USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 253 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 HIS : no HE2:sc= 0.591 K(o=0.59,f=-8!) USER MOD Single : A 1 HIS N :NH3+ 173:sc= 0 (180deg=-0.0399) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 132:sc= -0.121 (180deg=-0.583) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.0291 (180deg=-0.299) USER MOD Single : A 15 GLN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 19 MET CE :methyl 170:sc= -0.994 (180deg=-1.29) USER MOD Single : A 23 THR OG1 : rot -74:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 19.478 2.058 -1.603 1.00 8.18 N ATOM 2 CA HIS A 1 19.024 1.832 -0.206 1.00 7.79 C ATOM 3 C HIS A 1 17.845 0.861 -0.183 1.00 6.88 C ATOM 4 O HIS A 1 16.835 1.101 0.474 1.00 6.75 O ATOM 5 CB HIS A 1 18.627 3.186 0.391 1.00 8.46 C ATOM 6 CG HIS A 1 18.500 3.181 1.884 1.00 9.04 C ATOM 7 ND1 HIS A 1 17.553 2.448 2.566 1.00 9.43 N ATOM 8 CD2 HIS A 1 19.218 3.835 2.830 1.00 9.56 C ATOM 9 CE1 HIS A 1 17.690 2.654 3.863 1.00 10.13 C ATOM 10 NE2 HIS A 1 18.694 3.489 4.048 1.00 10.21 N ATOM 0 H1 HIS A 1 20.199 2.807 -1.617 1.00 8.18 H new ATOM 0 H2 HIS A 1 19.885 1.179 -1.982 1.00 8.18 H new ATOM 0 H3 HIS A 1 18.668 2.346 -2.189 1.00 8.18 H new ATOM 0 HA HIS A 1 19.826 1.390 0.385 1.00 7.79 H new ATOM 0 HB2 HIS A 1 19.369 3.930 0.102 1.00 8.46 H new ATOM 0 HB3 HIS A 1 17.677 3.498 -0.043 1.00 8.46 H new ATOM 0 HD1 HIS A 1 16.855 1.841 2.136 1.00 9.43 H new ATOM 0 HD2 HIS A 1 20.048 4.504 2.656 1.00 9.56 H new ATOM 0 HE1 HIS A 1 17.083 2.214 4.640 1.00 10.13 H new ATOM 21 N VAL A 2 17.989 -0.233 -0.924 1.00 6.57 N ATOM 22 CA VAL A 2 16.952 -1.253 -1.020 1.00 6.00 C ATOM 23 C VAL A 2 16.949 -2.173 0.203 1.00 5.36 C ATOM 24 O VAL A 2 17.442 -3.298 0.138 1.00 5.72 O ATOM 25 CB VAL A 2 17.139 -2.098 -2.303 1.00 6.61 C ATOM 26 CG1 VAL A 2 16.098 -3.209 -2.391 1.00 6.96 C ATOM 27 CG2 VAL A 2 17.084 -1.207 -3.537 1.00 7.14 C ATOM 0 H VAL A 2 18.824 -0.437 -1.473 1.00 6.57 H new ATOM 0 HA VAL A 2 15.993 -0.736 -1.062 1.00 6.00 H new ATOM 0 HB VAL A 2 18.121 -2.569 -2.257 1.00 6.61 H new ATOM 0 HG11 VAL A 2 16.256 -3.784 -3.303 1.00 6.96 H new ATOM 0 HG12 VAL A 2 16.193 -3.866 -1.526 1.00 6.96 H new ATOM 0 HG13 VAL A 2 15.100 -2.772 -2.406 1.00 6.96 H new ATOM 0 HG21 VAL A 2 17.217 -1.816 -4.431 1.00 7.14 H new ATOM 0 HG22 VAL A 2 16.118 -0.705 -3.580 1.00 7.14 H new ATOM 0 HG23 VAL A 2 17.878 -0.462 -3.484 1.00 7.14 H new ATOM 37 N ASP A 3 16.398 -1.693 1.317 1.00 4.80 N ATOM 38 CA ASP A 3 16.341 -2.495 2.542 1.00 4.57 C ATOM 39 C ASP A 3 15.649 -3.827 2.268 1.00 3.91 C ATOM 40 O ASP A 3 16.274 -4.885 2.275 1.00 4.19 O ATOM 41 CB ASP A 3 15.565 -1.756 3.640 1.00 4.92 C ATOM 42 CG ASP A 3 16.095 -0.365 3.909 1.00 5.34 C ATOM 43 OD1 ASP A 3 16.641 -0.135 5.007 1.00 5.78 O ATOM 44 OD2 ASP A 3 15.962 0.498 3.015 1.00 5.56 O ATOM 0 H ASP A 3 15.988 -0.763 1.399 1.00 4.80 H new ATOM 0 HA ASP A 3 17.364 -2.668 2.875 1.00 4.57 H new ATOM 0 HB2 ASP A 3 14.516 -1.689 3.352 1.00 4.92 H new ATOM 0 HB3 ASP A 3 15.607 -2.338 4.560 1.00 4.92 H new ATOM 49 N LYS A 4 14.346 -3.746 2.026 1.00 3.50 N ATOM 50 CA LYS A 4 13.517 -4.911 1.742 1.00 3.23 C ATOM 51 C LYS A 4 12.078 -4.454 1.553 1.00 2.56 C ATOM 52 O LYS A 4 11.649 -3.488 2.185 1.00 2.97 O ATOM 53 CB LYS A 4 13.594 -5.949 2.873 1.00 3.82 C ATOM 54 CG LYS A 4 12.835 -5.563 4.138 1.00 4.30 C ATOM 55 CD LYS A 4 13.406 -4.318 4.801 1.00 4.96 C ATOM 