USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 212 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 THR N :NH3+ -132:sc= -0.808 (180deg=-3.76!) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.112 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.2 X(o=-0.2,f=-0.18) USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00618) USER MOD Single : A 9 THR OG1 : rot 86:sc= 0.37 USER MOD Single : A 15 MET CE :methyl -179:sc= 0 (180deg=-0.00661) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -164:sc=-0.00328 (180deg=-0.0917) USER MOD Single : A 24 ASN : amide:sc=-0.00673 X(o=-0.0067,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 31 THR OG1 : rot 8:sc= 0.237 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.343 2.409 -2.900 1.00 0.00 N ATOM 2 CA THR A 1 -8.692 1.192 -2.327 1.00 0.00 C ATOM 3 C THR A 1 -7.472 1.549 -1.466 1.00 0.00 C ATOM 4 O THR A 1 -7.414 1.169 -0.297 1.00 0.00 O ATOM 5 CB THR A 1 -8.282 0.239 -3.463 1.00 0.00 C ATOM 6 OG1 THR A 1 -8.871 0.625 -4.698 1.00 0.00 O ATOM 7 CG2 THR A 1 -8.661 -1.207 -3.196 1.00 0.00 C ATOM 0 H1 THR A 1 -10.370 2.361 -2.741 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.960 3.258 -2.437 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.153 2.456 -3.921 1.00 0.00 H new ATOM 0 HA THR A 1 -9.415 0.698 -1.678 1.00 0.00 H new ATOM 0 HB THR A 1 -7.196 0.311 -3.516 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.592 0.003 -5.402 1.00 0.00 H new ATOM 0 HG21 THR A 1 -8.344 -1.827 -4.035 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.170 -1.550 -2.285 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.742 -1.284 -3.076 1.00 0.00 H new ATOM 17 N PRO A 2 -6.480 2.287 -2.022 1.00 0.00 N ATOM 18 CA PRO A 2 -5.269 2.677 -1.281 1.00 0.00 C ATOM 19 C PRO A 2 -5.468 3.921 -0.416 1.00 0.00 C ATOM 20 O PRO A 2 -4.605 4.799 -0.360 1.00 0.00 O ATOM 21 CB PRO A 2 -4.270 2.952 -2.403 1.00 0.00 C ATOM 22 CG PRO A 2 -5.105 3.475 -3.521 1.00 0.00 C ATOM 23 CD PRO A 2 -6.448 2.796 -3.411 1.00 0.00 C ATOM 0 HA PRO A 2 -4.955 1.909 -0.574 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.517 3.678 -2.096 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.739 2.046 -2.694 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -5.211 4.558 -3.451 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.641 3.262 -4.484 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -7.264 3.493 -3.599 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.547 1.987 -4.135 1.00 0.00 H new ATOM 31 N TYR A 3 -6.600 3.975 0.276 1.00 0.00 N ATOM 32 CA TYR A 3 -6.906 5.087 1.158 1.00 0.00 C ATOM 33 C TYR A 3 -6.524 4.731 2.592 1.00 0.00 C ATOM 34 O TYR A 3 -5.692 5.404 3.200 1.00 0.00 O ATOM 35 CB TYR A 3 -8.390 5.447 1.071 1.00 0.00 C ATOM 36 CG TYR A 3 -8.672 6.638 0.182 1.00 0.00 C ATOM 37 CD1 TYR A 3 -8.270 7.917 0.549 1.00 0.00 C ATOM 38 CD2 TYR A 3 -9.337 6.483 -1.029 1.00 0.00 C ATOM 39 CE1 TYR A 3 -8.524 9.006 -0.262 1.00 0.00 C ATOM 40 CE2 TYR A 3 -9.594 7.567 -1.846 1.00 0.00 C ATOM 41 CZ TYR A 3 -9.186 8.827 -1.459 1.00 0.00 C ATOM 42 OH TYR A 3 -9.439 9.910 -2.270 1.00 0.00 O ATOM 0 H TYR A 3 -7.323 3.256 0.240 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.327 5.956 0.845 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.943 4.586 0.697 