USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 195 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -123:sc= 0.107 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -148:sc= -0.316 (180deg=-1.41!) 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= -0.0915 K(o=-0.092,f=-0.59) USER MOD Single : A 17 ASN : amide:sc= -0.137 X(o=-0.14,f=-0.013) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.475 -9.738 -6.582 1.00 0.00 N ATOM 2 CA ALA A 1 8.879 -9.703 -6.096 1.00 0.00 C ATOM 3 C ALA A 1 8.954 -10.046 -4.613 1.00 0.00 C ATOM 4 O ALA A 1 7.945 -10.381 -3.991 1.00 0.00 O ATOM 5 CB ALA A 1 9.490 -8.334 -6.352 1.00 0.00 C ATOM 0 H1 ALA A 1 7.398 -10.408 -7.373 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.848 -10.041 -5.810 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.195 -8.789 -6.904 1.00 0.00 H new ATOM 0 HA ALA A 1 9.447 -10.453 -6.646 1.00 0.00 H new ATOM 0 HB1 ALA A 1 10.519 -8.321 -5.991 1.00 0.00 H new ATOM 0 HB2 ALA A 1 9.478 -8.124 -7.422 1.00 0.00 H new ATOM 0 HB3 ALA A 1 8.912 -7.574 -5.827 1.00 0.00 H new ATOM 13 N LYS A 2 10.155 -9.961 -4.051 1.00 0.00 N ATOM 14 CA LYS A 2 10.361 -10.263 -2.640 1.00 0.00 C ATOM 15 C LYS A 2 10.406 -8.984 -1.808 1.00 0.00 C ATOM 16 O LYS A 2 11.068 -8.929 -0.772 1.00 0.00 O ATOM 17 CB LYS A 2 11.657 -11.053 -2.450 1.00 0.00 C ATOM 18 CG LYS A 2 12.902 -10.289 -2.870 1.00 0.00 C ATOM 19 CD LYS A 2 13.602 -9.663 -1.675 1.00 0.00 C ATOM 20 CE LYS A 2 15.109 -9.617 -1.872 1.00 0.00 C ATOM 21 NZ LYS A 2 15.758 -10.904 -1.499 1.00 0.00 N ATOM 0 H LYS A 2 11.000 -9.685 -4.551 1.00 0.00 H new ATOM 0 HA LYS A 2 9.520 -10.867 -2.299 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.750 -11.335 -1.401 1.00 0.00 H new ATOM 0 HB3 LYS A 2 11.597 -11.977 -3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.588 -10.963 -3.383 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.629 -9.510 -3.582 1.00 0.00 H new ATOM 0 HD2 LYS A 2 13.224 -8.653 -1.519 1.00 0.00 H new ATOM 0 HD3 LYS A 2 13.369 -10.233 -0.776 1.00 0.00 H new ATOM 0 HE2 LYS A 2 15.332 -9.387 -2.914 1.00 0.00 H new ATOM 0 HE3 LYS A 2 15.529 -8.811 -1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.785 -10.831 -1.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.567 -11.112 -0.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.376 -11.670 -2.090 1.00 0.00 H new ATOM 35 N LYS A 3 9.696 -7.959 -2.268 1.00 0.00 N ATOM 36 CA LYS A 3 9.654 -6.683 -1.564 1.00 0.00 C ATOM 37 C LYS A 3 8.550 -5.800 -2.106 1.00 0.00 C ATOM 38 O LYS A 3 8.669 -4.575 -2.129 1.00 0.00 O ATOM 39 CB LYS A 3 11.003 -5.969 -1.658 1.00 0.00 C ATOM 40 CG LYS A 3 11.265 -5.011 -0.508 1.00 0.00 C ATOM 41 CD LYS A 3 12.754 -4.794 -0.291 1.00 0.00 C ATOM 42 CE LYS A 3 13.016 -3.605 0.619 1.00 0.00 C ATOM 43 NZ LYS A 3 13.386 -2.386 -0.152 1.00 0.00 N ATOM 0 H LYS A 3 9.143 -7.987 -3.124 1.00 0.00 H new ATOM 0 HA LYS A 3 9.443 -6.886 -0.514 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.798 -6.714 -1.688 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.048 -5.417 -2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.783 -4.055 -0.713 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.817 -5.405 0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.194 -5.691 0.145 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.243 -4.633 -1.252 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.127 -3.401 1.215 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.817 -3.851 1.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.556 -1.598 0.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.249 -2.572 -0.