USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 189 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+ 174:sc= -0.168 (180deg=-0.232) 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+ -140:sc= 0 (180deg=-0.036) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HE2:sc= 0.0325 K(o=0.033,f=-2.9!) USER MOD Single : A 14 SER OG : rot 53:sc= -0.0742 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.208 -12.730 -1.839 1.00 0.00 N ATOM 2 CA LYS A 1 6.912 -13.379 -0.694 1.00 0.00 C ATOM 3 C LYS A 1 8.275 -12.720 -0.472 1.00 0.00 C ATOM 4 O LYS A 1 9.230 -13.359 -0.075 1.00 0.00 O ATOM 5 CB LYS A 1 7.078 -14.840 -1.110 1.00 0.00 C ATOM 6 CG LYS A 1 5.732 -15.558 -0.994 1.00 0.00 C ATOM 7 CD LYS A 1 5.281 -16.027 -2.380 1.00 0.00 C ATOM 8 CE LYS A 1 5.965 -17.354 -2.718 1.00 0.00 C ATOM 9 NZ LYS A 1 4.909 -18.392 -2.543 1.00 0.00 N ATOM 0 H1 LYS A 1 5.331 -13.249 -2.046 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.978 -11.746 -1.593 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.824 -12.742 -2.677 1.00 0.00 H new ATOM 0 HA LYS A 1 6.360 -13.284 0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.447 -14.898 -2.134 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.819 -15.328 -0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.820 -16.411 -0.321 1.00 0.00 H new ATOM 0 HG3 LYS A 1 4.987 -14.888 -0.565 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.198 -16.149 -2.400 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.531 -15.276 -3.129 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.349 -17.351 -3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.813 -17.539 -2.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.305 -19.329 -2.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.567 -18.377 -1.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.118 -18.194 -3.188 1.00 0.00 H new ATOM 25 N TRP A 2 8.367 -11.444 -0.723 1.00 0.00 N ATOM 26 CA TRP A 2 9.660 -10.728 -0.530 1.00 0.00 C ATOM 27 C TRP A 2 9.389 -9.230 -0.359 1.00 0.00 C ATOM 28 O TRP A 2 8.454 -8.836 0.311 1.00 0.00 O ATOM 29 CB TRP A 2 10.454 -11.006 -1.810 1.00 0.00 C ATOM 30 CG TRP A 2 11.889 -11.269 -1.471 1.00 0.00 C ATOM 31 CD1 TRP A 2 12.841 -10.319 -1.306 1.00 0.00 C ATOM 32 CD2 TRP A 2 12.552 -12.550 -1.263 1.00 0.00 C ATOM 33 NE1 TRP A 2 14.042 -10.937 -1.007 1.00 0.00 N ATOM 34 CE2 TRP A 2 13.915 -12.312 -0.968 1.00 0.00 C ATOM 35 CE3 TRP A 2 12.105 -13.883 -1.298 1.00 0.00 C ATOM 36 CZ2 TRP A 2 14.804 -13.358 -0.718 1.00 0.00 C ATOM 37 CZ3 TRP A 2 12.997 -14.939 -1.047 1.00 0.00 C ATOM 38 CH2 TRP A 2 14.344 -14.677 -0.759 1.00 0.00 C ATOM 0 H TRP A 2 7.598 -10.862 -1.056 1.00 0.00 H new ATOM 0 HA TRP A 2 10.205 -11.056 0.355 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.031 -11.864 -2.332 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.381 -10.154 -2.486 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.687 -9.254 -1.394 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.915 -10.438 -0.836 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.070 -14.096 -1.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 15.840 -13.150 -0.