USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 GLY N :NH3+ -142:sc= 1.01 (180deg=-1.17) USER MOD Single : A 5 LYS NZ :NH3+ -143:sc= -1.07 (180deg=-3.11!) USER MOD Single : A 8 ASN : amide:sc= -0.789 K(o=-0.79,f=-1.5) USER MOD Single : A 13 THR OG1 : rot -50:sc= 0.718 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.140 1.652 0.664 1.00 0.00 N ATOM 2 CA GLY A 1 11.017 1.140 -0.721 1.00 0.00 C ATOM 3 C GLY A 1 11.266 -0.347 -0.784 1.00 0.00 C ATOM 4 O GLY A 1 12.232 -0.834 -0.202 1.00 0.00 O ATOM 0 H1 GLY A 1 10.419 2.383 0.829 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.002 0.871 1.336 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.086 2.063 0.800 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.021 1.360 -1.104 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.728 1.657 -1.366 1.00 0.00 H new ATOM 10 N CYS A 2 10.395 -1.067 -1.479 1.00 0.00 N ATOM 11 CA CYS A 2 10.532 -2.517 -1.601 1.00 0.00 C ATOM 12 C CYS A 2 9.616 -3.072 -2.691 1.00 0.00 C ATOM 13 O CYS A 2 9.924 -4.091 -3.308 1.00 0.00 O ATOM 14 CB CYS A 2 10.214 -3.199 -0.267 1.00 0.00 C ATOM 15 SG CYS A 2 8.453 -3.121 0.201 1.00 0.00 S ATOM 0 H CYS A 2 9.589 -0.675 -1.966 1.00 0.00 H new ATOM 0 HA CYS A 2 11.565 -2.728 -1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.519 -4.244 -0.322 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.810 -2.734 0.519 1.00 0.00 H new ATOM 20 N ALA A 3 8.480 -2.408 -2.912 1.00 0.00 N ATOM 21 CA ALA A 3 7.513 -2.847 -3.914 1.00 0.00 C ATOM 22 C ALA A 3 8.147 -3.012 -5.285 1.00 0.00 C ATOM 23 O ALA A 3 8.761 -2.086 -5.809 1.00 0.00 O ATOM 24 CB ALA A 3 6.364 -1.859 -4.014 1.00 0.00 C ATOM 0 H ALA A 3 8.209 -1.563 -2.409 1.00 0.00 H new ATOM 0 HA ALA A 3 7.141 -3.819 -3.589 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.653 -2.202 -4.766 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.864 -1.784 -3.049 1.00 0.00 H new ATOM 0 HB3 ALA A 3 6.750 -0.880 -4.300 1.00 0.00 H new ATOM 30 N GLY A 4 7.973 -4.192 -5.867 1.00 0.00 N ATOM 31 CA GLY A 4 8.517 -4.456 -7.183 1.00 0.00 C ATOM 32 C GLY A 4 7.649 -3.878 -8.285 1.00 0.00 C ATOM 33 O GLY A 4 7.899 -4.108 -9.466 1.00 0.00 O ATOM 0 H GLY A 4 7.464 -4.971 -5.450 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.519 -4.033 -7.252 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.614 -5.532 -7.325 1.00 0.00 H new ATOM 37 N LYS A 5 6.629 -3.117 -7.886 1.00 0.00 N ATOM 38 CA LYS A 5 5.714 -2.479 -8.825 1.00 0.00 C ATOM 39 C LYS A 5 4.665 -1.655 -8.079 1.00 0.00 C ATOM 40 O LYS A 5 4.596 -0.441 -8.239 1.00 0.00 O ATOM 41 CB LYS A 5 5.018 -3.528 -9.705 1.00 0.00 C ATOM 42 CG LYS A 5 4.128 -2.927 -10.784 1.00 0.00 C ATOM 43 CD LYS A 5 3.421 -3.995 -11.612 1.00 0.00 C ATOM 44 CE LYS A 5 2.198 -4.565 -10.899 1.00 0.00 C ATOM 45 NZ LYS A 5 2.559 -5.481 -9.781 1.00 0.00 N ATOM 0 H LYS A 5 6.417 -2.928 -6.906 1.00 0.00 H new ATOM 0 HA LYS A 5 6.298 -1.816 -9.463 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.775 -4.153 -10.178 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.416 -4.180 -9.071 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.385 -2.279 -10.319 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.731 -2.300 -11.442 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.116 -3.568 -12.567 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.119 -4.802 -11.832 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.594 -3.745 -10.511 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.581 -5.103 -11.