USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=5 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= -0.0292 USER MOD Single : A 7 MET CE :methyl 167:sc= 0 (180deg=-0.182) 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 -130:sc= -0.354 USER MOD Single : A 16 HIS : no HD1:sc= -0.0605 X(o=-0.06,f=-0.082) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.727 -2.277 -6.173 1.00 0.00 N ATOM 25 CA CYS A 3 0.269 -2.143 -5.896 1.00 0.00 C ATOM 26 C CYS A 3 -0.439 -1.656 -7.166 1.00 0.00 C ATOM 27 O CYS A 3 0.177 -1.119 -8.064 1.00 0.00 O ATOM 28 CB CYS A 3 0.059 -1.132 -4.758 1.00 0.00 C ATOM 29 SG CYS A 3 -1.670 -0.598 -4.705 1.00 0.00 S ATOM 0 HA CYS A 3 -0.145 -3.107 -5.598 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.337 -1.583 -3.805 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.709 -0.269 -4.904 1.00 0.00 H new ATOM 34 N SER A 4 -1.731 -1.833 -7.244 1.00 0.00 N ATOM 35 CA SER A 4 -2.472 -1.371 -8.452 1.00 0.00 C ATOM 36 C SER A 4 -2.290 0.139 -8.604 1.00 0.00 C ATOM 37 O SER A 4 -1.818 0.621 -9.614 1.00 0.00 O ATOM 38 CB SER A 4 -3.959 -1.694 -8.295 1.00 0.00 C ATOM 39 OG SER A 4 -4.714 -0.868 -9.171 1.00 0.00 O ATOM 0 H SER A 4 -2.303 -2.276 -6.525 1.00 0.00 H new ATOM 0 HA SER A 4 -2.085 -1.878 -9.336 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.140 -2.745 -8.521 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.271 -1.531 -7.264 1.00 0.00 H new ATOM 0 HG SER A 4 -5.667 -1.074 -9.074 1.00 0.00 H new ATOM 45 N SER A 5 -2.653 0.885 -7.600 1.00 0.00 N ATOM 46 CA SER A 5 -2.496 2.363 -7.671 1.00 0.00 C ATOM 47 C SER A 5 -1.901 2.859 -6.341 1.00 0.00 C ATOM 48 O SER A 5 -2.469 2.657 -5.287 1.00 0.00 O ATOM 49 CB SER A 5 -3.864 3.009 -7.915 1.00 0.00 C ATOM 50 OG SER A 5 -4.148 3.938 -6.876 1.00 0.00 O ATOM 0 H SER A 5 -3.053 0.533 -6.730 1.00 0.00 H new ATOM 0 HA SER A 5 -1.830 2.635 -8.490 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.871 3.515 -8.880 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.638 2.242 -7.952 1.00 0.00 H new ATOM 0 HG SER A 5 -5.023 4.350 -7.036 1.00 0.00 H new ATOM 56 N LEU A 6 -0.750 3.481 -6.381 1.00 0.00 N ATOM 57 CA LEU A 6 -0.107 3.959 -5.116 1.00 0.00 C ATOM 58 C LEU A 6 -1.033 4.907 -4.330 1.00 0.00 C ATOM 59 O LEU A 6 -0.784 5.199 -3.178 1.00 0.00 O ATOM 60 CB LEU A 6 1.199 4.692 -5.447 1.00 0.00 C ATOM 61 CG LEU A 6 2.368 3.710 -5.342 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.301 2.702 -6.491 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.688 4.479 -5.416 1.00 0.00 C ATOM 0 H LEU A 6 -0.227 3.679 -7.234 1.00 0.00 H new ATOM 0 HA LEU A 6 0.095 3.086 -4.495 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.150 5.111 -6.452 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.346 5.526 -4.760 1.00 0.00 H new ATOM 0 HG LEU A 6 2.307 3.179 -4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.135 2.005 -6.412 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.362 2.152 -6.438 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.358 3.231 -7.443 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.521 3.780 -5.341 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.746 5.012 -6.365 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.739 5.194 -4.595 1.00 0.00 H new ATOM 75 N MET A 7 -2.085 5.406 -4.931 1.00 0.00 N ATOM 76 CA MET A 7 -2.985 6.342 -4.191 1.00 0.00 C ATOM 77 C MET A 7 -4.030 5.564 -3.378 1.00 0.00 C ATOM 78 O MET A 7 -4.776 6.137 -2.611 1.00 0.00 O ATOM 79 CB MET A 7 -3.693 7.263 -5.191 1.00 0.00 C ATOM 80 CG MET A 7 -4.807 8.036 -4.480 1.00 0.00 C ATOM 81 SD MET A 7 -4.879 9.724 -5.130 1.00 0.00 S ATOM 82 CE MET A 7 -5.456 9.302 -6.792 1.00 0.00 C ATOM 0 H MET A 7 -2.357 5.208 -5.894 1.00 0.00 H new ATOM 0 HA MET A 7 -2.383 6.935 -3.502 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.977 7.958 -5.630 1.00 0.00 H new ATOM 0 HB3 MET A 7 -4.110 6.676 -6.009 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.764 7.536 -4.630 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.622 8.056 -3.406 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.791 10.206 -7.301 1.00 0.00 H new ATOM 0 HE2 MET A 7 -4.641 8.849 -7.356 1.00 0.00 H new ATOM 0 HE3 MET A 7 -6.284 8.597 -6.721 1.00 0.00 H new ATOM 92 N ASP A 8 -4.096 4.267 -3.531 1.00 0.00 N ATOM 93 CA ASP A 8 -5.100 3.478 -2.755 1.00 0.00 C ATOM 94 C ASP A 8 -4.806 3.609 -1.258 1.00 0.00 C ATOM 95 O ASP A 8 -4.085 4.488 -0.830 1.00 0.00 O ATOM 96 CB ASP A 8 -5.028 2.002 -3.158 1.00 0.00 C ATOM 97 CG ASP A 8 -6.412 1.366 -3.014 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.293 1.731 -3.775 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.567 0.525 -2.143 1.00 0.00 O ATOM 0 H ASP A 8 -3.502 3.722 -4.156 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.098 3.861 -2.969 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.680 1.911 -4.187 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.308 1.477 -2.530 1.00 0.00 H new ATOM 104 N LYS A 9 -5.361 2.737 -0.459 1.00 0.00 N ATOM 105 CA LYS A 9 -5.117 2.806 1.014 1.00 0.00 C ATOM 106 C LYS A 9 -4.412 1.523 1.490 1.00 0.00 C ATOM 107 O LYS A 9 -3.234 1.534 1.783 1.00 0.00 O ATOM 108 CB LYS A 9 -6.454 2.979 1.753 1.00 0.00 C ATOM 109 CG LYS A 9 -7.248 4.147 1.145 1.00 0.00 C ATOM 110 CD LYS A 9 -6.603 5.475 1.551 1.00 0.00 C ATOM 111 CE LYS A 9 -5.757 6.010 0.396 1.00 0.00 C ATOM 112 NZ LYS A 9 -6.038 7.462 0.205 1.00 0.00 N ATOM 0 H LYS A 9 -5.973 1.979 -0.761 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.476 3.661 1.232 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.036 2.060 1.687 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.272 3.165 2.811 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.269 4.059 0.059 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.282 4.114 1.488 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.374 6.199 1.816 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.981 5.333 2.435 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.698 5.858 0.606 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.983 5.462 -0.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.463 7.827 -0.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.046 7.595 -0.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.802 7.979 1.076 1.00 0.00 H new ATOM 126 N GLU A 10 -5.111 0.418 1.579 1.00 0.00 N ATOM 127 CA GLU A 10 -4.459 -0.838 2.041 1.00 0.00 C ATOM 128 C GLU A 10 -3.519 -1.364 0.965 1.00 0.00 C ATOM 129 O GLU A 10 -2.493 -1.945 1.253 1.00 0.00 O ATOM 130 CB GLU A 10 -5.529 -1.887 2.324 1.00 0.00 C ATOM 131 CG GLU A 10 -5.853 -1.869 3.810 1.00 0.00 C ATOM 132 CD GLU A 10 -6.942 -2.900 4.113 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.281 -3.656 3.219 1.00 0.00 O ATOM 134 OE2 GLU A 10 -7.419 -2.914 5.236 1.00 0.00 O ATOM 0 H GLU A 10 -6.102 0.335 1.352 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.890 -0.631 2.947 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.425 -1.679 1.740 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.177 -2.875 2.027 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.957 -2.091 4.390 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.187 -0.875 4.107 1.00 0.00 H new ATOM 141 N CYS A 11 -3.853 -1.158 -0.274 1.00 0.00 N ATOM 142 CA CYS A 11 -2.966 -1.642 -1.358 1.00 0.00 C ATOM 143 C CYS A 11 -1.723 -0.757 -1.389 1.00 0.00 C ATOM 144 O CYS A 11 -0.739 -1.057 -2.037 1.00 0.00 O ATOM 145 CB CYS A 11 -3.706 -1.557 -2.696 1.00 0.00 C ATOM 146 SG CYS A 