USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=7 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 Set 1.1: A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 20 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Set 2.1: A 7 SER OG : rot 29:sc= 1.88 USER MOD Set 2.2: A 12 THR OG1 : rot -70:sc= 1.27 USER MOD Single : A 1 SER N :NH3+ -124:sc= -0.696 (180deg=-1.62!) USER MOD Single : A 1 SER OG : rot 180:sc= 0.182 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 9 SER OG : 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+ 155:sc= -1.38 (180deg=-2.16!) USER MOD Single : A 17 GLN : amide:sc= -0.393 X(o=-0.39,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -160:sc= 0.927 (180deg=0.671) USER MOD Single : A 23 HIS : no HD1:sc= -3.33! C(o=-3.3!,f=-5.4!) USER MOD Single : A 25 HIS : no HD1:sc= -0.309 K(o=-0.31,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -1.626 9.141 -3.023 1.00 0.00 N ATOM 2 CA SER A 1 -0.904 9.866 -1.984 1.00 0.00 C ATOM 3 C SER A 1 0.112 8.954 -1.301 1.00 0.00 C ATOM 4 O SER A 1 1.144 9.414 -0.816 1.00 0.00 O ATOM 5 CB SER A 1 -1.887 10.404 -0.944 1.00 0.00 C ATOM 6 OG SER A 1 -3.196 9.940 -1.252 1.00 0.00 O ATOM 0 H1 SER A 1 -1.523 9.640 -3.930 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.237 8.180 -3.110 1.00 0.00 H new ATOM 0 H3 SER A 1 -2.633 9.085 -2.771 1.00 0.00 H new ATOM 0 HA SER A 1 -0.375 10.698 -2.449 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.597 10.073 0.053 1.00 0.00 H new ATOM 0 HB3 SER A 1 -1.867 11.494 -0.937 1.00 0.00 H new ATOM 0 HG SER A 1 -3.829 10.281 -0.586 1.00 0.00 H new ATOM 12 N CYS A 2 -0.190 7.660 -1.269 1.00 0.00 N ATOM 13 CA CYS A 2 0.704 6.693 -0.643 1.00 0.00 C ATOM 14 C CYS A 2 0.562 5.326 -1.304 1.00 0.00 C ATOM 15 O CYS A 2 1.547 4.736 -1.746 1.00 0.00 O ATOM 16 CB CYS A 2 0.385 6.577 0.848 1.00 0.00 C ATOM 17 SG CYS A 2 0.814 4.915 1.430 1.00 0.00 S ATOM 0 H CYS A 2 -1.040 7.259 -1.666 1.00 0.00 H new ATOM 0 HA CYS A 2 1.730 7.040 -0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.943 7.326 1.410 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.673 6.773 1.021 1.00 0.00 H new ATOM 22 N LYS A 3 -0.669 4.829 -1.367 1.00 0.00 N ATOM 23 CA LYS A 3 -0.927 3.529 -1.975 1.00 0.00 C ATOM 24 C LYS A 3 -0.400 3.493 -3.406 1.00 0.00 C ATOM 25 O LYS A 3 0.704 3.012 -3.658 1.00 0.00 O ATOM 26 CB LYS A 3 -2.430 3.243 -1.975 1.00 0.00 C ATOM 27 CG LYS A 3 -2.927 3.115 -0.533 1.00 0.00 C ATOM 28 CD LYS A 3 -4.449 2.968 -0.528 1.00 0.00 C ATOM 29 CE LYS A 3 -5.078 4.186 0.152 1.00 0.00 C ATOM 30 NZ LYS A 3 -6.557 4.013 0.211 1.00 0.00 N ATOM 0 H LYS A 3 -1.498 5.303 -1.007 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.412 2.766 -1.391 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.963 4.046 -2.485 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.636 2.324 -2.524 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.466 2.251 -0.054 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.634 3.993 0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.819 2.877 -1.549 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.735 2.057 -0.003 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.674 4.303 1.158 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.829 5.093 -0.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.985 4.841 0.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.935 3.921 -0.