USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 201 hydrogens (2 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 SER N :NH3+ -146:sc= 0.121 (180deg=0) USER MOD Single : A 1 SER OG : rot 56:sc= 0.216 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.0485 F(o=-1.9!,f=-0.048) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.208) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.423 F(o=-1.6!,f=-0.42) USER MOD Single : A 23 HIS : no HD1:sc= -0.391 K(o=-0.39,f=-1.3) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.341 10.737 -0.166 1.00 0.00 N ATOM 2 CA SER A 1 1.239 10.013 -1.058 1.00 0.00 C ATOM 3 C SER A 1 1.876 8.831 -0.335 1.00 0.00 C ATOM 4 O SER A 1 3.060 8.861 0.000 1.00 0.00 O ATOM 5 CB SER A 1 2.333 10.949 -1.571 1.00 0.00 C ATOM 6 OG SER A 1 2.891 11.663 -0.475 1.00 0.00 O ATOM 0 H1 SER A 1 -0.463 11.110 -0.710 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.009 10.093 0.572 1.00 0.00 H new ATOM 0 H3 SER A 1 0.854 11.525 0.278 1.00 0.00 H new ATOM 0 HA SER A 1 0.658 9.638 -1.900 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.109 10.377 -2.080 1.00 0.00 H new ATOM 0 HB3 SER A 1 1.920 11.645 -2.301 1.00 0.00 H new ATOM 0 HG SER A 1 3.223 11.028 0.194 1.00 0.00 H new ATOM 12 N CYS A 2 1.083 7.792 -0.096 1.00 0.00 N ATOM 13 CA CYS A 2 1.580 6.605 0.589 1.00 0.00 C ATOM 14 C CYS A 2 0.692 5.401 0.287 1.00 0.00 C ATOM 15 O CYS A 2 1.181 4.286 0.110 1.00 0.00 O ATOM 16 CB CYS A 2 1.616 6.850 2.099 1.00 0.00 C ATOM 17 SG CYS A 2 2.228 5.367 2.936 1.00 0.00 S ATOM 0 H CYS A 2 0.100 7.748 -0.364 1.00 0.00 H new ATOM 0 HA CYS A 2 2.588 6.397 0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.260 7.700 2.325 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.619 7.100 2.462 1.00 0.00 H new ATOM 22 N LYS A 3 -0.614 5.636 0.231 1.00 0.00 N ATOM 23 CA LYS A 3 -1.562 4.562 -0.051 1.00 0.00 C ATOM 24 C LYS A 3 -1.328 3.993 -1.446 1.00 0.00 C ATOM 25 O LYS A 3 -0.331 3.313 -1.692 1.00 0.00 O ATOM 26 CB LYS A 3 -2.994 5.090 0.051 1.00 0.00 C ATOM 27 CG LYS A 3 -3.113 6.396 -0.735 1.00 0.00 C ATOM 28 CD LYS A 3 -3.201 7.573 0.240 1.00 0.00 C ATOM 29 CE LYS A 3 -4.540 7.535 0.982 1.00 0.00 C ATOM 30 NZ LYS A 3 -5.328 8.754 0.644 1.00 0.00 N ATOM 0 H LYS A 3 -1.039 6.552 0.376 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.413 3.770 0.683 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.694 4.352 -0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.258 5.256 1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.251 6.517 -1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -3.997 6.370 -1.371 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.378 7.528 0.954 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.102 8.514 -0.302 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.097 6.640 0.704 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.371 7.484 2.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.238 8.730 1.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.797 9.601 0.