USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 276 hydrogens (11 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 NoAdj-H: A 18 ACAHN62 : A 18 ACA N6 : A 17 LYS C :(H bumps) USER MOD NoAdj-H: A 18 ACAHN61 : A 18 ACA N6 : A 17 LYS C :(H bumps) USER MOD Set 1.1: A 32 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 35 ASN : amide:sc= -1.36 K(o=-1.4,f=-3.4!) USER MOD Single : A 1 GLY N :NH3+ -172:sc= -0.122 (180deg=-0.209) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= -0.129 (180deg=-0.683) USER MOD Single : A 17 LYS NZ :NH3+ 177:sc= -1.49 (180deg=-1.61) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0104 K(o=-0.01,f=-0.73) USER MOD Single : A 22 GLN : amide:sc= -0.0198 X(o=-0.02,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.023 -4.389 -2.238 1.00 23.41 N ATOM 2 CA GLY A 1 -28.425 -5.446 -3.036 1.00 74.43 C ATOM 3 C GLY A 1 -27.255 -4.912 -3.864 1.00 1.22 C ATOM 4 O GLY A 1 -26.477 -5.687 -4.418 1.00 1.51 O ATOM 0 H1 GLY A 1 -29.722 -4.799 -1.587 1.00 23.41 H new ATOM 0 H2 GLY A 1 -28.282 -3.906 -1.691 1.00 23.41 H new ATOM 0 H3 GLY A 1 -29.493 -3.705 -2.864 1.00 23.41 H new ATOM 0 HA2 GLY A 1 -28.078 -6.247 -2.383 1.00 74.43 H new ATOM 0 HA3 GLY A 1 -29.177 -5.877 -3.697 1.00 74.43 H new ATOM 8 N ILE A 2 -27.167 -3.592 -3.922 1.00 24.45 N ATOM 9 CA ILE A 2 -26.103 -2.945 -4.673 1.00 30.21 C ATOM 10 C ILE A 2 -24.954 -2.597 -3.724 1.00 72.22 C ATOM 11 O ILE A 2 -24.016 -3.376 -3.567 1.00 71.31 O ATOM 12 CB ILE A 2 -26.648 -1.743 -5.447 1.00 44.12 C ATOM 13 CG1 ILE A 2 -27.597 -2.192 -6.560 1.00 72.34 C ATOM 14 CG2 ILE A 2 -25.509 -0.873 -5.981 1.00 0.30 C ATOM 15 CD1 ILE A 2 -28.247 -0.988 -7.245 1.00 14.25 C ATOM 0 H ILE A 2 -27.814 -2.952 -3.462 1.00 24.45 H new ATOM 0 HA ILE A 2 -25.701 -3.623 -5.426 1.00 30.21 H new ATOM 0 HB ILE A 2 -27.228 -1.128 -4.759 1.00 44.12 H new ATOM 0 HG12 ILE A 2 -27.048 -2.781 -7.295 1.00 72.34 H new ATOM 0 HG13 ILE A 2 -28.369 -2.840 -6.145 1.00 72.34 H new ATOM 0 HG21 ILE A 2 -25.924 -0.026 -6.527 1.00 0.30 H new ATOM 0 HG22 ILE A 2 -24.908 -0.509 -5.148 1.00 0.30 H new ATOM 0 HG23 ILE A 2 -24.882 -1.464 -6.649 1.00 0.30 H new ATOM 0 HD11 ILE A 2 -28.917 -1.335 -8.032 1.00 14.25 H new ATOM 0 HD12 ILE A 2 -28.815 -0.415 -6.512 1.00 14.25 H new ATOM 0 HD13 ILE A 2 -27.473 -0.355 -7.680 1.00 14.25 H new ATOM 27 N GLY A 3 -25.066 -1.424 -3.117 1.00 4.23 N ATOM 28 CA GLY A 3 -24.048 -0.963 -2.188 1.00 3.11 C ATOM 29 C GLY A 3 -22.705 -0.773 -2.896 1.00 41.21 C ATOM 30 O GLY A 3 -21.777 -1.555 -2.694 1.00 62.24 O ATOM 0 H GLY A 3 -25.845 -0.780 -3.250 1.00 4.23 H new ATOM 0 HA2 GLY A 3 -24.362 -0.022 -1.737 1.00 3.11 H new ATOM 0 HA3 GLY A 3 -23.937 -1.683 -1.378 1.00 3.11 H new ATOM 34 N ALA A 4 -22.644 0.269 -3.712 1.00 51.22 N ATOM 35 CA ALA A 4 -21.431 0.571 -4.451 1.00 1.03 C ATOM 36 C ALA A 4 -20.375 1.118 -3.488 1.00 0.31 C ATOM 37 O ALA A 4 -19.180 1.069 -3.778 1.00 35.32 O ATOM 38 CB ALA A 4 -21.752 1.550 -5.582 1.00 32.23 C ATOM 0 H ALA A 4 -23.416 0.915 -3.877 1.00 51.22 H new ATOM 0 HA ALA A 4 -21.025 -0.332 -4.907 1.00 1.03 H new ATOM 0 HB1 ALA A 4 -20.841 1.777 -6.137 1.00 32.23 H new ATOM 0 HB2 ALA A 4 -22.484 1.102 -6.254 1.00 32.23 H new ATOM 0 HB3 ALA A 4 -22.160 2.470 -5.162 1.00 32.23 H new ATOM 44 N PHE A 5 -20.853 1.626 -2.362 1.00 54.20 N ATOM 45 CA PHE A 5 -19.966 2.181 -1.354 1.00 10.24 C ATOM 46 C PHE A 5 -19.045 1.102 -0.781 1.00 62.03 C ATOM 47 O PHE A 5 -18.006 1.413 -0.199 1.00 72.35 O ATOM 48 CB PHE A 5 -20.850 2.729 -0.232 1.00 12.03 C ATOM 49 CG PHE A 5 -21.621 3.996 -0.611 1.00 44.43 C ATOM 50 CD1 PHE A 5 -22.380 4.634 0.321 1.00 0.14 C ATOM 51 CD2 PHE A 5 -21.548 4.483 -1.879 1.00 43.45 C ATOM 52 CE1 PHE A 5 -23.095 5.809 -0.030 1.00 53.35 C ATOM 53 CE2 PHE A 5 -22.264 5.658 -2.230 1.00 71.44 C ATOM 54 CZ PHE A 5 -23.023 6.296 -1.297 1.00 15.23 C ATOM 0 H PHE A 5 -21.844 1.665 -2.125 1.00 54.20 H new ATOM 0 HA PHE