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=-0.00742 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 -110:sc= -0.958 USER MOD Single : A 16 HIS : no HE2:sc=-0.00573 X(o=-0.0057,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.727 -2.203 -6.212 1.00 0.00 N ATOM 25 CA CYS A 3 0.266 -2.097 -5.936 1.00 0.00 C ATOM 26 C CYS A 3 -0.436 -1.550 -7.186 1.00 0.00 C ATOM 27 O CYS A 3 0.188 -0.972 -8.053 1.00 0.00 O ATOM 28 CB CYS A 3 0.040 -1.153 -4.744 1.00 0.00 C ATOM 29 SG CYS A 3 -1.689 -0.614 -4.687 1.00 0.00 S ATOM 0 HA CYS A 3 -0.143 -3.077 -5.691 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.301 -1.660 -3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.696 -0.286 -4.828 1.00 0.00 H new ATOM 34 N SER A 4 -1.726 -1.723 -7.283 1.00 0.00 N ATOM 35 CA SER A 4 -2.456 -1.204 -8.474 1.00 0.00 C ATOM 36 C SER A 4 -2.217 0.299 -8.590 1.00 0.00 C ATOM 37 O SER A 4 -1.730 0.789 -9.589 1.00 0.00 O ATOM 38 CB SER A 4 -3.953 -1.473 -8.315 1.00 0.00 C ATOM 39 OG SER A 4 -4.683 -0.577 -9.144 1.00 0.00 O ATOM 0 H SER A 4 -2.304 -2.200 -6.591 1.00 0.00 H new ATOM 0 HA SER A 4 -2.095 -1.704 -9.373 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.180 -2.504 -8.587 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.248 -1.345 -7.274 1.00 0.00 H new ATOM 0 HG SER A 4 -5.643 -0.748 -9.045 1.00 0.00 H new ATOM 45 N SER A 5 -2.546 1.030 -7.566 1.00 0.00 N ATOM 46 CA SER A 5 -2.331 2.502 -7.596 1.00 0.00 C ATOM 47 C SER A 5 -1.779 2.948 -6.232 1.00 0.00 C ATOM 48 O SER A 5 -2.404 2.752 -5.209 1.00 0.00 O ATOM 49 CB SER A 5 -3.660 3.206 -7.886 1.00 0.00 C ATOM 50 OG SER A 5 -3.936 4.151 -6.858 1.00 0.00 O ATOM 0 H SER A 5 -2.957 0.671 -6.704 1.00 0.00 H new ATOM 0 HA SER A 5 -1.619 2.763 -8.379 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.613 3.708 -8.852 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.465 2.474 -7.946 1.00 0.00 H new ATOM 0 HG SER A 5 -4.786 4.601 -7.047 1.00 0.00 H new ATOM 56 N LEU A 6 -0.605 3.522 -6.204 1.00 0.00 N ATOM 57 CA LEU A 6 -0.005 3.950 -4.901 1.00 0.00 C ATOM 58 C LEU A 6 -0.950 4.893 -4.131 1.00 0.00 C ATOM 59 O LEU A 6 -0.759 5.134 -2.956 1.00 0.00 O ATOM 60 CB LEU A 6 1.328 4.664 -5.156 1.00 0.00 C ATOM 61 CG LEU A 6 2.468 3.653 -5.029 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.418 2.667 -6.199 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.809 4.390 -5.040 1.00 0.00 C ATOM 0 H LEU A 6 -0.033 3.714 -7.027 1.00 0.00 H new ATOM 0 HA LEU A 6 0.158 3.058 -4.296 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.331 5.112 -6.150 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.463 5.475 -4.441 1.00 0.00 H new ATOM 0 HG LEU A 6 2.360 3.106 -4.092 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.232 1.948 -6.104 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.465 2.139 -6.189 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.521 3.211 -7.138 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.621 3.669 -4.949 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.914 4.940 -5.975 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.848 5.087 -4.203 1.00 0.00 H new ATOM 75 N MET A 7 -1.956 5.438 -4.769 1.00 0.00 N ATOM 76 CA MET A 7 -2.877 6.364 -4.050 1.00 0.00 C ATOM 77 C MET A 7 -3.952 5.569 -3.290 1.00 0.00 C ATOM 78 O MET A 7 -4.697 6.120 -2.505 1.00 0.00 O ATOM 79 CB MET A 7 -3.533 7.305 -5.073 1.00 0.00 C ATOM 80 CG MET A 7 -4.794 7.933 -4.482 1.00 0.00 C ATOM 81 SD MET A 7 -4.346 8.985 -3.078 1.00 0.00 S ATOM 82 CE MET A 7 -5.964 9.762 -2.851 1.00 0.00 C ATOM 0 H MET A 7 -2.177 5.281 -5.752 1.00 0.00 H new ATOM 0 HA MET A 7 -2.312 6.948 -3.323 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.830 8.087 -5.362 