USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 16 SER OG : rot 91:sc= -0.4 USER MOD Set 1.2: A 23 MET CE :methyl 176:sc= 0 (180deg=-0.0199) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 22:sc= 0.199 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0459 K(o=-0.046,f=-0.73) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0706 X(o=-0.071,f=-0.071) USER MOD Single : A 39 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 0.451 -4.319 -2.866 1.00 0.00 N ATOM 93 CA GLY A 12 1.002 -3.015 -3.192 1.00 0.00 C ATOM 94 C GLY A 12 0.033 -2.173 -3.995 1.00 0.00 C ATOM 95 O GLY A 12 0.427 -1.473 -4.928 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.261 -2.491 -2.272 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.925 -3.143 -3.757 1.00 0.00 H new ATOM 99 N ARG A 13 -1.245 -2.257 -3.637 1.00 0.00 N ATOM 100 CA ARG A 13 -2.287 -1.514 -4.334 1.00 0.00 C ATOM 101 C ARG A 13 -3.169 -0.743 -3.355 1.00 0.00 C ATOM 102 O ARG A 13 -2.899 -0.706 -2.159 1.00 0.00 O ATOM 103 CB ARG A 13 -3.148 -2.486 -5.153 1.00 0.00 C ATOM 104 CG ARG A 13 -4.504 -2.798 -4.522 1.00 0.00 C ATOM 105 CD ARG A 13 -4.767 -4.293 -4.459 1.00 0.00 C ATOM 106 NE ARG A 13 -6.116 -4.592 -3.983 1.00 0.00 N ATOM 107 CZ ARG A 13 -6.507 -4.435 -2.720 1.00 0.00 C ATOM 108 NH1 ARG A 13 -5.657 -3.985 -1.806 1.00 0.00 N ATOM 109 NH2 ARG A 13 -7.751 -4.729 -2.370 1.00 0.00 N ATOM 0 H ARG A 13 -1.583 -2.834 -2.867 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.808 -0.793 -4.996 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.309 -2.065 -6.145 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.598 -3.418 -5.287 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.542 -2.380 -3.516 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.293 -2.314 -5.098 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.627 -4.728 -5.449 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.037 -4.762 -3.799 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.797 -4.941 -4.657 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.698 -3.757 -2.069 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.962 -3.867 -0.840 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.409 -5.076 -3.068 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.051 -4.609 -1.402 1.00 0.00 H new ATOM 123 N ALA A 14 -4.258 -0.177 -3.875 1.00 0.00 N ATOM 124 CA ALA A 14 -5.215 0.542 -3.058 1.00 0.00 C ATOM 125 C ALA A 14 -6.632 0.316 -3.578 1.00 0.00 C ATOM 126 O ALA A 14 -6.852 -0.500 -4.473 1.00 0.00 O ATOM 127 CB ALA A 14 -4.892 2.025 -3.006 1.00 0.00 C ATOM 0 H ALA A 14 -4.494 -0.207 -4.867 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.150 0.154 -2.042 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.628 2.536 -2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.898 2.166 -2.581 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.917 2.438 -4.014 1.00 0.00 H new ATOM 133 N TYR A 15 -7.588 1.042 -3.013 1.00 0.00 N ATOM 134 CA TYR A 15 -8.982 0.925 -3.416 1.00 0.00 C ATOM 135 C TYR A 15 -9.725 2.215 -3.099 1.00 0.00 C ATOM 136 O TYR A 15 -9.731 2.671 -1.956 1.00 0.00 O ATOM 137 CB TYR A 15 -9.646 -0.256 -2.703 1.00 0.00 C ATOM 138 CG TYR A 15 -11.127 -0.381 -2.981 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.589 -0.780 -4.228 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.063 -0.098 -1.994 1.00 0.00 C ATOM 141 CE1 TYR A 15 -12.942 -0.893 -4.486 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.418 -0.209 -2.243 1.00 0.00 C ATOM 143 CZ TYR A 15 -13.853 -0.607 -3.490 1.00 0.00 C ATOM 144 OH TYR A 