1.521 5.733 -1.048 1.00 0.00 C ATOM 83 CZ PHE A 5 -2.175 5.129 -2.104 1.00 0.00 C ATOM 0 H PHE A 5 -5.537 4.545 3.526 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.568 2.970 1.558 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.812 5.549 1.822 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.203 5.515 2.516 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.862 3.937 -0.460 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.556 6.165 1.041 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.890 4.010 -2.714 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.581 6.238 -1.212 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.747 5.162 -3.095 1.00 0.00 H new ATOM 93 N LYS A 6 -2.442 3.157 3.999 1.00 0.00 N ATOM 94 CA LYS A 6 -1.212 2.601 4.544 1.00 0.00 C ATOM 95 C LYS A 6 -1.237 1.083 4.449 1.00 0.00 C ATOM 96 O LYS A 6 -0.276 0.465 3.992 1.00 0.00 O ATOM 97 CB LYS A 6 -1.022 3.035 5.999 1.00 0.00 C ATOM 98 CG LYS A 6 0.352 2.701 6.558 1.00 0.00 C ATOM 99 CD LYS A 6 0.412 2.922 8.062 1.00 0.00 C ATOM 100 CE LYS A 6 0.510 1.606 8.818 1.00 0.00 C ATOM 101 NZ LYS A 6 -0.776 0.855 8.795 1.00 0.00 N ATOM 0 H LYS A 6 -2.980 3.717 4.661 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.373 2.979 3.959 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.184 4.110 6.073 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.782 2.555 6.615 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.595 1.663 6.332 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.105 3.319 6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.272 3.546 8.305 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.477 3.463 8.386 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.297 0.993 8.378 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.798 1.801 9.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.667 -0.036 9.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.522 1.430 9.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.038 0.646 7.811 1.00 0.00 H new ATOM 115 N ARG A 7 -2.351 0.487 4.864 1.00 0.00 N ATOM 116 CA ARG A 7 -2.496 -0.960 4.798 1.00 0.00 C ATOM 117 C ARG A 7 -2.426 -1.413 3.349 1.00 0.00 C ATOM 118 O ARG A 7 -1.769 -2.402 3.024 1.00 0.00 O ATOM 119 CB ARG A 7 -3.817 -1.403 5.424 1.00 0.00 C ATOM 120 CG ARG A 7 -3.777 -1.483 6.941 1.00 0.00 C ATOM 121 CD ARG A 7 -5.114 -1.929 7.511 1.00 0.00 C ATOM 122 NE ARG A 7 -5.126 -3.355 7.830 1.00 0.00 N ATOM 123 CZ ARG A 7 -4.370 -3.909 8.776 1.00 0.00 C ATOM 124 NH1 ARG A 7 -3.541 -3.162 9.495 1.00 0.00 N ATOM 125 NH2 ARG A 7 -4.444 -5.213 9.004 1.00 0.00 N ATOM 0 H ARG A 7 -3.158 0.980 5.246 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.683 -1.419 5.361 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.601 -0.707 5.126 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.089 -2.380 5.024 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.998 -2.180 7.249 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.512 -0.508 7.351 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.334 -1.355 8.411 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.905 -1.712 6.793 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.750 -3.961 7.297 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.481 -2.158 9.324 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.964 -3.592 10.218 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.080 -5.791 8.455 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.865 -5.638 9.728 1.00 0.00 H new ATOM 139 N LEU A 8 -3.090 -0.662 2.475 1.00 0.00 N ATOM 140 CA LEU A 8 -3.082 -0.969 1.055 1.00 0.00 C ATOM 141 C LEU A 8 -1.670 -0.817 0.514 1.00 0.00 C ATOM 142 O LEU A 8 -1.202 -1.638 -0.274 1.00 0.00 O ATOM 143 CB LEU A 8 -4.040 -0.047 0.298 1.00 0.00 C ATOM 144 CG LEU A 8 -5.514 -0.187 0.682 1.00 0.00 C ATOM 145 CD1 LEU A 8 -6.305 1.024 0.212 1.00 0.00 C ATOM 146 CD2 LEU A 8 -6.097 -1.465 0.098 1.00 0.00 C ATOM 0 