USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 287 hydrogens (4 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 NoAdj-H: A 10 PF5 H2 : A 10 PF5 N : A 9 VAL C :(H bumps) USER MOD Set 1.1: A 13 THR OG1 : rot 180:sc= 0.0295 USER MOD Set 1.2: A 15 SER OG : rot 180:sc= -0.361 USER MOD Single : A 2 SER OG : rot -8:sc= -0.0727! USER MOD Single : A 12 MET CE :methyl -150:sc= -0.155 (180deg=-1.31!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 25 GLN : amide:sc= -4.33! K(o=-4.3!,f=-1.8) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 CA LEU A 1 0.745 -1.876 9.580 1.00 0.00 C ATOM 2 C LEU A 1 1.580 -2.941 8.867 1.00 0.00 C ATOM 3 O LEU A 1 1.662 -2.972 7.656 1.00 0.00 O ATOM 4 CB LEU A 1 -0.441 -1.484 8.696 1.00 0.00 C ATOM 5 CG LEU A 1 -1.088 -0.213 9.245 1.00 0.00 C ATOM 6 CD1 LEU A 1 -2.299 0.157 8.387 1.00 0.00 C ATOM 7 CD2 LEU A 1 -1.541 -0.454 10.687 1.00 0.00 C ATOM 0 HB2 LEU A 1 -0.106 -1.321 7.672 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.171 -2.293 8.668 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.364 0.601 9.221 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.760 1.064 8.779 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.978 0.329 7.360 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.023 -0.657 8.410 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -2.003 0.452 11.080 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -2.264 -1.269 10.710 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -0.679 -0.717 11.300 1.00 0.00 H new ATOM 21 N SER A 2 2.201 -3.815 9.610 1.00 0.00 N ATOM 22 CA SER A 2 3.030 -4.877 8.975 1.00 0.00 C ATOM 23 C SER A 2 3.914 -4.254 7.893 1.00 0.00 C ATOM 24 O SER A 2 3.782 -4.552 6.723 1.00 0.00 O ATOM 25 CB SER A 2 2.116 -5.927 8.343 1.00 0.00 C ATOM 26 OG SER A 2 1.671 -5.462 7.075 1.00 0.00 O ATOM 0 H SER A 2 2.170 -3.839 10.629 1.00 0.00 H new ATOM 0 HA SER A 2 3.658 -5.349 9.731 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.651 -6.870 8.230 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.262 -6.120 8.992 1.00 0.00 H new ATOM 0 HG SER A 2 1.939 -4.527 6.957 1.00 0.00 H new ATOM 32 N ASP A 3 4.821 -3.395 8.274 1.00 0.00 N ATOM 33 CA ASP A 3 5.718 -2.769 7.264 1.00 0.00 C ATOM 34 C ASP A 3 6.426 -3.873 6.479 1.00 0.00 C ATOM 35 O ASP A 3 6.693 -3.739 5.302 1.00 0.00 O ATOM 36 CB ASP A 3 6.754 -1.892 7.970 1.00 0.00 C ATOM 37 CG ASP A 3 7.633 -1.202 6.925 1.00 0.00 C ATOM 38 OD1 ASP A 3 7.378 -1.391 5.747 1.00 0.00 O ATOM 39 OD2 ASP A 3 8.546 -0.496 7.321 1.00 0.00 O ATOM 0 H ASP A 3 4.978 -3.101 9.238 1.00 0.00 H new ATOM 0 HA ASP A 3 5.133 -2.150 6.583 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.254 -1.147 8.590 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.369 -2.499 8.634 1.00 0.00 H new ATOM 44 N GLU A 4 6.722 -4.969 7.122 1.00 0.00 N ATOM 45 CA GLU A 4 7.389 -6.094 6.409 1.00 0.00 C ATOM 46 C GLU A 4 6.391 -6.727 5.439 1.00 0.00 C ATOM 47 O GLU A 4 6.664 -6.890 4.267 1.00 0.00 O ATOM 48 CB GLU A 4 7.850 -7.142 7.423 1.00 0.00 C ATOM 49 CG GLU A 4 8.787 -8.138 6.738 1.00 0.00 C ATOM 50 CD GLU A 4 9.174 -9.240 7.727 1.00 0.00 C ATOM 51 OE1 GLU A 4 8.705 -9.188 8.852 1.00 0.00 O ATOM 52 OE2 GLU A 4 9.931 -10.115 7.343 1.00 0.00 O ATOM 0 H GLU A 4 6.531 -5.134 8.110 1.00 0.00 H new ATOM 0 HA GLU A 4 8.254 -5.722 5.860 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.362 -6.658 8.255 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.989 -7.664 7.839 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.298 -8.573 5.866 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.680 -7.626 6.380 1.00 0.00 H new ATOM 59 N ASP A 5 5.231 -7.080 5.923 1.00 0.00 N ATOM 60 CA ASP A 5 4.208 -7.693 5.032 1.00 0.00 C ATOM 61 C ASP A 5 3.688 -6.633 4.059 1.00 0.00 C ATOM 62 O ASP A 5 3.551 -6.873 2.876 1.00 0.00 O ATOM 63 CB ASP A 5 3.046 -8.220 5.877 1.00 0.00 C ATOM 64 CG ASP A 5 2.348 -9.359 5.133 1.00 0.00 C ATOM 65 OD1 ASP A 5 2.827 -10.478 5.218 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.344 -9.094 4.491 1.00 0.00 O ATOM 0 H ASP A 5 4.949 -6.970 6.897 1.00 0.00 H new ATOM 0 HA ASP A 5 4.654 -8.516 4.474 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.414 -8.573 6.840 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.338 -7.417 6.081 1.00 0.00 H new ATOM 71 N PHE A 6 3.399 -5.459 4.551 1.00 0.00 N ATOM 72 CA PHE A 6 2.896 -4.376 3.660 1.00 0.00 C ATOM 73 C PHE A 6 3.900 -4.125 2.531 1.00 0.00 C ATOM 74 O PHE A 6 3.580 -4.243 1.365 1.00 0.00 O ATOM 75 CB PHE A 6 2.723 -3.093 4.475 1.00 0.00 C ATOM 76 CG PHE A 6 2.275 -1.973 3.565 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.224 -1.181 2.910 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.910 -1.728 3.379 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.809 -0.143 2.068 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.494 -0.690 2.537 1.00 0.00 C ATOM 81 CZ PHE A 6 1.444 0.104 1.881 1.00 0.00 C ATOM 0 H PHE A 6 3.490 -5.203 5.534 1.00 0.00 H new ATOM 0 HA PHE A 6 1.939 -4.676 3.232 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.989 -3.248 5.266 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.663 -2.828 4.960 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.277 -1.371 3.054 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.178 -2.340 3.885 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.542 0.468 1.562 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.560 -0.501 2.393 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.123 0.905 1.232 1.00 0.00 H new ATOM 91 N ARG A 7 5.109 -3.770 2.869 1.00 0.00 N ATOM 92 CA ARG A 7 6.127 -3.486 1.819 1.00 0.00 C ATOM 93 C ARG A 7 6.170 -4.634 0.806 1.00 0.00 C ATOM 94 O ARG A 7 6.374 -4.426 -0.373 1.00 0.00 O ATOM 95 CB ARG A 7 7.501 -3.333 2.478 1.00 0.00 C ATOM 96 CG ARG A 7 8.531 -2.913 1.426 1.00 0.00 C ATOM 97 CD ARG A 7 9.903 -2.773 2.083 1.00 0.00 C ATOM 98 NE ARG A 7 9.847 -1.707 3.124 1.00 0.00 N ATOM 99 CZ ARG A 7 10.800 -1.605 4.009 1.00 0.00 C ATOM 100 NH1 ARG A 7 11.809 -2.431 3.981 1.00 0.00 N ATOM 101 NH2 ARG A 7 10.743 -0.673 4.921 1.00 0.00 N ATOM 0 H ARG A 7 5.436 -3.664 3.829 1.00 0.00 H new ATOM 0 HA ARG A 7 5.862 -2.565 1.300 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.454 -2.588 3.273 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.801 -4.274 2.940 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.573 -3.653 0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.236 -1.968 0.970 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.202 -3.720 2.532 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.654 -2.525 1.333 1.00 0.00 H new ATOM 0 HE ARG A 7 9.062 -1.056 3.144 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.854 -3.158 3.267 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.554 -2.350 4.673 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.954 -0.026 4.941 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.487 -0.591 5.614 1.00 0.00 H new ATOM 115 N ALA A 8 5.990 -5.844 1.257 1.00 0.00 N ATOM 116 CA ALA A 8 6.019 -7.005 0.321 1.00 0.00 C ATOM 117 C ALA A 8 4.806 -6.964 -0.615 1.00 0.00 C ATOM 118 O ALA A 8 4.850 -7.465 -1.721 1.00 0.00 O ATOM 119 CB ALA A 8 5.981 -8.303 1.130 1.00 0.00 C ATOM 0 H ALA A 8 5.824 -6.081 2.235 1.00 0.00 H new ATOM 0 HA ALA A 8 6.931 -6.958 -0.274 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.002 -9.156 0.451 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.846 -8.345 1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.068 -8.335 1.724 1.00 0.00 H new ATOM 125 N VAL A 9 3.716 -6.399 -0.174 1.00 0.00 N ATOM 126 CA VAL A 9 2.495 -6.363 -1.033 1.00 0.00 C ATOM 127 C VAL A 9 2.608 -5.280 -2.113 1.00 0.00 C ATOM 128 O VAL A 9 2.349 -5.530 -3.273 1.00 0.00 O ATOM 129 CB VAL A 9 1.269 -6.077 -0.163 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.040 -5.915 -1.058 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.045 -7.243 0.803 1.00 0.00 C ATOM 0 H VAL A 9 3.616 -5.961 0.742 1.00 0.00 H new ATOM 0 HA VAL A 9 2.395 -7.332 -1.523 1.00 0.00 H new ATOM 0 HB VAL A 9 1.431 -5.161 0.405 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.835 -5.711 -0.441 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.199 -5.086 -1.748 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.121 -6.832 -1.624 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.172 -7.039 1.423 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.882 -8.159 0.236 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.922 -7.362 1.439 1.00 0.00 H new HETATM 141 N PF5 A 10 2.960 -4.077 -1.749 1.00 0.00 N HETATM 142 CA PF5 A 10 3.050 -2.996 -2.775 1.00 0.00 C HETATM 143 CB PF5 A 10 2.338 -1.756 -2.238 1.00 0.00 C HETATM 144 CG PF5 A 10 0.999 -2.195 -1.707 1.00 0.00 C HETATM 145 CD1 PF5 A 10 0.863 -2.565 -0.366 1.00 0.00 C HETATM 146 FD1 PF5 A 10 1.924 -2.494 0.464 1.00 0.00 F HETATM 147 CD2 PF5 A 10 -0.102 -2.261 -2.569 1.00 0.00 C HETATM 148 FD2 PF5 A 10 