USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 187 hydrogens (23 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 4 HYP H : A 4 HYP N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 SER C :(H bumps) USER MOD NoAdj-H: A 21 HYP H : A 21 HYP N : A 20 ASN C :(H bumps) USER MOD Set 1.1: A 20 ASN :FLIP amide:sc= 0.334 F(o=-1.1,f=1.2) USER MOD Set 1.2: A 23 THR OG1 : rot -76:sc= 0.858 USER MOD Set 2.1: A 3 SER OG : rot 180:sc= 0.0998 USER MOD Set 2.2: A 6 SER OG : rot 109:sc= 0.809 USER MOD Single : A 1 CYS N :NH3+ -133:sc= 0.155 (180deg=0.00185) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HYP OD1 : rot 58:sc= 1.21 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0738 USER MOD Single : A 9 SER OG : rot 180:sc= -1.15 USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -140:sc= -1.37! USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.878 F(o=-5.6!,f=-0.88) USER MOD Single : A 18 SER OG : rot 37:sc= 1.25 USER MOD Single : A 21 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -156:sc= -0.112 (180deg=-0.755) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 20.397 5.341 10.640 1.00 0.00 N ATOM 2 CA CYS A 1 20.123 4.727 9.312 1.00 0.00 C ATOM 3 C CYS A 1 20.998 5.411 8.258 1.00 0.00 C ATOM 4 O CYS A 1 21.754 6.316 8.555 1.00 0.00 O ATOM 5 CB CYS A 1 18.639 4.910 8.956 1.00 0.00 C ATOM 6 SG CYS A 1 18.020 6.613 8.875 1.00 0.00 S ATOM 0 H1 CYS A 1 20.532 4.591 11.348 1.00 0.00 H new ATOM 0 H2 CYS A 1 21.257 5.922 10.583 1.00 0.00 H new ATOM 0 H3 CYS A 1 19.593 5.939 10.918 1.00 0.00 H new ATOM 0 HA CYS A 1 20.352 3.662 9.342 1.00 0.00 H new ATOM 0 HB2 CYS A 1 18.461 4.438 7.990 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.044 4.367 9.691 1.00 0.00 H new ATOM 13 N LYS A 2 20.862 4.945 7.053 1.00 0.00 N ATOM 14 CA LYS A 2 21.645 5.507 5.921 1.00 0.00 C ATOM 15 C LYS A 2 20.796 6.076 4.793 1.00 0.00 C ATOM 16 O LYS A 2 19.652 5.714 4.615 1.00 0.00 O ATOM 17 CB LYS A 2 22.552 4.391 5.401 1.00 0.00 C ATOM 18 CG LYS A 2 23.671 4.232 6.463 1.00 0.00 C ATOM 19 CD LYS A 2 24.880 3.422 5.945 1.00 0.00 C ATOM 20 CE LYS A 2 25.809 3.166 7.158 1.00 0.00 C ATOM 21 NZ LYS A 2 26.943 2.273 6.782 1.00 0.00 N ATOM 0 H LYS A 2 20.231 4.185 6.799 1.00 0.00 H new ATOM 0 HA LYS A 2 22.215 6.359 6.292 1.00 0.00 H new ATOM 0 HB2 LYS A 2 21.997 3.462 5.275 1.00 0.00 H new ATOM 0 HB3 LYS A 2 22.970 4.647 4.427 1.00 0.00 H new ATOM 0 HG2 LYS A 2 24.009 5.219 6.778 1.00 0.00 H new ATOM 0 HG3 LYS A 2 23.261 3.740 7.345 1.00 0.00 H new ATOM 0 HD2 LYS A 2 24.553 2.480 5.505 1.00 0.00 H new ATOM 0 HD3 LYS A 2 25.407 3.972 5.165 1.00 0.00 H new ATOM 0 HE2 LYS A 2 26.196 4.114 7.531 1.00 0.00 H new ATOM 0 HE3 LYS A 2 25.238 2.714 7.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 27.551 2.116 7.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 26.571 1.361 6.