USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 232 hydrogens (0 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 PHE N :NH3+ -109:sc= 0.017 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 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 17 SER OG : rot 180:sc= -1.8! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.947 3.394 1.836 1.00 0.00 N ATOM 2 CA PHE A 1 -9.346 2.526 0.690 1.00 0.00 C ATOM 3 C PHE A 1 -9.148 1.052 1.050 1.00 0.00 C ATOM 4 O PHE A 1 -8.217 0.692 1.744 1.00 0.00 O ATOM 5 CB PHE A 1 -8.415 2.930 -0.454 1.00 0.00 C ATOM 6 CG PHE A 1 -8.836 2.221 -1.719 1.00 0.00 C ATOM 7 CD1 PHE A 1 -9.951 2.674 -2.436 1.00 0.00 C ATOM 8 CD2 PHE A 1 -8.112 1.114 -2.175 1.00 0.00 C ATOM 9 CE1 PHE A 1 -10.342 2.017 -3.609 1.00 0.00 C ATOM 10 CE2 PHE A 1 -8.503 0.457 -3.350 1.00 0.00 C ATOM 11 CZ PHE A 1 -9.618 0.910 -4.065 1.00 0.00 C ATOM 0 H1 PHE A 1 -9.795 3.819 2.261 1.00 0.00 H new ATOM 0 H2 PHE A 1 -8.452 2.821 2.549 1.00 0.00 H new ATOM 0 H3 PHE A 1 -8.315 4.147 1.497 1.00 0.00 H new ATOM 0 HA PHE A 1 -10.396 2.648 0.423 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -8.449 4.010 -0.601 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -7.385 2.674 -0.206 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -10.509 3.529 -2.084 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -7.252 0.766 -1.622 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -11.202 2.365 -4.162 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -7.945 -0.397 -3.703 1.00 0.00 H new ATOM 0 HZ PHE A 1 -9.920 0.404 -4.970 1.00 0.00 H new ATOM 23 N LYS A 2 -10.015 0.196 0.583 1.00 0.00 N ATOM 24 CA LYS A 2 -9.876 -1.254 0.898 1.00 0.00 C ATOM 25 C LYS A 2 -8.824 -1.894 -0.011 1.00 0.00 C ATOM 26 O LYS A 2 -8.499 -1.375 -1.061 1.00 0.00 O ATOM 27 CB LYS A 2 -11.256 -1.853 0.627 1.00 0.00 C ATOM 28 CG LYS A 2 -11.642 -2.788 1.775 1.00 0.00 C ATOM 29 CD LYS A 2 -12.938 -2.296 2.421 1.00 0.00 C ATOM 30 CE LYS A 2 -12.621 -1.182 3.420 1.00 0.00 C ATOM 31 NZ LYS A 2 -13.741 -1.213 4.401 1.00 0.00 N ATOM 0 H LYS A 2 -10.814 0.438 -0.003 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.553 -1.424 1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.996 -1.059 0.527 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.247 -2.401 -0.315 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.772 -3.804 1.402 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.843 -2.820 2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.621 -1.928 1.655 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.440 -3.121 2.927 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.662 -1.353 3.910 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.558 -0.213 2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.594 -0.475 5.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.640 -1.041 3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.772 -2.144 4.863 1.00 0.00 H new ATOM 45 N CYS A 3 -8.290 -3.018 0.381 1.00 0.00 N ATOM 46 CA CYS A 3 -7.260 -3.689 -0.464 1.00 0.00 C ATOM 47 C CYS A 3 -7.087 -5.143 -0.041 1.00 0.00 C ATOM 48 O CYS A 3 -7.959 -5.740 0.558 1.00 0.00 O ATOM 49 CB CYS A 3 -5.970 -2.913 -0.214 1.00 0.00 C ATOM 50 SG CYS A 3 -5.026 -2.818 -1.753 1.00 0.00 S ATOM 0 H CYS A 3 -8.522 -3.501 1.249 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.540 -3.694 -1.517 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.199 -1.911 0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.380 -3.405 0.559 1.00 0.00 H new ATOM 55 N ARG A 4 -5.964 -5.718 -0.359 1.00 0.00 N ATOM 56 CA ARG A 4 -5.727 -7.142 0.016 1.00 0.00 C ATOM 57 C ARG A 4 -4.229 -7.436 0.175 1.00 0.00 C ATOM 58 O ARG A 4 -3.839 -8.269 0.968 1.00 0.00 O ATOM 59 CB ARG A 4 -6.317 -7.954 -1.140 1.00 0.00 C ATOM 60 CG ARG A 4 -5.762 -9.381 -1.109 1.00 0.00 C ATOM 61 CD ARG A 4 -4.715 -9.541 -2.215 1.00 0.00 C ATOM 62 NE ARG A 4 -4.966 -10.894 -2.788 1.00 0.00 N ATOM 63 CZ ARG A 4 -3.997 -11.545 -3.369 1.00 0.00 C ATOM 64 NH1 ARG A 4 -3.054 -12.092 -2.651 1.00 0.00 N ATOM 65 NH2 ARG A 4 -3.970 -11.650 -4.670 1.00 0.00 N ATOM 0 H ARG A 4 -5.199 -5.267 -0.861 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.185 -7.389 0.974 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.404 -7.975 -1.064 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.073 -7.480 -2.091 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.315 -9.589 -0.137 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.569 -10.100 -1.249 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.820 -8.765 -2.973 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.704 -9.462 -1.816 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.895 -11.310 -2.726 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.075 -12.010 -1.634 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.296 -12.601 -3.106 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.707 -11.223 -5.232 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.212 -12.159 -5.125 1.00 0.00 H new ATOM 79 N ARG A 5 -3.384 -6.780 -0.573 1.00 0.00 N ATOM 80 CA ARG A 5 -1.922 -7.065 -0.444 1.00 0.00 C ATOM 81 C ARG A 5 -1.072 -5.840 -0.791 1.00 0.00 C ATOM 82 O ARG A 5 -0.675 -5.648 -1.923 1.00 0.00 O ATOM 83 CB ARG A 5 -1.656 -8.197 -1.437 1.00 0.00 C ATOM 84 CG ARG A 5 -0.149 -8.346 -1.655 1.00 0.00 C ATOM 85 CD ARG A 5 0.186 -9.813 -1.930 1.00 0.00 C ATOM 86 NE ARG A 5 1.194 -10.177 -0.896 1.00 0.00 N ATOM 87 CZ ARG A 5 2.442 -9.827 -1.050 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.761 -8.919 -1.931 1.00 0.00 N ATOM 89 NH2 ARG A 5 3.371 -10.385 -0.323 1.00 0.00 N ATOM 0 H ARG A 5 -3.635 -6.068 -1.259 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.658 -7.331 0.579 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.073 -9.131 -1.060 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.152 -7.987 -2.385 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.171 -7.726 -2.493 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.392 -7.997 -0.776 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.701 -10.442 -1.855 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.586 -9.945 -2.935 1.00 0.00 H new ATOM 0 HE ARG A 5 0.909 -10.700 -0.068 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.035 -8.483 -2.499 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.736 -8.646 -2.051 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.122 -11.095 0.366 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.346 -10.111 -0.444 1.00 0.00 H new ATOM 103 N TRP A 6 -0.772 -5.020 0.179 1.00 0.00 N ATOM 104 CA TRP A 6 0.069 -3.827 -0.088 1.00 0.00 C ATOM 105 C TRP A 6 1.493 -4.266 -0.445 1.00 0.00 C ATOM 106 O TRP A 6 2.293 -4.565 0.419 1.00 0.00 O ATOM 107 CB TRP A 6 0.050 -3.053 1.222 1.00 0.00 C ATOM 108 CG TRP A 6 -1.323 -2.549 1.436 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.317 -3.232 2.020 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.866 -1.267 1.055 