0.036 -1.923 -3.866 1.00 0.00 F HETATM 149 CE1 PF5 A 10 -0.373 -3.013 0.114 1.00 0.00 C HETATM 150 FE1 PF5 A 10 -0.502 -3.379 1.404 1.00 0.00 F HETATM 151 CE2 PF5 A 10 -1.343 -2.686 -2.085 1.00 0.00 C HETATM 152 FE2 PF5 A 10 -2.409 -2.729 -2.909 1.00 0.00 F HETATM 153 CZ PF5 A 10 -1.477 -3.074 -0.745 1.00 0.00 C HETATM 154 FZ PF5 A 10 -2.666 -3.511 -0.286 1.00 0.00 F HETATM 155 C PF5 A 10 4.510 -2.680 -3.097 1.00 0.00 C HETATM 156 O PF5 A 10 4.805 -1.746 -3.817 1.00 0.00 O HETATM 0 HB3 PF5 A 10 2.927 -1.287 -1.450 1.00 0.00 H new HETATM 0 HB2 PF5 A 10 2.213 -1.014 -3.027 1.00 0.00 H new HETATM 0 HA PF5 A 10 2.572 -3.324 -3.698 1.00 0.00 H new HETATM 0 H PF5 A 10 2.477 -3.904 -0.867 1.00 0.00 H new ATOM 161 N GLY A 11 5.424 -3.451 -2.586 1.00 0.00 N ATOM 162 CA GLY A 11 6.862 -3.185 -2.875 1.00 0.00 C ATOM 163 C GLY A 11 7.208 -1.745 -2.495 1.00 0.00 C ATOM 164 O GLY A 11 8.178 -1.186 -2.966 1.00 0.00 O ATOM 0 H GLY A 11 5.241 -4.252 -1.982 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.489 -3.879 -2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.067 -3.351 -3.933 1.00 0.00 H new ATOM 168 N MET A 12 6.428 -1.141 -1.642 1.00 0.00 N ATOM 169 CA MET A 12 6.716 0.264 -1.238 1.00 0.00 C ATOM 170 C MET A 12 6.375 0.447 0.243 1.00 0.00 C ATOM 171 O MET A 12 5.610 -0.306 0.812 1.00 0.00 O ATOM 172 CB MET A 12 5.873 1.225 -2.080 1.00 0.00 C ATOM 173 CG MET A 12 6.672 2.500 -2.352 1.00 0.00 C ATOM 174 SD MET A 12 5.581 3.757 -3.064 1.00 0.00 S ATOM 175 CE MET A 12 5.068 2.813 -4.521 1.00 0.00 C ATOM 0 H MET A 12 5.605 -1.559 -1.208 1.00 0.00 H new ATOM 0 HA MET A 12 7.773 0.478 -1.398 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.593 0.751 -3.021 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.948 1.467 -1.557 1.00 0.00 H new ATOM 0 HG2 MET A 12 7.114 2.869 -1.427 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.494 2.288 -3.035 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.852 3.498 -5.341 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.869 2.135 -4.816 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.174 2.236 -4.285 1.00 0.00 H new ATOM 185 N THR A 13 6.937 1.443 0.872 1.00 0.00 N ATOM 186 CA THR A 13 6.647 1.674 2.315 1.00 0.00 C ATOM 187 C THR A 13 5.277 2.338 2.464 1.00 0.00 C ATOM 188 O THR A 13 4.829 3.061 1.596 1.00 0.00 O ATOM 189 CB THR A 13 7.719 2.592 2.908 1.00 0.00 C ATOM 190 OG1 THR A 13 8.032 3.613 1.973 1.00 0.00 O ATOM 191 CG2 THR A 13 8.976 1.780 3.223 1.00 0.00 C ATOM 0 H THR A 13 7.585 2.107 0.448 1.00 0.00 H new ATOM 0 HA THR A 13 6.648 0.719 2.841 1.00 0.00 H new ATOM 0 HB THR A 13 7.344 3.042 3.827 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.717 4.204 2.351 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.737 2.436 3.645 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.733 0.997 3.942 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.355 1.327 2.307 1.00 0.00 H new ATOM 199 N ARG A 14 4.608 2.103 3.560 1.00 0.00 N ATOM 200 CA ARG A 14 3.269 2.725 3.765 1.00 0.00 C ATOM 201 C ARG A 14 3.394 4.248 3.664 1.00 0.00 C ATOM 202 O ARG A 14 2.472 4.929 3.261 1.00 0.00 O ATOM 203 CB ARG A 14 2.732 2.348 5.148 1.00 0.00 C ATOM 204 CG ARG A 14 2.506 0.835 5.217 1.00 0.00 C ATOM 205 CD ARG A 14 1.820 0.484 6.543 1.00 0.00 C ATOM 206 NE ARG A 14 2.473 1.248 7.645 1.00 0.00 N ATOM 207 CZ ARG A 14 3.733 1.044 7.933 1.00 0.00 C ATOM 208 NH1 ARG A 14 4.420 0.148 7.278 1.00 0.00 N ATOM 209 NH2 ARG A 14 4.305 1.742 8.877 1.00 0.00 N ATOM 0 H ARG A 14 4.931 1.507 4.322 1.00 0.00 H new ATOM 0 HA ARG A 14 2.582 2.363 3.000 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.438 2.656 5.919 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.798 2.875 5.342 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.890 0.509 4.379 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.458 0.310 5.137 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.759 0.727 6.494 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.893 -0.587 6.733 1.00 0.00 H new ATOM 0 HE ARG A 14 1.935 1.932 8.176 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.975 -0.396 6.539 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.402 -0.008 7.505 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.770 2.444 9.388 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.287 1.585 9.104 1.00 0.00 H new ATOM 223 N SER A 15 4.528 4.791 4.023 1.00 0.00 N ATOM 224 CA SER A 15 4.692 6.271 3.956 1.00 0.00 C ATOM 225 C SER A 