USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=4 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 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -120:sc= -0.605 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.713 -2.295 -6.142 1.00 0.00 N ATOM 25 CA CYS A 3 0.257 -2.153 -5.865 1.00 0.00 C ATOM 26 C CYS A 3 -0.451 -1.669 -7.137 1.00 0.00 C ATOM 27 O CYS A 3 0.169 -1.138 -8.037 1.00 0.00 O ATOM 28 CB CYS A 3 0.050 -1.137 -4.732 1.00 0.00 C ATOM 29 SG CYS A 3 -1.678 -0.601 -4.678 1.00 0.00 S ATOM 0 HA CYS A 3 -0.159 -3.114 -5.563 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.329 -1.584 -3.778 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.701 -0.276 -4.883 1.00 0.00 H new ATOM 34 N SER A 4 -1.743 -1.841 -7.215 1.00 0.00 N ATOM 35 CA SER A 4 -2.482 -1.381 -8.424 1.00 0.00 C ATOM 36 C SER A 4 -2.292 0.126 -8.582 1.00 0.00 C ATOM 37 O SER A 4 -1.818 0.601 -9.595 1.00 0.00 O ATOM 38 CB SER A 4 -3.971 -1.696 -8.264 1.00 0.00 C ATOM 39 OG SER A 4 -4.723 -0.862 -9.135 1.00 0.00 O ATOM 0 H SER A 4 -2.317 -2.279 -6.495 1.00 0.00 H new ATOM 0 HA SER A 4 -2.099 -1.894 -9.306 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.159 -2.745 -8.493 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.280 -1.535 -7.231 1.00 0.00 H new ATOM 0 HG SER A 4 -5.677 -1.062 -9.036 1.00 0.00 H new ATOM 45 N SER A 5 -2.652 0.878 -7.583 1.00 0.00 N ATOM 46 CA SER A 5 -2.487 2.355 -7.659 1.00 0.00 C ATOM 47 C SER A 5 -1.896 2.854 -6.329 1.00 0.00 C ATOM 48 O SER A 5 -2.470 2.660 -5.276 1.00 0.00 O ATOM 49 CB SER A 5 -3.850 3.008 -7.913 1.00 0.00 C ATOM 50 OG SER A 5 -4.135 3.940 -6.878 1.00 0.00 O ATOM 0 H SER A 5 -3.056 0.532 -6.712 1.00 0.00 H new ATOM 0 HA SER A 5 -1.816 2.619 -8.476 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.848 3.512 -8.879 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.628 2.245 -7.953 1.00 0.00 H new ATOM 0 HG SER A 5 -5.006 4.357 -7.044 1.00 0.00 H new ATOM 56 N LEU A 6 -0.742 3.470 -6.365 1.00 0.00 N ATOM 57 CA LEU A 6 -0.101 3.951 -5.099 1.00 0.00 C ATOM 58 C LEU A 6 -1.029 4.905 -4.321 1.00 0.00 C ATOM 59 O LEU A 6 -0.784 5.198 -3.168 1.00 0.00 O ATOM 60 CB LEU A 6 1.208 4.678 -5.427 1.00 0.00 C ATOM 61 CG LEU A 6 2.373 3.692 -5.315 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.307 2.680 -6.460 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.697 4.457 -5.385 1.00 0.00 C ATOM 0 H LEU A 6 -0.214 3.662 -7.216 1.00 0.00 H new ATOM 0 HA LEU A 6 0.097 3.080 -4.474 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.164 5.095 -6.433 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.356 5.513 -4.742 1.00 0.00 H new ATOM 0 HG LEU A 6 2.307 3.163 -4.364 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.139 1.980 -6.376 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.366 2.133 -6.408 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.370 3.205 -7.413 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.527 3.755 -5.305 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.761 4.988 -6.335 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.747 5.173 -4.565 1.00 0.00 H new ATOM 75 N MET A 7 -2.074 5.406 -4.928 1.00 0.00 N ATOM 76 CA MET A 7 -2.975 6.348 -4.196 1.00 0.00 C ATOM 77 C MET A 7 -4.030 5.575 -3.390 1.00 0.00 C ATOM 78 O MET A 7 -4.781 6.154 -2.629 1.00 0.00 O ATOM 79 CB MET A 7 -3.671 7.272 -5.201 1.00 0.00 C ATOM 80 CG MET A 7 -4.787 8.051 -4.498 1.00 0.00 C ATOM 81 SD MET A 7 -4.846 9.738 -5.151 1.00 0.00 S ATOM 82 CE MET A 7 -4.782 10.599 -3.561 1.00 0.00 C ATOM 0 H MET A 7 -2.342 5.206 -5.892 1.00 0.00 H new ATOM 0 HA MET A 7 -2.375 6.939 -3.504 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.949 7.964 -5.635 1.00 