USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=11 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 Set 1.1: A 6 SER OG : rot 160:sc= 0 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -118:sc= -2.26! (180deg=-4.55!) USER MOD Set 2.1: A 10 TYR OH : rot 51:sc= 0.477 USER MOD Set 2.2: A 21 ASN : amide:sc= 0.347 X(o=0.82,f=0.37) USER MOD Single : A 2 SER OG : rot 14:sc= 0.0571 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.029) USER MOD Single : A 15 LYS NZ :NH3+ 170:sc= -0.0107 (180deg=-0.182) USER MOD Single : A 16 GLN : amide:sc= -0.278 K(o=-0.28,f=-2.5) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.961 K(o=-0.96,f=-4.1!) USER MOD Single : A 27 LYS NZ :NH3+ 155:sc= -0.107 (180deg=-0.581) USER MOD Single : A 28 SER OG : rot 180:sc= 0 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 3.693 -1.341 -2.680 1.00 1.00 N ATOM 20 CA SER A 2 4.464 -2.618 -2.853 1.00 1.00 C ATOM 21 C SER A 2 5.969 -2.416 -2.727 1.00 1.00 C ATOM 22 O SER A 2 6.533 -1.578 -3.405 1.00 1.00 O ATOM 23 CB SER A 2 4.146 -3.207 -4.239 1.00 1.00 C ATOM 24 OG SER A 2 2.738 -3.411 -4.248 1.00 1.00 O ATOM 0 HA SER A 2 4.161 -3.298 -2.057 1.00 1.00 H new ATOM 0 HB2 SER A 2 4.450 -2.526 -5.034 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.680 -4.144 -4.400 1.00 1.00 H new ATOM 0 HG SER A 2 2.334 -2.938 -3.491 1.00 1.00 H new ATOM 30 N CYS A 3 6.565 -3.196 -1.856 1.00 1.00 N ATOM 31 CA CYS A 3 8.048 -3.078 -1.656 1.00 1.00 C ATOM 32 C CYS A 3 8.707 -4.426 -1.961 1.00 1.00 C ATOM 33 O CYS A 3 8.026 -5.363 -2.337 1.00 1.00 O ATOM 34 CB CYS A 3 8.284 -2.654 -0.211 1.00 1.00 C ATOM 35 SG CYS A 3 7.504 -3.744 0.976 1.00 1.00 S ATOM 0 H CYS A 3 6.099 -3.899 -1.282 1.00 1.00 H new ATOM 0 HA CYS A 3 8.486 -2.338 -2.325 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.356 -2.624 -0.018 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.906 -1.642 -0.069 1.00 1.00 H new ATOM 40 N THR A 4 10.005 -4.493 -1.792 1.00 1.00 N ATOM 41 CA THR A 4 10.739 -5.770 -2.067 1.00 1.00 C ATOM 42 C THR A 4 11.427 -6.308 -0.809 1.00 1.00 C ATOM 43 O THR A 4 11.338 -7.483 -0.514 1.00 1.00 O ATOM 44 CB THR A 4 11.783 -5.493 -3.170 1.00 1.00 C ATOM 45 OG1 THR A 4 11.018 -5.001 -4.263 1.00 1.00 O ATOM 46 CG2 THR A 4 12.427 -6.799 -3.686 1.00 1.00 C ATOM 0 H THR A 4 10.589 -3.719 -1.475 1.00 1.00 H new ATOM 0 HA THR A 4 10.029 -6.530 -2.392 1.00 1.00 H new ATOM 0 HB THR A 4 12.561 -4.831 -2.791 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.614 -4.797 -5.014 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.156 -6.564 -4.461 1.00 1.00 H new ATOM 0 HG22 THR A 4 12.925 -7.309 -2.862 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.654 -7.447 -4.100 1.00 1.00 H new ATOM 54 N GLY A 5 12.092 -5.425 -0.111 1.00 1.00 N ATOM 55 CA GLY A 5 12.814 -5.808 1.128 1.00 1.00 C ATOM 56 C GLY A 5 12.620 -4.781 2.242 1.00 1.00 C ATOM 57 O GLY A 5 11.937 -3.788 2.075 1.00 1.00 O ATOM 0 H GLY A 5 12.164 -4.437 -0.356 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.461 -6.782 1.467 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.877 -5.912 0.911 1.00 1.00 H new ATOM 61 N SER A 6 13.246 -5.061 3.357 1.00 1.00 N ATOM 62 CA SER A 6 13.162 -4.150 4.543 1.00 1.00 C ATOM 63 C SER A 6 13.936 -2.851 4.252 1.00 1.00 C ATOM 64 O SER A 6 13.828 -1.887 4.983 1.00 1.00 O ATOM 65 CB SER A 6 13.772 -4.860 5.763 1.00 1.00 C ATOM 66 OG SER A 6 12.921 -5.974 6.002 1.00 