USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 183 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 12 ASN : amide:sc= 0.229! C(o=1.5!,f=-4!) USER MOD Set 1.2: A 15 THR OG1 : rot -15:sc= 1.29 USER MOD Set 2.1: A 2 SER OG : rot 180:sc= 1.08 USER MOD Set 2.2: A 4 LYS NZ :NH3+ -130:sc= 1.82 (180deg=0.265) USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.351 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -144:sc= -0.178 (180deg=-0.459) USER MOD Single : A 19 GLN : amide:sc= 0.748 K(o=0.75,f=-0.0027) USER MOD Single : A 21 MET CE :methyl 138:sc= -0.0517 (180deg=-0.359) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.530 -0.345 -4.605 1.00 0.00 N ATOM 2 CA GLY A 1 -1.496 -1.534 -5.515 1.00 0.00 C ATOM 3 C GLY A 1 -0.167 -2.249 -5.222 1.00 0.00 C ATOM 4 O GLY A 1 0.565 -1.752 -4.390 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.349 -0.419 -3.968 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.656 -0.313 -4.043 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.609 0.524 -5.171 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.344 -2.193 -5.329 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.553 -1.228 -6.560 1.00 0.00 H new ATOM 10 N SER A 2 0.133 -3.349 -5.873 1.00 0.00 N ATOM 11 CA SER A 2 1.429 -4.058 -5.593 1.00 0.00 C ATOM 12 C SER A 2 2.309 -4.082 -6.861 1.00 0.00 C ATOM 13 O SER A 2 2.723 -5.122 -7.343 1.00 0.00 O ATOM 14 CB SER A 2 1.089 -5.504 -5.106 1.00 0.00 C ATOM 15 OG SER A 2 2.289 -6.008 -4.515 1.00 0.00 O ATOM 0 H SER A 2 -0.457 -3.786 -6.581 1.00 0.00 H new ATOM 0 HA SER A 2 1.994 -3.537 -4.820 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.273 -5.492 -4.384 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.769 -6.132 -5.938 1.00 0.00 H new ATOM 0 HG SER A 2 2.135 -6.919 -4.187 1.00 0.00 H new ATOM 21 N LYS A 3 2.590 -2.917 -7.381 1.00 0.00 N ATOM 22 CA LYS A 3 3.442 -2.845 -8.610 1.00 0.00 C ATOM 23 C LYS A 3 4.837 -2.782 -7.977 1.00 0.00 C ATOM 24 O LYS A 3 4.969 -2.355 -6.846 1.00 0.00 O ATOM 25 CB LYS A 3 3.148 -1.545 -9.401 1.00 0.00 C ATOM 26 CG LYS A 3 3.767 -1.546 -10.842 1.00 0.00 C ATOM 27 CD LYS A 3 2.927 -2.452 -11.801 1.00 0.00 C ATOM 28 CE LYS A 3 3.310 -2.146 -13.276 1.00 0.00 C ATOM 29 NZ LYS A 3 2.449 -2.923 -14.234 1.00 0.00 N ATOM 0 H LYS A 3 2.272 -2.020 -7.015 1.00 0.00 H new ATOM 0 HA LYS A 3 3.294 -3.660 -9.319 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.069 -1.409 -9.476 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.539 -0.693 -8.845 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.800 -0.528 -11.230 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.795 -1.905 -10.802 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.110 -3.503 -11.578 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.863 -2.274 -11.647 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.201 -1.079 -13.469 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.358 -2.395 -13.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.727 -2.699 -15.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.572 -3.942 -14.