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.643 -15.959 -1.076 1.00 0.00 H new ATOM 0 HH2 TRP A 2 15.025 -15.493 -0.569 1.00 0.00 H new ATOM 49 N LYS A 3 10.183 -8.387 -0.962 1.00 0.00 N ATOM 50 CA LYS A 3 9.948 -6.921 -0.830 1.00 0.00 C ATOM 51 C LYS A 3 8.480 -6.596 -1.111 1.00 0.00 C ATOM 52 O LYS A 3 7.960 -5.582 -0.688 1.00 0.00 O ATOM 53 CB LYS A 3 10.856 -6.282 -1.880 1.00 0.00 C ATOM 54 CG LYS A 3 10.681 -4.764 -1.859 1.00 0.00 C ATOM 55 CD LYS A 3 12.047 -4.102 -1.681 1.00 0.00 C ATOM 56 CE LYS A 3 11.948 -2.993 -0.633 1.00 0.00 C ATOM 57 NZ LYS A 3 13.173 -2.170 -0.833 1.00 0.00 N ATOM 0 H LYS A 3 10.982 -8.649 -1.539 1.00 0.00 H new ATOM 0 HA LYS A 3 10.165 -6.552 0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.896 -6.540 -1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.615 -6.672 -2.869 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.218 -4.427 -2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.015 -4.474 -1.047 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.784 -4.843 -1.372 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.389 -3.689 -2.630 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.045 -2.398 -0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.908 -3.404 0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.180 -1.386 -0.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.016 -2.762 -0.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.180 -1.787 -1.800 1.00 0.00 H new ATOM 71 N LEU A 4 7.812 -7.459 -1.816 1.00 0.00 N ATOM 72 CA LEU A 4 6.372 -7.228 -2.134 1.00 0.00 C ATOM 73 C LEU A 4 5.519 -7.365 -0.868 1.00 0.00 C ATOM 74 O LEU A 4 4.323 -7.149 -0.885 1.00 0.00 O ATOM 75 CB LEU A 4 6.012 -8.324 -3.138 1.00 0.00 C ATOM 76 CG LEU A 4 7.017 -8.316 -4.291 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.002 -9.474 -4.118 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.272 -8.479 -5.618 1.00 0.00 C ATOM 0 H LEU A 4 8.202 -8.324 -2.191 1.00 0.00 H new ATOM 0 HA LEU A 4 6.192 -6.229 -2.532 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.016 -9.297 -2.646 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.004 -8.164 -3.520 1.00 0.00 H new ATOM 0 HG LEU A 4 7.561 -7.371 -4.291 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.718 -9.468 -4.940 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.533 -9.362 -3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.457 -10.418 -4.118 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.988 -8.473 -6.440 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.729 -9.424 -5.616 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.568 -7.656 -5.744 1.00 0.00 H new ATOM 90 N PHE A 5 6.127 -7.724 0.227 1.00 0.00 N ATOM 91 CA PHE A 5 5.365 -7.883 1.498 1.00 0.00 C ATOM 92 C PHE A 5 4.486 -6.663 1.760 1.00 0.00 C ATOM 93 O PHE A 5 3.521 -6.722 2.497 1.00 0.00 O ATOM 94 CB PHE A 5 6.444 -7.990 2.573 1.00 0.00 C ATOM 95 CG PHE A 5 6.550 -9.416 3.055 1.00 0.00 C ATOM 96 CD1 PHE A 5 5.464 -10.027 3.690 1.00 0.00 C ATOM 97 CD2 PHE A 5 7.740 -10.127 2.864 1.00 0.00 C ATOM 98 CE1 PHE A 5 5.568 -11.350 4.136 1.00 0.00 C ATOM 99 CE2 PHE A 5 7.845 -11.449 3.310 1.00 0.00 C ATOM 100 CZ PHE A 5 6.759 -12.061 3.945 1.00 0.00 C ATOM 0 H PHE A 5 7.126 -7.916 0.297 1.00 0.00 H new ATOM 0 HA PHE A 5 4.701 -8.747 1.474 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.403 -7.660 2.172 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.204 -7.332 3.408 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.545 -9.478 3.836 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.578 -9.655 2.372 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.730 -11.822 4.627 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.764 -11.997 3.164 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.839 -13.082 4.288 1.00 0.00 H new ATOM 110 N LYS A 6 4.829 -5.558 1.179 1.00 0.00 N ATOM 111 CA LYS A 6 4.035 -4.313 1.402 1.00 0.00 C ATOM 112 C LYS A 6 3.159 -3.980 0.189 1.00 0.00 C ATOM 113 O LYS A 6 2.598 -2.905 0.101 1.00 0.00 O ATOM 114 CB LYS A 6 5.082 -3.222 1.620 1.00 0.00 C ATOM 115 CG LYS A 6 5.520 -3.224 3.085 1.00 0.00 C ATOM 116 CD LYS A 6 4.858 -2.058 3.821 1.00 0.00 C ATOM 117 CE LYS A 6 5.851 -1.458 4.818 1.00 0.00 C ATOM 118 NZ LYS A 6 5.795 0.012 4.582 1.00 0.00 N ATOM 0 H LYS A 6 5.629 -5.455 0.554 1.00 0.00 H new ATOM 0 HA LYS A 6 3.353 -4.416 2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.942 -3.393 0.972 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.670 -2.249 1.353 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.245 -4.168 3.556 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.605 -3.140 3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.537 -1.298 3.108 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.965 -2.403 4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.577 -1.704 5.844 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.857 -1.846 4.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.451 0.493 5.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.067 0.216 3.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.828 0.354 4.751 1.00 0.00 H new ATOM 132 N LYS A 7 3.026 -4.880 -0.748 1.00 0.00 N ATOM 133 CA LYS A 7 2.174 -4.580 -1.939 1.00 0.00 C ATOM 134 C LYS A 7 0.893 -5.421 -1.907 1.00 0.00 C ATOM 135 O LYS A 7 -0.107 -5.064 -2.498 1.00 0.00 O ATOM 136 CB LYS A 7 3.027 -4.950 -3.155 1.00 0.00 C ATOM 137 CG LYS A 7 2.126 -5.048 -4.390 1.00 0.00 C ATOM 138 CD LYS A 7 2.902 -4.608 -5.632 1.00 0.00 C ATOM 139 CE LYS A 7 1.987 -4.691 -6.857 1.00 0.00 C ATOM 140 NZ LYS A 7 1.213 -3.418 -6.848 1.00 0.00 N ATOM 0 H LYS A 7 3.464 -5.801 -0.743 1.00 0.00 H new ATOM 0 HA LYS A 7 1.867 -3.535 -1.964 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.801 -4.199 -3.313 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.534 -5.900 -2.983 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.773 -6.072 -4.514 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.244 -4.421 -4.259 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.267 -3.589 -5.505 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.776 -5.244 -5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.565 -4.795 -7.775 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.326 -5.555 -6.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.227 -3.609 -7.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.237 -3.004 -5.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.634 -2.751 -7.526 1.00 0.00 H new ATOM 154 N ILE A 8 0.914 -6.533 -1.231 1.00 0.00 N ATOM 155 CA ILE A 8 -0.302 -7.390 -1.171 1.00 0.00 C ATOM 156 C ILE A 8 -1.439 -6.677 -0.423 1.00 0.00 C ATOM 157 O ILE A 8 -2.530 -6.547 -0.943 1.00 0.00 O ATOM 158 CB ILE A 8 0.140 -8.652 -0.426 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.058 -9.479 -1.329 1.00 0.00 C ATOM 160 CG2 ILE A 8 -1.084 -9.488 -0.047 1.00 0.00 C ATOM 161 CD1 ILE A 8 1.705 -10.594 -0.507 1.00 0.00 C ATOM 0 H ILE A 8 1.721 -6.887 -0.717 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.691 -7.619 -2.163 1.00 0.00 H new ATOM 0 HB ILE A 8 0.674 -8.365 0.480 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.488 -9.904 -2.155 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.826 -8.842 -1.767 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.762 -10.385 0.483 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.740 -8.902 0.597 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.623 -9.774 -0.950 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.360 -11.185 -1.147 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.288 -10.157 0.303 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.929 -11.236 -0.090 1.00 0.00 H new ATOM 173 N PRO A 9 -1.157 -6.240 