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 Set 1.1: A 12 LYS NZ :NH3+ -137:sc= -0.615 (180deg=-2.46!) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.367 X(o=-0.98,f=-1) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 175:sc= 0.241 (180deg=0.227) USER MOD Single : A 3 LYS NZ :NH3+ -141:sc= -0.421 (180deg=-2.14!) 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 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+ 166:sc= -0.0293 (180deg=-0.0907) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.204 -9.824 -9.303 1.00 0.00 N ATOM 2 CA LYS A 1 -12.897 -10.492 -9.046 1.00 0.00 C ATOM 3 C LYS A 1 -12.537 -10.398 -7.561 1.00 0.00 C ATOM 4 O LYS A 1 -13.324 -9.962 -6.746 1.00 0.00 O ATOM 5 CB LYS A 1 -11.880 -9.719 -9.887 1.00 0.00 C ATOM 6 CG LYS A 1 -11.133 -10.687 -10.809 1.00 0.00 C ATOM 7 CD LYS A 1 -9.629 -10.563 -10.563 1.00 0.00 C ATOM 8 CE LYS A 1 -8.868 -11.395 -11.597 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.648 -11.865 -10.885 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.437 -9.895 -10.314 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.947 -10.288 -8.743 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.141 -8.822 -9.031 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.921 -11.551 -9.304 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.387 -8.956 -10.478 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.174 -9.202 -9.237 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.460 -11.710 -10.623 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.362 -10.464 -11.851 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.325 -9.518 -10.627 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.386 -10.904 -9.557 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.468 -12.234 -11.949 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.610 -10.799 -12.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.115 -12.512 -11.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.052 -11.048 -10.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.924 -12.363 -10.015 1.00 0.00 H new ATOM 25 N TRP A 2 -11.346 -10.791 -7.212 1.00 0.00 N ATOM 26 CA TRP A 2 -10.918 -10.716 -5.786 1.00 0.00 C ATOM 27 C TRP A 2 -9.738 -9.759 -5.668 1.00 0.00 C ATOM 28 O TRP A 2 -8.739 -10.037 -5.034 1.00 0.00 O ATOM 29 CB TRP A 2 -10.511 -12.136 -5.411 1.00 0.00 C ATOM 30 CG TRP A 2 -9.603 -12.692 -6.457 1.00 0.00 C ATOM 31 CD1 TRP A 2 -10.005 -13.285 -7.601 1.00 0.00 C ATOM 32 CD2 TRP A 2 -8.149 -12.714 -6.471 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.889 -13.680 -8.317 1.00 0.00 N ATOM 34 CE2 TRP A 2 -7.719 -13.349 -7.659 1.00 0.00 C ATOM 35 CE3 TRP A 2 -7.173 -12.252 -5.572 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -6.364 -13.519 -7.946 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -5.807 -12.420 -5.857 1.00 0.00 C ATOM 38 CH2 TRP A 2 -5.405 -13.053 -7.041 1.00 0.00 C ATOM 0 H TRP A 2 -10.646 -11.163 -7.854 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.704 -10.347 -5.127 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.010 -12.137 -4.443 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -11.396 -12.764 -5.313 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.031 -13.428 -7.907 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -8.925 -14.156 -9.218 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -7.474 -11.765 -4.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -6.058 -14.007 -8.