USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 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 :FLIP no HD1:sc= -0.577 F(o=-1.9!,f=-0.58) USER MOD Single : A 1 HIS N :NH3+ -124:sc= 0.102 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -130:sc= -1.84 (180deg=-4.52!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0856 (180deg=-0.514) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 28:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 21.771 -2.429 -4.160 1.00 8.18 N ATOM 2 CA HIS A 1 20.854 -1.275 -4.344 1.00 7.79 C ATOM 3 C HIS A 1 19.415 -1.707 -4.096 1.00 6.88 C ATOM 4 O HIS A 1 19.184 -2.779 -3.545 1.00 6.75 O ATOM 5 CB HIS A 1 21.021 -0.720 -5.767 1.00 8.46 C ATOM 6 CG HIS A 1 20.547 -1.636 -6.863 1.00 9.04 C ATOM 7 ND1 HIS A 1 19.925 -2.840 -6.817 1.00 9.43 N flip ATOM 8 CD2 HIS A 1 20.694 -1.337 -8.202 1.00 9.56 C flip ATOM 9 CE1 HIS A 1 19.708 -3.237 -8.114 1.00 10.13 C flip ATOM 10 NE2 HIS A 1 20.181 -2.313 -8.929 1.00 10.21 N flip ATOM 0 H1 HIS A 1 22.492 -2.190 -3.450 1.00 8.18 H new ATOM 0 H2 HIS A 1 21.228 -3.255 -3.837 1.00 8.18 H new ATOM 0 H3 HIS A 1 22.235 -2.651 -5.064 1.00 8.18 H new ATOM 0 HA HIS A 1 21.099 -0.491 -3.627 1.00 7.79 H new ATOM 0 HB2 HIS A 1 20.478 0.222 -5.840 1.00 8.46 H new ATOM 0 HB3 HIS A 1 22.074 -0.494 -5.932 1.00 8.46 H new ATOM 0 HD2 HIS A 1 21.157 -0.444 -8.595 1.00 9.56 H new ATOM 0 HE1 HIS A 1 19.228 -4.156 -8.417 1.00 10.13 H new ATOM 0 HE2 HIS A 1 20.155 -2.347 -9.948 1.00 10.21 H new ATOM 21 N VAL A 2 18.460 -0.880 -4.507 1.00 6.57 N ATOM 22 CA VAL A 2 17.047 -1.195 -4.322 1.00 6.00 C ATOM 23 C VAL A 2 16.723 -2.601 -4.827 1.00 5.36 C ATOM 24 O VAL A 2 17.196 -3.010 -5.889 1.00 5.72 O ATOM 25 CB VAL A 2 16.143 -0.175 -5.047 1.00 6.61 C ATOM 26 CG1 VAL A 2 16.400 1.234 -4.528 1.00 6.96 C ATOM 27 CG2 VAL A 2 16.350 -0.241 -6.555 1.00 7.14 C ATOM 0 H VAL A 2 18.637 0.012 -4.969 1.00 6.57 H new ATOM 0 HA VAL A 2 16.850 -1.145 -3.251 1.00 6.00 H new ATOM 0 HB VAL A 2 15.105 -0.433 -4.838 1.00 6.61 H new ATOM 0 HG11 VAL A 2 15.753 1.938 -5.051 1.00 6.96 H new ATOM 0 HG12 VAL A 2 16.188 1.272 -3.459 1.00 6.96 H new ATOM 0 HG13 VAL A 2 17.442 1.501 -4.701 1.00 6.96 H new ATOM 0 HG21 VAL A 2 15.702 0.487 -7.043 1.00 7.14 H new ATOM 0 HG22 VAL A 2 17.390 -0.016 -6.790 1.00 7.14 H new ATOM 0 HG23 VAL A 2 16.106 -1.241 -6.912 1.00 7.14 H new ATOM 37 N ASP A 3 15.925 -3.333 -4.056 1.00 4.80 N ATOM 38 CA ASP A 3 15.541 -4.696 -4.420 1.00 4.57 C ATOM 39 C ASP A 3 14.332 -5.168 -3.611 1.00 3.91 C ATOM 40 O ASP A 3 13.459 -5.857 -4.133 1.00 4.19 O ATOM 41 CB ASP A 3 16.714 -5.670 -4.231 1.00 4.92 C ATOM 42 CG ASP A 3 17.203 -5.774 -2.791 1.00 5.34 C ATOM 43 OD1 ASP A 3 18.010 -6.685 -2.507 1.00 5.78 O ATOM 44 OD2 ASP A 3 16.795 -4.942 -1.948 1.00 5.56 O ATOM 0 H ASP A 3 15.530 -3.006 -3.174 1.00 4.80 H new ATOM 0 HA ASP A 3 15.265 -4.684 -5.474 1.00 4.57 H new ATOM 0 HB2 ASP A 3 16.411 -6.659 -4.574 1.00 4.92 H new ATOM 0 HB3 ASP A 3 17.543 -5.353 -4.864 1.00 4.92 H new ATOM 49 N LYS A 4 14.292 -4.807 -2.334 1.00 3.50 N ATOM 50 CA LYS A 4 13.198 -5.202 -1.458 1.00 3.23 C ATOM 51 C LYS A 4 12.676 -4.001 -0.679 1.00 2.56 C ATOM 52 O LYS A 4 13.427 -3.065 -0.398 1.00 2.97 O ATOM 53 CB LYS A 4 13.662 -6.301 -0.497 1.00 3.82 C ATOM 54 CG LYS A 4 12.559 -6.821 0.412 1.00 4.30 C ATOM 55 CD LYS A 4 13.002 -8.035 1.222 1.00 4.96 C ATOM 56 CE LYS A 4 14.180 -7.723 2.137 1.00 5.64 C ATOM 57 NZ LYS A 4 15.467 -7.630 