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+ 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= -0.0268 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 :FLIP no HD1:sc= -2.37! C(o=-3.1!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.668 -0.647 -4.492 1.00 0.00 N ATOM 2 CA CYS A 1 6.189 -0.463 -4.448 1.00 0.00 C ATOM 3 C CYS A 1 5.542 -1.266 -5.578 1.00 0.00 C ATOM 4 O CYS A 1 5.891 -1.122 -6.733 1.00 0.00 O ATOM 5 CB CYS A 1 5.854 1.020 -4.619 1.00 0.00 C ATOM 6 SG CYS A 1 4.066 1.213 -4.830 1.00 0.00 S ATOM 0 H1 CYS A 1 8.109 -0.101 -3.724 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.896 -1.655 -4.376 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.032 -0.313 -5.407 1.00 0.00 H new ATOM 0 HA CYS A 1 5.807 -0.813 -3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.191 1.583 -3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.379 1.425 -5.484 1.00 0.00 H new ATOM 13 N SER A 2 4.601 -2.110 -5.255 1.00 0.00 N ATOM 14 CA SER A 2 3.933 -2.918 -6.311 1.00 0.00 C ATOM 15 C SER A 2 2.421 -2.920 -6.077 1.00 0.00 C ATOM 16 O SER A 2 1.865 -3.868 -5.559 1.00 0.00 O ATOM 17 CB SER A 2 4.459 -4.352 -6.263 1.00 0.00 C ATOM 18 OG SER A 2 4.311 -4.950 -7.545 1.00 0.00 O ATOM 0 H SER A 2 4.267 -2.274 -4.305 1.00 0.00 H new ATOM 0 HA SER A 2 4.146 -2.484 -7.288 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.508 -4.357 -5.965 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.913 -4.927 -5.515 1.00 0.00 H new ATOM 0 HG SER A 2 4.649 -5.870 -7.518 1.00 0.00 H new ATOM 24 N CYS A 3 1.752 -1.867 -6.458 1.00 0.00 N ATOM 25 CA CYS A 3 0.276 -1.810 -6.261 1.00 0.00 C ATOM 26 C CYS A 3 -0.368 -1.166 -7.495 1.00 0.00 C ATOM 27 O CYS A 3 0.288 -0.500 -8.271 1.00 0.00 O ATOM 28 CB CYS A 3 -0.038 -0.977 -5.008 1.00 0.00 C ATOM 29 SG CYS A 3 -1.782 -0.491 -4.996 1.00 0.00 S ATOM 0 H CYS A 3 2.163 -1.043 -6.897 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.123 -2.816 -6.129 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.192 -1.554 -4.112 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.594 -0.089 -4.986 1.00 0.00 H new ATOM 34 N SER A 4 -1.647 -1.353 -7.681 1.00 0.00 N ATOM 35 CA SER A 4 -2.324 -0.745 -8.861 1.00 0.00 C ATOM 36 C SER A 4 -2.129 0.769 -8.824 1.00 0.00 C ATOM 37 O SER A 4 -1.608 1.363 -9.748 1.00 0.00 O ATOM 38 CB SER A 4 -3.818 -1.070 -8.817 1.00 0.00 C ATOM 39 OG SER A 4 -4.525 -0.128 -9.612 1.00 0.00 O ATOM 0 H SER A 4 -2.251 -1.900 -7.067 1.00 0.00 H new ATOM 0 HA SER A 4 -1.895 -1.148 -9.779 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.994 -2.080 -9.187 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.179 -1.040 -7.789 1.00 0.00 H new ATOM 0 HG SER A 4 -5.483 -0.333 -9.588 1.00 0.00 H new ATOM 45 N SER A 5 -2.537 1.394 -7.759 1.00 0.00 N ATOM 46 CA SER A 5 -2.370 2.868 -7.647 1.00 0.00 C ATOM 47 C SER A 5 -1.707 3.191 -6.298 1.00 0.00 C ATOM 48 O SER A 5 -2.227 2.865 -5.250 1.00 0.00 O ATOM 49 CB SER A 5 -3.743 3.544 -7.738 1.00 0.00 C ATOM 50 OG SER A 5 -3.969 4.330 -6.575 1.00 0.00 O ATOM 0 H SER A 5 -2.981 0.946 -6.957 1.00 0.00 H new ATOM 0 HA SER A 5 -1.741 3.238 -8.457 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.792 4.172 -8.628 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.524 