USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 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 ILE N :NH3+ -123:sc= -0.206 (180deg=-0.387) USER MOD Single : A 2 ASN : amide:sc= -0.0675 X(o=-0.068,f=-0.068) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc=-0.00406 X(o=-0.0041,f=-0.34) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -111:sc= -1.7 (180deg=-6.3!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.185 K(o=-0.18,f=-3.5!) USER MOD Single : A 28 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0183) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.709 0.928 -2.777 1.00 35.53 N ATOM 2 CA ILE A 1 1.854 0.857 -3.675 1.00 51.55 C ATOM 3 C ILE A 1 3.103 0.387 -2.938 1.00 61.13 C ATOM 4 O ILE A 1 3.239 0.592 -1.733 1.00 40.10 O ATOM 5 CB ILE A 1 2.141 2.222 -4.329 1.00 52.13 C ATOM 6 CG1 ILE A 1 2.422 3.277 -3.257 1.00 71.22 C ATOM 7 CG2 ILE A 1 0.971 2.647 -5.204 1.00 34.21 C ATOM 8 CD1 ILE A 1 3.518 4.247 -3.637 1.00 42.31 C ATOM 0 H1 ILE A 1 -0.059 0.331 -3.146 1.00 35.53 H new ATOM 0 H2 ILE A 1 0.987 0.591 -1.833 1.00 35.53 H new ATOM 0 H3 ILE A 1 0.381 1.913 -2.710 1.00 35.53 H new ATOM 0 HA ILE A 1 1.601 0.136 -4.452 1.00 51.55 H new ATOM 0 HB ILE A 1 3.025 2.127 -4.959 1.00 52.13 H new ATOM 0 HG12 ILE A 1 1.507 3.835 -3.059 1.00 71.22 H new ATOM 0 HG13 ILE A 1 2.697 2.776 -2.329 1.00 71.22 H new ATOM 0 HG21 ILE A 1 1.189 3.613 -5.659 1.00 34.21 H new ATOM 0 HG22 ILE A 1 0.813 1.905 -5.987 1.00 34.21 H new ATOM 0 HG23 ILE A 1 0.071 2.728 -4.594 1.00 34.21 H new ATOM 0 HD11 ILE A 1 3.663 4.966 -2.831 1.00 42.31 H new ATOM 0 HD12 ILE A 1 4.445 3.700 -3.807 1.00 42.31 H new ATOM 0 HD13 ILE A 1 3.237 4.775 -4.548 1.00 42.31 H new ATOM 20 N ASN A 2 4.014 -0.244 -3.672 1.00 42.01 N ATOM 21 CA ASN A 2 5.254 -0.743 -3.088 1.00 50.12 C ATOM 22 C ASN A 2 6.200 0.407 -2.755 1.00 14.12 C ATOM 23 O ASN A 2 6.832 0.982 -3.641 1.00 12.22 O ATOM 24 CB ASN A 2 5.938 -1.718 -4.048 1.00 71.33 C ATOM 25 CG ASN A 2 4.960 -2.693 -4.676 1.00 23.12 C ATOM 26 OD1 ASN A 2 4.418 -3.567 -4.000 1.00 31.34 O ATOM 27 ND2 ASN A 2 4.731 -2.547 -5.976 1.00 2.34 N ATOM 0 H ASN A 2 3.917 -0.422 -4.672 1.00 42.01 H new ATOM 0 HA ASN A 2 5.006 -1.266 -2.164 1.00 50.12 H new ATOM 0 HB2 ASN A 2 6.442 -1.156 -4.834 1.00 71.33 H new ATOM 0 HB3 ASN A 2 6.706 -2.274 -3.511 1.00 71.33 H new ATOM 0 HD21 ASN A 2 4.083 -3.174 -6.453 1.00 2.34 H new ATOM 0 HD22 ASN A 2 5.203 -1.808 -6.497 1.00 2.34 H new ATOM 34 N VAL A 3 6.292 0.737 -1.470 1.00 73.23 N ATOM 35 CA VAL A 3 7.161 1.817 -1.019 1.00 21.43 C ATOM 36 C VAL A 3 8.476 1.271 -0.472 1.00 14.51 C ATOM 37 O VAL A 3 8.488 0.481 0.472 1.00 5.53 O ATOM 38 CB VAL A 3 6.479 2.669 0.069 1.00 65.55 C ATOM 39 CG1 VAL A 3 7.421 3.756 0.564 1.00 70.15 C ATOM 40 CG2 VAL A 3 5.187 3.271 -0.460 1.00 53.31 C ATOM 0 H VAL A 3 5.775 0.272 -0.724 1.00 73.23 H new ATOM 0 HA VAL A 3 7.364 2.444 -1.887 1.00 21.43 H new ATOM 0 HB VAL A 3 6.234 2.023 0.912 1.00 65.55 H new ATOM 0 HG11 VAL A 3 6.922 4.348 1.332 1.00 70.15 H new ATOM 0 HG12 VAL A 3 8.317 3.298 0.983 1.00 70.15 H new ATOM 0 HG13 VAL A 3 7.700 4.402 -0.268 1.00 70.15 H new ATOM 0 HG21 VAL A 3 4.718 3.870 0.321 1.00 53.31 H new ATOM 0 HG22 VAL A 3 5.406 3.904 -1.320 1.00 53.31 H new ATOM 0 HG23 VAL A 3 4.510 2.472 -0.761 1.00 53.31 H new ATOM 50 N LYS A 4 9.582 1.699 -1.071 1.00 72.12 N ATOM 51 CA LYS A 4 10.904 1.256 -0.644 1.00 72.03 C ATOM 52 C LYS A 4 11.154 1.618 0.816 1.00 12.41 C ATOM 53 O LYS A 4 10.326 2.269 1.455 1.00 22.44 O ATOM 54 CB