USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=11 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+ -150:sc= 0.176 (180deg=0.00725) USER MOD Single : A 1 SER OG : rot 55:sc= 0.158 USER MOD Single : A 3 LYS NZ :NH3+ 156:sc= -0.0118 (180deg=-0.143) USER MOD Single : A 4 LYS NZ :NH3+ 156:sc= -0.135 (180deg=-0.717) USER MOD Single : A 7 SER OG : rot 45:sc= 0.42 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -28:sc= 0.468 USER MOD Single : A 13 LYS NZ :NH3+ -141:sc= -1.49 (180deg=-3.54!) 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 : amide:sc= -0.461 X(o=-0.46,f=-0.15) USER MOD Single : A 18 LYS NZ :NH3+ 159:sc= -0.194 (180deg=-0.887) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.496 F(o=-2.3,f=-0.5) USER MOD Single : A 23 HIS : no HD1:sc= -0.542 K(o=-0.54,f=-1.4) USER MOD Single : A 25 HIS : no HE2:sc= -2.23! C(o=-2.2!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.012 9.971 0.524 1.00 0.00 N ATOM 2 CA SER A 1 0.973 8.976 0.115 1.00 0.00 C ATOM 3 C SER A 1 0.611 7.604 0.677 1.00 0.00 C ATOM 4 O SER A 1 1.219 7.138 1.640 1.00 0.00 O ATOM 5 CB SER A 1 2.362 9.382 0.607 1.00 0.00 C ATOM 6 OG SER A 1 2.269 9.839 1.950 1.00 0.00 O ATOM 0 H1 SER A 1 -0.081 10.711 -0.204 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.939 9.514 0.642 1.00 0.00 H new ATOM 0 H3 SER A 1 0.280 10.399 1.426 1.00 0.00 H new ATOM 0 HA SER A 1 0.977 8.921 -0.974 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.044 8.534 0.546 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.771 10.167 -0.029 1.00 0.00 H new ATOM 0 HG SER A 1 1.848 9.148 2.502 1.00 0.00 H new ATOM 12 N CYS A 2 -0.384 6.963 0.069 1.00 0.00 N ATOM 13 CA CYS A 2 -0.817 5.644 0.519 1.00 0.00 C ATOM 14 C CYS A 2 -1.492 4.885 -0.617 1.00 0.00 C ATOM 15 O CYS A 2 -1.617 3.660 -0.572 1.00 0.00 O ATOM 16 CB CYS A 2 -1.790 5.786 1.690 1.00 0.00 C ATOM 17 SG CYS A 2 -1.997 4.181 2.499 1.00 0.00 S ATOM 0 H CYS A 2 -0.901 7.332 -0.729 1.00 0.00 H new ATOM 0 HA CYS A 2 0.061 5.085 0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.413 6.519 2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.753 6.153 1.334 1.00 0.00 H new ATOM 22 N LYS A 3 -1.919 5.617 -1.642 1.00 0.00 N ATOM 23 CA LYS A 3 -2.574 5.001 -2.789 1.00 0.00 C ATOM 24 C LYS A 3 -1.562 4.729 -3.898 1.00 0.00 C ATOM 25 O LYS A 3 -1.205 3.579 -4.159 1.00 0.00 O ATOM 26 CB LYS A 3 -3.679 5.918 -3.315 1.00 0.00 C ATOM 27 CG LYS A 3 -4.679 6.213 -2.195 1.00 0.00 C ATOM 28 CD LYS A 3 -4.758 7.724 -1.965 1.00 0.00 C ATOM 29 CE LYS A 3 -5.304 8.404 -3.220 1.00 0.00 C ATOM 30 NZ LYS A 3 -4.293 9.366 -3.744 1.00 0.00 N ATOM 0 H LYS A 3 -1.824 6.631 -1.701 1.00 0.00 H new ATOM 0 HA LYS A 3 -3.011 4.055 -2.471 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.248 6.848 -3.685 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.188 5.446 -4.155 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -5.662 5.823 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.372 5.710 -1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.402 7.939 -1.113 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.770 8.118 -1.726 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.538 7.657 -3.979 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.233 8.926 -2.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.454 9.520 -4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.380 10.271 -3.