USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 212 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 19 HIS HD1 : A 19 HIS ND1 : A 28 ZNZN :(H bumps) USER MOD Single : A 1 GLU N :NH3+ 173:sc= 0 (180deg=-0.0238) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0955 X(o=-0.096,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.147 K(o=-0.15,f=-2.8!) USER MOD Single : A 18 ASN : amide:sc= -0.268 X(o=-0.27,f=-0.019) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -4.27! C(o=-4.3!,f=-8!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.102 -3.401 3.893 1.00 0.00 N ATOM 2 CA GLU A 1 1.898 -3.101 2.674 1.00 0.00 C ATOM 3 C GLU A 1 1.003 -2.966 1.449 1.00 0.00 C ATOM 4 O GLU A 1 0.107 -3.780 1.225 1.00 0.00 O ATOM 5 CB GLU A 1 2.915 -4.224 2.465 1.00 0.00 C ATOM 6 CG GLU A 1 4.112 -4.142 3.397 1.00 0.00 C ATOM 7 CD GLU A 1 5.202 -5.133 3.036 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.082 -6.314 3.423 1.00 0.00 O ATOM 9 OE2 GLU A 1 6.175 -4.727 2.366 1.00 0.00 O ATOM 0 H1 GLU A 1 1.744 -3.604 4.686 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.508 -2.581 4.130 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.496 -4.228 3.717 1.00 0.00 H new ATOM 0 HA GLU A 1 2.412 -2.150 2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.419 -5.184 2.608 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.266 -4.198 1.433 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.521 -3.132 3.369 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.784 -4.325 4.420 1.00 0.00 H new ATOM 18 N VAL A 2 1.253 -1.927 0.663 1.00 0.00 N ATOM 19 CA VAL A 2 0.476 -1.670 -0.540 1.00 0.00 C ATOM 20 C VAL A 2 0.561 -2.842 -1.514 1.00 0.00 C ATOM 21 O VAL A 2 -0.403 -3.152 -2.214 1.00 0.00 O ATOM 22 CB VAL A 2 0.955 -0.383 -1.239 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.331 -0.579 -1.860 1.00 0.00 C ATOM 24 CG2 VAL A 2 -0.054 0.067 -2.285 1.00 0.00 C ATOM 0 H VAL A 2 1.992 -1.246 0.839 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.563 -1.544 -0.234 1.00 0.00 H new ATOM 0 HB VAL A 2 1.037 0.401 -0.486 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.645 0.344 -2.347 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.048 -0.841 -1.082 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.287 -1.381 -2.597 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.303 0.977 -2.767 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -0.176 -0.716 -3.033 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.013 0.263 -1.805 1.00 0.00 H new ATOM 34 N ARG A 3 1.721 -3.489 -1.551 1.00 0.00 N ATOM 35 CA ARG A 3 1.933 -4.627 -2.437 1.00 0.00 C ATOM 36 C ARG A 3 0.942 -5.746 -2.133 1.00 0.00 C ATOM 37 O ARG A 3 0.576 -6.522 -3.016 1.00 0.00 O ATOM 38 CB ARG A 3 3.365 -5.147 -2.301 1.00 0.00 C ATOM 39 CG ARG A 3 3.881 -5.846 -3.548 1.00 0.00 C ATOM 40 CD ARG A 3 4.718 -4.911 -4.405 1.00 0.00 C ATOM 41 NE ARG A 3 4.680 -5.280 -5.818 1.00 0.00 N ATOM 42 CZ ARG A 3 5.572 -4.869 -6.716 1.00 0.00 C ATOM 43 NH1 ARG A 3 6.572 -4.076 -6.353 1.00 0.00 N ATOM 44 NH2 ARG A 3 5.463 -5.252 -7.981 1.00 0.00 N ATOM 0 H ARG A 3 2.528 -3.245 -0.978 1.00 0.00 H new ATOM 0 HA ARG A 3 1.772 -4.292 -3.462 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.024 -4.312 -2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.413 -5.840 -1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.479 -6.711 -3.260 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.040 -6.220 -4.131 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.355 -3.890 -4.287 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.750 -4.925 -4.055 1.00 0.00 H new ATOM 0 HE ARG A 3 3.925 -5.889 -6.135 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.660 -3.778 -5.381 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.253 -3.764 -7.046 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.696 -5.861 -8.265 1.00 0.00 H new ATOM 0 HH22 ARG A 3 6.146 -4.937 -8.670 1.00 0.00 H new ATOM 58 N ALA A 4 0.512 -5.825 -0.877 1.00 0.00 N ATOM 59 CA ALA A 4 -0.436 -6.851 -0.459 1.00 0.00 C ATOM 60 C ALA A 4 -1.869 -6.321 -0.442 1.00 0.00 C ATOM 61 O ALA A 4 -2.799 -7.041 -0.079 1.00 0.00 O ATOM 62 CB ALA A 4 -0.056 -7.392 0.911 1.00 0.00 C ATOM 0 H ALA A 4 0.805 -5.192 -0.133 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.392 -7.661 -1.187 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.772 -8.157 1.211 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.943 -7.827 0.866 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.066 -6.580 1.638 1.00 0.00 H new ATOM 68 N CYS A 5 -2.044 -5.064 -0.839 1.00 0.00 N ATOM 69 CA CYS A 5 -3.366 -4.452 -0.868 1.00 0.00 C ATOM 70 C CYS A 5 -4.178 -4.967 -2.050 1.00 0.00 C ATOM 71 O CYS A 5 -3.622 -5.488 -3.018 1.00 0.00 O ATOM 72 CB CYS A 5 -3.255 -2.932 -0.955 1.00 0.00 C ATOM 73 SG CYS A 5 -4.810 -2.064 -0.588 1.00 0.00 S ATOM 0 H CYS A 5 -1.288 -4.451 -1.144 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.875 -4.723 0.057 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.487 -2.592 -0.260 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.923 -2.657 -1.956 1.00 0.00 H new ATOM 78 N SER A 6 -5.494 -4.808 -1.972 1.00 0.00 N ATOM 79 CA SER A 6 -6.381 -5.246 -3.041 1.00 0.00 C ATOM 80 C SER A 6 -7.119 -4.058 -3.656 1.00 0.00 C ATOM 81 O SER A 6 -8.143 -4.230 -4.317 1.00 0.00 O ATOM 82 CB SER A 6 -7.388 -6.268 -2.511 1.00 0.00 C ATOM 83 OG SER A 6 -8.061 -5.774 -1.365 1.00 0.00 O ATOM 0 H SER A 6 -5.970 -4.379 -1.179 1.00 0.00 H new ATOM 0 HA SER A 6 -5.773 -5.714 -3.815 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.114 -6.505 -3.289 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.873 -7.196 -2.262 1.00 0.00 H new ATOM 0 HG SER A 6 -8.700 -6.445 -1.046 1.00 0.00 H new ATOM 89 N LEU A 7 -6.596 -2.852 -3.436 1.00 0.00 N ATOM 90 CA LEU A 7 -7.215 -1.644 -3.973 1.00 0.00 C ATOM 91 C LEU A 7 -6.424 -1.098 -5.160 1.00 0.00 C ATOM 92 O LEU A 7 -5.195 -1.174 -5.184 1.00 0.00 O ATOM 93 CB LEU A 7 -7.324 -0.570 -2.888 1.00 0.00 C ATOM 94 CG LEU A 7 -8.206 -0.940 -1.692 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.558 -0.496 -0.387 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.588 -0.321 -1.841 1.00 0.00 C ATOM 0 H LEU A 7 -5.749 -2.687 -2.892 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.215 -1.910 -4.317 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.323 -0.341 -2.524 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.715 0.342 -3.339 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.313 -2.024 -1.666 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.201 -0.769 0.450 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.591 -0.986 -0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.418 0.585 -0.400 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.203 -0.593 -0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.497 0.764 -1.893 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.055 -0.690 -2.754 1.00 0.00 H new ATOM 108 N PRO A 8 -7.120 -0.531 -6.161 1.00 0.00 N ATOM 109 CA PRO A 8 -6.478 0.036 -7.348 1.00 0.00 C ATOM 110 C PRO A 8 -5.895 1.424 -7.087 1.00 0.00 C ATOM 111 O PRO A 8 -5.171 1.970 -7.919 1.00 0.00 O ATOM 112 CB PRO A 8 -7.626 0.118 -8.349 1.00 0.00 C ATOM 113 CG PRO A 8 -8.838 0.334 -7.510 1.00 0.00 C ATOM 114 CD PRO A 8 -8.590 -0.391 -6.211 1.00 0.00 C ATOM 0 HA PRO A 8 -5.633 -0.564 -7.688 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.480 