USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=7 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+ -134:sc= -3.04! (180deg=-6.44!) USER MOD Single : A 4 THR OG1 : rot -63:sc= 0.524 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -2.37! C(o=-2.4!,f=-5.9!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 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 100:sc= -0.473! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.337 2.566 -12.931 1.00 0.00 N ATOM 2 CA MET A 1 -4.611 1.170 -12.475 1.00 0.00 C ATOM 3 C MET A 1 -4.554 1.085 -10.945 1.00 0.00 C ATOM 4 O MET A 1 -5.488 0.629 -10.316 1.00 0.00 O ATOM 5 CB MET A 1 -3.509 0.308 -13.100 1.00 0.00 C ATOM 6 CG MET A 1 -4.142 -0.858 -13.863 1.00 0.00 C ATOM 7 SD MET A 1 -3.270 -1.097 -15.432 1.00 0.00 S ATOM 8 CE MET A 1 -4.503 -2.159 -16.225 1.00 0.00 C ATOM 0 H1 MET A 1 -5.036 2.840 -13.651 1.00 0.00 H new ATOM 0 H2 MET A 1 -4.402 3.215 -12.121 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.382 2.617 -13.339 1.00 0.00 H new ATOM 0 HA MET A 1 -5.604 0.836 -12.776 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.901 0.910 -13.775 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.844 -0.070 -12.323 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.092 -1.768 -13.265 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.197 -0.656 -14.048 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.161 -2.431 -17.224 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.642 -3.062 -15.631 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.450 -1.624 -16.299 1.00 0.00 H new ATOM 20 N PRO A 2 -3.453 1.527 -10.397 1.00 0.00 N ATOM 21 CA PRO A 2 -3.271 1.494 -8.926 1.00 0.00 C ATOM 22 C PRO A 2 -4.117 2.583 -8.258 1.00 0.00 C ATOM 23 O PRO A 2 -3.891 3.762 -8.448 1.00 0.00 O ATOM 24 CB PRO A 2 -1.783 1.772 -8.742 1.00 0.00 C ATOM 25 CG PRO A 2 -1.373 2.523 -9.968 1.00 0.00 C ATOM 26 CD PRO A 2 -2.287 2.091 -11.086 1.00 0.00 C ATOM 0 HA PRO A 2 -3.581 0.550 -8.477 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -1.600 2.358 -7.841 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.218 0.845 -8.640 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.449 3.598 -9.803 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.333 2.312 -10.218 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.567 2.932 -11.720 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.808 1.353 -11.729 1.00 0.00 H new ATOM 34 N GLY A 3 -5.088 2.196 -7.477 1.00 0.00 N ATOM 35 CA GLY A 3 -5.948 3.206 -6.799 1.00 0.00 C ATOM 36 C GLY A 3 -7.202 2.523 -6.249 1.00 0.00 C ATOM 37 O GLY A 3 -7.258 1.315 -6.135 1.00 0.00 O ATOM 0 H GLY A 3 -5.323 1.223 -7.279 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.397 3.684 -5.989 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -6.227 3.991 -7.501 1.00 0.00 H new ATOM 41 N THR A 4 -8.209 3.292 -5.921 1.00 0.00 N ATOM 42 CA THR A 4 -9.471 2.708 -5.388 1.00 0.00 C ATOM 43 C THR A 4 -9.164 1.510 -4.482 1.00 0.00 C ATOM 44 O THR A 4 -9.584 0.401 -4.741 1.00 0.00 O ATOM 45 CB THR A 4 -10.337 2.266 -6.564 1.00 0.00 C ATOM 46 OG1 THR A 4 -11.537 1.681 -6.079 1.00 0.00 O ATOM 47 CG2 THR A 4 -9.572 1.251 -7.417 1.00 0.00 C ATOM 0 H THR A 4 -8.208 4.309 -6.002 1.00 0.00 H new ATOM 