USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0428 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= -0.202 X(o=-0.2,f=-0.06) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.727 -0.852 -4.361 1.00 0.00 N ATOM 2 CA CYS A 1 6.263 -0.574 -4.369 1.00 0.00 C ATOM 3 C CYS A 1 5.602 -1.355 -5.508 1.00 0.00 C ATOM 4 O CYS A 1 5.983 -1.238 -6.655 1.00 0.00 O ATOM 5 CB CYS A 1 6.028 0.924 -4.577 1.00 0.00 C ATOM 6 SG CYS A 1 4.266 1.228 -4.856 1.00 0.00 S ATOM 0 H1 CYS A 1 8.177 -0.322 -3.588 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.886 -1.870 -4.221 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.141 -0.558 -5.269 1.00 0.00 H new ATOM 0 HA CYS A 1 5.831 -0.881 -3.417 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.370 1.481 -3.705 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.608 1.279 -5.429 1.00 0.00 H new ATOM 13 N SER A 2 4.615 -2.150 -5.199 1.00 0.00 N ATOM 14 CA SER A 2 3.932 -2.934 -6.263 1.00 0.00 C ATOM 15 C SER A 2 2.422 -2.926 -6.017 1.00 0.00 C ATOM 16 O SER A 2 1.865 -3.865 -5.483 1.00 0.00 O ATOM 17 CB SER A 2 4.444 -4.374 -6.243 1.00 0.00 C ATOM 18 OG SER A 2 5.297 -4.585 -7.361 1.00 0.00 O ATOM 0 H SER A 2 4.253 -2.290 -4.256 1.00 0.00 H new ATOM 0 HA SER A 2 4.143 -2.486 -7.234 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.985 -4.567 -5.317 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.606 -5.071 -6.274 1.00 0.00 H new ATOM 0 HG SER A 2 5.628 -5.507 -7.350 1.00 0.00 H new ATOM 24 N CYS A 3 1.754 -1.874 -6.405 1.00 0.00 N ATOM 25 CA CYS A 3 0.280 -1.807 -6.198 1.00 0.00 C ATOM 26 C CYS A 3 -0.370 -1.180 -7.437 1.00 0.00 C ATOM 27 O CYS A 3 0.284 -0.527 -8.227 1.00 0.00 O ATOM 28 CB CYS A 3 -0.019 -0.953 -4.956 1.00 0.00 C ATOM 29 SG CYS A 3 -1.759 -0.449 -4.944 1.00 0.00 S ATOM 0 H CYS A 3 2.166 -1.058 -6.857 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.124 -2.808 -6.047 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.209 -1.520 -4.053 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.622 -0.072 -4.949 1.00 0.00 H new ATOM 34 N SER A 4 -1.652 -1.364 -7.612 1.00 0.00 N ATOM 35 CA SER A 4 -2.334 -0.769 -8.795 1.00 0.00 C ATOM 36 C SER A 4 -2.129 0.744 -8.779 1.00 0.00 C ATOM 37 O SER A 4 -1.605 1.323 -9.709 1.00 0.00 O ATOM 38 CB SER A 4 -3.828 -1.084 -8.736 1.00 0.00 C ATOM 39 OG SER A 4 -4.535 -0.166 -9.562 1.00 0.00 O ATOM 0 H SER A 4 -2.254 -1.900 -6.987 1.00 0.00 H new ATOM 0 HA SER A 4 -1.915 -1.187 -9.710 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.009 -2.106 -9.070 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.185 -1.016 -7.708 1.00 0.00 H new ATOM 0 HG SER A 4 -5.494 -0.366 -9.528 1.00 0.00 H new ATOM 45 N SER A 5 -2.530 1.384 -7.719 1.00 0.00 N ATOM 46 CA SER A 5 -2.353 2.860 -7.624 1.00 0.00 C ATOM 47 C SER A 5 -1.718 3.194 -6.264 1.00 0.00 C ATOM 48 O SER A 5 -2.269 2.893 -5.224 1.00 0.00 O ATOM 49 CB SER A 5 -3.717 3.545 -7.755 1.00 0.00 C ATOM 50 OG SER A 5 -3.963 4.349 -6.608 1.00 0.00 O ATOM 0 H SER A 5 -2.974 0.948 -6.911 1.00 0.00 H new ATOM 0 HA SER A 5 -1.704 3.215 -8.424 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.740 4.161 -8.654 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.502 2.796 -7.861 1.00 0.00 H new ATOM 0 HG SER A 5 -4.836 4.786 -6.696 1.00 0.00 H new ATOM 