USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -45:sc= -2.4! USER MOD Single : A 9 GLN : amide:sc= -0.167 K(o=-0.17,f=-2.1!) USER MOD Single : A 10 GLN : amide:sc= -0.247 K(o=-0.25,f=-2.5!) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.58 F(o=-2.2,f=-1.6) USER MOD Single : A 13 ASN : amide:sc=-0.00203 K(o=-0.002,f=-1.1) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 161:sc= -0.409 (180deg=-1.06) USER MOD Single : A 23 HIS :FLIP no HE2:sc= -6.96! C(o=-8.3!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.425 -3.868 -5.090 1.00 1.00 N ATOM 2 CA ASP A 1 -7.146 -4.605 -3.830 1.00 1.00 C ATOM 3 C ASP A 1 -7.642 -3.825 -2.614 1.00 1.00 C ATOM 4 O ASP A 1 -7.571 -2.596 -2.587 1.00 1.00 O ATOM 5 CB ASP A 1 -5.637 -4.839 -3.729 1.00 1.00 C ATOM 6 CG ASP A 1 -5.301 -6.224 -3.211 1.00 1.00 C ATOM 7 OD1 ASP A 1 -5.657 -7.213 -3.886 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.681 -6.320 -2.132 1.00 1.00 O ATOM 0 H1 ASP A 1 -7.078 -4.421 -5.900 1.00 1.00 H new ATOM 0 H2 ASP A 1 -8.450 -3.720 -5.186 1.00 1.00 H new ATOM 0 H3 ASP A 1 -6.943 -2.947 -5.067 1.00 1.00 H new ATOM 0 HA ASP A 1 -7.675 -5.558 -3.846 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -5.184 -4.701 -4.711 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.199 -4.091 -3.068 1.00 1.00 H new ATOM 15 N PRO A 2 -8.147 -4.529 -1.587 1.00 1.00 N ATOM 16 CA PRO A 2 -8.652 -3.889 -0.369 1.00 1.00 C ATOM 17 C PRO A 2 -7.528 -3.308 0.480 1.00 1.00 C ATOM 18 O PRO A 2 -7.665 -2.227 1.048 1.00 1.00 O ATOM 19 CB PRO A 2 -9.351 -5.031 0.370 1.00 1.00 C ATOM 20 CG PRO A 2 -8.662 -6.263 -0.103 1.00 1.00 C ATOM 21 CD PRO A 2 -8.268 -5.999 -1.529 1.00 1.00 C ATOM 0 HA PRO A 2 -9.308 -3.047 -0.589 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.262 -4.917 1.450 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.416 -5.059 0.139 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.787 -6.479 0.509 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.321 -7.129 -0.035 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.328 -6.489 -1.783 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.019 -6.368 -2.228 1.00 1.00 H new ATOM 29 N CYS A 3 -6.413 -4.031 0.555 1.00 1.00 N ATOM 30 CA CYS A 3 -5.257 -3.582 1.328 1.00 1.00 C ATOM 31 C CYS A 3 -4.923 -2.132 0.996 1.00 1.00 C ATOM 32 O CYS A 3 -5.022 -1.239 1.846 1.00 1.00 O ATOM 33 CB CYS A 3 -4.050 -4.471 1.026 1.00 1.00 C ATOM 34 SG CYS A 3 -2.577 -4.101 2.033 1.00 1.00 S ATOM 0 H CYS A 3 -6.285 -4.930 0.090 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.501 -3.652 2.388 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.332 -5.512 1.184 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.791 -4.367 -0.028 1.00 1.00 H new ATOM 39 N TYR A 4 -4.543 -1.901 -0.254 1.00 1.00 N ATOM 40 CA TYR A 4 -4.216 -0.565 -0.707 1.00 1.00 C ATOM 41 C TYR A 4 -5.338 0.391 -0.359 1.00 1.00 C ATOM 42 O TYR A 4 -5.132 1.376 0.342 1.00 1.00 O ATOM 43 CB TYR A 4 -3.984 -0.547 -2.208 1.00 1.00 C ATOM 44 CG TYR A 4 -3.300 0.715 -2.676 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.174 1.195 -2.016 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.783 1.436 -3.759 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.549 2.356 -2.425 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.165 2.600 -4.171 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.049 