USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 177 hydrogens (7 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 28 LYS NZ :NH3+ 144:sc= 1.27 (180deg=0) USER MOD Set 1.2: A 30 THR OG1 : rot 55:sc= 1.53 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.106 USER MOD Single : A 3 GLN : amide:sc= 0.131 K(o=0.13,f=-4.9!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 12 GLN : amide:sc= -0.375 X(o=-0.38,f=-0.13) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 36:sc= 0.646 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 71:sc= 1.04 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.018 10.974 7.063 1.00 0.00 N HETATM 2 CA PCA A 1 0.186 9.552 6.847 1.00 0.00 C HETATM 3 CB PCA A 1 1.660 9.317 7.197 1.00 0.00 C HETATM 4 CG PCA A 1 1.899 10.396 8.254 1.00 0.00 C HETATM 5 CD PCA A 1 0.872 11.468 7.921 1.00 0.00 C HETATM 6 OE PCA A 1 1.000 12.626 8.280 1.00 0.00 O HETATM 7 C PCA A 1 -0.714 8.736 7.776 1.00 0.00 C HETATM 8 O PCA A 1 -1.323 9.266 8.705 1.00 0.00 O HETATM 0 H2 PCA A 1 0.600 11.514 6.425 1.00 0.00 H new HETATM 0 HA PCA A 1 -0.055 9.250 5.828 1.00 0.00 H new HETATM 0 HB2 PCA A 1 1.834 8.314 7.588 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.311 9.439 6.332 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.757 10.006 9.262 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.915 10.787 8.203 1.00 0.00 H new ATOM 14 N THR A 2 -0.801 7.430 7.538 1.00 0.00 N ATOM 15 CA THR A 2 -1.513 6.501 8.409 1.00 0.00 C ATOM 16 C THR A 2 -0.736 5.189 8.420 1.00 0.00 C ATOM 17 O THR A 2 0.383 5.159 8.929 1.00 0.00 O ATOM 18 CB THR A 2 -2.988 6.449 7.992 1.00 0.00 C ATOM 19 OG1 THR A 2 -3.527 7.756 7.942 1.00 0.00 O ATOM 20 CG2 THR A 2 -3.865 5.634 8.951 1.00 0.00 C ATOM 0 H THR A 2 -0.375 6.983 6.726 1.00 0.00 H new ATOM 0 HA THR A 2 -1.556 6.813 9.453 1.00 0.00 H new ATOM 0 HB THR A 2 -2.998 5.966 7.015 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.468 7.712 7.673 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.895 5.639 8.595 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.501 4.607 8.993 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.823 6.075 9.947 1.00 0.00 H new ATOM 28 N GLN A 3 -1.259 4.126 7.809 1.00 0.00 N ATOM 29 CA GLN A 3 -0.427 2.964 7.496 1.00 0.00 C ATOM 30 C GLN A 3 0.724 3.384 6.581 1.00 0.00 C ATOM 31 O GLN A 3 1.804 2.801 6.621 1.00 0.00 O ATOM 32 CB GLN A 3 -1.232 1.873 6.788 1.00 0.00 C ATOM 33 CG GLN A 3 -2.276 1.224 7.696 1.00 0.00 C ATOM 34 CD GLN A 3 -2.934 0.049 7.085 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.661 -0.390 5.970 1.00 0.00 O ATOM 36 NE2 GLN A 3 -3.806 -0.473 7.915 1.00 0.00 N ATOM 0 H GLN A 3 -2.235 4.045 7.525 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.047 2.569 8.438 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.730 2.302 5.918 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.551 1.106 6.420 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.799 0.921 8.628 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.034 1.964 7.953 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.968 -0.039 8.824 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.321 -1.313 7.652 1.00 0.00 H new ATOM 43 N CYS A 4 0.455 4.366 5.721 1.00 0.00 N ATOM 44 CA CYS A 4 1.360 4.848 4.697 1.00 0.00 C ATOM 45 C CYS A 4 1.067 6.314 4.434 1.00 0.00 C ATOM 46 O CYS A 4 0.048 6.842 4.883 1.00 0.00 O ATOM 47 CB CYS