2.790 -7.837 1.00 0.00 H new ATOM 0 HG SER A 5 -4.847 4.761 -6.637 1.00 0.00 H new ATOM 56 N LEU A 6 -0.552 3.806 -6.315 1.00 0.00 N ATOM 57 CA LEU A 6 0.157 4.118 -5.033 1.00 0.00 C ATOM 58 C LEU A 6 -0.712 4.987 -4.104 1.00 0.00 C ATOM 59 O LEU A 6 -0.414 5.128 -2.934 1.00 0.00 O ATOM 60 CB LEU A 6 1.468 4.854 -5.335 1.00 0.00 C ATOM 61 CG LEU A 6 2.610 3.838 -5.392 1.00 0.00 C ATOM 62 CD1 LEU A 6 2.461 2.962 -6.637 1.00 0.00 C ATOM 63 CD2 LEU A 6 3.948 4.579 -5.447 1.00 0.00 C ATOM 0 H LEU A 6 -0.067 4.107 -7.161 1.00 0.00 H new ATOM 0 HA LEU A 6 0.363 3.175 -4.526 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.391 5.386 -6.283 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.666 5.600 -4.566 1.00 0.00 H new ATOM 0 HG LEU A 6 2.577 3.208 -4.503 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.277 2.240 -6.673 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.509 2.433 -6.598 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.491 3.589 -7.528 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.763 3.856 -5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.978 5.210 -6.335 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.057 5.199 -4.557 1.00 0.00 H new ATOM 75 N MET A 7 -1.769 5.585 -4.596 1.00 0.00 N ATOM 76 CA MET A 7 -2.613 6.443 -3.712 1.00 0.00 C ATOM 77 C MET A 7 -3.670 5.598 -2.984 1.00 0.00 C ATOM 78 O MET A 7 -4.388 6.090 -2.136 1.00 0.00 O ATOM 79 CB MET A 7 -3.308 7.516 -4.557 1.00 0.00 C ATOM 80 CG MET A 7 -4.378 8.221 -3.718 1.00 0.00 C ATOM 81 SD MET A 7 -4.413 9.980 -4.142 1.00 0.00 S ATOM 82 CE MET A 7 -6.212 10.174 -4.154 1.00 0.00 C ATOM 0 H MET A 7 -2.081 5.516 -5.565 1.00 0.00 H new ATOM 0 HA MET A 7 -1.972 6.915 -2.967 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.577 8.241 -4.915 1.00 0.00 H new ATOM 0 HB3 MET A 7 -3.763 7.061 -5.437 1.00 0.00 H new ATOM 0 HG2 MET A 7 -5.354 7.772 -3.902 1.00 0.00 H new ATOM 0 HG3 MET A 7 -4.164 8.096 -2.657 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.465 11.206 -4.398 1.00 0.00 H new ATOM 0 HE2 MET A 7 -6.645 9.508 -4.900 1.00 0.00 H new ATOM 0 HE3 MET A 7 -6.611 9.925 -3.171 1.00 0.00 H new ATOM 92 N ASP A 8 -3.777 4.335 -3.300 1.00 0.00 N ATOM 93 CA ASP A 8 -4.792 3.479 -2.617 1.00 0.00 C ATOM 94 C ASP A 8 -4.566 3.519 -1.102 1.00 0.00 C ATOM 95 O ASP A 8 -3.775 4.293 -0.602 1.00 0.00 O ATOM 96 CB ASP A 8 -4.668 2.033 -3.108 1.00 0.00 C ATOM 97 CG ASP A 8 -6.030 1.342 -3.012 1.00 0.00 C ATOM 98 OD1 ASP A 8 -7.018 2.042 -2.858 1.00 0.00 O ATOM 99 OD2 ASP A 8 -6.062 0.125 -3.095 1.00 0.00 O ATOM 0 H ASP A 8 -3.207 3.859 -4.000 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.788 3.857 -2.848 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.312 2.017 -4.138 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.933 1.496 -2.508 1.00 0.00 H new ATOM 104 N LYS A 9 -5.257 2.686 -0.371 1.00 0.00 N ATOM 105 CA LYS A 9 -5.090 2.669 1.114 1.00 0.00 C ATOM 106 C LYS A 9 -4.389 1.367 1.546 1.00 0.00 C ATOM 107 O LYS A 9 -3.218 1.373 1.867 1.00 0.00 O ATOM 108 CB LYS A 9 -6.464 2.782 1.794 1.00 0.00 C ATOM 109 CG LYS A 9 -7.230 3.989 1.232 1.00 0.00 C ATOM 110 CD LYS A 9 -6.581 5.284 1.725 1.00 0.00 C ATOM 111 CE LYS A 9 -5.506 5.729 0.732 1.00 0.00 