USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 174 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 Single : A 1 ASP N :NH3+ -147:sc= -3.69! (180deg=-4.67!) USER MOD Single : A 2 THR OG1 : rot 59:sc= 0.623 USER MOD Single : A 3 HIS : no HD1:sc= -0.138 X(o=-0.14,f=-0.14) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.416 F(o=-0.97,f=-0.42) USER MOD Single : A 17 SER OG : rot 23:sc= 0.852 USER MOD Single : A 18 LYS NZ :NH3+ -143:sc= -3.78! (180deg=-6.64!) USER MOD Single : A 21 MET CE :methyl 142:sc= -0.186 (180deg=-2.09) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.684 -4.287 -4.018 1.00 0.00 N ATOM 2 CA ASP A 1 -9.395 -5.056 -5.069 1.00 0.00 C ATOM 3 C ASP A 1 -10.848 -4.610 -5.184 1.00 0.00 C ATOM 4 O ASP A 1 -11.344 -4.361 -6.282 1.00 0.00 O ATOM 5 CB ASP A 1 -9.321 -6.543 -4.716 1.00 0.00 C ATOM 6 CG ASP A 1 -9.989 -7.426 -5.756 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.215 -7.287 -5.955 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.286 -8.254 -6.370 1.00 0.00 O ATOM 0 H1 ASP A 1 -7.689 -4.163 -4.292 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.131 -3.355 -3.907 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.733 -4.804 -3.117 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.920 -4.876 -6.033 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.276 -6.836 -4.613 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.795 -6.707 -3.748 1.00 0.00 H new ATOM 15 N THR A 2 -11.528 -4.514 -4.044 1.00 0.00 N ATOM 16 CA THR A 2 -12.929 -4.098 -4.033 1.00 0.00 C ATOM 17 C THR A 2 -13.212 -3.107 -2.909 1.00 0.00 C ATOM 18 O THR A 2 -13.539 -1.946 -3.159 1.00 0.00 O ATOM 19 CB THR A 2 -13.870 -5.309 -3.883 1.00 0.00 C ATOM 20 OG1 THR A 2 -13.656 -6.231 -4.957 1.00 0.00 O ATOM 21 CG2 THR A 2 -15.326 -4.867 -3.872 1.00 0.00 C ATOM 0 H THR A 2 -11.137 -4.716 -3.124 1.00 0.00 H new ATOM 0 HA THR A 2 -13.117 -3.611 -4.990 1.00 0.00 H new ATOM 0 HB THR A 2 -13.648 -5.797 -2.934 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.720 -6.522 -4.957 1.00 0.00 H new ATOM 0 HG21 THR A 2 -15.970 -5.740 -3.765 1.00 0.00 H new ATOM 0 HG22 THR A 2 -15.494 -4.188 -3.036 1.00 0.00 H new ATOM 0 HG23 THR A 2 -15.558 -4.357 -4.807 1.00 0.00 H new ATOM 29 N HIS A 3 -13.090 -3.578 -1.672 1.00 0.00 N ATOM 30 CA HIS A 3 -13.335 -2.743 -0.502 1.00 0.00 C ATOM 31 C HIS A 3 -12.141 -1.833 -0.223 1.00 0.00 C ATOM 32 O HIS A 3 -11.474 -1.967 0.804 1.00 0.00 O ATOM 33 CB HIS A 3 -13.635 -3.619 0.718 1.00 0.00 C ATOM 34 CG HIS A 3 -13.993 -2.841 1.948 1.00 0.00 C ATOM 35 ND1 HIS A 3 -15.071 -1.983 2.011 1.00 0.00 N ATOM 36 CD2 HIS A 3 -13.407 -2.796 3.169 1.00 0.00 C ATOM 37 CE1 HIS A 3 -15.131 -1.442 3.216 1.00 0.00 C ATOM 38 NE2 HIS A 3 -14.134 -1.919 3.937 1.00 0.00 N ATOM 0 H HIS A 3 -12.822 -4.538 -1.454 1.00 0.00 H new ATOM 0 HA HIS A 3 -14.201 -2.113 -0.705 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -14.455 -4.295 0.475 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -12.764 -4.238 0.932 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -12.532 -3.347 3.480 