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.764 5.655 2.073 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.750 8.062 1.484 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.658 5.499 -1.336 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.206 9.993 0.040 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.112 7.429 -2.784 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.912 9.612 -3.075 1.00 0.00 H new ATOM 52 N PRO A 4 -7.119 3.652 3.152 1.00 0.00 N ATOM 53 CA PRO A 4 -6.834 3.202 4.505 1.00 0.00 C ATOM 54 C PRO A 4 -5.756 2.112 4.568 1.00 0.00 C ATOM 55 O PRO A 4 -5.561 1.496 5.617 1.00 0.00 O ATOM 56 CB PRO A 4 -8.185 2.640 4.931 1.00 0.00 C ATOM 57 CG PRO A 4 -8.758 2.048 3.681 1.00 0.00 C ATOM 58 CD PRO A 4 -8.122 2.775 2.515 1.00 0.00 C ATOM 0 HA PRO A 4 -6.441 3.999 5.136 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.073 1.887 5.711 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.831 3.421 5.332 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -8.549 0.979 3.629 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.842 2.162 3.662 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -7.659 2.080 1.815 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -8.858 3.351 1.953 1.00 0.00 H new ATOM 66 N VAL A 5 -5.055 1.868 3.451 1.00 0.00 N ATOM 67 CA VAL A 5 -4.012 0.847 3.429 1.00 0.00 C ATOM 68 C VAL A 5 -2.647 1.470 3.694 1.00 0.00 C ATOM 69 O VAL A 5 -2.046 2.081 2.812 1.00 0.00 O ATOM 70 CB VAL A 5 -3.970 0.064 2.093 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.838 -1.430 2.356 1.00 0.00 C ATOM 72 CG2 VAL A 5 -5.203 0.350 1.243 1.00 0.00 C ATOM 0 H VAL A 5 -5.192 2.358 2.567 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.257 0.139 4.220 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.096 0.400 1.536 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.810 -1.965 1.407 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.918 -1.622 2.908 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.691 -1.773 2.941 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.143 -0.215 0.313 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.098 0.054 1.790 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.251 1.416 1.018 1.00 0.00 H new ATOM 82 N ASN A 6 -2.170 1.309 4.923 1.00 0.00 N ATOM 83 CA ASN A 6 -0.873 1.849 5.328 1.00 0.00 C ATOM 84 C ASN A 6 0.238 0.836 5.078 1.00 0.00 C ATOM 85 O ASN A 6 -0.029 -0.348 4.859 1.00 0.00 O ATOM 86 CB ASN A 6 -0.884 2.259 6.805 1.00 0.00 C ATOM 87 CG ASN A 6 -1.397 1.160 7.722 1.00 0.00 C ATOM 88 OD1 ASN A 6 -0.653 0.254 8.096 1.00 0.00 O ATOM 89 ND2 ASN A 6 -2.672 1.235 8.089 1.00 0.00 N ATOM 0 H ASN A 6 -2.663 0.807 5.661 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.682 2.736 4.724 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.126 2.535 7.107 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.506 3.146 6.926 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.068 0.524 8.704 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.254 2.003 7.756 1.00 0.00 H new ATOM 96 N CYS A 7 1.486 1.305 5.114 1.00 0.00 N ATOM 97 CA CYS A 7 2.638 0.424 4.892 1.00 0.00 C ATOM 98 C CYS A 7 3.969 1.158 5.058 1.00 0.00 C ATOM 99 O CYS A 7 4.010 2.377 5.245 1.00 0.00 O ATOM 100 CB CYS A 7 2.593 -0.196 3.486 