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.451 -2.666 -14.091 1.00 0.00 H new ATOM 43 N LYS A 4 5.838 -3.194 -8.691 1.00 0.00 N ATOM 44 CA LYS A 4 7.210 -3.170 -8.151 1.00 0.00 C ATOM 45 C LYS A 4 8.004 -2.168 -9.000 1.00 0.00 C ATOM 46 O LYS A 4 7.660 -1.938 -10.145 1.00 0.00 O ATOM 47 CB LYS A 4 7.725 -4.603 -8.280 1.00 0.00 C ATOM 48 CG LYS A 4 6.757 -5.671 -7.654 1.00 0.00 C ATOM 49 CD LYS A 4 6.479 -5.379 -6.156 1.00 0.00 C ATOM 50 CE LYS A 4 5.641 -6.510 -5.505 1.00 0.00 C ATOM 51 NZ LYS A 4 4.333 -6.724 -6.204 1.00 0.00 N ATOM 0 H LYS A 4 5.758 -3.552 -9.643 1.00 0.00 H new ATOM 0 HA LYS A 4 7.289 -2.858 -7.110 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.876 -4.834 -9.335 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.698 -4.677 -7.795 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.816 -5.678 -8.205 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.194 -6.664 -7.757 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.424 -5.271 -5.623 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.950 -4.431 -6.061 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.214 -7.437 -5.519 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.456 -6.266 -4.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.563 -6.731 -5.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.174 -5.955 -6.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.353 -7.634 -6.707 1.00 0.00 H new ATOM 65 N PRO A 5 9.047 -1.600 -8.433 1.00 0.00 N ATOM 66 CA PRO A 5 9.921 -0.625 -9.158 1.00 0.00 C ATOM 67 C PRO A 5 10.441 -1.302 -10.436 1.00 0.00 C ATOM 68 O PRO A 5 10.621 -0.706 -11.481 1.00 0.00 O ATOM 69 CB PRO A 5 10.996 -0.256 -8.109 1.00 0.00 C ATOM 70 CG PRO A 5 10.992 -1.451 -7.115 1.00 0.00 C ATOM 71 CD PRO A 5 9.502 -1.857 -7.038 1.00 0.00 C ATOM 0 HA PRO A 5 9.441 0.287 -9.512 1.00 0.00 H new ATOM 0 HB2 PRO A 5 11.975 -0.127 -8.571 1.00 0.00 H new ATOM 0 HB3 PRO A 5 10.755 0.680 -7.606 1.00 0.00 H new ATOM 0 HG2 PRO A 5 11.613 -2.272 -7.473 1.00 0.00 H new ATOM 0 HG3 PRO A 5 11.379 -1.161 -6.138 1.00 0.00 H new ATOM 0 HD2 PRO A 5 9.376 -2.901 -6.752 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.952 -1.259 -6.311 1.00 0.00 H new ATOM 79 N VAL A 6 10.660 -2.574 -10.267 1.00 0.00 N ATOM 80 CA VAL A 6 11.158 -3.436 -11.365 1.00 0.00 C ATOM 81 C VAL A 6 9.941 -4.292 -11.792 1.00 0.00 C ATOM 82 O VAL A 6 9.405 -5.058 -11.014 1.00 0.00 O ATOM 83 CB VAL A 6 12.308 -4.335 -10.837 1.00 0.00 C ATOM 84 CG1 VAL A 6 12.914 -5.127 -11.972 1.00 0.00 C ATOM 85 CG2 VAL A 6 13.370 -3.466 -10.204 1.00 0.00 C ATOM 0 H VAL A 6 10.509 -3.064 -9.385 1.00 0.00 H new ATOM 0 HA VAL A 6 11.555 -2.863 -12.203 1.00 0.00 H new ATOM 0 HB VAL A 6 11.909 -5.028 -10.097 1.00 0.00 H new ATOM 0 HG11 VAL A 6 13.719 -5.754 -11.589 1.00 0.00 H new ATOM 0 HG12 VAL A 6 12.149 -5.757 -12.426 1.00 0.00 H new ATOM 0 HG13 VAL A 6 13.312 -4.443 -12.721 1.00 0.00 H new ATOM 0 HG21 VAL A 6 14.180 -4.094 -9.832 1.00 0.00 H new ATOM 0 HG22 VAL A 6 13.762 -2.771 -10.947 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.936 -2.905 -9.376 