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -15.870 -0.731 3.553 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -13.935 -1.676 4.907 1.00 0.00 H new ATOM 47 N PHE A 4 -11.871 -0.912 -1.145 1.00 0.00 N ATOM 48 CA PHE A 4 -10.753 0.009 -0.989 1.00 0.00 C ATOM 49 C PHE A 4 -10.805 0.709 0.371 1.00 0.00 C ATOM 50 O PHE A 4 -11.809 1.321 0.731 1.00 0.00 O ATOM 51 CB PHE A 4 -10.735 1.029 -2.136 1.00 0.00 C ATOM 52 CG PHE A 4 -12.067 1.674 -2.419 1.00 0.00 C ATOM 53 CD1 PHE A 4 -12.564 2.677 -1.602 1.00 0.00 C ATOM 54 CD2 PHE A 4 -12.823 1.269 -3.508 1.00 0.00 C ATOM 55 CE1 PHE A 4 -13.787 3.264 -1.864 1.00 0.00 C ATOM 56 CE2 PHE A 4 -14.047 1.853 -3.776 1.00 0.00 C ATOM 57 CZ PHE A 4 -14.530 2.852 -2.954 1.00 0.00 C ATOM 0 H PHE A 4 -12.409 -0.785 -2.002 1.00 0.00 H new ATOM 0 HA PHE A 4 -9.827 -0.565 -1.029 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -10.011 1.809 -1.901 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -10.386 0.533 -3.042 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -11.988 3.004 -0.749 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.451 0.488 -4.155 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -14.162 4.044 -1.218 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.625 1.528 -4.628 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.486 3.310 -3.162 1.00 0.00 H new ATOM 67 N PRO A 5 -9.720 0.605 1.158 1.00 0.00 N ATOM 68 CA PRO A 5 -9.642 1.208 2.485 1.00 0.00 C ATOM 69 C PRO A 5 -9.096 2.630 2.448 1.00 0.00 C ATOM 70 O PRO A 5 -9.321 3.369 1.489 1.00 0.00 O ATOM 71 CB PRO A 5 -8.665 0.277 3.195 1.00 0.00 C ATOM 72 CG PRO A 5 -7.714 -0.150 2.127 1.00 0.00 C ATOM 73 CD PRO A 5 -8.483 -0.128 0.826 1.00 0.00 C ATOM 0 HA PRO A 5 -10.615 1.301 2.967 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.147 0.789 4.006 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.179 -0.578 3.634 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.857 0.522 2.081 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.326 -1.148 2.331 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.921 0.373 0.038 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.699 -1.136 0.472 1.00 0.00 H new ATOM 81 N ILE A 6 -8.355 2.998 3.490 1.00 0.00 N ATOM 82 CA ILE A 6 -7.750 4.316 3.569 1.00 0.00 C ATOM 83 C ILE A 6 -6.563 4.390 2.622 1.00 0.00 C ATOM 84 O ILE A 6 -6.234 5.452 2.091 1.00 0.00 O ATOM 85 CB ILE A 6 -7.303 4.646 5.007 1.00 0.00 C ATOM 86 CG1 ILE A 6 -6.452 3.505 5.575 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.519 4.906 5.886 1.00 0.00 C ATOM 88 CD1 ILE A 6 -6.034 3.715 7.016 1.00 0.00 C ATOM 0 H ILE A 6 -8.161 2.397 4.291 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.498 5.053 3.277 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.692 5.549 4.990 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.013 2.574 5.501 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.559 3.389 4.960 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.192 5.138 6.900 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.084 5.747 5.485 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.152 