H LEU A 8 -3.638 0.160 2.728 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.416 -1.997 0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.734 0.986 0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.939 -0.241 -0.770 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.583 -0.242 1.768 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.351 0.907 0.494 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.903 1.924 0.677 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.229 1.110 -0.872 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -7.146 -1.549 0.381 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.015 -1.439 -0.989 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -5.548 -2.324 0.483 1.00 0.00 H new ATOM 158 N GLU A 9 -0.987 0.234 0.962 1.00 0.00 N ATOM 159 CA GLU A 9 0.382 0.482 0.539 1.00 0.00 C ATOM 160 C GLU A 9 1.282 -0.671 0.969 1.00 0.00 C ATOM 161 O GLU A 9 2.288 -0.960 0.322 1.00 0.00 O ATOM 162 CB GLU A 9 0.895 1.797 1.127 1.00 0.00 C ATOM 163 CG GLU A 9 1.930 2.490 0.256 1.00 0.00 C ATOM 164 CD GLU A 9 3.333 2.386 0.821 1.00 0.00 C ATOM 165 OE1 GLU A 9 3.970 1.328 0.637 1.00 0.00 O ATOM 166 OE2 GLU A 9 3.794 3.363 1.449 1.00 0.00 O ATOM 0 H GLU A 9 -1.360 0.923 1.615 1.00 0.00 H new ATOM 0 HA GLU A 9 0.400 0.558 -0.548 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.052 2.470 1.280 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.329 1.602 2.108 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.911 2.052 -0.742 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.663 3.541 0.148 1.00 0.00 H new ATOM 173 N LYS A 10 0.905 -1.337 2.060 1.00 0.00 N ATOM 174 CA LYS A 10 1.675 -2.467 2.562 1.00 0.00 C ATOM 175 C LYS A 10 1.544 -3.654 1.615 1.00 0.00 C ATOM 176 O LYS A 10 2.532 -4.307 1.279 1.00 0.00 O ATOM 177 CB LYS A 10 1.203 -2.855 3.965 1.00 0.00 C ATOM 178 CG LYS A 10 2.065 -2.282 5.077 1.00 0.00 C ATOM 179 CD LYS A 10 3.072 -3.301 5.584 1.00 0.00 C ATOM 180 CE LYS A 10 3.904 -2.742 6.727 1.00 0.00 C ATOM 181 NZ LYS A 10 5.240 -2.274 6.265 1.00 0.00 N ATOM 0 H LYS A 10 0.075 -1.113 2.609 1.00 0.00 H new ATOM 0 HA LYS A 10 2.724 -2.175 2.618 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.176 -2.515 4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.193 -3.942 4.048 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.591 -1.400 4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.429 -1.957 5.900 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.548 -4.196 5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.729 -3.602 4.768 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.370 -1.914 7.193 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.032 -3.509 7.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.776 -1.900 7.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.760 -3.070 5.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.119 -1.524 5.554 1.00 0.00 H new ATOM 195 N SER A 11 0.315 -3.921 1.183 1.00 0.00 N ATOM 196 CA SER A 11 0.049 -5.023 0.267 1.00 0.00 C ATOM 197 C SER A 11 0.607 -4.719 -1.120 1.00 0.00 C ATOM 198 O SER A 11 0.955 -5.630 -1.872 1.00 0.00 O ATOM 199 CB SER A 11 -1.455 -5.287 0.177 1.00 0.00 C ATOM 200 OG SER A 11 -1.721 -6.668 0.003 1.00 0.00 O ATOM 0 H SER A 11 -0.512 -3.389 1.453 1.00 0.00 H new ATOM 0 HA SER A 11 0.544 -5.914 0.653 1.00 0.00 H new ATOM 0 HB2 SER A 11 -1.945 -4.930 1.083 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.877 -4.724 -0.656 1.00 0.00 H new ATOM 0 HG SER A 11 -2.689 -6.811 -0.050 1.00 0.00 H new ATOM 206 N PHE A 12 0.688 -3.433 -1.454 1.00 0.00 N ATOM 207 CA PHE A 12 1.202 -3.009 -2.752 1.00 0.00 C ATOM 208 C PHE A 12 2.731 -2.950 -2.758 1.00 0.00 C ATOM 209 O PHE A 12 3.336 -2.542 -3.749 1.00 0.00 O ATOM 210 CB PHE A 12 0.626 -1.640 -3.125 1.00 0.00 C ATOM 211 CG PHE A 12 -0.121 -1.638 -4.428 1.00 0.00 C ATOM 212 CD1 PHE A 12 -1.374 -2.220 -4.525 1.00 0.00 C ATOM 213 CD2 PHE A 12 0.432 -1.052 -5.556 1.00 0.00 C ATOM 214 CE1 PHE A 12 -2.063 -2.218 -5.723 1.00 0.00 C ATOM 215 CE2 PHE A 12 -0.253 -1.048 -6.757 1.00 0.00 C ATOM 216 CZ PHE A 12 -1.502 -1.631 -6.840 1.00 0.00 C ATOM 0 H PHE A 12 0.404 -2.667 -0.843 1.00 0.00 H new ATOM 0 HA PHE A 12 0.890 -3.747 -3.491 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.043 -1.308 -2.331 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.439 -0.916 -3.180 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.818 -2.681 -3.655 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.408 -0.594 -5.496 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.039 -2.675 -5.786 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.188 -0.589 -7.629 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.039 -1.628 -7.777 1.00 0.00 H new ATOM 226 N SER A 13 3.353 -3.357 -1.652 1.00 0.00 N ATOM 227 CA SER A 13 4.808 -3.345 -1.547 1.00 0.00 C ATOM 228 C SER A 13 5.444 -4.159 -2.670 1.00 0.00 C ATOM 229 O SER A 13 6.493 -3.791 -3.199 1.00 0.00 O ATOM 230 CB SER A 13 5.246 -3.898 -0.190 1.00 0.00 C ATOM 231 OG SER A 13 6.600 -3.576 0.079 1.00 0.00 O ATOM 0 H SER A 13 2.872 -3.698 -0.820 1.00 0.00 H new ATOM 0 HA SER A 13 5.144 -2.312 -1.638 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.609 -3.490 0.595 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.117 -4.980 -0.176 1.00 0.00 H new ATOM 0 HG SER A 13 6.855 -3.939 0.953 1.00 0.00 H new ATOM 237 N LYS A 14 4.801 -5.265 -3.030 1.00 0.00 N ATOM 238 CA LYS A 14 5.303 -6.129 -4.092 1.00 0.00 C ATOM 239 C LYS A 14 5.372 -5.376 -5.417 1.00 0.00 C ATOM 240 O LYS A 14 6.315 -5.544 -6.190 1.00 0.00 O ATOM 241 CB LYS A 14 4.411 -7.365 -4.236 1.00 0.00 C ATOM 242 CG LYS A 14 4.966 -8.599 -3.543 1.00 0.00 C ATOM 243 CD LYS A 14 4.451 -9.877 -4.186 1.00 0.00 C ATOM 244 CE LYS A 14 5.082 -11.109 -3.560 1.00 0.00 C ATOM 245 NZ LYS A 14 4.569 -11.359 -2.184 1.00 0.00 N ATOM 0 H LYS A 14 3.932 -5.584 -2.602 1.00 0.00 H new ATOM 0 HA LYS A 14 6.310 -6.448 -3.824 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.425 -7.141 -3.828 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.275 -7.583 -5.295 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.055 -8.582 -3.585 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.687 -8.582 -2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.367 -9.928 -4.079 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.666 -9.860 -5.254 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.880 -11.978 -4.186 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.164 -10.985 -3.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.024 -12.208 -1.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.784 -10.541 -1.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.540 -11.503 -2.218 1.00 0.00 H new ATOM 259 N ILE A 15 4.366 -4.546 -5.672 1.00 0.00 N ATOM 260 CA ILE A 15 4.312 -3.767 -6.902 1.00 0.00 C ATOM 261 C ILE A 15 5.147 -2.497 -6.784 1.00 0.00 C ATOM 262 O ILE A 15 5.709 -2.017 -7.769 1.00 0.00 O ATOM 263 CB ILE A 15 2.864 -3.383 -7.261 1.00 0.00 C ATOM 264 CG1 ILE A 15 1.948 -4.605 -7.162 1.00 0.00 C ATOM 265 CG2 ILE A 15 2.805 -2.781 -8.657 1.00 0.00 C ATOM 266 CD1 ILE A 15 0.492 -4.292 -7.428 1.00 0.00 C ATOM 0 H ILE A 15 3.577 -4.396 -5.043 1.00 0.00 H new ATOM 0 HA ILE A 15 4.720 -4.396 -7.693 1.00 0.00 H new ATOM 0 HB ILE A 15 2.516 -2.634 -6.549 1.00 0.00 H new ATOM 0 HG12 ILE A 15 2.285 -5.360 -7.873 1.00 0.00 H new ATOM 0 HG13 ILE A 15 2.042 -5.040 -6.167 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.775 -2.515 -8.895 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.428 -1.888 -8.695 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.169 -3.508 -9.383 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.098 -5.204 -7.341 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.139 -3.560 -6.701 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.385 -3.886 -8.434 1.00 0.00 H