0.937 -9.054 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.707 -0.797 -8.936 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.006 1.397 -7.336 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.728 -0.052 -8.007 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.967 0.174 -5.359 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.085 -1.362 -6.194 1.00 0.00 H new ATOM 122 N HIS A 9 -6.216 1.989 -5.925 1.00 0.00 N ATOM 123 CA HIS A 9 -5.726 3.311 -5.552 1.00 0.00 C ATOM 124 C HIS A 9 -4.306 3.226 -5.012 1.00 0.00 C ATOM 125 O HIS A 9 -3.400 3.906 -5.492 1.00 0.00 O ATOM 126 CB HIS A 9 -6.634 3.933 -4.491 1.00 0.00 C ATOM 127 CG HIS A 9 -6.396 5.397 -4.288 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.271 6.371 -4.721 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.372 6.050 -3.691 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.794 7.561 -4.400 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.643 7.394 -3.774 1.00 0.00 N ATOM 0 H HIS A 9 -6.814 1.550 -5.225 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.730 3.936 -6.445 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.674 3.778 -4.778 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.483 3.413 -3.545 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.504 5.599 -3.234 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.265 8.509 -4.613 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.052 8.142 -3.411 1.00 0.00 H new ATOM 140 N CYS A 10 -4.129 2.384 -4.005 1.00 0.00 N ATOM 141 CA CYS A 10 -2.829 2.196 -3.379 1.00 0.00 C ATOM 142 C CYS A 10 -1.813 1.669 -4.386 1.00 0.00 C ATOM 143 O CYS A 10 -0.614 1.920 -4.262 1.00 0.00 O ATOM 144 CB CYS A 10 -2.947 1.233 -2.196 1.00 0.00 C ATOM 145 SG CYS A 10 -4.427 1.494 -1.162 1.00 0.00 S ATOM 0 H CYS A 10 -4.875 1.817 -3.602 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.481 3.163 -3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.958 0.211 -2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.059 1.332 -1.571 1.00 0.00 H new ATOM 150 N ARG A 11 -2.299 0.941 -5.387 1.00 0.00 N ATOM 151 CA ARG A 11 -1.429 0.386 -6.416 1.00 0.00 C ATOM 152 C ARG A 11 -0.869 1.494 -7.302 1.00 0.00 C ATOM 153 O ARG A 11 -1.419 1.794 -8.361 1.00 0.00 O ATOM 154 CB ARG A 11 -2.194 -0.629 -7.268 1.00 0.00 C ATOM 155 CG ARG A 11 -1.292 -1.602 -8.011 1.00 0.00 C ATOM 156 CD ARG A 11 -1.045 -1.150 -9.442 1.00 0.00 C ATOM 157 NE ARG A 11 -0.982 -2.278 -10.369 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.015 -3.192 -10.359 1.00 0.00 C ATOM 159 NH1 ARG A 11 0.971 -3.116 -9.474 1.00 0.00 N ATOM 160 NH2 ARG A 11 -0.034 -4.186 -11.237 1.00 0.00 N ATOM 0 H ARG A 11 -3.288 0.723 -5.507 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.598 -0.120 -5.924 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.872 -1.192 -6.626 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.810 -0.094 -7.990 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.340 -1.691 -7.487 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.748 -2.592 -8.014 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.840 -0.471 -9.750 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.111 -0.589 -9.489 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.723 -2.370 -11.064 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.990 -2.354 -8.796 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.709 -3.820 -9.471 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.790 -4.249 -11.919 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.707 -4.887 -11.230 1.00 0.00 H new ATOM 174 N THR A 12 0.226 2.102 -6.857 1.00 0.00 N ATOM 175 CA THR A 12 0.859 3.182 -7.605 1.00 0.00 C