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.338 8.980 -3.599 1.00 0.00 H new ATOM 44 N LYS A 4 -1.102 5.795 -4.549 1.00 0.00 N ATOM 45 CA LYS A 4 -0.131 5.658 -5.627 1.00 0.00 C ATOM 46 C LYS A 4 1.278 5.929 -5.113 1.00 0.00 C ATOM 47 O LYS A 4 2.014 6.739 -5.677 1.00 0.00 O ATOM 48 CB LYS A 4 -0.464 6.638 -6.755 1.00 0.00 C ATOM 49 CG LYS A 4 0.178 6.155 -8.057 1.00 0.00 C ATOM 50 CD LYS A 4 -0.121 7.155 -9.177 1.00 0.00 C ATOM 51 CE LYS A 4 -1.061 6.511 -10.198 1.00 0.00 C ATOM 52 NZ LYS A 4 -2.283 6.014 -9.504 1.00 0.00 N ATOM 0 H LYS A 4 -1.384 6.755 -4.350 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.176 4.638 -6.008 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.544 6.715 -6.877 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.099 7.634 -6.505 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.255 6.051 -7.927 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.208 5.171 -8.322 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.577 8.055 -8.764 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.806 7.461 -9.662 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.335 7.236 -10.964 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.557 5.688 -10.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.069 5.956 -10.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.098 5.070 -9.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.536 6.668 -8.736 1.00 0.00 H new ATOM 66 N GLU A 5 1.646 5.241 -4.039 1.00 0.00 N ATOM 67 CA GLU A 5 2.968 5.408 -3.448 1.00 0.00 C ATOM 68 C GLU A 5 3.963 4.426 -4.072 1.00 0.00 C ATOM 69 O GLU A 5 4.484 4.672 -5.161 1.00 0.00 O ATOM 70 CB GLU A 5 2.885 5.200 -1.930 1.00 0.00 C ATOM 71 CG GLU A 5 1.693 4.297 -1.595 1.00 0.00 C ATOM 72 CD GLU A 5 1.767 2.990 -2.381 1.00 0.00 C ATOM 73 OE1 GLU A 5 1.229 2.944 -3.475 1.00 0.00 O ATOM 74 OE2 GLU A 5 2.364 2.054 -1.878 1.00 0.00 O ATOM 0 H GLU A 5 1.050 4.565 -3.561 1.00 0.00 H new ATOM 0 HA GLU A 5 3.321 6.420 -3.648 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.808 4.750 -1.564 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.778 6.161 -1.427 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.681 4.084 -0.526 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.762 4.814 -1.827 1.00 0.00 H new ATOM 81 N CYS A 6 4.226 3.320 -3.384 1.00 0.00 N ATOM 82 CA CYS A 6 5.159 2.320 -3.885 1.00 0.00 C ATOM 83 C CYS A 6 4.593 1.625 -5.119 1.00 0.00 C ATOM 84 O CYS A 6 5.168 0.658 -5.617 1.00 0.00 O ATOM 85 CB CYS A 6 5.444 1.281 -2.799 1.00 0.00 C ATOM 86 SG CYS A 6 6.575 1.986 -1.574 1.00 0.00 S ATOM 0 H CYS A 6 3.808 3.095 -2.481 1.00 0.00 H new ATOM 0 HA CYS A 6 6.086 2.823 -4.160 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.514 0.976 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.882 0.386 -3.242 1.00 0.00 H new ATOM 91 N SER A 7 3.462 2.123 -5.606 1.00 0.00 N ATOM 92 CA SER A 7 2.826 1.540 -6.783 1.00 0.00 C ATOM 93 C SER A 7 3.847 1.341 -7.898 1.00 0.00 C ATOM 94 O SER A 7 4.287 2.302 -8.529 1.00 0.00 O ATOM 95 CB SER A 7 1.702 2.454 -7.275 1.00 0.00 C ATOM 96 OG SER A 7 2.195 3.783 -7.389 1.00 0.00 O ATOM 0 H SER A 7 2.969 2.923 -5.208 1.00 0.00 H new ATOM 0 HA SER A 7 2.411 0.570 -6.507 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.331 2.107 -8.239 1.00 0.00 H new ATOM 0 HB3 SER A 7 0.862 2.423 -6.581 1.00 0.00 H new ATOM 0 HG SER A 7 3.072 3.770 -7.827 1.00 0.00 H new ATOM 102 N GLY A 8 4.220 0.088 -8.134 1.00 0.00 N ATOM 103 CA GLY A 8 5.193 -0.222 -9.175 1.00 0.00 C ATOM 104 C GLY A 8 4.498 -0.613 -10.474 1.00 0.00 C ATOM 105 O GLY A 8 3.800 0.199 -11.082 1.00 