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -5.064 -12.060 -5.161 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -4.354 -13.181 -7.255 1.00 0.00 H new ATOM 49 N LYS A 3 -9.866 -8.629 -6.291 1.00 0.00 N ATOM 50 CA LYS A 3 -8.788 -7.599 -6.268 1.00 0.00 C ATOM 51 C LYS A 3 -8.382 -7.232 -4.835 1.00 0.00 C ATOM 52 O LYS A 3 -7.405 -6.547 -4.623 1.00 0.00 O ATOM 53 CB LYS A 3 -9.396 -6.390 -6.982 1.00 0.00 C ATOM 54 CG LYS A 3 -8.293 -5.592 -7.677 1.00 0.00 C ATOM 55 CD LYS A 3 -8.060 -6.148 -9.083 1.00 0.00 C ATOM 56 CE LYS A 3 -7.449 -5.059 -9.970 1.00 0.00 C ATOM 57 NZ LYS A 3 -8.455 -3.957 -9.985 1.00 0.00 N ATOM 0 H LYS A 3 -10.691 -8.365 -6.830 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.878 -7.959 -6.749 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.134 -6.721 -7.713 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.919 -5.757 -6.265 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.573 -4.540 -7.734 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.372 -5.646 -7.097 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.395 -7.011 -9.039 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.002 -6.493 -9.510 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.495 -4.716 -9.571 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.258 -5.432 -10.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.504 -3.544 -10.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.388 -4.335 -9.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -8.176 -3.223 -9.304 1.00 0.00 H new ATOM 71 N LEU A 4 -9.123 -7.676 -3.855 1.00 0.00 N ATOM 72 CA LEU A 4 -8.779 -7.355 -2.436 1.00 0.00 C ATOM 73 C LEU A 4 -7.262 -7.389 -2.233 1.00 0.00 C ATOM 74 O LEU A 4 -6.715 -6.686 -1.407 1.00 0.00 O ATOM 75 CB LEU A 4 -9.476 -8.453 -1.615 1.00 0.00 C ATOM 76 CG LEU A 4 -8.677 -8.764 -0.344 1.00 0.00 C ATOM 77 CD1 LEU A 4 -8.455 -7.476 0.452 1.00 0.00 C ATOM 78 CD2 LEU A 4 -9.453 -9.770 0.511 1.00 0.00 C ATOM 0 H LEU A 4 -9.957 -8.251 -3.976 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.102 -6.357 -2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.483 -8.132 -1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.578 -9.356 -2.217 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.711 -9.188 -0.617 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.887 -7.700 1.355 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.901 -6.762 -0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.419 -7.047 0.727 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -8.886 -9.992 1.415 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.420 -9.347 0.783 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.606 -10.688 -0.056 1.00 0.00 H new ATOM 90 N PHE A 5 -6.591 -8.202 -2.986 1.00 0.00 N ATOM 91 CA PHE A 5 -5.110 -8.299 -2.853 1.00 0.00 C ATOM 92 C PHE A 5 -4.477 -6.925 -3.070 1.00 0.00 C ATOM 93 O PHE A 5 -3.421 -6.621 -2.551 1.00 0.00 O ATOM 94 CB PHE A 5 -4.683 -9.280 -3.945 1.00 0.00 C ATOM 95 CG PHE A 5 -4.316 -10.609 -3.323 1.00 0.00 C ATOM 96 CD1 PHE A 5 -5.248 -11.295 -2.535 1.00 0.00 C ATOM 97 CD2 PHE A 5 -3.045 -11.156 -3.539 1.00 0.00 C ATOM 98 CE1 PHE A 5 -4.908 -12.528 -1.963 1.00 0.00 C ATOM 99 CE2 PHE A 5 -2.707 -12.389 -2.967 1.00 0.00 C ATOM 100 CZ PHE A 5 -3.639 -13.074 -2.179 1.00 0.00 C ATOM 0 H PHE A 5 -7.002 -8.810 -3.694 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.796 -8.636 -1.865 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.492 -9.415 -4.663 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.832 -8.878 -4.496 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.228 -10.874 -2.368 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.326 -10.627 -4.147 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.627 -13.057 -1.355 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.727 -12.811 -3.134 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.378 -14.025 -1.738 1.00 0.00 H new ATOM 110 N LYS A 6 -5.131 -6.093 -3.819 1.00 0.00 N ATOM 111 CA LYS A 6 -4.601 -4.721 -4.070 1.00 0.00 C ATOM 112 C LYS A 6 -4.850 -3.844 -2.840 1.00 0.00 C ATOM 113 O LYS A 6 -4.489 -2.684 -2.804 1.00 0.00 O ATOM 114 CB LYS A 6 -5.394 -4.205 -5.274 1.00 0.00 C ATOM 115 CG LYS A 6 -5.279 -2.681 -5.359 1.00 