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.611 -2.136 -0.799 1.00 0.00 H new ATOM 57 N VAL A 4 7.447 -6.430 -2.477 1.00 0.00 N ATOM 58 CA VAL A 4 6.284 -5.693 -2.945 1.00 0.00 C ATOM 59 C VAL A 4 5.729 -4.898 -1.770 1.00 0.00 C ATOM 60 O VAL A 4 4.899 -4.001 -1.926 1.00 0.00 O ATOM 61 CB VAL A 4 5.193 -6.629 -3.502 1.00 0.00 C ATOM 62 CG1 VAL A 4 4.760 -7.637 -2.448 1.00 0.00 C ATOM 63 CG2 VAL A 4 4.003 -5.824 -4.003 1.00 0.00 C ATOM 0 H VAL A 4 7.332 -7.443 -2.464 1.00 0.00 H new ATOM 0 HA VAL A 4 6.587 -5.034 -3.759 1.00 0.00 H new ATOM 0 HB VAL A 4 5.610 -7.180 -4.345 1.00 0.00 H new ATOM 0 HG11 VAL A 4 3.990 -8.288 -2.862 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.618 -8.237 -2.145 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.362 -7.109 -1.581 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.243 -6.502 -4.392 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.584 -5.243 -3.181 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.328 -5.149 -4.795 1.00 0.00 H new ATOM 73 N PHE A 5 6.233 -5.251 -0.586 1.00 0.00 N ATOM 74 CA PHE A 5 5.868 -4.624 0.670 1.00 0.00 C ATOM 75 C PHE A 5 5.763 -3.113 0.541 1.00 0.00 C ATOM 76 O PHE A 5 4.983 -2.466 1.239 1.00 0.00 O ATOM 77 CB PHE A 5 6.918 -5.003 1.717 1.00 0.00 C ATOM 78 CG PHE A 5 6.592 -4.529 3.104 1.00 0.00 C ATOM 79 CD1 PHE A 5 5.519 -5.064 3.799 1.00 0.00 C ATOM 80 CD2 PHE A 5 7.360 -3.550 3.713 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.218 -4.629 5.076 1.00 0.00 C ATOM 82 CE2 PHE A 5 7.064 -3.112 4.989 1.00 0.00 C ATOM 83 CZ PHE A 5 5.991 -3.652 5.672 1.00 0.00 C ATOM 0 H PHE A 5 6.920 -5.997 -0.479 1.00 0.00 H new ATOM 0 HA PHE A 5 4.883 -4.980 0.972 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.029 -6.087 1.731 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.881 -4.588 1.419 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.912 -5.829 3.338 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.200 -3.124 3.184 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.379 -5.053 5.607 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.671 -2.348 5.453 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.757 -3.311 6.670 1.00 0.00 H new ATOM 93 N LYS A 6 6.544 -2.569 -0.365 1.00 0.00 N ATOM 94 CA LYS A 6 6.544 -1.133 -0.614 1.00 0.00 C ATOM 95 C LYS A 6 5.217 -0.711 -1.220 1.00 0.00 C ATOM 96 O LYS A 6 4.586 0.240 -0.759 1.00 0.00 O ATOM 97 CB LYS A 6 7.697 -0.746 -1.543 1.00 0.00 C ATOM 98 CG LYS A 6 8.368 0.565 -1.167 1.00 0.00 C ATOM 99 CD LYS A 6 9.682 0.334 -0.436 1.00 0.00 C ATOM 100 CE LYS A 6 10.831 1.076 -1.102 1.00 0.00 C ATOM 101 NZ LYS A 6 12.065 1.051 -0.269 1.00 0.00 N ATOM 0 H LYS A 6 7.193 -3.097 -0.948 1.00 0.00 H new ATOM 0 HA LYS A 6 6.681 -0.616 0.336 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.442 -1.541 -1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.321 -0.673 -2.564 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.550 1.152 -2.067 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.698 1.149 -0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 6 9.586 0.664 0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.903 -0.733 -0.412 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.039 0.626 -2.073 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.538 2.110 -1.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.824 1.567 -0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.874 1.503 0.