A 4 1.146 4.053 3.407 1.00 0.00 C ATOM 48 SG CYS A 4 -0.573 3.977 2.820 1.00 0.00 S ATOM 0 H CYS A 4 -0.436 4.862 5.725 1.00 0.00 H new ATOM 0 HA CYS A 4 2.391 4.726 5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.762 4.492 2.622 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.505 3.036 3.562 1.00 0.00 H new ATOM 52 N GLN A 5 1.979 6.943 3.697 1.00 0.00 N ATOM 53 CA GLN A 5 1.846 8.239 3.061 1.00 0.00 C ATOM 54 C GLN A 5 1.627 8.043 1.558 1.00 0.00 C ATOM 55 O GLN A 5 0.842 8.770 0.951 1.00 0.00 O ATOM 56 CB GLN A 5 3.120 9.049 3.325 1.00 0.00 C ATOM 57 CG GLN A 5 2.810 10.546 3.234 1.00 0.00 C ATOM 58 CD GLN A 5 4.080 11.388 3.180 1.00 0.00 C ATOM 59 OE1 GLN A 5 4.291 12.148 2.242 1.00 0.00 O ATOM 60 NE2 GLN A 5 4.943 11.257 4.183 1.00 0.00 N ATOM 0 H GLN A 5 2.893 6.526 3.520 1.00 0.00 H new ATOM 0 HA GLN A 5 0.991 8.780 3.467 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.516 8.810 4.312 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.889 8.782 2.599 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.209 10.739 2.345 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.212 10.846 4.095 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.740 10.616 4.950 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.808 11.797 4.185 1.00 0.00 H new ATOM 67 N SER A 6 2.323 7.081 0.942 1.00 0.00 N ATOM 68 CA SER A 6 2.193 6.781 -0.477 1.00 0.00 C ATOM 69 C SER A 6 2.542 5.333 -0.747 1.00 0.00 C ATOM 70 O SER A 6 2.969 4.598 0.131 1.00 0.00 O ATOM 71 CB SER A 6 3.061 7.700 -1.349 1.00 0.00 C ATOM 72 OG SER A 6 4.271 8.064 -0.709 1.00 0.00 O ATOM 0 H SER A 6 2.997 6.487 1.424 1.00 0.00 H new ATOM 0 HA SER A 6 1.152 6.960 -0.746 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.287 7.197 -2.289 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.498 8.600 -1.596 1.00 0.00 H new ATOM 0 HG SER A 6 4.791 8.647 -1.301 1.00 0.00 H new ATOM 77 N VAL A 7 2.361 4.922 -1.996 1.00 0.00 N ATOM 78 CA VAL A 7 2.590 3.556 -2.417 1.00 0.00 C ATOM 79 C VAL A 7 3.981 3.053 -1.999 1.00 0.00 C ATOM 80 O VAL A 7 4.122 1.904 -1.586 1.00 0.00 O ATOM 81 CB VAL A 7 2.311 3.492 -3.925 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.384 4.174 -4.783 1.00 0.00 C ATOM 83 CG2 VAL A 7 2.122 2.042 -4.343 1.00 0.00 C ATOM 0 H VAL A 7 2.048 5.537 -2.747 1.00 0.00 H new ATOM 0 HA VAL A 7 1.912 2.867 -1.914 1.00 0.00 H new ATOM 0 HB VAL A 7 1.396 4.057 -4.104 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.117 4.087 -5.836 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.452 5.227 -4.511 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.347 3.693 -4.612 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.924 1.995 -5.414 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.026 1.477 -4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.280 1.613 -3.799 1.00 0.00 H new ATOM 93 N ARG A 8 4.980 3.938 -2.041 1.00 0.00 N ATOM 94 CA ARG A 8 6.343 3.700 -1.577 1.00 0.00 C ATOM 95 C ARG A 8 6.384 3.008 -0.212 1.00 0.00 C ATOM 96 O ARG A 8 7.151 2.068 -0.019 1.00 0.00 O ATOM 97 CB ARG A 8 7.094 5.036 -1.510 1.00 0.00 C ATOM 98 CG ARG A 8 7.297 5.642 -2.904 1.00 0.00 C ATOM 99 CD ARG A 8 7.967 7.013 -2.778 1.00 0.00 C ATOM 100 NE ARG A 8 8.226 7.598 -4.103 1.00 0.00 N ATOM 101 CZ ARG A 8 8.744 8.819 -4.313 1.00 0.00 C ATOM 102 NH1 ARG A 8 9.052 9.597 -3.268 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.952 