3.055 -3.502 1.00 1.00 C ATOM 50 OH TYR A 4 -1.435 4.215 -3.911 1.00 1.00 O ATOM 0 H TYR A 4 -4.455 -2.624 -0.968 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.301 -0.251 -0.206 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.379 -1.409 -2.488 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.940 -0.649 -2.721 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.782 0.651 -1.170 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.655 1.081 -4.288 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.673 2.714 -1.904 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.554 3.152 -5.014 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.233 4.771 -3.130 1.00 1.00 H new ATOM 60 N GLU A 5 -6.531 0.083 -0.851 1.00 1.00 N ATOM 61 CA GLU A 5 -7.707 0.911 -0.588 1.00 1.00 C ATOM 62 C GLU A 5 -7.759 1.325 0.877 1.00 1.00 C ATOM 63 O GLU A 5 -8.005 2.489 1.197 1.00 1.00 O ATOM 64 CB GLU A 5 -8.986 0.163 -0.971 1.00 1.00 C ATOM 65 CG GLU A 5 -9.235 0.112 -2.469 1.00 1.00 C ATOM 66 CD GLU A 5 -9.851 1.391 -3.001 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.027 1.662 -2.682 1.00 1.00 O ATOM 68 OE2 GLU A 5 -9.156 2.122 -3.739 1.00 1.00 O ATOM 0 H GLU A 5 -6.713 -0.734 -1.435 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.632 1.811 -1.199 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.931 -0.855 -0.585 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.836 0.642 -0.486 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.293 -0.075 -2.984 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.894 -0.726 -2.696 1.00 1.00 H new ATOM 75 N VAL A 6 -7.495 0.372 1.765 1.00 1.00 N ATOM 76 CA VAL A 6 -7.486 0.653 3.192 1.00 1.00 C ATOM 77 C VAL A 6 -6.457 1.729 3.488 1.00 1.00 C ATOM 78 O VAL A 6 -6.729 2.691 4.206 1.00 1.00 O ATOM 79 CB VAL A 6 -7.166 -0.605 4.025 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.211 -0.292 5.513 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.129 -1.734 3.682 1.00 1.00 C ATOM 0 H VAL A 6 -7.286 -0.596 1.521 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.483 0.993 3.471 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.156 -0.931 3.778 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.982 -1.193 6.082 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.477 0.479 5.745 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.206 0.063 5.780 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.887 -2.613 4.280 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.150 -1.419 3.897 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.040 -1.979 2.624 1.00 1.00 H new ATOM 91 N CYS A 7 -5.279 1.573 2.895 1.00 1.00 N ATOM 92 CA CYS A 7 -4.213 2.551 3.065 1.00 1.00 C ATOM 93 C CYS A 7 -4.645 3.885 2.480 1.00 1.00 C ATOM 94 O CYS A 7 -4.703 4.891 3.180 1.00 1.00 O ATOM 95 CB CYS A 7 -2.935 2.078 2.372 1.00 1.00 C ATOM 96 SG CYS A 7 -1.402 2.749 3.093 1.00 1.00 S ATOM 0 H CYS A 7 -5.039 0.783 2.296 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.012 2.666 4.130 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.895 0.989 2.411 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.981 2.358 1.319 1.00 1.00 H new ATOM 101 N LEU A 8 -4.967 3.877 1.190 1.00 1.00 N ATOM 102 CA LEU A 8 -5.421 5.080 0.501 1.00 1.00 C ATOM 103 C LEU A 8 -6.435 5.825 1.360 1.00 