USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 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 Set 1.1: A 1 GLU N :NH3+ -120:sc= -0.16 (180deg=-0.583) USER MOD Set 1.2: A 20 MET CE :methyl -155:sc= -0.854 (180deg=-0.757) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.221 X(o=-0.22,f=0) USER MOD Single : A 12 THR OG1 : rot 82:sc= 0.155 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= -2.54 X(o=-2.5,f=-2.1) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 100:sc= 0.0094 USER MOD Single : A 22 HIS : no HD1:sc= -5.66! C(o=-5.7!,f=-8.9!) USER MOD Single : A 24 GLN : amide:sc= -0.0332 X(o=-0.033,f=-0.25) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.467 -3.119 3.854 1.00 0.00 N ATOM 2 CA GLU A 1 2.217 -2.937 2.584 1.00 0.00 C ATOM 3 C GLU A 1 1.271 -2.773 1.403 1.00 0.00 C ATOM 4 O GLU A 1 0.282 -3.496 1.277 1.00 0.00 O ATOM 5 CB GLU A 1 3.123 -4.152 2.372 1.00 0.00 C ATOM 6 CG GLU A 1 4.221 -4.281 3.415 1.00 0.00 C ATOM 7 CD GLU A 1 4.893 -5.639 3.388 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.357 -6.580 4.011 1.00 0.00 O ATOM 9 OE2 GLU A 1 5.957 -5.763 2.745 1.00 0.00 O ATOM 0 H1 GLU A 1 1.712 -2.354 4.515 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.445 -3.095 3.660 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.718 -4.035 4.277 1.00 0.00 H new ATOM 0 HA GLU A 1 2.817 -2.029 2.651 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.514 -5.056 2.384 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.578 -4.088 1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.969 -3.506 3.248 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.799 -4.108 4.405 1.00 0.00 H new ATOM 18 N VAL A 2 1.583 -1.813 0.542 1.00 0.00 N ATOM 19 CA VAL A 2 0.767 -1.540 -0.632 1.00 0.00 C ATOM 20 C VAL A 2 0.781 -2.718 -1.602 1.00 0.00 C ATOM 21 O VAL A 2 -0.195 -2.964 -2.310 1.00 0.00 O ATOM 22 CB VAL A 2 1.255 -0.270 -1.356 1.00 0.00 C ATOM 23 CG1 VAL A 2 2.609 -0.504 -2.011 1.00 0.00 C ATOM 24 CG2 VAL A 2 0.229 0.190 -2.381 1.00 0.00 C ATOM 0 H VAL A 2 2.399 -1.208 0.636 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.255 -1.384 -0.287 1.00 0.00 H new ATOM 0 HB VAL A 2 1.374 0.520 -0.614 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.932 0.407 -2.515 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.340 -0.775 -1.249 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.527 -1.312 -2.738 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.592 1.088 -2.881 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.072 -0.598 -3.118 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.713 0.410 -1.879 1.00 0.00 H new ATOM 34 N ARG A 3 1.895 -3.442 -1.627 1.00 0.00 N ATOM 35 CA ARG A 3 2.037 -4.595 -2.508 1.00 0.00 C ATOM 36 C ARG A 3 1.051 -5.694 -2.129 1.00 0.00 C ATOM 37 O ARG A 3 0.623 -6.477 -2.977 1.00 0.00 O ATOM 38 CB ARG A 3 3.467 -5.134 -2.450 1.00 0.00 C ATOM 39 CG ARG A 3 4.414 -4.455 -3.426 1.00 0.00 C ATOM 40 CD ARG A 3 4.388 -5.130 -4.788 1.00 0.00 C ATOM 41 NE ARG A 3 5.494 -6.070 -4.954 1.00 0.00 N ATOM 42 CZ ARG A 3 5.837 -6.612 -6.121 1.00 0.00 C ATOM 43 NH1 ARG A 3 5.164 -6.311 -7.224 1.00 0.00 N ATOM 44 NH2 ARG A 3 6.856 -7.458 -6.184 1.00 0.00 N ATOM 0 H