USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 314 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.651 K(o=-0.65,f=-1.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -52:sc= 0.28 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0603 X(o=-0.06,f=-0.048) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0639 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0556 K(o=-0.056,f=-0.87) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.302 -31.230 -2.475 1.00 0.00 N ATOM 2 CA GLY A 1 -2.497 -30.384 -1.312 1.00 0.00 C ATOM 3 C GLY A 1 -3.815 -29.637 -1.352 1.00 0.00 C ATOM 4 O GLY A 1 -4.841 -30.152 -0.907 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.387 -31.719 -2.399 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.067 -31.933 -2.525 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.312 -30.645 -3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.457 -30.996 -0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.679 -29.667 -1.247 1.00 0.00 H new ATOM 8 N SER A 2 -3.788 -28.420 -1.884 1.00 0.00 N ATOM 9 CA SER A 2 -4.989 -27.598 -1.975 1.00 0.00 C ATOM 10 C SER A 2 -5.039 -26.854 -3.306 1.00 0.00 C ATOM 11 O SER A 2 -4.003 -26.527 -3.886 1.00 0.00 O ATOM 12 CB SER A 2 -5.039 -26.600 -0.817 1.00 0.00 C ATOM 13 OG SER A 2 -5.117 -27.269 0.430 1.00 0.00 O ATOM 0 H SER A 2 -2.947 -27.981 -2.259 1.00 0.00 H new ATOM 0 HA SER A 2 -5.855 -28.257 -1.915 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.151 -25.968 -0.839 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.901 -25.943 -0.936 1.00 0.00 H new ATOM 0 HG SER A 2 -5.146 -26.609 1.154 1.00 0.00 H new ATOM 19 N SER A 3 -6.251 -26.589 -3.784 1.00 0.00 N ATOM 20 CA SER A 3 -6.437 -25.887 -5.048 1.00 0.00 C ATOM 21 C SER A 3 -7.228 -24.598 -4.843 1.00 0.00 C ATOM 22 O SER A 3 -8.213 -24.572 -4.106 1.00 0.00 O ATOM 23 CB SER A 3 -7.158 -26.786 -6.054 1.00 0.00 C ATOM 24 OG SER A 3 -7.608 -26.042 -7.173 1.00 0.00 O ATOM 0 H SER A 3 -7.118 -26.850 -3.315 1.00 0.00 H new ATOM 0 HA SER A 3 -5.453 -25.631 -5.440 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.486 -27.577 -6.386 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.006 -27.270 -5.571 1.00 0.00 H new ATOM 0 HG SER A 3 -8.064 -26.640 -7.802 1.00 0.00 H new ATOM 30 N GLY A 4 -6.787 -23.530 -5.500 1.00 0.00 N ATOM 31 CA GLY A 4 -7.464 -22.252 -5.377 1.00 0.00 C ATOM 32 C GLY A 4 -6.809 -21.345 -4.354 1.00 0.00 C ATOM 33 O GLY A 4 -6.362 -21.804 -3.303 1.00 0.00 O ATOM 0 H GLY A 4 -5.973 -23.527 -6.115 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.473 -21.754 -6.347 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.504 -22.421 -5.096 1.00 0.00 H new ATOM 37 N SER A 5 -6.750 -20.054 -4.663 1.00 0.00 N ATOM 38 CA SER A 5 -6.139 -19.080 -3.765 1.00 0.00 C ATOM 39 C SER A 5 -7.184 -18.108 -3.226 1.00 0.00 C ATOM 40 O SER A 5 -8.249 -17.934 -3.817 1.00 0.00 O ATOM 41 CB SER A 5 -5.034 -18.309 -4.490 1.00 0.00 C ATOM 42 OG SER A 5 -4.291 -17.512 -3.584 1.00 0.00 O ATOM 0 H SER A 5 -7.118 -19.658 -5.528 1.00 0.00 H new ATOM 0 HA SER A 5 -5.703 -19.620 -2.925 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.368 -19.009 -4.994 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.473 -17.676 -5.261 1.00 0.00 H new ATOM 0 HG SER A 5 -3.590 -17.031 -4.071 1.00 0.00 H new ATOM 48 N SER A 6 -6.870 -17.477 -2.098 1.00 0.00 N ATOM 49 CA SER A 6 -7.782 -16.525 -1.476 1.00 0.00 C ATOM 50 C SER A 6 -8.299 -15.519 -2.500 1.00 0.00 C ATOM 51 O SER A 6 -7.527 -14.938 -3.261 1.00 0.00 O ATOM 52 CB SER A 6 -7.083 -15.790 -0.331 1.00 0.00 C ATOM 53 OG SER A 6 -6.690 -16.693 0.689 1.00 0.00 O ATOM 0 H SER A 6 -5.991 -17.608 -1.597 1.00 0.00 H new ATOM 0 HA SER A 6 -8.631 -17.081 -1.077 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.208 -15.264 -0.713 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.752 -15.036 0.084 1.00 0.00 H new ATOM 0 HG SER A 6 -6.244 -16.200 1.409 1.00 0.00 H new ATOM 59 N GLY A 7 -9.614 -15.319 -2.512 1.00 0.00 N ATOM 60 CA GLY A 7 -10.213 -14.383 -3.446 1.00 0.00 C ATOM 61 C GLY A 7 -9.487 -13.053 -3.480 1.00 0.00 C ATOM 62 O GLY A 7 -9.068 -12.539 -2.443 1.00 0.00 O ATOM 0 H GLY A 7 -10.274 -15.788 -1.892 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.211 -14.820 -4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.255 -14.218 -3.172 1.00 0.00 H new ATOM 66 N THR A 8 -9.336 -12.494 -4.676 1.00 0.00 N ATOM 67 CA THR A 8 -8.654 -11.217 -4.842 1.00 0.00 C ATOM 68 C THR A 8 -9.462 -10.078 -4.231 1.00 0.00 C ATOM 69 O THR A 8 -10.691 -10.120 -4.205 1.00 0.00 O ATOM 70 CB THR A 8 -8.395 -10.907 -6.329 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.648 -11.972 -6.928 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.635 -9.598 -6.484 1.00 0.00 C ATOM 0 H THR A 8 -9.677 -12.906 -5.545 1.00 0.00 H new ATOM 0 HA THR A 8 -7.699 -11.300 -4.324 1.00 0.00 H new ATOM 0 HB THR A 8 -9.358 -10.812 -6.831 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.489 -11.769 -7.873 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.464 -9.400 -7.542 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.219 -8.785 -6.053 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.677 -9.670 -5.969 1.00 0.00 H new ATOM 80 N GLY A 9 -8.762 -9.059 -3.740 1.00 0.00 N ATOM 81 CA GLY A 9 -9.432 -7.922 -3.135 1.00 0.00 C ATOM 82 C GLY A 9 -9.343 -7.934 -1.622 1.00 0.00 C ATOM 83 O GLY A 9 -10.347 -8.126 -0.937 1.00 0.00 O ATOM 0 H GLY A 9 -7.744 -9.001 -3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.991 -7.000 -3.514 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.480 -7.921 -3.434 1.00 0.00 H new ATOM 87 N GLU A 10 -8.138 -7.729 -1.100 1.00 0.00 N ATOM 88 CA GLU A 10 -7.922 -7.719 0.342 1.00 0.00 C ATOM 89 C GLU A 10 -9.021 -6.934 1.051 1.00 0.00 C ATOM 90 O GLU A 10 -9.177 -5.732 0.837 1.00 0.00 O ATOM 91 CB GLU A 10 -6.555 -7.116 0.671 1.00 0.00 C ATOM 92 CG GLU A 10 -5.410 -8.109 0.567 1.00 0.00 C ATOM 93 CD GLU A 10 -5.215 -8.629 -0.844 1.00 0.00 C ATOM 94 OE1 GLU A 10 -5.875 -9.626 -1.205 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.403 -8.039 -1.586 1.00 0.00 O ATOM 0 H GLU A 10 -7.297 -7.568 -1.654 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.950 -8.750 0.695 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.364 -6.282 -0.004 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.581 -6.709 1.682 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.490 -7.633 0.905 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.600 -8.948 1.236 1.00 0.00 H new ATOM 102 N ARG A 11 -9.781 -7.623 1.896 1.00 0.00 N ATOM 103 CA ARG A 11 -10.867 -6.992 2.636 1.00 0.00 C ATOM 104 C ARG A 11 -10.366 -5.770 3.401 1.00 0.00 C ATOM 105 O ARG A 11 -11.138 -4.867 3.724 1.00 0.00 O ATOM 106 CB ARG A 11 -11.500 -7.991 3.607 1.00 0.00 C ATOM 107 CG ARG A 11 -10.532 -8.521 4.652 1.00 0.00 C ATOM 108 CD ARG A 11 -11.262 -8.991 5.900 1.00 0.00 C ATOM 109 NE ARG A 11 -11.632 -10.402 5.819 1.00 0.00 N ATOM 110 CZ ARG A 11 -10.799 -11.397 6.105 1.00 0.00 C ATOM 111 NH1 ARG A 11 -9.557 -11.137 6.489 1.00 0.00 N ATOM 112 NH2 ARG A 11 -11.209 -12.655 6.007 1.00 0.00 N ATOM 0 H ARG A 11 -9.665 -8.619 2.085 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.620 -6.666 1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -12.340 -7.513 4.111 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.904 -8.830 3.040 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.958 -9.347 4.232 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.819 -7.741 4.918 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.628 -8.832 6.772 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -12.159 -8.389 6.044 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.581 -10.636 5.527 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.239 -10.171 6.566 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.920 -11.903 6.708 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -12.164 -12.859 5.712 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.569 -13.418 6.227 1.00 0.00 H new ATOM 126 N HIS A 12 -9.068 -5.750 3.688 1.00 0.00 N ATOM 127 CA HIS A 12 -8.464 -4.640 4.416 1.00 0.00 C ATOM 128 C HIS A 12 -7.143 -4.224 3.773 1.00 0.00 C ATOM 129 O HIS A 12 -6.695 -4.834 2.802 1.00 0.00 O ATOM 130 CB HIS A 12 -8.234 -5.025 5.878 1.00 0.00 C ATOM 131 CG HIS A 12 -7.533 -6.337 6.048 1.00 0.00 C ATOM 132 ND1 HIS A 12 -8.091 -7.407 6.715 1.00 0.00 N ATOM 133 CD2 HIS A 12 -6.312 -6.749 5.633 1.00 0.00 C ATOM 134 CE1 HIS A 12 -7.243 -8.420 6.704 1.00 0.00 C ATOM 135 NE2 HIS A 12 -6.156 -8.047 6.054 1.00 0.00 N ATOM 0 H HIS A 12 -8.415 -6.489 3.428 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.151 -3.795 4.375 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.649 -4.244 6.363 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.195 -5.067 6.390 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.594 -6.166 5.075 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.411 -9.389 7.151 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.334 -8.628 5.891 1.00 0.00 H new ATOM 143 N TYR A 13 -6.527 -3.183 4.321 1.00 0.00 N ATOM 144 CA TYR A 13 -5.260 -2.685 3.799 1.00 0.00 C ATOM 145 C TYR A 13 -4.166 -2.761 4.860 1.00 0.00 C ATOM 146 O TYR A 13 -4.375 -2.377 6.011 1.00 0.00 O ATOM 147 CB TYR A 13 -5.416 -1.242 3.315 1.00 0.00 C ATOM 148 CG TYR A 13 -6.684 -1.002 2.528 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.718 -1.195 1.152 1.00 0.00 C ATOM 150 CD2 TYR A 13 -7.848 -0.581 3.159 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.875 -0.976 0.429 1.00 0.00 C ATOM 152 CE2 TYR A 13 -9.009 -0.361 2.444 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.017 -0.559 1.079 1.00 0.00 C ATOM 154 OH TYR A 13 -10.172 -0.340 0.363 1.00 0.00 O ATOM 0 H TYR A 13 -6.884 -2.668 5.126 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.970 -3.315 2.958 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.401 -0.575 4.177 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.558 -0.981 2.695 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.825 -1.522 0.639 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.845 -0.423 4.227 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.885 -1.131 -0.640 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.906 -0.036 2.951 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.884 -0.051 0.971 1.00 0.00 H new ATOM 164 N GLU A 14 -2.999 -3.260 4.463 1.00 0.00 N ATOM 165 CA GLU A 14 -1.872 -3.387 5.380 1.00 0.00 C ATOM 166 C GLU A 14 -0.756 -2.416 5.007 1.00 0.00 C ATOM 167 O GLU A 14 -0.644 -1.993 3.856 1.00 0.00 O ATOM 168 CB GLU A 14 -1.339 -4.821 5.372 1.00 0.00 C ATOM 169 CG GLU A 14 -2.428 -5.875 5.482 1.00 0.00 C ATOM 170 CD GLU A 14 -2.955 -6.313 4.130 1.00 0.00 C ATOM 171 OE1 GLU A 14 -3.541 -5.468 3.420 1.00 0.00 O ATOM 172 OE2 GLU A 14 -2.783 -7.500 3.781 1.00 0.00 O ATOM 0 H GLU A 14 -2.810 -3.582 3.514 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.223 -3.143 6.383 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.777 -4.986 4.453 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.640 -4.945 6.199 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.036 -6.742 6.013 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.251 -5.481 6.078 1.00 0.00 H new ATOM 179 N CYS A 15 0.069 -2.066 5.989 1.00 0.00 N ATOM 180 CA CYS A 15 1.176 -1.144 5.767 1.00 0.00 C ATOM 181 C CYS A 15 2.375 -1.870 5.163 1.00 0.00 C ATOM 182 O CYS A 15 2.947 -2.767 5.783 1.00 0.00 O ATOM 183 CB CYS A 15 1.581 -0.474 7.081 1.00 0.00 C ATOM 184 SG CYS A 15 2.865 0.805 6.898 1.00 0.00 S ATOM 0 H CYS A 15 -0.009 -2.408 6.947 1.00 0.00 H new ATOM 0 HA CYS A 15 0.844 -0.379 5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.698 -0.025 7.535 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.940 -1.238 7.771 1.00 0.00 H new ATOM 189 N SER A 16 2.750 -1.475 3.951 1.00 0.00 N ATOM 190 CA SER A 16 3.878 -2.090 3.261 1.00 0.00 C ATOM 191 C SER A 16 5.198 -1.488 3.735 1.00 0.00 C ATOM 192 O SER A 16 6.110 -1.263 2.940 1.00 0.00 O ATOM 193 CB SER A 16 3.737 -1.912 1.748 1.00 0.00 C ATOM 194 OG SER A 16 4.667 -2.723 1.051 1.00 0.00 O ATOM 0 H SER A 16 2.289 -0.732 3.426 1.00 0.00 H new ATOM 0 HA SER A 16 3.879 -3.155 3.495 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.723 -2.170 1.441 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.893 -0.866 1.485 1.00 0.00 H new ATOM 0 HG SER A 16 5.568 -2.565 1.404 1.00 0.00 H new ATOM 200 N GLU A 17 5.290 -1.230 5.036 1.00 0.00 N ATOM 201 CA GLU A 17 6.497 -0.653 5.616 1.00 0.00 C ATOM 202 C GLU A 17 6.933 -1.433 6.853 1.00 0.00 C ATOM 203 O GLU A 17 8.111 -1.748 7.019 1.00 0.00 O ATOM 204 CB GLU A 17 6.264 0.814 5.980 1.00 0.00 C ATOM 205 CG GLU A 17 5.918 1.690 4.788 1.00 0.00 C ATOM 206 CD GLU A 17 7.145 2.293 4.132 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.189 1.609 4.085 1.00 0.00 O ATOM 208 OE2 GLU A 17 7.061 3.449 3.665 1.00 0.00 O ATOM 0 H GLU A 17 4.544 -1.411 5.707 1.00 0.00 H new ATOM 0 HA GLU A 17 7.291 -0.713 4.872 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.457 0.874 6.711 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.160 1.207 6.461 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.372 1.098 4.053 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.253 2.491 5.111 1.00 0.00 H new ATOM 215 N CYS A 18 5.973 -1.740 7.719 1.00 0.00 N ATOM 216 CA CYS A 18 6.256 -2.482 8.942 1.00 0.00 C ATOM 217 C CYS A 18 5.471 -3.790 8.979 1.00 0.00 C ATOM 218 O CYS A 18 6.032 -4.857 9.223 1.00 0.00 O ATOM 219 CB CYS A 18 5.912 -1.634 10.169 1.00 0.00 C ATOM 220 SG CYS A 18 4.240 -0.912 10.129 1.00 0.00 S ATOM 0 H CYS A 18 4.993 -1.487 7.597 1.00 0.00 H new ATOM 0 HA CYS A 18 7.320 -2.717 8.957 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.008 -2.251 11.062 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.642 -0.829 10.257 1.00 0.00 H new ATOM 225 N GLY A 19 4.167 -3.699 8.733 1.00 0.00 N ATOM 226 CA GLY A 19 3.326 -4.881 8.743 1.00 0.00 C ATOM 227 C GLY A 19 2.119 -4.727 9.646 1.00 0.00 C ATOM 228 O GLY A 19 1.931 -5.504 10.583 1.00 0.00 O ATOM 0 H GLY A 19 3.679 -2.827 8.527 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.991 -5.093 7.728 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.914 -5.738 9.071 1.00 0.00 H new ATOM 232 N LYS A 20 1.297 -3.721 9.367 1.00 0.00 N ATOM 233 CA LYS A 20 0.101 -3.465 10.161 1.00 0.00 C ATOM 234 C LYS A 20 -1.160 -3.761 9.356 1.00 0.00 C ATOM 235 O LYS A 20 -1.092 -4.047 8.161 1.00 0.00 O ATOM 236 CB LYS A 20 0.084 -2.013 10.642 1.00 0.00 C ATOM 237 CG LYS A 20 0.826 -1.795 11.949 1.00 0.00 C ATOM 238 CD LYS A 20 0.298 -0.582 12.696 1.00 0.00 C ATOM 239 CE LYS A 20 0.637 -0.648 14.177 1.00 0.00 C ATOM 240 NZ LYS A 20 2.024 -0.180 14.449 1.00 0.00 N ATOM 0 H LYS A 20 1.438 -3.069 8.596 1.00 0.00 H new ATOM 0 HA LYS A 20 0.121 -4.127 11.027 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.526 -1.379 9.873 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.950 -1.692 10.764 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.727 -2.681 12.576 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.889 -1.664 11.747 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.722 0.325 12.265 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.783 -0.519 12.572 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.069 -0.037 14.739 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.523 -1.673 14.