USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 157 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 1 CYS N :NH3+ -110:sc= 0.0699 (180deg=0) USER MOD Single : A 2 SER OG : rot -3:sc= 0.716 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0281 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 16 HIS : no HD1:sc= -2.18! C(o=-2.2!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 8.199 -2.789 -3.871 1.00 0.00 N ATOM 2 CA CYS A 1 6.804 -2.267 -3.843 1.00 0.00 C ATOM 3 C CYS A 1 6.062 -2.727 -5.100 1.00 0.00 C ATOM 4 O CYS A 1 6.660 -2.996 -6.122 1.00 0.00 O ATOM 5 CB CYS A 1 6.833 -0.737 -3.797 1.00 0.00 C ATOM 6 SG CYS A 1 5.164 -0.091 -4.071 1.00 0.00 S ATOM 0 H1 CYS A 1 8.310 -3.523 -3.142 1.00 0.00 H new ATOM 0 H2 CYS A 1 8.398 -3.197 -4.807 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.864 -2.012 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 1 6.291 -2.647 -2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 1 7.211 -0.399 -2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.512 -0.353 -4.558 1.00 0.00 H new ATOM 13 N SER A 2 4.761 -2.816 -5.031 1.00 0.00 N ATOM 14 CA SER A 2 3.982 -3.255 -6.223 1.00 0.00 C ATOM 15 C SER A 2 2.486 -3.211 -5.901 1.00 0.00 C ATOM 16 O SER A 2 1.943 -4.116 -5.299 1.00 0.00 O ATOM 17 CB SER A 2 4.382 -4.682 -6.596 1.00 0.00 C ATOM 18 OG SER A 2 3.742 -5.595 -5.714 1.00 0.00 O ATOM 0 H SER A 2 4.205 -2.604 -4.202 1.00 0.00 H new ATOM 0 HA SER A 2 4.192 -2.589 -7.059 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.097 -4.894 -7.627 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.464 -4.797 -6.534 1.00 0.00 H new ATOM 0 HG SER A 2 3.236 -5.097 -5.038 1.00 0.00 H new ATOM 24 N CYS A 3 1.813 -2.167 -6.303 1.00 0.00 N ATOM 25 CA CYS A 3 0.353 -2.068 -6.025 1.00 0.00 C ATOM 26 C CYS A 3 -0.359 -1.543 -7.278 1.00 0.00 C ATOM 27 O CYS A 3 0.253 -0.962 -8.152 1.00 0.00 O ATOM 28 CB CYS A 3 0.120 -1.109 -4.848 1.00 0.00 C ATOM 29 SG CYS A 3 -1.618 -0.607 -4.783 1.00 0.00 S ATOM 0 H CYS A 3 2.212 -1.378 -6.812 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.044 -3.050 -5.766 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.401 -1.594 -3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.756 -0.230 -4.954 1.00 0.00 H new ATOM 34 N SER A 4 -1.647 -1.735 -7.370 1.00 0.00 N ATOM 35 CA SER A 4 -2.391 -1.239 -8.563 1.00 0.00 C ATOM 36 C SER A 4 -2.220 0.276 -8.665 1.00 0.00 C ATOM 37 O SER A 4 -1.752 0.795 -9.659 1.00 0.00 O ATOM 38 CB SER A 4 -3.875 -1.578 -8.419 1.00 0.00 C ATOM 39 OG SER A 4 -4.635 -0.717 -9.255 1.00 0.00 O ATOM 0 H SER A 4 -2.216 -2.213 -6.671 1.00 0.00 H new ATOM 0 HA SER A 4 -2.000 -1.714 -9.463 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.051 -2.618 -8.693 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.187 -1.465 -7.381 1.00 0.00 H new ATOM 0 HG SER A 4 -5.587 -0.932 -9.167 1.00 0.00 H new ATOM 45 N SER A 5 -2.590 0.985 -7.639 1.00 0.00 N ATOM 46 CA SER A 5 -2.445 2.466 -7.661 1.00 0.00 C ATOM 47 C SER A 5 -1.854 2.926 -6.318 1.00 0.00 C ATOM 48 O SER A 5 -2.419 2.687 -5.269 1.00 0.00 O ATOM 49 CB SER A 5 -3.820 3.109 -7.885 1.00 0.00 C ATOM 50 OG SER A 5 -4.115 3.992 -6.810 1.00 0.00 O ATOM 0 H SER A 5 -2.988 0.602 -6.782 1.00 0.00 H new ATOM 0 HA SER A 5 -1.780 2.768 -8.471 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.828 3.654 -8.829 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.586 2.337 -7.956 1.00 0.00 H new ATOM 0 HG SER A 5 -4.993 4.403 -6.955 1.00 0.00 H new ATOM 56 N LEU A 6 -0.708 3.557 -6.337 1.00 0.00 N ATOM 57 CA LEU A 6 -0.066 4.001 -5.058 1.00 0.00 C ATOM 58 C LEU A 6 -1.001 4.917 -4.244 1.00 0.00 C ATOM 59 O LEU A 6 -0.758 5.168 -3.081 1.00 0.00 O ATOM 60 CB LEU A 6 1.234 4.753 -5.366 1.00 0.00 C ATOM 61 CG LEU A 6 2.408 3.775 -5.294 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.345 2.803 -6.474 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.724 4.555 -5.345 1.00 0.00 C ATOM 0 H LEU A 6 -0.186 3.785 -7.183 1.00 0.00 H new ATOM 0 HA LEU A 6 0.145 3.112 -4.464 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.181 5.205 -6.357 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.377 5.565 -4.653 1.00 0.00 H new ATOM 0 HG LEU A 6 2.352 3.213 -4.362 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.183 2.108 -6.418 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.409 2.246 -6.437 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.398 3.361 -7.409 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.562 3.859 -5.294 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.777 5.119 -6.276 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.772 5.243 -4.501 1.00 0.00 H new ATOM 75 N MET A 7 -2.052 5.433 -4.830 1.00 0.00 N ATOM 76 CA MET A 7 -2.959 6.338 -4.061 1.00 0.00 C ATOM 77 C MET A 7 -4.008 5.526 -3.287 1.00 0.00 C ATOM 78 O MET A 7 -4.763 6.068 -2.505 1.00 0.00 O ATOM 79 CB MET A 7 -3.662 7.296 -5.030 1.00 0.00 C ATOM 80 CG MET A 7 -4.784 8.038 -4.298 1.00 0.00 C ATOM 81 SD MET A 7 -4.859 9.748 -4.884 1.00 0.00 S ATOM 82 CE MET A 7 -3.781 10.468 -3.622 1.00 0.00 C ATOM 0 H MET A 7 -2.320 5.268 -5.800 1.00 0.00 H new ATOM 0 HA MET A 7 -2.364 6.905 -3.345 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.945 8.010 -5.435 1.00 0.00 H new ATOM 0 HB3 MET A 7 -4.071 6.740 -5.874 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.738 7.540 -4.473 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.606 8.018 -3.223 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.685 11.540 -3.794 1.00 0.00 H new ATOM 0 HE2 MET A 7 -4.211 10.296 -2.635 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.797 10.002 -3.675 1.00 0.00 H new ATOM 92 N ASP A 8 -4.066 4.236 -3.490 1.00 0.00 N ATOM 93 CA ASP A 8 -5.073 3.416 -2.752 1.00 0.00 C ATOM 94 C ASP A 8 -4.813 3.518 -1.246 1.00 0.00 C ATOM 95 O ASP A 8 -4.157 4.428 -0.780 1.00 0.00 O ATOM 96 CB ASP A 8 -4.970 1.949 -3.184 1.00 0.00 C ATOM 97 CG ASP A 8 -6.348 1.291 -3.092 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.284 1.973 -2.709 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.445 0.117 -3.407 1.00 0.00 O ATOM 0 H ASP A 8 -3.465 3.717 -4.130 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.071 3.790 -2.979 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.592 1.885 -4.205 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.260 1.421 -2.548 1.00 0.00 H new ATOM 104 N LYS A 9 -5.322 2.588 -0.484 1.00 0.00 N ATOM 105 CA LYS A 9 -5.105 2.628 0.993 1.00 0.00 C ATOM 106 C LYS A 9 -4.396 1.340 1.451 1.00 0.00 C ATOM 107 O LYS A 9 -3.216 1.348 1.739 1.00 0.00 O ATOM 108 CB LYS A 9 -6.456 2.770 1.713 1.00 0.00 C ATOM 109 CG LYS A 9 -7.342 3.801 0.986 1.00 0.00 C ATOM 110 