USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 284 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+ -169:sc= 0.114 (180deg=0.0683) USER MOD Single : A 4 ASN :FLIP amide:sc= -1.2 F(o=-3.9,f=-1.2) USER MOD Single : A 5 THR OG1 : rot 172:sc= -5! USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0756 F(o=-1.7,f=-0.076) USER MOD Single : A 13 THR OG1 : rot 89:sc= 1.24 USER MOD Single : A 18 THR OG1 : rot 108:sc= -9.44! USER MOD Single : A 22 MET CE :methyl 149:sc= -1.39 (180deg=-2.64!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.49 F(o=-1.3,f=-0.49) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.764 14.418 -10.851 1.00 0.00 N ATOM 2 CA MET A 1 5.055 15.712 -10.180 1.00 0.00 C ATOM 3 C MET A 1 6.503 15.746 -9.699 1.00 0.00 C ATOM 4 O MET A 1 6.847 15.129 -8.691 1.00 0.00 O ATOM 5 CB MET A 1 4.078 15.875 -9.005 1.00 0.00 C ATOM 6 CG MET A 1 4.158 17.218 -8.282 1.00 0.00 C ATOM 7 SD MET A 1 5.720 17.492 -7.423 1.00 0.00 S ATOM 8 CE MET A 1 5.436 19.111 -6.713 1.00 0.00 C ATOM 0 H1 MET A 1 3.845 14.476 -11.334 1.00 0.00 H new ATOM 0 H2 MET A 1 5.509 14.213 -11.547 1.00 0.00 H new ATOM 0 H3 MET A 1 4.734 13.658 -10.142 1.00 0.00 H new ATOM 0 HA MET A 1 4.925 16.538 -10.879 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.062 15.738 -9.375 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.264 15.079 -8.284 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.007 18.019 -9.006 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.342 17.281 -7.562 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.316 19.420 -6.149 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.245 19.829 -7.510 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.574 19.070 -6.047 1.00 0.00 H new ATOM 20 N GLY A 2 7.347 16.470 -10.428 1.00 0.00 N ATOM 21 CA GLY A 2 8.747 16.571 -10.059 1.00 0.00 C ATOM 22 C GLY A 2 9.600 15.497 -10.704 1.00 0.00 C ATOM 23 O GLY A 2 10.668 15.786 -11.245 1.00 0.00 O ATOM 0 H GLY A 2 7.086 16.988 -11.267 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.125 17.552 -10.348 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.839 16.500 -8.975 1.00 0.00 H new ATOM 27 N ILE A 3 9.133 14.254 -10.644 1.00 0.00 N ATOM 28 CA ILE A 3 9.865 13.134 -11.225 1.00 0.00 C ATOM 29 C ILE A 3 8.910 12.044 -11.707 1.00 0.00 C ATOM 30 O ILE A 3 7.698 12.252 -11.770 1.00 0.00 O ATOM 31 CB ILE A 3 10.863 12.525 -10.213 1.00 0.00 C ATOM 32 CG1 ILE A 3 10.126 11.964 -8.992 1.00 0.00 C ATOM 33 CG2 ILE A 3 11.881 13.569 -9.784 1.00 0.00 C ATOM 34 CD1 ILE A 3 9.362 13.008 -8.205 1.00 0.00 C ATOM 0 H ILE A 3 8.252 13.997 -10.199 1.00 0.00 H new ATOM 0 HA ILE A 3 10.421 13.526 -12.076 1.00 0.00 H new ATOM 0 HB ILE A 3 11.388 11.704 -10.701 1.00 0.00 H new ATOM 0 HG12 ILE A 3 9.432 11.191 -9.322 1.00 0.00 H new ATOM 0 HG13 ILE A 3 10.849 11.483 -8.333 1.00 0.00 H new ATOM 0 HG21 ILE A 3 12.577 13.127 -9.072 1.00 0.00 H new ATOM 0 HG22 ILE A 3 12.430 13.922 -10.657 1.00 0.00 H new ATOM 0 HG23 ILE A 3 11.366 14.408 -9.315 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.867 12.534 -7.357 1.00 0.00 H new ATOM 0 HD12 ILE A 3 10.053 13.769 -7.843 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.614 13.473 -8.848 1.00 0.00 H new ATOM 46 N ASN A 4 9.465 10.884 -12.050 1.00 0.00 N ATOM 47 CA ASN A 4 8.668 9.757 -12.529 1.00 0.00 C ATOM 48 C ASN A 4 7.662 9.290 -11.463 1.00 0.00 C ATOM 49 O ASN A 4 6.891 10.098 -10.947 1.00 0.00 O ATOM 50 CB ASN A 4 9.598 8.615 -12.974 1.00 0.00 C ATOM 51 CG ASN A 4 10.536 8.104 -11.880 1.00 0.00 C ATOM 52 OD1 ASN A 4 10.462 8.670 -10.675 1.00 0.00 O flip ATOM 53 ND2 ASN A 4 11.329 7.194 -12.123 1.00 0.00 N flip ATOM 0 H ASN A 4 10.467 10.699 -12.005 1.00 0.00 H new ATOM 0 HA ASN A 4 8.084 10.080 -13.391 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.989 7.785 -13.331 1.00 0.00 H new ATOM 0 HB3 ASN A 4 10.196 8.958 -13.818 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.362 6.781 -13.055 1.00 0.00 H new ATOM 0 HD22 ASN A 4 11.953 6.853 -11.392 1.00 0.00 H new ATOM 60 N THR A 5 7.662 7.992 -11.139 1.00 0.00 N ATOM 61 CA THR A 5 6.744 7.440 -10.140 1.00 0.00 C ATOM 62 C THR A 5 5.315 7.928 -10.350 1.00 0.00 C ATOM 63 O THR A 5 