0.00 H new ATOM 0 HB3 MET A 7 -4.084 6.687 -6.022 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.745 7.555 -4.654 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.610 8.071 -3.423 1.00 0.00 H new ATOM 0 HE1 MET A 7 -4.807 11.676 -3.729 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.639 10.306 -2.954 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.861 10.335 -3.041 1.00 0.00 H new ATOM 92 N ASP A 8 -4.101 4.279 -3.541 1.00 0.00 N ATOM 93 CA ASP A 8 -5.115 3.497 -2.772 1.00 0.00 C ATOM 94 C ASP A 8 -4.838 3.635 -1.271 1.00 0.00 C ATOM 95 O ASP A 8 -4.178 4.555 -0.833 1.00 0.00 O ATOM 96 CB ASP A 8 -5.043 2.017 -3.165 1.00 0.00 C ATOM 97 CG ASP A 8 -6.432 1.388 -3.044 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.154 1.765 -2.136 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.750 0.540 -3.861 1.00 0.00 O ATOM 0 H ASP A 8 -3.505 3.730 -4.160 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.109 3.883 -3.000 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.675 1.919 -4.186 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.337 1.493 -2.521 1.00 0.00 H new ATOM 104 N LYS A 9 -5.340 2.723 -0.482 1.00 0.00 N ATOM 105 CA LYS A 9 -5.107 2.797 0.992 1.00 0.00 C ATOM 106 C LYS A 9 -4.410 1.512 1.476 1.00 0.00 C ATOM 107 O LYS A 9 -3.229 1.514 1.756 1.00 0.00 O ATOM 108 CB LYS A 9 -6.449 2.976 1.720 1.00 0.00 C ATOM 109 CG LYS A 9 -7.326 4.001 0.977 1.00 0.00 C ATOM 110 CD LYS A 9 -6.613 5.357 0.886 1.00 0.00 C ATOM 111 CE LYS A 9 -5.885 5.656 2.200 1.00 0.00 C ATOM 112 NZ LYS A 9 -5.715 7.129 2.350 1.00 0.00 N ATOM 0 H LYS A 9 -5.901 1.930 -0.793 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.466 3.651 1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.968 2.019 1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.274 3.310 2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.553 3.635 -0.025 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.277 4.118 1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.901 5.348 0.060 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.337 6.144 0.675 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.452 5.257 3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.912 5.164 2.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.221 7.332 3.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.157 7.497 1.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.649 7.587 2.359 1.00 0.00 H new ATOM 126 N GLU A 10 -5.120 0.419 1.586 1.00 0.00 N ATOM 127 CA GLU A 10 -4.481 -0.841 2.054 1.00 0.00 C ATOM 128 C GLU A 10 -3.541 -1.375 0.982 1.00 0.00 C ATOM 129 O GLU A 10 -2.526 -1.974 1.273 1.00 0.00 O ATOM 130 CB GLU A 10 -5.561 -1.881 2.334 1.00 0.00 C ATOM 131 CG GLU A 10 -5.874 -1.874 3.821 1.00 0.00 C ATOM 132 CD GLU A 10 -6.957 -2.912 4.126 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.199 -3.753 3.276 1.00 0.00 O ATOM 134 OE2 GLU A 10 -7.524 -2.847 5.204 1.00 0.00 O ATOM 0 H GLU A 10 -6.115 0.347 1.371 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.915 -0.639 2.963 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.459 -1.657 1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.222 -2.870 2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.973 -2.096 4.393 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.210 -0.883 4.127 1.00 0.00 H new ATOM 141 N CYS A 11 -3.863 -1.156 -0.258 1.00 0.00 N ATOM 142 CA CYS A 11 -2.977 -1.646 -1.341 1.00 0.00 C ATOM 143 C CYS A 11 -1.735 -0.760 -1.378 1.00 0.00 C ATOM 144 O CYS A 11 -0.748 -1.067 -2.018 1.00 0.00 O ATOM 145 CB CYS A 11 -3.720 -1.569 -2.678 1.00 0.00 C ATOM 146 SG CYS A 11 -2.667 -2.222 -3.994 1.00 0.00 S ATOM 0 H CYS A 11 -4.699 -0.660 