15 -15.200 -0.718 -3.742 1.00 0.00 O ATOM 0 H TYR A 15 -7.421 1.721 -2.271 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.022 0.748 -4.491 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.150 -1.178 -3.007 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.495 -0.152 -1.629 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -10.879 -1.006 -5.010 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.726 0.214 -1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.284 -1.204 -5.462 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.133 0.015 -1.465 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.704 -0.482 -2.936 1.00 0.00 H new ATOM 154 N SER A 16 -10.339 2.811 -4.115 1.00 0.00 N ATOM 155 CA SER A 16 -11.065 4.057 -3.924 1.00 0.00 C ATOM 156 C SER A 16 -12.561 3.801 -3.788 1.00 0.00 C ATOM 157 O SER A 16 -13.261 3.612 -4.782 1.00 0.00 O ATOM 158 CB SER A 16 -10.795 5.023 -5.082 1.00 0.00 C ATOM 159 OG SER A 16 -9.999 4.413 -6.084 1.00 0.00 O ATOM 0 H SER A 16 -10.348 2.454 -5.070 1.00 0.00 H new ATOM 0 HA SER A 16 -10.710 4.513 -3.000 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.741 5.350 -5.514 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.291 5.914 -4.706 1.00 0.00 H new ATOM 0 HG SER A 16 -10.580 3.985 -6.747 1.00 0.00 H new ATOM 165 N GLN A 17 -13.046 3.796 -2.550 1.00 0.00 N ATOM 166 CA GLN A 17 -14.461 3.559 -2.285 1.00 0.00 C ATOM 167 C GLN A 17 -15.332 4.571 -3.021 1.00 0.00 C ATOM 168 O GLN A 17 -16.498 4.305 -3.312 1.00 0.00 O ATOM 169 CB GLN A 17 -14.739 3.622 -0.782 1.00 0.00 C ATOM 170 CG GLN A 17 -14.118 2.477 0.000 1.00 0.00 C ATOM 171 CD GLN A 17 -14.196 2.687 1.500 1.00 0.00 C ATOM 172 OE1 GLN A 17 -15.282 2.726 2.077 1.00 0.00 O ATOM 173 NE2 GLN A 17 -13.039 2.823 2.139 1.00 0.00 N ATOM 0 H GLN A 17 -12.481 3.953 -1.716 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.710 2.563 -2.650 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.360 4.566 -0.390 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -15.817 3.619 -0.620 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -14.624 1.547 -0.260 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -13.074 2.365 -0.294 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -12.162 2.784 1.620 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -13.028 2.966 3.149 1.00 0.00 H new ATOM 182 N ASP A 18 -14.758 5.727 -3.324 1.00 0.00 N ATOM 183 CA ASP A 18 -15.480 6.776 -4.032 1.00 0.00 C ATOM 184 C ASP A 18 -15.877 6.298 -5.424 1.00 0.00 C ATOM 185 O ASP A 18 -17.057 6.287 -5.776 1.00 0.00 O ATOM 186 CB ASP A 18 -14.623 8.039 -4.133 1.00 0.00 C ATOM 187 CG ASP A 18 -15.018 9.088 -3.114 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.215 9.159 -2.768 1.00 0.00 O ATOM 189 OD2 ASP A 18 -14.129 9.839 -2.659 1.00 0.00 O ATOM 0 H ASP A 18 -13.793 5.963 -3.091 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.384 7.012 -3.471 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.575 7.776 -3.992 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.714 8.458 -5.135 1.00 0.00 H new ATOM 194 N LEU A 19 -14.883 5.897 -6.208 1.00 0.00 N ATOM 195 CA LEU A 19 -15.121 5.411 -7.557 1.00 0.00 C ATOM 196 C LEU A 19 -15.650 3.981 -7.535 1.00 0.00 C ATOM 197 O LEU A 19 -16.315 3.539 -8.472 1.00 0.00 O ATOM 198 CB LEU A 19 -13.834 5.477 -8.381 1.00 0.00 C ATOM 199 CG LEU A 19 -13.237 6.876 -8.539 1.00 0.00 C ATOM 200 CD1 LEU A 19 -11.784 6.792 -8.978 1.00 0.00 C ATOM 201 CD2 LEU A 19 -14.051 7.693 -9.533 1.00 0.00 C ATOM 0 H LEU A 19 -13.902 5.900 -5.929 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.873 