15 4.701 6.704 2.490 1.00 0.00 C ATOM 226 O SER A 15 4.025 7.636 2.101 1.00 0.00 O ATOM 227 CB SER A 15 6.008 6.678 4.619 1.00 0.00 C ATOM 228 OG SER A 15 7.094 6.222 3.823 1.00 0.00 O ATOM 0 H SER A 15 5.342 4.276 4.358 1.00 0.00 H new ATOM 0 HA SER A 15 3.867 6.754 4.480 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.053 7.761 4.730 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.071 6.252 5.620 1.00 0.00 H new ATOM 0 HG SER A 15 7.940 6.482 4.244 1.00 0.00 H new ATOM 234 N ALA A 16 5.457 6.027 1.672 1.00 0.00 N ATOM 235 CA ALA A 16 5.512 6.395 0.230 1.00 0.00 C ATOM 236 C ALA A 16 4.220 5.943 -0.451 1.00 0.00 C ATOM 237 O ALA A 16 3.675 6.629 -1.291 1.00 0.00 O ATOM 238 CB ALA A 16 6.706 5.703 -0.427 1.00 0.00 C ATOM 0 H ALA A 16 6.040 5.234 1.940 1.00 0.00 H new ATOM 0 HA ALA A 16 5.621 7.475 0.129 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.747 5.972 -1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.626 6.020 0.064 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.598 4.623 -0.332 1.00 0.00 H new ATOM 244 N PHE A 17 3.722 4.791 -0.088 1.00 0.00 N ATOM 245 CA PHE A 17 2.464 4.293 -0.711 1.00 0.00 C ATOM 246 C PHE A 17 1.348 5.311 -0.474 1.00 0.00 C ATOM 247 O PHE A 17 0.536 5.571 -1.339 1.00 0.00 O ATOM 248 CB PHE A 17 2.077 2.952 -0.082 1.00 0.00 C ATOM 249 CG PHE A 17 0.981 2.310 -0.900 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.274 1.758 -2.153 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.328 2.265 -0.404 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.259 1.164 -2.911 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.344 1.671 -1.164 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.050 1.118 -2.416 1.00 0.00 C ATOM 0 H PHE A 17 4.133 4.174 0.613 1.00 0.00 H new ATOM 0 HA PHE A 17 2.614 4.158 -1.782 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.945 2.295 -0.038 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.739 3.103 0.943 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.284 1.791 -2.535 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.554 2.688 0.564 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.485 0.741 -3.878 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.354 1.640 -0.784 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.832 0.656 -3.000 1.00 0.00 H new ATOM 264 N ALA A 18 1.303 5.894 0.693 1.00 0.00 N ATOM 265 CA ALA A 18 0.247 6.903 0.980 1.00 0.00 C ATOM 266 C ALA A 18 0.358 8.052 -0.026 1.00 0.00 C ATOM 267 O ALA A 18 -0.556 8.834 -0.196 1.00 0.00 O ATOM 268 CB ALA A 18 0.437 7.450 2.397 1.00 0.00 C ATOM 0 H ALA A 18 1.952 5.715 1.459 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.735 6.437 0.898 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.336 8.189 2.608 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.364 6.633 3.115 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.418 7.918 2.478 1.00 0.00 H new ATOM 274 N ASN A 19 1.478 8.162 -0.687 1.00 0.00 N ATOM 275 CA ASN A 19 1.659 9.259 -1.681 1.00 0.00 C ATOM 276 C ASN A 19 0.643 9.114 -2.822 1.00 0.00 C ATOM 277 O ASN A 19 0.153 10.091 -3.354 1.00 0.00 O ATOM 278 CB ASN A 19 3.076 9.187 -2.256 1.00 0.00 C ATOM 279 CG ASN A 19 3.380 10.474 -3.025 1.00 0.00 C ATOM 280 OD1 ASN A 19 3.372 11.550 -2.460 1.00 0.00 O ATOM 281 ND2 ASN A 19 3.652 10.409 -4.299 1.00 0.00 N ATOM 0 H ASN A 19 2.278 7.538 -0.581 1.00 0.00 H new ATOM 0 HA ASN A 19 1.504 10.218 -1.186 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.800 9.051 -1.452 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.168 8.325 -2.917 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.858 11.261 -4.821 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.659 9.506 -4.774 1.00 0.00 H new ATOM 288 N LEU A 20 0.331 7.906 -3.209 1.00 0.00 N ATOM 289 CA LEU A 20 -0.654 7.699 -4.317 1.00 0.00 C ATOM 290 C LEU A 20 -1.974 8.404 -3.983 1.00 0.00 C ATOM 291 O LEU A 20 -2.317 8.566 -2.831 1.00 0.00 O ATOM 292 CB LEU A 20 -0.917 6.202 -4.482 1.00 0.00 C ATOM 293 CG LEU A 20 0.399 5.470 -4.747 1.00 0.00 C ATOM 294 CD1 LEU A 20 0.129 3.969 -4.862 1.00 0.00 C ATOM 295 CD2 LEU A 20 1.015 5.979 -6.052 1.00 0.00 C ATOM 0 H LEU A 20 0.715 7.051 -2.807 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.247 8.113 -5.240 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.390 5.805 -3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.609 6.034 -5.307 1.00 0.00 H new ATOM 0 HG LEU A 20 1.090 5.655 -3.925 