1.00 C ATOM 104 O LEU A 8 -6.492 7.055 1.350 1.00 1.00 O ATOM 105 CB LEU A 8 -6.042 4.708 -0.847 1.00 1.00 C ATOM 106 CG LEU A 8 -5.105 4.838 -2.047 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.841 4.504 -3.337 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.519 6.240 -2.116 1.00 1.00 C ATOM 0 H LEU A 8 -4.922 3.047 0.599 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.565 5.732 0.326 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.400 3.680 -0.794 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.914 5.340 -1.015 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.287 4.128 -1.923 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.158 4.602 -4.181 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.214 3.481 -3.289 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.678 5.190 -3.466 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.854 6.315 -2.977 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.325 6.967 -2.216 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -3.957 6.445 -1.205 1.00 1.00 H new ATOM 120 N GLN A 9 -7.227 5.064 2.109 1.00 1.00 N ATOM 121 CA GLN A 9 -8.230 5.639 2.985 1.00 1.00 C ATOM 122 C GLN A 9 -7.586 6.187 4.255 1.00 1.00 C ATOM 123 O GLN A 9 -7.450 7.398 4.423 1.00 1.00 O ATOM 124 CB GLN A 9 -9.287 4.593 3.343 1.00 1.00 C ATOM 125 CG GLN A 9 -10.257 4.295 2.211 1.00 1.00 C ATOM 126 CD GLN A 9 -11.602 4.967 2.405 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.775 5.790 3.306 1.00 1.00 O ATOM 128 NE2 GLN A 9 -12.566 4.618 1.561 1.00 1.00 N ATOM 0 H GLN A 9 -7.190 4.045 2.123 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.712 6.462 2.457 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.787 3.669 3.635 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.849 4.939 4.210 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -9.822 4.626 1.268 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.401 3.217 2.135 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.380 3.932 0.829 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.493 5.036 1.645 1.00 1.00 H new ATOM 137 N GLN A 10 -7.191 5.282 5.144 1.00 1.00 N ATOM 138 CA GLN A 10 -6.554 5.661 6.405 1.00 1.00 C ATOM 139 C GLN A 10 -5.130 6.176 6.207 1.00 1.00 C ATOM 140 O GLN A 10 -4.353 6.246 7.161 1.00 1.00 O ATOM 141 CB GLN A 10 -6.551 4.477 7.375 1.00 1.00 C ATOM 142 CG GLN A 10 -7.878 3.739 7.438 1.00 1.00 C ATOM 143 CD GLN A 10 -8.258 3.342 8.851 1.00 1.00 C ATOM 144 OE1 GLN A 10 -7.494 3.550 9.793 1.00 1.00 O ATOM 145 NE2 GLN A 10 -9.445 2.766 9.005 1.00 1.00 N ATOM 0 H GLN A 10 -7.300 4.276 5.016 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.140 6.478 6.826 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.769 3.777 7.079 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.297 4.836 8.372 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.661 4.371 7.019 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.823 2.846 6.816 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -10.046 2.613 8.196 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.755 2.477 9.933 1.00 1.00 H new ATOM 154 N HIS A 11 -4.780 6.515 4.976 1.00 1.00 N ATOM 155 CA HIS A 11 -3.445 6.995 4.668 1.00 1.00 C ATOM 156 C HIS A 11 -3.379 7.564 3.253 1.00 1.00 C ATOM 157 O HIS A 11 -4.398 7.708 2.578 1.00 1.00 O ATOM 158 CB HIS