USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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+ -125:sc= 0.0729 (180deg=0) USER MOD Single : A 7 MET CE :methyl 168:sc=-0.000322 (180deg=-0.186) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 1.09 K(o=1.1,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.455 K(o=0.46,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.664 0.648 -6.576 1.00 0.00 N ATOM 2 CA GLY A 1 -10.248 1.081 -6.517 1.00 0.00 C ATOM 3 C GLY A 1 -9.626 0.863 -5.142 1.00 0.00 C ATOM 4 O GLY A 1 -10.223 0.232 -4.267 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.787 -0.033 -7.352 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.927 0.199 -5.676 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.273 1.475 -6.742 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.673 0.533 -7.263 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.184 2.137 -6.778 1.00 0.00 H new ATOM 10 N CYS A 2 -8.414 1.390 -4.932 1.00 0.00 N ATOM 11 CA CYS A 2 -7.654 1.261 -3.676 1.00 0.00 C ATOM 12 C CYS A 2 -8.402 1.881 -2.470 1.00 0.00 C ATOM 13 O CYS A 2 -8.734 3.074 -2.540 1.00 0.00 O ATOM 14 CB CYS A 2 -6.282 1.929 -3.872 1.00 0.00 C ATOM 15 SG CYS A 2 -5.149 1.827 -2.458 1.00 0.00 S ATOM 0 H CYS A 2 -7.921 1.930 -5.643 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.531 0.203 -3.445 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.797 1.475 -4.736 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.441 2.980 -4.112 1.00 0.00 H new ATOM 20 N PRO A 3 -8.660 1.132 -1.372 1.00 0.00 N ATOM 21 CA PRO A 3 -9.310 1.671 -0.177 1.00 0.00 C ATOM 22 C PRO A 3 -8.355 2.575 0.615 1.00 0.00 C ATOM 23 O PRO A 3 -7.136 2.506 0.456 1.00 0.00 O ATOM 24 CB PRO A 3 -9.756 0.448 0.631 1.00 0.00 C ATOM 25 CG PRO A 3 -8.695 -0.593 0.284 1.00 0.00 C ATOM 26 CD PRO A 3 -8.394 -0.292 -1.184 1.00 0.00 C ATOM 0 HA PRO A 3 -10.161 2.305 -0.426 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.782 0.658 1.700 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.755 0.118 0.346 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.808 -0.490 0.908 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.065 -1.609 0.421 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.358 -0.529 -1.425 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.021 -0.895 -1.841 1.00 0.00 H new ATOM 34 N ARG A 4 -8.911 3.421 1.490 1.00 0.00 N ATOM 35 CA ARG A 4 -8.184 4.491 2.199 1.00 0.00 C ATOM 36 C ARG A 4 -7.395 4.000 3.435 1.00 0.00 C ATOM 37 O ARG A 4 -7.263 4.705 4.439 1.00 0.00 O ATOM 38 CB ARG A 4 -9.174 5.636 2.508 1.00 0.00 C ATOM 39 CG ARG A 4 -8.550 7.045 2.452 1.00 0.00 C ATOM 40 CD ARG A 4 -8.009 7.466 1.072 1.00 0.00 C ATOM 41 NE ARG A 4 -9.034 7.354 0.013 1.00 0.00 N ATOM 42 CZ ARG A 4 -9.111 6.439 -0.950 1.00 0.00 C ATOM 43 NH1 ARG A 4 -8.175 5.535 -1.148 1.00 0.00 N ATOM 44 NH2 ARG A 4 -10.160 6.412 -1.742 1.00 0.00 N ATOM 0 H ARG A 4 -9.901 3.383 1.733 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.399 4.871 1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.000 5.588 1.798 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.597 5.478 3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.300 7.770 2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.735 7.094 3.175 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.652 8.495 1.122 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.153 6.843 0.814 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.769 8.061 0.021 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.349 5.517 -0.550 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.276 4.852 -1.899 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.911 7.091 -1.617 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.223 5.712 -2.481 1.00 0.00 H new ATOM 58 N ILE A 5 -6.883 2.769 3.376 1.00 0.00 N ATOM 59 CA ILE A 5 -6.095 2.108 4.432 1.00 