9.254 -5.561 1.00 0.00 N ATOM 0 H ARG A 8 4.853 4.878 -2.415 1.00 0.00 H new ATOM 0 HA ARG A 8 6.824 3.029 -2.289 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.537 5.736 -0.886 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.063 4.886 -1.034 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.913 4.980 -3.513 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.337 5.741 -3.412 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.329 7.682 -2.200 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.904 6.915 -2.231 1.00 0.00 H new ATOM 0 HE ARG A 8 7.995 7.035 -4.922 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.893 9.261 -2.318 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.446 10.525 -3.422 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.717 8.658 -6.355 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.346 10.182 -5.719 1.00 0.00 H new ATOM 114 N ASP A 9 5.558 3.459 0.734 1.00 0.00 N ATOM 115 CA ASP A 9 5.465 2.873 2.055 1.00 0.00 C ATOM 116 C ASP A 9 5.103 1.396 1.914 1.00 0.00 C ATOM 117 O ASP A 9 5.800 0.496 2.408 1.00 0.00 O ATOM 118 CB ASP A 9 4.364 3.636 2.788 1.00 0.00 C ATOM 119 CG ASP A 9 4.779 5.047 3.151 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.653 5.185 4.029 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.178 5.968 2.558 1.00 0.00 O ATOM 0 H ASP A 9 4.931 4.251 0.594 1.00 0.00 H new ATOM 0 HA ASP A 9 6.403 2.939 2.606 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.473 3.673 2.161 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.094 3.095 3.695 1.00 0.00 H new ATOM 125 N CYS A 10 4.010 1.150 1.183 1.00 0.00 N ATOM 126 CA CYS A 10 3.580 -0.216 0.980 1.00 0.00 C ATOM 127 C CYS A 10 4.627 -1.010 0.214 1.00 0.00 C ATOM 128 O CYS A 10 4.699 -2.210 0.410 1.00 0.00 O ATOM 129 CB CYS A 10 2.225 -0.384 0.292 1.00 0.00 C ATOM 130 SG CYS A 10 1.191 -1.675 1.035 1.00 0.00 S ATOM 0 H CYS A 10 3.430 1.862 0.739 1.00 0.00 H new ATOM 0 HA CYS A 10 3.456 -0.604 1.991 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.689 0.564 0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.387 -0.620 -0.760 1.00 0.00 H new ATOM 134 N GLN A 11 5.408 -0.401 -0.685 1.00 0.00 N ATOM 135 CA GLN A 11 6.428 -1.141 -1.426 1.00 0.00 C ATOM 136 C GLN A 11 7.448 -1.779 -0.471 1.00 0.00 C ATOM 137 O GLN A 11 8.047 -2.798 -0.804 1.00 0.00 O ATOM 138 CB GLN A 11 7.123 -0.263 -2.474 1.00 0.00 C ATOM 139 CG GLN A 11 6.190 0.073 -3.643 1.00 0.00 C ATOM 140 CD GLN A 11 6.868 1.001 -4.644 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.522 2.173 -4.753 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.845 0.487 -5.384 1.00 0.00 N ATOM 0 H GLN A 11 5.353 0.592 -0.914 1.00 0.00 H new ATOM 0 HA GLN A 11 5.921 -1.942 -1.964 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.466 0.660 -2.006 1.00 0.00 H new ATOM 0 HB3 GLN A 11 8.007 -0.777 -2.851 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.886 -0.846 -4.144 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.283 0.544 -3.264 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.110 -0.491 -5.270 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.330 1.071 -6.066 1.00 0.00 H new ATOM 149 N GLN A 12 7.643 -1.200 0.718 1.00 0.00 N ATOM 150 CA GLN A 12 8.401 -1.861 1.773 1.00 0.00 C ATOM 151 C GLN A 12 7.568 -3.020 2.326 1.00 0.00 C ATOM 152 O GLN A 12 8.061 -4.129 2.508 1.00 0.00 O ATOM 153 CB GLN A 