5.001 8.566 -11.355 1.00 0.00 O ATOM 64 CB THR A 5 7.214 7.783 -8.722 1.00 0.00 C ATOM 65 OG1 THR A 5 6.297 7.307 -7.755 1.00 0.00 O ATOM 66 CG2 THR A 5 7.405 9.266 -8.482 1.00 0.00 C ATOM 0 H THR A 5 8.289 7.304 -11.556 1.00 0.00 H new ATOM 0 HA THR A 5 6.749 6.357 -10.264 1.00 0.00 H new ATOM 0 HB THR A 5 8.183 7.293 -8.625 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.678 7.421 -6.859 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.738 9.429 -7.457 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.154 9.653 -9.173 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.460 9.785 -8.643 1.00 0.00 H new ATOM 74 N ARG A 6 4.459 7.616 -9.387 1.00 0.00 N ATOM 75 CA ARG A 6 3.054 8.010 -9.444 1.00 0.00 C ATOM 76 C ARG A 6 2.725 8.992 -8.318 1.00 0.00 C ATOM 77 O ARG A 6 1.578 9.103 -7.898 1.00 0.00 O ATOM 78 CB ARG A 6 2.160 6.772 -9.371 1.00 0.00 C ATOM 79 CG ARG A 6 2.487 5.729 -10.427 1.00 0.00 C ATOM 80 CD ARG A 6 2.338 6.294 -11.832 1.00 0.00 C ATOM 81 NE ARG A 6 2.667 5.309 -12.860 1.00 0.00 N ATOM 82 CZ ARG A 6 1.996 4.174 -13.047 1.00 0.00 C ATOM 83 NH1 ARG A 6 0.911 3.907 -12.331 1.00 0.00 N ATOM 84 NH2 ARG A 6 2.400 3.312 -13.969 1.00 0.00 N ATOM 0 H ARG A 6 4.713 7.088 -8.552 1.00 0.00 H new ATOM 0 HA ARG A 6 2.867 8.514 -10.392 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.256 6.321 -8.383 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.119 7.077 -9.482 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.507 5.371 -10.284 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.828 4.869 -10.307 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.314 6.639 -11.976 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.986 7.163 -11.943 1.00 0.00 H new ATOM 0 HE ARG A 6 3.460 5.503 -13.472 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.585 4.574 -11.631 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.403 3.035 -12.481 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.224 3.518 -14.534 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.887 2.442 -14.114 1.00 0.00 H new ATOM 98 N GLU A 7 3.759 9.709 -7.854 1.00 0.00 N ATOM 99 CA GLU A 7 3.642 10.711 -6.782 1.00 0.00 C ATOM 100 C GLU A 7 2.301 10.656 -6.050 1.00 0.00 C ATOM 101 O GLU A 7 1.275 11.076 -6.583 1.00 0.00 O ATOM 102 CB GLU A 7 3.875 12.121 -7.342 1.00 0.00 C ATOM 103 CG GLU A 7 2.897 12.536 -8.434 1.00 0.00 C ATOM 104 CD GLU A 7 2.956 11.641 -9.657 1.00 0.00 C ATOM 105 OE1 GLU A 7 4.037 11.554 -10.278 1.00 0.00 O ATOM 106 OE2 GLU A 7 1.923 11.025 -9.991 1.00 0.00 O ATOM 0 H GLU A 7 4.708 9.610 -8.214 1.00 0.00 H new ATOM 0 HA GLU A 7 4.412 10.470 -6.049 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.812 12.838 -6.524 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.889 12.178 -7.739 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.884 12.524 -8.031 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.109 13.563 -8.732 1.00 0.00 H new ATOM 113 N LEU A 8 2.328 10.137 -4.819 1.00 0.00 N ATOM 114 CA LEU A 8 1.132 10.012 -3.976 1.00 0.00 C ATOM 115 C LEU A 8 0.394 8.716 -4.279 1.00 0.00 C ATOM 116 O LEU A 8 -0.127 8.056 -3.379 1.00 0.00 O ATOM 117 CB LEU A 8 0.200 11.227 -4.148 1.00 0.00 C ATOM 118 CG LEU A 8 -1.007 11.296 -3.201 1.00 0.00 C ATOM 119 CD1 LEU A 8 -1.763 12.599 -3.409 1.00 0.00 C ATOM 120 CD2 LEU A 8 -1.945 10.114 -3.409 1.00 0.00 C ATOM 0 H LEU A 8 3.180 9.791 -4.377 1.00 0.00 H new ATOM 0 HA LEU A 8 1.456 9.986 -2.936 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.791 12.133 -4.016 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.169 11.233 -5.174 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.631 11.255 -2.179 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.617 12.636 -2.732 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.101 13.440 -3.205 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.114 12.655 -4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.788 10.194 -2.723 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.311 10.116 -4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.408 9.185 -3.217 1.00 0.00 H new ATOM 132 N PHE A 9 0.368 8.357 -5.546 1.00 0.00 N ATOM 133 CA PHE A 9 -0.292 7.136 -5.987 