USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=-0.00171 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -110:sc=-0.00108 (180deg=-0.184) USER MOD Single : A 6 SER OG : rot -160:sc= -0.843 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -69:sc= 0.342 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot -24:sc= 0.141 USER MOD Single : A 23 SER OG : rot 89:sc= 0.128 USER MOD Single : A 24 GLN : amide:sc= -0.23 K(o=-0.23,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.467 -2.646 -9.742 1.00 0.00 N ATOM 2 CA GLY A 1 13.304 -1.738 -10.143 1.00 0.00 C ATOM 3 C GLY A 1 13.580 -0.331 -10.550 1.00 0.00 C ATOM 4 O GLY A 1 12.896 0.228 -11.385 1.00 0.00 O ATOM 0 H1 GLY A 1 14.102 -3.586 -9.489 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.129 -2.735 -10.539 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.962 -2.235 -8.925 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.782 -2.221 -10.969 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.610 -1.705 -9.303 1.00 0.00 H new ATOM 10 N SER A 2 14.581 0.279 -9.975 1.00 0.00 N ATOM 11 CA SER A 2 14.904 1.687 -10.341 1.00 0.00 C ATOM 12 C SER A 2 13.689 2.577 -10.073 1.00 0.00 C ATOM 13 O SER A 2 12.914 2.332 -9.170 1.00 0.00 O ATOM 14 CB SER A 2 15.271 1.757 -11.825 1.00 0.00 C ATOM 15 OG SER A 2 15.981 0.581 -12.188 1.00 0.00 O ATOM 0 H SER A 2 15.188 -0.137 -9.269 1.00 0.00 H new ATOM 0 HA SER A 2 15.746 2.033 -9.742 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.370 1.853 -12.430 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.881 2.639 -12.020 1.00 0.00 H new ATOM 0 HG SER A 2 16.216 0.621 -13.138 1.00 0.00 H new ATOM 21 N GLU A 3 13.514 3.610 -10.852 1.00 0.00 N ATOM 22 CA GLU A 3 12.348 4.513 -10.642 1.00 0.00 C ATOM 23 C GLU A 3 11.071 3.680 -10.536 1.00 0.00 C ATOM 24 O GLU A 3 10.204 3.954 -9.731 1.00 0.00 O ATOM 25 CB GLU A 3 12.231 5.475 -11.825 1.00 0.00 C ATOM 26 CG GLU A 3 12.746 6.856 -11.414 1.00 0.00 C ATOM 27 CD GLU A 3 11.719 7.536 -10.507 1.00 0.00 C ATOM 28 OE1 GLU A 3 10.622 7.794 -10.976 1.00 0.00 O ATOM 29 OE2 GLU A 3 12.045 7.786 -9.359 1.00 0.00 O ATOM 0 H GLU A 3 14.128 3.867 -11.625 1.00 0.00 H new ATOM 0 HA GLU A 3 12.489 5.081 -9.722 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.805 5.098 -12.672 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.193 5.544 -12.150 1.00 0.00 H new ATOM 0 HG2 GLU A 3 13.699 6.760 -10.894 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.926 7.467 -12.299 1.00 0.00 H new ATOM 36 N LYS A 4 10.948 2.662 -11.344 1.00 0.00 N ATOM 37 CA LYS A 4 9.728 1.810 -11.286 1.00 0.00 C ATOM 38 C LYS A 4 9.563 1.260 -9.870 1.00 0.00 C ATOM 39 O LYS A 4 8.488 1.289 -9.303 1.00 0.00 O ATOM 40 CB LYS A 4 9.870 0.650 -12.273 1.00 0.00 C ATOM 41 CG LYS A 4 10.383 1.180 -13.613 1.00 0.00 C ATOM 42 CD LYS A 4 11.718 0.513 -13.949 1.00 0.00 C ATOM 43 CE LYS A 4 11.752 0.153 -15.435 1.00 0.00 C ATOM 44 NZ LYS A 4 11.160 -1.200 -15.632 1.00 0.00 N ATOM 0 H LYS A 4 11.639 2.384 -12.041 1.00 0.00 H new ATOM 0 HA LYS A 4 8.853 2.404 -11.550 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.559 -0.096 -11.877 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.909 0.155 -12.410 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.655 0.977 -14.399 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.507 2.262 -13.565 1.00 0.00 H new ATOM 0 HD2 LYS A 4 12.542 1.184 -13.708 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.850 -0.384 -13.344 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.196 0.892 -16.012 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.779 0.169 -15.