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 Single : A 2 SER OG : rot 150:sc= -1.41 USER MOD Single : A 12 MET CE :methyl 152:sc= 0 (180deg=-0.00211) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00928 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.276 K(o=-0.28,f=-1.9!) USER MOD Single : A 25 GLN : amide:sc= -1.44 K(o=-1.4,f=-0.14) USER MOD Single : A 26 GLN : amide:sc= -5.54! C(o=-5.5!,f=-3.1!) USER MOD Single : A 27 ASN : amide:sc= -0.028 K(o=-0.028,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 CA LEU A 1 0.687 -1.937 10.109 1.00 0.00 C ATOM 2 C LEU A 1 1.806 -2.902 9.719 1.00 0.00 C ATOM 3 O LEU A 1 2.961 -2.687 10.030 1.00 0.00 O ATOM 4 CB LEU A 1 0.510 -0.889 9.008 1.00 0.00 C ATOM 5 CG LEU A 1 -0.862 -0.228 9.149 1.00 0.00 C ATOM 6 CD1 LEU A 1 -0.929 0.529 10.476 1.00 0.00 C ATOM 7 CD2 LEU A 1 -1.075 0.752 7.993 1.00 0.00 C ATOM 0 HB2 LEU A 1 1.296 -0.137 9.077 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.601 -1.357 8.028 1.00 0.00 H new ATOM 0 HG LEU A 1 -1.638 -0.993 9.127 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.907 1.000 10.577 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -0.775 -0.167 11.300 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.153 1.294 10.498 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -2.052 1.224 8.092 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.299 1.517 8.017 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -1.026 0.214 7.046 1.00 0.00 H new ATOM 21 N SER A 2 1.476 -3.964 9.037 1.00 0.00 N ATOM 22 CA SER A 2 2.523 -4.939 8.625 1.00 0.00 C ATOM 23 C SER A 2 3.519 -4.254 7.688 1.00 0.00 C ATOM 24 O SER A 2 3.518 -4.479 6.495 1.00 0.00 O ATOM 25 CB SER A 2 1.868 -6.116 7.900 1.00 0.00 C ATOM 26 OG SER A 2 2.731 -7.243 7.960 1.00 0.00 O ATOM 0 H SER A 2 0.526 -4.198 8.748 1.00 0.00 H new ATOM 0 HA SER A 2 3.047 -5.303 9.509 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.909 -6.353 8.360 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.667 -5.852 6.862 1.00 0.00 H new ATOM 0 HG SER A 2 2.197 -8.065 7.957 1.00 0.00 H new ATOM 32 N ASP A 3 4.373 -3.420 8.219 1.00 0.00 N ATOM 33 CA ASP A 3 5.374 -2.737 7.354 1.00 0.00 C ATOM 34 C ASP A 3 6.236 -3.794 6.664 1.00 0.00 C ATOM 35 O ASP A 3 6.703 -3.605 5.559 1.00 0.00 O ATOM 36 CB ASP A 3 6.258 -1.828 8.211 1.00 0.00 C ATOM 37 CG ASP A 3 7.074 -2.682 9.184 1.00 0.00 C ATOM 38 OD1 ASP A 3 8.092 -3.208 8.770 1.00 0.00 O ATOM 39 OD2 ASP A 3 6.664 -2.794 10.328 1.00 0.00 O ATOM 0 H ASP A 3 4.420 -3.184 9.210 1.00 0.00 H new ATOM 0 HA ASP A 3 4.864 -2.132 6.604 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.924 -1.245 7.575 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.642 -1.118 8.762 1.00 0.00 H new ATOM 44 N GLU A 4 6.444 -4.911 7.307 1.00 0.00 N ATOM 45 CA GLU A 4 7.267 -5.985 6.687 1.00 0.00 C ATOM 46 C GLU A 4 6.466 -6.635 5.559 1.00 0.00 C ATOM 47 O GLU A 4 6.912 -6.719 4.432 1.00 0.00 O ATOM 48 CB GLU A 4 7.611 -7.040 7.740 1.00 0.00 C ATOM 49 CG GLU A 4 8.761 -7.912 7.235 1.00 0.00 C ATOM 50 CD GLU A 4 10.058 -7.099 7.237 1.00 0.00 C ATOM 51 OE1 GLU A 4 10.739 -7.111 8.248 1.00 0.00 O ATOM 52 OE2 GLU A 4 10.346 -6.480 6.227 1.00 0.00 O ATOM 0 H GLU A 4 6.079 -5.125 8.235 1.00 0.00 H new ATOM 0 HA GLU A 4 8.189 -5.560 6.290 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.892 -6.557 8.676 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.738 -7.658 7.950 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.870 -8.792 7.869 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.545 -8.270 6.228 1.00 0.00 H new ATOM 59 N ASP A 5 5.279 -7.090 5.855 1.00 0.00 N ATOM 60 CA ASP A 5 4.445 -7.737 4.804 1.00 0.00 C ATOM 61 C ASP A 5 3.954 -6.669 3.824 1.00 0.00 C ATOM 62 O ASP A 5 3.944 -6.868 2.626 1.00 0.00 O ATOM 63 CB ASP A 5 3.241 -8.420 5.458 1.00 0.00 C ATOM 64 CG ASP A 5 2.638 -9.432 4.484 1.00 0.00 C ATOM 65 OD1 ASP A 5 3.145 -9.539 3.380 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.678 -10.086 4.860 1.00 0.00 O ATOM 0 H ASP A 5 4.851 -7.041 6.780 1.00 0.00 H new ATOM 0 HA ASP A 5 5.038 -8.480 4.271 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.548 -8.921 6.376 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.494 -7.676 5.735 1.00 0.00 H new ATOM 71 N PHE A 6 3.547 -5.537 4.328 1.00 0.00 N ATOM 72 CA PHE A 6 3.061 -4.450 3.432 1.00 0.00 C ATOM 73 C PHE A 6 4.107 -4.160 2.351 1.00 0.00 C ATOM 74 O PHE A 6 3.839 -4.265 1.171 1.00 0.00 O ATOM 75 CB PHE A 6 2.827 -3.183 4.258 1.00 0.00 C ATOM 76 CG PHE A 6 2.397 -2.058 3.346 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.357 -1.243 2.736 1.00 0.00 C ATOM 78 CD2 PHE A 6 1.035 -1.830 3.112 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.958 -0.201 1.892 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.635 -0.788 2.268 1.00 0.00 C ATOM 81 CZ PHE A 6 1.597 0.027 1.658 1.00 0.00 C ATOM 0 H PHE A 6 3.530 -5.317 5.324 1.00 0.00 H new ATOM 0 HA PHE A 6 2.130 -4.763 2.959 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.063 -3.365 5.014 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.739 -2.908 4.787 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.407 -1.419 2.917 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.294 -2.458 3.583 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.700 0.427 1.421 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.415 -0.612 2.087 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.289 0.832 1.007 1.00 0.00 H new ATOM 91 N ARG A 7 5.293 -3.791 2.746 1.00 0.00 N ATOM 92 CA ARG A 7 6.351 -3.471 1.746 1.00 0.00 C ATOM 93 C ARG A 7 6.461 -4.605 0.721 1.00 0.00 C ATOM 94 O ARG A 7 6.710 -4.377 -0.446 1.00 0.00 O ATOM 95 CB ARG A 7 7.692 -3.299 2.465 1.00 0.00 C ATOM 96 CG ARG A 7 8.756 -2.845 1.465 1.00 0.00 C ATOM 97 CD ARG A 7 10.096 -2.686 2.183 1.00 0.00 C ATOM 98 NE ARG A 7 9.971 -1.635 3.232 1.00 0.00 N ATOM 99 CZ ARG A 7 10.884 -1.523 4.159 1.00 0.00 C ATOM 100 NH1 ARG A 7 11.911 -2.327 4.164 1.00 0.00 N ATOM 101 NH2 ARG A 7 10.769 -0.605 5.078 1.00 0.00 N ATOM 0 H ARG A 7 5.577 -3.697 3.721 1.00 0.00 H new ATOM 0 HA ARG A 7 6.090 -2.548 1.229 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.595 -2.566 3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.991 -4.239 2.928 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.847 -3.573 0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.462 -1.900 1.009 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.395 -3.632 2.634 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.874 -2.413 1.470 1.00 0.00 H new ATOM 0 HE ARG A 7 9.171 -1.002 3.226 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.001 -3.044 3.444 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.624 -2.239 4.888 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.967 0.025 5.072 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.481 -0.517 5.803 1.00 0.00 H new ATOM 115 N ALA A 8 6.292 -5.825 1.149 1.00 0.00 N ATOM 116 CA ALA A 8 6.385 -6.972 0.201 1.00 0.00 C ATOM 117 C ALA A 8 5.189 -6.970 -0.756 1.00 0.00 C ATOM 118 O ALA A 8 5.269 -7.467 -1.862 1.00 0.00 O ATOM 119 CB ALA A 8 6.385 -8.281 0.995 1.00 0.00 C ATOM 0 H ALA A 8 6.093 -6.078 2.117 1.00 0.00 H new ATOM 0 HA ALA A 8 7.305 -6.880 -0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.453 -9.124 0.307 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.239 -8.296 1.672 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.463 -8.357 1.572 1.00 0.00 H new ATOM 125 N VAL A 9 4.073 -6.439 -0.335 1.00 0.00 N ATOM 126 CA VAL A 9 2.869 -6.439 -1.218 1.00 0.00 C ATOM 127 C VAL A 9 2.996 -5.393 -2.332 1.00 0.00 C ATOM 128 O VAL A 9 2.776 -5.688 -3.490 1.00 0.00 O ATOM 129 CB VAL A 9 1.625 -6.132 -0.382 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.415 -5.993 -1.305 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.381 -7.272 0.609 1.00 0.00 C ATOM 0 H VAL A 9 3.942 -6.006 0.579 1.00 0.00 H new ATOM 0 HA VAL A 9 2.784 -7.424 -1.677 1.00 0.00 H new ATOM 0 HB VAL A 9 1.775 -5.201 0.165 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.472 -5.774 -0.711 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.588 -5.181 -2.012 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.265 -6.924 -1.851 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.495 -7.053 1.204 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.230 -8.203 0.063 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.244 -7.373 1.267 1.00 0.00 H new HETATM 141 N PF5 A 10 3.318 -4.172 -2.002 1.00 0.00 N HETATM 142 CA PF5 A 10 3.417 -3.126 -3.062 1.00 0.00 C HETATM 143 CB PF5 A 10 2.758 -1.848 -2.547 1.00 0.00 C HETATM 144 CG PF5 A 10 1.384 -2.214 -2.053 1.00 0.00 C HETATM 145 CD1 PF5 A 10 1.194 -2.585 -0.717 1.00 0.00 C HETATM 146 FD1 PF5 A 10 2.222 -2.521 0.152 1.00 0.00 F HETATM 147 CD2 PF5 A 10 0.314 -2.268 -2.954 1.00 0.00 C HETATM 148 FD2 PF5 A 10 0.500 -1.915 -4.243 1.00 0.00 F HETATM 149 CE1 PF5 A 10 -0.063 -3.025 -0.286 1.00 