LYS A 4 11.984 1.883 -1.529 1.00 23.45 C ATOM 55 CG LYS A 4 12.360 1.029 -2.727 1.00 53.05 C ATOM 56 CD LYS A 4 13.071 1.846 -3.793 1.00 5.03 C ATOM 57 CE LYS A 4 14.572 1.896 -3.547 1.00 14.53 C ATOM 58 NZ LYS A 4 15.230 2.961 -4.353 1.00 4.22 N ATOM 0 H LYS A 4 9.589 2.353 -1.854 1.00 72.12 H new ATOM 0 HA LYS A 4 10.946 0.171 -0.743 1.00 72.03 H new ATOM 0 HB2 LYS A 4 11.635 2.854 -1.881 1.00 23.45 H new ATOM 0 HB3 LYS A 4 12.875 2.063 -0.928 1.00 23.45 H new ATOM 0 HG2 LYS A 4 13.004 0.211 -2.404 1.00 53.05 H new ATOM 0 HG3 LYS A 4 11.462 0.579 -3.151 1.00 53.05 H new ATOM 0 HD2 LYS A 4 12.876 1.414 -4.775 1.00 5.03 H new ATOM 0 HD3 LYS A 4 12.669 2.859 -3.805 1.00 5.03 H new ATOM 0 HE2 LYS A 4 14.761 2.073 -2.488 1.00 14.53 H new ATOM 0 HE3 LYS A 4 15.013 0.930 -3.793 1.00 14.53 H new ATOM 0 HZ1 LYS A 4 16.251 2.963 -4.158 1.00 4.22 H new ATOM 0 HZ2 LYS A 4 15.071 2.779 -5.365 1.00 4.22 H new ATOM 0 HZ3 LYS A 4 14.827 3.886 -4.101 1.00 4.22 H new ATOM 72 N CYS A 5 12.300 1.195 1.338 1.00 1.21 N ATOM 73 CA CYS A 5 12.660 1.476 2.723 1.00 61.33 C ATOM 74 C CYS A 5 13.963 2.266 2.796 1.00 4.14 C ATOM 75 O CYS A 5 14.869 2.067 1.986 1.00 13.25 O ATOM 76 CB CYS A 5 12.797 0.171 3.510 1.00 13.35 C ATOM 77 SG CYS A 5 12.284 0.298 5.254 1.00 55.22 S ATOM 0 H CYS A 5 12.996 0.656 0.823 1.00 1.21 H new ATOM 0 HA CYS A 5 11.866 2.078 3.165 1.00 61.33 H new ATOM 0 HB2 CYS A 5 12.200 -0.600 3.022 1.00 13.35 H new ATOM 0 HB3 CYS A 5 13.836 -0.157 3.471 1.00 13.35 H new ATOM 82 N SER A 6 14.051 3.163 3.774 1.00 74.05 N ATOM 83 CA SER A 6 15.241 3.986 3.952 1.00 40.14 C ATOM 84 C SER A 6 15.106 4.877 5.183 1.00 64.02 C ATOM 85 O SER A 6 14.008 5.075 5.703 1.00 14.30 O ATOM 86 CB SER A 6 15.483 4.846 2.710 1.00 55.24 C ATOM 87 OG SER A 6 14.263 5.352 2.194 1.00 21.33 O ATOM 0 H SER A 6 13.312 3.338 4.455 1.00 74.05 H new ATOM 0 HA SER A 6 16.093 3.322 4.097 1.00 40.14 H new ATOM 0 HB2 SER A 6 16.147 5.674 2.961 1.00 55.24 H new ATOM 0 HB3 SER A 6 15.987 4.254 1.946 1.00 55.24 H new ATOM 0 HG SER A 6 14.445 5.899 1.402 1.00 21.33 H new ATOM 93 N LEU A 7 16.232 5.412 5.644 1.00 35.30 N ATOM 94 CA LEU A 7 16.241 6.282 6.815 1.00 42.35 C ATOM 95 C LEU A 7 15.257 7.435 6.644 1.00 33.11 C ATOM 96 O LEU A 7 14.854 7.780 5.533 1.00 14.22 O ATOM 97 CB LEU A 7 17.649 6.830 7.055 1.00 11.33 C ATOM 98 CG LEU A 7 18.602 5.916 7.826 1.00 44.24 C ATOM 99 CD1 LEU A 7 20.005 6.503 7.845 1.00 3.11 C ATOM 100 CD2 LEU A 7 18.097 5.691 9.243 1.00 13.10 C ATOM 0 H LEU A 7 17.149 5.259 5.225 1.00 35.30 H new ATOM 0 HA LEU A 7 15.934 5.692 7.679 1.00 42.35 H new ATOM 0 HB2 LEU A 7 18.098 7.058 6.088 1.00 11.33 H new ATOM 0 HB3 LEU A 7 17.563 7.772 7.597 1.00 11.33 H new ATOM 0 HG LEU A 7 18.640 4.952 7.319 1.00 44.24 H new ATOM 0 HD11 LEU A 7 20.670 5.839 8.398 1.00 3.11 H new ATOM 0 HD12 LEU A 7 20.368 6.611 6.823 1.00 3.11 H new ATOM 0 HD13 LEU A 7 19.984 7.480 8.328 1.00 3.11 H new ATOM 0 HD21 LEU A 7 18.788 5.038 9.776 1.00 13.10 H new ATOM 0 HD22 LEU A 7 18.029 6.648 9.761 1.00 13.10 H new ATOM 0 HD23 LEU A 7 17.112 5.226 9.209 1.00 13.10 H new ATOM 112 N PRO A 8 14.861 8.047 7.770 1.00 20.22 N ATOM 113 CA PRO A 8 13.921 9.172 7.771 1.00 22.24 C ATOM 114 C PRO A 8 14.532 10.438 7.182 1.00 43.34 C ATOM 115 O PRO A 8 13.819 11.384 6.848 1.00 44.21 O ATOM 116 CB PRO A 8 13.608 9.371 9.256 1.00 20.35 C ATOM 117 CG PRO A 8 14.797 8.828 9.971 1.00 64.35 C ATOM 118 CD PRO A 8 15.301 7.688 9.129 1.00 60.02 C ATOM 0 HA PRO A 8 13.042 8.969 7.159 1.00 22.24 H new ATOM 0 HB2 