1.00 O ATOM 0 H SER A 6 13.819 -5.892 3.499 1.00 1.00 H new ATOM 0 HA SER A 6 12.120 -3.903 4.747 1.00 1.00 H new ATOM 0 HB2 SER A 6 14.795 -5.180 5.563 1.00 1.00 H new ATOM 0 HB3 SER A 6 13.808 -4.198 6.628 1.00 1.00 H new ATOM 0 HG SER A 6 13.399 -6.641 6.538 1.00 1.00 H new ATOM 72 N LYS A 7 14.682 -2.889 3.174 1.00 1.00 N ATOM 73 CA LYS A 7 15.520 -1.746 2.698 1.00 1.00 C ATOM 74 C LYS A 7 14.612 -0.908 1.823 1.00 1.00 C ATOM 75 O LYS A 7 14.647 0.291 1.871 1.00 1.00 O ATOM 76 CB LYS A 7 16.725 -2.286 1.890 1.00 1.00 C ATOM 77 CG LYS A 7 17.810 -2.918 2.818 1.00 1.00 C ATOM 78 CD LYS A 7 17.257 -4.036 3.745 1.00 1.00 C ATOM 79 CE LYS A 7 16.633 -5.187 2.931 1.00 1.00 C ATOM 80 NZ LYS A 7 17.688 -5.924 2.179 1.00 1.00 N ATOM 0 H LYS A 7 14.745 -3.712 2.575 1.00 1.00 H new ATOM 0 HA LYS A 7 15.922 -1.156 3.522 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.378 -3.033 1.176 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.168 -1.475 1.313 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.609 -3.330 2.202 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.253 -2.134 3.432 1.00 1.00 H new ATOM 0 HD2 LYS A 7 18.062 -4.425 4.368 1.00 1.00 H new ATOM 0 HD3 LYS A 7 16.508 -3.616 4.417 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.109 -5.871 3.599 1.00 1.00 H new ATOM 0 HE3 LYS A 7 15.893 -4.790 2.236 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 17.272 -6.765 1.731 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 18.089 -5.304 1.446 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 18.441 -6.217 2.834 1.00 1.00 H new ATOM 94 N ASP A 8 13.823 -1.604 1.041 1.00 1.00 N ATOM 95 CA ASP A 8 12.859 -0.927 0.129 1.00 1.00 C ATOM 96 C ASP A 8 11.985 -0.133 1.123 1.00 1.00 C ATOM 97 O ASP A 8 11.712 1.020 0.937 1.00 1.00 O ATOM 98 CB ASP A 8 12.053 -2.010 -0.600 1.00 1.00 C ATOM 99 CG ASP A 8 11.126 -1.412 -1.676 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.337 -0.551 -1.321 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.257 -1.860 -2.804 1.00 1.00 O ATOM 0 H ASP A 8 13.809 -2.623 0.998 1.00 1.00 H new ATOM 0 HA ASP A 8 13.297 -0.291 -0.640 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.737 -2.720 -1.065 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.457 -2.567 0.123 1.00 1.00 H new ATOM 106 N CYS A 9 11.590 -0.851 2.148 1.00 1.00 N ATOM 107 CA CYS A 9 10.743 -0.309 3.250 1.00 1.00 C ATOM 108 C CYS A 9 11.499 0.665 4.174 1.00 1.00 C ATOM 109 O CYS A 9 10.864 1.461 4.847 1.00 1.00 O ATOM 110 CB CYS A 9 10.207 -1.502 4.038 1.00 1.00 C ATOM 111 SG CYS A 9 8.893 -1.193 5.239 1.00 1.00 S ATOM 0 H CYS A 9 11.834 -1.834 2.266 1.00 1.00 H new ATOM 0 HA CYS A 9 9.933 0.278 2.818 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.841 -2.239 3.323 1.00 1.00 H new ATOM 0 HB3 CYS A 9 11.044 -1.958 4.567 1.00 1.00 H new ATOM 116 N TYR A 10 12.818 0.612 4.204 1.00 1.00 N ATOM 117 CA TYR A 10 13.586 1.556 5.077 1.00 1.00 C ATOM 118 C TYR A 10 13.534 3.006 4.568 1.00 1.00 C ATOM 119 O TYR A 10 13.594 3.929 5.355 1.00 1.00 O ATOM 120 CB TYR A 10 15.060 1.146 5.151 1.00 1.00 C ATOM 121 CG TYR A 10 15.361 0.081 6.244 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.680 0.065 7.454 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.331 -0.871 6.037 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.959 -0.869 8.412 1.00 1.00 C ATOM 125 CE2 TYR A 10 16.607 -1.820 6.999 1.00 1.00 C