1.389 1.00 6.36 N ATOM 0 H LYS A 4 15.008 -4.239 -1.882 1.00 3.50 H new ATOM 0 HA LYS A 4 12.386 -5.592 -2.071 1.00 3.23 H new ATOM 0 HB2 LYS A 4 14.066 -7.132 -1.076 1.00 3.82 H new ATOM 0 HB3 LYS A 4 14.476 -5.915 0.117 1.00 3.82 H new ATOM 0 HG2 LYS A 4 12.247 -6.028 1.091 1.00 4.30 H new ATOM 0 HG3 LYS A 4 11.690 -7.086 -0.190 1.00 4.30 H new ATOM 0 HD2 LYS A 4 12.165 -8.394 1.821 1.00 4.96 H new ATOM 0 HD3 LYS A 4 13.277 -8.842 0.542 1.00 4.96 H new ATOM 0 HE2 LYS A 4 13.995 -6.783 2.656 1.00 5.64 H new ATOM 0 HE3 LYS A 4 14.260 -8.498 2.900 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 16.184 -8.220 1.857 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 15.327 -7.964 0.414 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 15.789 -6.641 1.373 1.00 6.36 H new ATOM 71 N LYS A 5 11.382 -4.021 -0.355 1.00 2.10 N ATOM 72 CA LYS A 5 10.744 -2.925 0.376 1.00 1.83 C ATOM 73 C LYS A 5 10.633 -1.678 -0.500 1.00 1.47 C ATOM 74 O LYS A 5 9.807 -0.799 -0.242 1.00 1.71 O ATOM 75 CB LYS A 5 11.514 -2.607 1.664 1.00 2.52 C ATOM 76 CG LYS A 5 10.891 -1.494 2.496 1.00 3.17 C ATOM 77 CD LYS A 5 11.690 -1.230 3.765 1.00 3.80 C ATOM 78 CE LYS A 5 13.105 -0.758 3.455 1.00 4.60 C ATOM 79 NZ LYS A 5 13.916 -0.578 4.692 1.00 5.23 N ATOM 0 H LYS A 5 10.752 -4.789 -0.589 1.00 2.10 H new ATOM 0 HA LYS A 5 9.738 -3.244 0.647 1.00 1.83 H new ATOM 0 HB2 LYS A 5 11.576 -3.510 2.271 1.00 2.52 H new ATOM 0 HB3 LYS A 5 12.535 -2.326 1.405 1.00 2.52 H new ATOM 0 HG2 LYS A 5 10.837 -0.581 1.902 1.00 3.17 H new ATOM 0 HG3 LYS A 5 9.868 -1.764 2.759 1.00 3.17 H new ATOM 0 HD2 LYS A 5 11.179 -0.478 4.366 1.00 3.80 H new ATOM 0 HD3 LYS A 5 11.733 -2.140 4.363 1.00 3.80 H new ATOM 0 HE2 LYS A 5 13.594 -1.482 2.803 1.00 4.60 H new ATOM 0 HE3 LYS A 5 13.062 0.185 2.909 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 14.872 -0.256 4.437 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 13.464 0.131 5.304 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 13.980 -1.483 5.200 1.00 5.23 H new ATOM 93 N VAL A 6 11.462 -1.615 -1.538 1.00 1.55 N ATOM 94 CA VAL A 6 11.467 -0.492 -2.473 1.00 1.78 C ATOM 95 C VAL A 6 10.218 -0.505 -3.361 1.00 1.59 C ATOM 96 O VAL A 6 10.277 -0.227 -4.557 1.00 2.17 O ATOM 97 CB VAL A 6 12.736 -0.519 -3.354 1.00 2.51 C ATOM 98 CG1 VAL A 6 12.808 -1.813 -4.161 1.00 3.26 C ATOM 99 CG2 VAL A 6 12.788 0.702 -4.268 1.00 3.03 C ATOM 0 H VAL A 6 12.148 -2.338 -1.755 1.00 1.55 H new ATOM 0 HA VAL A 6 11.464 0.425 -1.884 1.00 1.78 H new ATOM 0 HB VAL A 6 13.606 -0.484 -2.699 1.00 2.51 H new ATOM 0 HG11 VAL A 6 13.709 -1.810 -4.774 1.00 3.26 H new ATOM 0 HG12 VAL A 6 12.834 -2.665 -3.481 1.00 3.26 H new ATOM 0 HG13 VAL A 6 11.932 -1.889 -4.805 1.00 3.26 H new ATOM 0 HG21 VAL A 6 13.690 0.661 -4.879 1.00 3.03 H new ATOM 0 HG22 VAL A 6 11.911 0.709 -4.916 1.00 3.03 H new ATOM 0 HG23 VAL A 6 12.800 1.609 -3.663 1.00 3.03 H new ATOM 109 N ALA A 7 9.088 -0.825 -2.753 1.00 1.19 N ATOM 110 CA ALA A 7 7.813 -0.878 -3.447 1.00 1.43 C ATOM 111 C ALA A 7 6.689 -0.802 -2.431 1.00 1.25 C ATOM 112 O ALA A 7 5.733 -0.045 -2.598 1.00 1.76 O ATOM 113 CB ALA A 7 7.704 -2.148 -4.279 1.00 1.84 C ATOM 0 H ALA A 7 9.029 -1.056 -1.761 1.00 1.19 H new ATOM 0 HA ALA A 7 7.739 -0.030 -4.128 1.00 1.43 H new ATOM 0 HB1 ALA A 7 6.741 -2.167 -4.790 1.00 1.84 H new ATOM 0 HB2 ALA A 7 8.507 -2.170 -5.016 1.00 1.84 H new ATOM 0 HB3 ALA A 7 7.786 -3.018 -3.627 1.00 1.84 H new ATOM 119 N ASP