USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 245 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 NoAdj-H: A 21 HIS HE2 : A 21 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD NoAdj-H: A 25 HIS HE2 : A 25 HIS NE2 : A 30 ZNZN :(H bumps) USER MOD Single : A 1 LYS N :NH3+ -101:sc= 0.047 (180deg=-0.183) USER MOD Single : A 1 LYS NZ :NH3+ 169:sc= -0.0046 (180deg=-0.205) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -119:sc= 0.142 (180deg=-0.398) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -3.27! C(o=-3.3!,f=-3!) USER MOD Single : A 11 LYS NZ :NH3+ -131:sc= -1.82 (180deg=-4.82!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -88:sc= 0.15 USER MOD Single : A 17 HIS : no HD1:sc= -2.31! C(o=-2.3!,f=-3.5!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 93:sc= 0.599 USER MOD Single : A 22 THR OG1 : rot 8:sc= 0.725 USER MOD Single : A 24 THR OG1 : rot 94:sc= 0.247 USER MOD Single : A 26 THR OG1 : rot 96:sc= 0.519 USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= 0.67 (180deg=0.498) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.407 11.923 -2.438 1.00 0.00 N ATOM 2 CA LYS A 1 -6.390 11.425 -3.447 1.00 0.00 C ATOM 3 C LYS A 1 -6.433 9.874 -3.374 1.00 0.00 C ATOM 4 O LYS A 1 -5.889 9.215 -4.237 1.00 0.00 O ATOM 5 CB LYS A 1 -5.933 11.923 -4.857 1.00 0.00 C ATOM 6 CG LYS A 1 -6.995 11.676 -5.959 1.00 0.00 C ATOM 7 CD LYS A 1 -8.229 12.582 -5.729 1.00 0.00 C ATOM 8 CE LYS A 1 -9.213 12.439 -6.907 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.696 11.034 -7.024 1.00 0.00 N ATOM 0 H1 LYS A 1 -5.915 12.265 -1.598 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.768 11.149 -2.165 1.00 0.00 H new ATOM 0 H3 LYS A 1 -4.853 12.702 -2.848 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.394 11.802 -3.252 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.712 12.989 -4.806 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.007 11.418 -5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -6.565 11.878 -6.940 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.298 10.629 -5.953 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.723 12.309 -4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.915 13.621 -5.631 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.061 13.109 -6.762 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.724 12.739 -7.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.490 10.995 -7.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.923 10.429 -7.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.013 10.697 -6.092 1.00 0.00 H new ATOM 25 N PRO A 2 -7.079 9.346 -2.348 1.00 0.00 N ATOM 26 CA PRO A 2 -6.984 7.917 -1.908 1.00 0.00 C ATOM 27 C PRO A 2 -6.705 6.858 -2.985 1.00 0.00 C ATOM 28 O PRO A 2 -7.179 6.921 -4.103 1.00 0.00 O ATOM 29 CB PRO A 2 -8.303 7.702 -1.170 1.00 0.00 C ATOM 30 CG PRO A 2 -8.455 9.049 -0.424 1.00 0.00 C ATOM 31 CD PRO A 2 -8.031 10.102 -1.479 1.00 0.00 C ATOM 0 HA PRO A 2 -6.093 7.769 -1.297 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.131 7.515 -1.854 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.258 6.855 -0.485 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.480 9.208 -0.089 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.820 9.091 0.461 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.886 10.473 -2.045 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.555 10.967 -1.017 1.00 0.00 H new ATOM 39 N PHE A 3 -5.923 5.907 -2.553 1.00 0.00 N ATOM 40 CA PHE A 3 -5.485 4.751 -3.392 1.00 0.00 C ATOM 41 C PHE A 3 -5.886 3.456 -2.694 1.00 0.00 C ATOM 42 O PHE A 3 -6.172 3.476 -1.515 1.00 0.00 O ATOM 43 CB PHE A 3 -3.969 4.817 -3.533 1.00 0.00 C ATOM 44 CG PHE A 3 -3.575 6.048 -4.366 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.517 7.297 -3.774 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.284 