ARG A 3 2.712 -3.251 -1.047 1.00 0.00 H new ATOM 0 HA ARG A 3 1.819 -4.272 -3.526 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.852 -5.010 -1.438 1.00 0.00 H new ATOM 0 HB3 ARG A 3 3.452 -6.204 -2.657 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.137 -3.406 -3.533 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.428 -4.478 -3.027 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.442 -5.657 -4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.436 -4.372 -5.569 1.00 0.00 H new ATOM 0 HE ARG A 3 6.035 -6.326 -4.128 1.00 0.00 H new ATOM 0 HH11 ARG A 3 4.379 -5.661 -7.181 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.432 -6.729 -8.115 1.00 0.00 H new ATOM 0 HH21 ARG A 3 7.377 -7.693 -5.339 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.119 -7.874 -7.078 1.00 0.00 H new ATOM 58 N ALA A 4 0.693 -5.748 -0.850 1.00 0.00 N ATOM 59 CA ALA A 4 -0.243 -6.754 -0.362 1.00 0.00 C ATOM 60 C ALA A 4 -1.673 -6.218 -0.314 1.00 0.00 C ATOM 61 O ALA A 4 -2.592 -6.920 0.106 1.00 0.00 O ATOM 62 CB ALA A 4 0.182 -7.246 1.013 1.00 0.00 C ATOM 0 H ALA A 4 1.036 -5.108 -0.134 1.00 0.00 H new ATOM 0 HA ALA A 4 -0.226 -7.589 -1.062 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.525 -7.997 1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.177 -7.686 0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.199 -6.408 1.710 1.00 0.00 H new ATOM 68 N CYS A 5 -1.858 -4.975 -0.749 1.00 0.00 N ATOM 69 CA CYS A 5 -3.179 -4.360 -0.755 1.00 0.00 C ATOM 70 C CYS A 5 -4.032 -4.914 -1.889 1.00 0.00 C ATOM 71 O CYS A 5 -3.512 -5.476 -2.853 1.00 0.00 O ATOM 72 CB CYS A 5 -3.068 -2.843 -0.899 1.00 0.00 C ATOM 73 SG CYS A 5 -4.595 -1.955 -0.464 1.00 0.00 S ATOM 0 H CYS A 5 -1.111 -4.376 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.657 -4.596 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.257 -2.485 -0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.799 -2.603 -1.928 1.00 0.00 H new ATOM 78 N SER A 6 -5.344 -4.740 -1.775 1.00 0.00 N ATOM 79 CA SER A 6 -6.268 -5.210 -2.797 1.00 0.00 C ATOM 80 C SER A 6 -6.999 -4.039 -3.452 1.00 0.00 C ATOM 81 O SER A 6 -8.027 -4.226 -4.102 1.00 0.00 O ATOM 82 CB SER A 6 -7.281 -6.183 -2.190 1.00 0.00 C ATOM 83 OG SER A 6 -7.713 -5.739 -0.915 1.00 0.00 O ATOM 0 H SER A 6 -5.791 -4.276 -0.984 1.00 0.00 H new ATOM 0 HA SER A 6 -5.690 -5.728 -3.563 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.139 -6.281 -2.855 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.832 -7.172 -2.101 1.00 0.00 H new ATOM 0 HG SER A 6 -8.361 -6.377 -0.549 1.00 0.00 H new ATOM 89 N LEU A 7 -6.465 -2.830 -3.276 1.00 0.00 N ATOM 90 CA LEU A 7 -7.077 -1.637 -3.853 1.00 0.00 C ATOM 91 C LEU A 7 -6.286 -1.142 -5.063 1.00 0.00 C ATOM 92 O LEU A 7 -5.057 -1.211 -5.080 1.00 0.00 O ATOM 93 CB LEU A 7 -7.170 -0.525 -2.806 1.00 0.00 C ATOM 94 CG LEU A 7 -7.987 -0.873 -1.559 1.00 0.00 C ATOM 95 CD1 LEU A 7 -7.315 -0.328 -0.306 1.00 0.00 C ATOM 96 CD2 LEU A 7 -9.404 -0.333 -1.686 1.00 0.00 C ATOM 0 H LEU A 7 -5.615 -2.653 -2.741 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.081 -1.904 -4.183 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.161 -0.254 -2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.608 