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= -0.0319 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= -0.203 X(o=-0.2,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 1.842 -1.929 -6.419 1.00 0.00 N ATOM 25 CA CYS A 3 0.382 -1.865 -6.128 1.00 0.00 C ATOM 26 C CYS A 3 -0.341 -1.290 -7.354 1.00 0.00 C ATOM 27 O CYS A 3 0.264 -0.667 -8.203 1.00 0.00 O ATOM 28 CB CYS A 3 0.144 -0.967 -4.901 1.00 0.00 C ATOM 29 SG CYS A 3 -1.588 -0.440 -4.830 1.00 0.00 S ATOM 0 HA CYS A 3 -0.004 -2.862 -5.914 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.404 -1.508 -3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.795 -0.094 -4.950 1.00 0.00 H new ATOM 34 N SER A 4 -1.628 -1.489 -7.451 1.00 0.00 N ATOM 35 CA SER A 4 -2.377 -0.946 -8.618 1.00 0.00 C ATOM 36 C SER A 4 -2.180 0.567 -8.676 1.00 0.00 C ATOM 37 O SER A 4 -1.707 1.109 -9.656 1.00 0.00 O ATOM 38 CB SER A 4 -3.865 -1.262 -8.466 1.00 0.00 C ATOM 39 OG SER A 4 -4.621 -0.360 -9.263 1.00 0.00 O ATOM 0 H SER A 4 -2.191 -2.003 -6.774 1.00 0.00 H new ATOM 0 HA SER A 4 -2.006 -1.402 -9.536 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.063 -2.289 -8.772 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.161 -1.178 -7.420 1.00 0.00 H new ATOM 0 HG SER A 4 -5.575 -0.561 -9.169 1.00 0.00 H new ATOM 45 N SER A 5 -2.529 1.249 -7.624 1.00 0.00 N ATOM 46 CA SER A 5 -2.355 2.727 -7.598 1.00 0.00 C ATOM 47 C SER A 5 -1.773 3.127 -6.232 1.00 0.00 C ATOM 48 O SER A 5 -2.361 2.871 -5.200 1.00 0.00 O ATOM 49 CB SER A 5 -3.714 3.403 -7.818 1.00 0.00 C ATOM 50 OG SER A 5 -4.014 4.247 -6.712 1.00 0.00 O ATOM 0 H SER A 5 -2.929 0.845 -6.777 1.00 0.00 H new ATOM 0 HA SER A 5 -1.676 3.045 -8.389 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.696 3.986 -8.739 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.492 2.648 -7.934 1.00 0.00 H new ATOM 0 HG SER A 5 -4.882 4.678 -6.856 1.00 0.00 H new ATOM 56 N LEU A 6 -0.610 3.727 -6.215 1.00 0.00 N ATOM 57 CA LEU A 6 0.025 4.112 -4.914 1.00 0.00 C ATOM 58 C LEU A 6 -0.908 5.001 -4.070 1.00 0.00 C ATOM 59 O LEU A 6 -0.677 5.196 -2.893 1.00 0.00 O ATOM 60 CB LEU A 6 1.334 4.863 -5.182 1.00 0.00 C ATOM 61 CG LEU A 6 2.499 3.872 -5.136 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.435 2.942 -6.349 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.823 4.639 -5.148 1.00 0.00 C ATOM 0 H LEU A 6 -0.070 3.968 -7.046 1.00 0.00 H new ATOM 0 HA LEU A 6 0.223 3.198 -4.355 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.294 5.352 -6.155 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.477 5.646 -4.438 1.00 0.00 H new ATOM 0 HG LEU A 6 2.431 3.278 -4.224 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.266 2.238 -6.312 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.494 2.393 -6.337 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.499 3.532 -7.263 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.653 3.933 -5.115 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.890 5.235 -6.058 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.871 5.296 -4.279 1.00 0.00 H new ATOM 75 N MET A 7 -1.946 5.555 -4.644 1.00 0.00 N ATOM 76 CA MET A 7 -2.853 6.434 -3.845 1.00 0.00 C ATOM 77 C MET A 7 -3.917 5.598 -3.120 1.00 0.00 C ATOM 78 O MET A 7 -4.679 6.111 -2.324 1.00 0.00 O ATOM 79 CB MET A 7 -3.537 7.441 -4.776 1.00 0.00 C ATOM 80 CG MET A 7 -4.660 8.159 -4.024 1.00 0.00 C ATOM 81 SD MET A 7 -4.715 9.894 -4.535 1.00 0.00 S ATOM 82 CE MET A 7 -4.389 10.620 -2.909 1.00 0.00 C ATOM 0 H MET A 7 -2.203 5.438 -5.624 1.00 0.00 H new ATOM 0 HA MET A 7 -2.260 6.964 -3.099 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.809 8.166 -5.141 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.941 