ATOM 126 CZ TYR A 10 15.923 -1.826 8.193 1.00 1.00 C ATOM 127 OH TYR A 10 16.197 -2.778 9.152 1.00 1.00 O ATOM 0 H TYR A 10 13.387 -0.040 3.664 1.00 1.00 H new ATOM 0 HA TYR A 10 13.115 1.505 6.058 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.368 0.755 4.181 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.665 2.032 5.344 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.916 0.804 7.642 1.00 1.00 H new ATOM 0 HD2 TYR A 10 16.884 -0.876 5.109 1.00 1.00 H new ATOM 0 HE1 TYR A 10 14.419 -0.856 9.347 1.00 1.00 H new ATOM 0 HE2 TYR A 10 17.367 -2.565 6.814 1.00 1.00 H new ATOM 0 HH TYR A 10 15.362 -3.204 9.438 1.00 1.00 H new ATOM 137 N ALA A 11 13.432 3.169 3.274 1.00 1.00 N ATOM 138 CA ALA A 11 13.374 4.544 2.684 1.00 1.00 C ATOM 139 C ALA A 11 12.068 5.294 3.071 1.00 1.00 C ATOM 140 O ALA A 11 12.148 6.444 3.459 1.00 1.00 O ATOM 141 CB ALA A 11 13.490 4.421 1.149 1.00 1.00 C ATOM 0 H ALA A 11 13.386 2.408 2.597 1.00 1.00 H new ATOM 0 HA ALA A 11 14.201 5.131 3.084 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.450 5.414 0.700 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.436 3.945 0.893 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.666 3.817 0.769 1.00 1.00 H new ATOM 147 N PRO A 12 10.914 4.659 2.971 1.00 1.00 N ATOM 148 CA PRO A 12 9.615 5.264 3.365 1.00 1.00 C ATOM 149 C PRO A 12 9.664 5.288 4.887 1.00 1.00 C ATOM 150 O PRO A 12 9.324 6.292 5.469 1.00 1.00 O ATOM 151 CB PRO A 12 8.557 4.336 2.775 1.00 1.00 C ATOM 152 CG PRO A 12 9.240 2.976 2.906 1.00 1.00 C ATOM 153 CD PRO A 12 10.703 3.275 2.490 1.00 1.00 C ATOM 0 HA PRO A 12 9.400 6.273 3.014 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.619 4.379 3.328 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.327 4.582 1.738 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.181 2.592 3.924 1.00 1.00 H new ATOM 0 HG3 PRO A 12 8.781 2.230 2.257 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.403 2.578 2.950 1.00 1.00 H new ATOM 0 HD3 PRO A 12 10.839 3.198 1.411 1.00 1.00 H new ATOM 161 N CYS A 13 10.069 4.182 5.477 1.00 1.00 N ATOM 162 CA CYS A 13 10.172 4.105 6.995 1.00 1.00 C ATOM 163 C CYS A 13 10.768 5.405 7.558 1.00 1.00 C ATOM 164 O CYS A 13 10.235 6.076 8.424 1.00 1.00 O ATOM 165 CB CYS A 13 11.087 2.952 7.371 1.00 1.00 C ATOM 166 SG CYS A 13 11.988 2.933 8.942 1.00 1.00 S ATOM 0 H CYS A 13 10.334 3.329 4.985 1.00 1.00 H new ATOM 0 HA CYS A 13 9.175 3.956 7.409 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.483 2.045 7.341 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.830 2.866 6.578 1.00 1.00 H new ATOM 171 N ARG A 14 11.910 5.654 6.981 1.00 1.00 N ATOM 172 CA ARG A 14 12.740 6.851 7.301 1.00 1.00 C ATOM 173 C ARG A 14 11.961 8.133 6.992 1.00 1.00 C ATOM 174 O ARG A 14 11.719 8.934 7.874 1.00 1.00 O ATOM 175 CB ARG A 14 14.013 6.767 6.478 1.00 1.00 C ATOM 176 CG ARG A 14 14.923 7.915 6.710 1.00 1.00 C ATOM 177 CD ARG A 14 16.212 7.755 5.889 1.00 1.00 C ATOM 178 NE ARG A 14 17.067 8.953 6.138 1.00 1.00 N ATOM 179 CZ ARG A 14 17.389 9.742 5.148 1.00 1.00 C ATOM 180 NH1 ARG A 14 16.507 10.597 4.710 1.00 1.00 N ATOM 181 NH2 ARG A 14 18.583 9.648 4.631 1.00 1.00 N ATOM 0 H ARG A 14 12.320 5.049 6.269 1.00 1.00 H new ATOM 0 HA ARG A 14 12.991 6.874 8.361 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.535 5.841 6.718 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.754 6.722 5.420 