PRO A 8 13.453 10.424 9.490 1.00 20.35 H new ATOM 0 HB3 PRO A 8 12.699 8.843 9.543 1.00 20.35 H new ATOM 0 HG2 PRO A 8 15.564 9.593 10.091 1.00 64.35 H new ATOM 0 HG3 PRO A 8 14.529 8.486 10.971 1.00 64.35 H new ATOM 0 HD2 PRO A 8 16.385 7.593 9.188 1.00 60.02 H new ATOM 0 HD3 PRO A 8 14.880 6.735 9.449 1.00 60.02 H new ATOM 126 N GLN A 9 15.855 10.448 7.056 1.00 4.41 N ATOM 127 CA GLN A 9 16.561 11.600 6.506 1.00 23.24 C ATOM 128 C GLN A 9 16.409 11.659 4.990 1.00 35.11 C ATOM 129 O GLN A 9 16.493 12.730 4.390 1.00 14.35 O ATOM 130 CB GLN A 9 18.044 11.542 6.880 1.00 74.34 C ATOM 131 CG GLN A 9 18.764 10.325 6.322 1.00 62.12 C ATOM 132 CD GLN A 9 20.271 10.432 6.444 1.00 4.30 C ATOM 133 OE1 GLN A 9 20.986 10.465 5.442 1.00 63.20 O ATOM 134 NE2 GLN A 9 20.763 10.488 7.676 1.00 2.32 N ATOM 0 H GLN A 9 16.459 9.672 7.327 1.00 4.41 H new ATOM 0 HA GLN A 9 16.121 12.501 6.932 1.00 23.24 H new ATOM 0 HB2 GLN A 9 18.537 12.444 6.517 1.00 74.34 H new ATOM 0 HB3 GLN A 9 18.137 11.543 7.966 1.00 74.34 H new ATOM 0 HG2 GLN A 9 18.423 9.433 6.848 1.00 62.12 H new ATOM 0 HG3 GLN A 9 18.496 10.198 5.273 1.00 62.12 H new ATOM 0 HE21 GLN A 9 20.134 10.458 8.478 1.00 2.32 H new ATOM 0 HE22 GLN A 9 21.770 10.561 7.820 1.00 2.32 H new ATOM 143 N GLN A 10 16.184 10.501 4.377 1.00 2.13 N ATOM 144 CA GLN A 10 16.021 10.422 2.931 1.00 51.15 C ATOM 145 C GLN A 10 14.636 9.896 2.567 1.00 44.11 C ATOM 146 O GLN A 10 14.433 9.351 1.481 1.00 0.25 O ATOM 147 CB GLN A 10 17.098 9.521 2.323 1.00 54.20 C ATOM 148 CG GLN A 10 18.428 10.224 2.108 1.00 64.22 C ATOM 149 CD GLN A 10 19.176 9.699 0.898 1.00 4.02 C ATOM 150 OE1 GLN A 10 19.023 8.539 0.514 1.00 50.20 O ATOM 151 NE2 GLN A 10 19.992 10.552 0.290 1.00 1.41 N ATOM 0 H GLN A 10 16.111 9.605 4.860 1.00 2.13 H new ATOM 0 HA GLN A 10 16.126 11.427 2.524 1.00 51.15 H new ATOM 0 HB2 GLN A 10 17.252 8.662 2.976 1.00 54.20 H new ATOM 0 HB3 GLN A 10 16.741 9.136 1.368 1.00 54.20 H new ATOM 0 HG2 GLN A 10 18.254 11.293 1.987 1.00 64.22 H new ATOM 0 HG3 GLN A 10 19.048 10.100 2.996 1.00 64.22 H new ATOM 0 HE21 GLN A 10 20.089 11.504 0.642 1.00 1.41 H new ATOM 0 HE22 GLN A 10 20.522 10.255 -0.529 1.00 1.41 H new ATOM 160 N CYS A 11 13.687 10.062 3.481 1.00 12.34 N ATOM 161 CA CYS A 11 12.321 9.604 3.258 1.00 30.23 C ATOM 162 C CYS A 11 11.404 10.774 2.915 1.00 14.00 C ATOM 163 O CYS A 11 10.189 10.609 2.796 1.00 1.51 O ATOM 164 CB CYS A 11 11.796 8.877 4.498 1.00 60.42 C ATOM 165 SG CYS A 11 10.325 7.848 4.189 1.00 55.11 S ATOM 0 H CYS A 11 13.839 10.511 4.384 1.00 12.34 H new ATOM 0 HA CYS A 11 12.329 8.913 2.415 1.00 30.23 H new ATOM 0 HB2 CYS A 11 12.589 8.247 4.900 1.00 60.42 H new ATOM 0 HB3 CYS A 11 11.556 9.614 5.264 1.00 60.42 H new ATOM 170 N ILE A 12 11.993 11.954 2.757 1.00 3.22 N ATOM 171 CA ILE A 12 11.230 13.151 2.426 1.00 32.14 C ATOM 172 C ILE A 12 10.693 13.084 1.001 1.00 72.33 C ATOM 173 O ILE A 12 9.596 13.566 0.715 1.00 65.32 O ATOM 174 CB ILE A 12 12.083 14.424 2.582 1.00 34.22 C ATOM 175 CG1 ILE A 12 12.406 14.670 4.057 1.00 23.33 C ATOM 176 CG2 ILE A 12 11.359 15.622 1.986 1.00 4.21 C ATOM 177 CD1 ILE A 12 13.536 13.810 4.580 1.00 71.15 C ATOM 0 H ILE A 12 12.997 12.107 2.853 1.00 3.22 H new ATOM 0 HA ILE A 12 10.395 13.196 3.125 1.00 32.14 H new ATOM 0 HB ILE A 12 13.020 14.285 2.043 1.00 34.22 H new ATOM 0 HG12 ILE A 12 12.666 15.720 4.193 1.00 23.33 H new ATOM 0 HG13 ILE A 12 11.512 14.483 4.652 1.00 23.33 H new ATOM 0 HG21 ILE A 12 11.974 16.514 2.104 1.00 4.21 H new ATOM 0 HG22 ILE A 12 11.175 