USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=1 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 93:sc= 1.06 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 4.571 -13.841 -7.437 1.00 0.00 N HETATM 2 CA ABA A 1 5.594 -13.099 -6.646 1.00 0.00 C HETATM 3 C ABA A 1 6.784 -12.776 -7.542 1.00 0.00 C HETATM 4 O ABA A 1 7.318 -11.667 -7.507 1.00 0.00 O HETATM 5 CB ABA A 1 6.056 -13.956 -5.461 1.00 0.00 C HETATM 6 CG ABA A 1 4.994 -15.008 -5.132 1.00 0.00 C HETATM 0 HN2 ABA A 1 3.702 -14.140 -6.994 1.00 0.00 H new HETATM 0 HG3 ABA A 1 4.837 -15.650 -5.999 1.00 0.00 H new HETATM 0 HG2 ABA A 1 4.059 -14.512 -4.873 1.00 0.00 H new HETATM 0 HG1 ABA A 1 5.330 -15.613 -4.289 1.00 0.00 H new HETATM 0 HB2 ABA A 1 7.001 -14.444 -5.700 1.00 0.00 H new HETATM 0 HA ABA A 1 5.160 -12.174 -6.267 1.00 0.00 H new HETATM 0 H ABA A 1 4.740 -14.050 -8.421 1.00 0.00 H new HETATM 15 N DBU A 2 7.194 -13.752 -8.344 1.00 0.00 N HETATM 16 CA DBU A 2 8.283 -13.578 -9.220 1.00 0.00 C HETATM 17 CB DBU A 2 8.459 -14.099 -10.508 1.00 0.00 C HETATM 18 CG DBU A 2 7.465 -14.982 -11.222 1.00 0.00 C HETATM 19 C DBU A 2 9.340 -12.700 -8.590 1.00 0.00 C HETATM 20 O DBU A 2 9.717 -12.895 -7.433 1.00 0.00 O HETATM 0 HG3 DBU A 2 7.304 -15.891 -10.643 1.00 0.00 H new HETATM 0 HG2 DBU A 2 6.520 -14.450 -11.333 1.00 0.00 H new HETATM 0 HG1 DBU A 2 7.852 -15.243 -12.207 1.00 0.00 H new HETATM 0 HB DBU A 2 9.381 -13.849 -11.033 1.00 0.00 H new HETATM 0 H DBU A 2 6.397 -14.322 -8.628 1.00 0.00 H new ATOM 26 N PRO A 3 9.834 -11.737 -9.317 1.00 0.00 N ATOM 27 CA PRO A 3 10.878 -10.806 -8.824 1.00 0.00 C ATOM 28 C PRO A 3 10.379 -9.941 -7.670 1.00 0.00 C ATOM 29 O PRO A 3 11.168 -9.464 -6.853 1.00 0.00 O ATOM 30 CB PRO A 3 11.199 -9.955 -10.054 1.00 0.00 C ATOM 31 CG PRO A 3 10.026 -10.055 -10.940 1.00 0.00 C ATOM 32 CD PRO A 3 9.450 -11.425 -10.697 1.00 0.00 C ATOM 0 HA PRO A 3 11.746 -11.329 -8.422 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.387 -8.919 -9.772 1.00 0.00 H new ATOM 0 HB3 PRO A 3 12.097 -10.317 -10.554 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.296 -9.277 -10.714 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.312 -9.930 -11.984 1.00 0.00 H new ATOM 0 HD2 PRO A 3 8.367 -11.429 -10.820 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.853 -12.156 -11.398 1.00 0.00 H new ATOM 40 N VAL A 4 9.066 -9.745 -7.604 1.00 0.00 N ATOM 41 CA VAL A 4 8.479 -8.938 -6.541 1.00 0.00 C ATOM 42 C VAL A 4 8.734 -9.578 -5.181 1.00 0.00 C ATOM 43 O VAL A 4 9.154 -8.908 -4.238 1.00 0.00 O ATOM 44 CB VAL A 4 6.974 -8.795 -6.768 1.00 0.00 C ATOM 45 CG1 VAL A 4 6.326 -8.180 -5.527 1.00 0.00 C ATOM 46 CG2 VAL A 4 6.726 -7.886 -7.974 1.00 0.00 C ATOM 0 H VAL A 4 8.394 -10.130 -8.268 1.00 0.00 H new ATOM 0 HA VAL A 4 8.944 -7.952 -6.557 1.00 0.00 H new ATOM 0 HB VAL A 4 6.540 -9.777 -6.955 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.253 -8.078 -5.689 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.503 -8.825 -4.666 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.759 -7.198 -5.339 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.653 -7.783 -8.137 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.160 -6.904 -7.785 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.188 -8.323 -8.860 1.00 0.00 H new ATOM 56 N CYS A 5 8.482 -10.880 -5.090 1.00 0.00 N ATOM 57 CA CYS A 5 8.695 -11.601 -3.840 1.00 0.00 C ATOM 58 C CYS A 5 10.182 -11.694 -3.518 1.00 0.00 C ATOM 59 O CYS A 5 10.591 -11.527 -2.369 1.00 0.00 O ATOM 60 CB CYS A 5 8.104 -13.008 -3.942 1.00 0.00 C ATOM 61 SG CYS A 5 6.297 -12.898 -4.013 1.00 0.00 S ATOM 0 H CYS A 5 8.133 -11.453 -5.859 1.00 0.00 H new ATOM 0 HA CYS A 5 8.197 -11.054 -3.039 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.484 -13.510 -4.832 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.410 -13.606 -3.083 1.00 0.00 H new ATOM 66 N ALA A 6 10.987 -11.961 -4.541 1.00 0.00 N ATOM 67 CA ALA A 6 12.428 -12.076 -4.357 1.00 0.00 C ATOM 68 C ALA A 6 13.022 -10.747 -3.897 1.00 0.00 C ATOM 69 O ALA A 6 13.924 -10.715 -3.061 1.00 0.00 O ATOM 70 CB ALA A 6 13.090 -12.508 -5.666 1.00 0.00 C ATOM 0 H ALA A 6 10.668 -12.101 -5.500 1.00 0.00 H new ATOM 0 HA ALA A 6 12.616 -12.827 -3.590 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.167 -12.591 -5.519 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.690 -13.474 -5.975 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.886 -11.767 -6.439 1.00 0.00 H new ATOM 76 N VAL A 7 12.508 -9.652 -4.449 1.00 0.00 N ATOM 77 CA VAL A 7 12.992 -8.329 -4.088 1.00 0.00 C ATOM 78 C VAL A 7 12.712 -8.036 -2.617 1.00 0.00 C ATOM 79 O VAL A 7 13.577 -7.532 -1.900 1.00 0.00 O ATOM 80 CB VAL A 7 12.311 -7.279 -4.961 1.00 0.00 C ATOM 81 CG1 VAL A 7 12.614 -5.890 -4.406 1.00 0.00 C ATOM 82 CG2 VAL A 7 12.841 -7.384 -6.392 1.00 0.00 C ATOM 0 H VAL A 7 11.761 -9.657 -5.144 1.00 0.00 H new ATOM 0 HA VAL A 7 14.070 -8.296 -4.249 1.00 0.00 H new ATOM 0 HB VAL A 7 11.234 -7.446 -4.961 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.129 -5.136 -5.027 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.238 -5.816 -3.386 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.691 -5.724 -4.409 1.00 0.00 H new ATOM 0 HG21 VAL A 7 12.355 -6.634 -7.016 1.00 0.00 H new ATOM 0 HG22 VAL A 7 13.918 -7.215 -6.394 1.00 0.00 H new ATOM 0 HG23 VAL A 7 12.629 -8.378 -6.787 1.00 0.00 H new ATOM 92 N ALA A 8 11.500 -8.355 -2.176 1.00 0.00 N ATOM 93 CA ALA A 8 11.116 -8.119 -0.788 1.00 0.00 C ATOM 94 C ALA A 8 11.969 -8.962 0.155 1.00 0.00 C ATOM 95 O ALA A 8 12.342 -8.512 1.238 1.00 0.00 O ATOM 96 CB ALA A 8 9.639 -8.464 -0.589 1.00 0.00 C ATOM 0 H ALA A 8 10.771 -8.774 -2.754 1.00 0.00 H new ATOM 0 HA ALA A 8 11.277 -7.065 -0.560 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.360 -8.285 0.449 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.028 -7.840 -1.241 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.474 -9.513 -0.833 1.00 0.00 H new ATOM 102 N ALA A 9 12.273 -10.185 -0.264 1.00 0.00 N ATOM 103 CA ALA A 9 13.083 -11.081 0.553 1.00 0.00 C ATOM 104 C ALA A 9 14.480 -10.505 0.754 1.00 0.00 C ATOM 105 O ALA A 9 15.055 -10.605 1.838 1.00 0.00 O ATOM 106 CB ALA A 9 13.185 -12.451 -0.121 1.00 0.00 C ATOM 0 H ALA A 9 11.974 -10.577 -1.157 1.00 0.00 H new ATOM 0 HA ALA A 9 12.604 -11.190 1.526 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.791 -13.115 0.495 1.00 0.00 H new ATOM 0 HB2 ALA A 9 12.187 -12.874 -0.237 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.649 -12.341 -1.101 1.00 0.00 H new HETATM 112 N DBU A 10 15.020 -9.899 -0.299 1.00 0.00 N HETATM 113 CA DBU A 10 16.305 -9.327 -0.228 1.00 0.00 C HETATM 114 CB DBU A 10 17.503 -9.791 -0.787 1.00 0.00 C HETATM 115 CG DBU A 10 17.641 -11.051 -1.605 