0.00 O ATOM 0 H GLY A 8 3.868 -0.722 -7.624 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.834 0.642 -9.347 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.838 -1.036 -8.844 1.00 0.00 H new ATOM 109 N SER A 9 4.697 -1.861 -10.891 1.00 0.00 N ATOM 110 CA SER A 9 4.088 -2.358 -12.120 1.00 0.00 C ATOM 111 C SER A 9 3.168 -3.538 -11.823 1.00 0.00 C ATOM 112 O SER A 9 2.287 -3.865 -12.619 1.00 0.00 O ATOM 113 CB SER A 9 5.178 -2.794 -13.100 1.00 0.00 C ATOM 114 OG SER A 9 5.637 -1.662 -13.826 1.00 0.00 O ATOM 0 H SER A 9 5.273 -2.543 -10.398 1.00 0.00 H new ATOM 0 HA SER A 9 3.499 -1.555 -12.563 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.006 -3.254 -12.560 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.787 -3.546 -13.785 1.00 0.00 H new ATOM 0 HG SER A 9 6.337 -1.938 -14.454 1.00 0.00 H new ATOM 120 N ARG A 10 3.380 -4.175 -10.676 1.00 0.00 N ATOM 121 CA ARG A 10 2.563 -5.319 -10.285 1.00 0.00 C ATOM 122 C ARG A 10 2.574 -5.496 -8.770 1.00 0.00 C ATOM 123 O ARG A 10 1.852 -6.334 -8.230 1.00 0.00 O ATOM 124 CB ARG A 10 3.091 -6.590 -10.954 1.00 0.00 C ATOM 125 CG ARG A 10 4.597 -6.709 -10.711 1.00 0.00 C ATOM 126 CD ARG A 10 5.063 -8.122 -11.069 1.00 0.00 C ATOM 127 NE ARG A 10 6.297 -8.064 -11.844 1.00 0.00 N ATOM 128 CZ ARG A 10 6.305 -7.600 -13.089 1.00 0.00 C ATOM 129 NH1 ARG A 10 5.197 -7.184 -13.638 1.00 0.00 N ATOM 130 NH2 ARG A 10 7.422 -7.560 -13.763 1.00 0.00 N ATOM 0 H ARG A 10 4.105 -3.921 -10.005 1.00 0.00 H new ATOM 0 HA ARG A 10 1.538 -5.136 -10.609 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.577 -7.464 -10.554 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.886 -6.562 -12.024 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.132 -5.975 -11.313 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.826 -6.493 -9.667 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.223 -8.701 -10.160 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.289 -8.634 -11.641 1.00 0.00 H new ATOM 0 HE ARG A 10 7.169 -8.385 -11.423 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.324 -7.215 -13.111 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.204 -6.828 -14.594 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.288 -7.885 -13.334 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.428 -7.204 -14.719 1.00 0.00 H new ATOM 144 N ARG A 11 3.398 -4.700 -8.092 1.00 0.00 N ATOM 145 CA ARG A 11 3.498 -4.771 -6.637 1.00 0.00 C ATOM 146 C ARG A 11 2.944 -3.503 -5.997 1.00 0.00 C ATOM 147 O ARG A 11 2.895 -2.447 -6.629 1.00 0.00 O ATOM 148 CB ARG A 11 4.958 -4.953 -6.222 1.00 0.00 C ATOM 149 CG ARG A 11 5.032 -5.199 -4.713 1.00 0.00 C ATOM 150 CD ARG A 11 6.450 -5.627 -4.334 1.00 0.00 C ATOM 151 NE ARG A 11 6.812 -6.851 -5.037 1.00 0.00 N ATOM 152 CZ ARG A 11 6.300 -8.026 -4.683 1.00 0.00 C ATOM 153 NH1 ARG A 11 5.457 -8.097 -3.689 1.00 0.00 N ATOM 154 NH2 ARG A 11 6.641 -9.108 -5.328 1.00 0.00 N ATOM 0 H ARG A 11 4.003 -4.002 -8.525 1.00 0.00 H new ATOM 0 HA ARG A 11 2.912 -5.624 -6.295 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.398 -5.792 -6.760 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.535 -4.067 -6.486 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.758 -4.293 -4.172 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.319 -5.971 -4.424 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.155 -4.834 -4.583 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.514 -5.785 -3.257 1.00 0.00 H new ATOM 0 HE ARG A 11 7.470 -6.806 -5.815 