0.357 -3.273 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.038 -1.958 -1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.912 -0.586 0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.320 -0.763 -0.208 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.231 0.756 -0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.972 -0.589 -0.792 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.372 0.751 -1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.884 -0.774 -2.559 1.00 0.00 H new ATOM 108 N PRO A 8 -6.983 -0.628 -6.092 1.00 0.00 N ATOM 109 CA PRO A 8 -6.341 -0.115 -7.303 1.00 0.00 C ATOM 110 C PRO A 8 -5.787 1.296 -7.118 1.00 0.00 C ATOM 111 O PRO A 8 -5.123 1.833 -8.005 1.00 0.00 O ATOM 112 CB PRO A 8 -7.483 -0.112 -8.315 1.00 0.00 C ATOM 113 CG PRO A 8 -8.704 0.136 -7.498 1.00 0.00 C ATOM 114 CD PRO A 8 -8.454 -0.503 -6.155 1.00 0.00 C ATOM 0 HA PRO A 8 -5.481 -0.715 -7.601 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.344 0.664 -9.068 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.546 -1.062 -8.845 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.889 1.205 -7.391 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.585 -0.294 -7.975 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.838 0.112 -5.342 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.942 -1.475 -6.077 1.00 0.00 H new ATOM 122 N HIS A 9 -6.062 1.893 -5.961 1.00 0.00 N ATOM 123 CA HIS A 9 -5.591 3.240 -5.660 1.00 0.00 C ATOM 124 C HIS A 9 -4.168 3.206 -5.123 1.00 0.00 C ATOM 125 O HIS A 9 -3.291 3.928 -5.598 1.00 0.00 O ATOM 126 CB HIS A 9 -6.506 3.904 -4.630 1.00 0.00 C ATOM 127 CG HIS A 9 -6.262 5.373 -4.476 1.00 0.00 C ATOM 128 ND1 HIS A 9 -7.147 6.336 -4.911 1.00 0.00 N ATOM 129 CD2 HIS A 9 -5.220 6.041 -3.927 1.00 0.00 C ATOM 130 CE1 HIS A 9 -6.661 7.534 -4.637 1.00 0.00 C ATOM 131 NE2 HIS A 9 -5.493 7.382 -4.040 1.00 0.00 N ATOM 0 H HIS A 9 -6.610 1.463 -5.216 1.00 0.00 H new ATOM 0 HA HIS A 9 -5.607 3.817 -6.585 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.544 3.744 -4.921 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.367 3.417 -3.665 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.339 5.601 -3.483 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.138 8.476 -4.863 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.891 8.139 -3.715 1.00 0.00 H new ATOM 140 N CYS A 10 -3.953 2.363 -4.123 1.00 0.00 N ATOM 141 CA CYS A 10 -2.643 2.225 -3.502 1.00 0.00 C ATOM 142 C CYS A 10 -1.622 1.688 -4.500 1.00 0.00 C ATOM 143 O CYS A 10 -0.427 1.963 -4.387 1.00 0.00 O ATOM 144 CB CYS A 10 -2.731 1.299 -2.288 1.00 0.00 C ATOM 145 SG CYS A 10 -4.207 1.567 -1.250 1.00 0.00 S ATOM 0 H CYS A 10 -4.673 1.761 -3.723 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.314 3.211 -3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.726 0.265 -2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.840 1.436 -1.675 1.00 0.00 H new ATOM 150 N ARG A 11 -2.099 0.926 -5.479 1.00 0.00 N ATOM 151 CA ARG A 11 -1.223 0.359 -6.497 1.00 0.00 C ATOM 152 C ARG A 11 -0.790 1.431 -7.491 1.00 0.00 C ATOM 153 O ARG A 11 -1.400 1.597 -8.547 1.00 0.00 O ATOM 154 CB ARG A 11 -1.931 -0.782 -7.232 1.00 