15.445 0.926 1.00 4.21 H new ATOM 0 HG23 ILE A 12 10.409 15.766 2.500 1.00 4.21 H new ATOM 0 HD11 ILE A 12 13.710 14.038 5.632 1.00 71.15 H new ATOM 0 HD12 ILE A 12 13.271 12.758 4.476 1.00 71.15 H new ATOM 0 HD13 ILE A 12 14.442 14.014 4.010 1.00 71.15 H new ATOM 189 N LYS A 13 11.472 12.481 0.109 1.00 54.02 N ATOM 190 CA LYS A 13 11.075 12.347 -1.288 1.00 35.33 C ATOM 191 C LYS A 13 9.730 11.635 -1.405 1.00 44.11 C ATOM 192 O LYS A 13 8.759 12.176 -1.933 1.00 15.11 O ATOM 193 CB LYS A 13 12.141 11.578 -2.071 1.00 31.52 C ATOM 194 CG LYS A 13 12.918 12.441 -3.050 1.00 33.13 C ATOM 195 CD LYS A 13 14.265 11.825 -3.389 1.00 74.04 C ATOM 196 CE LYS A 13 14.212 11.060 -4.703 1.00 22.01 C ATOM 197 NZ LYS A 13 15.563 10.912 -5.313 1.00 13.21 N ATOM 0 H LYS A 13 12.382 12.077 0.329 1.00 54.02 H new ATOM 0 HA LYS A 13 10.975 13.347 -1.709 1.00 35.33 H new ATOM 0 HB2 LYS A 13 12.839 11.123 -1.368 1.00 31.52 H new ATOM 0 HB3 LYS A 13 11.663 10.765 -2.617 1.00 31.52 H new ATOM 0 HG2 LYS A 13 12.336 12.571 -3.963 1.00 33.13 H new ATOM 0 HG3 LYS A 13 13.068 13.433 -2.623 1.00 33.13 H new ATOM 0 HD2 LYS A 13 15.019 12.609 -3.453 1.00 74.04 H new ATOM 0 HD3 LYS A 13 14.571 11.153 -2.587 1.00 74.04 H new ATOM 0 HE2 LYS A 13 13.781 10.074 -4.532 1.00 22.01 H new ATOM 0 HE3 LYS A 13 13.554 11.579 -5.399 1.00 22.01 H new ATOM 0 HZ1 LYS A 13 15.485 10.385 -6.206 1.00 13.21 H new ATOM 0 HZ2 LYS A 13 15.965 11.853 -5.500 1.00 13.21 H new ATOM 0 HZ3 LYS A 13 16.184 10.394 -4.659 1.00 13.21 H new ATOM 211 N PRO A 14 9.671 10.394 -0.901 1.00 20.40 N ATOM 212 CA PRO A 14 8.450 9.583 -0.936 1.00 24.41 C ATOM 213 C PRO A 14 7.371 10.119 -0.002 1.00 1.03 C ATOM 214 O PRO A 14 6.236 9.642 -0.010 1.00 13.42 O ATOM 215 CB PRO A 14 8.926 8.205 -0.468 1.00 3.11 C ATOM 216 CG PRO A 14 10.134 8.482 0.359 1.00 11.32 C ATOM 217 CD PRO A 14 10.791 9.686 -0.258 1.00 12.25 C ATOM 0 HA PRO A 14 7.992 9.578 -1.925 1.00 24.41 H new ATOM 0 HB2 PRO A 14 8.157 7.697 0.113 1.00 3.11 H new ATOM 0 HB3 PRO A 14 9.165 7.560 -1.314 1.00 3.11 H new ATOM 0 HG2 PRO A 14 9.861 8.675 1.396 1.00 11.32 H new ATOM 0 HG3 PRO A 14 10.810 7.627 0.361 1.00 11.32 H new ATOM 0 HD2 PRO A 14 11.280 10.306 0.493 1.00 12.25 H new ATOM 0 HD3 PRO A 14 11.554 9.400 -0.982 1.00 12.25 H new ATOM 225 N CYS A 15 7.732 11.113 0.802 1.00 10.45 N ATOM 226 CA CYS A 15 6.795 11.715 1.743 1.00 12.31 C ATOM 227 C CYS A 15 6.872 13.238 1.688 1.00 14.41 C ATOM 228 O CYS A 15 6.918 13.907 2.721 1.00 74.20 O ATOM 229 CB CYS A 15 7.084 11.230 3.165 1.00 44.11 C ATOM 230 SG CYS A 15 5.601 11.059 4.209 1.00 62.55 S ATOM 0 H CYS A 15 8.667 11.519 0.821 1.00 10.45 H new ATOM 0 HA CYS A 15 5.788 11.409 1.460 1.00 12.31 H new ATOM 0 HB2 CYS A 15 7.591 10.267 3.113 1.00 44.11 H new ATOM 0 HB3 CYS A 15 7.773 11.927 3.642 1.00 44.11 H new ATOM 235 N LYS A 16 6.885 13.781 0.475 1.00 10.03 N ATOM 236 CA LYS A 16 6.955 15.225 0.283 1.00 35.33 C ATOM 237 C LYS A 16 5.572 15.857 0.408 1.00 2.40 C ATOM 238 O LYS A 16 5.424 16.941 0.974 1.00 32.41 O ATOM 239 CB LYS A 16 7.554 15.549 -1.087 1.00 11.41 C ATOM 240 CG LYS A 16 6.768 14.965 -2.248 1.00 45.13 C ATOM 241 CD LYS A 16 7.428 15.278 -3.581 1.00 11.10 C ATOM 242 CE LYS A 16 8.676 14.437 -3.796 1.00 65.43 C ATOM 243 NZ LYS A 16 9.454 14.892 -4.982 1.00 25.23 N ATOM 0 H LYS A 16 6.848 13.242 -0.390 1.00 10.03 H new ATOM 0 HA LYS A 16 7.597 15.640 1.060 1.00 35.33 H new ATOM 0 HB2 LYS A 16 7.608 16.631 -1.204 1.00 11.41 H new ATOM 0 HB3 LYS A 16 8.576 15.173 -1.125 1.00 11.41 H new ATOM 0 