0 HA THR A 4 -10.000 3.455 -4.796 1.00 0.00 H new ATOM 0 HB THR A 4 -10.583 3.133 -7.177 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.323 0.875 -5.565 1.00 0.00 H new ATOM 0 HG21 THR A 4 -10.194 0.938 -8.256 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.658 1.709 -7.794 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.319 0.382 -6.809 1.00 0.00 H new ATOM 55 N ILE A 5 -8.443 1.731 -3.416 1.00 0.00 N ATOM 56 CA ILE A 5 -8.115 0.616 -2.492 1.00 0.00 C ATOM 57 C ILE A 5 -8.153 1.124 -1.053 1.00 0.00 C ATOM 58 O ILE A 5 -7.139 1.444 -0.465 1.00 0.00 O ATOM 59 CB ILE A 5 -6.723 0.083 -2.794 1.00 0.00 C ATOM 60 CG1 ILE A 5 -6.747 -0.631 -4.143 1.00 0.00 C ATOM 61 CG2 ILE A 5 -6.324 -0.901 -1.698 1.00 0.00 C ATOM 62 CD1 ILE A 5 -5.506 -0.244 -4.943 1.00 0.00 C ATOM 0 H ILE A 5 -8.067 2.640 -3.147 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.844 -0.183 -2.625 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.004 0.901 -2.830 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.776 -1.711 -3.995 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.648 -0.361 -4.694 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.327 -1.290 -1.904 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.323 -0.392 -0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.037 -1.725 -1.672 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.521 -0.753 -5.907 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.497 0.834 -5.102 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.612 -0.537 -4.392 1.00 0.00 H new ATOM 74 N LYS A 6 -9.317 1.199 -0.489 1.00 0.00 N ATOM 75 CA LYS A 6 -9.441 1.687 0.912 1.00 0.00 C ATOM 76 C LYS A 6 -10.622 0.993 1.591 1.00 0.00 C ATOM 77 O LYS A 6 -11.498 1.631 2.141 1.00 0.00 O ATOM 78 CB LYS A 6 -9.675 3.198 0.907 1.00 0.00 C ATOM 79 CG LYS A 6 -9.354 3.766 2.289 1.00 0.00 C ATOM 80 CD LYS A 6 -7.847 3.673 2.538 1.00 0.00 C ATOM 81 CE LYS A 6 -7.573 2.665 3.658 1.00 0.00 C ATOM 82 NZ LYS A 6 -6.252 3.065 4.219 1.00 0.00 N ATOM 0 H LYS A 6 -10.197 0.943 -0.937 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.524 1.462 1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.047 3.672 0.152 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.710 3.416 0.644 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.681 4.804 2.353 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.896 3.213 3.057 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.336 3.366 1.626 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.452 4.652 2.811 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.352 2.699 4.419 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.547 1.645 3.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.994 2.420 4.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.529 3.017 3.