0.00 C HETATM 150 FE1 PF5 A 10 -0.242 -3.398 0.996 1.00 0.00 F HETATM 151 CE2 PF5 A 10 -0.949 -2.676 -2.517 1.00 0.00 C HETATM 152 FE2 PF5 A 10 -1.987 -2.693 -3.376 1.00 0.00 F HETATM 153 CZ PF5 A 10 -1.135 -3.072 -1.186 1.00 0.00 C HETATM 154 FZ PF5 A 10 -2.343 -3.502 -0.773 1.00 0.00 F HETATM 155 C PF5 A 10 4.878 -2.867 -3.425 1.00 0.00 C HETATM 156 O PF5 A 10 5.185 -2.422 -4.514 1.00 0.00 O HETATM 0 HB3 PF5 A 10 3.350 -1.409 -1.744 1.00 0.00 H new HETATM 0 HB2 PF5 A 10 2.694 -1.103 -3.340 1.00 0.00 H new HETATM 0 HA PF5 A 10 2.907 -3.466 -3.963 1.00 0.00 H new HETATM 0 H PF5 A 10 2.862 -3.958 -1.115 1.00 0.00 H new ATOM 161 N GLY A 11 5.785 -3.151 -2.535 1.00 0.00 N ATOM 162 CA GLY A 11 7.224 -2.925 -2.849 1.00 0.00 C ATOM 163 C GLY A 11 7.665 -1.564 -2.308 1.00 0.00 C ATOM 164 O GLY A 11 8.755 -1.103 -2.581 1.00 0.00 O ATOM 0 H GLY A 11 5.595 -3.528 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 11 7.830 -3.716 -2.408 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.381 -2.966 -3.927 1.00 0.00 H new ATOM 168 N MET A 12 6.830 -0.920 -1.540 1.00 0.00 N ATOM 169 CA MET A 12 7.211 0.407 -0.979 1.00 0.00 C ATOM 170 C MET A 12 6.671 0.529 0.448 1.00 0.00 C ATOM 171 O MET A 12 5.849 -0.253 0.881 1.00 0.00 O ATOM 172 CB MET A 12 6.620 1.520 -1.848 1.00 0.00 C ATOM 173 CG MET A 12 5.155 1.203 -2.156 1.00 0.00 C ATOM 174 SD MET A 12 5.064 0.081 -3.574 1.00 0.00 S ATOM 175 CE MET A 12 5.131 1.345 -4.868 1.00 0.00 C ATOM 0 H MET A 12 5.903 -1.254 -1.277 1.00 0.00 H new ATOM 0 HA MET A 12 8.297 0.498 -0.966 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.695 2.477 -1.332 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.186 1.612 -2.775 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.680 0.747 -1.287 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.610 2.122 -2.371 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.576 0.921 -5.768 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.122 1.692 -5.090 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.736 2.185 -4.526 1.00 0.00 H new ATOM 185 N THR A 13 7.128 1.505 1.183 1.00 0.00 N ATOM 186 CA THR A 13 6.643 1.680 2.582 1.00 0.00 C ATOM 187 C THR A 13 5.315 2.437 2.573 1.00 0.00 C ATOM 188 O THR A 13 5.015 3.174 1.653 1.00 0.00 O ATOM 189 CB THR A 13 7.674 2.477 3.383 1.00 0.00 C ATOM 190 OG1 THR A 13 8.001 3.664 2.676 1.00 0.00 O ATOM 191 CG2 THR A 13 8.935 1.634 3.583 1.00 0.00 C ATOM 0 H THR A 13 7.818 2.190 0.875 1.00 0.00 H new ATOM 0 HA THR A 13 6.501 0.701 3.040 1.00 0.00 H new ATOM 0 HB THR A 13 7.258 2.735 4.357 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.660 4.178 3.187 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.667 2.205 4.154 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.682 0.723 4.126 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.356 1.373 2.612 1.00 0.00 H new ATOM 199 N ARG A 14 4.516 2.268 3.592 1.00 0.00 N ATOM 200 CA ARG A 14 3.213 2.990 3.645 1.00 0.00 C ATOM 201 C ARG A 14 3.452 4.490 3.452 1.00 0.00 C ATOM 202 O ARG A 14 2.604 5.202 2.954 1.00 0.00 O ATOM 203 CB ARG A 14 2.546 2.749 5.002 1.00 0.00 C ATOM 204 CG ARG A 14 1.982 1.326 5.053 1.00 0.00 C ATOM 205 CD ARG A 14 0.538 1.333 4.537 1.00 0.00 C ATOM 206 NE ARG A 14 -0.288 2.205 5.422 1.00 0.00 N ATOM 207 CZ ARG A 14 -1.480 2.587 5.045 1.00 0.00 C ATOM 208 NH1 ARG A 14 -1.946 2.234 3.876 1.00 0.00 N ATOM 209 NH2 ARG A 14 -2.211 3.321 5.839 1.00 0.00 N ATOM 0 H ARG A 14 4.709 1.662 4.389 1.00 0.00 H new ATOM 0 HA ARG A 14 2.563 2.620 2.852 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.269 2.893 5.805 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.747 3.473 5.159 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.594 0.658 4.446 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.013 0.947 6.074 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.506 1.700 3.511 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.137 0.320 4.526 1.00 0.00 H new ATOM 0 HE ARG A 14 0.079 2.504 6.325 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.379 1.658 3.254 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.877 2.534 3.586 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.852 3.596 6.753 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.141 3.619 5.545 1.00 0.00 H new ATOM 223 N SER A 15 4.601 4.977 3.840 1.00 0.00 N ATOM 224 CA SER A 15 4.877 6.434 3.678 1.00 0.00 C ATOM 225 C SER A 15 4.928 6.767 2.187 1.00 0.00 C ATOM 226 O SER A 15 4.324 7.716 1.731 1.00 