5.928 -5.713 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.174 8.408 -4.512 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.939 7.040 -6.454 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.885 8.280 -5.853 1.00 0.00 C ATOM 0 H PHE A 3 -5.551 5.884 -1.604 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.951 4.785 -4.377 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.505 4.870 -2.548 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.599 3.910 -4.011 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.743 7.402 -2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.327 4.959 -6.187 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.132 9.379 -4.040 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.711 6.939 -7.505 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.616 9.150 -6.433 1.00 0.00 H new ATOM 59 N GLN A 4 -5.898 2.374 -3.430 1.00 0.00 N ATOM 60 CA GLN A 4 -6.269 1.058 -2.829 1.00 0.00 C ATOM 61 C GLN A 4 -5.412 -0.055 -3.432 1.00 0.00 C ATOM 62 O GLN A 4 -4.891 0.066 -4.523 1.00 0.00 O ATOM 63 CB GLN A 4 -7.769 0.778 -3.096 1.00 0.00 C ATOM 64 CG GLN A 4 -8.181 -0.555 -2.410 1.00 0.00 C ATOM 65 CD GLN A 4 -9.689 -0.784 -2.523 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.253 -0.819 -3.599 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.378 -0.948 -1.428 1.00 0.00 N ATOM 0 H GLN A 4 -5.666 2.345 -4.423 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.092 1.089 -1.754 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.376 1.598 -2.713 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.953 0.719 -4.169 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.647 -1.386 -2.871 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.890 -0.533 -1.360 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.910 -0.920 -0.522 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.385 -1.105 -1.478 1.00 0.00 H new ATOM 76 N CYS A 5 -5.300 -1.121 -2.682 1.00 0.00 N ATOM 77 CA CYS A 5 -4.508 -2.296 -3.127 1.00 0.00 C ATOM 78 C CYS A 5 -5.513 -3.320 -3.646 1.00 0.00 C ATOM 79 O CYS A 5 -6.439 -3.703 -2.957 1.00 0.00 O ATOM 80 CB CYS A 5 -3.741 -2.851 -1.939 1.00 0.00 C ATOM 81 SG CYS A 5 -2.874 -4.410 -2.225 1.00 0.00 S ATOM 0 H CYS A 5 -5.734 -1.224 -1.764 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.788 -2.039 -3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.013 -2.105 -1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.438 -2.991 -1.113 1.00 0.00 H new ATOM 86 N LYS A 6 -5.296 -3.747 -4.859 1.00 0.00 N ATOM 87 CA LYS A 6 -6.212 -4.748 -5.480 1.00 0.00 C ATOM 88 C LYS A 6 -5.591 -6.140 -5.328 1.00 0.00 C ATOM 89 O LYS A 6 -5.628 -6.973 -6.215 1.00 0.00 O ATOM 90 CB LYS A 6 -6.430 -4.369 -6.994 1.00 0.00 C ATOM 91 CG LYS A 6 -5.150 -4.394 -7.907 1.00 0.00 C ATOM 92 CD LYS A 6 -4.048 -3.355 -7.544 1.00 0.00 C ATOM 93 CE LYS A 6 -4.637 -1.928 -7.477 1.00 0.00 C ATOM 94 NZ LYS A 6 -3.598 -0.957 -7.039 1.00 0.00 N ATOM 0 H LYS A 6 -4.521 -3.445 -5.450 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.185 -4.751 -4.988 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.165 -5.054 -7.416 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.863 -3.370 -7.038 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.713 -5.392 -7.863 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.458 -4.226 -8.939 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.601 -3.614 -6.584 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.251 -3.389 -8.287 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.023 -1.641 -8.455 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.478 -1.907 -6.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.895 -0.508 -6.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.697 -1.455 -6.