USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, 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 HB2 : A 34 DAL CB : A 38 CYS SG :(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 91:sc= 0.346 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -0.289 X(o=-0.29,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N ABA A 1 17.444 -9.202 -12.381 1.00 0.00 N HETATM 2 CA ABA A 1 17.679 -8.608 -11.035 1.00 0.00 C HETATM 3 C ABA A 1 17.548 -7.093 -11.122 1.00 0.00 C HETATM 4 O ABA A 1 16.663 -6.498 -10.507 1.00 0.00 O HETATM 5 CB ABA A 1 19.084 -8.978 -10.549 1.00 0.00 C HETATM 6 CG ABA A 1 19.578 -10.220 -11.296 1.00 0.00 C HETATM 0 HN2 ABA A 1 17.493 -10.213 -12.508 1.00 0.00 H new HETATM 0 HG3 ABA A 1 19.609 -10.013 -12.366 1.00 0.00 H new HETATM 0 HG2 ABA A 1 18.900 -11.052 -11.107 1.00 0.00 H new HETATM 0 HG1 ABA A 1 20.578 -10.480 -10.948 1.00 0.00 H new HETATM 0 HB2 ABA A 1 19.768 -8.146 -10.716 1.00 0.00 H new HETATM 0 HA ABA A 1 16.942 -8.996 -10.331 1.00 0.00 H new HETATM 0 H ABA A 1 17.234 -8.598 -13.176 1.00 0.00 H new HETATM 15 N DBU A 2 18.438 -6.473 -11.890 1.00 0.00 N HETATM 16 CA DBU A 2 18.424 -5.073 -12.051 1.00 0.00 C HETATM 17 CB DBU A 2 18.821 -4.322 -13.165 1.00 0.00 C HETATM 18 CG DBU A 2 19.355 -4.900 -14.452 1.00 0.00 C HETATM 19 C DBU A 2 17.902 -4.390 -10.809 1.00 0.00 C HETATM 20 O DBU A 2 18.474 -4.539 -9.728 1.00 0.00 O HETATM 0 HG3 DBU A 2 20.261 -5.470 -14.246 1.00 0.00 H new HETATM 0 HG2 DBU A 2 18.606 -5.556 -14.895 1.00 0.00 H new HETATM 0 HG1 DBU A 2 19.585 -4.092 -15.146 1.00 0.00 H new HETATM 0 HB DBU A 2 18.738 -3.237 -13.097 1.00 0.00 H new HETATM 0 H DBU A 2 18.769 -7.070 -12.648 1.00 0.00 H new ATOM 26 N PRO A 3 16.835 -3.651 -10.925 1.00 0.00 N ATOM 27 CA PRO A 3 16.222 -2.928 -9.782 1.00 0.00 C ATOM 28 C PRO A 3 15.893 -3.865 -8.620 1.00 0.00 C ATOM 29 O PRO A 3 16.060 -3.505 -7.456 1.00 0.00 O ATOM 30 CB PRO A 3 14.948 -2.331 -10.383 1.00 0.00 C ATOM 31 CG PRO A 3 15.190 -2.250 -11.841 1.00 0.00 C ATOM 32 CD PRO A 3 16.084 -3.423 -12.166 1.00 0.00 C ATOM 0 HA PRO A 3 16.892 -2.180 -9.358 1.00 0.00 H new ATOM 0 HB2 PRO A 3 14.082 -2.956 -10.164 1.00 0.00 H new ATOM 0 HB3 PRO A 3 14.743 -1.345 -9.965 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.254 -2.303 -12.398 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.667 -1.307 -12.108 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.503 -4.301 -12.448 1.00 0.00 H new ATOM 0 HD3 PRO A 3 16.749 -3.199 -13.000 1.00 0.00 H new ATOM 40 N VAL A 4 15.423 -5.067 -8.946 1.00 0.00 N ATOM 41 CA VAL A 4 15.073 -6.043 -7.919 1.00 0.00 C ATOM 42 C VAL A 4 16.308 -6.445 -7.119 1.00 0.00 C ATOM 43 O VAL A 4 16.283 -6.467 -5.888 1.00 0.00 O ATOM 44 CB VAL A 4 14.457 -7.283 -8.569 1.00 0.00 C ATOM 45 CG1 VAL A 4 14.314 -8.391 -7.524 1.00 0.00 C ATOM 46 CG2 VAL A 4 13.077 -6.931 -9.130 1.00 0.00 C ATOM 0 H VAL A 4 15.277 -5.386 -9.904 1.00 0.00 H new ATOM 0 HA VAL A 4 14.349 -5.589 -7.242 1.00 0.00 H new ATOM 0 HB VAL A 4 15.102 -7.628 -9.377 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.875 -9.274 -7.988 1.00 0.00 H new ATOM 0 HG12 VAL A 4 15.296 -8.642 -7.123 1.00 0.00 H new ATOM 0 HG13 VAL A 4 13.669 -8.047 -6.715 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.637 -7.814 -9.594 1.00 0.00 H new ATOM 0 HG22 VAL A 4 12.433 -6.586 -8.321 1.00 0.00 H new ATOM 