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.879 -6.267 -9.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.516 -5.858 -9.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.534 -4.958 -8.882 1.00 0.00 H new ATOM 59 N ALA A 6 3.856 -2.334 -7.264 1.00 0.00 N ATOM 60 CA ALA A 6 2.797 -1.686 -6.488 1.00 0.00 C ATOM 61 C ALA A 6 2.054 -2.721 -5.650 1.00 0.00 C ATOM 62 O ALA A 6 2.147 -3.921 -5.924 1.00 0.00 O ATOM 63 CB ALA A 6 1.813 -0.963 -7.405 1.00 0.00 C ATOM 0 H ALA A 6 3.915 -3.343 -7.124 1.00 0.00 H new ATOM 0 HA ALA A 6 3.260 -0.951 -5.829 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.036 -0.490 -6.804 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.342 -0.202 -7.979 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.357 -1.680 -8.088 1.00 0.00 H new ATOM 69 N CYS A 7 1.311 -2.259 -4.651 1.00 0.00 N ATOM 70 CA CYS A 7 0.540 -3.149 -3.793 1.00 0.00 C ATOM 71 C CYS A 7 -0.703 -2.434 -3.272 1.00 0.00 C ATOM 72 O CYS A 7 -0.610 -1.335 -2.728 1.00 0.00 O ATOM 73 CB CYS A 7 1.383 -3.651 -2.615 1.00 0.00 C ATOM 74 SG CYS A 7 0.504 -4.823 -1.523 1.00 0.00 S ATOM 0 H CYS A 7 1.227 -1.270 -4.415 1.00 0.00 H new ATOM 0 HA CYS A 7 0.237 -4.010 -4.389 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.280 -4.134 -3.002 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.711 -2.795 -2.025 1.00 0.00 H new ATOM 79 N ASN A 8 -1.863 -3.061 -3.442 1.00 0.00 N ATOM 80 CA ASN A 8 -3.123 -2.486 -2.989 1.00 0.00 C ATOM 81 C ASN A 8 -3.250 -2.605 -1.475 1.00 0.00 C ATOM 82 O ASN A 8 -2.670 -3.509 -0.872 1.00 0.00 O ATOM 83 CB ASN A 8 -4.308 -3.190 -3.663 1.00 0.00 C ATOM 84 CG ASN A 8 -4.481 -2.802 -5.118 1.00 0.00 C ATOM 85 OD1 ASN A 8 -3.541 -2.845 -5.906 1.00 0.00 O ATOM 86 ND2 ASN A 8 -5.700 -2.446 -5.485 1.00 0.00 N ATOM 0 H ASN A 8 -1.955 -3.971 -3.892 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.133 -1.431 -3.264 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.168 -4.269 -3.595 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -5.222 -2.952 -3.119 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.887 -2.194 -6.455 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.453 -2.424 -4.798 1.00 0.00 H new ATOM 93 N LEU A 9 -4.025 -1.712 -0.868 1.00 0.00 N ATOM 94 CA LEU A 9 -4.249 -1.731 0.577 1.00 0.00 C ATOM 95 C LEU A 9 -5.218 -2.862 0.945 1.00 0.00 C ATOM 96 O LEU A 9 -6.135 -2.693 1.743 1.00 0.00 O ATOM 97 CB LEU A 9 -4.797 -0.372 1.042 1.00 0.00 C ATOM 98 CG LEU A 9 -4.876 -0.165 2.561 1.00 0.00 C ATOM 99 CD1 LEU A 9 -3.490 -0.209 3.184 1.00 0.00 C ATOM 100 CD2 LEU A 9 -5.563 1.154 2.877 1.00 0.00 C ATOM 0 H LEU A 9 -4.512 -0.961 -1.356 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.301 -1.912 1.083 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.171 0.414 0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.796 -0.243 0.625 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.465 -0.976 2.989 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.570 -0.060 4.261 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.032 -1.178 2.985 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.872 0.579 2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.613 1.289 3.958 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.997 1.974 2.435 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.572 1.146 2.466 1.00 0.00 H new ATOM 112 N LEU A 10 -4.992 -4.020 0.342 1.00 0.00 N ATOM 113 CA LEU A 10 -5.809 -5.194 0.579 1.00 0.00 C ATOM 114 C LEU A 10 -5.190 -6.049 1.678 1.00 0.00 C ATOM 115 O LEU A 10 -5.830 -6.941 2.231 1.00 0.00 O ATOM 116 CB LEU A 10 -5.993 -5.994 -0.725 1.00 0.00 C ATOM 117 CG LEU A 10 -4.764 -6.118 -1.643 1.00 0.00 C ATOM 118 CD1 LEU A 10 -3.685 -7.004 -1.029 1.00 0.00 C ATOM 119 CD2 LEU A 10 -5.185 -6.669 -2.997 1.00 0.00 C ATOM 0 H LEU A 10 -4.235 -4.169 -0.326 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.797 -4.880 0.914 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.324 -6.999 -0.463 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.798 -5.532 -1.296 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.339 -5.122 -1.769 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.835 -7.066 -1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.361 -6.578 -0.080 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.087 -8.003 -0.860 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.311 -6.755 -3.643 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.637 -7.652 -2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.910 -5.995 -3.455 1.00 0.00 H new ATOM 131 N GLY A 11 -3.934 -5.760 1.981 1.00 0.00 N ATOM 132 CA GLY A 11 -3.220 -6.488 3.003 1.00 0.00 C ATOM 133 C GLY A 11 -1.756 -6.116 3.019 1.00 0.00 C ATOM 134 O GLY A 11 -1.411 -4.939 3.131 1.00 0.00 O ATOM 0 H GLY A 11 -3.392 -5.023 1.529 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.661 -6.279 3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.324 -7.559 2.829 1.00 0.00 H new ATOM 138 N LEU A 12 -0.898 -7.114 2.889 1.00 0.00 N ATOM 139 CA LEU A 12 0.539 -6.894 2.874 1.00 0.00 C ATOM 140 C LEU A 12 1.233 -8.052 2.174 1.00 0.00 C ATOM 141 O LEU A 12 0.969 -9.216 2.477 1.00 0.00 O ATOM 142 CB LEU A 12 1.075 -6.743 4.302 1.00 0.00 C ATOM 143 CG LEU A 12 2.574 -6.456 4.412 1.00 0.00 C ATOM 144 CD1 LEU A 12 2.927 -5.159 3.705 1.00 0.00 C ATOM 145 CD2 LEU A 12 2.993 -6.397 5.871 1.00 0.00 C ATOM 0 H LEU A 12 -1.174 -8.091 2.792 1.00 0.00 H new ATOM 0 HA LEU A 12 0.745 -5.973 2.329 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.531 -5.936 4.793 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.856 -7.657 4.853 1.00 0.00 H new ATOM 0 HG LEU A 12 3.116 -7.267 3.926 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.997 -4.975 3.796 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.660 -5.235 2.651 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.377 -4.335 4.160 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.062 -6.192 5.935 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.441 -5.605 6.376 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.777 -7.352 6.350 1.00 0.00 H new ATOM 157 N THR A 13 2.107 -7.731 1.234 1.00 0.00 N ATOM 158 CA THR A 13 2.830 -8.745 0.486 1.00 0.00 C ATOM 159 C THR A 13 4.119 -8.153 -0.081 1.00 0.00 C ATOM 160 O THR A 13 4.579 -8.514 -1.167 1.00 0.00 O ATOM 161 CB THR A 13 1.952 -9.327 -0.648 1.00 0.00 C ATOM 162 OG1 THR A 13 2.642 -10.383 -1.328 1.00 0.00 O ATOM 163 CG2 THR A 13 1.550 -8.246 -1.646 1.00 0.00 C ATOM 0 H THR A 13 2.333 -6.772 0.971 1.00 0.00 H new ATOM 0 HA THR A 13 3.084 -9.561 1.163 1.00 0.00 H new ATOM 0 HB THR A 13 1.047 -9.728 -0.191 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.537 -10.077 -1.585 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.934 -8.686 -2.430 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.983 -7.469 -1.132 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.445 -7.809 -2.089 1.00 0.00 H new ATOM 171 N CYS A 14 4.704 -7.242 0.680 1.00 0.00 N ATOM 172 CA CYS A 14 5.940 -6.596 0.282 1.00 0.00 C ATOM 173 C CYS A 14 7.103 -7.166 1.088 1.00 0.00 C ATOM 174 O CYS A 14 7.060 -8.320 1.517 1.00 0.00 O ATOM 175 CB CYS A 14 5.832 -5.087 0.506 1.00 0.00 C ATOM 176 SG CYS A 14 4.200 -4.385 0.098 1.00 0.00 S ATOM 0 H CYS A 14 4.339 -6.933 1.581 1.00 0.00 H new ATOM 0 HA CYS A 14 6.119 -6.783 -0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.058 -4.869 1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 14 6.591 -4.587 -0.096 1.00 0.00 H new ATOM 181 N ASP A 15 8.122 -6.350 1.311 1.00 0.00 N ATOM 182 CA ASP A 15 9.280 -6.766 2.089 1.00 0.00 C ATOM 183 C ASP A 15 9.080 -6.355 3.546 1.00 0.00 C ATOM 184 O ASP A 15 7.989 -5.920 3.937 1.00 0.00 O ATOM 185 CB ASP A 15 10.557 -6.134 1.509 1.00 0.00 C ATOM 186 CG ASP A 15 11.839 -6.807 1.973 1.00 0.00 C ATOM 187 OD1 ASP A 15 11.758 -7.806 2.722 1.00 0.00 O ATOM 188 OD2 ASP A 15 12.926 -6.333 1.589 1.00 0.00 O ATOM 0 H ASP A 15 8.171 -5.392 0.963 1.00 0.00 H new ATOM 0 HA ASP A 15 9.388 -7.850 2.041 1.00 0.00 H new ATOM 0 HB2 ASP A 15 10.510 -6.175 0.421 1.00 0.00 H new ATOM 0 HB3 ASP A 15 10.589 -5.081 1.788 1.00 0.00 H new ATOM 193 N ALA A 16 10.116 -6.496 4.344 1.00 0.00 N ATOM 194 CA ALA A 16 10.053 -6.148 5.749 1.00 0.00 C ATOM 195 C ALA A 16 10.182 -4.641 5.970 1.00 0.00 C ATOM 196 O ALA A 16 11.152 -4.016 5.546 1.00 0.00 O ATOM 197 CB ALA A 16 11.136 -6.890 6.516 1.00 0.00 C ATOM 0 H ALA A 16 11.022 -6.853 4.040 1.00 0.00 H new ATOM 0 HA ALA A 16 9.074 -6.448 6.123 1.00 0.00 H new ATOM 0 HB1 ALA A 16 11.082 -6.623 7.571 1.00 0.00 H new ATOM 0 HB2 ALA A 16 10.989 -7.964 6.405 1.00 0.00 H new ATOM 0 HB3 ALA A 16 12.114 -6.615 6.122 1.00 0.00 H new ATOM 203 N GLY A 17 9.207 -4.073 6.671 1.00 0.00 N ATOM 204 CA GLY A 17 9.227 -2.655 6.981 1.00 0.00 C ATOM 205 C GLY A 17 8.662 -1.768 5.887 1.00 0.00 C ATOM 206 O GLY A 17 9.035 -0.601 5.779 1.00 0.00 O ATOM 0 H GLY A 17 8.396 -4.575 7.033 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.661 -2.487 7.897 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.255 -2.354 7.182 1.00 0.00 H new ATOM 210 N CYS A 18 7.744 -2.298 5.093 1.00 0.00 N ATOM 211 CA CYS A 18 7.124 -1.516 4.032 1.00 0.00 C