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.452 -2.445 2.023 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.220 -1.215 1.438 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.305 -0.158 0.418 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -4.003 -0.086 1.196 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -2.082 0.985 0.169 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.431 1.021 0.558 1.00 0.00 C ATOM 0 H TRP A 6 -1.076 -5.128 1.147 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.293 -3.226 -0.922 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.353 -3.696 2.049 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.758 -2.225 1.186 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.243 -4.232 2.422 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.350 -2.736 2.409 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.268 -0.179 0.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.040 -0.066 1.498 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.641 1.839 -0.323 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.026 1.901 0.365 1.00 0.00 H new ATOM 127 N GLN A 7 1.812 -4.320 -1.709 1.00 0.00 N ATOM 128 CA GLN A 7 3.182 -4.754 -2.112 1.00 0.00 C ATOM 129 C GLN A 7 4.147 -3.564 -2.108 1.00 0.00 C ATOM 130 O GLN A 7 4.097 -2.709 -2.971 1.00 0.00 O ATOM 131 CB GLN A 7 3.016 -5.312 -3.527 1.00 0.00 C ATOM 132 CG GLN A 7 4.386 -5.414 -4.202 1.00 0.00 C ATOM 133 CD GLN A 7 4.234 -6.097 -5.563 1.00 0.00 C ATOM 134 OE1 GLN A 7 4.182 -7.308 -5.647 1.00 0.00 O ATOM 135 NE2 GLN A 7 4.163 -5.365 -6.642 1.00 0.00 N ATOM 0 H GLN A 7 1.186 -4.083 -2.479 1.00 0.00 H new ATOM 0 HA GLN A 7 3.599 -5.492 -1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.544 -6.294 -3.489 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.360 -4.665 -4.109 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.816 -4.420 -4.328 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.072 -5.981 -3.573 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.207 -4.348 -6.572 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.064 -5.810 -7.554 1.00 0.00 H new ATOM 144 N TRP A 8 5.031 -3.506 -1.147 1.00 0.00 N ATOM 145 CA TRP A 8 6.002 -2.378 -1.093 1.00 0.00 C ATOM 146 C TRP A 8 6.594 -2.120 -2.479 1.00 0.00 C ATOM 147 O TRP A 8 7.463 -2.837 -2.936 1.00 0.00 O ATOM 148 CB TRP A 8 7.084 -2.837 -0.125 1.00 0.00 C ATOM 149 CG TRP A 8 6.659 -2.496 1.263 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.226 -3.384 2.171 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.604 -1.194 1.905 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.913 -2.715 3.338 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.131 -1.360 3.225 1.00 0.00 C ATOM 154 CE3 TRP A 8 6.918 0.099 1.473 1.00 0.00 C ATOM 155 CZ2 TRP A 8 5.976 -0.276 4.090 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.766 1.197 2.335 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.296 1.009 3.643 1.00 0.00 C ATOM 0 H TRP A 8 5.121 -4.192 -0.398 1.00 0.00 H new ATOM 0 HA TRP A 8 5.536 -1.447 -0.772 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.244 -3.911 -0.218 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.032 -2.352 -0.360 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.137 -4.449 2.015 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.563 -3.169 4.181 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.281 0.254 0.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.612 -0.429 5.