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.066 3.444 -5.051 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.309 3.606 -3.932 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.562 3.786 -5.685 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.953 5.456 -6.240 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.326 5.795 -6.876 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.206 7.049 -5.971 1.00 0.00 H new ATOM 307 N PRO A 21 -2.714 8.813 -4.984 1.00 0.00 N ATOM 308 CA PRO A 21 -4.023 9.501 -4.784 1.00 0.00 C ATOM 309 C PRO A 21 -4.863 8.835 -3.689 1.00 0.00 C ATOM 310 O PRO A 21 -4.869 7.629 -3.539 1.00 0.00 O ATOM 311 CB PRO A 21 -4.695 9.378 -6.152 1.00 0.00 C ATOM 312 CG PRO A 21 -3.563 9.422 -7.121 1.00 0.00 C ATOM 313 CD PRO A 21 -2.403 8.685 -6.440 1.00 0.00 C ATOM 0 HA PRO A 21 -3.906 10.533 -4.452 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.257 8.448 -6.238 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.399 10.192 -6.325 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -3.834 8.941 -8.061 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.289 10.450 -7.356 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.354 7.641 -6.750 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.442 9.136 -6.686 1.00 0.00 H new ATOM 321 N LEU A 22 -5.556 9.621 -2.914 1.00 0.00 N ATOM 322 CA LEU A 22 -6.382 9.064 -1.801 1.00 0.00 C ATOM 323 C LEU A 22 -7.402 8.050 -2.334 1.00 0.00 C ATOM 324 O LEU A 22 -7.690 7.058 -1.694 1.00 0.00 O ATOM 325 CB LEU A 22 -7.122 10.211 -1.108 1.00 0.00 C ATOM 326 CG LEU A 22 -7.889 9.675 0.101 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.902 9.145 1.140 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.718 10.805 0.715 1.00 0.00 C ATOM 0 H LEU A 22 -5.587 10.637 -3.003 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.725 8.555 -1.095 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.412 10.975 -0.791 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.811 10.686 -1.806 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.549 8.867 -0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.450 8.763 2.001 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.309 8.342 0.702 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.241 9.951 1.459 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.267 10.427 1.578 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.056 11.611 1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.423 11.183 -0.026 1.00 0.00 H new ATOM 340 N TRP A 23 -7.965 8.295 -3.483 1.00 0.00 N ATOM 341 CA TRP A 23 -8.979 7.350 -4.034 1.00 0.00 C ATOM 342 C TRP A 23 -8.292 6.134 -4.668 1.00 0.00 C ATOM 343 O TRP A 23 -8.816 5.038 -4.652 1.00 0.00 O ATOM 344 CB TRP A 23 -9.817 8.070 -5.093 1.00 0.00 C ATOM 345 CG TRP A 23 -8.967 8.369 -6.285 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.389 9.563 -6.546 1.00 0.00 C ATOM 347 CD2 TRP A 23 -8.592 7.483 -7.379 1.00 0.00 C ATOM 348 NE1 TRP A 23 -7.680 9.466 -7.731 1.00 0.00 N ATOM 349 CE2 TRP A 23 -7.775 8.204 -8.283 1.00 0.00 C ATOM 350 CE3 TRP A 23 -8.877 6.138 -7.672 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.260 7.611 -9.436 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -8.361 5.538 -8.832 1.00 0.00 C ATOM 353 CH2 TRP A 23 -7.554 6.273 -9.712 1.00 0.00 C ATOM 0 H TRP A 23 -7.768 9.109 -4.066 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.619 7.006 -3.222 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.665 7.450 -5.384 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.224 8.994 -4.683 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.468 10.447 -5.931 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.152 10.234 -8.146 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.497 5.562 -7.001 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.639 8.182 -10.110 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.587 4.504 -9.048 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.160 5.806 -10.602 1.00 0.00 H new ATOM 364 N ARG A 24 -7.133 6.319 -5.237 1.00 0.00 N ATOM 365 CA ARG A 24 -6.431 5.177 -5.894 1.00 0.00 C ATOM 366 C ARG A 24 -5.958 4.160 -4.851 1.00 0.00 C ATOM 367 O ARG A 24 -6.178 2.973 -4.990 1.00 0.00 O ATOM 368 CB ARG A 24 -5.219 5.699 -6.665 1.00 0.00 C ATOM 369 CG ARG A 24 -4.569 4.545 -7.429 1.00 0.00 C ATOM 370 CD ARG A 24 -3.400 5.073 -8.261 1.00 0.00 C ATOM 371 NE ARG A 24 -2.120 4.537 -7.718 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.036 