ATOM 212 C CYS A 18 5.702 -2.002 3.763 1.00 0.00 C ATOM 213 O CYS A 18 5.487 -3.050 3.158 1.00 0.00 O ATOM 214 CB CYS A 18 7.973 -1.562 2.757 1.00 0.00 C ATOM 215 SG CYS A 18 8.461 -3.233 2.227 1.00 0.00 S ATOM 0 H CYS A 18 7.413 -3.260 5.161 1.00 0.00 H new ATOM 0 HA CYS A 18 7.067 -0.478 4.360 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.416 -1.088 1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.873 -0.968 2.915 1.00 0.00 H new ATOM 220 N PHE A 19 4.734 -1.228 4.240 1.00 0.00 N ATOM 221 CA PHE A 19 3.322 -1.554 4.077 1.00 0.00 C ATOM 222 C PHE A 19 2.802 -1.147 2.705 1.00 0.00 C ATOM 223 O PHE A 19 3.354 -0.252 2.057 1.00 0.00 O ATOM 224 CB PHE A 19 2.480 -0.905 5.190 1.00 0.00 C ATOM 225 CG PHE A 19 2.708 0.574 5.382 1.00 0.00 C ATOM 226 CD1 PHE A 19 2.083 1.510 4.569 1.00 0.00 C ATOM 227 CD2 PHE A 19 3.539 1.027 6.396 1.00 0.00 C ATOM 228 CE1 PHE A 19 2.285 2.863 4.764 1.00 0.00 C ATOM 229 CE2 PHE A 19 3.742 2.379 6.595 1.00 0.00 C ATOM 230 CZ PHE A 19 3.118 3.298 5.776 1.00 0.00 C ATOM 0 H PHE A 19 4.904 -0.360 4.749 1.00 0.00 H new ATOM 0 HA PHE A 19 3.227 -2.637 4.156 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.425 -1.069 4.969 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.692 -1.415 6.130 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.431 1.177 3.775 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.034 0.314 7.038 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.791 3.580 4.125 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.389 2.717 7.391 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.281 4.355 5.926 1.00 0.00 H new ATOM 240 N CYS A 20 1.730 -1.806 2.285 1.00 0.00 N ATOM 241 CA CYS A 20 1.087 -1.533 1.006 1.00 0.00 C ATOM 242 C CYS A 20 0.280 -0.242 1.091 1.00 0.00 C ATOM 243 O CYS A 20 -0.949 -0.262 1.099 1.00 0.00 O ATOM 244 CB CYS A 20 0.175 -2.696 0.617 1.00 0.00 C ATOM 245 SG CYS A 20 1.047 -4.273 0.356 1.00 0.00 S ATOM 0 H CYS A 20 1.281 -2.547 2.823 1.00 0.00 H new ATOM 0 HA CYS A 20 1.857 -1.419 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.574 -2.833 1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.360 -2.434 -0.296 1.00 0.00 H new ATOM 250 N ARG A 21 0.988 0.872 1.184 1.00 0.00 N ATOM 251 CA ARG A 21 0.365 2.180 1.296 1.00 0.00 C ATOM 252 C ARG A 21 -0.466 2.523 0.063 1.00 0.00 C ATOM 253 O ARG A 21 0.022 2.438 -1.060 1.00 0.00 O ATOM 254 CB ARG A 21 1.438 3.254 1.480 1.00 0.00 C ATOM 255 CG ARG A 21 0.860 4.653 1.568 1.00 0.00 C ATOM 256 CD ARG A 21 1.885 5.716 1.214 1.00 0.00 C ATOM 257 NE ARG A 21 1.281 6.827 0.465 1.00 0.00 N ATOM 258 CZ ARG A 21 1.910 7.970 0.184 1.00 0.00 C ATOM 259 NH1 ARG A 21 3.146 8.177 0.647 1.00 0.00 N ATOM 260 NH2 ARG A 21 1.305 8.905 -0.559 1.00 0.00 N ATOM 0 H ARG A 21 2.008 0.895 1.184 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.298 2.150 2.161 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.005 3.043 2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.139 3.207 0.647 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.006 4.735 0.896 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.489 4.829 2.578 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.342 