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= -0.0992 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.753 -1.134 -6.647 1.00 0.00 N ATOM 25 CA CYS A 3 0.291 -1.415 -6.588 1.00 0.00 C ATOM 26 C CYS A 3 -0.394 -0.737 -7.781 1.00 0.00 C ATOM 27 O CYS A 3 0.150 0.162 -8.390 1.00 0.00 O ATOM 28 CB CYS A 3 -0.281 -0.865 -5.273 1.00 0.00 C ATOM 29 SG CYS A 3 -2.087 -0.777 -5.364 1.00 0.00 S ATOM 0 HA CYS A 3 0.115 -2.490 -6.630 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.018 -1.505 -4.443 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.129 0.126 -5.076 1.00 0.00 H new ATOM 34 N SER A 4 -1.586 -1.155 -8.118 1.00 0.00 N ATOM 35 CA SER A 4 -2.296 -0.524 -9.264 1.00 0.00 C ATOM 36 C SER A 4 -2.282 0.993 -9.085 1.00 0.00 C ATOM 37 O SER A 4 -1.917 1.734 -9.976 1.00 0.00 O ATOM 38 CB SER A 4 -3.742 -1.020 -9.308 1.00 0.00 C ATOM 39 OG SER A 4 -4.484 -0.226 -10.223 1.00 0.00 O ATOM 0 H SER A 4 -2.096 -1.904 -7.649 1.00 0.00 H new ATOM 0 HA SER A 4 -1.797 -0.790 -10.196 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.770 -2.067 -9.611 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.188 -0.964 -8.315 1.00 0.00 H new ATOM 0 HG SER A 4 -5.411 -0.543 -10.254 1.00 0.00 H new ATOM 45 N SER A 5 -2.668 1.458 -7.932 1.00 0.00 N ATOM 46 CA SER A 5 -2.670 2.924 -7.679 1.00 0.00 C ATOM 47 C SER A 5 -1.812 3.213 -6.435 1.00 0.00 C ATOM 48 O SER A 5 -2.116 2.768 -5.347 1.00 0.00 O ATOM 49 CB SER A 5 -4.109 3.400 -7.449 1.00 0.00 C ATOM 50 OG SER A 5 -4.223 3.975 -6.154 1.00 0.00 O ATOM 0 H SER A 5 -2.984 0.884 -7.150 1.00 0.00 H new ATOM 0 HA SER A 5 -2.257 3.454 -8.537 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.386 4.132 -8.208 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.799 2.562 -7.547 1.00 0.00 H new ATOM 0 HG SER A 5 -5.144 4.279 -6.011 1.00 0.00 H new ATOM 56 N LEU A 6 -0.730 3.931 -6.592 1.00 0.00 N ATOM 57 CA LEU A 6 0.160 4.216 -5.420 1.00 0.00 C ATOM 58 C LEU A 6 -0.587 4.983 -4.309 1.00 0.00 C ATOM 59 O LEU A 6 -0.116 5.063 -3.192 1.00 0.00 O ATOM 60 CB LEU A 6 1.369 5.041 -5.878 1.00 0.00 C ATOM 61 CG LEU A 6 2.529 4.097 -6.200 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.222 3.322 -7.482 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.812 4.910 -6.389 1.00 0.00 C ATOM 0 H LEU A 6 -0.422 4.333 -7.478 1.00 0.00 H new ATOM 0 HA LEU A 6 0.488 3.260 -5.012 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.110 5.631 -6.757 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.662 5.743 -5.098 1.00 0.00 H new ATOM 0 HG LEU A 6 2.661 3.395 -5.377 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.050 2.651 -7.708 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.310 2.740 -7.346 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.086 4.022 -8.307 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.638 4.237 -6.618 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.679 5.614 -7.210 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.034 5.458 -5.473 1.00 0.00 H new ATOM 75 N MET A 7 -1.728 5.565 -4.592 1.00 0.00 N ATOM 76 CA MET A 7 -2.452 6.329 -3.533 1.00 0.00 C ATOM 77 C MET A 7 -3.628 5.508 -2.972 1.00 0.00 C ATOM 78 O MET A 7 -4.615 6.059 -2.526 1.00 0.00 O ATOM 79 CB MET A 7 -2.984 7.630 -4.143 1.00 0.00 C ATOM 80 CG MET A 7 -3.786 8.413 -3.098 1.00 0.00 C ATOM 81 SD MET A 7 -3.117 10.087 -2.954 1.00 0.00 S ATOM 82 CE MET A 7 -3.931 10.784 -4.412 1.00 0.00 C ATOM 0 H MET A 7 -2.185 5.543 -5.504 1.00 0.00 H new ATOM 0 HA MET A 7 -1.764 6.544 -2.716 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.154 8.237 -4.505 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.614 7.406 -5.004 1.00 0.00 H new ATOM 0 HG2 MET A 