USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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+ 132:sc= -1.04 (180deg=-2.44!) 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+ -150:sc= -0.0981 (180deg=-0.501) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.333 K(o=-0.33,f=-1.1) USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 6.104 1.747 -4.189 1.00 0.00 N ATOM 2 CA LYS A 1 7.329 2.479 -4.635 1.00 0.00 C ATOM 3 C LYS A 1 8.553 2.023 -3.830 1.00 0.00 C ATOM 4 O LYS A 1 9.651 1.954 -4.347 1.00 0.00 O ATOM 5 CB LYS A 1 7.040 3.966 -4.396 1.00 0.00 C ATOM 6 CG LYS A 1 6.594 4.195 -2.949 1.00 0.00 C ATOM 7 CD LYS A 1 5.335 5.067 -2.939 1.00 0.00 C ATOM 8 CE LYS A 1 4.754 5.114 -1.524 1.00 0.00 C ATOM 9 NZ LYS A 1 4.024 6.411 -1.450 1.00 0.00 N ATOM 0 H1 LYS A 1 5.332 2.426 -4.033 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.822 1.064 -4.921 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.305 1.242 -3.302 1.00 0.00 H new ATOM 0 HA LYS A 1 7.554 2.283 -5.683 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.933 4.555 -4.606 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.264 4.307 -5.081 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.393 3.240 -2.463 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.390 4.679 -2.383 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.576 6.075 -3.278 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.597 4.665 -3.633 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.084 4.273 -1.344 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.541 5.061 -0.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.597 6.516 -0.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.688 7.193 -1.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.276 6.430 -2.173 1.00 0.00 H new ATOM 25 N TRP A 2 8.381 1.708 -2.574 1.00 0.00 N ATOM 26 CA TRP A 2 9.546 1.256 -1.759 1.00 0.00 C ATOM 27 C TRP A 2 9.621 -0.274 -1.743 1.00 0.00 C ATOM 28 O TRP A 2 8.948 -0.948 -2.498 1.00 0.00 O ATOM 29 CB TRP A 2 9.281 1.793 -0.354 1.00 0.00 C ATOM 30 CG TRP A 2 10.207 2.932 -0.074 1.00 0.00 C ATOM 31 CD1 TRP A 2 11.478 3.029 -0.525 1.00 0.00 C ATOM 32 CD2 TRP A 2 9.956 4.133 0.710 1.00 0.00 C ATOM 33 NE1 TRP A 2 12.024 4.216 -0.069 1.00 0.00 N ATOM 34 CE2 TRP A 2 11.124 4.931 0.697 1.00 0.00 C ATOM 35 CE3 TRP A 2 8.838 4.603 1.424 1.00 0.00 C ATOM 36 CZ2 TRP A 2 11.180 6.154 1.370 1.00 0.00 C ATOM 37 CZ3 TRP A 2 8.891 5.831 2.102 1.00 0.00 C ATOM 38 CH2 TRP A 2 10.060 6.605 2.075 1.00 0.00 C ATOM 0 H TRP A 2 7.490 1.744 -2.079 1.00 0.00 H new ATOM 0 HA TRP A 2 10.493 1.616 -2.161 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.246 2.122 -0.268 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.426 1.003 0.382 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.984 2.300 -1.140 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.974 4.525 -0.273 1.00 0.00 H new ATOM 0 HE3 TRP A 2 7.933 4.015 1.450 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.082 6.747 1.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.027 6.181 2.647 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.095 7.549 2.599 1.00 0.00 H new ATOM 49 N LYS A 3 10.438 -0.826 -0.887 1.00 0.00 N ATOM 50 CA LYS A 3 10.560 -2.310 -0.820 1.00 0.00 C ATOM 51 C LYS A 3 9.754 -2.853 0.353 1.00 0.00 C ATOM 52 O LYS A 3 8.680 -3.399 0.191 1.00 0.00 O ATOM 53 CB LYS A 3 12.050 -2.572 -0.614 1.00 0.00 C ATOM 54 CG LYS A 3 12.783 -2.390 -1.942 1.00 0.00 C ATOM 55 CD LYS A 3 13.602 -1.099 -1.901 1.00 0.00 C ATOM 56 CE LYS A 3 15.030 -1.414 -1.453 1.00 0.00 C ATOM 57 