HG2 LYS A 16 6.686 13.885 -2.126 1.00 45.13 H new ATOM 0 HG3 LYS A 16 5.754 15.365 -2.240 1.00 45.13 H new ATOM 0 HD2 LYS A 16 6.721 15.095 -4.390 1.00 11.10 H new ATOM 0 HD3 LYS A 16 7.690 16.335 -3.619 1.00 11.10 H new ATOM 0 HE2 LYS A 16 9.305 14.488 -2.908 1.00 65.43 H new ATOM 0 HE3 LYS A 16 8.392 13.393 -3.927 1.00 65.43 H new ATOM 0 HZ1 LYS A 16 10.297 14.294 -5.095 1.00 25.23 H new ATOM 0 HZ2 LYS A 16 8.862 14.820 -5.834 1.00 25.23 H new ATOM 0 HZ3 LYS A 16 9.747 15.881 -4.847 1.00 25.23 H new ATOM 257 N ASP A 17 4.564 15.174 -0.122 1.00 50.34 N ATOM 258 CA ASP A 17 3.193 15.669 -0.068 1.00 21.40 C ATOM 259 C ASP A 17 2.668 15.658 1.364 1.00 1.13 C ATOM 260 O ASP A 17 1.762 16.416 1.709 1.00 31.22 O ATOM 261 CB ASP A 17 2.287 14.821 -0.963 1.00 11.34 C ATOM 262 CG ASP A 17 2.706 14.866 -2.419 1.00 21.51 C ATOM 263 OD1 ASP A 17 3.230 15.913 -2.854 1.00 72.54 O ATOM 264 OD2 ASP A 17 2.511 13.853 -3.123 1.00 23.11 O ATOM 0 H ASP A 17 4.670 14.276 -0.594 1.00 50.34 H new ATOM 0 HA ASP A 17 3.189 16.697 -0.430 1.00 21.40 H new ATOM 0 HB2 ASP A 17 2.302 13.788 -0.615 1.00 11.34 H new ATOM 0 HB3 ASP A 17 1.259 15.173 -0.873 1.00 11.34 H new ATOM 269 N ALA A 18 3.243 14.793 2.194 1.00 44.53 N ATOM 270 CA ALA A 18 2.834 14.685 3.588 1.00 3.05 C ATOM 271 C ALA A 18 3.622 15.650 4.468 1.00 32.12 C ATOM 272 O ALA A 18 3.170 16.032 5.547 1.00 53.24 O ATOM 273 CB ALA A 18 3.010 13.256 4.080 1.00 30.04 C ATOM 0 H ALA A 18 3.994 14.157 1.924 1.00 44.53 H new ATOM 0 HA ALA A 18 1.780 14.953 3.653 1.00 3.05 H new ATOM 0 HB1 ALA A 18 2.701 13.190 5.123 1.00 30.04 H new ATOM 0 HB2 ALA A 18 2.398 12.585 3.477 1.00 30.04 H new ATOM 0 HB3 ALA A 18 4.058 12.968 3.993 1.00 30.04 H new ATOM 279 N GLY A 19 4.804 16.040 4.000 1.00 31.04 N ATOM 280 CA GLY A 19 5.636 16.956 4.758 1.00 12.41 C ATOM 281 C GLY A 19 6.216 16.318 6.004 1.00 23.50 C ATOM 282 O GLY A 19 6.585 17.011 6.951 1.00 12.52 O ATOM 0 H GLY A 19 5.200 15.738 3.110 1.00 31.04 H new ATOM 0 HA2 GLY A 19 6.448 17.313 4.125 1.00 12.41 H new ATOM 0 HA3 GLY A 19 5.046 17.828 5.041 1.00 12.41 H new ATOM 286 N MET A 20 6.297 14.991 6.004 1.00 34.03 N ATOM 287 CA MET A 20 6.836 14.259 7.144 1.00 21.33 C ATOM 288 C MET A 20 8.203 14.805 7.544 1.00 62.04 C ATOM 289 O MET A 20 8.966 15.273 6.698 1.00 21.32 O ATOM 290 CB MET A 20 6.946 12.769 6.815 1.00 73.30 C ATOM 291 CG MET A 20 7.680 11.964 7.875 1.00 4.41 C ATOM 292 SD MET A 20 9.429 11.747 7.494 1.00 4.53 S ATOM 293 CE MET A 20 9.331 10.755 6.006 1.00 4.43 C ATOM 0 H MET A 20 5.996 14.401 5.228 1.00 34.03 H new ATOM 0 HA MET A 20 6.153 14.389 7.983 1.00 21.33 H new ATOM 0 HB2 MET A 20 5.944 12.359 6.688 1.00 73.30 H new ATOM 0 HB3 MET A 20 7.461 12.653 5.861 1.00 73.30 H new ATOM 0 HG2 MET A 20 7.581 12.464 8.839 1.00 4.41 H new ATOM 0 HG3 MET A 20 7.209 10.986 7.974 1.00 4.41 H new ATOM 0 HE1 MET A 20 9.695 9.749 6.215 1.00 4.43 H new ATOM 0 HE2 MET A 20 8.295 10.704 5.671 1.00 4.43 H new ATOM 0 HE3 MET A 20 9.943 11.208 5.226 1.00 4.43 H new ATOM 303 N ARG A 21 8.506 14.743 8.836 1.00 32.42 N ATOM 304 CA ARG A 21 9.780 15.233 9.347 1.00 64.40 C ATOM 305 C ARG A 21 10.671 14.074 9.787 1.00 44.55 C ATOM 306 O ARG A 21 11.879 14.081 9.548 1.00 42.33 O ATOM 307 CB ARG A 21 9.551 16.187 10.520 1.00 11.31 C ATOM 308 CG ARG A 21 8.697 17.394 10.166 1.00 60.34 C ATOM 309 CD ARG A 21 9.105 18.620 10.967 1.00 32.24 C ATOM 310 NE ARG A 21 8.110 19.685 10.882 1.00 52.41 N ATOM 311 CZ ARG A 21 6.941 19.652 11.513 1.00 61.15 C ATOM 312 NH1 ARG A 21 6.623 18.612 