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 27.499 2.718 6.024 1.00 0.00 H new ATOM 35 N SER A 3 21.395 6.951 4.039 1.00 0.00 N ATOM 36 CA SER A 3 20.707 7.591 2.911 1.00 0.00 C ATOM 37 C SER A 3 20.933 6.740 1.665 1.00 0.00 C ATOM 38 O SER A 3 21.746 5.834 1.660 1.00 0.00 O ATOM 39 CB SER A 3 21.310 8.990 2.744 1.00 0.00 C ATOM 40 OG SER A 3 22.711 8.756 2.898 1.00 0.00 O ATOM 0 H SER A 3 22.361 7.251 4.170 1.00 0.00 H new ATOM 0 HA SER A 3 19.633 7.677 3.078 1.00 0.00 H new ATOM 0 HB2 SER A 3 21.077 9.416 1.768 1.00 0.00 H new ATOM 0 HB3 SER A 3 20.932 9.685 3.494 1.00 0.00 H new ATOM 0 HG SER A 3 23.196 9.602 2.805 1.00 0.00 H new HETATM 46 N HYP A 4 20.209 7.043 0.628 1.00 0.00 N HETATM 47 CA HYP A 4 20.521 6.529 -0.724 1.00 0.00 C HETATM 48 C HYP A 4 21.996 6.547 -1.053 1.00 0.00 C HETATM 49 O HYP A 4 22.752 7.372 -0.576 1.00 0.00 O HETATM 50 CB HYP A 4 19.692 7.402 -1.674 1.00 0.00 C HETATM 51 CG HYP A 4 19.125 8.527 -0.751 1.00 0.00 C HETATM 52 CD HYP A 4 19.026 7.922 0.641 1.00 0.00 C HETATM 53 OD1 HYP A 4 17.768 8.663 -1.119 1.00 0.00 O HETATM 0 HD23 HYP A 4 18.099 7.369 0.789 1.00 0.00 H new HETATM 0 HD22 HYP A 4 19.077 8.676 1.427 1.00 0.00 H new HETATM 0 HG HYP A 4 19.717 9.440 -0.808 1.00 0.00 H new HETATM 0 HD1 HYP A 4 17.309 7.805 -1.000 1.00 0.00 H new HETATM 0 HB3 HYP A 4 20.305 7.814 -2.476 1.00 0.00 H new HETATM 0 HB2 HYP A 4 18.892 6.831 -2.146 1.00 0.00 H new HETATM 0 HA HYP A 4 20.266 5.473 -0.811 1.00 0.00 H new ATOM 61 N GLY A 5 22.374 5.613 -1.874 1.00 0.00 N ATOM 62 CA GLY A 5 23.805 5.547 -2.260 1.00 0.00 C ATOM 63 C GLY A 5 24.562 4.711 -1.248 1.00 0.00 C ATOM 64 O GLY A 5 25.487 4.011 -1.613 1.00 0.00 O ATOM 0 H GLY A 5 21.767 4.905 -2.288 1.00 0.00 H new ATOM 0 HA2 GLY A 5 23.905 5.112 -3.255 1.00 0.00 H new ATOM 0 HA3 GLY A 5 24.227 6.551 -2.307 1.00 0.00 H new ATOM 68 N SER A 6 24.142 4.811 -0.005 1.00 0.00 N ATOM 69 CA SER A 6 24.800 4.035 1.096 1.00 0.00 C ATOM 70 C SER A 6 24.646 2.632 0.591 1.00 0.00 C ATOM 71 O SER A 6 23.630 2.364 -0.004 1.00 0.00 O ATOM 72 CB SER A 6 24.042 4.167 2.386 1.00 0.00 C ATOM 73 OG SER A 6 24.114 5.551 2.697 1.00 0.00 O ATOM 0 H SER A 6 23.366 5.402 0.294 1.00 0.00 H new ATOM 0 HA SER A 6 25.820 4.357 1.303 1.00 0.00 H new ATOM 0 HB2 SER A 6 23.009 3.838 2.275 1.00 0.00 H new ATOM 0 HB3 SER A 6 24.488 3.559 3.173 1.00 0.00 H new ATOM 0 HG SER A 6 23.234 5.962 2.568 1.00 0.00 H new ATOM 79 N SER A 7 25.561 1.759 0.830 1.00 0.00 N ATOM 80 CA SER A 7 25.395 0.382 0.296 1.00 0.00 C ATOM 81 C SER A 7 24.628 -0.521 1.231 1.00 0.00 C ATOM 82 O SER A 7 24.938 -0.632 2.403 1.00 0.00 O ATOM 83 CB SER A 7 26.794 -0.234 0.019 1.00 0.00 C ATOM 84 OG SER A 7 27.737 0.733 0.480 1.00 0.00 O ATOM 0 H SER A 7 26.413 1.927 1.366 1.00 0.00 H new ATOM 0 HA SER A 7 24.816 0.461 -0.624 1.00 0.00 H new ATOM 0 HB2 SER A 7 