USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 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 3 GLN : amide:sc= 0.83 K(o=1.8,f=-1.6) USER MOD Set 1.2: A 24 THR OG1 : rot -61:sc= 0.991 USER MOD Set 2.1: A 5 GLN : amide:sc= 1.06 K(o=1.6,f=1) USER MOD Set 2.2: A 6 SER OG : rot -159:sc= 0.56 USER MOD Single : A 1 PCA N :NH3+ 157:sc= 0 (180deg=-0.48) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) 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 32:sc= 0.693 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= 0.914 (180deg=0.704) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0242 USER MOD Single : A 30 THR OG1 : rot 82:sc= 1.2 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.215 10.668 5.883 1.00 0.00 N HETATM 2 CA PCA A 1 0.797 9.536 6.576 1.00 0.00 C HETATM 3 CB PCA A 1 2.015 10.107 7.314 1.00 0.00 C HETATM 4 CG PCA A 1 1.608 11.565 7.529 1.00 0.00 C HETATM 5 CD PCA A 1 0.585 11.823 6.435 1.00 0.00 C HETATM 6 OE PCA A 1 0.283 12.950 6.078 1.00 0.00 O HETATM 7 C PCA A 1 -0.246 8.968 7.536 1.00 0.00 C HETATM 8 O PCA A 1 -0.329 9.397 8.683 1.00 0.00 O HETATM 0 H2 PCA A 1 0.973 11.291 5.539 1.00 0.00 H new HETATM 0 HA PCA A 1 1.100 8.722 5.918 1.00 0.00 H new HETATM 0 HB2 PCA A 1 2.198 9.592 8.257 1.00 0.00 H new HETATM 0 HB3 PCA A 1 2.926 10.022 6.722 1.00 0.00 H new HETATM 0 HG2 PCA A 1 1.181 11.719 8.520 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.463 12.236 7.443 1.00 0.00 H new ATOM 14 N THR A 2 -1.044 8.016 7.052 1.00 0.00 N ATOM 15 CA THR A 2 -1.931 7.208 7.879 1.00 0.00 C ATOM 16 C THR A 2 -1.200 5.888 8.139 1.00 0.00 C ATOM 17 O THR A 2 -0.085 5.904 8.653 1.00 0.00 O ATOM 18 CB THR A 2 -3.309 7.115 7.201 1.00 0.00 C ATOM 19 OG1 THR A 2 -3.733 8.404 6.806 1.00 0.00 O ATOM 20 CG2 THR A 2 -4.387 6.572 8.148 1.00 0.00 C ATOM 0 H THR A 2 -1.091 7.784 6.060 1.00 0.00 H new ATOM 0 HA THR A 2 -2.153 7.637 8.856 1.00 0.00 H new ATOM 0 HB THR A 2 -3.192 6.441 6.353 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.610 8.342 6.373 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.342 6.525 7.624 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.107 5.573 8.483 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.479 7.232 9.011 1.00 0.00 H new ATOM 28 N GLN A 3 -1.767 4.748 7.739 1.00 0.00 N ATOM 29 CA GLN A 3 -1.019 3.492 7.737 1.00 0.00 C ATOM 30 C GLN A 3 0.104 3.573 6.694 1.00 0.00 C ATOM 31 O GLN A 3 1.169 2.989 6.867 1.00 0.00 O ATOM 32 CB GLN A 3 -1.958 2.317 7.451 1.00 0.00 C ATOM 33 CG GLN A 3 -3.110 2.272 8.459 1.00 0.00 C ATOM 34 CD GLN A 3 -4.156 1.260 8.193 1.00 0.00 C ATOM 35 OE1 GLN A 3 -4.240 0.590 7.168 1.00 0.00 O ATOM 36 NE2 GLN A 3 -4.992 1.195 9.203 1.00 0.00 N ATOM 0 H GLN A 3 -2.731 4.670 7.416 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.573 3.328 8.718 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.358 2.405 6.441 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -1.399 1.382 7.492 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.695 2.087 9.450 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.580 3.255 8.489 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.851 1.788 10.021 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -5.783 0.551 9.170 1.00 0.00 H new ATOM 43 N CYS A 4 -0.153 4.317 5.615 1.00 0.00 N ATOM 44 CA CYS A 4 0.813 4.743 4.615 1.00 0.00 C ATOM 45 C CYS A 4 0.538 6.202 4.294 1.00 0.00 C ATOM 46 O CYS A 4 -0.535 