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.183 -1.445 -16.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 11.708 -1.901 -15.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.175 -1.200 -15.298 1.00 0.00 H new ATOM 58 N MET A 5 10.621 0.761 -9.291 1.00 0.00 N ATOM 59 CA MET A 5 10.525 0.212 -7.909 1.00 0.00 C ATOM 60 C MET A 5 10.263 1.355 -6.928 1.00 0.00 C ATOM 61 O MET A 5 9.792 1.145 -5.828 1.00 0.00 O ATOM 62 CB MET A 5 11.838 -0.483 -7.541 1.00 0.00 C ATOM 63 CG MET A 5 11.564 -1.955 -7.224 1.00 0.00 C ATOM 64 SD MET A 5 10.796 -2.087 -5.591 1.00 0.00 S ATOM 65 CE MET A 5 12.316 -1.980 -4.616 1.00 0.00 C ATOM 0 H MET A 5 11.547 0.710 -9.715 1.00 0.00 H new ATOM 0 HA MET A 5 9.708 -0.508 -7.860 1.00 0.00 H new ATOM 0 HB2 MET A 5 12.548 -0.403 -8.365 1.00 0.00 H new ATOM 0 HB3 MET A 5 12.293 0.007 -6.680 1.00 0.00 H new ATOM 0 HG2 MET A 5 10.909 -2.385 -7.982 1.00 0.00 H new ATOM 0 HG3 MET A 5 12.494 -2.522 -7.247 1.00 0.00 H new ATOM 0 HE1 MET A 5 12.524 -2.948 -4.159 1.00 0.00 H new ATOM 0 HE2 MET A 5 13.145 -1.699 -5.265 1.00 0.00 H new ATOM 0 HE3 MET A 5 12.195 -1.229 -3.835 1.00 0.00 H new ATOM 75 N SER A 6 10.564 2.564 -7.318 1.00 0.00 N ATOM 76 CA SER A 6 10.332 3.723 -6.410 1.00 0.00 C ATOM 77 C SER A 6 8.833 4.014 -6.334 1.00 0.00 C ATOM 78 O SER A 6 8.273 4.178 -5.267 1.00 0.00 O ATOM 79 CB SER A 6 11.061 4.950 -6.955 1.00 0.00 C ATOM 80 OG SER A 6 12.296 4.544 -7.532 1.00 0.00 O ATOM 0 H SER A 6 10.961 2.799 -8.228 1.00 0.00 H new ATOM 0 HA SER A 6 10.710 3.488 -5.415 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.445 5.452 -7.701 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.239 5.667 -6.154 1.00 0.00 H new ATOM 0 HG SER A 6 12.898 5.315 -7.592 1.00 0.00 H new ATOM 86 N THR A 7 8.175 4.071 -7.459 1.00 0.00 N ATOM 87 CA THR A 7 6.712 4.342 -7.450 1.00 0.00 C ATOM 88 C THR A 7 5.981 3.067 -7.036 1.00 0.00 C ATOM 89 O THR A 7 4.829 3.093 -6.648 1.00 0.00 O ATOM 90 CB THR A 7 6.259 4.765 -8.850 1.00 0.00 C ATOM 91 OG1 THR A 7 5.966 3.606 -9.622 1.00 0.00 O ATOM 92 CG2 THR A 7 7.375 5.569 -9.522 1.00 0.00 C ATOM 0 H THR A 7 8.588 3.942 -8.383 1.00 0.00 H new ATOM 0 HA THR A 7 6.486 5.144 -6.747 1.00 0.00 H new ATOM 0 HB THR A 7 5.364 5.383 -8.777 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.674 3.875 -10.518 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.056 5.872 -10.519 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.594 6.455 -8.927 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.271 4.953 -9.599 1.00 0.00 H new ATOM 100 N ALA A 8 6.653 1.953 -7.107 1.00 0.00 N ATOM 101 CA ALA A 8 6.019 0.670 -6.710 1.00 0.00 C ATOM 102 C ALA A 8 6.130 0.518 -5.197 1.00 0.00 C ATOM 103 O ALA A 8 5.280 -0.067 -4.555 1.00 0.00 O ATOM 104 CB ALA A 8 6.743 -0.486 -7.399 1.00 0.00 C ATOM 0 H ALA A 8 7.619 1.878 -7.425 1.00 0.00 H new ATOM 0 HA ALA A 8 4.970 0.662 -7.005 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.280 -1.429 -7.110 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.675 -0.365 -8.480 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.791 -0.489 -7.099 1.00 0.00 H new ATOM 110 N ILE A 9 7.171 1.052 -4.619 1.00 0.00 N