USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 239 hydrogens (30 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 1 ABA HB3 : A 1 ABA CB : A 5 CYS SG :(H bumps) USER MOD NoAdj-H: A 2 DBU H2 : A 2 DBU N : A 1 ABA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H2 : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 10 DBU H : A 10 DBU N : A 9 ALA C :(H bumps) USER MOD NoAdj-H: A 15 DHA H2 : A 15 DHA N : A 14 ALA C :(H bumps) USER MOD NoAdj-H: A 30 DBU H2 : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 30 DBU H : A 30 DBU N : A 29 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL HB1 : A 34 DAL CB : A 38 CYS SG :(H bumps) USER MOD NoAdj-H: A 34 DAL H2 : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD NoAdj-H: A 34 DAL H : A 34 DAL N : A 33 VAL C :(H bumps) USER MOD Single : A 27 THR OG1 : rot 67:sc= 1.25 USER MOD Single : A 36 LYS NZ :NH3+ -160:sc= -0.108 (180deg=-0.71) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 14.438 -11.917 -11.006 1.00 0.00 N HETATM 2 CA ABA A 1 14.833 -11.029 -9.876 1.00 0.00 C HETATM 3 C ABA A 1 14.879 -9.585 -10.364 1.00 0.00 C HETATM 4 O ABA A 1 14.191 -8.716 -9.827 1.00 0.00 O HETATM 5 CB ABA A 1 16.211 -11.444 -9.347 1.00 0.00 C HETATM 6 CG ABA A 1 16.525 -12.881 -9.771 1.00 0.00 C HETATM 0 HN2 ABA A 1 14.356 -12.923 -10.859 1.00 0.00 H new HETATM 0 HG3 ABA A 1 16.524 -12.948 -10.859 1.00 0.00 H new HETATM 0 HG2 ABA A 1 15.769 -13.553 -9.366 1.00 0.00 H new HETATM 0 HG1 ABA A 1 17.506 -13.167 -9.391 1.00 0.00 H new HETATM 0 HB2 ABA A 1 16.975 -10.768 -9.730 1.00 0.00 H new HETATM 0 HA ABA A 1 14.104 -11.117 -9.071 1.00 0.00 H new HETATM 0 H ABA A 1 14.249 -11.519 -11.926 1.00 0.00 H new HETATM 15 N DBU A 2 15.694 -9.337 -11.384 1.00 0.00 N HETATM 16 CA DBU A 2 15.823 -8.041 -11.924 1.00 0.00 C HETATM 17 CB DBU A 2 15.949 -7.667 -13.268 1.00 0.00 C HETATM 18 CG DBU A 2 15.970 -8.629 -14.430 1.00 0.00 C HETATM 19 C DBU A 2 15.813 -7.001 -10.830 1.00 0.00 C HETATM 20 O DBU A 2 16.525 -7.126 -9.833 1.00 0.00 O HETATM 0 HG3 DBU A 2 16.809 -9.316 -14.319 1.00 0.00 H new HETATM 0 HG2 DBU A 2 15.038 -9.195 -14.451 1.00 0.00 H new HETATM 0 HG1 DBU A 2 16.078 -8.073 -15.361 1.00 0.00 H new HETATM 0 HB DBU A 2 16.038 -6.604 -13.490 1.00 0.00 H new HETATM 0 H DBU A 2 15.685 -10.148 -12.002 1.00 0.00 H new ATOM 26 N PRO A 3 15.024 -5.973 -10.986 1.00 0.00 N ATOM 27 CA PRO A 3 14.915 -4.876 -9.991 1.00 0.00 C ATOM 28 C PRO A 3 14.406 -5.373 -8.641 1.00 0.00 C ATOM 29 O PRO A 3 14.740 -4.814 -7.597 1.00 0.00 O ATOM 30 CB PRO A 3 13.916 -3.913 -10.638 1.00 0.00 C ATOM 31 CG PRO A 3 13.166 -4.708 -11.629 1.00 0.00 C ATOM 32 CD PRO A 3 14.141 -5.740 -12.131 1.00 0.00 C ATOM 0 HA PRO A 3 15.879 -4.416 -9.771 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.245 -3.487 -9.892 1.00 0.00 H new ATOM 0 HB3 PRO A 3 14.431 -3.080 -11.116 1.00 0.00 H new ATOM 0 HG2 PRO A 3 12.293 -5.179 -11.176 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.803 -4.081 -12.443 1.00 0.00 H new ATOM 0 HD2 PRO A 3 13.633 -6.655 -12.437 1.00 0.00 H new ATOM 0 HD3 PRO A 3 14.696 -5.378 -12.997 1.00 0.00 H new ATOM 40 N VAL A 4 13.599 -6.429 -8.670 1.00 0.00 N ATOM 41 CA VAL A 4 13.055 -6.993 -7.442 1.00 0.00 C ATOM 42 C VAL A 4 14.176 -7.544 -6.566 1.00 0.00 C ATOM 43 O VAL A 4 14.207 -7.309 -5.358 1.00 0.00 O ATOM 44 CB VAL A 4 12.068 -8.113 -7.773 1.00 0.00 C ATOM 45 CG1 VAL A 4 11.659 -8.832 -6.486 1.00 0.00 C ATOM 46 CG2 VAL A 4 10.825 -7.515 -8.439 1.00 0.00 C ATOM 0 H VAL A 4 13.310 -6.907 -9.523 1.00 0.00 H new ATOM 0 HA VAL A 4 12.537 -6.202 -6.899 1.00 0.00 H new ATOM 0 HB VAL A 4 12.540 -8.824 -8.451 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.955 -9.630 -6.723 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.543 -9.257 -6.010 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.187 -8.122 -5.807 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.120 -8.312 -8.676 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.354 -6.804 -7.760 1.00 0.00 H new ATOM 0 HG23 VAL A 4 11.115 -7.002 -9.356 1.00 0.00 H new ATOM 56 N CYS A 5 15.095 -8.277 -7.187 1.00 0.00 N ATOM 57 CA CYS A 5 16.216 -8.858 -6.456 1.00 0.00 C ATOM 58 C CYS A 5 17.111 -7.761 -5.887 1.00 0.00 C ATOM 59 O CYS A 5 17.562 -7.845 -4.745 1.00 0.00 O ATOM 60 CB CYS A 5 17.034 -9.757 -7.384 1.00 0.00 C ATOM 61 SG CYS A 5 16.216 -11.364 -7.539 1.00 0.00 S ATOM 0 H CYS A 5 15.087 -8.482 -8.186 1.00 0.00 H new ATOM 0 HA CYS A 5 15.820 -9.451 -5.632 1.00 0.00 H new ATOM 0 HB2 CYS A 5 17.134 -9.291 -8.364 1.00 0.00 H new ATOM 0 HB3 CYS A 5 18.041 -9.886 -6.988 1.00 0.00 H new ATOM 66 N ALA A 6 17.364 -6.733 -6.691 1.00 0.00 N ATOM 67 CA ALA A 6 18.209 -5.627 -6.254 1.00 0.00 C ATOM 68 C ALA A 6 17.560 -4.885 -5.090 1.00 0.00 C ATOM 69 O ALA A 6 18.236 -4.485 -4.143 1.00 0.00 O ATOM 70 CB ALA A 6 18.442 -4.657 -7.414 1.00 0.00 C ATOM 0 H ALA A 6 17.000 -6.643 -7.640 1.00 0.00 H new ATOM 0 HA ALA A 6 19.165 -6.033 -5.924 1.00 0.00 H new ATOM 0 HB1 ALA A 6 19.074 -3.834 -7.079 1.00 0.00 H new ATOM 0 HB2 ALA A 6 18.933 -5.181 -8.234 1.00 0.00 H new ATOM 0 HB3 ALA A 6 17.485 -4.263 -7.757 1.00 0.00 H new ATOM 76 N VAL A 7 16.245 -4.704 -5.169 1.00 0.00 N ATOM 77 CA VAL A 7 15.514 -4.012 -4.120 1.00 0.00 C ATOM 78 C VAL A 7 15.584 -4.793 -2.811 1.00 0.00 C ATOM 79 O VAL A 7 15.822 -4.222 -1.748 1.00 0.00 O ATOM 80 CB VAL A 7 14.057 -3.841 -4.541 1.00 0.00 C ATOM 81 CG1 VAL A 7 13.241 -3.345 -3.352 1.00 0.00 C ATOM 82 CG2 VAL A 7 13.973 -2.820 -5.678 1.00 0.00 C ATOM 0 H VAL A 7 15.668 -5.026 -5.946 1.00 0.00 H new ATOM 0 HA VAL A 7 15.968 -3.033 -3.964 1.00 0.00 H new ATOM 0 HB VAL A 7 13.661 -4.798 -4.881 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.200 -3.222 -3.651 1.00 0.00 H new ATOM 0 HG12 VAL A 7 13.302 -4.070 -2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.637 -2.387 -3.013 1.00 0.00 H new ATOM 0 HG21 VAL A 7 12.933 -2.697 -5.980 1.00 0.00 H new ATOM 0 HG22 VAL A 7 14.368 -1.863 -5.337 1.00 0.00 H new ATOM 0 HG23 VAL A 7 14.558 -3.172 -6.527 1.00 0.00 H new ATOM 92 N ALA A 8 15.374 -6.104 -2.899 1.00 0.00 N ATOM 93 CA ALA A 8 15.416 -6.955 -1.716 1.00 0.00 C ATOM 94 C ALA A 8 16.814 -6.963 -1.111 1.00 0.00 C ATOM 95 O ALA A 8 16.973 -6.981 0.110 1.00 0.00 O ATOM 96 CB ALA A 8 15.009 -8.383 -2.086 1.00 0.00 C ATOM 0 H ALA A 8 15.175 -6.596 -3.770 1.00 0.00 H new ATOM 0 HA ALA A 8 14.717 -6.557 -0.980 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.043 -9.013 -1.197 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.997 -8.380 -2.490 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.697 -8.775 -2.835 1.00 0.00 H new ATOM 102 N ALA A 9 17.827 -6.949 -1.972 1.00 0.00 N ATOM 103 CA ALA A 9 19.210 -6.955 -1.511 1.00 0.00 C ATOM 104 C ALA A 9 19.517 -5.685 -0.723 1.00 0.00 C ATOM 105 O ALA A 9 20.245 -5.719 0.269 1.00 0.00 O ATOM 106 CB ALA A 9 20.159 -7.059 -2.706 1.00 0.00 C ATOM 0 H ALA A 9 17.717 -6.934 -2.986 1.00 0.00 H new ATOM 0 HA ALA A 9 19.352 -7.817 -0.859 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.190 -7.063 -2.353 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.959 -7.982 -3.251 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.005 -6.207 -3.368 1.00 0.00 H new HETATM 112 N DBU A 10 18.957 -4.567 -1.173 1.00 0.00 N HETATM 113 CA DBU A 10 19.172 -3.334 -0.525 1.00 0.00 C HETATM 114 CB DBU A 10 19.965 -2.256 -0.939 1.00 0.00 C HETATM 115 CG DBU A 10 20.770 -2.216 -2.215 1.00 0.00 C HETATM 116 C DBU A 10 18.405 -3.268 0.775 1.00 0.00 C HETATM 117 O DBU A 10 18.971 -3.021 1.840 1.00 0.00 O HETATM 0 HG3 DBU A 10 21.498 -3.027 -2.211 1.00 0.00 H new HETATM 0 HG2 DBU A 10 20.103 -2.331 -3.070 1.00 0.00 H new HETATM 0 HG1 DBU A 10 21.291 -1.261 -2.287 1.00 0.00 H new HETATM 0 HB DBU A 10 20.004 -1.380 -0.291 1.00 0.00 H new ATOM 123 N ALA A 11 17.098 -3.491 0.690 1.00 0.00 N ATOM 124 CA ALA A 11 16.249 -3.455 1.876 1.00 0.00 C ATOM 125 C ALA A 11 16.648 -4.556 2.853 1.00 0.00 C ATOM 126 O ALA A 11 16.661 -4.348 4.067 1.00 0.00 O ATOM 127 CB ALA A 11 14.783 -3.632 1.476 1.00 0.00 C ATOM 0 H ALA A 11 16.606 -3.697 -0.180 1.00 0.00 H new ATOM 0 HA ALA A 11 16.378 -2.488 2.362 1.00 0.00 H new ATOM 0 HB1 ALA A 11 14.157 -3.604 2.368 1.00 0.00 H new ATOM 0 HB2 ALA A 11 14.490 -2.828 0.801 1.00 0.00 H new ATOM 0 HB3 ALA A 11 14.656 -4.591 0.974 1.00 0.00 H new ATOM 133 N ALA A 12 16.975 -5.727 2.317 1.00 0.00 N ATOM 134 CA ALA A 12 17.376 -6.854 3.151 1.00 0.00 C ATOM 135 C ALA A 12 18.681 -6.544 3.876 1.00 0.00 C ATOM 136 O ALA A 12 18.864 -6.916 5.035 1.00 0.00 O ATOM 137 CB ALA A 12 17.552 -8.106 2.290 1.00 0.00 C ATOM 0 H ALA A 12 16.971 -5.920 1.315 1.00 0.00 H new ATOM 0 HA ALA A 12 16.595 -7.031 3.891 1.00 0.00 H new ATOM 0 HB1 ALA A 12 17.852 -8.943 2.921 1.00 0.00 H new ATOM 0 HB2 ALA A 12 16.610 -8.343 1.796 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.320 -7.926 1.538 1.00 0.00 H new ATOM 143 N ALA A 13 19.586 -5.858 3.185 1.00 0.00 N ATOM 144 CA ALA A 13 20.874 -5.503 3.769 1.00 0.00 C ATOM 145 C ALA A 13 20.685 -4.556 4.951 1.00 0.00 C ATOM 146 O ALA A 13 21.393 -4.650 5.953 1.00 0.00 O ATOM 147 CB ALA A 13 21.759 -4.835 2.716 1.00 0.00 C ATOM 0 H ALA A 13 19.452 -5.539 2.226 1.00 0.00 H new ATOM 0 HA ALA A 13 21.354 -6.416 4.122 1.00 0.00 H new ATOM 0 HB1 ALA A 13 22.719 -4.573 3.161 1.00 0.00 H new ATOM 0 HB2 ALA A 13 21.919 -5.523 1.886 1.00 0.00 H new ATOM 0 HB3 ALA A 13 21.270 -3.932 2.350 1.00 0.00 H new ATOM 153 N ALA A 14 19.726 -3.645 4.826 1.00 0.00 N ATOM 154 CA ALA A 14 19.456 -2.686 5.891 1.00 0.00 C ATOM 155 C ALA A 14 18.987 -3.406 7.151 1.00 0.00 C ATOM 156 O ALA A 14 19.324 -3.006 8.262 1.00 0.00 O ATOM 157 CB ALA A 14 18.393 -1.681 5.443 1.00 0.00 C ATOM 0 H ALA A 14 19.127 -3.550 4.006 1.00 0.00 H new ATOM 0 HA ALA A 14 20.380 -2.152 6.114 1.00 0.00 H new ATOM 0 HB1 ALA A 14 18.201 -0.971 6.248 1.00 0.00 H new ATOM 0 HB2 ALA A 14 18.747 -1.145 4.563 1.00 0.00 H new ATOM 0 HB3 ALA A 14 17.472 -2.210 5.199 1.00 0.00 H new HETATM 162 N DHA A 15 18.206 -4.469 6.970 1.00 0.00 N HETATM 163 CA DHA A 15 17.716 -5.210 8.067 1.00 0.00 C HETATM 164 CB DHA A 15 16.590 -6.039 8.133 1.00 0.00 C HETATM 165 C DHA A 15 18.604 -5.005 9.274 1.00 0.00 C HETATM 166 O DHA A 15 18.185 -4.478 10.305 1.00 0.00 O HETATM 0 HB2 DHA A 15 16.342 -6.548 9.064 1.00 0.00 H new HETATM 0 HB1 DHA A 15 15.961 -6.176 7.253 1.00 0.00 H new HETATM 