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.423 8.844 6.436 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.166 7.985 7.770 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.738 6.845 6.178 1.00 1.00 H new ATOM 0 HD3 ARG A 14 15.980 7.666 4.828 1.00 1.00 H new ATOM 0 HE ARG A 14 17.400 9.155 7.081 1.00 1.00 H new ATOM 0 HH11 ARG A 14 15.583 10.642 5.140 1.00 1.00 H new ATOM 0 HH12 ARG A 14 16.741 11.221 3.938 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.247 8.967 5.000 1.00 1.00 H new ATOM 0 HH22 ARG A 14 18.853 10.255 3.857 1.00 1.00 H new ATOM 195 N LYS A 15 11.601 8.267 5.739 1.00 1.00 N ATOM 196 CA LYS A 15 10.831 9.458 5.248 1.00 1.00 C ATOM 197 C LYS A 15 9.650 9.806 6.176 1.00 1.00 C ATOM 198 O LYS A 15 9.358 10.958 6.425 1.00 1.00 O ATOM 199 CB LYS A 15 10.324 9.143 3.820 1.00 1.00 C ATOM 200 CG LYS A 15 9.549 10.339 3.194 1.00 1.00 C ATOM 201 CD LYS A 15 10.419 11.626 3.095 1.00 1.00 C ATOM 202 CE LYS A 15 11.683 11.393 2.237 1.00 1.00 C ATOM 203 NZ LYS A 15 11.309 10.960 0.860 1.00 1.00 N ATOM 0 H LYS A 15 11.814 7.582 5.014 1.00 1.00 H new ATOM 0 HA LYS A 15 11.486 10.329 5.241 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.171 8.888 3.183 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.675 8.268 3.852 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.201 10.062 2.199 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.663 10.548 3.794 1.00 1.00 H new ATOM 0 HD2 LYS A 15 9.828 12.433 2.662 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.711 11.946 4.095 1.00 1.00 H new ATOM 0 HE2 LYS A 15 12.271 12.310 2.189 1.00 1.00 H new ATOM 0 HE3 LYS A 15 12.312 10.635 2.704 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 12.152 10.972 0.251 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 10.919 9.996 0.893 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 10.594 11.610 0.474 1.00 1.00 H new ATOM 217 N GLN A 16 9.024 8.760 6.642 1.00 1.00 N ATOM 218 CA GLN A 16 7.851 8.857 7.551 1.00 1.00 C ATOM 219 C GLN A 16 8.253 9.348 8.936 1.00 1.00 C ATOM 220 O GLN A 16 7.918 10.440 9.351 1.00 1.00 O ATOM 221 CB GLN A 16 7.196 7.458 7.679 1.00 1.00 C ATOM 222 CG GLN A 16 5.937 7.496 8.569 1.00 1.00 C ATOM 223 CD GLN A 16 5.407 6.063 8.741 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.132 5.155 9.099 1.00 1.00 O ATOM 225 NE2 GLN A 16 4.150 5.814 8.499 1.00 1.00 N ATOM 0 H GLN A 16 9.292 7.802 6.418 1.00 1.00 H new ATOM 0 HA GLN A 16 7.149 9.576 7.127 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.930 7.089 6.688 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.917 6.756 8.098 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.175 7.929 9.540 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.174 8.129 8.116 1.00 1.00 H new ATOM 0 HE21 GLN A 16 3.530 6.566 8.198 1.00 1.00 H new ATOM 0 HE22 GLN A 16 3.787 4.867 8.611 1.00 1.00 H new ATOM 234 N THR A 17 8.974 8.475 9.589 1.00 1.00 N ATOM 235 CA THR A 17 9.469 8.715 10.957 1.00 1.00 C ATOM 236 C THR A 17 10.918 8.281 11.210 1.00 1.00 C ATOM 237 O THR A 17 11.697 9.042 11.752 1.00 1.00 O ATOM 238 CB THR A 17 8.450 7.988 11.881 1.00 1.00 C ATOM 239 OG1 THR A 17 9.017 7.938 13.184 1.00 1.00 O ATOM 240 CG2 THR A 17 8.221 6.515 11.441 1.00 1.00 C ATOM 0 H THR A 17 9.246 7.570 9.204 1.00 1.00 H new ATOM 0 HA THR A 17 9.523 9.786 11.155 1.00 1.00 H new ATOM 0 HB THR A 17 7.503 8.527 11.840 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.397 