26.916 -1.182 0.544 1.00 0.00 H new ATOM 0 HB3 SER A 7 26.929 -0.438 -1.043 1.00 0.00 H new ATOM 0 HG SER A 7 28.647 0.399 0.333 1.00 0.00 H new ATOM 90 N CYS A 8 23.638 -1.145 0.660 1.00 0.00 N ATOM 91 CA CYS A 8 22.783 -2.067 1.453 1.00 0.00 C ATOM 92 C CYS A 8 22.803 -3.529 1.008 1.00 0.00 C ATOM 93 O CYS A 8 23.534 -3.963 0.139 1.00 0.00 O ATOM 94 CB CYS A 8 21.380 -1.501 1.368 1.00 0.00 C ATOM 95 SG CYS A 8 20.883 -1.022 -0.308 1.00 0.00 S ATOM 0 H CYS A 8 23.384 -1.056 -0.324 1.00 0.00 H new ATOM 0 HA CYS A 8 23.173 -2.110 2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.676 -2.242 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.310 -0.631 2.020 1.00 0.00 H new ATOM 100 N SER A 9 21.943 -4.208 1.702 1.00 0.00 N ATOM 101 CA SER A 9 21.629 -5.649 1.591 1.00 0.00 C ATOM 102 C SER A 9 20.115 -5.493 1.378 1.00 0.00 C ATOM 103 O SER A 9 19.552 -4.539 1.889 1.00 0.00 O ATOM 104 CB SER A 9 21.989 -6.310 2.931 1.00 0.00 C ATOM 105 OG SER A 9 21.882 -7.711 2.733 1.00 0.00 O ATOM 0 H SER A 9 21.383 -3.758 2.426 1.00 0.00 H new ATOM 0 HA SER A 9 22.132 -6.252 0.836 1.00 0.00 H new ATOM 0 HB2 SER A 9 22.999 -6.038 3.238 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.315 -5.978 3.721 1.00 0.00 H new ATOM 0 HG SER A 9 22.106 -8.177 3.566 1.00 0.00 H new HETATM 111 N HYP A 10 19.475 -6.393 0.667 1.00 0.00 N HETATM 112 CA HYP A 10 18.047 -6.219 0.251 1.00 0.00 C HETATM 113 C HYP A 10 17.237 -5.759 1.463 1.00 0.00 C HETATM 114 O HYP A 10 16.351 -4.925 1.423 1.00 0.00 O HETATM 115 CB HYP A 10 17.655 -7.614 -0.293 1.00 0.00 C HETATM 116 CG HYP A 10 18.731 -8.533 0.355 1.00 0.00 C HETATM 117 CD HYP A 10 20.007 -7.704 0.208 1.00 0.00 C HETATM 118 OD1 HYP A 10 18.907 -9.638 -0.516 1.00 0.00 O HETATM 0 HD23 HYP A 10 20.376 -7.675 -0.817 1.00 0.00 H new HETATM 0 HD22 HYP A 10 20.823 -8.070 0.831 1.00 0.00 H new HETATM 0 HG HYP A 10 18.490 -8.851 1.369 1.00 0.00 H new HETATM 0 HD1 HYP A 10 19.581 -10.244 -0.144 1.00 0.00 H new HETATM 0 HB3 HYP A 10 16.645 -7.898 0.003 1.00 0.00 H new HETATM 0 HB2 HYP A 10 17.690 -7.651 -1.382 1.00 0.00 H new HETATM 0 HA HYP A 10 17.867 -5.460 -0.511 1.00 0.00 H new ATOM 126 N THR A 11 17.646 -6.378 2.530 1.00 0.00 N ATOM 127 CA THR A 11 17.027 -6.127 3.859 1.00 0.00 C ATOM 128 C THR A 11 18.111 -5.706 4.871 1.00 0.00 C ATOM 129 O THR A 11 18.110 -6.225 5.969 1.00 0.00 O ATOM 130 CB THR A 11 16.314 -7.444 4.294 1.00 0.00 C ATOM 131 OG1 THR A 11 15.509 -7.841 3.188 1.00 0.00 O ATOM 132 CG2 THR A 11 15.241 -7.170 5.358 1.00 0.00 C ATOM 0 H THR A 11 18.401 -7.064 2.538 1.00 0.00 H new ATOM 0 HA THR A 11 16.301 -5.315 3.813 1.00 0.00 H new ATOM 0 HB THR A 11 17.075 -8.146 4.636 1.00 0.00 H new ATOM 0 HG1 THR A 11 15.036 -8.671 3.408 1.00 0.00 H new ATOM 0 HG21 THR A 11 14.762 -8.107 5.641 1.00 0.00 H new ATOM 0 HG22 THR A 11 15.705 -6.720 6.236 