NZ LYS A 3 15.836 -0.238 -1.885 1.00 0.00 N ATOM 0 H LYS A 3 11.027 -0.313 -0.231 1.00 0.00 H new ATOM 0 HA LYS A 3 10.179 -2.798 -1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.452 -1.887 0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 3 12.204 -3.583 -0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.437 -3.242 -2.128 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.067 -2.353 -2.763 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.613 -0.632 -2.886 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.143 -0.387 -1.215 1.00 0.00 H new ATOM 0 HE2 LYS A 3 15.083 -1.554 -0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.394 -2.333 -1.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 16.830 -0.379 -1.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.772 -0.133 -2.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 15.470 0.621 -1.427 1.00 0.00 H new ATOM 71 N LEU A 4 10.269 -2.702 1.532 1.00 0.00 N ATOM 72 CA LEU A 4 9.543 -3.202 2.733 1.00 0.00 C ATOM 73 C LEU A 4 8.165 -2.552 2.812 1.00 0.00 C ATOM 74 O LEU A 4 7.283 -3.011 3.508 1.00 0.00 O ATOM 75 CB LEU A 4 10.408 -2.796 3.926 1.00 0.00 C ATOM 76 CG LEU A 4 10.520 -1.272 3.980 1.00 0.00 C ATOM 77 CD1 LEU A 4 10.100 -0.779 5.366 1.00 0.00 C ATOM 78 CD2 LEU A 4 11.969 -0.858 3.711 1.00 0.00 C ATOM 0 H LEU A 4 11.165 -2.253 1.722 1.00 0.00 H new ATOM 0 HA LEU A 4 9.386 -4.280 2.706 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.970 -3.172 4.851 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.399 -3.241 3.838 1.00 0.00 H new ATOM 0 HG LEU A 4 9.869 -0.833 3.224 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.180 0.307 5.405 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.069 -1.075 5.560 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.752 -1.218 6.121 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.050 0.228 3.749 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.619 -1.297 4.467 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.271 -1.210 2.724 1.00 0.00 H new ATOM 90 N PHE A 5 7.973 -1.495 2.087 1.00 0.00 N ATOM 91 CA PHE A 5 6.650 -0.817 2.092 1.00 0.00 C ATOM 92 C PHE A 5 5.650 -1.649 1.291 1.00 0.00 C ATOM 93 O PHE A 5 4.470 -1.365 1.260 1.00 0.00 O ATOM 94 CB PHE A 5 6.902 0.523 1.404 1.00 0.00 C ATOM 95 CG PHE A 5 6.103 1.611 2.082 1.00 0.00 C ATOM 96 CD1 PHE A 5 6.231 1.816 3.461 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.239 2.417 1.331 1.00 0.00 C ATOM 98 CE1 PHE A 5 5.494 2.827 4.089 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.502 3.428 1.960 1.00 0.00 C ATOM 100 CZ PHE A 5 4.630 3.633 3.338 1.00 0.00 C ATOM 0 H PHE A 5 8.677 -1.066 1.487 1.00 0.00 H new ATOM 0 HA PHE A 5 6.240 -0.691 3.094 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.964 0.765 1.439 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.624 0.459 0.352 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.898 1.194 4.040 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.141 2.259 0.267 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.592 2.985 5.153 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.835 4.050 1.381 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.062 4.413 3.823 1.00 0.00 H new ATOM 110 N LYS A 6 6.121 -2.678 0.641 1.00 0.00 N ATOM 111 CA LYS A 6 5.201 -3.533 -0.163 1.00 0.00 C ATOM 112 C LYS A 6 5.074 -4.920 0.474 1.00 0.00 C ATOM 113 O LYS A 6 4.195 -5.689 0.141 1.00 0.00 O ATOM 114 CB LYS A 6 5.826 -3.595 -1.570 1.00 0.00 C ATOM 115 CG LYS A 6 6.591 -4.910 -1.776 1.00 0.00 C ATOM 116 CD LYS A 6 7.557 -4.760 -2.953 1.00 