0.00 C ATOM 116 CD LYS A 6 -5.781 -2.208 -6.725 1.00 0.00 C ATOM 117 CE LYS A 6 -5.777 -0.677 -6.773 1.00 0.00 C ATOM 118 NZ LYS A 6 -7.182 -0.277 -6.479 1.00 0.00 N ATOM 0 H LYS A 6 -6.019 -6.301 -4.275 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.528 -4.711 -4.262 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.017 -4.659 -6.190 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.441 -4.495 -5.182 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.863 -2.217 -4.564 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.243 -2.375 -5.214 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.146 -2.608 -7.515 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.788 -2.585 -6.904 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.087 -0.261 -6.039 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.460 -0.314 -7.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.258 0.760 -6.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.816 -0.681 -7.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.454 -0.630 -5.539 1.00 0.00 H new ATOM 132 N LYS A 7 -5.465 -4.396 -1.830 1.00 0.00 N ATOM 133 CA LYS A 7 -5.743 -3.610 -0.597 1.00 0.00 C ATOM 134 C LYS A 7 -5.193 -4.348 0.627 1.00 0.00 C ATOM 135 O LYS A 7 -5.458 -3.982 1.755 1.00 0.00 O ATOM 136 CB LYS A 7 -7.268 -3.518 -0.522 1.00 0.00 C ATOM 137 CG LYS A 7 -7.760 -2.369 -1.406 1.00 0.00 C ATOM 138 CD LYS A 7 -8.852 -1.592 -0.669 1.00 0.00 C ATOM 139 CE LYS A 7 -9.968 -2.551 -0.248 1.00 0.00 C ATOM 140 NZ LYS A 7 -10.373 -2.097 1.111 1.00 0.00 N ATOM 0 H LYS A 7 -5.788 -5.363 -1.807 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.275 -2.626 -0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.715 -4.457 -0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.582 -3.356 0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.931 -1.706 -1.654 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.148 -2.760 -2.347 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.433 -1.098 0.208 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.254 -0.810 -1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.806 -2.511 -0.944 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.617 -3.583 -0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.136 -2.707 1.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.557 -2.152 1.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.709 -1.114 1.063 1.00 0.00 H new ATOM 154 N ILE A 8 -4.435 -5.391 0.413 1.00 0.00 N ATOM 155 CA ILE A 8 -3.877 -6.158 1.563 1.00 0.00 C ATOM 156 C ILE A 8 -2.791 -5.344 2.278 1.00 0.00 C ATOM 157 O ILE A 8 -2.814 -5.190 3.484 1.00 0.00 O ATOM 158 CB ILE A 8 -3.293 -7.428 0.933 1.00 0.00 C ATOM 159 CG1 ILE A 8 -4.412 -8.452 0.731 1.00 0.00 C ATOM 160 CG2 ILE A 8 -2.224 -8.029 1.850 1.00 0.00 C ATOM 161 CD1 ILE A 8 -4.940 -8.912 2.092 1.00 0.00 C ATOM 0 H ILE A 8 -4.179 -5.744 -0.509 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.630 -6.386 2.318 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.841 -7.173 -0.025 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.220 -8.012 0.146 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.039 -9.307 0.167 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.817 -8.930 1.392 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.424 -7.304 1.999 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.670 -8.281 2.812 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.737 -9.641 1.946 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.130 -9.369 2.661 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.330 -8.054 2.640 1.00 0.00 H new ATOM 173 N GLY A 9 -1.839 -4.827 1.554 1.00 0.00 N ATOM 174 CA GLY A 9 -0.762 -4.035 2.216 1.00 0.00 C ATOM 175 C GLY A 9 -0.042 -3.162 1.190 1.00 0.00 C ATOM 176 O GLY A 9 0.709 -3.646 0.366 1.00 0.00 O ATOM 0 H GLY A 9 -1.758 -4.916 