USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 199 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 LYS N :NH3+ -161:sc= -0.0406 (180deg=-0.397) USER MOD Single : A 1 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 7 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.312) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -1.13 F(o=-1.6!,f=-1.1) USER MOD Single : A 16 SER OG : rot 180:sc= -0.158 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 175:sc= -0.0964 (180deg=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.583 -7.555 -10.665 1.00 0.00 N ATOM 2 CA LYS A 1 -11.572 -8.946 -10.130 1.00 0.00 C ATOM 3 C LYS A 1 -11.005 -8.962 -8.708 1.00 0.00 C ATOM 4 O LYS A 1 -11.696 -9.264 -7.757 1.00 0.00 O ATOM 5 CB LYS A 1 -10.663 -9.727 -11.077 1.00 0.00 C ATOM 6 CG LYS A 1 -11.383 -9.946 -12.409 1.00 0.00 C ATOM 7 CD LYS A 1 -10.875 -8.933 -13.436 1.00 0.00 C ATOM 8 CE LYS A 1 -10.285 -9.673 -14.638 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.444 -8.662 -15.338 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.243 -7.497 -11.467 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.887 -6.898 -9.918 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.627 -7.298 -10.984 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.572 -9.376 -10.078 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.734 -9.181 -11.239 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.396 -10.686 -10.634 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.208 -10.961 -12.766 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.459 -9.836 -12.275 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.691 -8.287 -13.759 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.119 -8.290 -12.985 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.690 -10.530 -14.321 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.070 -10.054 -15.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.005 -9.095 -16.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.038 -7.861 -15.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.701 -8.322 -14.694 1.00 0.00 H new ATOM 25 N TRP A 2 -9.748 -8.640 -8.559 1.00 0.00 N ATOM 26 CA TRP A 2 -9.132 -8.638 -7.200 1.00 0.00 C ATOM 27 C TRP A 2 -8.299 -7.376 -7.007 1.00 0.00 C ATOM 28 O TRP A 2 -7.228 -7.394 -6.429 1.00 0.00 O ATOM 29 CB TRP A 2 -8.246 -9.876 -7.171 1.00 0.00 C ATOM 30 CG TRP A 2 -7.305 -9.836 -8.333 1.00 0.00 C ATOM 31 CD1 TRP A 2 -7.582 -10.297 -9.574 1.00 0.00 C ATOM 32 CD2 TRP A 2 -5.947 -9.313 -8.385 1.00 0.00 C ATOM 33 NE1 TRP A 2 -6.481 -10.087 -10.385 1.00 0.00 N ATOM 34 CE2 TRP A 2 -5.446 -9.484 -9.697 1.00 0.00 C ATOM 35 CE3 TRP A 2 -5.111 -8.712 -7.429 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -4.160 -9.074 -10.048 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -3.815 -8.297 -7.778 1.00 0.00 C ATOM 38 CH2 TRP A 2 -3.341 -8.478 -9.086 1.00 0.00 C ATOM 0 H TRP A 2 -9.121 -8.378 -9.320 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.876 -8.652 -6.404 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.687 -9.916 -6.236 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.858 -10.777 -7.215 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -8.511 -10.754 -9.882 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.439 -10.346 -11.371 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.467 -8.568 -6.