USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 225 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 SER OG : rot -40:sc= 0.299 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -38:sc= 0.498 USER MOD Single : A 7 LYS NZ :NH3+ -114:sc= -2.27! (180deg=-3.01!) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0544 USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= -0.0375 (180deg=-0.232) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.211 F(o=-0.73,f=-0.21) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= 0.466 F(o=-0.32,f=0.47) USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= -0.808! (180deg=-2.01!) USER MOD Single : A 26 ASN : amide:sc= -0.326 K(o=-0.33,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -0:sc= 0.748 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.466 -1.587 -2.368 1.00 1.00 N ATOM 20 CA SER A 2 4.361 -2.779 -2.544 1.00 1.00 C ATOM 21 C SER A 2 5.842 -2.417 -2.466 1.00 1.00 C ATOM 22 O SER A 2 6.279 -1.480 -3.107 1.00 1.00 O ATOM 23 CB SER A 2 4.044 -3.431 -3.906 1.00 1.00 C ATOM 24 OG SER A 2 4.243 -2.398 -4.862 1.00 1.00 O ATOM 0 HA SER A 2 4.169 -3.475 -1.727 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.700 -4.280 -4.100 1.00 1.00 H new ATOM 0 HB3 SER A 2 3.021 -3.805 -3.936 1.00 1.00 H new ATOM 0 HG SER A 2 3.894 -1.553 -4.508 1.00 1.00 H new ATOM 30 N CYS A 3 6.556 -3.181 -1.681 1.00 1.00 N ATOM 31 CA CYS A 3 8.025 -2.919 -1.522 1.00 1.00 C ATOM 32 C CYS A 3 8.835 -4.152 -1.941 1.00 1.00 C ATOM 33 O CYS A 3 8.270 -5.117 -2.418 1.00 1.00 O ATOM 34 CB CYS A 3 8.259 -2.569 -0.067 1.00 1.00 C ATOM 35 SG CYS A 3 7.673 -3.862 1.023 1.00 1.00 S ATOM 0 H CYS A 3 6.193 -3.970 -1.146 1.00 1.00 H new ATOM 0 HA CYS A 3 8.350 -2.098 -2.161 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.323 -2.404 0.102 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.750 -1.634 0.170 1.00 1.00 H new ATOM 40 N THR A 4 10.131 -4.087 -1.748 1.00 1.00 N ATOM 41 CA THR A 4 11.014 -5.241 -2.125 1.00 1.00 C ATOM 42 C THR A 4 11.685 -5.828 -0.879 1.00 1.00 C ATOM 43 O THR A 4 11.712 -7.030 -0.702 1.00 1.00 O ATOM 44 CB THR A 4 12.079 -4.728 -3.117 1.00 1.00 C ATOM 45 OG1 THR A 4 11.327 -4.173 -4.187 1.00 1.00 O ATOM 46 CG2 THR A 4 12.853 -5.891 -3.765 1.00 1.00 C ATOM 0 H THR A 4 10.617 -3.286 -1.346 1.00 1.00 H new ATOM 0 HA THR A 4 10.421 -6.030 -2.588 1.00 1.00 H new ATOM 0 HB THR A 4 12.769 -4.057 -2.606 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.938 -3.819 -4.867 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.595 -5.493 -4.458 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.354 -6.471 -2.990 1.00 1.00 H new ATOM 0 HG23 THR A 4 12.158 -6.533 -4.306 1.00 1.00 H new ATOM 54 N GLY A 5 12.205 -4.951 -0.056 1.00 1.00 N ATOM 55 CA GLY A 5 12.893 -5.377 1.188 1.00 1.00 C ATOM 56 C GLY A 5 12.667 -4.369 2.315 1.00 1.00 C ATOM 57 O GLY A 5 12.058 -3.333 2.121 1.00 1.00 O ATOM 0 H GLY A 5 12.178 -3.942 -0.202 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.526 -6.357 1.493 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.961 -5.482 0.999 1.00 1.00 H new ATOM 61 N SER A 6 13.175 -4.708 3.476 1.00 1.00 N ATOM 62 CA SER A 6 13.042 -3.819 4.675 1.00 1.00 C ATOM 63 C SER A 6 13.929 -2.565 4.489 1.00 1.00 C ATOM 64 O SER A 6 13.922 -1.676 5.313 1.00 1.00 O ATOM 65 CB SER A 6 13.482 -4.612 5.923 1.00 1.00 C ATOM 66 OG SER A 6 13.272 -3.730 7.018 1.00 1.00 O ATOM 0 H SER A 6 13.684 -5.576 3.646 1.00 1.00 