ATOM 176 C THR A 12 2.315 2.847 -7.925 1.00 0.00 C ATOM 177 O THR A 12 2.632 2.412 -9.032 1.00 0.00 O ATOM 178 CB THR A 12 0.781 4.487 -6.809 1.00 0.00 C ATOM 179 OG1 THR A 12 -0.568 4.845 -6.567 1.00 0.00 O ATOM 180 CG2 THR A 12 1.448 5.656 -7.502 1.00 0.00 C ATOM 0 H THR A 12 0.693 1.865 -5.982 1.00 0.00 H new ATOM 0 HA THR A 12 0.324 3.305 -8.547 1.00 0.00 H new ATOM 0 HB THR A 12 1.312 4.288 -5.878 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.598 5.680 -6.056 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.355 6.548 -6.882 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.503 5.432 -7.659 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.967 5.831 -8.464 1.00 0.00 H new ATOM 188 N MET A 13 3.195 3.051 -6.949 1.00 0.00 N ATOM 189 CA MET A 13 4.614 2.770 -7.128 1.00 0.00 C ATOM 190 C MET A 13 5.175 2.008 -5.930 1.00 0.00 C ATOM 191 O MET A 13 6.384 1.994 -5.709 1.00 0.00 O ATOM 192 CB MET A 13 5.392 4.071 -7.329 1.00 0.00 C ATOM 193 CG MET A 13 5.101 4.756 -8.655 1.00 0.00 C ATOM 194 SD MET A 13 6.348 4.403 -9.907 1.00 0.00 S ATOM 195 CE MET A 13 5.559 5.071 -11.369 1.00 0.00 C ATOM 0 H MET A 13 2.949 3.410 -6.026 1.00 0.00 H new ATOM 0 HA MET A 13 4.725 2.147 -8.016 1.00 0.00 H new ATOM 0 HB2 MET A 13 5.154 4.756 -6.516 1.00 0.00 H new ATOM 0 HB3 MET A 13 6.459 3.860 -7.265 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.125 4.435 -9.019 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.044 5.833 -8.498 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.210 4.928 -12.231 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.613 4.557 -11.539 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.373 6.136 -11.228 1.00 0.00 H new ATOM 205 N LYS A 14 4.283 1.378 -5.162 1.00 0.00 N ATOM 206 CA LYS A 14 4.670 0.607 -3.980 1.00 0.00 C ATOM 207 C LYS A 14 4.869 1.516 -2.765 1.00 0.00 C ATOM 208 O LYS A 14 5.503 1.126 -1.784 1.00 0.00 O ATOM 209 CB LYS A 14 5.935 -0.227 -4.260 1.00 0.00 C ATOM 210 CG LYS A 14 7.224 0.369 -3.708 1.00 0.00 C ATOM 211 CD LYS A 14 8.435 -0.083 -4.508 1.00 0.00 C ATOM 212 CE LYS A 14 9.633 -0.337 -3.608 1.00 0.00 C ATOM 213 NZ LYS A 14 10.856 -0.667 -4.391 1.00 0.00 N ATOM 0 H LYS A 14 3.279 1.388 -5.341 1.00 0.00 H new ATOM 0 HA LYS A 14 3.856 -0.080 -3.748 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.799 -1.222 -3.836 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.040 -0.352 -5.338 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.160 1.457 -3.727 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.345 0.075 -2.666 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.191 -0.993 -5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.688 0.677 -5.247 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.821 0.545 -2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.407 -1.156 -2.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.650 -0.833 -3.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.686 -1.524 -4.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.087 0.125 -5.024 1.00 0.00 H new ATOM 227 N ASN A 15 4.318 2.725 -2.833 1.00 0.00 N ATOM 228 CA ASN A 15 4.428 3.678 -1.741 1.00 0.00 C ATOM 229 C ASN A 15 3.666 3.185 -0.515 1.00 0.00 C ATOM 230 O ASN A 15 2.580 3.675 -0.206 1.00 0.00 O ATOM 231 CB ASN A 15 3.889 5.038 -2.183 1.00 0.00 C ATOM 232 CG ASN A 15 4.351 5.424 -3.575 1.00 0.00 C ATOM 233 OD1 ASN A 15 3.687 5.125 -4.567 1.00 0.00 O ATOM 234 ND2 ASN A 15 5.495 6.093 -3.654 1.00 0.00 N ATOM 0 H ASN A 15 3.790 3.065 -3.637 1.00 0.00 H new ATOM 0 HA ASN A 15 5.480 3.779 -1.473 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.799 5.018 -2.158 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.210 5.800 -1.473 