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.687 -2.681 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.647 -2.139 -2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.993 -0.536 -2.895 1.00 0.00 H new ATOM 151 N VAL A 12 -1.790 0.343 -0.687 1.00 0.00 N ATOM 152 CA VAL A 12 -0.641 1.280 -0.652 1.00 0.00 C ATOM 153 C VAL A 12 0.404 0.792 0.361 1.00 0.00 C ATOM 154 O VAL A 12 1.589 0.987 0.180 1.00 0.00 O ATOM 155 CB VAL A 12 -1.172 2.656 -0.246 1.00 0.00 C ATOM 156 CG1 VAL A 12 -0.035 3.533 0.247 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.839 3.311 -1.454 1.00 0.00 C ATOM 0 H VAL A 12 -2.597 0.637 -0.137 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.163 1.334 -1.630 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.898 2.538 0.559 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.426 4.509 0.533 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.438 3.065 1.110 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.701 3.655 -0.548 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.220 4.292 -1.172 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.110 3.422 -2.257 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.664 2.687 -1.797 1.00 0.00 H new ATOM 167 N TYR A 13 -0.019 0.159 1.420 1.00 0.00 N ATOM 168 CA TYR A 13 0.954 -0.333 2.435 1.00 0.00 C ATOM 169 C TYR A 13 2.057 -1.141 1.752 1.00 0.00 C ATOM 170 O TYR A 13 3.148 -1.282 2.268 1.00 0.00 O ATOM 171 CB TYR A 13 0.227 -1.229 3.436 1.00 0.00 C ATOM 172 CG TYR A 13 -0.911 -0.466 4.067 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.847 0.930 4.173 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.032 -1.153 4.547 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.903 1.636 4.759 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.088 -0.446 5.134 1.00 0.00 C ATOM 177 CZ TYR A 13 -3.024 0.949 5.240 1.00 0.00 C ATOM 178 OH TYR A 13 -4.066 1.646 5.818 1.00 0.00 O ATOM 0 H TYR A 13 -0.998 -0.039 1.626 1.00 0.00 H new ATOM 0 HA TYR A 13 1.397 0.520 2.949 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.153 -2.119 2.934 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.920 -1.569 4.205 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.018 1.461 3.802 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.082 -2.229 4.464 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.853 2.712 4.840 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.952 -0.976 5.505 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.765 1.018 6.097 1.00 0.00 H new ATOM 188 N PHE A 14 1.779 -1.687 0.604 1.00 0.00 N ATOM 189 CA PHE A 14 2.806 -2.502 -0.101 1.00 0.00 C ATOM 190 C PHE A 14 4.001 -1.628 -0.491 1.00 0.00 C ATOM 191 O PHE A 14 5.124 -2.090 -0.548 1.00 0.00 O ATOM 192 CB PHE A 14 2.180 -3.123 -1.349 1.00 0.00 C ATOM 193 CG PHE A 14 0.873 -3.778 -0.970 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.674 -4.243 0.337 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.142 -3.922 -1.923 1.00 0.00 C ATOM 196 CE1 PHE A 14 -0.536 -4.849 0.690 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.353 -4.529 -1.570 1.00 0.00 C ATOM 198 CZ PHE A 14 -1.550 -4.992 -0.262 1.00 0.00 C ATOM 0 H PHE A 14 0.884 -1.605 0.122 1.00 0.00 H new ATOM 0 HA PHE A 14 3.160 -3.292 0.562 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.012 -2.357 -2.106 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.857 -3.858 -1.784 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.457 -4.133 1.073 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.009 -3.565 -2.931 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.687 -5.206 1.698 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.136 -4.641 -2.306 