0.00 O ATOM 227 CB SER A 15 6.216 6.783 4.327 1.00 0.00 C ATOM 228 OG SER A 15 6.212 6.341 5.678 1.00 0.00 O ATOM 0 H SER A 15 5.355 4.433 4.259 1.00 0.00 H new ATOM 0 HA SER A 15 4.088 7.012 4.160 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.032 6.311 3.780 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.384 7.859 4.285 1.00 0.00 H new ATOM 0 HG SER A 15 7.070 6.562 6.097 1.00 0.00 H new ATOM 234 N ALA A 16 5.639 5.983 1.424 1.00 0.00 N ATOM 235 CA ALA A 16 5.730 6.250 -0.038 1.00 0.00 C ATOM 236 C ALA A 16 4.420 5.824 -0.705 1.00 0.00 C ATOM 237 O ALA A 16 3.873 6.527 -1.530 1.00 0.00 O ATOM 238 CB ALA A 16 6.890 5.449 -0.631 1.00 0.00 C ATOM 0 H ALA A 16 6.161 5.169 1.750 1.00 0.00 H new ATOM 0 HA ALA A 16 5.902 7.313 -0.209 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.957 5.644 -1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.821 5.746 -0.149 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.719 4.385 -0.466 1.00 0.00 H new ATOM 244 N PHE A 17 3.911 4.675 -0.347 1.00 0.00 N ATOM 245 CA PHE A 17 2.635 4.203 -0.953 1.00 0.00 C ATOM 246 C PHE A 17 1.546 5.250 -0.711 1.00 0.00 C ATOM 247 O PHE A 17 0.714 5.503 -1.559 1.00 0.00 O ATOM 248 CB PHE A 17 2.223 2.876 -0.313 1.00 0.00 C ATOM 249 CG PHE A 17 1.067 2.283 -1.084 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.277 1.754 -2.364 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.214 2.258 -0.519 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.206 1.205 -3.078 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.284 1.708 -1.233 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.074 1.181 -2.513 1.00 0.00 C ATOM 0 H PHE A 17 4.325 4.044 0.339 1.00 0.00 H new ATOM 0 HA PHE A 17 2.771 4.057 -2.025 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.065 2.184 -0.310 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.937 3.035 0.727 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.265 1.770 -2.800 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.376 2.664 0.469 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.367 0.799 -4.066 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.272 1.690 -0.797 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.900 0.756 -3.064 1.00 0.00 H new ATOM 264 N ALA A 18 1.547 5.863 0.441 1.00 0.00 N ATOM 265 CA ALA A 18 0.520 6.902 0.732 1.00 0.00 C ATOM 266 C ALA A 18 0.643 8.034 -0.292 1.00 0.00 C ATOM 267 O ALA A 18 -0.240 8.857 -0.433 1.00 0.00 O ATOM 268 CB ALA A 18 0.748 7.462 2.137 1.00 0.00 C ATOM 0 H ALA A 18 2.214 5.689 1.193 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.475 6.460 0.673 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.003 8.223 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.668 6.657 2.867 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.742 7.906 2.195 1.00 0.00 H new ATOM 274 N ASN A 19 1.736 8.084 -1.002 1.00 0.00 N ATOM 275 CA ASN A 19 1.927 9.161 -2.016 1.00 0.00 C ATOM 276 C ASN A 19 0.847 9.062 -3.102 1.00 0.00 C ATOM 277 O ASN A 19 0.454 10.052 -3.685 1.00 0.00 O ATOM 278 CB ASN A 19 3.307 9.006 -2.660 1.00 0.00 C ATOM 279 CG ASN A 19 3.645 10.270 -3.452 1.00 0.00 C ATOM 280 OD1 ASN A 19 2.847 11.183 -3.533 1.00 0.00 O ATOM 281 ND2 ASN A 19 4.802 10.363 -4.047 1.00 0.00 N ATOM 0 H ASN A 19 2.509 7.423 -0.924 1.00 0.00 H new ATOM 0 HA ASN A 19 1.851 10.132 -1.526 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.061 8.833 -1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.317 8.138 -3.319 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.036 11.201 -4.579 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.473 9.598 -3.980 1.00 0.00 H new ATOM 288 N LEU A 20 0.375 7.878 -3.385 1.00 0.00 N ATOM 289 CA LEU A 20 -0.676 7.716 -4.439 1.00 0.00 C ATOM 290 C LEU A 20 -1.980 8.383 -3.985 1.00 0.00 C ATOM 291 O LEU A 20 -2.253 8.478 -2.807 1.00 0.00 O ATOM 292 CB LEU A 20 -0.933 6.226 -4.669 1.00 0.00 C ATOM 293 CG LEU A 20 0.379 5.522 -5.017 1.00 0.00 C ATOM 294 CD1 LEU A 20 0.126 4.020 -5.154 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.918 6.070 -6.341 1.00 0.00 C ATOM 0 H LEU A 20 0.670 7.013 -2.933 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.332 8.184 -5.361 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.369 5.781 -3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.653 6.092 -5.476 1.00 0.00 H new ATOM 0 HG LEU A 20 1.109 5.700 -4.227 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.060 3.515 -5.402 