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.191 -7.251 -3.184 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.064 -8.998 -3.417 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.301 -9.053 -6.104 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.248 -10.009 -5.056 1.00 0.00 H new ATOM 168 N THR A 12 2.528 -3.614 -4.739 1.00 0.00 N ATOM 169 CA THR A 12 1.979 -2.469 -4.023 1.00 0.00 C ATOM 170 C THR A 12 1.913 -2.753 -2.525 1.00 0.00 C ATOM 171 O THR A 12 1.968 -1.835 -1.707 1.00 0.00 O ATOM 172 CB THR A 12 0.577 -2.153 -4.546 1.00 0.00 C ATOM 173 OG1 THR A 12 0.643 -1.887 -5.940 1.00 0.00 O ATOM 174 CG2 THR A 12 0.019 -0.931 -3.815 1.00 0.00 C ATOM 0 H THR A 12 2.560 -4.478 -4.198 1.00 0.00 H new ATOM 0 HA THR A 12 2.632 -1.612 -4.189 1.00 0.00 H new ATOM 0 HB THR A 12 -0.078 -3.006 -4.369 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.525 -1.522 -6.162 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.980 -0.708 -4.189 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.032 -1.138 -2.746 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.671 -0.075 -3.988 1.00 0.00 H new ATOM 182 N LYS A 13 1.794 -4.030 -2.177 1.00 0.00 N ATOM 183 CA LYS A 13 1.720 -4.427 -0.776 1.00 0.00 C ATOM 184 C LYS A 13 3.068 -4.224 -0.092 1.00 0.00 C ATOM 185 O LYS A 13 3.243 -4.570 1.076 1.00 0.00 O ATOM 186 CB LYS A 13 1.312 -5.897 -0.673 1.00 0.00 C ATOM 187 CG LYS A 13 -0.069 -6.090 -1.305 1.00 0.00 C ATOM 188 CD LYS A 13 -0.173 -7.501 -1.889 1.00 0.00 C ATOM 189 CE LYS A 13 0.034 -8.532 -0.778 1.00 0.00 C ATOM 190 NZ LYS A 13 1.489 -8.813 -0.625 1.00 0.00 N ATOM 0 H LYS A 13 1.747 -4.803 -2.841 1.00 0.00 H new ATOM 0 HA LYS A 13 0.974 -3.806 -0.279 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.046 -6.525 -1.178 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.292 -6.207 0.372 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.847 -5.937 -0.557 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.229 -5.349 -2.088 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.149 -7.642 -2.353 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.574 -7.638 -2.670 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.376 -8.158 0.160 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.502 -9.451 -1.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.630 -9.827 -0.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.988 -8.544 -1.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.867 -8.264 0.173 1.00 0.00 H new ATOM 204 N LYS A 14 4.017 -3.663 -0.831 1.00 0.00 N ATOM 205 CA LYS A 14 5.349 -3.418 -0.290 1.00 0.00 C ATOM 206 C LYS A 14 5.302 -2.355 0.803 1.00 0.00 C ATOM 207 O LYS A 14 5.891 -2.525 1.870 1.00 0.00 O ATOM 208 CB LYS A 14 6.288 -2.961 -1.408 1.00 0.00 C ATOM 209 CG LYS A 14 7.726 -2.936 -0.887 1.00 0.00 C ATOM 210 CD LYS A 14 8.673 -2.528 -2.018 1.00 0.00 C ATOM 211 CE LYS A 14 10.105 -2.464 -1.485 1.00 0.00 C ATOM 212 NZ LYS A 14 11.053 -2.883 -2.555 1.00 0.00 N ATOM 0 H LYS A 14 3.891 -3.371 -1.800 1.00 0.00 H new ATOM 0 HA LYS A 14 5.720 -4.347 0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.211 -3.635 -2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.999 -1.970 -1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.811 -2.235 -0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 14 8.002 -3.918 -0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.610 -3.245 -2.836 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.380 -1.558 -2.421 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.337 -1.451 -1.155 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.210 -3.114 -0.