4.019 5.903 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.435 2.867 7.348 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.445 4.629 7.094 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.921 3.801 7.643 1.00 0.00 H new ATOM 100 N CYS A 7 -5.940 3.235 2.409 1.00 0.00 N ATOM 101 CA CYS A 7 -4.796 3.118 1.515 1.00 0.00 C ATOM 102 C CYS A 7 -3.660 4.039 1.943 1.00 0.00 C ATOM 103 O CYS A 7 -3.135 4.809 1.138 1.00 0.00 O ATOM 104 CB CYS A 7 -5.215 3.429 0.078 1.00 0.00 C ATOM 105 SG CYS A 7 -3.951 3.012 -1.162 1.00 0.00 S ATOM 0 H CYS A 7 -6.214 2.357 2.850 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.433 2.092 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.129 2.881 -0.151 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.451 4.490 -0.000 1.00 0.00 H new ATOM 110 N ILE A 8 -3.284 3.951 3.214 1.00 0.00 N ATOM 111 CA ILE A 8 -2.205 4.774 3.750 1.00 0.00 C ATOM 112 C ILE A 8 -0.962 4.700 2.868 1.00 0.00 C ATOM 113 O ILE A 8 -0.630 3.641 2.328 1.00 0.00 O ATOM 114 CB ILE A 8 -1.823 4.350 5.183 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.446 2.866 5.218 1.00 0.00 C ATOM 116 CG2 ILE A 8 -2.966 4.642 6.141 1.00 0.00 C ATOM 117 CD1 ILE A 8 -0.989 2.387 6.581 1.00 0.00 C ATOM 0 H ILE A 8 -3.710 3.319 3.892 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.577 5.798 3.769 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.955 4.928 5.501 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.306 2.274 4.904 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.652 2.684 4.494 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.683 4.338 7.149 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.184 5.710 6.132 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.852 4.088 5.830 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.739 1.327 6.529 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.110 2.953 6.890 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.789 2.536 7.306 1.00 0.00 H new ATOM 129 N PHE A 9 -0.283 5.832 2.723 1.00 0.00 N ATOM 130 CA PHE A 9 0.921 5.901 1.906 1.00 0.00 C ATOM 131 C PHE A 9 2.010 4.995 2.469 1.00 0.00 C ATOM 132 O PHE A 9 2.107 4.797 3.681 1.00 0.00 O ATOM 133 CB PHE A 9 1.431 7.341 1.818 1.00 0.00 C ATOM 134 CG PHE A 9 2.621 7.506 0.910 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.591 7.029 -0.394 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.769 8.136 1.363 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.685 7.180 -1.224 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.865 8.288 0.536 1.00 0.00 C ATOM 139 CZ PHE A 9 4.823 7.810 -0.759 1.00 0.00 C ATOM 0 H PHE A 9 -0.547 6.715 3.161 1.00 0.00 H new ATOM 0 HA PHE A 9 0.667 5.557 0.903 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.624 7.982 1.465 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.697 7.685 2.818 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.704 6.535 -0.763 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.807 8.513 2.374 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.651 6.805 -2.236 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.754 