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.259 3.629 -4.212 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.603 3.844 -5.945 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.853 5.568 -6.589 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.190 5.892 -7.132 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.095 7.141 -6.246 1.00 0.00 H new ATOM 307 N PRO A 21 -2.784 8.837 -4.915 1.00 0.00 N ATOM 308 CA PRO A 21 -4.085 9.496 -4.597 1.00 0.00 C ATOM 309 C PRO A 21 -4.851 8.756 -3.494 1.00 0.00 C ATOM 310 O PRO A 21 -4.923 7.544 -3.477 1.00 0.00 O ATOM 311 CB PRO A 21 -4.837 9.447 -5.927 1.00 0.00 C ATOM 312 CG PRO A 21 -3.765 9.557 -6.958 1.00 0.00 C ATOM 313 CD PRO A 21 -2.564 8.788 -6.394 1.00 0.00 C ATOM 0 HA PRO A 21 -3.958 10.508 -4.212 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.398 8.518 -6.033 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.554 10.264 -6.009 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.090 9.132 -7.908 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.509 10.600 -7.146 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.535 7.762 -6.762 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.620 9.255 -6.675 1.00 0.00 H new ATOM 321 N LEU A 22 -5.410 9.486 -2.569 1.00 0.00 N ATOM 322 CA LEU A 22 -6.152 8.852 -1.440 1.00 0.00 C ATOM 323 C LEU A 22 -7.207 7.869 -1.964 1.00 0.00 C ATOM 324 O LEU A 22 -7.377 6.790 -1.430 1.00 0.00 O ATOM 325 CB LEU A 22 -6.840 9.946 -0.621 1.00 0.00 C ATOM 326 CG LEU A 22 -7.526 9.325 0.597 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.470 8.734 1.533 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.315 10.407 1.339 1.00 0.00 C ATOM 0 H LEU A 22 -5.385 10.505 -2.546 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.446 8.301 -0.819 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.108 10.687 -0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.573 10.468 -1.236 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.203 8.536 0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.959 8.292 2.401 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.904 7.966 1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.793 9.522 1.861 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.806 9.968 2.208 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.635 11.194 1.665 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.067 10.830 0.673 1.00 0.00 H new ATOM 340 N TRP A 23 -7.928 8.236 -2.985 1.00 0.00 N ATOM 341 CA TRP A 23 -8.981 7.322 -3.522 1.00 0.00 C ATOM 342 C TRP A 23 -8.340 6.134 -4.249 1.00 0.00 C ATOM 343 O TRP A 23 -8.809 5.016 -4.159 1.00 0.00 O ATOM 344 CB TRP A 23 -9.872 8.096 -4.496 1.00 0.00 C ATOM 345 CG TRP A 23 -9.092 8.436 -5.724 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.480 9.621 -5.953 1.00 0.00 C ATOM 347 CD2 TRP A 23 -8.830 7.608 -6.893 1.00 0.00 C ATOM 348 NE1 TRP A 23 -7.859 9.571 -7.188 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.047 8.351 -7.807 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.194 6.296 -7.246 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.637 7.812 -9.026 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -8.785 5.750 -8.474 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.008 6.507 -9.362 1.00 0.00 C ATOM 0 H TRP A 23 -7.836 9.127 -3.472 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.578 6.944 -2.692 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.744 7.498 -4.761 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.241 9.006 -4.023 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.477 10.467 -5.282 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.327 10.342 -7.592 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.792 5.704 -6.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.037 8.399 -9.