6.725 4.603 1.00 0.00 O ATOM 47 CB CYS A 4 0.664 3.928 3.332 1.00 0.00 C ATOM 48 SG CYS A 4 -1.020 3.864 2.661 1.00 0.00 S ATOM 0 H CYS A 4 -1.094 4.653 5.410 1.00 0.00 H new ATOM 0 HA CYS A 4 1.821 4.600 5.004 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.326 4.346 2.574 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.002 2.910 3.524 1.00 0.00 H new ATOM 52 N GLN A 5 1.515 6.836 3.657 1.00 0.00 N ATOM 53 CA GLN A 5 1.403 8.129 3.011 1.00 0.00 C ATOM 54 C GLN A 5 1.166 7.915 1.517 1.00 0.00 C ATOM 55 O GLN A 5 0.425 8.669 0.885 1.00 0.00 O ATOM 56 CB GLN A 5 2.715 8.897 3.210 1.00 0.00 C ATOM 57 CG GLN A 5 2.529 10.386 2.893 1.00 0.00 C ATOM 58 CD GLN A 5 3.831 11.025 2.425 1.00 0.00 C ATOM 59 OE1 GLN A 5 4.473 11.758 3.170 1.00 0.00 O ATOM 60 NE2 GLN A 5 4.233 10.757 1.186 1.00 0.00 N ATOM 0 H GLN A 5 2.451 6.439 3.576 1.00 0.00 H new ATOM 0 HA GLN A 5 0.575 8.694 3.439 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.058 8.780 4.238 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.488 8.478 2.566 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.768 10.502 2.122 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.166 10.905 3.780 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.677 10.143 0.591 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.098 11.165 0.831 1.00 0.00 H new ATOM 67 N SER A 6 1.867 6.952 0.918 1.00 0.00 N ATOM 68 CA SER A 6 1.971 6.838 -0.530 1.00 0.00 C ATOM 69 C SER A 6 2.366 5.407 -0.879 1.00 0.00 C ATOM 70 O SER A 6 2.950 4.723 -0.050 1.00 0.00 O ATOM 71 CB SER A 6 3.015 7.845 -1.034 1.00 0.00 C ATOM 72 OG SER A 6 2.701 9.160 -0.601 1.00 0.00 O ATOM 0 H SER A 6 2.378 6.230 1.427 1.00 0.00 H new ATOM 0 HA SER A 6 1.019 7.062 -1.010 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.003 7.564 -0.669 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.057 7.817 -2.123 1.00 0.00 H new ATOM 0 HG SER A 6 3.152 9.811 -1.178 1.00 0.00 H new ATOM 77 N VAL A 7 2.050 4.925 -2.085 1.00 0.00 N ATOM 78 CA VAL A 7 2.231 3.533 -2.473 1.00 0.00 C ATOM 79 C VAL A 7 3.595 2.957 -2.066 1.00 0.00 C ATOM 80 O VAL A 7 3.671 1.802 -1.658 1.00 0.00 O ATOM 81 CB VAL A 7 1.933 3.415 -3.975 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.027 4.022 -4.864 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.693 1.956 -4.342 1.00 0.00 C ATOM 0 H VAL A 7 1.656 5.504 -2.826 1.00 0.00 H new ATOM 0 HA VAL A 7 1.527 2.910 -1.921 1.00 0.00 H new ATOM 0 HB VAL A 7 1.032 3.999 -4.165 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.752 3.904 -5.912 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.136 5.082 -4.635 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.972 3.512 -4.677 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.482 1.879 -5.409 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.581 1.370 -4.104 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.844 1.573 -3.776 1.00 0.00 H new ATOM 93 N ARG A 8 4.661 3.763 -2.132 1.00 0.00 N ATOM 94 CA ARG A 8 6.001 3.409 -1.700 1.00 0.00 C ATOM 95 C ARG A 8 6.039 2.757 -0.309 1.00 0.00 C ATOM 96 O ARG A 8 6.759 1.780 -0.107 1.00 0.00 O ATOM 97 CB ARG A 8 6.889 4.657 -1.768 1.00 0.00 C ATOM 98 CG ARG A 8 8.357 4.237 -1.820 1.00 0.00 C ATOM 99 CD ARG A 8 9.271 5.460 -1.960 1.00 0.00 C ATOM 100 NE ARG A 8 10.685 5.067 -2.086 1.00 0.00 N ATOM 101 CZ ARG A 8 11.264 4.594 -3.202 1.00 0.00 C ATOM 102 NH1 ARG A 8 10.533 4.410 -4.308 