0.00 C ATOM 60 C ILE A 5 -4.605 2.442 4.255 1.00 0.00 C ATOM 61 O ILE A 5 -4.032 2.167 3.197 1.00 0.00 O ATOM 62 CB ILE A 5 -6.335 0.576 4.390 1.00 0.00 C ATOM 63 CG1 ILE A 5 -7.830 0.178 4.455 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.547 -0.139 5.503 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.599 0.684 5.683 1.00 0.00 C ATOM 0 H ILE A 5 -7.009 2.175 2.557 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.413 2.474 5.408 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.968 0.249 3.417 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.326 0.551 3.559 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.899 -0.909 4.428 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.734 -1.212 5.450 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.481 0.050 5.374 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.867 0.237 6.475 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.635 0.349 5.627 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.138 0.290 6.589 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.571 1.773 5.706 1.00 0.00 H new ATOM 77 N LEU A 6 -3.965 2.999 5.290 1.00 0.00 N ATOM 78 CA LEU A 6 -2.507 3.170 5.333 1.00 0.00 C ATOM 79 C LEU A 6 -1.845 1.820 5.651 1.00 0.00 C ATOM 80 O LEU A 6 -2.243 1.136 6.600 1.00 0.00 O ATOM 81 CB LEU A 6 -2.145 4.262 6.361 1.00 0.00 C ATOM 82 CG LEU A 6 -0.647 4.636 6.398 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.171 5.259 5.074 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.394 5.625 7.543 1.00 0.00 C ATOM 0 H LEU A 6 -4.443 3.344 6.122 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.131 3.499 4.364 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.725 5.158 6.140 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.447 3.924 7.352 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.083 3.717 6.555 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.888 5.505 5.148 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.322 4.548 4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.741 6.166 4.873 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.663 5.889 7.569 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.989 6.525 7.385 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.677 5.165 8.490 1.00 0.00 H new ATOM 96 N MET A 7 -0.837 1.436 4.864 1.00 0.00 N ATOM 97 CA MET A 7 -0.225 0.100 4.898 1.00 0.00 C ATOM 98 C MET A 7 1.208 0.165 4.364 1.00 0.00 C ATOM 99 O MET A 7 1.433 0.766 3.314 1.00 0.00 O ATOM 100 CB MET A 7 -1.097 -0.852 4.053 1.00 0.00 C ATOM 101 CG MET A 7 -0.662 -2.321 4.117 1.00 0.00 C ATOM 102 SD MET A 7 -0.829 -3.121 5.737 1.00 0.00 S ATOM 103 CE MET A 7 -2.637 -3.167 5.869 1.00 0.00 C ATOM 0 H MET A 7 -0.414 2.054 4.172 1.00 0.00 H new ATOM 0 HA MET A 7 -0.175 -0.272 5.921 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.131 -0.775 4.389 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.075 -0.522 3.014 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.247 -2.886 3.391 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.381 -2.386 3.806 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.925 -3.813 6.699 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.015 -2.160 6.045 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.060 -3.556 4.943 1.00 0.00 H new ATOM 113 N ARG A 8 2.172 -0.440 5.069 1.00 0.00 N ATOM 114 CA ARG A 8 3.574 -0.533 4.628 1.00 0.00 C ATOM 115 C ARG A 8 3.769 -1.677 3.625 1.00 0.00 C ATOM 116 O ARG A 8 3.061 -2.688 3.676 1.00 0.00 O ATOM 117 CB ARG A 8 4.511 -0.712 5.835 1.00 0.00 C ATOM 118 CG ARG A 8 4.606 0.574 6.669 1.00 0.00 C ATOM 119 CD ARG A 8 5.551 0.397 7.864 1.00 0.00 C ATOM 120 NE ARG A 8 5.715 1.656 8.615 1.00 0.00 N ATOM 121 CZ ARG A 8 4.899 2.153 9.540 1.00 0.00 C ATOM 122 NH1 ARG A 8 3.783 1.549 9.892 1.00 0.00 N ATOM 123 NH2 ARG A 8 5.204 3.289 10.133 1.00 0.00 N ATOM 0 H ARG A 8 