ATOM 111 CA ILE A 9 7.335 0.950 -3.145 1.00 0.00 C ATOM 112 C ILE A 9 6.387 1.942 -2.471 1.00 0.00 C ATOM 113 O ILE A 9 5.853 1.684 -1.412 1.00 0.00 O ATOM 114 CB ILE A 9 8.782 1.269 -2.760 1.00 0.00 C ATOM 115 CG1 ILE A 9 9.166 2.652 -3.296 1.00 0.00 C ATOM 116 CG2 ILE A 9 9.712 0.214 -3.361 1.00 0.00 C ATOM 117 CD1 ILE A 9 10.368 3.183 -2.513 1.00 0.00 C ATOM 0 H ILE A 9 7.914 1.554 -5.105 1.00 0.00 H new ATOM 0 HA ILE A 9 7.100 -0.063 -2.818 1.00 0.00 H new ATOM 0 HB ILE A 9 8.876 1.264 -1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.408 2.589 -4.357 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.324 3.338 -3.201 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.743 0.440 -3.088 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.442 -0.770 -2.977 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.615 0.219 -4.447 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.643 4.167 -2.892 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.109 3.261 -1.457 1.00 0.00 H new ATOM 0 HD13 ILE A 9 11.209 2.500 -2.631 1.00 0.00 H new ATOM 129 N SER A 10 6.166 3.074 -3.083 1.00 0.00 N ATOM 130 CA SER A 10 5.241 4.074 -2.479 1.00 0.00 C ATOM 131 C SER A 10 3.816 3.532 -2.557 1.00 0.00 C ATOM 132 O SER A 10 3.135 3.398 -1.559 1.00 0.00 O ATOM 133 CB SER A 10 5.330 5.399 -3.241 1.00 0.00 C ATOM 134 OG SER A 10 6.077 5.212 -4.435 1.00 0.00 O ATOM 0 H SER A 10 6.584 3.348 -3.972 1.00 0.00 H new ATOM 0 HA SER A 10 5.518 4.249 -1.440 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.330 5.762 -3.479 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.804 6.157 -2.618 1.00 0.00 H new ATOM 0 HG SER A 10 7.017 5.047 -4.211 1.00 0.00 H new ATOM 140 N VAL A 11 3.359 3.204 -3.735 1.00 0.00 N ATOM 141 CA VAL A 11 1.983 2.654 -3.865 1.00 0.00 C ATOM 142 C VAL A 11 1.900 1.359 -3.057 1.00 0.00 C ATOM 143 O VAL A 11 0.846 0.962 -2.605 1.00 0.00 O ATOM 144 CB VAL A 11 1.677 2.367 -5.336 1.00 0.00 C ATOM 145 CG1 VAL A 11 0.216 1.932 -5.476 1.00 0.00 C ATOM 146 CG2 VAL A 11 1.912 3.632 -6.164 1.00 0.00 C ATOM 0 H VAL A 11 3.878 3.293 -4.609 1.00 0.00 H new ATOM 0 HA VAL A 11 1.256 3.375 -3.490 1.00 0.00 H new ATOM 0 HB VAL A 11 2.331 1.572 -5.694 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.004 1.727 -6.524 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.047 1.031 -4.887 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.437 2.728 -5.117 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.694 3.427 -7.212 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.258 4.428 -5.806 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.952 3.944 -6.064 1.00 0.00 H new ATOM 156 N LEU A 12 3.015 0.702 -2.863 1.00 0.00 N ATOM 157 CA LEU A 12 3.011 -0.561 -2.074 1.00 0.00 C ATOM 158 C LEU A 12 2.527 -0.263 -0.654 1.00 0.00 C ATOM 159 O LEU A 12 1.698 -0.964 -0.109 1.00 0.00 O ATOM 160 CB LEU A 12 4.432 -1.131 -2.017 1.00 0.00 C ATOM 161 CG LEU A 12 4.597 -2.206 -3.091 1.00 0.00 C ATOM 162 CD1 LEU A 12 6.087 -2.474 -3.321 1.00 0.00 C ATOM 163 CD2 LEU A 12 3.916 -3.497 -2.629 1.00 0.00 C ATOM 0 H LEU A 12 3.927 0.988 -3.218 1.00 0.00 H new ATOM 0 HA LEU A 12 2.348 -1.286 -2.545 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.160 -0.335 -2.170 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.625 -1.555 -1.031 1.00 0.00 H new ATOM 0 HG LEU A 12 4.140 -1.864 -4.020 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.205 -3.241 -4.087 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.576 -1.556 -3.648 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.543 -2.816 -2.392 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.033 -4.264 -3.394 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.374 -3.838 -1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.855 -3.309 -2.463 1.00 0.00 H new ATOM 175 N LEU A 13 3.040 0.775 -0.051 1.00 0.00 N ATOM 176 CA LEU A 13 2.614 1.123 1.333 1.00 0.00 C ATOM 177 C LEU A 13 1.200 1.705 1.300 1.00 0.00 C ATOM 178 O LEU A 13 0.477 1.664 2.275 1.00 0.00 O ATOM 179 CB LEU A 13 3.579 2.164 1.909 1.00 0.00 C ATOM 180 CG LEU A 13 4.904 1.503 2.317 1.00 0.00 C ATOM 181 CD1 LEU A 13 5.252 0.355 1.361 1.00 0.00 C ATOM 182 CD2 LEU A 13 6.017 2.551 2.266 1.00 0.00 C ATOM 0 H LEU A 13 3.737 1.398 -0.459 1.00 0.00 H new ATOM 0 HA LEU A 13 2.623 0.228 1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.767 2.942 1.170 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.126 2.649 2.774 1.00 0.00 H new ATOM 0 HG LEU A 13 4.804 1.102 3.325 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.194 -0.100 1.667 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.461 -0.394 1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.349 0.743 0.347 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.963 2.092 2.554 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.099 2.946 1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.784 3.363 2.954 1.00 0.00 H new ATOM 194 N ALA A 14 0.803 2.250 0.185 1.00 0.00 N ATOM 195 CA ALA A 14 -0.563 2.840 0.087 1.00 0.00 C ATOM 196 C ALA A 14 -1.612 1.724 0.125 1.00 0.00 C ATOM 197 O ALA A 14 -2.407 1.638 1.038 1.00 0.00 O ATOM 198 CB ALA A 14 -0.691 3.613 -1.227 1.00 0.00 C ATOM 0 H ALA A 14 1.365 2.313 -0.664 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.724 3.516 0.927 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.689 4.045 -1.299 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.052 4.410 -1.254 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.527 2.936 -2.065 1.00 0.00 H new ATOM 204 N GLN A 15 -1.621 0.874 -0.865 1.00 0.00 N ATOM 205 CA GLN A 15 -2.621 -0.233 -0.892 1.00 0.00 C ATOM 206 C GLN A 15 -2.471 -1.099 0.362 1.00 0.00 C ATOM 207 O GLN A 15 -3.441 -1.436 1.010 1.00 0.00 O ATOM 208 CB GLN A 15 -2.395 -1.092 -2.137 1.00 0.00 C ATOM 209 CG GLN A 15 -3.744 -1.427 -2.777 1.00 0.00 C ATOM 210 CD GLN A 15 -3.732 -1.001 -4.247 1.00 0.00 C ATOM 211 OE1 GLN A 15 -3.853 0.168 -4.554 1.00 0.00 O ATOM 212 NE2 GLN A 15 -3.589 -1.908 -5.174 1.00 0.00 N ATOM 0 H GLN A 15 -0.979 0.898 -1.657 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.625 0.189 -0.917 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.764 -0.560 -2.849 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.870 -2.009 -1.869 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.940 -2.496 -2.699 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.547 -0.916 -2.246 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.487 -2.890 -4.916 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.579 -1.635 -6.157 1.00 0.00 H new ATOM 221 N ALA A 16 -1.268 -1.463 0.711 1.00 0.00 N ATOM 222 CA ALA A 16 -1.073 -2.306 1.924 1.00 0.00 C ATOM 223 C ALA A 16 -1.837 -1.686 3.096 1.00 0.00 C ATOM 224 O ALA A 16 -2.245 -2.366 4.016 1.00 0.00 O ATOM 225 CB