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.012 2.190 1.989 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.182 1.856 4.304 1.00 0.00 H new ATOM 168 N ARG A 9 6.137 -1.100 -3.152 1.00 0.00 N ATOM 169 CA ARG A 9 6.681 -0.801 -4.507 1.00 0.00 C ATOM 170 C ARG A 9 8.027 -0.089 -4.374 1.00 0.00 C ATOM 171 O ARG A 9 8.578 0.018 -3.297 1.00 0.00 O ATOM 172 CB ARG A 9 5.646 0.117 -5.157 1.00 0.00 C ATOM 173 CG ARG A 9 4.498 -0.724 -5.718 1.00 0.00 C ATOM 174 CD ARG A 9 4.727 -0.972 -7.210 1.00 0.00 C ATOM 175 NE ARG A 9 4.494 0.347 -7.859 1.00 0.00 N ATOM 176 CZ ARG A 9 4.455 0.436 -9.161 1.00 0.00 C ATOM 177 NH1 ARG A 9 5.485 0.065 -9.871 1.00 0.00 N ATOM 178 NH2 ARG A 9 3.386 0.896 -9.752 1.00 0.00 N ATOM 0 H ARG A 9 5.412 -0.462 -2.823 1.00 0.00 H new ATOM 0 HA ARG A 9 6.849 -1.700 -5.100 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.265 0.829 -4.425 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.109 0.697 -5.955 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.435 -1.673 -5.186 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.549 -0.210 -5.566 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.738 -1.332 -7.400 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.042 -1.728 -7.594 1.00 0.00 H new ATOM 0 HE ARG A 9 4.365 1.181 -7.287 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.320 -0.294 -9.409 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.455 0.134 -10.888 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.581 1.186 -9.197 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.356 0.966 -10.769 1.00 0.00 H new ATOM 192 N MET A 10 8.568 0.393 -5.457 1.00 0.00 N ATOM 193 CA MET A 10 9.884 1.088 -5.378 1.00 0.00 C ATOM 194 C MET A 10 9.698 2.526 -4.892 1.00 0.00 C ATOM 195 O MET A 10 8.665 3.135 -5.086 1.00 0.00 O ATOM 196 CB MET A 10 10.448 1.083 -6.801 1.00 0.00 C ATOM 197 CG MET A 10 10.055 -0.208 -7.527 1.00 0.00 C ATOM 198 SD MET A 10 11.263 -0.563 -8.826 1.00 0.00 S ATOM 199 CE MET A 10 12.390 -1.561 -7.821 1.00 0.00 C ATOM 0 H MET A 10 8.159 0.337 -6.390 1.00 0.00 H new ATOM 0 HA MET A 10 10.555 0.592 -4.677 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.072 1.946 -7.351 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.534 1.174 -6.769 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.012 -1.036 -6.820 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.060 -0.106 -7.960 1.00 0.00 H new ATOM 0 HE1 MET A 10 13.227 -1.893 -8.435 1.00 0.00 H new ATOM 0 HE2 MET A 10 12.764 -0.962 -6.990 1.00 0.00 H new ATOM 0 HE3 MET A 10 11.858 -2.429 -7.432 1.00 0.00 H new ATOM 209 N LYS A 11 10.702 3.068 -4.268 1.00 0.00 N ATOM 210 CA LYS A 11 10.616 4.469 -3.764 1.00 0.00 C ATOM 211 C LYS A 11 12.020 5.021 -3.540 1.00 0.00 C ATOM 212 O LYS A 11 12.979 4.562 -4.128 1.00 0.00 O ATOM 213 CB LYS A 11 9.862 4.374 -2.439 1.00 0.00 C ATOM 214 CG LYS A 11 8.534 5.124 -2.552 1.00 0.00 C ATOM 215 CD LYS A 11 8.789 6.631 -2.467 1.00 0.00 C ATOM 216 CE LYS A 11 9.165 7.166 -3.850 1.00 0.00 C ATOM 217 NZ LYS A 11 8.986 8.642 -3.754 1.00 0.00 N ATOM 0 H LYS A 11 11.588 2.598 -4.082 1.00 0.00 H new ATOM 0 HA LYS A 11 10.113 5.133 -4.466 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.681 3.329 -2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.464 4.798 -1.635 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.046 4.880 -3.495 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.860 4.813 -1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.899 7.141 -2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.590 6.835 -1.757 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.193 6.909 -4.107 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.527 6.741 -4.