A 5 -19.341 2.958 -1.795 1.00 10.24 H new ATOM 0 HB2 PHE A 5 -21.561 1.958 0.066 1.00 12.03 H new ATOM 0 HB3 PHE A 5 -20.227 2.941 0.637 1.00 12.03 H new ATOM 0 HD1 PHE A 5 -22.438 4.247 1.327 1.00 0.14 H new ATOM 0 HD2 PHE A 5 -20.946 3.976 -2.618 1.00 43.45 H new ATOM 0 HE1 PHE A 5 -23.696 6.316 0.710 1.00 53.35 H new ATOM 0 HE2 PHE A 5 -22.207 6.045 -3.237 1.00 71.44 H new ATOM 0 HZ PHE A 5 -23.568 7.189 -1.564 1.00 15.23 H new ATOM 64 N GLY A 6 -19.459 -0.143 -0.965 1.00 4.45 N ATOM 65 CA GLY A 6 -18.684 -1.269 -0.472 1.00 10.24 C ATOM 66 C GLY A 6 -17.348 -1.381 -1.211 1.00 72.15 C ATOM 67 O GLY A 6 -16.300 -1.533 -0.587 1.00 44.32 O ATOM 0 H GLY A 6 -20.321 -0.397 -1.448 1.00 4.45 H new ATOM 0 HA2 GLY A 6 -18.504 -1.151 0.597 1.00 10.24 H new ATOM 0 HA3 GLY A 6 -19.253 -2.190 -0.600 1.00 10.24 H new ATOM 71 N LEU A 7 -17.431 -1.301 -2.531 1.00 11.12 N ATOM 72 CA LEU A 7 -16.242 -1.391 -3.362 1.00 32.00 C ATOM 73 C LEU A 7 -15.354 -0.171 -3.108 1.00 34.31 C ATOM 74 O LEU A 7 -14.131 -0.257 -3.210 1.00 72.33 O ATOM 75 CB LEU A 7 -16.628 -1.576 -4.831 1.00 32.42 C ATOM 76 CG LEU A 7 -15.519 -2.080 -5.757 1.00 13.41 C ATOM 77 CD1 LEU A 7 -15.943 -3.365 -6.471 1.00 71.31 C ATOM 78 CD2 LEU A 7 -15.090 -0.991 -6.743 1.00 51.34 C ATOM 0 H LEU A 7 -18.303 -1.175 -3.045 1.00 11.12 H new ATOM 0 HA LEU A 7 -15.657 -2.272 -3.097 1.00 32.00 H new ATOM 0 HB2 LEU A 7 -17.462 -2.276 -4.882 1.00 32.42 H new ATOM 0 HB3 LEU A 7 -16.989 -0.622 -5.214 1.00 32.42 H new ATOM 0 HG LEU A 7 -14.649 -2.322 -5.147 1.00 13.41 H new ATOM 0 HD11 LEU A 7 -15.137 -3.702 -7.123 1.00 71.31 H new ATOM 0 HD12 LEU A 7 -16.159 -4.137 -5.733 1.00 71.31 H new ATOM 0 HD13 LEU A 7 -16.835 -3.173 -7.067 1.00 71.31 H new ATOM 0 HD21 LEU A 7 -14.301 -1.376 -7.389 1.00 51.34 H new ATOM 0 HD22 LEU A 7 -15.944 -0.694 -7.351 1.00 51.34 H new ATOM 0 HD23 LEU A 7 -14.719 -0.127 -6.192 1.00 51.34 H new ATOM 90 N LEU A 8 -16.004 0.937 -2.782 1.00 53.51 N ATOM 91 CA LEU A 8 -15.289 2.172 -2.514 1.00 65.53 C ATOM 92 C LEU A 8 -14.277 1.937 -1.389 1.00 54.05 C ATOM 93 O LEU A 8 -13.143 2.407 -1.462 1.00 21.11 O ATOM 94 CB LEU A 8 -16.272 3.310 -2.228 1.00 11.30 C ATOM 95 CG LEU A 8 -15.684 4.722 -2.234 1.00 70.31 C ATOM 96 CD1 LEU A 8 -15.136 5.082 -3.616 1.00 21.45 C ATOM 97 CD2 LEU A 8 -16.709 5.745 -1.740 1.00 51.34 C ATOM 0 H LEU A 8 -17.018 1.004 -2.698 1.00 53.51 H new ATOM 0 HA LEU A 8 -14.724 2.483 -3.393 1.00 65.53 H new ATOM 0 HB2 LEU A 8 -17.071 3.268 -2.968 1.00 11.30 H new ATOM 0 HB3 LEU A 8 -16.729 3.132 -1.255 1.00 11.30 H new ATOM 0 HG LEU A 8 -14.845 4.745 -1.539 1.00 70.31 H new ATOM 0 HD11 LEU A 8 -14.724 6.091 -3.593 1.00 21.45 H new ATOM 0 HD12 LEU A 8 -14.352 4.376 -3.892 1.00 21.45 H new ATOM 0 HD13 LEU A 8 -15.941 5.036 -4.350 1.00 21.45 H new ATOM 0 HD21 LEU A 8 -16.265 6.741 -1.754 1.00 51.34 H new ATOM 0 HD22 LEU A 8 -17.583 5.728 -2.391 1.00 51.34 H new ATOM 0 HD23 LEU A 8 -17.010 5.496 -0.722 1.00 51.34 H new ATOM 109 N GLY A 9 -14.726 1.211 -0.377 1.00 41.41 N ATOM 110 CA GLY A 9 -13.875 0.907 0.761 1.00 0.54 C ATOM 111 C GLY A 9 -12.754 -0.057 0.366 1.00 34.24 C ATOM 112 O GLY A 9 -11.648 0.020 0.899 1.00 71.10 O ATOM 0 H GLY A 9 -15.668 0.824 -0.321 1.00 41.41 H new ATOM 0 HA2 GLY A 9 -13.445 1.828 1.155 1.00 0.54 H new ATOM 0 HA3 GLY A 9 -14.473 0.468 1.559 1.00 0.54 H new ATOM 116 N PHE A 10 -13.077 -0.940 -0.566 1.00 14.01 N ATOM 117 CA PHE A 10 -12.112 -1.917 -1.040 1.00 25.43 C ATOM 118 C PHE A 10 -11.022 -1.247 -1.881 1.00 53.51 C ATOM 119 O PHE A 10 -9.878 -1.697 -1.892 1.00 30.13 O ATOM 120 CB PHE A 10 -12.875 -2.914 -1.914 1.00 12.33 C ATOM 121 CG PHE A 10 -12.052 -3.485 -3.071 1.00 44.21 C ATOM 122 CD1 PHE A 10 -11.248 -4.563 -2.865 1.00 54.41 C ATOM 123 CD2 PHE A 10 -12.123 -2.915 -4.303 1.00 60.10 C ATOM 124 CE1 PHE A 10 -10.484 -5.094 -3.938 1.00 35.41 C ATOM 125 CE2 PHE A 10 -11.360 -3.445 -5.376 1.00 11.12 C ATOM 126 