7.486 13.793 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.503 6.042 12.111 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.833 6.496 10.422 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.166 5.973 11.480 1.00 1.00 H new ATOM 248 N GLY A 18 11.232 7.075 10.810 1.00 1.00 N ATOM 249 CA GLY A 18 12.612 6.534 11.016 1.00 1.00 C ATOM 250 C GLY A 18 12.462 5.389 12.009 1.00 1.00 C ATOM 251 O GLY A 18 12.902 5.470 13.140 1.00 1.00 O ATOM 0 H GLY A 18 10.587 6.436 10.346 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.040 6.184 10.076 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.280 7.303 11.403 1.00 1.00 H new ATOM 255 N CYS A 19 11.830 4.350 11.531 1.00 1.00 N ATOM 256 CA CYS A 19 11.585 3.134 12.363 1.00 1.00 C ATOM 257 C CYS A 19 12.927 2.402 12.614 1.00 1.00 C ATOM 258 O CYS A 19 13.793 2.451 11.761 1.00 1.00 O ATOM 259 CB CYS A 19 10.606 2.239 11.588 1.00 1.00 C ATOM 260 SG CYS A 19 11.235 1.447 10.084 1.00 1.00 S ATOM 0 H CYS A 19 11.466 4.292 10.580 1.00 1.00 H new ATOM 0 HA CYS A 19 11.161 3.394 13.333 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.255 1.457 12.262 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.738 2.840 11.317 1.00 1.00 H new ATOM 265 N PRO A 20 13.080 1.749 13.751 1.00 1.00 N ATOM 266 CA PRO A 20 14.303 0.952 14.071 1.00 1.00 C ATOM 267 C PRO A 20 14.564 -0.071 12.969 1.00 1.00 C ATOM 268 O PRO A 20 15.552 0.000 12.265 1.00 1.00 O ATOM 269 CB PRO A 20 13.995 0.346 15.458 1.00 1.00 C ATOM 270 CG PRO A 20 12.443 0.344 15.516 1.00 1.00 C ATOM 271 CD PRO A 20 12.089 1.685 14.862 1.00 1.00 C ATOM 0 HA PRO A 20 15.227 1.529 14.113 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.402 -0.661 15.556 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.426 0.943 16.262 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.017 -0.499 14.972 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.075 0.281 16.540 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.062 1.704 14.497 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.196 2.520 15.555 1.00 1.00 H new ATOM 279 N ASN A 21 13.647 -0.999 12.869 1.00 1.00 N ATOM 280 CA ASN A 21 13.714 -2.080 11.864 1.00 1.00 C ATOM 281 C ASN A 21 12.408 -2.027 11.075 1.00 1.00 C ATOM 282 O ASN A 21 11.382 -1.663 11.615 1.00 1.00 O ATOM 283 CB ASN A 21 13.848 -3.443 12.567 1.00 1.00 C ATOM 284 CG ASN A 21 13.861 -4.557 11.506 1.00 1.00 C ATOM 285 OD1 ASN A 21 14.763 -4.659 10.701 1.00 1.00 O ATOM 286 ND2 ASN A 21 12.875 -5.411 11.474 1.00 1.00 N ATOM 0 H ASN A 21 12.825 -1.045 13.472 1.00 1.00 H new ATOM 0 HA ASN A 21 14.575 -1.954 11.208 1.00 1.00 H new ATOM 0 HB2 ASN A 21 14.765 -3.474 13.156 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.019 -3.592 13.259 1.00 1.00 H new ATOM 0 HD21 ASN A 21 12.868 -6.155 10.777 1.00 1.00 H new ATOM 0 HD22 ASN A 21 12.112 -5.334 12.146 1.00 1.00 H new ATOM 293 N ALA A 22 12.479 -2.391 9.824 1.00 1.00 N ATOM 294 CA ALA A 22 11.262 -2.379 8.959 1.00 1.00 C ATOM 295 C ALA A 22 11.087 -3.770 8.351 1.00 1.00 C ATOM 296 O ALA A 22 12.025 -4.541 8.298 1.00 1.00 O ATOM 297 CB ALA A 22 11.448 -1.342 7.846 1.00 1.00 C ATOM 0 H ALA A 22 13.333 -2.699 9.359 1.00 1.00 H new ATOM 0 HA ALA A 22 10.380 -2.120 9.544 1.00 1.00 H new ATOM 0 HB1 ALA A 22 10.563 -1.328 7.210 1.00 1.00 H new ATOM 0 HB2 ALA A 22 11.593 -0.356 8.288 1.00 1.00 H new ATOM 0 HB3 ALA A 22 12.321 -1.603 7.247 