USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 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+ -150:sc= -0.198 (180deg=-1.28) USER MOD Single : A 1 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.151) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.658 X(o=-0.66,f=-0.45) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.359 -5.113 0.829 1.00 0.00 N ATOM 2 CA LYS A 1 -14.720 -4.464 -0.350 1.00 0.00 C ATOM 3 C LYS A 1 -15.023 -2.964 -0.354 1.00 0.00 C ATOM 4 O LYS A 1 -16.128 -2.540 -0.628 1.00 0.00 O ATOM 5 CB LYS A 1 -15.345 -5.151 -1.565 1.00 0.00 C ATOM 6 CG LYS A 1 -14.974 -6.636 -1.542 1.00 0.00 C ATOM 7 CD LYS A 1 -15.589 -7.343 -2.752 1.00 0.00 C ATOM 8 CE LYS A 1 -15.460 -8.858 -2.572 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.026 -9.156 -2.841 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.791 -5.933 1.124 1.00 0.00 H new ATOM 0 H2 LYS A 1 -15.416 -4.431 1.612 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.317 -5.429 0.575 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.635 -4.564 -0.344 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -16.428 -5.033 -1.548 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.988 -4.688 -2.485 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.890 -6.750 -1.555 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -15.332 -7.095 -0.620 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.638 -7.065 -2.855 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.085 -7.029 -3.666 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.744 -9.162 -1.564 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.111 -9.395 -3.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.956 -9.890 -3.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.548 -8.293 -3.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.572 -9.494 -1.968 1.00 0.00 H new ATOM 25 N TRP A 2 -14.045 -2.162 -0.044 1.00 0.00 N ATOM 26 CA TRP A 2 -14.259 -0.688 -0.016 1.00 0.00 C ATOM 27 C TRP A 2 -12.905 0.023 0.025 1.00 0.00 C ATOM 28 O TRP A 2 -11.870 -0.591 -0.141 1.00 0.00 O ATOM 29 CB TRP A 2 -15.044 -0.437 1.274 1.00 0.00 C ATOM 30 CG TRP A 2 -15.724 0.894 1.207 1.00 0.00 C ATOM 31 CD1 TRP A 2 -16.437 1.354 0.153 1.00 0.00 C ATOM 32 CD2 TRP A 2 -15.768 1.942 2.218 1.00 0.00 C ATOM 33 NE1 TRP A 2 -16.914 2.618 0.454 1.00 0.00 N ATOM 34 CE2 TRP A 2 -16.529 3.024 1.716 1.00 0.00 C ATOM 35 CE3 TRP A 2 -15.226 2.057 3.512 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -16.744 4.180 2.470 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -15.440 3.218 4.273 1.00 0.00 C ATOM 38 CH2 TRP A 2 -16.198 4.276 3.753 1.00 0.00 C ATOM 0 H TRP A 2 -13.100 -2.465 0.193 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.790 -0.316 -0.892 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -15.783 -1.225 1.419 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.371 -0.468 2.131 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.606 0.822 -0.772 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.481 3.181 -0.180 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.642 1.247 3.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -17.328 4.993 2.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -15.018 3.296 5.264 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.360 5.165 4.344 1.00 0.00 H new ATOM 49 N LYS A 3 -12.896 1.307 0.251 1.00 0.00 N ATOM 50 CA LYS A 3 -11.597 2.037 0.308 1.00 0.00 C ATOM 51 C LYS A 3 -10.663 1.351 1.302 1.00 0.00 C ATOM 52 O LYS A 3 -9.461 1.521 1.267 1.00 0.00 O ATOM 53 CB LYS A 3 -11.949 3.449 0.775 1.00 0.00 C ATOM 54 CG LYS A 3 -12.396 3.407 2.237 1.00 0.00 C ATOM 55 CD LYS A 3 -12.466 4.832 2.791 1.00 0.00 C ATOM 56 CE LYS A 3 -13.512 5.633 2.011 1.00 0.00 C ATOM 57 NZ LYS A 3 -12.888 6.967 1.783 1.00 