CZ PHE A 10 -10.556 -4.523 -5.171 1.00 2.32 C ATOM 0 H PHE A 10 -13.995 -1.000 -1.007 1.00 14.01 H new ATOM 0 HA PHE A 10 -11.631 -2.406 -0.193 1.00 25.43 H new ATOM 0 HB2 PHE A 10 -13.224 -3.736 -1.289 1.00 12.33 H new ATOM 0 HB3 PHE A 10 -13.760 -2.423 -2.319 1.00 12.33 H new ATOM 0 HD1 PHE A 10 -11.191 -5.015 -1.886 1.00 54.41 H new ATOM 0 HD2 PHE A 10 -12.760 -2.058 -4.465 1.00 60.10 H new ATOM 0 HE1 PHE A 10 -9.846 -5.950 -3.775 1.00 35.41 H new ATOM 0 HE2 PHE A 10 -11.418 -2.993 -6.355 1.00 11.12 H new ATOM 0 HZ PHE A 10 -9.975 -4.926 -5.987 1.00 2.32 H new ATOM 136 N LEU A 11 -11.419 -0.185 -2.567 1.00 23.35 N ATOM 137 CA LEU A 11 -10.490 0.550 -3.410 1.00 40.04 C ATOM 138 C LEU A 11 -9.509 1.323 -2.527 1.00 62.11 C ATOM 139 O LEU A 11 -8.315 1.376 -2.819 1.00 44.21 O ATOM 140 CB LEU A 11 -11.252 1.433 -4.401 1.00 40.32 C ATOM 141 CG LEU A 11 -10.396 2.184 -5.423 1.00 51.32 C ATOM 142 CD1 LEU A 11 -10.313 1.411 -6.741 1.00 22.04 C ATOM 143 CD2 LEU A 11 -10.912 3.610 -5.627 1.00 0.33 C ATOM 0 H LEU A 11 -12.370 0.184 -2.557 1.00 23.35 H new ATOM 0 HA LEU A 11 -9.900 -0.137 -4.017 1.00 40.04 H new ATOM 0 HB2 LEU A 11 -11.964 0.809 -4.941 1.00 40.32 H new ATOM 0 HB3 LEU A 11 -11.832 2.162 -3.836 1.00 40.32 H new ATOM 0 HG LEU A 11 -9.382 2.261 -5.030 1.00 51.32 H new ATOM 0 HD11 LEU A 11 -9.699 1.966 -7.450 1.00 22.04 H new ATOM 0 HD12 LEU A 11 -9.866 0.433 -6.562 1.00 22.04 H new ATOM 0 HD13 LEU A 11 -11.315 1.282 -7.151 1.00 22.04 H new ATOM 0 HD21 LEU A 11 -10.286 4.122 -6.358 1.00 0.33 H new ATOM 0 HD22 LEU A 11 -11.940 3.577 -5.989 1.00 0.33 H new ATOM 0 HD23 LEU A 11 -10.878 4.148 -4.680 1.00 0.33 H new ATOM 155 N ALA A 12 -10.049 1.903 -1.464 1.00 22.35 N ATOM 156 CA ALA A 12 -9.234 2.670 -0.537 1.00 60.23 C ATOM 157 C ALA A 12 -8.429 1.712 0.342 1.00 50.10 C ATOM 158 O ALA A 12 -7.389 2.085 0.883 1.00 14.21 O ATOM 159 CB ALA A 12 -10.133 3.598 0.284 1.00 14.45 C ATOM 0 H ALA A 12 -11.039 1.857 -1.225 1.00 22.35 H new ATOM 0 HA ALA A 12 -8.524 3.296 -1.077 1.00 60.23 H new ATOM 0 HB1 ALA A 12 -9.523 4.174 0.980 1.00 14.45 H new ATOM 0 HB2 ALA A 12 -10.661 4.278 -0.384 1.00 14.45 H new ATOM 0 HB3 ALA A 12 -10.856 3.004 0.842 1.00 14.45 H new ATOM 165 N ALA A 13 -8.941 0.494 0.458 1.00 20.04 N ATOM 166 CA ALA A 13 -8.281 -0.520 1.262 1.00 52.11 C ATOM 167 C ALA A 13 -6.873 -0.764 0.715 1.00 61.43 C ATOM 168 O ALA A 13 -5.991 -1.219 1.441 1.00 60.43 O ATOM 169 CB ALA A 13 -9.130 -1.794 1.274 1.00 73.24 C ATOM 0 H ALA A 13 -9.804 0.188 0.009 1.00 20.04 H new ATOM 0 HA ALA A 13 -8.180 -0.185 2.294 1.00 52.11 H new ATOM 0 HB1 ALA A 13 -8.635 -2.555 1.877 1.00 73.24 H new ATOM 0 HB2 ALA A 13 -10.110 -1.574 1.699 1.00 73.24 H new ATOM 0 HB3 ALA A 13 -9.251 -2.161 0.255 1.00 73.24 H new ATOM 175 N GLY A 14 -6.707 -0.451 -0.561 1.00 54.22 N ATOM 176 CA GLY A 14 -5.422 -0.630 -1.215 1.00 24.03 C ATOM 177 C GLY A 14 -4.332 0.186 -0.515 1.00 71.41 C ATOM 178 O GLY A 14 -3.161 -0.186 -0.537 1.00 14.14 O ATOM 0 H GLY A 14 -7.441 -0.074 -1.160 1.00 54.22 H new ATOM 0 HA2 GLY A 14 -5.151 -1.686 -1.209 1.00 24.03 H new ATOM 0 HA3 GLY A 14 -5.496 -0.325 -2.259 1.00 24.03 H new ATOM 182 N SER A 15 -4.759 1.286 0.091 1.00 41.42 N ATOM 183 CA SER A 15 -3.835 2.157 0.796 1.00 22.23 C ATOM 184 C SER A 15 -3.524 1.581 2.179 1.00 0.22 C ATOM 185 O SER A 15 -2.472 1.864 2.751 1.00 31.35 O ATOM 186 CB SER A 15 -4.404 3.572 0.926 1.00 24.23 C ATOM 187 OG SER A 15 -5.047 4.001 -0.270 1.00 11.42 O ATOM 0 H SER A 15 -5.732 1.593 0.108 1.00 41.42 H new ATOM 0 HA SER A 15 -2.912 2.216 0.219 1.00 22.23 H new ATOM 0 HB2 SER A 15 -5.116 3.602 1.751 1.00 24.23 H new ATOM 0 HB3 SER A 15 -3.600 4.265 1.174 1.00 24.23 H new ATOM 0 HG SER A 15 -5.398 4.908 -0.146 1.00 11.42 H new ATOM 193 N LYS A 16 -4.456 0.783 2.676 1.00 53.21 N ATOM 194 CA LYS A 16 -4.295 0.165 3.981 1.00 43.31 C ATOM 195 C LYS A 16 -3.349 -1.032 3.859 1.00 43.40 C ATOM 196 