USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 218 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 150:sc=0.000231 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.0374) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 100:sc= -0.683 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= -0.003 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 22.031 2.277 -0.364 1.00 0.00 N ATOM 2 CA MET A 1 21.361 3.586 -0.119 1.00 0.00 C ATOM 3 C MET A 1 19.925 3.364 0.363 1.00 0.00 C ATOM 4 O MET A 1 19.212 2.534 -0.166 1.00 0.00 O ATOM 5 CB MET A 1 21.367 4.294 -1.475 1.00 0.00 C ATOM 6 CG MET A 1 22.424 5.399 -1.470 1.00 0.00 C ATOM 7 SD MET A 1 21.757 6.875 -2.276 1.00 0.00 S ATOM 8 CE MET A 1 23.059 8.021 -1.761 1.00 0.00 C ATOM 0 H1 MET A 1 22.738 2.385 -1.119 1.00 0.00 H new ATOM 0 H2 MET A 1 22.501 1.959 0.508 1.00 0.00 H new ATOM 0 H3 MET A 1 21.322 1.573 -0.652 1.00 0.00 H new ATOM 0 HA MET A 1 21.867 4.171 0.649 1.00 0.00 H new ATOM 0 HB2 MET A 1 21.578 3.578 -2.270 1.00 0.00 H new ATOM 0 HB3 MET A 1 20.384 4.718 -1.680 1.00 0.00 H new ATOM 0 HG2 MET A 1 22.717 5.632 -0.446 1.00 0.00 H new ATOM 0 HG3 MET A 1 23.321 5.062 -1.990 1.00 0.00 H new ATOM 0 HE1 MET A 1 22.846 9.015 -2.156 1.00 0.00 H new ATOM 0 HE2 MET A 1 23.097 8.063 -0.672 1.00 0.00 H new ATOM 0 HE3 MET A 1 24.019 7.677 -2.144 1.00 0.00 H new ATOM 20 N PRO A 2 19.549 4.122 1.357 1.00 0.00 N ATOM 21 CA PRO A 2 18.182 4.015 1.923 1.00 0.00 C ATOM 22 C PRO A 2 17.157 4.614 0.955 1.00 0.00 C ATOM 23 O PRO A 2 17.460 4.893 -0.188 1.00 0.00 O ATOM 24 CB PRO A 2 18.261 4.837 3.206 1.00 0.00 C ATOM 25 CG PRO A 2 19.376 5.806 2.976 1.00 0.00 C ATOM 26 CD PRO A 2 20.353 5.140 2.042 1.00 0.00 C ATOM 0 HA PRO A 2 17.870 2.986 2.100 1.00 0.00 H new ATOM 0 HB2 PRO A 2 17.322 5.355 3.402 1.00 0.00 H new ATOM 0 HB3 PRO A 2 18.461 4.203 4.070 1.00 0.00 H new ATOM 0 HG2 PRO A 2 18.999 6.732 2.543 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.860 6.068 3.917 1.00 0.00 H new ATOM 0 HD2 PRO A 2 20.780 5.853 1.337 1.00 0.00 H new ATOM 0 HD3 PRO A 2 21.185 4.693 2.586 1.00 0.00 H new ATOM 34 N GLY A 3 15.949 4.814 1.401 1.00 0.00 N ATOM 35 CA GLY A 3 14.911 5.393 0.503 1.00 0.00 C ATOM 36 C GLY A 3 14.031 4.271 -0.048 1.00 0.00 C ATOM 37 O GLY A 3 12.931 4.500 -0.512 1.00 0.00 O ATOM 0 H GLY A 3 15.635 4.602 2.348 1.00 0.00 H new ATOM 0 HA2 GLY A 3 14.302 6.112 1.050 1.00 0.00 H new ATOM 0 HA3 GLY A 3 15.384 5.934 -0.316 1.00 0.00 H new ATOM 41 N THR A 4 14.506 3.057 0.000 1.00 0.00 N ATOM 42 CA THR A 4 13.699 1.918 -0.519 1.00 0.00 C ATOM 43 C THR A 4 12.694 1.487 0.555 1.00 0.00 C ATOM 44 O THR A 4 11.546 1.203 0.274 1.00 0.00 O ATOM 45 CB THR A 4 14.651 0.760 -0.885 1.00 0.00 C ATOM 46 OG1 THR A 4 14.268 0.218 -2.141 1.00 0.00 O ATOM 47 CG2 THR A 4 14.618 -0.348 0.176 1.00 0.00 C ATOM 0 H THR A 4 15.420 2.805 0.377 1.00 0.00 H new ATOM 0 HA THR A 4 13.146 2.211 -1.411 1.00 0.00 H new ATOM 0 HB THR A 4 15.666 1.155 -0.935 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.872 -0.517 -2.378 1.00 0.00 H new ATOM 0 HG21 THR A 4 15.300 -1.148 -0.112 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.925 0.061 1.139 1.00 0.00 H new ATOM 0 HG23 THR A 4 13.606 -0.745 0.256 1.00 0.00 H new ATOM 55 N ILE