1.00 0.00 C ATOM 101 SG CYS A 7 2.265 1.002 2.150 1.00 0.00 S ATOM 0 H CYS A 7 1.726 2.280 5.293 1.00 0.00 H new ATOM 0 HA CYS A 7 2.573 -0.358 5.648 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.544 -0.691 3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.822 -0.966 3.465 1.00 0.00 H new ATOM 106 N LYS A 8 5.053 0.389 4.958 1.00 0.00 N ATOM 107 CA LYS A 8 6.408 0.916 5.059 1.00 0.00 C ATOM 108 C LYS A 8 7.177 0.596 3.773 1.00 0.00 C ATOM 109 O LYS A 8 7.786 1.479 3.168 1.00 0.00 O ATOM 110 CB LYS A 8 7.126 0.326 6.278 1.00 0.00 C ATOM 111 CG LYS A 8 6.298 0.380 7.555 1.00 0.00 C ATOM 112 CD LYS A 8 7.157 0.692 8.771 1.00 0.00 C ATOM 113 CE LYS A 8 6.302 0.997 9.994 1.00 0.00 C ATOM 114 NZ LYS A 8 5.706 2.364 9.941 1.00 0.00 N ATOM 0 H LYS A 8 5.013 -0.619 4.804 1.00 0.00 H new ATOM 0 HA LYS A 8 6.362 1.997 5.187 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.389 -0.711 6.068 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.060 0.866 6.436 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.522 1.139 7.454 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.793 -0.575 7.702 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.810 -0.155 8.984 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.801 1.544 8.554 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.504 0.258 10.071 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.911 0.903 10.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.175 2.545 10.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.464 3.070 9.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.063 2.431 9.126 1.00 0.00 H new ATOM 128 N THR A 9 7.114 -0.672 3.351 1.00 0.00 N ATOM 129 CA THR A 9 7.771 -1.124 2.125 1.00 0.00 C ATOM 130 C THR A 9 6.723 -1.499 1.067 1.00 0.00 C ATOM 131 O THR A 9 5.521 -1.330 1.289 1.00 0.00 O ATOM 132 CB THR A 9 8.698 -2.317 2.408 1.00 0.00 C ATOM 133 OG1 THR A 9 9.152 -2.308 3.750 1.00 0.00 O ATOM 134 CG2 THR A 9 9.923 -2.342 1.521 1.00 0.00 C ATOM 0 H THR A 9 6.610 -1.407 3.847 1.00 0.00 H new ATOM 0 HA THR A 9 8.379 -0.305 1.741 1.00 0.00 H new ATOM 0 HB THR A 9 8.091 -3.199 2.204 1.00 0.00 H new ATOM 0 HG1 THR A 9 8.496 -2.760 4.320 1.00 0.00 H new ATOM 0 HG21 THR A 9 10.536 -3.208 1.771 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.615 -2.404 0.477 1.00 0.00 H new ATOM 0 HG23 THR A 9 10.502 -1.431 1.675 1.00 0.00 H new ATOM 142 N ASP A 10 7.181 -1.995 -0.084 1.00 0.00 N ATOM 143 CA ASP A 10 6.284 -2.378 -1.178 1.00 0.00 C ATOM 144 C ASP A 10 5.277 -3.452 -0.751 1.00 0.00 C ATOM 145 O ASP A 10 4.067 -3.215 -0.743 1.00 0.00 O ATOM 146 CB ASP A 10 7.096 -2.880 -2.380 1.00 0.00 C ATOM 147 CG ASP A 10 6.493 -2.461 -3.706 1.00 0.00 C ATOM 148 OD1 ASP A 10 6.668 -1.286 -4.094 1.00 0.00 O ATOM 149 OD2 ASP A 10 5.844 -3.308 -4.356 1.00 0.00 O ATOM 0 H ASP A 10 8.170 -2.141 -0.284 1.00 0.00 H new ATOM 0 HA ASP A 10 5.722 -1.488 -1.459 1.00 0.00 H new ATOM 0 HB2 ASP A 10 8.114 -2.498 -2.311 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.160 -3.967 -2.342 1.00 0.00 H new ATOM 154 N ARG A 11 5.782 -4.635 -0.408 1.00 0.00 N ATOM 155 CA ARG A 11 4.927 -5.756 0.001 1.00 0.00 C ATOM 156 C ARG A 11 4.268 -5.542 1.374 1.00 0.00 C ATOM 157 O ARG A 11 3.570 -6.430 1.868 1.00 0.00 O ATOM 158 CB ARG A 11 5.737 -7.057 0.006 1.00 