1.00 0.00 H new ATOM 0 HG23 THR A 11 14.493 -6.488 4.953 1.00 0.00 H new ATOM 140 N SER A 12 19.017 -4.801 4.533 1.00 0.00 N ATOM 141 CA SER A 12 20.049 -4.421 5.565 1.00 0.00 C ATOM 142 C SER A 12 19.376 -4.033 6.872 1.00 0.00 C ATOM 143 O SER A 12 19.839 -4.367 7.942 1.00 0.00 O ATOM 144 CB SER A 12 20.904 -3.215 5.107 1.00 0.00 C ATOM 145 OG SER A 12 21.817 -3.752 4.163 1.00 0.00 O ATOM 0 H SER A 12 19.086 -4.330 3.631 1.00 0.00 H new ATOM 0 HA SER A 12 20.689 -5.293 5.699 1.00 0.00 H new ATOM 0 HB2 SER A 12 20.284 -2.438 4.659 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.427 -2.760 5.948 1.00 0.00 H new ATOM 0 HG SER A 12 22.698 -3.341 4.290 1.00 0.00 H new ATOM 151 N TYR A 13 18.294 -3.316 6.694 1.00 0.00 N ATOM 152 CA TYR A 13 17.442 -2.796 7.807 1.00 0.00 C ATOM 153 C TYR A 13 18.266 -1.622 8.341 1.00 0.00 C ATOM 154 O TYR A 13 18.179 -1.230 9.487 1.00 0.00 O ATOM 155 CB TYR A 13 17.230 -3.917 8.894 1.00 0.00 C ATOM 156 CG TYR A 13 15.734 -4.188 9.136 1.00 0.00 C ATOM 157 CD1 TYR A 13 14.824 -3.161 9.308 1.00 0.00 C ATOM 158 CD2 TYR A 13 15.278 -5.492 9.193 1.00 0.00 C ATOM 159 CE1 TYR A 13 13.491 -3.440 9.531 1.00 0.00 C ATOM 160 CE2 TYR A 13 13.945 -5.768 9.417 1.00 0.00 C ATOM 161 CZ TYR A 13 13.041 -4.743 9.589 1.00 0.00 C ATOM 162 OH TYR A 13 11.711 -5.029 9.820 1.00 0.00 O ATOM 0 H TYR A 13 17.950 -3.057 5.769 1.00 0.00 H new ATOM 0 HA TYR A 13 16.439 -2.495 7.504 1.00 0.00 H new ATOM 0 HB2 TYR A 13 17.720 -4.836 8.572 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.702 -3.614 9.828 1.00 0.00 H new ATOM 0 HD1 TYR A 13 15.158 -2.135 9.268 1.00 0.00 H new ATOM 0 HD2 TYR A 13 15.975 -6.306 9.060 1.00 0.00 H new ATOM 0 HE1 TYR A 13 12.791 -2.628 9.662 1.00 0.00 H new ATOM 0 HE2 TYR A 13 13.608 -6.793 9.458 1.00 0.00 H new ATOM 0 HH TYR A 13 11.581 -6.000 9.826 1.00 0.00 H new ATOM 172 N ASN A 14 19.055 -1.101 7.430 1.00 0.00 N ATOM 173 CA ASN A 14 19.951 0.050 7.731 1.00 0.00 C ATOM 174 C ASN A 14 19.687 1.290 6.868 1.00 0.00 C ATOM 175 O ASN A 14 20.301 2.318 7.079 1.00 0.00 O ATOM 176 CB ASN A 14 21.404 -0.419 7.536 1.00 0.00 C ATOM 177 CG ASN A 14 22.400 0.701 7.847 1.00 0.00 C ATOM 178 OD1 ASN A 14 23.145 1.175 6.897 1.00 0.00 O flip ATOM 179 ND2 ASN A 14 22.515 1.160 8.962 1.00 0.00 N flip ATOM 0 H ASN A 14 19.113 -1.438 6.469 1.00 0.00 H new ATOM 0 HA ASN A 14 19.755 0.360 8.758 1.00 0.00 H new ATOM 0 HB2 ASN A 14 21.602 -1.274 8.183 1.00 0.00 H new ATOM 0 HB3 ASN A 14 21.544 -0.757 6.509 1.00 0.00 H new ATOM 0 HD21 ASN A 14 21.939 0.801 9.723 1.00 0.00 H new ATOM 0 HD22 ASN A 14 23.188 1.905 9.140 1.00 0.00 H new ATOM 186 N CYS A 15 18.789 1.204 5.923 1.00 0.00 N ATOM 187 CA CYS A 15 18.531 2.392 5.077 1.00 0.00 C ATOM 188 C CYS A 15 17.337 3.128 5.635 1.00 0.00 C ATOM 189 O CYS A 15 16.337 2.536 5.995 1.00 0.00 O ATOM 190 CB CYS A 15 18.261 