O LYS A 16 -2.310 -1.076 4.517 1.00 12.23 O ATOM 197 CB LYS A 16 -5.658 -0.188 4.580 1.00 42.22 C ATOM 198 CG LYS A 16 -6.474 1.075 4.866 1.00 12.53 C ATOM 199 CD LYS A 16 -6.303 1.520 6.320 1.00 61.11 C ATOM 200 CE LYS A 16 -6.788 0.437 7.286 1.00 15.35 C ATOM 201 NZ LYS A 16 -8.043 -0.173 6.792 1.00 13.12 N ATOM 0 H LYS A 16 -5.326 0.550 2.198 1.00 53.21 H new ATOM 0 HA LYS A 16 -3.838 0.865 4.680 1.00 43.31 H new ATOM 0 HB2 LYS A 16 -6.206 -0.832 3.892 1.00 42.22 H new ATOM 0 HB3 LYS A 16 -5.519 -0.752 5.502 1.00 42.22 H new ATOM 0 HG2 LYS A 16 -6.158 1.876 4.197 1.00 12.53 H new ATOM 0 HG3 LYS A 16 -7.528 0.886 4.661 1.00 12.53 H new ATOM 0 HD2 LYS A 16 -5.254 1.743 6.515 1.00 61.11 H new ATOM 0 HD3 LYS A 16 -6.861 2.441 6.490 1.00 61.11 H new ATOM 0 HE2 LYS A 16 -6.022 -0.331 7.396 1.00 15.35 H new ATOM 0 HE3 LYS A 16 -6.950 0.868 8.274 1.00 15.35 H new ATOM 0 HZ1 LYS A 16 -8.560 -0.597 7.589 1.00 13.12 H new ATOM 0 HZ2 LYS A 16 -8.633 0.559 6.347 1.00 13.12 H new ATOM 0 HZ3 LYS A 16 -7.819 -0.910 6.093 1.00 13.12 H new ATOM 214 N LYS A 17 -3.742 -1.974 3.014 1.00 22.41 N ATOM 215 CA LYS A 17 -2.941 -3.167 2.798 1.00 72.43 C ATOM 216 C LYS A 17 -1.469 -2.772 2.671 1.00 55.43 C ATOM 217 O LYS A 17 -0.746 -2.728 3.665 1.00 32.11 O ATOM 218 CB LYS A 17 -3.473 -3.959 1.601 1.00 61.31 C ATOM 219 CG LYS A 17 -3.959 -3.020 0.495 1.00 60.21 C ATOM 220 CD LYS A 17 -3.470 -3.489 -0.876 1.00 31.31 C ATOM 221 CE LYS A 17 -4.424 -4.526 -1.474 1.00 21.44 C ATOM 222 NZ LYS A 17 -5.701 -3.889 -1.863 1.00 74.33 N ATOM 0 H LYS A 17 -4.605 -1.935 2.471 1.00 22.41 H new ATOM 0 HA LYS A 17 -3.017 -3.838 3.654 1.00 72.43 H new ATOM 0 HB2 LYS A 17 -2.689 -4.609 1.213 1.00 61.31 H new ATOM 0 HB3 LYS A 17 -4.291 -4.604 1.922 1.00 61.31 H new ATOM 0 HG2 LYS A 17 -5.048 -2.978 0.502 1.00 60.21 H new ATOM 0 HG3 LYS A 17 -3.599 -2.009 0.687 1.00 60.21 H new ATOM 0 HD2 LYS A 17 -3.388 -2.635 -1.548 1.00 31.31 H new ATOM 0 HD3 LYS A 17 -2.473 -3.918 -0.783 1.00 31.31 H new ATOM 0 HE2 LYS A 17 -3.964 -4.994 -2.344 1.00 21.44 H new ATOM 0 HE3 LYS A 17 -4.611 -5.318 -0.749 1.00 21.44 H new ATOM 0 HZ1 LYS A 17 -6.318 -4.595 -2.313 1.00 74.33 H new ATOM 0 HZ2 LYS A 17 -6.171 -3.508 -1.017 1.00 74.33 H new ATOM 0 HZ3 LYS A 17 -5.513 -3.116 -2.533 1.00 74.33 H new HETATM 235 C1 ACA A 18 4.086 0.610 -1.777 1.00 4.04 C HETATM 236 O1 ACA A 18 4.452 0.629 -0.603 1.00 50.42 O HETATM 237 C2 ACA A 18 2.619 0.744 -1.639 1.00 51.52 C HETATM 238 C3 ACA A 18 2.045 -0.440 -0.858 1.00 62.34 C HETATM 239 C4 ACA A 18 0.619 -0.146 -0.385 1.00 20.43 C HETATM 240 C5 ACA A 18 0.421 -0.585 1.067 1.00 1.41 C HETATM 241 C6 ACA A 18 0.305 -2.107 1.167 1.00 52.30 C HETATM 242 N6 ACA A 18 -1.068 -2.497 1.438 1.00 32.12 N HETATM 0 H62 ACA A 18 0.642 -2.565 0.237 1.00 52.30 H new HETATM 0 H61 ACA A 18 0.957 -2.476 1.959 1.00 52.30 H new HETATM 0 H52 ACA A 18 1.259 -0.240 1.673 1.00 1.41 H new HETATM 0 H51 ACA A 18 -0.478 -0.121 1.472 1.00 1.41 H new HETATM 0 H42 ACA A 18 0.414 0.921 -0.477 1.00 20.43 H new HETATM 0 H41 ACA A 18 -0.094 -0.664 -1.026 1.00 20.43 H new HETATM 0 H32 ACA A 18 2.047 -1.330 -1.487 1.00 62.34 H new HETATM 0 H31 ACA A 18 2.680 -0.655 0.001 1.00 62.34 H new HETATM 0 H22 ACA A 18 2.379 1.676 -1.127 1.00 51.52 H new HETATM 0 H21 ACA A 18 2.158 0.795 -2.625 1.00 51.52 H new ATOM 254 N LYS A 19 4.418 -0.329 -2.651 1.00 4.23 N ATOM 255 CA LYS A 19 5.270 -1.442 -2.267 1.00 21.03 C ATOM 256 C LYS A 19 6.694 -0.932 -2.033 1.00 63.22 C ATOM 257 O LYS A 19 7.459 -1.540 -1.286 1.00 23.34 O ATOM 258 CB LYS A 19 5.182 -2.565 -3.300 1.00 14.45 C ATOM 259 CG LYS A 19 4.112 -3.587 -2.911 1.00 73.42 C ATOM 260 CD LYS A 19 4.341 -4.921 -3.624 1.00 71.24 C ATOM 261 CE LYS A 19 3.924 -4.837 -5.093 1.00 73.24 C ATOM 262 NZ LYS A 19 2.531 -5.310 -5.265 1.00 21.21 N ATOM 0 HA LYS A 19 4.928 -1.877 -1.328 1.00 21.03 H new ATOM 0 HB2 LYS A 19 4.950 -2.146 -4.279 1.00 14.45 