56 CE LYS A 4 12.642 -3.970 6.071 1.00 5.64 C ATOM 57 NZ LYS A 4 13.232 -2.800 6.776 1.00 6.36 N ATOM 0 H LYS A 4 13.832 -2.865 2.021 1.00 3.50 H new ATOM 0 HA LYS A 4 13.885 -5.389 0.834 1.00 3.23 H new ATOM 0 HB2 LYS A 4 13.203 -6.898 2.505 1.00 3.82 H new ATOM 0 HB3 LYS A 4 14.641 -6.113 3.128 1.00 3.82 H new ATOM 0 HG2 LYS A 4 11.787 -5.392 3.892 1.00 4.30 H new ATOM 0 HG3 LYS A 4 12.865 -6.393 4.844 1.00 4.30 H new ATOM 0 HD2 LYS A 4 14.457 -4.479 5.039 1.00 4.96 H new ATOM 0 HD3 LYS A 4 13.362 -3.480 4.106 1.00 4.96 H new ATOM 0 HE2 LYS A 4 11.603 -3.756 5.821 1.00 5.64 H new ATOM 0 HE3 LYS A 4 12.638 -4.831 6.739 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 12.681 -2.598 7.635 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 14.216 -3.012 7.038 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 13.212 -1.971 6.149 1.00 6.36 H new ATOM 71 N LYS A 5 11.341 -5.123 0.673 1.00 2.10 N ATOM 72 CA LYS A 5 9.957 -4.745 0.407 1.00 1.83 C ATOM 73 C LYS A 5 9.906 -3.283 -0.022 1.00 1.47 C ATOM 74 O LYS A 5 8.953 -2.559 0.273 1.00 1.71 O ATOM 75 CB LYS A 5 9.091 -4.954 1.654 1.00 2.52 C ATOM 76 CG LYS A 5 9.080 -6.385 2.168 1.00 3.17 C ATOM 77 CD LYS A 5 8.473 -7.342 1.154 1.00 3.80 C ATOM 78 CE LYS A 5 8.291 -8.731 1.742 1.00 4.60 C ATOM 79 NZ LYS A 5 7.393 -8.710 2.929 1.00 5.23 N ATOM 0 H LYS A 5 11.675 -5.923 0.136 1.00 2.10 H new ATOM 0 HA LYS A 5 9.566 -5.375 -0.392 1.00 1.83 H new ATOM 0 HB2 LYS A 5 9.449 -4.297 2.447 1.00 2.52 H new ATOM 0 HB3 LYS A 5 8.068 -4.652 1.428 1.00 2.52 H new ATOM 0 HG2 LYS A 5 10.099 -6.697 2.398 1.00 3.17 H new ATOM 0 HG3 LYS A 5 8.514 -6.433 3.098 1.00 3.17 H new ATOM 0 HD2 LYS A 5 7.509 -6.957 0.820 1.00 3.80 H new ATOM 0 HD3 LYS A 5 9.115 -7.399 0.275 1.00 3.80 H new ATOM 0 HE2 LYS A 5 7.878 -9.396 0.984 1.00 4.60 H new ATOM 0 HE3 LYS A 5 9.262 -9.136 2.027 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 6.680 -9.462 2.838 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 7.953 -8.866 3.791 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 6.917 -7.787 2.988 1.00 5.23 H new ATOM 93 N VAL A 6 10.960 -2.864 -0.709 1.00 1.55 N ATOM 94 CA VAL A 6 11.094 -1.495 -1.186 1.00 1.78 C ATOM 95 C VAL A 6 10.147 -1.203 -2.349 1.00 1.59 C ATOM 96 O VAL A 6 10.568 -0.756 -3.416 1.00 2.17 O ATOM 97 CB VAL A 6 12.548 -1.205 -1.607 1.00 2.51 C ATOM 98 CG1 VAL A 6 13.475 -1.296 -0.400 1.00 3.26 C ATOM 99 CG2 VAL A 6 12.996 -2.165 -2.705 1.00 3.03 C ATOM 0 H VAL A 6 11.747 -3.465 -0.952 1.00 1.55 H new ATOM 0 HA VAL A 6 10.823 -0.839 -0.359 1.00 1.78 H new ATOM 0 HB VAL A 6 12.596 -0.192 -2.006 1.00 2.51 H new ATOM 0 HG11 VAL A 6 14.499 -1.089 -0.711 1.00 3.26 H new ATOM 0 HG12 VAL A 6 13.169 -0.566 0.350 1.00 3.26 H new ATOM 0 HG13 VAL A 6 13.421 -2.298 0.026 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.025 -1.941 -2.986 1.00 3.03 H new ATOM 0 HG22 VAL A 6 12.934 -3.190 -2.340 1.00 3.03 H new ATOM 0 HG23 VAL A 6 12.349 -2.050 -3.575 1.00 3.03 H new ATOM 109 N ALA A 7 8.864 -1.453 -2.125 1.00 1.19 N ATOM 110 CA ALA A 7 7.844 -1.218 -3.138 1.00 1.43 C ATOM 111 C ALA A 7 6.455 -1.232 -2.510 1.00 1.25 C ATOM 112 O ALA A 7 5.614 -0.383 -2.818 1.00 1.76 O ATOM 113 CB ALA A 7 7.940 -2.263 -4.242 1.00 1.84 C ATOM 0 H ALA A 7 8.503 -1.821 -1.245 1.00 1.19 H new ATOM 0 HA ALA A 7 8.014 -0.235 -3.577 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.171 -2.073 -4.991 1.00 1.84 H new ATOM 0 HB2 ALA A 7 