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.071 4.742 -8.735 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.696 6.082 -10.305 1.00 0.00 H new ATOM 364 N ARG A 24 -7.285 6.366 -4.979 1.00 0.00 N ATOM 365 CA ARG A 24 -6.632 5.250 -5.727 1.00 0.00 C ATOM 366 C ARG A 24 -6.114 4.180 -4.760 1.00 0.00 C ATOM 367 O ARG A 24 -6.267 2.998 -4.995 1.00 0.00 O ATOM 368 CB ARG A 24 -5.458 5.798 -6.537 1.00 0.00 C ATOM 369 CG ARG A 24 -4.844 4.667 -7.366 1.00 0.00 C ATOM 370 CD ARG A 24 -3.725 5.226 -8.246 1.00 0.00 C ATOM 371 NE ARG A 24 -2.418 4.663 -7.809 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.387 4.716 -8.607 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.512 5.234 -9.798 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.234 4.246 -8.217 1.00 0.00 N ATOM 0 H ARG A 24 -6.845 7.279 -5.091 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.370 4.800 -6.391 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.796 6.602 -7.191 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.708 6.224 -5.870 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.450 3.892 -6.708 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.609 4.200 -7.986 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.910 4.975 -9.290 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.705 6.314 -8.179 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.329 4.236 -6.887 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.415 5.597 -10.104 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.707 5.276 -10.423 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.138 3.837 -7.288 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.571 4.288 -8.841 1.00 0.00 H new ATOM 388 N GLN A 25 -5.490 4.577 -3.684 1.00 0.00 N ATOM 389 CA GLN A 25 -4.961 3.565 -2.722 1.00 0.00 C ATOM 390 C GLN A 25 -6.056 2.552 -2.378 1.00 0.00 C ATOM 391 O GLN A 25 -5.812 1.364 -2.319 1.00 0.00 O ATOM 392 CB GLN A 25 -4.476 4.265 -1.452 1.00 0.00 C ATOM 393 CG GLN A 25 -3.266 5.146 -1.788 1.00 0.00 C ATOM 394 CD GLN A 25 -2.761 5.820 -0.511 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.695 7.032 -0.434 1.00 0.00 O ATOM 396 NE2 GLN A 25 -2.400 5.080 0.501 1.00 0.00 N ATOM 0 H GLN A 25 -5.324 5.551 -3.430 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.124 3.038 -3.179 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.276 4.873 -1.030 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.204 3.527 -0.697 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.474 4.542 -2.232 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.544 5.899 -2.525 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.456 4.064 0.435 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.062 5.518 1.358 1.00 0.00 H new ATOM 405 N GLN A 26 -7.263 3.001 -2.160 1.00 0.00 N ATOM 406 CA GLN A 26 -8.362 2.037 -1.857 1.00 0.00 C ATOM 407 C GLN A 26 -8.553 1.125 -3.069 1.00 0.00 C ATOM 408 O GLN A 26 -8.780 -0.063 -2.942 1.00 0.00 O ATOM 409 CB GLN A 26 -9.664 2.792 -1.581 1.00 0.00 C ATOM 410 CG GLN A 26 -9.502 3.655 -0.328 1.00 0.00 C ATOM 411 CD GLN A 26 -9.314 2.754 0.895 1.00 0.00 C ATOM 412 OE1 GLN A 26 -9.990 1.753 1.037 1.00 0.00 O ATOM 413 NE2 GLN A 26 -8.419 3.069 1.791 1.00 0.00 N ATOM 0 H GLN A 26 -7.535 3.984 -2.178 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.103 1.450 -0.976 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.921 3.418 -2.435 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.484 2.086 -1.445 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.644 4.318 -0.439 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.379 4.288 -0.194 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.852 3.908 1.672 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.287 2.476 2.610 1.00 0.00 H new ATOM 422 N ASN A 27 -8.452 1.677 -4.246 1.00 0.00 N ATOM 423 CA ASN A 27 -8.603 0.856 -5.480 1.00 0.00 C ATOM 424 C ASN A 27 -7.520 -0.228 -5.508 1.00 0.00 C ATOM 425 O ASN A 27 -7.799 -1.392 -5.719 1.00 0.00 O ATOM 426 CB ASN A 27 -8.449 1.761 -6.707 1.00 0.00 C ATOM 427 CG ASN A 27 -8.899 1.012 -7.963 1.00 0.00 C ATOM 428 OD1 ASN A 27 -9.660 0.067 -7.879 1.00 0.00 O ATOM 429 ND2 ASN A 27 -8.463 1.397 -9.131 1.00 0.00 N ATOM 0 H ASN A 27 -8.270 2.668 -4.407 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.586 0.386 -5.490 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.043 2.666 -6.580 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.410 2.074 -6.812 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.760 0.905 -9.974 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.825 2.190 -9.201 1.00 0.00 H new ATOM 436 N LEU A 28 -6.287 0.148 -5.302 1.00 0.00 N ATOM 437 CA LEU A 28 -5.186 -0.856 -5.302 1.00 0.00 C ATOM 438 C LEU A 28 -5.234 -1.698 -4.022 1.00 0.00 C ATOM 439 O LEU A 28 -4.850 -2.850 -4.015 1.00 0.00 O ATOM 440 CB LEU A 28 -3.837 -0.134 -5.359 1.00 0.00 C ATOM 441 CG LEU A 28 -3.809 0.838 -6.540 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.405 1.432 -6.668 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.162 0.089 -7.827 1.00 0.00 C ATOM 0 H LEU A 28 -5.994 1.110 -5.133 