USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 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 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+ -156:sc= -0.0204 (180deg=-0.296) USER MOD Single : A 4 LYS NZ :NH3+ 157:sc= -0.0716 (180deg=-0.515) USER MOD Single : A 10 TYR OH : rot -15:sc= -0.806 USER MOD Single : A 12 ASN : amide:sc= -0.559 K(o=-0.56,f=-1.7) USER MOD Single : A 15 THR OG1 : rot -4:sc= 1.05 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN :FLIP amide:sc= -0.248 F(o=-2.1,f=-0.25) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.326 -5.529 -0.816 1.00 14.33 N ATOM 2 CA GLY A 1 -2.723 -6.267 -1.910 1.00 32.12 C ATOM 3 C GLY A 1 -2.212 -5.359 -3.010 1.00 52.43 C ATOM 4 O GLY A 1 -2.944 -5.032 -3.945 1.00 2.02 O ATOM 0 H1 GLY A 1 -3.659 -6.195 -0.090 1.00 14.33 H new ATOM 0 H2 GLY A 1 -2.621 -4.888 -0.400 1.00 14.33 H new ATOM 0 H3 GLY A 1 -4.130 -4.975 -1.173 1.00 14.33 H new ATOM 0 HA2 GLY A 1 -1.898 -6.868 -1.527 1.00 32.12 H new ATOM 0 HA3 GLY A 1 -3.456 -6.959 -2.325 1.00 32.12 H new ATOM 8 N SER A 2 -0.953 -4.948 -2.899 1.00 41.34 N ATOM 9 CA SER A 2 -0.346 -4.066 -3.890 1.00 73.52 C ATOM 10 C SER A 2 0.934 -4.679 -4.450 1.00 50.34 C ATOM 11 O SER A 2 1.044 -4.928 -5.651 1.00 52.42 O ATOM 12 CB SER A 2 -0.044 -2.700 -3.272 1.00 24.45 C ATOM 13 OG SER A 2 -1.205 -1.889 -3.234 1.00 3.01 O ATOM 0 H SER A 2 -0.333 -5.211 -2.133 1.00 41.34 H new ATOM 0 HA SER A 2 -1.055 -3.937 -4.708 1.00 73.52 H new ATOM 0 HB2 SER A 2 0.344 -2.832 -2.262 1.00 24.45 H new ATOM 0 HB3 SER A 2 0.734 -2.200 -3.849 1.00 24.45 H new ATOM 0 HG SER A 2 -0.986 -1.022 -2.833 1.00 3.01 H new ATOM 19 N LYS A 3 1.901 -4.919 -3.571 1.00 71.25 N ATOM 20 CA LYS A 3 3.174 -5.503 -3.975 1.00 65.40 C ATOM 21 C LYS A 3 3.646 -6.537 -2.957 1.00 2.52 C ATOM 22 O LYS A 3 3.087 -6.648 -1.866 1.00 30.54 O ATOM 23 CB LYS A 3 4.233 -4.410 -4.135 1.00 53.44 C ATOM 24 CG LYS A 3 4.333 -3.480 -2.938 1.00 61.13 C ATOM 25 CD LYS A 3 5.762 -3.017 -2.711 1.00 0.55 C ATOM 26 CE LYS A 3 5.910 -1.523 -2.960 1.00 31.34 C ATOM 27 NZ LYS A 3 5.460 -1.142 -4.327 1.00 14.23 N ATOM 0 H LYS A 3 1.827 -4.718 -2.574 1.00 71.25 H new ATOM 0 HA LYS A 3 3.028 -6.002 -4.933 1.00 65.40 H new ATOM 0 HB2 LYS A 3 5.203 -4.878 -4.303 1.00 53.44 H new ATOM 0 HB3 LYS A 3 4.004 -3.822 -5.024 1.00 53.44 H new ATOM 0 HG2 LYS A 3 3.689 -2.614 -3.094 1.00 61.13 H new ATOM 0 HG3 LYS A 3 3.969 -3.992 -2.047 1.00 61.13 H new ATOM 0 HD2 LYS A 3 6.063 -3.248 -1.689 1.00 0.55 H new