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.800 -9.216 -11.056 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -3.180 -7.836 -7.036 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.344 -8.157 -9.349 1.00 0.00 H new ATOM 49 N LYS A 3 -8.793 -6.285 -7.492 1.00 0.00 N ATOM 50 CA LYS A 3 -8.055 -4.999 -7.358 1.00 0.00 C ATOM 51 C LYS A 3 -8.161 -4.472 -5.927 1.00 0.00 C ATOM 52 O LYS A 3 -7.616 -3.439 -5.594 1.00 0.00 O ATOM 53 CB LYS A 3 -8.736 -4.043 -8.338 1.00 0.00 C ATOM 54 CG LYS A 3 -10.115 -3.659 -7.801 1.00 0.00 C ATOM 55 CD LYS A 3 -11.164 -3.852 -8.898 1.00 0.00 C ATOM 56 CE LYS A 3 -11.743 -2.492 -9.296 1.00 0.00 C ATOM 57 NZ LYS A 3 -11.351 -2.308 -10.721 1.00 0.00 N ATOM 0 H LYS A 3 -9.685 -6.221 -7.982 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.992 -5.111 -7.574 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.126 -3.150 -8.475 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -8.833 -4.516 -9.315 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.363 -4.272 -6.935 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.110 -2.622 -7.466 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.714 -4.335 -9.765 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.959 -4.508 -8.544 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -12.827 -2.475 -9.179 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.343 -1.694 -8.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.713 -1.396 -11.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.314 -2.322 -10.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.752 -3.078 -11.294 1.00 0.00 H new ATOM 71 N LEU A 4 -8.856 -5.176 -5.075 1.00 0.00 N ATOM 72 CA LEU A 4 -8.988 -4.709 -3.664 1.00 0.00 C ATOM 73 C LEU A 4 -7.634 -4.789 -2.960 1.00 0.00 C ATOM 74 O LEU A 4 -7.452 -4.278 -1.873 1.00 0.00 O ATOM 75 CB LEU A 4 -10.002 -5.659 -3.016 1.00 0.00 C ATOM 76 CG LEU A 4 -9.395 -7.059 -2.869 1.00 0.00 C ATOM 77 CD1 LEU A 4 -9.906 -7.702 -1.578 1.00 0.00 C ATOM 78 CD2 LEU A 4 -9.815 -7.924 -4.062 1.00 0.00 C ATOM 0 H LEU A 4 -9.336 -6.049 -5.292 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.318 -3.672 -3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.296 -5.277 -2.038 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.906 -5.708 -3.624 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.308 -6.982 -2.836 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.475 -8.698 -1.472 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.615 -7.088 -0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.993 -7.779 -1.615 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.384 -8.920 -3.959 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.902 -8.000 -4.091 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.458 -7.468 -4.986 1.00 0.00 H new ATOM 90 N PHE A 5 -6.684 -5.429 -3.579 1.00 0.00 N ATOM 91 CA PHE A 5 -5.333 -5.551 -2.962 1.00 0.00 C ATOM 92 C PHE A 5 -4.485 -4.320 -3.287 1.00 0.00 C ATOM 93 O PHE A 5 -3.543 -3.990 -2.594 1.00 0.00 O ATOM 94 CB PHE A 5 -4.733 -6.797 -3.606 1.00 0.00 C ATOM 95 CG PHE A 5 -4.834 -7.963 -2.650 1.00 0.00 C ATOM 96 CD1 PHE A 5 -4.134 -7.942 -1.438 1.00 0.00 C ATOM 97 CD2 PHE A 5 -5.635 -9.064 -2.977 1.00 0.00 C ATOM 98 CE1 PHE A 5 -4.233 -9.024 -0.554 1.00 0.00 C ATOM 99 CE2 PHE A 5 -5.733 -10.146 -2.093 1.00 0.00 C ATOM 100 CZ PHE A 5 -5.033 -10.125 -0.882 1.00 0.00 C ATOM 0 H PHE A 5 -6.784 -5.876 -4.491 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.376 -5.623 -1.875 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.258 -7.028 -4.533 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.690 -6.617 -3.867 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.518 -7.092 -1.185 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.177 -9.079 -3.911 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.692 -9.009 0.381 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.349 -10.996 -2.346 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.110 -10.959 -0.200 1.00 0.00 H new ATOM 110 N LYS A 6 -4.818 -3.656 -4.349 1.00 0.00 N ATOM 111 CA LYS A 6 -4.051 -2.444 -4.767 1.00 0.00 C ATOM 112 C LYS A 6 -3.950 -1.432 -3.626 1.00 0.00 C ATOM 113 O LYS A 6 -3.118 -0.547 -3.638 1.00 0.00 O ATOM 114 CB LYS A 6 -4.854 -1.857 -5.928 1.00 0.00 C ATOM 115 CG LYS A 6 -4.395 -2.493 -7.240 1.00 0.00 C ATOM 116 