USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 181 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 Set 1.1: A 10 TYR OH : rot 5:sc= 0.625 USER MOD Set 1.2: A 12 ASN :FLIP amide:sc= -1.1 F(o=-5.1!,f=-0.69) USER MOD Set 1.3: A 19 GLN :FLIP amide:sc= -0.211 F(o=-2.7,f=-0.69) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 15 THR OG1 : rot -59:sc= -0.803 USER MOD Single : A 17 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.282) USER MOD Single : A 21 MET CE :methyl 141:sc= -3.06 (180deg=-7.53!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.190 -3.695 -0.891 1.00 14.02 N ATOM 2 CA GLY A 1 -1.443 -4.933 -1.011 1.00 3.11 C ATOM 3 C GLY A 1 -1.356 -5.421 -2.443 1.00 71.42 C ATOM 4 O GLY A 1 -2.289 -6.043 -2.952 1.00 12.43 O ATOM 0 H1 GLY A 1 -2.221 -3.403 0.107 1.00 14.02 H new ATOM 0 H2 GLY A 1 -1.726 -2.954 -1.454 1.00 14.02 H new ATOM 0 H3 GLY A 1 -3.159 -3.839 -1.239 1.00 14.02 H new ATOM 0 HA2 GLY A 1 -0.437 -4.786 -0.619 1.00 3.11 H new ATOM 0 HA3 GLY A 1 -1.916 -5.700 -0.397 1.00 3.11 H new ATOM 8 N SER A 2 -0.233 -5.139 -3.096 1.00 55.14 N ATOM 9 CA SER A 2 -0.031 -5.549 -4.481 1.00 22.11 C ATOM 10 C SER A 2 1.284 -6.308 -4.636 1.00 13.21 C ATOM 11 O SER A 2 1.314 -7.421 -5.162 1.00 10.33 O ATOM 12 CB SER A 2 -0.040 -4.328 -5.403 1.00 70.52 C ATOM 13 OG SER A 2 0.754 -4.554 -6.555 1.00 54.24 O ATOM 0 H SER A 2 0.550 -4.629 -2.689 1.00 55.14 H new ATOM 0 HA SER A 2 -0.849 -6.213 -4.761 1.00 22.11 H new ATOM 0 HB2 SER A 2 -1.063 -4.101 -5.701 1.00 70.52 H new ATOM 0 HB3 SER A 2 0.335 -3.458 -4.864 1.00 70.52 H new ATOM 0 HG SER A 2 0.731 -3.760 -7.129 1.00 54.24 H new ATOM 19 N LYS A 3 2.370 -5.697 -4.174 1.00 72.32 N ATOM 20 CA LYS A 3 3.689 -6.313 -4.259 1.00 34.20 C ATOM 21 C LYS A 3 4.055 -6.998 -2.946 1.00 52.01 C ATOM 22 O LYS A 3 3.428 -6.760 -1.914 1.00 12.14 O ATOM 23 CB LYS A 3 4.744 -5.262 -4.610 1.00 13.45 C ATOM 24 CG LYS A 3 5.619 -5.648 -5.789 1.00 50.23 C ATOM 25 CD LYS A 3 6.151 -4.423 -6.513 1.00 44.33 C ATOM 26 CE LYS A 3 5.087 -3.790 -7.396 1.00 75.54 C ATOM 27 NZ LYS A 3 5.364 -4.009 -8.843 1.00 45.50 N ATOM 0 H LYS A 3 2.363 -4.775 -3.737 1.00 72.32 H new ATOM 0 HA LYS A 3 3.661 -7.067 -5.046 1.00 34.20 H new ATOM 0 HB2 LYS A 3 4.245 -4.319 -4.832 1.00 13.45 H new ATOM 0 HB3 LYS A 3 5.377 -5.090 -3.739 1.00 13.45 H new ATOM 0 HG2 LYS A 3 6.453 -6.257 -5.440 1.00 50.23 H new ATOM 0 HG3 LYS A 3 5.045 -6.262 -6.484 1.00 50.23 H new ATOM 0 HD2 LYS A 3 6.502 -3.692 -5.784 1.00 44.33 H new ATOM 0 