12.271 1.00 11.22 N ATOM 313 NH2 ARG A 21 6.088 20.660 11.385 1.00 2.44 N ATOM 0 H ARG A 21 7.886 14.358 9.549 1.00 32.42 H new ATOM 0 HA ARG A 21 10.282 15.771 8.543 1.00 64.40 H new ATOM 0 HB2 ARG A 21 9.074 15.641 11.334 1.00 11.31 H new ATOM 0 HB3 ARG A 21 10.516 16.532 10.891 1.00 11.31 H new ATOM 0 HG2 ARG A 21 8.790 17.607 9.101 1.00 60.34 H new ATOM 0 HG3 ARG A 21 7.648 17.167 10.356 1.00 60.34 H new ATOM 0 HD2 ARG A 21 9.248 18.340 12.011 1.00 32.24 H new ATOM 0 HD3 ARG A 21 10.063 18.989 10.602 1.00 32.24 H new ATOM 0 HE ARG A 21 8.324 20.499 10.306 1.00 52.41 H new ATOM 0 HH11 ARG A 21 7.276 17.835 12.371 1.00 11.22 H new ATOM 0 HH12 ARG A 21 5.725 18.589 12.754 1.00 11.22 H new ATOM 0 HH21 ARG A 21 6.329 21.461 10.802 1.00 2.44 H new ATOM 0 HH22 ARG A 21 5.191 20.634 11.870 1.00 2.44 H new ATOM 327 N PHE A 22 10.067 13.081 10.431 1.00 42.35 N ATOM 328 CA PHE A 22 10.806 11.917 10.905 1.00 33.20 C ATOM 329 C PHE A 22 9.955 10.654 10.803 1.00 53.43 C ATOM 330 O PHE A 22 8.975 10.493 11.529 1.00 73.44 O ATOM 331 CB PHE A 22 11.255 12.127 12.352 1.00 22.55 C ATOM 332 CG PHE A 22 11.878 13.471 12.598 1.00 14.20 C ATOM 333 CD1 PHE A 22 11.089 14.570 12.899 1.00 71.11 C ATOM 334 CD2 PHE A 22 13.252 13.637 12.527 1.00 35.45 C ATOM 335 CE1 PHE A 22 11.659 15.809 13.126 1.00 75.32 C ATOM 336 CE2 PHE A 22 13.827 14.873 12.754 1.00 73.32 C ATOM 337 CZ PHE A 22 13.029 15.960 13.052 1.00 3.41 C ATOM 0 H PHE A 22 9.068 13.059 10.637 1.00 42.35 H new ATOM 0 HA PHE A 22 11.685 11.794 10.273 1.00 33.20 H new ATOM 0 HB2 PHE A 22 10.395 12.008 13.011 1.00 22.55 H new ATOM 0 HB3 PHE A 22 11.971 11.349 12.618 1.00 22.55 H new ATOM 0 HD1 PHE A 22 10.016 14.457 12.957 1.00 71.11 H new ATOM 0 HD2 PHE A 22 13.881 12.791 12.292 1.00 35.45 H new ATOM 0 HE1 PHE A 22 11.033 16.657 13.361 1.00 75.32 H new ATOM 0 HE2 PHE A 22 14.899 14.989 12.698 1.00 73.32 H new ATOM 0 HZ PHE A 22 13.476 16.927 13.227 1.00 3.41 H new ATOM 347 N GLY A 23 10.337 9.762 9.894 1.00 21.12 N ATOM 348 CA GLY A 23 9.599 8.526 9.712 1.00 31.21 C ATOM 349 C GLY A 23 10.323 7.327 10.293 1.00 52.33 C ATOM 350 O GLY A 23 11.240 7.477 11.100 1.00 11.34 O ATOM 0 H GLY A 23 11.144 9.873 9.281 1.00 21.12 H new ATOM 0 HA2 GLY A 23 8.620 8.618 10.182 1.00 31.21 H new ATOM 0 HA3 GLY A 23 9.427 8.362 8.648 1.00 31.21 H new ATOM 354 N LYS A 24 9.910 6.133 9.882 1.00 32.15 N ATOM 355 CA LYS A 24 10.524 4.902 10.367 1.00 41.42 C ATOM 356 C LYS A 24 10.567 3.846 9.267 1.00 11.22 C ATOM 357 O LYS A 24 9.561 3.580 8.608 1.00 2.22 O ATOM 358 CB LYS A 24 9.754 4.365 11.575 1.00 21.02 C ATOM 359 CG LYS A 24 10.648 3.782 12.656 1.00 1.30 C ATOM 360 CD LYS A 24 11.481 4.859 13.332 1.00 54.04 C ATOM 361 CE LYS A 24 12.406 4.269 14.385 1.00 43.34 C ATOM 362 NZ LYS A 24 12.864 5.298 15.359 1.00 22.23 N ATOM 0 H LYS A 24 9.152 5.991 9.214 1.00 32.15 H new ATOM 0 HA LYS A 24 11.547 5.129 10.668 1.00 41.42 H new ATOM 0 HB2 LYS A 24 9.159 5.171 12.003 1.00 21.02 H new ATOM 0 HB3 LYS A 24 9.057 3.598 11.239 1.00 21.02 H new ATOM 0 HG2 LYS A 24 10.036 3.273 13.401 1.00 1.30 H new ATOM 0 HG3 LYS A 24 11.307 3.032 12.219 1.00 1.30 H new ATOM 0 HD2 LYS A 24 12.071 5.388 12.583 1.00 54.04 H new ATOM 0 HD3 LYS A 24 10.822 5.593 13.795 1.00 54.04 H new ATOM 0 HE2 LYS A 24 11.889 3.470 14.917 1.00 43.34 H new ATOM 0 HE3 LYS A 24 13.271 3.819 13.898 1.00 43.34 H new ATOM 0 HZ1 LYS A 24 13.492 4.857 16.060 1.00 22.23 H new ATOM 0 HZ2 LYS A 24 13.380 6.048 14.855 1.00 22.23 H new ATOM 0 HZ3 LYS A 24 12.040 5.709 15.843 