1.00 0.00 N ATOM 103 NH2 ARG A 8 12.571 4.305 -3.209 1.00 0.00 N ATOM 0 H ARG A 8 4.603 4.712 -2.502 1.00 0.00 H new ATOM 0 HA ARG A 8 6.385 2.647 -2.378 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.637 5.247 -2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.712 5.290 -0.899 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.614 3.687 -0.915 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.516 3.561 -2.660 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.974 6.039 -2.835 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.149 6.108 -1.092 1.00 0.00 H new ATOM 0 HE ARG A 8 11.273 5.162 -1.258 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.537 4.629 -4.303 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.972 4.051 -5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.129 4.444 -2.366 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.009 3.946 -4.057 1.00 0.00 H new ATOM 114 N ASP A 9 5.252 3.274 0.641 1.00 0.00 N ATOM 115 CA ASP A 9 5.073 2.691 1.956 1.00 0.00 C ATOM 116 C ASP A 9 4.680 1.225 1.791 1.00 0.00 C ATOM 117 O ASP A 9 5.334 0.313 2.308 1.00 0.00 O ATOM 118 CB ASP A 9 3.968 3.500 2.645 1.00 0.00 C ATOM 119 CG ASP A 9 4.422 4.899 3.016 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.438 5.012 3.727 1.00 0.00 O ATOM 121 OD2 ASP A 9 3.716 5.834 2.577 1.00 0.00 O ATOM 0 H ASP A 9 4.714 4.129 0.504 1.00 0.00 H new ATOM 0 HA ASP A 9 5.981 2.723 2.557 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.103 3.565 1.985 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.644 2.976 3.544 1.00 0.00 H new ATOM 125 N CYS A 10 3.635 0.990 0.992 1.00 0.00 N ATOM 126 CA CYS A 10 3.258 -0.373 0.694 1.00 0.00 C ATOM 127 C CYS A 10 4.353 -1.111 -0.065 1.00 0.00 C ATOM 128 O CYS A 10 4.489 -2.302 0.145 1.00 0.00 O ATOM 129 CB CYS A 10 1.919 -0.543 -0.034 1.00 0.00 C ATOM 130 SG CYS A 10 0.843 -1.803 0.705 1.00 0.00 S ATOM 0 H CYS A 10 3.057 1.709 0.557 1.00 0.00 H new ATOM 0 HA CYS A 10 3.121 -0.820 1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.394 0.412 -0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.112 -0.807 -1.074 1.00 0.00 H new ATOM 134 N GLN A 11 5.099 -0.474 -0.977 1.00 0.00 N ATOM 135 CA GLN A 11 6.142 -1.179 -1.728 1.00 0.00 C ATOM 136 C GLN A 11 7.170 -1.798 -0.777 1.00 0.00 C ATOM 137 O GLN A 11 7.708 -2.865 -1.055 1.00 0.00 O ATOM 138 CB GLN A 11 6.836 -0.279 -2.757 1.00 0.00 C ATOM 139 CG GLN A 11 5.890 0.187 -3.869 1.00 0.00 C ATOM 140 CD GLN A 11 6.640 0.991 -4.925 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.632 2.219 -4.910 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.310 0.309 -5.848 1.00 0.00 N ATOM 0 H GLN A 11 5.001 0.514 -1.209 1.00 0.00 H new ATOM 0 HA GLN A 11 5.647 -1.976 -2.283 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.251 0.592 -2.250 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.673 -0.819 -3.200 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.416 -0.678 -4.334 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.093 0.796 -3.442 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.299 -0.711 -5.836 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.835 0.805 -6.568 1.00 0.00 H new ATOM 149 N GLN A 12 7.447 -1.134 0.349 1.00 0.00 N ATOM 150 CA GLN A 12 8.274 -1.728 1.392 1.00 0.00 C ATOM 151 C GLN A 12 7.556 -2.929 2.024 1.00 0.00 C ATOM 152 O GLN A 12 8.163 -3.973 2.242 1.00 0.00 O ATOM 153 CB GLN