0.00 C ATOM 155 CG ARG A 11 -1.012 -1.939 -7.587 1.00 0.00 C ATOM 156 CD ARG A 11 -0.115 -1.597 -8.766 1.00 0.00 C ATOM 157 NE ARG A 11 -0.594 -2.194 -10.010 1.00 0.00 N ATOM 158 CZ ARG A 11 -0.513 -3.493 -10.289 1.00 0.00 C ATOM 159 NH1 ARG A 11 0.027 -4.334 -9.416 1.00 0.00 N ATOM 160 NH2 ARG A 11 -0.974 -3.953 -11.444 1.00 0.00 N ATOM 0 H ARG A 11 -3.085 0.688 -5.589 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.335 -0.036 -6.003 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.746 -1.153 -6.610 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.380 -0.392 -8.145 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.398 -2.195 -6.724 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.609 -2.819 -7.826 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.063 -0.514 -8.880 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.898 -1.945 -8.564 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.016 -1.579 -10.706 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.383 -3.986 -8.526 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.086 -5.328 -9.635 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.391 -3.311 -12.119 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.912 -4.948 -11.658 1.00 0.00 H new ATOM 174 N THR A 12 0.266 2.160 -7.142 1.00 0.00 N ATOM 175 CA THR A 12 0.778 3.222 -8.001 1.00 0.00 C ATOM 176 C THR A 12 2.298 3.132 -8.134 1.00 0.00 C ATOM 177 O THR A 12 2.812 2.588 -9.111 1.00 0.00 O ATOM 178 CB THR A 12 0.377 4.588 -7.441 1.00 0.00 C ATOM 179 OG1 THR A 12 -1.033 4.712 -7.387 1.00 0.00 O ATOM 180 CG2 THR A 12 0.909 5.752 -8.250 1.00 0.00 C ATOM 0 H THR A 12 0.783 2.035 -6.272 1.00 0.00 H new ATOM 0 HA THR A 12 0.342 3.101 -8.993 1.00 0.00 H new ATOM 0 HB THR A 12 0.818 4.630 -6.445 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.369 4.278 -6.575 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.586 6.689 -7.796 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.998 5.714 -8.269 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.526 5.692 -9.269 1.00 0.00 H new ATOM 188 N MET A 13 3.011 3.665 -7.146 1.00 0.00 N ATOM 189 CA MET A 13 4.468 3.641 -7.154 1.00 0.00 C ATOM 190 C MET A 13 5.010 2.775 -6.019 1.00 0.00 C ATOM 191 O MET A 13 6.214 2.751 -5.772 1.00 0.00 O ATOM 192 CB MET A 13 5.022 5.062 -7.035 1.00 0.00 C ATOM 193 CG MET A 13 4.868 5.884 -8.304 1.00 0.00 C ATOM 194 SD MET A 13 5.939 7.334 -8.327 1.00 0.00 S ATOM 195 CE MET A 13 5.609 7.974 -9.967 1.00 0.00 C ATOM 0 H MET A 13 2.602 4.119 -6.329 1.00 0.00 H new ATOM 0 HA MET A 13 4.792 3.208 -8.100 1.00 0.00 H new ATOM 0 HB2 MET A 13 4.514 5.573 -6.217 1.00 0.00 H new ATOM 0 HB3 MET A 13 6.078 5.010 -6.772 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.093 5.258 -9.167 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.830 6.202 -8.402 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.200 8.875 -10.132 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.876 7.223 -10.711 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.550 8.214 -10.058 1.00 0.00 H new ATOM 205 N LYS A 14 4.111 2.066 -5.333 1.00 0.00 N ATOM 206 CA LYS A 14 4.488 1.194 -4.221 1.00 0.00 C ATOM 207 C LYS A 14 4.779 2.003 -2.956 1.00 0.00 C ATOM 208 O LYS A 14 5.490 1.542 -2.063 1.00 0.00 O ATOM 209 CB LYS A 14 5.689 0.304 -4.605 1.00 0.00 C ATOM 210 CG LYS A 14 7.053 0.826 -4.159 1.00 0.00 C ATOM 211 CD LYS A 14 7.586 0.053 -2.961 1.00 0.00 C ATOM 212 CE LYS A 14 9.016 -0.411 -3.187 1.00 0.00 C ATOM 213 NZ LYS A 14 9.072 -1.808 -3.699 1.00 0.00 N ATOM 0 H LYS A 14 3.110 2.080 -5.531 1.00 0.00 H new ATOM 0 HA LYS A 14 3.642 0.541 -4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.539 -0.687 -4.176 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.700 0.184 -5.688 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.760 0.750 -4.985 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.973 1.883 -3.904 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.543 0.683 -2.072 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.948 -0.810 -2.771 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.506 0.256 -3.897 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.571 -0.345 -2.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.064 -2.087 -3.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.627 -2.448 -3.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.564 -1.866 -4.605 1.00 0.00 H new ATOM 227 N ASN A 15 4.217 3.206 -2.882 1.00 0.00 N ATOM 228 CA ASN A 15 4.408 4.069 -1.729 1.00 0.00 C ATOM 229 C ASN A 15 3.740 3.473 -0.494 1.00 0.00 C ATOM 230 O ASN A 15 2.678 3.927 -0.068 1.00 0.00 O ATOM 231 CB ASN A 15 3.841 5.459 -2.016 1.00 0.00 C ATOM 232 CG ASN A 15 2.458 5.410 -2.637 1.00 0.00 C ATOM 233 OD1 ASN A 15 1.560 4.738 -2.129 1.00 0.00 O ATOM 234 ND2 ASN A 15 2.280 6.122 -3.743 1.00 0.00 N ATOM 0 H ASN A 15 3.624 3.603 -3.611 1.00 0.00 H new ATOM 0 HA ASN A 15 5.477 4.155 -1.534 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.798 6.028 -1.087 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.517 5.992 -2.685 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.371 6.126 -4.206 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.052 6.665 -4.130 1.00 0.00 H new ATOM 241 N VAL A 16 4.371 2.450 0.075 1.00 0.00 N ATOM 242 CA VAL A 16 3.842 1.779 1.259 1.00 0.00 C ATOM 243 C VAL A 16 3.419 2.780 2.331 1.00 0.00 C ATOM 244 O VAL A 16 2.397 2.599 2.992 1.00 0.00 O ATOM 245 CB VAL A 16 4.874 0.809 1.861 1.00 0.00 C ATOM 246 CG1 VAL A 16 4.246 -0.020 2.971 1.00 0.00 C ATOM 247 CG2 VAL A 16 5.459 -0.087 0.781 1.00 0.00 C ATOM 0 H VAL A 16 5.252 2.066 -0.266 1.00 0.00 H new ATOM 0 HA VAL A 16 2.967 1.217 0.932 1.00 0.00 H new ATOM 0 HB VAL A 16 5.686 1.395 2.293 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.992 -0.700 3.384 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.882 0.641 3.758 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.413 -0.596 2.568 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.187 -0.766 1.226 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.661 -0.665 0.316 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.950 0.527 0.026 1.00 0.00 H new ATOM 257 N LEU A 17 4.211 3.835 2.500 1.00 0.00 N ATOM 258 CA LEU A 17 3.911 4.858 3.493 1.00 0.00 C ATOM 259 C LEU A 17 2.553 5.490 3.226 1.00 0.00 C ATOM 260 O LEU A 17 1.822 5.841 4.152 1.00 0.00 O ATOM 261 CB LEU A 17 5.000 5.932 