0.00 C ATOM 117 CE LYS A 6 6.893 -5.280 -4.230 1.00 0.00 C ATOM 118 NZ LYS A 6 7.195 -4.254 -5.267 1.00 0.00 N ATOM 0 H LYS A 6 7.100 -2.963 0.631 1.00 0.00 H new ATOM 0 HA LYS A 6 4.189 -3.132 -0.208 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.044 -3.504 -2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.502 -2.751 -1.709 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.141 -5.169 -0.871 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.892 -5.724 -1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.837 -3.714 -3.076 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.475 -5.314 -2.756 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.290 -6.255 -4.512 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.818 -5.400 -4.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.772 -4.541 -6.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.799 -3.338 -4.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.225 -4.166 -5.379 1.00 0.00 H new ATOM 132 N LYS A 7 5.937 -5.240 1.394 1.00 0.00 N ATOM 133 CA LYS A 7 5.848 -6.574 2.053 1.00 0.00 C ATOM 134 C LYS A 7 4.581 -6.635 2.912 1.00 0.00 C ATOM 135 O LYS A 7 4.188 -7.679 3.394 1.00 0.00 O ATOM 136 CB LYS A 7 7.116 -6.689 2.912 1.00 0.00 C ATOM 137 CG LYS A 7 6.906 -5.995 4.262 1.00 0.00 C ATOM 138 CD LYS A 7 8.115 -6.248 5.163 1.00 0.00 C ATOM 139 CE LYS A 7 8.232 -7.747 5.443 1.00 0.00 C ATOM 140 NZ LYS A 7 9.391 -8.200 4.626 1.00 0.00 N ATOM 0 H LYS A 7 6.697 -4.641 1.718 1.00 0.00 H new ATOM 0 HA LYS A 7 5.787 -7.396 1.339 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.363 -7.739 3.069 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.960 -6.237 2.390 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.768 -4.924 4.114 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.000 -6.370 4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.023 -5.884 4.683 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.007 -5.699 6.098 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.397 -7.939 6.503 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.320 -8.274 5.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.251 -9.192 4.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.469 -7.607 3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.264 -8.119 5.186 1.00 0.00 H new ATOM 154 N ILE A 8 3.943 -5.515 3.096 1.00 0.00 N ATOM 155 CA ILE A 8 2.697 -5.478 3.912 1.00 0.00 C ATOM 156 C ILE A 8 1.528 -5.003 3.045 1.00 0.00 C ATOM 157 O ILE A 8 1.700 -4.166 2.180 1.00 0.00 O ATOM 158 CB ILE A 8 2.984 -4.470 5.031 1.00 0.00 C ATOM 159 CG1 ILE A 8 3.909 -5.106 6.074 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.672 -4.059 5.704 1.00 0.00 C ATOM 161 CD1 ILE A 8 3.345 -6.462 6.502 1.00 0.00 C ATOM 0 H ILE A 8 4.233 -4.615 2.713 1.00 0.00 H new ATOM 0 HA ILE A 8 2.427 -6.456 4.310 1.00 0.00 H new ATOM 0 HB ILE A 8 3.466 -3.591 4.604 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.909 -5.231 5.659 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.003 -4.450 6.940 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.880 -3.343 6.499 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.012 -3.602 4.966 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.188 -4.940 6.127 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.004 -6.913 7.244 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.354 -6.324 6.934 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.274 -7.117 5.634 1.00 0.00 H new ATOM 173 N PRO A 9 0.375 -5.555 3.305 1.00 0.00 N ATOM 174 CA PRO A 9 -0.840 -5.183 2.536 1.00 0.00 C ATOM 