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.217 -0.240 15.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.700 -0.779 13.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.125 0.806 14.135 1.00 0.00 H new ATOM 254 N ALA A 21 -2.310 -3.688 10.018 1.00 0.00 N ATOM 255 CA ALA A 21 -3.586 -3.944 9.363 1.00 0.00 C ATOM 256 C ALA A 21 -4.639 -2.930 9.797 1.00 0.00 C ATOM 257 O ALA A 21 -4.921 -2.783 10.986 1.00 0.00 O ATOM 258 CB ALA A 21 -4.059 -5.360 9.662 1.00 0.00 C ATOM 0 H ALA A 21 -2.384 -3.454 11.008 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.441 -3.841 8.288 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.013 -5.537 9.166 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.322 -6.075 9.296 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.181 -5.483 10.738 1.00 0.00 H new ATOM 264 N PHE A 22 -5.219 -2.233 8.825 1.00 0.00 N ATOM 265 CA PHE A 22 -6.240 -1.231 9.107 1.00 0.00 C ATOM 266 C PHE A 22 -7.587 -1.650 8.526 1.00 0.00 C ATOM 267 O PHE A 22 -7.718 -2.730 7.950 1.00 0.00 O ATOM 268 CB PHE A 22 -5.824 0.126 8.536 1.00 0.00 C ATOM 269 CG PHE A 22 -4.450 0.559 8.960 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.323 -0.026 8.406 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.285 1.552 9.912 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.058 0.370 8.794 1.00 0.00 C ATOM 273 CE2 PHE A 22 -3.022 1.953 10.304 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.907 1.362 9.744 1.00 0.00 C ATOM 0 H PHE A 22 -4.999 -2.344 7.835 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.342 -1.146 10.189 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.862 0.080 7.448 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.546 0.880 8.849 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.435 -0.801 7.662 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.154 2.018 10.353 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.188 -0.095 8.355 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.907 2.728 11.048 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.919 1.674 10.048 1.00 0.00 H new ATOM 284 N ILE A 23 -8.585 -0.786 8.681 1.00 0.00 N ATOM 285 CA ILE A 23 -9.922 -1.065 8.171 1.00 0.00 C ATOM 286 C ILE A 23 -10.198 -0.281 6.893 1.00 0.00 C ATOM 287 O ILE A 23 -10.968 -0.719 6.039 1.00 0.00 O ATOM 288 CB ILE A 23 -11.004 -0.725 9.213 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.396 -1.013 8.647 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.891 0.731 9.638 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.477 -1.073 9.703 1.00 0.00 C ATOM 0 H ILE A 23 -8.493 0.112 9.155 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.961 -2.133 7.954 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.852 -1.353 10.091 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.651 -0.241 7.921 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.372 -1.961 8.109 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.662 0.956 10.375 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.909 0.907 10.076 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.021 1.375 8.768 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.437 -1.281 9.230 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.245 -1.864 10.416 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.529 -0.118 10.225 1.00 0.00 H new ATOM 303 N GLN A 24 -9.563 0.880 6.769 1.00 0.00 N ATOM 304 CA GLN A 24 -9.739 1.726 5.594 1.00 0.00 C ATOM 305 C GLN A 24 -8.396 2.243 5.089 1.00 0.00 C ATOM 306 O GLN A 24 -7.381 2.144 5.779 1.00 0.00 O ATOM 307 CB GLN A 24 -10.662 2.901 5.919 1.00 0.00 C ATOM 308 CG GLN A 24 -12.098 2.488 6.201 1.00 0.00 C ATOM 309 CD GLN A 24 -12.811 1.974 4.965 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.971 2.698 3.982 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.242 0.719 5.009 1.00 0.00 N ATOM 0 H GLN A 24 -8.922 1.256 7.468 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.194 1.123 4.808 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.269 3.432 6.786 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.652 3.602 5.084 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.105 1.714 6.968 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.645 3.341 6.603 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.087 0.156 5.845 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.728 