A 8 6.820 -1.572 -1.355 1.00 0.98 N ATOM 120 CA ASP A 8 5.820 -1.565 -0.297 1.00 1.22 C ATOM 121 C ASP A 8 5.634 -0.143 0.210 1.00 1.07 C ATOM 122 O ASP A 8 4.509 0.311 0.426 1.00 1.30 O ATOM 123 CB ASP A 8 6.233 -2.490 0.850 1.00 1.48 C ATOM 124 CG ASP A 8 6.215 -3.953 0.448 1.00 2.15 C ATOM 125 OD1 ASP A 8 7.289 -4.589 0.474 1.00 2.64 O ATOM 126 OD2 ASP A 8 5.126 -4.462 0.103 1.00 2.85 O ATOM 0 H ASP A 8 7.604 -2.204 -1.195 1.00 0.98 H new ATOM 0 HA ASP A 8 4.876 -1.933 -0.700 1.00 1.22 H new ATOM 0 HB2 ASP A 8 7.234 -2.221 1.188 1.00 1.48 H new ATOM 0 HB3 ASP A 8 5.561 -2.340 1.695 1.00 1.48 H new ATOM 131 N LYS A 9 6.753 0.569 0.361 1.00 0.92 N ATOM 132 CA LYS A 9 6.735 1.961 0.814 1.00 1.12 C ATOM 133 C LYS A 9 6.154 2.875 -0.265 1.00 1.02 C ATOM 134 O LYS A 9 6.473 4.062 -0.340 1.00 1.60 O ATOM 135 CB LYS A 9 8.149 2.421 1.180 1.00 1.40 C ATOM 136 CG LYS A 9 8.790 1.601 2.290 1.00 2.18 C ATOM 137 CD LYS A 9 10.186 2.108 2.633 1.00 2.82 C ATOM 138 CE LYS A 9 10.154 3.534 3.165 1.00 3.48 C ATOM 139 NZ LYS A 9 11.513 4.024 3.530 1.00 4.01 N ATOM 0 H LYS A 9 7.686 0.202 0.175 1.00 0.92 H new ATOM 0 HA LYS A 9 6.102 2.021 1.699 1.00 1.12 H new ATOM 0 HB2 LYS A 9 8.779 2.370 0.292 1.00 1.40 H new ATOM 0 HB3 LYS A 9 8.114 3.466 1.486 1.00 1.40 H new ATOM 0 HG2 LYS A 9 8.161 1.638 3.179 1.00 2.18 H new ATOM 0 HG3 LYS A 9 8.847 0.556 1.984 1.00 2.18 H new ATOM 0 HD2 LYS A 9 10.638 1.452 3.377 1.00 2.82 H new ATOM 0 HD3 LYS A 9 10.817 2.065 1.745 1.00 2.82 H new ATOM 0 HE2 LYS A 9 9.721 4.192 2.412 1.00 3.48 H new ATOM 0 HE3 LYS A 9 9.505 3.580 4.039 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 11.446 4.998 3.888 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 11.916 3.411 4.267 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 12.126 4.005 2.690 1.00 4.01 H new ATOM 153 N VAL A 10 5.286 2.304 -1.081 1.00 0.73 N ATOM 154 CA VAL A 10 4.614 3.012 -2.157 1.00 0.90 C ATOM 155 C VAL A 10 3.259 2.361 -2.364 1.00 0.94 C ATOM 156 O VAL A 10 2.229 3.030 -2.433 1.00 1.11 O ATOM 157 CB VAL A 10 5.416 2.966 -3.477 1.00 1.22 C ATOM 158 CG1 VAL A 10 4.707 3.761 -4.565 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.832 3.483 -3.266 1.00 1.71 C ATOM 0 H VAL A 10 5.024 1.321 -1.014 1.00 0.73 H new ATOM 0 HA VAL A 10 4.516 4.062 -1.880 1.00 0.90 H new ATOM 0 HB VAL A 10 5.479 1.927 -3.801 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.288 3.716 -5.486 1.00 1.64 H new ATOM 0 HG12 VAL A 10 3.718 3.338 -4.739 1.00 1.64 H new ATOM 0 HG13 VAL A 10 4.607 4.800 -4.250 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.379 3.442 -4.208 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.794 4.514 -2.913 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.339 2.864 -2.525 1.00 1.71 H new ATOM 169 N LEU A 11 3.281 1.035 -2.414 1.00 1.01 N ATOM 170 CA LEU A 11 2.074 0.246 -2.560 1.00 1.36 C ATOM 171 C LEU A 11 1.143 0.544 -1.396 1.00 1.43 C ATOM 172 O LEU A 11 -0.037 0.823 -1.589 1.00 1.92 O ATOM 173 CB LEU A 11 2.429 -1.246 -2.608 1.00 1.65 C ATOM 174 CG LEU A 11 1.250 -2.226 -2.546 1.00 2.03 C ATOM 175 CD1 LEU A 11 0.652 -2.272 -1.144 1.00 2.69 C ATOM 176 CD2 LEU A 11 0.186 -1.854 -3.570 1.00 2.62 C ATOM 0 H LEU A 11 4.136 0.482 -2.354 1.00 1.01 H new ATOM 0 HA LEU A 11 1.570 0.505 -3.491 1.00 1.36 H new ATOM 0 HB2 LEU A 11 2.985 -1.436 -3.526 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.100 -1.465 -1.778 1.00 1.65 H new ATOM 0 HG LEU A 11 1.626 -3.220 -2.787 1.00 2.03 H new ATOM 0 HD11 LEU A 11 -0.182 -2.974 -1.127 1.00 2.69 H new ATOM 0 HD12 LEU A 11 1.413 -2.596 -0.434 1.00 2.69 H new ATOM 0 HD13 LEU A 11 0.296 -1.279 -0.867 1.00 2.69 H new ATOM 0 HD21 LEU A 11 -0.641 -2.562 -3.509 1.00 2.62 H new ATOM 0 HD22 LEU A 11 -0.181 -0.848 -3.364 1.00 2.62 H new ATOM 0 HD23 LEU A 11 0.617 -1.885 -4.571 1.00 2.62 H new ATOM 188 N LEU A 12 1.686 0.516 -0.184 1.00 1.31 N ATOM 189 CA LEU A 12 0.897 0.815 1.002 1.00 1.58 C ATOM 190 C LEU A 12 0.248 2.182 0.831 1.00 1.48 C ATOM 191 O LEU A 12 -0.941 2.367 1.105 1.00 1.77 O ATOM 192 CB LEU A 12 1.778 0.794 2.255 1.00 1.75 C ATOM 193 CG LEU A 12 2.462 -0.545 2.553 1.00 2.21 C ATOM 194 CD1 LEU A 12 3.351 -0.431 3.783 1.00 2.77 C ATOM 195 CD2 LEU A 12 1.426 -1.646 2.742 1.00 2.77 C ATOM 0 H LEU A 12 2.663 0.291 0.001 1.00 1.31 H new ATOM 0 HA LEU A 12 0.124 0.056 1.124 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.546 1.560 2.152 1.00 1.75 H new ATOM 0 HB3 LEU A 12 1.166 1.070 3.114 1.00 1.75 H new ATOM 0 HG LEU A 12 3.089 -0.806 1.700 1.00 2.21 H new ATOM 0 HD11 LEU A 12 3.827 -1.392 3.978 1.00 2.77 H new ATOM 0 HD12 LEU A 12 4.117 0.325 3.610 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.746 -0.145 4.644 1.00 2.77 H new ATOM 0 HD21 LEU A 12 1.931 -2.589 2.953 1.00 2.77 H new ATOM 0 HD22 LEU A 12 0.772 -1.391 3.576 1.00 2.77 H new ATOM 0 HD23 LEU A 12 0.833 -1.747 1.833 1.00 2.77 H new ATOM 207 N LEU A 13 1.040 3.128 0.332 1.00 1.19 N ATOM 208 CA LEU A 13 0.567 4.484 0.074 1.00 1.27 C ATOM 209 C LEU A 13 -0.313 4.509 -1.174 1.00 1.16 C ATOM 210 O LEU A 13 -0.278 5.454 -1.964 1.00 1.51 O ATOM 211 CB LEU A 13 1.763 5.423 -0.105 1.00 1.35 C ATOM 212 CG LEU A 13 2.717 5.493 1.091 1.00 1.75 C ATOM 213 CD1 LEU A 13 3.950 6.314 0.746 1.00 2.27 C ATOM 214 CD2 LEU A 13 2.006 6.078 2.305 1.00 2.26 C ATOM 0 H LEU A 13 2.021 2.977 0.097 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.027 4.820 0.924 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.327 5.105 -0.982 1.00 1.35 H new ATOM 0 HB3 LEU A 13 1.390 6.426 -0.312 1.00 1.35 H new ATOM 0 HG LEU A 13 3.039 4.480 1.334 1.00 1.75 H new ATOM 0 HD11 LEU A 13 4.615 6.352 1.609 1.00 2.27 H new ATOM 0 HD12 LEU A 13 4.471 5.853 -0.094 1.00 2.27 H new ATOM 0 HD13 LEU A 13 3.649 7.326 0.475 1.00 2.27 H new ATOM 0 HD21 LEU A 13 2.698 6.121 3.146 1.00 2.26 H new ATOM 0 HD22 LEU A 13 1.655 7.083 2.072 1.00 2.26 H new ATOM 0 HD23 LEU A 13 1.155 5.449 2.567 1.00 2.26 H new ATOM 226 N LYS A 14 -1.098 3.456 -1.340 1.00 1.02 N ATOM 227 CA LYS A 14 -1.990 3.319 -2.481 1.00 1.30 C ATOM 228 C LYS A 14 -3.077 2.305 -2.152 1.00 1.38 C ATOM 229 O LYS A 14 -4.264 2.553 -2.357 1.00 1.81 O ATOM 230 CB LYS A 14 -1.200 2.865 -3.712 1.00 1.67 C ATOM 231 CG LYS A 14 -1.978 2.940 -5.016 1.00 2.27 C ATOM 232 CD LYS A 14 -2.216 4.381 -5.443 1.00 2.79 C ATOM 233 CE LYS A 14 -2.831 4.454 -6.832 1.00 3.38 C ATOM 234 NZ LYS A 14 -1.954 3.834 -7.864 1.00 3.82 N ATOM 0 H LYS A 14 -1.135 2.673 -0.688 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.451 4.283 -2.699 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -0.304 3.479 -3.801 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.869 1.838 -3.558 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -1.431 2.414 -5.798 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -2.935 2.431 -4.899 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -2.875 4.871 -4.726 