H new ATOM 0 HB3 LYS A 19 6.149 -3.061 -3.386 1.00 14.45 H new ATOM 0 HG2 LYS A 19 4.126 -3.740 -1.832 1.00 73.42 H new ATOM 0 HG3 LYS A 19 3.125 -3.200 -3.165 1.00 73.42 H new ATOM 0 HD2 LYS A 19 5.393 -5.197 -3.556 1.00 71.24 H new ATOM 0 HD3 LYS A 19 3.773 -5.706 -3.125 1.00 71.24 H new ATOM 0 HE2 LYS A 19 4.011 -3.809 -5.444 1.00 73.24 H new ATOM 0 HE3 LYS A 19 4.597 -5.440 -5.703 1.00 73.24 H new ATOM 0 HZ1 LYS A 19 2.264 -5.246 -6.268 1.00 21.21 H new ATOM 0 HZ2 LYS A 19 2.459 -6.298 -4.950 1.00 21.21 H new ATOM 0 HZ3 LYS A 19 1.891 -4.718 -4.698 1.00 21.21 H new ATOM 275 N ASN A 20 7.006 0.179 -2.684 1.00 72.53 N ATOM 276 CA ASN A 20 8.323 0.778 -2.556 1.00 3.31 C ATOM 277 C ASN A 20 8.350 2.108 -3.312 1.00 44.41 C ATOM 278 O ASN A 20 7.351 2.507 -3.909 1.00 21.12 O ATOM 279 CB ASN A 20 9.400 -0.129 -3.155 1.00 23.50 C ATOM 280 CG ASN A 20 10.462 -0.482 -2.111 1.00 34.02 C ATOM 281 OD1 ASN A 20 11.333 0.306 -1.783 1.00 64.12 O ATOM 282 ND2 ASN A 20 10.341 -1.709 -1.610 1.00 34.40 N ATOM 0 H ASN A 20 6.368 0.680 -3.302 1.00 72.53 H new ATOM 0 HA ASN A 20 8.525 0.926 -1.495 1.00 3.31 H new ATOM 0 HB2 ASN A 20 8.942 -1.042 -3.536 1.00 23.50 H new ATOM 0 HB3 ASN A 20 9.870 0.369 -4.003 1.00 23.50 H new ATOM 0 HD21 ASN A 20 11.002 -2.040 -0.907 1.00 34.40 H new ATOM 0 HD22 ASN A 20 9.588 -2.318 -1.929 1.00 34.40 H new ATOM 289 N GLU A 21 9.503 2.758 -3.260 1.00 11.43 N ATOM 290 CA GLU A 21 9.673 4.034 -3.933 1.00 22.44 C ATOM 291 C GLU A 21 9.641 3.844 -5.451 1.00 5.33 C ATOM 292 O GLU A 21 9.086 4.670 -6.172 1.00 33.21 O ATOM 293 CB GLU A 21 10.971 4.717 -3.493 1.00 13.54 C ATOM 294 CG GLU A 21 10.930 5.066 -2.004 1.00 12.51 C ATOM 295 CD GLU A 21 11.768 6.312 -1.710 1.00 10.52 C ATOM 296 OE1 GLU A 21 11.884 7.198 -2.569 1.00 54.30 O ATOM 297 OE2 GLU A 21 12.309 6.340 -0.540 1.00 62.34 O ATOM 0 H GLU A 21 10.329 2.425 -2.762 1.00 11.43 H new ATOM 0 HA GLU A 21 8.844 4.684 -3.651 1.00 22.44 H new ATOM 0 HB2 GLU A 21 11.818 4.060 -3.693 1.00 13.54 H new ATOM 0 HB3 GLU A 21 11.126 5.623 -4.078 1.00 13.54 H new ATOM 0 HG2 GLU A 21 9.899 5.236 -1.695 1.00 12.51 H new ATOM 0 HG3 GLU A 21 11.304 4.226 -1.419 1.00 12.51 H new ATOM 305 N GLN A 22 10.245 2.749 -5.890 1.00 43.33 N ATOM 306 CA GLN A 22 10.292 2.439 -7.309 1.00 53.13 C ATOM 307 C GLN A 22 8.888 2.504 -7.913 1.00 40.32 C ATOM 308 O GLN A 22 8.688 3.107 -8.966 1.00 11.14 O ATOM 309 CB GLN A 22 10.929 1.069 -7.550 1.00 10.43 C ATOM 310 CG GLN A 22 10.929 0.719 -9.039 1.00 54.40 C ATOM 311 CD GLN A 22 11.766 -0.534 -9.308 1.00 41.24 C ATOM 312 OE1 GLN A 22 11.559 -1.587 -8.727 1.00 5.01 O ATOM 313 NE2 GLN A 22 12.719 -0.363 -10.219 1.00 33.32 N ATOM 0 H GLN A 22 10.706 2.066 -5.288 1.00 43.33 H new ATOM 0 HA GLN A 22 10.914 3.185 -7.803 1.00 53.13 H new ATOM 0 HB2 GLN A 22 11.952 1.068 -7.172 1.00 10.43 H new ATOM 0 HB3 GLN A 22 10.383 0.307 -6.994 1.00 10.43 H new ATOM 0 HG2 GLN A 22 9.906 0.557 -9.378 1.00 54.40 H new ATOM 0 HG3 GLN A 22 11.326 1.556 -9.613 1.00 54.40 H new ATOM 0 HE21 GLN A 22 12.839 0.545 -10.668 1.00 33.32 H new ATOM 0 HE22 GLN A 22 13.331 -1.140 -10.469 1.00 33.32 H new ATOM 322 N GLU A 23 7.950 1.874 -7.220 1.00 53.52 N ATOM 323 CA GLU A 23 6.570 1.851 -7.676 1.00 22.10 C ATOM 324 C GLU A 23 6.002 3.272 -7.715 1.00 45.11 C ATOM 325 O GLU A 23 5.153 3.582 -8.549 1.00 23.15 O ATOM 326 CB GLU A 23 5.716 0.942 -6.791 1.00 74.32 C ATOM 327 CG GLU A 23 5.558 -0.444 -7.419 1.00 10.53 C ATOM 328 CD GLU A 23 4.486 -0.433 -8.511 1.00 4.44 C ATOM 329 OE1 GLU A 23 4.556 -1.232 -9.457 1.00 72.32 O ATOM 330 OE2 GLU A 23 3.555 0.446 -8.352 1.00 44.34 O ATOM 0 H GLU A 23 8.119 1.376 -6.346 1.00 53.52 H new ATOM 0 HA GLU A 23 6.547 1.443 -8.687 1.00 22.10 H new ATOM 0 HB2 GLU A 23 6.177 0.849 -5.808 1.00 74.32 H new ATOM 0 HB3 GLU A 23 4.734 1.392 -6.642 1.00 74.32 H new ATOM 0 HG2 GLU A 23 6.510 -0.766 -7.842 1.00 10.53 H new ATOM 0 HG3 GLU A 23 5.290 -1.168 -6.649 1.00 10.53 H new ATOM 338 N LEU A 24 6.492 4.095 -6.800 1.00 24.44 N ATOM 339 CA LEU A 24 6.043 5.475 -6.719 1.00 21.11 C ATOM 340 C LEU A 24 6.627 6.267 -7.891 1.00 41.41 C ATOM 341 O LEU A 24 5.994 7.193 -8.396 1.00 73.14 O ATOM 342 CB LEU A 24 6.379 6.069 -5.349 1.00 12.50 C ATOM 343 CG LEU A 24 5.429 5.701 -4.208 1.00 45.14 C ATOM 344 CD1 LEU A 24 4.767 4.345 -4.460 1.00 51.12 C ATOM 345 CD2 LEU A 24 6.148 5.745 -2.859 1.00 24.23 C ATOM 0 H LEU A 24 7.195 3.833 -6.109 1.00 24.44 H new ATOM 0 HA LEU A 24 4.958 5.527 -6.807 1.00 21.11 H new ATOM 0 HB2 LEU A 24 7.385 5.752 -5.074 1.00 12.50 H new ATOM 0 HB3 LEU A 24 6.401 7.155 -5.441 1.00 12.50 H new ATOM 0 HG LEU A 24 4.634 6.446 -4.174 1.00 45.14 H new ATOM 0 HD11 LEU A 24 4.097 4.108 -3.634 1.00 51.12 H new ATOM 0 HD12 LEU A 24 4.198 4.385 -5.389 1.00 51.12 H new ATOM 0 HD13 LEU A 24 5.534 3.574 -4.538 1.00 51.12 H new ATOM 0 HD21 LEU A 24 5.449 5.479 -2.066 1.00 24.23 H new ATOM 0 HD22 LEU A 24 6.977 5.037 -2.865 1.00 24.23 H new ATOM 0 HD23 LEU A 24 6.531 6.750 -2.683 1.00 24.23 H new ATOM 357 N LEU A 25 7.827 5.873 -8.291 1.00 61.41 N ATOM 358 CA LEU A 25 8.503 6.534 -9.394 1.00 44.31 C ATOM 359 C LEU A 25 7.732 6.272 -10.689 1.00 73.40 C ATOM 360 O LEU A 25 7.736 7.102 -11.597 1.00 21.11 O ATOM 361 CB LEU A 25 9.971 6.108 -9.455 1.00 31.14 C ATOM 362 CG LEU A 25 10.965 7.017 -8.730 1.00 62.44 C ATOM 363 CD1 LEU A 25 10.885 6.818 -7.214 1.00 55.34 C ATOM 364 CD2 LEU A 25 12.385 6.812 -9.260 1.00 33.22 C ATOM 0 H LEU A 25 8.349 5.104 -7.871 1.00 61.41 H new ATOM 0 HA LEU A 25 8.515 7.613 -9.242 1.00 44.31 H new ATOM 0 HB2 LEU A 25 10.055 5.105 -9.037 1.00 31.14 H new ATOM 0 HB3 LEU A 25 10.266 6.043 -10.502 1.00 31.14 H new ATOM 0 HG LEU A 25 10.692 8.052 -8.935 1.00 62.44 H new ATOM 0 HD11 LEU A 25 11.602 7.476 -6.722 1.00 55.34 H new ATOM 0 HD12 LEU A 25 9.879 7.055 -6.869 1.00 55.34 H new ATOM 0 HD13 LEU A 25 11.118 5.781 -6.970 1.00 55.34 H new ATOM 0 HD21 LEU A 25 13.071 7.471 -8.727 1.00 33.22 H new ATOM 0 HD22 LEU A 25 12.685 5.775 -9.106 1.00 33.22 H new ATOM 0 HD23 LEU A 25 12.413 7.044 -10.325 1.00 33.22 H new ATOM 376 N GLU A 26 7.088 5.115 -10.733 1.00 32.13 N ATOM 377 CA GLU A 26 6.314 4.733 -11.901 1.00 35.41 C ATOM 378 C GLU A 26 5.019 5.545 -11.969 1.00 21.31 C ATOM 379 O GLU A 26 4.590 5.947 -13.050 1.00 65.21 O ATOM 380 CB GLU A 26 6.020 3.231 -11.899 1.00 24.31 C ATOM 381 CG GLU A 26 6.708 2.536 -13.075 1.00 43.11 C ATOM 382 CD GLU A 26 5.752 2.390 -14.261 1.00 42.40 C ATOM 383 OE1 GLU A 26 4.852 3.224 -14.438 1.00 32.02 O ATOM 384 OE2 GLU A 26 5.969 1.364 -15.013 1.00 23.23 O ATOM 0 H GLU A 26 7.087 4.429 -9.978 1.00 32.13 H new ATOM 0 HA GLU A 26 6.905 4.952 -12.790 1.00 35.41 H new ATOM 0 HB2 GLU A 26 6.361 2.791 -10.962 1.00 24.31 H new ATOM 0 HB3 GLU A 26 4.944 3.067 -11.954 1.00 24.31 H new ATOM 0 HG2 GLU A 26 7.585 3.109 -13.378 1.00 43.11 H new ATOM 0 HG3 GLU A 26 7.061 1.553 -12.765 1.00 43.11 H new ATOM 392 N LEU A 27 4.432 5.762 -10.801 1.00 3.34 N ATOM 393 CA LEU A 27 3.195 6.519 -10.713 1.00 14.22 C ATOM 394 C LEU A 27 3.456 7.965 -11.139 1.00 1.23 C ATOM 395 O LEU A 27 2.577 8.620 -11.696 1.00 55.05 O ATOM 396 CB LEU A 27 2.586 6.390 -9.316 1.00 53.21 C ATOM 397 CG LEU A 27 1.095 6.049 -9.264 1.00 14.32 C ATOM 398 CD1 LEU A 27 0.255 7.168 -9.883 1.00 70.45 C ATOM 399 CD2 LEU A 27 0.818 4.695 -9.920 1.00 13.33 C ATOM 0 H LEU A 27 4.791 5.426 -9.907 1.00 3.34 H new ATOM 0 HA LEU A 27 2.451 6.114 -11.398 1.00 14.22 H new ATOM 0 HB2 LEU A 27 3.134 5.621 -8.772 1.00 53.21 H new ATOM 0 HB3 LEU A 27 2.743 7.329 -8.785 1.00 53.21 H new ATOM 0 HG LEU A 27 0.800 5.966 -8.218 1.00 14.32 H new ATOM 0 HD11 LEU A 27 -0.801 6.901 -9.833 1.00 70.45 H new ATOM 0 HD12 LEU A 27 0.421 8.094 -9.333 1.00 70.45 H new ATOM 0 HD13 LEU A 27 0.545 7.307 -10.924 1.00 70.45 H new ATOM 0 HD21 LEU A 27 -0.249 4.478 -9.869 1.00 13.33 H new