3.492 1.00 0.00 C ATOM 262 CG LEU A 17 6.429 5.406 3.628 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.399 6.287 2.857 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.829 5.326 5.094 1.00 0.00 C ATOM 0 H LEU A 17 5.062 4.002 1.964 1.00 0.00 H new ATOM 0 HA LEU A 17 3.882 4.383 4.474 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.926 6.502 2.566 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.805 6.626 4.310 1.00 0.00 H new ATOM 0 HG LEU A 17 6.468 4.402 3.205 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.411 5.896 2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.124 6.294 1.802 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.358 7.303 3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.849 4.950 5.173 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.773 6.318 5.541 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.152 4.652 5.620 1.00 0.00 H new ATOM 276 N ASN A 18 2.223 5.624 1.951 1.00 0.00 N ATOM 277 CA ASN A 18 0.951 6.205 1.543 1.00 0.00 C ATOM 278 C ASN A 18 -0.189 5.214 1.749 1.00 0.00 C ATOM 279 O ASN A 18 -1.326 5.603 2.014 1.00 0.00 O ATOM 280 CB ASN A 18 1.010 6.638 0.076 1.00 0.00 C ATOM 281 CG ASN A 18 0.755 8.123 -0.100 1.00 0.00 C ATOM 282 OD1 ASN A 18 -0.362 8.541 -0.404 1.00 0.00 O ATOM 283 ND2 ASN A 18 1.793 8.928 0.091 1.00 0.00 N ATOM 0 H ASN A 18 2.821 5.337 1.176 1.00 0.00 H new ATOM 0 HA ASN A 18 0.764 7.081 2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.989 6.389 -0.334 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.272 6.075 -0.496 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.682 9.937 -0.013 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.701 8.538 0.342 1.00 0.00 H new ATOM 290 N HIS A 19 0.125 3.930 1.619 1.00 0.00 N ATOM 291 CA HIS A 19 -0.870 2.878 1.783 1.00 0.00 C ATOM 292 C HIS A 19 -1.144 2.610 3.263 1.00 0.00 C ATOM 293 O HIS A 19 -2.275 2.743 3.728 1.00 0.00 O ATOM 294 CB HIS A 19 -0.408 1.597 1.073 1.00 0.00 C ATOM 295 CG HIS A 19 -0.991 0.335 1.637 1.00 0.00 C ATOM 296 ND1 HIS A 19 -2.272 -0.067 1.342 1.00 0.00 N ATOM 297 CD2 HIS A 19 -0.434 -0.566 2.483 1.00 0.00 C ATOM 298 CE1 HIS A 19 -2.464 -1.186 2.009 1.00 0.00 C ATOM 299 NE2 HIS A 19 -1.378 -1.532 2.714 1.00 0.00 N ATOM 0 H HIS A 19 1.062 3.593 1.400 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.802 3.211 1.327 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.671 1.665 0.018 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.679 1.537 1.127 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.563 -0.529 2.896 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.382 -1.754 1.990 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.274 -2.355 3.308 1.00 0.00 H new ATOM 307 N MET A 20 -0.106 2.229 3.998 1.00 0.00 N ATOM 308 CA MET A 20 -0.246 1.940 5.422 1.00 0.00 C ATOM 309 C MET A 20 -0.865 3.118 6.172 1.00 0.00 C ATOM 310 O MET A 20 -1.433 2.948 7.251 1.00 0.00 O ATOM 311 CB MET A 20 1.115 1.594 6.029 1.00 0.00 C ATOM 312 CG MET A 20 1.500 0.133 5.865 1.00 0.00 C ATOM 313 SD MET A 20 3.149 -0.226 6.500 1.00 0.00 S ATOM 314 CE MET A 20 2.965 -1.945 6.969 1.00 0.00 C ATOM 0 H MET A 20 0.840 2.113 3.634 1.00 0.00 H new ATOM 0 HA MET