0.00 N ATOM 0 H LYS A 3 -13.726 1.881 0.398 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.084 2.053 -0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.085 4.105 0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.743 3.862 0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -13.371 2.926 2.316 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.698 2.811 2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.725 4.810 3.850 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -11.491 5.313 2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.758 5.146 1.067 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -14.441 5.723 2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.547 7.572 1.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -12.671 7.410 2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -12.010 6.851 1.238 1.00 0.00 H new ATOM 71 N LEU A 4 -11.213 0.564 2.181 1.00 0.00 N ATOM 72 CA LEU A 4 -10.380 -0.157 3.187 1.00 0.00 C ATOM 73 C LEU A 4 -9.092 -0.675 2.542 1.00 0.00 C ATOM 74 O LEU A 4 -8.086 -0.856 3.196 1.00 0.00 O ATOM 75 CB LEU A 4 -11.273 -1.311 3.673 1.00 0.00 C ATOM 76 CG LEU A 4 -10.421 -2.509 4.114 1.00 0.00 C ATOM 77 CD1 LEU A 4 -9.347 -2.042 5.097 1.00 0.00 C ATOM 78 CD2 LEU A 4 -11.317 -3.549 4.796 1.00 0.00 C ATOM 0 H LEU A 4 -12.215 0.386 2.248 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.065 0.483 4.011 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.892 -0.973 4.504 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.950 -1.614 2.874 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.944 -2.954 3.241 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.743 -2.895 5.409 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.708 -1.303 4.614 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.822 -1.596 5.970 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.713 -4.400 5.110 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.794 -3.102 5.668 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.082 -3.885 4.096 1.00 0.00 H new ATOM 90 N PHE A 5 -9.121 -0.912 1.267 1.00 0.00 N ATOM 91 CA PHE A 5 -7.908 -1.414 0.570 1.00 0.00 C ATOM 92 C PHE A 5 -6.705 -0.534 0.893 1.00 0.00 C ATOM 93 O PHE A 5 -5.606 -1.012 1.094 1.00 0.00 O ATOM 94 CB PHE A 5 -8.263 -1.336 -0.912 1.00 0.00 C ATOM 95 CG PHE A 5 -8.776 -2.675 -1.382 1.00 0.00 C ATOM 96 CD1 PHE A 5 -10.132 -2.992 -1.240 1.00 0.00 C ATOM 97 CD2 PHE A 5 -7.898 -3.597 -1.962 1.00 0.00 C ATOM 98 CE1 PHE A 5 -10.610 -4.232 -1.679 1.00 0.00 C ATOM 99 CE2 PHE A 5 -8.376 -4.836 -2.403 1.00 0.00 C ATOM 100 CZ PHE A 5 -9.732 -5.154 -2.261 1.00 0.00 C ATOM 0 H PHE A 5 -9.938 -0.779 0.671 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.636 -2.425 0.874 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.019 -0.568 -1.075 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.386 -1.048 -1.491 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.809 -2.280 -0.792 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.852 -3.353 -2.069 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -11.656 -4.477 -1.569 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.699 -5.547 -2.853 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.101 -6.111 -2.600 1.00 0.00 H new ATOM 110 N LYS A 6 -6.907 0.745 0.955 1.00 0.00 N ATOM 111 CA LYS A 6 -5.774 1.658 1.281 1.00 0.00 C ATOM 112 C LYS A 6 -5.388 1.487 2.751 1.00 0.00 C ATOM 113 O LYS A 6 -4.402 2.022 3.217 1.00 0.00 O ATOM 114 CB LYS A 6 -6.290 3.076 1.009 1.00 0.00 C ATOM 115 CG LYS A 6 -7.371 3.449 2.029 1.00 0.00 C ATOM 116 CD LYS A 6 -7.269 4.940 2.354 1.00 0.00 C ATOM 117 CE LYS A 6 -6.856 5.117 3.817 1.00 0.00 C ATOM 118 NZ LYS A 6 -7.471 6.407 4.237 1.00 0.00 N ATOM 0 H LYS A 6 -7.804 1.203 0.795 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.885 