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.784 6.752 -5.978 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.310 8.522 -5.241 1.00 0.00 H new ATOM 0 HG3 MET A 7 -5.484 7.153 -4.160 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.917 10.464 -2.019 1.00 0.00 H new ATOM 0 HE2 MET A 7 -6.242 10.295 -3.760 1.00 0.00 H new ATOM 0 HE3 MET A 7 -6.709 8.996 -2.637 1.00 0.00 H new ATOM 92 N ASP A 8 -4.040 4.283 -3.509 1.00 0.00 N ATOM 93 CA ASP A 8 -5.068 3.474 -2.788 1.00 0.00 C ATOM 94 C ASP A 8 -4.858 3.604 -1.277 1.00 0.00 C ATOM 95 O ASP A 8 -4.329 4.585 -0.794 1.00 0.00 O ATOM 96 CB ASP A 8 -4.951 1.999 -3.190 1.00 0.00 C ATOM 97 CG ASP A 8 -6.332 1.342 -3.130 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.296 2.055 -2.903 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.401 0.138 -3.313 1.00 0.00 O ATOM 0 H ASP A 8 -3.447 3.759 -4.153 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.059 3.843 -3.054 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.541 1.917 -4.197 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.262 1.483 -2.522 1.00 0.00 H new ATOM 104 N LYS A 9 -5.271 2.619 -0.527 1.00 0.00 N ATOM 105 CA LYS A 9 -5.098 2.682 0.956 1.00 0.00 C ATOM 106 C LYS A 9 -4.441 1.382 1.461 1.00 0.00 C ATOM 107 O LYS A 9 -3.267 1.359 1.768 1.00 0.00 O ATOM 108 CB LYS A 9 -6.464 2.890 1.629 1.00 0.00 C ATOM 109 CG LYS A 9 -7.242 4.008 0.909 1.00 0.00 C ATOM 110 CD LYS A 9 -6.575 5.370 1.156 1.00 0.00 C ATOM 111 CE LYS A 9 -6.145 5.484 2.620 1.00 0.00 C ATOM 112 NZ LYS A 9 -6.095 6.920 3.014 1.00 0.00 N ATOM 0 H LYS A 9 -5.721 1.772 -0.875 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.451 3.521 1.210 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.036 1.963 1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.326 3.150 2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.279 3.803 -0.161 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.272 4.030 1.265 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.709 5.484 0.504 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.268 6.174 0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.845 4.945 3.258 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.167 5.024 2.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.803 6.997 4.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.411 7.421 2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.037 7.345 2.896 1.00 0.00 H new ATOM 126 N GLU A 10 -5.177 0.302 1.552 1.00 0.00 N ATOM 127 CA GLU A 10 -4.574 -0.971 2.031 1.00 0.00 C ATOM 128 C GLU A 10 -3.624 -1.511 0.956 1.00 0.00 C ATOM 129 O GLU A 10 -2.630 -2.144 1.254 1.00 0.00 O ATOM 130 CB GLU A 10 -5.697 -1.982 2.306 1.00 0.00 C ATOM 131 CG GLU A 10 -5.153 -3.410 2.229 1.00 0.00 C ATOM 132 CD GLU A 10 -5.703 -4.234 3.395 1.00 0.00 C ATOM 133 OE1 GLU A 10 -5.421 -3.881 4.528 1.00 0.00 O ATOM 134 OE2 GLU A 10 -6.397 -5.203 3.135 1.00 0.00 O ATOM 0 H GLU A 10 -6.168 0.251 1.315 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.012 -0.802 2.949 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.126 -1.801 3.292 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.500 -1.851 1.580 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.438 -3.867 1.281 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.064 -3.397 2.262 1.00 0.00 H new ATOM 141 N CYS A 11 -3.914 -1.253 -0.288 1.00 0.00 N ATOM 142 CA CYS A 11 -3.020 -1.734 -1.377 1.00 0.00 C ATOM 143 C CYS A 11 -1.767 -0.863 -1.388 1.00 0.00 C ATOM 144 O CYS A 11 -0.788 -1.158 -2.043 1.00 0.00 O ATOM 145 CB CYS A 11 -3.747 -1.616 -2.719 1.00 0.00 C ATOM 146 SG CYS A 11 -2.686 -2.246 -4.041 1.00 0.00 S ATOM 0 H CYS A 11 -4.732 -0.729 -0.598 