175 C PRO A 9 -1.327 -3.789 2.945 1.00 0.00 C ATOM 176 O PRO A 9 -2.479 -3.598 3.280 1.00 0.00 O ATOM 177 CB PRO A 9 -1.856 -6.250 2.934 1.00 0.00 C ATOM 178 CG PRO A 9 -1.405 -6.733 4.276 1.00 0.00 C ATOM 179 CD PRO A 9 0.093 -6.567 4.328 1.00 0.00 C ATOM 0 HA PRO A 9 -0.670 -5.142 1.460 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.864 -5.837 2.981 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.879 -7.064 2.209 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.883 -6.162 5.071 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.682 -7.777 4.422 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.424 -6.241 5.314 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.606 -7.505 4.114 1.00 0.00 H new ATOM 187 N LYS A 10 -0.461 -2.812 2.917 1.00 0.00 N ATOM 188 CA LYS A 10 -0.884 -1.436 3.302 1.00 0.00 C ATOM 189 C LYS A 10 -1.563 -0.749 2.114 1.00 0.00 C ATOM 190 O LYS A 10 -2.007 0.378 2.207 1.00 0.00 O ATOM 191 CB LYS A 10 0.410 -0.713 3.685 1.00 0.00 C ATOM 192 CG LYS A 10 0.079 0.533 4.511 1.00 0.00 C ATOM 193 CD LYS A 10 0.000 0.164 5.996 1.00 0.00 C ATOM 194 CE LYS A 10 -0.793 1.238 6.746 1.00 0.00 C ATOM 195 NZ LYS A 10 -0.565 0.952 8.191 1.00 0.00 N ATOM 0 H LYS A 10 0.517 -2.907 2.645 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.601 -1.433 4.123 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.055 -1.380 4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.960 -0.431 2.787 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.842 1.296 4.356 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.869 0.958 4.181 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.480 -0.808 6.116 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.003 0.078 6.414 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.448 2.238 6.483 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.853 1.191 6.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.078 1.649 8.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.909 -0.004 8.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.452 1.011 8.400 1.00 0.00 H new ATOM 209 N PHE A 11 -1.655 -1.424 1.001 1.00 0.00 N ATOM 210 CA PHE A 11 -2.313 -0.815 -0.190 1.00 0.00 C ATOM 211 C PHE A 11 -3.828 -0.989 -0.093 1.00 0.00 C ATOM 212 O PHE A 11 -4.593 -0.099 -0.408 1.00 0.00 O ATOM 213 CB PHE A 11 -1.751 -1.575 -1.392 1.00 0.00 C ATOM 214 CG PHE A 11 -2.285 -2.987 -1.388 1.00 0.00 C ATOM 215 CD1 PHE A 11 -1.615 -3.988 -0.673 1.00 0.00 C ATOM 216 CD2 PHE A 11 -3.450 -3.296 -2.100 1.00 0.00 C ATOM 217 CE1 PHE A 11 -2.111 -5.297 -0.671 1.00 0.00 C ATOM 218 CE2 PHE A 11 -3.945 -4.605 -2.098 1.00 0.00 C ATOM 219 CZ PHE A 11 -3.276 -5.606 -1.383 1.00 0.00 C ATOM 0 H PHE A 11 -1.303 -2.372 0.865 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.121 0.255 -0.270 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.031 -1.072 -2.317 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.662 -1.586 -1.352 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.716 -3.750 -0.124 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.967 -2.524 -2.651 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.595 -6.069 -0.120 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.843 -4.843 -2.648 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.659 -6.616 -1.381 1.00 0.00 H new ATOM 229 N LEU A 12 -4.259 -2.128 0.355 1.00 0.00 N ATOM 230 CA LEU A 12 -5.725 -2.374 0.496 1.00 0.00 C ATOM 231 C LEU A 12 -6.217 -1.792 1.816 1.00 0.00 C ATOM 232 O LEU A 12 -7.386 -1.506 1.992 1.00 0.00 O ATOM 233 CB LEU A 12 -5.894 -3.894 0.494 1.00 0.00 C