1.00 22.23 H new ATOM 376 N CYS A 25 11.737 3.246 9.075 1.00 73.11 N ATOM 377 CA CYS A 25 11.911 2.218 8.056 1.00 32.31 C ATOM 378 C CYS A 25 11.660 0.829 8.636 1.00 30.15 C ATOM 379 O CYS A 25 12.338 0.404 9.572 1.00 51.33 O ATOM 380 CB CYS A 25 13.320 2.289 7.466 1.00 64.24 C ATOM 381 SG CYS A 25 13.748 0.882 6.391 1.00 60.44 S ATOM 0 H CYS A 25 12.579 3.454 9.612 1.00 73.11 H new ATOM 0 HA CYS A 25 11.183 2.399 7.265 1.00 32.31 H new ATOM 0 HB2 CYS A 25 13.417 3.212 6.894 1.00 64.24 H new ATOM 0 HB3 CYS A 25 14.041 2.342 8.281 1.00 64.24 H new ATOM 386 N MET A 26 10.682 0.127 8.074 1.00 33.44 N ATOM 387 CA MET A 26 10.342 -1.215 8.535 1.00 3.20 C ATOM 388 C MET A 26 9.509 -1.953 7.492 1.00 32.05 C ATOM 389 O MET A 26 8.800 -1.334 6.700 1.00 71.41 O ATOM 390 CB MET A 26 9.579 -1.145 9.859 1.00 51.30 C ATOM 391 CG MET A 26 9.741 -2.387 10.720 1.00 10.55 C ATOM 392 SD MET A 26 11.371 -2.494 11.485 1.00 54.14 S ATOM 393 CE MET A 26 11.466 -4.248 11.833 1.00 63.20 C ATOM 0 H MET A 26 10.111 0.464 7.299 1.00 33.44 H new ATOM 0 HA MET A 26 11.270 -1.766 8.688 1.00 3.20 H new ATOM 0 HB2 MET A 26 9.922 -0.276 10.421 1.00 51.30 H new ATOM 0 HB3 MET A 26 8.520 -0.993 9.651 1.00 51.30 H new ATOM 0 HG2 MET A 26 8.978 -2.387 11.498 1.00 10.55 H new ATOM 0 HG3 MET A 26 9.572 -3.273 10.108 1.00 10.55 H new ATOM 0 HE1 MET A 26 12.420 -4.473 12.309 1.00 63.20 H new ATOM 0 HE2 MET A 26 10.652 -4.531 12.500 1.00 63.20 H new ATOM 0 HE3 MET A 26 11.384 -4.809 10.902 1.00 63.20 H new ATOM 403 N ASN A 27 9.600 -3.279 7.499 1.00 15.04 N ATOM 404 CA ASN A 27 8.854 -4.101 6.553 1.00 31.02 C ATOM 405 C ASN A 27 9.103 -3.642 5.120 1.00 54.33 C ATOM 406 O ASN A 27 8.178 -3.567 4.310 1.00 12.24 O ATOM 407 CB ASN A 27 7.357 -4.045 6.866 1.00 23.30 C ATOM 408 CG ASN A 27 7.016 -4.721 8.180 1.00 12.21 C ATOM 409 OD1 ASN A 27 7.852 -4.813 9.079 1.00 13.22 O ATOM 410 ND2 ASN A 27 5.782 -5.198 8.297 1.00 50.21 N ATOM 0 H ASN A 27 10.183 -3.807 8.149 1.00 15.04 H new ATOM 0 HA ASN A 27 9.200 -5.130 6.652 1.00 31.02 H new ATOM 0 HB2 ASN A 27 7.035 -3.004 6.901 1.00 23.30 H new ATOM 0 HB3 ASN A 27 6.802 -4.524 6.059 1.00 23.30 H new ATOM 0 HD21 ASN A 27 5.494 -5.663 9.158 1.00 50.21 H new ATOM 0 HD22 ASN A 27 5.122 -5.099 7.526 1.00 50.21 H new ATOM 417 N LYS A 28 10.358 -3.336 4.812 1.00 44.42 N ATOM 418 CA LYS A 28 10.731 -2.885 3.476 1.00 22.41 C ATOM 419 C LYS A 28 9.884 -1.691 3.048 1.00 21.22 C ATOM 420 O LYS A 28 9.660 -1.470 1.858 1.00 61.21 O ATOM 421 CB LYS A 28 10.571 -4.025 2.468 1.00 72.41 C ATOM 422 CG LYS A 28 11.449 -5.228 2.765 1.00 22.41 C ATOM 423 CD LYS A 28 12.903 -4.957 2.416 1.00 71.23 C ATOM 424 CE LYS A 28 13.716 -6.242 2.378 1.00 70.13 C ATOM 425 NZ LYS A 28 13.452 -7.029 1.141 1.00 30.24 N ATOM 0 H LYS A 28 11.135 -3.392 5.470 1.00 44.42 H new ATOM 0 HA LYS A 28 11.776 -2.575 3.503 1.00 22.41 H new ATOM 0 HB2 LYS A 28 9.528 -4.342 2.453 1.00 72.41 H new ATOM 0 HB3 LYS A 28 10.805 -3.652 1.471 1.00 72.41 H new ATOM 0 HG2 LYS A 28 11.369 -5.486 3.821 1.00 22.41 H new ATOM 0 HG3 LYS A 28 11.092 -6.089 2.199 1.00 22.41 H new ATOM 0 HD2 LYS A 28 12.959 -4.461 1.447 1.00 71.23 H new ATOM 0 HD3 LYS A 28 13.333 -4.275 3.149 1.00 71.23 H new ATOM 0 HE2 LYS A 28 14.778 -6.002 2.436 1.00 70.13 H new ATOM 0 HE3 LYS A 28 13.478 -6.848 3.252 1.00 70.13 H new ATOM 0 HZ1 LYS A 28 14.120 -7.824 1.086 1.00 30.24 H new ATOM 0 HZ2 LYS A 28 12.479 -7.395 1.163 1.00 30.24 H new ATOM 0 HZ3 LYS A 28 13.573 -6.418 0.308 1.00 30.24 H new ATOM 439 N LYS A 29 9.416 -0.923 