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.747 -2.776 -1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.680 -2.178 -2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.008 -0.575 -2.913 1.00 0.00 H new ATOM 151 N VAL A 12 -1.806 0.218 -0.661 1.00 0.00 N ATOM 152 CA VAL A 12 -0.645 1.138 -0.603 1.00 0.00 C ATOM 153 C VAL A 12 0.392 0.619 0.407 1.00 0.00 C ATOM 154 O VAL A 12 1.579 0.789 0.227 1.00 0.00 O ATOM 155 CB VAL A 12 -1.157 2.515 -0.176 1.00 0.00 C ATOM 156 CG1 VAL A 12 -0.009 3.368 0.335 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.810 3.201 -1.375 1.00 0.00 C ATOM 0 H VAL A 12 -2.607 0.504 -0.098 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.163 1.201 -1.578 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.887 2.393 0.624 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.387 4.345 0.635 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.454 2.879 1.192 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.731 3.493 -0.455 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.177 4.183 -1.077 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.076 3.315 -2.173 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.643 2.595 -1.732 1.00 0.00 H new ATOM 167 N TYR A 13 -0.045 -0.007 1.466 1.00 0.00 N ATOM 168 CA TYR A 13 0.917 -0.525 2.482 1.00 0.00 C ATOM 169 C TYR A 13 2.006 -1.357 1.801 1.00 0.00 C ATOM 170 O TYR A 13 3.096 -1.507 2.314 1.00 0.00 O ATOM 171 CB TYR A 13 0.168 -1.404 3.481 1.00 0.00 C ATOM 172 CG TYR A 13 -0.970 -0.623 4.087 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.887 0.771 4.195 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.112 -1.293 4.544 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.944 1.494 4.760 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.170 -0.568 5.108 1.00 0.00 C ATOM 177 CZ TYR A 13 -3.085 0.825 5.216 1.00 0.00 C ATOM 178 OH TYR A 13 -4.127 1.538 5.772 1.00 0.00 O ATOM 0 H TYR A 13 -1.028 -0.183 1.672 1.00 0.00 H new ATOM 0 HA TYR A 13 1.379 0.317 2.997 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.214 -2.295 2.982 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.847 -1.743 4.263 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.007 1.288 3.842 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.177 -2.368 4.462 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.879 2.569 4.844 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.051 -1.084 5.459 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.842 0.921 6.035 1.00 0.00 H new ATOM 188 N PHE A 14 1.715 -1.913 0.661 1.00 0.00 N ATOM 189 CA PHE A 14 2.727 -2.752 -0.037 1.00 0.00 C ATOM 190 C PHE A 14 3.930 -1.902 -0.456 1.00 0.00 C ATOM 191 O PHE A 14 5.042 -2.384 -0.529 1.00 0.00 O ATOM 192 CB PHE A 14 2.083 -3.384 -1.269 1.00 0.00 C ATOM 193 CG PHE A 14 0.783 -4.031 -0.861 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.635 -4.545 0.434 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.276 -4.118 -1.772 1.00 0.00 C ATOM 196 CE1 PHE A 14 -0.570 -5.144 0.817 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.482 -4.718 -1.388 1.00 0.00 C ATOM 198 CZ PHE A 14 -1.628 -5.230 -0.092 1.00 0.00 C ATOM 0 H PHE A 14 0.819 -1.823 0.181 1.00 0.00 H new ATOM 0 HA PHE A 14 3.077 -3.532 0.639 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.904 -2.626 -2.032 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.752 -4.125 -1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.452 -4.479 1.137 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.163 -3.723 -2.771 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.683 -5.540 1.815 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.299 -4.786 -2.091 