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -1.272 4.926 -5.432 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -3.798 3.950 -6.827 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -3.016 5.496 -7.092 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -2.254 4.149 -8.809 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -0.968 4.121 -7.700 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -2.027 2.798 -7.805 1.00 3.82 H new ATOM 248 N GLN A 15 -2.663 1.166 -1.615 1.00 1.34 N ATOM 249 CA GLN A 15 -3.595 0.122 -1.233 1.00 1.58 C ATOM 250 C GLN A 15 -4.626 0.688 -0.269 1.00 1.07 C ATOM 251 O GLN A 15 -5.793 0.312 -0.302 1.00 1.07 O ATOM 252 CB GLN A 15 -2.849 -1.047 -0.588 1.00 2.44 C ATOM 253 CG GLN A 15 -3.754 -2.186 -0.150 1.00 3.03 C ATOM 254 CD GLN A 15 -2.983 -3.335 0.473 1.00 3.39 C ATOM 255 OE1 GLN A 15 -2.305 -3.166 1.485 1.00 3.98 O ATOM 256 NE2 GLN A 15 -3.079 -4.512 -0.132 1.00 3.48 N ATOM 0 H GLN A 15 -1.684 0.944 -1.435 1.00 1.34 H new ATOM 0 HA GLN A 15 -4.104 -0.246 -2.124 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -2.114 -1.431 -1.295 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -2.297 -0.680 0.278 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -4.483 -1.811 0.568 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -4.313 -2.553 -1.011 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -3.653 -4.609 -0.970 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -2.579 -5.319 0.241 1.00 3.48 H new ATOM 265 N LEU A 16 -4.185 1.608 0.582 1.00 1.29 N ATOM 266 CA LEU A 16 -5.072 2.236 1.553 1.00 1.69 C ATOM 267 C LEU A 16 -6.321 2.782 0.856 1.00 1.44 C ATOM 268 O LEU A 16 -7.444 2.416 1.201 1.00 1.64 O ATOM 269 CB LEU A 16 -4.332 3.360 2.290 1.00 2.52 C ATOM 270 CG LEU A 16 -5.071 3.965 3.490 1.00 3.33 C ATOM 271 CD1 LEU A 16 -4.182 4.971 4.207 1.00 4.10 C ATOM 272 CD2 LEU A 16 -6.373 4.625 3.053 1.00 3.88 C ATOM 0 H LEU A 16 -3.219 1.935 0.619 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.385 1.488 2.282 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.372 2.974 2.634 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -4.118 4.157 1.578 1.00 2.52 H new ATOM 0 HG LEU A 16 -5.315 3.158 4.180 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -4.720 5.392 5.056 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -3.280 4.472 4.560 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -3.909 5.771 3.518 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -6.877 5.046 3.923 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -6.156 5.420 2.339 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -7.018 3.882 2.584 1.00 3.88 H new ATOM 284 N ARG A 17 -6.126 3.639 -0.141 1.00 1.58 N ATOM 285 CA ARG A 17 -7.253 4.199 -0.878 1.00 2.19 C ATOM 286 C ARG A 17 -8.018 3.082 -1.575 1.00 1.89 C ATOM 287 O ARG A 17 -9.232 3.157 -1.753 1.00 2.35 O ATOM 288 CB ARG A 17 -6.799 5.250 -1.897 1.00 2.89 C ATOM 289 CG ARG A 17 -5.813 4.730 -2.929 1.00 3.35 C ATOM 290 CD ARG A 17 -5.642 5.702 -4.085 1.00 4.06 C ATOM 291 NE ARG A 17 -5.087 6.982 -3.653 1.00 4.71 N ATOM 292 CZ ARG A 17 -4.836 7.994 -4.474 1.00 5.51 C ATOM 293 NH1 ARG A 17 -5.106 7.888 -5.766 1.00 5.81 N ATOM 294 NH2 ARG A 17 -4.317 9.115 -4.001 1.00 6.32 N ATOM 0 H ARG A 17 -5.209 3.958 -0.455 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.908 4.698 -0.164 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -7.675 5.642 -2.413 