4.026 1.00 4.30 N ATOM 440 CA LYS A 29 8.596 0.251 3.751 1.00 1.15 C ATOM 441 C LYS A 29 8.926 1.384 4.718 1.00 23.33 C ATOM 442 O LYS A 29 9.375 1.145 5.840 1.00 15.31 O ATOM 443 CB LYS A 29 7.111 -0.104 3.853 1.00 0.03 C ATOM 444 CG LYS A 29 6.642 -1.071 2.780 1.00 31.33 C ATOM 445 CD LYS A 29 5.130 -1.049 2.632 1.00 51.34 C ATOM 446 CE LYS A 29 4.441 -1.657 3.844 1.00 5.41 C ATOM 447 NZ LYS A 29 3.031 -2.033 3.550 1.00 11.34 N ATOM 0 H LYS A 29 9.591 -1.093 5.017 1.00 4.30 H new ATOM 0 HA LYS A 29 8.815 0.587 2.737 1.00 1.15 H new ATOM 0 HB2 LYS A 29 6.917 -0.540 4.833 1.00 0.03 H new ATOM 0 HB3 LYS A 29 6.522 0.811 3.788 1.00 0.03 H new ATOM 0 HG2 LYS A 29 7.105 -0.812 1.828 1.00 31.33 H new ATOM 0 HG3 LYS A 29 6.969 -2.080 3.030 1.00 31.33 H new ATOM 0 HD2 LYS A 29 4.792 -0.022 2.498 1.00 51.34 H new ATOM 0 HD3 LYS A 29 4.843 -1.599 1.736 1.00 51.34 H new ATOM 0 HE2 LYS A 29 4.992 -2.539 4.170 1.00 5.41 H new ATOM 0 HE3 LYS A 29 4.462 -0.945 4.669 1.00 5.41 H new ATOM 0 HZ1 LYS A 29 2.597 -2.444 4.401 1.00 11.34 H new ATOM 0 HZ2 LYS A 29 2.499 -1.187 3.263 1.00 11.34 H new ATOM 0 HZ3 LYS A 29 3.011 -2.732 2.780 1.00 11.34 H new ATOM 461 N CYS A 30 8.701 2.617 4.277 1.00 33.31 N ATOM 462 CA CYS A 30 8.973 3.787 5.103 1.00 30.31 C ATOM 463 C CYS A 30 7.675 4.405 5.615 1.00 22.13 C ATOM 464 O CYS A 30 6.801 4.775 4.832 1.00 13.51 O ATOM 465 CB CYS A 30 9.766 4.825 4.307 1.00 2.35 C ATOM 466 SG CYS A 30 10.403 6.205 5.313 1.00 74.32 S ATOM 0 H CYS A 30 8.331 2.832 3.351 1.00 33.31 H new ATOM 0 HA CYS A 30 9.565 3.466 5.960 1.00 30.31 H new ATOM 0 HB2 CYS A 30 10.604 4.329 3.817 1.00 2.35 H new ATOM 0 HB3 CYS A 30 9.129 5.227 3.519 1.00 2.35 H new ATOM 471 N ARG A 31 7.558 4.513 6.935 1.00 62.32 N ATOM 472 CA ARG A 31 6.368 5.085 7.552 1.00 74.21 C ATOM 473 C ARG A 31 6.563 6.572 7.834 1.00 34.43 C ATOM 474 O ARG A 31 7.638 6.998 8.257 1.00 15.50 O ATOM 475 CB ARG A 31 6.036 4.347 8.851 1.00 51.35 C ATOM 476 CG ARG A 31 6.836 4.833 10.048 1.00 14.33 C ATOM 477 CD ARG A 31 6.520 4.022 11.295 1.00 12.12 C ATOM 478 NE ARG A 31 6.824 4.759 12.519 1.00 64.30 N ATOM 479 CZ ARG A 31 6.883 4.195 13.721 1.00 53.35 C ATOM 480 NH1 ARG A 31 6.659 2.896 13.859 1.00 70.24 N ATOM 481 NH2 ARG A 31 7.166 4.932 14.787 1.00 10.21 N ATOM 0 H ARG A 31 8.273 4.212 7.597 1.00 62.32 H new ATOM 0 HA ARG A 31 5.538 4.971 6.855 1.00 74.21 H new ATOM 0 HB2 ARG A 31 4.973 4.463 9.064 1.00 51.35 H new ATOM 0 HB3 ARG A 31 6.219 3.282 8.711 1.00 51.35 H new ATOM 0 HG2 ARG A 31 7.901 4.764 9.828 1.00 14.33 H new ATOM 0 HG3 ARG A 31 6.616 5.885 10.231 1.00 14.33 H new ATOM 0 HD2 ARG A 31 5.465 3.746 11.290 1.00 12.12 H new ATOM 0 HD3 ARG A 31 7.092 3.094 11.279 1.00 12.12 H new ATOM 0 HE ARG A 31 7.001 5.761 12.447 1.00 64.30 H new ATOM 0 HH11 ARG A 31 6.441 2.326 13.041 1.00 70.24 H new ATOM 0 HH12 ARG A 31 6.705 2.466 14.783 1.00 70.24 H new ATOM 0 HH21 ARG A 31 7.338 5.932 14.684 1.00 10.21 H new ATOM 0 HH22 ARG A 31 7.211 4.499 15.709 1.00 10.21 H new ATOM 495 N CYS A 32 5.516 7.356 7.597 1.00 24.34 N ATOM 496 CA CYS A 32 5.572 8.795 7.825 1.00 75.33 C ATOM 497 C CYS A 32 4.926 9.160 9.158 1.00 35.22 C ATOM 498 O CYS A 32 3.826 8.704 9.473 1.00 51.03 O ATOM 499 CB CYS A 32 4.872 9.539 6.686 1.00 41.22 C ATOM 500 SG CYS A 32 5.608 9.249 5.045 1.00 5.00 S ATOM 0 H CYS A 32 4.619 7.019 7.247 1.00 24.34 H new ATOM 0 HA CYS A 32 6.620 9.093 7.856 1.00 75.33 H new ATOM 0 HB2 CYS A 32 3.824 9.239 6.661 1.00 41.22 H new ATOM 0 HB3 CYS A 32 4.893 10.608 6.898 1.00 41.22 H new