1.00 0.00 C HETATM 116 C DBU A 10 16.269 -8.050 0.577 1.00 0.00 C HETATM 117 O DBU A 10 17.212 -7.712 1.291 1.00 0.00 O HETATM 0 HG3 DBU A 10 17.338 -11.909 -1.005 1.00 0.00 H new HETATM 0 HG2 DBU A 10 17.005 -10.983 -2.488 1.00 0.00 H new HETATM 0 HG1 DBU A 10 18.679 -11.172 -1.914 1.00 0.00 H new HETATM 0 HB DBU A 10 18.402 -9.198 -0.618 1.00 0.00 H new ATOM 123 N ALA A 11 15.159 -7.328 0.458 1.00 0.00 N ATOM 124 CA ALA A 11 14.998 -6.073 1.182 1.00 0.00 C ATOM 125 C ALA A 11 15.017 -6.312 2.688 1.00 0.00 C ATOM 126 O ALA A 11 15.659 -5.573 3.435 1.00 0.00 O ATOM 127 CB ALA A 11 13.676 -5.411 0.789 1.00 0.00 C ATOM 0 H ALA A 11 14.365 -7.588 -0.127 1.00 0.00 H new ATOM 0 HA ALA A 11 15.829 -5.418 0.920 1.00 0.00 H new ATOM 0 HB1 ALA A 11 13.562 -4.474 1.334 1.00 0.00 H new ATOM 0 HB2 ALA A 11 13.674 -5.210 -0.282 1.00 0.00 H new ATOM 0 HB3 ALA A 11 12.849 -6.076 1.035 1.00 0.00 H new ATOM 133 N ALA A 12 14.313 -7.349 3.129 1.00 0.00 N ATOM 134 CA ALA A 12 14.258 -7.673 4.550 1.00 0.00 C ATOM 135 C ALA A 12 15.642 -8.049 5.068 1.00 0.00 C ATOM 136 O ALA A 12 16.059 -7.601 6.136 1.00 0.00 O ATOM 137 CB ALA A 12 13.293 -8.836 4.783 1.00 0.00 C ATOM 0 H ALA A 12 13.776 -7.975 2.529 1.00 0.00 H new ATOM 0 HA ALA A 12 13.906 -6.794 5.090 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.258 -9.072 5.847 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.297 -8.557 4.440 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.636 -9.710 4.229 1.00 0.00 H new ATOM 143 N ALA A 13 16.350 -8.871 4.301 1.00 0.00 N ATOM 144 CA ALA A 13 17.689 -9.298 4.690 1.00 0.00 C ATOM 145 C ALA A 13 18.644 -8.109 4.715 1.00 0.00 C ATOM 146 O ALA A 13 19.527 -8.021 5.571 1.00 0.00 O ATOM 147 CB ALA A 13 18.207 -10.350 3.708 1.00 0.00 C ATOM 0 H ALA A 13 16.023 -9.252 3.413 1.00 0.00 H new ATOM 0 HA ALA A 13 17.637 -9.729 5.690 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.208 -10.664 4.005 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.540 -11.212 3.713 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.243 -9.925 2.705 1.00 0.00 H new ATOM 153 N ALA A 14 18.466 -7.198 3.766 1.00 0.00 N ATOM 154 CA ALA A 14 19.324 -6.024 3.687 1.00 0.00 C ATOM 155 C ALA A 14 19.197 -5.179 4.947 1.00 0.00 C ATOM 156 O ALA A 14 20.195 -4.692 5.478 1.00 0.00 O ATOM 157 CB ALA A 14 18.946 -5.172 2.478 1.00 0.00 C ATOM 0 H ALA A 14 17.743 -7.249 3.048 1.00 0.00 H new ATOM 0 HA ALA A 14 20.354 -6.367 3.586 1.00 0.00 H new ATOM 0 HB1 ALA A 14 19.596 -4.298 2.432 1.00 0.00 H new ATOM 0 HB2 ALA A 14 19.063 -5.760 1.568 1.00 0.00 H new ATOM 0 HB3 ALA A 14 17.909 -4.849 2.570 1.00 0.00 H new HETATM 162 N DHA A 15 17.962 -5.006 5.416 1.00 0.00 N HETATM 163 CA DHA A 15 17.688 -4.243 6.570 1.00 0.00 C HETATM 164 CB DHA A 15 16.511 -3.576 6.929 1.00 0.00 C HETATM 165 C DHA A 15 18.902 -4.209 7.463 1.00 0.00 C HETATM 166 O DHA A 15 19.335 -3.160 7.938 1.00 0.00 O HETATM 0 HB2 DHA A 15 16.462 -3.024 7.868 1.00 0.00 H new HETATM 0 HB1 DHA A 15 15.643 -3.609 6.270 1.00 0.00 H new HETATM 0 H DHA A 15 17.243 -5.128 4.703 1.00 0.00 H new ATOM 170 N ALA A 16 19.465 -5.389 7.688 1.00 0.00 N ATOM 171 CA ALA A 16 20.649 -5.502 8.525 1.00 0.00 C ATOM 172 C ALA A 16 21.911 -5.298 7.694 1.00 0.00 C ATOM 173 O ALA A 16 22.791 -4.529 8.067 1.00 0.00 O ATOM 174 CB ALA A 16 20.692 -6.877 9.192 1.00 0.00 C ATOM 0 H ALA A 16 19.125 -6.272 7.307 1.00 