H new ATOM 0 HA SER A 6 12.008 -3.495 4.797 1.00 1.00 H new ATOM 0 HB2 SER A 6 12.898 -5.525 6.035 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.528 -4.909 5.852 1.00 1.00 H new ATOM 0 HG SER A 6 13.514 -2.818 6.754 1.00 1.00 H new ATOM 72 N LYS A 7 14.648 -2.554 3.393 1.00 1.00 N ATOM 73 CA LYS A 7 15.577 -1.450 3.006 1.00 1.00 C ATOM 74 C LYS A 7 14.800 -0.608 2.018 1.00 1.00 C ATOM 75 O LYS A 7 14.845 0.592 2.069 1.00 1.00 O ATOM 76 CB LYS A 7 16.844 -2.030 2.341 1.00 1.00 C ATOM 77 CG LYS A 7 17.802 -2.682 3.383 1.00 1.00 C ATOM 78 CD LYS A 7 17.143 -3.813 4.216 1.00 1.00 C ATOM 79 CE LYS A 7 16.554 -4.891 3.291 1.00 1.00 C ATOM 80 NZ LYS A 7 16.015 -6.022 4.095 1.00 1.00 N ATOM 0 H LYS A 7 14.624 -3.314 2.713 1.00 1.00 H new ATOM 0 HA LYS A 7 15.906 -0.868 3.867 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.556 -2.774 1.598 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.371 -1.237 1.810 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.670 -3.086 2.862 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.167 -1.910 4.060 1.00 1.00 H new ATOM 0 HD2 LYS A 7 17.882 -4.260 4.881 1.00 1.00 H new ATOM 0 HD3 LYS A 7 16.357 -3.397 4.846 1.00 1.00 H new ATOM 0 HE2 LYS A 7 15.762 -4.461 2.678 1.00 1.00 H new ATOM 0 HE3 LYS A 7 17.323 -5.254 2.609 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.578 -6.877 3.912 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 16.066 -5.784 5.106 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 15.025 -6.196 3.829 1.00 1.00 H new ATOM 94 N ASP A 8 14.108 -1.297 1.138 1.00 1.00 N ATOM 95 CA ASP A 8 13.272 -0.609 0.109 1.00 1.00 C ATOM 96 C ASP A 8 12.349 0.247 0.982 1.00 1.00 C ATOM 97 O ASP A 8 12.101 1.402 0.706 1.00 1.00 O ATOM 98 CB ASP A 8 12.479 -1.668 -0.657 1.00 1.00 C ATOM 99 CG ASP A 8 11.734 -1.017 -1.833 1.00 1.00 C ATOM 100 OD1 ASP A 8 12.423 -0.606 -2.753 1.00 1.00 O ATOM 101 OD2 ASP A 8 10.522 -0.966 -1.744 1.00 1.00 O ATOM 0 H ASP A 8 14.089 -2.316 1.092 1.00 1.00 H new ATOM 0 HA ASP A 8 13.821 -0.028 -0.632 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.152 -2.442 -1.026 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.768 -2.155 0.010 1.00 1.00 H new ATOM 106 N CYS A 9 11.889 -0.396 2.022 1.00 1.00 N ATOM 107 CA CYS A 9 10.986 0.182 3.045 1.00 1.00 C ATOM 108 C CYS A 9 11.748 1.196 3.924 1.00 1.00 C ATOM 109 O CYS A 9 11.161 2.182 4.329 1.00 1.00 O ATOM 110 CB CYS A 9 10.429 -0.908 3.930 1.00 1.00 C ATOM 111 SG CYS A 9 9.118 -0.429 5.082 1.00 1.00 S ATOM 0 H CYS A 9 12.126 -1.370 2.208 1.00 1.00 H new ATOM 0 HA CYS A 9 10.170 0.687 2.528 1.00 1.00 H new ATOM 0 HB2 CYS A 9 10.046 -1.703 3.290 1.00 1.00 H new ATOM 0 HB3 CYS A 9 11.251 -1.331 4.507 1.00 1.00 H new ATOM 116 N TYR A 10 13.013 0.955 4.226 1.00 1.00 N ATOM 117 CA TYR A 10 13.744 1.940 5.070 1.00 1.00 C ATOM 118 C TYR A 10 13.712 3.356 4.476 1.00 1.00 C ATOM 119 O TYR A 10 13.707 4.321 5.209 1.00 1.00 O ATOM 120 CB TYR A 10 15.203 1.500 5.243 1.00 1.00 C ATOM 121 CG TYR A 10 15.398 0.424 6.349 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.576 0.339 7.467 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.429 -0.480 6.237 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.777 -0.616 8.425 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.627 -1.450 7.197 1.00 1.00 C ATOM 126 CZ TYR A 10 15.803 -1.523 8.299 1.00 1.00 C ATOM 127 OH TYR A 10 15.998 -2.494 9.262 1.00 1.00 O ATOM 0 H TYR A 10 13.548 0.139 