C ATOM 112 NZ LYS A 9 -5.454 7.219 0.691 1.00 0.00 N ATOM 0 H LYS A 9 -5.932 2.015 -0.738 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.476 3.517 1.416 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.036 1.869 1.630 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.338 2.890 2.871 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.225 3.960 0.142 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.273 3.950 1.548 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.336 6.063 1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.140 5.130 2.710 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.536 5.328 1.026 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.726 5.335 -0.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.723 7.522 0.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.378 7.590 0.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.224 7.585 1.637 1.00 0.00 H new ATOM 126 N GLU A 10 -5.079 0.250 1.563 1.00 0.00 N ATOM 127 CA GLU A 10 -4.414 -1.018 1.978 1.00 0.00 C ATOM 128 C GLU A 10 -3.488 -1.490 0.861 1.00 0.00 C ATOM 129 O GLU A 10 -2.445 -2.065 1.106 1.00 0.00 O ATOM 130 CB GLU A 10 -5.467 -2.092 2.252 1.00 0.00 C ATOM 131 CG GLU A 10 -6.728 -1.434 2.807 1.00 0.00 C ATOM 132 CD GLU A 10 -7.610 -2.493 3.470 1.00 0.00 C ATOM 133 OE1 GLU A 10 -7.097 -3.233 4.293 1.00 0.00 O ATOM 134 OE2 GLU A 10 -8.784 -2.547 3.144 1.00 0.00 O ATOM 0 H GLU A 10 -6.063 0.166 1.310 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.837 -0.842 2.886 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.699 -2.632 1.334 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.081 -2.822 2.963 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.460 -0.664 3.531 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.276 -0.940 2.005 1.00 0.00 H new ATOM 141 N CYS A 11 -3.848 -1.236 -0.365 1.00 0.00 N ATOM 142 CA CYS A 11 -2.974 -1.651 -1.492 1.00 0.00 C ATOM 143 C CYS A 11 -1.687 -0.840 -1.402 1.00 0.00 C ATOM 144 O CYS A 11 -0.665 -1.189 -1.960 1.00 0.00 O ATOM 145 CB CYS A 11 -3.681 -1.366 -2.818 1.00 0.00 C ATOM 146 SG CYS A 11 -2.727 -2.077 -4.180 1.00 0.00 S ATOM 0 H CYS A 11 -4.709 -0.759 -0.634 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.754 -2.717 -1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.685 -1.789 -2.804 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.790 -0.291 -2.960 1.00 0.00 H new ATOM 151 N VAL A 12 -1.745 0.248 -0.689 1.00 0.00 N ATOM 152 CA VAL A 12 -0.559 1.119 -0.522 1.00 0.00 C ATOM 153 C VAL A 12 0.384 0.511 0.526 1.00 0.00 C ATOM 154 O VAL A 12 1.589 0.632 0.433 1.00 0.00 O ATOM 155 CB VAL A 12 -1.054 2.494 -0.066 1.00 0.00 C ATOM 156 CG1 VAL A 12 0.059 3.253 0.638 1.00 0.00 C ATOM 157 CG2 VAL A 12 -1.512 3.279 -1.288 1.00 0.00 C ATOM 0 H VAL A 12 -2.583 0.573 -0.207 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.009 1.212 -1.458 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.881 2.366 0.632 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.310 4.228 0.956 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.389 2.688 1.510 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.897 3.387 -0.046 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.867 4.261 -0.977 