0 HG23 VAL A 4 13.178 -6.142 -9.875 1.00 0.00 H new ATOM 56 N CYS A 5 17.390 -6.759 -7.826 1.00 0.00 N ATOM 57 CA CYS A 5 18.633 -7.152 -7.171 1.00 0.00 C ATOM 58 C CYS A 5 19.262 -5.965 -6.452 1.00 0.00 C ATOM 59 O CYS A 5 19.753 -6.095 -5.330 1.00 0.00 O ATOM 60 CB CYS A 5 19.616 -7.713 -8.199 1.00 0.00 C ATOM 61 SG CYS A 5 19.030 -9.327 -8.774 1.00 0.00 S ATOM 0 H CYS A 5 17.431 -6.749 -8.845 1.00 0.00 H new ATOM 0 HA CYS A 5 18.402 -7.923 -6.436 1.00 0.00 H new ATOM 0 HB2 CYS A 5 19.710 -7.027 -9.041 1.00 0.00 H new ATOM 0 HB3 CYS A 5 20.607 -7.811 -7.755 1.00 0.00 H new ATOM 66 N ALA A 6 19.245 -4.808 -7.104 1.00 0.00 N ATOM 67 CA ALA A 6 19.819 -3.602 -6.519 1.00 0.00 C ATOM 68 C ALA A 6 19.056 -3.199 -5.259 1.00 0.00 C ATOM 69 O ALA A 6 19.657 -2.799 -4.262 1.00 0.00 O ATOM 70 CB ALA A 6 19.774 -2.459 -7.533 1.00 0.00 C ATOM 0 H ALA A 6 18.843 -4.680 -8.032 1.00 0.00 H new ATOM 0 HA ALA A 6 20.855 -3.809 -6.250 1.00 0.00 H new ATOM 0 HB1 ALA A 6 20.204 -1.561 -7.089 1.00 0.00 H new ATOM 0 HB2 ALA A 6 20.346 -2.736 -8.419 1.00 0.00 H new ATOM 0 HB3 ALA A 6 18.740 -2.264 -7.815 1.00 0.00 H new ATOM 76 N VAL A 7 17.730 -3.308 -5.310 1.00 0.00 N ATOM 77 CA VAL A 7 16.899 -2.958 -4.168 1.00 0.00 C ATOM 78 C VAL A 7 17.145 -3.915 -3.007 1.00 0.00 C ATOM 79 O VAL A 7 17.271 -3.492 -1.858 1.00 0.00 O ATOM 80 CB VAL A 7 15.425 -2.999 -4.569 1.00 0.00 C ATOM 81 CG1 VAL A 7 14.557 -2.908 -3.319 1.00 0.00 C ATOM 82 CG2 VAL A 7 15.112 -1.816 -5.489 1.00 0.00 C ATOM 0 H VAL A 7 17.213 -3.634 -6.127 1.00 0.00 H new ATOM 0 HA VAL A 7 17.160 -1.950 -3.846 1.00 0.00 H new ATOM 0 HB VAL A 7 15.218 -3.933 -5.092 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.505 -2.937 -3.604 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.778 -3.748 -2.661 1.00 0.00 H new ATOM 0 HG13 VAL A 7 14.766 -1.974 -2.798 1.00 0.00 H new ATOM 0 HG21 VAL A 7 14.061 -1.846 -5.775 1.00 0.00 H new ATOM 0 HG22 VAL A 7 15.320 -0.883 -4.965 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.733 -1.876 -6.383 1.00 0.00 H new ATOM 92 N ALA A 8 17.211 -5.206 -3.315 1.00 0.00 N ATOM 93 CA ALA A 8 17.440 -6.215 -2.286 1.00 0.00 C ATOM 94 C ALA A 8 18.809 -6.026 -1.643 1.00 0.00 C ATOM 95 O ALA A 8 18.966 -6.189 -0.433 1.00 0.00 O ATOM 96 CB ALA A 8 17.350 -7.614 -2.899 1.00 0.00 C ATOM 0 H ALA A 8 17.110 -5.577 -4.260 1.00 0.00 H new ATOM 0 HA ALA A 8 16.674 -6.104 -1.518 1.00 0.00 H new ATOM 0 HB1 ALA A 8 17.522 -8.362 -2.125 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.360 -7.759 -3.330 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.104 -7.719 -3.679 1.00 0.00 H new ATOM 102 N ALA A 9 19.798 -5.680 -2.462 1.00 0.00 N ATOM 103 CA ALA A 9 21.152 -5.469 -1.961 1.00 0.00 C ATOM 104 C ALA A 9 21.189 -4.285 -1.000 1.00 0.00 C ATOM 105 O ALA A 9 21.912 -4.306 -0.003 1.00 0.00 O ATOM 106 CB ALA A 9 22.107 -5.212 -3.128 1.00 0.00 C ATOM 0 H ALA A 9 19.689 -5.541 -3.467 1.00 0.00 H new ATOM 0 HA ALA A 9 21.465 -6.366 -1.427 1.00 0.00 H new ATOM 0 HB1 ALA A 9 23.115 -5.056 -2.745 1.00 0.00 H new ATOM 0 HB2 ALA A 9 22.103 -6.072 -3.798 1.00 0.00 H new ATOM 0 HB3 ALA A 9 21.784 -4.325 -3.674 1.00 0.00 H new HETATM 112 N DBU A 10 20.407 -3.256 -1.306 1.00 0.00 N HETATM 113 CA DBU A 10 20.356 -2.105 -0.493 1.00 0.00 C HETATM 114 CB DBU A 10 20.906 -0.839 -0.732 1.00 0.00 C HETATM 115 CG DBU A 10 21.692 -0.456 -1.961 1.00 0.00 C HETATM 116 C DBU A 10 19.583 -2.386 0.772 1.00 0.00 C HETATM 117 O DBU A 10 20.084 -2.220 1.886 1.00 0.00 O HETATM 0 HG3 DBU A 10 22.575 -1.090 -2.040 1.00 0.00 H new HETATM 0 HG2 DBU A 10 21.070 -0.588 -2.846 1.00 0.00 H new HETATM 0 HG1 DBU A 10 21.999 0.587 -1.886 1.00 0.00 H new HETATM 0 HB DBU A 10 20.754 -0.072 0.028 1.00 0.00 H new ATOM 123 N ALA A 11 18.338 -2.820 0.599 1.00 0.00 N ATOM 124 CA ALA A 11 17.483 -3.127 1.739 1.00 0.00 C ATOM 125 C ALA A 11 18.096 -4.240 2.585 1.00 0.00 C ATOM 126 O ALA A 11 18.115 -4.159 3.813 1.00 0.00 O ATOM 127 CB ALA A 11 16.100 -3.560 1.249 1.00 0.00 C ATOM 0 H ALA A 11 17.902 -2.966 -0.312 1.00 0.00 H new ATOM 0 HA ALA A 11 17.389 -2.231 2.352 1.00 0.00 H new ATOM 0 HB1 ALA A 11 15.466 -3.788 2.105 1.00 0.00 H new ATOM 0 HB2 ALA A 11 15.651 -2.754 0.669 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.197 -4.447 0.623 1.00 0.00 H new ATOM 133 N ALA A 12 18.596 -5.275 1.920 1.00 0.00 N ATOM 134 CA ALA A 12 19.210 -6.396 2.621 1.00 0.00 C ATOM 135 C ALA A 12 20.485 -5.952 3.332 1.00 0.00 C ATOM 136 O ALA A 12 20.778 -6.400 4.440 1.00 0.00 O ATOM 137 CB ALA A 12 19.538 -7.517 1.633 1.00 0.00 C ATOM 0 H ALA A 12 18.589 -5.361 0.904 1.00 0.00 H new ATOM 0 HA ALA A 12 18.503 -6.764 3.364 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.996 -8.350 2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 12 18.622 -7.856 1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 12 20.230 -7.145 0.878 1.00 0.00 H new ATOM 143 N ALA A 13 21.241 -5.070 2.685 1.00 0.00 N ATOM 144 CA ALA A 13 22.485 -4.575 3.265 1.00 0.00 C ATOM 145 C ALA A 13 22.210 -3.807 4.555 1.00 0.00 C ATOM 146 O ALA A 13 22.950 -3.930 5.534 1.00 0.00 O ATOM 147 CB ALA A 13 23.194 -3.657 2.265 1.00 0.00 C ATOM 0 H ALA A 13 21.017 -4.686 1.767 1.00 0.00 H new ATOM 0 HA ALA A 13 23.122 -5.429 3.495 1.00 0.00 H new ATOM 0 HB1 ALA A 13 24.122 -3.290 2.703 1.00 0.00 H new ATOM 0 HB2 ALA A 13 23.417 -4.214 1.355 1.00 0.00 H new ATOM 0 HB3 ALA A 13 22.548 -2.813 2.024 1.00 0.00 H new ATOM 153 N ALA A 14 21.142 -3.016 4.549 1.00 0.00 N ATOM 154 CA ALA A 14 20.776 -2.233 5.723 1.00 0.00 C ATOM 155 C ALA A 14 20.399 -3.148 6.886 1.00 0.00 C ATOM 156 O ALA A 14 20.684 -2.842 8.043 1.00 0.00 O ATOM 157 CB ALA A 14 19.607 -1.306 5.393 1.00 0.00 C ATOM 0 H ALA A 14 20.519 -2.901 3.750 1.00 0.00 H new ATOM 0 HA ALA A 14 21.637 -1.633 6.017 1.00 0.00 H new ATOM 0 HB1 ALA A 14 19.342 -0.726 6.277 1.00 0.00 H new ATOM 0 HB2 ALA A 14 19.895 -0.630 4.588 1.00 0.00 H new ATOM 0 HB3 ALA A 14 18.749 -1.900 5.078 1.00 0.00 H new HETATM 162 N DHA A 15 19.750 -4.266 6.573 1.00 0.00 N HETATM 163 CA DHA A 15 19.354 -5.181 7.574 1.00 0.00 C HETATM 164 CB DHA A 15 18.319 -6.122 7.535 1.00 0.00 C HETATM 165 C DHA A 15 20.227 -5.036 8.800 1.00 0.00 C HETATM 166 O DHA A 15 19.753 -4.749 9.901 1.00 0.00 O HETATM 0 HB2 DHA A 15 18.134 -6.764 8.396 1.00 0.00 H new HETATM 0 HB1 DHA A 15 17.698 -6.213 6.644 1.00 0.00 H new HETATM 0 H DHA A 15 19.255 -4.239 5.682 1.00 0.00 H new ATOM 170 N ALA A 16 21.525 -5.233 8.601 1.00 0.00 N ATOM 171 CA ALA A 16 22.485 -5.113 9.693 1.00 0.00 C ATOM 172 C ALA A 16 23.043 -3.695 9.775 1.00 0.00 C ATOM 173 O ALA A 16 23.064 -3.085 10.842 1.00 0.00 O ATOM 174 CB ALA A 16 23.632 -6.104 9.496 1.00 0.00 C ATOM 0 H ALA A 16 21.936 -5.475 7.699 1.00 