0.00 C ATOM 159 CG ARG A 11 6.390 -7.376 -1.332 1.00 0.00 C ATOM 160 CD ARG A 11 7.856 -6.964 -1.354 1.00 0.00 C ATOM 161 NE ARG A 11 8.194 -6.189 -2.551 1.00 0.00 N ATOM 162 CZ ARG A 11 9.442 -5.894 -2.924 1.00 0.00 C ATOM 163 NH1 ARG A 11 10.481 -6.300 -2.196 1.00 0.00 N ATOM 164 NH2 ARG A 11 9.652 -5.187 -4.030 1.00 0.00 N ATOM 0 H ARG A 11 6.780 -4.846 -0.404 1.00 0.00 H new ATOM 0 HA ARG A 11 4.120 -5.820 -0.729 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.510 -6.990 0.771 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.082 -7.882 0.286 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.309 -8.445 -1.531 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.855 -6.861 -2.130 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.079 -6.373 -0.466 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.483 -7.855 -1.311 1.00 0.00 H new ATOM 0 HE ARG A 11 7.428 -5.854 -3.136 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.327 -6.841 -1.345 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.430 -6.070 -2.489 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.861 -4.871 -4.591 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.604 -4.960 -4.317 1.00 0.00 H new ATOM 178 N ASP A 12 4.445 -4.360 1.972 1.00 0.00 N ATOM 179 CA ASP A 12 3.827 -4.064 3.261 1.00 0.00 C ATOM 180 C ASP A 12 2.354 -3.773 3.056 1.00 0.00 C ATOM 181 O ASP A 12 1.522 -4.070 3.914 1.00 0.00 O ATOM 182 CB ASP A 12 4.504 -2.875 3.937 1.00 0.00 C ATOM 183 CG ASP A 12 5.575 -3.304 4.919 1.00 0.00 C ATOM 184 OD1 ASP A 12 6.666 -3.714 4.466 1.00 0.00 O ATOM 185 OD2 ASP A 12 5.325 -3.226 6.140 1.00 0.00 O ATOM 0 H ASP A 12 5.006 -3.601 1.586 1.00 0.00 H new ATOM 0 HA ASP A 12 3.946 -4.931 3.910 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.948 -2.232 3.177 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.754 -2.281 4.458 1.00 0.00 H new ATOM 190 N CYS A 13 2.042 -3.210 1.893 1.00 0.00 N ATOM 191 CA CYS A 13 0.673 -2.899 1.539 1.00 0.00 C ATOM 192 C CYS A 13 0.037 -4.072 0.787 1.00 0.00 C ATOM 193 O CYS A 13 -0.940 -3.889 0.062 1.00 0.00 O ATOM 194 CB CYS A 13 0.628 -1.635 0.682 1.00 0.00 C ATOM 195 SG CYS A 13 -0.650 -0.445 1.185 1.00 0.00 S ATOM 0 H CYS A 13 2.728 -2.961 1.180 1.00 0.00 H new ATOM 0 HA CYS A 13 0.106 -2.725 2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.601 -1.146 0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.457 -1.919 -0.357 1.00 0.00 H new ATOM 200 N VAL A 14 0.597 -5.279 0.969 1.00 0.00 N ATOM 201 CA VAL A 14 0.079 -6.477 0.312 1.00 0.00 C ATOM 202 C VAL A 14 -1.430 -6.634 0.541 1.00 0.00 C ATOM 203 O VAL A 14 -2.130 -7.213 -0.293 1.00 0.00 O ATOM 204 CB VAL A 14 0.821 -7.746 0.790 1.00 0.00 C ATOM 205 CG1 VAL A 14 0.372 -8.152 2.188 1.00 0.00 C ATOM 206 CG2 VAL A 14 0.628 -8.882 -0.204 1.00 0.00 C ATOM 0 H VAL A 14 1.407 -5.445 1.566 1.00 0.00 H new ATOM 0 HA VAL A 14 0.254 -6.355 -0.757 1.00 0.00 H new ATOM 0 HB VAL A 14 1.886 -7.519 0.843 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.911 -9.047 2.498 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.582 -7.342 2.887 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.699 -8.357 2.181 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.157 -9.767 0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.434 -9.107 -0.297 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.023 -8.586 -1.176 1.00 0.00 H new ATOM 216 N MET A 15 -1.929 -6.091 1.658 1.00 0.00 N ATOM 217 CA MET A 15 -3.357 -6.147 1.971 1.00 0.00 C ATOM 218 C MET A 15 -4.176 -5.505 0.845 1.00 0.00 C ATOM 219 O MET A 15 -5.348 -5.836 0.653 1.00 0.00 O ATOM 220 CB MET A 15 -3.646 -5.438 3.298 1.00 0.00 C ATOM 221 CG MET A 15 -3.013 -6.116 4.504 1.00 0.00 C ATOM 222 SD MET A 15 -3.765 -5.609 6.063 1.00 0.00 S ATOM 223 CE MET A 15 -3.300 -3.880 6.119 1.00 0.00 C ATOM 0 H MET A 15 -1.364 -5.609 2.357 1.00 0.00 H new ATOM 0 HA MET A 15 -3.645 -7.194 2.065 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.284 -4.412 3.238 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.725 -5.387 3.445 1.00 0.00 H new ATOM 0 HG2 MET A 15 -3.103 -7.197 4.397 1.00 0.00 H new ATOM 0 HG3 MET A 15 -1.948 -5.886 4.527 1.00 0.00 H new ATOM 0 HE1 MET A 15 -3.678 -3.431 7.037 1.00 0.00 H new ATOM 0 HE2 MET A 15 -2.214 -3.794 6.094 1.00 0.00 H new ATOM 0 HE3 MET A 15 -3.725 -3.361 5.260 1.00 0.00 H new ATOM 233 N CYS A 16 -3.544 -4.593 0.097 1.00 0.00 N ATOM 234 CA CYS A 16 -4.198 -3.912 -1.015 1.00 0.00 C ATOM 235 C CYS A 16 -4.127 -4.766 -2.284 1.00 0.00 C ATOM 236 O CYS A 16 -5.120 -4.898 -3.001 1.00 0.00 O ATOM 237 CB CYS A 16 -3.536 -2.550 -1.262 1.00 0.00 C ATOM 238 SG CYS A 16 -4.608 -1.336 -2.101 1.00 0.00 S ATOM 0 H CYS A 16 -2.575 -4.312 0.247 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.246 -3.757 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.217 -2.136 -0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.638 -2.699 -1.861 1.00 0.00 H new ATOM 243 N GLY A 17 -2.956 -5.349 -2.556 1.00 0.00 N ATOM 244 CA GLY A 17 -2.805 -6.183 -3.739 1.00 0.00 C ATOM 245 C GLY A 17 -1.485 -6.937 -3.782 1.00 0.00 C ATOM 246 O GLY A 17 -0.751 -6.985 -2.792 1.00 0.00 O ATOM 0 H GLY A 17 -2.117 -5.259 -1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.626 -6.900 -3.776 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.887 -5.558 -4.628 1.00 0.00 H new ATOM 250 N LEU A 18 -1.188 -7.521 -4.941 1.00 0.00 N ATOM 251 CA LEU A 18 0.045 -8.277 -5.143 1.00 0.00 C ATOM 252 C LEU A 18 1.159 -7.377 -5.673 1.00 0.00 C ATOM 253 O LEU A 18 1.415 -7.320 -6.878 1.00 0.00 O ATOM 254 CB LEU A 18 -0.182 -9.466 -6.086 1.00 0.00 C ATOM 255 CG LEU A 18 -1.028 -9.176 -7.331 1.00 0.00 C ATOM 256 CD1 LEU A 18 -0.440 -9.873 -8.549 1.00 0.00 C ATOM 257 CD2 LEU A 18 -2.472 -9.608 -7.111 1.00 0.00 C ATOM 0 H LEU A 18 -1.792 -7.484 -5.762 1.00 0.00 H new ATOM 0 HA LEU A 18 0.354 -8.668 -4.174 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.789 -9.840 -6.409 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.661 -10.267 -5.522 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.017 -8.101 -7.511 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.053 -9.656 -9.424 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.575 -9.514 -8.719 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.420 -10.949 -8.378 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.056 -9.394 -8.006 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.504 -10.678 -6.904 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.890 -9.062 -6.265 1.00 0.00 H new ATOM 269 N GLY A 19 1.808 -6.673 -4.757 1.00 0.00 N ATOM 