A 5 13.129 1.435 1.781 1.00 0.00 N ATOM 56 CA ILE A 5 12.218 1.023 2.886 1.00 0.00 C ATOM 57 C ILE A 5 11.013 1.961 2.934 1.00 0.00 C ATOM 58 O ILE A 5 9.877 1.533 2.962 1.00 0.00 O ATOM 59 CB ILE A 5 12.968 1.097 4.216 1.00 0.00 C ATOM 60 CG1 ILE A 5 14.248 0.260 4.130 1.00 0.00 C ATOM 61 CG2 ILE A 5 12.077 0.555 5.334 1.00 0.00 C ATOM 62 CD1 ILE A 5 15.437 1.102 4.596 1.00 0.00 C ATOM 0 H ILE A 5 14.081 1.661 2.068 1.00 0.00 H new ATOM 0 HA ILE A 5 11.877 0.002 2.712 1.00 0.00 H new ATOM 0 HB ILE A 5 13.228 2.134 4.429 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.155 -0.632 4.749 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.407 -0.078 3.106 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.611 0.607 6.283 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.167 1.152 5.396 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.816 -0.482 5.121 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.349 0.508 4.536 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.533 1.981 3.958 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.277 1.418 5.627 1.00 0.00 H new ATOM 74 N LYS A 6 11.255 3.243 2.948 1.00 0.00 N ATOM 75 CA LYS A 6 10.125 4.213 3.000 1.00 0.00 C ATOM 76 C LYS A 6 9.120 3.886 1.897 1.00 0.00 C ATOM 77 O LYS A 6 7.953 4.211 1.989 1.00 0.00 O ATOM 78 CB LYS A 6 10.663 5.629 2.795 1.00 0.00 C ATOM 79 CG LYS A 6 11.602 5.987 3.946 1.00 0.00 C ATOM 80 CD LYS A 6 12.217 7.363 3.692 1.00 0.00 C ATOM 81 CE LYS A 6 12.975 7.821 4.939 1.00 0.00 C ATOM 82 NZ LYS A 6 14.280 7.105 4.880 1.00 0.00 N ATOM 0 H LYS A 6 12.185 3.660 2.926 1.00 0.00 H new ATOM 0 HA LYS A 6 9.632 4.146 3.970 1.00 0.00 H new ATOM 0 HB2 LYS A 6 11.193 5.694 1.845 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.838 6.340 2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.055 5.990 4.889 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.387 5.237 4.036 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.893 7.319 2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.436 8.082 3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.117 8.902 4.940 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.428 7.571 5.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 14.481 6.672 5.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 14.236 6.363 4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 15.035 7.779 4.642 1.00 0.00 H new ATOM 96 N GLU A 7 9.564 3.244 0.852 1.00 0.00 N ATOM 97 CA GLU A 7 8.635 2.897 -0.260 1.00 0.00 C ATOM 98 C GLU A 7 8.052 1.502 -0.028 1.00 0.00 C ATOM 99 O GLU A 7 6.860 1.294 -0.126 1.00 0.00 O ATOM 100 CB GLU A 7 9.399 2.913 -1.585 1.00 0.00 C ATOM 101 CG GLU A 7 10.141 4.244 -1.735 1.00 0.00 C ATOM 102 CD GLU A 7 9.628 4.977 -2.975 1.00 0.00 C ATOM 103 OE1 GLU A 7 9.938 4.538 -4.070 1.00 0.00 O ATOM 104 OE2 GLU A 7 8.933 5.967 -2.808 1.00 0.00 O ATOM 0 H GLU A 7 10.530 2.945 0.720 1.00 0.00 H new ATOM 0 HA GLU A 7 7.826 3.626 -0.295 1.00 0.00 H new ATOM 0 HB2 GLU A 7 10.107 2.085 -1.618 1.00 0.00 H new ATOM 0 HB3 GLU A 7 8.708 2.775 -2.416 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.990 4.859 -0.848 1.00 0.00 H new ATOM 0 HG3 GLU A 7 11.213 4.067 -1.822 1.00 0.00 H new ATOM 111 N ASN A 8 8.883 0.543 0.283 1.00 0.00 N