2.001 -0.884 5.971 1.00 0.00 H new ATOM 0 HA ARG A 8 3.826 0.401 4.125 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.148 -1.527 6.461 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.504 -0.996 5.487 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.960 1.391 6.041 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.614 0.852 7.025 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.160 -0.375 8.527 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.524 0.053 7.512 1.00 0.00 H new ATOM 0 HE ARG A 8 6.547 2.206 8.401 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.519 0.668 9.451 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.183 1.962 10.606 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.061 3.781 9.882 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.583 3.676 10.843 1.00 0.00 H new ATOM 137 N CYS A 9 4.746 -1.538 2.726 1.00 0.00 N ATOM 138 CA CYS A 9 4.974 -2.469 1.612 1.00 0.00 C ATOM 139 C CYS A 9 6.414 -2.470 1.074 1.00 0.00 C ATOM 140 O CYS A 9 7.167 -1.504 1.224 1.00 0.00 O ATOM 141 CB CYS A 9 3.987 -2.125 0.486 1.00 0.00 C ATOM 142 SG CYS A 9 4.183 -0.464 -0.216 1.00 0.00 S ATOM 0 H CYS A 9 5.412 -0.766 2.749 1.00 0.00 H new ATOM 0 HA CYS A 9 4.810 -3.477 1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.100 -2.858 -0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.971 -2.225 0.869 1.00 0.00 H new ATOM 147 N LYS A 10 6.772 -3.573 0.412 1.00 0.00 N ATOM 148 CA LYS A 10 7.994 -3.746 -0.390 1.00 0.00 C ATOM 149 C LYS A 10 7.667 -4.065 -1.868 1.00 0.00 C ATOM 150 O LYS A 10 8.499 -3.833 -2.749 1.00 0.00 O ATOM 151 CB LYS A 10 8.853 -4.857 0.241 1.00 0.00 C ATOM 152 CG LYS A 10 9.415 -4.456 1.615 1.00 0.00 C ATOM 153 CD LYS A 10 10.311 -5.563 2.184 1.00 0.00 C ATOM 154 CE LYS A 10 10.862 -5.141 3.552 1.00 0.00 C ATOM 155 NZ LYS A 10 11.743 -6.186 4.138 1.00 0.00 N ATOM 0 H LYS A 10 6.192 -4.412 0.419 1.00 0.00 H new ATOM 0 HA LYS A 10 8.553 -2.810 -0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.253 -5.761 0.347 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.678 -5.099 -0.429 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.986 -3.532 1.523 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.594 -4.257 2.304 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.743 -6.488 2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.134 -5.765 1.498 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.421 -4.211 3.448 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.034 -4.941 4.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.096 -5.864 5.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.203 -7.066 4.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.547 -6.359 3.502 1.00 0.00 H new ATOM 169 N GLN A 11 6.448 -4.538 -2.151 1.00 0.00 N ATOM 170 CA GLN A 11 5.869 -4.706 -3.487 1.00 0.00 C ATOM 171 C GLN A 11 4.339 -4.532 -3.438 1.00 0.00 C ATOM 172 O GLN A 11 3.736 -4.530 -2.366 1.00 0.00 O ATOM 173 CB GLN A 11 6.272 -6.067 -4.093 1.00 0.00 C ATOM 174 CG GLN A 11 5.839 -7.312 -3.289 1.00 0.00 C ATOM 175 CD GLN A 11 6.969 -7.895 -2.435 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.879 -8.552 -2.929 1.00 0.00 O ATOM 177 NE2 GLN A 11 6.969 -7.696 -1.134 1.00 0.00 N ATOM 0 H GLN A 11 5.805 -4.829 -1.414 1.00 0.00 H new ATOM 0 HA GLN A 11 6.269 -3.930 -4.140 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.847 -6.138 -5.094 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.356 -6.088 -4.204 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.002 -7.048 -2.643 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.480 -8.076 -3.978 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.222 -7.153 -0.701 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.716 -8.085 -0.559 1.00 0.00 H new ATOM 186 N ASP A 12 3.696 -4.409 -4.602 1.00 0.00 N ATOM 187 CA ASP A 12 2.239 -4.204 -4.732 1.00 0.00 