8.780 0.902 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.679 7.929 -1.407 1.00 0.00 H new ATOM 149 N CYS A 10 2.821 4.447 1.575 1.00 0.00 N ATOM 150 CA CYS A 10 3.905 3.554 1.959 1.00 0.00 C ATOM 151 C CYS A 10 5.062 3.677 0.975 1.00 0.00 C ATOM 152 O CYS A 10 4.858 3.635 -0.236 1.00 0.00 O ATOM 153 CB CYS A 10 3.400 2.110 1.998 1.00 0.00 C ATOM 154 SG CYS A 10 2.601 1.570 0.450 1.00 0.00 S ATOM 0 H CYS A 10 2.747 4.607 0.570 1.00 0.00 H new ATOM 0 HA CYS A 10 4.259 3.834 2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.238 1.447 2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.690 2.005 2.819 1.00 0.00 H new ATOM 159 N CYS A 11 6.277 3.841 1.493 1.00 0.00 N ATOM 160 CA CYS A 11 7.448 3.985 0.633 1.00 0.00 C ATOM 161 C CYS A 11 8.617 3.143 1.135 1.00 0.00 C ATOM 162 O CYS A 11 9.253 3.477 2.134 1.00 0.00 O ATOM 163 CB CYS A 11 7.858 5.459 0.561 1.00 0.00 C ATOM 164 SG CYS A 11 9.268 5.813 -0.543 1.00 0.00 S ATOM 0 H CYS A 11 6.475 3.877 2.493 1.00 0.00 H new ATOM 0 HA CYS A 11 7.183 3.629 -0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.000 6.044 0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.107 5.801 1.565 1.00 0.00 H new ATOM 169 N GLY A 12 8.905 2.060 0.416 1.00 0.00 N ATOM 170 CA GLY A 12 10.011 1.196 0.783 1.00 0.00 C ATOM 171 C GLY A 12 11.320 1.691 0.202 1.00 0.00 C ATOM 172 O GLY A 12 11.490 1.713 -1.025 1.00 0.00 O ATOM 0 H GLY A 12 8.391 1.767 -0.415 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.090 1.146 1.869 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.815 0.183 0.430 1.00 0.00 H new ATOM 176 N CYS A 13 12.224 2.102 1.093 1.00 0.00 N ATOM 177 CA CYS A 13 13.533 2.644 0.717 1.00 0.00 C ATOM 178 C CYS A 13 14.383 1.723 -0.127 1.00 0.00 C ATOM 179 O CYS A 13 14.538 1.899 -1.336 1.00 0.00 O ATOM 180 CB CYS A 13 14.370 2.961 1.969 1.00 0.00 C ATOM 181 SG CYS A 13 16.192 3.001 1.660 1.00 0.00 S ATOM 0 H CYS A 13 12.069 2.069 2.101 1.00 0.00 H new ATOM 0 HA CYS A 13 13.289 3.530 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 13 14.058 3.926 2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 13 14.157 2.215 2.735 1.00 0.00 H new ATOM 186 N CYS A 14 15.040 0.832 0.582 1.00 0.00 N ATOM 187 CA CYS A 14 16.023 -0.046 0.012 1.00 0.00 C ATOM 188 C CYS A 14 15.581 -1.503 -0.046 1.00 0.00 C ATOM 189 O CYS A 14 15.438 -2.061 -1.135 1.00 0.00 O ATOM 190 CB CYS A 14 17.259 0.133 0.878 1.00 0.00 C ATOM 191 SG CYS A 14 16.950 1.190 2.359 1.00 0.00 S ATOM 0 H CYS A 14 14.901 0.700 1.584 1.00 0.00 H new ATOM 0 HA CYS A 14 16.204 0.209 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 14 17.613 -0.845 1.203 1.00 0.00 H new ATOM 0 HB3 CYS A 14 18.054 0.578 0.280 1.00 0.00 H new ATOM 196 N HIS A 15 15.361 -2.123 1.113 1.00 0.00 N ATOM 197 CA HIS A 15 14.930 -3.516 1.138 1.00 0.00 C ATOM 198 C HIS A 15 13.730 -3.662 0.216 1.00 0.00 C ATOM 199 O HIS A 15 13.783 -4.366 -0.793 1.00 0.00 O ATOM 200 CB HIS A 15 14.581 -3.947 2.565 1.00 0.00 C ATOM 201 CG HIS A 15 14.398 -5.425 2.723 1.00 0.00 C ATOM 202 ND1 HIS A 15 13.380 -6.143 3.257 1.00 0.00 N flip ATOM 203 CD2 