USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=17 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 : amide:sc= -3.11! K(o=-3.5!,f=3.1) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= -0.403 USER MOD Single : A 1 CYS N :NH3+ -120:sc= 0.128 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 162:sc= -0.0771 (180deg=-0.477) USER MOD Single : A 3 SER OG : rot 19:sc= 0.557 USER MOD Single : A 4 HYP OD1 : rot 180:sc= -0.101 USER MOD Single : A 6 SER OG : rot 110:sc= -0.0099 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0477 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 -160:sc= -0.0498 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.09 K(o=-2.1,f=0.17) USER MOD Single : A 18 SER OG : rot -12:sc= 0.67 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+ -159:sc= -0.121 (180deg=-0.646) USER MOD Single : A 27 TYR OH : rot 30:sc=-0.00481 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 9.437 6.302 9.015 1.00 0.00 N ATOM 2 CA CYS A 1 10.394 5.425 8.282 1.00 0.00 C ATOM 3 C CYS A 1 9.744 4.957 6.967 1.00 0.00 C ATOM 4 O CYS A 1 8.587 5.233 6.709 1.00 0.00 O ATOM 5 CB CYS A 1 10.739 4.198 9.135 1.00 0.00 C ATOM 6 SG CYS A 1 9.354 3.101 9.519 1.00 0.00 S ATOM 0 H1 CYS A 1 9.860 7.243 9.147 1.00 0.00 H new ATOM 0 H2 CYS A 1 8.558 6.391 8.467 1.00 0.00 H new ATOM 0 H3 CYS A 1 9.225 5.885 9.944 1.00 0.00 H new ATOM 0 HA CYS A 1 11.305 5.985 8.072 1.00 0.00 H new ATOM 0 HB2 CYS A 1 11.504 3.620 8.616 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.179 4.541 10.072 1.00 0.00 H new ATOM 13 N LYS A 2 10.523 4.261 6.176 1.00 0.00 N ATOM 14 CA LYS A 2 10.043 3.733 4.860 1.00 0.00 C ATOM 15 C LYS A 2 10.481 2.253 4.834 1.00 0.00 C ATOM 16 O LYS A 2 11.661 1.973 4.788 1.00 0.00 O ATOM 17 CB LYS A 2 10.717 4.478 3.665 1.00 0.00 C ATOM 18 CG LYS A 2 10.622 6.036 3.682 1.00 0.00 C ATOM 19 CD LYS A 2 11.532 6.686 4.763 1.00 0.00 C ATOM 20 CE LYS A 2 11.404 8.217 4.702 1.00 0.00 C ATOM 21 NZ LYS A 2 9.996 8.627 4.968 1.00 0.00 N ATOM 0 H LYS A 2 11.493 4.032 6.392 1.00 0.00 H new ATOM 0 HA LYS A 2 8.966 3.867 4.759 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.770 4.199 3.638 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.268 4.118 2.739 1.00 0.00 H new ATOM 0 HG2 LYS A 2 10.899 6.423 2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 2 9.588 6.330 3.860 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.249 6.328 5.753 1.00 0.00 H new ATOM 0 HD3 LYS A 2 12.569 6.392 4.602 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.068 8.674 5.435 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.716 8.577 3.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.970 9.634 5.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.422 8.473 4.