6.928 -5.649 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.616 7.678 -4.230 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.494 8.091 -2.949 1.00 0.00 H new ATOM 0 HE1 MET A 7 -4.378 11.707 -2.991 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.170 10.317 -2.212 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.422 10.274 -2.543 1.00 0.00 H new ATOM 92 N ASP A 8 -3.984 4.318 -3.380 1.00 0.00 N ATOM 93 CA ASP A 8 -5.007 3.473 -2.693 1.00 0.00 C ATOM 94 C ASP A 8 -4.765 3.502 -1.181 1.00 0.00 C ATOM 95 O ASP A 8 -4.017 4.314 -0.676 1.00 0.00 O ATOM 96 CB ASP A 8 -4.909 2.028 -3.191 1.00 0.00 C ATOM 97 CG ASP A 8 -6.290 1.372 -3.128 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.151 1.914 -2.452 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.463 0.340 -3.755 1.00 0.00 O ATOM 0 H ASP A 8 -3.378 3.823 -4.035 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.999 3.866 -2.914 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.532 2.009 -4.214 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.201 1.469 -2.580 1.00 0.00 H new ATOM 104 N LYS A 9 -5.396 2.616 -0.457 1.00 0.00 N ATOM 105 CA LYS A 9 -5.209 2.586 1.025 1.00 0.00 C ATOM 106 C LYS A 9 -4.515 1.274 1.436 1.00 0.00 C ATOM 107 O LYS A 9 -3.348 1.269 1.775 1.00 0.00 O ATOM 108 CB LYS A 9 -6.573 2.701 1.721 1.00 0.00 C ATOM 109 CG LYS A 9 -7.346 3.909 1.168 1.00 0.00 C ATOM 110 CD LYS A 9 -6.708 5.205 1.676 1.00 0.00 C ATOM 111 CE LYS A 9 -5.749 5.754 0.620 1.00 0.00 C ATOM 112 NZ LYS A 9 -5.900 7.235 0.535 1.00 0.00 N ATOM 0 H LYS A 9 -6.033 1.911 -0.827 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.584 3.427 1.327 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.148 1.788 1.565 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.434 2.810 2.797 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.338 3.891 0.078 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.389 3.859 1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.482 5.941 1.897 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.172 5.018 2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.722 5.496 0.877 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.959 5.300 -0.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.248 7.610 -0.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.878 7.470 0.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.679 7.660 1.458 1.00 0.00 H new ATOM 126 N GLU A 10 -5.209 0.163 1.420 1.00 0.00 N ATOM 127 CA GLU A 10 -4.566 -1.119 1.819 1.00 0.00 C ATOM 128 C GLU A 10 -3.588 -1.566 0.740 1.00 0.00 C ATOM 129 O GLU A 10 -2.560 -2.149 1.023 1.00 0.00 O ATOM 130 CB GLU A 10 -5.638 -2.190 1.993 1.00 0.00 C ATOM 131 CG GLU A 10 -6.027 -2.258 3.462 1.00 0.00 C ATOM 132 CD GLU A 10 -7.107 -3.323 3.661 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.196 -4.212 2.830 1.00 0.00 O ATOM 134 OE2 GLU A 10 -7.827 -3.232 4.641 1.00 0.00 O ATOM 0 H GLU A 10 -6.190 0.092 1.148 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.030 -0.973 2.757 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.509 -1.955 1.382 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.264 -3.157 1.656 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.153 -2.495 4.069 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.394 -1.288 3.796 1.00 0.00 H new ATOM 141 N CYS A 11 -3.890 -1.291 -0.493 1.00 0.00 N ATOM 142 CA CYS A 11 -2.965 -1.695 -1.578 1.00 0.00 C ATOM 143 C CYS A 11 -1.728 -0.804 -1.509 1.00 0.00 C ATOM 144 O CYS A 11 -0.746 -1.018 -2.192 1.00 0.00 O ATOM 145 CB CYS A 11 -3.663 -1.524 -2.929 1.00 0.00 C ATOM 146 SG CYS A 11 -2.576 -2.102 -4.252 1.00 0.00 S ATOM 0 H CYS A 11 -4.735 -0.806 -0.795 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.674 -2.739 -1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.597 -2.086 -2.941 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.919 -0.476 -3.087 1.00 0.00 H new ATOM 151 N VAL A 12 -1.783 0.204 -0.685 1.00 0.00 N ATOM 152 CA VAL A 12 -0.639 1.138 -0.545 1.00 0.00 C ATOM 153 C VAL A 12 0.369 0.597 0.483 1.00 0.00 C ATOM 154 O VAL A 12 1.562 0.767 0.335 1.00 0.00 O ATOM 155 CB VAL A 12 -1.194 2.492 -0.094 1.00 0.00 C ATOM 156 CG1 VAL A 12 -0.109 3.315 0.584 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.716 3.242 -1.313 1.00 0.00 C ATOM 0 H VAL A 12 -2.586 0.421 -0.095 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.116 1.244 -1.495 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.001 2.328 0.620 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.522 4.274 0.898 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.264 2.778 1.456 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.710 3.484 -0.115 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.114 4.208 -1.003 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.902 3.395 -2.022 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.506 2.660 -1.788 1.00 0.00 H new ATOM 167 N TYR A 13 -0.095 -0.044 1.521 1.00 0.00 N ATOM 168 CA TYR A 13 0.846 -0.578 2.545 1.00 0.00 C ATOM 169 C TYR A 13 1.843 -1.531 1.891 1.00 0.00 C ATOM 170 O TYR A 13 2.926 -1.752 2.394 1.00 0.00 O ATOM 171 CB TYR A 13 0.052 -1.330 3.613 1.00 0.00 C ATOM 172 CG TYR A 13 -0.954 -0.391 4.226 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.628 0.957 4.414 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.215 -0.865 4.606 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.560 1.831 4.982 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.149 0.010 5.175 1.00 0.00 C ATOM 177 CZ TYR A 13 -2.820 1.358 5.363 1.00 0.00 C ATOM 178 OH TYR A 13 -3.741 2.220 5.923 1.00 0.00 O ATOM 0 H TYR A 13 -1.083 -0.220 1.704 1.00 0.00 H new ATOM 0 HA TYR A 13 1.390 0.250 3.001 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.454 -2.188 3.171 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.724 -1.716 4.380 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.345 1.323 4.120 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.468 -1.905 4.461 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.307 2.871 5.126 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.122 -0.355 5.469 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.565 1.730 6.129 1.00 0.00 H new ATOM 188 N PHE A 14 1.486 -2.106 0.780 1.00 0.00 N ATOM 189 CA PHE A 14 2.414 -3.053 0.107 1.00 0.00 C ATOM 190 C PHE A 14 3.669 -2.311 -0.367 1.00 0.00 C ATOM 191 O PHE A 14 4.736 -2.885 -0.461 1.00 0.00 O ATOM 192 CB PHE A 14 1.701 -3.698 -1.082 1.00 0.00 C ATOM 193 CG PHE A 14 0.362 -4.233 -0.623 1.00 0.00 C ATOM 194 CD1 PHE A 14 0.158 -4.546 0.728 1.00 0.00 C ATOM 195 CD2 PHE A 14 -0.675 -4.412 -1.545 1.00 0.00 C ATOM 196 CE1 PHE A 14 -1.079 -5.037 1.156 1.00 0.00 C ATOM 197 CE2 PHE A 14 -1.914 -4.904 -1.116 1.00 0.00 C ATOM 198 CZ PHE A 14 -2.116 -5.215 0.235 1.00 0.00 C ATOM 0 H PHE A 14 0.593 -1.962 0.309 1.00 0.00 H new ATOM 0 HA PHE A 14 2.716 -3.829 0.811 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.561 -2.967 -1.879 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.308 -4.505 -1.492 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.958 -4.408 1.440 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -0.520 -4.171 -2.586 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.234 -5.279 2.197 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.715 -5.044 -1.827 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.073 -5.592 0.565 1.00 0.00 H new ATOM 208 N CYS A 15 3.560 -1.041 -0.661 1.00 0.00 N ATOM 209 CA CYS A 15 4.760 -0.281 -1.120 1.00 0.00 C ATOM 210 C CYS A 15 5.590 0.185 0.087 1.00 0.00 C ATOM 211 O CYS A 15 6.358 1.120 -0.011 1.00 0.00 O ATOM 212 CB CYS A 15 4.315 0.942 -1.925 1.00 0.00 C ATOM 213 SG CYS A 15 4.844 0.757 -3.645 1.00 0.00 S ATOM 0 H CYS A 15 2.697 -0.500 -0.603 1.00 0.00 H new ATOM 0 HA CYS A 15 5.371 -0.934 -1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.231 1.048 -1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.744 1.848 -1.497 1.00 0.00 H new ATOM 0 HG CYS A 15 4.464 1.795 -4.330 1.00 0.00 H new ATOM 218 N HIS A 16 5.447 -0.456 1.219 1.00 0.00 N ATOM 219 CA HIS A 16 6.237 -0.046 2.418 1.00 0.00 C ATOM 220 C HIS A 16 5.619 1.208 3.047 1.00 0.00 C ATOM 221 O HIS A 16 6.318 2.115 3.449 1.00 0.00 O ATOM 222 CB HIS A 16 7.678 0.255 2.000 1.00 0.00 C ATOM 223 CG HIS A 16 8.626 -0.487 2.902 1.00 0.00 C ATOM 224 ND1 HIS A 16 9.676 0.145 3.550 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.697 -1.807 3.273 1.00 0.00 C ATOM 226 CE1 HIS A 16 10.327 -0.786 4.270 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.772 -1.993 4.138 1.00 0.00 N ATOM 0 H HIS A 16 4.817 -1.245 1.364 1.00 0.00 H new ATOM 0 HA HIS A 16 6.227 -0.856 3.147 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.837 -0.042 0.964 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.868 1.327 2.057 1.00 0.00 H new ATOM 0 HD2 HIS A 16 8.022 -2.583 2.944 1.00 0.00 H new ATOM 0 HE1 HIS A 16 11.194 -0.582 4.881 1.00 0.00 H new ATOM 0 HE2 HIS A 16 10.071 -2.864 4.576 1.00 0.00 H new ATOM 235 N LEU A 17 4.315 1.274 3.130 1.00 0.00 N ATOM 236 CA LEU A 17 3.668 2.469 3.722 1.00 0.00 C ATOM 237 C LEU A 17 3.069 2.118 5.086 1.00 0.00 C ATOM 238 O LEU A 17 1.872 2.183 5.284 1.00 0.00 O ATOM 239 CB LEU A 17 2.559 2.932 2.791 1.00 0.00 C ATOM 240 CG LEU A 17 3.167 3.665 1.595 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.390 2.678 0.447 1.00 0.00 C ATOM 242 CD2 LEU A 17 2.218 4.775 1.138 1.00 0.00 C ATOM 0 H LEU A 17 3.674 0.547 2.811 1.00 0.00 H new ATOM 0 HA LEU A 17 4.408 3.259 3.852 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.977 2.076 2.449 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.874 3.591 3.324 1.00 0.00 H new ATOM 0 HG LEU A 17 4.122 4.102 1.887 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.823 3.202 -0.405 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.069 1.890 0.772 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.436 2.238 0.155 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.652 5.297 0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.262 4.340 0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.063 5.480 1.955 1.00 0.00 H new ATOM 254 N ASP A 18 3.895 1.757 6.026 1.00 0.00 N ATOM 255 CA ASP A 18 3.390 1.408 7.386 1.00 0.00 C ATOM 256 C ASP A 18 2.094 0.596 7.274 1.00 0.00 C ATOM 257 O ASP A 18 1.014 1.107 7.493 1.00 0.00 O ATOM 258 CB ASP A 18 3.117 2.695 8.168 1.00 0.00 C ATOM 259 CG ASP A 18 2.330 2.367 9.438 1.00 0.00 C ATOM 260 OD1 ASP A 18 2.349 1.217 9.843 1.00 0.00 O ATOM 261 OD2 ASP A 18 1.721 3.272 9.984 1.00 0.00 O ATOM 0 H ASP A 18 4.906 1.688 5.912 1.00 0.00 H new ATOM 0 HA ASP A 18 4.140 0.811 7.905 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.057 3.182 8.426 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.555 3.395 7.550 1.00 0.00 H new ATOM 266 N ILE A 19 2.187 -0.664 6.937 1.00 0.00 N ATOM 267 CA ILE A 19 0.955 -1.490 6.818 1.00 0.00 C ATOM 268 C ILE A 19 0.240 -1.535 8.172 1.00 0.00 C ATOM 269 O ILE A 19 0.831 -1.861 9.184 1.00 0.00 O ATOM 270 CB ILE A 19 1.335 -2.915 6.377 