CD LYS A 6 -3.414 -1.554 -7.944 1.00 0.00 C ATOM 117 CE LYS A 6 -2.096 -2.290 -8.199 1.00 0.00 C ATOM 118 NZ LYS A 6 -1.596 -1.741 -9.489 1.00 0.00 N ATOM 0 H LYS A 6 -5.599 -3.899 -4.959 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.027 -2.691 -5.048 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.918 -2.039 -5.776 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.718 -0.776 -5.968 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.919 -3.454 -7.044 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.254 -2.688 -7.882 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.838 -1.208 -8.887 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.237 -0.670 -7.331 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.384 -2.116 -7.393 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.250 -3.367 -8.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.694 -2.196 -9.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.292 -1.927 -10.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.452 -0.715 -9.397 1.00 0.00 H new ATOM 132 N LYS A 7 -4.787 -1.556 -2.641 1.00 0.00 N ATOM 133 CA LYS A 7 -4.736 -0.600 -1.498 1.00 0.00 C ATOM 134 C LYS A 7 -4.096 -1.272 -0.288 1.00 0.00 C ATOM 135 O LYS A 7 -3.512 -0.632 0.563 1.00 0.00 O ATOM 136 CB LYS A 7 -6.197 -0.238 -1.215 1.00 0.00 C ATOM 137 CG LYS A 7 -6.273 1.167 -0.611 1.00 0.00 C ATOM 138 CD LYS A 7 -6.383 2.201 -1.733 1.00 0.00 C ATOM 139 CE LYS A 7 -7.082 3.458 -1.205 1.00 0.00 C ATOM 140 NZ LYS A 7 -6.155 4.013 -0.179 1.00 0.00 N ATOM 0 H LYS A 7 -5.506 -2.277 -2.574 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.141 0.286 -1.720 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.777 -0.280 -2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.635 -0.963 -0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.134 1.243 0.053 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.387 1.363 -0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.391 2.454 -2.107 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.943 1.786 -2.571 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.260 4.176 -2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.052 3.217 -0.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.376 5.016 -0.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.267 3.486 0.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.174 3.924 -0.513 1.00 0.00 H new ATOM 154 N ILE A 8 -4.200 -2.563 -0.217 1.00 0.00 N ATOM 155 CA ILE A 8 -3.596 -3.304 0.926 1.00 0.00 C ATOM 156 C ILE A 8 -2.125 -3.617 0.637 1.00 0.00 C ATOM 157 O ILE A 8 -1.361 -3.932 1.528 1.00 0.00 O ATOM 158 CB ILE A 8 -4.407 -4.595 1.042 1.00 0.00 C ATOM 159 CG1 ILE A 8 -5.903 -4.263 1.054 1.00 0.00 C ATOM 160 CG2 ILE A 8 -4.036 -5.312 2.341 1.00 0.00 C ATOM 161 CD1 ILE A 8 -6.168 -3.131 2.048 1.00 0.00 C ATOM 0 H ILE A 8 -4.680 -3.145 -0.904 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.622 -2.725 1.849 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.186 -5.240 0.191 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.229 -3.969 0.056 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.480 -5.146 1.330 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.613 -6.233 2.426 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.972 -5.550 2.334 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.258 -4.665 3.190 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.232 -2.895 2.056 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.858 -3.443 3.045 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.603 -2.247 1.752 1.00 0.00 H new ATOM 173 N GLY A 9 -1.724 -3.539 -0.603 1.00 0.00 N ATOM 174 CA GLY A 9 -0.304 -3.841 -0.947 1.00 0.00 C ATOM 175 C GLY A 9 0.397 -2.572 -1.433 1.00 0.00 C ATOM 176 O GLY A 9 0.866 -2.500 -2.551 1.00 0.00 O ATOM 0 H GLY A 9 -2.317 -3.280 -1.392 