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.360 0.066 -0.115 1.00 0.00 H new ATOM 115 N ARG A 7 4.785 -1.437 -2.244 1.00 0.00 N ATOM 116 CA ARG A 7 3.517 -1.147 -2.892 1.00 0.00 C ATOM 117 C ARG A 7 2.381 -1.290 -1.888 1.00 0.00 C ATOM 118 O ARG A 7 1.376 -0.583 -1.962 1.00 0.00 O ATOM 119 CB ARG A 7 3.292 -2.083 -4.080 1.00 0.00 C ATOM 120 CG ARG A 7 3.356 -1.382 -5.427 1.00 0.00 C ATOM 121 CD ARG A 7 3.660 -2.360 -6.550 1.00 0.00 C ATOM 122 NE ARG A 7 2.444 -2.954 -7.101 1.00 0.00 N ATOM 123 CZ ARG A 7 1.607 -2.311 -7.913 1.00 0.00 C ATOM 124 NH1 ARG A 7 1.852 -1.057 -8.272 1.00 0.00 N ATOM 125 NH2 ARG A 7 0.522 -2.923 -8.367 1.00 0.00 N ATOM 0 H ARG A 7 5.293 -2.227 -2.641 1.00 0.00 H new ATOM 0 HA ARG A 7 3.540 -0.122 -3.263 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.041 -2.874 -4.056 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.319 -2.562 -3.975 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.407 -0.883 -5.624 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.123 -0.608 -5.400 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.203 -1.845 -7.342 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.313 -3.149 -6.177 1.00 0.00 H new ATOM 0 HE ARG A 7 2.223 -3.917 -6.849 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.685 -0.581 -7.926 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.207 -0.569 -8.894 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.328 -3.887 -8.094 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.119 -2.430 -8.989 1.00 0.00 H new ATOM 139 N LEU A 8 2.558 -2.206 -0.937 1.00 0.00 N ATOM 140 CA LEU A 8 1.557 -2.433 0.093 1.00 0.00 C ATOM 141 C LEU A 8 1.383 -1.179 0.938 1.00 0.00 C ATOM 142 O LEU A 8 0.275 -0.856 1.366 1.00 0.00 O ATOM 143 CB LEU A 8 1.958 -3.616 0.978 1.00 0.00 C ATOM 144 CG LEU A 8 0.826 -4.591 1.305 1.00 0.00 C ATOM 145 CD1 LEU A 8 0.558 -5.512 0.124 1.00 0.00 C ATOM 146 CD2 LEU A 8 1.162 -5.400 2.549 1.00 0.00 C ATOM 0 H LEU A 8 3.384 -2.799 -0.862 1.00 0.00 H new ATOM 0 HA LEU A 8 0.608 -2.668 -0.389 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.759 -4.165 0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.366 -3.230 1.912 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.078 -4.016 1.504 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.250 -6.199 0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.273 -4.917 -0.744 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.459 -6.081 -0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.345 -6.088 2.767 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.078 -5.966 2.379 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.304 -4.726 3.394 1.00 0.00 H new ATOM 158 N GLU A 9 2.484 -0.465 1.165 1.00 0.00 N ATOM 159 CA GLU A 9 2.437 0.762 1.947 1.00 0.00 C ATOM 160 C GLU A 9 1.709 1.850 1.171 1.00 0.00 C ATOM 161 O GLU A 9 1.004 2.674 1.752 1.00 0.00 O ATOM 162 CB GLU A 9 3.850 1.225 2.306 1.00 0.00 C ATOM 163 CG GLU A 9 4.553 0.316 3.301 1.00 0.00 C ATOM 164 CD GLU A 9 5.340 1.090 4.341 1.00 0.00 C ATOM 165 OE1 GLU A 9 6.282 1.814 3.955 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.013 0.974 5.540 1.00 0.00 O ATOM 0 H GLU A 9 3.411 -0.715 0.820 1.00 0.00 H new ATOM 0 HA GLU A 9 1.894 0.563 2.871 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.447 1.284 1.396 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.799 2.232 2.719 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.814 -0.310 3.801 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.226 -0.353 2.764 1.00 0.00 H new ATOM 173 N LYS A 10 1.871 1.835 -0.148 1.00 0.00 N ATOM 174 CA LYS A 10 1.211 2.810 -1.003 1.00 0.00 C ATOM 175 C LYS A 10 -0.285 2.540 -1.040 1.00 0.00 C ATOM 176 O LYS A 10 -1.095 3.464 -1.117 1.00 0.00 O ATOM 177 CB LYS A 10 1.791 2.765 -2.418 1.00 0.00 C ATOM 178 CG LYS A 10 3.219 3.277 -2.507 1.00 0.00 C ATOM 179 CD LYS A 10 3.519 3.853 -3.882 1.00 0.00 C ATOM 180 CE LYS A 10 4.384 5.099 -3.787 1.00 0.00 C ATOM 181 NZ LYS A 10 3.822 6.095 -2.832 1.00 0.00 N ATOM 0 H LYS A 10 2.452 1.160 -0.645 