1.00 0.00 H new ATOM 95 N PRO A 7 9.538 -4.122 -13.028 1.00 0.00 N ATOM 96 CA PRO A 7 8.846 -5.167 -13.814 1.00 0.00 C ATOM 97 C PRO A 7 9.873 -5.943 -14.662 1.00 0.00 C ATOM 98 O PRO A 7 10.917 -5.419 -15.008 1.00 0.00 O ATOM 99 CB PRO A 7 7.836 -4.382 -14.641 1.00 0.00 C ATOM 100 CG PRO A 7 8.455 -2.940 -14.788 1.00 0.00 C ATOM 101 CD PRO A 7 9.670 -2.870 -13.812 1.00 0.00 C ATOM 0 HA PRO A 7 8.346 -5.930 -13.217 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.680 -4.845 -15.615 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.865 -4.345 -14.146 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.773 -2.758 -15.815 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.717 -2.176 -14.543 1.00 0.00 H new ATOM 0 HD2 PRO A 7 10.618 -2.828 -14.349 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.625 -1.987 -13.174 1.00 0.00 H new ATOM 109 N ILE A 8 9.541 -7.165 -14.973 1.00 0.00 N ATOM 110 CA ILE A 8 10.471 -7.989 -15.786 1.00 0.00 C ATOM 111 C ILE A 8 10.834 -7.380 -17.124 1.00 0.00 C ATOM 112 O ILE A 8 9.966 -7.014 -17.895 1.00 0.00 O ATOM 113 CB ILE A 8 9.844 -9.401 -16.015 1.00 0.00 C ATOM 114 CG1 ILE A 8 10.163 -10.232 -14.748 1.00 0.00 C ATOM 115 CG2 ILE A 8 10.331 -10.113 -17.259 1.00 0.00 C ATOM 116 CD1 ILE A 8 11.582 -10.753 -14.729 1.00 0.00 C ATOM 0 H ILE A 8 8.672 -7.624 -14.701 1.00 0.00 H new ATOM 0 HA ILE A 8 11.399 -8.051 -15.218 1.00 0.00 H new ATOM 0 HB ILE A 8 8.773 -9.282 -16.180 1.00 0.00 H new ATOM 0 HG12 ILE A 8 9.995 -9.617 -13.864 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.472 -11.073 -14.687 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.843 -11.084 -17.337 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.091 -9.515 -18.138 1.00 0.00 H new ATOM 0 HG23 ILE A 8 11.410 -10.253 -17.199 1.00 0.00 H new ATOM 0 HD11 ILE A 8 11.746 -11.327 -13.817 1.00 0.00 H new ATOM 0 HD12 ILE A 8 11.746 -11.393 -15.596 1.00 0.00 H new ATOM 0 HD13 ILE A 8 12.278 -9.915 -14.760 1.00 0.00 H new ATOM 128 N ILE A 9 12.109 -7.274 -17.373 1.00 0.00 N ATOM 129 CA ILE A 9 12.539 -6.721 -18.666 1.00 0.00 C ATOM 130 C ILE A 9 12.513 -8.018 -19.426 1.00 0.00 C ATOM 131 O ILE A 9 12.914 -9.072 -18.968 1.00 0.00 O ATOM 132 CB ILE A 9 13.946 -6.160 -18.553 1.00 0.00 C ATOM 133 CG1 ILE A 9 13.852 -4.641 -18.374 1.00 0.00 C ATOM 134 CG2 ILE A 9 14.880 -6.562 -19.671 1.00 0.00 C ATOM 135 CD1 ILE A 9 13.677 -3.945 -19.706 1.00 0.00 C ATOM 0 H ILE A 9 12.859 -7.546 -16.737 1.00 0.00 H new ATOM 0 HA ILE A 9 11.958 -5.901 -19.088 1.00 0.00 H new ATOM 0 HB ILE A 9 14.411 -6.608 -17.675 1.00 0.00 H new ATOM 0 HG12 ILE A 9 13.013 -4.400 -17.721 1.00 0.00 H new ATOM 0 HG13 ILE A 9 14.753 -4.273 -17.884 1.00 0.00 H new ATOM 0 HG21 ILE A 9 15.860 -6.115 -19.505 1.00 0.00 H new ATOM 0 HG22 ILE A 9 14.976 -7.648 -19.693 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.479 -6.214 -20.623 1.00 0.00 H new ATOM 0 HD11 ILE A 9 13.613 -2.868 -19.548 1.00 0.00 H new ATOM 0 HD12 ILE A 9 14.529 -4.168 -20.348 1.00 0.00 H new ATOM 0 HD13 ILE A 9 12.762 -4.297 -20.183 1.00 0.00 H new ATOM 147 N TYR A 10 12.030 -7.857 -20.592 1.00 0.00 N ATOM 148 CA TYR A 10 11.895 -8.980 -21.507 1.00 0.00 C ATOM 149 C TYR A 10 12.602 -8.473 -22.723 1.00 0.00 C ATOM 150 O TYR A 10 12.149 -7.556 -23.385 1.00 0.00 O ATOM 151 CB TYR A 10 10.410 -9.199 -21.696 1.00 0.00 C ATOM 152 CG TYR A 10 10.161 -10.595 -22.227 1.00 0.00 C ATOM 153 CD1 TYR A 10 10.672 -11.694 -21.560 1.00 0.00 C ATOM 154 CD2 TYR A 10 9.427 -10.774 -23.375 1.00 0.00 C ATOM 155 CE1 TYR A 10 10.452 -12.958 -22.040 1.00 0.00 C ATOM 156 CE2 TYR A 10 9.208 -12.039 -23.853 1.00 0.00 C ATOM 157 CZ TYR A 10 9.721 -13.129 -23.185 1.00 0.00 C ATOM 158 OH TYR A 10 9.505 -14.396 -23.672 1.00 0.00 O ATOM 0 H TYR A 10 11.711 -6.962 -20.964 1.00 0.00 H new ATOM 0 HA TYR A 10 12.308 -9.941 -21.200 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.889 -9.062 -20.748 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.009 -8.459 -22.389 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.247 -11.555 -20.657 1.00 0.00 H new ATOM 0 HD2 TYR A 10 9.024 -9.920 -23.899 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.853 -13.815 -21.518 1.00 0.00 H new ATOM 0 HE2 TYR A 10 8.632 -12.182 -24.755 1.00 0.00 H new ATOM 0 HH TYR A 10 8.968 -14.345 -24.490 1.00 0.00 H new ATOM 168 N CYS A 11 13.727 -9.062 -23.001 1.00 0.00 N ATOM 169 CA CYS A 11 14.470 -8.617 -24.178 1.00 0.00 C ATOM 170 C CYS A 11 14.360 -9.686 -25.231 1.00 0.00 C ATOM 171 O CYS A 11 14.599 -10.857 -25.005 1.00 0.00 O ATOM 172 CB CYS A 11 15.889 -8.405 -23.800 1.00 0.00 C ATOM 173 SG CYS A 11 16.288 -7.058 -22.659 1.00 0.00 S ATOM 0 H CYS A 11 14.150 -9.820 -22.466 1.00 0.00 H new ATOM 0 HA CYS A 11 14.068 -7.681 -24.565 1.00 0.00 H new ATOM 0 HB2 CYS A 11 16.257 -9.332 -23.360 1.00 0.00 H new ATOM 0 HB3 CYS A 11 16.455 -8.241 -24.717 1.00 0.00 H new ATOM 178 N ASN A 12 14.019 -9.214 -26.386 1.00 0.00 N ATOM 179 CA ASN A 12 13.839 -10.058 -27.591 1.00 0.00 C ATOM 180 C ASN A 12 15.137 -9.835 -28.333 1.00 0.00 C ATOM 181 O ASN A 12 15.181 -9.433 -29.484 1.00 0.00 O ATOM 182 CB ASN A 12 12.655 -9.546 -28.382 1.00 0.00 C ATOM 183 CG ASN A 12 12.082 -10.676 -29.214 1.00 0.00 C ATOM 184 OD1 ASN A 12 11.612 -11.672 -28.708 1.00 0.00 O ATOM 185 ND2 ASN A 12 12.078 -10.622 -30.504 1.00 0.00 N ATOM 0 H ASN A 12 13.848 -8.222 -26.553 1.00 0.00 H new ATOM 0 HA ASN A 12 13.642 -11.111 -27.391 1.00 0.00 H new ATOM 0 HB2 ASN A 12 11.894 -9.154 -27.707 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.963 -8.723 -29.028 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.691 -11.395 -31.046 1.00 0.00 H new ATOM 0 HD22 ASN A 12 12.461 -9.806 -30.981 1.00 0.00 H new ATOM 192 N ARG A 13 16.143 -10.122 -27.547 1.00 0.00 N ATOM 193 CA ARG A 13 17.577 -10.021 -27.924 1.00 0.00 C ATOM 194 C ARG A 13 17.807 -10.512 -29.348 1.00 0.00 C ATOM 195 O ARG A 13 18.573 -9.932 -30.085 1.00 0.00 O ATOM 196 CB ARG A 13 18.384 -10.839 -26.904 1.00 0.00 C ATOM 197 CG ARG A 13 19.807 -10.243 -26.749 1.00 0.00 C ATOM 198 CD ARG A 13 19.772 -8.861 -26.016 1.00 0.00 C ATOM 199 NE ARG A 13 19.133 -9.038 -24.666 1.00 0.00 N ATOM 200 CZ ARG A 13 19.844 -8.886 -23.582 