HD3 LYS A 3 7.010 -4.704 -7.122 1.00 44.33 H new ATOM 0 HE2 LYS A 3 4.112 -4.208 -7.146 1.00 75.54 H new ATOM 0 HE3 LYS A 3 5.037 -2.720 -7.194 1.00 75.54 H new ATOM 0 HZ1 LYS A 3 4.616 -3.562 -9.411 1.00 45.50 H new ATOM 0 HZ2 LYS A 3 6.283 -3.588 -9.088 1.00 45.50 H new ATOM 0 HZ3 LYS A 3 5.387 -5.030 -9.042 1.00 45.50 H new ATOM 41 N LYS A 4 5.075 -7.849 -2.992 1.00 14.50 N ATOM 42 CA LYS A 4 5.527 -8.566 -1.806 1.00 71.21 C ATOM 43 C LYS A 4 6.916 -8.098 -1.384 1.00 31.22 C ATOM 44 O LYS A 4 7.926 -8.748 -1.655 1.00 75.35 O ATOM 45 CB LYS A 4 5.544 -10.073 -2.072 1.00 71.13 C ATOM 46 CG LYS A 4 4.167 -10.661 -2.326 1.00 72.52 C ATOM 47 CD LYS A 4 4.225 -11.806 -3.324 1.00 31.33 C ATOM 48 CE LYS A 4 4.162 -11.301 -4.757 1.00 15.32 C ATOM 49 NZ LYS A 4 3.891 -12.402 -5.722 1.00 43.00 N ATOM 0 H LYS A 4 5.604 -8.059 -3.838 1.00 14.50 H new ATOM 0 HA LYS A 4 4.830 -8.354 -0.996 1.00 71.21 H new ATOM 0 HB2 LYS A 4 6.180 -10.274 -2.934 1.00 71.13 H new ATOM 0 HB3 LYS A 4 5.994 -10.579 -1.218 1.00 71.13 H new ATOM 0 HG2 LYS A 4 3.743 -11.017 -1.387 1.00 72.52 H new ATOM 0 HG3 LYS A 4 3.502 -9.883 -2.701 1.00 72.52 H new ATOM 0 HD2 LYS A 4 5.145 -12.372 -3.177 1.00 31.33 H new ATOM 0 HD3 LYS A 4 3.397 -12.491 -3.142 1.00 31.33 H new ATOM 0 HE2 LYS A 4 3.382 -10.544 -4.841 1.00 15.32 H new ATOM 0 HE3 LYS A 4 5.105 -10.817 -5.013 1.00 15.32 H new ATOM 0 HZ1 LYS A 4 3.856 -12.017 -6.687 1.00 43.00 H new ATOM 0 HZ2 LYS A 4 4.648 -13.112 -5.660 1.00 43.00 H new ATOM 0 HZ3 LYS A 4 2.979 -12.847 -5.494 1.00 43.00 H new ATOM 63 N PRO A 5 6.971 -6.944 -0.702 1.00 33.41 N ATOM 64 CA PRO A 5 8.230 -6.365 -0.226 1.00 24.32 C ATOM 65 C PRO A 5 8.850 -7.177 0.906 1.00 24.22 C ATOM 66 O PRO A 5 9.668 -8.066 0.670 1.00 24.43 O ATOM 67 CB PRO A 5 7.817 -4.979 0.275 1.00 72.14 C ATOM 68 CG PRO A 5 6.376 -5.118 0.627 1.00 51.23 C ATOM 69 CD PRO A 5 5.807 -6.117 -0.343 1.00 0.42 C ATOM 0 HA PRO A 5 8.989 -6.342 -1.008 1.00 24.32 H new ATOM 0 HB2 PRO A 5 8.409 -4.678 1.140 1.00 72.14 H new ATOM 0 HB3 PRO A 5 7.966 -4.220 -0.493 1.00 72.14 H new ATOM 0 HG2 PRO A 5 6.257 -5.461 1.655 1.00 51.23 H new ATOM 0 HG3 PRO A 5 5.861 -4.161 0.548 1.00 51.23 H new ATOM 0 HD2 PRO A 5 5.016 -6.713 0.112 1.00 0.42 H new ATOM 0 HD3 PRO A 5 5.376 -5.628 -1.217 1.00 0.42 H new ATOM 77 N VAL A 6 8.455 -6.866 2.137 1.00 64.02 N ATOM 78 CA VAL A 6 8.971 -7.568 3.306 1.00 63.12 C ATOM 79 C VAL A 6 7.931 -8.527 3.875 1.00 42.35 C ATOM 80 O VAL A 6 6.763 -8.181 4.052 1.00 40.40 O ATOM 81 CB VAL