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.500 8.783 -0.381 1.00 0.00 H new ATOM 44 N LYS A 4 -2.253 4.277 -2.358 1.00 0.00 N ATOM 45 CA LYS A 4 -2.135 3.787 -3.725 1.00 0.00 C ATOM 46 C LYS A 4 -0.856 4.309 -4.371 1.00 0.00 C ATOM 47 O LYS A 4 -0.359 3.733 -5.338 1.00 0.00 O ATOM 48 CB LYS A 4 -3.344 4.236 -4.548 1.00 0.00 C ATOM 49 CG LYS A 4 -4.207 3.021 -4.896 1.00 0.00 C ATOM 50 CD LYS A 4 -5.398 3.467 -5.746 1.00 0.00 C ATOM 51 CE LYS A 4 -6.174 2.238 -6.222 1.00 0.00 C ATOM 52 NZ LYS A 4 -7.525 2.655 -6.692 1.00 0.00 N ATOM 0 H LYS A 4 -3.085 4.839 -2.177 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.099 2.698 -3.699 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.930 4.962 -3.985 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.012 4.732 -5.460 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.615 2.285 -5.439 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.558 2.538 -3.984 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.050 4.119 -5.164 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.051 4.045 -6.602 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.633 1.743 -7.029 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.266 1.516 -5.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.053 1.820 -7.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.040 3.109 -5.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.426 3.328 -7.478 1.00 0.00 H new ATOM 66 N GLU A 5 -0.328 5.401 -3.830 1.00 0.00 N ATOM 67 CA GLU A 5 0.895 5.989 -4.365 1.00 0.00 C ATOM 68 C GLU A 5 2.050 4.998 -4.279 1.00 0.00 C ATOM 69 O GLU A 5 3.061 5.148 -4.964 1.00 0.00 O ATOM 70 CB GLU A 5 1.251 7.253 -3.580 1.00 0.00 C ATOM 71 CG GLU A 5 2.087 8.184 -4.462 1.00 0.00 C ATOM 72 CD GLU A 5 1.181 8.997 -5.383 1.00 0.00 C ATOM 73 OE1 GLU A 5 -0.013 8.746 -5.381 1.00 0.00 O ATOM 74 OE2 GLU A 5 1.696 9.858 -6.077 1.00 0.00 O ATOM 0 H GLU A 5 -0.723 5.894 -3.029 1.00 0.00 H new ATOM 0 HA GLU A 5 0.725 6.243 -5.411 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.342 7.761 -3.256 1.00 0.00 H new ATOM 0 HB3 GLU A 5 1.807 6.990 -2.680 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.678 8.854 -3.837 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.790 7.599 -5.056 1.00 0.00 H new ATOM 81 N CYS A 6 1.894 3.988 -3.431 1.00 0.00 N ATOM 82 CA CYS A 6 2.933 2.980 -3.262 1.00 0.00 C ATOM 83 C CYS A 6 2.911 1.985 -4.421 1.00 0.00 C ATOM 84 O CYS A 6 3.880 1.261 -4.649 1.00 0.00 O ATOM 85 CB CYS A 6 2.727 2.235 -1.942 1.00 0.00 C ATOM 86 SG CYS A 6 3.658 0.682 -1.969 1.00 0.00 S ATOM 0 H CYS A 6 1.065 3.846 -2.854 1.00 0.00 H new ATOM 0 HA CYS A 6 3.901 3.482 -3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.057 2.854 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.667 2.033 -1.789 1.00 0.00 H new ATOM 91 N SER A 7 1.798 1.958 -5.150 1.00 0.00 N ATOM 92 CA SER A 7 1.661 1.050 -6.283 1.00 0.00 C ATOM 93 C SER A 7 2.810 1.243 -7.266 1.00 0.00 C ATOM 94 O SER A 7 2.952 2.308 -7.867 1.00 0.00 O ATOM 95 CB SER A 7 0.331 1.303 -6.994 1.00 0.00 C ATOM 96 OG SER A 7 0.170 0.355 -8.040 1.00 0.00 O ATOM 0 H SER A 7 0.985 2.549 -4.978 1.00 0.00 H new ATOM 0 HA SER A 7 1.686 0.026 -5.910 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.494 1.224 -6.286 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.308 2.315 -7.398 1.00 0.00 H new ATOM 0 HG SER A 7 -0.682 0.513 -8.497 1.00 0.00 H new ATOM 102 N GLY A 8 3.627 0.206 -7.427 1.00 0.00 N ATOM 103 CA GLY A 8 4.759 0.275 -8.343 1.00 0.00 C ATOM 104 C GLY A 8 4.467 -0.500 -9.624 1.00 0.00 C ATOM 105 O GLY A 8 3.511 -0.197 -10.339 1.00 0.00 O ATOM 0 H GLY A 8 3.527 -0.684 -6.939 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.975 1.316 -8.584 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.648 -0.132 -7.861 1.00 0.00 H new ATOM 109 N SER A 9 5.297 -1.502 -9.903 1.00 0.00 N ATOM 110 CA SER A 9 5.126 -2.322 -11.098 