A 12 8.641 -0.672 2.444 1.00 0.00 C ATOM 154 CG GLN A 12 9.449 0.475 1.819 1.00 0.00 C ATOM 155 CD GLN A 12 9.811 1.547 2.837 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.981 1.851 3.039 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.811 2.143 3.480 1.00 0.00 N ATOM 0 H GLN A 12 7.112 -0.193 0.557 1.00 0.00 H new ATOM 0 HA GLN A 12 9.200 -2.093 0.948 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.733 -0.276 2.898 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.220 -1.136 3.242 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.361 0.075 1.376 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.872 0.924 1.011 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.847 1.868 3.290 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.008 2.875 4.163 1.00 0.00 H new ATOM 164 N TYR A 13 6.268 -2.772 2.345 1.00 0.00 N ATOM 165 CA TYR A 13 5.489 -3.788 3.055 1.00 0.00 C ATOM 166 C TYR A 13 5.243 -5.074 2.248 1.00 0.00 C ATOM 167 O TYR A 13 5.236 -6.173 2.796 1.00 0.00 O ATOM 168 CB TYR A 13 4.144 -3.164 3.445 1.00 0.00 C ATOM 169 CG TYR A 13 3.319 -3.970 4.432 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.855 -4.338 5.680 1.00 0.00 C ATOM 171 CD2 TYR A 13 2.001 -4.343 4.106 1.00 0.00 C ATOM 172 CE1 TYR A 13 3.101 -5.120 6.571 1.00 0.00 C ATOM 173 CE2 TYR A 13 1.246 -5.124 4.996 1.00 0.00 C ATOM 174 CZ TYR A 13 1.799 -5.523 6.222 1.00 0.00 C ATOM 175 OH TYR A 13 1.064 -6.290 7.077 1.00 0.00 O ATOM 0 H TYR A 13 5.735 -1.932 2.118 1.00 0.00 H new ATOM 0 HA TYR A 13 6.071 -4.093 3.925 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.329 -2.178 3.871 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.555 -3.015 2.540 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.850 -4.018 5.954 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.569 -4.027 3.168 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.520 -5.411 7.523 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.240 -5.417 4.737 1.00 0.00 H new ATOM 0 HH TYR A 13 0.188 -6.476 6.679 1.00 0.00 H new ATOM 184 N CYS A 14 4.955 -4.910 0.959 1.00 0.00 N ATOM 185 CA CYS A 14 4.364 -5.881 0.043 1.00 0.00 C ATOM 186 C CYS A 14 5.105 -5.814 -1.282 1.00 0.00 C ATOM 187 O CYS A 14 5.388 -4.728 -1.778 1.00 0.00 O ATOM 188 CB CYS A 14 2.885 -5.531 -0.200 1.00 0.00 C ATOM 189 SG CYS A 14 1.789 -6.150 1.106 1.00 0.00 S ATOM 0 H CYS A 14 5.144 -4.024 0.491 1.00 0.00 H new ATOM 0 HA CYS A 14 4.437 -6.880 0.472 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.780 -4.448 -0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.571 -5.946 -1.158 1.00 0.00 H new ATOM 193 N LEU A 15 5.372 -6.974 -1.888 1.00 0.00 N ATOM 194 CA LEU A 15 6.037 -7.042 -3.183 1.00 0.00 C ATOM 195 C LEU A 15 5.174 -6.350 -4.246 1.00 0.00 C ATOM 196 O LEU A 15 5.677 -5.545 -5.025 1.00 0.00 O ATOM 197 CB LEU A 15 6.335 -8.514 -3.528 1.00 0.00 C ATOM 198 CG LEU A 15 7.576 -8.758 -4.408 1.00 0.00 C ATOM 199 CD1 LEU A 15 7.557 -7.975 -5.724 1.00 0.00 C ATOM 200 CD2 LEU A 15 8.882 -8.478 -3.650 1.00 0.00 C ATOM 0 H LEU A 15 5.133 -7.884 -1.494 1.00 0.00 H new ATOM 0 HA LEU A 15 6.990 -6.514 -3.150 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.458 -9.068 -2.597 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.465 -8.932 -4.035 1.00 0.00 H new ATOM 0 HG LEU A 15 7.536 -9.817 -4.663 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.461 -8.196 -6.292 