ATOM 0 HD3 LYS A 3 6.433 -3.565 -3.372 1.00 0.55 H new ATOM 0 HE2 LYS A 3 5.330 -0.972 -2.220 1.00 31.34 H new ATOM 0 HE3 LYS A 3 6.953 -1.234 -2.827 1.00 31.34 H new ATOM 0 HZ1 LYS A 3 5.927 -0.257 -4.612 1.00 14.23 H new ATOM 0 HZ2 LYS A 3 5.709 -1.897 -4.998 1.00 14.23 H new ATOM 0 HZ3 LYS A 3 4.429 -1.005 -4.328 1.00 14.23 H new ATOM 41 N LYS A 4 4.679 -7.289 -3.320 1.00 24.15 N ATOM 42 CA LYS A 4 5.229 -8.311 -2.437 1.00 60.51 C ATOM 43 C LYS A 4 6.671 -7.987 -2.060 1.00 13.54 C ATOM 44 O LYS A 4 7.622 -8.540 -2.612 1.00 1.33 O ATOM 45 CB LYS A 4 5.164 -9.684 -3.111 1.00 30.25 C ATOM 46 CG LYS A 4 3.899 -10.461 -2.787 1.00 44.13 C ATOM 47 CD LYS A 4 4.072 -11.946 -3.060 1.00 0.23 C ATOM 48 CE LYS A 4 2.730 -12.658 -3.139 1.00 42.54 C ATOM 49 NZ LYS A 4 1.916 -12.180 -4.291 1.00 44.34 N ATOM 0 H LYS A 4 5.153 -7.210 -4.220 1.00 24.15 H new ATOM 0 HA LYS A 4 4.630 -8.330 -1.527 1.00 60.51 H new ATOM 0 HB2 LYS A 4 5.234 -9.553 -4.191 1.00 30.25 H new ATOM 0 HB3 LYS A 4 6.030 -10.271 -2.805 1.00 30.25 H new ATOM 0 HG2 LYS A 4 3.637 -10.311 -1.740 1.00 44.13 H new ATOM 0 HG3 LYS A 4 3.071 -10.075 -3.382 1.00 44.13 H new ATOM 0 HD2 LYS A 4 4.614 -12.084 -3.995 1.00 0.23 H new ATOM 0 HD3 LYS A 4 4.677 -12.394 -2.272 1.00 0.23 H new ATOM 0 HE2 LYS A 4 2.893 -13.732 -3.230 1.00 42.54 H new ATOM 0 HE3 LYS A 4 2.178 -12.497 -2.213 1.00 42.54 H new ATOM 0 HZ1 LYS A 4 1.223 -12.910 -4.553 1.00 44.34 H new ATOM 0 HZ2 LYS A 4 1.417 -11.307 -4.025 1.00 44.34 H new ATOM 0 HZ3 LYS A 4 2.540 -11.989 -5.101 1.00 44.34 H new ATOM 63 N PRO A 5 6.839 -7.069 -1.096 1.00 34.24 N ATOM 64 CA PRO A 5 8.161 -6.652 -0.622 1.00 5.05 C ATOM 65 C PRO A 5 8.869 -7.751 0.165 1.00 54.51 C ATOM 66 O PRO A 5 9.625 -8.542 -0.398 1.00 33.40 O ATOM 67 CB PRO A 5 7.853 -5.459 0.286 1.00 11.41 C ATOM 68 CG PRO A 5 6.453 -5.683 0.745 1.00 64.43 C ATOM 69 CD PRO A 5 5.750 -6.369 -0.394 1.00 32.14 C ATOM 0 HA PRO A 5 8.833 -6.415 -1.447 1.00 5.05 H new ATOM 0 HB2 PRO A 5 8.543 -5.414 1.128 1.00 11.41 H new ATOM 0 HB3 PRO A 5 7.947 -4.516 -0.253 1.00 11.41 H new ATOM 0 HG2 PRO A 5 6.431 -6.298 1.645 1.00 64.43 H new ATOM 0 HG3 PRO A 5 5.967 -4.739 0.992 1.00 64.43 H new ATOM 0 HD2 PRO A 5 4.990 -7.064 -0.037 1.00 32.14 H new ATOM 0 HD3 PRO A 5 5.247 -5.654 -1.045 1.00 32.14 H new ATOM 77 N VAL A 6 8.618 -7.793 1.470 1.00 75.35 N ATOM 78 CA VAL A 6 9.229 -8.796 2.333 1.00 21.22 C ATOM 79 C VAL A 6 8.169 -9.629 3.045 1.00 54.11 C ATOM 80 O VAL A 6 7.013 -9.225 3.179 1.00 63.02 O ATOM 81 