USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 CYS N :NH3+ -128:sc= 1.09 (180deg=0.217) USER MOD Single : A 2 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 147:sc= 1.25! USER MOD Single : A 19 SER OG : rot -94:sc= 0.483 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.668 0.005 -9.613 1.00 0.00 N ATOM 2 CA CYS A 1 1.824 -0.077 -8.174 1.00 0.00 C ATOM 3 C CYS A 1 2.286 1.267 -7.629 1.00 0.00 C ATOM 4 O CYS A 1 2.549 2.171 -8.422 1.00 0.00 O ATOM 5 CB CYS A 1 2.829 -1.173 -7.833 1.00 0.00 C ATOM 6 SG CYS A 1 4.171 -1.341 -9.036 1.00 0.00 S ATOM 0 H1 CYS A 1 0.723 -0.338 -9.880 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.776 0.993 -9.918 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.392 -0.581 -10.075 1.00 0.00 H new ATOM 0 HA CYS A 1 0.867 -0.325 -7.714 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.258 -0.966 -6.852 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.302 -2.124 -7.757 1.00 0.00 H new ATOM 13 N LYS A 2 2.376 1.375 -6.312 1.00 0.00 N ATOM 14 CA LYS A 2 2.808 2.615 -5.690 1.00 0.00 C ATOM 15 C LYS A 2 4.077 2.358 -4.877 1.00 0.00 C ATOM 16 O LYS A 2 4.291 1.250 -4.386 1.00 0.00 O ATOM 17 CB LYS A 2 1.669 3.231 -4.874 1.00 0.00 C ATOM 18 CG LYS A 2 1.403 4.674 -5.306 1.00 0.00 C ATOM 19 CD LYS A 2 0.147 4.764 -6.177 1.00 0.00 C ATOM 20 CE LYS A 2 -0.006 6.164 -6.775 1.00 0.00 C ATOM 21 NZ LYS A 2 -0.581 6.085 -8.136 1.00 0.00 N ATOM 0 H LYS A 2 2.157 0.624 -5.658 1.00 0.00 H new ATOM 0 HA LYS A 2 3.060 3.354 -6.450 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.764 2.637 -5.000 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.921 3.206 -3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.285 5.305 -4.425 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.261 5.056 -5.859 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.202 4.027 -6.978 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -0.732 4.522 -5.580 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.649 6.770 -6.137 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.965 6.658 -6.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.678 7.043 -8.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.047 5.524 -8.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.516 5.632 -8.092 1.00 0.00 H new ATOM 35 N GLY A 3 4.887 3.400 -4.757 1.00 0.00 N ATOM 36 CA GLY A 3 6.130 3.301 -4.010 1.00 0.00 C ATOM 37 C GLY A 3 5.859 3.065 -2.523 1.00 0.00 C ATOM 38 O GLY A 3 5.012 3.732 -1.929 1.00 0.00 O ATOM 0 H GLY A 3 4.707 4.317 -5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.733 2.485 -4.407 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.709 4.216 -4.137 1.00 0.00 H new ATOM 42 N LYS A 4 6.593 2.114 -1.965 1.00 0.00 N ATOM 43 CA LYS A 4 6.442 1.782 -0.558 1.00 0.00 C ATOM 44 C LYS A 4 6.250 3.068 0.248 1.00 0.00 C ATOM 45 O LYS A 4 6.936 4.061 0.012 1.00 0.00 O ATOM 46 CB LYS A 4 7.618 0.928 -0.080 1.00 0.00 C ATOM 47 CG LYS A 4 8.952 1.554 -0.491 1.00 0.00 C ATOM 48 CD LYS A 4 9.514 2.432 0.628 1.00 0.00 C ATOM 49 CE LYS A 4 11.042 2.495 0.561 1.00 0.00 C ATOM 50 NZ LYS A 4 11.560 3.516 1.500 1.00 0.00 N ATOM 0 H LYS A 4 7.294 1.563 -2.461 1.00 0.00 H new ATOM 0 HA LYS A 4 5.551 1.173 -0.405 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.580 0.824 1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.538 -0.075 -0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.667 0.768 -0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.815 2.151 -1.392 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.101 3.438 0.548 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.205 2.036 1.596 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.463 1.520 0.806 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.358 2.733 -0.