ATOM 0 HD22 LEU A 27 1.133 4.725 -10.963 1.00 13.33 H new ATOM 0 HD23 LEU A 27 1.372 3.917 -9.396 1.00 13.33 H new ATOM 411 N ASP A 28 4.669 8.421 -10.862 1.00 61.00 N ATOM 412 CA ASP A 28 5.056 9.778 -11.208 1.00 10.43 C ATOM 413 C ASP A 28 5.017 9.941 -12.730 1.00 5.31 C ATOM 414 O ASP A 28 4.507 10.938 -13.237 1.00 11.34 O ATOM 415 CB ASP A 28 6.479 10.082 -10.737 1.00 51.41 C ATOM 416 CG ASP A 28 7.271 11.031 -11.638 1.00 74.15 C ATOM 417 OD1 ASP A 28 8.373 10.702 -12.102 1.00 13.20 O ATOM 418 OD2 ASP A 28 6.703 12.168 -11.863 1.00 13.35 O ATOM 0 H ASP A 28 5.397 7.874 -10.402 1.00 61.00 H new ATOM 0 HA ASP A 28 4.361 10.462 -10.721 1.00 10.43 H new ATOM 0 HB2 ASP A 28 6.430 10.512 -9.737 1.00 51.41 H new ATOM 0 HB3 ASP A 28 7.026 9.143 -10.654 1.00 51.41 H new ATOM 424 N LYS A 29 5.563 8.946 -13.414 1.00 64.54 N ATOM 425 CA LYS A 29 5.597 8.967 -14.867 1.00 43.13 C ATOM 426 C LYS A 29 4.183 8.754 -15.408 1.00 51.12 C ATOM 427 O LYS A 29 3.844 9.249 -16.482 1.00 22.13 O ATOM 428 CB LYS A 29 6.617 7.955 -15.393 1.00 72.32 C ATOM 429 CG LYS A 29 8.022 8.276 -14.882 1.00 23.33 C ATOM 430 CD LYS A 29 9.004 8.440 -16.044 1.00 45.24 C ATOM 431 CE LYS A 29 8.948 7.233 -16.983 1.00 31.34 C ATOM 432 NZ LYS A 29 10.303 6.675 -17.190 1.00 42.12 N ATOM 0 H LYS A 29 5.985 8.120 -12.989 1.00 64.54 H new ATOM 0 HA LYS A 29 5.933 9.939 -15.227 1.00 43.13 H new ATOM 0 HB2 LYS A 29 6.333 6.951 -15.079 1.00 72.32 H new ATOM 0 HB3 LYS A 29 6.612 7.962 -16.483 1.00 72.32 H new ATOM 0 HG2 LYS A 29 7.997 9.191 -14.290 1.00 23.33 H new ATOM 0 HG3 LYS A 29 8.364 7.479 -14.222 1.00 23.33 H new ATOM 0 HD2 LYS A 29 8.768 9.348 -16.599 1.00 45.24 H new ATOM 0 HD3 LYS A 29 10.016 8.557 -15.656 1.00 45.24 H new ATOM 0 HE2 LYS A 29 8.294 6.469 -16.564 1.00 31.34 H new ATOM 0 HE3 LYS A 29 8.520 7.529 -17.941 1.00 31.34 H new ATOM 0 HZ1 LYS A 29 10.247 5.857 -17.829 1.00 42.12 H new ATOM 0 HZ2 LYS A 29 10.917 7.402 -17.610 1.00 42.12 H new ATOM 0 HZ3 LYS A 29 10.698 6.374 -16.276 1.00 42.12 H new ATOM 445 N TRP A 30 3.394 8.016 -14.641 1.00 32.21 N ATOM 446 CA TRP A 30 2.023 7.732 -15.031 1.00 5.35 C ATOM 447 C TRP A 30 1.253 9.053 -15.049 1.00 3.20 C ATOM 448 O TRP A 30 0.799 9.496 -16.103 1.00 22.32 O ATOM 449 CB TRP A 30 1.396 6.687 -14.106 1.00 3.31 C ATOM 450 CG TRP A 30 -0.060 6.355 -14.438 1.00 32.31 C ATOM 451 CD1 TRP A 30 -0.523 5.393 -15.249 1.00 35.34 C ATOM 452 CD2 TRP A 30 -1.232 7.028 -13.932 1.00 32.24 C ATOM 453 NE1 TRP A 30 -1.902 5.398 -15.302 1.00 53.50 N ATOM 454 CE2 TRP A 30 -2.347 6.423 -14.476 1.00 3.44 C ATOM 455 CE3 TRP A 30 -1.346 8.111 -13.044 1.00 71.44 C ATOM 456 CZ2 TRP A 30 -3.656 6.832 -14.193 1.00 4.23 C ATOM 457 CZ3 TRP A 30 -2.662 8.508 -12.771 1.00 22.25 C ATOM 458 CH2 TRP A 30 -3.794 7.910 -13.311 1.00 42.25 C ATOM 0 H TRP A 30 3.678 7.606 -13.751 1.00 32.21 H new ATOM 0 HA TRP A 30 1.988 7.296 -16.029 1.00 5.35 H new ATOM 0 HB2 TRP A 30 1.987 5.772 -14.155 1.00 3.31 H new ATOM 0 HB3 TRP A 30 1.451 7.047 -13.079 1.00 3.31 H new ATOM 0 HD1 TRP A 30 0.104 4.702 -15.792 1.00 35.34 H new ATOM 0 HE1 TRP A 30 -2.487 4.765 -15.847 1.00 53.50 H new ATOM 0 HE3 TRP A 30 -0.487 8.599 -12.607 1.00 71.44 H new ATOM 0 HZ2 TRP A 30 -4.513 6.342 -14.632 1.00 4.23 H new ATOM 0 HZ3 TRP A 30 -2.806 9.337 -12.094 1.00 22.25 H new ATOM 0 HH2 TRP A 30 -4.776 8.276 -13.051 1.00 42.25 H new ATOM 469 N ALA A 31 1.128 9.645 -13.870 1.00 13.14 N ATOM 470 CA ALA A 31 0.420 10.907 -13.738 1.00 44.53 C ATOM 471 C ALA A 31 1.019 11.927 -14.708 1.00 42.22 C ATOM 472 O ALA A 31 0.329 12.841 -15.157 1.00 62.11 O ATOM 473 CB ALA A 31 0.484 11.377 -12.284 1.00 62.51 C ATOM 0 H ALA A 31 1.505 9.274 -12.998 1.00 13.14 H new ATOM 0 HA ALA A 31 -0.632 10.786 -13.996 1.00 44.53 H new ATOM 0 HB1 ALA A 31 -0.047 12.324 -12.184 1.00 62.51 H new ATOM 0 HB2 ALA A 31 0.019 10.631 -11.640 1.00 62.51 H new ATOM 0 HB3 ALA A 31 1.525 11.512 -11.991 1.00 62.51 