1.00 1.00 H new ATOM 303 N LYS A 23 9.883 -4.041 7.919 1.00 1.00 N ATOM 304 CA LYS A 23 9.569 -5.365 7.291 1.00 1.00 C ATOM 305 C LYS A 23 8.870 -5.007 5.977 1.00 1.00 C ATOM 306 O LYS A 23 8.326 -3.927 5.865 1.00 1.00 O ATOM 307 CB LYS A 23 8.641 -6.162 8.242 1.00 1.00 C ATOM 308 CG LYS A 23 8.383 -7.612 7.745 1.00 1.00 C ATOM 309 CD LYS A 23 9.406 -8.661 8.280 1.00 1.00 C ATOM 310 CE LYS A 23 10.869 -8.411 7.849 1.00 1.00 C ATOM 311 NZ LYS A 23 11.498 -7.328 8.660 1.00 1.00 N ATOM 0 H LYS A 23 9.094 -3.397 7.974 1.00 1.00 H new ATOM 0 HA LYS A 23 10.444 -5.989 7.111 1.00 1.00 H new ATOM 0 HB2 LYS A 23 9.087 -6.196 9.236 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.689 -5.639 8.338 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.379 -7.914 8.044 1.00 1.00 H new ATOM 0 HG3 LYS A 23 8.407 -7.621 6.655 1.00 1.00 H new ATOM 0 HD2 LYS A 23 9.359 -8.672 9.369 1.00 1.00 H new ATOM 0 HD3 LYS A 23 9.104 -9.651 7.937 1.00 1.00 H new ATOM 0 HE2 LYS A 23 11.444 -9.330 7.958 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.898 -8.141 6.793 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.766 -6.539 8.037 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 10.821 -6.991 9.374 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 12.346 -7.698 9.135 1.00 1.00 H new ATOM 325 N CYS A 24 8.893 -5.898 5.020 1.00 1.00 N ATOM 326 CA CYS A 24 8.228 -5.599 3.712 1.00 1.00 C ATOM 327 C CYS A 24 7.286 -6.660 3.137 1.00 1.00 C ATOM 328 O CYS A 24 7.422 -7.838 3.408 1.00 1.00 O ATOM 329 CB CYS A 24 9.318 -5.320 2.689 1.00 1.00 C ATOM 330 SG CYS A 24 8.744 -5.333 0.979 1.00 1.00 S ATOM 0 H CYS A 24 9.339 -6.813 5.084 1.00 1.00 H new ATOM 0 HA CYS A 24 7.576 -4.751 3.921 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.763 -4.349 2.904 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.106 -6.064 2.802 1.00 1.00 H new ATOM 335 N ILE A 25 6.356 -6.165 2.348 1.00 1.00 N ATOM 336 CA ILE A 25 5.338 -7.001 1.665 1.00 1.00 C ATOM 337 C ILE A 25 5.359 -6.591 0.168 1.00 1.00 C ATOM 338 O ILE A 25 5.589 -5.438 -0.155 1.00 1.00 O ATOM 339 CB ILE A 25 3.915 -6.734 2.247 1.00 1.00 C ATOM 340 CG1 ILE A 25 3.896 -6.665 3.809 1.00 1.00 C ATOM 341 CG2 ILE A 25 2.953 -7.833 1.744 1.00 1.00 C ATOM 342 CD1 ILE A 25 4.270 -7.997 4.491 1.00 1.00 C ATOM 0 H ILE A 25 6.267 -5.169 2.148 1.00 1.00 H new ATOM 0 HA ILE A 25 5.563 -8.058 1.804 1.00 1.00 H new ATOM 0 HB ILE A 25 3.591 -5.754 1.896 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.589 -5.891 4.139 1.00 1.00 H new ATOM 0 HG13 ILE A 25 2.902 -6.364 4.139 1.00 1.00 H new ATOM 0 HG21 ILE A 25 1.955 -7.655 2.146 1.00 1.00 H new ATOM 0 HG22 ILE A 25 2.915 -7.812 0.655 1.00 1.00 H new ATOM 0 HG23 ILE A 25 3.309 -8.808 2.076 1.00 1.00 H new ATOM 0 HD11 ILE A 25 4.236 -7.874 5.573 1.00 1.00 H new ATOM 0 HD12 ILE A 25 3.563 -8.770 4.191 1.00 1.00 H new ATOM 0 HD13 ILE A 25 5.276 -8.289 4.191 1.00 1.00 H new ATOM 354 N ASN A 26 5.089 -7.544 -0.678 1.00 1.00 N ATOM 355 CA ASN A 26 5.084 -7.255 -2.150 1.00 1.00 C ATOM 356 C ASN A 26 3.819 -6.473 -2.573 1.00 1.00 C ATOM 357 O ASN A 26 3.497 -6.362 -3.739 1.00 1.00 O ATOM 358 CB ASN A 26 5.172 -8.603 -2.906 1.00 1.00 C ATOM 359 CG ASN A 26 4.013 -9.532 -2.513 1.00 1.00 C ATOM 360 OD1 ASN A 26 3.917 -10.000 -1.395 1.00 1.00 O ATOM 361 ND2 ASN A 26 3.109 -9.823 -3.404 1.00 1.00 N ATOM 0 H ASN A 26 4.872 -8.507 -0.422 1.00 1.00 H new ATOM 0 HA ASN A 26 