ALA A 16 0.417 -2.382 2.265 1.00 0.00 C ATOM 0 H ALA A 16 -0.414 -1.214 0.211 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.448 -3.312 1.733 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.556 -2.999 3.153 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.960 -2.822 1.428 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.798 -1.379 2.457 1.00 0.00 H new ATOM 231 N VAL A 17 -2.036 -0.396 3.066 1.00 0.00 N ATOM 232 CA VAL A 17 -2.776 0.273 4.174 1.00 0.00 C ATOM 233 C VAL A 17 -4.281 0.189 3.909 1.00 0.00 C ATOM 234 O VAL A 17 -5.075 0.069 4.820 1.00 0.00 O ATOM 235 CB VAL A 17 -2.354 1.741 4.257 1.00 0.00 C ATOM 236 CG1 VAL A 17 -3.306 2.495 5.186 1.00 0.00 C ATOM 237 CG2 VAL A 17 -0.929 1.832 4.807 1.00 0.00 C ATOM 0 H VAL A 17 -1.718 0.224 2.321 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.545 -0.225 5.116 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.390 2.185 3.262 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.005 3.541 5.245 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.322 2.431 4.796 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.271 2.051 6.181 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.628 2.878 4.866 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.894 1.387 5.802 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.249 1.296 4.145 1.00 0.00 H new ATOM 247 N PHE A 18 -4.680 0.254 2.667 1.00 0.00 N ATOM 248 CA PHE A 18 -6.133 0.179 2.345 1.00 0.00 C ATOM 249 C PHE A 18 -6.677 -1.189 2.762 1.00 0.00 C ATOM 250 O PHE A 18 -7.545 -1.293 3.606 1.00 0.00 O ATOM 251 CB PHE A 18 -6.331 0.369 0.840 1.00 0.00 C ATOM 252 CG PHE A 18 -7.039 1.677 0.584 1.00 0.00 C ATOM 253 CD1 PHE A 18 -8.436 1.741 0.651 1.00 0.00 C ATOM 254 CD2 PHE A 18 -6.299 2.826 0.279 1.00 0.00 C ATOM 255 CE1 PHE A 18 -9.093 2.954 0.413 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.956 4.039 0.041 1.00 0.00 C ATOM 257 CZ PHE A 18 -8.353 4.103 0.106 1.00 0.00 C ATOM 0 H PHE A 18 -4.062 0.356 1.862 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.666 0.962 2.884 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.367 0.360 0.332 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.913 -0.457 0.432 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.007 0.855 0.886 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.221 2.776 0.227 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.171 3.004 0.466 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.385 4.925 -0.193 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.860 5.038 -0.081 1.00 0.00 H new ATOM 267 N LEU A 19 -6.169 -2.242 2.179 1.00 0.00 N ATOM 268 CA LEU A 19 -6.655 -3.601 2.548 1.00 0.00 C ATOM 269 C LEU A 19 -6.392 -3.840 4.035 1.00 0.00 C ATOM 270 O LEU A 19 -7.134 -4.531 4.705 1.00 0.00 O ATOM 271 CB LEU A 19 -5.910 -4.652 1.721 1.00 0.00 C ATOM 272 CG LEU A 19 -6.264 -4.485 0.243 1.00 0.00 C ATOM 273 CD1 LEU A 19 -5.438 -5.464 -0.594 1.00 0.00 C ATOM 274 CD2 LEU A 19 -7.753 -4.774 0.040 1.00 0.00 C ATOM 0 H LEU A 19 -5.441 -2.219 1.465 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.724 -3.676 2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.834 -4.545 1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.178 -5.653 2.059 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.044 -3.464 -0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -5.690 -5.345 -1.648 