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.683 -8.264 -6.307 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.514 -6.907 -5.511 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.731 -8.663 -4.308 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.897 -7.439 -3.322 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.946 -9.134 -2.782 1.00 0.00 H new ATOM 211 N THR A 16 3.868 -6.655 -4.270 1.00 0.00 N ATOM 212 CA THR A 16 2.929 -6.101 -5.245 1.00 0.00 C ATOM 213 C THR A 16 1.740 -5.418 -4.561 1.00 0.00 C ATOM 214 O THR A 16 0.664 -6.012 -4.439 1.00 0.00 O ATOM 215 CB THR A 16 2.447 -7.212 -6.189 1.00 0.00 C ATOM 216 OG1 THR A 16 3.549 -7.945 -6.684 1.00 0.00 O ATOM 217 CG2 THR A 16 1.704 -6.612 -7.386 1.00 0.00 C ATOM 0 H THR A 16 3.435 -7.298 -3.607 1.00 0.00 H new ATOM 0 HA THR A 16 3.449 -5.338 -5.824 1.00 0.00 H new ATOM 0 HB THR A 16 1.782 -7.864 -5.623 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.229 -8.652 -7.283 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.369 -7.413 -8.045 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.841 -6.048 -7.033 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.373 -5.947 -7.933 1.00 0.00 H new ATOM 225 N PRO A 17 1.893 -4.165 -4.109 1.00 0.00 N ATOM 226 CA PRO A 17 0.780 -3.442 -3.567 1.00 0.00 C ATOM 227 C PRO A 17 -0.276 -3.089 -4.608 1.00 0.00 C ATOM 228 O PRO A 17 -0.016 -3.105 -5.810 1.00 0.00 O ATOM 229 CB PRO A 17 1.344 -2.241 -2.808 1.00 0.00 C ATOM 230 CG PRO A 17 2.828 -2.222 -3.110 1.00 0.00 C ATOM 231 CD PRO A 17 3.064 -3.660 -3.445 1.00 0.00 C ATOM 0 HA PRO A 17 0.224 -4.072 -2.873 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.867 -1.315 -3.131 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.164 -2.336 -1.737 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.072 -1.559 -3.940 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.420 -1.894 -2.255 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.939 -3.762 -4.087 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.265 -4.233 -2.540 1.00 0.00 H new ATOM 236 N ASP A 18 -1.478 -2.779 -4.122 1.00 0.00 N ATOM 237 CA ASP A 18 -2.559 -2.249 -4.927 1.00 0.00 C ATOM 238 C ASP A 18 -2.406 -0.732 -4.946 1.00 0.00 C ATOM 239 O ASP A 18 -2.209 -0.141 -6.007 1.00 0.00 O ATOM 240 CB ASP A 18 -3.922 -2.689 -4.362 1.00 0.00 C ATOM 241 CG ASP A 18 -5.037 -2.620 -5.399 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.776 -3.051 -6.543 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.139 -2.145 -5.041 1.00 0.00 O ATOM 0 H ASP A 18 -1.724 -2.894 -3.139 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.516 -2.633 -5.946 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.843 -3.709 -3.986 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.181 -2.056 -3.513 1.00 0.00 H new ATOM 247 N ARG A 19 -2.503 -0.106 -3.766 1.00 0.00 N ATOM 248 CA ARG A 19 -2.465 1.335 -3.609 1.00 0.00 C ATOM 249 C ARG A 19 -2.149 1.659 -2.155 1.00 0.00 C ATOM 250 O ARG A 19 -2.510 0.898 -1.263 1.00 0.00 O ATOM 251 CB ARG A 19 -3.832 1.954 -3.959 1.00 0.00 C ATOM 252 CG ARG A 19 -5.009 0.989 -3.860 1.00 0.00 C ATOM 253 CD ARG A 19 -6.341 1.463 -4.450 1.00 0.00 C ATOM 254 NE ARG A 19 -7.138 0.259 -4.703 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.108 0.102 -5.608 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.801 1.156 -6.049 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.333 -1.131 -6.061 