ATOM 112 CA ASN A 8 8.374 -0.835 0.523 1.00 0.00 C ATOM 113 C ASN A 8 7.443 -0.827 1.736 1.00 0.00 C ATOM 114 O ASN A 8 6.739 -1.782 2.000 1.00 0.00 O ATOM 115 CB ASN A 8 9.553 -1.764 0.785 1.00 0.00 C ATOM 116 CG ASN A 8 9.178 -3.196 0.396 1.00 0.00 C ATOM 117 OD1 ASN A 8 8.585 -3.913 1.177 1.00 0.00 O ATOM 118 ND2 ASN A 8 9.503 -3.645 -0.786 1.00 0.00 N ATOM 0 H ASN A 8 9.892 0.656 0.381 1.00 0.00 H new ATOM 0 HA ASN A 8 7.823 -1.184 -0.350 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.421 -1.437 0.212 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.833 -1.724 1.838 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.259 -4.598 -1.054 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.001 -3.042 -1.441 1.00 0.00 H new ATOM 125 N ILE A 9 7.434 0.249 2.476 1.00 0.00 N ATOM 126 CA ILE A 9 6.550 0.334 3.673 1.00 0.00 C ATOM 127 C ILE A 9 5.309 1.155 3.333 1.00 0.00 C ATOM 128 O ILE A 9 4.343 1.176 4.070 1.00 0.00 O ATOM 129 CB ILE A 9 7.301 1.024 4.802 1.00 0.00 C ATOM 130 CG1 ILE A 9 8.448 0.128 5.262 1.00 0.00 C ATOM 131 CG2 ILE A 9 6.347 1.278 5.971 1.00 0.00 C ATOM 132 CD1 ILE A 9 9.027 0.688 6.554 1.00 0.00 C ATOM 0 H ILE A 9 8.004 1.077 2.301 1.00 0.00 H new ATOM 0 HA ILE A 9 6.256 -0.670 3.978 1.00 0.00 H new ATOM 0 HB ILE A 9 7.699 1.976 4.450 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.091 -0.890 5.420 1.00 0.00 H new ATOM 0 HG13 ILE A 9 9.220 0.080 4.494 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.886 1.772 6.779 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.527 1.914 5.639 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.948 0.328 6.328 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.847 0.054 6.890 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.397 1.698 6.379 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.251 0.714 7.319 1.00 0.00 H new ATOM 144 N ILE A 10 5.328 1.829 2.221 1.00 0.00 N ATOM 145 CA ILE A 10 4.151 2.651 1.827 1.00 0.00 C ATOM 146 C ILE A 10 3.468 1.967 0.649 1.00 0.00 C ATOM 147 O ILE A 10 2.277 1.722 0.651 1.00 0.00 O ATOM 148 CB ILE A 10 4.625 4.069 1.450 1.00 0.00 C ATOM 149 CG1 ILE A 10 3.539 5.080 1.824 1.00 0.00 C ATOM 150 CG2 ILE A 10 4.926 4.180 -0.051 1.00 0.00 C ATOM 151 CD1 ILE A 10 2.181 4.581 1.325 1.00 0.00 C ATOM 0 H ILE A 10 6.109 1.847 1.565 1.00 0.00 H new ATOM 0 HA ILE A 10 3.441 2.740 2.649 1.00 0.00 H new ATOM 0 HB ILE A 10 5.544 4.278 1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.513 5.218 2.905 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.765 6.051 1.384 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.257 5.192 -0.282 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.710 3.472 -0.318 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.024 3.955 -0.621 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.408 5.302 1.592 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.211 4.466 0.242 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.955 3.619 1.786 1.00 0.00 H new ATOM 163 N PHE A 11 4.233 1.641 -0.346 1.00 0.00 N ATOM 164 CA PHE A 11 3.683 0.952 -1.527 1.00 0.00 C ATOM 165 C PHE A 11 2.795 -0.204 -1.052 1.00 0.00 C ATOM 166 O PHE A 11 1.751 -0.472 -1.614 1.00 0.00 O ATOM 167 CB PHE A 11 4.881 0.450 -2.345 1.00 0.00 C