56 N LEU A 6 -0.552 3.789 -6.262 1.00 0.00 N ATOM 57 CA LEU A 6 0.128 4.112 -4.968 1.00 0.00 C ATOM 58 C LEU A 6 -0.756 5.002 -4.071 1.00 0.00 C ATOM 59 O LEU A 6 -0.487 5.151 -2.895 1.00 0.00 O ATOM 60 CB LEU A 6 1.452 4.834 -5.247 1.00 0.00 C ATOM 61 CG LEU A 6 2.587 3.809 -5.268 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.470 2.932 -6.517 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.933 4.538 -5.282 1.00 0.00 C ATOM 0 H LEU A 6 -0.040 4.066 -7.100 1.00 0.00 H new ATOM 0 HA LEU A 6 0.313 3.174 -4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.401 5.358 -6.202 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.639 5.586 -4.480 1.00 0.00 H new ATOM 0 HG LEU A 6 2.520 3.181 -4.380 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.281 2.204 -6.527 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.513 2.410 -6.507 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.533 3.557 -7.408 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.742 3.808 -5.297 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.996 5.168 -6.169 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.020 5.158 -4.390 1.00 0.00 H new ATOM 75 N MET A 7 -1.792 5.607 -4.598 1.00 0.00 N ATOM 76 CA MET A 7 -2.647 6.487 -3.749 1.00 0.00 C ATOM 77 C MET A 7 -3.744 5.668 -3.051 1.00 0.00 C ATOM 78 O MET A 7 -4.494 6.187 -2.248 1.00 0.00 O ATOM 79 CB MET A 7 -3.292 7.565 -4.627 1.00 0.00 C ATOM 80 CG MET A 7 -4.118 8.518 -3.759 1.00 0.00 C ATOM 81 SD MET A 7 -4.786 9.846 -4.791 1.00 0.00 S ATOM 82 CE MET A 7 -5.682 10.719 -3.484 1.00 0.00 C ATOM 0 H MET A 7 -2.080 5.529 -5.573 1.00 0.00 H new ATOM 0 HA MET A 7 -2.024 6.953 -2.986 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.521 8.121 -5.161 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.929 7.100 -5.380 1.00 0.00 H new ATOM 0 HG2 MET A 7 -4.930 7.975 -3.275 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.497 8.936 -2.966 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.180 11.592 -3.905 1.00 0.00 H new ATOM 0 HE2 MET A 7 -6.425 10.053 -3.045 1.00 0.00 H new ATOM 0 HE3 MET A 7 -4.981 11.038 -2.713 1.00 0.00 H new ATOM 92 N ASP A 8 -3.850 4.399 -3.343 1.00 0.00 N ATOM 93 CA ASP A 8 -4.905 3.571 -2.684 1.00 0.00 C ATOM 94 C ASP A 8 -4.730 3.634 -1.164 1.00 0.00 C ATOM 95 O ASP A 8 -4.106 4.533 -0.637 1.00 0.00 O ATOM 96 CB ASP A 8 -4.791 2.113 -3.146 1.00 0.00 C ATOM 97 CG ASP A 8 -6.180 1.469 -3.147 1.00 0.00 C ATOM 98 OD1 ASP A 8 -6.897 1.651 -2.176 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.503 0.806 -4.118 1.00 0.00 O ATOM 0 H ASP A 8 -3.256 3.901 -4.006 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.885 3.960 -2.958 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.357 2.070 -4.145 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.123 1.562 -2.484 1.00 0.00 H new ATOM 104 N LYS A 9 -5.276 2.681 -0.455 1.00 0.00 N ATOM 105 CA LYS A 9 -5.142 2.684 1.035 1.00 0.00 C ATOM 106 C LYS A 9 -4.430 1.400 1.497 1.00 0.00 C ATOM 107 O LYS A 9 -3.258 1.422 1.812 1.00 0.00 O ATOM 108 CB LYS A 9 -6.532 2.786 1.685 1.00 0.00 C ATOM 109 CG LYS A 9 -7.405 3.804 0.928 1.00 0.00 C ATOM 110 CD LYS A 9 -6.720 5.176 0.885 1.00 0.00 C ATOM 111 CE LYS A 9 -6.084 5.483 2.245 1.00 0.00 C ATOM 112 NZ LYS A 9 -5.313 6.755 2.156 1.00 0.00 