1.00 0.00 N ATOM 0 H ARG A 19 -2.612 -0.606 -2.883 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.705 1.743 -4.276 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.015 2.799 -3.295 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.788 2.350 -4.974 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.729 0.060 -4.356 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.168 0.754 -2.808 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.856 2.130 -3.759 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.180 2.022 -5.372 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.928 -0.552 -4.121 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.591 2.089 -5.695 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.540 1.027 -6.740 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.774 -1.911 -5.716 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.065 -1.295 -6.753 1.00 0.00 H new ATOM 268 N CYS A 20 -1.599 2.849 -1.914 1.00 0.00 N ATOM 269 CA CYS A 20 -1.903 3.552 -0.677 1.00 0.00 C ATOM 270 C CYS A 20 -3.207 4.297 -0.940 1.00 0.00 C ATOM 271 O CYS A 20 -3.262 5.123 -1.850 1.00 0.00 O ATOM 272 CB CYS A 20 -0.780 4.511 -0.288 1.00 0.00 C ATOM 273 SG CYS A 20 -1.145 5.387 1.250 1.00 0.00 S ATOM 0 H CYS A 20 -0.958 3.333 -2.543 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.000 2.861 0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.151 3.954 -0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.625 5.233 -1.089 1.00 0.00 H new ATOM 277 N SER A 21 -4.294 3.927 -0.263 1.00 0.00 N ATOM 278 CA SER A 21 -5.619 4.441 -0.545 1.00 0.00 C ATOM 279 C SER A 21 -6.496 4.231 0.685 1.00 0.00 C ATOM 280 O SER A 21 -6.288 3.282 1.429 1.00 0.00 O ATOM 281 CB SER A 21 -6.176 3.740 -1.793 1.00 0.00 C ATOM 282 OG SER A 21 -5.762 4.464 -2.934 1.00 0.00 O ATOM 0 H SER A 21 -4.271 3.254 0.503 1.00 0.00 H new ATOM 0 HA SER A 21 -5.593 5.510 -0.757 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.815 2.713 -1.844 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.264 3.693 -1.748 1.00 0.00 H new ATOM 0 HG SER A 21 -4.887 4.871 -2.763 1.00 0.00 H new ATOM 287 N TYR A 22 -7.443 5.141 0.932 1.00 0.00 N ATOM 288 CA TYR A 22 -8.308 5.097 2.109 1.00 0.00 C ATOM 289 C TYR A 22 -7.495 5.054 3.416 1.00 0.00 C ATOM 290 O TYR A 22 -7.925 4.480 4.412 1.00 0.00 O ATOM 291 CB TYR A 22 -9.308 3.946 1.972 1.00 0.00 C ATOM 292 CG TYR A 22 -10.598 4.101 2.754 1.00 0.00 C ATOM 293 CD1 TYR A 22 -11.625 4.918 2.248 1.00 0.00 C ATOM 294 CD2 TYR A 22 -10.809 3.367 3.938 1.00 0.00 C ATOM 295 CE1 TYR A 22 -12.855 5.008 2.922 1.00 0.00 C ATOM 296 CE2 TYR A 22 -12.038 3.460 4.612 1.00 0.00 C ATOM 297 CZ TYR A 22 -13.060 4.276 4.105 1.00 0.00 C ATOM 298 OH TYR A 22 -14.257 4.344 4.755 1.00 0.00 O ATOM 0 H TYR A 22 -7.630 5.932 0.316 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.883 6.021 2.166 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.556 3.828 0.917 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.820 3.025 2.290 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.468 5.478 1.338 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -10.026 2.733 4.327 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.641 5.638 2.532 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -12.196 2.902 5.523 1.00 0.00 H new ATOM 0 HH TYR A 22 -14.229 3.776 5.553 1.00 0.00 H new ATOM 307 N GLY A 23 -6.299 5.656 3.409 1.00 0.00 N