CD LYS A 9 -6.633 5.160 0.903 1.00 0.00 C ATOM 111 CE LYS A 9 -5.895 5.447 2.214 1.00 0.00 C ATOM 112 NZ LYS A 9 -5.866 6.917 2.457 1.00 0.00 N ATOM 0 H LYS A 9 -5.879 1.802 -0.819 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.479 3.485 1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.961 1.805 1.746 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.295 3.082 2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.575 3.445 -0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.289 3.911 1.514 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.928 5.161 0.072 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.360 5.947 0.706 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.392 4.941 3.042 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.879 5.056 2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.365 7.112 3.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.374 7.389 1.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.839 7.277 2.522 1.00 0.00 H new ATOM 126 N GLU A 10 -5.094 0.235 1.528 1.00 0.00 N ATOM 127 CA GLU A 10 -4.446 -1.030 1.969 1.00 0.00 C ATOM 128 C GLU A 10 -3.487 -1.523 0.893 1.00 0.00 C ATOM 129 O GLU A 10 -2.467 -2.116 1.180 1.00 0.00 O ATOM 130 CB GLU A 10 -5.517 -2.091 2.204 1.00 0.00 C ATOM 131 CG GLU A 10 -5.858 -2.125 3.686 1.00 0.00 C ATOM 132 CD GLU A 10 -6.907 -3.206 3.949 1.00 0.00 C ATOM 133 OE1 GLU A 10 -6.557 -4.373 3.884 1.00 0.00 O ATOM 134 OE2 GLU A 10 -8.044 -2.848 4.212 1.00 0.00 O ATOM 0 H GLU A 10 -6.086 0.158 1.303 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.894 -0.846 2.891 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.407 -1.865 1.617 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.159 -3.067 1.877 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.960 -2.326 4.271 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.235 -1.153 4.005 1.00 0.00 H new ATOM 141 N CYS A 11 -3.799 -1.275 -0.344 1.00 0.00 N ATOM 142 CA CYS A 11 -2.896 -1.723 -1.430 1.00 0.00 C ATOM 143 C CYS A 11 -1.663 -0.823 -1.428 1.00 0.00 C ATOM 144 O CYS A 11 -0.672 -1.091 -2.080 1.00 0.00 O ATOM 145 CB CYS A 11 -3.627 -1.615 -2.771 1.00 0.00 C ATOM 146 SG CYS A 11 -2.568 -2.248 -4.093 1.00 0.00 S ATOM 0 H CYS A 11 -4.639 -0.782 -0.648 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.595 -2.760 -1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.558 -2.180 -2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.892 -0.576 -2.969 1.00 0.00 H new ATOM 151 N VAL A 12 -1.732 0.251 -0.693 1.00 0.00 N ATOM 152 CA VAL A 12 -0.595 1.201 -0.620 1.00 0.00 C ATOM 153 C VAL A 12 0.433 0.719 0.415 1.00 0.00 C ATOM 154 O VAL A 12 1.618 0.932 0.263 1.00 0.00 O ATOM 155 CB VAL A 12 -1.156 2.564 -0.215 1.00 0.00 C ATOM 156 CG1 VAL A 12 -0.041 3.457 0.299 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.814 3.215 -1.429 1.00 0.00 C ATOM 0 H VAL A 12 -2.543 0.512 -0.132 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.092 1.269 -1.584 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.892 2.429 0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.453 4.425 0.584 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.427 2.992 1.166 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.704 3.596 -0.484 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.216 4.188 -1.147 