1.927 3.652 1.00 0.00 C ATOM 191 SG CYS A 15 19.622 1.024 2.870 1.00 0.00 S ATOM 0 H CYS A 15 18.235 0.376 5.707 1.00 0.00 H new ATOM 0 HA CYS A 15 19.390 3.063 5.071 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.377 1.290 3.655 1.00 0.00 H new ATOM 0 HB3 CYS A 15 18.024 2.798 3.041 1.00 0.00 H new ATOM 196 N CYS A 16 17.492 4.421 5.684 1.00 0.00 N ATOM 197 CA CYS A 16 16.397 5.298 6.212 1.00 0.00 C ATOM 198 C CYS A 16 15.065 5.072 5.487 1.00 0.00 C ATOM 199 O CYS A 16 14.013 5.437 5.972 1.00 0.00 O ATOM 200 CB CYS A 16 16.838 6.752 6.056 1.00 0.00 C ATOM 201 SG CYS A 16 18.333 7.217 6.968 1.00 0.00 S ATOM 0 H CYS A 16 18.331 4.915 5.381 1.00 0.00 H new ATOM 0 HA CYS A 16 16.227 5.050 7.260 1.00 0.00 H new ATOM 0 HB2 CYS A 16 17.003 6.952 4.997 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.021 7.398 6.379 1.00 0.00 H new ATOM 206 N ARG A 17 15.170 4.472 4.332 1.00 0.00 N ATOM 207 CA ARG A 17 13.970 4.186 3.495 1.00 0.00 C ATOM 208 C ARG A 17 13.806 2.724 3.053 1.00 0.00 C ATOM 209 O ARG A 17 12.821 2.088 3.369 1.00 0.00 O ATOM 210 CB ARG A 17 14.063 5.112 2.278 1.00 0.00 C ATOM 211 CG ARG A 17 13.958 6.579 2.749 1.00 0.00 C ATOM 212 CD ARG A 17 13.528 7.501 1.596 1.00 0.00 C ATOM 213 NE ARG A 17 12.101 7.193 1.277 1.00 0.00 N ATOM 214 CZ ARG A 17 11.717 7.064 0.045 1.00 0.00 C ATOM 215 NH1 ARG A 17 11.845 5.911 -0.526 1.00 0.00 N ATOM 216 NH2 ARG A 17 11.225 8.110 -0.537 1.00 0.00 N ATOM 0 H ARG A 17 16.053 4.163 3.926 1.00 0.00 H new ATOM 0 HA ARG A 17 13.084 4.368 4.103 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.006 4.952 1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 17 13.264 4.886 1.572 1.00 0.00 H new ATOM 0 HG2 ARG A 17 13.239 6.652 3.565 1.00 0.00 H new ATOM 0 HG3 ARG A 17 14.920 6.908 3.142 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.639 8.547 1.881 1.00 0.00 H new ATOM 0 HD3 ARG A 17 14.159 7.340 0.722 1.00 0.00 H new ATOM 0 HE ARG A 17 11.425 7.084 2.033 1.00 0.00 H new ATOM 0 HH11 ARG A 17 12.241 5.127 -0.008 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.550 5.786 -1.494 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.152 8.990 -0.027 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.910 8.054 -1.506 1.00 0.00 H new ATOM 230 N SER A 18 14.795 2.253 2.338 1.00 0.00 N ATOM 231 CA SER A 18 14.850 0.852 1.787 1.00 0.00 C ATOM 232 C SER A 18 16.154 0.731 0.986 1.00 0.00 C ATOM 233 O SER A 18 16.896 1.693 0.903 1.00 0.00 O ATOM 234 CB SER A 18 13.672 0.560 0.804 1.00 0.00 C ATOM 235 OG SER A 18 12.559 0.158 1.584 1.00 0.00 O ATOM 0 H SER A 18 15.614 2.811 2.098 1.00 0.00 H new ATOM 0 HA SER A 18 14.788 0.149 2.618 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.431 1.448 0.220 1.00 0.00 H new ATOM 0 HB3 SER A 18 13.947 -0.222 0.096 1.00 0.00 H new ATOM 0 HG SER A 18 12.542 0.671 2.419 1.00 0.00 H new