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.307 -1.504 -6.170 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.666 0.407 -4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.031 -0.861 -5.457 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.533 1.636 -6.375 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.379 2.126 -7.508 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.150 1.963 -5.751 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.685 0.631 -6.836 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.142 0.782 -8.668 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.437 -0.707 -7.995 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.159 -0.342 -7.735 1.00 0.00 H new ATOM 455 N ARG A 29 -5.676 -1.128 -2.934 1.00 0.00 N ATOM 456 CA ARG A 29 -5.731 -1.905 -1.662 1.00 0.00 C ATOM 457 C ARG A 29 -7.003 -2.758 -1.607 1.00 0.00 C ATOM 458 O ARG A 29 -6.953 -3.926 -1.279 1.00 0.00 O ATOM 459 CB ARG A 29 -5.699 -0.937 -0.477 1.00 0.00 C ATOM 460 CG ARG A 29 -4.294 -0.342 -0.349 1.00 0.00 C ATOM 461 CD ARG A 29 -4.215 0.527 0.908 1.00 0.00 C ATOM 462 NE ARG A 29 -5.012 1.767 0.699 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.323 2.525 1.714 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.938 2.198 2.917 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.021 3.611 1.523 1.00 0.00 N ATOM 0 H ARG A 29 -6.000 -0.163 -2.870 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.869 -2.571 -1.614 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.431 -0.143 -0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.971 -1.458 0.441 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.554 -1.140 -0.298 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.059 0.254 -1.231 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.595 -0.023 1.769 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.177 0.780 1.125 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.316 2.024 -0.240 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.393 1.349 3.065 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.182 2.792 3.710 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.322 3.865 0.582 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.266 4.206 2.315 1.00 0.00 H new ATOM 479 N ARG A 30 -8.139 -2.198 -1.921 1.00 0.00 N ATOM 480 CA ARG A 30 -9.390 -3.008 -1.872 1.00 0.00 C ATOM 481 C ARG A 30 -9.260 -4.187 -2.841 1.00 0.00 C ATOM 482 O ARG A 30 -9.604 -5.307 -2.521 1.00 0.00 O ATOM 483 CB ARG A 30 -10.589 -2.141 -2.265 1.00 0.00 C ATOM 484 CG ARG A 30 -11.882 -2.929 -2.041 1.00 0.00 C ATOM 485 CD ARG A 30 -13.086 -2.035 -2.340 1.00 0.00 C ATOM 486 NE ARG A 30 -13.095 -0.884 -1.394 1.00 0.00 N ATOM 487 CZ ARG A 30 -13.838 0.159 -1.639 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.572 0.201 -2.719 1.00 0.00 N ATOM 489 NH2 ARG A 30 -13.847 1.162 -0.805 1.00 0.00 N ATOM 0 H ARG A 30 -8.256 -1.226 -2.206 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.544 -3.381 -0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.600 -1.226 -1.672 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.509 -1.842 -3.310 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.900 -3.808 -2.685 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.928 -3.287 -1.012 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.039 -1.675 -3.368 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.010 -2.606 -2.244 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.519 -0.912 -0.553 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.564 -0.583 -3.372 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.153 1.018 -2.909 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.273 1.130 0.038 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.428 1.979 -0.996 1.00 0.00 H new ATOM 503 N GLU A 31 -8.751 -3.944 -4.019 1.00 0.00 N ATOM 504 CA GLU A 31 -8.579 -5.054 -4.999 1.00 0.00 C ATOM 505 C GLU A 31 -7.560 -6.053 -4.448 1.00 0.00 C ATOM 506 O GLU A 31 -7.423 -7.155 -4.940 1.00 0.00 O ATOM 507 CB GLU A 31 -8.055 -4.489 -6.323 1.00 0.00 C ATOM 508 CG GLU A 31 -9.137 -3.638 -6.989 1.00 0.00 C ATOM 509 CD GLU A 31 -10.298 -4.537 -7.421 1.00 0.00 C ATOM 510 OE1 GLU A 31 -10.097 -5.739 -7.486 1.00 0.00 O ATOM 511 OE2 GLU A 31 -11.366 -4.010 -7.677 1.00 0.00 O ATOM 0 H GLU A 31 -8.447 -3.026 -4.344 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.537 -5.548 -5.163 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.164 -3.886 -6.144 