0.780 1.00 0.00 N ATOM 174 CA PRO A 9 -2.188 -5.543 1.602 1.00 0.00 C ATOM 175 C PRO A 9 -2.591 -4.195 0.990 1.00 0.00 C ATOM 176 O PRO A 9 -3.479 -3.529 1.484 1.00 0.00 O ATOM 177 CB PRO A 9 -1.492 -5.341 2.947 1.00 0.00 C ATOM 178 CG PRO A 9 -0.036 -5.363 2.624 1.00 0.00 C ATOM 179 CD PRO A 9 0.124 -6.342 1.495 1.00 0.00 C ATOM 0 HA PRO A 9 -3.115 -6.113 1.675 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.782 -4.396 3.405 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.754 -6.131 3.651 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.314 -4.372 2.334 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.551 -5.667 3.490 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.966 -6.083 0.853 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.302 -7.353 1.861 1.00 0.00 H new ATOM 187 N LYS A 10 -1.959 -3.781 -0.074 1.00 0.00 N ATOM 188 CA LYS A 10 -2.335 -2.473 -0.689 1.00 0.00 C ATOM 189 C LYS A 10 -3.832 -2.460 -1.016 1.00 0.00 C ATOM 190 O LYS A 10 -4.432 -1.418 -1.194 1.00 0.00 O ATOM 191 CB LYS A 10 -1.506 -2.373 -1.970 1.00 0.00 C ATOM 192 CG LYS A 10 -0.169 -1.693 -1.666 1.00 0.00 C ATOM 193 CD LYS A 10 -0.392 -0.199 -1.421 1.00 0.00 C ATOM 194 CE LYS A 10 0.916 0.559 -1.660 1.00 0.00 C ATOM 195 NZ LYS A 10 1.015 1.522 -0.526 1.00 0.00 N ATOM 0 H LYS A 10 -1.205 -4.285 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.144 -1.634 -0.020 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.334 -3.367 -2.382 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.051 -1.805 -2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.291 -2.150 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.520 -1.836 -2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.169 0.177 -2.086 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.739 -0.035 -0.401 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.768 -0.120 -1.677 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.902 1.078 -2.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.888 2.080 -0.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.194 2.160 -0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.033 0.999 0.373 1.00 0.00 H new ATOM 209 N PHE A 11 -4.438 -3.613 -1.098 1.00 0.00 N ATOM 210 CA PHE A 11 -5.893 -3.676 -1.417 1.00 0.00 C ATOM 211 C PHE A 11 -6.722 -3.093 -0.269 1.00 0.00 C ATOM 212 O PHE A 11 -7.629 -2.312 -0.481 1.00 0.00 O ATOM 213 CB PHE A 11 -6.193 -5.165 -1.585 1.00 0.00 C ATOM 214 CG PHE A 11 -7.673 -5.355 -1.802 1.00 0.00 C ATOM 215 CD1 PHE A 11 -8.223 -5.176 -3.077 1.00 0.00 C ATOM 216 CD2 PHE A 11 -8.498 -5.709 -0.728 1.00 0.00 C ATOM 217 CE1 PHE A 11 -9.597 -5.351 -3.278 1.00 0.00 C ATOM 218 CE2 PHE A 11 -9.872 -5.883 -0.927 1.00 0.00 C ATOM 219 CZ PHE A 11 -10.422 -5.705 -2.203 1.00 0.00 C ATOM 0 H PHE A 11 -3.987 -4.517 -0.957 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.142 -3.100 -2.308 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.635 -5.567 -2.431 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.870 -5.715 -0.701 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.587 -4.903 -3.906 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -8.074 -5.848 0.255 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.021 -5.213 -4.262 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -10.508 -6.154 -0.097 1.00 0.00 H new ATOM 0 HZ PHE A 11 -11.482 -5.841 -2.358 1.00 0.00 H new ATOM 229 N LEU A 12 -6.426 -3.471 0.945 1.00 0.00 N ATOM 230 CA LEU A 12 -7.209 -2.939 2.100 1.00 0.00 C ATOM 231 C LEU A 12 -7.412 -1.430 1.948 1.00 0.00 C ATOM 232 O LEU A 12 -8.402 -0.880 2.389 1.00 0.00 O ATOM 233 CB LEU A 12 -6.365 -3.247 3.338 1.00 0.00 C ATOM 234 CG LEU A 12 -7.042 -4.352 4.151 1.00 0.00 C ATOM 235 CD1 LEU A 12 -6.805 -5.702 3.473 1.00 0.00 C ATOM 236 CD2 LEU A 12 -6.454 -4.384 5.563 1.00 0.00 C ATOM 0 H LEU A 12 -5.679 -4.122 1.188 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.200 -3.389 2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.364 -3.560 3.041 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.251 -2.350 3.947 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.112 -4.154 4.208 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.287 -6.490 4.052 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.224 -5.683 2.467 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.734 -5.897 3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.938 -5.172 6.141 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.383 -4.580 5.507 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.622 -3.423 6.049 1.00 0.00 H new ATOM 248 N HIS A 13 -6.486 -0.756 1.324 1.00 0.00 N ATOM 249 CA HIS A 13 -6.634 0.717 1.141 1.00 0.00 C ATOM 250 C HIS A 13 -7.735 1.004 0.120 1.00 0.00 C ATOM 251 O HIS A 13 -8.514 1.923 0.274 1.00 0.00 O ATOM 252 CB HIS A 13 -5.279 1.196 0.619 1.00 0.00 C ATOM 253 CG HIS A 13 -5.151 2.677 0.854 1.00 0.00 C ATOM 254 ND1 HIS A 13 -6.254 3.511 0.929 1.00 0.00 N ATOM 255 CD2 HIS A 13 -4.055 3.487 1.031 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.804 4.762 1.141 1.00 0.00 C ATOM 257 NE2 HIS A 13 -4.470 4.802 1.212 1.00 0.00 N ATOM 0 H HIS A 13 -5.635 -1.160 0.933 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.910 1.224 2.065 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.473 0.665 1.125 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.187 0.976 -0.445 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -7.230 3.229 0.840 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.028 3.153 1.030 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.443 5.627 1.241 1.00 0.00 H new ATOM 265 N SER A 14 -7.808 0.222 -0.921 1.00 0.00 N ATOM 266 CA SER A 14 -8.862 0.451 -1.949 1.00 0.00 C ATOM 267 C SER A 14 -10.224 0.023 -1.408 1.00 0.00 C ATOM 268 O SER A 14 -11.258 0.485 -1.850 1.00 0.00 O ATOM 269 CB SER A 14 -8.454 -0.419 -3.137 1.00 0.00 C ATOM 270 OG SER A 14 -7.571 -1.441 -2.689 1.00 0.00 O ATOM 0 H SER A 14 -7.185 -0.564 -1.104 1.00 0.00 H new ATOM 0 HA SER A 14 -8.948 1.501 -2.228 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.337 -0.862 -3.599 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.967 0.190 -3.899 1.00 0.00 H new ATOM 0 HG SER A 14 -7.982 -1.925 -1.943 1.00 0.00 H new ATOM 276 N ALA A 15 -10.227 -0.852 -0.450 1.00 0.00 N ATOM 277 CA ALA A 15 -11.517 -1.319 0.133 1.00 0.00 C ATOM 278 C ALA A 15 -12.081 -0.258 1.080 1.00 0.00 C ATOM 279 O ALA A 15 -13.179 -0.383 1.586 1.00 0.00 O ATOM 280 CB ALA A 15 -11.173 -2.594 0.903 1.00 0.00 C ATOM 0 H ALA A 15 -9.391 -1.268 -0.041 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.272 -1.500 -0.632 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.076 -2.997 1.361 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.754 -3.331 0.218 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.443 -2.364 1.680 1.00 0.00 H new ATOM 286 N LYS A 16 -11.341 0.789 1.325 1.00 0.00 N ATOM 287 CA LYS A 16 -11.845 1.851 2.239 1.00 0.00 C ATOM 288 C LYS A 16 -13.004 2.603 1.579 1.00 0.00 C ATOM 289 O LYS A 16 -13.819 3.212 2.242 1.00 0.00 O ATOM 290 CB LYS A 16 -10.656 2.787 2.460 1.00 0.00 C ATOM 291 CG LYS A 16 -9.874 2.341 3.699 1.00 0.00 C ATOM 292 CD LYS A 16 -9.368 3.571 4.453 1.00 0.00 C ATOM 293 CE LYS A 16 -9.769 3.470 5.926 1.00 0.00 C ATOM 