HIS A 15 15.345 -6.346 2.326 1.00 0.00 C flip ATOM 204 CE1 HIS A 15 13.729 -7.467 3.172 1.00 0.00 C flip ATOM 205 NE2 HIS A 15 14.918 -7.564 2.607 1.00 0.00 N flip ATOM 0 H HIS A 15 15.472 -1.691 2.030 1.00 0.00 H new ATOM 0 HA HIS A 15 15.737 -4.162 0.793 1.00 0.00 H new ATOM 0 HB2 HIS A 15 15.371 -3.614 3.238 1.00 0.00 H new ATOM 0 HB3 HIS A 15 13.666 -3.442 2.873 1.00 0.00 H new ATOM 0 HD2 HIS A 15 16.289 -6.108 1.858 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.127 -8.297 3.513 1.00 0.00 H new ATOM 0 HE2 HIS A 15 15.421 -8.431 2.419 1.00 0.00 H new ATOM 214 N ARG A 16 12.675 -2.931 0.541 1.00 0.00 N ATOM 215 CA ARG A 16 11.472 -2.898 -0.276 1.00 0.00 C ATOM 216 C ARG A 16 11.571 -1.754 -1.271 1.00 0.00 C ATOM 217 O ARG A 16 11.015 -0.697 -1.031 1.00 0.00 O ATOM 218 CB ARG A 16 10.229 -2.714 0.595 1.00 0.00 C ATOM 219 CG ARG A 16 9.597 -4.013 1.065 1.00 0.00 C ATOM 220 CD ARG A 16 10.577 -4.883 1.835 1.00 0.00 C ATOM 221 NE ARG A 16 11.516 -5.572 0.951 1.00 0.00 N ATOM 222 CZ ARG A 16 11.153 -6.473 0.042 1.00 0.00 C ATOM 223 NH1 ARG A 16 9.878 -6.810 -0.095 1.00 0.00 N ATOM 224 NH2 ARG A 16 12.070 -7.043 -0.729 1.00 0.00 N ATOM 0 H ARG A 16 12.628 -2.346 1.375 1.00 0.00 H new ATOM 0 HA ARG A 16 11.384 -3.846 -0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.496 -2.117 1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 16 9.488 -2.145 0.034 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.738 -3.789 1.698 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.223 -4.566 0.203 1.00 0.00 H new ATOM 0 HD2 ARG A 16 11.132 -4.265 2.541 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.025 -5.618 2.420 1.00 0.00 H new ATOM 0 HE ARG A 16 12.508 -5.349 1.036 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.170 -6.378 0.498 1.00 0.00 H new ATOM 0 HH12 ARG A 16 9.605 -7.501 -0.794 1.00 0.00 H new ATOM 0 HH21 ARG A 16 13.053 -6.790 -0.625 1.00 0.00 H new ATOM 0 HH22 ARG A 16 11.792 -7.734 -1.426 1.00 0.00 H new ATOM 238 N SER A 17 12.299 -1.956 -2.365 1.00 0.00 N ATOM 239 CA SER A 17 12.474 -0.912 -3.379 1.00 0.00 C ATOM 240 C SER A 17 11.163 -0.624 -4.105 1.00 0.00 C ATOM 241 O SER A 17 11.080 -0.751 -5.327 1.00 0.00 O ATOM 242 CB SER A 17 13.549 -1.326 -4.386 1.00 0.00 C ATOM 243 OG SER A 17 14.803 -1.504 -3.751 1.00 0.00 O ATOM 0 H SER A 17 12.779 -2.831 -2.575 1.00 0.00 H new ATOM 0 HA SER A 17 12.791 -0.001 -2.872 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.253 -2.252 -4.878 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.636 -0.566 -5.162 1.00 0.00 H new ATOM 0 HG SER A 17 14.664 -1.691 -2.799 1.00 0.00 H new ATOM 249 N LYS A 18 10.141 -0.245 -3.348 1.00 0.00 N ATOM 250 CA LYS A 18 8.835 0.049 -3.924 1.00 0.00 C ATOM 251 C LYS A 18 8.098 1.106 -3.109 1.00 0.00 C ATOM 252 O LYS A 18 7.865 0.924 -1.916 1.00 0.00 O ATOM 253 CB LYS A 18 8.010 -1.235 -4.002 1.00 0.00 C ATOM 254 CG LYS A 18 7.965 -2.004 -2.691 1.00 0.00 C ATOM 255 CD LYS A 18 7.293 -3.363 -2.842 1.00 0.00 C ATOM 256 CE LYS A 18 8.112 -4.319 -3.701 1.00 0.00 C ATOM 257 NZ LYS A 18 8.171 -3.894 -5.127 1.00 0.00 N ATOM 0 H LYS A 18 