USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 146 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0566 USER MOD Single : A 7 MET CE :methyl -150:sc= -0.265 (180deg=-1.72!) USER MOD Single : A 9 LYS NZ :NH3+ -146:sc= 0.507! (180deg=-1.35!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 150:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= 0.0557 K(o=0.056,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.697 -2.081 -6.319 1.00 0.00 N ATOM 25 CA CYS A 3 0.231 -2.022 -6.059 1.00 0.00 C ATOM 26 C CYS A 3 -0.473 -1.474 -7.306 1.00 0.00 C ATOM 27 O CYS A 3 0.142 -0.862 -8.157 1.00 0.00 O ATOM 28 CB CYS A 3 -0.037 -1.106 -4.853 1.00 0.00 C ATOM 29 SG CYS A 3 -1.781 -0.619 -4.806 1.00 0.00 S ATOM 0 HA CYS A 3 -0.151 -3.018 -5.837 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.228 -1.622 -3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.593 -0.219 -4.915 1.00 0.00 H new ATOM 34 N SER A 4 -1.757 -1.682 -7.421 1.00 0.00 N ATOM 35 CA SER A 4 -2.490 -1.165 -8.611 1.00 0.00 C ATOM 36 C SER A 4 -2.301 0.347 -8.695 1.00 0.00 C ATOM 37 O SER A 4 -1.821 0.873 -9.679 1.00 0.00 O ATOM 38 CB SER A 4 -3.979 -1.489 -8.476 1.00 0.00 C ATOM 39 OG SER A 4 -4.724 -0.639 -9.337 1.00 0.00 O ATOM 0 H SER A 4 -2.329 -2.187 -6.744 1.00 0.00 H new ATOM 0 HA SER A 4 -2.101 -1.634 -9.515 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.160 -2.533 -8.731 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.301 -1.352 -7.444 1.00 0.00 H new ATOM 0 HG SER A 4 -5.679 -0.845 -9.254 1.00 0.00 H new ATOM 45 N SER A 5 -2.667 1.048 -7.662 1.00 0.00 N ATOM 46 CA SER A 5 -2.503 2.527 -7.665 1.00 0.00 C ATOM 47 C SER A 5 -1.841 2.951 -6.342 1.00 0.00 C ATOM 48 O SER A 5 -2.369 2.714 -5.273 1.00 0.00 O ATOM 49 CB SER A 5 -3.877 3.192 -7.810 1.00 0.00 C ATOM 50 OG SER A 5 -4.114 4.048 -6.700 1.00 0.00 O ATOM 0 H SER A 5 -3.075 0.660 -6.811 1.00 0.00 H new ATOM 0 HA SER A 5 -1.875 2.837 -8.501 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.919 3.763 -8.738 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.656 2.431 -7.868 1.00 0.00 H new ATOM 0 HG SER A 5 -4.992 4.473 -6.796 1.00 0.00 H new ATOM 56 N LEU A 6 -0.680 3.549 -6.402 1.00 0.00 N ATOM 57 CA LEU A 6 0.028 3.957 -5.148 1.00 0.00 C ATOM 58 C LEU A 6 -0.851 4.871 -4.274 1.00 0.00 C ATOM 59 O LEU A 6 -0.554 5.090 -3.116 1.00 0.00 O ATOM 60 CB LEU A 6 1.327 4.691 -5.502 1.00 0.00 C ATOM 61 CG LEU A 6 2.483 3.689 -5.505 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.342 2.738 -6.694 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.811 4.443 -5.611 1.00 0.00 C ATOM 0 H LEU A 6 -0.189 3.774 -7.267 1.00 0.00 H new ATOM 0 HA LEU A 6 0.250 3.053 -4.581 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.237 5.164 -6.480 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.519 5.485 -4.780 1.00 0.00 H new ATOM 0 HG LEU A 6 2.461 3.113 -4.580 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.168 2.027 -6.691 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.398 2.198 -6.618 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.359 3.310 -7.622 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.635 3.730 -5.613 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.829 5.021 -6.535 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.916 5.116 -4.760 1.00 0.00 H new ATOM 75 N MET A 7 -1.913 5.423 -4.804 1.00 0.00 N ATOM 76 CA MET A 7 -2.769 6.325 -3.979 1.00 0.00 C ATOM 77 C MET A 7 -3.837 5.519 -3.224 1.00 0.00 C ATOM 78 O MET A 7 -4.580 6.061 -2.431 1.00 0.00 O ATOM 79 CB MET A 7 -3.451 7.349 -4.895 1.00 0.00 C ATOM 80 CG MET A 7 -4.279 8.326 -4.056 1.00 0.00 C ATOM 81 SD MET A 7 -4.991 9.592 -5.134 1.00 0.00 S ATOM 82 CE MET A 7 -3.434 10.360 -5.642 1.00 0.00 C ATOM 0 H MET A 7 -2.222 