0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.190 -3.410 3.000 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.050 -4.706 2.697 1.00 0.00 H new ATOM 180 N ILE A 10 -0.251 -1.875 1.242 1.00 0.00 N ATOM 181 CA ILE A 10 0.430 -0.973 0.281 1.00 0.00 C ATOM 182 C ILE A 10 1.390 -0.053 1.026 1.00 0.00 C ATOM 183 O ILE A 10 2.467 0.254 0.563 1.00 0.00 O ATOM 184 CB ILE A 10 -0.674 -0.165 -0.398 1.00 0.00 C ATOM 185 CG1 ILE A 10 -1.849 0.081 0.569 1.00 0.00 C ATOM 186 CG2 ILE A 10 -1.166 -0.921 -1.634 1.00 0.00 C ATOM 187 CD1 ILE A 10 -2.754 -1.156 0.624 1.00 0.00 C ATOM 0 H ILE A 10 -0.866 -1.412 1.911 1.00 0.00 H new ATOM 0 HA ILE A 10 1.015 -1.529 -0.452 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.269 0.803 -0.694 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.469 0.308 1.565 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.424 0.948 0.242 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.954 -0.347 -2.122 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.337 -1.062 -2.328 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.557 -1.893 -1.334 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.581 -0.972 1.310 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.147 -1.364 -0.371 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.178 -2.013 0.972 1.00 0.00 H new ATOM 199 N GLY A 11 1.015 0.377 2.184 1.00 0.00 N ATOM 200 CA GLY A 11 1.922 1.263 2.969 1.00 0.00 C ATOM 201 C GLY A 11 3.258 0.558 3.129 1.00 0.00 C ATOM 202 O GLY A 11 4.314 1.141 2.995 1.00 0.00 O ATOM 0 H GLY A 11 0.123 0.159 2.629 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.055 2.217 2.459 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.488 1.481 3.945 1.00 0.00 H new ATOM 206 N LYS A 12 3.204 -0.709 3.394 1.00 0.00 N ATOM 207 CA LYS A 12 4.458 -1.499 3.542 1.00 0.00 C ATOM 208 C LYS A 12 5.103 -1.690 2.164 1.00 0.00 C ATOM 209 O LYS A 12 6.176 -2.241 2.037 1.00 0.00 O ATOM 210 CB LYS A 12 4.020 -2.842 4.133 1.00 0.00 C ATOM 211 CG LYS A 12 4.293 -2.856 5.641 1.00 0.00 C ATOM 212 CD LYS A 12 4.379 -4.304 6.133 1.00 0.00 C ATOM 213 CE LYS A 12 5.721 -4.532 6.838 1.00 0.00 C ATOM 214 NZ LYS A 12 6.750 -4.039 5.879 1.00 0.00 N ATOM 0 H LYS A 12 2.342 -1.240 3.516 1.00 0.00 H new ATOM 0 HA LYS A 12 5.194 -1.009 4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.959 -3.005 3.944 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.558 -3.656 3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.224 -2.332 5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.499 -2.328 6.170 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.557 -4.515 6.817 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.278 -4.990 5.292 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.768 -3.988 7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.871 -5.586 7.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.546 -4.708 5.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.330 -3.958 4.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.093 -3.107 6.187 1.00 0.00 H new ATOM 228 N PHE A 13 4.451 -1.225 1.132 1.00 0.00 N ATOM 229 CA PHE A 13 5.014 -1.354 -0.242 1.00 0.00 C ATOM 230 C PHE A 13 6.165 -0.381 -0.412 1.00 0.00 C ATOM 231 O PHE A 13 7.240 -0.722 -0.862 1.00 0.00 O ATOM 232 CB PHE A 13 3.870 -0.949 -1.166 1.00 0.00 C ATOM 233 CG PHE A 13 4.203 -1.315 -2.590 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.450 -2.648 -2.932 1.00 0.00 C ATOM 235 CD2 PHE A 13 4.274 -0.315 -3.568 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.765 -2.984 -4.254 1.00 0.00 C ATOM 237 CE2 PHE A 13 4.590 -0.650 -4.889 1.00 0.00 C ATOM 238 CZ PHE A 13 4.837 -1.985 -5.232 1.00 0.00 C ATOM 0 H PHE A 13 3.546 -0.758 1.183 1.00 0.00 H new ATOM 0 HA PHE A 13 5.387 -2.357 -0.448 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.950 -1.447 -0.859 