7 -4.837 8.453 -3.386 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.739 7.907 -2.134 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.653 11.833 -4.518 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.619 10.235 -5.300 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.012 10.705 -4.298 1.00 0.00 H new ATOM 92 N ASP A 8 -3.541 4.202 -2.977 1.00 0.00 N ATOM 93 CA ASP A 8 -4.663 3.384 -2.430 1.00 0.00 C ATOM 94 C ASP A 8 -4.563 3.350 -0.904 1.00 0.00 C ATOM 95 O ASP A 8 -3.814 4.097 -0.305 1.00 0.00 O ATOM 96 CB ASP A 8 -4.582 1.954 -2.971 1.00 0.00 C ATOM 97 CG ASP A 8 -5.993 1.432 -3.246 1.00 0.00 C ATOM 98 OD1 ASP A 8 -6.937 2.124 -2.903 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.105 0.348 -3.796 1.00 0.00 O ATOM 0 H ASP A 8 -2.747 3.671 -3.334 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.611 3.829 -2.733 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -3.990 1.933 -3.886 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.078 1.309 -2.251 1.00 0.00 H new ATOM 104 N LYS A 9 -5.306 2.485 -0.269 1.00 0.00 N ATOM 105 CA LYS A 9 -5.243 2.404 1.220 1.00 0.00 C ATOM 106 C LYS A 9 -4.470 1.140 1.634 1.00 0.00 C ATOM 107 O LYS A 9 -3.321 1.215 2.020 1.00 0.00 O ATOM 108 CB LYS A 9 -6.664 2.380 1.806 1.00 0.00 C ATOM 109 CG LYS A 9 -7.479 3.565 1.266 1.00 0.00 C ATOM 110 CD LYS A 9 -6.938 4.874 1.850 1.00 0.00 C ATOM 111 CE LYS A 9 -5.829 5.417 0.947 1.00 0.00 C ATOM 112 NZ LYS A 9 -5.903 6.905 0.912 1.00 0.00 N ATOM 0 H LYS A 9 -5.952 1.833 -0.714 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.724 3.280 1.609 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.156 1.442 1.548 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.618 2.426 2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.423 3.591 0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.530 3.446 1.529 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.742 5.605 1.936 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.552 4.704 2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.855 5.099 1.318 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.934 5.013 -0.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.150 7.276 0.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.829 7.198 0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.782 7.281 1.874 1.00 0.00 H new ATOM 126 N GLU A 10 -5.074 -0.022 1.561 1.00 0.00 N ATOM 127 CA GLU A 10 -4.342 -1.259 1.955 1.00 0.00 C ATOM 128 C GLU A 10 -3.390 -1.670 0.833 1.00 0.00 C ATOM 129 O GLU A 10 -2.324 -2.203 1.072 1.00 0.00 O ATOM 130 CB GLU A 10 -5.336 -2.392 2.216 1.00 0.00 C ATOM 131 CG GLU A 10 -6.636 -1.809 2.763 1.00 0.00 C ATOM 132 CD GLU A 10 -7.479 -2.925 3.381 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.749 -3.890 2.685 1.00 0.00 O ATOM 134 OE2 GLU A 10 -7.841 -2.796 4.539 1.00 0.00 O ATOM 0 H GLU A 10 -6.034 -0.163 1.248 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.774 -1.062 2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.530 -2.940 1.294 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.916 -3.103 2.927 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.418 -1.047 3.512 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.192 -1.320 1.963 1.00 0.00 H new ATOM 141 N CYS A 11 -3.754 -1.409 -0.392 1.00 0.00 N ATOM 142 CA CYS A 11 -2.860 -1.765 -1.522 1.00 0.00 C ATOM 143 C CYS A 11 -1.608 -0.902 -1.414 1.00 0.00 C ATOM 144 O CYS A 11 -0.580 -1.185 -1.997 1.00 0.00 O ATOM 145 CB CYS A 11 -3.580 -1.479 -2.842 1.00 0.00 C ATOM 146 SG CYS A 11 -2.710 -2.300 -4.197 1.00 0.00 S ATOM 0 H CYS A 11 -4.633 -0.964 -0.656 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.592 -2.821 -1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.610 -1.833 -2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.621 -0.404 -3.020 1.00 0.00 H new ATOM 151 N VAL A 12 -1.705 0.156 -0.663 1.00 0.00 N ATOM 152 CA VAL A 12 -0.556 1.072 -0.479 1.00 0.00 C ATOM 153 C VAL A 12 0.399 0.510 0.583 1.00 0.00 C ATOM 154 O VAL A 12 1.600 0.665 0.493 1.00 0.00 O ATOM 155 CB VAL A 12 -1.111 2.429 -0.039 1.00 0.00 C ATOM 156 CG1 VAL A 12 -0.038 3.234 0.679 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.581 3.188 -1.274 1.00 0.00 C ATOM 0 H VAL A 12 -2.550 0.427 -0.160 1.00 0.00 H new ATOM 0 HA VAL A 12 0.005 1.179 -1.408 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.944 2.275 0.647 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.449 4.196 0.985 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.299 2.687 1.559 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.805 3.397 0.008 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.979 4.158 -0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.741 3.334 -1.953 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.360 2.616 -1.778 1.00 0.00 H new ATOM 167 N TYR A 13 -0.124 -0.137 1.589 1.00 0.00 N ATOM 168 CA TYR A 13 0.749 -0.700 2.653 1.00 0.00 C ATOM 169 C TYR A 13 1.703 -1.724 2.044 1.00 0.00 C ATOM 170 O TYR A 13 2.756 -2.005 2.582 1.00 0.00 O ATOM 171 CB TYR A 13 -0.122 -1.382 3.708 1.00 0.00 C ATOM 172 CG TYR A 13 -1.059 -0.367 4.311 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.634 0.956 4.497 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.354 -0.744 4.684 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.505 1.898 5.056 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.224 0.200 5.243 1.00 0.00 C ATOM 177 CZ TYR A 13 -2.799 1.521 5.429 1.00 0.00 C ATOM 178 OH TYR A 13 -3.657 2.450 5.980 1.00 0.00 O ATOM 0 H TYR A 13 -1.123 -0.299 1.718 1.00 0.00 H new ATOM 0 HA TYR A 13 1.326 0.102 3.114 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.690 -2.196 3.257 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.504 -1.822 4.484 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.365 1.248 4.209 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.682 -1.763 4.541 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.178 2.917 5.199 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.223 -0.091 5.531 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.516 2.023 6.181 1.00 0.00 H new ATOM 188 N PHE A 14 1.339 -2.292 0.932 1.00 0.00 N ATOM 189 CA PHE A 14 2.220 -3.307 0.297 1.00 0.00 C ATOM 190 C PHE A 14 3.517 -2.653 -0.191 1.00 0.00 C ATOM 191 O PHE A 14 4.549 -3.290 -0.261 1.00 0.00 O ATOM 192 CB PHE A 14 1.481 -3.950 -0.878 1.00 0.00 C ATOM 193 CG PHE A 14 0.106 -4.391 -0.425 1.00 0.00 C ATOM 194 CD1 PHE A 14 -0.165 -4.561 0.941 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.898 -4.633 -1.369 1.00 0.00 C ATOM 196 CE1 PHE A 14 -1.436 -4.968 1.360 1.00 0.00 C ATOM 197 CE2 PHE A 14 -2.170 -5.041 -0.949 1.00 0.00 C ATOM 198 CZ PHE A 14 -2.438 -5.208 0.415 1.00 0.00 C ATOM 0 H PHE A 14 0.470 -2.098 0.435 1.00 0.00 H new ATOM 0 HA PHE A 14 2.475 -4.073 1.030 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.395 -3.240 -1.700 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.044 -4.805 -1.253 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.610 -4.377 1.671 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.692 -4.505 -2.421 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.643 -5.097 2.412 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.945 -5.227 -1.678 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.420 -5.522 0.737 1.00 0.00 H new ATOM 208 N CYS A 15 3.483 -1.389 -0.530 1.00 0.00 N ATOM 209 CA CYS A 15 4.728 -0.718 -1.008 1.00 0.00 C ATOM 210 C CYS A 15 5.575 -0.252 0.186 1.00 0.00 C ATOM 211 O CYS A 15 6.383 0.647 0.062 1.00 0.00 O ATOM 212 CB CYS A 15 4.357 0.490 -1.867 1.00 0.00 C ATOM 213 SG CYS A 15 4.730 0.136 -3.601 1.00 0.00 S ATOM 0 H CYS A 15 2.653 -0.797 -0.497 1.00 0.00 H new ATOM 0 HA CYS A 15 5.307 -1.428 -1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.298 0.720 -1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.912 1.368 -1.537 1.00 0.00 H new ATOM 0 HG CYS A 15 4.412 1.163 -4.332 1.00 0.00 H new ATOM 218 N HIS A 16 5.406 -0.854 1.337 1.00 0.00 N ATOM 219 CA HIS A 16 6.212 -0.440 2.524 1.00 0.00 C ATOM 220 C HIS A 16 5.650 0.858 3.113 1.00 0.00 C ATOM 221 O HIS A 16 6.388 1.752 3.477 1.00 0.00 O ATOM 222 CB HIS A 16 7.665 -0.215 2.099 1.00 0.00 C ATOM 223 CG HIS A 16 8.583 -0.930 3.052 1.00 0.00 C ATOM 224 ND1 HIS A 16 9.308 -2.052 2.679 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.906 -0.696 4.365 1.00 0.00 C ATOM 226 CE1 HIS A 16 10.023 -2.446 3.748 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.815 -1.654 4.804 1.00 0.00 N ATOM 0 H HIS A 16 4.746 -1.613 1.505 1.00 0.00 H new ATOM 0 HA HIS A 16 6.165 -1.226 3.278 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.819 -0.582 1.084 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.892 0.851 2.090 1.00 0.00 H new ATOM 0 HD2 HIS A 16 8.514 0.110 4.967 1.00 0.00 H new ATOM 0 HE1 HIS A 16 10.685 -3.299 3.752 1.00 0.00 H new ATOM 0 HE2 HIS A 16 10.232 -1.734 5.731 1.00 0.00 H new ATOM 235 N LEU A 17 4.351 0.978 3.207 1.00 0.00 N ATOM 236 CA LEU A 17 3.757 2.219 3.762 1.00 0.00 C ATOM 237 C LEU A 17 3.141 1.935 5.135 1.00 0.00 C ATOM 238 O LEU A 17 1.948 2.062 5.328 1.00 0.00 O ATOM 239 CB LEU A 17 2.666 2.702 2.820 1.00 0.00 C ATOM 240 CG LEU A 17 3.299 3.411 1.622 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.480 2.416 0.475 1.00 0.00 C ATOM 242 CD2 LEU A 17 2.389 4.553 1.166 1.00 0.00 C ATOM 0 H LEU A 17 3.679 0.266 2.921 1.00 0.00 H new ATOM 0 HA LEU A 17 4.532 2.978 3.867 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.065 1.858 2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.994 3.381 3.344 1.00 0.00 H new ATOM 0 HG LEU A 17 4.270 3.812 1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.931 2.922 -0.378 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.129 1.602 0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.509 2.013 0.186 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.840 5.059 0.312 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.417 4.151 0.878 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.260 5.264 1.982 1.00 0.00 H new ATOM 254 N ASP A 18 3.949 1.561 6.087 1.00 0.00 N ATOM 255 CA ASP A 18 3.427 1.273 7.456 1.00 0.00 C ATOM 256 C ASP A 18 2.088 0.534 7.361 1.00 0.00 C ATOM 257 O ASP A 18 1.041 1.101 7.601 1.00 0.00 O ATOM 258 CB ASP A 18 3.228 2.592 8.207 1.00 0.00 C ATOM 259 CG ASP A 18 2.426 2.338 9.485 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.498 1.233 9.997 1.00 0.00 O ATOM 261 OD2 ASP A 18 1.753 3.254 9.930 1.00 0.00 O ATOM 0 H ASP A 18 4.956 1.441 5.977 1.00 0.00 H new ATOM 0 HA ASP A 18 4.142 0.647 7.990 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.195 3.031 8.453 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.705 3.308 7.573 1.00 0.00 H new ATOM 266 N ILE A 19 2.108 -0.726 7.015 1.00 0.00 N ATOM 267 CA ILE A 19 0.832 -1.486 6.910 1.00 0.00 C ATOM 268 C ILE A 19 0.118 -1.467 8.266 1.00 0.00 C ATOM 269 O ILE A 19 0.691 -1.804 9.282 1.00 0.00 O ATOM 270 CB ILE A 19 1.133 -2.936 6.494 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.531 -3.768 7.720 