4.586 -8.443 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.082 5.072 -9.653 1.00 0.00 N ATOM 374 NH2 ARG A 24 0.092 4.141 -7.961 1.00 0.00 N ATOM 0 H ARG A 24 -6.640 7.211 -5.276 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.128 4.688 -6.575 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.525 6.482 -7.358 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.501 6.145 -5.977 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.217 3.786 -6.730 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.303 4.066 -8.077 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.518 4.775 -9.303 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.388 6.163 -8.240 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.091 4.133 -6.782 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.965 5.414 -10.032 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.235 5.110 -10.220 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.126 3.755 -7.018 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.939 4.179 -8.528 1.00 0.00 H new ATOM 388 N GLN A 25 -5.295 4.604 -3.818 1.00 0.00 N ATOM 389 CA GLN A 25 -4.805 3.643 -2.785 1.00 0.00 C ATOM 390 C GLN A 25 -5.938 2.697 -2.377 1.00 0.00 C ATOM 391 O GLN A 25 -5.731 1.513 -2.202 1.00 0.00 O ATOM 392 CB GLN A 25 -4.298 4.411 -1.565 1.00 0.00 C ATOM 393 CG GLN A 25 -5.364 5.419 -1.119 1.00 0.00 C ATOM 394 CD GLN A 25 -4.820 6.250 0.044 1.00 0.00 C ATOM 395 OE1 GLN A 25 -4.068 7.183 -0.157 1.00 0.00 O ATOM 396 NE2 GLN A 25 -5.174 5.946 1.263 1.00 0.00 N ATOM 0 H GLN A 25 -5.072 5.584 -3.644 1.00 0.00 H new ATOM 0 HA GLN A 25 -3.986 3.055 -3.200 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.074 3.719 -0.753 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.370 4.929 -1.807 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.636 6.070 -1.950 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.270 4.896 -0.814 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.805 5.163 1.430 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.819 6.492 2.048 1.00 0.00 H new ATOM 405 N GLN A 26 -7.137 3.197 -2.232 1.00 0.00 N ATOM 406 CA GLN A 26 -8.271 2.293 -1.879 1.00 0.00 C ATOM 407 C GLN A 26 -8.511 1.337 -3.047 1.00 0.00 C ATOM 408 O GLN A 26 -8.848 0.183 -2.866 1.00 0.00 O ATOM 409 CB GLN A 26 -9.537 3.115 -1.626 1.00 0.00 C ATOM 410 CG GLN A 26 -9.355 3.967 -0.369 1.00 0.00 C ATOM 411 CD GLN A 26 -10.630 4.776 -0.109 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.518 4.816 -0.937 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.758 5.425 1.017 1.00 0.00 N ATOM 0 H GLN A 26 -7.379 4.182 -2.341 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.028 1.734 -0.976 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.744 3.755 -2.484 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.395 2.453 -1.507 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.136 3.329 0.487 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.505 4.638 -0.492 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.013 5.392 1.712 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.603 5.965 1.201 1.00 0.00 H new ATOM 422 N ASN A 27 -8.329 1.813 -4.247 1.00 0.00 N ATOM 423 CA ASN A 27 -8.531 0.946 -5.441 1.00 0.00 C ATOM 424 C ASN A 27 -7.499 -0.187 -5.430 1.00 0.00 C ATOM 425 O ASN A 27 -7.837 -1.348 -5.537 1.00 0.00 O ATOM 426 CB ASN A 27 -8.349 1.787 -6.709 1.00 0.00 C ATOM 427 CG ASN A 27 -8.781 0.977 -7.934 1.00 0.00 C ATOM 428 OD1 ASN A 27 -7.952 0.528 -8.701 1.00 0.00 O ATOM 429 ND2 ASN A 27 -10.050 0.767 -8.149 1.00 0.00 N ATOM 0 H ASN A 27 -8.047 2.771 -4.453 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.535 0.522 -5.421 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -8.940 2.700 -6.639 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.306 2.089 -6.810 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.347 0.226 -8.961 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -10.746 1.144 -7.505 1.00 0.00 H new ATOM 436 N LEU A 28 -6.242 0.146 -5.307 1.00 0.00 N ATOM 437 CA LEU A 28 -5.186 -0.907 -5.286 1.00 0.00 C ATOM 438 C LEU A 28 -5.279 -1.727 -3.996 1.00 0.00 C ATOM 439 O LEU A 28 -4.954 -2.898 -3.973 1.00 0.00 O ATOM 440 CB LEU A 28 -3.807 -0.244 -5.343 1.00 0.00 C ATOM 441 CG LEU A 28 -3.736 0.724 -6.524 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.309 1.263 -6.648 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.114 -0.010 -7.812 1.00 0.00 C ATOM 0 H