1.00 0.00 C ATOM 201 NH1 ARG A 13 20.844 -9.695 -23.405 1.00 0.00 N ATOM 202 NH2 ARG A 13 19.528 -7.947 -22.740 1.00 0.00 N ATOM 0 H ARG A 13 16.009 -10.446 -26.589 1.00 0.00 H new ATOM 0 HA ARG A 13 17.903 -8.981 -27.905 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.874 -10.838 -25.941 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.450 -11.877 -27.229 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.435 -10.937 -26.190 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.262 -10.123 -27.732 1.00 0.00 H new ATOM 0 HD2 ARG A 13 20.783 -8.468 -25.905 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.211 -8.136 -26.606 1.00 0.00 H new ATOM 0 HE ARG A 13 18.144 -9.277 -24.598 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.047 -10.414 -24.099 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.426 -9.612 -22.572 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.732 -7.339 -22.930 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.076 -7.819 -21.890 1.00 0.00 H new ATOM 216 N ARG A 14 17.132 -11.577 -29.683 1.00 0.00 N ATOM 217 CA ARG A 14 17.251 -12.167 -31.051 1.00 0.00 C ATOM 218 C ARG A 14 17.055 -11.061 -32.107 1.00 0.00 C ATOM 219 O ARG A 14 17.750 -11.014 -33.098 1.00 0.00 O ATOM 220 CB ARG A 14 16.184 -13.281 -31.159 1.00 0.00 C ATOM 221 CG ARG A 14 16.683 -14.508 -30.339 1.00 0.00 C ATOM 222 CD ARG A 14 15.578 -15.574 -30.243 1.00 0.00 C ATOM 223 NE ARG A 14 14.611 -15.185 -29.157 1.00 0.00 N ATOM 224 CZ ARG A 14 13.387 -14.836 -29.428 1.00 0.00 C ATOM 225 NH1 ARG A 14 12.706 -15.570 -30.254 1.00 0.00 N ATOM 226 NH2 ARG A 14 12.925 -13.770 -28.851 1.00 0.00 N ATOM 0 H ARG A 14 16.494 -12.072 -29.060 1.00 0.00 H new ATOM 0 HA ARG A 14 18.237 -12.598 -31.227 1.00 0.00 H new ATOM 0 HB2 ARG A 14 15.226 -12.930 -30.774 1.00 0.00 H new ATOM 0 HB3 ARG A 14 16.027 -13.558 -32.201 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.568 -14.934 -30.812 1.00 0.00 H new ATOM 0 HG3 ARG A 14 16.978 -14.190 -29.339 1.00 0.00 H new ATOM 0 HD2 ARG A 14 15.057 -15.662 -31.196 1.00 0.00 H new ATOM 0 HD3 ARG A 14 16.014 -16.549 -30.026 1.00 0.00 H new ATOM 0 HE ARG A 14 14.922 -15.195 -28.186 1.00 0.00 H new ATOM 0 HH11 ARG A 14 13.133 -16.397 -30.672 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.744 -15.320 -30.485 1.00 0.00 H new ATOM 0 HH21 ARG A 14 13.516 -13.239 -28.212 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.970 -13.463 -29.037 1.00 0.00 H new ATOM 240 N THR A 15 16.105 -10.206 -31.857 1.00 0.00 N ATOM 241 CA THR A 15 15.809 -9.076 -32.792 1.00 0.00 C ATOM 242 C THR A 15 16.233 -7.761 -32.113 1.00 0.00 C ATOM 243 O THR A 15 15.797 -6.684 -32.476 1.00 0.00 O ATOM 244 CB THR A 15 14.306 -9.084 -33.076 1.00 0.00 C ATOM 245 OG1 THR A 15 13.676 -8.866 -31.816 1.00 0.00 O ATOM 246 CG2 THR A 15 13.832 -10.471 -33.436 1.00 0.00 C ATOM 0 H THR A 15 15.508 -10.240 -31.030 1.00 0.00 H new ATOM 0 HA THR A 15 16.353 -9.176 -33.731 1.00 0.00 H new ATOM 0 HB THR A 15 14.091 -8.362 -33.864 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.326 -9.007 -31.096 