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.225 9.081 -4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.997 8.857 -3.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.611 9.020 -3.014 1.00 0.00 H new ATOM 231 N LYS A 12 12.145 6.001 -2.698 1.00 0.00 N ATOM 232 CA LYS A 12 13.494 6.583 -2.434 1.00 0.00 C ATOM 233 C LYS A 12 14.462 5.476 -2.018 1.00 0.00 C ATOM 234 O LYS A 12 14.189 4.302 -2.174 1.00 0.00 O ATOM 235 CB LYS A 12 13.314 7.581 -1.288 1.00 0.00 C ATOM 236 CG LYS A 12 12.051 8.416 -1.515 1.00 0.00 C ATOM 237 CD LYS A 12 12.329 9.874 -1.144 1.00 0.00 C ATOM 238 CE LYS A 12 11.111 10.461 -0.430 1.00 0.00 C ATOM 239 NZ LYS A 12 11.655 11.089 0.807 1.00 0.00 N ATOM 0 H LYS A 12 11.377 6.427 -2.180 1.00 0.00 H new ATOM 0 HA LYS A 12 13.902 7.068 -3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.243 7.049 -0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.185 8.234 -1.223 1.00 0.00 H new ATOM 0 HG2 LYS A 12 11.740 8.348 -2.557 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.231 8.026 -0.912 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.206 9.935 -0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 12 12.552 10.452 -2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.603 11.196 -1.055 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.382 9.687 -0.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.877 11.514 1.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.127 10.365 1.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.341 11.827 0.549 1.00 0.00 H new ATOM 253 N LEU A 13 15.596 5.840 -1.499 1.00 0.00 N ATOM 254 CA LEU A 13 16.586 4.818 -1.088 1.00 0.00 C ATOM 255 C LEU A 13 16.244 4.232 0.279 1.00 0.00 C ATOM 256 O LEU A 13 15.722 4.904 1.146 1.00 0.00 O ATOM 257 CB LEU A 13 17.920 5.551 -1.046 1.00 0.00 C ATOM 258 CG LEU A 13 18.697 5.184 -2.301 1.00 0.00 C ATOM 259 CD1 LEU A 13 19.002 6.449 -3.107 1.00 0.00 C ATOM 260 CD2 LEU A 13 20.006 4.494 -1.912 1.00 0.00 C ATOM 0 H LEU A 13 15.880 6.807 -1.342 1.00 0.00 H new ATOM 0 HA LEU A 13 16.604 3.975 -1.779 1.00 0.00 H new ATOM 0 HB2 LEU A 13 17.762 6.628 -0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 13 18.481 5.271 -0.155 1.00 0.00 H new ATOM 0 HG LEU A 13 18.099 4.506 -2.909 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.559 6.183 -4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 13 18.068 6.934 -3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 13 19.597 7.132 -2.501 1.00 0.00 H new ATOM 0 HD21 LEU A 13 20.561 4.232 -2.813 1.00 0.00 H new ATOM 0 HD22 LEU A 13 20.605 5.168 -1.300 1.00 0.00 H new ATOM 0 HD23 LEU A 13 19.786 3.589 -1.345 1.00 0.00 H new ATOM 272 N GLY A 14 16.533 2.974 0.471 1.00 0.00 N ATOM 273 CA GLY A 14 16.225 2.329 1.775 1.00 0.00 C ATOM 274 C GLY A 14 14.762 2.582 2.126 1.00 0.00 C ATOM 275 O GLY A 14 14.364 2.481 3.270 1.00 0.00 O ATOM 0 H GLY A 14 16.970 2.365 -0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 14 16.418 1.258 1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 14 16.873 2.729 2.555 1.00 0.00 H new ATOM 279 N ALA A 15 13.953 2.916 1.156 1.00 0.00 N ATOM 280 CA ALA A 15 12.515 3.177 1.460 1.00 0.00 C ATOM 281 C ALA A 15 11.615 2.741 0.299 1.00 0.00 C ATOM 282 O ALA A 15 11.610 3.354 -0.748 