CB VAL A 6 10.147 -8.146 3.385 1.00 21.24 C ATOM 82 CG1 VAL A 6 11.609 -8.340 3.012 1.00 52.14 C ATOM 83 CG2 VAL A 6 9.819 -6.669 3.539 1.00 53.24 C ATOM 0 H VAL A 6 7.996 -7.144 1.952 1.00 75.35 H new ATOM 0 HA VAL A 6 9.825 -9.445 1.691 1.00 21.22 H new ATOM 0 HB VAL A 6 9.974 -8.635 4.344 1.00 21.24 H new ATOM 0 HG11 VAL A 6 12.242 -7.874 3.767 1.00 52.14 H new ATOM 0 HG12 VAL A 6 11.833 -9.405 2.958 1.00 52.14 H new ATOM 0 HG13 VAL A 6 11.801 -7.880 2.043 1.00 52.14 H new ATOM 0 HG21 VAL A 6 10.477 -6.226 4.286 1.00 53.24 H new ATOM 0 HG22 VAL A 6 9.962 -6.163 2.584 1.00 53.24 H new ATOM 0 HG23 VAL A 6 8.782 -6.558 3.857 1.00 53.24 H new ATOM 93 N PRO A 7 8.568 -10.820 3.514 1.00 62.33 N ATOM 94 CA PRO A 7 7.667 -11.735 4.221 1.00 24.21 C ATOM 95 C PRO A 7 7.277 -11.214 5.600 1.00 41.32 C ATOM 96 O PRO A 7 7.071 -11.991 6.532 1.00 21.32 O ATOM 97 CB PRO A 7 8.493 -13.018 4.349 1.00 40.14 C ATOM 98 CG PRO A 7 9.911 -12.562 4.300 1.00 34.35 C ATOM 99 CD PRO A 7 9.930 -11.366 3.390 1.00 44.12 C ATOM 0 HA PRO A 7 6.724 -11.869 3.690 1.00 24.21 H new ATOM 0 HB2 PRO A 7 8.276 -13.537 5.283 1.00 40.14 H new ATOM 0 HB3 PRO A 7 8.272 -13.713 3.539 1.00 40.14 H new ATOM 0 HG2 PRO A 7 10.272 -12.301 5.295 1.00 34.35 H new ATOM 0 HG3 PRO A 7 10.562 -13.350 3.922 1.00 34.35 H new ATOM 0 HD2 PRO A 7 10.683 -10.640 3.696 1.00 44.12 H new ATOM 0 HD3 PRO A 7 10.158 -11.647 2.362 1.00 44.12 H new ATOM 107 N ILE A 8 7.177 -9.894 5.722 1.00 71.43 N ATOM 108 CA ILE A 8 6.810 -9.270 6.987 1.00 74.34 C ATOM 109 C ILE A 8 5.417 -9.705 7.430 1.00 52.20 C ATOM 110 O ILE A 8 4.700 -10.378 6.688 1.00 1.53 O ATOM 111 CB ILE A 8 6.849 -7.734 6.889 1.00 51.23 C ATOM 112 CG1 ILE A 8 6.279 -7.272 5.546 1.00 44.13 C ATOM 113 CG2 ILE A 8 8.272 -7.228 7.069 1.00 43.22 C ATOM 114 CD1 ILE A 8 4.927 -7.869 5.225 1.00 22.22 C ATOM 0 H ILE A 8 7.345 -9.237 4.960 1.00 71.43 H new ATOM 0 HA ILE A 8 7.542 -9.597 7.725 1.00 74.34 H new ATOM 0 HB ILE A 8 6.233 -7.318 7.686 1.00 51.23 H new ATOM 0 HG12 ILE A 8 6.195 -6.185 5.551 1.00 44.13 H new ATOM 0 HG13 ILE A 8 6.980 -7.534 4.754 1.00 44.13 H new ATOM 0 HG21 ILE A 8 8.283 -6.140 6.997 1.00 43.22 H new ATOM 0 HG22 ILE A 8 8.645 -7.531 8.047 1.00 43.22 H new ATOM 0 HG23 ILE A 8 8.909 -7.650 6.292 1.00 43.22 H new ATOM 0 HD11 ILE A 8 4.585 -7.497 4.259 1.00 22.22 H new ATOM 0 HD12 ILE A 8 5.009 -8.955 5.187 1.00 22.22 H new ATOM 0 HD13 ILE A 8 4.212 -7.585 5.997 1.00 22.22 H new ATOM 126 N ILE A 9 5.039 -9.314 8.643 1.00 63.43 N ATOM 