8.923 -2.209 -4.710 1.00 1.84 H new ATOM 0 HB3 ALA A 7 7.795 -3.256 -3.817 1.00 1.84 H new ATOM 119 N ASP A 8 6.220 -2.201 -1.626 1.00 0.98 N ATOM 120 CA ASP A 8 4.930 -2.334 -0.950 1.00 1.22 C ATOM 121 C ASP A 8 4.428 -0.980 -0.466 1.00 1.07 C ATOM 122 O ASP A 8 3.268 -0.623 -0.676 1.00 1.30 O ATOM 123 CB ASP A 8 5.038 -3.296 0.239 1.00 1.48 C ATOM 124 CG ASP A 8 5.327 -4.729 -0.175 1.00 2.15 C ATOM 125 OD1 ASP A 8 5.351 -5.607 0.715 1.00 2.64 O ATOM 126 OD2 ASP A 8 5.545 -4.977 -1.379 1.00 2.85 O ATOM 0 H ASP A 8 6.907 -2.907 -1.361 1.00 0.98 H new ATOM 0 HA ASP A 8 4.218 -2.737 -1.671 1.00 1.22 H new ATOM 0 HB2 ASP A 8 5.828 -2.951 0.906 1.00 1.48 H new ATOM 0 HB3 ASP A 8 4.107 -3.269 0.806 1.00 1.48 H new ATOM 131 N LYS A 9 5.314 -0.227 0.173 1.00 0.92 N ATOM 132 CA LYS A 9 4.970 1.094 0.681 1.00 1.12 C ATOM 133 C LYS A 9 4.292 1.914 -0.408 1.00 1.02 C ATOM 134 O LYS A 9 3.297 2.600 -0.168 1.00 1.60 O ATOM 135 CB LYS A 9 6.230 1.807 1.178 1.00 1.40 C ATOM 136 CG LYS A 9 5.993 3.230 1.661 1.00 2.18 C ATOM 137 CD LYS A 9 7.265 3.831 2.240 1.00 2.82 C ATOM 138 CE LYS A 9 7.055 5.263 2.704 1.00 3.48 C ATOM 139 NZ LYS A 9 8.272 5.815 3.360 1.00 4.01 N ATOM 0 H LYS A 9 6.278 -0.509 0.352 1.00 0.92 H new ATOM 0 HA LYS A 9 4.277 0.984 1.515 1.00 1.12 H new ATOM 0 HB2 LYS A 9 6.665 1.227 1.992 1.00 1.40 H new ATOM 0 HB3 LYS A 9 6.964 1.826 0.373 1.00 1.40 H new ATOM 0 HG2 LYS A 9 5.641 3.845 0.832 1.00 2.18 H new ATOM 0 HG3 LYS A 9 5.208 3.235 2.417 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.604 3.224 3.079 1.00 2.82 H new ATOM 0 HD3 LYS A 9 8.054 3.805 1.488 1.00 2.82 H new ATOM 0 HE2 LYS A 9 6.788 5.886 1.851 1.00 3.48 H new ATOM 0 HE3 LYS A 9 6.218 5.300 3.401 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 8.090 6.793 3.663 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 8.513 5.235 4.189 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 9.065 5.803 2.687 1.00 4.01 H new ATOM 153 N VAL A 10 4.825 1.821 -1.616 1.00 0.73 N ATOM 154 CA VAL A 10 4.264 2.538 -2.746 1.00 0.90 C ATOM 155 C VAL A 10 2.887 1.986 -3.081 1.00 0.94 C ATOM 156 O VAL A 10 1.947 2.738 -3.350 1.00 1.11 O ATOM 157 CB VAL A 10 5.169 2.438 -3.988 1.00 1.22 C ATOM 158 CG1 VAL A 10 4.663 3.352 -5.096 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.611 2.764 -3.627 1.00 1.71 C ATOM 0 H VAL A 10 5.645 1.256 -1.837 1.00 0.73 H new ATOM 0 HA VAL A 10 4.186 3.588 -2.464 1.00 0.90 H new ATOM 0 HB VAL A 10 5.137 1.413 -4.357 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.316 3.267 -5.965 1.00 1.64 H new ATOM 0 HG12 VAL A 10 3.650 3.061 -5.374 1.00 1.64 H new ATOM 0 HG13 VAL A 10 4.660 4.384 -4.744 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.235 2.688 -4.517 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.667 3.778 -3.230 1.00 1.71 H new ATOM 0 HG23 VAL A 10 6.966 2.060 -2.874 1.00 1.71 H new ATOM 169 N LEU A 11 2.773 0.663 -3.054 1.00 1.01 N ATOM 170 CA LEU A 11 1.506 0.010 -3.349 1.00 1.36 C ATOM 171 C LEU A 11 0.428 0.453 -2.370 1.00 1.43 C ATOM 172 O LEU A 11 -0.654 0.855 -2.781 1.00 1.92 O ATOM 173 CB LEU A 11 1.647 -1.515 -3.324 1.00 1.65 C ATOM 174 CG LEU A 11 2.301 -2.134 -4.564 1.00 2.03 C ATOM 175 CD1 LEU A 11 3.755 -1.704 -4.689 1.00 2.69 C ATOM 176 CD2 LEU A 11 2.192 -3.651 -4.521 1.00 2.62 C ATOM 0 H LEU A 11 3.538 0.026 -2.832 1.00 1.01 H new ATOM 0 HA LEU A 11 1.209 0.309 -4.355 1.00 1.36 H new ATOM 0 HB2 LEU A 11 2.232 -1.795 -2.448 1.00 1.65 H new ATOM 0 HB3 LEU A 11 0.657 -1.953 -3.199 1.00 1.65 H new ATOM 0 HG LEU A 11 1.768 -1.772 -5.444 1.00 2.03 H new ATOM 0 HD11 LEU A 11 4.194 -2.158 -5.577 1.00 2.69 H new ATOM 0 HD12 LEU A 11 3.807 -0.618 -4.773 1.00 2.69 H new ATOM 0 HD13 LEU A 11 4.307 -2.027 -3.806 1.00 2.69 H new ATOM 0 HD21 LEU A 11 2.661 -4.075 -5.409 1.00 2.62 H new ATOM 0 HD22 LEU A 11 2.695 -4.027 -3.630 1.00 2.62 H new ATOM 0 HD23 LEU A 11 1.141 -3.940 -4.493 1.00 2.62 H new ATOM 188 N LEU A 12 0.721 0.387 -1.077 1.00 1.31 N ATOM 189 CA LEU A 12 -0.253 0.792 -0.069 1.00 1.58 C ATOM 190 C LEU A 12 -0.558 2.285 -0.176 1.00 1.48 C ATOM 191 O LEU A 12 -1.699 2.706 0.006 1.00 1.77 O ATOM 192 CB LEU A 12 0.218 0.410 1.344 1.00 1.75 C ATOM 193 CG LEU A 12 1.570 0.978 1.791 1.00 2.21 C ATOM 194 CD1 LEU A 12 1.422 2.394 2.333 1.00 2.77 C ATOM 195 CD2 LEU A 12 2.204 0.071 2.838 1.00 2.77 C ATOM 0 H LEU A 12 1.613 0.061 -0.704 1.00 1.31 H new ATOM 0 HA LEU A 12 -1.180 0.251 -0.258 1.00 1.58 H new ATOM 0 HB2 LEU A 12 -0.541 0.735 2.056 1.00 1.75 H new ATOM 0 HB3 LEU A 12 0.268 -0.677 1.405 1.00 1.75 H new ATOM 0 HG LEU A 12 2.223 1.020 0.919 1.00 2.21 H new ATOM 0 HD11 LEU A 12 2.398 2.769 2.642 1.00 2.77 H new ATOM 0 HD12 LEU A 12 1.014 3.040 1.556 1.00 2.77 H new ATOM 0 HD13 LEU A 12 0.748 2.387 3.190 1.00 2.77 H new ATOM 0 HD21 LEU A 12 3.163 0.486 3.146 1.00 2.77 H new ATOM 0 HD22 LEU A 12 1.545 -0.002 3.703 1.00 2.77 H new ATOM 0 HD23 LEU A 12 2.358 -0.922 2.415 1.00 2.77 H new ATOM 207 N LEU A 13 0.460 3.084 -0.486 1.00 1.19 N ATOM 208 CA LEU A 13 0.277 4.527 -0.626 1.00 1.27 C ATOM 209 C LEU A 13 -0.600 4.858 -1.831 1.00 1.16 C ATOM 210 O LEU A 13 -1.510 5.681 -1.739 1.00 1.51 O ATOM 211 CB LEU A 13 1.629 5.234 -0.757 1.00 1.35 C ATOM 212 CG LEU A 13 2.446 5.326 0.535 1.00 1.75 C ATOM 213 CD1 LEU A 13 3.821 5.914 0.256 1.00 2.27 C ATOM 214 CD2 LEU A 13 1.710 6.162 1.575 1.00 2.26 C ATOM 0 H LEU A 13 1.414 2.760 -0.644 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.224 4.884 0.274 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.223 4.711 -1.507 1.00 1.35 H new ATOM 0 HB3 LEU A 13 1.458 6.243 -1.132 1.00 1.35 H new ATOM 0 HG LEU A 13 2.576 4.319 0.932 1.00 1.75 H new ATOM 0 HD11 LEU A 13 4.387 5.972 1.185 1.00 2.27 H new ATOM 0 HD12 LEU A 13 4.351 5.279 -0.453 1.00 2.27 H new ATOM 0 HD13 LEU A 13 3.711 6.914 -0.164 1.00 2.27 H new ATOM 0 HD21 LEU A 13 2.306 6.216 2.486 1.00 2.26 H new ATOM 0 HD22 LEU A 13 1.549 7.168 1.186 1.00 2.26 H new ATOM 0 HD23 LEU A 13 0.748 5.701 1.798 1.00 2.26 H new ATOM 226 N LYS A 14 -0.320 4.219 -2.961 1.00 1.02 N ATOM 227 CA LYS A 14 -1.084 4.456 -4.182 1.00 1.30 C ATOM 228 C LYS A 14 -2.430 3.741 -4.132 1.00 1.38 C ATOM 229 O LYS A 14 -3.480 4.348 -4.335 1.00 1.81 O ATOM 230 CB LYS A 14 -0.290 3.985 -5.405 1.00 1.67 C ATOM 231 CG LYS A 14 -1.063 4.089 -6.714 1.00 2.27 C ATOM 232 CD LYS A 14 -0.221 3.652 -7.906 1.00 2.79 C ATOM 233 CE LYS A 14 0.932 4.610 -8.167 1.00 3.38 C ATOM 234 NZ LYS A 14 0.454 5.984 -8.488 1.00 3.82 N ATOM 0 H LYS A 14 0.429 3.534 -3.058 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.265 5.528 -4.263 1.00 1.30 H new ATOM 0 HB2 LYS A 14 0.623 4.576 -5.484 1.00 1.67 H new ATOM 0 HB3 LYS A 14 0.013 2.949 -5.254 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -1.959 3.471 -6.657 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -1.393 5.117 -6.860 1.00 2.27 H new ATOM 0 HD2 LYS A 14 