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.377 -5.261 -0.450 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.657 -6.485 -0.282 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.006 -4.655 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.971 -5.795 0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.343 -4.078 0.636 1.00 0.00 H new ATOM 286 N LEU A 20 -5.342 -3.268 4.558 1.00 0.00 N ATOM 287 CA LEU A 20 -5.034 -3.456 6.003 1.00 0.00 C ATOM 288 C LEU A 20 -6.090 -2.730 6.837 1.00 0.00 C ATOM 289 O LEU A 20 -6.374 -3.101 7.959 1.00 0.00 O ATOM 290 CB LEU A 20 -3.651 -2.877 6.309 1.00 0.00 C ATOM 291 CG LEU A 20 -3.365 -3.001 7.805 1.00 0.00 C ATOM 292 CD1 LEU A 20 -2.688 -4.343 8.086 1.00 0.00 C ATOM 293 CD2 LEU A 20 -2.438 -1.863 8.240 1.00 0.00 C ATOM 0 H LEU A 20 -4.685 -2.679 4.047 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.041 -4.518 6.247 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.889 -3.407 5.737 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.608 -1.831 6.005 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.301 -2.943 8.361 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.484 -4.431 9.153 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.345 -5.155 7.774 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.751 -4.401 7.532 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.232 -1.949 9.307 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.502 -1.923 7.684 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.918 -0.905 8.039 1.00 0.00 H new ATOM 305 N LEU A 21 -6.678 -1.701 6.292 1.00 0.00 N ATOM 306 CA LEU A 21 -7.720 -0.948 7.044 1.00 0.00 C ATOM 307 C LEU A 21 -8.984 -1.802 7.144 1.00 0.00 C ATOM 308 O LEU A 21 -9.522 -2.008 8.214 1.00 0.00 O ATOM 309 CB LEU A 21 -8.042 0.351 6.304 1.00 0.00 C ATOM 310 CG LEU A 21 -9.269 1.009 6.935 1.00 0.00 C ATOM 311 CD1 LEU A 21 -9.061 1.136 8.445 1.00 0.00 C ATOM 312 CD2 LEU A 21 -9.467 2.400 6.329 1.00 0.00 C ATOM 0 H LEU A 21 -6.481 -1.348 5.355 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.354 -0.715 8.044 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.189 1.029 6.350 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -8.229 0.145 5.250 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.150 0.397 6.741 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.936 1.605 8.895 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.918 0.146 8.877 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.180 1.748 8.641 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -10.342 2.871 6.778 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.586 3.011 6.524 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.615 2.310 5.253 1.00 0.00 H new ATOM 324 N THR A 22 -9.461 -2.301 6.038 1.00 0.00 N ATOM 325 CA THR A 22 -10.687 -3.144 6.072 1.00 0.00 C ATOM 326 C THR A 22 -10.350 -4.495 6.703 1.00 0.00 C ATOM 327 O THR A 22 -11.222 -5.257 7.071 1.00 0.00 O ATOM 328 CB THR A 22 -11.200 -3.356 4.645 1.00 0.00 C ATOM 329 OG1 THR A 22 -12.427 -4.072 4.688 1.00 0.00 O ATOM 330 CG2 THR A 22 -10.172 -4.151 3.840 1.00 0.00 C ATOM 0 H THR A 22 -9.055 -2.161 5.113 1.00 0.00 H new ATOM 0 HA THR A 22 -11.458 -2.648 6.662 1.00 0.00 H new ATOM 0 HB THR A 22 -11.358 -2.388 4.169 1.00 0.00 H new ATOM 0 HG1 THR A 22 -12.474 -4.591 5.518 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.541 -4.300 2.825 