270 CA GLY A 19 2.891 -5.769 -5.121 1.00 0.00 C ATOM 271 C GLY A 19 2.423 -4.331 -5.197 1.00 0.00 C ATOM 272 O GLY A 19 2.084 -3.839 -6.274 1.00 0.00 O ATOM 0 H GLY A 19 1.605 -6.710 -3.758 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.694 -5.851 -4.389 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.305 -6.068 -6.084 1.00 0.00 H new ATOM 276 N ILE A 20 2.366 -3.670 -4.042 1.00 0.00 N ATOM 277 CA ILE A 20 1.892 -2.294 -3.963 1.00 0.00 C ATOM 278 C ILE A 20 3.007 -1.315 -3.617 1.00 0.00 C ATOM 279 O ILE A 20 3.833 -1.583 -2.747 1.00 0.00 O ATOM 280 CB ILE A 20 0.788 -2.165 -2.894 1.00 0.00 C ATOM 281 CG1 ILE A 20 0.084 -3.504 -2.678 1.00 0.00 C ATOM 282 CG2 ILE A 20 -0.211 -1.083 -3.278 1.00 0.00 C ATOM 283 CD1 ILE A 20 -0.427 -4.133 -3.957 1.00 0.00 C ATOM 0 H ILE A 20 2.644 -4.069 -3.146 1.00 0.00 H new ATOM 0 HA ILE A 20 1.503 -2.046 -4.950 1.00 0.00 H new ATOM 0 HB ILE A 20 1.257 -1.874 -1.954 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.775 -4.194 -2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.753 -3.359 -1.995 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.981 -1.009 -2.510 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.305 -0.127 -3.368 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.673 -1.337 -4.232 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.915 -5.080 -3.727 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.143 -3.462 -4.432 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.408 -4.310 -4.634 1.00 0.00 H new ATOM 295 N SER A 21 3.000 -0.159 -4.275 1.00 0.00 N ATOM 296 CA SER A 21 3.989 0.873 -4.000 1.00 0.00 C ATOM 297 C SER A 21 3.548 1.672 -2.781 1.00 0.00 C ATOM 298 O SER A 21 2.407 2.135 -2.714 1.00 0.00 O ATOM 299 CB SER A 21 4.166 1.801 -5.204 1.00 0.00 C ATOM 300 OG SER A 21 4.317 1.062 -6.405 1.00 0.00 O ATOM 0 H SER A 21 2.323 0.084 -4.998 1.00 0.00 H new ATOM 0 HA SER A 21 4.950 0.398 -3.803 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.303 2.462 -5.287 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.039 2.435 -5.052 1.00 0.00 H new ATOM 0 HG SER A 21 4.426 1.680 -7.158 1.00 0.00 H new ATOM 306 N CYS A 22 4.441 1.819 -1.811 1.00 0.00 N ATOM 307 CA CYS A 22 4.113 2.553 -0.595 1.00 0.00 C ATOM 308 C CYS A 22 4.555 4.009 -0.690 1.00 0.00 C ATOM 309 O CYS A 22 5.717 4.301 -0.981 1.00 0.00 O ATOM 310 CB CYS A 22 4.751 1.885 0.630 1.00 0.00 C ATOM 311 SG CYS A 22 3.883 2.229 2.195 1.00 0.00 S ATOM 0 H CYS A 22 5.389 1.444 -1.841 1.00 0.00 H new ATOM 0 HA CYS A 22 3.029 2.534 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.779 0.807 0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.784 2.221 0.718 1.00 0.00 H new ATOM 316 N LYS A 23 3.623 4.918 -0.407 1.00 0.00 N ATOM 317 CA LYS A 23 3.899 6.348 -0.418 1.00 0.00 C ATOM 318 C LYS A 23 4.127 6.812 1.017 1.00 0.00 C ATOM 319 O LYS A 23 4.527 6.006 1.848 1.00 0.00 O ATOM 320 CB LYS A 23 2.752 7.121 -1.097 1.00 0.00 C ATOM 321 CG LYS A 23 1.381 6.894 -0.472 1.00 0.00 C ATOM 322 CD LYS A 23 1.030 7.986 0.525 1.00 0.00 C ATOM 323 CE LYS A 23 -0.456 8.316 0.498 1.00 0.00 C ATOM 324 NZ LYS A 23 -0.843 9.052 -0.739 1.00 0.00 N ATOM 0 H LYS A 23 2.661 4.682 -0.165 1.00 0.00 H new ATOM 0 HA LYS A 23 4.798 6.550 -1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.980 8.186 -1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.710 6.835 -2.148 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.625 6.860 -1.256 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.365 5.926 0.028 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.314 7.668 1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.606 8.883 0.300 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.033 7.394 0.567 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.710 8.917 1.