0.00 H new ATOM 0 HA ALA A 16 20.602 -4.730 9.293 1.00 0.00 H new ATOM 0 HB1 ALA A 16 21.582 -6.951 9.816 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.804 -7.010 9.810 1.00 0.00 H new ATOM 0 HB3 ALA A 16 20.720 -7.652 8.426 1.00 0.00 H new ATOM 180 N ALA A 17 21.994 -5.990 6.563 1.00 0.00 N ATOM 181 CA ALA A 17 23.166 -5.871 5.700 1.00 0.00 C ATOM 182 C ALA A 17 23.134 -4.568 4.905 1.00 0.00 C ATOM 183 O ALA A 17 23.905 -3.647 5.177 1.00 0.00 O ATOM 184 CB ALA A 17 23.224 -7.055 4.733 1.00 0.00 C ATOM 0 H ALA A 17 21.276 -6.631 6.225 1.00 0.00 H new ATOM 0 HA ALA A 17 24.053 -5.869 6.334 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.101 -6.959 4.093 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.288 -7.984 5.299 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.325 -7.066 4.117 1.00 0.00 H new ATOM 190 N CYS A 18 22.244 -4.500 3.923 1.00 0.00 N ATOM 191 CA CYS A 18 22.125 -3.310 3.092 1.00 0.00 C ATOM 192 C CYS A 18 21.767 -2.103 3.941 1.00 0.00 C ATOM 193 O CYS A 18 22.361 -1.033 3.808 1.00 0.00 O ATOM 194 CB CYS A 18 21.047 -3.528 2.035 1.00 0.00 C ATOM 195 SG CYS A 18 19.410 -3.453 2.800 1.00 0.00 S ATOM 0 H CYS A 18 21.597 -5.251 3.684 1.00 0.00 H new ATOM 0 HA CYS A 18 23.083 -3.126 2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 18 21.129 -2.769 1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 18 21.189 -4.495 1.553 1.00 0.00 H new ATOM 200 N GLY A 19 20.792 -2.287 4.813 1.00 0.00 N ATOM 201 CA GLY A 19 20.353 -1.207 5.688 1.00 0.00 C ATOM 202 C GLY A 19 21.531 -0.649 6.481 1.00 0.00 C ATOM 203 O GLY A 19 21.688 0.567 6.597 1.00 0.00 O ATOM 0 H GLY A 19 20.290 -3.166 4.936 1.00 0.00 H new ATOM 0 HA2 GLY A 19 19.897 -0.414 5.096 1.00 0.00 H new ATOM 0 HA3 GLY A 19 19.588 -1.574 6.372 1.00 0.00 H new ATOM 207 N TRP A 20 22.365 -1.539 7.014 1.00 0.00 N ATOM 208 CA TRP A 20 23.531 -1.110 7.779 1.00 0.00 C ATOM 209 C TRP A 20 24.512 -0.365 6.886 1.00 0.00 C ATOM 210 O TRP A 20 25.122 0.619 7.303 1.00 0.00 O ATOM 211 CB TRP A 20 24.222 -2.321 8.408 1.00 0.00 C ATOM 212 CG TRP A 20 23.477 -2.730 9.637 1.00 0.00 C ATOM 213 CD1 TRP A 20 22.131 -2.783 9.744 1.00 0.00 C ATOM 214 CD2 TRP A 20 24.004 -3.139 10.933 1.00 0.00 C ATOM 215 NE1 TRP A 20 21.803 -3.203 11.022 1.00 0.00 N ATOM 216 CE2 TRP A 20 22.916 -3.432 11.785 1.00 0.00 C ATOM 217 CE3 TRP A 20 25.303 -3.286 11.449 1.00 0.00 C ATOM 218 CZ2 TRP A 20 23.101 -3.853 13.094 1.00 0.00 C ATOM 219 CZ3 TRP A 20 25.493 -3.711 12.774 1.00 0.00 C ATOM 220 CH2 TRP A 20 24.388 -3.993 13.590 1.00 0.00 C ATOM 0 H TRP A 20 22.257 -2.550 6.931 1.00 0.00 H new ATOM 0 HA TRP A 20 23.196 -0.438 8.569 1.00 0.00 H new ATOM 0 HB2 TRP A 20 24.254 -3.146 7.697 1.00 0.00 H new ATOM 0 HB3 TRP A 20 25.254 -2.076 8.659 1.00 0.00 H new ATOM 0 HD1 TRP A 20 21.427 -2.538 8.962 1.00 0.00 H new ATOM 0 HE1 TRP A 20 20.847 -3.327 11.355 1.00 0.00 H new ATOM 0 HE3 TRP A 20 26.158 -3.071 10.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 22.249 -4.070 13.