0.00 H new ATOM 0 HA ALA A 16 21.967 -5.338 10.625 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.343 -6.006 10.317 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.236 -7.120 9.478 1.00 0.00 H new ATOM 0 HB3 ALA A 16 24.136 -5.894 8.553 1.00 0.00 H new ATOM 180 N ALA A 17 23.504 -3.179 8.637 1.00 0.00 N ATOM 181 CA ALA A 17 24.073 -1.833 8.594 1.00 0.00 C ATOM 182 C ALA A 17 23.043 -0.790 9.014 1.00 0.00 C ATOM 183 O ALA A 17 23.319 0.066 9.858 1.00 0.00 O ATOM 184 CB ALA A 17 24.563 -1.525 7.179 1.00 0.00 C ATOM 0 H ALA A 17 23.495 -3.666 7.741 1.00 0.00 H new ATOM 0 HA ALA A 17 24.909 -1.793 9.292 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.986 -0.521 7.151 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.326 -2.249 6.893 1.00 0.00 H new ATOM 0 HB3 ALA A 17 23.726 -1.585 6.483 1.00 0.00 H new ATOM 190 N CYS A 18 21.856 -0.868 8.428 1.00 0.00 N ATOM 191 CA CYS A 18 20.789 0.070 8.751 1.00 0.00 C ATOM 192 C CYS A 18 20.415 -0.032 10.224 1.00 0.00 C ATOM 193 O CYS A 18 20.137 0.976 10.874 1.00 0.00 O ATOM 194 CB CYS A 18 19.560 -0.224 7.888 1.00 0.00 C ATOM 195 SG CYS A 18 19.875 0.300 6.183 1.00 0.00 S ATOM 0 H CYS A 18 21.608 -1.568 7.729 1.00 0.00 H new ATOM 0 HA CYS A 18 21.143 1.081 8.548 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.330 -1.289 7.915 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.690 0.300 8.285 1.00 0.00 H new ATOM 200 N GLY A 19 20.412 -1.252 10.747 1.00 0.00 N ATOM 201 CA GLY A 19 20.073 -1.471 12.150 1.00 0.00 C ATOM 202 C GLY A 19 21.284 -1.232 13.045 1.00 0.00 C ATOM 203 O GLY A 19 21.302 -0.298 13.846 1.00 0.00 O ATOM 0 H GLY A 19 20.638 -2.100 10.227 1.00 0.00 H new ATOM 0 HA2 GLY A 19 19.263 -0.803 12.441 1.00 0.00 H new ATOM 0 HA3 GLY A 19 19.710 -2.490 12.286 1.00 0.00 H new ATOM 207 N TRP A 20 22.297 -2.080 12.902 1.00 0.00 N ATOM 208 CA TRP A 20 23.510 -1.948 13.700 1.00 0.00 C ATOM 209 C TRP A 20 24.161 -0.584 13.481 1.00 0.00 C ATOM 210 O TRP A 20 24.665 0.027 14.422 1.00 0.00 O ATOM 211 CB TRP A 20 24.501 -3.055 13.328 1.00 0.00 C ATOM 212 CG TRP A 20 24.062 -4.350 13.935 1.00 0.00 C ATOM 213 CD1 TRP A 20 22.830 -4.895 13.809 1.00 0.00 C ATOM 214 CD2 TRP A 20 24.830 -5.274 14.758 1.00 0.00 C ATOM 215 NE1 TRP A 20 22.800 -6.092 14.508 1.00 0.00 N ATOM 216 CE2 TRP A 20 24.000 -6.364 15.104 1.00 0.00 C ATOM 217 CE3 TRP A 20 26.149 -5.275 15.236 1.00 0.00 C ATOM 218 CZ2 TRP A 20 24.452 -7.413 15.888 1.00 0.00 C ATOM 219 CZ3 TRP A 20 26.610 -6.336 16.030 1.00 0.00 C ATOM 220 CH2 TRP A 20 25.755 -7.402 16.352 1.00 0.00 C ATOM 0 H TRP A 20 22.303 -2.861 12.246 1.00 0.00 H new ATOM 0 HA TRP A 20 23.238 -2.038 14.752 1.00 0.00 H new ATOM 0 HB2 TRP A 20 24.562 -3.153 12.244 1.00 0.00 H new ATOM 0 HB3 TRP A 20 25.499 -2.797 13.681 1.00 0.00 H new ATOM 0 HD1 TRP A 20 22.006 -4.468 13.256 1.00 0.00 H new ATOM 0 HE1 TRP A 20 21.981 -6.697 14.570 1.00 0.00 H new ATOM 0 HE3 TRP A 20 26.811 -4.457 14.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 23.793 -8.232 16.