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.074 3.344 -2.219 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.622 2.579 -1.790 1.00 0.00 H new ATOM 167 N TYR A 13 -0.005 0.076 1.464 1.00 0.00 N ATOM 168 CA TYR A 13 0.953 -0.406 2.499 1.00 0.00 C ATOM 169 C TYR A 13 2.085 -1.194 1.841 1.00 0.00 C ATOM 170 O TYR A 13 3.172 -1.301 2.374 1.00 0.00 O ATOM 171 CB TYR A 13 0.215 -1.317 3.481 1.00 0.00 C ATOM 172 CG TYR A 13 -0.979 -0.591 4.054 1.00 0.00 C ATOM 173 CD1 TYR A 13 -1.004 0.809 4.081 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.061 -1.321 4.561 1.00 0.00 C ATOM 175 CE1 TYR A 13 -2.111 1.479 4.616 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.168 -0.650 5.095 1.00 0.00 C ATOM 177 CZ TYR A 13 -3.192 0.750 5.123 1.00 0.00 C ATOM 178 OH TYR A 13 -4.284 1.410 5.650 1.00 0.00 O ATOM 0 H TYR A 13 -0.985 -0.136 1.648 1.00 0.00 H new ATOM 0 HA TYR A 13 1.372 0.452 3.025 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.109 -2.226 2.974 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.887 -1.622 4.284 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.170 1.372 3.689 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.042 -2.401 4.540 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.130 2.559 4.637 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.003 -1.212 5.485 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.945 0.755 5.957 1.00 0.00 H new ATOM 188 N PHE A 14 1.837 -1.762 0.695 1.00 0.00 N ATOM 189 CA PHE A 14 2.895 -2.558 0.015 1.00 0.00 C ATOM 190 C PHE A 14 4.080 -1.662 -0.352 1.00 0.00 C ATOM 191 O PHE A 14 5.211 -2.103 -0.393 1.00 0.00 O ATOM 192 CB PHE A 14 2.310 -3.194 -1.243 1.00 0.00 C ATOM 193 CG PHE A 14 1.008 -3.871 -0.885 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.822 -4.389 0.404 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.012 -3.984 -1.837 1.00 0.00 C ATOM 196 CE1 PHE A 14 -0.382 -5.015 0.741 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.217 -4.611 -1.500 1.00 0.00 C ATOM 198 CZ PHE A 14 -1.402 -5.127 -0.210 1.00 0.00 C ATOM 0 H PHE A 14 0.947 -1.709 0.200 1.00 0.00 H new ATOM 0 HA PHE A 14 3.250 -3.338 0.688 1.00 0.00 H new ATOM 0 HB2 PHE A 14 2.143 -2.435 -2.007 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.010 -3.918 -1.660 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.610 -4.305 1.138 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.131 -3.587 -2.831 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.525 -5.412 1.735 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.004 -4.697 -2.234 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.332 -5.611 0.050 1.00 0.00 H new ATOM 208 N CYS A 15 3.837 -0.406 -0.613 1.00 0.00 N ATOM 209 CA CYS A 15 4.958 0.511 -0.972 1.00 0.00 C ATOM 210 C CYS A 15 5.657 1.018 0.299 1.00 0.00 C ATOM 211 O CYS A 15 6.309 2.043 0.283 1.00 0.00 O ATOM 212 CB CYS A 15 4.408 1.702 -1.759 1.00 0.00 C ATOM 213 SG CYS A 15 5.240 1.799 -3.363 1.00 0.00 S ATOM 0 H CYS A 15 2.913 0.025 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 15 5.680 -0.033 -1.581 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.333 1.593 -1.901 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.564 2.625 -1.200 1.00 0.00 H new ATOM 218 N HIS A 16 5.533 0.312 1.396 1.00 0.00 N ATOM 219 CA HIS A 16 6.199 0.757 2.657 1.00 0.00 C ATOM 