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 26.493 -3.821 13.166 1.00 0.00 H new ATOM 0 HH2 TRP A 20 24.540 -4.320 14.608 1.00 0.00 H new ATOM 231 N VAL A 21 24.659 -0.840 5.656 1.00 0.00 N ATOM 232 CA VAL A 21 25.566 -0.211 4.712 1.00 0.00 C ATOM 233 C VAL A 21 24.787 0.630 3.707 1.00 0.00 C ATOM 234 O VAL A 21 24.393 0.143 2.646 1.00 0.00 O ATOM 235 CB VAL A 21 26.361 -1.288 3.977 1.00 0.00 C ATOM 236 CG1 VAL A 21 27.206 -0.635 2.890 1.00 0.00 C ATOM 237 CG2 VAL A 21 27.276 -2.013 4.966 1.00 0.00 C ATOM 0 H VAL A 21 24.164 -1.654 5.293 1.00 0.00 H new ATOM 0 HA VAL A 21 26.249 0.441 5.257 1.00 0.00 H new ATOM 0 HB VAL A 21 25.674 -2.005 3.527 1.00 0.00 H new ATOM 0 HG11 VAL A 21 27.775 -1.400 2.363 1.00 0.00 H new ATOM 0 HG12 VAL A 21 26.555 -0.117 2.185 1.00 0.00 H new ATOM 0 HG13 VAL A 21 27.893 0.080 3.343 1.00 0.00 H new ATOM 0 HG21 VAL A 21 27.843 -2.782 4.441 1.00 0.00 H new ATOM 0 HG22 VAL A 21 27.965 -1.298 5.416 1.00 0.00 H new ATOM 0 HG23 VAL A 21 26.673 -2.477 5.747 1.00 0.00 H new ATOM 247 N GLY A 22 24.576 1.897 4.045 1.00 0.00 N ATOM 248 CA GLY A 22 23.849 2.805 3.165 1.00 0.00 C ATOM 249 C GLY A 22 24.816 3.601 2.300 1.00 0.00 C ATOM 250 O GLY A 22 24.423 4.552 1.624 1.00 0.00 O ATOM 0 H GLY A 22 24.896 2.317 4.917 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.168 2.238 2.531 1.00 0.00 H new ATOM 0 HA3 GLY A 22 23.239 3.486 3.759 1.00 0.00 H new ATOM 254 N GLY A 23 26.082 3.206 2.331 1.00 0.00 N ATOM 255 CA GLY A 23 27.106 3.889 1.548 1.00 0.00 C ATOM 256 C GLY A 23 27.899 4.859 2.417 1.00 0.00 C ATOM 257 O GLY A 23 28.887 5.442 1.971 1.00 0.00 O ATOM 0 H GLY A 23 26.424 2.421 2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.781 3.156 1.106 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.639 4.430 0.725 1.00 0.00 H new ATOM 261 N GLY A 24 27.462 5.024 3.661 1.00 0.00 N ATOM 262 CA GLY A 24 28.139 5.923 4.587 1.00 0.00 C ATOM 263 C GLY A 24 29.554 5.435 4.880 1.00 0.00 C ATOM 264 O GLY A 24 30.475 6.234 5.048 1.00 0.00 O ATOM 0 H GLY A 24 26.647 4.550 4.049 1.00 0.00 H new ATOM 0 HA2 GLY A 24 28.176 6.927 4.164 1.00 0.00 H new ATOM 0 HA3 GLY A 24 27.573 5.989 5.516 1.00 0.00 H new ATOM 268 N ILE A 25 29.716 4.117 4.945 1.00 0.00 N ATOM 269 CA ILE A 25 31.020 3.530 5.223 1.00 0.00 C ATOM 270 C ILE A 25 32.028 3.904 4.143 1.00 0.00 C ATOM 271 O ILE A 25 32.979 4.645 4.396 1.00 0.00 O ATOM 272 CB ILE A 25 30.891 2.007 5.304 1.00 0.00 C ATOM 273 CG1 ILE A 25 32.274 1.373 5.165 1.00 0.00 C ATOM 274 CG2 ILE A 25 29.978 1.495 4.187 1.00 0.00 C ATOM 275 CD1 ILE A 25 33.229 1.999 6.181 1.00 0.00 C ATOM 0 H ILE A 25 28.965 3.440 4.810 1.00 0.00 H new ATOM 0 HA ILE A 25 31.378 3.920 6.176 1.00 0.00 H new ATOM 0 HB ILE A 25 30.458 1.736 6.267 1.00 0.00 H new ATOM 0 HG12 ILE A 25 32.210 0.297 5.326 1.00 0.00 H new ATOM 0 HG13 ILE A 25 32.654 1.522 4.154 1.00 0.00 H new ATOM 0 HG21 ILE A 25 29.894 0.410 4.254 1.00 0.00 H new ATOM 0 HG22 ILE A 25 28.990 1.943 4.291 1.00 0.00 H new ATOM 0 HG23 ILE A 25 30.400 1.767 3.219 1.00 0.00 H new ATOM 0 HD11 ILE A 25 34.215 1.546 6.081 1.00 0.00 H new ATOM 0 HD12 ILE A 25 33.302 3.071 5.999 1.00 0.00 H new ATOM 0 HD13 ILE A 25 32.852 1.827 7.189 1.00 0.00 H new ATOM 287 N PHE A 26 31.814 3.385 2.944 1.00 0.00 N ATOM 288 CA PHE A 26 32.710 3.669 1.828 1.00 0.00 C ATOM 289 C PHE A 26 32.747 5.165 1.540 1.00 0.00 C ATOM 290 O PHE A 26 33.815 5.746 1.352 1.00 0.00 O ATOM 291 CB PHE A 26 32.243 2.917 0.581 1.00 0.00 C ATOM 292 CG PHE A 26 33.184 3.207 -0.563 1.00 0.00 C ATOM 293 CD1 PHE A 26 34.449 2.610 -0.598 1.00 0.00 C ATOM 294 CD2 PHE A 26 32.791 4.075 -1.590 1.00 0.00 C ATOM 295 CE1 PHE A 26 35.322 2.880 -1.659 1.00 0.00 C ATOM 296 CE2 PHE A 26 33.663 4.344 -2.651 1.00 0.00 C ATOM 297 CZ PHE A 26 34.929 