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.027 -2.839 -2.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.836 -3.857 -2.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.959 -2.246 -3.371 1.00 0.00 H new ATOM 226 N CYS A 15 4.597 -1.261 0.526 1.00 0.00 N ATOM 227 CA CYS A 15 4.476 -0.170 1.490 1.00 0.00 C ATOM 228 C CYS A 15 3.010 0.100 1.816 1.00 0.00 C ATOM 229 O CYS A 15 2.692 0.690 2.849 1.00 0.00 O ATOM 230 CB CYS A 15 5.118 1.098 0.924 1.00 0.00 C ATOM 231 SG CYS A 15 6.567 0.647 -0.061 1.00 0.00 S ATOM 0 H CYS A 15 4.103 -1.106 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 15 4.990 -0.461 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.400 1.639 0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.409 1.765 1.735 1.00 0.00 H new ATOM 236 N MET A 16 2.122 -0.336 0.929 1.00 0.00 N ATOM 237 CA MET A 16 0.691 -0.134 1.136 1.00 0.00 C ATOM 238 C MET A 16 0.216 -0.903 2.365 1.00 0.00 C ATOM 239 O MET A 16 -0.639 -0.429 3.113 1.00 0.00 O ATOM 240 CB MET A 16 -0.087 -0.601 -0.095 1.00 0.00 C ATOM 241 CG MET A 16 -1.586 -0.414 0.146 1.00 0.00 C ATOM 242 SD MET A 16 -2.426 -0.180 -1.440 1.00 0.00 S ATOM 243 CE MET A 16 -4.119 -0.156 -0.800 1.00 0.00 C ATOM 0 H MET A 16 2.363 -0.827 0.068 1.00 0.00 H new ATOM 0 HA MET A 16 0.511 0.929 1.294 1.00 0.00 H new ATOM 0 HB2 MET A 16 0.225 -0.033 -0.972 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.131 -1.649 -0.300 1.00 0.00 H new ATOM 0 HG2 MET A 16 -1.994 -1.284 0.661 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.757 0.448 0.791 1.00 0.00 H new ATOM 0 HE1 MET A 16 -4.818 -0.019 -1.625 1.00 0.00 H new ATOM 0 HE2 MET A 16 -4.331 -1.100 -0.297 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.229 0.665 -0.092 1.00 0.00 H new ATOM 253 N GLN A 17 0.775 -2.091 2.570 1.00 0.00 N ATOM 254 CA GLN A 17 0.398 -2.917 3.713 1.00 0.00 C ATOM 255 C GLN A 17 0.576 -2.147 5.017 1.00 0.00 C ATOM 256 O GLN A 17 -0.369 -1.984 5.788 1.00 0.00 O ATOM 257 CB GLN A 17 1.258 -4.182 3.749 1.00 0.00 C ATOM 258 CG GLN A 17 0.405 -5.393 3.367 1.00 0.00 C ATOM 259 CD GLN A 17 -0.576 -5.714 4.490 1.00 0.00 C ATOM 260 OE1 GLN A 17 -0.222 -6.402 5.446 1.00 0.00 O ATOM 261 NE2 GLN A 17 -1.796 -5.253 4.429 1.00 0.00 N ATOM 0 H GLN A 17 1.486 -2.502 1.965 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.652 -3.190 3.606 1.00 0.00 H new ATOM 0 HB2 GLN A 17 2.097 -4.083 3.060 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.678 -4.320 4.745 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.139 -5.189 2.445 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.046 -6.254 3.175 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.087 -4.683 3.635 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.459 -5.463 5.176 1.00 0.00 H new ATOM 270 N LYS A 18 1.795 -1.680 5.262 1.00 0.00 N ATOM 271 CA LYS A 18 2.082 -0.932 6.481 1.00 0.00 C ATOM 272 C LYS A 18 1.154 0.273 6.598 1.00 0.00 C ATOM 273 O LYS A 18 0.703 0.614 7.691 1.00 0.00 O ATOM 274 CB LYS A 18 3.537 -0.462 6.476 1.00 0.00 C ATOM 275 CG LYS A 18 4.470 -1.676 6.444 1.00 0.00 C ATOM 276 CD LYS A 18 5.187 -1.736 5.095 1.00 0.00 C ATOM 277 CE LYS A 18 6.101 -2.962 5.056 1.00 0.00 C ATOM 278 NZ LYS A 18 5.305 -4.185 5.355 1.00 0.00 N ATOM 0 H LYS A 18 2.594 -1.804 4.640 1.00 0.00 H new ATOM 0 HA LYS A 18 1.918 -1.588 7.336 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.721 0.174 5.610 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.738 0.140 7.362 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.199 -1.609 7.252 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.899 -2.591 6.605 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.458 -1.787 4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.771 -0.829 4.941 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.568 -3.050 4.075 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.906 -2.852 5.