220 C HIS A 16 5.392 1.889 3.301 1.00 0.00 C ATOM 221 O HIS A 16 5.946 2.855 3.786 1.00 0.00 O ATOM 222 CB HIS A 16 7.610 1.256 2.340 1.00 0.00 C ATOM 223 CG HIS A 16 8.237 0.365 1.303 1.00 0.00 C ATOM 224 ND1 HIS A 16 8.109 -1.014 1.340 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.999 0.643 0.195 1.00 0.00 C ATOM 226 CE1 HIS A 16 8.780 -1.511 0.284 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.340 -0.544 -0.447 1.00 0.00 N ATOM 0 H HIS A 16 4.999 -0.554 1.472 1.00 0.00 H new ATOM 0 HA HIS A 16 6.254 -0.084 3.349 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.571 2.283 1.977 1.00 0.00 H new ATOM 0 HB3 HIS A 16 8.217 1.261 3.245 1.00 0.00 H new ATOM 0 HD2 HIS A 16 9.289 1.632 -0.129 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.856 -2.564 0.056 1.00 0.00 H new ATOM 0 HE2 HIS A 16 9.898 -0.652 -1.294 1.00 0.00 H new ATOM 235 N LEU A 17 4.088 1.790 3.301 1.00 0.00 N ATOM 236 CA LEU A 17 3.260 2.861 3.899 1.00 0.00 C ATOM 237 C LEU A 17 2.648 2.378 5.218 1.00 0.00 C ATOM 238 O LEU A 17 1.446 2.281 5.354 1.00 0.00 O ATOM 239 CB LEU A 17 2.146 3.199 2.920 1.00 0.00 C ATOM 240 CG LEU A 17 2.733 3.838 1.655 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.809 4.857 2.035 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.354 2.751 0.775 1.00 0.00 C ATOM 0 H LEU A 17 3.565 1.007 2.909 1.00 0.00 H new ATOM 0 HA LEU A 17 3.875 3.738 4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.595 2.296 2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.436 3.882 3.386 1.00 0.00 H new ATOM 0 HG LEU A 17 1.936 4.343 1.109 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.220 5.306 1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.369 5.635 2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.605 4.357 2.586 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.771 3.205 -0.124 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.146 2.245 1.327 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.588 2.028 0.494 1.00 0.00 H new ATOM 254 N ASP A 18 3.469 2.087 6.189 1.00 0.00 N ATOM 255 CA ASP A 18 2.951 1.622 7.506 1.00 0.00 C ATOM 256 C ASP A 18 1.773 0.663 7.301 1.00 0.00 C ATOM 257 O ASP A 18 0.628 1.026 7.490 1.00 0.00 O ATOM 258 CB ASP A 18 2.490 2.832 8.318 1.00 0.00 C ATOM 259 CG ASP A 18 1.304 3.500 7.617 1.00 0.00 C ATOM 260 OD1 ASP A 18 1.536 4.222 6.662 1.00 0.00 O ATOM 261 OD2 ASP A 18 0.185 3.275 8.048 1.00 0.00 O ATOM 0 H ASP A 18 4.485 2.152 6.126 1.00 0.00 H new ATOM 0 HA ASP A 18 3.743 1.097 8.040 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.203 2.521 9.322 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.309 3.543 8.426 1.00 0.00 H new ATOM 266 N ILE A 19 2.037 -0.558 6.920 1.00 0.00 N ATOM 267 CA ILE A 19 0.926 -1.525 6.712 1.00 0.00 C ATOM 268 C ILE A 19 0.166 -1.714 8.028 1.00 0.00 C ATOM 269 O ILE A 19 0.751 -2.011 9.052 1.00 0.00 O ATOM 270 CB ILE A 19 1.498 -2.872 6.231 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.956 -3.713 7.430 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.694 -2.624 5.311 1.00 0.00 C ATOM 273 CD1 ILE A 19 2.400 -5.094 6.950 1.00 0.00 C ATOM 0 H ILE A 19 2.972 -0.925 6.745 1.00 0.00 H new ATOM 0 HA ILE A 19 0.241 -1.142 5.955 1.00 0.00 H new ATOM 0 HB ILE A 19 0.719 -3.409 5.690 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.778 -3.214 7.944 