5.939 -6.626 -2.397 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.150 -8.423 -3.981 1.00 1.00 H new ATOM 0 HB3 ASN A 26 6.123 -9.088 -2.683 1.00 1.00 H new ATOM 0 HD21 ASN A 26 2.332 -10.437 -3.160 1.00 1.00 H new ATOM 0 HD22 ASN A 26 3.178 -9.437 -4.346 1.00 1.00 H new ATOM 368 N LYS A 27 3.155 -5.961 -1.570 1.00 1.00 N ATOM 369 CA LYS A 27 1.918 -5.162 -1.700 1.00 1.00 C ATOM 370 C LYS A 27 2.108 -3.813 -0.989 1.00 1.00 C ATOM 371 O LYS A 27 1.590 -2.805 -1.432 1.00 1.00 O ATOM 372 CB LYS A 27 0.725 -5.878 -1.054 1.00 1.00 C ATOM 373 CG LYS A 27 0.244 -7.077 -1.920 1.00 1.00 C ATOM 374 CD LYS A 27 1.019 -8.374 -1.595 1.00 1.00 C ATOM 375 CE LYS A 27 0.527 -8.981 -0.264 1.00 1.00 C ATOM 376 NZ LYS A 27 -0.877 -9.423 -0.393 1.00 1.00 N ATOM 0 H LYS A 27 3.452 -6.080 -0.601 1.00 1.00 H new ATOM 0 HA LYS A 27 1.718 -5.021 -2.762 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.006 -6.233 -0.062 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.095 -5.173 -0.920 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.821 -7.240 -1.754 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.369 -6.835 -2.975 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.886 -9.095 -2.401 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.086 -8.160 -1.531 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.158 -9.825 0.014 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.612 -8.243 0.534 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -1.069 -10.175 0.299 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.512 -8.619 -0.215 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -1.040 -9.786 -1.354 1.00 1.00 H new ATOM 390 N SER A 28 2.847 -3.844 0.080 1.00 1.00 N ATOM 391 CA SER A 28 3.113 -2.609 0.877 1.00 1.00 C ATOM 392 C SER A 28 4.305 -2.810 1.809 1.00 1.00 C ATOM 393 O SER A 28 4.834 -3.894 1.929 1.00 1.00 O ATOM 394 CB SER A 28 1.850 -2.267 1.701 1.00 1.00 C ATOM 395 OG SER A 28 1.607 -3.413 2.510 1.00 1.00 O ATOM 0 H SER A 28 3.288 -4.688 0.446 1.00 1.00 H new ATOM 0 HA SER A 28 3.351 -1.789 0.199 1.00 1.00 H new ATOM 0 HB2 SER A 28 2.009 -1.380 2.314 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.001 -2.058 1.050 1.00 1.00 H new ATOM 0 HG SER A 28 0.813 -3.260 3.064 1.00 1.00 H new ATOM 401 N CYS A 29 4.685 -1.738 2.446 1.00 1.00 N ATOM 402 CA CYS A 29 5.823 -1.757 3.399 1.00 1.00 C ATOM 403 C CYS A 29 5.292 -1.693 4.827 1.00 1.00 C ATOM 404 O CYS A 29 4.202 -1.213 5.067 1.00 1.00 O ATOM 405 CB CYS A 29 6.736 -0.567 3.100 1.00 1.00 C ATOM 406 SG CYS A 29 7.703 0.206 4.416 1.00 1.00 S ATOM 0 H CYS A 29 4.240 -0.826 2.341 1.00 1.00 H new ATOM 0 HA CYS A 29 6.396 -2.678 3.290 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.439 -0.887 2.331 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.114 0.212 2.659 1.00 1.00 H new ATOM 411 N LYS A 30 6.103 -2.191 5.723 1.00 1.00 N ATOM 412 CA LYS A 30 5.741 -2.215 7.171 1.00 1.00 C ATOM 413 C LYS A 30 6.793 -1.467 7.998 1.00 1.00 C ATOM 414 O LYS A 30 7.977 -1.749 7.922 1.00 1.00 O ATOM 415 CB LYS A 30 5.662 -3.675 7.648 1.00 1.00 C ATOM 416 CG LYS A 30 5.056 -3.740 9.078 1.00 1.00 C ATOM 417 CD LYS A 30 5.297 -5.118 9.743 1.00 1.00 C ATOM 418 CE LYS A 30 4.715 -6.264 8.895 1.00 1.00 C ATOM 419 NZ LYS A 30 4.956 -7.567 9.577 1.00 1.00 N ATOM 0 H LYS A 30 7.017 -2.589 5.508 1.00 1.00 H new ATOM 0 HA LYS A 30 4.776 -1.725 7.303 1.00 1.00 H new ATOM 0 HB2 LYS