1.447 0.686 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.466 3.788 1.064 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.696 3.136 -0.001 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.359 3.219 1.629 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.249 2.858 2.937 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.540 5.417 1.699 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.227 5.429 2.174 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.214 4.291 4.431 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.771 5.145 3.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.232 6.598 5.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.107 7.176 3.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.504 6.349 4.134 1.00 0.00 H new ATOM 132 N LYS A 7 -6.163 0.736 3.481 1.00 0.00 N ATOM 133 CA LYS A 7 -5.855 0.513 4.920 1.00 0.00 C ATOM 134 C LYS A 7 -5.460 -0.947 5.149 1.00 0.00 C ATOM 135 O LYS A 7 -5.247 -1.371 6.267 1.00 0.00 O ATOM 136 CB LYS A 7 -7.153 0.839 5.660 1.00 0.00 C ATOM 137 CG LYS A 7 -6.833 1.584 6.957 1.00 0.00 C ATOM 138 CD LYS A 7 -8.104 1.715 7.800 1.00 0.00 C ATOM 139 CE LYS A 7 -7.789 2.480 9.090 1.00 0.00 C ATOM 140 NZ LYS A 7 -8.824 2.044 10.075 1.00 0.00 N ATOM 0 H LYS A 7 -7.001 0.265 3.141 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.025 1.129 5.267 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.800 1.449 5.029 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.697 -0.079 5.881 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.067 1.048 7.517 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.431 2.572 6.731 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.875 2.238 7.234 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.498 0.727 8.038 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.785 2.250 9.448 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.831 3.557 8.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.667 2.530 10.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.770 2.282 9.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.757 1.016 10.217 1.00 0.00 H new ATOM 154 N ILE A 8 -5.360 -1.722 4.102 1.00 0.00 N ATOM 155 CA ILE A 8 -4.976 -3.148 4.273 1.00 0.00 C ATOM 156 C ILE A 8 -3.472 -3.252 4.509 1.00 0.00 C ATOM 157 O ILE A 8 -3.018 -3.581 5.587 1.00 0.00 O ATOM 158 CB ILE A 8 -5.350 -3.820 2.953 1.00 0.00 C ATOM 159 CG1 ILE A 8 -6.871 -3.801 2.775 1.00 0.00 C ATOM 160 CG2 ILE A 8 -4.858 -5.267 2.960 1.00 0.00 C ATOM 161 CD1 ILE A 8 -7.516 -4.765 3.771 1.00 0.00 C ATOM 0 H ILE A 8 -5.528 -1.428 3.140 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.474 -3.614 5.124 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.883 -3.279 2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.253 -2.792 2.931 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.132 -4.087 1.756 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.125 -5.747 2.018 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.775 -5.282 3.081 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.323 -5.805 3.786 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.598 -4.750 3.643 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.143 -5.774 3.594 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.267 -4.459 4.787 1.00 0.00 H new ATOM 173 N GLY A 9 -2.698 -2.970 3.500 1.00 0.00 N ATOM 174 CA GLY A 9 -1.217 -3.045 3.652 1.00 0.00 C ATOM 175 C GLY A 9 -0.538 -2.359 2.464 1.00 0.00 C ATOM 176 O GLY A 9 -0.180 -2.995 1.492 1.00 0.00 O ATOM 0 H GLY A 9 -3.026 -2.690 2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.913 -2.566 4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.901 -4.086 3.712 1.00 0.00 H new ATOM 180 N ILE A 10 -0.354 -1.068 2.527 1.00 0.00 N ATOM 181 CA ILE A 