0 H DHA A 15 17.718 -4.500 6.075 1.00 0.00 H new ATOM 170 N ALA A 16 19.858 -5.423 9.134 1.00 0.00 N ATOM 171 CA ALA A 16 20.828 -5.280 10.214 1.00 0.00 C ATOM 172 C ALA A 16 21.582 -3.952 10.109 1.00 0.00 C ATOM 173 O ALA A 16 21.717 -3.226 11.094 1.00 0.00 O ATOM 174 CB ALA A 16 21.827 -6.437 10.171 1.00 0.00 C ATOM 0 H ALA A 16 20.225 -5.861 8.289 1.00 0.00 H new ATOM 0 HA ALA A 16 20.285 -5.295 11.159 1.00 0.00 H new ATOM 0 HB1 ALA A 16 22.549 -6.325 10.980 1.00 0.00 H new ATOM 0 HB2 ALA A 16 21.295 -7.381 10.288 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.350 -6.431 9.215 1.00 0.00 H new ATOM 180 N ALA A 17 22.090 -3.653 8.914 1.00 0.00 N ATOM 181 CA ALA A 17 22.850 -2.422 8.696 1.00 0.00 C ATOM 182 C ALA A 17 21.993 -1.180 8.934 1.00 0.00 C ATOM 183 O ALA A 17 22.424 -0.239 9.599 1.00 0.00 O ATOM 184 CB ALA A 17 23.393 -2.396 7.265 1.00 0.00 C ATOM 0 H ALA A 17 21.990 -4.242 8.087 1.00 0.00 H new ATOM 0 HA ALA A 17 23.673 -2.409 9.410 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.958 -1.478 7.107 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.045 -3.255 7.108 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.563 -2.437 6.560 1.00 0.00 H new ATOM 190 N CYS A 18 20.784 -1.180 8.385 1.00 0.00 N ATOM 191 CA CYS A 18 19.884 -0.044 8.542 1.00 0.00 C ATOM 192 C CYS A 18 19.566 0.182 10.017 1.00 0.00 C ATOM 193 O CYS A 18 19.489 1.320 10.478 1.00 0.00 O ATOM 194 CB CYS A 18 18.584 -0.299 7.774 1.00 0.00 C ATOM 195 SG CYS A 18 18.858 -0.023 6.006 1.00 0.00 S ATOM 0 H CYS A 18 20.406 -1.948 7.831 1.00 0.00 H new ATOM 0 HA CYS A 18 20.374 0.844 8.144 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.244 -1.320 7.944 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.799 0.363 8.138 1.00 0.00 H new ATOM 200 N GLY A 19 19.384 -0.912 10.752 1.00 0.00 N ATOM 201 CA GLY A 19 19.077 -0.820 12.174 1.00 0.00 C ATOM 202 C GLY A 19 20.340 -0.566 12.991 1.00 0.00 C ATOM 203 O GLY A 19 20.461 0.458 13.663 1.00 0.00 O ATOM 0 H GLY A 19 19.443 -1.864 10.390 1.00 0.00 H new ATOM 0 HA2 GLY A 19 18.362 -0.015 12.344 1.00 0.00 H new ATOM 0 HA3 GLY A 19 18.603 -1.743 12.508 1.00 0.00 H new ATOM 207 N TRP A 20 21.278 -1.506 12.930 1.00 0.00 N ATOM 208 CA TRP A 20 22.530 -1.374 13.670 1.00 0.00 C ATOM 209 C TRP A 20 23.301 -0.144 13.207 1.00 0.00 C ATOM 210 O TRP A 20 23.876 0.579 14.020 1.00 0.00 O ATOM 211 CB TRP A 20 23.395 -2.616 13.460 1.00 0.00 C ATOM 212 CG TRP A 20 22.792 -3.771 14.188 1.00 0.00 C ATOM 213 CD1 TRP A 20 22.049 -4.745 13.617 1.00 0.00 C ATOM 214 CD2 TRP A 20 22.867 -4.094 15.606 1.00 0.00 C ATOM 215 NE1 TRP A 20 21.665 -5.643 14.599 1.00 0.00 N ATOM 216 CE2 TRP A 20 22.142 -5.286 15.830 1.00 0.00 C ATOM 217 CE3 TRP A 20 23.482 -3.480 16.710 1.00 0.00 C ATOM 218 CZ2 TRP A 20 22.029 -5.850 17.089 1.00 0.00 C ATOM 219 CZ3 TRP A 20 23.369 -4.051 17.989 1.00 0.00 C ATOM 220 CH2 TRP A 20 22.640 -5.237 18.171 1.00 0.00 C ATOM 0 H TRP A 20 21.197 -2.362 12.380 1.00 0.00 H new ATOM 0 HA TRP A 20 22.290 -1.267 14.728 1.00 0.00 H new ATOM 0 HB2 TRP A 20 23.472 -2.843 12.397 1.00 0.00 H new ATOM 0 HB3 TRP A 20 24.407 -2.433 13.821 1.00 0.00 H new ATOM 0 HD1 TRP A 20 21.797 -4.812 12.569 1.00 0.00 H new ATOM 0 HE1 TRP A 20 21.095 -6.471 14.425 1.00 0.00 H new ATOM 0 HE3 TRP A 20 24.043 -2.567 16.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 21.468 -6.762 17.