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 27.626 -6.333 16.395 1.00 0.00 H new ATOM 0 HH2 TRP A 20 26.116 -8.216 16.964 1.00 0.00 H new ATOM 231 N VAL A 21 24.144 -0.111 12.236 1.00 0.00 N ATOM 232 CA VAL A 21 24.733 1.175 11.909 1.00 0.00 C ATOM 233 C VAL A 21 25.998 1.410 12.721 1.00 0.00 C ATOM 234 O VAL A 21 26.268 2.530 13.153 1.00 0.00 O ATOM 235 CB VAL A 21 23.730 2.284 12.189 1.00 0.00 C ATOM 236 CG1 VAL A 21 23.388 2.310 13.679 1.00 0.00 C ATOM 237 CG2 VAL A 21 24.332 3.619 11.779 1.00 0.00 C ATOM 0 H VAL A 21 23.729 -0.601 11.444 1.00 0.00 H new ATOM 0 HA VAL A 21 24.995 1.178 10.851 1.00 0.00 H new ATOM 0 HB VAL A 21 22.819 2.102 11.618 1.00 0.00 H new ATOM 0 HG11 VAL A 21 22.669 3.106 13.874 1.00 0.00 H new ATOM 0 HG12 VAL A 21 22.956 1.352 13.970 1.00 0.00 H new ATOM 0 HG13 VAL A 21 24.294 2.490 14.257 1.00 0.00 H new ATOM 0 HG21 VAL A 21 23.617 4.417 11.978 1.00 0.00 H new ATOM 0 HG22 VAL A 21 25.243 3.798 12.350 1.00 0.00 H new ATOM 0 HG23 VAL A 21 24.568 3.600 10.715 1.00 0.00 H new ATOM 247 N GLY A 22 26.771 0.349 12.921 1.00 0.00 N ATOM 248 CA GLY A 22 28.010 0.453 13.679 1.00 0.00 C ATOM 249 C GLY A 22 29.023 1.316 12.935 1.00 0.00 C ATOM 250 O GLY A 22 30.175 1.433 13.352 1.00 0.00 O ATOM 0 H GLY A 22 26.563 -0.586 12.571 1.00 0.00 H new ATOM 0 HA2 GLY A 22 27.808 0.884 14.660 1.00 0.00 H new ATOM 0 HA3 GLY A 22 28.425 -0.541 13.847 1.00 0.00 H new ATOM 254 N GLY A 23 28.587 1.917 11.829 1.00 0.00 N ATOM 255 CA GLY A 23 29.473 2.766 11.036 1.00 0.00 C ATOM 256 C GLY A 23 28.797 4.088 10.695 1.00 0.00 C ATOM 257 O GLY A 23 29.147 4.744 9.711 1.00 0.00 O ATOM 0 H GLY A 23 27.638 1.833 11.465 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.393 2.955 11.589 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.753 2.249 10.118 1.00 0.00 H new ATOM 261 N GLY A 24 27.821 4.472 11.511 1.00 0.00 N ATOM 262 CA GLY A 24 27.100 5.718 11.288 1.00 0.00 C ATOM 263 C GLY A 24 26.219 5.623 10.049 1.00 0.00 C ATOM 264 O GLY A 24 25.590 6.604 9.658 1.00 0.00 O ATOM 0 H GLY A 24 27.513 3.942 12.327 1.00 0.00 H new ATOM 0 HA2 GLY A 24 26.486 5.948 12.159 1.00 0.00 H new ATOM 0 HA3 GLY A 24 27.809 6.537 11.173 1.00 0.00 H new ATOM 268 N ILE A 25 26.180 4.438 9.437 1.00 0.00 N ATOM 269 CA ILE A 25 25.384 4.229 8.240 1.00 0.00 C ATOM 270 C ILE A 25 25.985 4.977 7.053 1.00 0.00 C ATOM 271 O ILE A 25 26.159 4.415 5.970 1.00 0.00 O ATOM 272 CB ILE A 25 23.949 4.696 8.485 1.00 0.00 C ATOM 273 CG1 ILE A 25 22.986 3.610 8.009 1.00 0.00 C ATOM 274 CG2 ILE A 25 23.676 5.997 7.720 1.00 0.00 C ATOM 275 CD1 ILE A 25 22.828 3.689 6.486 1.00 0.00 C ATOM 0 H ILE A 25 26.691 3.614 9.754 1.00 0.00 H new ATOM 0 HA ILE A 25 25.380 3.164 8.006 1.00 0.00 H new ATOM 0 HB ILE A 25 23.806 4.880 9.550 1.00 0.00 H new ATOM 0 HG12 ILE A 25 23.361 2.627 8.295 1.00 0.00 H new ATOM 0 HG13 ILE A 25 22.016 3.734 8.492 1.00 0.00 H new ATOM 0 HG21 ILE A 25 22.651 6.318 7.903 1.00 0.00 H new ATOM 0 HG22 ILE A 25 24.365 6.770 8.060 1.00 0.00 H new ATOM 0 HG23 ILE A 25 23.818 5.828 6.653 1.00 0.00 H new ATOM 0 HD11 ILE A 25 22.140 2.913 6.151 1.00 0.00 H new ATOM 0 HD12 ILE A 25 22.433 4.667 6.211 1.00 0.00 H new ATOM 0 HD13 ILE A 25 23.798 3.544 6.011 1.00 0.00 H new ATOM 287 N PHE A 26 26.290 6.250 7.267 1.00 0.00 N ATOM 288 CA PHE A 26 26.861 7.076 6.218 1.00 0.00 C ATOM 289 C PHE A 26 28.241 6.560 5.827 1.00 0.00 C ATOM 290 O PHE A 26 28.655 6.686 4.675 1.00 0.00 O ATOM 291 CB PHE A 26 26.968 8.532 6.687 1.00 0.00 C ATOM 292 CG PHE A 26 25.972 9.382 5.934 1.00 0.00 C ATOM 293 CD1 PHE A 26 24.621 9.370 6.296 1.00 0.00 C ATOM 294 CD2 PHE A 26 26.404 10.187 4.872 1.00 0.00 C ATOM 295 CE1 PHE A 26 23.700 10.159 5.594 1.00 0.00 C ATOM 