1.00 0.00 C ATOM 111 C SER A 9 4.931 -3.787 -10.721 1.00 0.00 C ATOM 112 O SER A 9 5.824 -4.418 -10.155 1.00 0.00 O ATOM 113 CB SER A 9 6.350 -2.187 -12.003 1.00 0.00 C ATOM 114 OG SER A 9 6.048 -2.721 -13.285 1.00 0.00 O ATOM 0 H SER A 9 6.092 -1.765 -9.320 1.00 0.00 H new ATOM 0 HA SER A 9 4.240 -1.974 -11.629 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.637 -1.139 -12.091 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.199 -2.715 -11.567 1.00 0.00 H new ATOM 0 HG SER A 9 6.831 -2.634 -13.868 1.00 0.00 H new ATOM 120 N ARG A 10 3.757 -4.323 -11.040 1.00 0.00 N ATOM 121 CA ARG A 10 3.452 -5.715 -10.732 1.00 0.00 C ATOM 122 C ARG A 10 3.608 -5.980 -9.239 1.00 0.00 C ATOM 123 O ARG A 10 3.777 -7.122 -8.815 1.00 0.00 O ATOM 124 CB ARG A 10 4.387 -6.637 -11.517 1.00 0.00 C ATOM 125 CG ARG A 10 4.458 -6.171 -12.973 1.00 0.00 C ATOM 126 CD ARG A 10 4.576 -7.388 -13.893 1.00 0.00 C ATOM 127 NE ARG A 10 5.437 -8.397 -13.287 1.00 0.00 N ATOM 128 CZ ARG A 10 6.761 -8.323 -13.391 1.00 0.00 C ATOM 129 NH1 ARG A 10 7.310 -7.336 -14.044 1.00 0.00 N ATOM 130 NH2 ARG A 10 7.510 -9.238 -12.841 1.00 0.00 N ATOM 0 H ARG A 10 3.005 -3.818 -11.509 1.00 0.00 H new ATOM 0 HA ARG A 10 2.419 -5.915 -11.018 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.382 -6.628 -11.072 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.026 -7.664 -11.470 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.567 -5.596 -13.226 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.314 -5.511 -13.113 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.588 -7.808 -14.081 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.982 -7.085 -14.858 1.00 0.00 H new ATOM 0 HE ARG A 10 5.017 -9.173 -12.775 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.724 -6.621 -14.475 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.325 -7.279 -14.124 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.080 -10.010 -12.331 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.525 -9.182 -12.921 1.00 0.00 H new ATOM 144 N ARG A 11 3.551 -4.914 -8.446 1.00 0.00 N ATOM 145 CA ARG A 11 3.687 -5.044 -7.000 1.00 0.00 C ATOM 146 C ARG A 11 2.933 -3.925 -6.288 1.00 0.00 C ATOM 147 O ARG A 11 2.865 -2.798 -6.778 1.00 0.00 O ATOM 148 CB ARG A 11 5.162 -4.990 -6.606 1.00 0.00 C ATOM 149 CG ARG A 11 5.336 -5.544 -5.187 1.00 0.00 C ATOM 150 CD ARG A 11 5.414 -7.076 -5.214 1.00 0.00 C ATOM 151 NE ARG A 11 6.796 -7.510 -5.047 1.00 0.00 N ATOM 152 CZ ARG A 11 7.101 -8.797 -4.938 1.00 0.00 C ATOM 153 NH1 ARG A 11 6.157 -9.696 -4.983 1.00 0.00 N ATOM 154 NH2 ARG A 11 8.345 -9.161 -4.783 1.00 0.00 N ATOM 0 H ARG A 11 3.413 -3.959 -8.777 1.00 0.00 H new ATOM 0 HA ARG A 11 3.264 -6.003 -6.701 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.758 -5.571 -7.310 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.524 -3.963 -6.653 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.242 -5.136 -4.739 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.501 -5.227 -4.562 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.795 -7.494 -4.420 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.018 -7.452 -6.158 1.00 0.00 H new ATOM 0 HE ARG A 11 7.540 -6.813 -5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.185 -9.410 -5.102 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.391 -10.685 -4.899 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.082 -8.456 -4.746 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.580 -10.150 -4.699 1.00 0.00 H new ATOM 168 N THR A 12 2.370 -4.245 -5.128 1.00 0.00 N ATOM 169 CA THR A 12 1.626 -3.260 -4.356 1.00 0.00 C ATOM 170 C THR A 12 1.859 -3.463 -2.861 1.00 0.00 C ATOM 171 O THR A 12 1.852 -2.506 -2.086 1.00 0.00 O ATOM 172 CB THR A 12 0.132 -3.375 -4.662 1.00 0.00 C ATOM 173 OG1 THR A 12 -0.107 -2.974 -6.004 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.657 -2.476 -3.710 1.00 0.00 C ATOM 0 H THR A 12 2.415 -5.172 -4.705 1.00 0.00 H new ATOM 0 HA THR A 12 1.978 -2.267 -4.635 1.00 0.00 H new ATOM 0 HB THR A 12 -0.188 -4.409 -4.529 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.064 -3.049 -6.202 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.721 -2.559 -3.929 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.473 -2.786 -2.681 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.340 -1.441 -3.840 1.00 0.00 H new ATOM 182 N LYS A 13 2.064 -4.717 -2.466 1.00 0.00 N ATOM 183 CA LYS A 13 2.297 -5.036 -1.061 1.00 0.00 C ATOM 184 C LYS A 13 3.601 -4.411 -0.578 1.00 0.00 C ATOM 185 O LYS A 13 3.986 -4.570 0.581 1.00 0.00 O ATOM 186 CB LYS A 13 2.356 -6.553 -0.871 1.00 0.00 C ATOM 187 CG LYS A 13 0.964 -7.151 -1.092 1.00 0.00 C ATOM 188 CD LYS A 13 0.983 -8.637 -0.729 1.00 0.00 C ATOM 189 CE LYS A 13 -0.410 -9.233 -0.945 1.00 0.00 C ATOM 190 NZ LYS A 13 -1.248 -8.985 0.262 1.00 0.00 N ATOM 0 H LYS A 13 2.074 -5.522 -3.093 1.00 0.00 H new ATOM 0 HA LYS A 13 1.473 -4.629 -0.475 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.067 -6.990 -1.572 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.710 -6.791 0.132 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.230 -6.626 -0.481 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.663 -7.024 -2.132 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.714 -9.163 -1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.288 -8.765 0.310 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.876 -8.786 -1.823 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.334 -10.304 -1.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.195 -9.390 0.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.805 -9.431 1.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.330 -7.961 0.423 1.00 0.00 H new ATOM 204 N LYS A 14 4.276 -3.704 -1.475 1.00 0.00 N ATOM 205 CA LYS A 14 5.539 -3.060 -1.132 1.00 0.00 C ATOM 206 C LYS A 14 5.377 -2.180 0.102 1.00 0.00 C ATOM 207 O LYS A 14 6.114 -2.321 1.078 1.00 0.00 O ATOM 208 CB LYS A 14 6.025 -2.205 -2.303 1.00 0.00 C ATOM 209 CG LYS A 14 7.515 -1.897 -2.132 1.00 0.00 C ATOM 210 CD LYS A 14 8.329 -2.793 -3.067 1.00 0.00 C ATOM 211 CE LYS A 14 9.821 -2.508 -2.882 1.00 0.00 C ATOM 212 NZ LYS A 14 10.613 -3.678 -3.358 1.00 0.00 N ATOM 0 H LYS A 14 3.974 -3.562 -2.439 1.00 0.00 H new ATOM 0 HA LYS A 14 6.272 -3.838 -0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.858 -2.730 -3.243 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.455 -1.277 -2.350 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.709 -0.848 -2.356 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.816 -2.063 -1.098 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.120 -3.842 -2.855 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.040 -2.613 -4.102 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.103 -1.614 -3.438 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.037 -2.312 -1.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.627 -3.485 -3.