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.785 3.156 0.755 1.00 0.00 H new ATOM 44 N LYS A 4 -1.198 4.004 -4.338 1.00 0.00 N ATOM 45 CA LYS A 4 -0.800 4.023 -5.740 1.00 0.00 C ATOM 46 C LYS A 4 0.334 5.018 -5.963 1.00 0.00 C ATOM 47 O LYS A 4 0.877 5.121 -7.063 1.00 0.00 O ATOM 48 CB LYS A 4 -1.996 4.407 -6.617 1.00 0.00 C ATOM 49 CG LYS A 4 -2.893 3.184 -6.820 1.00 0.00 C ATOM 50 CD LYS A 4 -4.314 3.645 -7.153 1.00 0.00 C ATOM 51 CE LYS A 4 -5.191 2.424 -7.436 1.00 0.00 C ATOM 52 NZ LYS A 4 -5.027 2.012 -8.859 1.00 0.00 N ATOM 0 H LYS A 4 -2.116 4.407 -4.150 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.453 3.026 -6.012 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.561 5.212 -6.147 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.649 4.781 -7.580 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.502 2.563 -7.626 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.900 2.571 -5.919 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.726 4.218 -6.322 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.300 4.305 -8.020 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.914 1.603 -6.775 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.236 2.659 -7.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.623 1.182 -9.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.312 2.795 -9.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.031 1.772 -9.038 1.00 0.00 H new ATOM 66 N GLU A 5 0.688 5.749 -4.911 1.00 0.00 N ATOM 67 CA GLU A 5 1.760 6.734 -5.003 1.00 0.00 C ATOM 68 C GLU A 5 3.119 6.068 -4.824 1.00 0.00 C ATOM 69 O GLU A 5 4.103 6.468 -5.445 1.00 0.00 O ATOM 70 CB GLU A 5 1.571 7.811 -3.932 1.00 0.00 C ATOM 71 CG GLU A 5 2.022 9.165 -4.484 1.00 0.00 C ATOM 72 CD GLU A 5 0.931 9.757 -5.368 1.00 0.00 C ATOM 73 OE1 GLU A 5 0.821 9.331 -6.507 1.00 0.00 O ATOM 74 OE2 GLU A 5 0.219 10.629 -4.895 1.00 0.00 O ATOM 0 H GLU A 5 0.252 5.679 -3.991 1.00 0.00 H new ATOM 0 HA GLU A 5 1.723 7.193 -5.991 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.525 7.860 -3.631 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.148 7.559 -3.042 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.245 9.846 -3.663 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.941 9.045 -5.058 1.00 0.00 H new ATOM 81 N CYS A 6 3.166 5.052 -3.970 1.00 0.00 N ATOM 82 CA CYS A 6 4.412 4.338 -3.716 1.00 0.00 C ATOM 83 C CYS A 6 4.465 3.045 -4.523 1.00 0.00 C ATOM 84 O CYS A 6 5.542 2.571 -4.885 1.00 0.00 O ATOM 85 CB CYS A 6 4.533 4.016 -2.227 1.00 0.00 C ATOM 86 SG CYS A 6 5.865 2.820 -1.979 1.00 0.00 S ATOM 0 H CYS A 6 2.363 4.706 -3.445 1.00 0.00 H new ATOM 0 HA CYS A 6 5.242 4.976 -4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.736 4.926 -1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.592 3.612 -1.853 1.00 0.00 H new ATOM 91 N SER A 7 3.295 2.480 -4.802 1.00 0.00 N ATOM 92 CA SER A 7 3.220 1.240 -5.568 1.00 0.00 C ATOM 93 C SER A 7 4.186 1.279 -6.747 1.00 0.00 C ATOM 94 O SER A 7 4.626 2.349 -7.166 1.00 0.00 O ATOM 95 CB SER A 7 1.795 1.029 -6.079 1.00 0.00 C ATOM 96 OG SER A 7 1.688 -0.272 -6.644 1.00 0.00 O ATOM 0 H SER A 7 2.392 2.857 -4.512 1.00 0.00 H new ATOM 0 HA SER A 7 3.497 0.413 -4.914 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.082 1.143 -5.262 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.548 1.784 -6.825 1.00 0.00 H new ATOM 0 HG SER A 7 2.323 -0.874 -6.202 1.00 0.00 H new ATOM 102 N GLY A 8 4.514 0.105 -7.276 1.00 0.00 N ATOM 103 CA GLY A 8 5.429 0.016 -8.407 1.00 0.00 C ATOM 104 C GLY A 8 4.673 -0.268 -9.700 1.00 0.00 C ATOM 105 O GLY A 8 4.124 