10 0.303 -0.358 1.398 1.00 0.00 C ATOM 182 C ILE A 10 1.605 0.275 1.864 1.00 0.00 C ATOM 183 O ILE A 10 2.573 0.355 1.135 1.00 0.00 O ATOM 184 CB ILE A 10 -0.680 0.723 0.940 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.631 1.123 2.076 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.494 0.189 -0.232 1.00 0.00 C ATOM 187 CD1 ILE A 10 -2.339 2.428 1.710 1.00 0.00 C ATOM 0 H ILE A 10 -0.630 -0.477 3.311 1.00 0.00 H new ATOM 0 HA ILE A 10 0.545 -1.042 0.584 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.113 1.604 0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.364 0.334 2.246 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.074 1.247 3.005 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.197 0.953 -0.565 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.824 -0.070 -1.052 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.044 -0.698 0.081 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.015 2.714 2.516 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.599 3.214 1.561 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.909 2.288 0.791 1.00 0.00 H new ATOM 199 N GLY A 11 1.635 0.713 3.078 1.00 0.00 N ATOM 200 CA GLY A 11 2.877 1.336 3.614 1.00 0.00 C ATOM 201 C GLY A 11 4.050 0.409 3.337 1.00 0.00 C ATOM 202 O GLY A 11 5.111 0.825 2.912 1.00 0.00 O ATOM 0 H GLY A 11 0.853 0.670 3.732 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.044 2.306 3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.779 1.511 4.685 1.00 0.00 H new ATOM 206 N LYS A 12 3.850 -0.849 3.564 1.00 0.00 N ATOM 207 CA LYS A 12 4.931 -1.844 3.310 1.00 0.00 C ATOM 208 C LYS A 12 5.154 -1.982 1.803 1.00 0.00 C ATOM 209 O LYS A 12 6.102 -2.592 1.353 1.00 0.00 O ATOM 210 CB LYS A 12 4.413 -3.153 3.909 1.00 0.00 C ATOM 211 CG LYS A 12 4.116 -2.955 5.398 1.00 0.00 C ATOM 212 CD LYS A 12 4.370 -4.263 6.150 1.00 0.00 C ATOM 213 CE LYS A 12 5.641 -4.132 6.993 1.00 0.00 C ATOM 214 NZ LYS A 12 5.179 -4.251 8.404 1.00 0.00 N ATOM 0 H LYS A 12 2.978 -1.242 3.918 1.00 0.00 H new ATOM 0 HA LYS A 12 5.885 -1.554 3.750 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.511 -3.471 3.387 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.153 -3.943 3.777 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.746 -2.163 5.803 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.081 -2.640 5.534 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.519 -4.497 6.790 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.473 -5.086 5.443 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.361 -4.912 6.746 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.134 -3.176 6.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.995 -4.171 9.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.500 -3.491 8.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.720 -5.174 8.542 1.00 0.00 H new ATOM 228 N PHE A 13 4.283 -1.404 1.026 1.00 0.00 N ATOM 229 CA PHE A 13 4.421 -1.472 -0.454 1.00 0.00 C ATOM 230 C PHE A 13 5.530 -0.537 -0.908 1.00 0.00 C ATOM 231 O PHE A 13 6.466 -0.927 -1.577 1.00 0.00 O ATOM 232 CB PHE A 13 3.073 -0.989 -0.990 1.00 0.00 C ATOM 233 CG PHE A 13 2.898 -1.402 -2.436 1.00 0.00 C ATOM 234 CD1 PHE A 13 3.937 -2.048 -3.121 1.00 0.00 C ATOM 235 CD2 PHE A 13 1.691 -1.132 -3.093 1.00 0.00 C ATOM 236 CE1 PHE A 13 3.767 -2.423 -4.459 1.00 0.00 C ATOM 237 CE2 PHE A 13 1.521 -1.509 -4.431 1.00 0.00 C ATOM 238 CZ PHE A 13 2.560 -2.154 -5.113 1.00 0.00 C ATOM 0 H PHE A 13 3.472 -0.881 1.357 1.00 0.00 H new ATOM 0 HA PHE A 13 4.672 -2.472 -0.808 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.265 -1.404 -0.387 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.009 0.096 -0.905 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.869 -2.256 -2.616 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.891 -0.633 -2.567 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.568 -2.920 -4.986 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.589 -1.302 -4.936 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.429 -2.444 -6.145 1.00 0.00 H new ATOM 248 N LEU A 14 5.418 0.696 -0.538 1.00 0.00 N ATOM 249 CA LEU A 14 6.453 1.696 -0.927 1.00 0.00 C ATOM 250 C LEU A 14 7.714 1.498 -0.090 1.00 0.00 C ATOM 251 O LEU A 14 8.740 2.098 -0.339 1.00 0.00 O ATOM 252 CB LEU A 14 5.825 3.058 -0.638 1.00 0.00 C ATOM 253 CG LEU A 14 5.038 3.526 -1.862 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.959 3.554 -3.083 1.00 0.00 C ATOM 255 CD2 LEU A 14 3.880 2.559 -2.119 1.00 0.00 C ATOM 0 H LEU A 14 4.650 1.065 0.022 1.00 0.00 H new ATOM 0 HA LEU A 14 6.745 1.600 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.166 2.990 0.227 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.601 3.783 -0.392 1.00 0.00 H new ATOM 0 HG LEU A 14 4.646 4.527 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.397 3.888 -3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.786 4.240 -2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.352 2.554 -3.266 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.316 2.890 -2.991 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.274 1.559 -2.300 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.223 2.538 -1.249 1.00 0.00 H new ATOM 267 N HIS A 15 7.644 0.655 0.899 1.00 0.00 N ATOM 268 CA HIS A 15 8.840 0.412 1.750 1.00 0.00 C ATOM 269 C HIS A 15 9.944 -0.233 0.915 1.00 0.00 C ATOM 270 O HIS A 15 11.108 -0.197 1.263 1.00 0.00 O ATOM 271 CB HIS A 15 8.363 -0.537 2.851 1.00 0.00 C ATOM 272 CG HIS A 15 8.303 0.208 4.156 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.347 1.005 4.598 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.331 0.294 5.121 1.00 0.00 C ATOM 275 CE1 HIS A 15 8.983 1.531 5.781 1.00 0.00 C ATOM 276 NE2 HIS A 15 7.762 1.130 6.147 1.00 0.00 N ATOM 0 H HIS A 15 6.812 0.124 1.155 1.00 0.00 H new ATOM 0 HA HIS A 15 9.251 1.331 2.167 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.380 -0.937 2.602 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.041 -1.386 2.934 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.377 -0.210 5.089 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.602 2.197 6.364 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.255 1.382 6.995 1.00 0.00 H new ATOM 284 N SER A 16 9.581 -0.811 -0.192 1.00 0.00 N ATOM 285 CA SER A 16 10.597 -1.457 -1.071 1.00 0.00 C ATOM 286 C SER A 16 11.381 -0.391 -1.829 1.00 0.00 C ATOM 287 O SER A 16 12.548 -0.550 -2.127 1.00 0.00 O ATOM 288 CB SER A 16 9.796 -2.327 -2.038 1.00 0.00 C ATOM 289 OG SER A 16 10.691 -3.092 -2.835 1.00 0.00 O ATOM 0 H SER A 16 8.620 -0.865 -0.530 1.00 0.00 H new ATOM 0 HA SER A 16 11.320 -2.045 -0.506 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.129 -2.988 -1.484 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.169 -1.702 -2.674 1.00 0.00 H new ATOM 0 HG SER A 16 10.179 -3.652 -3.455 1.00 0.00 H new ATOM 295 N ALA A 17 10.746 0.698 -2.129 1.00 0.00 N ATOM 296 CA ALA A 17 11.446 1.793 -2.858 1.00 0.00 C ATOM 297 C ALA A 17 12.324 2.573 -1.882 1.00 0.00 C ATOM 298 O ALA A 17 13.182 3.340 -2.273 1.00 0.00 O ATOM 299 CB ALA A 17 10.336 2.682 -3.421 1.00 0.00 C ATOM 0 H ALA A 17 9.769 0.883 -1.902 1.00 0.00 H new ATOM 0 HA ALA A 17 12.094 1.420 -3.652 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.779 3.512 -3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.706 2.097 -4.091 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.731 3.072 -2.602 1.00 0.00 H new ATOM 305 N LYS A 18 12.119 2.369 -0.614 1.00 0.00 N ATOM 306 CA LYS A 18 12.940 3.086 0.400 1.00 0.00 C ATOM 307 C LYS A 18 14.293 2.394 0.547 1.00 0.00 C ATOM 308 O LYS A 18 