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.351 -4.521 -2.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.414 -3.845 -4.365 1.00 0.00 H new ATOM 226 N CYS A 15 4.409 -1.270 0.049 1.00 0.00 N ATOM 227 CA CYS A 15 4.162 -0.367 1.168 1.00 0.00 C ATOM 228 C CYS A 15 2.670 -0.267 1.461 1.00 0.00 C ATOM 229 O CYS A 15 2.265 0.295 2.478 1.00 0.00 O ATOM 230 CB CYS A 15 4.710 1.024 0.852 1.00 0.00 C ATOM 231 SG CYS A 15 5.302 1.066 -0.859 1.00 0.00 S ATOM 0 H CYS A 15 3.788 -1.139 -0.749 1.00 0.00 H new ATOM 0 HA CYS A 15 4.669 -0.768 2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.933 1.774 0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.523 1.270 1.535 1.00 0.00 H new ATOM 236 N MET A 16 1.858 -0.813 0.564 1.00 0.00 N ATOM 237 CA MET A 16 0.410 -0.776 0.739 1.00 0.00 C ATOM 238 C MET A 16 0.024 -1.170 2.159 1.00 0.00 C ATOM 239 O MET A 16 -0.734 -0.463 2.823 1.00 0.00 O ATOM 240 CB MET A 16 -0.262 -1.729 -0.257 1.00 0.00 C ATOM 241 CG MET A 16 -1.686 -2.055 0.207 1.00 0.00 C ATOM 242 SD MET A 16 -2.506 -0.545 0.774 1.00 0.00 S ATOM 243 CE MET A 16 -3.759 -0.471 -0.530 1.00 0.00 C ATOM 0 H MET A 16 2.173 -1.283 -0.285 1.00 0.00 H new ATOM 0 HA MET A 16 0.071 0.244 0.556 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.289 -1.274 -1.247 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.320 -2.647 -0.344 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.251 -2.502 -0.611 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.657 -2.789 1.013 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.393 0.403 -0.377 1.00 0.00 H new ATOM 0 HE2 MET A 16 -3.270 -0.398 -1.501 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.371 -1.373 -0.499 1.00 0.00 H new ATOM 253 N GLN A 17 0.540 -2.304 2.622 1.00 0.00 N ATOM 254 CA GLN A 17 0.224 -2.781 3.960 1.00 0.00 C ATOM 255 C GLN A 17 0.976 -1.971 5.005 1.00 0.00 C ATOM 256 O GLN A 17 0.412 -1.582 6.027 1.00 0.00 O ATOM 257 CB GLN A 17 0.593 -4.261 4.080 1.00 0.00 C ATOM 258 CG GLN A 17 -0.240 -4.908 5.187 1.00 0.00 C ATOM 259 CD GLN A 17 -1.630 -5.253 4.663 1.00 0.00 C ATOM 260 OE1 GLN A 17 -1.983 -4.871 3.465 1.00 0.00 O flip ATOM 261 NE2 GLN A 17 -2.418 -5.886 5.365 1.00 0.00 N flip ATOM 0 H GLN A 17 1.174 -2.904 2.094 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.845 -2.661 4.133 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.414 -4.769 3.132 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.655 -4.365 4.302 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.256 -5.810 5.546 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.321 -4.229 6.036 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.142 -6.184 6.301 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -3.347 -6.113 5.011 1.00 0.00 H new ATOM 270 N LYS A 18 2.251 -1.721 4.733 1.00 0.00 N ATOM 271 CA LYS A 18 3.083 -0.954 5.650 1.00 0.00 C ATOM 272 C LYS A 18 2.548 0.464 5.803 1.00 0.00 C ATOM 273 O LYS A 18 2.992 1.215 6.673 1.00 0.00 O ATOM 274 CB LYS A 18 4.526 -0.908 5.136 1.00 0.00 C ATOM 275 CG LYS A 18 4.913 -2.263 4.534 1.00 0.00 C ATOM 276 CD LYS A 18 4.592 -3.377 5.531 1.00 0.00 C ATOM 277 CE LYS A 18 5.518 -4.568 5.284 1.00 0.00 C ATOM 278 NZ LYS A 18 5.337 -5.053 3.888 1.00 0.00 N ATOM 0 H LYS A 18 2.729 -2.037 3.889 1.00 0.00 H new ATOM 0 HA LYS A 18 3.061 -1.443 6.624 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.628 -0.125 4.385 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.203 -0.657 5.952 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.371 -2.427 3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.975 -2.274 4.290 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.715 -3.013 6.551 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.552 -3.684 5.426 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.555 -4.276 5.448 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.296 -5.368 5.