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.474 -0.228 -7.770 1.00 0.00 H new ATOM 108 N THR A 7 -5.034 -6.320 -4.153 1.00 0.00 N ATOM 109 CA THR A 7 -4.370 -7.595 -3.773 1.00 0.00 C ATOM 110 C THR A 7 -4.978 -8.058 -2.442 1.00 0.00 C ATOM 111 O THR A 7 -5.255 -9.230 -2.284 1.00 0.00 O ATOM 112 CB THR A 7 -2.857 -7.348 -3.622 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.493 -6.682 -4.825 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.059 -8.661 -3.692 1.00 0.00 C ATOM 0 H THR A 7 -5.015 -5.608 -3.423 1.00 0.00 H new ATOM 0 HA THR A 7 -4.519 -8.362 -4.533 1.00 0.00 H new ATOM 0 HB THR A 7 -2.660 -6.830 -2.683 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.533 -6.483 -4.811 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.996 -8.447 -3.582 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.381 -9.325 -2.890 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.234 -9.142 -4.654 1.00 0.00 H new ATOM 122 N CYS A 8 -5.172 -7.129 -1.527 1.00 0.00 N ATOM 123 CA CYS A 8 -5.763 -7.491 -0.194 1.00 0.00 C ATOM 124 C CYS A 8 -7.031 -6.676 0.049 1.00 0.00 C ATOM 125 O CYS A 8 -7.992 -7.199 0.575 1.00 0.00 O ATOM 126 CB CYS A 8 -4.742 -7.205 0.913 1.00 0.00 C ATOM 127 SG CYS A 8 -4.263 -5.478 1.149 1.00 0.00 S ATOM 0 H CYS A 8 -4.947 -6.141 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.016 -8.551 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.147 -7.577 1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.842 -7.782 0.703 1.00 0.00 H new ATOM 132 N GLN A 9 -6.936 -5.428 -0.349 1.00 0.00 N ATOM 133 CA GLN A 9 -7.991 -4.360 -0.265 1.00 0.00 C ATOM 134 C GLN A 9 -7.760 -3.436 0.930 1.00 0.00 C ATOM 135 O GLN A 9 -8.588 -3.276 1.807 1.00 0.00 O ATOM 136 CB GLN A 9 -9.454 -4.963 -0.178 1.00 0.00 C ATOM 137 CG GLN A 9 -9.900 -5.482 -1.576 1.00 0.00 C ATOM 138 CD GLN A 9 -9.042 -6.646 -2.103 1.00 0.00 C ATOM 139 OE1 GLN A 9 -9.335 -7.803 -1.878 1.00 0.00 O ATOM 140 NE2 GLN A 9 -7.971 -6.387 -2.806 1.00 0.00 N ATOM 0 H GLN A 9 -6.077 -5.076 -0.772 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.908 -3.786 -1.188 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.478 -5.777 0.546 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.150 -4.202 0.175 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.940 -5.804 -1.520 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.859 -4.659 -2.290 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.712 -5.420 -3.003 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.394 -7.151 -3.157 1.00 0.00 H new ATOM 149 N ARG A 10 -6.589 -2.850 0.899 1.00 0.00 N ATOM 150 CA ARG A 10 -6.159 -1.894 1.964 1.00 0.00 C ATOM 151 C ARG A 10 -6.096 -0.558 1.228 1.00 0.00 C ATOM 152 O ARG A 10 -5.968 -0.561 0.021 1.00 0.00 O ATOM 153 CB ARG A 10 -4.767 -2.295 2.509 1.00 0.00 C ATOM 154 CG ARG A 10 -4.397 -1.296 3.630 1.00 0.00 C ATOM 155 CD ARG A 10 -3.193 -1.794 4.436 1.00 0.00 C ATOM 156 NE ARG A 10 -2.973 -0.809 5.537 1.00 0.00 N ATOM 157 CZ ARG A 10 -3.148 -1.171 6.780 1.00 0.00 C ATOM 158 NH1 ARG A 10 -4.333 -1.040 7.311 1.00 0.00 N ATOM 159 NH2 ARG A 10 -2.135 -1.650 7.447 1.00 0.00 N ATOM 0 H ARG A 10 -5.898 -2.998 0.163 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.826 -1.870 2.825 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.786 -3.314 2.896 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.023 -2.270 1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.170 -0.323 3.194 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.250 -1.156 4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.383 -2.789 4.839 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.309 -1.870 3.803 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.686 0.145 5.319 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.101 -0.661 6.757 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.491 -1.317 8.280 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.224 -1.737 6.997 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.254 -1.937 8.418 1.00 0.00 H new ATOM 173 N LYS A 11 -6.177 0.534 1.943 1.00 0.00 N ATOM 174 CA LYS A 11 -6.127 1.867 1.261 1.00 0.00 C ATOM 175 C LYS A 11 -4.909 2.695 1.686 1.00 0.00 C ATOM 176 O LYS A 11 -4.304 2.447 2.711 1.00 0.00 O ATOM 177 CB LYS A 11 -7.410 2.642 1.600 1.00 0.00 C ATOM 178 CG LYS A 11 -8.657 1.897 1.069 1.00 0.00 C ATOM 179 CD LYS A 11 -9.970 2.542 1.601 1.00 0.00 C ATOM 180 CE LYS A 11 -10.162 4.001 1.108 1.00 0.00 C ATOM 181 NZ LYS A 11 -9.226 4.935 1.799 1.00 0.00 N ATOM 0 H LYS A 11 -6.275 0.564 2.958 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.044 1.693 0.188 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.489 2.769 2.680 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.364 3.640 1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.657 1.914 -0.021 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.615 0.851 1.372 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.821 1.940 1.282 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.961 2.529 2.691 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.997 4.048 0.032 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.190 4.315 1.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.755 5.757 2.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.772 4.445 2.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.498 5.255 1.129 1.00 0.00 H new ATOM 195 N PHE A 12 -4.605 3.660 0.849 1.00 0.00 N ATOM 196 CA PHE A 12 -3.454 4.587 1.068 1.00 0.00 C ATOM 197 C PHE A 12 -3.928 5.996 0.703 1.00 0.00 C ATOM 198 O PHE A 12 -5.041 6.150 0.242 1.00 0.00 O ATOM 199 CB PHE A 12 -2.304 4.062 0.180 1.00 0.00 C ATOM 200 CG PHE A 12 -2.091 2.608 0.632 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.363 2.334 1.775 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.669 1.563 -0.069 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.220 1.038 2.213 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.524 0.264 0.371 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.802 0.008 1.511 1.00 0.00 C ATOM 0 H PHE A 12 -5.128 3.847 -0.006 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.094 4.630 2.096 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.565 4.113 -0.877 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.399 4.654 0.314 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.904 3.141 2.327 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.236 1.766 -0.965 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.651 0.829 3.107 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.976 -0.548 -0.178 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.690 -1.008 1.859 1.00 0.00 H new ATOM 215 N SER A 13 -3.090 6.980 0.900 1.00 0.00 N ATOM 216 CA SER A 13 -3.478 8.393 0.580 1.00 0.00 C ATOM 217 C SER A 13 -2.615 9.125 -0.450 1.00 0.00 C ATOM 218 O SER A 13 -3.089 10.066 -1.056 1.00 0.00 O ATOM 219 CB SER A 13 -3.465 9.205 1.878 1.00 0.00 C ATOM 220 OG SER A 13 -2.145 9.050 2.388 1.00 0.00 O ATOM 0 H SER A 13 -2.147 6.868 1.271 1.00 0.00 H new ATOM 0 HA SER A 13 -4.463 8.314 0.120 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.697 10.254 1.691 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.208 8.835 2.584 1.00 0.00 H new ATOM 0 HG SER A 13 -2.058 9.549 3.227 1.00 0.00 H new ATOM 226 N ARG A 14 -1.400 8.675 -0.623 1.00 0.00 N ATOM 227 CA ARG A 14 -0.467 9.335 -1.594 1.00 0.00 C ATOM 228 C ARG A 14 -0.290 8.636 -2.952 1.00 0.00 C ATOM 229 O ARG A 14 -0.489 9.282 -3.961 1.00 0.00 O ATOM 230 CB ARG A 14 0.906 9.456 -0.925 1.00 0.00 C ATOM 231 CG ARG A 14 0.879 10.256 0.401 1.00 0.00 C ATOM 232 CD ARG A 14 2.325 10.321 0.952 1.00 0.00 C ATOM 233 NE ARG A 14 3.078 11.380 0.221 1.00 0.00 N ATOM 234 CZ ARG A 14 4.207 11.095 -0.370 1.00 0.00 C ATOM 235 