1.00 0.00 C ATOM 134 C PHE A 9 0.423 5.902 -5.459 1.00 0.00 C ATOM 135 O PHE A 9 -0.208 4.900 -5.118 1.00 0.00 O ATOM 136 CB PHE A 9 -0.387 7.100 -7.516 1.00 0.00 C ATOM 137 CG PHE A 9 -1.367 8.088 -8.088 1.00 0.00 C ATOM 138 CD1 PHE A 9 -1.225 9.448 -7.864 1.00 0.00 C ATOM 139 CD2 PHE A 9 -2.436 7.649 -8.854 1.00 0.00 C ATOM 140 CE1 PHE A 9 -2.130 10.350 -8.392 1.00 0.00 C ATOM 141 CE2 PHE A 9 -3.344 8.546 -9.383 1.00 0.00 C ATOM 142 CZ PHE A 9 -3.190 9.898 -9.152 1.00 0.00 C ATOM 0 H PHE A 9 0.799 8.896 -6.297 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.303 7.132 -5.579 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.599 7.296 -7.936 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.673 6.096 -7.829 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.398 9.808 -7.270 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.561 6.592 -9.040 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.008 11.408 -8.210 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.173 8.190 -9.976 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.898 10.601 -9.565 1.00 0.00 H new ATOM 152 N LEU A 10 1.735 5.992 -5.376 1.00 0.00 N ATOM 153 CA LEU A 10 2.544 4.889 -4.869 1.00 0.00 C ATOM 154 C LEU A 10 2.609 4.923 -3.349 1.00 0.00 C ATOM 155 O LEU A 10 2.155 3.995 -2.683 1.00 0.00 O ATOM 156 CB LEU A 10 3.960 4.927 -5.449 1.00 0.00 C ATOM 157 CG LEU A 10 4.047 4.779 -6.967 1.00 0.00 C ATOM 158 CD1 LEU A 10 5.499 4.757 -7.418 1.00 0.00 C ATOM 159 CD2 LEU A 10 3.324 3.522 -7.423 1.00 0.00 C ATOM 0 H LEU A 10 2.269 6.816 -5.652 1.00 0.00 H new ATOM 0 HA LEU A 10 2.067 3.961 -5.184 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.426 5.870 -5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.545 4.131 -4.989 1.00 0.00 H new ATOM 0 HG LEU A 10 3.559 5.639 -7.426 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.542 4.651 -8.502 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.985 5.688 -7.125 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.012 3.917 -6.951 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.397 3.433 -8.507 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.781 2.650 -6.956 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.275 3.580 -7.133 1.00 0.00 H new ATOM 171 N ASN A 11 3.175 6.003 -2.807 1.00 0.00 N ATOM 172 CA ASN A 11 3.303 6.168 -1.358 1.00 0.00 C ATOM 173 C ASN A 11 2.029 5.729 -0.641 1.00 0.00 C ATOM 174 O ASN A 11 2.079 5.178 0.460 1.00 0.00 O ATOM 175 CB ASN A 11 3.614 7.629 -1.015 1.00 0.00 C ATOM 176 CG ASN A 11 4.931 8.129 -1.598 1.00 0.00 C ATOM 177 OD1 ASN A 11 5.681 7.256 -2.270 1.00 0.00 O flip ATOM 178 ND2 ASN A 11 5.280 9.297 -1.432 1.00 0.00 N flip ATOM 0 H ASN A 11 3.553 6.778 -3.352 1.00 0.00 H new ATOM 0 HA ASN A 11 4.124 5.536 -1.020 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.803 8.259 -1.380 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.641 7.741 0.069 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.682 9.939 -0.912 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.168 9.623 -1.814 1.00 0.00 H new ATOM 185 N PHE A 12 0.892 5.968 -1.282 1.00 0.00 N ATOM 186 CA PHE A 12 -0.397 5.594 -0.718 1.00 0.00 C ATOM 187 C PHE A 12 -0.644 4.096 -0.898 1.00 0.00 C ATOM 188 O PHE A 12 -0.804 3.363 0.076 1.00 0.00 O ATOM 189 CB PHE A 12 -1.515 6.394 -1.393 1.00 0.00 C ATOM 190 CG PHE A 12 -2.893 6.160 -0.823 1.00 0.00 C ATOM 191 CD1 PHE A 12 -3.088 5.350 0.289 1.00 0.00 C ATOM 192 CD2 PHE A 12 -3.996 6.766 -1.403 1.00 0.00 C ATOM 193 CE1 PHE A 12 -4.355 5.152 0.805 1.00 0.00 C ATOM 194 CE2 PHE A 12 -5.264 6.570 -0.890 1.00 0.00 C ATOM 195 CZ PHE A 12 -5.444 5.760 0.215 1.00 0.00 C ATOM 0 H PHE A 12 0.837 6.420 -2.195 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.390 5.820 0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.281 7.456 -1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.529 6.147 -2.455 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.240 4.870 0.755 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.863 7.400 -2.267 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.493 4.521 1.671 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.114 7.050 -1.352 