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 23.844 -3.576 18.835 1.00 0.00 H new ATOM 0 HH2 TRP A 20 22.555 -5.672 19.156 1.00 0.00 H new ATOM 231 N VAL A 21 23.307 0.078 11.896 1.00 0.00 N ATOM 232 CA VAL A 21 24.009 1.214 11.318 1.00 0.00 C ATOM 233 C VAL A 21 25.037 1.778 12.288 1.00 0.00 C ATOM 234 O VAL A 21 24.941 2.929 12.715 1.00 0.00 O ATOM 235 CB VAL A 21 23.010 2.301 10.938 1.00 0.00 C ATOM 236 CG1 VAL A 21 22.487 2.989 12.201 1.00 0.00 C ATOM 237 CG2 VAL A 21 23.702 3.322 10.043 1.00 0.00 C ATOM 0 H VAL A 21 22.833 -0.515 11.215 1.00 0.00 H new ATOM 0 HA VAL A 21 24.534 0.870 10.427 1.00 0.00 H new ATOM 0 HB VAL A 21 22.170 1.856 10.405 1.00 0.00 H new ATOM 0 HG11 VAL A 21 21.773 3.765 11.924 1.00 0.00 H new ATOM 0 HG12 VAL A 21 21.995 2.254 12.838 1.00 0.00 H new ATOM 0 HG13 VAL A 21 23.320 3.438 12.742 1.00 0.00 H new ATOM 0 HG21 VAL A 21 22.994 4.103 9.767 1.00 0.00 H new ATOM 0 HG22 VAL A 21 24.541 3.766 10.579 1.00 0.00 H new ATOM 0 HG23 VAL A 21 24.067 2.828 9.142 1.00 0.00 H new ATOM 247 N GLY A 22 26.029 0.963 12.626 1.00 0.00 N ATOM 248 CA GLY A 22 27.077 1.395 13.539 1.00 0.00 C ATOM 249 C GLY A 22 27.933 2.476 12.890 1.00 0.00 C ATOM 250 O GLY A 22 28.947 2.897 13.448 1.00 0.00 O ATOM 0 H GLY A 22 26.129 0.007 12.284 1.00 0.00 H new ATOM 0 HA2 GLY A 22 26.633 1.777 14.458 1.00 0.00 H new ATOM 0 HA3 GLY A 22 27.701 0.545 13.815 1.00 0.00 H new ATOM 254 N GLY A 23 27.520 2.919 11.705 1.00 0.00 N ATOM 255 CA GLY A 23 28.259 3.949 10.986 1.00 0.00 C ATOM 256 C GLY A 23 29.133 3.329 9.901 1.00 0.00 C ATOM 257 O GLY A 23 29.692 4.034 9.062 1.00 0.00 O ATOM 0 H GLY A 23 26.684 2.583 11.227 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.562 4.657 10.538 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.880 4.511 11.683 1.00 0.00 H new ATOM 261 N GLY A 24 29.243 2.004 9.924 1.00 0.00 N ATOM 262 CA GLY A 24 30.048 1.297 8.935 1.00 0.00 C ATOM 263 C GLY A 24 29.466 1.474 7.537 1.00 0.00 C ATOM 264 O GLY A 24 30.202 1.605 6.559 1.00 0.00 O ATOM 0 H GLY A 24 28.789 1.403 10.611 1.00 0.00 H new ATOM 0 HA2 GLY A 24 31.072 1.671 8.958 1.00 0.00 H new ATOM 0 HA3 GLY A 24 30.091 0.237 9.185 1.00 0.00 H new ATOM 268 N ILE A 25 28.140 1.476 7.451 1.00 0.00 N ATOM 269 CA ILE A 25 27.465 1.636 6.171 1.00 0.00 C ATOM 270 C ILE A 25 27.806 2.978 5.545 1.00 0.00 C ATOM 271 O ILE A 25 28.253 3.051 4.400 1.00 0.00 O ATOM 272 CB ILE A 25 25.955 1.555 6.385 1.00 0.00 C ATOM 273 CG1 ILE A 25 25.221 1.997 5.117 1.00 0.00 C ATOM 274 CG2 ILE A 25 25.547 2.470 7.541 1.00 0.00 C ATOM 275 CD1 ILE A 25 25.923 1.430 3.881 1.00 0.00 C ATOM 0 H ILE A 25 27.515 1.369 8.250 1.00 0.00 H new ATOM 0 HA ILE A 25 27.796 0.842 5.502 1.00 0.00 H new ATOM 0 HB ILE A 25 25.689 0.524 6.619 1.00 0.00 H new ATOM 0 HG12 ILE A 25 24.187 1.654 5.147 1.00 0.00 H new ATOM 0 HG13 ILE A 25 25.194 3.085 5.063 1.00 0.00 H new ATOM 0 HG21 ILE A 25 24.469 2.409 7.690 1.00 0.00 H new ATOM 0 HG22 ILE A 25 26.058 2.156 8.451 1.00 0.00 H new ATOM 0 HG23 ILE A 25 25.823 3.498 7.306 1.00 0.00 H new ATOM 0 HD11 ILE A 25 25.394 1.750 2.983 1.00 0.00 H new ATOM 0 HD12 ILE A 25 26.950 1.795 3.846 1.00 0.00 H new ATOM 0 HD13 ILE A 25 25.926 0.341 3.932 1.00 0.00 H new ATOM 287 N PHE A 26 27.594 4.032 6.309 1.00 0.00 N ATOM 288 CA PHE A 26 27.879 5.380 5.836 1.00 0.00 C ATOM 289 C PHE A 26 29.364 5.528 5.520 1.00 0.00 C ATOM 290 O PHE A 26 29.736 6.105 4.499 1.00 0.00 O ATOM 291 CB PHE A 26 27.470 6.408 6.891 1.00 0.00 C ATOM 292 CG PHE A 26 27.628 7.799 6.328 1.00 0.00 C ATOM 293 CD1 