0.172 2.651 -7.726 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -0.851 3.592 -8.793 1.00 2.79 H new ATOM 0 HE2 LYS A 14 1.578 4.647 -7.290 1.00 3.38 H new ATOM 0 HE3 LYS A 14 1.536 4.234 -8.993 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 1.233 6.535 -8.902 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -0.331 5.928 -9.168 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 0.126 6.449 -7.618 1.00 3.82 H new ATOM 248 N GLN A 15 -2.381 2.445 -3.867 1.00 1.34 N ATOM 249 CA GLN A 15 -3.582 1.625 -3.794 1.00 1.58 C ATOM 250 C GLN A 15 -4.458 2.034 -2.618 1.00 1.07 C ATOM 251 O GLN A 15 -5.641 1.723 -2.599 1.00 1.07 O ATOM 252 CB GLN A 15 -3.212 0.144 -3.680 1.00 2.44 C ATOM 253 CG GLN A 15 -2.366 -0.361 -4.841 1.00 3.03 C ATOM 254 CD GLN A 15 -1.902 -1.798 -4.667 1.00 3.39 C ATOM 255 OE1 GLN A 15 -2.222 -2.405 -3.530 1.00 3.98 O flip ATOM 256 NE2 GLN A 15 -1.257 -2.359 -5.549 1.00 3.48 N flip ATOM 0 H GLN A 15 -1.515 1.934 -3.697 1.00 1.34 H new ATOM 0 HA GLN A 15 -4.148 1.781 -4.712 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -2.669 -0.016 -2.748 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -4.126 -0.447 -3.622 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -2.942 -0.282 -5.763 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -1.494 0.284 -4.954 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -1.030 -1.861 -6.410 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -0.949 -3.323 -5.421 1.00 3.48 H new ATOM 265 N LEU A 16 -3.859 2.717 -1.642 1.00 1.29 N ATOM 266 CA LEU A 16 -4.558 3.174 -0.434 1.00 1.69 C ATOM 267 C LEU A 16 -6.077 3.038 -0.549 1.00 1.44 C ATOM 268 O LEU A 16 -6.696 2.248 0.168 1.00 1.64 O ATOM 269 CB LEU A 16 -4.191 4.633 -0.142 1.00 2.52 C ATOM 270 CG LEU A 16 -4.950 5.282 1.021 1.00 3.33 C ATOM 271 CD1 LEU A 16 -4.680 4.540 2.323 1.00 4.10 C ATOM 272 CD2 LEU A 16 -4.570 6.750 1.151 1.00 3.88 C ATOM 0 H LEU A 16 -2.871 2.971 -1.664 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.236 2.533 0.387 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.123 4.686 0.069 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -4.368 5.221 -1.042 1.00 2.52 H new ATOM 0 HG LEU A 16 -6.018 5.220 0.811 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -5.229 5.018 3.135 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -5.005 3.504 2.226 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -3.613 4.566 2.542 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -5.118 7.196 1.981 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -3.499 6.834 1.336 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -4.820 7.274 0.228 1.00 3.88 H new ATOM 284 N ARG A 17 -6.673 3.799 -1.460 1.00 1.58 N ATOM 285 CA ARG A 17 -8.116 3.745 -1.662 1.00 2.19 C ATOM 286 C ARG A 17 -8.544 2.327 -2.018 1.00 1.89 C ATOM 287 O ARG A 17 -9.307 1.690 -1.292 1.00 2.35 O ATOM 288 CB ARG A 17 -8.532 4.713 -2.774 1.00 2.89 C ATOM 289 CG ARG A 17 -8.316 6.178 -2.425 1.00 3.35 C ATOM 290 CD ARG A 17 -8.418 7.065 -3.658 1.00 4.06 C ATOM 291 NE ARG A 17 -9.708 6.936 -4.340 1.00 4.71 N ATOM 292 CZ ARG A 17 -10.863 7.372 -3.846 1.00 5.51 C ATOM 293 NH1 ARG A 17 -10.896 7.992 -2.676 1.00 5.81 N ATOM 294 NH2 ARG A 17 -11.984 7.194 -4.528 1.00 6.32 N ATOM 0 H ARG A 17 -6.183 4.457 -2.067 1.00 1.58 H new ATOM 0 HA ARG A 17 -8.609 4.040 -0.736 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -7.969 4.478 -3.677 