0.643 -10.320 1.00 0.00 O ATOM 0 H GLY A 8 4.162 -0.792 -6.942 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.985 0.949 -8.504 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.159 -0.773 -8.228 1.00 0.00 H new ATOM 109 N SER A 9 4.650 -1.535 -10.099 1.00 0.00 N ATOM 110 CA SER A 9 3.957 -1.928 -11.321 1.00 0.00 C ATOM 111 C SER A 9 2.998 -3.081 -11.046 1.00 0.00 C ATOM 112 O SER A 9 1.790 -2.957 -11.248 1.00 0.00 O ATOM 113 CB SER A 9 4.972 -2.349 -12.384 1.00 0.00 C ATOM 114 OG SER A 9 6.274 -2.353 -11.813 1.00 0.00 O ATOM 0 H SER A 9 5.099 -2.302 -9.599 1.00 0.00 H new ATOM 0 HA SER A 9 3.385 -1.073 -11.683 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.727 -3.340 -12.766 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.935 -1.663 -13.230 1.00 0.00 H new ATOM 0 HG SER A 9 6.928 -2.624 -12.491 1.00 0.00 H new ATOM 120 N ARG A 10 3.544 -4.201 -10.584 1.00 0.00 N ATOM 121 CA ARG A 10 2.726 -5.372 -10.284 1.00 0.00 C ATOM 122 C ARG A 10 2.619 -5.579 -8.777 1.00 0.00 C ATOM 123 O ARG A 10 1.795 -6.364 -8.308 1.00 0.00 O ATOM 124 CB ARG A 10 3.339 -6.616 -10.930 1.00 0.00 C ATOM 125 CG ARG A 10 3.283 -6.481 -12.453 1.00 0.00 C ATOM 126 CD ARG A 10 1.867 -6.796 -12.943 1.00 0.00 C ATOM 127 NE ARG A 10 1.343 -5.681 -13.722 1.00 0.00 N ATOM 128 CZ ARG A 10 0.035 -5.511 -13.884 1.00 0.00 C ATOM 129 NH1 ARG A 10 -0.804 -6.351 -13.341 1.00 0.00 N ATOM 130 NH2 ARG A 10 -0.410 -4.506 -14.587 1.00 0.00 N ATOM 0 H ARG A 10 4.542 -4.323 -10.410 1.00 0.00 H new ATOM 0 HA ARG A 10 1.727 -5.208 -10.688 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.372 -6.737 -10.603 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.798 -7.507 -10.613 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.565 -5.471 -12.750 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.999 -7.161 -12.915 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.878 -7.700 -13.551 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.215 -6.992 -12.092 1.00 0.00 H new ATOM 0 HE ARG A 10 1.991 -5.020 -14.150 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.455 -7.137 -12.793 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.808 -6.221 -13.465 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.246 -3.851 -15.012 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.414 -4.375 -14.711 1.00 0.00 H new ATOM 144 N ARG A 11 3.456 -4.870 -8.026 1.00 0.00 N ATOM 145 CA ARG A 11 3.444 -4.983 -6.572 1.00 0.00 C ATOM 146 C ARG A 11 2.828 -3.737 -5.944 1.00 0.00 C ATOM 147 O ARG A 11 2.996 -2.627 -6.448 1.00 0.00 O ATOM 148 CB ARG A 11 4.871 -5.168 -6.052 1.00 0.00 C ATOM 149 CG ARG A 11 4.829 -5.519 -4.563 1.00 0.00 C ATOM 150 CD ARG A 11 4.164 -6.885 -4.374 1.00 0.00 C ATOM 151 NE ARG A 11 4.826 -7.627 -3.312 1.00 0.00 N ATOM 152 CZ ARG A 11 6.056 -8.104 -3.471 1.00 0.00 C ATOM 153 NH1 ARG A 11 6.692 -7.910 -4.595 1.00 0.00 N ATOM 154 NH2 ARG A 11 6.629 -8.769 -2.504 1.00 0.00 N ATOM 0 H ARG A 11 4.146 -4.216 -8.396 1.00 0.00 H new ATOM 0 HA ARG A 11 2.842 -5.849 -6.297 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.373 -5.959 -6.609 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.447 -4.255 -6.205 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.840 -5.536 -4.155 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.277 -4.756 -4.015 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.109 -6.753 -4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.209 -7.451 -5.305 1.00 0.00 H new ATOM 0 HE ARG A 11 4.338 -7.784 -2.430 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.245 -7.392 -5.351 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.636 -8.276 -4.717 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.132 -8.922 -1.626 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.573 -9.135 -2.626 1.00 0.00 H new ATOM 168 N THR A 12 2.114 -3.929 -4.838 1.00 0.00 N ATOM 169 CA THR A 12 1.476 -2.814 -4.149 1.00 0.00 C ATOM 170 C THR A 12 1.420 -3.075 -2.647 1.00 0.00 C ATOM 171 O THR A 12 1.521 -2.146 -1.846 1.00 0.00 O ATOM 172 CB THR A 12 0.058 -2.610 -4.688 1.00 0.00 C ATOM 173 OG1 THR A 12 0.123 -2.165 -6.036 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.669 -1.566 -3.838 1.00 0.00 C ATOM 0 H THR A 12 1.964 -4.839 -4.403 1.00 0.00 H new ATOM 0 HA THR A 12 2.065 -1.914 -4.328 1.00 0.00 H new ATOM 0 HB THR A 12 -0.486 -3.554 -4.643 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.471 -1.249 -6.062 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.678 -1.422 -4.223 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.720 -1.910 -2.805 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.127 -0.621 -3.879 1.00 0.00 H new ATOM 182 N LYS A 13 1.257 -4.338 -2.277 1.00 0.00 N ATOM 183 CA LYS A 13 1.187 -4.706 -0.867 1.00 0.00 C ATOM 184 C LYS A 13 2.466 -4.296 -0.142 1.00 0.00 C ATOM 185 O LYS A 13 2.501 -4.235 1.086 1.00 0.00 O ATOM 186 CB LYS A 13 0.987 -6.218 -0.732 1.00 0.00 C ATOM 187 CG LYS A 13 -0.494 -6.555 -0.924 1.00 0.00 C ATOM 188 CD LYS A 13 -0.979 -5.986 -2.258 1.00 0.00 C ATOM 189 CE LYS A 13 -2.288 -6.669 -2.660 1.00 0.00 C ATOM 190 NZ LYS A 13 -2.746 -6.132 -3.972 1.00 0.00 N ATOM 0 H LYS A 13 1.171 -5.120 -2.926 1.00 0.00 H new ATOM 0 HA LYS A 13 0.343 -4.184 -0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.590 -6.743 -1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.323 -6.554 0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.637 -7.635 -0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.081 -6.140 -0.105 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.129 -4.910 -2.173 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.224 -6.142 -3.028 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.142 -7.747 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.049 -6.497 -1.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.636 -6.596 -4.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.900 -5.107 -3.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.022 -6.318 -4.695 1.00 0.00 H new ATOM 204 N LYS A 14 3.513 -4.019 -0.911 1.00 0.00 N ATOM 205 CA LYS A 14 4.789 -3.620 -0.330 1.00 0.00 C ATOM 206 C LYS A 14 4.655 -2.292 0.406 1.00 0.00 C ATOM 207 O LYS A 14 5.259 -2.094 1.461 1.00 0.00 O ATOM 208 CB LYS A 14 5.846 -3.492 -1.430 1.00 0.00 C ATOM 209 CG LYS A 14 5.628 -2.186 -2.197 1.00 0.00 C ATOM 210 CD LYS A 14 6.343 -2.259 -3.547 1.00 0.00 C ATOM 211 CE LYS A 14 7.837 -2.507 -3.321 1.00 0.00 C ATOM 212 NZ LYS A 14 8.104 -3.973 -3.337 1.00 0.00 N ATOM 0 H LYS A 14 3.504 -4.063 -1.930 1.00 0.00 H new ATOM 0 HA LYS A 14 5.096 -4.386 0.383 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.845 -3.507 -0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.783 -4.341 -2.111 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.562 -2.014 -2.347 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.008 -1.344 -1.618 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.918 -3.060 -4.153 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.197 -1.330 -4.099 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.420 -2.012 -4.097 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.147 -2.080 -2.