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.746 -6.005 3.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.323 -5.088 3.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.816 -4.405 3.231 1.00 0.00 H new ATOM 292 N CYS A 19 1.590 0.825 4.957 1.00 0.00 N ATOM 293 CA CYS A 19 1.001 2.156 5.009 1.00 0.00 C ATOM 294 C CYS A 19 -0.385 2.104 5.641 1.00 0.00 C ATOM 295 O CYS A 19 -0.713 2.912 6.510 1.00 0.00 O ATOM 296 CB CYS A 19 0.898 2.734 3.598 1.00 0.00 C ATOM 297 SG CYS A 19 0.565 4.508 3.697 1.00 0.00 S ATOM 0 H CYS A 19 1.207 0.219 4.232 1.00 0.00 H new ATOM 0 HA CYS A 19 1.642 2.794 5.618 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.825 2.557 3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.102 2.234 3.046 1.00 0.00 H new ATOM 302 N ASN A 20 -1.197 1.151 5.200 1.00 0.00 N ATOM 303 CA ASN A 20 -2.547 1.006 5.734 1.00 0.00 C ATOM 304 C ASN A 20 -2.512 0.913 7.255 1.00 0.00 C ATOM 305 O ASN A 20 -3.447 1.339 7.934 1.00 0.00 O ATOM 306 CB ASN A 20 -3.206 -0.248 5.156 1.00 0.00 C ATOM 307 CG ASN A 20 -4.707 -0.217 5.420 1.00 0.00 C ATOM 308 OD1 ASN A 20 -5.223 0.774 6.095 1.00 0.00 O flip ATOM 309 ND2 ASN A 20 -5.433 -1.120 4.999 1.00 0.00 N flip ATOM 0 H ASN A 20 -0.948 0.472 4.480 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.128 1.883 5.449 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -3.018 -0.306 4.084 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.768 -1.139 5.605 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.030 -1.894 4.472 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -6.437 -1.093 5.178 1.00 0.00 H new ATOM 316 N ARG A 21 -1.430 0.355 7.785 1.00 0.00 N ATOM 317 CA ARG A 21 -1.287 0.214 9.227 1.00 0.00 C ATOM 318 C ARG A 21 -1.460 1.564 9.916 1.00 0.00 C ATOM 319 O ARG A 21 -1.800 1.631 11.097 1.00 0.00 O ATOM 320 CB ARG A 21 0.089 -0.361 9.559 1.00 0.00 C ATOM 321 CG ARG A 21 0.118 -1.854 9.220 1.00 0.00 C ATOM 322 CD ARG A 21 0.006 -2.676 10.506 1.00 0.00 C ATOM 323 NE ARG A 21 -1.053 -2.144 11.356 1.00 0.00 N ATOM 324 CZ ARG A 21 -1.061 -2.370 12.665 1.00 0.00 C ATOM 325 NH1 ARG A 21 -0.112 -3.079 13.211 1.00 0.00 N ATOM 326 NH2 ARG A 21 -2.018 -1.881 13.405 1.00 0.00 N ATOM 0 H ARG A 21 -0.645 -0.004 7.242 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.060 -0.465 9.588 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.860 0.165 8.995 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.310 -0.214 10.616 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.703 -2.100 8.547 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.043 -2.101 8.698 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.202 -3.718 10.263 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.955 -2.657 11.041 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.800 -1.589 10.938 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.637 -3.460 12.633 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.119 -3.252 14.216 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.759 -1.326 12.978 