0.318 4.207 1.00 0.00 H new ATOM 320 N LYS A 25 -8.397 2.795 3.880 1.00 0.00 N ATOM 321 CA LYS A 25 -7.180 3.329 3.282 1.00 0.00 C ATOM 322 C LYS A 25 -6.663 4.525 4.076 1.00 0.00 C ATOM 323 O LYS A 25 -5.563 4.487 4.627 1.00 0.00 O ATOM 324 CB LYS A 25 -7.439 3.741 1.831 1.00 0.00 C ATOM 325 CG LYS A 25 -7.188 2.627 0.829 1.00 0.00 C ATOM 326 CD LYS A 25 -5.706 2.464 0.535 1.00 0.00 C ATOM 327 CE LYS A 25 -5.463 1.420 -0.544 1.00 0.00 C ATOM 328 NZ LYS A 25 -4.018 1.086 -0.678 1.00 0.00 N ATOM 0 H LYS A 25 -9.228 2.884 3.295 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.422 2.546 3.302 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.471 4.078 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.803 4.591 1.584 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.588 1.690 1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.722 2.842 -0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.290 3.420 0.218 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.183 2.175 1.447 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.024 0.516 -0.307 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.840 1.789 -1.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.895 0.371 -1.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.485 1.943 -0.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.664 0.710 0.224 1.00 0.00 H new ATOM 342 N SER A 26 -7.464 5.584 4.131 1.00 0.00 N ATOM 343 CA SER A 26 -7.086 6.792 4.855 1.00 0.00 C ATOM 344 C SER A 26 -6.419 6.443 6.182 1.00 0.00 C ATOM 345 O SER A 26 -5.264 6.795 6.423 1.00 0.00 O ATOM 346 CB SER A 26 -8.314 7.669 5.104 1.00 0.00 C ATOM 347 OG SER A 26 -9.349 6.931 5.732 1.00 0.00 O ATOM 0 H SER A 26 -8.379 5.630 3.683 1.00 0.00 H new ATOM 0 HA SER A 26 -6.373 7.344 4.243 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.038 8.518 5.729 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.674 8.073 4.158 1.00 0.00 H new ATOM 0 HG SER A 26 -10.122 7.514 5.882 1.00 0.00 H new ATOM 353 N THR A 27 -7.156 5.746 7.042 1.00 0.00 N ATOM 354 CA THR A 27 -6.638 5.349 8.346 1.00 0.00 C ATOM 355 C THR A 27 -5.205 4.841 8.237 1.00 0.00 C ATOM 356 O THR A 27 -4.342 5.212 9.034 1.00 0.00 O ATOM 357 CB THR A 27 -7.511 4.254 8.987 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.843 4.742 9.183 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.928 3.809 10.320 1.00 0.00 C ATOM 0 H THR A 27 -8.113 5.445 6.859 1.00 0.00 H new ATOM 0 HA THR A 27 -6.659 6.237 8.978 1.00 0.00 H new ATOM 0 HB THR A 27 -7.533 3.397 8.314 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.392 4.039 9.589 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.561 3.035 10.754 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.925 3.412 10.164 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.879 4.661 10.998 1.00 0.00 H new ATOM 367 N LEU A 28 -4.957 3.992 7.246 1.00 0.00 N ATOM 368 CA LEU A 28 -3.626 3.434 7.032 1.00 0.00 C ATOM 369 C LEU A 28 -2.639 4.520 6.618 1.00 0.00 C ATOM 370 O LEU A 28 -1.511 4.567 7.107 1.00 0.00 O ATOM 371 CB LEU A 28 -3.676 2.341 5.963 1.00 0.00 C ATOM 372 CG LEU A 28 -2.381 2.101 5.187 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.336 1.450 6.081 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.646 1.241 3.960 1.00 0.00 C ATOM 0 H LEU A 28 -5.660 3.675 6.578 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.286 3.000 7.972 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.968 1.406 6.441 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.461 2.593 5.251 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.995 3.065 4.854 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.421 1.287 5.512 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.125 2.102 6.928 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.713 0.494 6.444 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.713 1.080 3.420 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.055 0.280 4.271 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.360 1.746 3.309 1.00 0.00 H new ATOM 386 N SER A 29 -3.074 5.395 5.716 1.00 0.00 N ATOM 387 CA SER A 29 -2.228 6.481 5.236 1.00 0.00 C ATOM 388 C SER A 29 -1.744 7.347 6.395 1.00 0.00 C ATOM 389 O SER A 29 -0.586 7.761 6.434 1.00 0.00 O ATOM 390 CB SER A 29 -2.990 7.341 4.226 1.00 0.00 C ATOM 391 OG SER A 29 -2.960 6.758 2.934 1.00 0.00 O ATOM 0 H SER A 29 -4.007 5.373 5.304 1.00 0.00 H new ATOM 0 HA SER A 29 -1.359 6.042 4.746 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.024 7.459 4.551 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.551 8.338 4.189 1.00 0.00 H new ATOM 0 HG SER A 29 -3.455 7.326 2.307 1.00 0.00 H new ATOM 397 N MET A 30 -2.641 7.616 7.339 1.00 0.00 N ATOM 398 CA MET A 30 -2.306 8.431 8.500 1.00 0.00 C ATOM 399 C MET A 30 -1.146 7.819 9.278 1.00 0.00 C ATOM 400 O MET A 30 -0.394 8.526 9.950 1.00 0.00 O ATOM 401 CB MET A 30 -3.525 8.582 9.413 1.00 0.00 C ATOM 402 CG MET A 30 -4.770 9.067 