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.677 3.397 -1.979 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.320 2.741 -1.784 1.00 0.00 H new ATOM 167 N TYR A 13 -0.155 -0.141 1.519 1.00 0.00 N ATOM 168 CA TYR A 13 0.707 -0.753 2.566 1.00 0.00 C ATOM 169 C TYR A 13 1.613 -1.802 1.927 1.00 0.00 C ATOM 170 O TYR A 13 2.712 -2.051 2.381 1.00 0.00 O ATOM 171 CB TYR A 13 -0.178 -1.423 3.619 1.00 0.00 C ATOM 172 CG TYR A 13 -0.997 -0.373 4.325 1.00 0.00 C ATOM 173 CD1 TYR A 13 -0.423 0.862 4.650 1.00 0.00 C ATOM 174 CD2 TYR A 13 -2.333 -0.632 4.654 1.00 0.00 C ATOM 175 CE1 TYR A 13 -1.184 1.838 5.306 1.00 0.00 C ATOM 176 CE2 TYR A 13 -3.094 0.343 5.310 1.00 0.00 C ATOM 177 CZ TYR A 13 -2.520 1.578 5.635 1.00 0.00 C ATOM 178 OH TYR A 13 -3.270 2.539 6.281 1.00 0.00 O ATOM 0 H TYR A 13 -1.158 -0.276 1.650 1.00 0.00 H new ATOM 0 HA TYR A 13 1.317 0.019 3.035 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.833 -2.155 3.147 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.438 -1.964 4.338 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.607 1.062 4.395 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.777 -1.584 4.402 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.741 2.790 5.558 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.124 0.142 5.565 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.176 2.198 6.434 1.00 0.00 H new ATOM 188 N PHE A 14 1.155 -2.426 0.880 1.00 0.00 N ATOM 189 CA PHE A 14 1.982 -3.466 0.214 1.00 0.00 C ATOM 190 C PHE A 14 3.262 -2.841 -0.345 1.00 0.00 C ATOM 191 O PHE A 14 4.265 -3.506 -0.509 1.00 0.00 O ATOM 192 CB PHE A 14 1.176 -4.097 -0.923 1.00 0.00 C ATOM 193 CG PHE A 14 -0.215 -4.433 -0.434 1.00 0.00 C ATOM 194 CD1 PHE A 14 -0.477 -4.534 0.940 1.00 0.00 C ATOM 195 CD2 PHE A 14 -1.245 -4.650 -1.357 1.00 0.00 C ATOM 196 CE1 PHE A 14 -1.765 -4.848 1.388 1.00 0.00 C ATOM 197 CE2 PHE A 14 -2.533 -4.967 -0.908 1.00 0.00 C ATOM 198 CZ PHE A 14 -2.793 -5.065 0.464 1.00 0.00 C ATOM 0 H PHE A 14 0.242 -2.260 0.456 1.00 0.00 H new ATOM 0 HA PHE A 14 2.254 -4.232 0.941 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.119 -3.410 -1.767 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.675 -4.998 -1.279 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.317 -4.369 1.654 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.046 -4.573 -2.416 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.965 -4.923 2.447 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.326 -5.136 -1.621 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.787 -5.308 0.809 1.00 0.00 H new ATOM 208 N CYS A 15 3.240 -1.569 -0.640 1.00 0.00 N ATOM 209 CA CYS A 15 4.455 -0.908 -1.186 1.00 0.00 C ATOM 210 C CYS A 15 5.416 -0.534 -0.047 1.00 0.00 C ATOM 211 O CYS A 15 6.304 0.276 -0.221 1.00 0.00 O ATOM 212 CB CYS A 15 4.035 0.358 -1.932 1.00 0.00 C ATOM 213 SG CYS A 15 3.269 -0.090 -3.508 1.00 0.00 S ATOM 0 H CYS A 15 2.430 -0.960 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 15 4.964 -1.593 -1.864 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.335 0.933 -1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.903 0.994 -2.106 1.00 0.00 H new ATOM 218 N HIS A 16 5.249 -1.120 1.114 1.00 0.00 N ATOM 219 CA HIS A 16 