1.00 0.00 H new ATOM 0 HA LYS A 10 1.382 3.805 -0.593 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.759 1.738 -2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.159 3.358 -3.080 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.380 4.042 -1.748 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.912 2.464 -2.293 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.025 3.103 -4.489 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.584 4.095 -4.388 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.389 4.820 -3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.475 5.554 -4.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.056 7.056 -3.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.789 5.988 -2.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.228 5.938 -1.888 1.00 0.00 H new ATOM 195 N LEU A 11 -0.646 1.262 -0.967 1.00 0.00 N ATOM 196 CA LEU A 11 -2.045 0.867 -0.973 1.00 0.00 C ATOM 197 C LEU A 11 -2.729 1.356 0.297 1.00 0.00 C ATOM 198 O LEU A 11 -3.911 1.698 0.286 1.00 0.00 O ATOM 199 CB LEU A 11 -2.171 -0.654 -1.094 1.00 0.00 C ATOM 200 CG LEU A 11 -3.126 -1.140 -2.185 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.832 -2.588 -2.545 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.571 -0.982 -1.736 1.00 0.00 C ATOM 0 H LEU A 11 0.012 0.486 -0.903 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.534 1.322 -1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.182 -1.071 -1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.505 -1.053 -0.136 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.974 -0.529 -3.075 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.521 -2.917 -3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.808 -2.672 -2.909 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.956 -3.215 -1.662 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.237 -1.333 -2.524 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.737 -1.569 -0.833 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.775 0.069 -1.529 1.00 0.00 H new ATOM 214 N PHE A 12 -1.970 1.397 1.389 1.00 0.00 N ATOM 215 CA PHE A 12 -2.499 1.857 2.665 1.00 0.00 C ATOM 216 C PHE A 12 -2.875 3.332 2.581 1.00 0.00 C ATOM 217 O PHE A 12 -3.844 3.773 3.201 1.00 0.00 O ATOM 218 CB PHE A 12 -1.473 1.636 3.778 1.00 0.00 C ATOM 219 CG PHE A 12 -2.066 1.078 5.041 1.00 0.00 C ATOM 220 CD1 PHE A 12 -2.351 -0.274 5.150 1.00 0.00 C ATOM 221 CD2 PHE A 12 -2.339 1.905 6.118 1.00 0.00 C ATOM 222 CE1 PHE A 12 -2.897 -0.790 6.311 1.00 0.00 C ATOM 223 CE2 PHE A 12 -2.884 1.396 7.281 1.00 0.00 C ATOM 224 CZ PHE A 12 -3.164 0.046 7.377 1.00 0.00 C ATOM 0 H PHE A 12 -0.989 1.118 1.414 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.394 1.280 2.897 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.700 0.957 3.418 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.984 2.584 4.004 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.144 -0.932 4.319 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.123 2.961 6.048 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.114 -1.845 6.384 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.091 2.052 8.114 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.591 -0.354 8.285 1.00 0.00 H new ATOM 234 N SER A 13 -2.108 4.091 1.803 1.00 0.00 N ATOM 235 CA SER A 13 -2.371 5.514 1.633 1.00 0.00 C ATOM 236 C SER A 13 -3.692 5.725 0.906 1.00 0.00 C ATOM 237 O SER A 13 -4.413 6.686 1.173 1.00 0.00 O ATOM 238 CB SER A 13 -1.233 6.181 0.859 1.00 0.00 C ATOM 239 OG SER A 13 -0.263 6.721 1.740 1.00 0.00 O ATOM 0 H SER A 13 -1.302 3.744 1.282 1.00 0.00 H new ATOM 0 HA SER A 13 -2.436 5.972 2.620 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.763 