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.231 -3.601 3.807 1.00 0.00 H new ATOM 0 HG23 THR A 22 -10.010 -5.120 4.313 1.00 0.00 H new ATOM 338 N SER A 23 -9.087 -4.797 6.835 1.00 0.00 N ATOM 339 CA SER A 23 -8.689 -6.096 7.446 1.00 0.00 C ATOM 340 C SER A 23 -8.860 -6.016 8.964 1.00 0.00 C ATOM 341 O SER A 23 -9.327 -6.943 9.595 1.00 0.00 O ATOM 342 CB SER A 23 -7.226 -6.387 7.113 1.00 0.00 C ATOM 343 OG SER A 23 -7.164 -7.235 5.974 1.00 0.00 O ATOM 0 H SER A 23 -8.313 -4.199 6.546 1.00 0.00 H new ATOM 0 HA SER A 23 -9.318 -6.894 7.050 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.693 -5.456 6.917 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.735 -6.863 7.962 1.00 0.00 H new ATOM 0 HG SER A 23 -7.150 -6.689 5.160 1.00 0.00 H new ATOM 349 N GLN A 24 -8.490 -4.913 9.553 1.00 0.00 N ATOM 350 CA GLN A 24 -8.633 -4.767 11.024 1.00 0.00 C ATOM 351 C GLN A 24 -10.092 -4.424 11.348 1.00 0.00 C ATOM 352 O GLN A 24 -10.576 -4.679 12.432 1.00 0.00 O ATOM 353 CB GLN A 24 -7.688 -3.650 11.501 1.00 0.00 C ATOM 354 CG GLN A 24 -8.281 -2.923 12.711 1.00 0.00 C ATOM 355 CD GLN A 24 -7.154 -2.351 13.571 1.00 0.00 C ATOM 356 OE1 GLN A 24 -6.051 -2.859 13.565 1.00 0.00 O ATOM 357 NE2 GLN A 24 -7.386 -1.304 14.316 1.00 0.00 N ATOM 0 H GLN A 24 -8.093 -4.104 9.075 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.371 -5.693 11.535 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.719 -4.074 11.764 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.517 -2.940 10.691 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.941 -2.121 12.379 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.887 -3.611 13.300 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.312 -0.877 14.321 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.641 -0.913 14.893 1.00 0.00 H new ATOM 366 N ARG A 25 -10.793 -3.847 10.412 1.00 0.00 N ATOM 367 CA ARG A 25 -12.216 -3.485 10.663 1.00 0.00 C ATOM 368 C ARG A 25 -13.118 -4.664 10.291 1.00 0.00 C ATOM 369 O ARG A 25 -13.190 -4.982 9.116 1.00 0.00 O ATOM 370 CB ARG A 25 -12.588 -2.270 9.812 1.00 0.00 C ATOM 371 CG ARG A 25 -12.498 -1.004 10.665 1.00 0.00 C ATOM 372 CD ARG A 25 -13.853 -0.298 10.674 1.00 0.00 C ATOM 373 NE ARG A 25 -14.432 -0.352 12.045 1.00 0.00 N ATOM 374 CZ ARG A 25 -14.884 -1.480 12.519 1.00 0.00 C ATOM 375 NH1 ARG A 25 -15.709 -2.202 11.810 1.00 0.00 N ATOM 376 NH2 ARG A 25 -14.510 -1.888 13.701 1.00 0.00 N ATOM 377 OXT ARG A 25 -13.723 -5.227 11.189 1.00 0.00 O ATOM 0 H ARG A 25 -10.442 -3.610 9.484 1.00 0.00 H new ATOM 0 HA ARG A 25 -12.350 -3.246 11.718 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.918 -2.193 8.956 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -13.597 -2.384 9.417 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.202 -1.259 11.683 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.732 -0.338 10.267 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.737 0.738 10.357 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.528 -0.775 9.963 1.00 0.00 H new ATOM 0 HE ARG A 25 -14.475 0.494 12.614 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -16.000 -1.884 10.886 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -16.063 -3.084 12.181 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.864 -1.325 14.254 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.864 -2.770 14.072 1.00 0.00 H new TER 391 ARG A 25