A 6 9.402 -6.582 4.408 1.00 33.10 C ATOM 82 CG1 VAL A 6 9.953 -7.333 5.611 1.00 41.34 C ATOM 83 CG2 VAL A 6 10.426 -5.595 3.869 1.00 25.42 C ATOM 0 H VAL A 6 7.779 -6.132 2.350 1.00 64.02 H new ATOM 0 HA VAL A 6 9.841 -8.135 2.976 1.00 63.12 H new ATOM 0 HB VAL A 6 8.526 -6.020 4.732 1.00 33.10 H new ATOM 0 HG11 VAL A 6 10.252 -6.620 6.379 1.00 41.34 H new ATOM 0 HG12 VAL A 6 9.184 -7.995 6.010 1.00 41.34 H new ATOM 0 HG13 VAL A 6 10.818 -7.923 5.307 1.00 41.34 H new ATOM 0 HG21 VAL A 6 10.719 -4.906 4.661 1.00 25.42 H new ATOM 0 HG22 VAL A 6 11.303 -6.137 3.516 1.00 25.42 H new ATOM 0 HG23 VAL A 6 9.990 -5.033 3.043 1.00 25.42 H new ATOM 93 N PRO A 7 8.363 -9.762 4.168 1.00 22.05 N ATOM 94 CA PRO A 7 7.485 -10.797 4.723 1.00 42.31 C ATOM 95 C PRO A 7 7.068 -10.495 6.158 1.00 2.03 C ATOM 96 O PRO A 7 6.879 -11.407 6.964 1.00 54.31 O ATOM 97 CB PRO A 7 8.349 -12.060 4.671 1.00 15.31 C ATOM 98 CG PRO A 7 9.752 -11.561 4.708 1.00 52.02 C ATOM 99 CD PRO A 7 9.742 -10.244 3.983 1.00 43.33 C ATOM 0 HA PRO A 7 6.551 -10.880 4.168 1.00 42.31 H new ATOM 0 HB2 PRO A 7 8.140 -12.717 5.515 1.00 15.31 H new ATOM 0 HB3 PRO A 7 8.157 -12.634 3.765 1.00 15.31 H new ATOM 0 HG2 PRO A 7 10.096 -11.438 5.735 1.00 52.02 H new ATOM 0 HG3 PRO A 7 10.430 -12.266 4.227 1.00 52.02 H new ATOM 0 HD2 PRO A 7 10.470 -9.549 4.402 1.00 43.33 H new ATOM 0 HD3 PRO A 7 9.987 -10.365 2.928 1.00 43.33 H new ATOM 107 N ILE A 8 6.927 -9.211 6.471 1.00 31.40 N ATOM 108 CA ILE A 8 6.531 -8.791 7.809 1.00 13.22 C ATOM 109 C ILE A 8 5.148 -9.326 8.167 1.00 43.11 C ATOM 110 O ILE A 8 4.459 -9.903 7.326 1.00 73.50 O ATOM 111 CB ILE A 8 6.524 -7.256 7.938 1.00 20.12 C ATOM 112 CG1 ILE A 8 5.953 -6.619 6.670 1.00 42.52 C ATOM 113 CG2 ILE A 8 7.930 -6.741 8.210 1.00 74.31 C ATOM 114 CD1 ILE A 8 4.624 -7.203 6.245 1.00 10.35 C ATOM 0 H ILE A 8 7.081 -8.444 5.816 1.00 31.40 H new ATOM 0 HA ILE A 8 7.267 -9.203 8.499 1.00 13.22 H new ATOM 0 HB ILE A 8 5.888 -6.979 8.779 1.00 20.12 H new ATOM 0 HG12 ILE A 8 5.834 -5.548 6.833 1.00 42.52 H new ATOM 0 HG13 ILE A 8 6.670 -6.740 5.858 1.00 42.52 H new ATOM 0 HG21 ILE A 8 7.909 -5.655 8.299 1.00 74.31 H new ATOM 0 HG22 ILE A 8 8.303 -7.174 9.138 1.00 74.31 H new ATOM 0 HG23 ILE A 8 8.587 -7.025 7.388 1.00 74.31 H new ATOM 0 HD11 ILE A 8 4.280 -6.703 5.339 1.00 10.35 H new ATOM 0 HD12 ILE A 8 4.741 -8.269 6.049 1.00 10.35 H new ATOM 0 HD13 ILE A 8 3.892 -7.058 7.040 1.00 10.35 H new ATOM 126 N ILE A 9 4.749 -9.128 9.419 1.00 61.23 N ATOM 127 CA ILE A 