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.558 -5.691 0.205 1.00 0.00 H new ATOM 208 N CYS A 15 3.722 -0.645 -0.732 1.00 0.00 N ATOM 209 CA CYS A 15 4.862 0.224 -1.146 1.00 0.00 C ATOM 210 C CYS A 15 5.626 0.729 0.088 1.00 0.00 C ATOM 211 O CYS A 15 6.305 1.735 0.033 1.00 0.00 O ATOM 212 CB CYS A 15 4.327 1.420 -1.936 1.00 0.00 C ATOM 213 SG CYS A 15 5.035 1.414 -3.603 1.00 0.00 S ATOM 0 H CYS A 15 2.815 -0.181 -0.689 1.00 0.00 H new ATOM 0 HA CYS A 15 5.542 -0.358 -1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.239 1.374 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.581 2.349 -1.425 1.00 0.00 H new ATOM 0 HG CYS A 15 5.871 2.403 -3.723 1.00 0.00 H new ATOM 218 N HIS A 16 5.530 0.041 1.199 1.00 0.00 N ATOM 219 CA HIS A 16 6.261 0.486 2.423 1.00 0.00 C ATOM 220 C HIS A 16 5.522 1.659 3.075 1.00 0.00 C ATOM 221 O HIS A 16 6.131 2.611 3.523 1.00 0.00 O ATOM 222 CB HIS A 16 7.675 0.927 2.039 1.00 0.00 C ATOM 223 CG HIS A 16 8.635 0.537 3.129 1.00 0.00 C ATOM 224 ND1 HIS A 16 8.361 0.758 4.470 1.00 0.00 N ATOM 225 CD2 HIS A 16 9.870 -0.062 3.093 1.00 0.00 C ATOM 226 CE1 HIS A 16 9.408 0.300 5.179 1.00 0.00 C ATOM 227 NE2 HIS A 16 10.357 -0.211 4.388 1.00 0.00 N ATOM 0 H HIS A 16 4.977 -0.809 1.310 1.00 0.00 H new ATOM 0 HA HIS A 16 6.313 -0.342 3.130 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.969 0.463 1.098 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.702 2.006 1.885 1.00 0.00 H new ATOM 0 HD1 HIS A 16 7.518 1.190 4.850 1.00 0.00 H new ATOM 0 HD2 HIS A 16 10.385 -0.371 2.196 1.00 0.00 H new ATOM 0 HE1 HIS A 16 9.474 0.340 6.256 1.00 0.00 H new ATOM 235 N LEU A 17 4.217 1.612 3.125 1.00 0.00 N ATOM 236 CA LEU A 17 3.454 2.724 3.732 1.00 0.00 C ATOM 237 C LEU A 17 2.878 2.291 5.084 1.00 0.00 C ATOM 238 O LEU A 17 1.678 2.247 5.269 1.00 0.00 O ATOM 239 CB LEU A 17 2.312 3.086 2.794 1.00 0.00 C ATOM 240 CG LEU A 17 2.865 3.675 1.489 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.997 4.658 1.800 1.00 0.00 C ATOM 242 CD2 LEU A 17 3.402 2.547 0.605 1.00 0.00 C ATOM 0 H LEU A 17 3.650 0.843 2.767 1.00 0.00 H new ATOM 0 HA LEU A 17 4.110 3.580 3.887 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.715 2.200 2.577 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.651 3.806 3.275 1.00 0.00 H new ATOM 0 HG LEU A 17 2.065 4.200 0.967 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.385 5.072 0.869 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.616 5.465 2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.797 4.137 2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.794 2.966 -0.321 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.198 2.020 1.131 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.596 1.850 0.375 1.00 0.00 H new ATOM 254 N ASP A 18 3.724 1.981 6.027 1.00 0.00 N ATOM 255 CA ASP A 18 3.238 1.558 7.373 1.00 0.00 C ATOM 256 C ASP A 18 2.013 0.649 7.225 1.00 0.00 C ATOM 257 O ASP A 18 0.895 1.060 7.463 1.00 0.00 O ATOM 258 CB ASP A 18 2.853 2.799 8.183 1.00 0.00 C ATOM 259 CG ASP A 18 2.086 2.377 9.437 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.524 1.444 10.090 1.00 0.00 O ATOM 261 OD2 ASP A 18 1.073 2.994 9.723 1.00 0.00 O ATOM 0 H ASP A 18 4.738 2.002 5.923 1.00 0.00 H new ATOM 0 HA ASP A 18 4.029 1.011 7.886 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.748 3.355 8.462 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.240 3.465 7.577 1.00 0.00 H new ATOM 266 N ILE A 19 2.209 -0.583 6.836 1.00 0.00 N ATOM 267 CA ILE A 19 1.049 -1.502 6.678 1.00 0.00 C ATOM 268 C ILE A 19 0.327 -1.639 8.023 1.00 0.00 C ATOM 269 O ILE A 19 0.930 -1.950 9.031 1.00 0.00 O ATOM 270 CB ILE A 19 1.542 -2.879 6.199 1.00 0.00 C ATOM 271 CG1 ILE A 19 2.002 -3.728 