3.747 -2.686 1.00 0.00 C ATOM 0 H PHE A 26 31.034 2.769 2.717 1.00 0.00 H new ATOM 0 HA PHE A 26 33.713 3.338 2.096 1.00 0.00 H new ATOM 0 HB2 PHE A 26 32.214 1.846 0.779 1.00 0.00 H new ATOM 0 HB3 PHE A 26 31.230 3.221 0.318 1.00 0.00 H new ATOM 0 HD1 PHE A 26 34.752 1.941 0.194 1.00 0.00 H new ATOM 0 HD2 PHE A 26 31.815 4.537 -1.563 1.00 0.00 H new ATOM 0 HE1 PHE A 26 36.299 2.420 -1.685 1.00 0.00 H new ATOM 0 HE2 PHE A 26 33.359 5.012 -3.443 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.602 3.955 -3.505 1.00 0.00 H new ATOM 307 N THR A 27 31.572 5.784 1.505 1.00 0.00 N ATOM 308 CA THR A 27 31.486 7.215 1.240 1.00 0.00 C ATOM 309 C THR A 27 32.196 8.004 2.334 1.00 0.00 C ATOM 310 O THR A 27 32.960 8.927 2.051 1.00 0.00 O ATOM 311 CB THR A 27 30.018 7.645 1.165 1.00 0.00 C ATOM 312 OG1 THR A 27 29.380 6.963 0.095 1.00 0.00 O ATOM 313 CG2 THR A 27 29.940 9.154 0.931 1.00 0.00 C ATOM 0 H THR A 27 30.675 5.323 1.655 1.00 0.00 H new ATOM 0 HA THR A 27 31.972 7.420 0.286 1.00 0.00 H new ATOM 0 HB THR A 27 29.518 7.398 2.101 1.00 0.00 H new ATOM 0 HG1 THR A 27 28.967 6.140 0.431 1.00 0.00 H new ATOM 0 HG21 THR A 27 28.895 9.460 0.878 1.00 0.00 H new ATOM 0 HG22 THR A 27 30.429 9.676 1.754 1.00 0.00 H new ATOM 0 HG23 THR A 27 30.440 9.403 -0.005 1.00 0.00 H new ATOM 321 N GLY A 28 31.941 7.634 3.586 1.00 0.00 N ATOM 322 CA GLY A 28 32.562 8.317 4.715 1.00 0.00 C ATOM 323 C GLY A 28 34.073 8.106 4.720 1.00 0.00 C ATOM 324 O GLY A 28 34.841 9.050 4.906 1.00 0.00 O ATOM 0 H GLY A 28 31.314 6.871 3.842 1.00 0.00 H new ATOM 0 HA2 GLY A 28 32.341 9.383 4.666 1.00 0.00 H new ATOM 0 HA3 GLY A 28 32.137 7.946 5.647 1.00 0.00 H new ATOM 328 N VAL A 29 34.494 6.862 4.519 1.00 0.00 N ATOM 329 CA VAL A 29 35.913 6.541 4.504 1.00 0.00 C ATOM 330 C VAL A 29 36.600 7.213 3.321 1.00 0.00 C ATOM 331 O VAL A 29 37.720 7.712 3.440 1.00 0.00 O ATOM 332 CB VAL A 29 36.098 5.025 4.425 1.00 0.00 C ATOM 333 CG1 VAL A 29 36.159 4.576 2.963 1.00 0.00 C ATOM 334 CG2 VAL A 29 37.395 4.640 5.134 1.00 0.00 C ATOM 0 H VAL A 29 33.876 6.065 4.365 1.00 0.00 H new ATOM 0 HA VAL A 29 36.367 6.912 5.423 1.00 0.00 H new ATOM 0 HB VAL A 29 35.253 4.534 4.908 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.291 3.495 2.920 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.232 4.849 2.460 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.998 5.064 2.467 1.00 0.00 H new ATOM 0 HG21 VAL A 29 37.532 3.560 5.081 1.00 0.00 H new ATOM 0 HG22 VAL A 29 38.236 5.137 4.650 1.00 0.00 H new ATOM 0 HG23 VAL A 29 37.344 4.948 6.178 1.00 0.00 H new HETATM 344 N DBU A 30 35.919 7.216 2.181 1.00 0.00 N HETATM 345 CA DBU A 30 36.438 7.802 1.009 1.00 0.00 C HETATM 346 CB DBU A 30 36.859 7.161 -0.162 1.00 0.00 C HETATM 347 CG DBU A 30 36.832 5.668 -0.387 1.00 0.00 C HETATM 348 C DBU A 30 36.507 9.307 1.133 1.00 0.00 C HETATM 349 O DBU A 30 37.507 9.933 0.780 1.00 0.00 O HETATM 0 HG3 DBU A 30 37.454 5.176 0.361 1.00 0.00 H new HETATM 0 HG2 DBU A 30 35.807 5.306 -0.302 1.00 0.00 H new HETATM 0 HG1 DBU A 30 37.215 5.443 -1.382 1.00 0.00 H new HETATM 0 HB DBU A 30 37.234 7.786 -0.972 1.00 0.00 H new ATOM 355 N VAL A 31 35.430 9.901 1.634 1.00 0.00 N ATOM 356 CA VAL A 31 35.377 11.346 1.798 1.00 0.00 C ATOM 357 C VAL A 31 36.418 11.811 2.813 1.00 0.00 C ATOM 358 O VAL A 31 37.105 12.809 2.601 1.00 0.00 O ATOM 359 CB VAL A 31 33.975 11.763 