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.805 -5.022 4.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.180 -4.275 6.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.374 -4.113 4.898 1.00 0.00 H new ATOM 292 N CYS A 19 0.871 0.909 5.465 1.00 0.00 N ATOM 293 CA CYS A 19 -0.005 2.075 5.453 1.00 0.00 C ATOM 294 C CYS A 19 -1.461 1.653 5.616 1.00 0.00 C ATOM 295 O CYS A 19 -2.280 2.405 6.145 1.00 0.00 O ATOM 296 CB CYS A 19 0.162 2.840 4.139 1.00 0.00 C ATOM 297 SG CYS A 19 -0.874 4.325 4.172 1.00 0.00 S ATOM 0 H CYS A 19 1.232 0.639 4.550 1.00 0.00 H new ATOM 0 HA CYS A 19 0.270 2.721 6.287 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.207 3.115 3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.119 2.206 3.298 1.00 0.00 H new ATOM 302 N ASN A 20 -1.777 0.448 5.157 1.00 0.00 N ATOM 303 CA ASN A 20 -3.138 -0.065 5.258 1.00 0.00 C ATOM 304 C ASN A 20 -3.429 -0.524 6.682 1.00 0.00 C ATOM 305 O ASN A 20 -4.559 -0.416 7.162 1.00 0.00 O ATOM 306 CB ASN A 20 -3.327 -1.237 4.292 1.00 0.00 C ATOM 307 CG ASN A 20 -4.739 -1.797 4.422 1.00 0.00 C ATOM 308 OD1 ASN A 20 -5.685 -1.047 4.918 1.00 0.00 O flip ATOM 309 ND2 ASN A 20 -4.987 -2.947 4.061 1.00 0.00 N flip ATOM 0 H ASN A 20 -1.114 -0.189 4.714 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.831 0.735 4.996 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -3.150 -0.907 3.268 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.596 -2.017 4.506 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.246 -3.531 3.674 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.934 -3.316 4.149 1.00 0.00 H new ATOM 316 N ARG A 21 -2.403 -1.034 7.353 1.00 0.00 N ATOM 317 CA ARG A 21 -2.555 -1.507 8.724 1.00 0.00 C ATOM 318 C ARG A 21 -2.590 -0.332 9.699 1.00 0.00 C ATOM 319 O ARG A 21 -3.426 -0.288 10.602 1.00 0.00 O ATOM 320 CB ARG A 21 -1.396 -2.435 9.087 1.00 0.00 C ATOM 321 CG ARG A 21 -1.799 -3.887 8.818 1.00 0.00 C ATOM 322 CD ARG A 21 -0.579 -4.798 8.984 1.00 0.00 C ATOM 323 NE ARG A 21 -0.203 -4.893 10.392 1.00 0.00 N ATOM 324 CZ ARG A 21 0.638 -4.023 10.946 1.00 0.00 C ATOM 325 NH1 ARG A 21 1.148 -3.057 10.230 1.00 0.00 N ATOM 326 NH2 ARG A 21 0.952 -4.134 12.208 1.00 0.00 N ATOM 0 H ARG A 21 -1.461 -1.130 6.973 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.496 -2.052 8.796 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.513 -2.177 8.502 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.131 -2.309 10.137 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.588 -4.190 9.507 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.202 -3.982 7.810 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.802 -5.791 8.593 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.257 -4.407 8.403 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.593 -5.642 10.963 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.902 -2.968 9.244 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.792 -2.391 10.657 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.553 -4.887 12.769 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.596 -3.468 12.634 1.00 0.00 H new ATOM 340 N GLU A 22 -1.677 0.617 9.510 1.00 0.00 N ATOM 341 CA GLU A 22 -1.613 1.787 10.379 1.00 0.00 C ATOM 342 C GLU A 22 -2.598 2.855 9.914 1.00 0.00 C ATOM 343 O GLU A 22 -2.508 4.014 10.317 1.00 0.00 O ATOM 344 CB GLU A 22 -0.197 2.364 10.374 1.00 0.00 C ATOM 345 CG GLU A 22 0.761 1.379 11.047 1.00 0.00 C ATOM 346 CD GLU A 22 2.150 1.500 10.429 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.374 0.886 9.399 1.00 0.00 O ATOM 348 OE2 GLU A 22 2.969 2.207 10.994 1.00 0.00 O ATOM 0 H GLU A 22 -0.977 0.599 8.769 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.878 1.479 11.390 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.124 2.557 9.350 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.181 3.319 10.899 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.811 1.581 12.117 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.390 0.361 10.931 1.00 0.00 H new ATOM 355 N HIS A 23 -3.536 2.455 9.065 1.00 0.00 N ATOM 356 CA HIS A 23 -4.534 3.385 8.549 1.00 0.00 C ATOM 357 C HIS A 23 -5.416 3.904 9.678 1.00 0.00 C ATOM 358 O HIS A 23 -6.348 4.675 9.449 1.00 0.00 O ATOM 359 CB HIS A 23 -5.402 2.688 7.500 1.00 0.00 C ATOM 360 CG HIS A 23 -6.184 3.716 6.730 1.00 0.00 C ATOM 361 ND1 HIS A 23 -5.792 5.043 6.657 1.00 0.00 N ATOM 362 CD2 HIS A 23 -7.340 3.626 5.993 1.00 0.00 C ATOM 363 CE1 HIS A 23 -6.696 5.692 5.902 1.00 0.00 C ATOM 364 NE2 HIS A 23 -7.661 4.874 5.471 1.00 0.00 N ATOM 0 H HIS A 23 -3.627 1.499 8.720 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.017 4.228 8.091 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -4.776 2.109 6.821 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.082 1.986 7.983 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -7.913 2.723 5.842 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -6.648 6.746 5.672 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -8.461 5.114 4.885 1.00 0.00 H new ATOM 373 N GLY A 24 -5.111 3.479 10.899 1.00 0.00 N ATOM 374 CA GLY A 24 -5.884 3.908 12.059 1.00 0.00 C ATOM 375 C GLY A 24 -5.452 5.300 12.508 1.00 0.00 C ATOM 376 O GLY A 24 -5.865 5.779 13.564 1.00 0.00 O ATOM 0 H GLY A 24 -4.341 2.844 11.111 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.946 3.913 11.813 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.749 3.199 12.875 1.00 0.00 H new ATOM 380 N HIS A 25 -4.623 5.944 11.694 1.00 0.00 N ATOM 381 CA HIS A 25 -4.139 7.282 12.011 1.00 0.00 C ATOM 382 C HIS A 25 -5.309 8.231 12.253 1.00 0.00 C ATOM 383 O HIS A 25 -6.409 8.008 11.749 1.00 0.00 O ATOM 384 CB HIS A 25 -3.281 7.809 10.861 1.00 0.00 C ATOM 385 CG HIS A 25 -4.168 8.394 9.796 1.00 0.00 C ATOM 386 ND1 HIS A 25 -4.850 9.587 9.975 1.00 0.00 N ATOM 387 CD2 HIS A 25 -4.493 7.962 8.535 1.00 0.00 C ATOM 388 CE1 HIS A 25 -5.545 9.830 8.849 1.00 0.00 C ATOM 389 NE2 HIS A 25 -5.363 8.870 7.939 1.00 0.00 N ATOM 0 H HIS A 25 -4.274 5.564 10.814 1.00 0.00 H new ATOM 0 HA HIS A 25 -3.538 7.227 12.918 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -2.589 8.567 11.228 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.679 7.002 10.444 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -4.829 10.174 10.809 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.129 7.055 8.075 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.173 10.696 8.699 1.00 0.00 H new HETATM 398 N NH2 A 26 -5.137 9.285 13.004 1.00 0.00 N TER 401 NH2 A 26