A 20 -0.914 1.085 5.523 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.880 2.217 5.565 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.104 1.841 7.091 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.772 -0.491 6.383 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.455 -0.134 4.809 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.687 -2.189 7.748 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.955 -2.114 7.344 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.141 -2.580 6.101 1.00 0.00 H new ATOM 324 N THR A 21 -0.749 4.312 5.600 1.00 0.00 N ATOM 325 CA THR A 21 -1.294 5.512 6.220 1.00 0.00 C ATOM 326 C THR A 21 -2.825 5.498 6.206 1.00 0.00 C ATOM 327 O THR A 21 -3.463 6.222 6.971 1.00 0.00 O ATOM 328 CB THR A 21 -0.750 6.762 5.507 1.00 0.00 C ATOM 329 OG1 THR A 21 0.240 7.393 6.300 1.00 0.00 O ATOM 330 CG2 THR A 21 -1.803 7.806 5.186 1.00 0.00 C ATOM 0 H THR A 21 -0.282 4.473 4.708 1.00 0.00 H new ATOM 0 HA THR A 21 -0.978 5.536 7.263 1.00 0.00 H new ATOM 0 HB THR A 21 -0.345 6.390 4.566 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.129 7.140 5.975 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.335 8.653 4.685 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.560 7.371 4.533 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.272 8.145 6.109 1.00 0.00 H new ATOM 338 N HIS A 22 -3.411 4.684 5.331 1.00 0.00 N ATOM 339 CA HIS A 22 -4.868 4.603 5.230 1.00 0.00 C ATOM 340 C HIS A 22 -5.366 3.162 5.201 1.00 0.00 C ATOM 341 O HIS A 22 -6.572 2.918 5.253 1.00 0.00 O ATOM 342 CB HIS A 22 -5.355 5.327 3.974 1.00 0.00 C ATOM 343 CG HIS A 22 -4.816 4.765 2.688 1.00 0.00 C ATOM 344 ND1 HIS A 22 -4.614 5.542 1.567 1.00 0.00 N ATOM 345 CD2 HIS A 22 -4.435 3.505 2.339 1.00 0.00 C ATOM 346 CE1 HIS A 22 -4.135 4.791 0.593 1.00 0.00 C ATOM 347 NE2 HIS A 22 -4.014 3.554 1.035 1.00 0.00 N ATOM 0 H HIS A 22 -2.906 4.076 4.687 1.00 0.00 H new ATOM 0 HA HIS A 22 -5.273 5.084 6.120 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.444 5.288 3.946 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.075 6.378 4.043 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.460 2.630 2.972 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.884 5.132 -0.400 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.664 2.763 0.495 1.00 0.00 H new ATOM 356 N CYS A 23 -4.450 2.212 5.086 1.00 0.00 N ATOM 357 CA CYS A 23 -4.814 0.818 5.014 1.00 0.00 C ATOM 358 C CYS A 23 -4.284 0.045 6.218 1.00 0.00 C ATOM 359 O CYS A 23 -3.254 0.399 6.792 1.00 0.00 O ATOM 360 CB CYS A 23 -4.248 0.250 3.723 1.00 0.00 C ATOM 361 SG CYS A 23 -5.425 0.224 2.328 1.00 0.00 S ATOM 0 H CYS A 23 -3.447 2.389 5.041 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.900 0.722 5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.375 0.836 3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.902 -0.767 3.909 1.00 0.00 H new ATOM 366 N GLN A 24 -4.995 -1.013 6.595 1.00 0.00 N ATOM 367 CA GLN A 24 -4.596 -1.836 7.731 1.00 0.00 C ATOM 368 C GLN A 24 -4.036 -3.175 7.263 1.00 0.00 C ATOM 369 O GLN A 24 -4.112 -3.510 6.080 1.00 0.00 O ATOM 370 CB GLN A 24 -5.787 -2.067 8.664 1.00 0.00 C ATOM 371 CG GLN A 24 -6.920 -2.850 8.021 1.00 