127 CA ILE A 9 3.731 -9.661 9.183 1.00 31.25 C ATOM 128 C ILE A 9 2.704 -8.576 8.877 1.00 23.00 C ATOM 129 O ILE A 9 3.012 -7.385 8.925 1.00 14.31 O ATOM 130 CB ILE A 9 3.791 -9.879 10.707 1.00 63.51 C ATOM 131 CG1 ILE A 9 2.381 -10.040 11.277 1.00 34.13 C ATOM 132 CG2 ILE A 9 4.512 -8.721 11.380 1.00 51.12 C ATOM 133 CD1 ILE A 9 1.634 -11.231 10.717 1.00 42.50 C ATOM 0 H ILE A 9 5.620 -8.757 9.270 1.00 63.43 H new ATOM 0 HA ILE A 9 3.428 -10.591 8.702 1.00 31.25 H new ATOM 0 HB ILE A 9 4.349 -10.794 10.907 1.00 63.51 H new ATOM 0 HG12 ILE A 9 2.445 -10.139 12.361 1.00 34.13 H new ATOM 0 HG13 ILE A 9 1.810 -9.134 11.073 1.00 34.13 H new ATOM 0 HG21 ILE A 9 4.546 -8.890 12.456 1.00 51.12 H new ATOM 0 HG22 ILE A 9 5.528 -8.650 10.991 1.00 51.12 H new ATOM 0 HG23 ILE A 9 3.979 -7.792 11.175 1.00 51.12 H new ATOM 0 HD11 ILE A 9 0.642 -11.282 11.166 1.00 42.50 H new ATOM 0 HD12 ILE A 9 1.538 -11.125 9.636 1.00 42.50 H new ATOM 0 HD13 ILE A 9 2.183 -12.145 10.944 1.00 42.50 H new ATOM 145 N TYR A 10 1.484 -8.996 8.564 1.00 53.13 N ATOM 146 CA TYR A 10 0.411 -8.060 8.249 1.00 71.12 C ATOM 147 C TYR A 10 -0.876 -8.443 8.973 1.00 11.12 C ATOM 148 O TYR A 10 -1.282 -9.605 8.970 1.00 34.30 O ATOM 149 CB TYR A 10 0.167 -8.020 6.739 1.00 21.43 C ATOM 150 CG TYR A 10 -0.809 -9.069 6.256 1.00 50.13 C ATOM 151 CD1 TYR A 10 -0.401 -10.380 6.041 1.00 2.32 C ATOM 152 CD2 TYR A 10 -2.139 -8.749 6.012 1.00 20.05 C ATOM 153 CE1 TYR A 10 -1.289 -11.341 5.599 1.00 62.13 C ATOM 154 CE2 TYR A 10 -3.034 -9.704 5.571 1.00 32.14 C ATOM 155 CZ TYR A 10 -2.604 -10.999 5.366 1.00 54.52 C ATOM 156 OH TYR A 10 -3.493 -11.953 4.925 1.00 2.51 O ATOM 0 H TYR A 10 1.213 -9.978 8.521 1.00 53.13 H new ATOM 0 HA TYR A 10 0.716 -7.070 8.587 1.00 71.12 H new ATOM 0 HB2 TYR A 10 -0.208 -7.034 6.466 1.00 21.43 H new ATOM 0 HB3 TYR A 10 1.117 -8.154 6.222 1.00 21.43 H new ATOM 0 HD1 TYR A 10 0.628 -10.652 6.223 1.00 2.32 H new ATOM 0 HD2 TYR A 10 -2.479 -7.736 6.170 1.00 20.05 H new ATOM 0 HE1 TYR A 10 -0.955 -12.355 5.437 1.00 62.13 H new ATOM 0 HE2 TYR A 10 -4.065 -9.439 5.388 1.00 32.14 H new ATOM 0 HH TYR A 10 -2.999 -12.736 4.602 1.00 2.51 H new ATOM 166 N CYS A 11 -1.514 -7.456 9.593 1.00 10.05 N ATOM 167 CA CYS A 11 -2.755 -7.686 10.323 1.00 73.33 C ATOM 168 C CYS A 11 -3.966 -7.382 9.445 1.00 11.33 C ATOM 169 O CYS A 11 -4.182 -6.240 9.042 1.00 3.43 O ATOM 170 CB CYS A 11 -2.797 -6.824 11.586 1.00 41.34 C ATOM 171 SG CYS A 11 -1.672 -7.383 12.905 1.00 11.41 S ATOM 0 H CYS A 11 -1.192 -6.488 9.604 1.00 10.05 H new ATOM 0 HA CYS A 11 -2.790 -8.737 10.609 1.00 73.33 H new ATOM 0 HB2 CYS A 11 -2.547 -5.797 11.321 1.00 41.34 H new ATOM 0 HB3 CYS A 11 -3.816 -6.814 11.972 1.00 41.34 H new ATOM 176 N ASN A 12 -4.753 -8.412 9.154 1.00 31.41 N ATOM 177 CA ASN A 12 -5.942 -8.256 8.324 1.00 12.44 C ATOM 178 C ASN A 12 -7.182 -8.038 9.186 1.00 32.44 C ATOM 179 O ASN A 12 -7.799 -8.994 9.657 1.00 62.51 O ATOM 180 CB ASN A 12 -6.135 -9.486 7.435 1.00 42.50 C ATOM 181 CG ASN A 12 -6.464 -9.116 6.001 1.00 32.54 C ATOM 182 OD1 ASN A 12 -5.951 -8.132 5.469 1.00 73.35 O ATOM 183 ND2 ASN A 12 -7.325 -9.907 5.370 1.00 44.30 N ATOM 0 H ASN A 12 -4.589 -9.364 9.481 1.00 31.41 H new ATOM 0 HA ASN A 12 -5.801 -7.379 7.693 1.00 12.44 H new ATOM 0 HB2 ASN A 12 -5.228 -10.090 7.453 1.00 42.50 H new ATOM 0 HB3 ASN A 12 -6.937 -10.103 7.841 1.00 42.50 H new ATOM 0 HD21 ASN A 12 -7.586 -9.709 4.404 1.00 44.30 H new ATOM 0 HD22 ASN A 12 -7.725 -10.712 5.852 1.00 44.30 H new ATOM 190 N ARG A 13 -7.542 -6.775 9.389 1.00 63.04 N ATOM 191 CA ARG A 13 -8.707 -6.432 10.194 1.00 14.11 C ATOM 192 C ARG A 13 -9.952 -7.151 9.683 1.00 32.31 C ATOM 193 O ARG A 13 -10.906 -7.369 10.430 1.00 20.34 O ATOM 194 CB ARG A 13 -8.937 -4.920 10.179 1.00 10.41 C ATOM 195 CG ARG A 13 -8.904 -4.285 11.560 1.00 43.33 C ATOM 196 CD ARG A 13 -9.808 -3.064 11.634 1.00 70.42 C ATOM 197 NE ARG A 13 -11.126 -3.392 12.172 1.00 4.51 N ATOM 198 CZ ARG A 13 -12.007 -2.478 12.563 1.00 74.04 C ATOM 199 NH1 ARG A 13 -11.714 -1.188 12.475 1.00 63.14 N ATOM 200 NH2 ARG A 13 -13.186 -2.854 13.042 1.00 72.21 N ATOM 0 H ARG A 13 -7.043 -5.972 9.006 1.00 63.04 H new ATOM 0 HA ARG A 13 -8.517 -6.754 11.218 1.00 14.11 H new ATOM 0 HB2 ARG A 13 -8.176 -4.451 9.555 1.00 10.41 H new ATOM 0 HB3 ARG A 13 -9.902 -4.712 9.716 1.00 10.41 H new ATOM 0 HG2 ARG A 13 -9.217 -5.016 12.305 1.00 43.33 H new ATOM 0 HG3 ARG A 13 -7.882 -3.997 11.805 1.00 43.33 H new ATOM 0 HD2 ARG A 13 -9.340 -2.304 12.259 1.00 70.42 H new ATOM 0 HD3 ARG A 13 -9.919 -2.634 10.639 1.00 70.42 H new ATOM 0 HE ARG A 13 -11.384 -4.376 12.252 1.00 4.51 H new ATOM 0 HH11 ARG A 13 -10.810 -0.894 12.106 1.00 63.14 H new ATOM 0 HH12 ARG A 13 -12.393 -0.489 12.776 1.00 63.14 H new ATOM 0 HH21 ARG A 13 -13.416 -3.845 13.110 1.00 72.21 H new ATOM 0 HH22 ARG A 13 -13.862 -2.152 13.342 1.00 72.21 H new ATOM 214 N ARG A 14 -9.935 -7.517 8.405 1.00 15.24 N ATOM 215 CA ARG A 14 -11.063 -8.210 7.794 1.00 12.22 C ATOM 216 C ARG A 14 -11.370 -9.508 8.535 1.00 0.01 C ATOM 217 O ARG A 14 -12.532 -9.869 8.723 1.00 72.43 O ATOM 218 CB ARG A 14 -10.770 -8.507 6.323 1.00 64.14 C ATOM 219 CG ARG A 14 -10.970 -7.310 5.408 1.00 70.14 C ATOM 220 CD ARG A 14 -9.645 -6.788 4.875 1.00 62.12 C ATOM 221 NE ARG A 14 -9.592 -5.329 4.873 1.00 13.43 N ATOM 222 CZ ARG A 14 -8.479 -4.633 4.668 1.00 71.55 C ATOM 223 NH1 ARG A 14 -7.333 -5.262 4.447 1.00 5.34 N ATOM 224 NH2 ARG A 14 -8.512 -3.307 4.681 1.00 23.12 N ATOM 0 H ARG A 14 -9.153 -7.345 7.773 1.00 15.24 H new ATOM 0 HA ARG A 14 -11.935 -7.560 7.859 1.00 12.22 H new ATOM 0 HB2 ARG A 14 -9.742 -8.857 6.230 1.00 64.14 H new ATOM 0 HB3 ARG A 14 -11.415 -9.320 5.990 1.00 64.14 H new ATOM 0 HG2 ARG A 14 -11.613 -7.592 4.574 1.00 70.14 H new ATOM 0 HG3 ARG A 14 -11.482 -6.517 5.952 1.00 70.14 H new ATOM 0 HD2 ARG A 14 -8.830 -7.179 5.484 1.00 62.12 H new ATOM 0 HD3 ARG A 14 -9.491 -7.158 3.861 1.00 62.12 H new ATOM 0 HE ARG A 14 -10.458 -4.815 5.038 1.00 13.43 H new ATOM 0 HH11 ARG A 14 -7.305 -6.282 4.434 1.00 5.34 H new ATOM 0 HH12 ARG A 14 -6.479 -4.726 4.290 1.00 5.34 H new ATOM 0 HH21 ARG A 14 -9.393 -2.820 4.849 1.00 23.12 H new ATOM 0 HH22 ARG A 14 -7.657 -2.774 4.523 1.00 23.12 H new ATOM 238 N THR A 15 -10.319 -10.207 8.954 1.00 14.33 N ATOM 239 CA THR A 15 -10.476 -11.465 9.673 1.00 42.02 C ATOM 240 C THR A 15 -9.899 -11.370 11.081 1.00 51.43 C ATOM 241 O THR A 15 -9.800 -12.369 11.791 1.00 74.44 O ATOM 242 CB THR A 15 -9.791 -12.626 8.928 1.00 72.35 C ATOM 243 OG1 THR A 15 -9.727 -13.780 9.773 1.00 64.43 O ATOM 244 CG2 THR A 15 -8.389 -12.235 8.487 1.00 3.33 C ATOM 0 H THR A 15 -9.350 -9.923 8.808 1.00 14.33 H new ATOM 0 HA THR A 15 -11.546 -11.662 9.735 1.00 42.02 H new ATOM 0 HB THR A 15 -10.381 -12.858 8.041 1.00 72.35 H new ATOM 0 HG1 THR A 15 -10.068 -13.553 10.663 1.00 64.43 H new ATOM 0 HG21 THR A 15 -7.926 -13.071 7.963 1.00 3.33 H new ATOM 0 HG22 THR A 15 -8.444 -11.375 7.820 1.00 3.33 H new ATOM 0 HG23 THR A 15 -7.791 -11.978 9.361 1.00 3.33 H new ATOM 252 N GLY A 16 -9.520 -10.159 11.479 1.00 23.12 N ATOM 253 CA GLY A 16 -8.958 -9.956 12.802 1.00 41.23 C ATOM 254 C GLY A 16 -7.838 -10.929 13.112 1.00 60.12 C ATOM 255 O GLY A 16 -7.820 -11.549 14.175 1.00 34.14 O ATOM 0 H GLY A 16 -9.592 -9.316 10.910 1.00 23.12 H new ATOM 0 HA2 GLY A 16 -8.581 -8.936 12.881 1.00 41.23 H new ATOM 0 HA3 GLY A 16 -9.745 -10.063 13.548 1.00 41.23 H new ATOM 259 N LYS A 17 -6.900 -11.066 12.180 1.00 14.14 N ATOM 260 CA LYS A 17 -5.771 -11.971 12.358 