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.598 3.546 1.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.172 4.448 1.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 11.274 3.272 2.470 1.00 0.00 H new ATOM 64 N GLY A 5 5.312 3.009 1.182 1.00 0.00 N ATOM 65 CA GLY A 5 5.020 4.157 2.024 1.00 0.00 C ATOM 66 C GLY A 5 4.112 5.152 1.298 1.00 0.00 C ATOM 67 O GLY A 5 3.988 6.303 1.715 1.00 0.00 O ATOM 0 H GLY A 5 4.744 2.184 1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.539 3.825 2.944 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.950 4.649 2.310 1.00 0.00 H new ATOM 71 N ALA A 6 3.499 4.671 0.226 1.00 0.00 N ATOM 72 CA ALA A 6 2.605 5.504 -0.561 1.00 0.00 C ATOM 73 C ALA A 6 1.156 5.159 -0.213 1.00 0.00 C ATOM 74 O ALA A 6 0.821 3.992 -0.021 1.00 0.00 O ATOM 75 CB ALA A 6 2.910 5.315 -2.048 1.00 0.00 C ATOM 0 H ALA A 6 3.604 3.716 -0.116 1.00 0.00 H new ATOM 0 HA ALA A 6 2.757 6.558 -0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.240 5.939 -2.639 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.943 5.601 -2.247 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.765 4.269 -2.319 1.00 0.00 H new ATOM 81 N LYS A 7 0.335 6.197 -0.144 1.00 0.00 N ATOM 82 CA LYS A 7 -1.071 6.019 0.177 1.00 0.00 C ATOM 83 C LYS A 7 -1.658 4.922 -0.713 1.00 0.00 C ATOM 84 O LYS A 7 -1.585 5.006 -1.938 1.00 0.00 O ATOM 85 CB LYS A 7 -1.816 7.352 0.081 1.00 0.00 C ATOM 86 CG LYS A 7 -3.069 7.345 0.958 1.00 0.00 C ATOM 87 CD LYS A 7 -4.318 7.039 0.128 1.00 0.00 C ATOM 88 CE LYS A 7 -5.584 7.503 0.850 1.00 0.00 C ATOM 89 NZ LYS A 7 -6.423 8.326 -0.049 1.00 0.00 N ATOM 0 H LYS A 7 0.617 7.164 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.187 5.689 1.209 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.157 8.164 0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.094 7.543 -0.955 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.961 6.601 1.747 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.181 8.313 1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.245 7.534 -0.840 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.377 5.968 -0.065 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.151 6.638 1.195 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.314 8.080 1.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.278 8.632 0.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.886 9.161 -0.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.696 7.764 -0.880 1.00 0.00 H new ATOM 103 N CYS A 8 -2.226 3.916 -0.062 1.00 0.00 N ATOM 104 CA CYS A 8 -2.823 2.803 -0.780 1.00 0.00 C ATOM 105 C CYS A 8 -4.177 2.489 -0.136 1.00 0.00 C ATOM 106 O CYS A 8 -4.534 3.076 0.885 1.00 0.00 O ATOM 107 CB CYS A 8 -1.903 1.582 -0.798 1.00 0.00 C ATOM 108 SG CYS A 8 -1.019 1.263 0.773 1.00 0.00 S ATOM 0 H CYS A 8 -2.285 3.849 0.954 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.972 3.078 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.495 0.702 -1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.168 1.710 -1.593 1.00 0.00 H new ATOM 113 N SER A 9 -4.892 1.565 -0.760 1.00 0.00 N ATOM 114 CA SER A 9 -6.197 1.166 -0.261 1.00 0.00 C ATOM 115 C SER A 9 -6.035 0.181 0.899 1.00 0.00 C ATOM 116 O SER A 9 -4.924 -0.253 1.199 1.00 0.00 O ATOM 117 CB SER A 9 -7.044 0.543 -1.372 1.00 0.00 C ATOM 118 OG SER A 9 -6.772 1.127 -2.643 1.00 0.00 O