5.289 -5.767 1.00 0.00 H new ATOM 0 HA MET A 7 -2.142 6.836 -3.249 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.701 7.893 -5.469 1.00 0.00 H new ATOM 0 HB3 MET A 7 -4.092 6.838 -5.613 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.071 7.791 -3.532 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.652 8.791 -3.296 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.600 11.417 -5.848 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.700 10.257 -4.843 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.062 9.869 -6.541 1.00 0.00 H new ATOM 92 N ASP A 8 -3.924 4.235 -3.456 1.00 0.00 N ATOM 93 CA ASP A 8 -4.951 3.422 -2.738 1.00 0.00 C ATOM 94 C ASP A 8 -4.741 3.558 -1.227 1.00 0.00 C ATOM 95 O ASP A 8 -4.124 4.493 -0.758 1.00 0.00 O ATOM 96 CB ASP A 8 -4.824 1.946 -3.133 1.00 0.00 C ATOM 97 CG ASP A 8 -6.201 1.283 -3.076 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.111 1.896 -2.544 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.322 0.171 -3.566 1.00 0.00 O ATOM 0 H ASP A 8 -3.333 3.717 -4.106 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.943 3.782 -3.009 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.409 1.862 -4.137 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.135 1.436 -2.460 1.00 0.00 H new ATOM 104 N LYS A 9 -5.245 2.626 -0.464 1.00 0.00 N ATOM 105 CA LYS A 9 -5.071 2.698 1.018 1.00 0.00 C ATOM 106 C LYS A 9 -4.393 1.410 1.519 1.00 0.00 C ATOM 107 O LYS A 9 -3.217 1.405 1.820 1.00 0.00 O ATOM 108 CB LYS A 9 -6.441 2.885 1.696 1.00 0.00 C ATOM 109 CG LYS A 9 -7.214 4.039 1.029 1.00 0.00 C ATOM 110 CD LYS A 9 -6.633 5.381 1.483 1.00 0.00 C ATOM 111 CE LYS A 9 -5.980 6.086 0.292 1.00 0.00 C ATOM 112 NZ LYS A 9 -4.572 6.435 0.632 1.00 0.00 N ATOM 0 H LYS A 9 -5.769 1.818 -0.801 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.440 3.550 1.271 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.018 1.963 1.626 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.304 3.095 2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.150 3.953 -0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.270 3.982 1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.421 6.007 1.902 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.898 5.222 2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.004 5.439 -0.585 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.538 6.987 0.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.315 7.330 0.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.479 6.538 1.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.938 5.680 0.301 1.00 0.00 H new ATOM 126 N GLU A 10 -5.109 0.316 1.606 1.00 0.00 N ATOM 127 CA GLU A 10 -4.481 -0.947 2.077 1.00 0.00 C ATOM 128 C GLU A 10 -3.550 -1.480 0.982 1.00 0.00 C ATOM 129 O GLU A 10 -2.542 -2.101 1.258 1.00 0.00 O ATOM 130 CB GLU A 10 -5.586 -1.969 2.385 1.00 0.00 C ATOM 131 CG GLU A 10 -5.038 -3.393 2.275 1.00 0.00 C ATOM 132 CD GLU A 10 -5.557 -4.235 3.442 1.00 0.00 C ATOM 133 OE1 GLU A 10 -5.265 -3.887 4.573 1.00 0.00 O ATOM 134 OE2 GLU A 10 -6.238 -5.214 3.183 1.00 0.00 O ATOM 0 H GLU A 10 -6.099 0.248 1.371 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.899 -0.769 2.981 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.978 -1.800 3.388 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.416 -1.837 1.691 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.343 -3.839 1.328 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.948 -3.376 2.283 1.00 0.00 H new ATOM 141 N CYS A 11 -3.869 -1.224 -0.257 1.00 0.00 N ATOM 142 CA CYS A 11 -2.991 -1.694 -1.363 1.00 0.00 C ATOM 143 C CYS A 11 -1.732 -0.833 -1.368 1.00 0.00 C ATOM 144 O CYS A 11 -0.748 -1.139 -2.012 1.00 0.00 O ATOM 145 CB CYS A 11 -3.729 -1.546 -2.695 