ATOM 168 CG PHE A 11 4.656 -0.957 -2.840 1.00 0.00 C ATOM 169 CD1 PHE A 11 4.871 -2.039 -1.978 1.00 0.00 C ATOM 170 CD2 PHE A 11 4.238 -1.176 -4.153 1.00 0.00 C ATOM 171 CE1 PHE A 11 4.666 -3.346 -2.435 1.00 0.00 C ATOM 172 CE2 PHE A 11 4.032 -2.483 -4.613 1.00 0.00 C ATOM 173 CZ PHE A 11 4.247 -3.568 -3.753 1.00 0.00 C ATOM 0 H PHE A 11 5.235 1.828 -0.388 1.00 0.00 H new ATOM 0 HA PHE A 11 3.069 1.608 -2.145 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.049 1.114 -3.193 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.782 0.482 -1.732 1.00 0.00 H new ATOM 0 HD1 PHE A 11 5.194 -1.866 -0.962 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.073 -0.338 -4.814 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.831 -4.183 -1.772 1.00 0.00 H new ATOM 0 HE2 PHE A 11 3.708 -2.654 -5.629 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.090 -4.576 -4.107 1.00 0.00 H new ATOM 183 N GLY A 12 3.205 -0.884 -0.018 1.00 0.00 N ATOM 184 CA GLY A 12 2.388 -2.017 0.501 1.00 0.00 C ATOM 185 C GLY A 12 1.120 -1.465 1.152 1.00 0.00 C ATOM 186 O GLY A 12 0.051 -2.030 1.035 1.00 0.00 O ATOM 0 H GLY A 12 4.071 -0.704 0.491 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.128 -2.696 -0.311 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.962 -2.593 1.226 1.00 0.00 H new ATOM 190 N VAL A 13 1.229 -0.356 1.834 1.00 0.00 N ATOM 191 CA VAL A 13 0.031 0.238 2.488 1.00 0.00 C ATOM 192 C VAL A 13 -0.977 0.641 1.411 1.00 0.00 C ATOM 193 O VAL A 13 -2.157 0.369 1.517 1.00 0.00 O ATOM 194 CB VAL A 13 0.448 1.473 3.289 1.00 0.00 C ATOM 195 CG1 VAL A 13 -0.791 2.128 3.902 1.00 0.00 C ATOM 196 CG2 VAL A 13 1.410 1.056 4.405 1.00 0.00 C ATOM 0 H VAL A 13 2.097 0.163 1.965 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.422 -0.490 3.160 1.00 0.00 H new ATOM 0 HB VAL A 13 0.944 2.184 2.628 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.493 3.008 4.472 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.476 2.425 3.108 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.288 1.418 4.563 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.708 1.935 4.976 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.914 0.345 5.066 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.294 0.591 3.969 1.00 0.00 H new ATOM 206 N SER A 14 -0.521 1.282 0.370 1.00 0.00 N ATOM 207 CA SER A 14 -1.451 1.695 -0.718 1.00 0.00 C ATOM 208 C SER A 14 -2.216 0.469 -1.215 1.00 0.00 C ATOM 209 O SER A 14 -3.376 0.549 -1.568 1.00 0.00 O ATOM 210 CB SER A 14 -0.649 2.298 -1.873 1.00 0.00 C ATOM 211 OG SER A 14 -1.518 3.061 -2.699 1.00 0.00 O ATOM 0 H SER A 14 0.456 1.538 0.226 1.00 0.00 H new ATOM 0 HA SER A 14 -2.153 2.438 -0.339 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.151 2.929 -1.485 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.177 1.507 -2.455 1.00 0.00 H new ATOM 0 HG SER A 14 -1.007 3.450 -3.439 1.00 0.00 H new ATOM 217 N TYR A 15 -1.575 -0.667 -1.240 1.00 0.00 N ATOM 218 CA TYR A 15 -2.262 -1.902 -1.708 1.00 0.00 C ATOM 219 C TYR A 15 -3.278 -2.341 -0.656 1.00 0.00 C ATOM 220 O TYR A 15 -4.467 -2.378 -0.905 1.00 0.00 O ATOM 221 CB TYR A 15 -1.228 -3.009 -1.912 1.00 0.00 C ATOM 222 CG TYR A 15 -1.636 -3.878 -3.077 1.00 0.00 C ATOM 223 CD1 TYR A 15 -1.217 -3.554 -4.373 1.00 0.00 C ATOM 224 CD2 TYR A 15 -2.432 -5.007 -2.859 1.00 0.00 C ATOM 225 CE1 TYR A 15 -1.596 -4.362 -5.453 1.00 0.00 C ATOM 226 CE2 TYR A 15 -2.811 -5.816 -3.938 1.00 0.00 C ATOM 227 CZ TYR A 15 -2.393 -5.493 -5.235 1.00 0.00 C ATOM 228 OH TYR A 15 -2.765 -6.291 -6.299 1.00 0.00 O ATOM 0 H TYR A 15 -0.603 -0.793 -0.956 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.774 -1.705 -2.650 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.246 -2.573 -2.097 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.144 -3.612 -1.008 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.602 -2.682 -4.540 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.755 -5.255 -1.859 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.274 -4.113 -6.453 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.425 -6.688 -3.770 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.185 -7.080 -6.335 1.00 0.00 H new ATOM 238 N ASP A 16 -2.824 -2.663 0.524 1.00 0.00 N ATOM 239 CA ASP A 16 -3.773 -3.085 1.589 1.00 0.00 C ATOM 240 C ASP A 16 -4.950 -2.109 1.609 1.00 0.00 C ATOM 241 O ASP A 16 -6.048 -2.446 1.999 1.00 0.00 O ATOM 242 CB ASP A 16 -3.067 -3.065 2.947 1.00 0.00 C ATOM 243 CG ASP A 16 -1.938 -4.097 2.952 1.00 0.00 C ATOM 244 OD1 ASP A 16 -2.151 -5.183 2.436 1.00 0.00 O ATOM 245 OD2 ASP A 16 -0.879 -3.785 3.470 1.00 0.00 O ATOM 0 H ASP A 16 -1.841 -2.652 0.795 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.129 -4.096 1.390 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.666 -2.071 3.145 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.779 -3.286 3.742 1.00 0.00 H new ATOM 250 N GLU A 17 -4.722 -0.896 1.179 1.00 0.00 N ATOM 251 CA GLU A 17 -5.819 0.110 1.159 1.00 0.00 C ATOM 252 C GLU A 17 -6.463 0.125 -0.229 1.00 0.00 C ATOM 253 O GLU A 17 -7.594 0.538 -0.393 1.00 0.00 O ATOM 254 CB GLU A 17 -5.247 1.495 1.473 1.00 0.00 C ATOM 255 CG GLU A 17 -6.073 2.151 2.581 1.00 0.00 C ATOM 256 CD GLU A 17 -5.366 1.965 3.925 1.00 0.00 C ATOM 257 OE1 GLU A 17 -5.444 0.875 4.467 1.00 0.00 O ATOM 258 OE2 GLU A 17 -4.758 2.916 4.388 1.00 0.00 O ATOM 0 H GLU A 17 -3.820 -0.560 0.840 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.568 -0.149 1.907 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.206 1.408 1.784 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.261 2.117 0.578 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.204 3.213 2.371 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.068 1.708 2.618 1.00 0.00 H new ATOM 265 N TYR A 18 -5.754 -0.323 -1.232 1.00 0.00 N ATOM 266 CA TYR A 18 -6.335 -0.330 -2.604 1.00 0.00 C ATOM 267 C TYR A 18 -7.182 -1.590 -2.792 1.00 0.00 C ATOM 268 O TYR A 18 -8.331 -1.523 -3.183 1.00 0.00 O ATOM 269 CB TYR A 18 -5.208 -0.312 -3.638 1.00 0.00 C ATOM 270 CG TYR A 18 -5.796 -0.415 -5.026 1.00 0.00 C ATOM 271 CD1 TYR A 18 -6.682 0.567 -5.488 1.00 0.00 C ATOM 272 CD2 TYR A 18 -5.458 -1.495 -5.851 1.00 0.00 C ATOM 273 CE1 TYR A 18 -7.227 0.470 -6.775 1.00 0.00 C ATOM 274 CE2 TYR A 18 -6.004 -1.593 -7.137 1.00 0.00 C ATOM 275 CZ TYR A 18 -6.888 -0.611 -7.598 1.00 0.00 C ATOM 276 OH TYR A 18 -7.425 -0.707 -8.866 1.00 0.00 O ATOM 0 H TYR A 18 -4.802 -0.682 -1.160 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.961 0.552 -2.737 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.629 0.607 -3.544 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.523 -1.141 -3.459 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.945 1.399 -4.852 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.776 -2.253 -5.495 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -7.908 1.228 -7.132 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.743 -2.426 -7.773 1.00 0.00 H new ATOM 0 HH TYR A 18 -7.086 -1.515 -9.304 1.00 0.00 H new ATOM 286 N ARG A 19 -6.629 -2.741 -2.516 1.00 0.00 N ATOM 287 CA ARG A 19 -7.411 -3.999 -2.679 1.00 0.00 C ATOM 288 C ARG A 19 -8.631 -3.957 -1.756 1.00 0.00 C ATOM 289 O ARG A 19 -9.701 -4.418 -2.103 1.00 0.00 O ATOM 290 CB ARG A 19 -6.536 -5.202 -2.313 1.00 0.00 C ATOM 291 CG ARG A 19 -6.342 -6.089 -3.545 1.00 0.00 C ATOM 292 CD ARG A 19 -7.066 -7.420 -3.335 1.00 0.00 C ATOM 293 NE ARG A 19 -6.683 -8.372 -4.418 1.00 0.00 N ATOM 294 CZ ARG A 19 -5.424 -8.634 -4.642 1.00 0.00 C ATOM 295 NH1 ARG A 19 -4.699 -7.803 -5.338 1.00 0.00 N ATOM 296 NH2 ARG A 19 -4.892 -9.731 -4.174 1.00 0.00 N ATOM 0 H ARG A 19 -5.672 -2.864 -2.186 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.736 -4.093 -3.715 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.569 -4.862 -1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.003 -5.773 -1.511 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.730 -5.588 -4.432 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.280 -6.264 -3.717 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.807 -7.837 -2.362 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.145 -7.264 -3.338 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.405 -8.818 -4.984 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.116 -6.948 -5.707 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.715 -8.008 -5.513 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.460 -10.383 -3.633 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.908 -9.936 -4.349 1.00 0.00 H new ATOM 310 N TYR A 20 -8.479 -3.404 -0.584 1.00 0.00 N ATOM 311 CA TYR A 20 -9.629 -3.327 0.360 1.00 0.00 C ATOM 312 C TYR A 20 -10.767 -2.538 -0.292 1.00 0.00 C ATOM 313 O TYR A 20 -11.930 -2.809 -0.071 1.00 0.00 O ATOM 314 CB TYR A 20 -9.182 -2.624 1.646 1.00 0.00 C ATOM 315 CG TYR A 20 -10.392 -2.236 2.464 1.00 0.00 C ATOM 316 CD1 TYR A 20 -11.009 -0.997 2.257 1.00 0.00 C ATOM 317 CD2 TYR A 20 -10.897 -3.116 3.430 1.00 0.00 C ATOM 318 CE1 TYR A 20 -12.130 -0.637 3.014 1.00 0.00 C ATOM 319 CE2 TYR A 20 -12.018 -2.754 4.187 1.00 0.00 C ATOM 320 CZ TYR A 20 -12.635 -1.516 3.980 1.00 0.00 C ATOM 321 OH TYR A 20 -13.740 -1.160 4.725 1.00 0.00 O ATOM 0 H TYR A 20 -7.607 -3.002 -0.239 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.978 -4.332 0.600 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -8.536 -3.283 2.226 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -8.597 -1.737 1.402 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -10.620 -0.318 1.513 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -10.422 -4.073 3.591 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -12.606 0.319 2.853 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.407 -3.432 4.932 1.00 0.00 H new