9 3.448 -9.588 9.887 1.00 74.24 C ATOM 128 C ILE A 9 2.391 -8.500 9.731 1.00 42.40 C ATOM 129 O ILE A 9 2.661 -7.321 9.963 1.00 52.34 O ATOM 130 CB ILE A 9 3.503 -10.027 11.362 1.00 74.33 C ATOM 131 CG1 ILE A 9 2.094 -10.317 11.883 1.00 34.51 C ATOM 132 CG2 ILE A 9 4.177 -8.958 12.208 1.00 55.40 C ATOM 133 CD1 ILE A 9 1.391 -11.431 11.138 1.00 23.24 C ATOM 0 H ILE A 9 5.308 -8.652 10.127 1.00 61.23 H new ATOM 0 HA ILE A 9 3.177 -10.445 9.271 1.00 74.24 H new ATOM 0 HB ILE A 9 4.091 -10.942 11.432 1.00 74.33 H new ATOM 0 HG12 ILE A 9 2.153 -10.578 12.940 1.00 34.51 H new ATOM 0 HG13 ILE A 9 1.495 -9.409 11.812 1.00 34.51 H new ATOM 0 HG21 ILE A 9 4.208 -9.283 13.248 1.00 55.40 H new ATOM 0 HG22 ILE A 9 5.193 -8.796 11.848 1.00 55.40 H new ATOM 0 HG23 ILE A 9 3.614 -8.028 12.135 1.00 55.40 H new ATOM 0 HD11 ILE A 9 0.398 -11.582 11.561 1.00 23.24 H new ATOM 0 HD12 ILE A 9 1.300 -11.164 10.085 1.00 23.24 H new ATOM 0 HD13 ILE A 9 1.968 -12.351 11.230 1.00 23.24 H new ATOM 145 N TYR A 10 1.188 -8.903 9.339 1.00 52.40 N ATOM 146 CA TYR A 10 0.090 -7.961 9.152 1.00 71.52 C ATOM 147 C TYR A 10 -1.202 -8.505 9.754 1.00 12.11 C ATOM 148 O TYR A 10 -1.557 -9.666 9.549 1.00 25.32 O ATOM 149 CB TYR A 10 -0.111 -7.670 7.664 1.00 52.52 C ATOM 150 CG TYR A 10 -1.024 -8.656 6.971 1.00 22.21 C ATOM 151 CD1 TYR A 10 -0.559 -9.907 6.582 1.00 54.42 C ATOM 152 CD2 TYR A 10 -2.350 -8.338 6.705 1.00 3.10 C ATOM 153 CE1 TYR A 10 -1.389 -10.811 5.948 1.00 72.21 C ATOM 154 CE2 TYR A 10 -3.187 -9.237 6.073 1.00 10.31 C ATOM 155 CZ TYR A 10 -2.702 -10.472 5.696 1.00 12.23 C ATOM 156 OH TYR A 10 -3.533 -11.369 5.065 1.00 23.33 O ATOM 0 H TYR A 10 0.948 -9.875 9.144 1.00 52.40 H new ATOM 0 HA TYR A 10 0.347 -7.035 9.665 1.00 71.52 H new ATOM 0 HB2 TYR A 10 -0.521 -6.667 7.551 1.00 52.52 H new ATOM 0 HB3 TYR A 10 0.859 -7.675 7.167 1.00 52.52 H new ATOM 0 HD1 TYR A 10 0.468 -10.177 6.779 1.00 54.42 H new ATOM 0 HD2 TYR A 10 -2.733 -7.371 6.997 1.00 3.10 H new ATOM 0 HE1 TYR A 10 -1.012 -11.778 5.651 1.00 72.21 H new ATOM 0 HE2 TYR A 10 -4.216 -8.974 5.875 1.00 10.31 H new ATOM 0 HH TYR A 10 -3.061 -12.218 4.937 1.00 23.33 H new ATOM 166 N CYS A 11 -1.903 -7.656 10.498 1.00 11.12 N ATOM 167 CA CYS A 11 -3.156 -8.048 11.131 1.00 14.04 C ATOM 168 C CYS A 11 -4.351 -7.633 10.277 1.00 43.11 C ATOM 169 O CYS A 11 -4.609 -6.445 10.088 1.00 22.02 O ATOM 170 CB CYS A 11 -3.268 -7.420 12.522 1.00 24.22 C ATOM 171 SG CYS A 11 -2.120 -8.124 13.750 1.00 72.14 S ATOM 0 H CYS A 11 -1.624 -6.691 10.677 1.00 11.12 H new ATOM 0 HA CYS A 11 -3.160 -9.134 11.228 1.00 14.04 H new ATOM 0 HB2 CYS A 11 -3.085 -6.349 12.441 1.00 24.22 H new ATOM 0 HB3 CYS A 11 -4.289 -7.542 12.883 1.00 24.22 H new ATOM 176 N ASN A 12 -5.076 -8.621 9.763 1.00 24.41 N ATOM 177 CA ASN A 12 -6.243 -8.359 8.928 1.00 25.45 C ATOM 178 C ASN A 12 -7.512 -8.300 9.772 1.00 75.40 C ATOM 179 O ASN A 12 -8.159 -9.320 10.010 1.00 34.43 O ATOM 180 CB ASN A 12 -6.380 -9.440 7.854 1.00 31.22 C ATOM 181 CG ASN A 12 -6.838 -8.877 6.523 1.00 50.12 C ATOM 182 OD1 ASN A 12 -7.731 -7.895 6.571 1.00 25.13 O flip ATOM 183 ND2 ASN A 12 -6.394 -9.319 5.463 1.00 32.45 N flip ATOM 0 H ASN A 12 -4.876 -9.610 9.910 1.00 24.41 H new ATOM 0 HA ASN A 12 -6.104 -7.392 8.444 1.00 25.45 H new ATOM 0 HB2 ASN A 12 -5.421 -9.942 7.723 1.00 31.22 H new ATOM 0 HB3 ASN A 12 -7.091 -10.195 8.190 1.00 31.22 H new ATOM 0 HD21 ASN A 12 -5.709 -10.075 5.473 1.00 32.45 H new ATOM 0 HD22 ASN A 12 -6.711 -8.930 4.575 1.00 32.45 H new ATOM 190 N ARG A 13 -7.863 -7.099 10.220 1.00 33.52 N ATOM 191 CA ARG A 13 -9.055 -6.907 11.037 1.00 32.24 C ATOM 192 C ARG A 13 -10.265 -7.586 10.402 1.00 53.30 C ATOM 193 O ARG A 13 -11.149 -8.082 11.101 1.00 52.23 O ATOM 194 CB ARG A 13 -9.335 -5.415 11.227 1.00 64.14 C ATOM 195 CG ARG A 13 -9.396 -4.987 12.684 1.00 75.03 C ATOM 196 CD ARG A 13 -10.326 -3.799 12.876 1.00 32.23 C ATOM 197 NE ARG A 13 -10.282 -3.285 14.243 1.00 61.43 N ATOM 198 CZ ARG A 13 -9.268 -2.579 14.730 1.00 51.55 C ATOM 199 NH1 ARG A 13 -8.221 -2.303 13.965 1.00 5.52 N ATOM 200 NH2 ARG A 13 -9.301 -2.146 15.983 1.00 12.34 N ATOM 0 H ARG A 13 -7.339 -6.245 10.031 1.00 33.52 H new ATOM 0 HA ARG A 13 -8.874 -7.362 12.011 1.00 32.24 H new ATOM 0 HB2 ARG A 13 -8.559 -4.841 10.721 1.00 64.14 H new ATOM 0 HB3 ARG A 13 -10.280 -5.167 10.745 1.00 64.14 H new ATOM 0 HG2 ARG A 13 -9.739 -5.822 13.296 1.00 75.03 H new ATOM 0 HG3 ARG A 13 -8.396 -4.727 13.031 1.00 75.03 H new ATOM 0 HD2 ARG A 13 -10.049 -3.006 12.181 1.00 32.23 H new ATOM 0 HD3 ARG A 13 -11.347 -4.094 12.632 1.00 32.23 H new ATOM 0 HE ARG A 13 -11.073 -3.479 14.857 1.00 61.43 H new ATOM 0 HH11 ARG A 13 -8.193 -2.633 13.000 1.00 5.52 H new ATOM 0 HH12 ARG A 13 -7.443 -1.761 14.341 1.00 5.52 H new ATOM 0 HH21 ARG A 13 -10.106 -2.355 16.574 1.00 12.34 H new ATOM 0 HH22 ARG A 13 -8.522 -1.604 16.356 1.00 12.34 H new ATOM 214 N ARG A 14 -10.298 -7.603 9.073 1.00 1.45 N ATOM 215 CA ARG A 14 -11.400 -8.218 8.344 1.00 21.20 C ATOM 216 C ARG A 14 -11.612 -9.660 8.795 1.00 31.31 C ATOM 217 O ARG A 14 -12.746 -10.129 8.901 1.00 20.23 O ATOM 218 CB ARG A 14 -11.129 -8.178 6.839 1.00 40.10 C ATOM 219 CG ARG A 14 -11.410 -6.825 6.205 1.00 33.34 C ATOM 220 CD ARG A 14 -10.138 -6.007 6.051 1.00 62.24 C ATOM 221 NE ARG A 14 -9.435 -6.318 4.809 1.00 40.13 N ATOM 222 CZ ARG A 14 -8.551 -5.505 4.241 1.00 0.23 C ATOM 223 NH1 ARG A 14 -8.263 -4.338 4.802 1.00 62.40 N ATOM 224 NH2 ARG A 14 -7.953 -5.858 3.111 1.00 63.21 N ATOM 0 H ARG A 14 -9.574 -7.198 8.480 1.00 1.45 H new ATOM 0 HA ARG A 14 -12.306 -7.651 8.558 1.00 21.20 H new ATOM 0 HB2 ARG A 14 -10.088 -8.445 6.659 1.00 40.10 H new ATOM 0 HB3 ARG A 14 -11.742 -8.934 6.348 1.00 40.10 H new ATOM 0 HG2 ARG A 14 -11.872 -6.969 5.228 1.00 33.34 H new ATOM 0 HG3 ARG A 14 -12.125 -6.276 6.818 1.00 33.34 H new ATOM 0 HD2 ARG A 14 -10.385 -4.946 6.072 1.00 62.24 H new ATOM 0 HD3 ARG A 14 -9.479 -6.198 6.898 1.00 62.24 H new ATOM 0 HE ARG A 14 -9.634 -7.208 4.353 1.00 40.13 H new ATOM 0 HH11 ARG A 14 -8.721 -4.063 5.671 1.00 62.40 H new ATOM 0 HH12 ARG A 14 -7.584 -3.715 4.364 1.00 62.40 H new ATOM 0 HH21 ARG A 14 -8.172 -6.755 2.677 1.00 63.21 H new ATOM 0 HH22 ARG A 14 -7.275 -5.233 2.676 1.00 63.21 H new ATOM 238 N THR A 15 -10.513 -10.360 9.059 1.00 31.31 N ATOM 239 CA THR A 15 -10.578 -11.749 9.497 1.00 51.12 C ATOM 240 C THR A 15 -10.081 -11.897 10.930 1.00 21.41 C ATOM 241 O THR A 15 -9.944 -13.010 11.438 1.00 12.40 O ATOM 242 CB THR A 15 -9.748 -12.666 8.580 1.00 64.53 C ATOM 243 OG1 THR A 15 -8.569 -13.105 9.264 1.00 63.53 O ATOM 244 CG2 THR A 15 -9.358 -11.943 7.300 1.00 44.32 C ATOM 0 H THR A 15 -9.567 -9.988 8.977 1.00 31.31 H new ATOM 0 HA THR A 15 -11.625 -12.048 9.446 1.00 51.12 H new ATOM 0 HB THR A 15 -10.359 -13.530 8.318 1.00 64.53 H new ATOM 0 HG1 THR A 15 -8.036 -12.327 9.529 1.00 63.53 H new ATOM 0 HG21 THR A 15 -8.772 -12.611 6.669 1.00 44.32 H new ATOM 0 HG22 THR A 15 -10.258 -11.636 6.767 1.00 44.32 H new ATOM 0 HG23 THR A 15 -8.764 -11.063 7.546 1.00 44.32 H new ATOM 252 N GLY A 16 -9.812 -10.768 11.579 1.00 71.24 N ATOM 253 CA GLY A 16 -9.333 -10.795 12.948 1.00 33.23 C ATOM 254 C GLY A 16 -8.208 -11.790 13.149 1.00 24.15 C ATOM 255 O GLY A 16 -8.264 -12.630 14.048 1.00 2.11 O ATOM 0 H GLY A 16 -9.917 -9.835 11.180 1.00 71.24 H new ATOM 0 HA2 GLY A 16 -8.988 -9.800 13.229 1.00 33.23 H new ATOM 0 HA3 GLY A 16 -10.159 -11.046 13.614 1.00 33.23 H new ATOM 259 N LYS A 17 -7.182 -11.698 12.310 1.00 22.10 N ATOM 260 CA LYS A 17 -6.037 -12.597 