N ATOM 0 H LYS A 9 -5.808 1.901 -0.841 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.548 3.545 1.341 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.015 1.809 1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.432 3.088 2.728 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.588 3.451 -0.087 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.376 3.891 1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.958 5.187 0.106 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.447 5.948 0.631 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.857 5.566 3.009 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.426 4.667 2.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.881 6.964 3.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.567 6.659 1.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.952 7.531 1.889 1.00 0.00 H new ATOM 126 N GLU A 10 -5.109 0.280 1.545 1.00 0.00 N ATOM 127 CA GLU A 10 -4.431 -0.972 1.988 1.00 0.00 C ATOM 128 C GLU A 10 -3.504 -1.456 0.877 1.00 0.00 C ATOM 129 O GLU A 10 -2.467 -2.037 1.129 1.00 0.00 O ATOM 130 CB GLU A 10 -5.473 -2.051 2.286 1.00 0.00 C ATOM 131 CG GLU A 10 -6.740 -1.395 2.828 1.00 0.00 C ATOM 132 CD GLU A 10 -7.612 -2.449 3.512 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.388 -3.623 3.269 1.00 0.00 O ATOM 134 OE2 GLU A 10 -8.488 -2.064 4.268 1.00 0.00 O ATOM 0 H GLU A 10 -6.094 0.181 1.299 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.856 -0.773 2.892 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.700 -2.613 1.380 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.079 -2.762 3.012 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.480 -0.609 3.536 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.293 -0.923 2.016 1.00 0.00 H new ATOM 141 N CYS A 11 -3.857 -1.200 -0.352 1.00 0.00 N ATOM 142 CA CYS A 11 -2.983 -1.623 -1.474 1.00 0.00 C ATOM 143 C CYS A 11 -1.695 -0.813 -1.386 1.00 0.00 C ATOM 144 O CYS A 11 -0.668 -1.176 -1.925 1.00 0.00 O ATOM 145 CB CYS A 11 -3.689 -1.342 -2.803 1.00 0.00 C ATOM 146 SG CYS A 11 -2.723 -2.042 -4.161 1.00 0.00 S ATOM 0 H CYS A 11 -4.713 -0.716 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.764 -2.689 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.689 -1.775 -2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.808 -0.268 -2.944 1.00 0.00 H new ATOM 151 N VAL A 12 -1.757 0.288 -0.691 1.00 0.00 N ATOM 152 CA VAL A 12 -0.567 1.154 -0.526 1.00 0.00 C ATOM 153 C VAL A 12 0.377 0.533 0.511 1.00 0.00 C ATOM 154 O VAL A 12 1.583 0.651 0.417 1.00 0.00 O ATOM 155 CB VAL A 12 -1.049 2.529 -0.057 1.00 0.00 C ATOM 156 CG1 VAL A 12 0.070 3.270 0.661 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.498 3.335 -1.271 1.00 0.00 C ATOM 0 H VAL A 12 -2.599 0.626 -0.224 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.024 1.253 -1.466 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.880 2.400 0.637 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.291 4.245 0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.391 2.693 1.528 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.912 3.403 -0.018 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.844 4.317 -0.948 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.661 3.453 -1.959 