1.00 0.00 C ATOM 146 SG CYS A 11 -2.717 -2.229 -4.028 1.00 0.00 S ATOM 0 H CYS A 11 -4.700 -0.710 -0.550 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.726 -2.742 -1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.687 -2.063 -2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.943 -0.495 -2.889 1.00 0.00 H new ATOM 151 N VAL A 12 -1.770 0.252 -0.647 1.00 0.00 N ATOM 152 CA VAL A 12 -0.604 1.166 -0.581 1.00 0.00 C ATOM 153 C VAL A 12 0.421 0.639 0.434 1.00 0.00 C ATOM 154 O VAL A 12 1.612 0.795 0.260 1.00 0.00 O ATOM 155 CB VAL A 12 -1.112 2.546 -0.159 1.00 0.00 C ATOM 156 CG1 VAL A 12 0.034 3.386 0.378 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.734 3.243 -1.368 1.00 0.00 C ATOM 0 H VAL A 12 -2.574 0.546 -0.093 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.113 1.229 -1.552 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.859 2.428 0.626 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.341 4.366 0.675 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.475 2.889 1.242 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.791 3.507 -0.397 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.098 4.227 -1.073 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.983 3.353 -2.151 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.565 2.647 -1.744 1.00 0.00 H new ATOM 167 N TYR A 13 -0.028 0.021 1.494 1.00 0.00 N ATOM 168 CA TYR A 13 0.925 -0.503 2.515 1.00 0.00 C ATOM 169 C TYR A 13 2.009 -1.346 1.843 1.00 0.00 C ATOM 170 O TYR A 13 3.098 -1.497 2.360 1.00 0.00 O ATOM 171 CB TYR A 13 0.163 -1.374 3.513 1.00 0.00 C ATOM 172 CG TYR A 13 -0.966 -0.579 4.122 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.875 0.816 4.211 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.105 -1.237 4.602 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.922 1.550 4.779 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.152 -0.502 5.170 1.00 0.00 C ATOM 177 CZ TYR A 13 -3.060 0.892 5.258 1.00 0.00 C ATOM 178 OH TYR A 13 -4.093 1.617 5.817 1.00 0.00 O ATOM 0 H TYR A 13 -1.014 -0.144 1.697 1.00 0.00 H new ATOM 0 HA TYR A 13 1.392 0.337 3.029 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.231 -2.259 3.012 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.837 -1.724 4.295 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.003 1.325 3.841 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.176 -2.313 4.534 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.852 2.626 4.848 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.030 -1.010 5.540 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.807 1.007 6.097 1.00 0.00 H new ATOM 188 N PHE A 14 1.716 -1.911 0.708 1.00 0.00 N ATOM 189 CA PHE A 14 2.725 -2.760 0.017 1.00 0.00 C ATOM 190 C PHE A 14 3.938 -1.922 -0.392 1.00 0.00 C ATOM 191 O PHE A 14 5.048 -2.413 -0.456 1.00 0.00 O ATOM 192 CB PHE A 14 2.085 -3.391 -1.217 1.00 0.00 C ATOM 193 CG PHE A 14 0.766 -4.012 -0.822 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.576 -4.475 0.488 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.266 -4.125 -1.760 1.00 0.00 C ATOM 196 CE1 PHE A 14 -0.644 -5.051 0.857 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.487 -4.701 -1.389 1.00 0.00 C ATOM 198 CZ PHE A 14 -1.675 -5.164 -0.080 1.00 0.00 C ATOM 0 H PHE A 14 0.821 -1.822 0.227 1.00 0.00 H new ATOM 0 HA PHE A 14 3.063 -3.543 0.696 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.930 -2.637 -1.988 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.746 -4.148 -1.639 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.372 -4.387 1.212 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.121 -3.768 -2.769 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.789 -5.408 1.866 