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.485 -5.459 0.011 1.00 0.00 H new ATOM 208 N CYS A 15 3.778 -0.369 -0.756 1.00 0.00 N ATOM 209 CA CYS A 15 4.910 0.524 -1.138 1.00 0.00 C ATOM 210 C CYS A 15 5.639 1.028 0.119 1.00 0.00 C ATOM 211 O CYS A 15 6.297 2.049 0.089 1.00 0.00 O ATOM 212 CB CYS A 15 4.372 1.721 -1.924 1.00 0.00 C ATOM 213 SG CYS A 15 5.268 1.866 -3.490 1.00 0.00 S ATOM 0 H CYS A 15 2.862 0.079 -0.725 1.00 0.00 H new ATOM 0 HA CYS A 15 5.611 -0.039 -1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.306 1.596 -2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.488 2.634 -1.341 1.00 0.00 H new ATOM 0 HG CYS A 15 5.861 3.022 -3.545 1.00 0.00 H new ATOM 218 N HIS A 16 5.535 0.322 1.219 1.00 0.00 N ATOM 219 CA HIS A 16 6.230 0.762 2.465 1.00 0.00 C ATOM 220 C HIS A 16 5.438 1.890 3.138 1.00 0.00 C ATOM 221 O HIS A 16 6.005 2.850 3.622 1.00 0.00 O ATOM 222 CB HIS A 16 7.633 1.265 2.118 1.00 0.00 C ATOM 223 CG HIS A 16 8.628 0.686 3.086 1.00 0.00 C ATOM 224 ND1 HIS A 16 9.084 1.393 4.189 1.00 0.00 N ATOM 225 CD2 HIS A 16 9.262 -0.530 3.133 1.00 0.00 C ATOM 226 CE1 HIS A 16 9.954 0.603 4.844 1.00 0.00 C ATOM 227 NE2 HIS A 16 10.100 -0.580 4.243 1.00 0.00 N ATOM 0 H HIS A 16 4.998 -0.541 1.306 1.00 0.00 H new ATOM 0 HA HIS A 16 6.301 -0.084 3.149 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.892 0.978 1.099 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.661 2.354 2.159 1.00 0.00 H new ATOM 0 HD2 HIS A 16 9.131 -1.328 2.417 1.00 0.00 H new ATOM 0 HE1 HIS A 16 10.472 0.891 5.747 1.00 0.00 H new ATOM 0 HE2 HIS A 16 10.697 -1.354 4.535 1.00 0.00 H new ATOM 235 N LEU A 17 4.135 1.793 3.166 1.00 0.00 N ATOM 236 CA LEU A 17 3.324 2.859 3.794 1.00 0.00 C ATOM 237 C LEU A 17 2.737 2.363 5.118 1.00 0.00 C ATOM 238 O LEU A 17 1.536 2.265 5.277 1.00 0.00 O ATOM 239 CB LEU A 17 2.194 3.217 2.841 1.00 0.00 C ATOM 240 CG LEU A 17 2.760 3.870 1.574 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.852 4.875 1.945 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.352 2.788 0.668 1.00 0.00 C ATOM 0 H LEU A 17 3.602 1.015 2.777 1.00 0.00 H new ATOM 0 HA LEU A 17 3.947 3.731 3.995 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.632 2.321 2.578 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.497 3.898 3.330 1.00 0.00 H new ATOM 0 HG LEU A 17 1.958 4.392 1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.248 5.333 1.039 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.432 5.648 2.589 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.656 4.361 2.472 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.755 3.249 -0.234 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.150 2.267 1.197 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.573 2.076 0.394 1.00 0.00 H new ATOM 254 N ASP A 18 3.575 2.063 6.070 1.00 0.00 N ATOM 255 CA ASP A 18 3.083 1.584 7.393 1.00 0.00 C ATOM 256 C ASP A 18 1.900 0.628 7.206 1.00 0.00 C ATOM 257 O ASP A 18 0.760 0.994 7.408 1.00 0.00 O ATOM 258 CB ASP A 18 2.640 2.788 8.225 1.00 0.00 C ATOM 259 CG ASP A 18 1.444 3.464 7.552 1.00 0.00 C ATOM 260 OD1 ASP A 18 1.662 4.208 6.610 1.00 0.00 O ATOM 261 OD2 ASP A 18 0.331 3.228 7.991 1.00 0.00 O ATOM 0 H ASP A 18 4.590 2.130 5.988 1.00 0.00 H new ATOM 0 HA ASP A 18 3.886 1.052 7.904 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.371 2.468 9.232 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.462 3.496 8.325 1.00 0.00 H new ATOM 266 N ILE A 19 2.156 -0.596 6.823 1.00 0.00 N ATOM 267 CA ILE A 19 1.040 -1.561 6.632 1.00 0.00 C ATOM 268 C ILE A 19 0.328 -1.787 7.970 1.00 0.00 C ATOM 269 O ILE A 19 0.950 -2.103 8.965 1.00 0.00 O ATOM 270 CB ILE A 19 1.601 -2.892 6.101 1.00 0.00 C ATOM 271 CG1 ILE A 