12 8.709 -0.884 2.915 1.00 0.00 C ATOM 154 CG GLN A 12 9.343 0.438 2.456 1.00 0.00 C ATOM 155 CD GLN A 12 9.269 1.484 3.558 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.282 2.022 3.992 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.056 1.778 4.020 1.00 0.00 N ATOM 0 H GLN A 12 7.286 -0.278 0.969 1.00 0.00 H new ATOM 0 HA GLN A 12 9.341 -2.224 1.357 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.785 -0.665 3.450 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.380 -1.370 3.623 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.383 0.270 2.177 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.830 0.803 1.567 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.236 1.310 3.634 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.946 2.472 4.760 1.00 0.00 H new ATOM 164 N TYR A 13 6.301 -2.727 2.634 1.00 0.00 N ATOM 165 CA TYR A 13 5.395 -3.655 3.310 1.00 0.00 C ATOM 166 C TYR A 13 5.088 -4.927 2.501 1.00 0.00 C ATOM 167 O TYR A 13 4.808 -5.978 3.074 1.00 0.00 O ATOM 168 CB TYR A 13 4.094 -2.906 3.621 1.00 0.00 C ATOM 169 CG TYR A 13 3.337 -3.415 4.832 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.797 -3.095 6.125 1.00 0.00 C ATOM 171 CD2 TYR A 13 2.150 -4.154 4.678 1.00 0.00 C ATOM 172 CE1 TYR A 13 3.082 -3.526 7.254 1.00 0.00 C ATOM 173 CE2 TYR A 13 1.439 -4.589 5.809 1.00 0.00 C ATOM 174 CZ TYR A 13 1.904 -4.277 7.096 1.00 0.00 C ATOM 175 OH TYR A 13 1.204 -4.696 8.187 1.00 0.00 O ATOM 0 H TYR A 13 5.872 -1.827 2.417 1.00 0.00 H new ATOM 0 HA TYR A 13 5.891 -3.998 4.218 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.326 -1.852 3.773 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.440 -2.966 2.751 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.701 -2.517 6.248 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.785 -4.387 3.689 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.437 -3.281 8.244 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.533 -5.164 5.688 1.00 0.00 H new ATOM 0 HH TYR A 13 0.416 -5.201 7.896 1.00 0.00 H new ATOM 184 N CYS A 14 5.066 -4.803 1.176 1.00 0.00 N ATOM 185 CA CYS A 14 4.454 -5.729 0.226 1.00 0.00 C ATOM 186 C CYS A 14 5.220 -5.681 -1.088 1.00 0.00 C ATOM 187 O CYS A 14 5.608 -4.607 -1.535 1.00 0.00 O ATOM 188 CB CYS A 14 3.002 -5.310 -0.044 1.00 0.00 C ATOM 189 SG CYS A 14 1.847 -5.834 1.247 1.00 0.00 S ATOM 0 H CYS A 14 5.500 -4.007 0.709 1.00 0.00 H new ATOM 0 HA CYS A 14 4.479 -6.736 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.957 -4.225 -0.142 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.683 -5.729 -0.998 1.00 0.00 H new ATOM 193 N LEU A 15 5.383 -6.839 -1.737 1.00 0.00 N ATOM 194 CA LEU A 15 6.030 -6.926 -3.040 1.00 0.00 C ATOM 195 C LEU A 15 5.213 -6.138 -4.073 1.00 0.00 C ATOM 196 O LEU A 15 5.765 -5.310 -4.795 1.00 0.00 O ATOM 197 CB LEU A 15 6.196 -8.409 -3.426 1.00 0.00 C ATOM 198 CG LEU A 15 7.355 -8.735 -4.388 1.00 0.00 C ATOM 199 CD1 LEU A 15 7.298 -7.962 -5.708 1.00 0.00 C ATOM 200 CD2 LEU A 15 8.726 -8.538 -3.728 1.00 0.00 C ATOM 0 H LEU A 15 5.069 -7.738 -1.370 1.00 0.00 H new ATOM 0 HA LEU A 15 7.024 -6.481 -3.006 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.336 -8.987 -2.513 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.266 -8.751 -3.881 1.00 0.00 H new ATOM 0 HG LEU A 15 7.225 -9.790 -4.628 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.146 -8.245 -6.332 