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.692 0.124 -1.090 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.398 -3.418 -2.177 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.085 0.715 -3.302 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.952 -4.014 -4.519 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.643 0.121 -5.644 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.083 -2.244 -6.251 1.00 0.00 H new ATOM 248 N LEU A 14 5.922 0.836 -0.057 1.00 0.00 N ATOM 249 CA LEU A 14 6.974 1.883 -0.189 1.00 0.00 C ATOM 250 C LEU A 14 8.281 1.406 0.441 1.00 0.00 C ATOM 251 O LEU A 14 9.348 1.896 0.129 1.00 0.00 O ATOM 252 CB LEU A 14 6.431 3.105 0.554 1.00 0.00 C ATOM 253 CG LEU A 14 5.628 3.995 -0.402 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.440 4.262 -1.672 1.00 0.00 C ATOM 255 CD2 LEU A 14 4.317 3.298 -0.772 1.00 0.00 C ATOM 0 H LEU A 14 5.034 1.162 0.324 1.00 0.00 H new ATOM 0 HA LEU A 14 7.191 2.112 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.798 2.784 1.381 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.255 3.673 0.985 1.00 0.00 H new ATOM 0 HG LEU A 14 5.411 4.943 0.091 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.863 4.895 -2.346 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.371 4.765 -1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.665 3.317 -2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.747 3.932 -1.452 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.535 2.348 -1.259 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.734 3.117 0.131 1.00 0.00 H new ATOM 267 N HIS A 15 8.210 0.452 1.317 1.00 0.00 N ATOM 268 CA HIS A 15 9.458 -0.057 1.951 1.00 0.00 C ATOM 269 C HIS A 15 10.377 -0.598 0.864 1.00 0.00 C ATOM 270 O HIS A 15 11.587 -0.584 0.981 1.00 0.00 O ATOM 271 CB HIS A 15 9.014 -1.177 2.891 1.00 0.00 C ATOM 272 CG HIS A 15 8.931 -0.657 4.302 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.928 0.126 4.865 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.978 -0.808 5.279 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.555 0.411 6.127 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.374 -0.132 6.430 1.00 0.00 N ATOM 0 H HIS A 15 7.348 0.001 1.624 1.00 0.00 H new ATOM 0 HA HIS A 15 10.002 0.716 2.494 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.044 -1.563 2.578 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.719 -2.007 2.841 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.060 -1.367 5.171 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.141 1.007 6.811 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.870 -0.066 7.314 1.00 0.00 H new ATOM 284 N SER A 16 9.798 -1.053 -0.205 1.00 0.00 N ATOM 285 CA SER A 16 10.611 -1.581 -1.334 1.00 0.00 C ATOM 286 C SER A 16 11.288 -0.418 -2.045 1.00 0.00 C ATOM 287 O SER A 16 12.421 -0.501 -2.475 1.00 0.00 O ATOM 288 CB SER A 16 9.611 -2.272 -2.257 1.00 0.00 C ATOM 289 OG SER A 16 10.289 -2.745 -3.413 1.00 0.00 O ATOM 0 H SER A 16 8.789 -1.083 -0.349 1.00 0.00 H new ATOM 0 HA SER A 16 11.392 -2.269 -1.011 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.132 -3.102 -1.737 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.822 -1.577 -2.543 1.00 0.00 H new ATOM 0 HG SER A 16 9.650 -3.191 -4.007 1.00 0.00 H new ATOM 295 N ALA A 17 10.595 0.673 -2.150 1.00 0.00 N ATOM 296 CA ALA A 17 11.179 1.871 -2.813 1.00 0.00 C ATOM 297 C ALA A 17 12.066 2.616 -1.821 1.00 0.00 C ATOM 298 O ALA A 17 12.847 3.473 -2.184 1.00 0.00 O ATOM 299 CB ALA A 17 9.984 2.730 -3.226 1.00 0.00 C ATOM 0 H ALA A 17 9.643 0.791 -1.804 1.00 0.00 H new ATOM 0 HA ALA A 17 11.797 1.615 -3.674 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.339 3.633 -3.722 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.349 2.166 -3.909 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.410 3.004 -2.341 1.00 0.00 H new ATOM 305 N LYS A 18 11.966 