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.309 4.038 4.583 1.00 0.00 H new ATOM 96 N GLU A 7 -10.653 -0.310 1.562 1.00 0.00 N ATOM 97 CA GLU A 7 -11.778 -1.042 2.212 1.00 0.00 C ATOM 98 C GLU A 7 -11.214 -2.129 3.123 1.00 0.00 C ATOM 99 O GLU A 7 -11.754 -3.211 3.229 1.00 0.00 O ATOM 100 CB GLU A 7 -12.668 -1.678 1.143 1.00 0.00 C ATOM 101 CG GLU A 7 -14.020 -2.040 1.759 1.00 0.00 C ATOM 102 CD GLU A 7 -15.118 -1.903 0.703 1.00 0.00 C ATOM 103 OE1 GLU A 7 -15.171 -2.745 -0.179 1.00 0.00 O ATOM 104 OE2 GLU A 7 -15.886 -0.959 0.794 1.00 0.00 O ATOM 0 H GLU A 7 -9.950 -0.900 1.117 1.00 0.00 H new ATOM 0 HA GLU A 7 -12.372 -0.344 2.802 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.808 -0.987 0.312 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.189 -2.570 0.739 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.995 -3.060 2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.232 -1.387 2.605 1.00 0.00 H new ATOM 111 N ASN A 8 -10.132 -1.840 3.785 1.00 0.00 N ATOM 112 CA ASN A 8 -9.521 -2.841 4.701 1.00 0.00 C ATOM 113 C ASN A 8 -8.741 -2.102 5.789 1.00 0.00 C ATOM 114 O ASN A 8 -7.539 -1.944 5.708 1.00 0.00 O ATOM 115 CB ASN A 8 -8.572 -3.746 3.911 1.00 0.00 C ATOM 116 CG ASN A 8 -8.487 -5.113 4.592 1.00 0.00 C ATOM 117 OD1 ASN A 8 -9.374 -5.494 5.330 1.00 0.00 O ATOM 118 ND2 ASN A 8 -7.451 -5.874 4.373 1.00 0.00 N ATOM 0 H ASN A 8 -9.641 -0.948 3.731 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.300 -3.453 5.156 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.928 -3.859 2.887 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.582 -3.293 3.856 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.386 -6.788 4.821 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.706 -5.555 3.754 1.00 0.00 H new ATOM 125 N ILE A 9 -9.420 -1.629 6.799 1.00 0.00 N ATOM 126 CA ILE A 9 -8.724 -0.882 7.882 1.00 0.00 C ATOM 127 C ILE A 9 -7.570 -1.699 8.444 1.00 0.00 C ATOM 128 O ILE A 9 -6.716 -1.168 9.127 1.00 0.00 O ATOM 129 CB ILE A 9 -9.693 -0.578 9.023 1.00 0.00 C ATOM 130 CG1 ILE A 9 -10.503 0.674 8.686 1.00 0.00 C ATOM 131 CG2 ILE A 9 -8.889 -0.345 10.309 1.00 0.00 C ATOM 132 CD1 ILE A 9 -11.805 0.267 7.994 1.00 0.00 C ATOM 0 H ILE A 9 -10.428 -1.729 6.920 1.00 0.00 H new ATOM 0 HA ILE A 9 -8.345 0.045 7.453 1.00 0.00 H new ATOM 0 HB ILE A 9 -10.376 -1.416 9.163 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -10.721 1.235 9.595 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.924 1.331 8.037 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -9.572 -0.127 11.130 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.312 -1.239 10.544 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -8.212 0.497 10.167 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.383 1.159 7.753 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -11.575 -0.275 7.077 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -12.385 -0.373 8.658 1.00 0.00 H new ATOM 144 N ILE A 10 -7.554 -2.972 8.210 1.00 0.00 N ATOM 145 CA ILE A 10 -6.460 -3.807 8.768 1.00 0.00 C ATOM 146 C ILE A 10 -5.137 -3.067 8.610 1.00 0.00 C ATOM 147 O ILE A 10 -5.054 -2.088 7.897 1.00 0.00 O ATOM 148 CB ILE A 10 -6.409 -5.137 8.025 1.00 0.00 C ATOM 149 CG1 ILE A 10 -7.828 -5.707 7.925 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.513 -6.110 8.790 1.00 0.00 C ATOM 151 CD1 ILE A 10 -8.535 -5.578 9.280 1.00 0.00 C ATOM 0 H ILE A 10 -8.249 -3.474 7.657 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.640 -3.999 9.826 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.004 -4.989 7.024 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.391 -5.174 7.158 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.789 -6.753 