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.776 9.490 -0.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.139 9.791 -0.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.884 8.389 -1.539 1.00 0.00 H new ATOM 338 N ASN A 24 3.882 8.095 1.284 1.00 0.00 N ATOM 339 CA ASN A 24 4.057 8.710 2.610 1.00 0.00 C ATOM 340 C ASN A 24 3.375 7.915 3.737 1.00 0.00 C ATOM 341 O ASN A 24 2.446 8.398 4.390 1.00 0.00 O ATOM 342 CB ASN A 24 3.525 10.148 2.585 1.00 0.00 C ATOM 343 CG ASN A 24 4.302 11.074 3.503 1.00 0.00 C ATOM 344 OD1 ASN A 24 3.783 11.543 4.514 1.00 0.00 O ATOM 345 ND2 ASN A 24 5.554 11.348 3.149 1.00 0.00 N ATOM 0 H ASN A 24 3.551 8.751 0.577 1.00 0.00 H new ATOM 0 HA ASN A 24 5.125 8.706 2.827 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.571 10.531 1.565 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.475 10.148 2.879 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.123 11.969 3.725 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.946 10.937 2.302 1.00 0.00 H new ATOM 352 N GLY A 25 3.855 6.697 3.947 1.00 0.00 N ATOM 353 CA GLY A 25 3.323 5.818 4.976 1.00 0.00 C ATOM 354 C GLY A 25 1.997 5.175 4.595 1.00 0.00 C ATOM 355 O GLY A 25 1.307 4.632 5.459 1.00 0.00 O ATOM 0 H GLY A 25 4.622 6.292 3.410 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.051 5.035 5.186 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.191 6.386 5.897 1.00 0.00 H new ATOM 359 N TYR A 26 1.628 5.233 3.310 1.00 0.00 N ATOM 360 CA TYR A 26 0.360 4.648 2.870 1.00 0.00 C ATOM 361 C TYR A 26 0.461 3.992 1.495 1.00 0.00 C ATOM 362 O TYR A 26 1.534 3.934 0.895 1.00 0.00 O ATOM 363 CB TYR A 26 -0.736 5.719 2.863 1.00 0.00 C ATOM 364 CG TYR A 26 -1.169 6.145 4.246 1.00 0.00 C ATOM 365 CD1 TYR A 26 -1.729 5.231 5.130 1.00 0.00 C ATOM 366 CD2 TYR A 26 -1.014 7.458 4.670 1.00 0.00 C ATOM 367 CE1 TYR A 26 -2.122 5.613 6.395 1.00 0.00 C ATOM 368 CE2 TYR A 26 -1.406 7.849 5.936 1.00 0.00 C ATOM 369 CZ TYR A 26 -1.960 6.923 6.795 1.00 0.00 C ATOM 370 OH TYR A 26 -2.354 7.308 8.055 1.00 0.00 O ATOM 0 H TYR A 26 2.178 5.670 2.571 1.00 0.00 H new ATOM 0 HA TYR A 26 0.105 3.862 3.581 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.377 6.592 2.318 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -1.602 5.339 2.321 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -1.859 4.204 4.821 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.580 8.185 4.000 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -2.555 4.890 7.070 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.279 8.874 6.251 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.170 8.263 8.178 1.00 0.00 H new ATOM 380 N CYS A 27 -0.677 3.487 1.011 1.00 0.00 N ATOM 381 CA CYS A 27 -0.751 2.816 -0.282 1.00 0.00 C ATOM 382 C CYS A 27 -0.888 3.819 -1.425 1.00 0.00 C ATOM 