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.311 2.812 -1.775 1.00 0.00 H new ATOM 167 N TYR A 13 -0.162 -0.126 1.499 1.00 0.00 N ATOM 168 CA TYR A 13 0.698 -0.754 2.538 1.00 0.00 C ATOM 169 C TYR A 13 1.600 -1.800 1.888 1.00 0.00 C ATOM 170 O TYR A 13 2.695 -2.062 2.345 1.00 0.00 O ATOM 171 CB TYR A 13 -0.189 -1.429 3.584 1.00 0.00 C ATOM 172 CG TYR A 13 -0.990 -0.382 4.315 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.396 0.839 4.662 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.327 -0.627 4.646 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.140 1.811 5.339 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.071 0.346 5.323 1.00 0.00 C ATOM 177 CZ TYR A 13 -2.477 1.566 5.670 1.00 0.00 C ATOM 178 OH TYR A 13 -3.211 2.525 6.338 1.00 0.00 O ATOM 0 H TYR A 13 -1.165 -0.256 1.631 1.00 0.00 H new ATOM 0 HA TYR A 13 1.313 0.010 3.015 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.857 -2.143 3.103 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.424 -1.991 4.289 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.636 1.029 4.407 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.785 -1.568 4.379 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.682 2.752 5.606 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.103 0.156 5.578 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.121 2.194 6.489 1.00 0.00 H new ATOM 188 N PHE A 14 1.144 -2.405 0.830 1.00 0.00 N ATOM 189 CA PHE A 14 1.968 -3.443 0.155 1.00 0.00 C ATOM 190 C PHE A 14 3.249 -2.816 -0.400 1.00 0.00 C ATOM 191 O PHE A 14 4.250 -3.483 -0.573 1.00 0.00 O ATOM 192 CB PHE A 14 1.159 -4.065 -0.984 1.00 0.00 C ATOM 193 CG PHE A 14 -0.228 -4.412 -0.491 1.00 0.00 C ATOM 194 CD1 PHE A 14 -0.483 -4.520 0.885 1.00 0.00 C ATOM 195 CD2 PHE A 14 -1.262 -4.630 -1.410 1.00 0.00 C ATOM 196 CE1 PHE A 14 -1.766 -4.845 1.337 1.00 0.00 C ATOM 197 CE2 PHE A 14 -2.546 -4.955 -0.955 1.00 0.00 C ATOM 198 CZ PHE A 14 -2.798 -5.062 0.417 1.00 0.00 C ATOM 0 H PHE A 14 0.235 -2.226 0.403 1.00 0.00 H new ATOM 0 HA PHE A 14 2.239 -4.215 0.875 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.095 -3.369 -1.820 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.660 -4.961 -1.352 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.313 -4.352 1.596 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.069 -4.547 -2.469 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.960 -4.929 2.396 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.343 -5.123 -1.664 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.789 -5.312 0.766 1.00 0.00 H new ATOM 208 N CYS A 15 3.232 -1.541 -0.683 1.00 0.00 N ATOM 209 CA CYS A 15 4.451 -0.881 -1.227 1.00 0.00 C ATOM 210 C CYS A 15 5.415 -0.523 -0.085 1.00 0.00 C ATOM 211 O CYS A 15 6.306 0.286 -0.253 1.00 0.00 O ATOM 212 CB CYS A 15 4.038 0.394 -1.959 1.00 0.00 C ATOM 213 SG CYS A 15 3.339 -0.029 -3.574 1.00 0.00 S ATOM 0 H CYS A 15 2.425 -0.929 -0.560 1.00 0.00 H new ATOM 0 HA CYS A 15 4.955 -1.562 -1.913 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.306 0.943 -1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.901 1.048 -2.085 1.00 0.00 H new ATOM 218 N HIS A 16 5.250 -1.119 1.070 1.00 0.00 N ATOM 219 CA HIS A 16 6.162 -0.818 2.215 1.00 0.00 C ATOM 220 C HIS A 16 5.744 0.497 2.886 1.00 0.00 