7.623 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.475 -7.062 8.261 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.507 -5.696 8.865 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.917 -6.267 9.790 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.544 -5.984 9.204 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.977 -6.131 10.036 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.588 -4.527 9.564 1.00 0.00 H new ATOM 163 N PHE A 11 -4.109 -3.513 9.266 1.00 0.00 N ATOM 164 CA PHE A 11 -2.793 -2.826 9.155 1.00 0.00 C ATOM 165 C PHE A 11 -2.270 -2.965 7.730 1.00 0.00 C ATOM 166 O PHE A 11 -1.170 -3.426 7.500 1.00 0.00 O ATOM 167 CB PHE A 11 -1.801 -3.458 10.131 1.00 0.00 C ATOM 168 CG PHE A 11 -1.401 -2.427 11.155 1.00 0.00 C ATOM 169 CD1 PHE A 11 -0.499 -1.413 10.811 1.00 0.00 C ATOM 170 CD2 PHE A 11 -1.939 -2.479 12.444 1.00 0.00 C ATOM 171 CE1 PHE A 11 -0.136 -0.451 11.759 1.00 0.00 C ATOM 172 CE2 PHE A 11 -1.578 -1.517 13.392 1.00 0.00 C ATOM 173 CZ PHE A 11 -0.675 -0.502 13.050 1.00 0.00 C ATOM 0 H PHE A 11 -4.121 -4.328 9.879 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.911 -1.770 9.397 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.252 -4.321 10.621 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.923 -3.818 9.596 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.084 -1.374 9.815 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.634 -3.263 12.708 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.560 0.331 11.495 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -1.995 -1.556 14.387 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.395 0.241 13.782 1.00 0.00 H new ATOM 183 N GLY A 12 -3.054 -2.567 6.773 1.00 0.00 N ATOM 184 CA GLY A 12 -2.614 -2.672 5.354 1.00 0.00 C ATOM 185 C GLY A 12 -1.751 -1.463 4.995 1.00 0.00 C ATOM 186 O GLY A 12 -1.224 -1.366 3.905 1.00 0.00 O ATOM 0 H GLY A 12 -3.984 -2.172 6.910 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.049 -3.592 5.205 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.482 -2.721 4.696 1.00 0.00 H new ATOM 190 N VAL A 13 -1.606 -0.536 5.902 1.00 0.00 N ATOM 191 CA VAL A 13 -0.785 0.664 5.612 1.00 0.00 C ATOM 192 C VAL A 13 0.603 0.509 6.226 1.00 0.00 C ATOM 193 O VAL A 13 1.230 1.467 6.631 1.00 0.00 O ATOM 194 CB VAL A 13 -1.459 1.888 6.209 1.00 0.00 C ATOM 195 CG1 VAL A 13 -1.509 1.748 7.731 1.00 0.00 C ATOM 196 CG2 VAL A 13 -0.646 3.118 5.841 1.00 0.00 C ATOM 0 H VAL A 13 -2.023 -0.562 6.832 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.690 0.779 4.532 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.474 1.982 5.823 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.992 2.625 8.161 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.075 0.855 7.996 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.495 1.664 8.122 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.118 4.006 6.263 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.364 3.019 6.240 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.600 3.213 4.756 1.00 0.00 H new ATOM 206 N SER A 14 1.087 -0.691 6.285 1.00 0.00 N ATOM 207 CA SER A 14 2.441 -0.924 6.860 1.00 0.00 C ATOM 208 C SER A 14 3.298 -1.631 5.814 1.00 0.00 C ATOM 209 O SER A 14 4.259 -2.305 6.129 