3.929 1.00 1.00 H new ATOM 0 HA TYR A 10 13.239 1.970 6.036 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.571 1.107 4.295 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.811 2.372 5.484 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.763 1.041 7.581 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.092 -0.429 5.386 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.126 -0.658 9.286 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.435 -2.158 7.084 1.00 1.00 H new ATOM 0 HH TYR A 10 16.766 -3.051 9.015 1.00 1.00 H new ATOM 137 N ALA A 11 13.700 3.441 3.170 1.00 1.00 N ATOM 138 CA ALA A 11 13.664 4.782 2.501 1.00 1.00 C ATOM 139 C ALA A 11 12.406 5.617 2.895 1.00 1.00 C ATOM 140 O ALA A 11 12.583 6.708 3.408 1.00 1.00 O ATOM 141 CB ALA A 11 13.721 4.555 0.973 1.00 1.00 C ATOM 0 H ALA A 11 13.714 2.642 2.536 1.00 1.00 H new ATOM 0 HA ALA A 11 14.522 5.365 2.835 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.696 5.517 0.461 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.642 4.031 0.717 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.865 3.956 0.662 1.00 1.00 H new ATOM 147 N PRO A 12 11.191 5.140 2.672 1.00 1.00 N ATOM 148 CA PRO A 12 9.952 5.841 3.127 1.00 1.00 C ATOM 149 C PRO A 12 9.994 5.904 4.648 1.00 1.00 C ATOM 150 O PRO A 12 9.859 6.965 5.214 1.00 1.00 O ATOM 151 CB PRO A 12 8.796 5.002 2.584 1.00 1.00 C ATOM 152 CG PRO A 12 9.410 3.597 2.546 1.00 1.00 C ATOM 153 CD PRO A 12 10.831 3.871 1.984 1.00 1.00 C ATOM 0 HA PRO A 12 9.847 6.866 2.771 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.920 5.047 3.231 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.479 5.335 1.596 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.445 3.142 3.536 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.842 2.923 1.905 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.527 3.066 2.221 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.828 3.981 0.900 1.00 1.00 H new ATOM 161 N CYS A 13 10.172 4.750 5.244 1.00 1.00 N ATOM 162 CA CYS A 13 10.249 4.621 6.753 1.00 1.00 C ATOM 163 C CYS A 13 10.953 5.827 7.382 1.00 1.00 C ATOM 164 O CYS A 13 10.464 6.505 8.269 1.00 1.00 O ATOM 165 CB CYS A 13 11.022 3.346 7.054 1.00 1.00 C ATOM 166 SG CYS A 13 11.845 3.053 8.640 1.00 1.00 S ATOM 0 H CYS A 13 10.271 3.866 4.745 1.00 1.00 H new ATOM 0 HA CYS A 13 9.245 4.583 7.176 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.327 2.519 6.907 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.789 3.259 6.285 1.00 1.00 H new ATOM 171 N ARG A 14 12.119 5.998 6.826 1.00 1.00 N ATOM 172 CA ARG A 14 13.046 7.099 7.221 1.00 1.00 C ATOM 173 C ARG A 14 12.384 8.437 6.902 1.00 1.00 C ATOM 174 O ARG A 14 12.169 9.234 7.795 1.00 1.00 O ATOM 175 CB ARG A 14 14.345 6.934 6.453 1.00 1.00 C ATOM 176 CG ARG A 14 15.341 7.983 6.785 1.00 1.00 C ATOM 177 CD ARG A 14 16.660 7.729 6.036 1.00 1.00 C ATOM 178 NE ARG A 14 17.616 8.812 6.410 1.00 1.00 N ATOM 179 CZ ARG A 14 18.741 8.514 7.001 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.743 8.323 8.293 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.825 8.415 6.284 1.00 1.00 N ATOM 0 H ARG A 14 12.482 5.397 6.086 1.00 1.00 H new ATOM 0 HA ARG A 14 13.263 7.066 8.289 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.769 5.954 6.670 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.137 6.961 5.383 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.948 8.964 6.518 