ATOM 0 HH TYR A 20 -13.961 -1.883 5.349 1.00 0.00 H new ATOM 331 N ARG A 21 -10.440 -1.561 -1.096 1.00 0.00 N ATOM 332 CA ARG A 21 -11.501 -0.756 -1.762 1.00 0.00 C ATOM 333 C ARG A 21 -12.236 -1.622 -2.786 1.00 0.00 C ATOM 334 O ARG A 21 -13.396 -1.407 -3.078 1.00 0.00 O ATOM 335 CB ARG A 21 -10.864 0.441 -2.471 1.00 0.00 C ATOM 336 CG ARG A 21 -11.645 1.711 -2.128 1.00 0.00 C ATOM 337 CD ARG A 21 -10.697 2.913 -2.129 1.00 0.00 C ATOM 338 NE ARG A 21 -11.367 4.072 -1.474 1.00 0.00 N ATOM 339 CZ ARG A 21 -12.439 4.591 -2.007 1.00 0.00 C ATOM 340 NH1 ARG A 21 -12.335 5.547 -2.888 1.00 0.00 N ATOM 341 NH2 ARG A 21 -13.618 4.151 -1.658 1.00 0.00 N ATOM 0 H ARG A 21 -9.483 -1.287 -1.319 1.00 0.00 H new ATOM 0 HA ARG A 21 -12.209 -0.401 -1.013 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.823 0.547 -2.165 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -10.864 0.281 -3.549 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.445 1.865 -2.853 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.116 1.607 -1.151 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.777 2.665 -1.601 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.419 3.170 -3.151 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.988 4.459 -0.610 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.414 5.890 -3.162 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.174 5.951 -3.303 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.700 3.403 -0.970 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.457 4.556 -2.074 1.00 0.00 H new ATOM 355 N SER A 22 -11.571 -2.602 -3.336 1.00 0.00 N ATOM 356 CA SER A 22 -12.232 -3.481 -4.340 1.00 0.00 C ATOM 357 C SER A 22 -13.021 -4.575 -3.618 1.00 0.00 C ATOM 358 O SER A 22 -13.881 -5.216 -4.189 1.00 0.00 O ATOM 359 CB SER A 22 -11.171 -4.125 -5.234 1.00 0.00 C ATOM 360 OG SER A 22 -11.691 -5.324 -5.791 1.00 0.00 O ATOM 0 H SER A 22 -10.598 -2.831 -3.133 1.00 0.00 H new ATOM 0 HA SER A 22 -12.910 -2.886 -4.952 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.882 -3.437 -6.028 1.00 0.00 H new ATOM 0 HB3 SER A 22 -10.273 -4.339 -4.655 1.00 0.00 H new ATOM 0 HG SER A 22 -11.014 -5.738 -6.366 1.00 0.00 H new ATOM 366 N VAL A 23 -12.734 -4.791 -2.364 1.00 0.00 N ATOM 367 CA VAL A 23 -13.466 -5.841 -1.601 1.00 0.00 C ATOM 368 C VAL A 23 -14.856 -5.319 -1.229 1.00 0.00 C ATOM 369 O VAL A 23 -15.819 -6.060 -1.188 1.00 0.00 O ATOM 370 CB VAL A 23 -12.689 -6.179 -0.329 1.00 0.00 C ATOM 371 CG1 VAL A 23 -13.421 -7.280 0.439 1.00 0.00 C ATOM 372 CG2 VAL A 23 -11.287 -6.666 -0.704 1.00 0.00 C ATOM 0 H VAL A 23 -12.024 -4.286 -1.834 1.00 0.00 H new ATOM 0 HA VAL A 23 -13.565 -6.737 -2.213 1.00 0.00 H new ATOM 0 HB VAL A 23 -12.611 -5.290 0.297 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -12.867 -7.521 1.346 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -14.420 -6.935 0.705 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -13.499 -8.170 -0.186 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.731 -6.908 0.202 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -11.366 -7.555 -1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -10.764 -5.882 -1.252 1.00 0.00 H new ATOM 382 N ILE A 24 -14.966 -4.047 -0.960 1.00 0.00 N ATOM 383 CA