LEU A 28 -5.901 1.103 -5.220 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.329 -1.562 -6.145 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.614 0.291 -4.413 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.033 -1.005 -5.440 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.429 1.549 -6.361 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.253 1.954 -7.489 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.036 1.785 -5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.620 0.434 -6.813 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.063 0.681 -8.653 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.421 -0.835 -7.978 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.128 -0.400 -7.724 1.00 0.00 H new ATOM 455 N ARG A 29 -5.692 -1.121 -2.917 1.00 0.00 N ATOM 456 CA ARG A 29 -5.776 -1.874 -1.632 1.00 0.00 C ATOM 457 C ARG A 29 -6.992 -2.805 -1.631 1.00 0.00 C ATOM 458 O ARG A 29 -6.896 -3.956 -1.253 1.00 0.00 O ATOM 459 CB ARG A 29 -5.878 -0.883 -0.469 1.00 0.00 C ATOM 460 CG ARG A 29 -4.500 -0.264 -0.214 1.00 0.00 C ATOM 461 CD ARG A 29 -4.593 0.740 0.936 1.00 0.00 C ATOM 462 NE ARG A 29 -5.558 1.815 0.575 1.00 0.00 N ATOM 463 CZ ARG A 29 -6.016 2.622 1.492 1.00 0.00 C ATOM 464 NH1 ARG A 29 -5.629 2.490 2.733 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.861 3.562 1.169 1.00 0.00 N ATOM 0 H ARG A 29 -5.974 -0.142 -2.868 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.878 -2.481 -1.519 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.603 -0.103 -0.702 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.234 -1.391 0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.779 -1.045 0.029 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.141 0.233 -1.115 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.916 0.237 1.848 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.612 1.169 1.139 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.862 1.921 -0.393 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.968 1.755 2.986 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.988 3.122 3.449 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.163 3.665 0.200 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.220 4.193 1.885 1.00 0.00 H new ATOM 479 N ARG A 30 -8.135 -2.332 -2.049 1.00 0.00 N ATOM 480 CA ARG A 30 -9.331 -3.223 -2.071 1.00 0.00 C ATOM 481 C ARG A 30 -9.136 -4.292 -3.148 1.00 0.00 C ATOM 482 O ARG A 30 -9.562 -5.421 -3.002 1.00 0.00 O ATOM 483 CB ARG A 30 -10.588 -2.404 -2.372 1.00 0.00 C ATOM 484 CG ARG A 30 -11.018 -1.649 -1.111 1.00 0.00 C ATOM 485 CD ARG A 30 -12.139 -0.669 -1.457 1.00 0.00 C ATOM 486 NE ARG A 30 -11.613 0.377 -2.380 1.00 0.00 N ATOM 487 CZ ARG A 30 -12.438 1.139 -3.042 1.00 0.00 C ATOM 488 NH1 ARG A 30 -13.727 0.984 -2.904 1.00 0.00 N ATOM 489 NH2 ARG A 30 -11.974 2.058 -3.844 1.00 0.00 N ATOM 0 H ARG A 30 -8.292 -1.378 -2.373 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.449 -3.700 -1.098 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.392 -1.700 -3.181 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.391 -3.060 -2.708 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.358 -2.353 -0.352 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.169 -1.111 -0.689 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.969 -1.199 -1.925 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.527 -0.207 -0.549 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.606 0.497 -2.494 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.090 0.266 -2.277 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.371 1.581 -3.423 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.967 2.179 -3.952 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.618 2.655 -4.363 1.00 0.00 H new ATOM 503 N GLU A 31 -8.482 -3.950 -4.225 1.00 0.00 N ATOM 504 CA GLU A 31 -8.246 -4.951 -5.305 1.00 0.00 C ATOM 505 C GLU A 31 -7.608 -6.202 -4.696 1.00 0.00 C ATOM 506 O GLU A 31 -7.732 -7.292 -5.217 1.00 0.00 O ATOM 507 CB GLU A 31 -7.290 -4.362 -6.347 1.00 0.00 C ATOM 508 CG GLU A 31 -7.192 -5.298 -7.551 1.00 0.00 C ATOM 509 CD GLU A 31 -6.156 -4.755 -8.536 1.00 0.00 C ATOM 510 OE1 GLU A 31 -5.575 -3.723 -8.244 1.00 0.00 O ATOM 511 OE2 GLU A 31 -5.959 -5.380 -9.565 1.00 0.00 O ATOM 0 H GLU A 31 -8.101 -3.021 -4.404 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.193 -5.207 -5.779 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.645 -3.382 -6.665 