1.00 0.00 O ATOM 283 CB ALA A 15 12.423 4.688 1.664 1.00 0.00 C ATOM 0 H ALA A 15 14.221 3.019 0.177 1.00 0.00 H new ATOM 0 HA ALA A 15 12.182 2.618 2.334 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.393 4.962 1.892 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.069 4.984 2.491 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.741 5.198 0.755 1.00 0.00 H new ATOM 289 N PRO A 16 10.870 1.695 0.538 1.00 0.00 N ATOM 290 CA PRO A 16 9.933 1.167 -0.478 1.00 0.00 C ATOM 291 C PRO A 16 8.596 1.915 -0.402 1.00 0.00 C ATOM 292 O PRO A 16 8.423 2.814 0.398 1.00 0.00 O ATOM 293 CB PRO A 16 9.766 -0.296 -0.068 1.00 0.00 C ATOM 294 CG PRO A 16 10.072 -0.343 1.402 1.00 0.00 C ATOM 295 CD PRO A 16 10.839 0.906 1.769 1.00 0.00 C ATOM 0 HA PRO A 16 10.287 1.282 -1.502 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.753 -0.646 -0.269 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.443 -0.940 -0.630 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.150 -0.405 1.980 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.657 -1.231 1.639 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.348 1.450 2.576 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.846 0.667 2.112 1.00 0.00 H new ATOM 303 N SER A 17 7.644 1.546 -1.220 1.00 0.00 N ATOM 304 CA SER A 17 6.316 2.231 -1.178 1.00 0.00 C ATOM 305 C SER A 17 5.187 1.197 -1.240 1.00 0.00 C ATOM 306 O SER A 17 4.798 0.760 -2.305 1.00 0.00 O ATOM 307 CB SER A 17 6.282 3.122 -2.418 1.00 0.00 C ATOM 308 OG SER A 17 5.854 4.426 -2.048 1.00 0.00 O ATOM 0 H SER A 17 7.728 0.803 -1.913 1.00 0.00 H new ATOM 0 HA SER A 17 6.181 2.804 -0.260 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.271 3.167 -2.875 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.606 2.703 -3.163 1.00 0.00 H new ATOM 0 HG SER A 17 5.833 5.001 -2.841 1.00 0.00 H new ATOM 314 N ILE A 18 4.654 0.800 -0.115 1.00 0.00 N ATOM 315 CA ILE A 18 3.550 -0.202 -0.137 1.00 0.00 C ATOM 316 C ILE A 18 2.252 0.467 -0.602 1.00 0.00 C ATOM 317 O ILE A 18 1.696 1.316 0.066 1.00 0.00 O ATOM 318 CB ILE A 18 3.465 -0.745 1.304 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.286 -2.264 1.257 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.290 -0.129 2.068 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.336 -2.830 2.678 1.00 0.00 C ATOM 0 H ILE A 18 4.933 1.123 0.811 1.00 0.00 H new ATOM 0 HA ILE A 18 3.725 -1.020 -0.835 1.00 0.00 H new ATOM 0 HB ILE A 18 4.387 -0.480 1.822 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.334 -2.514 0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.070 -2.714 0.647 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.261 -0.535 3.079 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.413 0.953 2.114 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.358 -0.366 1.555 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.208 -3.912 2.643 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.299 -2.592 3.131 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.537 -2.389 3.274 1.00 0.00 H new ATOM 333 N THR A 19 1.779 0.097 -1.758 1.00 0.00 N ATOM 334 CA THR A 19 0.529 0.707 -2.286 1.00 0.00 C ATOM 335 C THR A 19 -0.594 -0.330 -2.295 1.00 0.00 C ATOM 336 O THR A 19 -0.375 -1.495 -2.035 1.00 0.00 O ATOM 337 CB THR A 19 0.878 1.135 -3.713 1.00 0.00 C ATOM 338 OG1 THR A 19 2.141 1.787 -3.714 1.00 0.00 O ATOM 339 CG2 THR A 19 -0.192 2.090 -4.239 1.00 0.00 C ATOM 0 H THR A 19 2.206 -0.605 -2.362 1.00 0.00 H new ATOM 0 HA THR A 