8.689 1.00 0.00 C ATOM 403 SD MET A 30 -4.738 10.840 8.364 1.00 0.00 S ATOM 404 CE MET A 30 -5.704 11.455 9.741 1.00 0.00 C ATOM 0 H MET A 30 -3.604 7.281 7.322 1.00 0.00 H new ATOM 0 HA MET A 30 -2.002 9.416 8.145 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.738 7.622 9.882 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.285 9.281 10.214 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.869 8.530 7.745 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.650 8.827 9.286 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.775 12.541 9.680 1.00 0.00 H new ATOM 0 HE2 MET A 30 -6.704 11.024 9.705 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.222 11.175 10.678 1.00 0.00 H new ATOM 414 N HIS A 31 -1.007 6.500 9.184 1.00 0.00 N ATOM 415 CA HIS A 31 0.062 5.792 9.880 1.00 0.00 C ATOM 416 C HIS A 31 1.306 5.689 9.002 1.00 0.00 C ATOM 417 O HIS A 31 2.394 6.101 9.401 1.00 0.00 O ATOM 418 CB HIS A 31 -0.405 4.396 10.290 1.00 0.00 C ATOM 419 CG HIS A 31 0.709 3.399 10.396 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.303 3.060 11.593 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.334 2.666 9.446 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.247 2.162 11.374 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.286 1.906 10.079 1.00 0.00 N ATOM 0 H HIS A 31 -1.621 5.900 8.633 1.00 0.00 H new ATOM 0 HA HIS A 31 0.317 6.358 10.776 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.917 4.460 11.250 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.134 4.038 9.564 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.053 3.443 12.505 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.123 2.677 8.387 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.879 1.714 12.126 1.00 0.00 H new ATOM 431 N GLN A 32 1.135 5.135 7.805 1.00 0.00 N ATOM 432 CA GLN A 32 2.245 4.976 6.873 1.00 0.00 C ATOM 433 C GLN A 32 3.137 6.213 6.873 1.00 0.00 C ATOM 434 O GLN A 32 4.347 6.117 6.662 1.00 0.00 O ATOM 435 CB GLN A 32 1.718 4.713 5.461 1.00 0.00 C ATOM 436 CG GLN A 32 1.526 3.238 5.148 1.00 0.00 C ATOM 437 CD GLN A 32 0.940 3.006 3.769 1.00 0.00 C ATOM 438 OE1 GLN A 32 0.261 3.871 3.217 1.00 0.00 O ATOM 439 NE2 GLN A 32 1.201 1.832 3.205 1.00 0.00 N ATOM 0 H GLN A 32 0.240 4.790 7.459 1.00 0.00 H new ATOM 0 HA GLN A 32 2.840 4.122 7.197 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.766 5.229 5.335 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.411 5.142 4.738 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.486 2.727 5.221 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.870 2.794 5.897 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.769 1.144 3.699 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.834 1.619 2.278 1.00 0.00 H new ATOM 448 N ARG A 33 2.534 7.372 7.111 1.00 0.00 N ATOM 449 CA ARG A 33 3.274 8.628 7.137 1.00 0.00 C ATOM 450 C ARG A 33 4.508 8.513 8.027 1.00 0.00 C ATOM 451 O ARG A 33 5.592 8.970 7.663 1.00 0.00 O ATOM 452 CB ARG A 33 2.377 9.763 7.634 1.00 0.00 C ATOM 453 CG ARG A 33 2.165 9.757 9.139 1.00 0.00 C ATOM 454 CD ARG A 33 1.246 10.886 9.577 1.00 0.00 C ATOM 455 NE ARG A 33 0.103 11.041 8.680 1.00 0.00 N ATOM 456 CZ ARG A 33 0.129 11.786 7.580 1.00 0.00 C ATOM 457 NH1 ARG A 33 1.232 12.439 7.243 1.00 0.00 N ATOM 458 NH2 ARG A 33 -0.951 11.877 6.815 1.00 0.00 N ATOM 0 H ARG A 33 1.534 7.468 7.289 1.00 0.00 H new ATOM 0 HA ARG A 33 3.600 8.850 6.121 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.816 10.717 7.341 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.409 9.693 7.139 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.739 8.801 9.444 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.127 9.853 9.643 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.889 10.691 10.588 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.809 11.819 9.612 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.761 10.551 8.911 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.064 12.371 7.829 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.249 13.010 6.398 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.801 11.375 7.071 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.931 12.449 5.971 1.00 0.00 H new ATOM 472 N ILE A 34 4.335 7.901 9.193 1.00 0.00 N ATOM 473 CA ILE A 34 5.434 7.726 10.134 1.00 0.00 C ATOM 474 C ILE A 34 6.696 7.248 9.423 1.00 0.00 C ATOM 475 O ILE A 34 7.811 7.596 9.813 1.00 0.00 O ATOM 476 CB ILE A 34 5.072 6.721 11.243 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.094 5.293 10.694 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.706 7.048 11.829 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.875 4.235 11.753 1.00 0.00 C ATOM 0 H ILE A 34 3.444 7.518 9.509 1.00 0.00 H new ATOM 0 HA ILE A 34 5.620 8.701 10.585 1.00 0.00 H new ATOM 0 HB ILE A 34 5.814 6.796 12.038 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.324 5.195 9.929 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.052 