ATOM 241 N CYS A 19 16.378 -0.426 0.416 1.00 0.00 N ATOM 242 CA CYS A 19 17.612 -0.673 -0.395 1.00 0.00 C ATOM 243 C CYS A 19 17.291 -0.640 -1.890 1.00 0.00 C ATOM 244 O CYS A 19 16.138 -0.774 -2.242 1.00 0.00 O ATOM 245 CB CYS A 19 18.187 -2.047 -0.064 1.00 0.00 C ATOM 246 SG CYS A 19 19.679 -2.500 -0.977 1.00 0.00 S ATOM 0 H CYS A 19 15.747 -1.225 0.479 1.00 0.00 H new ATOM 0 HA CYS A 19 18.332 0.109 -0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 19 18.409 -2.082 1.003 1.00 0.00 H new ATOM 0 HB3 CYS A 19 17.421 -2.799 -0.256 1.00 0.00 H new ATOM 251 N ASN A 20 18.306 -0.469 -2.699 1.00 0.00 N ATOM 252 CA ASN A 20 18.185 -0.415 -4.176 1.00 0.00 C ATOM 253 C ASN A 20 18.866 -1.612 -4.795 1.00 0.00 C ATOM 254 O ASN A 20 19.983 -1.487 -5.238 1.00 0.00 O ATOM 255 CB ASN A 20 18.806 0.887 -4.711 1.00 0.00 C ATOM 256 CG ASN A 20 18.568 0.853 -6.206 1.00 0.00 C ATOM 257 OD1 ASN A 20 19.564 0.567 -6.968 1.00 0.00 O flip ATOM 258 ND2 ASN A 20 17.490 1.060 -6.721 1.00 0.00 N flip ATOM 0 H ASN A 20 19.264 -0.359 -2.368 1.00 0.00 H new ATOM 0 HA ASN A 20 17.129 -0.434 -4.445 1.00 0.00 H new ATOM 0 HB2 ASN A 20 18.340 1.762 -4.257 1.00 0.00 H new ATOM 0 HB3 ASN A 20 19.871 0.939 -4.482 1.00 0.00 H new ATOM 0 HD21 ASN A 20 16.683 1.289 -6.141 1.00 0.00 H new ATOM 0 HD22 ASN A 20 17.390 1.005 -7.735 1.00 0.00 H new HETATM 265 N HYP A 21 18.192 -2.737 -4.825 1.00 0.00 N HETATM 266 CA HYP A 21 18.654 -3.992 -5.496 1.00 0.00 C HETATM 267 C HYP A 21 19.425 -3.876 -6.825 1.00 0.00 C HETATM 268 O HYP A 21 19.878 -4.889 -7.327 1.00 0.00 O HETATM 269 CB HYP A 21 17.352 -4.837 -5.618 1.00 0.00 C HETATM 270 CG HYP A 21 16.239 -3.812 -5.311 1.00 0.00 C HETATM 271 CD HYP A 21 16.842 -2.957 -4.228 1.00 0.00 C HETATM 272 OD1 HYP A 21 15.213 -4.528 -4.648 1.00 0.00 O HETATM 0 HD23 HYP A 21 16.886 -3.466 -3.265 1.00 0.00 H new HETATM 0 HD22 HYP A 21 16.294 -2.027 -4.072 1.00 0.00 H new HETATM 0 HG HYP A 21 15.886 -3.276 -6.192 1.00 0.00 H new HETATM 0 HD1 HYP A 21 14.478 -3.918 -4.428 1.00 0.00 H new HETATM 0 HB3 HYP A 21 17.242 -5.266 -6.614 1.00 0.00 H new HETATM 0 HB2 HYP A 21 17.342 -5.667 -4.911 1.00 0.00 H new HETATM 0 HA HYP A 21 19.442 -4.446 -4.894 1.00 0.00 H new ATOM 280 N TYR A 22 19.565 -2.691 -7.373 1.00 0.00 N ATOM 281 CA TYR A 22 20.316 -2.583 -8.658 1.00 0.00 C ATOM 282 C TYR A 22 21.629 -1.855 -8.547 1.00 0.00 C ATOM 283 O TYR A 22 22.364 -1.723 -9.505 1.00 0.00 O ATOM 284 CB TYR A 22 19.406 -1.899 -9.713 1.00 0.00 C ATOM 285 CG TYR A 22 18.243 -2.844 -10.063 1.00 0.00 C ATOM 286 CD1 TYR A 22 18.490 -4.049 -10.693 1.00 0.00 C ATOM 287 CD2 TYR A 22 16.939 -2.508 -9.760 1.00 0.00 C ATOM 288 CE1 TYR A 22 17.454 -4.902 -11.014 1.00 0.00 C ATOM 289 CE2 TYR A 22 15.901 -3.365 -10.083 1.00 0.00 C ATOM 290 CZ TYR A 22 16.152 -4.566 -10.711 1.00 0.00 C ATOM 291 OH TYR A 22 15.107 -5.410 -11.029 1.00 0.00 O ATOM 0 H TYR A 22 19.201 -1.816 -6.995 1.00 0.00 H new ATOM 0 HA TYR A 22 20.575 -3.597 -8.962 1.00 0.00 H new ATOM 0 HB2 TYR A 22 19.021 -0.957 -9.323 1.00 0.00 H new ATOM 0 HB3 TYR A 22 19.981 -1.662 -10.608 1.00 0.00 H new ATOM 0 HD1 TYR A 22 19.505 -4.326 -10.937 1.00 0.00 H new ATOM 0 HD2 TYR A 22 16.727 -1.570 -9.268 1.00 0.00 H new ATOM 0 HE1 TYR A 22 17.665 -5.840 -11.506 1.00 0.00 H new ATOM 0 HE2 TYR A 22 14.885 -3.090 -9.841 1.00 0.00 H new ATOM 0 HH TYR A 22 14.262 -5.008 -10.738 1.00 0.00 H new ATOM 301 N THR A 23 21.881 -1.397 -7.366 1.00 0.00 N ATOM 302 CA THR A 23 23.152 -0.671 -7.103 1.00 0.00 C ATOM 303 C THR A 23 23.611 -1.253 -5.780 1.00 0.00 C ATOM 304 O THR A 23 24.790 -1.396 -5.523 1.00 0.00 O ATOM 305 CB THR A 23 22.902 0.841 -6.987 1.00 0.00 C ATOM 306 OG1 THR A 23 21.949 1.006 -5.946 1.00 0.00 O ATOM 307 CG2 THR A 23 22.265 1.409 -8.263 1.00 0.00 C ATOM 0 H THR A 23 21.261 -1.491 -6.561 1.00 0.00 H new ATOM 0 HA THR A 23 23.889 -0.786 -7.898 1.00 0.00 H new ATOM 0 HB THR A 23 23.848 1.351 -6.808 1.00 0.00 H new ATOM 0 HG1 THR A 23 21.060 0.756 -6.274 1.00 0.00 H new ATOM 0 HG21 THR A 23 22.103 2.480 -8.143 1.00 0.00 H new ATOM 0 HG22 THR A 23 22.929 1.235 -9.110 1.00 0.00 H new ATOM 0 HG23 THR A 23 21.310 0.916 -8.443 1.00 0.00 H new ATOM 315 N LYS A 24 22.603 -1.542 -4.994 1.00 0.00 N ATOM 316 CA LYS A 24 22.742 -2.122 -3.639 1.00 0.00 C ATOM 317 C LYS A 24 23.116 -0.923 -2.827 1.00 0.00 C ATOM 318 O LYS A 24 24.004 -0.942 -1.999 1.00 0.00 O ATOM 319 CB LYS A 24 23.874 -3.183 -3.497 1.00 0.00 C ATOM 320 CG LYS A 24 23.715 -4.282 -4.559 1.00 0.00 C ATOM 321 CD LYS A 24 24.607 -5.486 -4.181 1.00 0.00 C ATOM 322 CE LYS A 24 24.425 -6.585 -5.237 1.00 0.00 C ATOM 323 NZ LYS A 24 22.989 -6.983 -5.303 1.00 0.00 N ATOM 0 H LYS A 24 21.632 -1.385 -5.265 1.00 0.00 H new ATOM 0 HA LYS A 24 21.833 -2.650 -3.350 1.00 0.00 H new ATOM 0 HB2 LYS A 24 24.847 -2.703 -3.604 1.00 0.00 H new ATOM 0 HB3 LYS A 24 23.845 -3.624 -2.501 1.00 0.00 H new ATOM 0 HG2 LYS A 24 22.672 -4.593 -4.625 1.00 0.00 H new ATOM 0 HG3 LYS A 24 23.996 -3.900 -5.540 1.00 0.00 H new ATOM 0 HD2 LYS A 24 25.652 -5.181 -4.130 1.00 0.00 H new ATOM 0 HD3 LYS A 24 24.336 -5.862 -3.194 1.00 0.00 H new ATOM 0 HE2 LYS A 24 24.758 -6.226 -6.211 1.00 0.00 H new ATOM 0 HE3 LYS A 24 25.041 -7.449 -4.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 22.914 -7.949 -5.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 22.575 -6.950 -4.