ATOM 308 CA GLY A 23 -5.399 5.676 4.556 1.00 0.00 C ATOM 309 C GLY A 23 -4.735 4.323 4.854 1.00 0.00 C ATOM 310 O GLY A 23 -4.032 4.204 5.862 1.00 0.00 O ATOM 0 H GLY A 23 -5.930 6.147 2.595 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.622 6.420 4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.956 5.997 5.436 1.00 0.00 H new ATOM 314 N THR A 24 -4.930 3.331 3.979 1.00 0.00 N ATOM 315 CA THR A 24 -4.454 1.962 4.100 1.00 0.00 C ATOM 316 C THR A 24 -3.553 1.634 2.914 1.00 0.00 C ATOM 317 O THR A 24 -3.846 2.005 1.776 1.00 0.00 O ATOM 318 CB THR A 24 -5.668 1.020 4.171 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.326 1.232 5.402 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.294 -0.463 4.084 1.00 0.00 C ATOM 0 H THR A 24 -5.457 3.478 3.118 1.00 0.00 H new ATOM 0 HA THR A 24 -3.867 1.835 5.010 1.00 0.00 H new ATOM 0 HB THR A 24 -6.301 1.249 3.313 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.714 1.026 6.140 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.198 -1.070 4.140 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.786 -0.655 3.139 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.632 -0.720 4.911 1.00 0.00 H new ATOM 328 N CYS A 25 -2.451 0.927 3.170 1.00 0.00 N ATOM 329 CA CYS A 25 -1.644 0.349 2.106 1.00 0.00 C ATOM 330 C CYS A 25 -2.322 -0.964 1.702 1.00 0.00 C ATOM 331 O CYS A 25 -2.167 -2.011 2.326 1.00 0.00 O ATOM 332 CB CYS A 25 -0.151 0.319 2.488 1.00 0.00 C ATOM 333 SG CYS A 25 0.698 -1.244 2.690 1.00 0.00 S ATOM 0 H CYS A 25 -2.100 0.743 4.110 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.608 0.955 1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.388 0.883 1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.046 0.867 3.425 1.00 0.00 H new ATOM 337 N TYR A 26 -3.198 -0.866 0.702 1.00 0.00 N ATOM 338 CA TYR A 26 -3.880 -2.000 0.111 1.00 0.00 C ATOM 339 C TYR A 26 -2.837 -2.792 -0.655 1.00 0.00 C ATOM 340 O TYR A 26 -2.191 -2.209 -1.526 1.00 0.00 O ATOM 341 CB TYR A 26 -4.938 -1.486 -0.874 1.00 0.00 C ATOM 342 CG TYR A 26 -6.221 -1.017 -0.221 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.194 -1.960 0.155 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.489 0.355 -0.081 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.443 -1.535 0.638 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.769 0.778 0.322 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.735 -0.163 0.708 1.00 0.00 C ATOM 348 OH TYR A 26 -9.961 0.264 1.121 1.00 0.00 O ATOM 0 H TYR A 26 -3.453 0.025 0.277 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.362 -2.613 0.872 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.514 -0.662 -1.448 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.174 -2.280 -1.583 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.980 -3.015 0.072 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.716 1.082 -0.282 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.177 -2.261 0.955 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -8.009 1.831 0.334 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.987 1.244 1.109 1.00 0.00 H new ATOM 357 N CYS A 27 -2.679 -4.092 -0.371 1.00 0.00 N ATOM 358 CA CYS A 27 -1.809 -4.939 -1.177 1.00 0.00 C ATOM 359 C CYS A 27 -2.621 -5.650 -2.248 1.00 0.00 C ATOM 360 O CYS A 27 -3.780 -5.980 -2.009 1.00 0.00 O ATOM 361 CB CYS A 27 -0.928 -5.889 -0.359 1.00 0.00 C ATOM 362 SG CYS A 27 0.052 -5.032 0.883 