PHE A 26 26.706 8.282 5.392 1.00 0.00 C ATOM 294 CD2 PHE A 26 28.694 8.606 6.742 1.00 0.00 C ATOM 295 CE1 PHE A 26 26.850 9.573 4.868 1.00 0.00 C ATOM 296 CE2 PHE A 26 28.838 9.897 6.219 1.00 0.00 C ATOM 297 CZ PHE A 26 27.917 10.381 5.282 1.00 0.00 C ATOM 0 H PHE A 26 27.226 3.985 7.259 1.00 0.00 H new ATOM 0 HA PHE A 26 27.304 5.556 4.927 1.00 0.00 H new ATOM 0 HB2 PHE A 26 26.436 6.242 7.194 1.00 0.00 H new ATOM 0 HB3 PHE A 26 28.086 6.293 7.783 1.00 0.00 H new ATOM 0 HD1 PHE A 26 25.883 7.659 5.074 1.00 0.00 H new ATOM 0 HD2 PHE A 26 29.405 8.233 7.464 1.00 0.00 H new ATOM 0 HE1 PHE A 26 26.139 9.945 4.145 1.00 0.00 H new ATOM 0 HE2 PHE A 26 29.660 10.520 6.539 1.00 0.00 H new ATOM 0 HZ PHE A 26 28.029 11.377 4.879 1.00 0.00 H new ATOM 307 N THR A 27 30.209 5.008 6.405 1.00 0.00 N ATOM 308 CA THR A 27 31.652 5.093 6.210 1.00 0.00 C ATOM 309 C THR A 27 32.057 4.383 4.923 1.00 0.00 C ATOM 310 O THR A 27 32.828 4.919 4.127 1.00 0.00 O ATOM 311 CB THR A 27 32.377 4.455 7.397 1.00 0.00 C ATOM 312 OG1 THR A 27 32.072 5.179 8.581 1.00 0.00 O ATOM 313 CG2 THR A 27 33.887 4.485 7.152 1.00 0.00 C ATOM 0 H THR A 27 29.922 4.527 7.258 1.00 0.00 H new ATOM 0 HA THR A 27 31.931 6.144 6.137 1.00 0.00 H new ATOM 0 HB THR A 27 32.051 3.421 7.509 1.00 0.00 H new ATOM 0 HG1 THR A 27 31.124 5.063 8.800 1.00 0.00 H new ATOM 0 HG21 THR A 27 34.402 4.030 7.998 1.00 0.00 H new ATOM 0 HG22 THR A 27 34.119 3.928 6.244 1.00 0.00 H new ATOM 0 HG23 THR A 27 34.217 5.518 7.039 1.00 0.00 H new ATOM 321 N GLY A 28 31.528 3.183 4.717 1.00 0.00 N ATOM 322 CA GLY A 28 31.840 2.425 3.511 1.00 0.00 C ATOM 323 C GLY A 28 31.282 3.135 2.281 1.00 0.00 C ATOM 324 O GLY A 28 31.946 3.230 1.249 1.00 0.00 O ATOM 0 H GLY A 28 30.888 2.718 5.361 1.00 0.00 H new ATOM 0 HA2 GLY A 28 32.920 2.310 3.415 1.00 0.00 H new ATOM 0 HA3 GLY A 28 31.418 1.423 3.584 1.00 0.00 H new ATOM 328 N VAL A 29 30.058 3.637 2.409 1.00 0.00 N ATOM 329 CA VAL A 29 29.406 4.346 1.319 1.00 0.00 C ATOM 330 C VAL A 29 30.146 5.638 0.988 1.00 0.00 C ATOM 331 O VAL A 29 30.369 5.953 -0.180 1.00 0.00 O ATOM 332 CB VAL A 29 27.964 4.660 1.714 1.00 0.00 C ATOM 333 CG1 VAL A 29 27.393 5.717 0.774 1.00 0.00 C ATOM 334 CG2 VAL A 29 27.123 3.387 1.611 1.00 0.00 C ATOM 0 H VAL A 29 29.499 3.565 3.259 1.00 0.00 H new ATOM 0 HA VAL A 29 29.418 3.712 0.432 1.00 0.00 H new ATOM 0 HB VAL A 29 27.943 5.035 2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.364 5.939 1.058 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.992 6.625 0.841 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.414 5.343 -0.250 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.093 3.607 1.892 1.00 0.00 H new ATOM 0 HG22 VAL A 29 27.148 3.016 0.586 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.528 2.628 2.281 1.00 0.00 H new HETATM 344 N DBU A 30 30.520 6.382 2.024 1.00 0.00 N HETATM 345 CA DBU A 30 31.208 7.603 1.859 1.00 0.00 C HETATM 346 CB DBU A 30 30.718 8.903 2.033 1.00 0.00 C HETATM 347 CG DBU A 30 29.306 9.239 2.447 1.00 0.00 C HETATM 348 C DBU A 30 32.639 7.363 1.443 1.00 0.00 C HETATM 349 O DBU A 30 33.192 8.042 0.579 1.00 0.00 O HETATM 0 HG3 DBU A 30 28.607 8.841 1.712 1.00 0.00 H new HETATM 0 HG2 DBU A 30 29.098 8.797 3.422 1.00 0.00 H new HETATM 0 HG1 DBU A 30 29.192 10.321 2.507 1.00 0.00 H new HETATM 0 HB DBU A 30 31.405 9.731 1.857 1.00 0.00 H new ATOM 355 N VAL A 31 33.250 6.368 2.077 1.00 0.00 N ATOM 356 CA VAL A 31 34.628 6.018 1.780 1.00 