1.00 71.11 C ATOM 261 C LYS A 17 -4.581 -11.529 11.512 1.00 12.01 C ATOM 262 O LYS A 17 -4.741 -11.133 10.357 1.00 25.01 O ATOM 263 CB LYS A 17 -6.173 -13.400 11.985 1.00 43.11 C ATOM 264 CG LYS A 17 -7.097 -14.055 12.996 1.00 33.51 C ATOM 265 CD LYS A 17 -7.365 -15.510 12.646 1.00 54.52 C ATOM 266 CE LYS A 17 -6.227 -16.411 13.098 1.00 44.21 C ATOM 267 NZ LYS A 17 -6.642 -17.316 14.205 1.00 4.34 N ATOM 0 H LYS A 17 -6.900 -10.561 11.294 1.00 14.14 H new ATOM 0 HA LYS A 17 -5.478 -11.945 13.408 1.00 71.11 H new ATOM 0 HB2 LYS A 17 -6.663 -13.388 11.012 1.00 43.11 H new ATOM 0 HB3 LYS A 17 -5.273 -14.006 11.881 1.00 43.11 H new ATOM 0 HG2 LYS A 17 -6.652 -13.995 13.989 1.00 33.51 H new ATOM 0 HG3 LYS A 17 -8.040 -13.510 13.035 1.00 33.51 H new ATOM 0 HD2 LYS A 17 -8.294 -15.833 13.115 1.00 54.52 H new ATOM 0 HD3 LYS A 17 -7.501 -15.607 11.569 1.00 54.52 H new ATOM 0 HE2 LYS A 17 -5.878 -17.006 12.254 1.00 44.21 H new ATOM 0 HE3 LYS A 17 -5.387 -15.798 13.425 1.00 44.21 H new ATOM 0 HZ1 LYS A 17 -5.838 -17.914 14.484 1.00 4.34 H new ATOM 0 HZ2 LYS A 17 -6.951 -16.749 15.020 1.00 4.34 H new ATOM 0 HZ3 LYS A 17 -7.427 -17.919 13.885 1.00 4.34 H new ATOM 281 N CYS A 18 -3.389 -11.600 12.094 1.00 64.32 N ATOM 282 CA CYS A 18 -2.171 -11.209 11.394 1.00 53.42 C ATOM 283 C CYS A 18 -1.485 -12.423 10.775 1.00 71.02 C ATOM 284 O CYS A 18 -1.328 -13.457 11.424 1.00 54.23 O ATOM 285 CB CYS A 18 -1.212 -10.501 12.353 1.00 41.23 C ATOM 286 SG CYS A 18 -2.006 -9.244 13.405 1.00 1.15 S ATOM 0 H CYS A 18 -3.240 -11.925 13.049 1.00 64.32 H new ATOM 0 HA CYS A 18 -2.446 -10.523 10.593 1.00 53.42 H new ATOM 0 HB2 CYS A 18 -0.737 -11.246 12.991 1.00 41.23 H new ATOM 0 HB3 CYS A 18 -0.420 -10.027 11.773 1.00 41.23 H new ATOM 291 N GLN A 19 -1.079 -12.289 9.517 1.00 44.55 N ATOM 292 CA GLN A 19 -0.410 -13.375 8.810 1.00 1.31 C ATOM 293 C GLN A 19 0.794 -12.857 8.030 1.00 3.03 C ATOM 294 O GLN A 19 1.119 -11.671 8.086 1.00 54.41 O ATOM 295 CB GLN A 19 -1.386 -14.071 7.861 1.00 72.15 C ATOM 296 CG GLN A 19 -2.674 -13.295 7.635 1.00 45.23 C ATOM 297 CD GLN A 19 -3.812 -13.787 8.506 1.00 74.02 C ATOM 298 OE1 GLN A 19 -3.476 -14.318 9.676 1.00 64.12 O flip ATOM 299 NE2 GLN A 19 -4.982 -13.691 8.132 1.00 74.35 N flip ATOM 0 H GLN A 19 -1.201 -11.439 8.966 1.00 44.55 H new ATOM 0 HA GLN A 19 -0.058 -14.094 9.550 1.00 1.31 H new ATOM 0 HB2 GLN A 19 -0.895 -14.231 6.901 1.00 72.15 H new ATOM 0 HB3 GLN A 19 -1.630 -15.055 8.262 1.00 72.15 H new ATOM 0 HG2 GLN A 19 -2.497 -12.239 