1.00 0.00 O ATOM 210 CB SER A 14 2.324 -1.801 8.107 1.00 0.00 C ATOM 211 OG SER A 14 3.354 -1.456 9.023 1.00 0.00 O ATOM 0 H SER A 14 0.605 -1.529 5.959 1.00 0.00 H new ATOM 0 HA SER A 14 2.898 0.026 7.136 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.348 -1.664 8.572 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.402 -2.853 7.834 1.00 0.00 H new ATOM 0 HG SER A 14 3.280 -2.016 9.824 1.00 0.00 H new ATOM 217 N TYR A 15 2.945 -1.484 4.567 1.00 0.00 N ATOM 218 CA TYR A 15 3.704 -2.140 3.481 1.00 0.00 C ATOM 219 C TYR A 15 3.454 -1.376 2.189 1.00 0.00 C ATOM 220 O TYR A 15 3.581 -1.897 1.100 1.00 0.00 O ATOM 221 CB TYR A 15 3.221 -3.578 3.336 1.00 0.00 C ATOM 222 CG TYR A 15 2.958 -4.162 4.703 1.00 0.00 C ATOM 223 CD1 TYR A 15 4.002 -4.758 5.419 1.00 0.00 C ATOM 224 CD2 TYR A 15 1.671 -4.110 5.258 1.00 0.00 C ATOM 225 CE1 TYR A 15 3.765 -5.300 6.688 1.00 0.00 C ATOM 226 CE2 TYR A 15 1.435 -4.654 6.527 1.00 0.00 C ATOM 227 CZ TYR A 15 2.482 -5.250 7.241 1.00 0.00 C ATOM 228 OH TYR A 15 2.246 -5.784 8.492 1.00 0.00 O ATOM 0 H TYR A 15 2.149 -0.927 4.256 1.00 0.00 H new ATOM 0 HA TYR A 15 4.771 -2.142 3.706 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.312 -3.609 2.735 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.969 -4.173 2.813 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.993 -4.800 4.992 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.863 -3.651 4.708 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.573 -5.757 7.240 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.444 -4.614 6.955 1.00 0.00 H new ATOM 0 HH TYR A 15 1.302 -5.664 8.726 1.00 0.00 H new ATOM 238 N ASP A 16 3.111 -0.134 2.321 1.00 0.00 N ATOM 239 CA ASP A 16 2.853 0.718 1.131 1.00 0.00 C ATOM 240 C ASP A 16 3.252 2.142 1.480 1.00 0.00 C ATOM 241 O ASP A 16 2.772 3.105 0.916 1.00 0.00 O ATOM 242 CB ASP A 16 1.369 0.662 0.757 1.00 0.00 C ATOM 243 CG ASP A 16 1.209 0.897 -0.746 1.00 0.00 C ATOM 244 OD1 ASP A 16 1.523 1.988 -1.191 1.00 0.00 O ATOM 245 OD2 ASP A 16 0.775 -0.020 -1.426 1.00 0.00 O ATOM 0 H ASP A 16 2.996 0.338 3.218 1.00 0.00 H new ATOM 0 HA ASP A 16 3.431 0.363 0.278 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.951 -0.307 1.030 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.814 1.417 1.314 1.00 0.00 H new ATOM 250 N GLU A 17 4.147 2.262 2.409 1.00 0.00 N ATOM 251 CA GLU A 17 4.630 3.599 2.831 1.00 0.00 C ATOM 252 C GLU A 17 6.129 3.522 3.101 1.00 0.00 C ATOM 253 O GLU A 17 6.744 4.480 3.526 1.00 0.00 O ATOM 254 CB GLU A 17 3.890 4.046 4.093 1.00 0.00 C ATOM 255 CG GLU A 17 2.382 3.902 3.880 1.00 0.00 C ATOM 256 CD GLU A 17 1.635 4.565 5.038 1.00 0.00 C ATOM 257 OE1 GLU A 17 1.846 4.152 6.167 1.00 0.00 O ATOM 258 OE2 GLU A 17 0.865 5.474 4.778 1.00 0.00 O ATOM 0 H GLU A 17 4.573 1.478 2.903 1.00 0.00 H new ATOM 0 HA GLU A 17 4.439 4.325 2.041 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.206 3.444 4.945 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.138 5.082 4.325 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.092 4.363 2.936 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.113 2.848 3.816 1.00 0.00 H new ATOM 265 N TYR A 18 6.733 2.396 2.823 1.00 0.00 N ATOM 266 CA TYR A 18 8.199 2.272 3.027 1.00 0.00 C ATOM 267 