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.143 -3.811 8.149 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.097 -3.579 4.972 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.375 -2.038 4.449 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.465 -2.078 5.855 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.725 -5.689 7.804 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.566 -5.593 6.456 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.226 -4.987 6.247 1.00 0.00 H new ATOM 285 N ILE A 20 -1.127 -1.546 8.018 1.00 0.00 N ATOM 286 CA ILE A 20 -1.896 -1.728 9.283 1.00 0.00 C ATOM 287 C ILE A 20 -2.858 -2.905 9.139 1.00 0.00 C ATOM 288 O ILE A 20 -4.041 -2.733 8.921 1.00 0.00 O ATOM 289 CB ILE A 20 -2.683 -0.455 9.594 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.718 0.641 10.048 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.693 -0.735 10.709 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.796 0.097 11.142 1.00 0.00 C ATOM 0 H ILE A 20 -1.680 -1.293 7.199 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.202 -1.931 10.098 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.212 -0.129 8.699 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.127 0.991 9.202 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.277 1.498 10.423 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.253 0.174 10.929 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.382 -1.517 10.388 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.165 -1.062 11.605 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.110 0.881 11.463 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.394 -0.232 11.992 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.226 -0.746 10.752 1.00 0.00 H new ATOM 304 N TRP A 21 -2.358 -4.102 9.262 1.00 0.00 N ATOM 305 CA TRP A 21 -3.249 -5.293 9.137 1.00 0.00 C ATOM 306 C TRP A 21 -4.399 -5.181 10.138 1.00 0.00 C ATOM 307 O TRP A 21 -5.406 -4.583 9.790 1.00 0.00 O ATOM 308 CB TRP A 21 -2.477 -6.598 9.399 1.00 0.00 C ATOM 309 CG TRP A 21 -1.276 -6.378 10.277 1.00 0.00 C ATOM 310 CD1 TRP A 21 -0.154 -7.133 10.229 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.052 -5.387 11.330 1.00 0.00 C ATOM 312 NE1 TRP A 21 0.745 -6.666 11.170 1.00 0.00 N ATOM 313 CE2 TRP A 21 0.240 -5.593 11.872 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.827 -4.338 11.855 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.740 -4.791 12.898 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.326 -3.529 12.888 1.00 0.00 C ATOM 317 CH2 TRP A 21 -0.046 -3.756 13.408 1.00 0.00 C ATOM 318 OXT TRP A 21 -4.255 -5.693 11.236 1.00 0.00 O ATOM 0 H TRP A 21 -1.376 -4.309 9.443 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.637 -5.319 8.119 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.141 -7.323 9.869 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.158 -7.027 8.449 1.00 0.00 H new ATOM 0 HD1 TRP A 21 0.013 -7.966 9.563 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.670 -7.067 11.326 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.815 -4.153 11.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.728 -4.970 13.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.932 -2.727 13.284 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.333 -3.131 14.203 1.00 0.00 H new TER 329 TRP A 21