0.00 C ATOM 357 C VAL A 31 34.762 5.534 0.340 1.00 0.00 C ATOM 358 O VAL A 31 35.674 5.938 -0.379 1.00 0.00 O ATOM 359 CB VAL A 31 35.093 4.926 2.741 1.00 0.00 C ATOM 360 CG1 VAL A 31 36.384 4.304 2.216 1.00 0.00 C ATOM 361 CG2 VAL A 31 35.349 5.537 4.121 1.00 0.00 C ATOM 0 H VAL A 31 32.812 5.793 2.797 1.00 0.00 H new ATOM 0 HA VAL A 31 35.251 6.904 1.904 1.00 0.00 H new ATOM 0 HB VAL A 31 34.323 4.158 2.819 1.00 0.00 H new ATOM 0 HG11 VAL A 31 36.717 3.524 2.901 1.00 0.00 H new ATOM 0 HG12 VAL A 31 36.205 3.870 1.232 1.00 0.00 H new ATOM 0 HG13 VAL A 31 37.153 5.072 2.139 1.00 0.00 H new ATOM 0 HG21 VAL A 31 35.681 4.758 4.808 1.00 0.00 H new ATOM 0 HG22 VAL A 31 36.120 6.304 4.042 1.00 0.00 H new ATOM 0 HG23 VAL A 31 34.429 5.984 4.497 1.00 0.00 H new ATOM 371 N VAL A 32 33.844 4.665 -0.074 1.00 0.00 N ATOM 372 CA VAL A 32 33.867 4.134 -1.429 1.00 0.00 C ATOM 373 C VAL A 32 33.658 5.244 -2.454 1.00 0.00 C ATOM 374 O VAL A 32 34.370 5.318 -3.453 1.00 0.00 O ATOM 375 CB VAL A 32 32.787 3.056 -1.579 1.00 0.00 C ATOM 376 CG1 VAL A 32 32.256 3.039 -3.013 1.00 0.00 C ATOM 377 CG2 VAL A 32 33.399 1.692 -1.256 1.00 0.00 C ATOM 0 H VAL A 32 33.081 4.317 0.506 1.00 0.00 H new ATOM 0 HA VAL A 32 34.845 3.690 -1.613 1.00 0.00 H new ATOM 0 HB VAL A 32 31.965 3.273 -0.897 1.00 0.00 H new ATOM 0 HG11 VAL A 32 31.490 2.270 -3.108 1.00 0.00 H new ATOM 0 HG12 VAL A 32 31.826 4.011 -3.253 1.00 0.00 H new ATOM 0 HG13 VAL A 32 33.073 2.824 -3.701 1.00 0.00 H new ATOM 0 HG21 VAL A 32 32.638 0.918 -1.360 1.00 0.00 H new ATOM 0 HG22 VAL A 32 34.219 1.489 -1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 32 33.776 1.695 -0.233 1.00 0.00 H new ATOM 387 N VAL A 33 32.683 6.109 -2.202 1.00 0.00 N ATOM 388 CA VAL A 33 32.405 7.203 -3.119 1.00 0.00 C ATOM 389 C VAL A 33 33.623 8.110 -3.229 1.00 0.00 C ATOM 390 O VAL A 33 33.998 8.530 -4.320 1.00 0.00 O ATOM 391 CB VAL A 33 31.204 8.008 -2.626 1.00 0.00 C ATOM 392 CG1 VAL A 33 29.947 7.138 -2.683 1.00 0.00 C ATOM 393 CG2 VAL A 33 31.447 8.454 -1.183 1.00 0.00 C ATOM 0 H VAL A 33 32.079 6.074 -1.381 1.00 0.00 H new ATOM 0 HA VAL A 33 32.177 6.790 -4.101 1.00 0.00 H new ATOM 0 HB VAL A 33 31.070 8.884 -3.261 1.00 0.00 H new ATOM 0 HG11 VAL A 33 29.090 7.713 -2.331 1.00 0.00 H new ATOM 0 HG12 VAL A 33 29.772 6.818 -3.710 1.00 0.00 H new ATOM 0 HG13 VAL A 33 30.082 6.262 -2.048 1.00 0.00 H new ATOM 0 HG21 VAL A 33 30.590 9.029 -0.831 1.00 0.00 H new ATOM 0 HG22 VAL A 33 31.582 7.578 -0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 33 32.342 9.074 -1.140 1.00 0.00 H new HETATM 403 N DAL A 34 34.243 8.390 -2.093 1.00 0.00 N HETATM 404 CA DAL A 34 35.435 9.228 -2.066 1.00 0.00 C HETATM 405 CB DAL A 34 35.077 10.698 -2.285 1.00 0.00 C HETATM 406 C DAL A 34 36.446 8.754 -3.101 1.00 0.00 C HETATM 407 O DAL A 34 36.796 9.477 -4.027 1.00 0.00 O HETATM 0 HB3 DAL A 34 34.591 10.814 -3.254 1.00 0.00 H new HETATM 0 HB2 DAL A 34 34.400 11.029 -1.497 1.00 0.00 H new HETATM 0 HA DAL A 34 35.890 9.140 -1.079 1.00 0.00 H new ATOM 412 N LEU A 35 36.920 7.526 -2.923 1.00 0.00 N ATOM 413 CA LEU A 35 37.897 6.947 -3.826 1.00 0.00 C ATOM 414 C LEU A 35 37.329 6.843 -5.237 1.00 0.00 C ATOM 415 O LEU A 35 38.015 7.134 -6.215 1.00 0.00 O ATOM 416 CB LEU A 35 38.288 5.557 -3.324 1.00 0.00 C ATOM 417 CG LEU A 35 39.337 4.968 -4.254 1.00 0.00 C ATOM 418 CD1 LEU A 35 40.502 5.948 -4.349 1.00 0.00 C ATOM 419 CD2 LEU A 35 39.835 3.635 -3.690 1.00 0.00 C ATOM 0 H LEU A 35 