C TYR A 18 8.908 3.093 1.946 1.00 0.00 C ATOM 268 O TYR A 18 10.121 3.141 1.884 1.00 0.00 O ATOM 269 CB TYR A 18 8.606 0.803 2.906 1.00 0.00 C ATOM 270 CG TYR A 18 10.108 0.674 3.007 1.00 0.00 C ATOM 271 CD1 TYR A 18 10.717 0.536 4.260 1.00 0.00 C ATOM 272 CD2 TYR A 18 10.891 0.685 1.846 1.00 0.00 C ATOM 273 CE1 TYR A 18 12.110 0.410 4.354 1.00 0.00 C ATOM 274 CE2 TYR A 18 12.284 0.557 1.940 1.00 0.00 C ATOM 275 CZ TYR A 18 12.892 0.420 3.193 1.00 0.00 C ATOM 276 OH TYR A 18 14.263 0.292 3.284 1.00 0.00 O ATOM 0 H TYR A 18 6.272 1.560 2.464 1.00 0.00 H new ATOM 0 HA TYR A 18 8.475 2.638 4.016 1.00 0.00 H new ATOM 0 HB2 TYR A 18 8.129 0.219 3.693 1.00 0.00 H new ATOM 0 HB3 TYR A 18 8.261 0.398 1.954 1.00 0.00 H new ATOM 0 HD1 TYR A 18 10.113 0.527 5.155 1.00 0.00 H new ATOM 0 HD2 TYR A 18 10.422 0.792 0.879 1.00 0.00 H new ATOM 0 HE1 TYR A 18 12.579 0.305 5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 18 12.888 0.564 1.045 1.00 0.00 H new ATOM 0 HH TYR A 18 14.654 0.318 2.386 1.00 0.00 H new ATOM 286 N ARG A 19 8.155 3.733 1.085 1.00 0.00 N ATOM 287 CA ARG A 19 8.770 4.536 0.011 1.00 0.00 C ATOM 288 C ARG A 19 9.608 3.612 -0.853 1.00 0.00 C ATOM 289 O ARG A 19 10.540 4.020 -1.516 1.00 0.00 O ATOM 290 CB ARG A 19 9.627 5.622 0.635 1.00 0.00 C ATOM 291 CG ARG A 19 10.312 6.426 -0.465 1.00 0.00 C ATOM 292 CD ARG A 19 10.558 7.853 0.029 1.00 0.00 C ATOM 293 NE ARG A 19 9.428 8.725 -0.403 1.00 0.00 N ATOM 294 CZ ARG A 19 9.164 9.830 0.245 1.00 0.00 C ATOM 295 NH1 ARG A 19 9.937 10.219 1.223 1.00 0.00 N ATOM 296 NH2 ARG A 19 8.127 10.547 -0.089 1.00 0.00 N ATOM 0 H ARG A 19 7.135 3.727 1.089 1.00 0.00 H new ATOM 0 HA ARG A 19 8.009 5.012 -0.608 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.010 6.278 1.249 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.373 5.177 1.293 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.256 5.956 -0.740 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.691 6.441 -1.361 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.646 7.864 1.115 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.498 8.232 -0.371 1.00 0.00 H new ATOM 0 HE ARG A 19 8.859 8.459 -1.207 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.750 9.661 1.484 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.728 11.081 1.726 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.524 10.246 -0.854 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.919 11.409 0.415 1.00 0.00 H new ATOM 310 N TYR A 20 9.254 2.360 -0.847 1.00 0.00 N ATOM 311 CA TYR A 20 10.007 1.363 -1.674 1.00 0.00 C ATOM 312 C TYR A 20 9.577 -0.077 -1.342 1.00 0.00 C ATOM 313 O TYR A 20 10.303 -1.014 -1.611 1.00 0.00 O ATOM 314 CB TYR A 20 11.508 1.504 -1.411 1.00 0.00 C ATOM 315 CG TYR A 20 12.252 1.521 -2.727 1.00 0.00 C ATOM 316 CD1 TYR A 20 12.187 2.648 -3.555 1.00 0.00 C ATOM 317 CD2 TYR A 20 13.005 0.408 -3.118 1.00 0.00 C ATOM 318 CE1 TYR A 20 12.875 2.660 -4.777 1.00 0.00 C ATOM 319 CE2 TYR A 20 13.693 0.420 -4.338 1.00 0.00 C ATOM 320 CZ TYR A 20 13.628 1.546 -5.166 1.00 0.00 C ATOM 321 OH TYR A 20 14.305 1.558 -6.369 1.00 0.00 O ATOM 0 H TYR A 20 8.477 1.978 -0.308 1.00 0.00 H new ATOM 0 HA TYR A 20 9.785 1.562 -2.723 1.00 0.00 H new ATOM 0 HB2 TYR A 20 11.706 2.422 -0.857 1.00 