10.191 -0.134 -2.335 1.00 0.00 H new ATOM 0 HA LYS A 18 8.980 0.447 -4.928 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.993 -0.987 -4.304 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.425 -1.878 -4.778 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.980 -2.142 -2.318 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.429 -1.417 -1.946 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.141 -3.803 -1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.307 -3.231 -3.288 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.124 -4.384 -3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.680 -5.318 -3.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.141 -4.733 -5.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.359 -3.280 -5.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.054 -3.372 -5.297 1.00 0.00 H new ATOM 271 N CYS A 19 7.726 2.205 -3.755 1.00 0.00 N ATOM 272 CA CYS A 19 7.012 3.273 -3.070 1.00 0.00 C ATOM 273 C CYS A 19 5.719 3.639 -3.792 1.00 0.00 C ATOM 274 O CYS A 19 5.707 3.862 -5.003 1.00 0.00 O ATOM 275 CB CYS A 19 7.909 4.500 -2.921 1.00 0.00 C ATOM 276 SG CYS A 19 9.330 4.231 -1.813 1.00 0.00 S ATOM 0 H CYS A 19 7.906 2.378 -4.744 1.00 0.00 H new ATOM 0 HA CYS A 19 6.742 2.910 -2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 19 8.276 4.794 -3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.314 5.331 -2.541 1.00 0.00 H new ATOM 281 N GLY A 20 4.635 3.702 -3.027 1.00 0.00 N ATOM 282 CA GLY A 20 3.338 4.046 -3.576 1.00 0.00 C ATOM 283 C GLY A 20 2.243 3.981 -2.528 1.00 0.00 C ATOM 284 O GLY A 20 2.511 4.121 -1.336 1.00 0.00 O ATOM 0 H GLY A 20 4.634 3.518 -2.024 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.377 5.050 -3.998 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.098 3.366 -4.394 1.00 0.00 H new ATOM 288 N MET A 21 1.009 3.764 -2.967 1.00 0.00 N ATOM 289 CA MET A 21 -0.122 3.676 -2.051 1.00 0.00 C ATOM 290 C MET A 21 -0.448 2.219 -1.725 1.00 0.00 C ATOM 291 O MET A 21 -0.649 1.403 -2.624 1.00 0.00 O ATOM 292 CB MET A 21 -1.344 4.368 -2.658 1.00 0.00 C ATOM 293 CG MET A 21 -1.104 5.827 -3.010 1.00 0.00 C ATOM 294 SD MET A 21 -2.561 6.626 -3.710 1.00 0.00 S ATOM 295 CE MET A 21 -3.716 6.479 -2.350 1.00 0.00 C ATOM 0 H MET A 21 0.766 3.646 -3.951 1.00 0.00 H new ATOM 0 HA MET A 21 0.148 4.180 -1.123 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.646 3.831 -3.557 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.174 4.304 -1.954 1.00 0.00 H new ATOM 0 HG2 MET A 21 -0.795 6.366 -2.114 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.281 5.894 -3.722 1.00 0.00 H new ATOM 0 HE1 MET A 21 -4.320 7.384 -2.286 1.00 0.00 H new ATOM 0 HE2 MET A 21 -4.366 5.620 -2.516 1.00 0.00 H new ATOM 0 HE3 MET A 21 -3.166 6.343 -1.419 1.00 0.00 H new ATOM 305 N CYS A 22 -0.497 1.898 -0.432 1.00 0.00 N ATOM 306 CA CYS A 22 -0.799 0.536 0.007 1.00 0.00 C ATOM 307 C CYS A 22 -2.290 0.352 0.288 1.00 0.00 C ATOM 308 O CYS A 22 -2.708 0.291 1.445 1.00 0.00 O ATOM 309 CB CYS A 22 0.013 0.176 1.255 1.00 0.00 C ATOM 310 SG CYS A 22 1.764 -0.217 0.926 1.00 0.00 S ATOM 