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -9.586 4.556 -3.005 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -9.056 6.491 -1.688 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -7.336 6.303 -1.965 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -8.268 8.105 -3.367 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -7.617 6.810 -4.352 1.00 4.06 H new ATOM 0 HE ARG A 17 -9.721 6.482 -5.253 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -10.034 8.136 -2.151 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -11.784 8.325 -2.300 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -11.961 6.722 -5.432 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -12.870 7.528 -4.149 1.00 6.32 H new ATOM 308 N ILE A 18 -8.017 1.824 -3.121 1.00 1.49 N ATOM 309 CA ILE A 18 -8.321 0.472 -3.564 1.00 1.87 C ATOM 310 C ILE A 18 -8.180 -0.506 -2.403 1.00 1.67 C ATOM 311 O ILE A 18 -8.957 -1.452 -2.265 1.00 2.25 O ATOM 312 CB ILE A 18 -7.377 0.032 -4.705 1.00 2.26 C ATOM 313 CG1 ILE A 18 -7.452 1.020 -5.875 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.722 -1.378 -5.170 1.00 3.01 C ATOM 315 CD1 ILE A 18 -6.468 0.720 -6.987 1.00 3.38 C ATOM 0 H ILE A 18 -7.375 2.332 -3.729 1.00 1.49 H new ATOM 0 HA ILE A 18 -9.347 0.469 -3.932 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.355 0.027 -4.325 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -8.463 1.010 -6.283 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -7.269 2.027 -5.501 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -7.047 -1.671 -5.974 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.617 -2.072 -4.336 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.750 -1.400 -5.533 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -6.579 1.460 -7.780 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.452 0.758 -6.594 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -6.664 -0.274 -7.388 1.00 3.38 H new ATOM 327 N MET A 19 -7.172 -0.263 -1.574 1.00 1.23 N ATOM 328 CA MET A 19 -6.898 -1.110 -0.424 1.00 1.79 C ATOM 329 C MET A 19 -8.035 -1.067 0.590 1.00 2.13 C ATOM 330 O MET A 19 -8.591 -2.106 0.942 1.00 2.78 O ATOM 331 CB MET A 19 -5.584 -0.697 0.244 1.00 2.11 C ATOM 332 CG MET A 19 -5.173 -1.606 1.392 1.00 2.73 C ATOM 333 SD MET A 19 -4.993 -3.326 0.881 1.00 3.57 S ATOM 334 CE MET A 19 -4.429 -4.077 2.407 1.00 4.32 C ATOM 0 H MET A 19 -6.527 0.520 -1.680 1.00 1.23 H new ATOM 0 HA MET A 19 -6.809 -2.134 -0.786 1.00 1.79 H new ATOM 0 HB2 MET A 19 -4.792 -0.690 -0.505 1.00 2.11 H new ATOM 0 HB3 MET A 19 -5.680 0.323 0.616 1.00 2.11 H new ATOM 0 HG2 MET A 19 -4.230 -1.254 1.810 1.00 2.73 H new ATOM 0 HG3 MET A 19 -5.917 -1.542 2.186 1.00 2.73 H new ATOM 0 HE1 MET A 19 -4.442 -5.162 2.305 1.00 4.32 H new ATOM 0 HE2 MET A 19 -3.413 -3.745 2.622 1.00 4.32 H new ATOM 0 HE3 MET A 19 -5.088 -3.781 3.223 1.00 4.32 H new ATOM 344 N ARG A 20 -8.379 0.127 1.070 1.00 2.15 N ATOM 345 CA ARG A 20 -9.451 0.247 2.056 1.00 2.94 C ATOM 346 C ARG A 20 -10.762 -0.278 1.479 1.00 3.25 C ATOM 347 O ARG A 20 -11.544 -0.926 2.179 1.00 3.90 O ATOM 348 CB ARG A 20 -9.591 1.693 2.568 1.00 3.50 C ATOM 349 CG ARG A 20 -10.209 2.677 1.585 1.00 4.14 C ATOM 350 CD ARG A 20 -11.733 2.656 1.636 1.00 5.00 C ATOM 351 NE ARG A 20 -12.251 2.989 2.965 1.00 5.53 N ATOM 352 CZ ARG A 20 -12.091 4.174 3.556 1.00 6.35 C ATOM 353 NH1 ARG A 20 -11.428 5.145 2.939 1.00 6.73 N ATOM 354 NH2 ARG A 20 -12.598 4.384 