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.025 -2.054 14.410 1.00 0.00 H new ATOM 340 N GLU A 22 -1.223 2.636 9.169 1.00 0.00 N ATOM 341 CA GLU A 22 -1.357 3.981 9.714 1.00 0.00 C ATOM 342 C GLU A 22 -2.773 4.507 9.510 1.00 0.00 C ATOM 343 O GLU A 22 -3.460 4.859 10.468 1.00 0.00 O ATOM 344 CB GLU A 22 -0.355 4.917 9.034 1.00 0.00 C ATOM 345 CG GLU A 22 0.628 5.456 10.075 1.00 0.00 C ATOM 346 CD GLU A 22 1.622 6.403 9.412 1.00 0.00 C ATOM 347 OE1 GLU A 22 1.179 7.316 8.734 1.00 0.00 O ATOM 348 OE2 GLU A 22 2.812 6.203 9.592 1.00 0.00 O ATOM 0 H GLU A 22 -0.939 2.601 8.190 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.152 3.943 10.784 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.184 4.383 8.251 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.880 5.742 8.553 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.086 5.978 10.863 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.160 4.630 10.547 1.00 0.00 H new ATOM 355 N HIS A 23 -3.201 4.557 8.253 1.00 0.00 N ATOM 356 CA HIS A 23 -4.539 5.042 7.930 1.00 0.00 C ATOM 357 C HIS A 23 -5.599 4.165 8.586 1.00 0.00 C ATOM 358 O HIS A 23 -6.774 4.529 8.640 1.00 0.00 O ATOM 359 CB HIS A 23 -4.743 5.048 6.413 1.00 0.00 C ATOM 360 CG HIS A 23 -5.965 5.857 6.074 1.00 0.00 C ATOM 361 ND1 HIS A 23 -7.233 5.298 6.028 1.00 0.00 N ATOM 362 CD2 HIS A 23 -6.129 7.184 5.762 1.00 0.00 C ATOM 363 CE1 HIS A 23 -8.096 6.278 5.700 1.00 0.00 C ATOM 364 NE2 HIS A 23 -7.475 7.447 5.527 1.00 0.00 N ATOM 0 H HIS A 23 -2.646 4.270 7.447 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.638 6.058 8.312 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.867 5.469 5.919 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -4.856 4.028 6.047 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.334 7.913 5.707 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.161 6.136 5.590 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.897 8.341 5.276 1.00 0.00 H new ATOM 373 N GLY A 24 -5.178 3.007 9.084 1.00 0.00 N ATOM 374 CA GLY A 24 -6.100 2.086 9.736 1.00 0.00 C ATOM 375 C GLY A 24 -6.281 2.449 11.206 1.00 0.00 C ATOM 376 O GLY A 24 -7.116 1.869 11.901 1.00 0.00 O ATOM 0 H GLY A 24 -4.210 2.686 9.049 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.065 2.111 9.229 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.723 1.067 9.652 1.00 0.00 H new ATOM 380 N HIS A 25 -5.492 3.411 11.673 1.00 0.00 N ATOM 381 CA HIS A 25 -5.573 3.845 13.062 1.00 0.00 C ATOM 382 C HIS A 25 -6.676 4.883 13.237 1.00 0.00 C ATOM 383 O HIS A 25 -7.289 4.972 14.300 1.00 0.00 O ATOM 384 CB HIS A 25 -4.234 4.441 13.503 1.00 0.00 C ATOM 385 CG HIS A 25 -3.909 3.973 14.895 1.00 0.00 C ATOM 386 ND1 HIS A 25 -4.251 4.707 16.020 1.00 0.00 N ATOM 387 CD2 HIS A 25 -3.274 2.848 15.360 1.00 0.00 C ATOM 388 CE1 HIS A 25 -3.824 4.021 17.097 1.00 0.00 C ATOM 389 NE2 HIS A 25 -3.222 2.880 16.750 1.00 0.00 N ATOM 0 H HIS A 25 -4.794 3.902 11.114 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.805 2.978 13.680 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -3.445 4.140 12.814 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -4.282 5.530 13.476 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -2.875 2.058 14.741 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.952 4.353 18.117 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -2.812 2.182 17.371 1.00 0.00 H new HETATM 398 N NH2 A 26 -6.966 5.683 12.246 1.00 0.00 N TER 401 NH2 A 26