294 NZ LYS A 16 -11.151 4.021 5.986 1.00 0.00 N ATOM 0 H LYS A 16 -10.414 0.954 0.933 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.220 1.444 3.178 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.006 2.779 1.585 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.006 3.812 2.588 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.512 1.740 4.348 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.035 1.711 3.405 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.284 3.644 4.365 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.785 4.477 4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.740 2.437 6.273 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.089 4.039 6.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.497 3.986 6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.146 5.007 5.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.777 3.455 5.378 1.00 0.00 H new ATOM 308 N LYS A 17 -13.083 2.563 0.275 1.00 0.00 N ATOM 309 CA LYS A 17 -14.191 3.278 -0.422 1.00 0.00 C ATOM 310 C LYS A 17 -15.542 2.699 0.007 1.00 0.00 C ATOM 311 O LYS A 17 -16.581 3.280 -0.236 1.00 0.00 O ATOM 312 CB LYS A 17 -13.951 3.032 -1.913 1.00 0.00 C ATOM 313 CG LYS A 17 -13.936 4.371 -2.655 1.00 0.00 C ATOM 314 CD LYS A 17 -13.555 4.146 -4.122 1.00 0.00 C ATOM 315 CE LYS A 17 -13.264 5.494 -4.785 1.00 0.00 C ATOM 316 NZ LYS A 17 -14.425 5.741 -5.685 1.00 0.00 N ATOM 0 H LYS A 17 -12.432 2.069 -0.335 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.209 4.342 -0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.004 2.513 -2.059 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -14.733 2.389 -2.317 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -14.916 4.843 -2.592 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -13.225 5.050 -2.185 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -12.679 3.500 -4.187 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.365 3.638 -4.646 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.165 6.286 -4.042 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.330 5.464 -5.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.297 6.649 -6.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.490 4.975 -6.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -15.300 5.771 -5.123 1.00 0.00 H new ATOM 330 N PHE A 18 -15.537 1.560 0.645 1.00 0.00 N ATOM 331 CA PHE A 18 -16.823 0.950 1.090 1.00 0.00 C ATOM 332 C PHE A 18 -17.116 1.336 2.540 1.00 0.00 C ATOM 333 O PHE A 18 -18.248 1.304 2.978 1.00 0.00 O ATOM 334 CB PHE A 18 -16.612 -0.561 0.970 1.00 0.00 C ATOM 335 CG PHE A 18 -17.580 -1.124 -0.042 1.00 0.00 C ATOM 336 CD1 PHE A 18 -18.957 -0.925 0.119 1.00 0.00 C ATOM 337 CD2 PHE A 18 -17.100 -1.844 -1.142 1.00 0.00 C ATOM 338 CE1 PHE A 18 -19.853 -1.447 -0.821 1.00 0.00 C ATOM 339 CE2 PHE A 18 -17.997 -2.366 -2.081 1.00 0.00 C ATOM 340 CZ PHE A 18 -19.373 -2.167 -1.921 1.00 0.00 C ATOM 0 H PHE A 18 -14.699 1.026 0.877 1.00 0.00 H new ATOM 0 HA PHE A 18 -17.668 1.291 0.492 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -15.587 -0.773 0.666 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -16.763 -1.038 1.938 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.327 -0.369 0.968 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -16.038 -1.997 -1.266 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -20.915 -1.294 -0.697 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -17.627 -2.923 -2.929 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.065 -2.569 -2.647 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.130 1.700 3.315 1.00 0.00 N TER 353 NH2 A 19