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.370 -8.198 -6.228 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.338 -6.892 -5.505 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.512 -8.779 -4.443 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.831 -7.501 -3.410 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.810 -9.194 -2.861 1.00 0.00 H new ATOM 211 N THR A 16 3.896 -6.377 -4.116 1.00 0.00 N ATOM 212 CA THR A 16 3.000 -5.776 -5.104 1.00 0.00 C ATOM 213 C THR A 16 1.804 -5.081 -4.440 1.00 0.00 C ATOM 214 O THR A 16 0.693 -5.619 -4.424 1.00 0.00 O ATOM 215 CB THR A 16 2.547 -6.852 -6.103 1.00 0.00 C ATOM 216 OG1 THR A 16 3.660 -7.616 -6.526 1.00 0.00 O ATOM 217 CG2 THR A 16 1.907 -6.193 -7.327 1.00 0.00 C ATOM 0 H THR A 16 3.422 -6.998 -3.460 1.00 0.00 H new ATOM 0 HA THR A 16 3.544 -5.001 -5.643 1.00 0.00 H new ATOM 0 HB THR A 16 1.820 -7.499 -5.612 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.364 -8.301 -7.161 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.589 -6.963 -8.030 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.043 -5.607 -7.015 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.633 -5.539 -7.809 1.00 0.00 H new ATOM 225 N PRO A 17 2.004 -3.880 -3.879 1.00 0.00 N ATOM 226 CA PRO A 17 0.926 -3.127 -3.310 1.00 0.00 C ATOM 227 C PRO A 17 -0.112 -2.722 -4.354 1.00 0.00 C ATOM 228 O PRO A 17 0.222 -2.501 -5.515 1.00 0.00 O ATOM 229 CB PRO A 17 1.551 -1.967 -2.541 1.00 0.00 C ATOM 230 CG PRO A 17 3.039 -2.007 -2.834 1.00 0.00 C ATOM 231 CD PRO A 17 3.216 -3.435 -3.246 1.00 0.00 C ATOM 0 HA PRO A 17 0.344 -3.731 -2.614 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.119 -1.017 -2.855 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.364 -2.065 -1.472 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.321 -1.312 -3.625 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.638 -1.754 -1.959 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.058 -3.530 -3.931 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.440 -4.055 -2.378 1.00 0.00 H new ATOM 236 N ASP A 18 -1.372 -2.654 -3.925 1.00 0.00 N ATOM 237 CA ASP A 18 -2.507 -2.255 -4.737 1.00 0.00 C ATOM 238 C ASP A 18 -2.552 -0.727 -4.722 1.00 0.00 C ATOM 239 O ASP A 18 -2.502 -0.085 -5.768 1.00 0.00 O ATOM 240 CB ASP A 18 -3.792 -2.884 -4.161 1.00 0.00 C ATOM 241 CG ASP A 18 -4.883 -3.155 -5.189 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.577 -3.247 -6.392 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.061 -3.223 -4.766 1.00 0.00 O ATOM 0 H ASP A 18 -1.633 -2.885 -2.966 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.419 -2.601 -5.767 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.533 -3.822 -3.670 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.192 -2.222 -3.393 1.00 0.00 H new ATOM 247 N ARG A 19 -2.630 -0.126 -3.525 1.00 0.00 N ATOM 248 CA ARG A 19 -2.582 1.314 -3.363 1.00 0.00 C ATOM 249 C ARG A 19 -2.221 1.658 -1.921 1.00 0.00 C ATOM 250 O ARG A 19 -2.622 0.959 -0.997 1.00 0.00 O ATOM 251 CB ARG A 19 -3.948 1.936 -3.694 1.00 0.00 C ATOM 252 CG ARG A 19 -5.131 1.034 -3.384 1.00 0.00 C ATOM 253 CD ARG A 19 -6.510 1.538 -3.840 1.00 0.00 C ATOM 254 NE ARG A 19 -7.504 0.489 -3.561 1.00 0.00 N ATOM 255 CZ ARG A 19 -7.455 -0.714 -4.154 1.00 0.00 C ATOM 256 NH1 ARG A 19 -6.934 -0.851 -5.375 1.00 0.00 N ATOM 257 NH2 ARG A 19 -7.835 -1.812 -3.502 1.00 0.00 N ATOM 0 H