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.522 7.994 7.860 1.00 1.00 H new ATOM 0 HD2 ARG A 14 17.067 6.753 6.300 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.492 7.723 4.959 1.00 1.00 H new ATOM 0 HE ARG A 14 17.390 9.785 6.204 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.875 8.407 8.822 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.612 8.089 8.773 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.786 8.570 5.277 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.712 8.183 6.730 1.00 1.00 H new ATOM 195 N LYS A 15 12.091 8.624 5.637 1.00 1.00 N ATOM 196 CA LYS A 15 11.434 9.874 5.147 1.00 1.00 C ATOM 197 C LYS A 15 10.346 10.355 6.126 1.00 1.00 C ATOM 198 O LYS A 15 10.284 11.519 6.469 1.00 1.00 O ATOM 199 CB LYS A 15 10.822 9.591 3.756 1.00 1.00 C ATOM 200 CG LYS A 15 10.276 10.896 3.125 1.00 1.00 C ATOM 201 CD LYS A 15 9.602 10.605 1.758 1.00 1.00 C ATOM 202 CE LYS A 15 10.607 10.023 0.735 1.00 1.00 C ATOM 203 NZ LYS A 15 11.742 10.967 0.518 1.00 1.00 N ATOM 0 H LYS A 15 12.286 7.941 4.905 1.00 1.00 H new ATOM 0 HA LYS A 15 12.178 10.668 5.076 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.577 9.153 3.103 1.00 1.00 H new ATOM 0 HB3 LYS A 15 10.018 8.861 3.848 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.556 11.358 3.800 1.00 1.00 H new ATOM 0 HG3 LYS A 15 11.090 11.609 2.990 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.780 9.903 1.900 1.00 1.00 H new ATOM 0 HD3 LYS A 15 9.171 11.525 1.362 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.986 9.066 1.094 1.00 1.00 H new ATOM 0 HE3 LYS A 15 10.101 9.831 -0.211 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 12.284 10.672 -0.319 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 11.371 11.927 0.369 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 12.363 10.961 1.352 1.00 1.00 H new ATOM 217 N GLN A 16 9.525 9.420 6.546 1.00 1.00 N ATOM 218 CA GLN A 16 8.419 9.723 7.493 1.00 1.00 C ATOM 219 C GLN A 16 8.950 10.027 8.895 1.00 1.00 C ATOM 220 O GLN A 16 8.838 11.132 9.387 1.00 1.00 O ATOM 221 CB GLN A 16 7.459 8.510 7.578 1.00 1.00 C ATOM 222 CG GLN A 16 6.190 8.916 8.359 1.00 1.00 C ATOM 223 CD GLN A 16 5.253 7.710 8.487 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.932 7.288 9.679 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 4.803 7.144 7.509 1.00 1.00 N flip ATOM 0 H GLN A 16 9.582 8.442 6.262 1.00 1.00 H new ATOM 0 HA GLN A 16 7.893 10.602 7.120 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.191 8.173 6.577 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.953 7.675 8.074 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.462 9.283 9.348 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.681 9.731 7.845 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.049 7.468 6.574 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.179 6.345 7.624 1.00 1.00 H new ATOM 234 N THR A 17 9.516 8.999 9.475 1.00 1.00 N ATOM 235 CA THR A 17 10.082 9.070 10.839 1.00 1.00 C ATOM 236 C THR A 17 11.453 8.403 11.036 1.00 1.00 C ATOM 237 O THR A 17 12.370 9.033 11.527 1.00 1.00 O ATOM 238 CB THR A 17 8.992 8.462 11.771 1.00 1.00 C ATOM 239 OG1 THR A 17 9.618 8.182 13.017 1.00 1.00 O ATOM 240 CG2 THR A 17 8.428 7.115 11.235 1.00 1.00 C ATOM 0 H THR A 17 9.608 8.084 9.035 1.00 1.00 H new ATOM 0 HA THR A 17 10.309 10.110 11.073 1.00 1.00 H new ATOM 0 HB THR A 17 8.169 9.174 11.842 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.961 7.798 13.634 