296 CE2 PHE A 26 25.485 10.975 4.170 1.00 0.00 C ATOM 297 CZ PHE A 26 24.134 10.962 4.532 1.00 0.00 C ATOM 0 H PHE A 26 26.151 6.730 8.156 1.00 0.00 H new ATOM 0 HA PHE A 26 26.205 7.028 5.349 1.00 0.00 H new ATOM 0 HB2 PHE A 26 26.778 8.594 7.758 1.00 0.00 H new ATOM 0 HB3 PHE A 26 27.979 8.905 6.521 1.00 0.00 H new ATOM 0 HD1 PHE A 26 24.288 8.752 7.117 1.00 0.00 H new ATOM 0 HD2 PHE A 26 27.448 10.199 4.595 1.00 0.00 H new ATOM 0 HE1 PHE A 26 22.656 10.148 5.872 1.00 0.00 H new ATOM 0 HE2 PHE A 26 25.819 11.593 3.349 1.00 0.00 H new ATOM 0 HZ PHE A 26 23.425 11.572 3.992 1.00 0.00 H new ATOM 307 N THR A 27 28.953 5.988 6.794 1.00 0.00 N ATOM 308 CA THR A 27 30.285 5.463 6.528 1.00 0.00 C ATOM 309 C THR A 27 30.220 4.321 5.519 1.00 0.00 C ATOM 310 O THR A 27 30.955 4.310 4.532 1.00 0.00 O ATOM 311 CB THR A 27 30.912 4.961 7.833 1.00 0.00 C ATOM 312 OG1 THR A 27 30.793 5.966 8.830 1.00 0.00 O ATOM 313 CG2 THR A 27 32.387 4.636 7.606 1.00 0.00 C ATOM 0 H THR A 27 28.634 5.878 7.756 1.00 0.00 H new ATOM 0 HA THR A 27 30.897 6.263 6.112 1.00 0.00 H new ATOM 0 HB THR A 27 30.394 4.060 8.160 1.00 0.00 H new ATOM 0 HG1 THR A 27 29.958 5.837 9.327 1.00 0.00 H new ATOM 0 HG21 THR A 27 32.828 4.280 8.537 1.00 0.00 H new ATOM 0 HG22 THR A 27 32.476 3.863 6.843 1.00 0.00 H new ATOM 0 HG23 THR A 27 32.911 5.533 7.276 1.00 0.00 H new ATOM 321 N GLY A 28 29.331 3.362 5.771 1.00 0.00 N ATOM 322 CA GLY A 28 29.178 2.224 4.872 1.00 0.00 C ATOM 323 C GLY A 28 28.568 2.660 3.544 1.00 0.00 C ATOM 324 O GLY A 28 29.042 2.273 2.476 1.00 0.00 O ATOM 0 H GLY A 28 28.712 3.351 6.582 1.00 0.00 H new ATOM 0 HA2 GLY A 28 30.149 1.761 4.696 1.00 0.00 H new ATOM 0 HA3 GLY A 28 28.544 1.470 5.338 1.00 0.00 H new ATOM 328 N VAL A 29 27.518 3.476 3.619 1.00 0.00 N ATOM 329 CA VAL A 29 26.852 3.968 2.423 1.00 0.00 C ATOM 330 C VAL A 29 27.785 4.878 1.630 1.00 0.00 C ATOM 331 O VAL A 29 27.855 4.794 0.406 1.00 0.00 O ATOM 332 CB VAL A 29 25.584 4.729 2.808 1.00 0.00 C ATOM 333 CG1 VAL A 29 25.037 5.452 1.583 1.00 0.00 C ATOM 334 CG2 VAL A 29 24.535 3.744 3.327 1.00 0.00 C ATOM 0 H VAL A 29 27.114 3.808 4.495 1.00 0.00 H new ATOM 0 HA VAL A 29 26.582 3.116 1.799 1.00 0.00 H new ATOM 0 HB VAL A 29 25.818 5.455 3.587 1.00 0.00 H new ATOM 0 HG11 VAL A 29 24.132 5.996 1.855 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.784 6.153 1.211 1.00 0.00 H new ATOM 0 HG13 VAL A 29 24.803 4.725 0.806 1.00 0.00 H new ATOM 0 HG21 VAL A 29 23.631 4.287 3.602 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.300 3.018 2.548 1.00 0.00 H new ATOM 0 HG23 VAL A 29 24.926 3.224 4.202 1.00 0.00 H new HETATM 344 N DBU A 30 28.494 5.750 2.341 1.00 0.00 N HETATM 345 CA DBU A 30 29.391 6.647 1.723 1.00 0.00 C HETATM 346 CB DBU A 30 29.255 8.030 1.548 1.00 0.00 C HETATM 347 CG DBU A 30 28.071 8.847 2.007 1.00 0.00 C HETATM 348 C DBU A 30 30.619 5.920 1.227 1.00 0.00 C HETATM 349 O DBU A 30 31.126 6.193 0.138 1.00 0.00 O HETATM 0 HG3 DBU A 30 27.166 8.481 1.522 1.00 0.00 H new HETATM 0 HG2 DBU A 30 27.964 8.758 3.088 1.00 0.00 H new HETATM 0 HG1 DBU A 30 28.226 9.893 1.743 1.00 0.00 H new HETATM 0 HB DBU A 30 30.065 8.556 1.042 1.00 0.00 H new ATOM 355 N VAL A 31 31.105 4.982 2.035 1.00 0.00 N ATOM 356 CA VAL A 31 32.280 4.206 1.671 1.00 0.00 C ATOM 357 C VAL A 31 31.996 3.334 0.452 1.00 0.00 C ATOM 358 O VAL A 31 32.809 3.257 -0.468 1.00 0.00 O ATOM 359 CB VAL A 31 32.706 3.329 2.847 1.00 0.00 C ATOM 360 CG1 VAL A 31 33.664 2.250 2.351 1.00 0.00 C ATOM 361 CG2 VAL A 31 33.417 4.191 3.894 1.00 0.00 C ATOM 0 H VAL A 31 30.703 4.744 2.942 1.00 0.00 H new ATOM 0 HA VAL A 31 33.086 4.896 1.422 1.00 0.00 H new ATOM 0 HB VAL A 31 31.826 2.864 3.292 1.00 0.00 H new ATOM 0 HG11 VAL A 31 33.970 1.622 3.188 1.00 0.00 H new ATOM 0 HG12 VAL A 31 33.164 1.637 1.601 1.00 0.00 H new ATOM 0 HG13 VAL A 31 34.543 2.719 1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 31 33.721 3.566 4.734 1.00 0.00 H new ATOM 0 HG22 VAL A 31 34.297 4.653 3.448 1.00 0.00 H new ATOM 0 HG23 VAL A 31 32.739 4.968 4.247 1.00 0.00 H new ATOM 371 N VAL A 32 30.841 2.674 0.455 1.00 0.00 N ATOM 372 CA VAL A 32 30.468 1.808 -0.654 1.00 0.00 C ATOM 373 C VAL A 32 30.341 2.611 -1.946 1.00 0.00 C ATOM 374 O VAL A 32 30.819 2.189 -2.999 1.00 0.00 O ATOM 375 CB VAL A 32 29.138 1.113 -0.342 1.00 0.00 C ATOM 376 CG1 VAL A 32 27.976 1.969 -0.850 1.00 0.00 C ATOM 377 CG2 VAL A 32 29.105 -0.250 -1.030 1.00 0.00 C ATOM 0 H VAL A 32 30.154 2.723 1.207 1.00 0.00 H new ATOM 0 HA VAL A 32 31.248 1.058 -0.788 1.00 0.00 H new ATOM 0 HB VAL A 32 29.043 0.981 0.736 1.00 0.00 H new ATOM 0 HG11 VAL A 32 27.032 1.471 -0.626 1.00 0.00 H new ATOM 0 HG12 VAL A 32 27.999 2.942 -0.359 1.00 0.00 H new ATOM 0 HG13 VAL A 32 28.068 2.105 -1.928 1.00 0.00 H new ATOM 0 HG21 VAL A 32 28.160 -0.746 -0.809 1.00 0.00 H new ATOM 0 HG22 VAL A 32 29.202 -0.116 -2.107 1.00 0.00 H new ATOM 0 HG23 VAL A 32 29.930 -0.862 -0.665 1.00 0.00 H new ATOM 387 N VAL A 33 29.694 3.769 -1.855 1.00 0.00 N ATOM 388 CA VAL A 33 29.510 4.626 -3.021 1.00 0.00 C ATOM 389 C VAL A 33 30.851 5.135 -3.522 1.00 0.00 C ATOM 390 O VAL A 33 31.107 5.148 -4.725 1.00 0.00 O ATOM 391 CB VAL A 33 28.610 5.806 -2.662 1.00 0.00 C ATOM 392 CG1 VAL A 33 27.201 5.302 -2.342 1.00 0.00 C ATOM 393 CG2 VAL A 33 29.180 6.530 -1.442 1.00 0.00 C ATOM 0 H VAL A 33 29.291 4.134 -0.992 1.00 0.00 H new ATOM 0 HA VAL A 33 29.039 4.042 -3.812 1.00 0.00 H new ATOM 0 HB VAL A 33 28.565 6.494 -3.506 1.00 0.00 H new ATOM 0 HG11 VAL A 33 26.562 6.147 -2.086 1.00 0.00 H new ATOM 0 HG12 VAL A 33 26.792 4.788 -3.212 1.00 0.00 H new ATOM 0 HG13 VAL A 33 27.244 4.612 -1.500 1.00 0.00 H new ATOM 0 HG21 VAL A 33 28.537 7.372 -1.186 1.00 0.00 H new ATOM 0 HG22 VAL A 33 29.228 5.840 -0.599 1.00 0.00 H new ATOM 0 HG23 VAL A 33 30.182 6.894 -1.670 1.00 0.00 H new HETATM 403 N DAL A 34 31.706 5.543 -2.595 1.00 0.00 N HETATM 404 CA DAL A 34 33.020 6.035 -2.969 1.00 0.00 C HETATM 405 CB DAL A 34 32.885 7.408 -3.647 1.00 0.00 C HETATM 406 C DAL A 34 33.700 5.023 -3.891 1.00 0.00 C HETATM 407 O DAL A 34 34.176 5.350 -4.967 1.00 0.00 O HETATM 0 HB3 DAL A 34 32.267 7.314 -4.540 1.00 0.00 H new HETATM 0 HA DAL A 34 33.639 6.157 -2.080 1.00 0.00 H new ATOM 412 N LEU A 35 33.743 3.774 -3.455 1.00 0.00 N ATOM 413 CA LEU A 35 34.368 2.732 -4.249 1.00 0.00 C ATOM 414 C LEU A 35 33.855 2.781 -5.686 1.00 0.00 C ATOM 415 O LEU A 35 34.405 2.124 -6.571 1.00 0.00 O ATOM 416 CB LEU A 35 34.060 1.367 -3.635 1.00 0.00 C ATOM 417 CG LEU A 35 34.873 0.287 -4.347 1.00 0.00 C ATOM 418 CD1 LEU A 35 36.360 0.583 -4.171 1.00 0.00 C ATOM 419 CD2 LEU A 35 34.552 -1.079 -3.734 1.00 0.00 C ATOM 0 H LEU A 35 33.356 3.461 -2.565 1.00 0.00 H new ATOM 0 HA LEU A 35 35.446 