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -6.344 6.084 -1.364 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -4.847 4.556 -2.454 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -6.158 3.769 -3.310 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -4.988 5.259 -4.836 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -6.607 5.869 -4.562 1.00 4.06 H new ATOM 0 HE ARG A 17 -4.880 7.105 -2.662 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -5.509 7.026 -6.134 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -4.911 8.668 -6.393 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -4.110 9.201 -3.006 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -4.124 9.893 -4.631 1.00 6.32 H new ATOM 308 N ILE A 18 -7.300 2.036 -1.957 1.00 1.49 N ATOM 309 CA ILE A 18 -7.919 0.894 -2.614 1.00 1.87 C ATOM 310 C ILE A 18 -8.726 0.082 -1.605 1.00 1.67 C ATOM 311 O ILE A 18 -9.693 -0.585 -1.961 1.00 2.25 O ATOM 312 CB ILE A 18 -6.872 -0.020 -3.286 1.00 2.26 C ATOM 313 CG1 ILE A 18 -6.108 0.752 -4.367 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.542 -1.254 -3.881 1.00 3.01 C ATOM 315 CD1 ILE A 18 -4.999 -0.047 -5.018 1.00 3.38 C ATOM 0 H ILE A 18 -6.292 1.954 -1.824 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.578 1.283 -3.390 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.161 -0.349 -2.528 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -6.811 1.074 -5.136 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -5.683 1.653 -3.925 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.788 -1.886 -4.350 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -8.043 -1.813 -3.091 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.274 -0.946 -4.628 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -4.504 0.565 -5.772 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -4.274 -0.347 -4.261 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -5.419 -0.935 -5.490 1.00 3.38 H new ATOM 327 N MET A 19 -8.311 0.135 -0.345 1.00 1.23 N ATOM 328 CA MET A 19 -8.977 -0.606 0.718 1.00 1.79 C ATOM 329 C MET A 19 -10.488 -0.420 0.669 1.00 2.13 C ATOM 330 O MET A 19 -11.237 -1.391 0.757 1.00 2.78 O ATOM 331 CB MET A 19 -8.445 -0.178 2.088 1.00 2.11 C ATOM 332 CG MET A 19 -9.000 -1.004 3.239 1.00 2.73 C ATOM 333 SD MET A 19 -8.542 -2.744 3.128 1.00 3.57 S ATOM 334 CE MET A 19 -9.391 -3.411 4.557 1.00 4.32 C ATOM 0 H MET A 19 -7.512 0.687 -0.034 1.00 1.23 H new ATOM 0 HA MET A 19 -8.760 -1.663 0.563 1.00 1.79 H new ATOM 0 HB2 MET A 19 -7.358 -0.255 2.087 1.00 2.11 H new ATOM 0 HB3 MET A 19 -8.690 0.871 2.253 1.00 2.11 H new ATOM 0 HG2 MET A 19 -8.637 -0.596 4.182 1.00 2.73 H new ATOM 0 HG3 MET A 19 -10.087 -0.918 3.252 1.00 2.73 H new ATOM 0 HE1 MET A 19 -9.203 -4.483 4.624 1.00 4.32 H new ATOM 0 HE2 MET A 19 -9.025 -2.921 5.459 1.00 4.32 H new ATOM 0 HE3 MET A 19 -10.462 -3.236 4.458 1.00 4.32 H new ATOM 344 N ARG A 20 -10.946 0.826 0.531 1.00 2.15 N ATOM 345 CA ARG A 20 -12.382 1.086 0.482 1.00 2.94 C ATOM 346 C ARG A 20 -13.051 0.270 -0.621 1.00 3.25 C ATOM 347 O ARG A 20 -14.238 -0.043 -0.537 1.00 3.90 O ATOM 348 CB ARG A 20 -12.699 2.584 0.326 1.00 3.50 C ATOM 349 CG ARG A 20 -11.882 3.329 -0.723 1.00 4.14 C ATOM 350 CD ARG A 20 -11.940 2.669 -2.095 1.00 5.00 C ATOM 351 NE ARG A 20 -11.449 3.551 -3.154 1.00 5.53 N ATOM 352 CZ ARG A 20 -12.117 4.602 -3.621 1.00 6.35 C ATOM 353 NH1 ARG A 20 -13.324 4.886 -3.159 1.00 6.73 N ATOM 354 NH2 ARG A 20 -11.581 5.367 -4.562 1.00 7.07 N ATOM 0 H ARG A 20 -10.356 1.654 0.453 1.00 2.15 H new ATOM 0 HA ARG A 20 -12.793 0.770 1.441 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -13.755 2.689 0.078 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -12.548 3.070 1.290 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -12.248 4.353 -0.802 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -10.844 3.385 -0.396 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -11.347 1.755 -2.082 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -12.968 2.379 -2.314 1.00 5.00 H new ATOM 0 HE ARG A 20 -10.536 3.347 -3.560 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -13.747 4.298 -2.441 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -13.832 5.693 -3.521 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -10.655 5.150 -4.929 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -12.095 6.172 -4.919 1.00 7.07 H new ATOM 368 N LEU A 21 -12.281 -0.092 -1.641 1.00 3.12 N ATOM 369 CA LEU A 21 -12.803 -0.892 -2.736 1.00 3.84 C ATOM 370 C LEU A 21 -13.122 -2.285 -2.225 1.00 4.24 C ATOM 371 O LEU A 21 -14.065 -2.931 -2.681 1.00 5.01 O ATOM 372 CB LEU A 21 -11.795 -0.971 -3.888 1.00 4.12 C ATOM 373 CG LEU A 21 -12.274 -1.743 -5.122 1.00 4.38 C ATOM 374 CD1 LEU A 21 -13.510 -1.086 -5.722 1.00 5.02 C ATOM 375 CD2 LEU A 21 -11.161 -1.837 -6.156 1.00 4.86 C ATOM 0 H LEU A 21 -11.296 0.156 -1.730 1.00 3.12 H new ATOM 0 HA LEU A 21 -13.709 -0.421 -3.117 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.535 0.043 -4.192 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -10.882 -1.438 -3.519 1.00 4.12 H new ATOM 0 HG LEU A 21 -12.543 -2.753 -4.812 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -13.833 -1.650 -6.597 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -14.311 -1.073 -4.982 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -13.272 -0.064 -6.017 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -11.518 -2.388 -7.026 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -10.861 -0.834 -6.460 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -10.306 -2.356 -5.724 1.00 4.86 H new ATOM 387 N LEU A 22 -12.327 -2.729 -1.258 1.00 4.08 N ATOM 388 CA LEU A 22 -12.502 -4.040 -0.648 1.00 4.88 C ATOM 389 C LEU A 22 -13.707 -4.038 0.286 1.00 5.28 C ATOM 390 O LEU A 22 -13.630 -4.515 1.418 1.00 6.01 O ATOM 391 CB LEU A 22 -11.238 -4.435 0.122 1.00 5.46 C ATOM 392 CG LEU A 22 -9.939 -4.363 -0.686 1.00 6.32 C ATOM 393 CD1 LEU A 22 -8.751 -4.765 0.176 1.00 6.78 C ATOM 394 CD2 LEU A 22 -10.028 -5.246 -1.924 1.00 7.00 C ATOM 0 H LEU A 22 -11.547 -2.193 -0.877 1.00 4.08 H new ATOM 0 HA LEU A 22 -12.678 -4.770 -1.438 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -11.143 -3.786 0.992 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -11.361 -5.452 0.495 1.00 5.46 H new ATOM 0 HG LEU A 22 -9.793 -3.333 -1.011 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -7.837 -4.708 -0.415 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -8.675 -4.090 1.028 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -8.889 -5.786 0.533 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -9.096 -5.181 -2.485 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -10.199 -6.279 -1.622 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -10.853 -4.910 -2.552 1.00 7.00 H new ATOM 406 N THR A 23 -14.816 -3.492 -0.198 1.00 5.18 N ATOM 407 CA THR A 23 -16.047 -3.414 0.581 1.00 5.93 C