5.115 10.206 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.464 6.329 12.612 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.722 8.053 12.252 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.952 6.997 11.044 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.903 3.248 11.292 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.660 4.306 12.506 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.904 4.388 12.225 1.00 0.00 H new ATOM 491 N HIS A 35 6.512 6.450 8.376 1.00 0.00 N ATOM 492 CA HIS A 35 7.636 5.926 7.607 1.00 0.00 C ATOM 493 C HIS A 35 8.168 6.977 6.638 1.00 0.00 C ATOM 494 O HIS A 35 9.366 7.026 6.358 1.00 0.00 O ATOM 495 CB HIS A 35 7.215 4.673 6.838 1.00 0.00 C ATOM 496 CG HIS A 35 6.758 3.554 7.722 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.611 2.589 8.215 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.530 3.249 8.202 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.926 1.738 8.959 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.661 2.117 8.967 1.00 0.00 N ATOM 0 H HIS A 35 5.596 6.152 8.041 1.00 0.00 H new ATOM 0 HA HIS A 35 8.432 5.665 8.305 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.411 4.932 6.149 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.054 4.328 6.234 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.614 2.540 8.034 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.617 3.795 8.017 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.332 0.879 9.473 1.00 0.00 H new ATOM 508 N ARG A 36 7.271 7.815 6.130 1.00 0.00 N ATOM 509 CA ARG A 36 7.651 8.864 5.191 1.00 0.00 C ATOM 510 C ARG A 36 8.131 10.109 5.931 1.00 0.00 C ATOM 511 O ARG A 36 7.687 11.221 5.649 1.00 0.00 O ATOM 512 CB ARG A 36 6.470 9.220 4.286 1.00 0.00 C ATOM 513 CG ARG A 36 6.073 8.103 3.334 1.00 0.00 C ATOM 514 CD ARG A 36 4.817 8.456 2.554 1.00 0.00 C ATOM 515 NE ARG A 36 4.132 7.267 2.053 1.00 0.00 N ATOM 516 CZ ARG A 36 4.462 6.649 0.924 1.00 0.00 C ATOM 517 NH1 ARG A 36 5.463 7.105 0.184 1.00 0.00 N ATOM 518 NH2 ARG A 36 3.791 5.573 0.535 1.00 0.00 N ATOM 0 H ARG A 36 6.276 7.788 6.353 1.00 0.00 H new ATOM 0 HA ARG A 36 8.470 8.488 4.578 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.612 9.478 4.907 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.722 10.108 3.706 1.00 0.00 H new ATOM 0 HG2 ARG A 36 6.890 7.907 2.640 1.00 0.00 H new ATOM 0 HG3 ARG A 36 5.907 7.185 3.898 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.140 9.022 3.194 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.080 9.103 1.717 1.00 0.00 H new ATOM 0 HE ARG A 36 3.358 6.890 2.600 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.981 7.932 0.481 1.00 0.00 H new ATOM 0 HH12 ARG A 36 5.715 6.629 -0.682 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.021 5.219 1.103 1.00 0.00 H new ATOM 0 HH22 ARG A 36 4.045 5.099 -0.332 1.00 0.00 H new ATOM 532 N GLY A 37 9.042 9.912 6.880 1.00 0.00 N ATOM 533 CA GLY A 37 9.567 11.027 7.646 1.00 0.00 C ATOM 534 C GLY A 37 10.224 12.075 6.769 1.00 0.00 C ATOM 535 O GLY A 37 9.873 12.223 5.600 1.00 0.00 O ATOM 0 H GLY A 37 9.425 9.001 7.131 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.758 11.487 8.213 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.293 10.657 8.370 1.00 0.00 H new ATOM 539 N GLU A 38 11.181 12.804 7.337 1.00 0.00 N ATOM 540 CA GLU A 38 11.886 13.845 6.598 1.00 0.00 C ATOM 541 C GLU A 38 13.234 13.336 6.096 1.00 0.00 C ATOM 542 O GLU A 38 14.054 12.844 6.871 1.00 0.00 O ATOM 543 CB GLU A 38 12.091 15.078 7.481 1.00 0.00 C ATOM 544 CG GLU A 38 10.841 15.928 7.638 1.00 0.00 C ATOM 545 CD GLU A 38 10.332 16.467 6.315 1.00 0.00 C ATOM 546 OE1 GLU A 38 10.828 17.526 5.877 1.00 0.00 O ATOM 547 OE2 GLU A 38 9.439 15.830 5.719 1.00 0.00 O ATOM 0 H GLU A 38 11.485 12.693 8.304 1.00 0.00 H new ATOM 0 HA GLU A 38 11.277 14.121 5.737 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.428 14.757 8.467 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.886 15.691 7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.058 15.333 8.109 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.054 16.761 8.308 1.00 0.00 H new ATOM 554 N LYS A 39 13.457 13.459 4.791 1.00 0.00 N ATOM 555 CA LYS A 39 14.705 13.013 4.183 1.00 0.00 C ATOM 556 C LYS A 39 15.907 13.592 4.921 1.00 0.00 C ATOM 557 O LYS A 39 15.888 14.729 5.394 1.00 0.00 O ATOM 558 CB LYS A 39 14.752 13.424 2.709 1.00 0.00 C ATOM 559 CG LYS A 39 15.073 14.893 2.497 1.00 0.00 C ATOM 560 CD LYS A 39 13.845 15.766 2.694 1.00 0.00 C ATOM 561 CE LYS A 39 14.077 17.179 2.181 1.00 0.00 C ATOM 562 NZ LYS A 39 14.794 18.021 3.179 1.00 0.00 N ATOM 0 H LYS A 39 12.789 13.864 4.135 1.00 0.00 H new ATOM 0 HA LYS A 39 14.747 11.926 4.253 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.500 12.820 2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.790 13.201 2.247 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.854 15.200 3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 39 15.467 15.039 1.491 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.996 15.324 2.173 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.587 15.800 3.753 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.654 17.140 1.257 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.119 17.639 1.