NH1 ARG A 14 5.312 11.208 0.313 1.00 0.00 N ATOM 236 NH2 ARG A 14 4.197 10.706 -1.616 1.00 0.00 N ATOM 0 H ARG A 14 -1.008 7.872 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.925 10.295 -1.831 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.295 8.457 -0.729 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.597 9.938 -1.617 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.490 11.260 0.232 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.218 9.776 1.122 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.311 10.539 2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.818 9.357 0.830 1.00 0.00 H new ATOM 0 HE ARG A 14 2.710 12.331 0.182 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.281 11.513 1.286 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.207 10.991 -0.126 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.313 10.627 -2.119 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.073 10.481 -2.087 1.00 0.00 H new ATOM 250 N SER A 15 0.075 7.372 -2.895 1.00 0.00 N ATOM 251 CA SER A 15 0.332 6.418 -4.030 1.00 0.00 C ATOM 252 C SER A 15 1.682 5.743 -3.795 1.00 0.00 C ATOM 253 O SER A 15 1.816 4.560 -4.031 1.00 0.00 O ATOM 254 CB SER A 15 0.382 7.132 -5.372 1.00 0.00 C ATOM 255 OG SER A 15 1.490 8.023 -5.334 1.00 0.00 O ATOM 0 H SER A 15 0.220 6.918 -1.993 1.00 0.00 H new ATOM 0 HA SER A 15 -0.483 5.695 -4.058 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.493 6.415 -6.185 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.544 7.678 -5.552 1.00 0.00 H new ATOM 0 HG SER A 15 1.204 8.885 -4.965 1.00 0.00 H new ATOM 261 N ASP A 16 2.657 6.495 -3.337 1.00 0.00 N ATOM 262 CA ASP A 16 4.007 5.895 -3.077 1.00 0.00 C ATOM 263 C ASP A 16 3.743 4.871 -1.973 1.00 0.00 C ATOM 264 O ASP A 16 4.366 3.831 -1.911 1.00 0.00 O ATOM 265 CB ASP A 16 4.993 6.984 -2.592 1.00 0.00 C ATOM 266 CG ASP A 16 4.610 7.571 -1.228 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.495 8.045 -1.142 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.451 7.517 -0.346 1.00 0.00 O ATOM 0 H ASP A 16 2.578 7.491 -3.133 1.00 0.00 H new ATOM 0 HA ASP A 16 4.455 5.448 -3.965 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.995 6.559 -2.531 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.032 7.786 -3.329 1.00 0.00 H new ATOM 273 N HIS A 17 2.803 5.238 -1.133 1.00 0.00 N ATOM 274 CA HIS A 17 2.386 4.380 0.001 1.00 0.00 C ATOM 275 C HIS A 17 1.930 3.070 -0.655 1.00 0.00 C ATOM 276 O HIS A 17 2.491 2.022 -0.401 1.00 0.00 O ATOM 277 CB HIS A 17 1.222 5.063 0.749 1.00 0.00 C ATOM 278 CG HIS A 17 1.702 6.263 1.577 1.00 0.00 C ATOM 279 ND1 HIS A 17 0.934 6.999 2.315 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.963 6.815 1.749 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.636 7.919 2.894 1.00 0.00 C ATOM 282 NE2 HIS A 17 2.903 7.841 2.571 1.00 0.00 N ATOM 0 H HIS A 17 2.300 6.123 -1.196 1.00 0.00 H new ATOM 0 HA HIS A 17 3.178 4.207 0.729 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.473 5.394 0.030 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.737 4.340 1.405 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.865 6.454 1.276 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.227 8.662 3.563 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.668 8.439 2.885 1.00 0.00 H new ATOM 290 N LEU A 18 0.921 3.182 -1.489 1.00 0.00 N ATOM 291 CA LEU A 18 0.375 1.989 -2.210 1.00 0.00 C ATOM 292 C LEU A 18 1.510 1.126 -2.792 1.00 0.00 C ATOM 293 O LEU A 18 1.590 -0.042 -2.493 1.00 0.00 O ATOM 294 CB LEU A 18 -0.553 2.460 -3.353 1.00 0.00 C ATOM 295 CG LEU A 18 -1.149 1.231 -4.101 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.142 0.470 -3.215 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.851 1.710 -5.387 1.00 0.00 C ATOM 0 H LEU A 18 0.448 4.060 -1.702 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.186 