C ATOM 221 O HIS A 16 6.576 1.306 3.247 1.00 0.00 O ATOM 222 CB HIS A 16 7.601 -0.695 1.707 1.00 0.00 C ATOM 223 CG HIS A 16 8.556 -0.952 2.839 1.00 0.00 C ATOM 224 ND1 HIS A 16 9.931 -0.896 2.674 1.00 0.00 N ATOM 225 CD2 HIS A 16 8.350 -1.267 4.160 1.00 0.00 C ATOM 226 CE1 HIS A 16 10.494 -1.172 3.864 1.00 0.00 C ATOM 227 NE2 HIS A 16 9.575 -1.405 4.805 1.00 0.00 N ATOM 0 H HIS A 16 4.520 -1.803 1.269 1.00 0.00 H new ATOM 0 HA HIS A 16 6.099 -1.628 2.942 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.776 -1.408 0.901 1.00 0.00 H new ATOM 0 HB3 HIS A 16 7.769 0.300 1.295 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.384 -1.389 4.627 1.00 0.00 H new ATOM 0 HE1 HIS A 16 11.560 -1.202 4.038 1.00 0.00 H new ATOM 0 HE2 HIS A 16 9.737 -1.635 5.786 1.00 0.00 H new ATOM 235 N LEU A 17 4.467 0.723 3.052 1.00 0.00 N ATOM 236 CA LEU A 17 4.010 1.982 3.690 1.00 0.00 C ATOM 237 C LEU A 17 3.455 1.691 5.086 1.00 0.00 C ATOM 238 O LEU A 17 2.291 1.906 5.355 1.00 0.00 O ATOM 239 CB LEU A 17 2.911 2.588 2.833 1.00 0.00 C ATOM 240 CG LEU A 17 3.529 3.258 1.607 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.713 2.220 0.502 1.00 0.00 C ATOM 242 CD2 LEU A 17 2.604 4.370 1.112 1.00 0.00 C ATOM 0 H LEU A 17 3.723 0.085 2.771 1.00 0.00 H new ATOM 0 HA LEU A 17 4.849 2.672 3.778 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.210 1.814 2.522 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.345 3.317 3.412 1.00 0.00 H new ATOM 0 HG LEU A 17 4.497 3.683 1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.154 2.696 -0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.372 1.426 0.854 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.745 1.796 0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.045 4.848 0.237 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.636 3.946 0.844 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.470 5.110 1.901 1.00 0.00 H new ATOM 254 N ASP A 18 4.283 1.214 5.971 1.00 0.00 N ATOM 255 CA ASP A 18 3.821 0.913 7.356 1.00 0.00 C ATOM 256 C ASP A 18 2.420 0.295 7.320 1.00 0.00 C ATOM 257 O ASP A 18 1.446 0.922 7.689 1.00 0.00 O ATOM 258 CB ASP A 18 3.791 2.207 8.169 1.00 0.00 C ATOM 259 CG ASP A 18 2.727 3.146 7.599 1.00 0.00 C ATOM 260 OD1 ASP A 18 3.003 3.782 6.595 1.00 0.00 O ATOM 261 OD2 ASP A 18 1.654 3.213 8.175 1.00 0.00 O ATOM 0 H ASP A 18 5.268 1.018 5.794 1.00 0.00 H new ATOM 0 HA ASP A 18 4.507 0.204 7.819 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.574 1.987 9.214 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.768 2.689 8.141 1.00 0.00 H new ATOM 266 N ILE A 19 2.305 -0.930 6.881 1.00 0.00 N ATOM 267 CA ILE A 19 0.967 -1.577 6.827 1.00 0.00 C ATOM 268 C ILE A 19 0.323 -1.528 8.216 1.00 0.00 C ATOM 269 O ILE A 19 0.916 -1.932 9.197 1.00 0.00 O ATOM 270 CB ILE A 19 1.122 -3.039 6.372 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.529 -3.922 7.559 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.198 -3.126 5.289 1.00 0.00 C ATOM 273 CD1 ILE A 19 1.570 -5.385 7.121 1.00 0.00 C ATOM 0 H ILE A 19 3.081 -1.508 6.558 1.00 0.00 H new ATOM 0 HA ILE A 19 0.331 -1.048 6.117 1.00 0.00 H new ATOM 0 HB ILE A 19 0.168 -3.388 5.976 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.506 -3.617 7.934 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.820 -3.797 8.378 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.307 -4.162 4.967 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.908 -2.510 4.438 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.147 -2.768 5.689 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.859 -6.010 7.966 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.584 -5.687 6.767 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.296 -5.504 6.317 1.00 0.00 H new ATOM 285 N ILE A 20 -0.882 -1.037 8.318 1.00 0.00 N ATOM 286 CA ILE A 20 -1.536 -0.980 9.656 1.00 0.00 C ATOM 287 C ILE A 20 -2.763 -1.891 9.669 1.00 0.00 C ATOM 288 O ILE A 20 -3.886 -1.442 9.558 1.00 0.00 O ATOM 289 CB ILE A 20 -1.958 0.456 9.963 1.00 0.00 C ATOM 290 CG1 ILE A 20 -0.716 1.297 10.267 1.00 0.00 C ATOM 291 CG2 ILE A 20 -2.888 0.470 11.177 1.00 0.00 C ATOM 292 CD1 ILE A 20 0.151 0.580 11.304 1.00 0.00 C ATOM 0 H ILE A 20 -1.437 -0.676 7.542 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.830 -1.317 10.415 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.480 0.871 9.101 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.145 1.463 9.354 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.011 2.277 10.641 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.188 1.495 11.394 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.773 -0.129 10.964 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.367 0.054 12.039 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.034 1.181 11.518 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.421 0.437 12.220 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.458 -0.390 10.913 1.00 0.00 H new ATOM 304 N TRP A 21 -2.553 -3.170 9.809 1.00 0.00 N ATOM 305 CA TRP A 21 -3.711 -4.111 9.833 1.00 0.00 C ATOM 306 C TRP A 21 -4.689 -3.692 10.933 1.00 0.00 C ATOM 307 O TRP A 21 -4.621 -4.265 12.008 1.00 0.00 O ATOM 308 CB TRP A 21 -3.251 -5.557 10.089 1.00 0.00 C ATOM 309 CG TRP A 21 -1.949 -5.610 10.840 1.00 0.00 C ATOM 310 CD1 TRP A 21 -1.052 -6.619 10.731 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.384 -4.672 11.809 1.00 0.00 C ATOM 312 NE1 TRP A 21 0.024 -6.359 11.557 1.00 0.00 N ATOM 313 CE2 TRP A 21 -0.132 -5.172 12.243 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.825 -3.448 12.345 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.650 -4.486 13.172 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.040 -2.755 13.281 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.195 -3.273 13.693 1.00 0.00 C ATOM 318 OXT TRP A 21 -5.489 -2.806 10.682 1.00 0.00 O ATOM 0 H TRP A 21 -1.635 -3.604 9.907 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.199 -4.071 8.859 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.018 -6.086 10.655 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.142 -6.076 9.137 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -1.161 -7.488 10.099 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.835 -6.970 11.649 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.775 -3.038 12.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.601 -4.890 13.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.390 -1.817 13.686 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.794 -2.735 14.413 1.00 0.00 H new TER 329 TRP A 21