H new ATOM 479 N SER A 32 2.296 11.736 -15.003 1.00 60.42 N ATOM 480 CA SER A 32 2.996 12.628 -15.912 1.00 60.43 C ATOM 481 C SER A 32 2.211 12.765 -17.219 1.00 45.32 C ATOM 482 O SER A 32 2.237 13.817 -17.855 1.00 40.12 O ATOM 483 CB SER A 32 4.413 12.127 -16.193 1.00 31.35 C ATOM 484 OG SER A 32 5.292 13.188 -16.560 1.00 23.20 O ATOM 0 H SER A 32 2.865 10.976 -14.629 1.00 60.42 H new ATOM 0 HA SER A 32 3.074 13.607 -15.439 1.00 60.43 H new ATOM 0 HB2 SER A 32 4.802 11.624 -15.308 1.00 31.35 H new ATOM 0 HB3 SER A 32 4.384 11.387 -16.993 1.00 31.35 H new ATOM 0 HG SER A 32 6.187 12.827 -16.730 1.00 23.20 H new ATOM 490 N LEU A 33 1.533 11.685 -17.579 1.00 31.43 N ATOM 491 CA LEU A 33 0.743 11.671 -18.798 1.00 10.40 C ATOM 492 C LEU A 33 -0.208 12.869 -18.799 1.00 62.10 C ATOM 493 O LEU A 33 -0.385 13.525 -19.825 1.00 22.41 O ATOM 494 CB LEU A 33 0.035 10.324 -18.962 1.00 30.42 C ATOM 495 CG LEU A 33 -1.077 10.025 -17.955 1.00 50.44 C ATOM 496 CD1 LEU A 33 -2.432 10.510 -18.474 1.00 74.11 C ATOM 497 CD2 LEU A 33 -1.102 8.538 -17.592 1.00 62.42 C ATOM 0 H LEU A 33 1.515 10.814 -17.048 1.00 31.43 H new ATOM 0 HA LEU A 33 1.388 11.775 -19.671 1.00 10.40 H new ATOM 0 HB2 LEU A 33 -0.388 10.278 -19.965 1.00 30.42 H new ATOM 0 HB3 LEU A 33 0.782 9.533 -18.895 1.00 30.42 H new ATOM 0 HG LEU A 33 -0.866 10.578 -17.039 1.00 50.44 H new ATOM 0 HD11 LEU A 33 -3.205 10.285 -17.739 1.00 74.11 H new ATOM 0 HD12 LEU A 33 -2.393 11.586 -18.642 1.00 74.11 H new ATOM 0 HD13 LEU A 33 -2.665 10.005 -19.411 1.00 74.11 H new ATOM 0 HD21 LEU A 33 -1.901 8.352 -16.875 1.00 62.42 H new ATOM 0 HD22 LEU A 33 -1.276 7.947 -18.491 1.00 62.42 H new ATOM 0 HD23 LEU A 33 -0.146 8.255 -17.151 1.00 62.42 H new ATOM 509 N TRP A 34 -0.795 13.119 -17.637 1.00 34.34 N ATOM 510 CA TRP A 34 -1.723 14.227 -17.492 1.00 60.31 C ATOM 511 C TRP A 34 -0.961 15.523 -17.777 1.00 14.14 C ATOM 512 O TRP A 34 -1.391 16.333 -18.596 1.00 74.41 O ATOM 513 CB TRP A 34 -2.381 14.213 -16.110 1.00 10.21 C ATOM 514 CG TRP A 34 -3.406 13.093 -15.920 1.00 13.44 C ATOM 515 CD1 TRP A 34 -3.174 11.796 -15.678 1.00 13.51 C ATOM 516 CD2 TRP A 34 -4.842 13.224 -15.968 1.00 75.33 C ATOM 517 NE1 TRP A 34 -4.351 11.084 -15.567 1.00 62.43 N ATOM 518 CE2 TRP A 34 -5.398 11.980 -15.747 1.00 14.14 C ATOM 519 CE3 TRP A 34 -5.645 14.357 -16.189 1.00 51.12 C ATOM 520 CZ2 TRP A 34 -6.779 11.750 -15.728 1.00 25.25 C ATOM 521 CZ3 TRP A 34 -7.023 14.110 -16.166 1.00 63.55 C ATOM 522 CH2 TRP A 34 -7.598 12.864 -15.946 1.00 75.22 C ATOM 0 H TRP A 34 -0.646 12.573 -16.788 1.00 34.34 H new ATOM 0 HA TRP A 34 -2.542 14.140 -18.206 1.00 60.31 H new ATOM 0 HB2 TRP A 34 -1.605 14.114 -15.351 1.00 10.21 H new ATOM 0 HB3 TRP A 34 -2.871 15.172 -15.942 1.00 10.21 H new ATOM 0 HD1 TRP A 34 -2.190 11.362 -15.582 1.00 13.51 H new ATOM 0 HE1 TRP A 34 -4.437 10.084 -15.386 1.00 62.43 H new ATOM 0 HE3 TRP A 34 -5.232 15.340 -16.363 1.00 51.12 H new ATOM 0 HZ2 TRP A 34 -7.190 10.766 -15.555 1.00 25.25 H new ATOM 0 HZ3 TRP A 34 -7.686 14.947 -16.331 1.00 63.55 H new ATOM 0 HH2 TRP A 34 -8.673 12.756 -15.943 1.00 75.22 H new ATOM 533 N ASN A 35 0.158 15.679 -17.085 1.00 52.41 N ATOM 534 CA ASN A 35 0.984 16.862 -17.254 1.00 33.34 C ATOM 535 C ASN A 35 2.156 16.532 -18.181 1.00 22.44 C ATOM 536 O ASN A 35 2.720 17.423 -18.816 1.00 61.24 O ATOM 537 CB ASN A 35 1.557 17.331 -15.915 1.00 51.52 C ATOM 538 CG ASN A 35 2.248 16.179 -15.182 1.00 25.11 C ATOM 539 OD1 ASN A 35 3.369 15.802 -15.482 1.00 42.21 O ATOM 540 ND2 ASN A 35 1.519 15.642 -14.207 1.00 35.25 N ATOM 0 H ASN A 35 0.512 15.005 -16.406 1.00 52.41 H new ATOM 0 HA ASN A 35 0.360 17.651 -17.675 1.00 33.34 H new ATOM 0 HB2 ASN A 35 2.269 18.139 -16.083 1.00 51.52 H new ATOM 0 HB3 ASN A 35 0.757 17.734 -15.294 1.00 51.52 H new ATOM 0 HD21 ASN A 35 1.892 14.867 -13.659 1.00 35.25 H new ATOM 0 HD22 ASN A 35 0.587 16.006 -14.008 1.00 35.25 H new TER 547 ASN A 35