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.280 -2.951 5.483 1.00 0.00 C ATOM 273 CD1 ILE A 19 1.713 -5.229 7.312 1.00 0.00 C ATOM 0 H ILE A 19 2.951 -1.259 6.801 1.00 0.00 H new ATOM 0 HA ILE A 19 0.189 -1.026 6.160 1.00 0.00 H new ATOM 0 HB ILE A 19 0.238 -3.366 6.045 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.456 -3.382 8.149 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.764 -3.688 8.491 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.492 -3.979 5.189 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.997 -2.373 4.603 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.169 -2.512 5.935 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.996 -5.818 8.185 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.778 -5.612 6.903 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.496 -5.301 6.557 1.00 0.00 H new ATOM 285 N ILE A 20 -1.127 -1.076 8.296 1.00 0.00 N ATOM 286 CA ILE A 20 -1.851 -1.052 9.599 1.00 0.00 C ATOM 287 C ILE A 20 -3.002 -2.055 9.568 1.00 0.00 C ATOM 288 O ILE A 20 -4.150 -1.698 9.389 1.00 0.00 O ATOM 289 CB ILE A 20 -2.399 0.351 9.859 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.243 1.292 10.207 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.388 0.310 11.025 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.377 0.661 11.298 1.00 0.00 C ATOM 0 H ILE A 20 -1.669 -0.776 7.486 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.160 -1.322 10.398 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.908 0.711 8.965 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.641 1.489 9.320 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.632 2.252 10.547 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.777 1.312 11.208 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.212 -0.360 10.780 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.881 -0.051 11.920 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.445 1.333 11.544 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.982 0.487 12.188 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.024 -0.288 10.941 1.00 0.00 H new ATOM 304 N TRP A 21 -2.702 -3.312 9.744 1.00 0.00 N ATOM 305 CA TRP A 21 -3.783 -4.340 9.727 1.00 0.00 C ATOM 306 C TRP A 21 -4.848 -3.982 10.767 1.00 0.00 C ATOM 307 O TRP A 21 -4.811 -4.552 11.844 1.00 0.00 O ATOM 308 CB TRP A 21 -3.227 -5.741 10.036 1.00 0.00 C ATOM 309 CG TRP A 21 -1.966 -5.680 10.853 1.00 0.00 C ATOM 310 CD1 TRP A 21 -0.988 -6.615 10.809 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.528 -4.685 11.832 1.00 0.00 C ATOM 312 NE1 TRP A 21 0.019 -6.258 11.684 1.00 0.00 N ATOM 313 CE2 TRP A 21 -0.264 -5.077 12.337 1.00 0.00 C ATOM 314 CE3 TRP A 21 -2.091 -3.493 12.321 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.412 -4.317 13.291 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.412 -2.724 13.281 1.00 0.00 C ATOM 317 CH2 TRP A 21 -0.164 -3.137 13.766 1.00 0.00 C ATOM 318 OXT TRP A 21 -5.682 -3.143 10.467 1.00 0.00 O ATOM 0 H TRP A 21 -1.760 -3.672 9.898 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.220 -4.354 8.729 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.979 -6.319 10.573 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.028 -6.266 9.102 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.994 -7.499 10.189 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.869 -6.802 11.830 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -3.053 -3.166 11.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.375 -4.639 13.660 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.854 -1.809 13.647 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.352 -2.543 14.506 1.00 0.00 H new