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.611 8.060 5.750 1.00 0.00 H new ATOM 35 N SER A 3 9.552 1.332 4.856 1.00 0.00 N ATOM 36 CA SER A 3 9.944 -0.116 4.841 1.00 0.00 C ATOM 37 C SER A 3 10.658 -0.597 3.558 1.00 0.00 C ATOM 38 O SER A 3 11.741 -1.140 3.666 1.00 0.00 O ATOM 39 CB SER A 3 8.673 -0.983 5.081 1.00 0.00 C ATOM 40 OG SER A 3 8.206 -0.579 6.359 1.00 0.00 O ATOM 0 H SER A 3 8.549 1.513 4.883 1.00 0.00 H new ATOM 0 HA SER A 3 10.679 -0.232 5.637 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.922 -0.809 4.310 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.909 -2.047 5.062 1.00 0.00 H new ATOM 0 HG SER A 3 8.593 0.291 6.589 1.00 0.00 H new HETATM 46 N HYP A 4 10.067 -0.398 2.397 1.00 0.00 N HETATM 47 CA HYP A 4 10.435 -1.226 1.233 1.00 0.00 C HETATM 48 C HYP A 4 10.983 -0.465 0.008 1.00 0.00 C HETATM 49 O HYP A 4 10.346 0.443 -0.490 1.00 0.00 O HETATM 50 CB HYP A 4 9.153 -1.973 0.959 1.00 0.00 C HETATM 51 CG HYP A 4 8.078 -0.958 1.306 1.00 0.00 C HETATM 52 CD HYP A 4 8.763 0.189 2.054 1.00 0.00 C HETATM 53 OD1 HYP A 4 7.087 -1.569 2.118 1.00 0.00 O HETATM 0 HD23 HYP A 4 8.205 0.487 2.941 1.00 0.00 H new HETATM 0 HD22 HYP A 4 8.868 1.077 1.430 1.00 0.00 H new HETATM 0 HG HYP A 4 7.586 -0.581 0.410 1.00 0.00 H new HETATM 0 HD1 HYP A 4 6.396 -0.911 2.341 1.00 0.00 H new HETATM 0 HB3 HYP A 4 9.086 -2.290 -0.082 1.00 0.00 H new HETATM 0 HB2 HYP A 4 9.072 -2.871 1.572 1.00 0.00 H new HETATM 0 HA HYP A 4 11.289 -1.868 1.447 1.00 0.00 H new ATOM 61 N GLY A 5 12.150 -0.876 -0.421 1.00 0.00 N ATOM 62 CA GLY A 5 12.815 -0.249 -1.605 1.00 0.00 C ATOM 63 C GLY A 5 13.212 1.212 -1.396 1.00 0.00 C ATOM 64 O GLY A 5 13.618 1.870 -2.334 1.00 0.00 O ATOM 0 H GLY A 5 12.680 -1.635 0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 5 13.706 -0.824 -1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.144 -0.313 -2.462 1.00 0.00 H new ATOM 68 N SER A 6 13.085 1.679 -0.180 1.00 0.00 N ATOM 69 CA SER A 6 13.451 3.098 0.117 1.00 0.00 C ATOM 70 C SER A 6 14.977 3.248 0.064 1.00 0.00 C ATOM 71 O SER A 6 15.699 2.338 0.417 1.00 0.00 O ATOM 72 CB SER A 6 12.913 3.447 1.502 1.00 0.00 C ATOM 73 OG SER A 6 13.289 4.802 1.710 1.00 0.00 O ATOM 0 H SER A 6 12.745 1.142 0.618 1.00 0.00 H new ATOM 0 HA SER A 6 13.018 3.777 -0.618 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.831 3.326 1.547 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.339 2.797 2.266 1.00 0.00 H new ATOM 0 HG SER A 6 12.491 5.371 1.684 1.00 0.00 H new ATOM 79 N SER A 7 15.416 4.398 -0.378 1.00 0.00 N ATOM 80 CA SER A 7 16.882 4.668 -0.483 1.00 0.00 C ATOM 81 C SER A 7 17.599 4.725 0.872 1.00 0.00 C ATOM 82 O SER A 7 17.166 5.389 1.794 1.00 0.00 O ATOM 83 CB SER A 7 17.081 5.998 -1.229 1.00 0.00 C ATOM 84 OG SER A 7 16.492 5.768 -2.502 1.00 0.00 O ATOM 0 H SER A 7 14.817 5.169 -0.673 1.00 0.00 H new ATOM 0 HA SER A 7 17.327 3.833 -1.025 1.00 0.00 H new ATOM 0 HB2 SER A 7 16.597 