A 11 -2.453 5.843 4.803 1.00 1.00 C ATOM 159 CG HIS A 11 -1.833 5.738 6.160 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.009 4.823 7.140 1.00 1.00 N flip ATOM 161 CD2 HIS A 11 -0.910 6.641 6.643 1.00 1.00 C flip ATOM 162 CE1 HIS A 11 -1.200 5.186 8.188 1.00 1.00 C flip ATOM 163 NE2 HIS A 11 -0.546 6.286 7.861 1.00 1.00 N flip ATOM 0 H HIS A 11 -5.406 6.466 4.172 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.192 7.791 5.368 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -2.963 4.908 4.573 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.664 5.966 4.061 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -0.542 7.504 6.108 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.113 4.658 9.126 1.00 1.00 H new ATOM 0 HE2 HIS A 11 0.126 6.778 8.450 1.00 1.00 H new ATOM 172 N GLY A 12 -2.164 7.873 2.809 1.00 1.00 N ATOM 173 CA GLY A 12 -1.964 8.409 1.476 1.00 1.00 C ATOM 174 C GLY A 12 -0.668 7.920 0.862 1.00 1.00 C ATOM 175 O GLY A 12 0.141 8.715 0.382 1.00 1.00 O ATOM 0 H GLY A 12 -1.309 7.760 3.354 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.800 8.120 0.839 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.958 9.498 1.519 1.00 1.00 H new ATOM 179 N ASN A 13 -0.466 6.606 0.892 1.00 1.00 N ATOM 180 CA ASN A 13 0.746 5.999 0.352 1.00 1.00 C ATOM 181 C ASN A 13 0.501 5.380 -1.018 1.00 1.00 C ATOM 182 O ASN A 13 -0.631 5.332 -1.501 1.00 1.00 O ATOM 183 CB ASN A 13 1.260 4.922 1.306 1.00 1.00 C ATOM 184 CG ASN A 13 2.067 5.499 2.453 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.084 6.710 2.667 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.741 4.630 3.196 1.00 1.00 N ATOM 0 H ASN A 13 -1.129 5.939 1.286 1.00 1.00 H new ATOM 0 HA ASN A 13 1.490 6.788 0.244 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.415 4.362 1.706 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.877 4.215 0.752 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.303 4.958 3.982 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.697 3.634 2.981 1.00 1.00 H new ATOM 193 N VAL A 14 1.576 4.895 -1.633 1.00 1.00 N ATOM 194 CA VAL A 14 1.494 4.266 -2.940 1.00 1.00 C ATOM 195 C VAL A 14 2.463 3.087 -3.035 1.00 1.00 C ATOM 196 O VAL A 14 2.105 1.961 -2.700 1.00 1.00 O ATOM 197 CB VAL A 14 1.770 5.277 -4.068 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.774 4.593 -5.429 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.751 6.407 -4.036 1.00 1.00 C ATOM 0 H VAL A 14 2.517 4.928 -1.241 1.00 1.00 H new ATOM 0 HA VAL A 14 0.477 3.893 -3.063 1.00 1.00 H new ATOM 0 HB VAL A 14 2.760 5.702 -3.904 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.971 5.331 -6.207 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.550 3.828 -5.449 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.803 4.130 -5.606 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.963 7.111 -4.841 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.251 5.997 -4.167 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.810 6.923 -3.078 1.00 1.00 H new ATOM 209 N LYS A 15 3.688 3.347 -3.484 1.00 1.00 N ATOM 210 CA LYS A 15 4.686 2.295 -3.609 1.00 1.00 C ATOM 211 C LYS A 15 5.082 1.754 -2.240 1.00 1.00 C ATOM 212 O LYS A 15 5.460 0.591 -2.107 1.00 1.00 O ATOM 213 CB LYS A 15 5.923 2.818 -4.345 1.00 1.00 C ATOM 214 CG LYS A 15 5.650 3.215 -5.788 1.00 1.00 C ATOM 