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.933 18.976 2.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 14.231 18.080 4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.719 17.596 3.391 1.00 0.00 H new ATOM 576 N PRO A 40 16.980 12.793 5.023 1.00 0.00 N ATOM 577 CA PRO A 40 18.213 13.206 5.701 1.00 0.00 C ATOM 578 C PRO A 40 18.966 14.284 4.929 1.00 0.00 C ATOM 579 O PRO A 40 19.450 15.255 5.512 1.00 0.00 O ATOM 580 CB PRO A 40 19.035 11.916 5.759 1.00 0.00 C ATOM 581 CG PRO A 40 18.534 11.097 4.620 1.00 0.00 C ATOM 582 CD PRO A 40 17.073 11.426 4.484 1.00 0.00 C ATOM 0 HA PRO A 40 18.013 13.644 6.679 1.00 0.00 H new ATOM 0 HB2 PRO A 40 20.101 12.121 5.661 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.896 11.400 6.709 1.00 0.00 H new ATOM 0 HG2 PRO A 40 19.074 11.332 3.703 1.00 0.00 H new ATOM 0 HG3 PRO A 40 18.678 10.034 4.811 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.746 11.380 3.445 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.450 10.729 5.045 1.00 0.00 H new ATOM 590 N SER A 41 19.062 14.107 3.616 1.00 0.00 N ATOM 591 CA SER A 41 19.759 15.064 2.764 1.00 0.00 C ATOM 592 C SER A 41 18.777 15.808 1.865 1.00 0.00 C ATOM 593 O SER A 41 17.818 15.227 1.360 1.00 0.00 O ATOM 594 CB SER A 41 20.808 14.348 1.911 1.00 0.00 C ATOM 595 OG SER A 41 21.600 15.277 1.191 1.00 0.00 O ATOM 0 H SER A 41 18.666 13.310 3.118 1.00 0.00 H new ATOM 0 HA SER A 41 20.257 15.790 3.407 1.00 0.00 H new ATOM 0 HB2 SER A 41 21.447 13.739 2.550 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.314 13.670 1.215 1.00 0.00 H new ATOM 0 HG SER A 41 22.264 14.795 0.655 1.00 0.00 H new ATOM 601 N GLY A 42 19.025 17.100 1.670 1.00 0.00 N ATOM 602 CA GLY A 42 18.154 17.904 0.832 1.00 0.00 C ATOM 603 C GLY A 42 18.324 19.390 1.077 1.00 0.00 C ATOM 604 O GLY A 42 17.589 20.001 1.852 1.00 0.00 O ATOM 0 H GLY A 42 19.813 17.604 2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.360 17.686 -0.216 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.117 17.625 1.018 1.00 0.00 H new ATOM 608 N PRO A 43 19.316 19.994 0.406 1.00 0.00 N ATOM 609 CA PRO A 43 19.604 21.425 0.540 1.00 0.00 C ATOM 610 C PRO A 43 18.520 22.296 -0.084 1.00 0.00 C ATOM 611 O PRO A 43 17.702 21.818 -0.871 1.00 0.00 O ATOM 612 CB PRO A 43 20.925 21.593 -0.215 1.00 0.00 C ATOM 613 CG PRO A 43 20.944 20.473 -1.198 1.00 0.00 C ATOM 614 CD PRO A 43 20.232 19.328 -0.534 1.00 0.00 C ATOM 0 HA PRO A 43 19.651 21.735 1.584 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.975 22.560 -0.715 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.778 21.540 0.462 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.445 20.758 -2.124 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.967 20.199 -1.458 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.691 18.718 -1.257 1.00 0.00 H new ATOM 0 HD3 PRO A 43 20.928 18.668 -0.017 1.00 0.00 H new ATOM 622 N SER A 44 18.518 23.577 0.271 1.00 0.00 N ATOM 623 CA SER A 44 17.531 24.514 -0.253 1.00 0.00 C ATOM 624 C SER A 44 18.123 25.354 -1.380 1.00 0.00 C ATOM 625 O SER A 44 17.503 25.532 -2.428 1.00 0.00 O ATOM 626 CB SER A 44 17.020 25.427 0.864 1.00 0.00 C ATOM 627 OG SER A 44 15.887 24.865 1.503 1.00 0.00 O ATOM 0 H SER A 44 19.189 23.990 0.919 1.00 0.00 H new ATOM 0 HA SER A 44 16.697 23.938 -0.653 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.811 25.589 1.596 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.762 26.402 0.452 1.00 0.00 H new ATOM 0 HG SER A 44 15.581 25.466 2.214 1.00 0.00 H new ATOM 633 N SER A 45 19.329 25.867 -1.157 1.00 0.00 N ATOM 634 CA SER A 45 20.005 26.692 -2.151 1.00 0.00 C ATOM 635 C SER A 45 19.138 27.882 -2.551 1.00 0.00 C ATOM 636 O SER A 45 19.050 28.233 -3.727 1.00 0.00 O ATOM 637 CB SER A 45 20.348 25.858 -3.387 1.00 0.00 C ATOM 638 OG SER A 45 21.017 24.662 -3.026 1.00 0.00 O ATOM 0 H SER A 45 19.858 25.726 -0.296 1.00 0.00 H new ATOM 0 HA SER A 45 20.927 27.070 -1.708 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.435 25.617 -3.932 1.00 0.00 H new ATOM 0 HB3 SER A 45 20.977 26.441 -4.060 1.00 0.00 H new ATOM 0 HG SER A 45 21.224 24.146 -3.833 1.00 0.00 H new ATOM 644 N GLY A 46 18.498 28.498 -1.562 1.00 0.00 N ATOM 645 CA GLY A 46 17.645 29.642 -1.829 1.00 0.00 C ATOM 646 C GLY A 46 17.885 30.783 -0.861 1.00 0.00 C ATOM 647 O GLY A 46 17.465 31.905 -1.141 1.00 0.00 O ATOM 0 H GLY A 46 18.555 28.226 -0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.819 29.991 -2.847 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.601 29.334 -1.771 1.00 0.00 H new TER 651 GLY A 46 HETATM 652 ZN ZN A 201 3.882 1.005 9.052 1.00 0.00 ZN