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.213 -4.241 -0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.264 -4.608 -1.721 1.00 0.00 H new ATOM 180 N ILE A 10 0.478 -1.573 -0.601 1.00 0.00 N ATOM 181 CA ILE A 10 1.155 -0.310 -1.009 1.00 0.00 C ATOM 182 C ILE A 10 1.793 0.338 0.209 1.00 0.00 C ATOM 183 O ILE A 10 2.918 0.794 0.179 1.00 0.00 O ATOM 184 CB ILE A 10 0.045 0.561 -1.582 1.00 0.00 C ATOM 185 CG1 ILE A 10 0.649 1.733 -2.359 1.00 0.00 C ATOM 186 CG2 ILE A 10 -0.825 1.104 -0.454 1.00 0.00 C ATOM 187 CD1 ILE A 10 1.454 1.205 -3.548 1.00 0.00 C ATOM 0 H ILE A 10 0.103 -1.576 0.348 1.00 0.00 H new ATOM 0 HA ILE A 10 1.951 -0.467 -1.737 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.564 -0.045 -2.252 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.142 2.396 -2.709 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.292 2.322 -1.705 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.616 1.726 -0.872 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.268 0.274 0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.213 1.701 0.222 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.882 2.043 -4.098 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.255 0.560 -3.187 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.799 0.635 -4.207 1.00 0.00 H new ATOM 199 N GLY A 11 1.075 0.356 1.279 1.00 0.00 N ATOM 200 CA GLY A 11 1.610 0.952 2.537 1.00 0.00 C ATOM 201 C GLY A 11 2.985 0.359 2.808 1.00 0.00 C ATOM 202 O GLY A 11 4.004 0.995 2.622 1.00 0.00 O ATOM 0 H GLY A 11 0.129 -0.018 1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.677 2.036 2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.938 0.745 3.370 1.00 0.00 H new ATOM 206 N LYS A 12 3.009 -0.864 3.228 1.00 0.00 N ATOM 207 CA LYS A 12 4.307 -1.543 3.499 1.00 0.00 C ATOM 208 C LYS A 12 5.066 -1.723 2.181 1.00 0.00 C ATOM 209 O LYS A 12 6.234 -2.055 2.154 1.00 0.00 O ATOM 210 CB LYS A 12 3.913 -2.894 4.109 1.00 0.00 C ATOM 211 CG LYS A 12 5.135 -3.810 4.220 1.00 0.00 C ATOM 212 CD LYS A 12 4.687 -5.266 4.084 1.00 0.00 C ATOM 213 CE LYS A 12 4.439 -5.584 2.607 1.00 0.00 C ATOM 214 NZ LYS A 12 5.015 -6.943 2.405 1.00 0.00 N ATOM 0 H LYS A 12 2.180 -1.434 3.399 1.00 0.00 H new ATOM 0 HA LYS A 12 4.961 -0.982 4.166 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.476 -2.740 5.096 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.150 -3.369 3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.859 -3.566 3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.632 -3.658 5.178 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.449 -5.932 4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.778 -5.434 4.662 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.375 -5.567 2.373 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.920 -4.851 1.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.884 -7.232 1.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.030 -6.927 2.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.533 -7.621 3.030 1.00 0.00 H new ATOM 228 N PHE A 13 4.403 -1.488 1.085 1.00 0.00 N ATOM 229 CA PHE A 13 5.064 -1.632 -0.239 1.00 0.00 C ATOM 230 C PHE A 13 6.087 -0.526 -0.443 1.00 0.00 C ATOM 231 O PHE A 13 7.124 -0.717 -1.046 1.00 0.00 O ATOM 232 CB PHE A 13 3.925 -1.493 -1.241 1.00 0.00 C ATOM 233 CG PHE A 13 4.091 -2.504 -2.344 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.929 -2.221 -3.426 1.00 0.00 C ATOM 235 CD2 PHE A 13 3.412 -3.725 -2.279 1.00 0.00 C ATOM 236 CE1 PHE A 13 5.091 -3.162 -4.449 1.00 0.00 C ATOM 237 CE2 PHE A 13 3.572 -4.668 -3.301 1.00 0.00 C ATOM 238 CZ PHE A 13 4.413 -4.387 -4.387 1.00 0.00 C ATOM 0 H PHE A 13 3.425 -1.200 1.050 1.00 0.00 H new ATOM 0 HA PHE A 13 5.599 -2.576 -0.341 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.968 -1.641 -0.741 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.915 -0.486 -1.657 