0 H CYS A 22 -0.332 2.560 0.327 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.521 -0.134 -0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.034 1.008 1.957 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.454 -0.680 1.743 1.00 0.00 H new ATOM 315 N CYS A 23 -3.089 0.256 -0.774 1.00 0.00 N ATOM 316 CA CYS A 23 -4.527 0.069 -0.630 1.00 0.00 C ATOM 317 C CYS A 23 -4.835 -1.356 -0.156 1.00 0.00 C ATOM 318 O CYS A 23 -4.321 -1.797 0.872 1.00 0.00 O ATOM 319 CB CYS A 23 -5.244 0.362 -1.955 1.00 0.00 C ATOM 320 SG CYS A 23 -4.995 2.048 -2.610 1.00 0.00 S ATOM 0 H CYS A 23 -2.764 0.305 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.893 0.770 0.120 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.904 -0.356 -2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.312 0.196 -1.817 1.00 0.00 H new ATOM 325 N LYS A 24 -5.668 -2.071 -0.910 1.00 0.00 N ATOM 326 CA LYS A 24 -6.031 -3.443 -0.566 1.00 0.00 C ATOM 327 C LYS A 24 -4.840 -4.383 -0.716 1.00 0.00 C ATOM 328 O LYS A 24 -4.098 -4.308 -1.695 1.00 0.00 O ATOM 329 CB LYS A 24 -7.189 -3.922 -1.440 1.00 0.00 C ATOM 330 CG LYS A 24 -8.524 -3.257 -1.124 1.00 0.00 C ATOM 331 CD LYS A 24 -9.210 -3.882 0.089 1.00 0.00 C ATOM 332 CE LYS A 24 -8.515 -3.529 1.395 1.00 0.00 C ATOM 333 NZ LYS A 24 -9.195 -4.140 2.569 1.00 0.00 N ATOM 0 H LYS A 24 -6.104 -1.722 -1.763 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.344 -3.454 0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.942 -3.737 -2.485 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.296 -5.000 -1.324 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.364 -2.195 -0.941 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.181 -3.335 -1.990 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.246 -3.546 0.130 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.230 -4.966 -0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.480 -3.868 1.358 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.492 -2.446 1.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.690 -3.875 3.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.176 -3.797 2.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.195 -5.175 2.470 1.00 0.00 H new ATOM 347 N THR A 25 -4.665 -5.267 0.261 1.00 0.00 N ATOM 348 CA THR A 25 -3.567 -6.224 0.240 1.00 0.00 C ATOM 349 C THR A 25 -3.681 -7.168 -0.953 1.00 0.00 C ATOM 350 O THR A 25 -4.818 -7.399 -1.417 1.00 0.00 O ATOM 351 CB THR A 25 -3.520 -7.055 1.536 1.00 0.00 C ATOM 352 OG1 THR A 25 -2.449 -8.003 1.473 1.00 0.00 O ATOM 353 CG2 THR A 25 -4.837 -7.784 1.762 1.00 0.00 C ATOM 354 OXT THR A 25 -2.633 -7.668 -1.414 1.00 0.00 O ATOM 0 H THR A 25 -5.271 -5.340 1.078 1.00 0.00 H new ATOM 0 HA THR A 25 -2.647 -5.646 0.155 1.00 0.00 H new ATOM 0 HB THR A 25 -3.353 -6.374 2.370 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.426 -8.526 2.302 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.779 -8.364 2.683 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.646 -7.058 1.841 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.031 -8.453 0.924 1.00 0.00 H new TER 362 THR A 25