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.856 6.380 -4.564 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.013 6.320 -2.805 1.00 0.00 H new ATOM 241 N VAL A 16 4.241 2.206 0.176 1.00 0.00 N ATOM 242 CA VAL A 16 3.619 1.635 1.366 1.00 0.00 C ATOM 243 C VAL A 16 3.242 2.716 2.374 1.00 0.00 C ATOM 244 O VAL A 16 2.257 2.582 3.099 1.00 0.00 O ATOM 245 CB VAL A 16 4.545 0.615 2.050 1.00 0.00 C ATOM 246 CG1 VAL A 16 3.805 -0.123 3.155 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.111 -0.362 1.031 1.00 0.00 C ATOM 0 H VAL A 16 5.140 1.790 -0.069 1.00 0.00 H new ATOM 0 HA VAL A 16 2.714 1.129 1.030 1.00 0.00 H new ATOM 0 HB VAL A 16 5.378 1.155 2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.477 -0.840 3.627 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.456 0.592 3.900 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.951 -0.651 2.731 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.763 -1.075 1.534 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.294 -0.897 0.547 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.682 0.185 0.281 1.00 0.00 H new ATOM 257 N LEU A 17 4.029 3.787 2.418 1.00 0.00 N ATOM 258 CA LEU A 17 3.766 4.883 3.342 1.00 0.00 C ATOM 259 C LEU A 17 2.379 5.463 3.106 1.00 0.00 C ATOM 260 O LEU A 17 1.690 5.866 4.043 1.00 0.00 O ATOM 261 CB LEU A 17 4.825 5.977 3.191 1.00 0.00 C ATOM 262 CG LEU A 17 6.107 5.752 3.993 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.282 6.454 3.330 1.00 0.00 C ATOM 264 CD2 LEU A 17 5.932 6.239 5.424 1.00 0.00 C ATOM 0 H LEU A 17 4.850 3.918 1.827 1.00 0.00 H new ATOM 0 HA LEU A 17 3.810 4.489 4.357 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.085 6.066 2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.388 6.929 3.493 1.00 0.00 H new ATOM 0 HG LEU A 17 6.315 4.682 4.016 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.186 6.283 3.915 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.421 6.059 2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.083 7.524 3.275 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.854 6.071 5.981 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.699 7.304 5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.117 5.691 5.898 1.00 0.00 H new ATOM 276 N ASN A 18 1.976 5.487 1.846 1.00 0.00 N ATOM 277 CA ASN A 18 0.666 6.002 1.467 1.00 0.00 C ATOM 278 C ASN A 18 -0.423 4.995 1.810 1.00 0.00 C ATOM 279 O ASN A 18 -1.518 5.365 2.234 1.00 0.00 O ATOM 280 CB ASN A 18 0.631 6.326 -0.027 1.00 0.00 C ATOM 281 CG ASN A 18 -0.512 7.254 -0.390 1.00 0.00 C ATOM 282 OD1 ASN A 18 -1.321 6.948 -1.266 1.00 0.00 O ATOM 283 ND2 ASN A 18 -0.583 8.397 0.283 1.00 0.00 N ATOM 0 H ASN A 18 2.539 5.154 1.063 1.00 0.00 H new ATOM 0 HA ASN A 18 0.483 6.918 2.028 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.575 6.786 -0.319 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.538 5.400 -0.595 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.330 9.062 0.082 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.109 8.610 1.001 1.00 0.00 H new ATOM 290 N HIS A 19 -0.110 3.720 1.624 1.00 0.00 N ATOM 291 CA HIS A 19 -1.054 2.649 1.912 1.00 0.00 C ATOM 292 C HIS A 19 -1.132 2.382 3.414 1.00 0.00 C ATOM 293 O HIS A 19 -2.106 1.812 3.901 1.00 0.00 O ATOM 294 CB HIS A 19 -0.657 1.373 1.157 1.00 0.00 C ATOM 295 CG HIS A 19 -1.275 0.118 1.701 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.556 -0.262 1.378 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.748 -0.800 2.548 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.777 -1.385 2.026 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.710 -1.755 2.748 1.00 0.00 N ATOM 0 H HIS A 19 0.793 3.401 1.274 