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.451 -1.277 -3.473 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.765 -3.940 -1.441 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.738 -2.944 -5.286 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.048 -5.611 -3.253 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.538 -5.114 -5.176 1.00 0.00 H new ATOM 248 N LEU A 14 5.797 0.631 0.057 1.00 0.00 N ATOM 249 CA LEU A 14 6.748 1.767 -0.101 1.00 0.00 C ATOM 250 C LEU A 14 8.030 1.480 0.667 1.00 0.00 C ATOM 251 O LEU A 14 9.091 1.964 0.330 1.00 0.00 O ATOM 252 CB LEU A 14 6.025 2.992 0.464 1.00 0.00 C ATOM 253 CG LEU A 14 6.038 4.119 -0.573 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.621 3.570 -1.939 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.057 5.213 -0.148 1.00 0.00 C ATOM 0 H LEU A 14 4.943 0.847 0.571 1.00 0.00 H new ATOM 0 HA LEU A 14 7.033 1.927 -1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.998 2.734 0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.511 3.323 1.382 1.00 0.00 H new ATOM 0 HG LEU A 14 7.044 4.533 -0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.632 4.375 -2.673 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.318 2.790 -2.246 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.616 3.153 -1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.065 6.016 -0.885 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.053 4.794 -0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.353 5.609 0.823 1.00 0.00 H new ATOM 267 N HIS A 15 7.946 0.673 1.679 1.00 0.00 N ATOM 268 CA HIS A 15 9.172 0.330 2.446 1.00 0.00 C ATOM 269 C HIS A 15 10.213 -0.207 1.473 1.00 0.00 C ATOM 270 O HIS A 15 11.403 -0.169 1.718 1.00 0.00 O ATOM 271 CB HIS A 15 8.741 -0.743 3.446 1.00 0.00 C ATOM 272 CG HIS A 15 7.894 -0.112 4.516 1.00 0.00 C ATOM 273 ND1 HIS A 15 7.041 -0.649 5.446 1.00 0.00 N flip ATOM 274 CD2 HIS A 15 7.862 1.259 4.717 1.00 0.00 C flip ATOM 275 CE1 HIS A 15 6.485 0.369 6.214 1.00 0.00 C flip ATOM 276 NE2 HIS A 15 7.013 1.498 5.733 1.00 0.00 N flip ATOM 0 H HIS A 15 7.086 0.236 2.010 1.00 0.00 H new ATOM 0 HA HIS A 15 9.610 1.183 2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.180 -1.527 2.937 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.617 -1.215 3.891 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.417 2.000 4.160 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.779 0.268 7.025 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.799 2.428 6.092 1.00 0.00 H new ATOM 284 N SER A 16 9.758 -0.686 0.353 1.00 0.00 N ATOM 285 CA SER A 16 10.693 -1.210 -0.676 1.00 0.00 C ATOM 286 C SER A 16 11.294 -0.038 -1.441 1.00 0.00 C ATOM 287 O SER A 16 12.430 -0.074 -1.870 1.00 0.00 O ATOM 288 CB SER A 16 9.833 -2.081 -1.592 1.00 0.00 C ATOM 289 OG SER A 16 10.614 -2.519 -2.695 1.00 0.00 O ATOM 0 H SER A 16 8.770 -0.737 0.104 1.00 0.00 H new ATOM 0 HA SER A 16 11.519 -1.782 -0.253 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.449 -2.939 -1.041 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.970 -1.516 -1.945 1.00 0.00 H new ATOM 0 HG SER A 16 10.065 -3.079 -3.283 1.00 0.00 H new ATOM 295 N ALA A 17 10.541 1.010 -1.590 1.00 0.00 N ATOM 296 CA ALA A 17 11.070 2.204 -2.299 1.00 0.00 C ATOM 297 C ALA A 17 12.301 2.711 -1.557 1.00 0.00 C ATOM 298 O ALA A 17 13.116 3.437 -2.092 1.00 0.00 O ATOM 299 CB ALA A 17 9.943 3.238 -2.255 1.00 0.00 C ATOM 0 H ALA A 17 9.582 1.093 -1.252 1.00 0.00 H new ATOM 0 HA ALA A 17 11.365 1.992 -3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.264 4.148 -2.761 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.061 2.837 -2.755 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.699 3.467 -1.217 1.00 0.00 H new ATOM 305 N LYS A 18 12.448 2.308 -0.327 1.00 0.00 N ATOM 306 CA LYS A 18 13.632 2.732 0.465 1.00 0.00 C ATOM 307 C LYS A 18 14.872 2.042 -0.091 1.00 0.00 C ATOM 308 O LYS A 18 15.991 2.470 0.114 1.00 0.00 O ATOM 309 CB LYS A 18 13.337 2.259 1.889 1.00 0.00 C ATOM 310 CG LYS A 18 13.821 3.309 2.887 1.00 0.00 C ATOM 311 CD LYS A 18 12.693 4.304 3.164 1.00 0.00 C ATOM 312 CE LYS A 18 13.230 5.459 4.011 1.00 0.00 C ATOM 313 NZ LYS A 18 12.326 6.604 3.710 1.00 0.00 N ATOM 0 H LYS A 18 11.794 1.699 0.166 1.00 0.00 H new ATOM 0 HA LYS A 18 13.812 3.806 0.431 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.267 2.090 2.013 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.834 1.307 2.077 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.133 2.829 3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.692 3.831 2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.290 4.684 2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.874 3.807 3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.215 5.212 5.072 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.263 5.692 3.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.629 7.437 4.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.366 6.820 2.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.351 6.355 3.972 1.00 0.00 H new ATOM 327 N LYS A 19 14.664 0.978 -0.805 1.00 0.00 N ATOM 328 CA LYS A 19 15.800 0.232 -1.409 1.00 0.00 C ATOM 329 C LYS A 19 16.172 0.868 -2.750 1.00 0.00 C ATOM 330 O LYS A 19 17.148 0.503 -3.377 1.00 0.00 O ATOM 331 CB LYS A 19 15.276 -1.196 -1.600 1.00 0.00 C ATOM 332 CG LYS A 19 14.485 -1.621 -0.359 1.00 0.00 C ATOM 333 CD LYS A 19 14.475 -3.148 -0.254 1.00 0.00 C ATOM 334 CE LYS A 19 13.198 -3.698 -0.895 1.00 0.00 C ATOM 335 NZ LYS A 19 12.376 -4.193 0.245 1.00 0.00 N ATOM 0 H LYS A 19 13.743 0.586 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 19 16.697 0.247 -0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.640 -1.246 -2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.108 -1.881 -1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.932 -1.188 0.536 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.464 -1.244 -0.419 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.352 -3.563 -0.752 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.529 -3.451 0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.672 -2.924 -1.454 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.423 -4.501 -1.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.449 -4.508 -0.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.862 -4.991 0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.243 -3.427 0.935 1.00 0.00 H new ATOM 349 N PHE A 20 15.400 1.824 -3.188 1.00 0.00 N ATOM 350 CA PHE A 20 15.696 2.500 -4.483 1.00 0.00 C ATOM 351 C PHE A 20 15.683 4.021 -4.294 1.00 0.00 C ATOM 352 O PHE A 20 14.867 4.553 -3.568 1.00 0.00 O ATOM 353 CB PHE A 20 14.569 2.069 -5.420 1.00 0.00 C ATOM 354 CG PHE A 20 14.675 0.589 -5.686 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.688 0.100 -6.519 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.761 -0.295 -5.102 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.787 -1.274 -6.768 1.00 0.00 C ATOM 358 CE2 PHE A 20 13.860 -1.670 -5.350 1.00 0.00 C ATOM 359 CZ PHE A 20 14.873 -2.160 -6.183 1.00 0.00 C ATOM 0 H PHE A 20 14.572 2.168 -2.702 1.00 0.00 H new ATOM 0 HA PHE A 20 16.677 2.233 -4.876 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.602 2.301 -4.974 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.629 2.623 -6.357 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.393 0.783 -6.970 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.979 0.083 -4.460 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.568 -1.651 -7.411 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.155 -2.352 -4.899 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.950 -3.220 -6.374 1.00 0.00 H new HETATM 369 N NH2 A 21 16.564 4.748 -4.924 1.00 0.00 N TER 372 NH2 A 21