11 -2.658 -2.216 -4.012 1.00 0.00 S ATOM 0 H CYS A 11 -4.699 -0.677 -0.581 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.678 -2.679 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.638 -2.120 -2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.970 -0.522 -2.912 1.00 0.00 H new ATOM 151 N VAL A 12 -1.773 0.338 -0.684 1.00 0.00 N ATOM 152 CA VAL A 12 -0.624 1.274 -0.642 1.00 0.00 C ATOM 153 C VAL A 12 0.420 0.779 0.370 1.00 0.00 C ATOM 154 O VAL A 12 1.606 0.964 0.187 1.00 0.00 O ATOM 155 CB VAL A 12 -1.157 2.649 -0.233 1.00 0.00 C ATOM 156 CG1 VAL A 12 -0.031 3.512 0.309 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.777 3.325 -1.453 1.00 0.00 C ATOM 0 H VAL A 12 -2.577 0.626 -0.127 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.142 1.334 -1.618 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.908 2.525 0.547 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.425 4.487 0.596 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.411 3.029 1.180 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.731 3.641 -0.460 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.160 4.306 -1.170 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.020 3.440 -2.229 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.595 2.712 -1.832 1.00 0.00 H new ATOM 167 N TYR A 13 -0.007 0.154 1.433 1.00 0.00 N ATOM 168 CA TYR A 13 0.965 -0.343 2.448 1.00 0.00 C ATOM 169 C TYR A 13 2.070 -1.149 1.765 1.00 0.00 C ATOM 170 O TYR A 13 3.162 -1.286 2.282 1.00 0.00 O ATOM 171 CB TYR A 13 0.235 -1.244 3.445 1.00 0.00 C ATOM 172 CG TYR A 13 -0.910 -0.484 4.069 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.856 0.912 4.169 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.028 -1.176 4.550 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.918 1.614 4.750 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.090 -0.473 5.131 1.00 0.00 C ATOM 177 CZ TYR A 13 -3.035 0.922 5.231 1.00 0.00 C ATOM 178 OH TYR A 13 -4.082 1.614 5.805 1.00 0.00 O ATOM 0 H TYR A 13 -0.987 -0.034 1.643 1.00 0.00 H new ATOM 0 HA TYR A 13 1.407 0.508 2.965 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.139 -2.135 2.940 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.925 -1.582 4.218 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.006 1.447 3.798 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.071 -2.252 4.473 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.875 2.690 4.827 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.952 -1.007 5.502 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.777 0.982 6.085 1.00 0.00 H new ATOM 188 N PHE A 14 1.794 -1.698 0.618 1.00 0.00 N ATOM 189 CA PHE A 14 2.824 -2.509 -0.085 1.00 0.00 C ATOM 190 C PHE A 14 4.018 -1.633 -0.472 1.00 0.00 C ATOM 191 O PHE A 14 5.141 -2.094 -0.531 1.00 0.00 O ATOM 192 CB PHE A 14 2.203 -3.130 -1.336 1.00 0.00 C ATOM 193 CG PHE A 14 0.898 -3.792 -0.959 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.712 -4.281 0.342 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.126 -3.916 -1.905 1.00 0.00 C ATOM 196 CE1 PHE A 14 -0.496 -4.893 0.694 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.334 -4.528 -1.551 1.00 0.00 C ATOM 198 CZ PHE A 14 -1.518 -5.016 -0.251 1.00 0.00 C ATOM 0 H PHE A 14 0.899 -1.620 0.136 1.00 0.00 H new ATOM 0 HA PHE A 14 3.177 -3.298 0.579 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.032 -2.364 -2.092 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.884 -3.861 -1.772 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.502 -4.185 1.073 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.016 -3.540 -2.907 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.639 -5.270 1.696 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.125 -4.624 -2.281 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.451 -5.488 0.021 1.00 0.00 H new ATOM 208 N CYS A 15 3.792 -0.374 -0.734 1.00 0.00 N ATOM 209 CA CYS A 15 4.924 0.523 -1.112 1.00 0.00 C ATOM 210 C CYS A 15 5.648 1.026 0.147 1.00 0.00 C ATOM 211 O CYS A 15 6.307 2.047 0.120 1.00 0.00 O ATOM 212 CB CYS A 15 4.385 1.720 -1.897 1.00 0.00 C ATOM 213 SG CYS A 15 5.271 1.860 -3.469 1.00 0.00 S ATOM 0 H CYS A 15 2.875 0.072 -0.703 1.00 0.00 H new ATOM 0 HA CYS A 15 5.628 -0.037 -1.727 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.317 1.598 -2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.507 2.634 -1.316 1.00 0.00 H new ATOM 0 HG CYS A 15 5.688 3.081 -3.625 1.00 0.00 H new ATOM 218 N HIS A 16 5.540 0.320 1.247 1.00 0.00 N ATOM 219 CA HIS A 16 6.231 0.760 2.495 1.00 0.00 C ATOM 220 C HIS A 16 5.439 1.889 3.165 1.00 0.00 C ATOM 221 O HIS A 16 6.005 2.849 3.647 1.00 0.00 O ATOM 222 CB HIS A 16 7.636 1.260 2.153 1.00 0.00 C ATOM 223 CG HIS A 16 8.497 1.220 3.385 1.00 0.00 C ATOM 224 ND1 HIS A 16 8.978 0.032 3.913 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.974 2.214 4.204 1.00 0.00 C ATOM 226 CE1 HIS A 16 9.707 0.337 5.002 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.737 1.654 5.224 1.00 0.00 N ATOM 0 H HIS A 16 5.002 -0.542 1.332 1.00 0.00 H new ATOM 0 HA HIS A 16 6.298 -0.085 3.180 1.00 0.00 H new ATOM 0 HB2 HIS A 16 8.074 0.640 1.371 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.587 2.277 1.764 1.00 0.00 H new ATOM 0 HD2 HIS A 16 8.786 3.270 4.076 1.00 0.00 H new ATOM 0 HE1 HIS A 16 10.207 -0.393 5.621 1.00 0.00 H new ATOM 0 HE2 HIS A 16 10.216 2.144 5.979 1.00 0.00 H new ATOM 235 N LEU A 17 4.135 1.792 3.191 1.00 0.00 N ATOM 236 CA LEU A 17 3.323 2.861 3.814 1.00 0.00 C ATOM 237 C LEU A 17 2.729 2.368 5.138 1.00 0.00 C ATOM 238 O LEU A 17 1.527 2.277 5.293 1.00 0.00 O ATOM 239 CB LEU A 17 2.198 3.219 2.856 1.00 0.00 C ATOM 240 CG LEU A 17 2.771 3.865 1.588 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.869 4.864 1.959 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.357 2.777 0.686 1.00 0.00 C ATOM 0 H LEU A 17 3.602 1.013 2.804 1.00 0.00 H new ATOM 0 HA LEU A 17 3.947 3.732 4.016 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.634 2.324 2.594 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.502 3.904 3.340 1.00 0.00 H new ATOM 0 HG LEU A 17 1.974 4.391 1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.270 5.317 1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.452 5.641 2.600 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.668 4.346 2.489 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.765 3.233 -0.216 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.150 2.252 1.218 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.574 2.070 0.413 1.00 0.00 H new ATOM 254 N ASP A 18 3.563 2.062 6.092 1.00 0.00 N ATOM 255 CA ASP A 18 3.060 1.587 7.415 1.00 0.00 C ATOM 256 C ASP A 18 1.880 0.628 7.215 1.00 0.00 C ATOM 257 O ASP A 18 0.736 0.998 7.394 1.00 0.00 O ATOM 258 CB ASP A 18 2.601 2.791 8.239 1.00 0.00 C ATOM 259 CG ASP A 18 1.816 2.308 9.461 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.114 1.229 9.943 1.00 0.00 O ATOM 261 OD2 ASP A 18 0.930 3.028 9.893 1.00 0.00 O ATOM 0 H ASP A 18 4.578 2.120 6.013 1.00 0.00 H new ATOM 0 HA ASP A 18 3.860 1.063 7.937 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.463 3.377 8.557 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.978 3.445 7.629 1.00 0.00 H new ATOM 266 N ILE A 19 2.141 -0.600 6.849 1.00 0.00 N ATOM 267 CA ILE A 19 1.026 -1.565 6.648 1.00 0.00 C ATOM 268 C ILE A 19 0.302 -1.789 7.980 1.00 0.00 C ATOM 269 O ILE A 19 0.913 -2.104 8.982 1.00 0.00 O ATOM 270 CB ILE A 19 1.594 -2.897 6.125 1.00 0.00 C ATOM 271 CG1 ILE A 19 2.094 -3.757 7.291 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.759 -2.618 5.175 1.00 0.00 C ATOM 273 CD1 ILE A 19 2.537 -5.123 6.769 1.00 0.00 C ATOM 0 H ILE A 19 3.076 -0.973 6.682 1.00 0.00 H new ATOM 0 HA ILE A 19 0.319 -1.167 5.920 1.00 0.00 H new ATOM 0 HB ILE A 19 0.803 -3.432 5.598 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.926 -3.261 7.791 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.303 -3.879 8.031 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.161 -3.561 4.805 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.408 -2.019 4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.540 -2.075 5.707 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.892 -5.732 7.600 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.694 -5.620 6.289 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.341 -4.992 6.045 1.00 0.00 H new ATOM 285 N ILE A 20 -0.993 -1.631 8.005 1.00 0.00 N ATOM 286 CA ILE A 20 -1.729 -1.848 9.282 1.00 0.00 C ATOM 287 C ILE A 20 -2.694 -3.022 9.129 1.00 0.00 C ATOM 288 O ILE A 20 -3.876 -2.848 8.909 1.00 0.00 O ATOM 289 CB ILE A 20 -2.508 -0.585 9.649 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.531 0.496 10.116 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.494 -0.898 10.776 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.586 -0.083 11.172 1.00 0.00 C ATOM 0 H ILE A 20 -1.568 -1.364 7.206 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.014 -2.072 10.074 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.056 -0.232 8.776 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.958 0.872 9.269 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.080 1.342 10.530 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.048 0.004 11.036 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.190 -1.669 10.447 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.947 -1.252 11.650 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.108 0.690 11.502 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.166 -0.438 12.024 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.026 -0.914 10.743 1.00 0.00 H new ATOM 304 N TRP A 21 -2.192 -4.219 9.245 1.00 0.00 N ATOM 305 CA TRP A 21 -3.072 -5.418 9.113 1.00 0.00 C ATOM 306 C TRP A 21 -4.182 -5.367 10.168 1.00 0.00 C ATOM 307 O TRP A 21 -4.489 -4.280 10.627 1.00 0.00 O ATOM 308 CB TRP A 21 -2.271 -6.720 9.290 1.00 0.00 C ATOM 309 CG TRP A 21 -1.050 -6.523 10.147 1.00 0.00 C ATOM 310 CD1 TRP A 21 0.073 -7.273 10.050 1.00 0.00 C ATOM 311 CD2 TRP A 21 -0.801 -5.564 11.225 1.00 0.00 C ATOM 312 NE1 TRP A 21 0.993 -6.833 10.982 1.00 0.00 N ATOM 313 CE2 TRP A 21 0.504 -5.783 11.729 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.565 -4.533 11.802 1.00 0.00 C ATOM 315 CZ2 TRP A 21 1.028 -5.011 12.767 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.040 -3.754 12.847 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.253 -3.993 13.328 1.00 0.00 C ATOM 318 OXT TRP A 21 -4.704 -6.419 10.498 1.00 0.00 O ATOM 0 H TRP A 21 -1.209 -4.421 9.426 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.504 -5.407 8.112 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -2.910 -7.480 9.740 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.970 -7.095 8.312 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.225 -8.086 9.355 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.922 -7.236 11.103 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.563 -4.339 11.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 2.026 -5.199 13.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.637 -2.966 13.282 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.651 -3.391 14.132 1.00 0.00 H new