6.157 -0.804 2.258 1.00 0.00 C ATOM 220 C HIS A 16 5.733 0.513 2.918 1.00 0.00 C ATOM 221 O HIS A 16 6.559 1.331 3.273 1.00 0.00 O ATOM 222 CB HIS A 16 7.596 -0.678 1.753 1.00 0.00 C ATOM 223 CG HIS A 16 7.855 -1.729 0.709 1.00 0.00 C ATOM 224 ND1 HIS A 16 8.167 -1.640 -0.625 1.00 0.00 N flip ATOM 225 CD2 HIS A 16 7.808 -3.084 0.997 1.00 0.00 C flip ATOM 226 CE1 HIS A 16 8.310 -2.917 -1.159 1.00 0.00 C flip ATOM 227 NE2 HIS A 16 8.084 -3.750 -0.139 1.00 0.00 N flip ATOM 0 H HIS A 16 4.521 -1.805 1.318 1.00 0.00 H new ATOM 0 HA HIS A 16 6.095 -1.608 2.991 1.00 0.00 H new ATOM 0 HB2 HIS A 16 7.760 0.315 1.333 1.00 0.00 H new ATOM 0 HB3 HIS A 16 8.295 -0.793 2.582 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.590 -3.525 1.958 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.552 -3.179 -2.179 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.117 -4.767 -0.213 1.00 0.00 H new ATOM 235 N LEU A 17 4.454 0.735 3.083 1.00 0.00 N ATOM 236 CA LEU A 17 3.991 1.997 3.709 1.00 0.00 C ATOM 237 C LEU A 17 3.426 1.715 5.103 1.00 0.00 C ATOM 238 O LEU A 17 2.260 1.930 5.363 1.00 0.00 O ATOM 239 CB LEU A 17 2.897 2.597 2.842 1.00 0.00 C ATOM 240 CG LEU A 17 3.523 3.272 1.623 1.00 0.00 C ATOM 241 CD1 LEU A 17 3.743 2.231 0.526 1.00 0.00 C ATOM 242 CD2 LEU A 17 2.586 4.364 1.107 1.00 0.00 C ATOM 0 H LEU A 17 3.713 0.091 2.808 1.00 0.00 H new ATOM 0 HA LEU A 17 4.829 2.688 3.797 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.203 1.819 2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.320 3.322 3.416 1.00 0.00 H new ATOM 0 HG LEU A 17 4.478 3.716 1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.190 2.710 -0.345 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.410 1.451 0.893 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.787 1.789 0.247 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.033 4.846 0.237 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.631 3.921 0.826 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.425 5.105 1.890 1.00 0.00 H new ATOM 254 N ASP A 18 4.248 1.245 5.998 1.00 0.00 N ATOM 255 CA ASP A 18 3.773 0.951 7.383 1.00 0.00 C ATOM 256 C ASP A 18 2.377 0.324 7.334 1.00 0.00 C ATOM 257 O ASP A 18 1.393 0.952 7.672 1.00 0.00 O ATOM 258 CB ASP A 18 3.719 2.254 8.185 1.00 0.00 C ATOM 259 CG ASP A 18 2.961 2.019 9.493 1.00 0.00 C ATOM 260 OD1 ASP A 18 3.083 0.936 10.039 1.00 0.00 O ATOM 261 OD2 ASP A 18 2.272 2.928 9.926 1.00 0.00 O ATOM 0 H ASP A 18 5.235 1.050 5.831 1.00 0.00 H new ATOM 0 HA ASP A 18 4.461 0.253 7.859 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.729 2.605 8.396 1.00 0.00 H new ATOM 0 HB3 ASP A 18 3.226 3.032 7.602 1.00 0.00 H new ATOM 266 N ILE A 19 2.277 -0.911 6.917 1.00 0.00 N ATOM 267 CA ILE A 19 0.943 -1.566 6.852 1.00 0.00 C ATOM 268 C ILE A 19 0.280 -1.508 8.232 1.00 0.00 C ATOM 269 O ILE A 19 0.863 -1.898 9.225 1.00 0.00 O ATOM 270 CB ILE A 19 1.113 -3.030 6.412 1.00 0.00 C ATOM 271 CG1 ILE A 19 1.513 -3.900 7.613 1.00 0.00 C ATOM 272 CG2 ILE A 19 2.202 -3.120 5.343 1.00 0.00 C ATOM 273 CD1 ILE A 19 1.566 -5.366 7.190 1.00 0.00 C ATOM 0 H ILE A 19 3.061 -1.491 6.620 1.00 0.00 H new ATOM 0 HA ILE A 19 0.313 -1.047 6.130 1.00 0.00 H new ATOM 0 HB ILE A 19 0.166 -3.388 6.007 