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.094 -4.143 -3.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.931 -4.368 -2.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.474 -4.433 -4.024 1.00 0.00 H new ATOM 226 N CYS A 15 3.862 -1.387 -0.156 1.00 0.00 N ATOM 227 CA CYS A 15 3.659 -0.080 0.454 1.00 0.00 C ATOM 228 C CYS A 15 2.260 0.025 1.051 1.00 0.00 C ATOM 229 O CYS A 15 2.059 0.679 2.074 1.00 0.00 O ATOM 230 CB CYS A 15 3.852 1.020 -0.595 1.00 0.00 C ATOM 231 SG CYS A 15 5.378 1.924 -0.233 1.00 0.00 S ATOM 0 H CYS A 15 3.352 -1.533 -1.027 1.00 0.00 H new ATOM 0 HA CYS A 15 4.391 0.044 1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.901 0.584 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.001 1.701 -0.587 1.00 0.00 H new ATOM 236 N MET A 16 1.297 -0.624 0.406 1.00 0.00 N ATOM 237 CA MET A 16 -0.080 -0.596 0.882 1.00 0.00 C ATOM 238 C MET A 16 -0.163 -1.108 2.317 1.00 0.00 C ATOM 239 O MET A 16 -0.840 -0.518 3.158 1.00 0.00 O ATOM 240 CB MET A 16 -0.963 -1.461 -0.021 1.00 0.00 C ATOM 241 CG MET A 16 -2.380 -0.886 -0.052 1.00 0.00 C ATOM 242 SD MET A 16 -3.543 -2.173 -0.569 1.00 0.00 S ATOM 243 CE MET A 16 -4.509 -2.233 0.959 1.00 0.00 C ATOM 0 H MET A 16 1.443 -1.172 -0.442 1.00 0.00 H new ATOM 0 HA MET A 16 -0.432 0.435 0.855 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.550 -1.492 -1.029 1.00 0.00 H new ATOM 0 HB3 MET A 16 -0.983 -2.487 0.347 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.653 -0.509 0.934 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.426 -0.042 -0.740 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.299 -2.977 0.861 1.00 0.00 H new ATOM 0 HE2 MET A 16 -3.858 -2.503 1.791 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.953 -1.255 1.148 1.00 0.00 H new ATOM 253 N GLN A 17 0.531 -2.208 2.587 1.00 0.00 N ATOM 254 CA GLN A 17 0.527 -2.790 3.924 1.00 0.00 C ATOM 255 C GLN A 17 0.936 -1.753 4.964 1.00 0.00 C ATOM 256 O GLN A 17 0.265 -1.581 5.981 1.00 0.00 O ATOM 257 CB GLN A 17 1.490 -3.978 3.979 1.00 0.00 C ATOM 258 CG GLN A 17 1.238 -4.784 5.255 1.00 0.00 C ATOM 259 CD GLN A 17 0.237 -5.900 4.977 1.00 0.00 C ATOM 260 OE1 GLN A 17 0.621 -7.060 4.837 1.00 0.00 O ATOM 261 NE2 GLN A 17 -1.034 -5.616 4.890 1.00 0.00 N ATOM 0 H GLN A 17 1.099 -2.711 1.905 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.484 -3.130 4.147 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.352 -4.612 3.103 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.521 -3.625 3.958 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.174 -5.207 5.619 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.857 -4.130 6.039 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.351 -4.653 5.006 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.711 -6.357 4.706 1.00 0.00 H new ATOM 270 N LYS A 18 2.043 -1.065 4.702 1.00 0.00 N ATOM 271 CA LYS A 18 2.535 -0.048 5.624 1.00 0.00 C ATOM 272 C LYS A 18 1.503 1.061 5.800 1.00 0.00 C ATOM 273 O LYS A 18 1.293 1.554 6.908 1.00 0.00 O ATOM 274 CB LYS A 18 3.842 0.546 5.097 1.00 0.00 C ATOM 275 CG LYS A 18 5.018 -0.322 5.549 1.00 0.00 C ATOM 276 CD LYS A 18 4.851 -1.738 4.994 1.00 0.00 C ATOM 277 CE LYS A 18 6.196 -2.466 5.036 1.00 0.00 C ATOM 278 NZ LYS A 18 6.973 -2.145 3.805 1.00 0.00 N ATOM 0 H LYS A 18 2.612 -1.192 3.865 1.00 0.00 H new ATOM 0 HA LYS A 18 2.714 -0.518 6.591 