6.824 -0.708 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.137 6.252 -1.318 1.00 0.00 H new ATOM 0 HG SER A 7 16.573 6.576 -3.051 1.00 0.00 H new ATOM 90 N CYS A 8 18.688 4.001 0.915 1.00 0.00 N ATOM 91 CA CYS A 8 19.558 3.902 2.127 1.00 0.00 C ATOM 92 C CYS A 8 21.024 3.997 1.676 1.00 0.00 C ATOM 93 O CYS A 8 21.310 3.972 0.494 1.00 0.00 O ATOM 94 CB CYS A 8 19.317 2.553 2.827 1.00 0.00 C ATOM 95 SG CYS A 8 20.336 2.191 4.281 1.00 0.00 S ATOM 0 H CYS A 8 19.023 3.451 0.124 1.00 0.00 H new ATOM 0 HA CYS A 8 19.326 4.707 2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.270 2.509 3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.473 1.759 2.097 1.00 0.00 H new ATOM 100 N SER A 9 21.910 4.104 2.635 1.00 0.00 N ATOM 101 CA SER A 9 23.370 4.206 2.329 1.00 0.00 C ATOM 102 C SER A 9 24.162 3.324 3.328 1.00 0.00 C ATOM 103 O SER A 9 24.481 2.203 2.983 1.00 0.00 O ATOM 104 CB SER A 9 23.734 5.711 2.411 1.00 0.00 C ATOM 105 OG SER A 9 22.935 6.318 1.404 1.00 0.00 O ATOM 0 H SER A 9 21.681 4.125 3.629 1.00 0.00 H new ATOM 0 HA SER A 9 23.624 3.838 1.335 1.00 0.00 H new ATOM 0 HB2 SER A 9 23.513 6.121 3.396 1.00 0.00 H new ATOM 0 HB3 SER A 9 24.796 5.874 2.229 1.00 0.00 H new ATOM 0 HG SER A 9 23.105 7.283 1.389 1.00 0.00 H new HETATM 111 N HYP A 10 24.464 3.818 4.511 1.00 0.00 N HETATM 112 CA HYP A 10 24.651 2.924 5.673 1.00 0.00 C HETATM 113 C HYP A 10 23.689 3.293 6.811 1.00 0.00 C HETATM 114 O HYP A 10 23.961 4.201 7.573 1.00 0.00 O HETATM 115 CB HYP A 10 26.123 3.078 6.034 1.00 0.00 C HETATM 116 CG HYP A 10 26.411 4.499 5.704 1.00 0.00 C HETATM 117 CD HYP A 10 25.521 4.863 4.538 1.00 0.00 C HETATM 118 OD1 HYP A 10 27.778 4.663 5.356 1.00 0.00 O HETATM 0 HD23 HYP A 10 26.083 4.879 3.604 1.00 0.00 H new HETATM 0 HD22 HYP A 10 25.090 5.856 4.667 1.00 0.00 H new HETATM 0 HG HYP A 10 26.217 5.145 6.560 1.00 0.00 H new HETATM 0 HD1 HYP A 10 27.950 5.603 5.140 1.00 0.00 H new HETATM 0 HB3 HYP A 10 26.303 2.866 7.088 1.00 0.00 H new HETATM 0 HB2 HYP A 10 26.751 2.397 5.460 1.00 0.00 H new HETATM 0 HA HYP A 10 24.416 1.881 5.461 1.00 0.00 H new ATOM 126 N THR A 11 22.600 2.566 6.869 1.00 0.00 N ATOM 127 CA THR A 11 21.551 2.789 7.915 1.00 0.00 C ATOM 128 C THR A 11 21.119 4.269 7.904 1.00 0.00 C ATOM 129 O THR A 11 21.255 4.987 8.877 1.00 0.00 O ATOM 130 CB THR A 11 22.137 2.382 9.305 1.00 0.00 C ATOM 131 OG1 THR A 11 22.524 1.025 9.136 1.00 0.00 O ATOM 132 CG2 THR A 11 21.033 2.301 10.383 1.00 0.00 C ATOM 0 H THR A 11 22.389 1.809 6.219 1.00 0.00 H new ATOM 0 HA THR A 11 20.671 2.179 7.711 1.00 0.00 H new ATOM 0 HB THR A 11 22.912 3.090 9.600 1.00 0.00 H new ATOM 0 HG1 THR A 11 22.908 0.688 9.972 1.00 0.00 H new ATOM 0 HG21 THR A 11 21.476 2.015 11.337 1.00 0.00 H new ATOM 0 HG22 THR A 11 20.551 3.273 10.484 1.00 0.00 H new ATOM 0 HG23 THR A 11 20.292 1.557 10.090 1.00 