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.435 5.603 0.616 1.00 0.00 H new ATOM 205 N THR A 13 -0.676 3.652 -2.152 1.00 0.00 N ATOM 206 CA THR A 13 -0.910 2.244 -2.462 1.00 0.00 C ATOM 207 C THR A 13 0.109 1.334 -1.774 1.00 0.00 C ATOM 208 O THR A 13 -0.159 0.154 -1.550 1.00 0.00 O ATOM 209 CB THR A 13 -0.865 2.024 -3.975 1.00 0.00 C ATOM 210 OG1 THR A 13 -1.842 2.815 -4.626 1.00 0.00 O ATOM 211 CG2 THR A 13 -1.100 0.583 -4.380 1.00 0.00 C ATOM 0 H THR A 13 -0.543 4.247 -2.970 1.00 0.00 H new ATOM 0 HA THR A 13 -1.899 1.984 -2.084 1.00 0.00 H new ATOM 0 HB THR A 13 0.143 2.310 -4.277 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.461 3.691 -4.846 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.055 0.498 -5.466 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.333 -0.050 -3.934 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.082 0.263 -4.032 1.00 0.00 H new ATOM 219 N ILE A 14 1.271 1.881 -1.434 1.00 0.00 N ATOM 220 CA ILE A 14 2.306 1.097 -0.772 1.00 0.00 C ATOM 221 C ILE A 14 2.086 1.077 0.724 1.00 0.00 C ATOM 222 O ILE A 14 1.647 0.078 1.288 1.00 0.00 O ATOM 223 CB ILE A 14 3.734 1.607 -1.105 1.00 0.00 C ATOM 224 CG1 ILE A 14 4.790 0.786 -0.362 1.00 0.00 C ATOM 225 CG2 ILE A 14 3.904 3.088 -0.814 1.00 0.00 C ATOM 226 CD1 ILE A 14 4.743 -0.692 -0.680 1.00 0.00 C ATOM 0 H ILE A 14 1.518 2.856 -1.604 1.00 0.00 H new ATOM 0 HA ILE A 14 2.229 0.079 -1.154 1.00 0.00 H new ATOM 0 HB ILE A 14 3.876 1.475 -2.178 1.00 0.00 H new ATOM 0 HG12 ILE A 14 5.779 1.171 -0.611 1.00 0.00 H new ATOM 0 HG13 ILE A 14 4.655 0.923 0.711 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.920 3.394 -1.064 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.195 3.660 -1.413 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.719 3.274 0.244 1.00 0.00 H new ATOM 0 HD11 ILE A 14 5.520 -1.210 -0.117 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.767 -1.093 -0.405 1.00 0.00 H new ATOM 0 HD13 ILE A 14 4.908 -0.840 -1.747 1.00 0.00 H new ATOM 238 N VAL A 15 2.366 2.196 1.343 1.00 0.00 N ATOM 239 CA VAL A 15 2.187 2.356 2.783 1.00 0.00 C ATOM 240 C VAL A 15 0.826 1.818 3.218 1.00 0.00 C ATOM 241 O VAL A 15 0.652 1.381 4.356 1.00 0.00 O ATOM 242 CB VAL A 15 2.284 3.834 3.194 1.00 0.00 C ATOM 243 CG1 VAL A 15 2.085 3.995 4.695 1.00 0.00 C ATOM 244 CG2 VAL A 15 3.618 4.427 2.761 1.00 0.00 C ATOM 0 H VAL A 15 2.725 3.027 0.873 1.00 0.00 H new ATOM 0 HA VAL A 15 2.982 1.793 3.272 1.00 0.00 H new ATOM 0 HB VAL A 15 1.487 4.379 2.687 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.158 5.050 4.961 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.101 3.618 4.974 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.853 3.433 5.226 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.666 5.474 3.062 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.431 3.876 3.233 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.713 4.356 1.677 1.00 0.00 H new ATOM 254 N LEU A 16 -0.131 1.842 2.300 1.00 0.00 N ATOM 255 CA LEU A 16 -1.464 1.342 2.587 1.00 0.00 C ATOM 256 C LEU A 16 -1.458 -0.178 2.534 1.00 0.00 C ATOM 257 O LEU A 16 -1.623 -0.843 3.553 1.00 0.00 O ATOM 258 CB LEU A 16 -2.488 1.918 1.599 1.00 0.00 C ATOM 259 CG LEU A 16 -3.950 1.525 1.845 1.00 0.00 C ATOM 260 CD1 LEU A 16 -4.154 0.025 1.683 1.00 0.00 C ATOM 261 CD2 LEU A 16 -4.392 1.973 3.230 1.00 0.00 C ATOM 0 H LEU A 16 -0.007 2.202 1.354 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.755 1.662 3.588 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.415 3.005 1.623 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.211 1.602 0.593 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.563 2.029 1.098 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.200 -0.222 1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.881 -0.272 0.670 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.527 -0.507 2.399 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.432 1.687 3.390 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.765 1.497 3.984 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.297 3.056 3.310 1.00 0.00 H new ATOM 273 N ILE A 17 -1.238 -0.737 1.349 1.00 0.00 N ATOM 274 CA ILE A 17 -1.188 -2.182 1.205 1.00 0.00 C ATOM 275 C ILE A 17 -0.158 -2.776 2.161 1.00 0.00 C ATOM 276 O ILE A 17 -0.210 -3.960 2.501 1.00 0.00 O ATOM 277 CB ILE A 17 -0.846 -2.568 -0.243 1.00 0.00 C ATOM 278 CG1 ILE A 17 -1.897 -1.986 -1.187 1.00 0.00 C ATOM 279 CG2 ILE A 17 -0.768 -4.082 -0.393 1.00 0.00 C ATOM 280 CD1 ILE A 17 -1.563 -2.175 -2.644 1.00 0.00 C ATOM 0 H ILE A 17 -1.093 -0.216 0.484 1.00 0.00 H new ATOM 0 HA ILE A 17 -2.170 -2.585 1.451 1.00 0.00 H new ATOM 0 HB ILE A 17 0.130 -2.157 -0.500 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.860 -2.453 -0.979 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.008 -0.921 -0.983 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.525 -4.333 -1.425 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.005 -4.474 0.268 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.729 -4.524 -0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.351 -1.738 -3.258 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.616 -1.684 -2.867 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.480 -3.240 -2.863 1.00 0.00 H new ATOM 292 N THR A 18 0.768 -1.933 2.599 1.00 0.00 N ATOM 293 CA THR A 18 1.810 -2.329 3.517 1.00 0.00 C ATOM 294 C THR A 18 1.299 -2.382 4.954 1.00 0.00 C ATOM 295 O THR A 18 1.529 -3.361 5.662 1.00 0.00 O ATOM 296 CB THR A 18 2.962 -1.342 3.402 1.00 0.00 C ATOM 297 OG1 THR A 18 2.496 -0.032 3.564 1.00 0.00 O ATOM 298 CG2 THR A 18 3.708 -1.429 2.088 1.00 0.00 C ATOM 0 H THR A 18 0.811 -0.952 2.322 1.00 0.00 H new ATOM 0 HA THR A 18 2.148 -3.332 3.257 1.00 0.00 H new ATOM 0 HB THR A 18 3.661 -1.611 4.194 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.789 0.314 4.433 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.515 -0.696 2.078 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.125 -2.429 1.972 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.022 -1.224 1.266 1.00 0.00 H new ATOM 306 N VAL A 19 0.608 -1.328 5.395 1.00 0.00 N ATOM 307 CA VAL A 19 0.090 -1.294 6.761 1.00 0.00 C ATOM 308 C VAL A 19 -0.678 -2.576 7.040 1.00 0.00 C ATOM 309 O VAL A 19 -0.461 -3.246 8.048 1.00 0.00 O ATOM 310 CB VAL A 19 -0.819 -0.069 7.007 1.00 0.00 C ATOM 311 CG1 VAL A 19 -2.203 -0.237 6.409 1.00 0.00 C ATOM 312 CG2 VAL A 19 -0.898 0.260 8.489 1.00 0.00 C ATOM 0 H VAL A 19 0.398 -0.501 4.836 1.00 0.00 H new ATOM 0 HA VAL A 19 0.938 -1.209 7.440 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.358 0.773 6.490 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.798 0.653 6.612 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.119 -0.379 5.332 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.688 -1.106 6.853 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.544 1.126 8.636 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.307 -0.593 9.030 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.100 0.484 8.866 1.00 0.00 H new ATOM 322 N ILE A 20 -1.552 -2.918 6.106 1.00 0.00 N ATOM 323 CA ILE A 20 -2.338 -4.147 6.213 1.00 0.00 C ATOM 324 C ILE A 20 -1.423 -5.374 6.202 1.00 0.00 C ATOM 325 O ILE A 20 -1.179 -5.987 7.239 1.00 0.00 O ATOM 326 CB ILE A 20 -3.393 -4.302 5.092 1.00 0.00 C ATOM 327 CG1 ILE A 20 -4.558 -3.315 5.249 1.00 0.00 C ATOM 328 CG2 ILE A 20 -3.927 -5.729 5.042 1.00 0.00 C ATOM 329 CD1 ILE A 20 -4.192 -1.868 5.037 1.00 0.00 C ATOM 0 H ILE A 20 -1.738 -2.368 5.267 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.872 -4.074 7.161 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.888 -4.074 4.153 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.342 -3.584 4.542 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.978 -3.426 6.249 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.667 -5.813 4.246 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.105 -6.418 4.848 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.391 -5.978 5.997 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.077 -1.246 5.168 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.432 -1.575 5.761 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.802 -1.736 4.028 1.00 0.00 H new ATOM 341 N LEU A 21 -0.930 -5.725 5.013 1.00 0.00 N ATOM 342 CA LEU A 21 -0.050 -6.884 4.837 1.00 0.00 C ATOM 343 C LEU A 21 