2.276 -0.568 1.00 0.00 N ATOM 306 CA LYS A 18 12.817 2.944 0.450 1.00 0.00 C ATOM 307 C LYS A 18 14.211 2.313 0.420 1.00 0.00 C ATOM 308 O LYS A 18 15.160 2.837 0.967 1.00 0.00 O ATOM 309 CB LYS A 18 12.119 2.687 1.788 1.00 0.00 C ATOM 310 CG LYS A 18 12.003 4.002 2.564 1.00 0.00 C ATOM 311 CD LYS A 18 12.775 3.885 3.878 1.00 0.00 C ATOM 312 CE LYS A 18 13.917 4.904 3.887 1.00 0.00 C ATOM 313 NZ LYS A 18 15.137 4.111 4.197 1.00 0.00 N ATOM 0 H LYS A 18 11.331 1.564 -0.206 1.00 0.00 H new ATOM 0 HA LYS A 18 12.939 4.013 0.274 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.129 2.264 1.618 1.00 0.00 H new ATOM 0 HB3 LYS A 18 12.682 1.957 2.370 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.399 4.825 1.969 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.956 4.228 2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.108 4.062 4.722 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.172 2.876 3.991 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.006 5.405 2.923 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.749 5.679 4.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.964 4.741 4.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.026 3.651 5.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.275 3.386 3.464 1.00 0.00 H new ATOM 327 N LYS A 19 14.328 1.194 -0.239 1.00 0.00 N ATOM 328 CA LYS A 19 15.649 0.509 -0.346 1.00 0.00 C ATOM 329 C LYS A 19 16.437 1.110 -1.511 1.00 0.00 C ATOM 330 O LYS A 19 17.621 0.885 -1.662 1.00 0.00 O ATOM 331 CB LYS A 19 15.294 -0.964 -0.603 1.00 0.00 C ATOM 332 CG LYS A 19 16.459 -1.698 -1.279 1.00 0.00 C ATOM 333 CD LYS A 19 17.489 -2.105 -0.226 1.00 0.00 C ATOM 334 CE LYS A 19 16.832 -3.036 0.794 1.00 0.00 C ATOM 335 NZ LYS A 19 16.859 -2.280 2.075 1.00 0.00 N ATOM 0 H LYS A 19 13.559 0.720 -0.712 1.00 0.00 H new ATOM 0 HA LYS A 19 16.272 0.619 0.542 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.049 -1.453 0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.407 -1.024 -1.233 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.091 -2.580 -1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 19 16.923 -1.054 -2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.333 -2.606 -0.701 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.883 -1.220 0.274 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.811 -3.284 0.503 1.00 0.00 H new ATOM 0 HE3 LYS A 19 17.376 -3.976 0.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.226 -2.738 2.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 17.828 -2.269 2.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 16.541 -1.304 1.909 1.00 0.00 H new ATOM 349 N PHE A 20 15.780 1.879 -2.332 1.00 0.00 N ATOM 350 CA PHE A 20 16.472 2.510 -3.494 1.00 0.00 C ATOM 351 C PHE A 20 16.305 4.031 -3.443 1.00 0.00 C ATOM 352 O PHE A 20 15.810 4.636 -4.374 1.00 0.00 O ATOM 353 CB PHE A 20 15.773 1.936 -4.727 1.00 0.00 C ATOM 354 CG PHE A 20 15.644 0.438 -4.584 1.00 0.00 C ATOM 355 CD1 PHE A 20 16.790 -0.350 -4.421 1.00 0.00 C ATOM 356 CD2 PHE A 20 14.380 -0.163 -4.613 1.00 0.00 C ATOM 357 CE1 PHE A 20 16.671 -1.739 -4.286 1.00 0.00 C ATOM 358 CE2 PHE A 20 14.261 -1.550 -4.479 1.00 0.00 C ATOM 359 CZ PHE A 20 15.407 -2.339 -4.316 1.00 0.00 C ATOM 0 H PHE A 20 14.788 2.100 -2.249 1.00 0.00 H new ATOM 0 HA PHE A 20 17.543 2.307 -3.500 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.787 2.387 -4.842 1.00 0.00 H new ATOM 0 HB3 PHE A 20 16.341 2.178 -5.625 1.00 0.00 H new ATOM 0 HD1 PHE A 20 17.765 0.113 -4.399 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.496 0.445 -4.739 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.555 -2.347 -4.159 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.285 -2.013 -4.501 1.00 0.00 H new ATOM 0 HZ PHE A 20 15.315 -3.410 -4.213 1.00 0.00 H new HETATM 369 N NH2 A 21 16.698 4.683 -2.382 1.00 0.00 N TER 372 NH2 A 21