2.254 1.00 0.00 C ATOM 360 CG1 VAL A 31 33.910 11.804 3.783 1.00 0.00 C ATOM 361 CG2 VAL A 31 33.654 13.146 1.693 1.00 0.00 C ATOM 0 H VAL A 31 34.588 9.407 1.931 1.00 0.00 H new ATOM 0 HA VAL A 31 35.599 11.815 0.840 1.00 0.00 H new ATOM 0 HB VAL A 31 33.248 11.038 1.888 1.00 0.00 H new ATOM 0 HG11 VAL A 31 32.909 12.101 4.097 1.00 0.00 H new ATOM 0 HG12 VAL A 31 34.137 10.816 4.183 1.00 0.00 H new ATOM 0 HG13 VAL A 31 34.637 12.524 4.159 1.00 0.00 H new ATOM 0 HG21 VAL A 31 32.657 13.447 2.015 1.00 0.00 H new ATOM 0 HG22 VAL A 31 34.386 13.866 2.059 1.00 0.00 H new ATOM 0 HG23 VAL A 31 33.689 13.114 0.604 1.00 0.00 H new ATOM 371 N VAL A 32 36.527 11.079 3.919 1.00 0.00 N ATOM 372 CA VAL A 32 37.480 11.418 4.963 1.00 0.00 C ATOM 373 C VAL A 32 38.906 11.331 4.439 1.00 0.00 C ATOM 374 O VAL A 32 39.712 12.227 4.671 1.00 0.00 O ATOM 375 CB VAL A 32 37.311 10.459 6.140 1.00 0.00 C ATOM 376 CG1 VAL A 32 38.455 10.663 7.127 1.00 0.00 C ATOM 377 CG2 VAL A 32 35.979 10.732 6.841 1.00 0.00 C ATOM 0 H VAL A 32 35.966 10.249 4.112 1.00 0.00 H new ATOM 0 HA VAL A 32 37.290 12.441 5.288 1.00 0.00 H new ATOM 0 HB VAL A 32 37.322 9.432 5.774 1.00 0.00 H new ATOM 0 HG11 VAL A 32 38.336 9.980 7.968 1.00 0.00 H new ATOM 0 HG12 VAL A 32 39.404 10.465 6.630 1.00 0.00 H new ATOM 0 HG13 VAL A 32 38.443 11.691 7.490 1.00 0.00 H new ATOM 0 HG21 VAL A 32 35.862 10.046 7.680 1.00 0.00 H new ATOM 0 HG22 VAL A 32 35.964 11.759 7.207 1.00 0.00 H new ATOM 0 HG23 VAL A 32 35.160 10.586 6.136 1.00 0.00 H new ATOM 387 N VAL A 33 39.215 10.254 3.731 1.00 0.00 N ATOM 388 CA VAL A 33 40.554 10.084 3.188 1.00 0.00 C ATOM 389 C VAL A 33 40.862 11.204 2.208 1.00 0.00 C ATOM 390 O VAL A 33 41.949 11.782 2.229 1.00 0.00 O ATOM 391 CB VAL A 33 40.674 8.735 2.486 1.00 0.00 C ATOM 392 CG1 VAL A 33 40.475 7.612 3.504 1.00 0.00 C ATOM 393 CG2 VAL A 33 39.606 8.627 1.398 1.00 0.00 C ATOM 0 H VAL A 33 38.567 9.495 3.521 1.00 0.00 H new ATOM 0 HA VAL A 33 41.271 10.118 4.009 1.00 0.00 H new ATOM 0 HB VAL A 33 41.662 8.649 2.035 1.00 0.00 H new ATOM 0 HG11 VAL A 33 40.561 6.648 3.003 1.00 0.00 H new ATOM 0 HG12 VAL A 33 41.236 7.686 4.281 1.00 0.00 H new ATOM 0 HG13 VAL A 33 39.486 7.700 3.955 1.00 0.00 H new ATOM 0 HG21 VAL A 33 39.693 7.663 0.897 1.00 0.00 H new ATOM 0 HG22 VAL A 33 38.617 8.714 1.849 1.00 0.00 H new ATOM 0 HG23 VAL A 33 39.745 9.427 0.671 1.00 0.00 H new HETATM 403 N DAL A 34 39.891 11.518 1.361 1.00 0.00 N HETATM 404 CA DAL A 34 40.067 12.586 0.393 1.00 0.00 C HETATM 405 CB DAL A 34 41.261 12.289 -0.496 1.00 0.00 C HETATM 406 C DAL A 34 40.254 13.908 1.121 1.00 0.00 C HETATM 407 O DAL A 34 41.170 14.675 0.829 1.00 0.00 O HETATM 0 HB3 DAL A 34 42.159 12.208 0.116 1.00 0.00 H new HETATM 0 HB2 DAL A 34 41.097 11.350 -1.024 1.00 0.00 H new HETATM 0 HA DAL A 34 39.180 12.656 -0.237 1.00 0.00 H new ATOM 412 N LEU A 35 39.369 14.153 2.084 1.00 0.00 N ATOM 413 CA LEU A 35 39.417 15.368 2.881 1.00 0.00 C ATOM 414 C LEU A 35 40.719 15.438 3.672 1.00 0.00 C ATOM 415 O LEU A 35 41.355 16.489 3.745 1.00 0.00 O ATOM 416 CB LEU A 35 38.223 15.384 3.842 1.00 0.00 C ATOM 417 CG LEU A 35 37.018 16.059 3.175 1.00 0.00 C ATOM 418 CD1 LEU A 35 37.435 17.419 2.615 1.00 0.00 C ATOM 419 CD2 LEU A 35 36.499 15.181 2.034 1.00 0.00 C ATOM 0 H LEU A 35 38.608 13.520 2.329 1.00 0.00 H new ATOM 0 HA LEU A 35 39.371 16.232 2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 