1.383 -1.498 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.357 3.074 -2.949 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.005 3.084 -4.051 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.336 0.550 -4.354 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.541 -0.382 -3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.633 0.117 -2.318 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.959 1.133 -2.931 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.270 0.853 -5.914 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.651 2.403 -5.128 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.129 2.214 -6.030 1.00 0.00 H new ATOM 309 N LYS A 19 2.357 1.703 -3.607 1.00 0.00 N ATOM 310 CA LYS A 19 3.491 0.925 -4.211 1.00 0.00 C ATOM 311 C LYS A 19 4.281 0.137 -3.158 1.00 0.00 C ATOM 312 O LYS A 19 4.417 -1.067 -3.264 1.00 0.00 O ATOM 313 CB LYS A 19 4.433 1.905 -4.947 1.00 0.00 C ATOM 314 CG LYS A 19 3.673 2.591 -6.106 1.00 0.00 C ATOM 315 CD LYS A 19 4.592 3.632 -6.774 1.00 0.00 C ATOM 316 CE LYS A 19 3.812 4.380 -7.867 1.00 0.00 C ATOM 317 NZ LYS A 19 4.706 5.370 -8.531 1.00 0.00 N ATOM 0 H LYS A 19 2.315 2.684 -3.883 1.00 0.00 H new ATOM 0 HA LYS A 19 3.071 0.199 -4.907 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.808 2.656 -4.251 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.299 1.369 -5.335 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.355 1.848 -6.837 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.771 3.074 -5.729 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.962 4.337 -6.029 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.463 3.139 -7.207 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.427 3.673 -8.602 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.951 4.887 -7.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.176 5.875 -9.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.053 6.052 -7.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.514 4.875 -8.961 1.00 0.00 H new ATOM 331 N THR A 20 4.782 0.836 -2.172 1.00 0.00 N ATOM 332 CA THR A 20 5.566 0.177 -1.079 1.00 0.00 C ATOM 333 C THR A 20 4.758 -1.006 -0.523 1.00 0.00 C ATOM 334 O THR A 20 5.265 -2.091 -0.313 1.00 0.00 O ATOM 335 CB THR A 20 5.833 1.225 0.013 1.00 0.00 C ATOM 336 OG1 THR A 20 6.501 2.253 -0.702 1.00 0.00 O ATOM 337 CG2 THR A 20 6.886 0.733 1.017 1.00 0.00 C ATOM 0 H THR A 20 4.681 1.846 -2.075 1.00 0.00 H new ATOM 0 HA THR A 20 6.517 -0.205 -1.451 1.00 0.00 H new ATOM 0 HB THR A 20 4.914 1.485 0.538 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.848 2.917 -1.007 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.051 1.498 1.776 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.534 -0.181 1.494 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.821 0.533 0.494 1.00 0.00 H new ATOM 345 N HIS A 21 3.499 -0.731 -0.313 1.00 0.00 N ATOM 346 CA HIS A 21 2.565 -1.755 0.226 1.00 0.00 C ATOM 347 C HIS A 21 2.394 -2.968 -0.726 1.00 0.00 C ATOM 348 O HIS A 21 2.453 -4.095 -0.292 1.00 0.00 O ATOM 349 CB HIS A 21 1.212 -1.068 0.483 1.00 0.00 C ATOM 350 CG HIS A 21 0.246 -2.172 0.858 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.064 -2.657 2.043 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.591 -2.890 0.038 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.813 -3.605 1.979 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.237 -3.778 0.754 1.00 0.00 N ATOM 0 H HIS A 21 3.073 0.177 -0.496 1.00 0.00 H new ATOM 0 HA HIS A 21 2.978 -2.159 1.151 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.294 -0.333 1.284 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.870 -0.536 -0.405 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.536 -2.343 2.891 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.699 -2.746 -1.027 