6.099 2.127 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.683 5.269 0.621 1.00 0.00 H new ATOM 0 HE ARG A 21 0.321 6.718 0.139 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.605 7.463 1.213 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.631 9.049 0.435 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.361 8.745 -0.912 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.788 9.778 -0.773 1.00 0.00 H new ATOM 274 N PRO A 22 -1.723 2.952 0.264 1.00 0.00 N ATOM 275 CA PRO A 22 -2.603 3.348 -0.835 1.00 0.00 C ATOM 276 C PRO A 22 -2.109 4.628 -1.499 1.00 0.00 C ATOM 277 O PRO A 22 -1.317 5.378 -0.909 1.00 0.00 O ATOM 278 CB PRO A 22 -3.953 3.580 -0.160 1.00 0.00 C ATOM 279 CG PRO A 22 -3.622 3.893 1.257 1.00 0.00 C ATOM 280 CD PRO A 22 -2.374 3.115 1.576 1.00 0.00 C ATOM 0 HA PRO A 22 -2.646 2.597 -1.624 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.494 4.401 -0.630 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.588 2.697 -0.232 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.460 4.962 1.392 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.439 3.608 1.920 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.735 3.652 2.277 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.607 2.152 2.031 1.00 0.00 H new ATOM 288 N ASP A 23 -2.562 4.867 -2.721 1.00 0.00 N ATOM 289 CA ASP A 23 -2.152 6.054 -3.469 1.00 0.00 C ATOM 290 C ASP A 23 -2.513 7.329 -2.714 1.00 0.00 C ATOM 291 O ASP A 23 -1.643 8.136 -2.368 1.00 0.00 O ATOM 292 CB ASP A 23 -2.810 6.065 -4.848 1.00 0.00 C ATOM 293 CG ASP A 23 -2.420 7.282 -5.665 1.00 0.00 C ATOM 294 OD1 ASP A 23 -1.212 7.460 -5.927 1.00 0.00 O ATOM 295 OD2 ASP A 23 -3.323 8.054 -6.043 1.00 0.00 O ATOM 0 H ASP A 23 -3.212 4.258 -3.218 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.069 6.018 -3.588 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -2.528 5.162 -5.389 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.893 6.041 -4.731 1.00 0.00 H new ATOM 300 N GLY A 24 -3.799 7.495 -2.438 1.00 0.00 N ATOM 301 CA GLY A 24 -4.248 8.660 -1.721 1.00 0.00 C ATOM 302 C GLY A 24 -5.513 8.403 -0.933 1.00 0.00 C ATOM 303 O GLY A 24 -5.693 7.326 -0.362 1.00 0.00 O ATOM 0 H GLY A 24 -4.536 6.840 -2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.462 8.990 -1.042 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.422 9.472 -2.427 1.00 0.00 H new ATOM 307 N VAL A 25 -6.390 9.393 -0.897 1.00 0.00 N ATOM 308 CA VAL A 25 -7.642 9.279 -0.167 1.00 0.00 C ATOM 309 C VAL A 25 -8.712 8.570 -0.989 1.00 0.00 C ATOM 310 O VAL A 25 -8.931 8.885 -2.157 1.00 0.00 O ATOM 311 CB VAL A 25 -8.170 10.659 0.291 1.00 0.00 C ATOM 312 CG1 VAL A 25 -7.251 11.257 1.343 1.00 0.00 C ATOM 313 CG2 VAL A 25 -8.320 11.615 -0.885 1.00 0.00 C ATOM 0 H VAL A 25 -6.257 10.288 -1.367 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.426 8.679 0.717 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.157 10.509 0.729 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.637 12.228 1.654 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.204 10.592 2.205 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.252 11.381 0.925 