383 O CYS A 27 -1.602 4.817 -1.310 1.00 0.00 O ATOM 384 CB CYS A 27 -1.940 1.851 -0.305 1.00 0.00 C ATOM 385 SG CYS A 27 -1.488 0.110 -0.576 1.00 0.00 S ATOM 0 H CYS A 27 -1.568 3.533 1.505 1.00 0.00 H new ATOM 0 HA CYS A 27 0.177 2.262 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.476 1.932 0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.629 2.161 -1.090 1.00 0.00 H new ATOM 390 N GLN A 28 -0.208 3.532 -2.532 1.00 0.00 N ATOM 391 CA GLN A 28 -0.253 4.383 -3.713 1.00 0.00 C ATOM 392 C GLN A 28 -1.377 3.943 -4.649 1.00 0.00 C ATOM 393 O GLN A 28 -2.198 4.755 -5.076 1.00 0.00 O ATOM 394 CB GLN A 28 1.086 4.328 -4.445 1.00 0.00 C ATOM 395 CG GLN A 28 2.086 5.366 -3.968 1.00 0.00 C ATOM 396 CD GLN A 28 3.328 5.424 -4.839 1.00 0.00 C ATOM 397 OE1 GLN A 28 3.237 5.522 -6.063 1.00 0.00 O ATOM 398 NE2 GLN A 28 4.499 5.364 -4.212 1.00 0.00 N ATOM 0 H GLN A 28 0.385 2.708 -2.634 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.447 5.408 -3.396 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.518 3.335 -4.319 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.913 4.467 -5.512 1.00 0.00 H new ATOM 0 HG2 GLN A 28 1.609 6.346 -3.956 1.00 0.00 H new ATOM 0 HG3 GLN A 28 2.377 5.141 -2.942 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.530 5.283 -3.196 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.367 5.399 -4.747 1.00 0.00 H new ATOM 407 N GLY A 29 -1.393 2.646 -4.964 1.00 0.00 N ATOM 408 CA GLY A 29 -2.400 2.093 -5.850 1.00 0.00 C ATOM 409 C GLY A 29 -2.120 0.639 -6.183 1.00 0.00 C ATOM 410 O GLY A 29 -1.245 0.343 -6.999 1.00 0.00 O ATOM 0 H GLY A 29 -0.718 1.966 -4.615 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.381 2.176 -5.382 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.435 2.677 -6.770 1.00 0.00 H new ATOM 414 N CYS A 30 -2.850 -0.269 -5.537 1.00 0.00 N ATOM 415 CA CYS A 30 -2.668 -1.703 -5.751 1.00 0.00 C ATOM 416 C CYS A 30 -3.395 -2.178 -7.022 1.00 0.00 C ATOM 417 O CYS A 30 -3.193 -1.610 -8.098 1.00 0.00 O ATOM 418 CB CYS A 30 -3.137 -2.476 -4.509 1.00 0.00 C ATOM 419 SG CYS A 30 -4.837 -2.084 -3.976 1.00 0.00 S ATOM 0 H CYS A 30 -3.575 -0.035 -4.859 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.607 -1.902 -5.903 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.071 -3.544 -4.714 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.454 -2.267 -3.686 1.00 0.00 H new ATOM 424 N THR A 31 -4.229 -3.220 -6.907 1.00 0.00 N ATOM 425 CA THR A 31 -4.957 -3.750 -8.056 1.00 0.00 C ATOM 426 C THR A 31 -6.389 -3.211 -8.094 1.00 0.00 C ATOM 427 O THR A 31 -7.070 -3.246 -7.043 1.00 0.00 O ATOM 428 CB THR A 31 -4.957 -5.291 -8.033 1.00 0.00 C ATOM 429 OG1 THR A 31 -5.859 -5.794 -7.062 1.00 0.00 O ATOM 430 CG2 THR A 31 -3.594 -5.891 -7.733 1.00 0.00 C ATOM 431 OXT THR A 31 -6.816 -2.749 -9.174 1.00 0.00 O ATOM 0 H THR A 31 -4.413 -3.708 -6.030 1.00 0.00 H new ATOM 0 HA THR A 31 -4.448 -3.418 -8.961 1.00 0.00 H new ATOM 0 HB THR A 31 -5.260 -5.581 -9.039 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.393 -5.057 -6.699 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.667 -6.979 -7.732 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.882 -5.576 -8.496 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.253 -5.550 -6.755 1.00 0.00 H new TER 439 THR A 31