ARG A 19 -2.728 -0.636 -2.647 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.829 1.713 -4.042 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.057 2.865 -3.135 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.970 2.196 -4.752 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.951 0.063 -3.846 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.165 0.872 -2.307 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.771 2.457 -3.315 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.495 1.773 -4.904 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.253 0.682 -2.896 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.568 -0.036 -5.868 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.902 -1.770 -5.816 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.168 -1.744 -2.540 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.793 -2.720 -3.965 1.00 0.00 H new ATOM 268 N CYS A 20 -1.576 2.808 -1.726 1.00 0.00 N ATOM 269 CA CYS A 20 -1.734 3.548 -0.481 1.00 0.00 C ATOM 270 C CYS A 20 -2.986 4.397 -0.664 1.00 0.00 C ATOM 271 O CYS A 20 -3.030 5.227 -1.570 1.00 0.00 O ATOM 272 CB CYS A 20 -0.516 4.422 -0.195 1.00 0.00 C ATOM 273 SG CYS A 20 -0.718 5.402 1.311 1.00 0.00 S ATOM 0 H CYS A 20 -0.949 3.240 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.826 2.875 0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.368 3.791 -0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.343 5.089 -1.040 1.00 0.00 H new ATOM 277 N SER A 21 -4.054 4.116 0.082 1.00 0.00 N ATOM 278 CA SER A 21 -5.364 4.692 -0.163 1.00 0.00 C ATOM 279 C SER A 21 -6.211 4.532 1.093 1.00 0.00 C ATOM 280 O SER A 21 -6.093 3.520 1.773 1.00 0.00 O ATOM 281 CB SER A 21 -5.988 3.981 -1.370 1.00 0.00 C ATOM 282 OG SER A 21 -5.576 4.651 -2.545 1.00 0.00 O ATOM 0 H SER A 21 -4.028 3.478 0.877 1.00 0.00 H new ATOM 0 HA SER A 21 -5.297 5.756 -0.390 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.675 2.937 -1.399 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.075 3.985 -1.292 1.00 0.00 H new ATOM 0 HG SER A 21 -4.655 4.967 -2.436 1.00 0.00 H new ATOM 287 N TYR A 22 -7.036 5.530 1.428 1.00 0.00 N ATOM 288 CA TYR A 22 -7.828 5.548 2.658 1.00 0.00 C ATOM 289 C TYR A 22 -6.953 5.236 3.880 1.00 0.00 C ATOM 290 O TYR A 22 -7.306 4.413 4.722 1.00 0.00 O ATOM 291 CB TYR A 22 -9.024 4.590 2.538 1.00 0.00 C ATOM 292 CG TYR A 22 -9.926 4.863 1.349 1.00 0.00 C ATOM 293 CD1 TYR A 22 -10.874 5.901 1.414 1.00 0.00 C ATOM 294 CD2 TYR A 22 -9.812 4.095 0.175 1.00 0.00 C ATOM 295 CE1 TYR A 22 -11.706 6.164 0.313 1.00 0.00 C ATOM 296 CE2 TYR A 22 -10.642 4.359 -0.926 1.00 0.00 C ATOM 297 CZ TYR A 22 -11.594 5.392 -0.856 1.00 0.00 C ATOM 298 OH TYR A 22 -12.409 5.652 -1.916 1.00 0.00 O ATOM 0 H TYR A 22 -7.172 6.356 0.845 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.227 6.552 2.805 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.651 3.568 2.469 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.617 4.652 3.451 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -10.962 6.496 2.311 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.083 3.300 0.121 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -12.433 6.961 0.365 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.550 3.769 -1.826 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.205 5.031 -2.646 1.00 0.00 H new ATOM 307 N GLY A 23 -5.773 5.864 3.943 1.00 0.00 