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= -0.0429 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 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.701 X(o=-0.7,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.770 -1.010 -6.503 1.00 0.00 N ATOM 25 CA CYS A 3 0.321 -1.364 -6.510 1.00 0.00 C ATOM 26 C CYS A 3 -0.354 -0.657 -7.692 1.00 0.00 C ATOM 27 O CYS A 3 0.170 0.294 -8.235 1.00 0.00 O ATOM 28 CB CYS A 3 -0.326 -0.918 -5.187 1.00 0.00 C ATOM 29 SG CYS A 3 -2.130 -0.891 -5.350 1.00 0.00 S ATOM 0 HA CYS A 3 0.200 -2.442 -6.612 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.036 -1.597 -4.385 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.036 0.073 -4.912 1.00 0.00 H new ATOM 34 N SER A 4 -1.512 -1.111 -8.093 1.00 0.00 N ATOM 35 CA SER A 4 -2.212 -0.456 -9.235 1.00 0.00 C ATOM 36 C SER A 4 -2.135 1.060 -9.067 1.00 0.00 C ATOM 37 O SER A 4 -1.714 1.775 -9.955 1.00 0.00 O ATOM 38 CB SER A 4 -3.676 -0.895 -9.257 1.00 0.00 C ATOM 39 OG SER A 4 -4.395 -0.084 -10.177 1.00 0.00 O ATOM 0 H SER A 4 -2.002 -1.905 -7.680 1.00 0.00 H new ATOM 0 HA SER A 4 -1.736 -0.745 -10.172 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.749 -1.944 -9.545 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.109 -0.807 -8.261 1.00 0.00 H new ATOM 0 HG SER A 4 -5.334 -0.364 -10.195 1.00 0.00 H new ATOM 45 N SER A 5 -2.532 1.552 -7.930 1.00 0.00 N ATOM 46 CA SER A 5 -2.477 3.021 -7.692 1.00 0.00 C ATOM 47 C SER A 5 -1.781 3.283 -6.344 1.00 0.00 C ATOM 48 O SER A 5 -2.253 2.865 -5.305 1.00 0.00 O ATOM 49 CB SER A 5 -3.902 3.586 -7.669 1.00 0.00 C ATOM 50 OG SER A 5 -4.142 4.229 -6.423 1.00 0.00 O ATOM 0 H SER A 5 -2.893 1.000 -7.152 1.00 0.00 H new ATOM 0 HA SER A 5 -1.916 3.509 -8.489 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.036 4.294 -8.487 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.624 2.784 -7.820 1.00 0.00 H new ATOM 0 HG SER A 5 -5.053 4.590 -6.411 1.00 0.00 H new ATOM 56 N LEU A 6 -0.653 3.948 -6.354 1.00 0.00 N ATOM 57 CA LEU A 6 0.082 4.207 -5.074 1.00 0.00 C ATOM 58 C LEU A 6 -0.775 5.019 -4.081 1.00 0.00 C ATOM 59 O LEU A 6 -0.446 5.110 -2.914 1.00 0.00 O ATOM 60 CB LEU A 6 1.374 4.978 -5.369 1.00 0.00 C ATOM 61 CG LEU A 6 2.527 3.985 -5.531 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.368 3.221 -6.847 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.856 4.744 -5.539 1.00 0.00 C ATOM 0 H LEU A 6 -0.208 4.323 -7.192 1.00 0.00 H new ATOM 0 HA LEU A 6 0.311 3.243 -4.620 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.259 5.571 -6.276 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.589 5.674 -4.559 1.00 0.00 H new ATOM 0 HG LEU A 6 2.515 3.279 -4.700 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.191 2.515 -6.959 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.422 2.679 -6.841 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.378 3.924 -7.680 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.678 4.037 -5.654 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.866 5.451 -6.369 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.972 5.285 -4.600 1.00 0.00 H new ATOM 75 N MET A 7 -1.852 5.626 -4.516 1.00 0.00 N ATOM 76 CA MET A 7 -2.683 6.433 -3.575 1.00 0.00 C ATOM 77 C MET A 7 -3.738 5.552 -2.891 1.00 0.00 C ATOM 78 O MET A 7 -4.472 6.009 -2.038 1.00 0.00 O ATOM 79 CB MET A 7 -3.379 7.555 -4.353 1.00 0.00 C ATOM 80 CG MET A 7 -4.185 8.431 -3.391 1.00 0.00 C ATOM 81 SD MET A 7 -4.914 9.813 -4.305 1.00 0.00 S ATOM 82 CE MET A 7 -6.542 9.772 -3.515 1.00 0.00 C ATOM 0 H MET A 7 -2.189 5.597 -5.478 1.00 0.00 H new ATOM 0 HA MET A 7 -2.035 6.857 -2.808 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.639 8.160 -4.877 1.00 0.00 H new ATOM 0 HB3 MET A 7 -4.037 7.130 -5.111 1.00 0.00 H new ATOM 0 HG2 MET A 7 -4.969 7.842 -2.915 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.540 8.806 -2.596 1.00 0.00 H new ATOM 0 HE1 MET A 7 -7.170 10.557 -3.935 1.00 0.00 H new ATOM 0 HE2 MET A 7 -7.007 8.802 -3.691 1.00 0.00 H new ATOM 0 HE3 MET A 7 -6.430 9.932 -2.443 1.00 0.00 H new ATOM 92 N ASP A 8 -3.825 4.299 -3.251 1.00 0.00 N ATOM 93 CA ASP A 8 -4.839 3.411 -2.607 1.00 0.00 C ATOM 94 C ASP A 8 -4.649 3.439 -1.088 1.00 0.00 C ATOM 95 O ASP A 8 -3.966 4.291 -0.554 1.00 0.00 O ATOM 96 CB ASP A 8 -4.669 1.973 -3.113 1.00 0.00 C ATOM 97 CG ASP A 8 -6.022 1.259 -3.087 1.00 0.00 C ATOM 98 OD1 ASP A 8 -6.721 1.394 -2.096 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.336 0.590 -4.058 1.00 0.00 O ATOM 0 H ASP A 8 -3.242 3.853 -3.959 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.838 3.766 -2.860 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.268 1.978 -4.127 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.952 1.439 -2.489 1.00 0.00 H new ATOM 104 N LYS A 9 -5.247 2.515 -0.387 1.00 0.00 N ATOM 105 CA LYS A 9 -5.098 2.493 1.100 1.00 0.00 C ATOM 106 C LYS A 9 -4.382 1.203 1.536 1.00 0.00 C ATOM 107 O LYS A 9 -3.207 1.220 1.844 1.00 0.00 O ATOM 108 CB LYS A 9 -6.479 2.586 1.769 1.00 0.00 C ATOM 109 CG LYS A 9 -7.362 3.622 1.046 1.00 0.00 C ATOM 110 CD LYS A 9 -6.647 4.977 0.962 1.00 0.00 C ATOM 111 CE LYS A 9 -5.938 5.276 2.286 1.00 0.00 C ATOM 112 NZ LYS A 9 -6.006 6.737 2.567 1.00 0.00 N ATOM 0 H LYS A 9 -5.831 1.775 -0.776 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.500 3.350 1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.964 1.610 1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.364 2.866 2.816 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.600 3.268 0.043 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.307 3.736 1.577 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.924 4.966 0.147 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.367 5.765 0.739 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.406 4.717 3.096 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.898 4.953 2.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.525 6.940 3.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.540 7.260 1.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.001 7.032 2.633 1.00 0.00 H new ATOM 126 N GLU A 10 -5.063 0.083 1.572 1.00 0.00 N ATOM 127 CA GLU A 10 -4.386 -1.176 1.993 1.00 0.00 C ATOM 128 C GLU A 10 -3.446 -1.635 0.884 1.00 0.00 C ATOM 129 O GLU A 10 -2.406 -2.212 1.135 1.00 0.00 O ATOM 130 CB GLU A 10 -5.428 -2.263 2.259 1.00 0.00 C ATOM 131 CG GLU A 10 -6.699 -1.622 2.808 1.00 0.00 C ATOM 132 CD GLU A 10 -7.571 -2.692 3.467 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.040 -3.742 3.792 1.00 0.00 O ATOM 134 OE2 GLU A 10 -8.753 -2.445 3.636 1.00 0.00 O ATOM 0 H GLU A 10 -6.049 -0.010 1.330 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.819 -0.994 2.906 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.648 -2.804 1.339 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.038 -2.990 2.971 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.444 -0.849 3.533 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.250 -1.135 2.003 1.00 0.00 H new ATOM 141 N CYS A 11 -3.791 -1.364 -0.343 1.00 0.00 N ATOM 142 CA CYS A 11 -2.904 -1.762 -1.464 1.00 0.00 C ATOM 143 C CYS A 11 -1.632 -0.930 -1.364 1.00 0.00 C ATOM 144 O CYS A 11 -0.606 -1.254 -1.929 1.00 0.00 O ATOM 145 CB CYS A 11 -3.609 -1.485 -2.792 1.00 0.00 C ATOM 146 SG CYS A 11 -2.758 -2.364 -4.123 1.00 0.00 S ATOM 0 H CYS A 11 -4.649 -0.884 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.665 -2.824 -1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.649 -1.806 -2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.616 -0.414 -2.996 1.00 0.00 H new ATOM 151 N VAL A 12 -1.707 0.147 -0.636 1.00 0.00 N ATOM 152 CA VAL A 12 -0.535 1.035 -0.462 1.00 0.00 C ATOM 153 C VAL A 12 0.400 0.460 0.612 1.00 0.00 C ATOM 154 O VAL A 12 1.605 0.580 0.526 1.00 0.00 O ATOM 155 CB VAL A 12 -1.048 2.413 -0.042 1.00 0.00 C ATOM 156 CG1 VAL A 12 0.053 3.203 0.650 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.513 3.163 -1.285 1.00 0.00 C ATOM 0 H VAL A 12 -2.549 0.452 -0.147 1.00 0.00 H new ATOM 0 HA VAL A 12 0.028 1.114 -1.392 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.876 2.292 0.656 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.330 4.181 0.942 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.385 2.664 1.537 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.893 3.331 -0.033 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.882 4.148 -0.999 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.678 3.275 -1.976 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.313 2.603 -1.770 1.00 0.00 H new ATOM 167 N TYR A 13 -0.145 -0.161 1.621 1.00 0.00 N ATOM 168 CA TYR A 13 0.710 -0.736 2.694 1.00 0.00 C ATOM 169 C TYR A 13 1.638 -1.790 2.101 1.00 0.00 C ATOM 170 O TYR A 13 2.669 -2.109 2.657 1.00 0.00 O ATOM 171 CB TYR A 13 -0.182 -1.379 3.757 1.00 0.00 C ATOM 172 CG TYR A 13 -1.091 -0.330 4.342 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.630 0.983 4.509 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.396 -0.666 4.720 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.475 1.957 5.052 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.240 0.309 5.264 1.00 0.00 C ATOM 177 CZ TYR A 13 -2.779 1.621 5.430 1.00 0.00 C ATOM 178 OH TYR A 13 -3.613 2.583 5.966 1.00 0.00 O ATOM 0 H TYR A 13 -1.148 -0.295 1.748 1.00 0.00 H new ATOM 0 HA TYR A 13 1.309 0.055 3.147 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.771 -2.183 3.316 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.430 -1.825 4.541 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.377 1.243 4.219 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.752 -1.678 4.592 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.120 2.969 5.179 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.247 0.050 5.556 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.483 2.183 6.173 1.00 0.00 H new ATOM 188 N PHE A 14 1.276 -2.341 0.980 1.00 0.00 N ATOM 189 CA PHE A 14 2.134 -3.383 0.359 1.00 0.00 C ATOM 190 C PHE A 14 3.454 -2.767 -0.117 1.00 0.00 C ATOM 191 O PHE A 14 4.470 -3.432 -0.167 1.00 0.00 O ATOM 192 CB PHE A 14 1.387 -4.014 -0.818 1.00 0.00 C ATOM 193 CG PHE A 14 0.007 -4.437 -0.365 1.00 0.00 C ATOM 194 CD1 PHE A 14 -0.268 -4.600 1.002 1.00 0.00 C ATOM 195 CD2 PHE A 14 -1.001 -4.667 -1.310 1.00 0.00 C ATOM 196 CE1 PHE A 14 -1.544 -4.988 1.420 1.00 0.00 C ATOM 197 CE2 PHE A 14 -2.278 -5.056 -0.889 1.00 0.00 C ATOM 198 CZ PHE A 14 -2.549 -5.215 0.476 1.00 0.00 C ATOM 0 H PHE A 14 0.424 -2.115 0.467 1.00 0.00 H new ATOM 0 HA PHE A 14 2.362 -4.153 1.096 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.310 -3.301 -1.639 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.939 -4.875 -1.194 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.508 -4.425 1.732 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.793 -4.544 -2.363 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.753 -5.112 2.472 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.055 -5.234 -1.617 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.535 -5.513 0.799 1.00 0.00 H new ATOM 208 N CYS