7.391 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.716 -2.699 5.234 1.00 0.00 C ATOM 273 CD1 ILE A 19 2.349 -5.138 6.916 1.00 0.00 C ATOM 0 H ILE A 19 3.120 -0.990 6.622 1.00 0.00 H new ATOM 0 HA ILE A 19 0.357 -1.099 5.938 1.00 0.00 H new ATOM 0 HB ILE A 19 0.719 -3.385 5.694 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.871 -3.269 7.863 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.215 -3.771 8.144 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.063 -3.676 4.897 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.394 -2.112 4.374 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.529 -2.181 5.743 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.675 -5.738 7.765 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.469 -5.597 6.464 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.150 -5.087 6.179 1.00 0.00 H new ATOM 285 N ILE A 20 -0.957 -1.415 8.053 1.00 0.00 N ATOM 286 CA ILE A 20 -1.691 -1.545 9.343 1.00 0.00 C ATOM 287 C ILE A 20 -2.730 -2.660 9.235 1.00 0.00 C ATOM 288 O ILE A 20 -3.901 -2.416 9.018 1.00 0.00 O ATOM 289 CB ILE A 20 -2.382 -0.226 9.682 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.331 0.804 10.099 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.365 -0.442 10.834 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.404 0.198 11.156 1.00 0.00 C ATOM 0 H ILE A 20 -1.526 -1.150 7.249 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.982 -1.790 10.134 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.923 0.135 8.807 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.752 1.118 9.231 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.818 1.694 10.496 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.857 0.501 11.074 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.114 -1.178 10.540 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.826 -0.803 11.710 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.343 0.935 11.450 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.989 -0.094 12.028 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.094 -0.679 10.743 1.00 0.00 H new ATOM 304 N TRP A 21 -2.304 -3.882 9.386 1.00 0.00 N ATOM 305 CA TRP A 21 -3.260 -5.025 9.297 1.00 0.00 C ATOM 306 C TRP A 21 -4.355 -4.872 10.357 1.00 0.00 C ATOM 307 O TRP A 21 -4.940 -5.878 10.724 1.00 0.00 O ATOM 308 CB TRP A 21 -2.541 -6.370 9.510 1.00 0.00 C ATOM 309 CG TRP A 21 -1.302 -6.222 10.354 1.00 0.00 C ATOM 310 CD1 TRP A 21 -0.228 -7.041 10.271 1.00 0.00 C ATOM 311 CD2 TRP A 21 -0.986 -5.249 11.400 1.00 0.00 C ATOM 312 NE1 TRP A 21 0.725 -6.633 11.184 1.00 0.00 N ATOM 313 CE2 TRP A 21 0.307 -5.532 11.903 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.681 -4.157 11.950 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.885 -4.764 12.913 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.101 -3.380 12.967 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.179 -3.683 13.448 1.00 0.00 C ATOM 318 OXT TRP A 21 -4.592 -3.753 10.782 1.00 0.00 O ATOM 0 H TRP A 21 -1.334 -4.141 9.568 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.700 -5.016 8.300 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.223 -7.074 9.988 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.272 -6.794 8.543 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.131 -7.880 9.598 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.628 -7.090 11.311 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.669 -3.914 11.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.872 -5.003 13.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.646 -2.544 13.380 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.619 -3.083 14.230 1.00 0.00 H new