ATOM 0 H SER A 9 -4.593 1.081 -1.607 1.00 0.00 H new ATOM 0 HA SER A 9 -6.714 2.057 0.097 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.851 -0.529 -1.417 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.101 0.667 -1.135 1.00 0.00 H new ATOM 0 HG SER A 9 -7.332 0.701 -3.325 1.00 0.00 H new ATOM 124 N ARG A 10 -7.160 -0.143 1.519 1.00 0.00 N ATOM 125 CA ARG A 10 -7.157 -1.068 2.640 1.00 0.00 C ATOM 126 C ARG A 10 -6.210 -2.237 2.359 1.00 0.00 C ATOM 127 O ARG A 10 -5.295 -2.499 3.138 1.00 0.00 O ATOM 128 CB ARG A 10 -8.561 -1.611 2.909 1.00 0.00 C ATOM 129 CG ARG A 10 -8.706 -2.060 4.365 1.00 0.00 C ATOM 130 CD ARG A 10 -9.740 -1.207 5.101 1.00 0.00 C ATOM 131 NE ARG A 10 -9.113 -0.540 6.264 1.00 0.00 N ATOM 132 CZ ARG A 10 -8.462 0.628 6.199 1.00 0.00 C ATOM 133 NH1 ARG A 10 -8.347 1.266 5.026 1.00 0.00 N ATOM 134 NH2 ARG A 10 -7.923 1.158 7.306 1.00 0.00 N ATOM 0 H ARG A 10 -8.080 0.218 1.267 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.816 -0.523 3.520 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.301 -0.842 2.686 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.764 -2.450 2.244 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.004 -3.108 4.398 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.743 -1.986 4.870 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.156 -0.461 4.424 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.569 -1.832 5.433 1.00 0.00 H new ATOM 0 HE ARG A 10 -9.181 -0.999 7.172 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.755 0.862 4.183 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.851 2.156 4.976 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.009 0.671 8.198 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.427 2.048 7.256 1.00 0.00 H new ATOM 148 N LEU A 11 -6.464 -2.909 1.246 1.00 0.00 N ATOM 149 CA LEU A 11 -5.646 -4.044 0.854 1.00 0.00 C ATOM 150 C LEU A 11 -6.051 -4.497 -0.551 1.00 0.00 C ATOM 151 O LEU A 11 -6.748 -5.498 -0.708 1.00 0.00 O ATOM 152 CB LEU A 11 -5.729 -5.153 1.905 1.00 0.00 C ATOM 153 CG LEU A 11 -7.136 -5.641 2.255 1.00 0.00 C ATOM 154 CD1 LEU A 11 -7.204 -7.170 2.245 1.00 0.00 C ATOM 155 CD2 LEU A 11 -7.604 -5.055 3.589 1.00 0.00 C ATOM 0 H LEU A 11 -7.225 -2.689 0.603 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.595 -3.759 0.808 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.148 -6.005 1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.252 -4.797 2.818 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.823 -5.283 1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.215 -7.491 2.497 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.943 -7.539 1.253 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.503 -7.570 2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.607 -5.418 3.814 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.921 -5.362 4.381 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.618 -3.967 3.524 1.00 0.00 H new ATOM 167 N MET A 12 -5.595 -3.738 -1.537 1.00 0.00 N ATOM 168 CA MET A 12 -5.900 -4.049 -2.923 1.00 0.00 C ATOM 169 C MET A 12 -4.623 -4.339 -3.713 1.00 0.00 C ATOM 170 O MET A 12 -4.623 -4.286 -4.943 1.00 0.00 O ATOM 171 CB MET A 12 -6.638 -2.869 -3.560 1.00 0.00 C ATOM 172 CG MET A 12 -8.026 -2.693 -2.941 1.00 0.00 C ATOM 173 SD MET A 12 -9.134 -1.952 -4.129 1.00 0.00 S ATOM 174 CE MET A 12 -10.702 -2.478 -3.459 1.00 0.00 C ATOM 0 H MET A 12 -5.017 -2.909 -1.403 1.00 0.00 H new ATOM 0 HA MET A 12 -6.529 -4.939 -2.947 1.00 0.00 H new ATOM 0 HB2 MET A 12 -6.057 -1.956 -3.425 1.00 0.00 H new ATOM 0 HB3 