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -1.152 -4.180 2.828 1.00 0.00 H new ATOM 362 N THR A 22 2.175 -2.739 -1.989 1.00 0.00 N ATOM 363 CA THR A 22 2.005 -3.843 -2.967 1.00 0.00 C ATOM 364 C THR A 22 3.318 -4.619 -3.155 1.00 0.00 C ATOM 365 O THR A 22 3.334 -5.676 -3.756 1.00 0.00 O ATOM 366 CB THR A 22 1.511 -3.198 -4.281 1.00 0.00 C ATOM 367 OG1 THR A 22 2.398 -2.123 -4.548 1.00 0.00 O ATOM 368 CG2 THR A 22 0.116 -2.555 -4.117 1.00 0.00 C ATOM 0 H THR A 22 2.105 -1.805 -2.393 1.00 0.00 H new ATOM 0 HA THR A 22 1.279 -4.577 -2.616 1.00 0.00 H new ATOM 0 HB THR A 22 1.469 -3.962 -5.057 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.146 -2.151 -3.915 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.194 -2.113 -5.064 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.604 -3.318 -3.820 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.160 -1.780 -3.352 1.00 0.00 H new ATOM 376 N ARG A 23 4.388 -4.068 -2.634 1.00 0.00 N ATOM 377 CA ARG A 23 5.720 -4.738 -2.741 1.00 0.00 C ATOM 378 C ARG A 23 6.023 -5.299 -1.344 1.00 0.00 C ATOM 379 O ARG A 23 7.099 -5.191 -0.792 1.00 0.00 O ATOM 380 CB ARG A 23 6.760 -3.683 -3.203 1.00 0.00 C ATOM 381 CG ARG A 23 6.480 -3.269 -4.678 1.00 0.00 C ATOM 382 CD ARG A 23 6.574 -4.498 -5.617 1.00 0.00 C ATOM 383 NE ARG A 23 6.374 -4.046 -7.027 1.00 0.00 N ATOM 384 CZ ARG A 23 5.354 -4.445 -7.749 1.00 0.00 C ATOM 385 NH1 ARG A 23 4.745 -5.579 -7.509 1.00 0.00 N ATOM 386 NH2 ARG A 23 4.964 -3.669 -8.722 1.00 0.00 N ATOM 0 H ARG A 23 4.394 -3.178 -2.137 1.00 0.00 H new ATOM 0 HA ARG A 23 5.745 -5.549 -3.468 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.714 -2.807 -2.556 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.767 -4.091 -3.116 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.489 -2.822 -4.754 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.197 -2.510 -4.991 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.545 -4.981 -5.510 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.819 -5.237 -5.347 1.00 0.00 H new ATOM 0 HE ARG A 23 7.052 -3.407 -7.441 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.061 -6.176 -6.745 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.954 -5.865 -8.086 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.448 -2.789 -8.898 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.175 -3.942 -9.307 1.00 0.00 H new ATOM 400 N THR A 24 4.966 -5.898 -0.856 1.00 0.00 N ATOM 401 CA THR A 24 4.875 -6.570 0.475 1.00 0.00 C ATOM 402 C THR A 24 4.333 -7.953 0.116 1.00 0.00 C ATOM 403 O THR A 24 4.827 -8.966 0.574 1.00 0.00 O ATOM 404 CB THR A 24 3.880 -5.828 1.368 1.00 0.00 C ATOM 405 OG1 THR A 24 4.431 -4.526 1.527 1.00 0.00 O ATOM 406 CG2 THR A 24 3.789 -6.396 2.766 1.00 0.00 C ATOM 0 H THR A 24 4.090 -5.949 -1.377 1.00 0.00 H new ATOM 0 HA THR A 24 5.820 -6.600 1.017 1.00 0.00 H new ATOM 0 HB THR A 24 2.892 -5.883 0.911 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.050 -3.925 0.853 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.065 -5.823 3.345 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.470 -7.437 2.716 1.00 0.00 H new ATOM 0 HG23 THR A 24 4.766 -6.338 3.246 1.00 0.00 H new ATOM 414 N HIS A 25 3.313 -7.916 -0.712 1.00 0.00 N ATOM 415 CA HIS A 25 2.642 -9.159 -1.196 1.00 0.00 C ATOM 416 C HIS A 25 3.656 -9.789 -2.162 1.00 0.00 C ATOM 417 O HIS A 25 3.712 -10.992 -2.328 1.00 0.00 O ATOM 418 CB HIS A 25 1.350 -8.821 -1.967 1.00 0.00 C ATOM 419 CG HIS A 25 0.293 -8.143 -1.083 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.167 -8.623 0.027 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.390 -6.945 -1.247 1.00 0.00 C ATOM 422 CE1 HIS A 25 -1.053 -7.817 0.521 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.218 -6.765 -0.241 1.00 0.00 N ATOM 0 H HIS A 25 2.911 -7.053 -1.079 1.00 0.00 H new ATOM 0 HA HIS A 25 2.364 -9.816 -0.372 