0.988 -6.981 5.940 1.00 0.00 C ATOM 344 O LEU A 21 1.394 -8.073 6.327 1.00 0.00 O ATOM 345 CB LEU A 21 0.623 -6.813 3.477 1.00 0.00 C ATOM 346 CG LEU A 21 -0.358 -6.801 2.316 1.00 0.00 C ATOM 347 CD1 LEU A 21 0.358 -6.531 1.002 1.00 0.00 C ATOM 348 CD2 LEU A 21 -1.120 -8.113 2.239 1.00 0.00 C ATOM 0 H LEU A 21 -1.127 -5.219 4.150 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.663 -7.784 4.893 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.239 -5.915 3.431 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.294 -7.665 3.367 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.071 -5.996 2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.366 -6.528 0.187 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.854 -5.562 1.051 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.100 -7.310 0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.816 -8.081 1.401 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.417 -8.934 2.096 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.674 -8.267 3.165 1.00 0.00 H new ATOM 360 N MET A 22 1.400 -5.847 6.468 1.00 0.00 N ATOM 361 CA MET A 22 2.361 -5.854 7.549 1.00 0.00 C ATOM 362 C MET A 22 1.642 -6.134 8.858 1.00 0.00 C ATOM 363 O MET A 22 2.035 -7.020 9.623 1.00 0.00 O ATOM 364 CB MET A 22 3.117 -4.524 7.620 1.00 0.00 C ATOM 365 CG MET A 22 3.999 -4.258 6.410 1.00 0.00 C ATOM 366 SD MET A 22 4.842 -2.666 6.501 1.00 0.00 S ATOM 367 CE MET A 22 5.762 -2.683 4.966 1.00 0.00 C ATOM 0 H MET A 22 1.090 -4.922 6.171 1.00 0.00 H new ATOM 0 HA MET A 22 3.095 -6.639 7.366 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.397 -3.712 7.720 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.735 -4.515 8.518 1.00 0.00 H new ATOM 0 HG2 MET A 22 4.740 -5.053 6.324 1.00 0.00 H new ATOM 0 HG3 MET A 22 3.390 -4.291 5.507 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.874 -1.663 4.597 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.747 -3.117 5.137 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.226 -3.279 4.227 1.00 0.00 H new ATOM 377 N TRP A 23 0.566 -5.389 9.088 1.00 0.00 N ATOM 378 CA TRP A 23 -0.236 -5.535 10.285 1.00 0.00 C ATOM 379 C TRP A 23 -0.890 -6.898 10.346 1.00 0.00 C ATOM 380 O TRP A 23 -1.343 -7.321 11.409 1.00 0.00 O ATOM 381 CB TRP A 23 -1.300 -4.438 10.354 1.00 0.00 C ATOM 382 CG TRP A 23 -2.156 -4.516 11.581 1.00 0.00 C ATOM 383 CD1 TRP A 23 -1.740 -4.420 12.877 1.00 0.00 C ATOM 384 CD2 TRP A 23 -3.574 -4.711 11.628 1.00 0.00 C ATOM 385 NE1 TRP A 23 -2.813 -4.541 13.728 1.00 0.00 N ATOM 386 CE2 TRP A 23 -3.949 -4.721 12.984 1.00 0.00 C ATOM 387 CE3 TRP A 23 -4.562 -4.878 10.654 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -5.271 -4.891 13.390 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -5.873 -5.047 11.058 1.00 0.00 C ATOM 390 CH2 TRP A 23 -6.217 -5.051 12.415 1.00 0.00 C ATOM 0 H TRP A 23 0.230 -4.670 8.447 1.00 0.00 H new ATOM 0 HA TRP A 23 0.429 -5.439 11.143 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.810 -3.465 10.323 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.936 -4.503 9.471 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.717 -4.271 13.189 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.770 -4.503 14.746 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.306 -4.875 9.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.539 -4.896 14.436 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.645 -5.178 10.314 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.251 -5.183 12.698 1.00 0.00 H new ATOM 401 N LEU A 24 -0.932 -7.600 9.218 1.00 0.00 N ATOM 402 CA LEU A 24 -1.529 -8.921 9.215 1.00 0.00 C ATOM 403 C LEU A 24 -0.675 -9.964 8.489 1.00 0.00 C ATOM 404 O LEU A 24 -0.447 -11.040 9.044 1.00 0.00 O ATOM 405 CB LEU A 24 -2.993 -8.899 8.733 1.00 0.00 C ATOM 406 CG LEU A 24 -3.263 -8.355 7.329 1.00 0.00 C ATOM 407 CD1 LEU A 24 -2.697 -9.279 6.267 1.00 0.00 C ATOM 408 CD2 LEU A 24 -4.757 -8.156 7.123 1.00 0.00 C ATOM 0 H LEU A 24 -0.569 -7.283 8.319 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.555 -9.245 10.255 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.378 -9.918 8.780 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.572 -8.306 9.441 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.763 -7.391 7.234 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.904 -8.867 5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.620 -9.373 6.403 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.161 -10.262 6.355 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.938 -7.768 6.120 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.271 -9.110 7.241 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.135 -7.447 7.860 1.00 0.00 H new ATOM 420 N LEU A 25 -0.166 -9.684 7.284 1.00 0.00 N ATOM 421 CA LEU A 25 0.678 -10.685 6.632 1.00 0.00 C ATOM 422 C LEU A 25 2.091 -10.693 7.219 1.00 0.00 C ATOM 423 O LEU A 25 2.917 -11.518 6.830 1.00 0.00 O ATOM 424 CB LEU A 25 0.745 -10.524 5.106 1.00 0.00 C ATOM 425 CG LEU A 25 -0.545 -10.845 4.350 1.00 0.00 C ATOM 426 CD1 LEU A 25 -0.294 -10.838 2.851 1.00 0.00 C ATOM 427 CD2 LEU A 25 -1.109 -12.187 4.794 1.00 0.00 C ATOM 0 H LEU A 25 -0.314 -8.819 6.764 1.00 0.00 H new ATOM 0 HA LEU A 25 0.201 -11.644 6.833 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.032 -9.497 4.879 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.538 -11.168 4.725 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.281 -10.075 4.581 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.221 -11.068 2.326 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.061 -9.854 2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.458 -11.587 2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.027 -12.396 4.244 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.380 -12.972 4.595 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.325 -12.155 5.862 1.00 0.00 H new ATOM 439 N VAL A 26 2.377 -9.785 8.162 1.00 0.00 N ATOM 440 CA VAL A 26 3.695 -9.737 8.776 1.00 0.00 C ATOM 441 C VAL A 26 3.623 -9.835 10.292 1.00 0.00 C ATOM 442 O VAL A 26 4.559 -10.306 10.937 1.00 0.00 O ATOM 443 CB VAL A 26 4.450 -8.457 8.392 1.00 0.00 C ATOM 444 CG1 VAL A 26 5.819 -8.412 9.059 1.00 0.00 C ATOM 445 CG2 VAL A 26 4.583 -8.353 6.879 1.00 0.00 C ATOM 0 H VAL A 26 1.719 -9.086 8.507 1.00 0.00 H new ATOM 0 HA VAL A 26 4.237 -10.602 8.395 1.00 0.00 H new ATOM 0 HB VAL A 26 3.876 -7.601 8.747 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.334 -7.496 8.771 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.697 -8.435 10.142 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.407 -9.273 8.742 1.00 0.00 H new ATOM 0 HG21 VAL A 26 5.121 -7.440 6.623 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.132 -9.216 6.502 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.591 -8.329 6.427 1.00 0.00 H new ATOM 455 N ARG A 27 2.516 -9.375 10.851 1.00 0.00 N ATOM 456 CA ARG A 27 2.315 -9.394 12.305 1.00 0.00 C ATOM 457 C ARG A 27 2.848 -10.681 12.935 1.00 0.00 C ATOM 458 O ARG A 27 3.351 -10.667 14.058 1.00 0.00 O ATOM 459 CB ARG A 27 0.835 -9.241 12.653 1.00 0.00 C ATOM 460 CG ARG A 27 -0.030 -10.376 12.132 1.00 0.00 C ATOM 461 CD ARG A 27 -1.501 -10.238 12.523 1.00 0.00 C ATOM 462 NE ARG A 27 -1.711 -10.229 13.974 1.00 0.00 N ATOM 463 CZ ARG A 27 -1.420 -9.200 14.771 1.00 0.00 C ATOM 464 NH1 ARG A 27 -1.100 -8.020 14.256 1.00 0.00 N ATOM 465 NH2 ARG A 27 -1.508 -9.337 16.086 1.00 0.00 N ATOM 0 H ARG A 27 1.736 -8.981 10.325 1.00 0.00 H new ATOM 0 HA ARG A 27 2.874 -8.551 12.711 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.729 -9.181 13.736 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.469 -8.299 12.245 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.049 -10.415 11.046 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.354 -11.322 12.514 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.899 -9.316 12.098 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.066 -11.061 12.085 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.106 -11.066 14.403 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.075 -7.895 13.244 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.879 -7.238 14.872 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.798 -10.229 16.488 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.286 -8.551 16.697 1.00 0.00 H new ATOM 479 N SER A 28 2.726 -11.793 