5.453 0.198 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.635 6.973 0.226 1.00 0.00 H new ATOM 0 HG SER A 13 0.454 7.140 1.220 1.00 0.00 H new ATOM 245 N LYS A 14 -4.010 4.814 -0.009 1.00 0.00 N ATOM 246 CA LYS A 14 -5.252 4.898 -0.764 1.00 0.00 C ATOM 247 C LYS A 14 -6.442 4.657 0.154 1.00 0.00 C ATOM 248 O LYS A 14 -7.488 5.289 0.011 1.00 0.00 O ATOM 249 CB LYS A 14 -5.255 3.883 -1.908 1.00 0.00 C ATOM 250 CG LYS A 14 -6.346 4.129 -2.938 1.00 0.00 C ATOM 251 CD LYS A 14 -6.066 3.385 -4.234 1.00 0.00 C ATOM 252 CE LYS A 14 -5.466 4.303 -5.286 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.510 4.899 -6.165 1.00 0.00 N ATOM 0 H LYS A 14 -3.425 4.012 -0.244 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.331 5.899 -1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.285 3.906 -2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.377 2.882 -1.494 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.307 3.810 -2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.423 5.197 -3.140 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.383 2.558 -4.039 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.992 2.952 -4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.906 5.100 -4.796 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.756 3.743 -5.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.059 5.518 -6.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.028 4.140 -6.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.173 5.455 -5.588 1.00 0.00 H new ATOM 267 N ILE A 15 -6.269 3.747 1.108 1.00 0.00 N ATOM 268 CA ILE A 15 -7.326 3.439 2.059 1.00 0.00 C ATOM 269 C ILE A 15 -7.592 4.636 2.961 1.00 0.00 C ATOM 270 O ILE A 15 -8.722 4.864 3.391 1.00 0.00 O ATOM 271 CB ILE A 15 -6.971 2.215 2.926 1.00 0.00 C ATOM 272 CG1 ILE A 15 -6.603 1.024 2.039 1.00 0.00 C ATOM 273 CG2 ILE A 15 -8.133 1.860 3.844 1.00 0.00 C ATOM 274 CD1 ILE A 15 -6.118 -0.182 2.813 1.00 0.00 C ATOM 0 H ILE A 15 -5.410 3.213 1.241 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.222 3.205 1.484 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.108 2.464 3.544 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.473 0.740 1.448 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.827 1.331 1.337 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.867 0.994 4.450 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.353 2.705 4.496 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.013 1.627 3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.876 -0.987 2.119 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.228 0.085 3.383 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.900 -0.515 3.496 1.00 0.00 H new ATOM 286 N GLN A 16 -6.542 5.406 3.235 1.00 0.00 N ATOM 287 CA GLN A 16 -6.667 6.588 4.076 1.00 0.00 C ATOM 288 C GLN A 16 -7.474 7.664 3.360 1.00 0.00 C ATOM 289 O GLN A 16 -8.206 8.427 3.990 1.00 0.00 O ATOM 290 CB GLN A 16 -5.285 7.128 4.447 1.00 0.00 C ATOM 291 CG GLN A 16 -4.478 6.183 5.322 1.00 0.00 C ATOM 292 CD GLN A 16 -3.795 6.896 6.473 1.00 0.00 C ATOM 293 OE1 GLN A 16 -3.466 8.079 6.379 1.00 0.00 O ATOM 294 NE2 GLN A 16 -3.577 6.177 7.568 1.00 0.00 N ATOM 0 H GLN A 16 -5.599 5.232 2.887 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.189 6.307 4.990 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.726 7.331 3.533 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.403 8.079 4.966 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.136 5.409 5.718 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.726 5.682 4.712 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.866 5.200 7.602 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.120 6.602 8.375 