0.00 C ATOM 372 CD GLN A 24 -8.283 -2.427 8.532 1.00 0.00 C ATOM 373 OE1 GLN A 24 -8.605 -1.240 8.570 1.00 0.00 O ATOM 374 NE2 GLN A 24 -9.094 -3.401 8.930 1.00 0.00 N ATOM 0 H GLN A 24 -5.850 -1.320 6.131 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.814 -1.305 8.275 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.445 -2.601 9.551 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.168 -1.102 8.999 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.883 -2.714 6.940 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.777 -3.913 8.214 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.787 -4.372 8.881 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.024 -3.177 9.284 1.00 0.00 H new ATOM 383 N ALA A 25 -3.472 -3.936 8.202 1.00 0.00 N ATOM 384 CA ALA A 25 -2.891 -5.246 7.904 1.00 0.00 C ATOM 385 C ALA A 25 -1.459 -5.109 7.402 1.00 0.00 C ATOM 386 O ALA A 25 -1.166 -4.269 6.551 1.00 0.00 O ATOM 387 CB ALA A 25 -3.741 -6.007 6.893 1.00 0.00 C ATOM 0 H ALA A 25 -3.405 -3.665 9.183 1.00 0.00 H new ATOM 0 HA ALA A 25 -2.874 -5.817 8.832 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.285 -6.976 6.691 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.743 -6.154 7.297 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.804 -5.435 5.967 1.00 0.00 H new ATOM 393 N GLY A 26 -0.568 -5.940 7.935 1.00 0.00 N ATOM 394 CA GLY A 26 0.824 -5.896 7.528 1.00 0.00 C ATOM 395 C GLY A 26 1.706 -5.209 8.552 1.00 0.00 C ATOM 396 O GLY A 26 2.635 -4.484 8.195 1.00 0.00 O ATOM 0 H GLY A 26 -0.786 -6.643 8.641 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.184 -6.912 7.366 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.904 -5.373 6.575 1.00 0.00 H new ATOM 400 N LYS A 27 1.414 -5.436 9.829 1.00 0.00 N ATOM 401 CA LYS A 27 2.187 -4.834 10.908 1.00 0.00 C ATOM 402 C LYS A 27 2.122 -3.311 10.840 1.00 0.00 C ATOM 403 O LYS A 27 1.292 -2.723 11.564 1.00 0.00 O ATOM 404 CB LYS A 27 3.644 -5.297 10.840 1.00 0.00 C ATOM 405 CG LYS A 27 3.906 -6.592 11.592 1.00 0.00 C ATOM 406 CD LYS A 27 5.065 -7.364 10.983 1.00 0.00 C ATOM 407 CE LYS A 27 5.007 -8.838 11.351 1.00 0.00 C ATOM 408 NZ LYS A 27 5.335 -9.066 12.785 1.00 0.00 N ATOM 409 OXT LYS A 27 2.903 -2.721 10.064 1.00 1.00 O ATOM 0 H LYS A 27 0.648 -6.032 10.141 1.00 0.00 H new ATOM 0 HA LYS A 27 1.754 -5.157 11.855 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.926 -5.430 9.796 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.285 -4.514 11.246 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.124 -6.370 12.637 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.008 -7.210 11.578 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.045 -7.258 9.898 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.008 -6.939 11.327 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.010 -9.226 11.141 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.704 -9.396 10.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.284 -10.083 12.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.296 -8.720 12.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.654 -8.555 13.382 1.00 0.00 H new TER 423 LYS A 27 HETATM 424 ZN ZN A 28 -4.065 0.057 0.475 1.00 1.00 ZN