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.485 -3.586 7.995 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.795 -3.771 8.423 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.322 -4.158 5.032 1.00 0.00 H new ATOM 0 HG22 ILE A 19 1.918 -2.514 4.483 1.00 0.00 H new ATOM 0 HG23 ILE A 19 3.144 -2.753 5.751 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.850 -5.981 8.044 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.585 -5.676 6.829 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.301 -5.489 6.394 1.00 0.00 H new ATOM 285 N ILE A 20 -0.928 -1.024 8.312 1.00 0.00 N ATOM 286 CA ILE A 20 -1.602 -0.958 9.641 1.00 0.00 C ATOM 287 C ILE A 20 -2.824 -1.875 9.645 1.00 0.00 C ATOM 288 O ILE A 20 -3.947 -1.433 9.514 1.00 0.00 O ATOM 289 CB ILE A 20 -2.036 0.479 9.928 1.00 0.00 C ATOM 290 CG1 ILE A 20 -0.802 1.328 10.242 1.00 0.00 C ATOM 291 CG2 ILE A 20 -2.983 0.499 11.129 1.00 0.00 C ATOM 292 CD1 ILE A 20 0.054 0.627 11.297 1.00 0.00 C ATOM 0 H ILE A 20 -1.474 -0.674 7.525 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.905 -1.284 10.413 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.548 0.884 9.055 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.219 1.488 9.335 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.107 2.310 10.602 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.291 1.525 11.332 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.862 -0.107 10.910 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.472 0.094 12.002 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.931 1.236 11.517 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.530 0.490 12.207 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.372 -0.345 10.920 1.00 0.00 H new ATOM 304 N TRP A 21 -2.609 -3.152 9.799 1.00 0.00 N ATOM 305 CA TRP A 21 -3.762 -4.099 9.816 1.00 0.00 C ATOM 306 C TRP A 21 -4.758 -3.676 10.898 1.00 0.00 C ATOM 307 O TRP A 21 -5.636 -2.887 10.592 1.00 0.00 O ATOM 308 CB TRP A 21 -3.297 -5.539 10.091 1.00 0.00 C ATOM 309 CG TRP A 21 -2.005 -5.579 10.860 1.00 0.00 C ATOM 310 CD1 TRP A 21 -1.102 -6.584 10.773 1.00 0.00 C ATOM 311 CD2 TRP A 21 -1.460 -4.628 11.830 1.00 0.00 C ATOM 312 NE1 TRP A 21 -0.039 -6.309 11.613 1.00 0.00 N ATOM 313 CE2 TRP A 21 -0.212 -5.117 12.284 1.00 0.00 C ATOM 314 CE3 TRP A 21 -1.915 -3.403 12.348 1.00 0.00 C ATOM 315 CZ2 TRP A 21 0.553 -4.419 13.218 1.00 0.00 C ATOM 316 CZ3 TRP A 21 -1.147 -2.697 13.288 1.00 0.00 C ATOM 317 CH2 TRP A 21 0.084 -3.204 13.723 1.00 0.00 C ATOM 318 OXT TRP A 21 -4.623 -4.149 12.015 1.00 0.00 O ATOM 0 H TRP A 21 -1.690 -3.580 9.913 1.00 0.00 H new ATOM 0 HA TRP A 21 -4.238 -4.071 8.836 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.068 -6.068 10.651 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -3.172 -6.066 9.145 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -1.197 -7.460 10.148 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.774 -6.914 11.723 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -2.863 -3.002 12.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 1.502 -4.815 13.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.508 -1.757 13.678 1.00 0.00 H new ATOM 0 HH2 TRP A 21 0.669 -2.657 14.447 1.00 0.00 H new TER 329 TRP A 21