1.00 0.00 H new ATOM 303 N ASN A 17 -7.342 7.711 2.038 1.00 0.00 N ATOM 304 CA ASN A 17 -8.069 8.686 1.236 1.00 0.00 C ATOM 305 C ASN A 17 -9.554 8.338 1.192 1.00 0.00 C ATOM 306 O ASN A 17 -10.403 9.213 1.026 1.00 0.00 O ATOM 307 CB ASN A 17 -7.497 8.741 -0.183 1.00 0.00 C ATOM 308 CG ASN A 17 -6.822 10.065 -0.484 1.00 0.00 C ATOM 309 OD1 ASN A 17 -5.670 10.105 -0.916 1.00 0.00 O ATOM 310 ND2 ASN A 17 -7.539 11.160 -0.257 1.00 0.00 N ATOM 0 H ASN A 17 -6.740 7.087 1.502 1.00 0.00 H new ATOM 0 HA ASN A 17 -7.954 9.667 1.697 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.778 7.932 -0.314 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.299 8.574 -0.902 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.138 12.080 -0.441 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.491 11.081 0.102 1.00 0.00 H new ATOM 317 N TRP A 18 -9.858 7.051 1.344 1.00 0.00 N ATOM 318 CA TRP A 18 -11.238 6.584 1.326 1.00 0.00 C ATOM 319 C TRP A 18 -11.902 6.803 2.682 1.00 0.00 C ATOM 320 O TRP A 18 -13.074 7.174 2.757 1.00 0.00 O ATOM 321 CB TRP A 18 -11.291 5.101 0.948 1.00 0.00 C ATOM 322 CG TRP A 18 -12.093 4.831 -0.288 1.00 0.00 C ATOM 323 CD1 TRP A 18 -13.257 5.439 -0.660 1.00 0.00 C ATOM 324 CD2 TRP A 18 -11.789 3.881 -1.316 1.00 0.00 C ATOM 325 NE1 TRP A 18 -13.696 4.925 -1.856 1.00 0.00 N ATOM 326 CE2 TRP A 18 -12.812 3.967 -2.279 1.00 0.00 C ATOM 327 CE3 TRP A 18 -10.751 2.967 -1.515 1.00 0.00 C ATOM 328 CZ2 TRP A 18 -12.827 3.174 -3.423 1.00 0.00 C ATOM 329 CZ3 TRP A 18 -10.767 2.179 -2.651 1.00 0.00 C ATOM 330 CH2 TRP A 18 -11.798 2.288 -3.593 1.00 0.00 C ATOM 0 H TRP A 18 -9.166 6.315 1.481 1.00 0.00 H new ATOM 0 HA TRP A 18 -11.783 7.160 0.579 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -10.275 4.735 0.800 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -11.716 4.537 1.778 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -13.759 6.211 -0.097 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -14.542 5.210 -2.349 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -9.951 2.878 -0.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -13.622 3.255 -4.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -9.971 1.467 -2.815 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -11.780 1.660 -4.471 1.00 0.00 H new ATOM 341 N LYS A 19 -11.147 6.572 3.752 1.00 0.00 N ATOM 342 CA LYS A 19 -11.666 6.746 5.104 1.00 0.00 C ATOM 343 C LYS A 19 -11.540 8.197 5.553 1.00 0.00 C ATOM 344 O LYS A 19 -10.556 8.871 5.247 1.00 0.00 O ATOM 345 CB LYS A 19 -10.928 5.829 6.081 1.00 0.00 C ATOM 346 CG LYS A 19 -9.442 6.129 6.195 1.00 0.00 C ATOM 347 CD LYS A 19 -8.941 5.924 7.616 1.00 0.00 C ATOM 348 CE LYS A 19 -9.525 6.954 8.569 1.00 0.00 C ATOM 349 NZ LYS A 19 -9.937 6.344 9.863 1.00 0.00 N ATOM 0 H LYS A 19 -10.175 6.264 3.709 1.00 0.00 H new ATOM 0 HA LYS A 19 -12.723 6.478 5.097 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.385 5.920 7.067 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.058 4.794 5.763 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.886 5.484 5.515 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.252 7.157 5.886 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.206 4.922 7.955 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.853 5.988 7.632 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.788 7.735 8.755 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.386 7.432 8.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.330 7.080 10.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.659 5.616 9.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.110 5.910 10.321 1.00 0.00 H new HETATM 363 N NH2 A 20 -12.542 8.677 6.282 1.00 0.00 N TER 366 NH2 A 20