0.00 H new ATOM 140 N SER A 12 20.605 4.670 6.768 1.00 0.00 N ATOM 141 CA SER A 12 20.128 6.078 6.575 1.00 0.00 C ATOM 142 C SER A 12 18.838 6.352 7.367 1.00 0.00 C ATOM 143 O SER A 12 18.250 7.407 7.227 1.00 0.00 O ATOM 144 CB SER A 12 19.872 6.309 5.080 1.00 0.00 C ATOM 145 OG SER A 12 21.127 6.060 4.464 1.00 0.00 O ATOM 0 H SER A 12 20.493 4.071 5.950 1.00 0.00 H new ATOM 0 HA SER A 12 20.895 6.759 6.944 1.00 0.00 H new ATOM 0 HB2 SER A 12 19.103 5.637 4.700 1.00 0.00 H new ATOM 0 HB3 SER A 12 19.530 7.326 4.888 1.00 0.00 H new ATOM 0 HG SER A 12 21.146 6.480 3.579 1.00 0.00 H new ATOM 151 N TYR A 13 18.447 5.390 8.171 1.00 0.00 N ATOM 152 CA TYR A 13 17.215 5.476 9.021 1.00 0.00 C ATOM 153 C TYR A 13 15.942 5.532 8.159 1.00 0.00 C ATOM 154 O TYR A 13 14.851 5.705 8.668 1.00 0.00 O ATOM 155 CB TYR A 13 17.305 6.736 9.930 1.00 0.00 C ATOM 156 CG TYR A 13 18.587 6.636 10.776 1.00 0.00 C ATOM 157 CD1 TYR A 13 18.636 5.812 11.885 1.00 0.00 C ATOM 158 CD2 TYR A 13 19.712 7.365 10.437 1.00 0.00 C ATOM 159 CE1 TYR A 13 19.787 5.719 12.639 1.00 0.00 C ATOM 160 CE2 TYR A 13 20.862 7.271 11.192 1.00 0.00 C ATOM 161 CZ TYR A 13 20.907 6.447 12.298 1.00 0.00 C ATOM 162 OH TYR A 13 22.058 6.353 13.053 1.00 0.00 O ATOM 0 H TYR A 13 18.955 4.512 8.276 1.00 0.00 H new ATOM 0 HA TYR A 13 17.156 4.580 9.638 1.00 0.00 H new ATOM 0 HB2 TYR A 13 17.321 7.641 9.323 1.00 0.00 H new ATOM 0 HB3 TYR A 13 16.429 6.801 10.575 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.766 5.236 12.163 1.00 0.00 H new ATOM 0 HD2 TYR A 13 19.690 8.013 9.574 1.00 0.00 H new ATOM 0 HE1 TYR A 13 19.811 5.071 13.503 1.00 0.00 H new ATOM 0 HE2 TYR A 13 21.733 7.846 10.916 1.00 0.00 H new ATOM 0 HH TYR A 13 22.749 6.933 12.670 1.00 0.00 H new ATOM 172 N ASN A 14 16.131 5.377 6.871 1.00 0.00 N ATOM 173 CA ASN A 14 14.991 5.403 5.908 1.00 0.00 C ATOM 174 C ASN A 14 14.326 4.031 5.847 1.00 0.00 C ATOM 175 O ASN A 14 13.182 3.938 5.461 1.00 0.00 O ATOM 176 CB ASN A 14 15.494 5.773 4.497 1.00 0.00 C ATOM 177 CG ASN A 14 16.038 7.207 4.434 1.00 0.00 C ATOM 178 OD1 ASN A 14 16.349 7.707 3.372 1.00 0.00 O ATOM 179 ND2 ASN A 14 16.170 7.912 5.523 1.00 0.00 N ATOM 0 H ASN A 14 17.045 5.231 6.441 1.00 0.00 H new ATOM 0 HA ASN A 14 14.271 6.148 6.248 1.00 0.00 H new ATOM 0 HB2 ASN A 14 16.276 5.076 4.197 1.00 0.00 H new ATOM 0 HB3 ASN A 14 14.679 5.664 3.782 1.00 0.00 H new ATOM 0 HD21 ASN A 14 16.529 8.865 5.473 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.914 7.510 6.425 1.00 0.00 H new ATOM 186 N CYS A 15 15.057 3.013 6.228 1.00 0.00 N ATOM 187 CA CYS A 15 14.506 1.626 6.204 1.00 0.00 C ATOM 188 C CYS A 15 13.828 1.223 7.518 1.00 0.00 C ATOM 189 O CYS A 15 14.469 1.206 8.552 1.00 0.00 O ATOM 190 CB CYS A 15 15.644 0.653 5.907 1.00 0.00 C ATOM 191 SG CYS A 15 16.562 0.904 4.371 1.00 0.00 S ATOM 0 H CYS A 15 