215 CD LYS A 15 5.532 4.725 -5.938 1.00 1.00 C ATOM 216 CE LYS A 15 5.445 5.135 -7.400 1.00 1.00 C ATOM 217 NZ LYS A 15 6.305 6.314 -7.698 1.00 1.00 N ATOM 0 H LYS A 15 4.010 4.273 -3.765 1.00 1.00 H new ATOM 0 HA LYS A 15 4.248 1.481 -4.187 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.317 3.681 -3.808 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.697 2.051 -4.328 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.453 2.847 -6.426 1.00 1.00 H new ATOM 0 HG3 LYS A 15 4.729 2.741 -6.129 1.00 1.00 H new ATOM 0 HD2 LYS A 15 4.647 5.076 -5.407 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.393 5.206 -5.475 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.745 4.298 -8.030 1.00 1.00 H new ATOM 0 HE3 LYS A 15 4.410 5.368 -7.651 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.218 6.562 -8.704 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.003 7.120 -7.115 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 7.296 6.084 -7.483 1.00 1.00 H new ATOM 231 N GLU A 16 4.989 2.605 -1.222 1.00 1.00 N ATOM 232 CA GLU A 16 5.334 2.208 0.137 1.00 1.00 C ATOM 233 C GLU A 16 4.333 1.186 0.669 1.00 1.00 C ATOM 234 O GLU A 16 4.708 0.083 1.068 1.00 1.00 O ATOM 235 CB GLU A 16 5.369 3.430 1.055 1.00 1.00 C ATOM 236 CG GLU A 16 6.639 4.255 0.924 1.00 1.00 C ATOM 237 CD GLU A 16 6.949 5.051 2.176 1.00 1.00 C ATOM 238 OE1 GLU A 16 7.273 4.429 3.209 1.00 1.00 O ATOM 239 OE2 GLU A 16 6.869 6.297 2.124 1.00 1.00 O ATOM 0 H GLU A 16 4.678 3.572 -1.313 1.00 1.00 H new ATOM 0 HA GLU A 16 6.323 1.751 0.118 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.510 4.064 0.835 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.265 3.100 2.089 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.476 3.593 0.702 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.539 4.937 0.080 1.00 1.00 H new ATOM 246 N CYS A 17 3.058 1.562 0.672 1.00 1.00 N ATOM 247 CA CYS A 17 2.008 0.675 1.154 1.00 1.00 C ATOM 248 C CYS A 17 1.804 -0.495 0.202 1.00 1.00 C ATOM 249 O CYS A 17 1.572 -1.620 0.633 1.00 1.00 O ATOM 250 CB CYS A 17 0.700 1.442 1.321 1.00 1.00 C ATOM 251 SG CYS A 17 -0.086 1.211 2.952 1.00 1.00 S ATOM 0 H CYS A 17 2.729 2.471 0.347 1.00 1.00 H new ATOM 0 HA CYS A 17 2.318 0.283 2.123 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.890 2.504 1.167 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.003 1.127 0.544 1.00 1.00 H new ATOM 256 N GLU A 18 1.895 -0.222 -1.096 1.00 1.00 N ATOM 257 CA GLU A 18 1.722 -1.255 -2.102 1.00 1.00 C ATOM 258 C GLU A 18 2.694 -2.405 -1.870 1.00 1.00 C ATOM 259 O GLU A 18 2.300 -3.572 -1.834 1.00 1.00 O ATOM 260 CB GLU A 18 1.945 -0.663 -3.490 1.00 1.00 C ATOM 261 CG GLU A 18 0.730 0.053 -4.046 1.00 1.00 C ATOM 262 CD GLU A 18 0.048 -0.726 -5.155 1.00 1.00 C ATOM 263 OE1 GLU A 18 -0.426 -1.849 -4.885 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.010 -0.213 -6.291 1.00 1.00 O ATOM 0 H GLU A 18 2.088 0.706 -1.472 1.00 1.00 H new ATOM 0 HA GLU A 18 0.706 -1.643 -2.029 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.781 0.036 -3.448 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.231 -1.461 -4.175 1.00 1.00 H new ATOM 0 HG2 GLU A 18 0.017 0.230 -3.240 1.00 1.00 H new ATOM 0 HG3 GLU A 18 1.031 1.030 -4.425 1.00 1.00 H new ATOM 271 N GLU A 19 3.967 -2.063 -1.720 1.00 1.00 N ATOM 272 CA GLU A 19 5.008 -3.059 -1.495 1.00 1.00 C ATOM 273 C GLU A 19 4.884 -3.687 -0.109 1.00 1.00 C ATOM 274 O GLU A 19 5.025 -4.901 0.048 1.00 1.00 O ATOM 275 CB GLU A 19 6.394 -2.428 -1.668 1.00 1.00 C ATOM 276 CG GLU A 19 6.804 -1.521 -0.519 1.00 1.00 C ATOM 277 CD GLU A 19 8.186 -0.929 -0.706 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.347 -0.064 -1.594 1.00 1.00 O ATOM 279 OE2 GLU A 19 9.110 -1.331 0.033 1.00 1.00 O ATOM 0 H GLU A 19 4.305 -1.101 -1.750 1.00 1.00 H new ATOM 0 HA GLU A 19 4.882 -3.849 -2.235 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.134 -3.222 -1.773 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.408 -1.854 -2.594 1.00 1.00 H new ATOM 0 HG2 GLU A 19 6.078 -0.714 -0.421 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.779 -2.087 0.412 1.00 1.00 H new ATOM 286 N ALA A 20 4.628 -2.855 0.896 1.00 1.00 N ATOM 287 CA ALA A 20 4.493 -3.335 2.269 1.00 1.00 C ATOM 288 C ALA A 20 3.072 -3.800 2.574 1.00 1.00 C ATOM 289 O ALA A 20 2.748 -4.110 3.721 1.00 1.00 O ATOM 290 CB ALA A 20 4.912 -2.248 3.248 1.00 1.00 C ATOM 0 H ALA A 20 4.510 -1.848 0.787 1.00 1.00 H new ATOM 0 HA ALA A 20 5.151 -4.197 2.382 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.807 -2.617 4.268 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.951 -1.975 3.066 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.278 -1.372 3.112 1.00 1.00 H new ATOM 296 N CYS A 21 2.227 -3.859 1.550 1.00 1.00 N ATOM 297 CA CYS A 21 0.855 -4.299 1.730 1.00 1.00 C ATOM 298 C CYS A 21 0.826 -5.796 2.009 1.00 1.00 C ATOM 299 O CYS A 21 -0.009 -6.283 2.772 1.00 1.00 O ATOM 300 CB CYS A 21 0.035 -3.970 0.483 1.00 1.00 C ATOM 301 SG CYS A 21 -1.440 -2.949 0.808 1.00 1.00 S ATOM 0 H CYS A 21 2.470 -3.608 0.592 1.00 1.00 H new ATOM 0 HA CYS A 21 0.417 -3.777 2.581 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.673 -3.450 -0.231 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -0.278 -4.901 0.011 1.00 1.00 H new ATOM 306 N LYS A 22 1.750 -6.518 1.385 1.00 1.00 N ATOM 307 CA LYS A 22 1.852 -7.952 1.554 1.00 1.00 C ATOM 308 C LYS A 22 2.676 -8.305 2.796 1.00 1.00 C ATOM 309 O LYS A 22 2.687 -9.455 3.232 1.00 1.00 O ATOM 310 CB LYS A 22 2.470 -8.567 0.293 1.00 1.00 C ATOM 311 CG LYS A 22 3.951 -8.903 0.408 1.00 1.00 C ATOM 312 CD LYS A 22 4.463 -9.594 -0.845 1.00 1.00 C ATOM 313 CE LYS A 22 5.822 -10.238 -0.611 1.00 1.00 C ATOM 314 NZ LYS A 22 5.870 -10.983 0.677 1.00 1.00 N ATOM 0 H LYS A 22 2.444 -6.122 0.751 1.00 1.00 H new ATOM 0 HA LYS A 22 0.854 -8.364 1.701 1.00 1.00 H new ATOM 0 HB2 LYS A 22 1.923 -9.477 0.044 1.00 1.00 H new ATOM 0 HB3 LYS A 22 2.332 -7.875 -0.537 1.00 1.00 H new ATOM 0 HG2 LYS A 22 4.520 -7.990 0.580 1.00 1.00 H new ATOM 0 HG3 LYS A 22 4.113 -9.547 1.272 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.748 -10.354 -1.160 1.00 1.00 H new ATOM 0 HD3 LYS A 22 4.537 -8.870 -1.657 1.00 1.00 H new ATOM 0 HE2 LYS A 22 6.047 -10.918 -1.432 1.00 1.00 H new ATOM 0 HE3 LYS A 22 6.594 -9.468 -0.614 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.662 -11.657 0.659 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 6.003 -10.313 1.461 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.978 -11.501 0.812 1.00 1.00 H new ATOM 328 N HIS A 23 3.371 -7.309 3.356 1.00 1.00 N ATOM 329 CA HIS A 23 4.197 -7.502 4.535 1.00 1.00 C ATOM 330 C HIS A 23 3.551 -8.461 