4.761 1.00 7.07 N ATOM 0 H ARG A 20 -7.942 1.008 0.799 1.00 2.15 H new ATOM 0 HA ARG A 20 -9.192 -0.367 2.919 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.196 1.682 3.474 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -8.603 2.058 2.849 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -9.853 3.683 1.807 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -9.877 2.437 0.575 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -12.128 3.364 0.907 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -12.090 1.668 1.347 1.00 5.00 H new ATOM 0 HE ARG A 20 -12.767 2.269 3.471 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -11.039 4.986 2.010 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -11.308 6.050 3.394 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -13.110 3.640 5.236 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -12.477 5.289 5.215 1.00 7.07 H new ATOM 368 N LEU A 21 -10.994 -0.026 0.192 1.00 3.12 N ATOM 369 CA LEU A 21 -12.206 -0.516 -0.458 1.00 3.84 C ATOM 370 C LEU A 21 -12.195 -2.039 -0.496 1.00 4.24 C ATOM 371 O LEU A 21 -13.172 -2.686 -0.120 1.00 5.01 O ATOM 372 CB LEU A 21 -12.353 0.035 -1.882 1.00 4.12 C ATOM 373 CG LEU A 21 -12.913 1.458 -1.988 1.00 4.38 C ATOM 374 CD1 LEU A 21 -11.845 2.494 -1.681 1.00 5.02 C ATOM 375 CD2 LEU A 21 -13.508 1.694 -3.368 1.00 4.86 C ATOM 0 H LEU A 21 -10.369 0.506 -0.413 1.00 3.12 H new ATOM 0 HA LEU A 21 -13.058 -0.166 0.125 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.376 0.012 -2.364 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -13.002 -0.635 -2.446 1.00 4.12 H new ATOM 0 HG LEU A 21 -13.704 1.565 -1.245 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -12.273 3.493 -1.764 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -11.472 2.343 -0.668 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -11.023 2.391 -2.390 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -13.901 2.709 -3.426 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -12.735 1.560 -4.125 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -14.315 0.982 -3.543 1.00 4.86 H new ATOM 387 N LEU A 22 -11.074 -2.604 -0.943 1.00 4.08 N ATOM 388 CA LEU A 22 -10.929 -4.053 -1.021 1.00 4.88 C ATOM 389 C LEU A 22 -11.022 -4.661 0.370 1.00 5.28 C ATOM 390 O LEU A 22 -11.938 -5.427 0.670 1.00 6.01 O ATOM 391 CB LEU A 22 -9.586 -4.417 -1.661 1.00 5.46 C ATOM 392 CG LEU A 22 -9.281 -5.917 -1.738 1.00 6.32 C ATOM 393 CD1 LEU A 22 -10.313 -6.633 -2.597 1.00 6.78 C ATOM 394 CD2 LEU A 22 -7.877 -6.147 -2.281 1.00 7.00 C ATOM 0 H LEU A 22 -10.256 -2.080 -1.255 1.00 4.08 H new ATOM 0 HA LEU A 22 -11.733 -4.453 -1.639 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -9.560 -4.006 -2.670 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -8.790 -3.930 -1.098 1.00 5.46 H new ATOM 0 HG LEU A 22 -9.333 -6.330 -0.731 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -10.077 -7.696 -2.638 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -11.304 -6.497 -2.164 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -10.298 -6.219 -3.605 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -7.676 -7.217 -2.329 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -7.798 -5.718 -3.280 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -7.150 -5.671 -1.623 1.00 7.00 H new ATOM 406 N THR A 23 -10.077 -4.290 1.219 1.00 5.18 N ATOM 407 CA THR A 23 -10.052 -4.764 2.590 1.00 5.93 C ATOM 408 