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.761 -5.303 -6.985 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.492 -2.875 -6.297 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.725 -3.117 -7.853 1.00 0.00 H new ATOM 518 N ARG A 32 -6.830 -5.664 -3.437 1.00 0.00 N ATOM 519 CA ARG A 32 -5.804 -6.578 -2.857 1.00 0.00 C ATOM 520 C ARG A 32 -6.402 -7.395 -1.707 1.00 0.00 C ATOM 521 O ARG A 32 -5.800 -8.339 -1.234 1.00 0.00 O ATOM 522 CB ARG A 32 -4.631 -5.746 -2.336 1.00 0.00 C ATOM 523 CG ARG A 32 -3.399 -6.640 -2.190 1.00 0.00 C ATOM 524 CD ARG A 32 -2.618 -6.653 -3.505 1.00 0.00 C ATOM 525 NE ARG A 32 -1.630 -7.766 -3.484 1.00 0.00 N ATOM 526 CZ ARG A 32 -1.052 -8.147 -4.590 1.00 0.00 C ATOM 527 NH1 ARG A 32 -1.345 -7.557 -5.716 1.00 0.00 N ATOM 528 NH2 ARG A 32 -0.180 -9.119 -4.569 1.00 0.00 N ATOM 0 H ARG A 32 -6.900 -4.751 -2.987 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.461 -7.265 -3.631 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.420 -4.926 -3.022 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.886 -5.300 -1.375 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.765 -6.274 -1.382 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.701 -7.653 -1.924 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.302 -6.775 -4.345 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.106 -5.701 -3.646 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.405 -8.231 -2.605 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.026 -6.798 -5.732 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.893 -7.855 -6.581 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.049 -9.580 -3.688 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.272 -9.417 -5.433 1.00 0.00 H new ATOM 542 N GLY A 33 -7.575 -7.051 -1.250 1.00 0.00 N ATOM 543 CA GLY A 33 -8.187 -7.822 -0.128 1.00 0.00 C ATOM 544 C GLY A 33 -7.801 -7.192 1.212 1.00 0.00 C ATOM 545 O GLY A 33 -8.153 -7.687 2.265 1.00 0.00 O ATOM 0 H GLY A 33 -8.134 -6.274 -1.602 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.272 -7.835 -0.234 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.851 -8.858 -0.162 1.00 0.00 H new ATOM 549 N LEU A 34 -7.083 -6.102 1.186 1.00 0.00 N ATOM 550 CA LEU A 34 -6.681 -5.446 2.465 1.00 0.00 C ATOM 551 C LEU A 34 -7.460 -4.141 2.639 1.00 0.00 C ATOM 552 O LEU A 34 -8.011 -3.604 1.698 1.00 0.00 O ATOM 553 CB LEU A 34 -5.183 -5.137 2.435 1.00 0.00 C ATOM 554 CG LEU A 34 -4.411 -6.378 1.985 1.00 0.00 C ATOM 555 CD1 LEU A 34 -2.916 -6.058 1.937 1.00 0.00 C ATOM 556 CD2 LEU A 34 -4.656 -7.516 2.979 1.00 0.00 C ATOM 0 H LEU A 34 -6.758 -5.638 0.338 1.00 0.00 H new ATOM 0 HA LEU A 34 -6.900 -6.117 3.296 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.986 -4.308 1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.846 -4.826 3.424 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.750 -6.679 0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.365 -6.942 1.616 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.740 -5.245 1.232 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.576 -5.758 2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -4.107 -8.402 2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.315 -7.214 3.969 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.721 -7.744 3.016 1.00 0.00 H new ATOM 568 N PHE A 35 -7.517 -3.630 3.837 1.00 0.00 N ATOM 569 CA PHE A 35 -8.259 -2.360 4.069 1.00 0.00 C ATOM 570 C PHE A 35 -9.681 -2.490 3.518 1.00 0.00 C ATOM 571 CB PHE A 35 -7.536 -1.217 3.354 1.00 0.00 C ATOM 572 CG PHE A 35 -6.254 -0.896 4.084 1.00 0.00 C ATOM 573 CD1 PHE A 35 -5.079 -1.597 3.777 1.00 0.00 C ATOM 574 CD2 PHE A 35 -6.237 0.100 5.067 1.00 0.00 C ATOM 575 CE1 PHE A 35 -3.891 -1.299 4.454 1.00 0.00 C ATOM 576 CE2 PHE A 35 -5.049 0.397 5.743 1.00 0.00 C ATOM 577 CZ PHE A 35 -3.876 -0.302 5.438 1.00 0.00 C ATOM 0 H PHE A 35 -7.082 -4.037 4.665 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.304 -2.153 5.138 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.319 -1.498 2.323 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -8.176 -0.335 3.316 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.091 -2.366 3.019 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.142 0.640 5.304 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.985 -1.838 4.218 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.037 1.166 6.501 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.959 -0.073 5.961 1.00 0.00 H new TER 587 PHE A 35