2.892 -4.257 1.00 0.00 H new ATOM 0 HB2 LEU A 35 34.299 1.374 -2.571 1.00 0.00 H new ATOM 0 HB3 LEU A 35 32.995 1.150 -3.721 1.00 0.00 H new ATOM 0 HG LEU A 35 34.622 0.278 -5.408 1.00 0.00 H new ATOM 0 HD11 LEU A 35 36.946 -0.184 -4.677 1.00 0.00 H new ATOM 0 HD12 LEU A 35 36.590 1.558 -4.601 1.00 0.00 H new ATOM 0 HD13 LEU A 35 36.607 0.587 -3.109 1.00 0.00 H new ATOM 0 HD21 LEU A 35 35.131 -1.851 -4.241 1.00 0.00 H new ATOM 0 HD22 LEU A 35 34.807 -1.071 -2.674 1.00 0.00 H new ATOM 0 HD23 LEU A 35 33.489 -1.289 -3.850 1.00 0.00 H new ATOM 431 N LYS A 36 32.794 3.557 -5.912 1.00 0.00 N ATOM 432 CA LYS A 36 32.223 3.674 -7.246 1.00 0.00 C ATOM 433 C LYS A 36 32.651 4.977 -7.916 1.00 0.00 C ATOM 434 O LYS A 36 33.165 4.970 -9.036 1.00 0.00 O ATOM 435 CB LYS A 36 30.699 3.629 -7.158 1.00 0.00 C ATOM 436 CG LYS A 36 30.264 2.323 -6.491 1.00 0.00 C ATOM 437 CD LYS A 36 30.726 1.138 -7.340 1.00 0.00 C ATOM 438 CE LYS A 36 30.297 -0.168 -6.669 1.00 0.00 C ATOM 439 NZ LYS A 36 30.737 -1.322 -7.504 1.00 0.00 N1+ ATOM 0 H LYS A 36 32.320 4.106 -5.195 1.00 0.00 H new ATOM 0 HA LYS A 36 32.588 2.840 -7.846 1.00 0.00 H new ATOM 0 HB2 LYS A 36 30.332 4.481 -6.586 1.00 0.00 H new ATOM 0 HB3 LYS A 36 30.264 3.703 -8.155 1.00 0.00 H new ATOM 0 HG2 LYS A 36 30.689 2.254 -5.490 1.00 0.00 H new ATOM 0 HG3 LYS A 36 29.180 2.303 -6.379 1.00 0.00 H new ATOM 0 HD2 LYS A 36 30.297 1.204 -8.340 1.00 0.00 H new ATOM 0 HD3 LYS A 36 31.810 1.161 -7.456 1.00 0.00 H new ATOM 0 HE2 LYS A 36 30.734 -0.238 -5.673 1.00 0.00 H new ATOM 0 HE3 LYS A 36 29.214 -0.187 -6.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 30.446 -2.211 -7.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 30.300 -1.256 -8.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 31.772 -1.306 -7.601 1.00 0.00 H new ATOM 453 N HIS A 37 32.423 6.092 -7.231 1.00 0.00 N ATOM 454 CA HIS A 37 32.779 7.401 -7.776 1.00 0.00 C ATOM 455 C HIS A 37 34.079 7.927 -7.165 1.00 0.00 C ATOM 456 O HIS A 37 34.683 8.872 -7.677 1.00 0.00 O ATOM 457 CB HIS A 37 31.649 8.394 -7.499 1.00 0.00 C ATOM 458 CG HIS A 37 30.329 7.777 -7.884 1.00 0.00 C ATOM 459 ND1 HIS A 37 29.766 7.955 -9.138 1.00 0.00 N ATOM 460 CD2 HIS A 37 29.448 6.983 -7.189 1.00 0.00 C ATOM 461 CE1 HIS A 37 28.599 7.285 -9.158 1.00 0.00 C ATOM 462 NE2 HIS A 37 28.358 6.674 -7.996 1.00 0.00 N ATOM 0 H HIS A 37 31.997 6.119 -6.305 1.00 0.00 H new ATOM 0 HA HIS A 37 32.928 7.291 -8.850 1.00 0.00 H new ATOM 0 HB2 HIS A 37 31.641 8.666 -6.444 1.00 0.00 H new ATOM 0 HB3 HIS A 37 31.811 9.312 -8.064 1.00 0.00 H new ATOM 0 HD2 HIS A 37 29.582 6.650 -6.171 1.00 0.00 H new ATOM 0 HE1 HIS A 37 27.938 7.246 -10.011 1.00 0.00 H new ATOM 0 HE2 HIS A 37 27.549 6.103 -7.752 1.00 0.00 H new ATOM 470 N CYS A 38 34.504 7.310 -6.072 1.00 0.00 N ATOM 471 CA CYS A 38 35.724 7.712 -5.391 1.00 0.00 C ATOM 472 C CYS A 38 36.921 6.952 -5.950 1.00 0.00 C ATOM 473 O CYS A 38 36.772 5.773 -6.229 1.00 0.00 O ATOM 474 CB CYS A 38 35.606 7.437 -3.887 1.00 0.00 C ATOM 475 SG CYS A 38 34.287 8.460 -3.186 1.00 0.00 S ATOM 476 OXT CYS A 38 37.968 7.561 -6.092 1.00 0.00 O ATOM 0 H CYS A 38 34.019 6.525 -5.637 1.00 0.00 H new ATOM 0 HA CYS A 38 35.870 8.780 -5.554 1.00 0.00 H new ATOM 0 HB2 CYS A 38 35.392 6.382 -3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 38 36.552 7.655 -3.392 1.00 0.00 H new TER 481 CYS A 38