C THR A 23 -11.060 -3.968 3.414 1.00 6.53 C ATOM 409 O THR A 23 -12.212 -3.830 3.014 1.00 6.88 O ATOM 410 CB THR A 23 -8.643 -4.635 3.205 1.00 6.18 C ATOM 411 OG1 THR A 23 -8.268 -3.254 3.285 1.00 6.08 O ATOM 412 CG2 THR A 23 -7.618 -5.397 2.375 1.00 6.65 C ATOM 0 H THR A 23 -9.313 -3.658 0.979 1.00 5.18 H new ATOM 0 HA THR A 23 -10.319 -5.821 2.597 1.00 5.93 H new ATOM 0 HB THR A 23 -8.667 -5.064 4.207 1.00 6.18 H new ATOM 0 HG1 THR A 23 -8.049 -2.922 2.389 1.00 6.08 H new ATOM 0 HG21 THR A 23 -6.632 -5.292 2.828 1.00 6.65 H new ATOM 0 HG22 THR A 23 -7.890 -6.452 2.340 1.00 6.65 H new ATOM 0 HG23 THR A 23 -7.597 -4.994 1.363 1.00 6.65 H new ATOM 420 N ARG A 24 -10.613 -3.414 4.536 1.00 6.98 N ATOM 421 CA ARG A 24 -11.465 -2.598 5.400 1.00 7.85 C ATOM 422 C ARG A 24 -10.601 -1.688 6.266 1.00 8.62 C ATOM 423 O ARG A 24 -10.867 -0.491 6.380 1.00 9.31 O ATOM 424 CB ARG A 24 -12.363 -3.468 6.297 1.00 8.36 C ATOM 425 CG ARG A 24 -13.461 -4.242 5.567 1.00 8.60 C ATOM 426 CD ARG A 24 -14.557 -3.332 5.010 1.00 9.15 C ATOM 427 NE ARG A 24 -14.093 -2.502 3.900 1.00 9.58 N ATOM 428 CZ ARG A 24 -14.870 -1.684 3.202 1.00 10.04 C ATOM 429 NH1 ARG A 24 -16.165 -1.608 3.459 1.00 10.14 N ATOM 430 NH2 ARG A 24 -14.345 -0.957 2.229 1.00 10.63 N ATOM 0 H ARG A 24 -9.656 -3.516 4.873 1.00 6.98 H new ATOM 0 HA ARG A 24 -12.111 -1.997 4.760 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -11.734 -4.179 6.832 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -12.829 -2.828 7.046 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -13.017 -4.810 4.750 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -13.907 -4.964 6.251 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -15.395 -3.943 4.675 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -14.930 -2.689 5.808 1.00 9.15 H new ATOM 0 HE ARG A 24 -13.107 -2.555 3.645 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -16.573 -2.181 4.198 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -16.756 -0.977 2.918 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -13.349 -1.028 2.020 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -14.936 -0.326 1.688 1.00 10.63 H new ATOM 444 N LEU A 25 -9.559 -2.260 6.864 1.00 8.76 N ATOM 445 CA LEU A 25 -8.645 -1.501 7.711 1.00 9.72 C ATOM 446 C LEU A 25 -7.317 -2.240 7.839 1.00 10.28 C ATOM 447 O LEU A 25 -6.302 -1.588 8.159 1.00 10.67 O ATOM 448 CB LEU A 25 -9.251 -1.273 9.101 1.00 10.09 C ATOM 449 CG LEU A 25 -9.341 -2.516 9.998 1.00 10.22 C ATOM 450 CD1 LEU A 25 -9.919 -2.150 11.357 1.00 10.59 C ATOM 451 CD2 LEU A 25 -10.177 -3.604 9.337 1.00 10.43 C ATOM 452 OXT LEU A 25 -7.308 -3.469 7.607 1.00 10.54 O ATOM 0 H LEU A 25 -9.327 -3.249 6.777 1.00 8.76 H new ATOM 0 HA LEU A 25 -8.474 -0.530 7.246 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -8.658 -0.517 9.616 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -10.253 -0.863 8.978 1.00 10.09 H new ATOM 0 HG LEU A 25 -8.333 -2.905 10.143 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -9.976 -3.042 11.980 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -9.278 -1.411 11.838 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -10.918 -1.734 11.227 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -10.226 -4.474 9.992 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -11.184 -3.229 9.156 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -9.720 -3.889 8.389 1.00 10.43 H new TER 464 LEU A 25