16.020 3.086 6.557 1.00 0.00 H new ATOM 0 HA CYS A 15 13.739 1.593 5.430 1.00 0.00 H new ATOM 0 HB2 CYS A 15 16.352 0.697 6.735 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.232 -0.356 5.894 1.00 0.00 H new ATOM 196 N CYS A 16 12.554 0.911 7.447 1.00 0.00 N ATOM 197 CA CYS A 16 11.821 0.497 8.687 1.00 0.00 C ATOM 198 C CYS A 16 12.306 -0.919 9.019 1.00 0.00 C ATOM 199 O CYS A 16 12.579 -1.246 10.157 1.00 0.00 O ATOM 200 CB CYS A 16 10.303 0.416 8.466 1.00 0.00 C ATOM 201 SG CYS A 16 9.359 1.862 7.925 1.00 0.00 S ATOM 0 H CYS A 16 11.995 0.925 6.594 1.00 0.00 H new ATOM 0 HA CYS A 16 12.012 1.227 9.474 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.129 -0.371 7.732 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.862 0.080 9.404 1.00 0.00 H new ATOM 206 N ARG A 17 12.390 -1.706 7.973 1.00 0.00 N ATOM 207 CA ARG A 17 12.841 -3.120 8.094 1.00 0.00 C ATOM 208 C ARG A 17 14.378 -3.142 8.091 1.00 0.00 C ATOM 209 O ARG A 17 14.979 -3.172 9.148 1.00 0.00 O ATOM 210 CB ARG A 17 12.262 -3.930 6.895 1.00 0.00 C ATOM 211 CG ARG A 17 10.711 -3.806 6.748 1.00 0.00 C ATOM 212 CD ARG A 17 9.921 -4.265 7.996 1.00 0.00 C ATOM 213 NE ARG A 17 10.189 -3.313 9.118 1.00 0.00 N ATOM 214 CZ ARG A 17 9.958 -3.621 10.369 1.00 0.00 C ATOM 215 NH1 ARG A 17 9.474 -4.791 10.693 1.00 0.00 N ATOM 216 NH2 ARG A 17 10.231 -2.721 11.272 1.00 0.00 N ATOM 0 H ARG A 17 12.159 -1.417 7.022 1.00 0.00 H new ATOM 0 HA ARG A 17 12.487 -3.572 9.021 1.00 0.00 H new ATOM 0 HB2 ARG A 17 12.734 -3.588 5.974 1.00 0.00 H new ATOM 0 HB3 ARG A 17 12.524 -4.981 7.017 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.459 -2.768 6.533 1.00 0.00 H new ATOM 0 HG3 ARG A 17 10.390 -4.396 5.890 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.854 -4.297 7.776 1.00 0.00 H new ATOM 0 HD3 ARG A 17 10.218 -5.275 8.280 1.00 0.00 H new ATOM 0 HE ARG A 17 10.565 -2.390 8.900 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.271 -5.478 9.967 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.299 -5.017 11.672 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.610 -1.816 10.992 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.065 -2.922 12.258 1.00 0.00 H new ATOM 230 N SER A 18 14.967 -3.118 6.917 1.00 0.00 N ATOM 231 CA SER A 18 16.463 -3.138 6.787 1.00 0.00 C ATOM 232 C SER A 18 16.906 -2.542 5.442 1.00 0.00 C ATOM 233 O SER A 18 16.095 -2.293 4.571 1.00 0.00 O ATOM 234 CB SER A 18 16.980 -4.598 6.894 1.00 0.00 C ATOM 235 OG SER A 18 16.631 -5.025 8.202 1.00 0.00 O ATOM 0 H SER A 18 14.467 -3.085 6.029 1.00 0.00 H new ATOM 0 HA SER A 18 16.882 -2.535 7.592 1.00 0.00 H new ATOM 0 HB2 SER A 18 16.521 -5.234 6.137 1.00 0.00 H new ATOM 0 HB3 SER A 18 18.058 -4.646 6.739 1.00 0.00 H new ATOM 0 HG SER A 18 16.343 -4.253 8.732 1.00 0.00 H new ATOM 241 N CYS A 19 18.196 -2.338 5.328 1.00 0.00 N ATOM 242 CA