C ATOM 188 C ASP A 12 1.420 -5.369 -4.139 1.00 0.00 C ATOM 189 O ASP A 12 0.281 -5.184 -3.710 1.00 0.00 O ATOM 190 CB ASP A 12 1.883 -4.051 -6.221 1.00 0.00 C ATOM 191 CG ASP A 12 2.802 -3.082 -6.983 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.767 -1.861 -6.705 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.570 -3.553 -7.856 1.00 0.00 O ATOM 0 H ASP A 12 4.176 -4.449 -5.501 1.00 0.00 H new ATOM 0 HA ASP A 12 1.985 -3.304 -4.171 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.928 -5.030 -6.698 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.854 -3.702 -6.305 1.00 0.00 H new ATOM 198 N SER A 13 2.009 -6.565 -4.084 1.00 0.00 N ATOM 199 CA SER A 13 1.426 -7.773 -3.479 1.00 0.00 C ATOM 200 C SER A 13 1.229 -7.668 -1.951 1.00 0.00 C ATOM 201 O SER A 13 0.482 -8.464 -1.375 1.00 0.00 O ATOM 202 CB SER A 13 2.316 -8.992 -3.783 1.00 0.00 C ATOM 203 OG SER A 13 2.603 -9.115 -5.172 1.00 0.00 O ATOM 0 H SER A 13 2.938 -6.729 -4.472 1.00 0.00 H new ATOM 0 HA SER A 13 0.437 -7.887 -3.924 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.250 -8.906 -3.227 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.820 -9.898 -3.435 1.00 0.00 H new ATOM 0 HG SER A 13 3.171 -9.900 -5.320 1.00 0.00 H new ATOM 209 N ASP A 14 1.870 -6.699 -1.281 1.00 0.00 N ATOM 210 CA ASP A 14 1.648 -6.401 0.143 1.00 0.00 C ATOM 211 C ASP A 14 0.408 -5.511 0.373 1.00 0.00 C ATOM 212 O ASP A 14 -0.099 -5.428 1.495 1.00 0.00 O ATOM 213 CB ASP A 14 2.877 -5.686 0.727 1.00 0.00 C ATOM 214 CG ASP A 14 4.186 -6.472 0.586 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.252 -7.642 1.032 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.169 -5.892 0.065 1.00 0.00 O ATOM 0 H ASP A 14 2.565 -6.093 -1.717 1.00 0.00 H new ATOM 0 HA ASP A 14 1.481 -7.356 0.642 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.991 -4.721 0.234 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.699 -5.485 1.783 1.00 0.00 H new ATOM 221 N CYS A 15 -0.070 -4.831 -0.676 1.00 0.00 N ATOM 222 CA CYS A 15 -1.128 -3.822 -0.611 1.00 0.00 C ATOM 223 C CYS A 15 -2.547 -4.395 -0.786 1.00 0.00 C ATOM 224 O CYS A 15 -2.740 -5.546 -1.197 1.00 0.00 O ATOM 225 CB CYS A 15 -0.814 -2.728 -1.646 1.00 0.00 C ATOM 226 SG CYS A 15 0.741 -1.849 -1.353 1.00 0.00 S ATOM 0 H CYS A 15 0.282 -4.974 -1.623 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.135 -3.398 0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.781 -3.181 -2.637 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.630 -2.006 -1.653 1.00 0.00 H new ATOM 231 N LEU A 16 -3.553 -3.567 -0.470 1.00 0.00 N ATOM 232 CA LEU A 16 -4.975 -3.883 -0.646 1.00 0.00 C ATOM 233 C LEU A 16 -5.350 -3.914 -2.145 1.00 0.00 C ATOM 234 O LEU A 16 -4.564 -3.519 -3.011 1.00 0.00 O ATOM 235 CB LEU A 16 -5.849 -2.884 0.156 1.00 0.00 C ATOM 236 CG LEU A 16 -5.712 -2.835 1.698 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.844 -4.225 2.335 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.427 -2.152 2.195 1.00 0.00 C ATOM 0 H LEU A 16 -3.396 -2.639 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.169 -4.880 -0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.639 -1.884 -0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.892 -3.101 -0.075 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.546 -2.213 2.023 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.741 -4.141 3.417 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.821 -4.644 2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.063 -4.879 1.946 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.409 -2.160 3.285 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.559 -2.689 1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.401 -1.122 1.839 1.00 0.00 H new ATOM 250 N ALA A 17 -6.558 -4.380 -2.468 1.00 0.00 N ATOM 251 CA ALA A 17 -7.026 -4.513 -3.852 1.00 0.00 C ATOM 252 C ALA A 17 -7.046 -3.174 -4.609 1.00 0.00 C ATOM 253 O ALA A 17 -7.509 -2.158 -4.086 1.00 0.00 O ATOM 254 CB ALA A 17 -8.421 -5.128 -3.842 1.00 0.00 C ATOM 0 H ALA A 17 -7.244 -4.678 -1.774 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.323 -5.157 -4.381 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.780 -5.232 -4.866 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.383 -6.109 -3.369 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.099 -4.483 -3.284 1.00 0.00 H new ATOM 260 N GLY A 18 -6.542 -3.176 -5.848 1.00 0.00 N ATOM 261 CA GLY A 18 -6.448 -1.994 -6.717 1.00 0.00 C ATOM 262 C GLY A 18 -5.313 -1.030 -6.350 1.00 0.00 C ATOM 263 O GLY A 18 -5.041 -0.098 -7.109 1.00 0.00 O ATOM 0 H GLY A 18 -6.178 -4.022 -6.287 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.310 -2.324 -7.746 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.394 -1.454 -6.680 1.00 0.00 H new ATOM 267 N CYS A 19 -4.648 -1.232 -5.207 1.00 0.00 N ATOM 268 CA CYS A 19 -3.521 -0.395 -4.761 1.00 0.00 C ATOM 269 C CYS A 19 -2.180 -0.736 -5.436 1.00 0.00 C ATOM 270 O CYS A 19 -1.991 -1.836 -5.963 1.00 0.00 O ATOM 271 CB CYS A 19 -3.338 -0.530 -3.244 1.00 0.00 C ATOM 272 SG CYS A 19 -4.783 -0.161 -2.217 1.00 0.00 S ATOM 0 H CYS A 19 -4.876 -1.986 -4.559 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.782 0.623 -5.048 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.019 -1.550 -3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.526 0.130 -2.939 1.00 0.00 H new ATOM 277 N VAL A 20 -1.229 0.197 -5.350 1.00 0.00 N ATOM 278 CA VAL A 20 0.192 0.026 -5.696 1.00 0.00 C ATOM 279 C VAL A 20 1.073 0.360 -4.492 1.00 0.00 C ATOM 280 O VAL A 20 0.688 1.156 -3.636 1.00 0.00 O ATOM 281 CB VAL A 20 0.640 0.894 -6.897 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.033 0.406 -8.191 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.382 2.402 -6.725 1.00 0.00 C ATOM 0 H VAL A 20 -1.435 1.140 -5.021 1.00 0.00 H new ATOM 0 HA VAL A 20 0.308 -1.019 -5.984 1.00 0.00 H new ATOM 0 HB VAL A 20 1.722 0.771 -6.953 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.292 1.026 -9.026 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.247 -0.631 -8.378 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.116 0.476 -8.087 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.726 2.934 -7.612 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.686 2.575 -6.589 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.923 2.766 -5.851 1.00 0.00 H new ATOM 293 N CYS A 21 2.273 -0.218 -4.438 1.00 0.00 N ATOM 294 CA CYS A 21 3.309 0.157 -3.476 1.00 0.00 C ATOM 295 C CYS A 21 4.132 1.338 -4.017 1.00 0.00 C ATOM 296 O CYS A 21 4.980 1.175 -4.902 1.00 0.00 O ATOM 297 CB CYS A 21 4.184 -1.062 -3.162 1.00 0.00 C ATOM 298 SG CYS A 21 5.379 -0.760 -1.835 1.00 0.00 S ATOM 0 H CYS A 21 2.556 -0.968 -5.068 1.00 0.00 H new ATOM 0 HA CYS A 21 2.849 0.485 -2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.544 -1.898 -2.882 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.720 -1.359 -4.064 1.00 0.00 H new ATOM 303 N GLY A 22 3.856 2.543 -3.506 1.00 0.00 N ATOM 304 CA GLY A 22 4.509 3.793 -3.923 1.00 0.00 C ATOM 305 C GLY A 22 5.967 3.938 -3.438 1.00 0.00 C ATOM 306 O GLY A 22 6.400 3.174 -2.565 1.00 0.00 O ATOM 0 H GLY A 22 3.158 2.681 -2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.492 3.853 -5.011 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.928 4.636 -3.548 1.00 0.00 H new ATOM 310 N PRO A 23 6.729 4.920 -3.973 1.00 0.00 N ATOM 311 CA PRO A 23 8.147 5.143 -3.651 1.00 0.00 C ATOM 312 C PRO A 23 8.442 5.401 -2.165 1.00 0.00 C ATOM 313 O PRO A 23 9.539 5.099 -1.698 1.00 0.00 O ATOM 314 CB PRO A 23 8.575 6.355 -4.486 1.00 0.00 C ATOM 315 CG PRO A 23 7.612 6.340 -5.668 1.00 0.00 C ATOM 316 CD PRO A 23 6.320 5.833 -5.036 1.00 0.00 C ATOM 0 HA PRO A 23 8.702 4.233 -3.880 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.495 