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.673 6.737 11.924 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.979 7.273 10.255 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.237 6.390 11.150 1.00 1.00 H new ATOM 248 N GLY A 18 11.553 7.155 10.649 1.00 1.00 N ATOM 249 CA GLY A 18 12.838 6.398 10.802 1.00 1.00 C ATOM 250 C GLY A 18 12.586 5.217 11.733 1.00 1.00 C ATOM 251 O GLY A 18 13.074 5.172 12.848 1.00 1.00 O ATOM 0 H GLY A 18 10.792 6.622 10.229 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.192 6.049 9.832 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.614 7.045 11.210 1.00 1.00 H new ATOM 255 N CYS A 19 11.813 4.295 11.223 1.00 1.00 N ATOM 256 CA CYS A 19 11.452 3.061 11.983 1.00 1.00 C ATOM 257 C CYS A 19 12.720 2.174 12.110 1.00 1.00 C ATOM 258 O CYS A 19 13.484 2.103 11.166 1.00 1.00 O ATOM 259 CB CYS A 19 10.347 2.338 11.195 1.00 1.00 C ATOM 260 SG CYS A 19 10.835 1.599 9.615 1.00 1.00 S ATOM 0 H CYS A 19 11.407 4.347 10.289 1.00 1.00 H new ATOM 0 HA CYS A 19 11.090 3.291 12.985 1.00 1.00 H new ATOM 0 HB2 CYS A 19 9.936 1.551 11.827 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.542 3.048 11.006 1.00 1.00 H new ATOM 265 N PRO A 20 12.922 1.527 13.238 1.00 1.00 N ATOM 266 CA PRO A 20 14.117 0.663 13.477 1.00 1.00 C ATOM 267 C PRO A 20 14.235 -0.424 12.411 1.00 1.00 C ATOM 268 O PRO A 20 15.173 -0.442 11.637 1.00 1.00 O ATOM 269 CB PRO A 20 13.911 0.130 14.908 1.00 1.00 C ATOM 270 CG PRO A 20 12.373 0.197 15.095 1.00 1.00 C ATOM 271 CD PRO A 20 12.016 1.532 14.422 1.00 1.00 C ATOM 0 HA PRO A 20 15.066 1.194 13.399 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.285 -0.888 15.016 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.433 0.741 15.644 1.00 1.00 H new ATOM 0 HG2 PRO A 20 11.869 -0.645 14.620 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.091 0.185 16.148 1.00 1.00 H new ATOM 0 HD2 PRO A 20 10.966 1.577 14.133 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.203 2.383 15.077 1.00 1.00 H new ATOM 279 N ASN A 21 13.265 -1.302 12.416 1.00 1.00 N ATOM 280 CA ASN A 21 13.200 -2.435 11.466 1.00 1.00 C ATOM 281 C ASN A 21 11.824 -2.415 10.797 1.00 1.00 C ATOM 282 O ASN A 21 10.881 -1.891 11.360 1.00 1.00 O ATOM 283 CB ASN A 21 13.428 -3.744 12.251 1.00 1.00 C ATOM 284 CG ASN A 21 12.351 -3.919 13.333 1.00 1.00 C ATOM 285 OD1 ASN A 21 12.671 -3.756 14.585 1.00 1.00 O flip ATOM 286 ND2 ASN A 21 11.203 -4.202 13.044 1.00 1.00 N flip ATOM 0 H ASN A 21 12.485 -1.270 13.073 1.00 1.00 H new ATOM 0 HA ASN A 21 13.966 -2.360 10.694 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.406 -4.593 11.568 1.00 1.00 H new ATOM 0 HB3 ASN A 21 14.416 -3.731 12.712 1.00 1.00 H new ATOM 0 HD21 ASN A 21 10.940 -4.332 12.067 1.00 1.00 H new ATOM 0 HD22 ASN A 21 10.504 -4.309 13.779 1.00 1.00 H new ATOM 293 N ALA A 22 11.738 -2.978 9.621 1.00 1.00 N ATOM 294 CA ALA A 22 10.429 -3.009 8.891 1.00 1.00 C ATOM 295 C ALA A 22 10.154 -4.413 8.335 1.00 1.00 C ATOM 296 O ALA A 22 11.066 -5.206 8.197 1.00 1.00 O ATOM 297 CB ALA A 22 10.495 -1.987 7.751 1.00 1.00 C ATOM 0 H ALA A 22 12.516 -3.419 9.131 1.00 1.00 H new ATOM 0 HA ALA A 22 9.617 -2.759 9.573 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.552 -1.991 7.204 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.671 -0.993 8.163 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.308 -2.249 7.074 1.00 1.00 H new ATOM 303 N LYS A 23 8.903 -4.671 8.032 1.00 1.00 N ATOM 