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.764 -3.750 7.591 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.490 -2.850 5.378 1.00 0.00 C ATOM 273 CD1 ILE A 19 2.026 -5.191 7.156 1.00 0.00 C ATOM 0 H ILE A 19 3.060 -1.153 6.740 1.00 0.00 H new ATOM 0 HA ILE A 19 0.288 -1.051 6.075 1.00 0.00 H new ATOM 0 HB ILE A 19 0.467 -3.382 5.910 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.663 -3.325 8.038 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.987 -3.726 8.355 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.759 -3.859 5.066 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.185 -2.270 4.507 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.351 -2.374 5.848 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.331 -5.782 8.020 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.116 -5.614 6.730 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.819 -5.207 6.408 1.00 0.00 H new ATOM 285 N ILE A 20 -1.022 -1.211 8.210 1.00 0.00 N ATOM 286 CA ILE A 20 -1.748 -1.250 9.511 1.00 0.00 C ATOM 287 C ILE A 20 -2.846 -2.310 9.458 1.00 0.00 C ATOM 288 O ILE A 20 -4.010 -2.007 9.284 1.00 0.00 O ATOM 289 CB ILE A 20 -2.367 0.119 9.797 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.261 1.110 10.164 1.00 0.00 C ATOM 291 CG2 ILE A 20 -3.352 0.004 10.962 1.00 0.00 C ATOM 292 CD1 ILE A 20 -0.363 0.504 11.244 1.00 0.00 C ATOM 0 H ILE A 20 -1.579 -0.923 7.405 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.046 -1.501 10.306 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.894 0.470 8.910 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.670 1.354 9.281 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.699 2.042 10.522 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.792 0.981 11.164 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.141 -0.703 10.703 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.826 -0.348 11.850 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.424 1.213 11.503 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.958 0.283 12.130 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.086 -0.416 10.870 1.00 0.00 H new ATOM 304 N TRP A 21 -2.483 -3.553 9.611 1.00 0.00 N ATOM 305 CA TRP A 21 -3.510 -4.634 9.572 1.00 0.00 C ATOM 306 C TRP A 21 -4.593 -4.351 10.615 1.00 0.00 C ATOM 307 O TRP A 21 -4.487 -4.879 11.710 1.00 0.00 O ATOM 308 CB TRP A 21 -2.882 -6.010 9.857 1.00 0.00 C ATOM 309 CG TRP A 21 -1.627 -5.900 10.678 1.00 0.00 C ATOM 310 CD1 TRP A 21 -0.602 -6.782 10.618 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.243 -4.902 11.676 1.00 0.00 C ATOM 312 NE1 TRP A 21 0.384 -6.389 11.502 1.00 0.00 N ATOM 313 CE2 TRP A 21 0.038 -5.238 12.177 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.868 -3.751 12.187 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.672 -4.462 13.148 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.232 -2.967 13.163 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.035 -3.323 13.643 1.00 0.00 C ATOM 318 OXT TRP A 21 -5.510 -3.611 10.300 1.00 0.00 O ATOM 0 H TRP A 21 -1.524 -3.867 9.761 1.00 0.00 H new ATOM 0 HA TRP A 21 -3.945 -4.652 8.573 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.604 -6.636 10.381 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -2.655 -6.507 8.914 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.562 -7.653 9.981 1.00 0.00 H new ATOM 0 HE1 TRP A 21 1.262 -6.890 11.639 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.846 -3.467 11.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.649 -4.741 13.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.723 -2.084 13.546 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.518 -2.717 14.395 1.00 0.00 H new