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -8.693 12.575 -0.528 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -7.351 11.757 -1.364 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.023 11.198 -1.606 1.00 0.00 H new ATOM 323 N GLY A 26 -9.372 7.612 -0.354 1.00 0.00 N ATOM 324 CA GLY A 26 -10.427 6.857 -1.004 1.00 0.00 C ATOM 325 C GLY A 26 -9.932 6.010 -2.160 1.00 0.00 C ATOM 326 O GLY A 26 -10.650 5.807 -3.138 1.00 0.00 O ATOM 0 H GLY A 26 -9.193 7.341 0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.908 6.211 -0.269 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.188 7.548 -1.368 1.00 0.00 H new ATOM 330 N ILE A 27 -8.712 5.506 -2.051 1.00 0.00 N ATOM 331 CA ILE A 27 -8.146 4.671 -3.096 1.00 0.00 C ATOM 332 C ILE A 27 -7.614 3.377 -2.501 1.00 0.00 C ATOM 333 O ILE A 27 -6.951 3.384 -1.466 1.00 0.00 O ATOM 334 CB ILE A 27 -7.006 5.380 -3.861 1.00 0.00 C ATOM 335 CG1 ILE A 27 -7.433 6.788 -4.289 1.00 0.00 C ATOM 336 CG2 ILE A 27 -6.598 4.561 -5.078 1.00 0.00 C ATOM 337 CD1 ILE A 27 -6.355 7.560 -5.018 1.00 0.00 C ATOM 0 H ILE A 27 -8.098 5.661 -1.252 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.948 4.461 -3.804 1.00 0.00 H new ATOM 0 HB ILE A 27 -6.149 5.469 -3.193 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -8.310 6.711 -4.932 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.734 7.350 -3.405 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.794 5.072 -5.608 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.253 3.578 -4.756 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -7.454 4.445 -5.743 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.733 8.546 -5.288 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.485 7.670 -4.371 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.069 7.021 -5.921 1.00 0.00 H new ATOM 349 N VAL A 28 -7.919 2.274 -3.157 1.00 0.00 N ATOM 350 CA VAL A 28 -7.486 0.961 -2.700 1.00 0.00 C ATOM 351 C VAL A 28 -6.124 0.607 -3.278 1.00 0.00 C ATOM 352 O VAL A 28 -5.326 -0.080 -2.643 1.00 0.00 O ATOM 353 CB VAL A 28 -8.506 -0.136 -3.073 1.00 0.00 C ATOM 354 CG1 VAL A 28 -9.816 0.083 -2.330 1.00 0.00 C ATOM 355 CG2 VAL A 28 -8.742 -0.169 -4.578 1.00 0.00 C ATOM 0 H VAL A 28 -8.469 2.258 -4.016 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.413 1.009 -1.614 1.00 0.00 H new ATOM 0 HB VAL A 28 -8.095 -1.100 -2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -10.525 -0.699 -2.604 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -9.635 0.049 -1.256 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -10.228 1.056 -2.598 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -9.464 -0.950 -4.816 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.129 0.796 -4.907 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -7.802 -0.376 -5.089 1.00 0.00 H new ATOM 365 N ALA A 29 -5.863 1.084 -4.486 1.00 0.00 N ATOM 366 CA ALA A 29 -4.597 0.828 -5.148 1.00 0.00 C ATOM 367 C ALA A 29 -3.503 1.683 -4.532 1.00 0.00 C ATOM 368 O ALA A 29 -3.763 2.801 -4.088 1.00 0.00 O ATOM 369 CB ALA A 29 -4.715 1.090 -6.641 1.00 0.00 C ATOM 0 H ALA A 29 -6.515 1.652 -5.027 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.333 -0.220 -5.010 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.757 0.893 -7.122 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -5.476 0.435 -7.066 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.997 2.130 -6.807 1.00 0.00 H new ATOM 375 N GLY A 30 -2.291 1.156 -4.496 1.00 0.00 N ATOM 376 CA GLY A 30 -1.189 1.896 -3.926 1.00 0.00 C ATOM 377 C GLY A 30 0.141 1.242 -4.210 1.00 0.00 C ATOM 378 O GLY A 30 0.279 0.507 -5.187 1.00 0.00 O ATOM 0 H GLY A 30 -2.051 0.230 -4.851 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.187 2.909 -4.327 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.328 1.980 -2.848 1.00 0.00 H new ATOM 382 N VAL A 31 1.119 1.505 -3.361 1.00 0.00 N ATOM 383 CA VAL A 31 2.447 0.944 -3.524 1.00 0.00 C ATOM 384 C VAL A 31 3.151 0.811 -2.175 1.00 0.00 C ATOM 385 O VAL A 31 2.999 1.670 -1.304 1.00 0.00 O ATOM 386 CB VAL A 31 3.296 1.818 -4.483 1.00 0.00 C ATOM 387 CG1 VAL A 31 3.500 3.217 -3.917 1.00 0.00 C ATOM 388 CG2 VAL A 31 4.634 1.163 -4.789 1.00 0.00 C ATOM 0 H VAL A 31 1.016 2.109 -2.545 1.00 0.00 H new ATOM 0 HA VAL A 31 2.340 -0.050 -3.958 1.00 0.00 H new ATOM 0 HB VAL A 31 2.743 1.908 -5.418 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.099 3.807 -4.611 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.532 3.697 -3.775 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.016 3.150 -2.959 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.205 1.801 -5.464 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.191 1.024 -3.863 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.466 0.195 -5.260 1.00 0.00 H new ATOM 398 N CYS A 32 3.923 -0.259 -2.009 1.00 0.00 N ATOM 399 CA CYS A 32 4.665 -0.477 -0.769 1.00 0.00 C ATOM 400 C CYS A 32 5.635 0.680 -0.552 1.00 0.00 C ATOM 401 O CYS A 32 6.337 1.083 -1.485 1.00 0.00 O ATOM 402 CB CYS A 32 5.456 -1.785 -0.831 1.00 0.00 C ATOM 403 SG CYS A 32 4.535 -3.202 -1.515 1.00 0.00 S ATOM 0 H CYS A 32 4.052 -0.986 -2.713 1.00 0.00 H new ATOM 0 HA CYS A 32 3.953 -0.535 0.055 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.350 -1.625 -1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.791 -2.039 0.175 1.00 0.00 H new ATOM 408 N VAL A 33 5.665 1.213 0.661 1.00 0.00 N ATOM 409 CA VAL A 33 6.550 2.329 0.984 1.00 0.00 C ATOM 410 C VAL A 33 8.018 1.915 0.950 1.00 0.00 C ATOM 411 O VAL A 33 8.306 0.724 0.703 1.00 0.00 O ATOM 412 CB VAL A 33 6.228 2.933 2.366 1.00 0.00 C ATOM 413 CG1 VAL A 33 4.905 3.677 2.323 1.00 0.00 C ATOM 414 CG2 VAL A 33 6.198 1.856 3.438 1.00 0.00 C ATOM 415 OXT VAL A 33 8.885 2.785 1.168 1.00 0.00 O ATOM 0 H VAL A 33 5.088 0.893 1.439 1.00 0.00 H new ATOM 0 HA VAL A 33 6.377 3.085 0.218 1.00 0.00 H new ATOM 0 HB VAL A 33 7.018 3.640 2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.692 4.097 3.306 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.963 4.481 1.589 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.109 2.987 2.043 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.969 2.309 4.403 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.433 1.119 3.192 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.170 1.366 3.489 1.00 0.00 H new TER 425 VAL A 33