12.212 1.00 0.00 N ATOM 480 CA SER A 28 3.193 -13.081 12.719 1.00 0.00 C ATOM 481 C SER A 28 3.975 -13.858 11.662 1.00 0.00 C ATOM 482 O SER A 28 4.184 -15.063 11.801 1.00 0.00 O ATOM 483 CB SER A 28 2.007 -13.917 13.203 1.00 0.00 C ATOM 484 OG SER A 28 1.092 -14.162 12.149 1.00 0.00 O ATOM 0 H SER A 28 2.311 -11.828 11.281 1.00 0.00 H new ATOM 0 HA SER A 28 3.866 -12.881 13.553 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.366 -14.865 13.605 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.500 -13.398 14.016 1.00 0.00 H new ATOM 0 HG SER A 28 0.344 -14.700 12.484 1.00 0.00 H new ATOM 490 N TYR A 29 4.410 -13.171 10.611 1.00 0.00 N ATOM 491 CA TYR A 29 5.173 -13.816 9.546 1.00 0.00 C ATOM 492 C TYR A 29 6.636 -13.376 9.571 1.00 0.00 C ATOM 493 O TYR A 29 7.461 -13.896 8.818 1.00 0.00 O ATOM 494 CB TYR A 29 4.560 -13.506 8.178 1.00 0.00 C ATOM 495 CG TYR A 29 3.133 -13.986 8.022 1.00 0.00 C ATOM 496 CD1 TYR A 29 2.122 -13.511 8.850 1.00 0.00 C ATOM 497 CD2 TYR A 29 2.798 -14.916 7.047 1.00 0.00 C ATOM 498 CE1 TYR A 29 0.819 -13.949 8.708 1.00 0.00 C ATOM 499 CE2 TYR A 29 1.496 -15.358 6.898 1.00 0.00 C ATOM 500 CZ TYR A 29 0.511 -14.872 7.731 1.00 0.00 C ATOM 501 OH TYR A 29 -0.786 -15.310 7.587 1.00 0.00 O ATOM 0 H TYR A 29 4.249 -12.173 10.473 1.00 0.00 H new ATOM 0 HA TYR A 29 5.133 -14.892 9.717 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.591 -12.429 8.013 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.174 -13.965 7.403 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.359 -12.788 9.617 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.567 -15.301 6.394 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.045 -13.570 9.359 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.252 -16.080 6.133 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.833 -15.958 6.853 1.00 0.00 H new ATOM 511 N GLN A 30 6.953 -12.421 10.440 1.00 0.00 N ATOM 512 CA GLN A 30 8.316 -11.918 10.562 1.00 0.00 C ATOM 513 C GLN A 30 8.742 -11.862 12.025 1.00 0.00 C ATOM 514 O GLN A 30 8.583 -10.839 12.689 1.00 0.00 O ATOM 515 CB GLN A 30 8.428 -10.528 9.932 1.00 0.00 C ATOM 516 CG GLN A 30 8.086 -10.500 8.452 1.00 0.00 C ATOM 517 CD GLN A 30 8.993 -11.391 7.628 1.00 0.00 C ATOM 518 OE1 GLN A 30 8.403 -12.366 6.945 1.00 0.00 O flip ATOM 519 NE2 GLN A 30 10.210 -11.206 7.604 1.00 0.00 N flip ATOM 0 H GLN A 30 6.283 -11.980 11.070 1.00 0.00 H new ATOM 0 HA GLN A 30 8.980 -12.602 10.033 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.765 -9.844 10.462 1.00 0.00 H new ATOM 0 HB3 GLN A 30 9.444 -10.158 10.068 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.052 -10.815 8.316 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.158 -9.476 8.085 1.00 0.00 H new ATOM 0 HE21 GLN A 30 10.621 -10.445 8.144 1.00 0.00 H new ATOM 0 HE22 GLN A 30 10.807 -11.814 7.044 1.00 0.00 H new ATOM 528 N TYR A 31 9.284 -12.971 12.520 1.00 0.00 N ATOM 529 CA TYR A 31 9.731 -13.049 13.907 1.00 0.00 C ATOM 530 C TYR A 31 8.588 -12.740 14.868 1.00 0.00 C ATOM 531 O TYR A 31 8.855 -12.598 16.079 1.00 0.00 O ATOM 532 CB TYR A 31 10.893 -12.083 14.151 1.00 0.00 C ATOM 533 CG TYR A 31 12.119 -12.375 13.312 1.00 0.00 C ATOM 534 CD1 TYR A 31 12.064 -12.339 11.924 1.00 0.00 C ATOM 535 CD2 TYR A 31 13.332 -12.690 13.912 1.00 0.00 C ATOM 536 CE1 TYR A 31 13.183 -12.607 11.158 1.00 0.00 C ATOM 537 CE2 TYR A 31 14.455 -12.958 13.153 1.00 0.00 C ATOM 538 CZ TYR A 31 14.375 -12.916 11.776 1.00 0.00 C ATOM 539 OH TYR A 31 15.491 -13.184 11.017 1.00 0.00 O ATOM 540 OXT TYR A 31 7.433 -12.643 14.400 1.00 0.00 O ATOM 0 H TYR A 31 9.424 -13.826 11.982 1.00 0.00 H new ATOM 0 HA TYR A 31 10.072 -14.068 14.092 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.557 -11.067 13.945 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.169 -12.120 15.205 1.00 0.00 H new ATOM 0 HD1 TYR A 31 11.131 -12.098 11.436 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.398 -12.726 14.989 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.123 -12.574 10.080 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.391 -13.199 13.635 1.00 0.00 H new ATOM 0 HH TYR A 31 16.248 -13.382 11.607 1.00 0.00 H new TER 550 TYR A 31