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.592 -8.166 -2.804 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.933 -9.736 -2.388 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.124 -9.504 0.450 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.261 -6.264 -2.075 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.587 -7.991 1.443 1.00 0.00 H new ATOM 431 N THR A 26 4.429 -8.914 -2.762 1.00 0.00 N ATOM 432 CA THR A 26 5.485 -9.306 -3.735 1.00 0.00 C ATOM 433 C THR A 26 6.777 -9.366 -2.921 1.00 0.00 C ATOM 434 O THR A 26 7.497 -10.346 -2.945 1.00 0.00 O ATOM 435 CB THR A 26 5.600 -8.232 -4.834 1.00 0.00 C ATOM 436 OG1 THR A 26 4.274 -8.040 -5.301 1.00 0.00 O ATOM 437 CG2 THR A 26 6.354 -8.762 -6.065 1.00 0.00 C ATOM 0 H THR A 26 4.363 -7.908 -2.607 1.00 0.00 H new ATOM 0 HA THR A 26 5.268 -10.256 -4.223 1.00 0.00 H new ATOM 0 HB THR A 26 6.103 -7.353 -4.430 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.873 -7.272 -4.842 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.416 -7.978 -6.819 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.360 -9.065 -5.773 1.00 0.00 H new ATOM 0 HG23 THR A 26 5.822 -9.620 -6.476 1.00 0.00 H new ATOM 445 N GLY A 27 7.007 -8.285 -2.228 1.00 0.00 N ATOM 446 CA GLY A 27 8.214 -8.143 -1.363 1.00 0.00 C ATOM 447 C GLY A 27 9.197 -7.226 -2.078 1.00 0.00 C ATOM 448 O GLY A 27 9.551 -6.176 -1.582 1.00 0.00 O ATOM 0 H GLY A 27 6.392 -7.472 -2.225 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.941 -7.728 -0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.667 -9.117 -1.177 1.00 0.00 H new ATOM 452 N GLU A 28 9.580 -7.712 -3.234 1.00 0.00 N ATOM 453 CA GLU A 28 10.542 -7.054 -4.181 1.00 0.00 C ATOM 454 C GLU A 28 10.979 -5.606 -3.830 1.00 0.00 C ATOM 455 O GLU A 28 10.562 -4.642 -4.443 1.00 0.00 O ATOM 456 CB GLU A 28 9.873 -7.137 -5.583 1.00 0.00 C ATOM 457 CG GLU A 28 10.844 -6.686 -6.706 1.00 0.00 C ATOM 458 CD GLU A 28 10.171 -6.865 -8.081 1.00 0.00 C ATOM 459 OE1 GLU A 28 9.890 -8.006 -8.411 1.00 0.00 O ATOM 460 OE2 GLU A 28 9.970 -5.850 -8.728 1.00 0.00 O ATOM 0 H GLU A 28 9.237 -8.607 -3.584 1.00 0.00 H new ATOM 0 HA GLU A 28 11.492 -7.585 -4.127 1.00 0.00 H new ATOM 0 HB2 GLU A 28 9.548 -8.160 -5.772 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.981 -6.511 -5.599 1.00 0.00 H new ATOM 0 HG2 GLU A 28 11.123 -5.642 -6.561 1.00 0.00 H new ATOM 0 HG3 GLU A 28 11.763 -7.271 -6.662 1.00 0.00 H new ATOM 467 N LYS A 29 11.816 -5.529 -2.824 1.00 0.00 N ATOM 468 CA LYS A 29 12.368 -4.229 -2.324 1.00 0.00 C ATOM 469 C LYS A 29 13.897 -4.307 -2.378 1.00 0.00 C ATOM 470 O LYS A 29 14.596 -3.352 -2.651 1.00 0.00 O ATOM 471 CB LYS A 29 11.921 -3.978 -0.861 1.00 0.00 C ATOM 472 CG LYS A 29 10.581 -3.206 -0.801 1.00 0.00 C ATOM 473 CD LYS A 29 10.213 -2.996 0.690 1.00 0.00 C ATOM 474 CE LYS A 29 9.021 -2.033 0.827 1.00 0.00 C ATOM 475 NZ LYS A 29 7.813 -2.593 0.167 1.00 0.00 N ATOM 0 H LYS A 29 12.151 -6.344 -2.310 1.00 0.00 H new ATOM 0 HA LYS A 29 12.000 -3.412 -2.944 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.816 -4.931 -0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.691 -3.413 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.672 -2.246 -1.310 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.797 -3.765 -1.312 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.967 -3.954 1.147 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.072 -2.597 1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.814 -1.851 1.882 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.272 -1.071 0.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.964 -2.125 0.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.872 -2.432 -0.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.757 -3.614 0.355 1.00 0.00 H new TER 489 LYS A 29 HETATM 490 ZN ZN A 30 -2.376 -5.145 -0.110 1.00 0.00 ZN