A 30 5.051 -4.258 6.959 1.00 1.00 H new ATOM 0 HB3 LYS A 30 6.657 -4.120 7.646 1.00 1.00 H new ATOM 0 HG2 LYS A 30 5.496 -2.957 9.695 1.00 1.00 H new ATOM 0 HG3 LYS A 30 3.985 -3.543 9.028 1.00 1.00 H new ATOM 0 HD2 LYS A 30 6.367 -5.274 9.882 1.00 1.00 H new ATOM 0 HD3 LYS A 30 4.842 -5.130 10.733 1.00 1.00 H new ATOM 0 HE2 LYS A 30 3.646 -6.113 8.747 1.00 1.00 H new ATOM 0 HE3 LYS A 30 5.176 -6.269 7.907 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 4.562 -8.338 9.001 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 5.979 -7.712 9.697 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 4.496 -7.561 10.510 1.00 1.00 H new ATOM 433 N CYS A 31 6.285 -0.540 8.765 1.00 1.00 N ATOM 434 CA CYS A 31 7.125 0.299 9.659 1.00 1.00 C ATOM 435 C CYS A 31 6.898 -0.117 11.108 1.00 1.00 C ATOM 436 O CYS A 31 5.913 -0.758 11.421 1.00 1.00 O ATOM 437 CB CYS A 31 6.714 1.776 9.500 1.00 1.00 C ATOM 438 SG CYS A 31 6.962 2.815 10.962 1.00 1.00 S ATOM 0 H CYS A 31 5.289 -0.326 8.807 1.00 1.00 H new ATOM 0 HA CYS A 31 8.175 0.170 9.396 1.00 1.00 H new ATOM 0 HB2 CYS A 31 7.277 2.205 8.671 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.660 1.814 9.223 1.00 1.00 H new ATOM 443 N TYR A 32 7.829 0.240 11.945 1.00 1.00 N ATOM 444 CA TYR A 32 7.778 -0.058 13.374 1.00 1.00 C ATOM 445 C TYR A 32 7.469 1.245 14.035 1.00 1.00 C ATOM 446 O TYR A 32 6.336 1.484 14.401 1.00 1.00 O ATOM 447 CB TYR A 32 9.146 -0.644 13.648 1.00 1.00 C ATOM 448 CG TYR A 32 9.051 -2.118 14.057 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.577 -3.045 13.146 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.426 -2.547 15.315 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.481 -4.378 13.482 1.00 1.00 C ATOM 452 CE2 TYR A 32 9.329 -3.882 15.650 1.00 1.00 C ATOM 453 CZ TYR A 32 8.856 -4.806 14.738 1.00 1.00 C ATOM 454 OH TYR A 32 8.761 -6.138 15.079 1.00 1.00 O ATOM 0 H TYR A 32 8.664 0.755 11.664 1.00 1.00 H new ATOM 0 HA TYR A 32 7.030 -0.763 13.737 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.768 -0.551 12.758 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.635 -0.076 14.439 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.279 -2.720 12.160 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.796 -1.836 16.038 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.111 -5.090 12.759 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.626 -4.208 16.636 1.00 1.00 H new ATOM 0 HH TYR A 32 9.068 -6.262 16.001 1.00 1.00 H new ATOM 464 N GLY A 33 8.495 2.033 14.160 1.00 1.00 N ATOM 465 CA GLY A 33 8.445 3.364 14.754 1.00 1.00 C ATOM 466 C GLY A 33 7.045 3.975 14.895 1.00 1.00 C ATOM 467 O GLY A 33 6.475 4.007 15.966 1.00 1.00 O ATOM 0 H GLY A 33 9.429 1.771 13.845 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.903 3.319 15.742 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.056 4.035 14.150 1.00 1.00 H new ATOM 471 N CYS A 34 6.588 4.428 13.749 1.00 1.00 N ATOM 472 CA CYS A 34 5.255 5.076 13.519 1.00 1.00 C ATOM 473 C CYS A 34 4.221 4.929 14.652 1.00 1.00 C ATOM 474 O CYS A 34 3.277 4.169 14.572 1.00 1.00 O ATOM 475 CB CYS A 34 4.755 4.486 12.179 1.00 1.00 C ATOM 476 SG CYS A 34 5.183 2.745 11.921 1.00 1.00 S ATOM 0 H CYS A 34 7.139 4.366 12.893 1.00 1.00 H new ATOM 0 HA CYS A 34 5.381 6.158 13.492 1.00 1.00 H new ATOM 0 HB2 CYS A 34 3.671 4.592 12.131 1.00 1.00 H new ATOM 0 HB3 CYS A 34 5.169 5.074 11.360 1.00 1.00 H new