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.760 -10.449 -33.633 1.00 0.00 H new ATOM 0 HG22 THR A 15 14.358 -10.816 -34.326 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.035 -11.151 -32.609 1.00 0.00 H new ATOM 254 N GLY A 16 17.081 -7.929 -31.133 1.00 0.00 N ATOM 255 CA GLY A 16 17.641 -6.808 -30.319 1.00 0.00 C ATOM 256 C GLY A 16 16.586 -5.772 -29.989 1.00 0.00 C ATOM 257 O GLY A 16 16.787 -4.584 -30.151 1.00 0.00 O ATOM 0 H GLY A 16 17.425 -8.847 -30.850 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.063 -7.205 -29.395 1.00 0.00 H new ATOM 0 HA3 GLY A 16 18.457 -6.335 -30.865 1.00 0.00 H new ATOM 261 N LYS A 17 15.468 -6.263 -29.527 1.00 0.00 N ATOM 262 CA LYS A 17 14.361 -5.349 -29.165 1.00 0.00 C ATOM 263 C LYS A 17 13.918 -5.818 -27.799 1.00 0.00 C ATOM 264 O LYS A 17 13.502 -6.943 -27.629 1.00 0.00 O ATOM 265 CB LYS A 17 13.221 -5.486 -30.158 1.00 0.00 C ATOM 266 CG LYS A 17 12.341 -4.214 -30.083 1.00 0.00 C ATOM 267 CD LYS A 17 11.211 -4.215 -31.160 1.00 0.00 C ATOM 268 CE LYS A 17 11.771 -4.514 -32.567 1.00 0.00 C ATOM 269 NZ LYS A 17 12.968 -3.656 -32.840 1.00 0.00 N ATOM 0 H LYS A 17 15.279 -7.255 -29.387 1.00 0.00 H new ATOM 0 HA LYS A 17 14.666 -4.302 -29.171 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.612 -5.616 -31.167 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.626 -6.371 -29.931 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.895 -4.141 -29.091 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.968 -3.332 -30.217 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.460 -4.961 -30.900 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.710 -3.247 -31.165 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.044 -5.567 -32.642 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.003 -4.330 -33.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.977 -3.381 -33.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 12.926 -2.802 -32.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.834 -4.188 -32.619 1.00 0.00 H new ATOM 283 N CYS A 18 14.028 -4.950 -26.853 1.00 0.00 N ATOM 284 CA CYS A 18 13.624 -5.292 -25.471 1.00 0.00 C ATOM 285 C CYS A 18 12.579 -4.309 -25.034 1.00 0.00 C ATOM 286 O CYS A 18 12.408 -3.247 -25.605 1.00 0.00 O ATOM 287 CB CYS A 18 14.839 -5.206 -24.558 1.00 0.00 C ATOM 288 SG CYS A 18 14.717 -5.800 -22.858 1.00 0.00 S ATOM 0 H CYS A 18 14.385 -4.003 -26.975 1.00 0.00 H new ATOM 0 HA CYS A 18 13.222 -6.304 -25.425 1.00 0.00 H new ATOM 0 HB2 CYS A 18 15.648 -5.756 -25.039 1.00 0.00 H new ATOM 0 HB3 CYS A 18 15.144 -4.160 -24.518 1.00 0.00 H new ATOM 293 N GLN A 19 11.915 -4.732 -24.009 1.00 0.00 N ATOM 294 CA GLN A 19 10.819 -3.936 -23.377 1.00 0.00 C ATOM 295 C GLN A 19 10.447 -4.569 -22.043 1.00 0.00 C ATOM 296 O GLN A 19 11.159 -5.430 -21.569 1.00 0.00 O ATOM 297 CB GLN A 19 9.622 -3.903 -24.368 1.00 0.00 C ATOM 298 CG GLN A 19 9.562 -2.481 -24.979 1.00 0.00 C ATOM 299 CD GLN A 19 9.292 -2.553 -26.475 1.00 0.00 C ATOM 300 OE1 GLN A 19 8.172 -2.634 -26.925 1.00 0.00 O ATOM 301 NE2 GLN A 19 10.303 -2.532 -27.287 1.00 0.00 N ATOM 0 H GLN A 