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.815 0.602 4.009 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.965 1.564 5.466 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.957 0.108 5.200 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.066 -0.350 6.638 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.112 -2.284 5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.480 -1.697 3.970 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.757 -2.166 5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.037 -3.542 5.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.706 -2.869 3.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.333 -2.129 2.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.423 -1.213 3.912 1.00 0.00 H new ATOM 292 N CYS A 19 0.863 1.447 4.702 1.00 0.00 N ATOM 293 CA CYS A 19 -0.145 2.499 4.745 1.00 0.00 C ATOM 294 C CYS A 19 -1.397 2.012 5.468 1.00 0.00 C ATOM 295 O CYS A 19 -2.115 2.798 6.085 1.00 0.00 O ATOM 296 CB CYS A 19 -0.507 2.935 3.323 1.00 0.00 C ATOM 297 SG CYS A 19 -0.226 4.716 3.152 1.00 0.00 S ATOM 0 H CYS A 19 1.023 1.050 3.776 1.00 0.00 H new ATOM 0 HA CYS A 19 0.266 3.349 5.290 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.097 2.389 2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.550 2.698 3.112 1.00 0.00 H new ATOM 302 N ASN A 20 -1.652 0.710 5.386 1.00 0.00 N ATOM 303 CA ASN A 20 -2.819 0.129 6.037 1.00 0.00 C ATOM 304 C ASN A 20 -2.600 0.032 7.544 1.00 0.00 C ATOM 305 O ASN A 20 -3.467 0.409 8.333 1.00 0.00 O ATOM 306 CB ASN A 20 -3.095 -1.265 5.470 1.00 0.00 C ATOM 307 CG ASN A 20 -4.557 -1.381 5.057 1.00 0.00 C ATOM 308 OD1 ASN A 20 -4.914 -1.041 3.929 1.00 0.00 O ATOM 309 ND2 ASN A 20 -5.431 -1.844 5.909 1.00 0.00 N ATOM 0 H ASN A 20 -1.071 0.042 4.879 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.676 0.775 5.846 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.450 -1.451 4.611 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.858 -2.023 6.216 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.412 -1.925 5.641 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -5.133 -2.125 6.843 1.00 0.00 H new ATOM 316 N ARG A 21 -1.436 -0.476 7.935 1.00 0.00 N ATOM 317 CA ARG A 21 -1.114 -0.617 9.350 1.00 0.00 C ATOM 318 C ARG A 21 -1.118 0.741 10.041 1.00 0.00 C ATOM 319 O ARG A 21 -1.910 0.984 10.952 1.00 0.00 O ATOM 320 CB ARG A 21 0.262 -1.269 9.510 1.00 0.00 C ATOM 321 CG ARG A 21 0.123 -2.789 9.414 1.00 0.00 C ATOM 322 CD ARG A 21 -0.130 -3.368 10.807 1.00 0.00 C ATOM 323 NE ARG A 21 1.124 -3.476 11.544 1.00 0.00 N ATOM 324 CZ ARG A 21 1.153 -3.949 12.786 1.00 0.00 C ATOM 325 NH1 ARG A 21 0.046 -4.326 13.366 1.00 0.00 N ATOM 326 NH2 ARG A 21 2.288 -4.036 13.425 1.00 0.00 N ATOM 0 H ARG A 21 -0.706 -0.794 7.298 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.872 -1.248 9.813 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.940 -0.906 8.737 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.697 -0.993 10.471 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.699 -3.048 8.746 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.028 -3.221 8.988 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.827 -2.731 11.352 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.596 -4.350 10.721 1.00 0.00 H new ATOM 0 HE ARG A 21 1.994 -3.184 11.099 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.841 -4.258 12.866 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.068 -4.689 14.319 