15.246 2.957 1.046 1.00 0.00 O ATOM 309 CB LYS A 18 12.133 2.995 1.697 1.00 0.00 C ATOM 310 CG LYS A 18 12.960 3.549 2.858 1.00 0.00 C ATOM 311 CD LYS A 18 12.713 5.053 2.990 1.00 0.00 C ATOM 312 CE LYS A 18 12.047 5.343 4.335 1.00 0.00 C ATOM 313 NZ LYS A 18 10.586 5.214 4.077 1.00 0.00 N ATOM 0 H LYS A 18 11.417 1.735 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 18 13.141 4.122 0.126 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.204 3.557 1.599 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.859 1.959 1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.690 3.043 3.785 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.019 3.357 2.687 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.655 5.595 2.914 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.078 5.401 2.175 1.00 0.00 H new ATOM 0 HE2 LYS A 18 12.377 4.639 5.099 1.00 0.00 H new ATOM 0 HE3 LYS A 18 12.298 6.342 4.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.061 5.399 4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.300 5.901 3.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.376 4.251 3.744 1.00 0.00 H new ATOM 327 N LYS A 19 14.379 1.177 0.100 1.00 0.00 N ATOM 328 CA LYS A 19 15.667 0.433 0.192 1.00 0.00 C ATOM 329 C LYS A 19 16.541 0.759 -1.015 1.00 0.00 C ATOM 330 O LYS A 19 17.713 0.444 -1.056 1.00 0.00 O ATOM 331 CB LYS A 19 15.278 -1.047 0.193 1.00 0.00 C ATOM 332 CG LYS A 19 14.159 -1.282 1.209 1.00 0.00 C ATOM 333 CD LYS A 19 14.712 -2.054 2.409 1.00 0.00 C ATOM 334 CE LYS A 19 14.698 -3.556 2.108 1.00 0.00 C ATOM 335 NZ LYS A 19 15.122 -4.212 3.378 1.00 0.00 N ATOM 0 H LYS A 19 13.611 0.660 -0.328 1.00 0.00 H new ATOM 0 HA LYS A 19 16.237 0.699 1.082 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.949 -1.348 -0.802 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.144 -1.661 0.442 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.745 -0.328 1.536 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.346 -1.841 0.747 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.729 -1.727 2.627 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.113 -1.845 3.295 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.705 -3.888 1.806 1.00 0.00 H new ATOM 0 HE3 LYS A 19 15.378 -3.801 1.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 15.136 -5.244 3.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.074 -3.883 3.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.452 -3.968 4.135 1.00 0.00 H new ATOM 349 N PHE A 20 15.972 1.389 -2.001 1.00 0.00 N ATOM 350 CA PHE A 20 16.761 1.742 -3.217 1.00 0.00 C ATOM 351 C PHE A 20 16.798 3.261 -3.405 1.00 0.00 C ATOM 352 O PHE A 20 17.473 3.765 -4.280 1.00 0.00 O ATOM 353 CB PHE A 20 16.021 1.076 -4.378 1.00 0.00 C ATOM 354 CG PHE A 20 15.819 -0.390 -4.074 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.920 -1.252 -4.024 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.530 -0.887 -3.840 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.733 -2.612 -3.742 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.344 -2.245 -3.557 1.00 0.00 C ATOM 359 CZ PHE A 20 15.445 -3.108 -3.507 1.00 0.00 C ATOM 0 H PHE A 20 14.994 1.676 -2.020 1.00 0.00 H new ATOM 0 HA PHE A 20 17.796 1.407 -3.147 1.00 0.00 H new ATOM 0 HB2 PHE A 20 15.058 1.561 -4.535 1.00 0.00 H new ATOM 0 HB3 PHE A 20 16.591 1.192 -5.300 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.914 -0.869 -4.203 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.680 -0.222 -3.878 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.583 -3.278 -3.706 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.350 -2.627 -3.377 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.301 -4.156 -3.287 1.00 0.00 H new HETATM 369 N NH2 A 21 16.092 4.021 -2.611 1.00 0.00 N TER 372 NH2 A 21