35 37.965 14.365 4.131 1.00 0.00 H new ATOM 0 HB3 LEU A 35 38.488 15.917 4.755 1.00 0.00 H new ATOM 0 HG LEU A 35 36.230 16.195 3.916 1.00 0.00 H new ATOM 0 HD11 LEU A 35 36.577 17.896 2.142 1.00 0.00 H new ATOM 0 HD12 LEU A 35 37.800 18.050 3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 35 38.226 17.282 1.878 1.00 0.00 H new ATOM 0 HD21 LEU A 35 35.643 15.665 1.563 1.00 0.00 H new ATOM 0 HD22 LEU A 35 37.288 15.040 1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 35 36.196 14.212 2.430 1.00 0.00 H new ATOM 431 N LYS A 36 41.117 14.311 4.248 1.00 0.00 N ATOM 432 CA LYS A 36 42.354 14.258 5.016 1.00 0.00 C ATOM 433 C LYS A 36 43.557 14.502 4.116 1.00 0.00 C ATOM 434 O LYS A 36 44.507 15.180 4.506 1.00 0.00 O ATOM 435 CB LYS A 36 42.501 12.907 5.708 1.00 0.00 C ATOM 436 CG LYS A 36 41.497 12.818 6.855 1.00 0.00 C ATOM 437 CD LYS A 36 41.884 11.665 7.771 1.00 0.00 C ATOM 438 CE LYS A 36 41.679 10.336 7.042 1.00 0.00 C ATOM 439 NZ LYS A 36 41.810 9.214 8.014 1.00 0.00 N1+ ATOM 0 H LYS A 36 40.607 13.429 4.199 1.00 0.00 H new ATOM 0 HA LYS A 36 42.311 15.042 5.772 1.00 0.00 H new ATOM 0 HB2 LYS A 36 42.330 12.100 4.996 1.00 0.00 H new ATOM 0 HB3 LYS A 36 43.516 12.788 6.087 1.00 0.00 H new ATOM 0 HG2 LYS A 36 41.482 13.753 7.414 1.00 0.00 H new ATOM 0 HG3 LYS A 36 40.492 12.665 6.463 1.00 0.00 H new ATOM 0 HD2 LYS A 36 42.925 11.766 8.078 1.00 0.00 H new ATOM 0 HD3 LYS A 36 41.280 11.690 8.678 1.00 0.00 H new ATOM 0 HE2 LYS A 36 40.695 10.313 6.574 1.00 0.00 H new ATOM 0 HE3 LYS A 36 42.414 10.229 6.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 41.671 8.309 7.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 42.758 9.233 8.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 41.092 9.315 8.760 1.00 0.00 H new ATOM 453 N HIS A 37 43.518 13.931 2.917 1.00 0.00 N ATOM 454 CA HIS A 37 44.627 14.084 1.982 1.00 0.00 C ATOM 455 C HIS A 37 44.185 14.806 0.711 1.00 0.00 C ATOM 456 O HIS A 37 44.266 16.029 0.618 1.00 0.00 O ATOM 457 CB HIS A 37 45.185 12.705 1.625 1.00 0.00 C ATOM 458 CG HIS A 37 45.537 11.966 2.888 1.00 0.00 C ATOM 459 ND1 HIS A 37 46.770 12.099 3.506 1.00 0.00 N ATOM 460 CD2 HIS A 37 44.824 11.082 3.661 1.00 0.00 C ATOM 461 CE1 HIS A 37 46.763 11.315 4.600 1.00 0.00 C ATOM 462 NE2 HIS A 37 45.600 10.673 4.741 1.00 0.00 N ATOM 0 H HIS A 37 42.742 13.365 2.573 1.00 0.00 H new ATOM 0 HA HIS A 37 45.400 14.686 2.461 1.00 0.00 H new ATOM 0 HB2 HIS A 37 44.449 12.140 1.053 1.00 0.00 H new ATOM 0 HB3 HIS A 37 46.068 12.810 0.994 1.00 0.00 H new ATOM 0 HD2 HIS A 37 43.815 10.754 3.461 1.00 0.00 H new ATOM 0 HE1 HIS A 37 47.596 11.217 5.281 1.00 0.00 H new ATOM 0 HE2 HIS A 37 45.337 10.023 5.481 1.00 0.00 H new ATOM 470 N CYS A 38 43.720 14.034 -0.265 1.00 0.00 N ATOM 471 CA CYS A 38 43.271 14.594 -1.531 1.00 0.00 C ATOM 472 C CYS A 38 42.151 15.606 -1.308 1.00 0.00 C ATOM 473 O CYS A 38 42.205 16.308 -0.314 1.00 0.00 O ATOM 474 CB CYS A 38 42.777 13.465 -2.440 1.00 0.00 C ATOM 475 SG CYS A 38 41.036 13.121 -2.091 1.00 0.00 S ATOM 476 OXT CYS A 38 41.258 15.663 -2.137 1.00 0.00 O ATOM 0 H CYS A 38 43.645 13.019 -0.202 1.00 0.00 H new ATOM 0 HA CYS A 38 44.108 15.107 -2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 38 42.900 13.747 -3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 38 43.375 12.568 -2.279 1.00 0.00 H new TER 481 CYS A 38