ATOM 408 C THR A 23 -15.799 -2.778 1.945 1.00 6.53 C ATOM 409 O THR A 23 -15.646 -3.470 2.951 1.00 6.88 O ATOM 410 CB THR A 23 -16.699 -4.803 0.759 1.00 6.18 C ATOM 411 OG1 THR A 23 -15.809 -5.694 1.442 1.00 6.08 O ATOM 412 CG2 THR A 23 -17.074 -5.395 -0.591 1.00 6.65 C ATOM 0 H THR A 23 -14.888 -3.093 -1.134 1.00 5.18 H new ATOM 0 HA THR A 23 -16.736 -2.782 0.020 1.00 5.93 H new ATOM 0 HB THR A 23 -17.602 -4.676 1.355 1.00 6.18 H new ATOM 0 HG1 THR A 23 -15.210 -5.178 2.021 1.00 6.08 H new ATOM 0 HG21 THR A 23 -17.532 -6.373 -0.445 1.00 6.65 H new ATOM 0 HG22 THR A 23 -17.781 -4.735 -1.094 1.00 6.65 H new ATOM 0 HG23 THR A 23 -16.178 -5.501 -1.203 1.00 6.65 H new ATOM 420 N ARG A 24 -15.749 -1.455 1.968 1.00 6.98 N ATOM 421 CA ARG A 24 -15.512 -0.725 3.204 1.00 7.85 C ATOM 422 C ARG A 24 -16.676 -0.941 4.167 1.00 8.62 C ATOM 423 O ARG A 24 -16.493 -0.958 5.382 1.00 9.31 O ATOM 424 CB ARG A 24 -15.335 0.767 2.921 1.00 8.36 C ATOM 425 CG ARG A 24 -14.476 1.476 3.955 1.00 8.60 C ATOM 426 CD ARG A 24 -14.377 2.974 3.696 1.00 9.15 C ATOM 427 NE ARG A 24 -15.665 3.651 3.846 1.00 9.58 N ATOM 428 CZ ARG A 24 -16.620 3.664 2.922 1.00 10.04 C ATOM 429 NH1 ARG A 24 -16.413 3.109 1.738 1.00 10.14 N ATOM 430 NH2 ARG A 24 -17.780 4.243 3.179 1.00 10.63 N ATOM 0 H ARG A 24 -15.869 -0.865 1.145 1.00 6.98 H new ATOM 0 HA ARG A 24 -14.596 -1.101 3.660 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -14.884 0.892 1.936 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -16.315 1.242 2.886 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -14.894 1.308 4.948 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -13.476 1.042 3.952 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -13.656 3.413 4.386 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -13.996 3.142 2.688 1.00 9.15 H new ATOM 0 HE ARG A 24 -15.842 4.147 4.719 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -15.517 2.668 1.531 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -17.150 3.122 1.033 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -17.942 4.680 4.086 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -18.513 4.253 2.470 1.00 10.63 H new ATOM 444 N LEU A 25 -17.867 -1.106 3.594 1.00 8.76 N ATOM 445 CA LEU A 25 -19.093 -1.324 4.364 1.00 9.72 C ATOM 446 C LEU A 25 -19.505 -0.056 5.119 1.00 10.28 C ATOM 447 O LEU A 25 -20.464 0.607 4.671 1.00 10.67 O ATOM 448 CB LEU A 25 -18.925 -2.503 5.333 1.00 10.09 C ATOM 449 CG LEU A 25 -18.477 -3.819 4.686 1.00 10.22 C ATOM 450 CD1 LEU A 25 -18.405 -4.930 5.722 1.00 10.59 C ATOM 451 CD2 LEU A 25 -19.414 -4.206 3.547 1.00 10.43 C ATOM 452 OXT LEU A 25 -18.866 0.270 6.142 1.00 10.54 O ATOM 0 H LEU A 25 -18.011 -1.093 2.584 1.00 8.76 H new ATOM 0 HA LEU A 25 -19.890 -1.569 3.661 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -18.198 -2.225 6.096 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -19.873 -2.672 5.843 1.00 10.09 H new ATOM 0 HG LEU A 25 -17.479 -3.673 4.272 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -18.085 -5.855 5.242 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -17.690 -4.658 6.498 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -19.388 -5.075 6.169 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -19.078 -5.142 3.102 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -20.425 -4.330 3.934 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -19.409 -3.422 2.790 1.00 10.43 H new TER 464 LEU A 25