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.303 -4.217 -5.907 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.910 -6.299 -7.225 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.163 -5.384 -8.039 1.00 0.00 H new ATOM 518 N ARG A 32 -6.909 -6.043 -3.605 1.00 0.00 N ATOM 519 CA ARG A 32 -6.234 -7.211 -2.969 1.00 0.00 C ATOM 520 C ARG A 32 -6.952 -7.607 -1.674 1.00 0.00 C ATOM 521 O ARG A 32 -6.582 -8.564 -1.023 1.00 0.00 O ATOM 522 CB ARG A 32 -4.784 -6.842 -2.657 1.00 0.00 C ATOM 523 CG ARG A 32 -4.038 -6.556 -3.960 1.00 0.00 C ATOM 524 CD ARG A 32 -2.592 -6.174 -3.648 1.00 0.00 C ATOM 525 NE ARG A 32 -2.127 -5.151 -4.626 1.00 0.00 N ATOM 526 CZ ARG A 32 -2.238 -5.376 -5.907 1.00 0.00 C ATOM 527 NH1 ARG A 32 -2.749 -6.499 -6.331 1.00 0.00 N ATOM 528 NH2 ARG A 32 -1.837 -4.476 -6.764 1.00 0.00 N ATOM 0 H ARG A 32 -6.776 -5.153 -3.125 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.265 -8.057 -3.656 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.752 -5.967 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.298 -7.656 -2.119 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.062 -7.434 -4.605 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.529 -5.748 -4.503 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.519 -5.782 -2.633 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.953 -7.056 -3.696 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.722 -4.275 -4.295 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.062 -7.202 -5.661 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.835 -6.674 -7.332 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.437 -3.598 -6.432 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.923 -4.651 -7.765 1.00 0.00 H new ATOM 542 N GLY A 33 -7.971 -6.888 -1.290 1.00 0.00 N ATOM 543 CA GLY A 33 -8.699 -7.247 -0.036 1.00 0.00 C ATOM 544 C GLY A 33 -7.903 -6.776 1.184 1.00 0.00 C ATOM 545 O GLY A 33 -8.348 -6.892 2.308 1.00 0.00 O ATOM 0 H GLY A 33 -8.331 -6.072 -1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.687 -6.788 -0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.849 -8.326 0.011 1.00 0.00 H new ATOM 549 N LEU A 34 -6.729 -6.243 0.974 1.00 0.00 N ATOM 550 CA LEU A 34 -5.914 -5.764 2.128 1.00 0.00 C ATOM 551 C LEU A 34 -6.074 -4.250 2.276 1.00 0.00 C ATOM 552 O LEU A 34 -5.926 -3.504 1.328 1.00 0.00 O ATOM 553 CB LEU A 34 -4.440 -6.093 1.889 1.00 0.00 C ATOM 554 CG LEU A 34 -4.300 -7.565 1.495 1.00 0.00 C ATOM 555 CD1 LEU A 34 -2.825 -7.891 1.255 1.00 0.00 C ATOM 556 CD2 LEU A 34 -4.838 -8.446 2.624 1.00 0.00 C ATOM 0 H LEU A 34 -6.300 -6.119 0.057 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.256 -6.259 3.037 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.038 -5.456 1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.861 -5.891 2.790 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.867 -7.753 0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.725 -8.940 0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.439 -7.262 0.453 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.258 -7.704 2.167 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.739 -9.495 2.345 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.270 -8.257 3.535 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.889 -8.214 2.797 1.00 0.00 H new ATOM 568 N PHE A 35 -6.378 -3.789 3.456 1.00 0.00 N ATOM 569 CA PHE A 35 -6.557 -2.324 3.660 1.00 0.00 C ATOM 570 C PHE A 35 -6.700 -2.029 5.154 1.00 0.00 C ATOM 571 CB PHE A 35 -7.817 -1.865 2.924 1.00 0.00 C ATOM 572 CG PHE A 35 -9.038 -2.403 3.632 1.00 0.00 C ATOM 573 CD1 PHE A 35 -9.487 -3.701 3.364 1.00 0.00 C ATOM 574 CD2 PHE A 35 -9.721 -1.603 4.558 1.00 0.00 C ATOM 575 CE1 PHE A 35 -10.620 -4.199 4.019 1.00 0.00 C ATOM 576 CE2 PHE A 35 -10.852 -2.102 5.213 1.00 0.00 C ATOM 577 CZ PHE A 35 -11.302 -3.400 4.944 1.00 0.00 C ATOM 0 H PHE A 35 -6.510 -4.363 4.289 1.00 0.00 H new ATOM 0 HA PHE A 35 -5.690 -1.791 3.270 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.854 -0.776 2.889 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.797 -2.217 1.893 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -8.960 -4.319 2.652 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -9.374 -0.602 4.766 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -10.968 -5.200 3.810 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -11.378 -1.485 5.927 1.00 0.00 H new ATOM 0 HZ PHE A 35 -12.175 -3.785 5.450 1.00 0.00 H new TER 587 PHE A 35