0.00 H new ATOM 0 HB3 TYR A 20 11.859 0.677 -0.794 1.00 0.00 H new ATOM 0 HD1 TYR A 20 11.607 3.508 -3.253 1.00 0.00 H new ATOM 0 HD2 TYR A 20 13.056 -0.461 -2.479 1.00 0.00 H new ATOM 0 HE1 TYR A 20 12.824 3.528 -5.417 1.00 0.00 H new ATOM 0 HE2 TYR A 20 14.273 -0.439 -4.639 1.00 0.00 H new ATOM 0 HH TYR A 20 14.779 0.708 -6.486 1.00 0.00 H new ATOM 331 N ARG A 21 8.416 -0.276 -0.775 1.00 0.00 N ATOM 332 CA ARG A 21 7.980 -1.665 -0.457 1.00 0.00 C ATOM 333 C ARG A 21 6.509 -1.833 -0.841 1.00 0.00 C ATOM 334 O ARG A 21 5.638 -1.886 0.003 1.00 0.00 O ATOM 335 CB ARG A 21 8.152 -1.934 1.039 1.00 0.00 C ATOM 336 CG ARG A 21 8.652 -3.364 1.246 1.00 0.00 C ATOM 337 CD ARG A 21 9.438 -3.443 2.555 1.00 0.00 C ATOM 338 NE ARG A 21 8.499 -3.709 3.679 1.00 0.00 N ATOM 339 CZ ARG A 21 8.612 -3.045 4.796 1.00 0.00 C ATOM 340 NH1 ARG A 21 9.773 -2.575 5.162 1.00 0.00 N ATOM 341 NH2 ARG A 21 7.563 -2.850 5.548 1.00 0.00 N ATOM 0 H ARG A 21 7.756 0.459 -0.520 1.00 0.00 H new ATOM 0 HA ARG A 21 8.589 -2.373 -1.019 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.860 -1.224 1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.203 -1.791 1.557 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.810 -4.055 1.273 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.284 -3.664 0.411 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.186 -4.234 2.496 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.974 -2.510 2.727 1.00 0.00 H new ATOM 0 HE ARG A 21 7.766 -4.411 3.576 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.593 -2.727 4.574 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.861 -2.056 6.036 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.655 -3.217 5.262 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.651 -2.331 6.422 1.00 0.00 H new ATOM 355 N SER A 22 6.232 -1.909 -2.115 1.00 0.00 N ATOM 356 CA SER A 22 4.825 -2.069 -2.571 1.00 0.00 C ATOM 357 C SER A 22 4.124 -0.711 -2.521 1.00 0.00 C ATOM 358 O SER A 22 2.973 -0.607 -2.147 1.00 0.00 O ATOM 359 CB SER A 22 4.099 -3.063 -1.666 1.00 0.00 C ATOM 360 OG SER A 22 5.047 -3.935 -1.063 1.00 0.00 O ATOM 0 H SER A 22 6.925 -1.867 -2.862 1.00 0.00 H new ATOM 0 HA SER A 22 4.812 -2.448 -3.593 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.539 -2.530 -0.898 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.377 -3.638 -2.245 1.00 0.00 H new ATOM 0 HG SER A 22 5.237 -3.631 -0.151 1.00 0.00 H new ATOM 366 N VAL A 23 4.813 0.326 -2.904 1.00 0.00 N ATOM 367 CA VAL A 23 4.198 1.683 -2.891 1.00 0.00 C ATOM 368 C VAL A 23 3.761 2.043 -4.311 1.00 0.00 C ATOM 369 O VAL A 23 2.627 2.406 -4.551 1.00 0.00 O ATOM 370 CB VAL A 23 5.223 2.704 -2.397 1.00 0.00 C ATOM 371 CG1 VAL A 23 4.499 3.949 -1.882 1.00 0.00 C ATOM 372 CG2 VAL A 23 6.048 2.088 -1.266 1.00 0.00 C ATOM 0 H VAL A 23 5.780 0.293 -3.227 1.00 0.00 H new ATOM 0 HA VAL A 23 3.335 1.691 -2.226 1.00 0.00 H new ATOM 0 HB VAL A 23 5.882 2.984 -3.219 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.231 4.676 -1.530 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.911 4.387 -2.688 1.00 0.00 H new ATOM 0 HG13 VAL A 23 3.839 3.672 -1.060 1.00 0.00 H new ATOM 0 HG21 VAL A 23 6.780 2.814 -0.912 1.00 0.00 H new ATOM 0 HG22 VAL A 23 5.388 1.808 -0.445 