7.837 1.00 45.23 H new ATOM 0 HG3 GLN A 19 -2.963 -13.375 6.587 1.00 45.23 H new ATOM 0 HE21 GLN A 19 -5.195 -13.276 7.225 1.00 74.35 H new ATOM 0 HE22 GLN A 19 -5.738 -14.026 8.729 1.00 74.35 H new ATOM 308 N ARG A 20 1.453 -13.754 7.305 1.00 63.34 N ATOM 309 CA ARG A 20 2.623 -13.388 6.515 1.00 72.12 C ATOM 310 C ARG A 20 2.322 -13.483 5.022 1.00 50.32 C ATOM 311 O ARG A 20 1.920 -14.535 4.525 1.00 10.53 O ATOM 312 CB ARG A 20 3.805 -14.293 6.866 1.00 44.40 C ATOM 313 CG ARG A 20 4.108 -14.349 8.354 1.00 2.04 C ATOM 314 CD ARG A 20 5.007 -15.527 8.696 1.00 70.11 C ATOM 315 NE ARG A 20 4.399 -16.410 9.687 1.00 33.32 N ATOM 316 CZ ARG A 20 3.545 -17.381 9.381 1.00 10.02 C ATOM 317 NH1 ARG A 20 3.201 -17.592 8.118 1.00 21.12 N ATOM 318 NH2 ARG A 20 3.034 -18.143 10.340 1.00 72.25 N ATOM 0 H ARG A 20 1.197 -14.740 7.248 1.00 63.34 H new ATOM 0 HA ARG A 20 2.882 -12.356 6.751 1.00 72.12 H new ATOM 0 HB2 ARG A 20 3.599 -15.301 6.508 1.00 44.40 H new ATOM 0 HB3 ARG A 20 4.691 -13.942 6.336 1.00 44.40 H new ATOM 0 HG2 ARG A 20 4.589 -13.421 8.664 1.00 2.04 H new ATOM 0 HG3 ARG A 20 3.176 -14.427 8.913 1.00 2.04 H new ATOM 0 HD2 ARG A 20 5.223 -16.093 7.790 1.00 70.11 H new ATOM 0 HD3 ARG A 20 5.960 -15.158 9.076 1.00 70.11 H new ATOM 0 HE ARG A 20 4.643 -16.274 10.668 1.00 33.32 H new ATOM 0 HH11 ARG A 20 3.592 -17.008 7.379 1.00 21.12 H new ATOM 0 HH12 ARG A 20 2.545 -18.338 7.886 1.00 21.12 H new ATOM 0 HH21 ARG A 20 3.297 -17.983 11.313 1.00 72.25 H new ATOM 0 HH22 ARG A 20 2.379 -18.888 10.104 1.00 72.25 H new ATOM 332 N MET A 21 2.519 -12.376 4.312 1.00 21.34 N ATOM 333 CA MET A 21 2.269 -12.335 2.876 1.00 25.32 C ATOM 334 C MET A 21 3.565 -12.103 2.106 1.00 42.24 C ATOM 335 O MET A 21 4.529 -11.556 2.643 1.00 64.04 O ATOM 336 CB MET A 21 1.260 -11.235 2.544 1.00 42.34 C ATOM 337 CG MET A 21 1.520 -9.930 3.279 1.00 53.22 C ATOM 338 SD MET A 21 0.254 -8.687 2.956 1.00 33.11 S ATOM 339 CE MET A 21 1.244 -7.369 2.257 1.00 41.50 C ATOM 0 H MET A 21 2.851 -11.496 4.708 1.00 21.34 H new ATOM 0 HA MET A 21 1.856 -13.298 2.576 1.00 25.32 H new ATOM 0 HB2 MET A 21 1.279 -11.048 1.470 1.00 42.34 H new ATOM 0 HB3 MET A 21 0.258 -11.587 2.789 1.00 42.34 H new ATOM 0 HG2 MET A 21 1.568 -10.124 4.350 1.00 53.22 H new ATOM 0 HG3 MET A 21 2.493 -9.538 2.982 1.00 53.22 H new ATOM 0 HE1 MET A 21 0.601 -6.526 2.005 1.00 41.50 H new ATOM 0 HE2 MET A 21 1.992 -7.051 2.984 1.00 41.50 H new ATOM 0 HE3 MET A 21 1.743 -7.727 1.356 1.00 41.50 H new TER 349 MET A 21