304 CA LYS A 23 8.513 -6.011 7.473 1.00 1.00 C ATOM 305 C LYS A 23 7.949 -5.676 6.095 1.00 1.00 C ATOM 306 O LYS A 23 6.791 -5.329 5.953 1.00 1.00 O ATOM 307 CB LYS A 23 7.409 -6.702 8.322 1.00 1.00 C ATOM 308 CG LYS A 23 7.556 -8.248 8.266 1.00 1.00 C ATOM 309 CD LYS A 23 7.749 -8.853 6.851 1.00 1.00 C ATOM 310 CE LYS A 23 6.474 -8.748 6.020 1.00 1.00 C ATOM 311 NZ LYS A 23 6.702 -9.391 4.691 1.00 1.00 N ATOM 0 H LYS A 23 8.133 -4.012 8.147 1.00 1.00 H new ATOM 0 HA LYS A 23 9.359 -6.698 7.458 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.474 -6.363 9.356 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.425 -6.412 7.953 1.00 1.00 H new ATOM 0 HG2 LYS A 23 8.406 -8.537 8.884 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.669 -8.696 8.715 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.561 -8.335 6.340 1.00 1.00 H new ATOM 0 HD3 LYS A 23 8.043 -9.899 6.938 1.00 1.00 H new ATOM 0 HE2 LYS A 23 5.647 -9.236 6.537 1.00 1.00 H new ATOM 0 HE3 LYS A 23 6.196 -7.702 5.889 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 5.789 -9.675 4.282 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 7.172 -8.716 4.055 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 7.304 -10.230 4.810 1.00 1.00 H new ATOM 325 N CYS A 24 8.792 -5.787 5.109 1.00 1.00 N ATOM 326 CA CYS A 24 8.349 -5.473 3.725 1.00 1.00 C ATOM 327 C CYS A 24 7.660 -6.621 2.980 1.00 1.00 C ATOM 328 O CYS A 24 8.149 -7.732 2.969 1.00 1.00 O ATOM 329 CB CYS A 24 9.561 -5.039 2.920 1.00 1.00 C ATOM 330 SG CYS A 24 9.270 -5.084 1.140 1.00 1.00 S ATOM 0 H CYS A 24 9.765 -6.080 5.201 1.00 1.00 H new ATOM 0 HA CYS A 24 7.598 -4.689 3.824 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.842 -4.027 3.212 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.404 -5.687 3.162 1.00 1.00 H new ATOM 335 N ILE A 25 6.535 -6.286 2.383 1.00 1.00 N ATOM 336 CA ILE A 25 5.739 -7.262 1.607 1.00 1.00 C ATOM 337 C ILE A 25 5.625 -6.668 0.177 1.00 1.00 C ATOM 338 O ILE A 25 5.599 -5.456 0.009 1.00 1.00 O ATOM 339 CB ILE A 25 4.316 -7.417 2.243 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.370 -7.331 3.811 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.791 -8.818 1.870 1.00 1.00 C ATOM 342 CD1 ILE A 25 2.970 -7.064 4.396 1.00 1.00 C ATOM 0 H ILE A 25 6.136 -5.348 2.410 1.00 1.00 H new ATOM 0 HA ILE A 25 6.203 -8.248 1.597 1.00 1.00 H new ATOM 0 HB ILE A 25 3.677 -6.616 1.872 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.766 -8.262 4.217 1.00 1.00 H new ATOM 0 HG13 ILE A 25 5.052 -6.536 4.112 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.799 -8.961 2.298 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.735 -8.909 0.785 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.468 -9.577 2.263 1.00 1.00 H new ATOM 0 HD11 ILE A 25 3.034 -7.009 5.483 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.587 -6.121 4.007 1.00 1.00 H new ATOM 0 HD13 ILE A 25 2.297 -7.873 4.113 1.00 1.00 H new ATOM 354 N ASN A 26 5.534 -7.529 -0.795 1.00 1.00 N ATOM 355 CA ASN A 26 5.425 -7.055 -2.219 1.00 1.00 C ATOM 356 C ASN A 26 4.006 -6.556 -2.557 1.00 1.00 C ATOM 357 O ASN A 26 3.544 -6.606 -3.681 1.00 1.00 O ATOM 358 CB ASN A 26 5.834 -8.232 -3.136 1.00 1.00 C ATOM 359 CG ASN A 26 4.940 -9.456 -2.874 1.00 1.00 C ATOM 360 OD1 ASN A 26 3.750 -9.444 -3.120 1.00 1.00 O ATOM 361 ND2 ASN A 26 5.480 -10.532 -2.371 1.00 1.00 N ATOM 0 H ASN A 26 5.530 -8.542 -0.675 1.00 1.00 H new ATOM 0 HA ASN A 26 6.087 -6.202 -2.371 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.752 -7.932 -4.181 1.00 1.00 H new ATOM 0 HB3 ASN A 26 6.878 -8.492 -2.960 1.00 1.00 H new ATOM 0 HD21 ASN A 26 4.904 -11.354 -2.188 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.478 -10.552 -2.161 1.00 1.00 H new ATOM 368 N LYS A 27 3.383 -6.086 -1.513 1.00 1.00 N ATOM 369 CA LYS A 27 2.016 -5.529 -1.503 1.00 1.00 C ATOM 370 C LYS A 27 2.106 -4.171 -0.793 1.00 1.00 C ATOM 371 O LYS A 27 1.583 -3.185 -1.272 1.00 1.00 O ATOM 372 CB LYS A 27 1.092 -6.473 -0.721 1.00 1.00 C ATOM 373 CG LYS A 27 0.983 -7.886 -1.369 1.00 1.00 C ATOM 374 CD LYS A 27 -0.107 -7.981 -2.461 1.00 1.00 C ATOM 375 CE LYS A 27 0.134 -7.049 -3.659 1.00 1.00 C ATOM 376 NZ LYS A 27 -0.852 -7.323 -4.731 1.00 1.00 N ATOM 0 H LYS A 27 3.817 -6.070 -0.590 1.00 1.00 H new ATOM 0 HA LYS A 27 1.616 -5.417 -2.511 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.463 -6.574 0.299 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.098 -6.030 -0.657 1.00 1.00 H new ATOM 0 HG2 LYS A 27 1.946 -8.153 -1.804 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.771 -8.619 -0.590 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -0.162 -9.009 -2.818 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -1.074 -7.745 -2.017 1.00 1.00 H new ATOM 0 HE2 LYS A 27 0.056 -6.009 -3.341 1.00 1.00 H new ATOM 0 HE3 LYS A 27 1.145 -7.191 -4.041 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -0.677 -6.686 -5.534 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -0.758 -8.310 -5.045 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.813 -7.165 -4.367 1.00 1.00 H new ATOM 390 N SER A 28 2.779 -4.199 0.323 1.00 1.00 N ATOM 391 CA SER A 28 3.007 -3.008 1.208 1.00 1.00 C ATOM 392 C SER A 28 4.019 -3.431 2.269 1.00 1.00 C ATOM 393 O SER A 28 4.338 -4.594 2.394 1.00 1.00 O ATOM 394 CB SER A 28 1.706 -2.584 1.927 1.00 1.00 C ATOM 395 OG SER A 28 0.834 -2.104 0.918 1.00 1.00 O ATOM 0 H SER A 28 3.208 -5.052 0.682 1.00 1.00 H new ATOM 0 HA SER A 28 3.355 -2.169 0.606 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.262 -3.427 2.457 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.906 -1.811 2.669 1.00 1.00 H new ATOM 0 HG SER A 28 1.279 -2.161 0.047 1.00 1.00 H new ATOM 401 N CYS A 29 4.503 -2.475 3.009 1.00 1.00 N ATOM 402 CA CYS A 29 5.477 -2.782 4.075 1.00 1.00 C ATOM 403 C CYS A 29 4.878 -2.502 5.447 1.00 1.00 C ATOM 404 O CYS A 29 3.813 -1.926 5.566 1.00 1.00 O ATOM 405 CB CYS A 29 6.712 -1.952 3.895 1.00 1.00 C ATOM 406 SG CYS A 29 7.982 -2.093 5.180 1.00 1.00 S ATOM 0 H CYS A 29 4.260 -1.489 2.916 1.00 1.00 H new ATOM 0 HA CYS A 29 5.733 -3.839 4.009 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.164 -2.217 2.939 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.412 -0.906 3.826 1.00 1.00 H new ATOM 411 N LYS A 30 5.609 -2.932 6.437 1.00 1.00 N ATOM 412 CA LYS A 30 5.191 -2.752 7.858 1.00 1.00 C ATOM 413 C LYS A 30 6.258 -1.883 8.527 1.00 1.00 C ATOM 414 O LYS A 30 7.438 -2.138 8.387 1.00 1.00 O ATOM 415 CB LYS A 30 5.115 -4.135 8.509 1.00 1.00 C ATOM 416 CG LYS A 30 4.595 -4.142 9.973 1.00 1.00 C ATOM 417 CD LYS A 30 3.097 -3.745 10.099 1.00 1.00 C ATOM 418 CE LYS A 30 2.916 -2.234 10.344 1.00 1.00 C ATOM 419 NZ LYS A 30 1.470 -1.923 10.535 1.00 1.00 N ATOM 0 H LYS A 30 6.501 -3.413 6.319 1.00 1.00 H new ATOM 0 HA LYS A 30 4.217 -2.273 7.952 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.466 -4.769 7.905 