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 22.475 -6.327 -5.926 1.00 0.00 H new ATOM 337 N ARG A 25 22.403 0.114 -3.137 1.00 0.00 N ATOM 338 CA ARG A 25 22.592 1.399 -2.453 1.00 0.00 C ATOM 339 C ARG A 25 21.236 1.625 -1.866 1.00 0.00 C ATOM 340 O ARG A 25 20.267 1.110 -2.380 1.00 0.00 O ATOM 341 CB ARG A 25 22.944 2.481 -3.421 1.00 0.00 C ATOM 342 CG ARG A 25 24.260 2.075 -4.129 1.00 0.00 C ATOM 343 CD ARG A 25 24.779 3.207 -5.023 1.00 0.00 C ATOM 344 NE ARG A 25 23.687 3.693 -5.923 1.00 0.00 N ATOM 345 CZ ARG A 25 23.976 4.546 -6.854 1.00 0.00 C ATOM 346 NH1 ARG A 25 24.452 4.084 -7.967 1.00 0.00 N ATOM 347 NH2 ARG A 25 23.769 5.799 -6.597 1.00 0.00 N ATOM 0 H ARG A 25 21.680 0.118 -3.856 1.00 0.00 H new ATOM 0 HA ARG A 25 23.402 1.399 -1.723 1.00 0.00 H new ATOM 0 HB2 ARG A 25 22.145 2.616 -4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 25 23.067 3.432 -2.903 1.00 0.00 H new ATOM 0 HG2 ARG A 25 25.014 1.821 -3.384 1.00 0.00 H new ATOM 0 HG3 ARG A 25 24.092 1.181 -4.730 1.00 0.00 H new ATOM 0 HD2 ARG A 25 25.146 4.028 -4.407 1.00 0.00 H new ATOM 0 HD3 ARG A 25 25.621 2.854 -5.618 1.00 0.00 H new ATOM 0 HE ARG A 25 22.731 3.358 -5.805 1.00 0.00 H new ATOM 0 HH11 ARG A 25 24.587 3.080 -8.086 1.00 0.00 H new ATOM 0 HH12 ARG A 25 24.692 4.724 -8.724 1.00 0.00 H new ATOM 0 HH21 ARG A 25 23.393 6.078 -5.691 1.00 0.00 H new ATOM 0 HH22 ARG A 25 23.982 6.506 -7.301 1.00 0.00 H new ATOM 361 N CYS A 26 21.161 2.374 -0.819 1.00 0.00 N ATOM 362 CA CYS A 26 19.829 2.601 -0.238 1.00 0.00 C ATOM 363 C CYS A 26 19.017 3.340 -1.307 1.00 0.00 C ATOM 364 O CYS A 26 19.578 4.058 -2.119 1.00 0.00 O ATOM 365 CB CYS A 26 20.090 3.379 1.007 1.00 0.00 C ATOM 366 SG CYS A 26 20.930 2.480 2.339 1.00 0.00 S ATOM 0 H CYS A 26 21.944 2.829 -0.349 1.00 0.00 H new ATOM 0 HA CYS A 26 19.254 1.715 0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.690 4.251 0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.138 3.749 1.388 1.00 0.00 H new ATOM 371 N TYR A 27 17.733 3.131 -1.293 1.00 0.00 N ATOM 372 CA TYR A 27 16.865 3.814 -2.296 1.00 0.00 C ATOM 373 C TYR A 27 17.103 5.315 -2.331 1.00 0.00 C ATOM 374 O TYR A 27 17.319 5.898 -3.370 1.00 0.00 O ATOM 375 CB TYR A 27 15.383 3.539 -1.969 1.00 0.00 C ATOM 376 CG TYR A 27 14.811 2.665 -3.090 1.00 0.00 C ATOM 377 CD1 TYR A 27 14.691 3.172 -4.369 1.00 0.00 C ATOM 378 CD2 TYR A 27 14.408 1.371 -2.848 1.00 0.00 C ATOM 379 CE1 TYR A 27 14.176 2.394 -5.383 1.00 0.00 C ATOM 380 CE2 TYR A 27 13.892 0.595 -3.861 1.00 0.00 C ATOM 381 CZ TYR A 27 13.772 1.102 -5.138 1.00 0.00 C ATOM 382 OH TYR A 27 13.253 0.341 -6.162 1.00 0.00 O ATOM 0 H TYR A 27 17.246 2.521 -0.636 1.00 0.00 H new ATOM 0 HA TYR A 27 17.119 3.414 -3.278 1.00 0.00 H new ATOM 0 HB2 TYR A 27 15.291 3.035 -1.007 1.00 0.00 H new ATOM 0 HB3 TYR A 27 14.829 4.474 -1.893 1.00 0.00 H new ATOM 0 HD1 TYR A 27 15.003 4.185 -4.576 1.00 0.00 H new ATOM 0 HD2 TYR A 27 14.498 0.961 -1.853 1.00 0.00 H new ATOM 0 HE1 TYR A 27 14.089 2.802 -6.379 1.00 0.00 H new ATOM 0 HE2 TYR A 27 13.579 -0.418 -3.654 1.00 0.00 H new ATOM 0 HH TYR A 27 13.018 -0.548 -5.822 1.00 0.00 H new HETATM 392 N NH2 A 28 17.067 5.979 -1.217 1.00 0.00 N TER 395 NH2 A 28