5.540 1.00 1.00 C ATOM 331 O HIS A 23 2.331 -8.629 5.553 1.00 1.00 O ATOM 332 CB HIS A 23 4.459 -6.142 5.177 1.00 1.00 C ATOM 333 CG HIS A 23 3.297 -5.596 5.950 1.00 1.00 C ATOM 334 ND1 HIS A 23 1.971 -5.857 5.860 1.00 1.00 N flip ATOM 335 CD2 HIS A 23 3.433 -4.656 6.950 1.00 1.00 C flip ATOM 336 CE1 HIS A 23 1.337 -5.077 6.796 1.00 1.00 C flip ATOM 337 NE2 HIS A 23 2.241 -4.362 7.440 1.00 1.00 N flip ATOM 0 H HIS A 23 3.372 -6.353 3.000 1.00 1.00 H new ATOM 0 HA HIS A 23 5.138 -7.959 4.231 1.00 1.00 H new ATOM 0 HB2 HIS A 23 5.317 -6.226 5.843 1.00 1.00 H new ATOM 0 HB3 HIS A 23 4.729 -5.430 4.397 1.00 1.00 H new ATOM 0 HD1 HIS A 23 1.526 -6.511 5.217 1.00 1.00 H new ATOM 0 HD2 HIS A 23 4.367 -4.227 7.281 1.00 1.00 H new ATOM 0 HE1 HIS A 23 0.272 -5.053 6.976 1.00 1.00 H new ATOM 346 N PRO A 24 4.369 -9.108 6.388 1.00 1.00 N ATOM 347 CA PRO A 24 3.881 -10.057 7.389 1.00 1.00 C ATOM 348 C PRO A 24 3.272 -9.368 8.599 1.00 1.00 C ATOM 349 O PRO A 24 3.949 -9.110 9.593 1.00 1.00 O ATOM 350 CB PRO A 24 5.136 -10.817 7.793 1.00 1.00 C ATOM 351 CG PRO A 24 6.246 -9.844 7.589 1.00 1.00 C ATOM 352 CD PRO A 24 5.835 -8.968 6.432 1.00 1.00 C ATOM 0 HA PRO A 24 3.086 -10.689 6.993 1.00 1.00 H new ATOM 0 HB2 PRO A 24 5.083 -11.146 8.831 1.00 1.00 H new ATOM 0 HB3 PRO A 24 5.273 -11.709 7.182 1.00 1.00 H new ATOM 0 HG2 PRO A 24 6.411 -9.249 8.487 1.00 1.00 H new ATOM 0 HG3 PRO A 24 7.181 -10.361 7.372 1.00 1.00 H new ATOM 0 HD2 PRO A 24 6.133 -7.931 6.589 1.00 1.00 H new ATOM 0 HD3 PRO A 24 6.296 -9.294 5.500 1.00 1.00 H new ATOM 360 N VAL A 25 1.987 -9.082 8.501 1.00 1.00 N ATOM 361 CA VAL A 25 1.260 -8.431 9.568 1.00 1.00 C ATOM 362 C VAL A 25 -0.205 -8.860 9.573 1.00 1.00 C ATOM 363 O VAL A 25 -0.632 -9.625 10.438 1.00 1.00 O ATOM 364 CB VAL A 25 1.351 -6.900 9.443 1.00 1.00 C ATOM 365 CG1 VAL A 25 0.520 -6.213 10.520 1.00 1.00 C ATOM 366 CG2 VAL A 25 2.800 -6.447 9.509 1.00 1.00 C ATOM 0 H VAL A 25 1.421 -9.295 7.680 1.00 1.00 H new ATOM 0 HA VAL A 25 1.719 -8.735 10.509 1.00 1.00 H new ATOM 0 HB VAL A 25 0.944 -6.613 8.473 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.602 -5.132 10.409 1.00 1.00 H new ATOM 0 HG12 VAL A 25 -0.524 -6.510 10.419 1.00 1.00 H new ATOM 0 HG13 VAL A 25 0.887 -6.505 11.504 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.846 -5.362 9.419 1.00 1.00 H new ATOM 0 HG22 VAL A 25 3.233 -6.751 10.462 1.00 1.00 H new ATOM 0 HG23 VAL A 25 3.361 -6.903 8.693 1.00 1.00 H new ATOM 376 N GLU A 26 -0.968 -8.362 8.600 1.00 1.00 N ATOM 377 CA GLU A 26 -2.390 -8.684 8.479 1.00 1.00 C ATOM 378 C GLU A 26 -3.083 -8.687 9.841 1.00 1.00 C ATOM 379 O GLU A 26 -2.601 -7.981 10.750 1.00 1.00 O ATOM 380 CB GLU A 26 -2.576 -10.041 7.791 1.00 1.00 C ATOM 381 CG GLU A 26 -2.088 -11.225 8.613 1.00 1.00 C ATOM 382 CD GLU A 26 -0.650 -11.598 8.303 1.00 1.00 C ATOM 383 OE1 GLU A 26 0.045 -10.791 7.651 1.00 1.00 O ATOM 384 OE2 GLU A 26 -0.221 -12.696 8.716 1.00 1.00 O ATOM 385 OXT GLU A 26 -4.102 -9.395 9.985 1.00 1.00 O ATOM 0 H GLU A 26 -0.622 -7.729 7.879 1.00 1.00 H new ATOM 0 HA GLU A 26 -2.852 -7.908 7.868 1.00 1.00 H new ATOM 0 HB2 GLU A 26 -3.633 -10.180 7.565 1.00 1.00 H new ATOM 0 HB3 GLU A 26 -2.045 -10.030 6.839 1.00 1.00 H new ATOM 0 HG2 GLU A 26 -2.177 -10.988 9.673 1.00 1.00 H new ATOM 0 HG3 GLU A 26 -2.731 -12.084 8.423 1.00 1.00 H new TER 392 GLU A 26