A 15 3.461 -1.506 -0.466 1.00 0.00 N ATOM 209 CA CYS A 15 4.732 -0.874 -0.931 1.00 0.00 C ATOM 210 C CYS A 15 5.580 -0.433 0.272 1.00 0.00 C ATOM 211 O CYS A 15 6.413 0.443 0.157 1.00 0.00 O ATOM 212 CB CYS A 15 4.414 0.349 -1.792 1.00 0.00 C ATOM 213 SG CYS A 15 4.966 0.054 -3.491 1.00 0.00 S ATOM 0 H CYS A 15 2.648 -0.890 -0.449 1.00 0.00 H new ATOM 0 HA CYS A 15 5.290 -1.605 -1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.343 0.549 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.909 1.231 -1.386 1.00 0.00 H new ATOM 0 HG CYS A 15 4.693 1.093 -4.223 1.00 0.00 H new ATOM 218 N HIS A 16 5.383 -1.028 1.422 1.00 0.00 N ATOM 219 CA HIS A 16 6.189 -0.634 2.615 1.00 0.00 C ATOM 220 C HIS A 16 5.660 0.688 3.183 1.00 0.00 C ATOM 221 O HIS A 16 6.421 1.562 3.551 1.00 0.00 O ATOM 222 CB HIS A 16 7.654 -0.459 2.205 1.00 0.00 C ATOM 223 CG HIS A 16 8.544 -1.072 3.249 1.00 0.00 C ATOM 224 ND1 HIS A 16 9.919 -0.901 3.242 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.270 -1.859 4.341 1.00 0.00 C ATOM 226 CE1 HIS A 16 10.417 -1.570 4.298 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.455 -2.172 5.002 1.00 0.00 N ATOM 0 H HIS A 16 4.700 -1.768 1.585 1.00 0.00 H new ATOM 0 HA HIS A 16 6.111 -1.412 3.375 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.831 -0.931 1.239 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.886 0.600 2.090 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.285 -2.185 4.641 1.00 0.00 H new ATOM 0 HE1 HIS A 16 11.467 -1.615 4.546 1.00 0.00 H new ATOM 0 HE2 HIS A 16 9.565 -2.739 5.843 1.00 0.00 H new ATOM 235 N LEU A 17 4.365 0.850 3.252 1.00 0.00 N ATOM 236 CA LEU A 17 3.798 2.114 3.785 1.00 0.00 C ATOM 237 C LEU A 17 3.165 1.865 5.155 1.00 0.00 C ATOM 238 O LEU A 17 1.974 2.029 5.336 1.00 0.00 O ATOM 239 CB LEU A 17 2.729 2.611 2.824 1.00 0.00 C ATOM 240 CG LEU A 17 3.390 3.280 1.618 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.541 2.264 0.485 1.00 0.00 C ATOM 242 CD2 LEU A 17 2.522 4.448 1.143 1.00 0.00 C ATOM 0 H LEU A 17 3.677 0.156 2.960 1.00 0.00 H new ATOM 0 HA LEU A 17 4.590 2.855 3.888 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.107 1.779 2.495 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.072 3.319 3.330 1.00 0.00 H new ATOM 0 HG LEU A 17 4.374 3.650 1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.012 2.743 -0.373 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.160 1.433 0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.558 1.891 0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.993 4.925 0.283 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.537 4.077 0.858 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.417 5.174 1.949 1.00 0.00 H new ATOM 254 N ASP A 18 3.953 1.481 6.119 1.00 0.00 N ATOM 255 CA ASP A 18 3.412 1.226 7.486 1.00 0.00 C ATOM 256 C ASP A 18 2.053 0.523 7.391 1.00 0.00 C ATOM 257 O ASP A 18 1.020 1.126 7.605 1.00 0.00 O ATOM 258 CB ASP A 18 3.243 2.559 8.218 1.00 0.00 C ATOM 259 CG ASP A 18 2.426 2.346 9.493 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.954 1.758 10.422 1.00 0.00 O ATOM 261 OD2 ASP A 18 1.283 2.774 9.519 1.00 0.00 O ATOM 0 H ASP A 18 4.957 1.331 6.019 1.00 0.00 H new ATOM 0 HA ASP A 18 4.106 0.588 8.033 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.219 2.976 8.465 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.744 3.280 7.571 1.00 0.00 H new ATOM 266 N ILE A 19 2.040 -0.745 7.073 1.00 0.00 N ATOM 267 CA ILE A 19 0.744 -1.469 6.970 1.00 0.00 C ATOM 268 C ILE A 19 0.022 -1.414 8.320 1.00 0.00 C ATOM 269 O ILE A 19 0.579 -1.759 9.343 1.00 0.00 O ATOM 270 CB ILE A 19 1.005 -2.932 6.571 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.366 -3.763 7.809 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.161 -2.992 5.572 1.00 0.00 C ATOM 273 CD1 ILE A 19 1.506 -5.234 7.417 1.00 0.00 C ATOM 0 H ILE A 19 2.869 -1.307 6.881 1.00 0.00 H new ATOM 0 HA ILE A 19 0.119 -0.999 6.211 1.00 0.00 H new ATOM 0 HB ILE A 19 0.101 -3.339 6.117 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.298 -3.402 8.243 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.595 -3.651 8.572 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.345 -4.029 5.290 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.905 -2.415 4.684 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.059 -2.576 6.029 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.762 -5.822 8.298 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.563 -5.592 7.004 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.293 -5.338 6.670 1.00 0.00 H new ATOM 285 N ILE A 20 -1.210 -0.987 8.339 1.00 0.00 N ATOM 286 CA ILE A 20 -1.942 -0.927 9.636 1.00 0.00 C ATOM 287 C ILE A 20 -3.123 -1.895 9.607 1.00 0.00 C ATOM 288 O ILE A 20 -4.257 -1.505 9.417 1.00 0.00 O ATOM 289 CB ILE A 20 -2.448 0.495 9.878 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.266 1.402 10.223 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.444 0.495 11.039 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.425 0.757 11.327 1.00 0.00 C ATOM 0 H ILE A 20 -1.738 -0.680 7.522 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.265 -1.210 10.442 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.941 0.862 8.978 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.653 1.570 9.337 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.627 2.377 10.550 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.804 1.510 11.210 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.287 -0.152 10.796 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.953 0.128 11.940 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.416 1.406 11.570 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.040 0.612 12.215 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.051 -0.208 10.983 1.00 0.00 H new ATOM 304 N TRP A 21 -2.863 -3.159 9.798 1.00 0.00 N ATOM 305 CA TRP A 21 -3.975 -4.153 9.784 1.00 0.00 C ATOM 306 C TRP A 21 -5.035 -3.752 10.811 1.00 0.00 C ATOM 307 O TRP A 21 -5.000 -4.284 11.908 1.00 0.00 O ATOM 308 CB TRP A 21 -3.464 -5.568 10.111 1.00 0.00 C ATOM 309 CG TRP A 21 -2.207 -5.537 10.935 1.00 0.00 C ATOM 310 CD1 TRP A 21 -1.258 -6.502 10.907 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.746 -4.545 11.908 1.00 0.00 C ATOM 312 NE1 TRP A 21 -0.246 -6.166 11.786 1.00 0.00 N ATOM 313 CE2 TRP A 21 -0.498 -4.971 12.426 1.00 0.00 C ATOM 314 CE3 TRP A 21 -2.275 -3.331 12.381 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.195 -4.222 13.377 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.580 -2.574 13.339 1.00 0.00 C ATOM 317 CH2 TRP A 21 -0.348 -3.020 13.835 1.00 0.00 C ATOM 318 OXT TRP A 21 -5.865 -2.919 10.483 1.00 0.00 O ATOM 0 H TRP A 21 -1.934 -3.546 9.962 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.406 -4.164 8.783 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.237 -6.117 10.649 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.276 -6.109 9.183 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -1.287 -7.392 10.296 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.587 -6.734 11.942 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.224 -2.978 12.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.145 -4.569 13.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.998 -1.644 13.695 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.182 -2.434 14.572 1.00 0.00 H new