ATOM 234 CG LEU A 12 -5.162 -4.493 1.696 1.00 0.00 C ATOM 235 CD1 LEU A 12 -6.122 -4.577 2.881 1.00 0.00 C ATOM 236 CD2 LEU A 12 -4.664 -5.897 1.346 1.00 0.00 C ATOM 0 H LEU A 12 -3.661 -2.906 0.632 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.297 -1.908 -0.307 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.952 -4.152 0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.498 -4.313 -0.431 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.312 -3.862 1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.604 -5.004 3.740 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.479 -3.578 3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.970 -5.209 2.618 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.143 -6.322 2.204 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.513 -6.530 1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.981 -5.840 0.498 1.00 0.00 H new ATOM 248 N HIS A 13 -5.325 -1.610 2.741 1.00 0.00 N ATOM 249 CA HIS A 13 -5.720 -1.040 4.058 1.00 0.00 C ATOM 250 C HIS A 13 -6.078 0.431 3.885 1.00 0.00 C ATOM 251 O HIS A 13 -7.052 0.922 4.422 1.00 0.00 O ATOM 252 CB HIS A 13 -4.491 -1.204 4.951 1.00 0.00 C ATOM 253 CG HIS A 13 -4.867 -0.921 6.378 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.205 0.351 6.813 1.00 0.00 N ATOM 255 CD2 HIS A 13 -4.966 -1.733 7.481 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.490 0.268 8.125 1.00 0.00 C ATOM 257 NE2 HIS A 13 -5.360 -0.980 8.584 1.00 0.00 N ATOM 0 H HIS A 13 -4.334 -1.831 2.644 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.590 -1.535 4.489 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.096 -2.216 4.862 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.702 -0.524 4.630 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.768 -2.795 7.491 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.788 1.109 8.734 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.516 -1.310 9.537 1.00 0.00 H new ATOM 265 N SER A 14 -5.300 1.125 3.118 1.00 0.00 N ATOM 266 CA SER A 14 -5.580 2.566 2.871 1.00 0.00 C ATOM 267 C SER A 14 -6.615 2.694 1.756 1.00 0.00 C ATOM 268 O SER A 14 -7.223 3.730 1.563 1.00 0.00 O ATOM 269 CB SER A 14 -4.242 3.168 2.442 1.00 0.00 C ATOM 270 OG SER A 14 -4.296 4.581 2.582 1.00 0.00 O ATOM 0 H SER A 14 -4.474 0.758 2.645 1.00 0.00 H new ATOM 0 HA SER A 14 -5.980 3.075 3.748 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.435 2.761 3.052 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.025 2.902 1.407 1.00 0.00 H new ATOM 0 HG SER A 14 -3.439 4.970 2.309 1.00 0.00 H new ATOM 276 N ALA A 15 -6.824 1.636 1.028 1.00 0.00 N ATOM 277 CA ALA A 15 -7.824 1.669 -0.074 1.00 0.00 C ATOM 278 C ALA A 15 -9.202 1.966 0.500 1.00 0.00 C ATOM 279 O ALA A 15 -9.874 2.898 0.105 1.00 0.00 O ATOM 280 CB ALA A 15 -7.783 0.269 -0.689 1.00 0.00 C ATOM 0 H ALA A 15 -6.343 0.745 1.149 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.610 2.438 -0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -8.495 0.212 -1.512 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.780 0.065 -1.063 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.045 -0.469 0.069 1.00 0.00 H new ATOM 286 N LYS A 16 -9.614 1.179 1.440 1.00 0.00 N ATOM 287 CA LYS A 16 -10.940 1.391 2.074 1.00 0.00 C ATOM 288 C LYS A 16 -10.873 2.582 3.028 1.00 0.00 C ATOM 289 O LYS A 16 -11.879 3.102 3.468 1.00 0.00 O ATOM 290 CB LYS A 16 -11.210 0.099 2.838 1.00 0.00 C ATOM 291 CG LYS A 16 -12.713 -0.073 3.039 1.00 0.00 C ATOM 292 CD LYS A 16 -13.378 -0.380 1.696 1.00 0.00 C ATOM 293 CE LYS A 16 -12.935 -1.762 1.211 1.00 0.00 