12.398 1.00 11.14 C ATOM 261 C LYS A 17 -4.824 -12.004 11.690 1.00 45.31 C ATOM 262 O LYS A 17 -4.948 -11.402 10.623 1.00 64.24 O ATOM 263 CB LYS A 17 -6.383 -13.957 11.788 1.00 25.35 C ATOM 264 CG LYS A 17 -5.966 -14.095 10.334 1.00 34.22 C ATOM 265 CD LYS A 17 -6.587 -15.324 9.691 1.00 41.02 C ATOM 266 CE LYS A 17 -5.633 -16.509 9.718 1.00 54.33 C ATOM 267 NZ LYS A 17 -5.672 -17.222 11.024 1.00 21.22 N ATOM 0 H LYS A 17 -7.120 -11.009 11.560 1.00 22.10 H new ATOM 0 HA LYS A 17 -5.791 -12.730 13.452 1.00 11.14 H new ATOM 0 HB2 LYS A 17 -5.900 -14.741 12.372 1.00 25.35 H new ATOM 0 HB3 LYS A 17 -7.458 -14.118 11.866 1.00 25.35 H new ATOM 0 HG2 LYS A 17 -6.265 -13.204 9.782 1.00 34.22 H new ATOM 0 HG3 LYS A 17 -4.880 -14.159 10.270 1.00 34.22 H new ATOM 0 HD2 LYS A 17 -7.507 -15.584 10.214 1.00 41.02 H new ATOM 0 HD3 LYS A 17 -6.860 -15.098 8.660 1.00 41.02 H new ATOM 0 HE2 LYS A 17 -5.892 -17.202 8.918 1.00 54.33 H new ATOM 0 HE3 LYS A 17 -4.618 -16.163 9.523 1.00 54.33 H new ATOM 0 HZ1 LYS A 17 -5.231 -18.158 10.922 1.00 21.22 H new ATOM 0 HZ2 LYS A 17 -5.152 -16.671 11.736 1.00 21.22 H new ATOM 0 HZ3 LYS A 17 -6.660 -17.336 11.328 1.00 21.22 H new ATOM 281 N CYS A 18 -3.650 -12.178 12.289 1.00 34.02 N ATOM 282 CA CYS A 18 -2.414 -11.661 11.716 1.00 62.24 C ATOM 283 C CYS A 18 -1.688 -12.744 10.923 1.00 62.14 C ATOM 284 O CYS A 18 -1.555 -13.878 11.381 1.00 21.40 O ATOM 285 CB CYS A 18 -1.501 -11.123 12.819 1.00 21.32 C ATOM 286 SG CYS A 18 -2.344 -10.045 14.022 1.00 63.23 S ATOM 0 H CYS A 18 -3.530 -12.674 13.172 1.00 34.02 H new ATOM 0 HA CYS A 18 -2.670 -10.848 11.037 1.00 62.24 H new ATOM 0 HB2 CYS A 18 -1.056 -11.964 13.350 1.00 21.32 H new ATOM 0 HB3 CYS A 18 -0.683 -10.568 12.360 1.00 21.32 H new ATOM 291 N GLN A 19 -1.221 -12.385 9.731 1.00 4.44 N ATOM 292 CA GLN A 19 -0.509 -13.326 8.875 1.00 43.42 C ATOM 293 C GLN A 19 0.669 -12.648 8.183 1.00 43.24 C ATOM 294 O GLN A 19 0.974 -11.486 8.451 1.00 44.32 O ATOM 295 CB GLN A 19 -1.458 -13.916 7.831 1.00 61.22 C ATOM 296 CG GLN A 19 -2.828 -13.257 7.812 1.00 64.11 C ATOM 297 CD GLN A 19 -3.747 -13.851 6.763 1.00 62.30 C ATOM 298 OE1 GLN A 19 -3.225 -14.039 5.556 1.00 51.41 O flip ATOM 299 NE2 GLN A 19 -4.913 -14.139 7.034 1.00 13.12 N flip ATOM 0 H GLN A 19 -1.323 -11.450 9.337 1.00 4.44 H new ATOM 0 HA GLN A 19 -0.125 -14.130 9.502 1.00 43.42 H new ATOM 0 HB2 GLN A 19 -1.004 -13.820 6.845 1.00 61.22 H new ATOM 0 HB3 GLN A 19 -1.579 -14.982 8.024 1.00 61.22 H new ATOM 0 HG2 GLN A 19 -3.290 -13.359 8.794 1.00 64.11 H new ATOM 0 HG3 GLN A 19 -2.711 -12.190 7.625 1.00 64.11 H new ATOM 0 HE21 GLN A 19 -5.273 -13.978 7.975 1.00 13.12 H new ATOM 0 HE22 GLN A 19 -5.519 -14.539 6.318 1.00 13.12 H new ATOM 308 N ARG A 20 1.328 -13.382 7.291 1.00 14.25 N ATOM 309 CA ARG A 20 2.473 -12.852 6.562 1.00 3.20 C ATOM 310 C ARG A 20 2.139 -12.667 5.085 1.00 51.42 C ATOM 311 O ARG A 20 1.729 -13.609 4.408 1.00 34.24 O ATOM 312 CB ARG A 20 3.676 -13.786 6.710 1.00 12.34 C ATOM 313 CG ARG A 20 3.410 -15.202 6.227 1.00 23.12 C ATOM 314 CD ARG A 20 3.928 -16.234 7.217 1.00 74.54 C ATOM 315 NE ARG A 20 3.034 -16.392 8.361 1.00 72.02 N ATOM 316 CZ ARG A 20 3.383 -17.003 9.487 1.00 31.24 C ATOM 317 NH1 ARG A 20 4.600 -17.511 9.620 1.00 24.21 N ATOM 318 NH2 ARG A 20 2.513 -17.107 10.484 1.00 4.34 N ATOM 0 H ARG A 20 1.088 -14.345 7.057 1.00 14.25 H new ATOM 0 HA ARG A 20 2.722 -11.879 6.985 1.00 3.20 H new ATOM 0 HB2 ARG A 20 4.517 -13.373 6.153 1.00 12.34 H new ATOM 0 HB3 ARG A 20 3.973 -13.818 7.758 1.00 12.34 H new ATOM 0 HG2 ARG A 20 2.339 -15.342 6.080 1.00 23.12 H new ATOM 0 HG3 ARG A 20 3.887 -15.353 5.259 1.00 23.12 H new ATOM 0 HD2 ARG A 20 4.045 -17.193 6.713 1.00 74.54 H new ATOM 0 HD3 ARG A 20 4.916 -15.936 7.568 1.00 74.54 H new ATOM 0 HE ARG A 20 2.090 -16.012 8.291 1.00 72.02 H new ATOM 0 HH11 ARG A 20 5.271 -17.433 8.856 1.00 24.21 H new ATOM 0 HH12 ARG A 20 4.865 -17.980 10.486 1.00 24.21 H new ATOM 0 HH21 ARG A 20 1.575 -16.717 10.386 1.00 4.34 H new ATOM 0 HH22 ARG A 20 2.782 -17.577 11.349 1.00 4.34 H new ATOM 332 N MET A 21 2.317 -11.445 4.592 1.00 72.33 N ATOM 333 CA MET A 21 2.034 -11.137 3.195 1.00 64.14 C ATOM 334 C MET A 21 3.325 -10.874 2.424 1.00 34.54 C ATOM 335 O MET A 21 4.344 -11.525 2.660 1.00 53.22 O ATOM 336 CB MET A 21 1.111 -9.922 3.095 1.00 52.51 C ATOM 337 CG MET A 21 1.510 -8.778 4.013 1.00 44.31 C ATOM 338 SD MET A 21 0.551 -7.280 3.715 1.00 62.41 S ATOM 339 CE MET A 21 -1.110 -7.948 3.658 1.00 62.14 C ATOM 0 H MET A 21 2.655 -10.653 5.139 1.00 72.33 H new ATOM 0 HA MET A 21 1.536 -12.000 2.753 1.00 64.14 H new ATOM 0 HB2 MET A 21 1.104 -9.565 2.065 1.00 52.51 H new ATOM 0 HB3 MET A 21 0.093 -10.229 3.333 1.00 52.51 H new ATOM 0 HG2 MET A 21 1.380 -9.087 5.050 1.00 44.31 H new ATOM 0 HG3 MET A 21 2.569 -8.560 3.876 1.00 44.31 H new ATOM 0 HE1 MET A 21 -1.796 -7.261 4.155 1.00 62.14 H new ATOM 0 HE2 MET A 21 -1.415 -8.077 2.619 1.00 62.14 H new ATOM 0 HE3 MET A 21 -1.132 -8.913 4.165 1.00 62.14 H new TER 349 MET A 21