36.640 6.913 -2.157 1.00 0.00 H new ATOM 0 HA LEU A 35 38.776 7.591 -3.854 1.00 0.00 H new ATOM 0 HB2 LEU A 35 38.679 5.620 -2.309 1.00 0.00 H new ATOM 0 HB3 LEU A 35 37.412 4.910 -3.288 1.00 0.00 H new ATOM 0 HG LEU A 35 38.908 4.797 -5.241 1.00 0.00 H new ATOM 0 HD11 LEU A 35 41.266 5.542 -5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 35 40.146 6.899 -4.744 1.00 0.00 H new ATOM 0 HD13 LEU A 35 40.928 6.104 -3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 35 40.587 3.215 -4.358 1.00 0.00 H new ATOM 0 HD22 LEU A 35 40.275 3.798 -2.706 1.00 0.00 H new ATOM 0 HD23 LEU A 35 38.999 2.941 -3.603 1.00 0.00 H new ATOM 431 N LYS A 36 36.072 6.429 -5.332 1.00 0.00 N ATOM 432 CA LYS A 36 35.422 6.292 -6.627 1.00 0.00 C ATOM 433 C LYS A 36 35.318 7.635 -7.340 1.00 0.00 C ATOM 434 O LYS A 36 35.452 7.709 -8.562 1.00 0.00 O ATOM 435 CB LYS A 36 34.029 5.698 -6.465 1.00 0.00 C ATOM 436 CG LYS A 36 34.157 4.230 -6.073 1.00 0.00 C ATOM 437 CD LYS A 36 32.770 3.610 -6.020 1.00 0.00 C ATOM 438 CE LYS A 36 32.883 2.117 -5.706 1.00 0.00 C ATOM 439 NZ LYS A 36 31.521 1.515 -5.654 1.00 0.00 N1+ ATOM 0 H LYS A 36 35.487 6.184 -4.534 1.00 0.00 H new ATOM 0 HA LYS A 36 36.035 5.623 -7.231 1.00 0.00 H new ATOM 0 HB2 LYS A 36 33.473 6.244 -5.703 1.00 0.00 H new ATOM 0 HB3 LYS A 36 33.469 5.792 -7.396 1.00 0.00 H new ATOM 0 HG2 LYS A 36 34.779 3.700 -6.795 1.00 0.00 H new ATOM 0 HG3 LYS A 36 34.647 4.140 -5.103 1.00 0.00 H new ATOM 0 HD2 LYS A 36 32.168 4.107 -5.259 1.00 0.00 H new ATOM 0 HD3 LYS A 36 32.261 3.753 -6.973 1.00 0.00 H new ATOM 0 HE2 LYS A 36 33.483 1.619 -6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 36 33.393 1.973 -4.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 31.557 0.621 -5.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 30.869 2.172 -5.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 31.185 1.332 -6.621 1.00 0.00 H new ATOM 453 N HIS A 37 35.054 8.692 -6.579 1.00 0.00 N ATOM 454 CA HIS A 37 34.907 10.017 -7.174 1.00 0.00 C ATOM 455 C HIS A 37 35.958 10.996 -6.656 1.00 0.00 C ATOM 456 O HIS A 37 36.702 11.586 -7.440 1.00 0.00 O ATOM 457 CB HIS A 37 33.512 10.561 -6.866 1.00 0.00 C ATOM 458 CG HIS A 37 32.479 9.687 -7.522 1.00 0.00 C ATOM 459 ND1 HIS A 37 32.033 9.913 -8.815 1.00 0.00 N ATOM 460 CD2 HIS A 37 31.798 8.580 -7.079 1.00 0.00 C ATOM 461 CE1 HIS A 37 31.125 8.963 -9.103 1.00 0.00 C ATOM 462 NE2 HIS A 37 30.944 8.124 -8.079 1.00 0.00 N ATOM 0 H HIS A 37 34.939 8.660 -5.566 1.00 0.00 H new ATOM 0 HA HIS A 37 35.047 9.916 -8.250 1.00 0.00 H new ATOM 0 HB2 HIS A 37 33.350 10.588 -5.788 1.00 0.00 H new ATOM 0 HB3 HIS A 37 33.421 11.585 -7.228 1.00 0.00 H new ATOM 0 HD2 HIS A 37 31.908 8.131 -6.103 1.00 0.00 H new ATOM 0 HE1 HIS A 37 30.606 8.888 -10.047 1.00 0.00 H new ATOM 0 HE2 HIS A 37 30.315 7.322 -8.039 1.00 0.00 H new ATOM 470 N CYS A 38 36.011 11.179 -5.341 1.00 0.00 N ATOM 471 CA CYS A 38 36.969 12.102 -4.754 1.00 0.00 C ATOM 472 C CYS A 38 38.262 11.384 -4.379 1.00 0.00 C ATOM 473 O CYS A 38 38.632 10.463 -5.089 1.00 0.00 O ATOM 474 CB CYS A 38 36.351 12.762 -3.523 1.00 0.00 C ATOM 475 SG CYS A 38 36.576 11.695 -2.082 1.00 0.00 S ATOM 476 OXT CYS A 38 38.861 11.764 -3.387 1.00 0.00 O ATOM 0 H CYS A 38 35.408 10.705 -4.669 1.00 0.00 H new ATOM 0 HA CYS A 38 37.215 12.867 -5.490 1.00 0.00 H new ATOM 0 HB2 CYS A 38 36.817 13.731 -3.346 1.00 0.00 H new ATOM 0 HB3 CYS A 38 35.289 12.944 -3.690 1.00 0.00 H new TER 481 CYS A 38