7.281 -3.917 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.611 6.270 -4.813 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.489 7.332 -6.103 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.959 5.683 -6.465 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.730 6.658 -4.637 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.699 5.323 -5.772 1.00 0.00 H new ATOM 324 N ASN A 24 7.471 5.937 -1.416 1.00 0.00 N ATOM 325 CA ASN A 24 7.568 6.181 0.030 1.00 0.00 C ATOM 326 C ASN A 24 7.565 4.904 0.905 1.00 0.00 C ATOM 327 O ASN A 24 7.778 4.995 2.117 1.00 0.00 O ATOM 328 CB ASN A 24 6.442 7.144 0.455 1.00 0.00 C ATOM 329 CG ASN A 24 5.017 6.619 0.266 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.777 5.536 -0.253 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.024 7.381 0.686 1.00 0.00 N ATOM 0 H ASN A 24 6.573 6.221 -1.808 1.00 0.00 H new ATOM 0 HA ASN A 24 8.546 6.629 0.205 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.581 7.396 1.506 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.547 8.070 -0.111 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.059 7.067 0.578 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.221 8.283 1.119 1.00 0.00 H new ATOM 338 N GLY A 25 7.308 3.724 0.322 1.00 0.00 N ATOM 339 CA GLY A 25 7.215 2.442 1.036 1.00 0.00 C ATOM 340 C GLY A 25 5.839 2.171 1.656 1.00 0.00 C ATOM 341 O GLY A 25 5.710 1.230 2.441 1.00 0.00 O ATOM 0 H GLY A 25 7.155 3.632 -0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.456 1.635 0.344 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.968 2.422 1.824 1.00 0.00 H new ATOM 345 N PHE A 26 4.823 2.976 1.316 1.00 0.00 N ATOM 346 CA PHE A 26 3.423 2.758 1.686 1.00 0.00 C ATOM 347 C PHE A 26 2.529 2.526 0.456 1.00 0.00 C ATOM 348 O PHE A 26 2.829 2.940 -0.667 1.00 0.00 O ATOM 349 CB PHE A 26 2.890 3.941 2.510 1.00 0.00 C ATOM 350 CG PHE A 26 3.520 4.117 3.879 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.696 4.874 4.030 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.901 3.558 5.015 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.249 5.075 5.308 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.442 3.775 6.295 1.00 0.00 C ATOM 355 CZ PHE A 26 4.618 4.531 6.440 1.00 0.00 C ATOM 0 H PHE A 26 4.959 3.820 0.760 1.00 0.00 H new ATOM 0 HA PHE A 26 3.390 1.854 2.294 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.041 4.857 1.939 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.814 3.818 2.637 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.176 5.302 3.162 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.008 2.961 4.902 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.158 5.647 5.419 1.00 0.00 H new ATOM 0 HE2 PHE A 26 2.954 3.361 7.165 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.037 4.694 7.422 1.00 0.00 H new ATOM 365 N CYS A 27 1.394 1.872 0.687 1.00 0.00 N ATOM 366 CA CYS A 27 0.365 1.595 -0.317 1.00 0.00 C ATOM 367 C CYS A 27 -0.499 2.824 -0.652 1.00 0.00 C ATOM 368 O CYS A 27 -0.790 3.655 0.217 1.00 0.00 O ATOM 369 CB CYS A 27 -0.507 0.446 0.192 1.00 0.00 C ATOM 370 SG CYS A 27 0.425 -1.077 0.505 1.00 0.00 S ATOM 0 H CYS A 27 1.155 1.507 1.609 1.00 0.00 H new ATOM 0 HA CYS A 27 0.863 1.320 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.003 0.756 1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.289 0.241 -0.539 1.00 0.00 H new ATOM 375 N GLY A 28 -0.951 2.907 -1.907 1.00 0.00 N ATOM 376 CA GLY A 28 -1.879 3.924 -2.427 1.00 0.00 C ATOM 377 C GLY A 28 -2.222 3.725 -3.904 1.00 0.00 C ATOM 378 O GLY A 28 -2.546 4.735 -4.568 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.159 2.570 -4.382 1.00 0.00 O ATOM 0 H GLY A 28 -0.669 2.238 -2.623 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.798 3.902 -1.841 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.438 4.912 -2.293 1.00 0.00 H new TER 383 GLY A 28