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.153 -3.741 12.971 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.310 -4.399 14.378 1.00 0.00 H new ATOM 340 N GLU A 22 -0.228 1.626 9.603 1.00 0.00 N ATOM 341 CA GLU A 22 -0.135 2.958 10.189 1.00 0.00 C ATOM 342 C GLU A 22 -1.510 3.617 10.242 1.00 0.00 C ATOM 343 O GLU A 22 -1.766 4.471 11.090 1.00 0.00 O ATOM 344 CB GLU A 22 0.819 3.825 9.367 1.00 0.00 C ATOM 345 CG GLU A 22 2.265 3.462 9.710 1.00 0.00 C ATOM 346 CD GLU A 22 2.532 2.001 9.362 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.077 1.145 10.102 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.187 1.761 8.363 1.00 0.00 O ATOM 0 H GLU A 22 0.435 1.446 8.849 1.00 0.00 H new ATOM 0 HA GLU A 22 0.248 2.862 11.205 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.638 3.674 8.303 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.639 4.880 9.575 1.00 0.00 H new ATOM 0 HG2 GLU A 22 2.951 4.107 9.160 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.449 3.631 10.771 1.00 0.00 H new ATOM 355 N HIS A 23 -2.388 3.214 9.331 1.00 0.00 N ATOM 356 CA HIS A 23 -3.734 3.773 9.281 1.00 0.00 C ATOM 357 C HIS A 23 -4.664 3.012 10.221 1.00 0.00 C ATOM 358 O HIS A 23 -5.886 3.135 10.135 1.00 0.00 O ATOM 359 CB HIS A 23 -4.279 3.701 7.854 1.00 0.00 C ATOM 360 CG HIS A 23 -3.636 4.774 7.017 1.00 0.00 C ATOM 361 ND1 HIS A 23 -2.290 5.088 7.126 1.00 0.00 N ATOM 362 CD2 HIS A 23 -4.140 5.613 6.056 1.00 0.00 C ATOM 363 CE1 HIS A 23 -2.034 6.077 6.251 1.00 0.00 C ATOM 364 NE2 HIS A 23 -3.128 6.435 5.573 1.00 0.00 N ATOM 0 H HIS A 23 -2.194 2.507 8.621 1.00 0.00 H new ATOM 0 HA HIS A 23 -3.686 4.815 9.598 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -4.076 2.720 7.425 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.361 3.829 7.860 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.168 5.632 5.725 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.062 6.527 6.113 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.204 7.156 4.856 1.00 0.00 H new ATOM 373 N GLY A 24 -4.077 2.229 11.121 1.00 0.00 N ATOM 374 CA GLY A 24 -4.864 1.452 12.072 1.00 0.00 C ATOM 375 C GLY A 24 -5.339 2.329 13.226 1.00 0.00 C ATOM 376 O GLY A 24 -5.736 1.826 14.278 1.00 0.00 O ATOM 0 H GLY A 24 -3.067 2.116 11.212 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.723 1.012 11.566 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.265 0.627 12.459 1.00 0.00 H new ATOM 380 N HIS A 25 -5.297 3.642 13.022 1.00 0.00 N ATOM 381 CA HIS A 25 -5.727 4.580 14.053 1.00 0.00 C ATOM 382 C HIS A 25 -7.241 4.532 14.222 1.00 0.00 C ATOM 383 O HIS A 25 -7.860 5.526 14.604 1.00 0.00 O ATOM 384 CB HIS A 25 -5.297 5.999 13.680 1.00 0.00 C ATOM 385 CG HIS A 25 -6.087 6.465 12.489 1.00 0.00 C ATOM 386 ND1 HIS A 25 -6.201 5.707 11.334 1.00 0.00 N ATOM 387 CD2 HIS A 25 -6.808 7.611 12.257 1.00 0.00 C ATOM 388 CE1 HIS A 25 -6.965 6.398 10.469 1.00 0.00 C ATOM 389 NE2 HIS A 25 -7.361 7.566 10.982 1.00 0.00 N ATOM 0 H HIS A 25 -4.972 4.078 12.159 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.259 4.296 14.995 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -5.457 6.672 14.522 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -4.231 6.020 13.454 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.927 8.424 12.958 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.226 6.051 9.480 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -7.944 8.273 10.534 1.00 0.00 H new HETATM 398 N NH2 A 26 -7.882 3.427 13.959 1.00 0.00 N TER 401 NH2 A 26