19 12.087 -5.631 -23.559 1.00 0.00 H new ATOM 0 HA GLN A 19 11.130 -2.911 -23.173 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.751 -4.651 -25.150 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.691 -4.138 -23.852 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.779 -1.902 -24.490 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.503 -1.961 -24.798 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.252 -2.464 -26.919 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.149 -2.584 -28.294 1.00 0.00 H new ATOM 310 N ARG A 20 9.365 -4.148 -21.442 1.00 0.00 N ATOM 311 CA ARG A 20 8.935 -4.701 -20.170 1.00 0.00 C ATOM 312 C ARG A 20 7.885 -5.724 -20.526 1.00 0.00 C ATOM 313 O ARG A 20 7.010 -5.424 -21.315 1.00 0.00 O ATOM 314 CB ARG A 20 8.300 -3.648 -19.310 1.00 0.00 C ATOM 315 CG ARG A 20 9.272 -2.522 -18.921 1.00 0.00 C ATOM 316 CD ARG A 20 10.465 -3.144 -18.142 1.00 0.00 C ATOM 317 NE ARG A 20 11.309 -2.106 -17.452 1.00 0.00 N ATOM 318 CZ ARG A 20 11.070 -0.830 -17.545 1.00 0.00 C ATOM 319 NH1 ARG A 20 11.331 -0.249 -18.679 1.00 0.00 N ATOM 320 NH2 ARG A 20 10.586 -0.207 -16.509 1.00 0.00 N ATOM 0 H ARG A 20 8.756 -3.418 -21.811 1.00 0.00 H new ATOM 0 HA ARG A 20 9.778 -5.115 -19.618 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.449 -3.219 -19.839 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.910 -4.113 -18.404 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.630 -2.006 -19.812 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.764 -1.780 -18.305 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.084 -3.848 -17.402 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.088 -3.713 -18.832 1.00 0.00 H new ATOM 0 HE ARG A 20 12.101 -2.415 -16.888 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.709 -0.792 -19.455 1.00 0.00 H new ATOM 0 HH12 ARG A 20 11.158 0.750 -18.792 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.402 -0.719 -15.646 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.391 0.793 -16.560 1.00 0.00 H new ATOM 334 N MET A 21 8.045 -6.845 -19.890 1.00 0.00 N ATOM 335 CA MET A 21 7.155 -8.034 -20.058 1.00 0.00 C ATOM 336 C MET A 21 7.205 -8.604 -21.495 1.00 0.00 C ATOM 337 O MET A 21 7.742 -7.963 -22.387 1.00 0.00 O ATOM 338 CB MET A 21 5.716 -7.608 -19.685 1.00 0.00 C ATOM 339 CG MET A 21 5.712 -7.093 -18.224 1.00 0.00 C ATOM 340 SD MET A 21 4.320 -6.070 -17.687 1.00 0.00 S ATOM 341 CE MET A 21 4.805 -4.548 -18.544 1.00 0.00 C ATOM 342 OXT MET A 21 6.682 -9.695 -21.618 1.00 0.00 O ATOM 0 H MET A 21 8.800 -6.997 -19.221 1.00 0.00 H new ATOM 0 HA MET A 21 7.500 -8.834 -19.403 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.366 -6.828 -20.361 1.00 0.00 H new ATOM 0 HB3 MET A 21 5.033 -8.451 -19.790 1.00 0.00 H new ATOM 0 HG2 MET A 21 5.763 -7.959 -17.565 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.626 -6.520 -18.070 1.00 0.00 H new ATOM 0 HE1 MET A 21 3.925 -4.087 -18.993 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.253 -3.856 -17.831 1.00 0.00 H new ATOM 0 HE3 MET A 21 5.529 -4.784 -19.324 1.00 0.00 H new TER 352 MET A 21