N ATOM 308 CA GLY A 23 -4.801 5.683 5.017 1.00 0.00 C ATOM 309 C GLY A 23 -4.336 4.232 5.208 1.00 0.00 C ATOM 310 O GLY A 23 -3.724 3.907 6.227 1.00 0.00 O ATOM 0 H GLY A 23 -5.465 6.526 3.231 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.931 6.308 4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.237 6.039 5.950 1.00 0.00 H new ATOM 314 N THR A 24 -4.609 3.370 4.226 1.00 0.00 N ATOM 315 CA THR A 24 -4.389 1.938 4.269 1.00 0.00 C ATOM 316 C THR A 24 -3.455 1.588 3.114 1.00 0.00 C ATOM 317 O THR A 24 -3.666 2.061 1.998 1.00 0.00 O ATOM 318 CB THR A 24 -5.748 1.229 4.134 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.639 1.715 5.119 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.634 -0.289 4.295 1.00 0.00 C ATOM 0 H THR A 24 -5.009 3.675 3.339 1.00 0.00 H new ATOM 0 HA THR A 24 -3.935 1.618 5.207 1.00 0.00 H new ATOM 0 HB THR A 24 -6.118 1.440 3.131 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.904 2.632 4.897 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.620 -0.741 4.191 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.970 -0.687 3.528 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.231 -0.521 5.281 1.00 0.00 H new ATOM 328 N CYS A 25 -2.420 0.782 3.365 1.00 0.00 N ATOM 329 CA CYS A 25 -1.553 0.294 2.301 1.00 0.00 C ATOM 330 C CYS A 25 -2.131 -1.044 1.818 1.00 0.00 C ATOM 331 O CYS A 25 -1.820 -2.125 2.308 1.00 0.00 O ATOM 332 CB CYS A 25 -0.066 0.394 2.696 1.00 0.00 C ATOM 333 SG CYS A 25 0.918 -1.072 2.993 1.00 0.00 S ATOM 0 H CYS A 25 -2.166 0.456 4.298 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.543 0.920 1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.434 0.959 1.909 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.018 0.998 3.602 1.00 0.00 H new ATOM 337 N TYR A 26 -3.089 -0.936 0.894 1.00 0.00 N ATOM 338 CA TYR A 26 -3.749 -2.058 0.248 1.00 0.00 C ATOM 339 C TYR A 26 -2.703 -2.829 -0.543 1.00 0.00 C ATOM 340 O TYR A 26 -1.958 -2.196 -1.290 1.00 0.00 O ATOM 341 CB TYR A 26 -4.791 -1.521 -0.743 1.00 0.00 C ATOM 342 CG TYR A 26 -6.098 -1.048 -0.144 1.00 0.00 C ATOM 343 CD1 TYR A 26 -6.245 0.277 0.303 1.00 0.00 C ATOM 344 CD2 TYR A 26 -7.210 -1.911 -0.145 1.00 0.00 C ATOM 345 CE1 TYR A 26 -7.503 0.735 0.732 1.00 0.00 C ATOM 346 CE2 TYR A 26 -8.472 -1.439 0.253 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.612 -0.124 0.723 1.00 0.00 C ATOM 348 OH TYR A 26 -9.836 0.326 1.113 1.00 0.00 O ATOM 0 H TYR A 26 -3.433 -0.033 0.569 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.227 -2.694 0.993 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.346 -0.692 -1.293 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.010 -2.304 -1.469 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.394 0.941 0.317 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.093 -2.940 -0.453 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.616 1.754 1.071 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.334 -2.088 0.197 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.489 -0.401 1.043 1.00 0.00 H new ATOM 357 N CYS A 27 -2.674 -4.165 -0.431 1.00 0.00 N ATOM 358 CA CYS A 27 -1.780 -5.012 -1.210 1.00 0.00 C ATOM 359 C CYS A 27 -2.557 -5.959 -2.098 1.00 0.00 C ATOM 360 O CYS A 27 -3.557 -6.527 -1.659 1.00 0.00 O ATOM 361 CB CYS A 27 -0.785 -5.781 -0.338 1.00 0.00 C ATOM 362 SG CYS A 27 0.130 -4.756 0.822 1.00 0.00 S ATOM 0 H CYS A 27 -3.276 -4.684 0.208 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.197 -4.343 -1.843 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.325 -6.547 0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.076 -6.298 -0.985 1.00 0.00 H new ATOM 366 N LYS A 28 -2.091 -6.176 -3.333 1.00 0.00 N ATOM 367 CA LYS A 28 -2.807 -6.989 -4.304 1.00 0.00 C ATOM 368 C LYS A 28 -2.582 -8.490 -4.039 1.00 0.00 C ATOM 369 O LYS A 28 -2.539 -9.301 -4.963 1.00 0.00 O ATOM 370 CB LYS A 28 -2.399 -6.538 -5.721 1.00 0.00 C ATOM 371 CG LYS A 28 -3.587 -6.493 -6.692 1.00 0.00 C ATOM 372 CD LYS A 28 -4.177 -7.886 -6.942 1.00 0.00 C ATOM 373 CE LYS A 28 -5.395 -7.851 -7.867 1.00 0.00 C ATOM 374 NZ LYS A 28 -5.962 -9.206 -8.032 1.00 0.00 N ATOM 0 H LYS A 28 -1.212 -5.793 -3.679 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.883 -6.843 -4.209 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.942 -5.550 -5.666 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.642 -7.218 -6.111 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.360 -5.839 -6.289 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.265 -6.060 -7.639 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.412 -8.528 -7.379 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.462 -8.332 -5.989 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.151 -7.182 -7.456 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.109 -7.450 -8.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.998 -9.143 -8.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.587 -9.635 -8.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.700 -9.794 -7.215 1.00 0.00 H new ATOM 384 N THR A 29 -2.501 -8.892 -2.771 1.00 0.00 N ATOM 385 CA THR A 29 -2.258 -10.264 -2.357 1.00 0.00 C ATOM 386 C THR A 29 -3.590 -11.024 -2.354 1.00 0.00 C ATOM 387 O THR A 29 -3.937 -11.700 -1.385 1.00 0.00 O ATOM 388 CB THR A 29 -1.576 -10.238 -0.976 1.00 0.00 C ATOM 389 OG1 THR A 29 -0.666 -9.152 -0.917 1.00 0.00 O ATOM 390 CG2 THR A 29 -0.803 -11.533 -0.704 1.00 0.00 C ATOM 0 H THR A 29 -2.606 -8.250 -1.985 1.00 0.00 H new ATOM 0 HA THR A 29 -1.593 -10.786 -3.045 1.00 0.00 H new ATOM 0 HB THR A 29 -2.357 -10.131 -0.224 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.234 -9.135 -0.038 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.335 -11.478 0.279 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.489 -12.379 -0.733 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.034 -11.664 -1.465 1.00 0.00 H new ATOM 398 N THR A 30 -4.369 -10.893 -3.432 1.00 0.00 N ATOM 399 CA THR A 30 -5.725 -11.412 -3.494 1.00 0.00 C ATOM 400 C THR A 30 -5.672 -12.909 -3.796 1.00 0.00 C ATOM 401 O THR A 30 -5.984 -13.321 -4.912 1.00 0.00 O ATOM 402 CB THR A 30 -6.534 -10.630 -4.543 1.00 0.00 C ATOM 403 OG1 THR A 30 -5.906 -10.719 -5.810 1.00 0.00 O ATOM 404 CG2 THR A 30 -6.689 -9.159 -4.142 1.00 0.00 C ATOM 0 H THR A 30 -4.069 -10.421 -4.285 1.00 0.00 H new ATOM 0 HA THR A 30 -6.230 -11.281 -2.537 1.00 0.00 H new ATOM 0 HB THR A 30 -7.527 -11.075 -4.600 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.784 -11.662 -6.049 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.265 -8.633 -4.903 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.208 -9.095 -3.186 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.704 -8.701 -4.051 1.00 0.00 H new HETATM 412 N NH2 A 31 -5.245 -13.710 -2.823 1.00 0.00 N TER 415 NH2 A 31