C ATOM 294 NZ LYS A 16 -13.825 -2.067 0.057 1.00 0.00 N ATOM 0 H LYS A 16 -9.085 0.386 1.804 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.726 1.609 1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.807 -0.751 2.288 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.704 0.123 3.803 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -12.906 -0.881 3.745 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -13.139 0.834 3.468 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -14.463 -0.350 1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -13.107 0.379 0.962 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.887 -1.758 0.911 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.039 -2.509 1.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.583 -3.001 -0.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.816 -2.070 0.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.699 -1.343 -0.679 1.00 0.00 H new ATOM 308 N LYS A 17 -9.687 3.018 3.342 1.00 0.00 N ATOM 309 CA LYS A 17 -9.534 4.182 4.262 1.00 0.00 C ATOM 310 C LYS A 17 -9.615 5.494 3.475 1.00 0.00 C ATOM 311 O LYS A 17 -9.148 6.525 3.918 1.00 0.00 O ATOM 312 CB LYS A 17 -8.150 4.011 4.891 1.00 0.00 C ATOM 313 CG LYS A 17 -8.157 4.602 6.304 1.00 0.00 C ATOM 314 CD LYS A 17 -6.721 4.874 6.758 1.00 0.00 C ATOM 315 CE LYS A 17 -6.218 6.175 6.130 1.00 0.00 C ATOM 316 NZ LYS A 17 -5.161 6.667 7.059 1.00 0.00 N ATOM 0 H LYS A 17 -8.813 2.618 3.001 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.320 4.220 5.016 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.883 2.955 4.928 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -7.397 4.509 4.280 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.734 5.526 6.319 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.642 3.912 6.994 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.680 4.944 7.845 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.075 4.046 6.468 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.817 6.002 5.131 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.024 6.902 6.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.767 7.558 6.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.574 6.829 8.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.404 5.957 7.131 1.00 0.00 H new ATOM 330 N PHE A 18 -10.204 5.463 2.310 1.00 0.00 N ATOM 331 CA PHE A 18 -10.317 6.705 1.494 1.00 0.00 C ATOM 332 C PHE A 18 -11.671 6.744 0.778 1.00 0.00 C ATOM 333 O PHE A 18 -11.737 6.708 -0.435 1.00 0.00 O ATOM 334 CB PHE A 18 -9.175 6.614 0.482 1.00 0.00 C ATOM 335 CG PHE A 18 -8.448 7.934 0.425 1.00 0.00 C ATOM 336 CD1 PHE A 18 -7.597 8.308 1.471 1.00 0.00 C ATOM 337 CD2 PHE A 18 -8.624 8.783 -0.673 1.00 0.00 C ATOM 338 CE1 PHE A 18 -6.921 9.532 1.419 1.00 0.00 C ATOM 339 CE2 PHE A 18 -7.948 10.007 -0.726 1.00 0.00 C ATOM 340 CZ PHE A 18 -7.097 10.382 0.320 1.00 0.00 C ATOM 0 H PHE A 18 -10.612 4.629 1.888 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.254 7.609 2.100 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.486 5.819 0.766 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -9.567 6.360 -0.503 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.462 7.652 2.318 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -9.281 8.494 -1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.264 9.821 2.226 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.083 10.662 -1.574 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.576 11.327 0.280 1.00 0.00 H new HETATM 350 N NH2 A 19 -12.767 6.817 1.485 1.00 0.00 N TER 353 NH2 A 19