19 2.110 -3.755 7.261 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.758 -2.615 5.140 1.00 0.00 C ATOM 273 CD1 ILE A 19 2.546 -5.121 6.733 1.00 0.00 C ATOM 0 H ILE A 19 3.088 -0.966 6.635 1.00 0.00 H new ATOM 0 HA ILE A 19 0.326 -1.162 5.911 1.00 0.00 H new ATOM 0 HB ILE A 19 0.804 -3.423 5.580 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.947 -3.261 7.755 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.326 -3.876 8.008 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.154 -3.559 4.765 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.401 -2.014 4.304 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.546 -2.074 5.665 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.907 -5.732 7.560 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.698 -5.616 6.260 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.344 -4.991 6.002 1.00 0.00 H new ATOM 285 N ILE A 20 -0.966 -1.629 8.009 1.00 0.00 N ATOM 286 CA ILE A 20 -1.689 -1.848 9.295 1.00 0.00 C ATOM 287 C ILE A 20 -2.649 -3.027 9.153 1.00 0.00 C ATOM 288 O ILE A 20 -3.839 -2.857 8.980 1.00 0.00 O ATOM 289 CB ILE A 20 -2.471 -0.589 9.666 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.498 0.501 10.112 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.439 -0.904 10.809 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.536 -0.064 11.160 1.00 0.00 C ATOM 0 H ILE A 20 -1.549 -1.361 7.216 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.966 -2.067 10.081 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.034 -0.244 8.799 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.938 0.875 9.255 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.048 1.346 10.527 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.996 -0.005 11.072 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.134 -1.682 10.493 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.877 -1.250 11.677 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.157 0.716 11.476 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.103 -0.417 12.022 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.024 -0.894 10.730 1.00 0.00 H new ATOM 304 N TRP A 21 -2.138 -4.225 9.227 1.00 0.00 N ATOM 305 CA TRP A 21 -3.026 -5.417 9.099 1.00 0.00 C ATOM 306 C TRP A 21 -4.145 -5.338 10.141 1.00 0.00 C ATOM 307 O TRP A 21 -4.004 -5.959 11.181 1.00 0.00 O ATOM 308 CB TRP A 21 -2.239 -6.724 9.303 1.00 0.00 C ATOM 309 CG TRP A 21 -1.011 -6.519 10.146 1.00 0.00 C ATOM 310 CD1 TRP A 21 0.114 -7.262 10.041 1.00 0.00 C ATOM 311 CD2 TRP A 21 -0.758 -5.553 11.217 1.00 0.00 C ATOM 312 NE1 TRP A 21 1.040 -6.815 10.964 1.00 0.00 N ATOM 313 CE2 TRP A 21 0.551 -5.764 11.711 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.524 -4.524 11.795 1.00 0.00 C ATOM 315 CZ2 TRP A 21 1.079 -4.986 12.741 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -0.995 -3.739 12.832 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.304 -3.970 13.305 1.00 0.00 C ATOM 318 OXT TRP A 21 -5.122 -4.657 9.879 1.00 0.00 O ATOM 0 H TRP A 21 -1.149 -4.431 9.370 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.446 -5.419 8.093 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.884 -7.465 9.776 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.949 -7.127 8.333 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.265 -8.075 9.346 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.972 -7.214 11.079 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.526 -4.337 11.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.081 -5.168 13.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.593 -2.952 13.268 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.705 -3.364 14.104 1.00 0.00 H new