19 0.183 1.545 -1.681 1.00 0.00 H new ATOM 0 HB THR A 19 0.922 0.256 -4.356 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.367 2.060 -4.627 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.059 2.393 -5.255 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.160 1.588 -4.238 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.240 2.971 -3.599 1.00 0.00 H new ATOM 347 N CYS A 20 -1.792 0.081 -2.595 1.00 0.00 N ATOM 348 CA CYS A 20 -2.922 -0.888 -2.620 1.00 0.00 C ATOM 349 C CYS A 20 -2.900 -1.679 -3.930 1.00 0.00 C ATOM 350 O CYS A 20 -3.094 -1.131 -4.997 1.00 0.00 O ATOM 351 CB CYS A 20 -4.182 -0.028 -2.533 1.00 0.00 C ATOM 352 SG CYS A 20 -5.642 -1.092 -2.600 1.00 0.00 S ATOM 0 H CYS A 20 -2.039 1.044 -2.824 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.869 -1.612 -1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.180 0.547 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.203 0.689 -3.353 1.00 0.00 H new ATOM 357 N VAL A 21 -2.659 -2.961 -3.865 1.00 0.00 N ATOM 358 CA VAL A 21 -2.620 -3.768 -5.119 1.00 0.00 C ATOM 359 C VAL A 21 -3.910 -4.569 -5.268 1.00 0.00 C ATOM 360 O VAL A 21 -3.947 -5.616 -5.885 1.00 0.00 O ATOM 361 CB VAL A 21 -1.396 -4.695 -4.990 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.275 -3.982 -4.231 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.771 -5.967 -4.224 1.00 0.00 C ATOM 0 H VAL A 21 -2.489 -3.481 -3.005 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.537 -3.140 -6.006 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.059 -4.956 -5.993 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.586 -4.646 -4.145 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.014 -3.081 -4.771 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.625 -3.711 -3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.897 -6.613 -4.140 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.122 -5.701 -3.227 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.561 -6.494 -4.759 1.00 0.00 H new ATOM 373 N ARG A 22 -4.960 -4.072 -4.704 1.00 0.00 N ATOM 374 CA ARG A 22 -6.271 -4.777 -4.797 1.00 0.00 C ATOM 375 C ARG A 22 -7.411 -3.819 -4.450 1.00 0.00 C ATOM 376 O ARG A 22 -7.324 -3.052 -3.513 1.00 0.00 O ATOM 377 CB ARG A 22 -6.188 -5.904 -3.770 1.00 0.00 C ATOM 378 CG ARG A 22 -6.762 -7.188 -4.373 1.00 0.00 C ATOM 379 CD ARG A 22 -8.171 -7.426 -3.823 1.00 0.00 C ATOM 380 NE ARG A 22 -8.565 -8.764 -4.344 1.00 0.00 N ATOM 381 CZ ARG A 22 -9.562 -8.871 -5.180 1.00 0.00 C ATOM 382 NH1 ARG A 22 -10.789 -8.757 -4.750 1.00 0.00 N ATOM 383 NH2 ARG A 22 -9.331 -9.094 -6.446 1.00 0.00 N ATOM 0 H ARG A 22 -4.976 -3.200 -4.175 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.467 -5.154 -5.801 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.152 -6.062 -3.471 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.742 -5.633 -2.871 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.793 -7.110 -5.460 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.119 -8.034 -4.133 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.178 -7.409 -2.733 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.862 -6.652 -4.158 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.056 -9.597 -4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.969 -8.584 -3.761 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.568 -8.841 -5.403 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.372 -9.185 -6.781 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.110 -9.178 -7.099 1.00 0.00 H new ATOM 397 N ARG A 23 -8.482 -3.855 -5.192 1.00 0.00 N ATOM 398 CA ARG A 23 -9.617 -2.947 -4.894 1.00 0.00 C ATOM 399 C ARG A 23 -10.785 -3.743 -4.306 1.00 0.00 C ATOM 400 O ARG A 23 -11.898 -3.684 -4.791 1.00 0.00 O ATOM 401 CB ARG A 23 -9.995 -2.350 -6.244 1.00 0.00 C ATOM 402 CG ARG A 23 -8.780 -1.640 -6.844 1.00 0.00 C ATOM 403 CD ARG A 23 -9.212 -0.836 -8.072 1.00 0.00 C ATOM 404 NE ARG A 23 -7.949 -0.278 -8.630 1.00 0.00 N ATOM 405 CZ ARG A 23 -7.675 0.989 -8.486 1.00 0.00 C ATOM 406 NH1 ARG A 23 -7.057 1.406 -7.414 1.00 0.00 N ATOM 407 NH2 ARG A 23 -8.019 1.840 -9.413 1.00 0.00 N ATOM 0 H ARG A 23 -8.618 -4.474 -5.991 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.362 -2.179 -4.164 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.340 -3.135 -6.917 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.819 -1.646 -6.125 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.330 -0.979 -6.104 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.020 -2.370 -7.123 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.719 -1.469 -8.800 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.908 -0.042 -7.800 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.298 -0.887 -9.125 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.788 0.741 -6.689 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.843 2.397 -7.302 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.502 1.514 -10.250 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.805 2.831 -9.301 1.00 0.00 H new ATOM 421 N ALA A 24 -10.537 -4.489 -3.265 1.00 0.00 N ATOM 422 CA ALA A 24 -11.630 -5.291 -2.644 1.00 0.00 C ATOM 423 C ALA A 24 -12.529 -4.391 -1.793 1.00 0.00 C ATOM 424 O ALA A 24 -12.314 -4.225 -0.608 1.00 0.00 O ATOM 425 CB ALA A 24 -10.914 -6.320 -1.767 1.00 0.00 C ATOM 0 H ALA A 24 -9.625 -4.578 -2.817 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.271 -5.764 -3.388 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.651 -6.952 -1.272 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.264 -6.937 -2.387 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.316 -5.804 -1.016 1.00 0.00 H new ATOM 431 N PHE A 25 -13.534 -3.809 -2.388 1.00 0.00 N ATOM 432 CA PHE A 25 -14.447 -2.919 -1.617 1.00 0.00 C ATOM 433 C PHE A 25 -14.759 -3.532 -0.249 1.00 0.00 C ATOM 434 O PHE A 25 -15.207 -2.800 0.619 1.00 0.00 O ATOM 435 CB PHE A 25 -15.717 -2.826 -2.465 1.00 0.00 C ATOM 436 CG PHE A 25 -16.392 -4.175 -2.510 1.00 0.00 C ATOM 437 CD1 PHE A 25 -15.942 -5.153 -3.405 1.00 0.00 C ATOM 438 CD2 PHE A 25 -17.468 -4.448 -1.658 1.00 0.00 C ATOM 439 CE1 PHE A 25 -16.569 -6.405 -3.448 1.00 0.00 C ATOM 440 CE2 PHE A 25 -18.095 -5.699 -1.700 1.00 0.00 C ATOM 441 CZ PHE A 25 -17.646 -6.678 -2.595 1.00 0.00 C ATOM 442 OXT PHE A 25 -14.545 -4.723 -0.093 1.00 0.00 O ATOM 0 H PHE A 25 -13.762 -3.912 -3.377 1.00 0.00 H new ATOM 0 HA PHE A 25 -14.007 -1.939 -1.431 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -16.394 -2.083 -2.045 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -15.470 -2.497 -3.474 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -15.111 -4.942 -4.062 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -17.815 -3.693 -0.968 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -16.222 -7.159 -4.139 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -18.925 -5.909 -1.042 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.130 -7.643 -2.628 1.00 0.00 H new TER 452 PHE A 25