MET A 12 -6.732 -3.031 -4.634 1.00 0.00 H new ATOM 0 HG2 MET A 12 -8.416 -3.659 -2.621 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.960 -2.066 -2.052 1.00 0.00 H new ATOM 0 HE1 MET A 12 -11.510 -2.099 -4.084 1.00 0.00 H new ATOM 0 HE2 MET A 12 -10.741 -3.567 -3.436 1.00 0.00 H new ATOM 0 HE3 MET A 12 -10.814 -2.090 -2.447 1.00 0.00 H new ATOM 184 N TYR A 13 -3.564 -4.640 -2.976 1.00 0.00 N ATOM 185 CA TYR A 13 -2.283 -4.940 -3.593 1.00 0.00 C ATOM 186 C TYR A 13 -1.995 -3.982 -4.751 1.00 0.00 C ATOM 187 O TYR A 13 -2.263 -4.303 -5.907 1.00 0.00 O ATOM 188 CB TYR A 13 -2.401 -6.363 -4.141 1.00 0.00 C ATOM 189 CG TYR A 13 -2.612 -7.428 -3.064 1.00 0.00 C ATOM 190 CD1 TYR A 13 -1.523 -8.026 -2.462 1.00 0.00 C ATOM 191 CD2 TYR A 13 -3.891 -7.793 -2.693 1.00 0.00 C ATOM 192 CE1 TYR A 13 -1.722 -9.030 -1.448 1.00 0.00 C ATOM 193 CE2 TYR A 13 -4.090 -8.796 -1.680 1.00 0.00 C ATOM 194 CZ TYR A 13 -2.996 -9.365 -1.107 1.00 0.00 C ATOM 195 OH TYR A 13 -3.183 -10.312 -0.150 1.00 0.00 O ATOM 0 H TYR A 13 -3.567 -4.683 -1.957 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.475 -4.837 -2.869 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.232 -6.403 -4.845 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.497 -6.602 -4.702 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.522 -7.741 -2.751 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.743 -7.325 -3.164 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.879 -9.506 -0.969 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.086 -9.090 -1.382 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.143 -10.449 -0.008 1.00 0.00 H new ATOM 205 N ASP A 14 -1.455 -2.825 -4.400 1.00 0.00 N ATOM 206 CA ASP A 14 -1.127 -1.819 -5.396 1.00 0.00 C ATOM 207 C ASP A 14 0.258 -1.242 -5.096 1.00 0.00 C ATOM 208 O ASP A 14 0.593 -0.153 -5.559 1.00 0.00 O ATOM 209 CB ASP A 14 -2.135 -0.667 -5.367 1.00 0.00 C ATOM 210 CG ASP A 14 -1.821 0.442 -4.362 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.461 0.087 -3.219 1.00 0.00 O ATOM 212 OD2 ASP A 14 -1.948 1.620 -4.759 1.00 0.00 O ATOM 0 H ASP A 14 -1.236 -2.561 -3.439 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.150 -2.295 -6.376 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.191 -0.228 -6.363 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.121 -1.073 -5.141 1.00 0.00 H new ATOM 217 N CYS A 15 1.024 -1.998 -4.326 1.00 0.00 N ATOM 218 CA CYS A 15 2.365 -1.576 -3.959 1.00 0.00 C ATOM 219 C CYS A 15 3.359 -2.264 -4.897 1.00 0.00 C ATOM 220 O CYS A 15 3.092 -3.356 -5.397 1.00 0.00 O ATOM 221 CB CYS A 15 2.670 -1.872 -2.489 1.00 0.00 C ATOM 222 SG CYS A 15 1.293 -1.523 -1.335 1.00 0.00 S ATOM 0 H CYS A 15 0.742 -2.901 -3.945 1.00 0.00 H new ATOM 0 HA CYS A 15 2.451 -0.495 -4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.948 -2.922 -2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.537 -1.284 -2.187 1.00 0.00 H new ATOM 227 N CYS A 16 4.484 -1.596 -5.109 1.00 0.00 N ATOM 228 CA CYS A 16 5.518 -2.130 -5.978 1.00 0.00 C ATOM 229 C CYS A 16 6.404 -3.067 -5.153 1.00 0.00 C ATOM 230 O CYS A 16 7.106 -3.911 -5.707 1.00 0.00 O ATOM 231 CB CYS A 16 6.330 -1.016 -6.642 1.00 0.00 C ATOM 232 SG CYS A 16 5.688 -0.461 -8.263 1.00 0.00 S ATOM 0 H CYS A 16 4.701 -0.690 -4.694 1.00 0.00 H new ATOM 0 HA CYS A 16 5.058 -2.690 -6.792 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.365 -0.160 -5.968 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.356 -1.361 -6.772 1.00 0.00 H new ATOM 237 N THR A 17 6.341 -2.885 -3.842 1.00 0.00 N ATOM 238 CA THR A 17 