new ATOM 278 N GLN A 16 5.224 -1.956 -5.572 1.00 0.00 N ATOM 279 CA GLN A 16 5.992 -0.741 -5.324 1.00 0.00 C ATOM 280 C GLN A 16 7.469 -0.958 -5.637 1.00 0.00 C ATOM 281 O GLN A 16 8.160 -0.043 -6.085 1.00 0.00 O ATOM 282 CB GLN A 16 5.823 -0.296 -3.869 1.00 0.00 C ATOM 283 CG GLN A 16 5.552 1.192 -3.716 1.00 0.00 C ATOM 284 CD GLN A 16 6.801 1.981 -3.376 1.00 0.00 C ATOM 285 OE1 GLN A 16 7.859 1.408 -3.113 1.00 0.00 O ATOM 286 NE2 GLN A 16 6.685 3.304 -3.379 1.00 0.00 N ATOM 0 H GLN A 16 4.764 -2.340 -4.747 1.00 0.00 H new ATOM 0 HA GLN A 16 5.613 0.042 -5.981 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.002 -0.855 -3.420 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.725 -0.552 -3.312 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.125 1.577 -4.642 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.807 1.343 -2.935 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.789 3.737 -3.603 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.492 3.887 -3.158 1.00 0.00 H new ATOM 295 N ASN A 17 7.947 -2.175 -5.397 1.00 0.00 N ATOM 296 CA ASN A 17 9.342 -2.512 -5.653 1.00 0.00 C ATOM 297 C ASN A 17 9.591 -2.700 -7.147 1.00 0.00 C ATOM 298 O ASN A 17 10.603 -2.246 -7.680 1.00 0.00 O ATOM 299 CB ASN A 17 9.730 -3.782 -4.892 1.00 0.00 C ATOM 300 CG ASN A 17 10.995 -3.604 -4.076 1.00 0.00 C ATOM 301 OD1 ASN A 17 12.040 -3.223 -4.604 1.00 0.00 O ATOM 302 ND2 ASN A 17 10.907 -3.881 -2.780 1.00 0.00 N ATOM 0 H ASN A 17 7.389 -2.944 -5.026 1.00 0.00 H new ATOM 0 HA ASN A 17 9.961 -1.686 -5.303 1.00 0.00 H new ATOM 0 HB2 ASN A 17 8.912 -4.070 -4.231 1.00 0.00 H new ATOM 0 HB3 ASN A 17 9.870 -4.598 -5.601 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.726 -3.781 -2.180 1.00 0.00 H new ATOM 0 HD22 ASN A 17 10.020 -4.194 -2.384 1.00 0.00 H new ATOM 309 N ASP A 18 8.660 -3.373 -7.816 1.00 0.00 N ATOM 310 CA ASP A 18 8.778 -3.621 -9.248 1.00 0.00 C ATOM 311 C ASP A 18 8.357 -2.394 -10.049 1.00 0.00 C ATOM 312 O ASP A 18 7.241 -1.896 -9.902 1.00 0.00 O ATOM 313 CB ASP A 18 7.924 -4.825 -9.650 1.00 0.00 C ATOM 314 CG ASP A 18 8.578 -5.663 -10.731 1.00 0.00 C ATOM 315 OD1 ASP A 18 9.824 -5.654 -10.817 1.00 0.00 O ATOM 316 OD2 ASP A 18 7.844 -6.328 -11.492 1.00 0.00 O ATOM 0 H ASP A 18 7.816 -3.756 -7.389 1.00 0.00 H new ATOM 0 HA ASP A 18 9.823 -3.836 -9.470 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.741 -5.446 -8.773 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.953 -4.477 -10.002 1.00 0.00 H new ATOM 321 N LYS A 19 9.259 -1.911 -10.898 1.00 0.00 N ATOM 322 CA LYS A 19 8.981 -0.741 -11.724 1.00 0.00 C ATOM 323 C LYS A 19 7.932 -1.060 -12.784 1.00 0.00 C ATOM 324 O LYS A 19 8.186 -1.826 -13.714 1.00 0.00 O ATOM 325 CB LYS A 19 10.266 -0.247 -12.392 1.00 0.00 C ATOM 326 CG LYS A 19 10.355 1.268 -12.492 1.00 0.00 C ATOM 327 CD LYS A 19 11.586 1.805 -11.778 1.00 0.00 C ATOM 328 CE LYS A 19 12.229 2.943 -12.554 1.00 0.00 C ATOM 329 NZ LYS A 19 13.100 3.784 -11.688 1.00 0.00 N ATOM 0 H LYS A 19 10.188 -2.311 -11.032 1.00 0.00 H new ATOM 0 HA LYS A 19 8.590 0.045 -11.078 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.123 -0.617 -11.830 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.333 -0.674 -13.393 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.385 1.563 -13.541 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.459 1.715 -12.060 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.308 2.153 -10.783 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.309 1.001 -11.643 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.819 2.535 -13.375 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.451 3.564 -12.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.519 4.548 -12.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.533 4.195 -10.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.858 3.197 -11.284 1.00 0.00 H new HETATM 343 N NH2 A 20 6.752 -0.469 -12.641 1.00 0.00 N TER 346 NH2 A 20