ILE A 24 -16.292 -3.474 -0.595 1.00 0.00 C ATOM 384 C ILE A 24 -16.840 -2.682 -1.782 1.00 0.00 C ATOM 385 O ILE A 24 -18.034 -2.497 -1.920 1.00 0.00 O ATOM 386 CB ILE A 24 -16.131 -2.544 0.609 1.00 0.00 C ATOM 387 CG1 ILE A 24 -15.762 -3.367 1.845 1.00 0.00 C ATOM 388 CG2 ILE A 24 -17.447 -1.807 0.865 1.00 0.00 C ATOM 389 CD1 ILE A 24 -14.335 -3.898 1.698 1.00 0.00 C ATOM 0 H ILE A 24 -14.195 -3.380 -0.977 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.983 -4.278 -0.341 1.00 0.00 H new ATOM 0 HB ILE A 24 -15.342 -1.821 0.404 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -15.842 -2.752 2.741 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -16.459 -4.196 1.964 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -17.332 -1.144 1.723 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -17.712 -1.220 -0.014 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -18.236 -2.531 1.069 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.072 -4.484 2.579 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -14.271 -4.528 0.811 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -13.644 -3.061 1.600 1.00 0.00 H new ATOM 401 N LYS A 25 -15.973 -2.221 -2.643 1.00 0.00 N ATOM 402 CA LYS A 25 -16.425 -1.445 -3.831 1.00 0.00 C ATOM 403 C LYS A 25 -17.551 -0.488 -3.429 1.00 0.00 C ATOM 404 O LYS A 25 -17.310 0.614 -2.978 1.00 0.00 O ATOM 405 CB LYS A 25 -16.923 -2.416 -4.899 1.00 0.00 C ATOM 406 CG LYS A 25 -17.517 -1.632 -6.070 1.00 0.00 C ATOM 407 CD LYS A 25 -16.384 -1.042 -6.909 1.00 0.00 C ATOM 408 CE LYS A 25 -16.939 -0.553 -8.248 1.00 0.00 C ATOM 409 NZ LYS A 25 -16.084 -1.205 -9.279 1.00 0.00 N ATOM 0 H LYS A 25 -14.964 -2.350 -2.573 1.00 0.00 H new ATOM 0 HA LYS A 25 -15.594 -0.861 -4.227 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -16.101 -3.042 -5.247 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -17.675 -3.083 -4.476 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -18.137 -2.286 -6.683 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -18.163 -0.836 -5.699 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -15.914 -0.216 -6.375 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -15.612 -1.793 -7.076 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -17.985 -0.833 -8.368 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -16.889 0.533 -8.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -16.403 -0.918 -10.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -15.095 -0.914 -9.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -16.157 -2.238 -9.187 1.00 0.00 H new ATOM 423 N ALA A 26 -18.781 -0.897 -3.590 1.00 0.00 N ATOM 424 CA ALA A 26 -19.916 -0.007 -3.216 1.00 0.00 C ATOM 425 C ALA A 26 -19.898 0.233 -1.705 1.00 0.00 C ATOM 426 O ALA A 26 -19.221 1.154 -1.279 1.00 0.00 O ATOM 427 CB ALA A 26 -21.237 -0.670 -3.612 1.00 0.00 C ATOM 428 OXT ALA A 26 -20.562 -0.509 -0.999 1.00 0.00 O ATOM 0 H ALA A 26 -19.048 -1.808 -3.964 1.00 0.00 H new ATOM 0 HA ALA A 26 -19.818 0.945 -3.737 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -22.067 -0.019 -3.338 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -21.250 -0.841 -4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -21.336 -1.623 -3.092 1.00 0.00 H new TER 434 ALA A 26