CYS A 19 18.801 -1.761 4.087 1.00 0.00 C ATOM 243 C CYS A 19 19.412 -2.786 3.122 1.00 0.00 C ATOM 244 O CYS A 19 20.434 -3.384 3.397 1.00 0.00 O ATOM 245 CB CYS A 19 19.884 -0.747 4.505 1.00 0.00 C ATOM 246 SG CYS A 19 19.347 0.773 5.327 1.00 0.00 S ATOM 0 H CYS A 19 18.871 -2.553 6.062 1.00 0.00 H new ATOM 0 HA CYS A 19 17.984 -1.297 3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.582 -1.257 5.168 1.00 0.00 H new ATOM 0 HB3 CYS A 19 20.441 -0.465 3.612 1.00 0.00 H new ATOM 251 N ASN A 20 18.735 -2.941 2.013 1.00 0.00 N ATOM 252 CA ASN A 20 19.160 -3.881 0.935 1.00 0.00 C ATOM 253 C ASN A 20 20.390 -3.274 0.220 1.00 0.00 C ATOM 254 O ASN A 20 20.244 -2.377 -0.589 1.00 0.00 O ATOM 255 CB ASN A 20 17.976 -4.053 -0.037 1.00 0.00 C ATOM 256 CG ASN A 20 18.358 -5.015 -1.168 1.00 0.00 C ATOM 257 OD1 ASN A 20 17.951 -6.159 -1.192 1.00 0.00 O ATOM 258 ND2 ASN A 20 19.137 -4.592 -2.126 1.00 0.00 N ATOM 0 H ASN A 20 17.874 -2.435 1.805 1.00 0.00 H new ATOM 0 HA ASN A 20 19.436 -4.858 1.332 1.00 0.00 H new ATOM 0 HB2 ASN A 20 17.108 -4.436 0.499 1.00 0.00 H new ATOM 0 HB3 ASN A 20 17.693 -3.086 -0.452 1.00 0.00 H new ATOM 0 HD21 ASN A 20 19.399 -5.220 -2.886 1.00 0.00 H new ATOM 0 HD22 ASN A 20 19.484 -3.633 -2.115 1.00 0.00 H new HETATM 265 N HYP A 21 21.561 -3.779 0.539 1.00 0.00 N HETATM 266 CA HYP A 21 22.809 -3.207 0.006 1.00 0.00 C HETATM 267 C HYP A 21 23.118 -3.676 -1.425 1.00 0.00 C HETATM 268 O HYP A 21 24.081 -3.220 -2.012 1.00 0.00 O HETATM 269 CB HYP A 21 23.846 -3.627 1.023 1.00 0.00 C HETATM 270 CG HYP A 21 23.383 -4.987 1.453 1.00 0.00 C HETATM 271 CD HYP A 21 21.890 -5.072 1.176 1.00 0.00 C HETATM 272 OD1 HYP A 21 23.647 -5.168 2.837 1.00 0.00 O HETATM 0 HD23 HYP A 21 21.323 -5.218 2.095 1.00 0.00 H new HETATM 0 HD22 HYP A 21 21.654 -5.910 0.520 1.00 0.00 H new HETATM 0 HG HYP A 21 23.910 -5.769 0.907 1.00 0.00 H new HETATM 0 HD1 HYP A 21 23.342 -6.057 3.115 1.00 0.00 H new HETATM 0 HB3 HYP A 21 24.845 -3.662 0.587 1.00 0.00 H new HETATM 0 HB2 HYP A 21 23.889 -2.933 1.863 1.00 0.00 H new HETATM 0 HA HYP A 21 22.765 -2.124 -0.110 1.00 0.00 H new ATOM 280 N TYR A 22 22.293 -4.561 -1.928 1.00 0.00 N ATOM 281 CA TYR A 22 22.501 -5.088 -3.315 1.00 0.00 C ATOM 282 C TYR A 22 21.983 -4.057 -4.331 1.00 0.00 C ATOM 283 O TYR A 22 22.290 -4.132 -5.505 1.00 0.00 O ATOM 284 CB TYR A 22 21.732 -6.415 -3.475 1.00 0.00 C ATOM 285 CG TYR A 22 22.167 -7.407 -2.381 1.00 0.00 C ATOM 286 CD1 TYR A 22 23.427 -7.976 -2.400 1.00 0.00 C ATOM 287 CD2 TYR A 22 21.299 -7.740 -1.358 1.00 0.00 C ATOM 288 CE1 TYR A 22 23.809 -8.861 -1.413 1.00 0.00 C ATOM 289 CE2 TYR A 22 21.682 -8.625 -0.372 1.00 0.00 C ATOM 290 CZ TYR A 22 22.940 -9.192 -0.393 1.00 0.00 C ATOM 291 OH TYR A 22 23.324 -10.077 0.593 1.00 0.00 O ATOM 0 H TYR A 22 21.483 -4.942 -1.439 1.00 0.00 H new ATOM 0 HA TYR A 22 23.562 -5.264 -3.490 1.00 0.00 H new ATOM 0 HB2 TYR A 22 20.659 -6.234 -3.409 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.923 -6.840 -4.460 1.00 0.00 H new ATOM 0 HD1 TYR A 22 24.117 -7.726 -3.193 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.312 -7.303 -1.331 1.00 0.00 H new ATOM 0 HE1 TYR A 22 24.796 -9.298 -1.439 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.993 -8.876 0.421 1.00 0.00 H new ATOM 0 HH TYR A 22 22.590 -10.195 1.231 1.00 0.00 H new ATOM 301 N THR A 23 21.208 -3.127 -3.829 1.00 0.00 N ATOM 302 CA THR A 23 20.614 -2.040 -4.669 1.00 0.00 C ATOM 303 C THR A 23 20.594 -0.727 -3.865 1.00 0.00 C ATOM 304 O THR A 23 19.972 0.225 -4.285 1.00 0.00 O ATOM 305 CB THR A 23 19.160 -2.418 -5.069 1.00 0.00 C ATOM 306 OG1 THR A 23 18.462 -2.557 -3.838 1.00 0.00 O ATOM 307 CG2 THR A 23 19.068 -3.812 -5.717 1.00 0.00 C ATOM 0 H THR A 23 20.955 -3.075 -2.842 1.00 0.00 H new ATOM 0 HA THR A 23 21.215 -1.913 -5.569 1.00 0.00 H new ATOM 0 HB THR A 23 18.780 -1.668 -5.762 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.529 -2.796 -4.016 1.00 0.00 H new ATOM 0 HG21 THR A 23 18.031 -4.025 -5.976 1.00 0.00 H new ATOM 0 HG22 THR A 23 19.680 -3.835 -6.619 1.00 0.00 H new ATOM 0 HG23 THR A 23 19.428 -4.564 -5.015 1.00 0.00 H new ATOM 315 N LYS A 24 21.275 -0.730 -2.742 1.00 0.00 N ATOM 316 CA LYS A 24 21.381 0.441 -1.807 1.00 0.00 C ATOM 317 C LYS A 24 20.013 1.048 -1.448 1.00 0.00 C ATOM 318 O LYS A 24 19.876 2.230 -1.195 1.00 0.00 O ATOM 319 CB LYS A 24 22.313 1.573 -2.409 1.00 0.00 C ATOM 320 CG LYS A 24 21.868 2.134 -3.780 1.00 0.00 C ATOM 321 CD LYS A 24 22.737 3.347 -4.195 1.00 0.00 C ATOM 322 CE LYS A 24 22.493 4.547 -3.249 1.00 0.00 C ATOM 323 NZ LYS A 24 21.052 4.929 -3.287 1.00 0.00 N ATOM 0 H LYS A 24 21.792 -1.547 -2.418 1.00 0.00 H new ATOM 0 HA LYS A 24 21.823 0.049 -0.891 1.00 0.00 H new ATOM 0 HB2 LYS A 24 22.363 2.397 -1.697 1.00 0.00 H new ATOM 0 HB3 LYS A 24 23.323 1.175 -2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 24 21.942 1.353 -4.537 1.00 0.00 H new ATOM 0 HG3 LYS A 24 20.821 2.433 -3.732 1.00 0.00 H new ATOM 0 HD2 LYS A 24 23.791 3.069 -4.173 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.504 3.633 -5.221 1.00 0.00 H new ATOM 0 HE2 LYS A 24 22.784 4.286 -2.231 1.00 0.00 H new ATOM 0 HE3 LYS A 24 23.112 5.392 -3.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.944 5.910 -2.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.697 4.850 -4.