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.042 2.962 1.573 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.942 1.480 0.110 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.428 1.271 1.184 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.241 -0.782 2.982 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.703 -1.940 1.982 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.630 -2.587 3.333 1.00 0.00 H new ATOM 307 N MET A 20 -0.106 2.798 4.147 1.00 0.00 N ATOM 308 CA MET A 20 -0.078 2.598 5.591 1.00 0.00 C ATOM 309 C MET A 20 -0.699 3.782 6.327 1.00 0.00 C ATOM 310 O MET A 20 -0.485 3.959 7.527 1.00 0.00 O ATOM 311 CB MET A 20 1.359 2.379 6.070 1.00 0.00 C ATOM 312 CG MET A 20 1.802 0.926 6.019 1.00 0.00 C ATOM 313 SD MET A 20 3.329 0.634 6.932 1.00 0.00 S ATOM 314 CE MET A 20 3.233 -1.135 7.195 1.00 0.00 C ATOM 0 H MET A 20 0.713 3.273 3.768 1.00 0.00 H new ATOM 0 HA MET A 20 -0.669 1.710 5.816 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.033 2.977 5.457 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.452 2.743 7.093 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.013 0.295 6.427 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.942 0.629 4.980 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.110 -1.469 7.749 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.333 -1.370 7.764 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.197 -1.645 6.232 1.00 0.00 H new ATOM 324 N THR A 21 -1.474 4.589 5.607 1.00 0.00 N ATOM 325 CA THR A 21 -2.127 5.746 6.194 1.00 0.00 C ATOM 326 C THR A 21 -3.652 5.626 6.098 1.00 0.00 C ATOM 327 O THR A 21 -4.380 6.462 6.634 1.00 0.00 O ATOM 328 CB THR A 21 -1.628 7.031 5.509 1.00 0.00 C ATOM 329 OG1 THR A 21 -0.726 7.724 6.353 1.00 0.00 O ATOM 330 CG2 THR A 21 -2.727 8.005 5.128 1.00 0.00 C ATOM 0 H THR A 21 -1.663 4.459 4.613 1.00 0.00 H new ATOM 0 HA THR A 21 -1.870 5.793 7.252 1.00 0.00 H new ATOM 0 HB THR A 21 -1.150 6.687 4.592 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.416 8.538 5.903 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.287 8.881 4.652 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.416 7.523 4.435 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.268 8.312 6.023 1.00 0.00 H new ATOM 338 N HIS A 22 -4.132 4.588 5.413 1.00 0.00 N ATOM 339 CA HIS A 22 -5.572 4.385 5.258 1.00 0.00 C ATOM 340 C HIS A 22 -5.958 2.910 5.297 1.00 0.00 C ATOM 341 O HIS A 22 -7.111 2.572 5.563 1.00 0.00 O ATOM 342 CB HIS A 22 -6.061 4.997 3.942 1.00 0.00 C ATOM 343 CG HIS A 22 -5.326 4.516 2.721 1.00 0.00 C ATOM 344 ND1 HIS A 22 -5.020 5.349 1.666 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.841 3.290 2.378 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.384 4.663 0.734 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.259 3.415 1.142 1.00 0.00 N ATOM 0 H HIS A 22 -3.552 3.881 4.961 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.050 4.882 6.102 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.121 4.774 3.824 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.968 6.081 4.003 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.903 2.388 2.969 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.026 5.058 -0.205 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.803 2.664 0.623 1.00 0.00 H new ATOM 356 N CYS A 23 -5.007 2.036 5.000 1.00 0.00 N ATOM 357 CA CYS A 23 -5.266 0.616 4.969 1.00 0.00 C ATOM 358 C CYS A 23 -4.702 -0.076 6.206 1.00 0.00 C ATOM 359 O CYS A 23 -3.884 0.492 6.929 1.00 0.00 O ATOM 360 CB CYS A 23 -4.635 0.049 3.706 1.00 0.00 C ATOM 361 SG CYS A 23 -5.771 -0.077 2.284 1.00 0.00 S ATOM 0 H CYS A 23 -4.046 2.294 4.777 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.342 