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.284 -4.788 -2.112 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.617 -5.608 0.205 1.00 0.00 H new ATOM 208 N CYS A 15 3.744 -0.662 -0.670 1.00 0.00 N ATOM 209 CA CYS A 15 4.895 0.197 -1.075 1.00 0.00 C ATOM 210 C CYS A 15 5.652 0.695 0.166 1.00 0.00 C ATOM 211 O CYS A 15 6.340 1.696 0.115 1.00 0.00 O ATOM 212 CB CYS A 15 4.376 1.398 -1.869 1.00 0.00 C ATOM 213 SG CYS A 15 5.106 1.389 -3.526 1.00 0.00 S ATOM 0 H CYS A 15 2.840 -0.190 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 15 5.575 -0.390 -1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.289 1.359 -1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.629 2.325 -1.354 1.00 0.00 H new ATOM 0 HG CYS A 15 4.278 1.933 -4.368 1.00 0.00 H new ATOM 218 N HIS A 16 5.540 0.008 1.276 1.00 0.00 N ATOM 219 CA HIS A 16 6.265 0.447 2.506 1.00 0.00 C ATOM 220 C HIS A 16 5.528 1.624 3.155 1.00 0.00 C ATOM 221 O HIS A 16 6.138 2.570 3.611 1.00 0.00 O ATOM 222 CB HIS A 16 7.684 0.882 2.135 1.00 0.00 C ATOM 223 CG HIS A 16 8.616 0.580 3.276 1.00 0.00 C ATOM 224 ND1 HIS A 16 8.703 1.396 4.394 1.00 0.00 N ATOM 225 CD2 HIS A 16 9.508 -0.442 3.487 1.00 0.00 C ATOM 226 CE1 HIS A 16 9.618 0.855 5.219 1.00 0.00 C ATOM 227 NE2 HIS A 16 10.140 -0.267 4.715 1.00 0.00 N ATOM 0 H HIS A 16 4.978 -0.837 1.382 1.00 0.00 H new ATOM 0 HA HIS A 16 6.307 -0.384 3.210 1.00 0.00 H new ATOM 0 HB2 HIS A 16 8.012 0.361 1.236 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.702 1.948 1.910 1.00 0.00 H new ATOM 0 HD1 HIS A 16 8.171 2.250 4.560 1.00 0.00 H new ATOM 0 HD2 HIS A 16 9.692 -1.258 2.804 1.00 0.00 H new ATOM 0 HE1 HIS A 16 9.897 1.277 6.173 1.00 0.00 H new ATOM 235 N LEU A 17 4.222 1.583 3.194 1.00 0.00 N ATOM 236 CA LEU A 17 3.459 2.698 3.798 1.00 0.00 C ATOM 237 C LEU A 17 2.865 2.263 5.141 1.00 0.00 C ATOM 238 O LEU A 17 1.662 2.226 5.311 1.00 0.00 O ATOM 239 CB LEU A 17 2.332 3.074 2.848 1.00 0.00 C ATOM 240 CG LEU A 17 2.905 3.663 1.553 1.00 0.00 C ATOM 241 CD1 LEU A 17 4.039 4.636 1.880 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.443 2.534 0.670 1.00 0.00 C ATOM 0 H LEU A 17 3.654 0.818 2.830 1.00 0.00 H new ATOM 0 HA LEU A 17 4.119 3.549 3.966 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.730 2.194 2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.671 3.798 3.324 1.00 0.00 H new ATOM 0 HG LEU A 17 2.115 4.196 1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.441 5.050 0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.657 5.444 2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.829 4.108 2.414 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.850 2.954 -0.250 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.229 1.998 1.203 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.634 1.845 0.427 1.00 0.00 H new ATOM 254 N ASP A 18 3.697 1.944 6.093 1.00 0.00 N ATOM 255 CA ASP A 18 3.191 1.519 7.431 1.00 0.00 C ATOM 256 C ASP A 18 1.966 0.612 7.264 1.00 0.00 C ATOM 257 O ASP A 18 0.844 1.031 7.472 1.00 0.00 O ATOM 258 CB ASP A 18 2.799 2.759 8.238 1.00 0.00 C ATOM 259 CG ASP A 18 2.007 2.338 9.477 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.618 1.822 10.398 1.00 0.00 O ATOM 261 OD2 ASP A 18 0.804 2.538 9.483 1.00 0.00 O ATOM 0 H ASP A 18 4.713 1.959 6.002 1.00 0.00 H new ATOM 0 HA ASP A 18 3.973 0.969 7.954 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.692 3.309 8.535 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.201 3.431 7.623 1.00 0.00 H new ATOM 266 N ILE A 19 2.164 -0.625 6.893 1.00 0.00 N ATOM 267 CA ILE A 19 1.005 -1.541 6.720 1.00 0.00 C ATOM 268 C ILE A 19 0.269 -1.688 8.056 1.00 0.00 C ATOM 269 O ILE A 19 0.864 -2.004 9.067 1.00 0.00 O ATOM 270 CB ILE A 19 1.502 -2.915 6.236 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.959 -3.766 7.428 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.679 -2.726 5.278 1.00 0.00 C ATOM 273 CD1 ILE A 19 2.325 -5.169 6.947 1.00 0.00 C ATOM 0 H ILE A 19 3.077 -1.038 6.703 1.00 0.00 H new ATOM 0 HA ILE A 19 0.320 -1.130 5.978 1.00 0.00 H new ATOM 0 HB ILE A 19 0.684 -3.422 5.725 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.818 -3.301 7.911 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.165 -3.822 8.173 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.030 -3.700 4.936 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.359 -2.134 4.421 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.488 -2.209 5.794 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.649 -5.771 7.796 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.454 -5.633 6.484 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.133 -5.105 6.218 1.00 0.00 H new ATOM 285 N ILE A 20 -1.015 -1.464 8.076 1.00 0.00 N ATOM 286 CA ILE A 20 -1.762 -1.606 9.359 1.00 0.00 C ATOM 287 C ILE A 20 -2.780 -2.738 9.242 1.00 0.00 C ATOM 288 O ILE A 20 -3.957 -2.513 9.050 1.00 0.00 O ATOM 289 CB ILE A 20 -2.483 -0.297 9.680 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.458 0.756 10.105 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.477 -0.526 10.822 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.537 0.176 11.181 1.00 0.00 C ATOM 0 H ILE A 20 -1.576 -1.191 7.269 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.060 -1.838 10.160 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.018 0.048 8.796 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.871 1.074 9.243 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.968 1.640 10.487 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.991 0.408 11.050 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.207 -1.278 10.523 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.942 -0.871 11.707 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.192 0.929 11.481 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.130 -0.120 12.046 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.016 -0.695 10.783 1.00 0.00 H new ATOM 304 N TRP A 21 -2.331 -3.957 9.360 1.00 0.00 N ATOM 305 CA TRP A 21 -3.278 -5.107 9.258 1.00 0.00 C ATOM 306 C TRP A 21 -4.402 -4.936 10.282 1.00 0.00 C ATOM 307 O TRP A 21 -4.300 -5.523 11.347 1.00 0.00 O ATOM 308 CB TRP A 21 -2.563 -6.444 9.511 1.00 0.00 C ATOM 309 CG TRP A 21 -1.334 -6.274 10.361 1.00 0.00 C ATOM 310 CD1 TRP A 21 -0.247 -7.078 10.292 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.042 -5.291 11.404 1.00 0.00 C ATOM 312 NE1 TRP A 21 0.691 -6.649 11.212 1.00 0.00 N ATOM 313 CE2 TRP A 21 0.250 -5.552 11.920 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.759 -4.207 11.942 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.807 -4.770 12.932 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.201 -3.417 12.960 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.079 -3.698 13.455 1.00 0.00 C ATOM 318 OXT TRP A 21 -5.346 -4.223 9.984 1.00 0.00 O ATOM 0 H TRP A 21 -1.356 -4.208 9.522 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.687 -5.121 8.248 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.249 -7.135 10.000 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.285 -6.893 8.557 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.131 -7.920 9.625 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.600 -7.091 11.350 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.747 -3.980 11.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.795 -4.992 13.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.762 -2.587 13.364 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.502 -3.088 14.239 1.00 0.00 H new