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.565 1.202 -1.634 1.00 0.00 H new ATOM 382 N ILE A 24 4.653 1.935 -5.256 1.00 0.00 N ATOM 383 CA ILE A 24 4.290 2.259 -6.662 1.00 0.00 C ATOM 384 C ILE A 24 4.109 0.959 -7.440 1.00 0.00 C ATOM 385 O ILE A 24 4.387 0.878 -8.620 1.00 0.00 O ATOM 386 CB ILE A 24 5.398 3.100 -7.300 1.00 0.00 C ATOM 387 CG1 ILE A 24 5.515 4.432 -6.557 1.00 0.00 C ATOM 388 CG2 ILE A 24 5.058 3.365 -8.768 1.00 0.00 C ATOM 389 CD1 ILE A 24 4.145 5.111 -6.503 1.00 0.00 C ATOM 0 H ILE A 24 5.618 1.636 -5.114 1.00 0.00 H new ATOM 0 HA ILE A 24 3.361 2.828 -6.682 1.00 0.00 H new ATOM 0 HB ILE A 24 6.344 2.562 -7.238 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.890 4.265 -5.547 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.233 5.079 -7.060 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.847 3.964 -9.222 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.972 2.417 -9.298 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.112 3.903 -8.831 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.230 6.060 -5.973 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.788 5.292 -7.517 1.00 0.00 H new ATOM 0 HD13 ILE A 24 3.439 4.465 -5.980 1.00 0.00 H new ATOM 401 N LYS A 25 3.640 -0.059 -6.777 1.00 0.00 N ATOM 402 CA LYS A 25 3.428 -1.369 -7.455 1.00 0.00 C ATOM 403 C LYS A 25 2.857 -2.370 -6.448 1.00 0.00 C ATOM 404 O LYS A 25 3.569 -2.911 -5.625 1.00 0.00 O ATOM 405 CB LYS A 25 4.764 -1.889 -7.992 1.00 0.00 C ATOM 406 CG LYS A 25 4.525 -2.662 -9.291 1.00 0.00 C ATOM 407 CD LYS A 25 3.809 -1.760 -10.298 1.00 0.00 C ATOM 408 CE LYS A 25 4.424 -1.955 -11.686 1.00 0.00 C ATOM 409 NZ LYS A 25 3.260 -2.137 -12.598 1.00 0.00 N ATOM 0 H LYS A 25 3.392 -0.041 -5.788 1.00 0.00 H new ATOM 0 HA LYS A 25 2.731 -1.244 -8.283 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.445 -1.057 -8.171 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.238 -2.535 -7.254 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.475 -3.003 -9.703 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.926 -3.551 -9.093 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.746 -1.998 -10.323 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.895 -0.717 -9.994 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.023 -1.092 -11.977 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.083 -2.823 -11.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.600 -2.277 -13.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.712 -2.969 -12.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.654 -1.292 -12.561 1.00 0.00 H new ATOM 423 N ALA A 26 1.577 -2.620 -6.503 1.00 0.00 N ATOM 424 CA ALA A 26 0.966 -3.583 -5.544 1.00 0.00 C ATOM 425 C ALA A 26 -0.554 -3.586 -5.722 1.00 0.00 C ATOM 426 O ALA A 26 -1.032 -4.340 -6.553 1.00 0.00 O ATOM 427 CB ALA A 26 1.310 -3.166 -4.113 1.00 0.00 C ATOM 428 OXT ALA A 26 -1.214 -2.835 -5.022 1.00 0.00 O ATOM 0 H ALA A 26 0.929 -2.200 -7.169 1.00 0.00 H new ATOM 0 HA ALA A 26 1.357 -4.582 -5.735 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.863 -3.870 -3.411 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.392 -3.164 -3.985 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.920 -2.166 -3.922 1.00 0.00 H new TER 434 ALA A 26