7.129 -3.704 -2.936 1.00 0.00 C ATOM 239 C THR A 17 6.307 -4.898 -2.446 1.00 0.00 C ATOM 240 O THR A 17 6.609 -6.042 -2.782 1.00 0.00 O ATOM 241 CB THR A 17 7.629 -2.805 -1.803 1.00 0.00 C ATOM 242 OG1 THR A 17 6.445 -2.438 -1.101 1.00 0.00 O ATOM 243 CG2 THR A 17 8.188 -1.476 -2.313 1.00 0.00 C ATOM 0 H THR A 17 5.757 -2.184 -3.386 1.00 0.00 H new ATOM 0 HA THR A 17 7.996 -4.131 -3.440 1.00 0.00 H new ATOM 0 HB THR A 17 8.400 -3.329 -1.238 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.646 -2.346 -0.146 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.529 -0.877 -1.469 1.00 0.00 H new ATOM 0 HG22 THR A 17 9.026 -1.667 -2.984 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.409 -0.936 -2.850 1.00 0.00 H new ATOM 251 N GLY A 18 5.286 -4.591 -1.660 1.00 0.00 N ATOM 252 CA GLY A 18 4.419 -5.626 -1.121 1.00 0.00 C ATOM 253 C GLY A 18 2.953 -5.193 -1.170 1.00 0.00 C ATOM 254 O GLY A 18 2.386 -5.027 -2.250 1.00 0.00 O ATOM 0 H GLY A 18 5.039 -3.641 -1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.549 -6.547 -1.689 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.703 -5.844 -0.092 1.00 0.00 H new ATOM 258 N SER A 19 2.378 -5.021 0.012 1.00 0.00 N ATOM 259 CA SER A 19 0.989 -4.611 0.117 1.00 0.00 C ATOM 260 C SER A 19 0.879 -3.351 0.979 1.00 0.00 C ATOM 261 O SER A 19 1.891 -2.792 1.398 1.00 0.00 O ATOM 262 CB SER A 19 0.127 -5.731 0.702 1.00 0.00 C ATOM 263 OG SER A 19 -0.060 -6.799 -0.223 1.00 0.00 O ATOM 0 H SER A 19 2.850 -5.159 0.906 1.00 0.00 H new ATOM 0 HA SER A 19 0.620 -4.391 -0.885 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.596 -6.114 1.608 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.843 -5.328 0.992 1.00 0.00 H new ATOM 0 HG SER A 19 -0.896 -6.662 -0.716 1.00 0.00 H new ATOM 269 N CYS A 20 -0.358 -2.943 1.219 1.00 0.00 N ATOM 270 CA CYS A 20 -0.613 -1.760 2.022 1.00 0.00 C ATOM 271 C CYS A 20 -0.231 -2.072 3.470 1.00 0.00 C ATOM 272 O CYS A 20 -0.319 -3.220 3.906 1.00 0.00 O ATOM 273 CB CYS A 20 -2.066 -1.297 1.903 1.00 0.00 C ATOM 274 SG CYS A 20 -2.315 0.506 2.093 1.00 0.00 S ATOM 0 H CYS A 20 -1.195 -3.411 0.871 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.006 -0.932 1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.451 -1.602 0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.660 -1.813 2.657 1.00 0.00 H new ATOM 279 N ARG A 21 0.185 -1.032 4.178 1.00 0.00 N ATOM 280 CA ARG A 21 0.580 -1.180 5.568 1.00 0.00 C ATOM 281 C ARG A 21 0.275 0.100 6.346 1.00 0.00 C ATOM 282 O ARG A 21 1.100 1.012 6.396 1.00 0.00 O ATOM 283 CB ARG A 21 2.072 -1.497 5.684 1.00 0.00 C ATOM 284 CG ARG A 21 2.403 -2.833 5.015 1.00 0.00 C ATOM 285 CD ARG A 21 3.739 -3.383 5.521 1.00 0.00 C ATOM 286 NE ARG A 21 3.681 -4.861 5.593 1.00 0.00 N ATOM 287 CZ ARG A 21 4.727 -5.639 5.901 1.00 0.00 C ATOM 288 NH1 ARG A 21 5.919 -5.085 6.167 1.00 0.00 N ATOM 289 NH2 ARG A 21 4.583 -6.970 5.943 1.00 0.00 N ATOM 0 H ARG A 21 0.257 -0.082 3.814 1.00 0.00 H new ATOM 0 HA ARG A 21 0.010 -2.008 5.989 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.654 -0.700 5.220 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.359 -1.531 6.735 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.609 -3.552 5.218 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.446 -2.702 3.934 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.545 -3.074 4.855 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.963 -2.971 6.505 1.00 0.00 H new ATOM 0 HE ARG A 21 2.789 -5.315 5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.029 -4.071 6.135 