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.108 -4.585 8.489 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.736 -5.137 10.396 1.00 1.00 H new ATOM 0 HG3 LYS A 30 5.197 -3.454 10.568 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.569 -4.030 9.189 1.00 1.00 H new ATOM 0 HD3 LYS A 30 2.643 -4.302 10.919 1.00 1.00 H new ATOM 0 HE2 LYS A 30 3.482 -1.928 11.224 1.00 1.00 H new ATOM 0 HE3 LYS A 30 3.310 -1.669 9.499 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 1.353 -0.903 10.700 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 0.940 -2.199 9.684 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 1.107 -2.450 11.355 1.00 1.00 H new ATOM 433 N CYS A 31 5.782 -0.893 9.236 1.00 1.00 N ATOM 434 CA CYS A 31 6.665 0.055 9.961 1.00 1.00 C ATOM 435 C CYS A 31 6.553 -0.231 11.453 1.00 1.00 C ATOM 436 O CYS A 31 5.520 -0.676 11.921 1.00 1.00 O ATOM 437 CB CYS A 31 6.163 1.473 9.617 1.00 1.00 C ATOM 438 SG CYS A 31 6.862 2.964 10.378 1.00 1.00 S ATOM 0 H CYS A 31 4.786 -0.701 9.342 1.00 1.00 H new ATOM 0 HA CYS A 31 7.713 -0.043 9.678 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.275 1.591 8.539 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.094 1.486 9.830 1.00 1.00 H new ATOM 443 N TYR A 32 7.621 0.009 12.161 1.00 1.00 N ATOM 444 CA TYR A 32 7.679 -0.208 13.605 1.00 1.00 C ATOM 445 C TYR A 32 7.412 1.146 14.140 1.00 1.00 C ATOM 446 O TYR A 32 6.345 1.407 14.661 1.00 1.00 O ATOM 447 CB TYR A 32 9.070 -0.760 13.817 1.00 1.00 C ATOM 448 CG TYR A 32 9.018 -2.217 14.288 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.391 -3.165 13.499 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.588 -2.609 15.482 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.333 -4.483 13.897 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.531 -3.929 15.876 1.00 1.00 C ATOM 453 CZ TYR A 32 8.904 -4.873 15.087 1.00 1.00 C ATOM 454 OH TYR A 32 8.851 -6.192 15.490 1.00 1.00 O ATOM 0 H TYR A 32 8.490 0.364 11.762 1.00 1.00 H new ATOM 0 HA TYR A 32 6.986 -0.899 14.086 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.636 -0.695 12.888 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.597 -0.154 14.555 1.00 1.00 H new ATOM 0 HD1 TYR A 32 7.943 -2.869 12.562 1.00 1.00 H new ATOM 0 HD2 TYR A 32 10.080 -1.880 16.109 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.838 -5.212 13.273 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.981 -4.228 16.811 1.00 1.00 H new ATOM 0 HH TYR A 32 9.305 -6.289 16.353 1.00 1.00 H new ATOM 464 N GLY A 33 8.419 1.949 13.985 1.00 1.00 N ATOM 465 CA GLY A 33 8.433 3.337 14.387 1.00 1.00 C ATOM 466 C GLY A 33 7.043 3.973 14.454 1.00 1.00 C ATOM 467 O GLY A 33 6.651 4.604 15.415 1.00 1.00 O ATOM 0 H GLY A 33 9.295 1.650 13.557 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.907 3.418 15.365 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.048 3.902 13.687 1.00 1.00 H new ATOM 471 N CYS A 34 6.370 3.736 13.353 1.00 1.00 N ATOM 472 CA CYS A 34 4.996 4.209 13.098 1.00 1.00 C ATOM 473 C CYS A 34 4.039 3.016 12.991 1.00 1.00 C ATOM 474 O CYS A 34 2.980 2.991 13.589 1.00 1.00 O ATOM 475 CB CYS A 34 5.012 5.028 11.798 1.00 1.00 C ATOM 476 SG CYS A 34 5.358 4.295 10.177 1.00 1.00 S ATOM 0 H CYS A 34 6.757 3.196 12.579 1.00 1.00 H new ATOM 0 HA CYS A 34 4.645 4.834 13.919 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.035 5.505 11.720 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.744 5.823 11.941 1.00 1.00 H new