1.00 0.00 S ATOM 0 H CYS A 27 -3.140 -4.570 0.404 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.091 -4.285 -1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.558 -6.631 0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.262 -6.430 -1.032 1.00 0.00 H new ATOM 366 N LYS A 28 -2.056 -5.885 -3.437 1.00 0.00 N ATOM 367 CA LYS A 28 -2.798 -6.586 -4.464 1.00 0.00 C ATOM 368 C LYS A 28 -2.882 -8.049 -4.037 1.00 0.00 C ATOM 369 O LYS A 28 -3.964 -8.624 -3.932 1.00 0.00 O ATOM 370 CB LYS A 28 -2.116 -6.357 -5.821 1.00 0.00 C ATOM 371 CG LYS A 28 -3.169 -6.308 -6.930 1.00 0.00 C ATOM 372 CD LYS A 28 -2.561 -6.017 -8.313 1.00 0.00 C ATOM 373 CE LYS A 28 -1.992 -4.593 -8.467 1.00 0.00 C ATOM 374 NZ LYS A 28 -3.026 -3.542 -8.380 1.00 0.00 N ATOM 0 H LYS A 28 -1.111 -5.604 -3.699 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.817 -6.218 -4.583 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.552 -5.425 -5.802 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.403 -7.157 -6.019 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.700 -7.259 -6.964 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.906 -5.540 -6.693 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.766 -6.737 -8.506 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.325 -6.175 -9.074 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.243 -4.422 -7.694 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.482 -4.514 -9.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.569 -2.611 -8.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.619 -3.567 -9.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.619 -3.707 -7.542 1.00 0.00 H new ATOM 384 N THR A 29 -1.732 -8.630 -3.694 1.00 0.00 N ATOM 385 CA THR A 29 -1.620 -9.991 -3.192 1.00 0.00 C ATOM 386 C THR A 29 -2.074 -10.099 -1.723 1.00 0.00 C ATOM 387 O THR A 29 -1.384 -10.709 -0.909 1.00 0.00 O ATOM 388 CB THR A 29 -0.159 -10.440 -3.384 1.00 0.00 C ATOM 389 OG1 THR A 29 0.369 -9.852 -4.559 1.00 0.00 O ATOM 390 CG2 THR A 29 -0.033 -11.963 -3.495 1.00 0.00 C ATOM 0 H THR A 29 -0.833 -8.152 -3.761 1.00 0.00 H new ATOM 0 HA THR A 29 -2.284 -10.652 -3.749 1.00 0.00 H new ATOM 0 HB THR A 29 0.398 -10.115 -2.505 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.299 -10.138 -4.678 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.015 -12.233 -3.629 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.413 -12.427 -2.585 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.611 -12.315 -4.350 1.00 0.00 H new ATOM 398 N THR A 30 -3.243 -9.552 -1.367 1.00 0.00 N ATOM 399 CA THR A 30 -3.808 -9.752 -0.033 1.00 0.00 C ATOM 400 C THR A 30 -4.393 -11.166 0.039 1.00 0.00 C ATOM 401 O THR A 30 -5.604 -11.359 -0.009 1.00 0.00 O ATOM 402 CB THR A 30 -4.828 -8.653 0.314 1.00 0.00 C ATOM 403 OG1 THR A 30 -4.198 -7.392 0.237 1.00 0.00 O ATOM 404 CG2 THR A 30 -5.347 -8.777 1.752 1.00 0.00 C ATOM 0 H THR A 30 -3.811 -8.971 -1.983 1.00 0.00 H new ATOM 0 HA THR A 30 -3.029 -9.667 0.724 1.00 0.00 H new ATOM 0 HB THR A 30 -5.653 -8.758 -0.390 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.170 -7.097 -0.697 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.064 -7.980 1.950 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.834 -9.743 1.881 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.512 -8.696 2.448 1.00 0.00 H new HETATM 412 N NH2 A 31 -3.522 -12.168 0.126 1.00 0.00 N TER 415 NH2 A 31