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.716 -5.677 6.402 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.677 -7.392 5.740 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.380 -7.562 6.178 1.00 0.00 H new ATOM 303 N SER A 22 -0.911 0.128 6.935 1.00 0.00 N ATOM 304 CA SER A 22 -1.335 1.283 7.709 1.00 0.00 C ATOM 305 C SER A 22 -1.716 2.430 6.773 1.00 0.00 C ATOM 306 O SER A 22 -1.613 3.599 7.142 1.00 0.00 O ATOM 307 CB SER A 22 -0.238 1.730 8.677 1.00 0.00 C ATOM 308 OG SER A 22 -0.729 1.887 10.006 1.00 0.00 O ATOM 0 H SER A 22 -1.592 -0.630 6.892 1.00 0.00 H new ATOM 0 HA SER A 22 -2.207 0.998 8.297 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.569 0.998 8.673 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.186 2.674 8.333 1.00 0.00 H new ATOM 0 HG SER A 22 0.002 2.171 10.593 1.00 0.00 H new ATOM 314 N GLY A 23 -2.148 2.057 5.577 1.00 0.00 N ATOM 315 CA GLY A 23 -2.545 3.041 4.583 1.00 0.00 C ATOM 316 C GLY A 23 -1.368 3.415 3.682 1.00 0.00 C ATOM 317 O GLY A 23 -1.531 4.161 2.717 1.00 0.00 O ATOM 0 H GLY A 23 -2.232 1.087 5.274 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.359 2.643 3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.925 3.933 5.081 1.00 0.00 H new ATOM 321 N LYS A 24 -0.206 2.878 4.027 1.00 0.00 N ATOM 322 CA LYS A 24 0.999 3.147 3.260 1.00 0.00 C ATOM 323 C LYS A 24 1.560 1.829 2.721 1.00 0.00 C ATOM 324 O LYS A 24 1.712 0.864 3.468 1.00 0.00 O ATOM 325 CB LYS A 24 2.000 3.945 4.097 1.00 0.00 C ATOM 326 CG LYS A 24 1.282 4.810 5.134 1.00 0.00 C ATOM 327 CD LYS A 24 2.276 5.675 5.911 1.00 0.00 C ATOM 328 CE LYS A 24 2.774 6.841 5.055 1.00 0.00 C ATOM 329 NZ LYS A 24 1.997 8.067 5.344 1.00 0.00 N ATOM 0 H LYS A 24 -0.074 2.259 4.827 1.00 0.00 H new ATOM 0 HA LYS A 24 0.770 3.773 2.398 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.685 3.262 4.600 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.602 4.578 3.445 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.551 5.448 4.637 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.731 4.173 5.826 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.801 6.059 6.814 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.122 5.066 6.230 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.831 7.019 5.252 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.685 6.588 3.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.349 8.848 4.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.992 7.899 5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.103 8.317 6.348 1.00 0.00 H new ATOM 343 N CYS A 25 1.854 1.832 1.430 1.00 0.00 N ATOM 344 CA CYS A 25 2.395 0.649 0.782 1.00 0.00 C ATOM 345 C CYS A 25 3.600 0.167 1.593 1.00 0.00 C ATOM 346 O CYS A 25 4.350 0.947 2.175 1.00 0.00 O ATOM 347 CB CYS A 25 2.761 0.919 -0.678 1.00 0.00 C ATOM 348 SG CYS A 25 1.406 0.629 -1.874 1.00 0.00 S ATOM 0 H CYS A 25 1.728 2.635 0.814 1.00 0.00 H new ATOM 0 HA CYS A 25 1.637 -0.134 0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.093 1.953 -0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.607 0.288 -0.949 1.00 0.00 H new ATOM 353 N GLY A 26 3.771 -1.157 1.617 1.00 0.00 N ATOM 354 CA GLY A 26 4.866 -1.770 2.341 1.00 0.00 C ATOM 355 C GLY A 26 6.173 -1.055 2.025 1.00 0.00 C ATOM 356 O GLY A 26 6.538 -0.097 2.702 1.00 0.00 O ATOM 357 OXT GLY A 26 6.882 -1.415 1.101 1.00 0.00 O ATOM 0 H GLY A 26 3.159 -1.819 1.140 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.671 -1.729 3.413 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.945 -2.823 2.071 1.00 0.00 H new TER 361 GLY A 26