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.508 4.294 -2.668 1.00 0.00 H new ATOM 337 N ARG A 25 19.039 0.174 -1.447 1.00 0.00 N ATOM 338 CA ARG A 25 17.625 0.540 -1.114 1.00 0.00 C ATOM 339 C ARG A 25 17.267 -0.258 0.145 1.00 0.00 C ATOM 340 O ARG A 25 18.151 -0.757 0.810 1.00 0.00 O ATOM 341 CB ARG A 25 16.650 0.145 -2.264 1.00 0.00 C ATOM 342 CG ARG A 25 16.892 0.918 -3.579 1.00 0.00 C ATOM 343 CD ARG A 25 16.819 2.439 -3.341 1.00 0.00 C ATOM 344 NE ARG A 25 16.954 3.143 -4.654 1.00 0.00 N ATOM 345 CZ ARG A 25 15.920 3.357 -5.432 1.00 0.00 C ATOM 346 NH1 ARG A 25 14.725 2.956 -5.086 1.00 0.00 N ATOM 347 NH2 ARG A 25 16.124 3.981 -6.560 1.00 0.00 N ATOM 0 H ARG A 25 19.169 -0.813 -1.671 1.00 0.00 H new ATOM 0 HA ARG A 25 17.535 1.616 -0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.746 -0.923 -2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.625 0.318 -1.935 1.00 0.00 H new ATOM 0 HG2 ARG A 25 17.868 0.655 -3.986 1.00 0.00 H new ATOM 0 HG3 ARG A 25 16.148 0.625 -4.320 1.00 0.00 H new ATOM 0 HD2 ARG A 25 15.872 2.701 -2.868 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.612 2.753 -2.662 1.00 0.00 H new ATOM 0 HE ARG A 25 17.875 3.465 -4.952 1.00 0.00 H new ATOM 0 HH11 ARG A 25 14.587 2.469 -4.200 1.00 0.00 H new ATOM 0 HH12 ARG A 25 13.931 3.130 -5.702 1.00 0.00 H new ATOM 0 HH21 ARG A 25 17.064 4.285 -6.812 1.00 0.00 H new ATOM 0 HH22 ARG A 25 15.343 4.165 -7.190 1.00 0.00 H new ATOM 361 N CYS A 26 15.995 -0.344 0.440 1.00 0.00 N ATOM 362 CA CYS A 26 15.513 -1.103 1.639 1.00 0.00 C ATOM 363 C CYS A 26 14.798 -2.382 1.176 1.00 0.00 C ATOM 364 O CYS A 26 14.582 -2.569 -0.006 1.00 0.00 O ATOM 365 CB CYS A 26 14.536 -0.236 2.432 1.00 0.00 C ATOM 366 SG CYS A 26 15.130 1.364 3.028 1.00 0.00 S ATOM 0 H CYS A 26 15.253 0.088 -0.110 1.00 0.00 H new ATOM 0 HA CYS A 26 16.362 -1.365 2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 26 13.661 -0.058 1.807 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.200 -0.812 3.294 1.00 0.00 H new ATOM 371 N TYR A 27 14.452 -3.224 2.120 1.00 0.00 N ATOM 372 CA TYR A 27 13.746 -4.499 1.780 1.00 0.00 C ATOM 373 C TYR A 27 12.231 -4.278 1.839 1.00 0.00 C ATOM 374 O TYR A 27 11.526 -4.406 0.859 1.00 0.00 O ATOM 375 CB TYR A 27 14.126 -5.612 2.779 1.00 0.00 C ATOM 376 CG TYR A 27 15.601 -6.018 2.633 1.00 0.00 C ATOM 377 CD1 TYR A 27 15.964 -6.984 1.714 1.00 0.00 C ATOM 378 CD2 TYR A 27 16.579 -5.444 3.416 1.00 0.00 C ATOM 379 CE1 TYR A 27 17.281 -7.368 1.582 1.00 0.00 C ATOM 380 CE2 TYR A 27 17.897 -5.828 3.286 1.00 0.00 C ATOM 381 CZ TYR A 27 18.257 -6.793 2.367 1.00 0.00 C ATOM 382 OH TYR A 27 19.575 -7.179 2.232 1.00 0.00 O ATOM 0 H TYR A 27 14.629 -3.082 3.114 1.00 0.00 H new ATOM 0 HA TYR A 27 14.044 -4.801 0.776 1.00 0.00 H new ATOM 0 HB2 TYR A 27 13.941 -5.268 3.797 1.00 0.00 H new ATOM 0 HB3 TYR A 27 13.490 -6.482 2.616 1.00 0.00 H new ATOM 0 HD1 TYR A 27 15.208 -7.442 1.093 1.00 0.00 H new ATOM 0 HD2 TYR A 27 16.311 -4.687 4.138 1.00 0.00 H new ATOM 0 HE1 TYR A 27 17.550 -8.124 0.859 1.00 0.00 H new ATOM 0 HE2 TYR A 27 18.653 -5.371 3.907 1.00 0.00 H new ATOM 0 HH TYR A 27 19.740 -7.461 1.308 1.00 0.00 H new HETATM 392 N NH2 A 28 11.689 -3.939 2.978 1.00 0.00 N TER 395 NH2 A 28