0.440 4.967 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.789 0.676 3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.238 -0.942 3.927 1.00 0.00 H new ATOM 366 N GLN A 24 -5.147 -1.306 6.444 1.00 0.00 N ATOM 367 CA GLN A 24 -4.687 -2.076 7.594 1.00 0.00 C ATOM 368 C GLN A 24 -3.778 -3.219 7.155 1.00 0.00 C ATOM 369 O GLN A 24 -3.546 -3.416 5.961 1.00 0.00 O ATOM 370 CB GLN A 24 -5.881 -2.629 8.374 1.00 0.00 C ATOM 371 CG GLN A 24 -6.504 -1.622 9.326 1.00 0.00 C ATOM 372 CD GLN A 24 -7.772 -2.141 9.975 1.00 0.00 C ATOM 373 OE1 GLN A 24 -7.813 -2.378 11.182 1.00 0.00 O ATOM 374 NE2 GLN A 24 -8.816 -2.321 9.174 1.00 0.00 N ATOM 0 H GLN A 24 -5.825 -1.790 5.856 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.116 -1.410 8.241 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.640 -2.967 7.669 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.561 -3.503 8.941 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.782 -1.366 10.101 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.728 -0.704 8.783 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.737 -2.111 8.179 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.696 -2.669 9.554 1.00 0.00 H new ATOM 383 N ALA A 25 -3.264 -3.968 8.131 1.00 0.00 N ATOM 384 CA ALA A 25 -2.375 -5.100 7.865 1.00 0.00 C ATOM 385 C ALA A 25 -0.933 -4.636 7.699 1.00 0.00 C ATOM 386 O ALA A 25 -0.674 -3.463 7.431 1.00 0.00 O ATOM 387 CB ALA A 25 -2.829 -5.878 6.635 1.00 0.00 C ATOM 0 H ALA A 25 -3.450 -3.809 9.121 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.423 -5.766 8.726 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.150 -6.713 6.462 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -3.838 -6.258 6.797 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.824 -5.220 5.766 1.00 0.00 H new ATOM 393 N GLY A 26 0.004 -5.565 7.861 1.00 0.00 N ATOM 394 CA GLY A 26 1.410 -5.232 7.726 1.00 0.00 C ATOM 395 C GLY A 26 2.261 -5.855 8.814 1.00 0.00 C ATOM 396 O GLY A 26 2.899 -6.886 8.598 1.00 0.00 O ATOM 0 H GLY A 26 -0.185 -6.542 8.083 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.768 -5.568 6.753 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.528 -4.149 7.753 1.00 0.00 H new ATOM 400 N LYS A 27 2.272 -5.229 9.986 1.00 0.00 N ATOM 401 CA LYS A 27 3.051 -5.728 11.113 1.00 0.00 C ATOM 402 C LYS A 27 2.367 -5.401 12.436 1.00 0.00 C ATOM 403 O LYS A 27 1.869 -6.340 13.092 1.00 0.00 O ATOM 404 CB LYS A 27 4.459 -5.130 11.091 1.00 0.00 C ATOM 405 CG LYS A 27 5.447 -5.867 11.980 1.00 0.00 C ATOM 406 CD LYS A 27 6.185 -6.952 11.213 1.00 0.00 C ATOM 407 CE LYS A 27 5.563 -8.320 11.446 1.00 0.00 C ATOM 408 NZ LYS A 27 6.588 -9.399 11.476 1.00 0.00 N ATOM 409 OXT LYS A 27 2.336 -4.208 12.805 1.00 1.00 O ATOM 0 H LYS A 27 1.750 -4.375 10.180 1.00 0.00 H new ATOM 0 HA LYS A 27 3.122 -6.812 11.021 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.831 -5.135 10.066 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.407 -4.088 11.406 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.166 -5.159 12.392 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.918 -6.312 12.823 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.170 -6.721 10.148 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.231 -6.969 11.520 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.015 -8.314 12.388 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.839 -8.529 10.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.123 -10.315 11.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.094 -9.422 10.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.264 -9.214 12.244 1.00 0.00 H new TER 423 LYS A 27 HETATM 424 ZN ZN A 28 -4.333 -0.106 0.480 1.00 1.00 ZN