6.051 -8.018 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.089 4.831 -7.916 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -14.034 5.070 -9.372 1.00 0.00 H new ATOM 0 HG LEU A 19 -13.273 7.376 -7.571 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.377 7.798 -9.085 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.209 6.246 -8.230 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.722 6.272 -9.934 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.612 8.686 -9.633 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -14.048 7.195 -10.503 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -15.077 7.784 -9.176 1.00 0.00 H new ATOM 213 N GLY A 20 -15.349 3.266 -6.458 1.00 0.00 N ATOM 214 CA GLY A 20 -15.800 1.893 -6.327 1.00 0.00 C ATOM 215 C GLY A 20 -15.024 0.941 -7.215 1.00 0.00 C ATOM 216 O GLY A 20 -15.614 0.172 -7.974 1.00 0.00 O ATOM 0 H GLY A 20 -14.800 3.613 -5.672 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.700 1.579 -5.288 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -16.859 1.836 -6.577 1.00 0.00 H new ATOM 220 N LYS A 21 -13.699 0.989 -7.121 1.00 0.00 N ATOM 221 CA LYS A 21 -12.846 0.121 -7.924 1.00 0.00 C ATOM 222 C LYS A 21 -11.442 0.042 -7.338 1.00 0.00 C ATOM 223 O LYS A 21 -10.971 0.986 -6.702 1.00 0.00 O ATOM 224 CB LYS A 21 -12.780 0.625 -9.367 1.00 0.00 C ATOM 225 CG LYS A 21 -12.581 2.128 -9.480 1.00 0.00 C ATOM 226 CD LYS A 21 -11.920 2.506 -10.797 1.00 0.00 C ATOM 227 CE LYS A 21 -12.628 3.677 -11.461 1.00 0.00 C ATOM 228 NZ LYS A 21 -11.878 4.181 -12.644 1.00 0.00 N ATOM 0 H LYS A 21 -13.194 1.619 -6.498 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.281 -0.878 -7.915 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.963 0.119 -9.882 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.701 0.349 -9.881 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.545 2.631 -9.398 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.967 2.478 -8.650 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.876 2.764 -10.620 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.927 1.647 -11.468 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.627 3.370 -11.769 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.751 4.484 -10.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.394 4.979 -13.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.933 4.498 -12.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.783 3.419 -13.345 1.00 0.00 H new ATOM 242 N CYS A 22 -10.776 -1.088 -7.553 1.00 0.00 N ATOM 243 CA CYS A 22 -9.424 -1.281 -7.043 1.00 0.00 C ATOM 244 C CYS A 22 -8.385 -0.931 -8.103 1.00 0.00 C ATOM 245 O CYS A 22 -8.533 -1.278 -9.276 1.00 0.00 O ATOM 246 CB CYS A 22 -9.226 -2.725 -6.568 1.00 0.00 C ATOM 247 SG CYS A 22 -9.183 -3.964 -7.906 1.00 0.00 S ATOM 0 H CYS A 22 -11.149 -1.881 -8.075 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.289 -0.611 -6.194 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -8.294 -2.784 -6.005 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -10.031 -2.981 -5.879 1.00 0.00 H new ATOM 0 HG CYS A 22 -8.879 -3.381 -9.028 1.00 0.00 H new ATOM 252 N MET A 23 -7.330 -0.249 -7.677 1.00 0.00 N ATOM 253 CA MET A 23 -6.253 0.145 -8.574 1.00 0.00 C ATOM 254 C MET A 23 -4.911 -0.024 -7.870 1.00 0.00 C ATOM 255 O MET A 23 -4.834 -0.687 -6.836 1.00 0.00 O ATOM 256 CB MET A 23 -6.441 1.592 -9.055 1.00 0.00 C ATOM 257 CG MET A 23 -7.232 2.466 -8.100 1.00 0.00 C ATOM 258 SD MET A 23 -8.903 2.809 -8.686 1.00 0.00 S ATOM 259 CE MET A 23 -8.770 4.550 -9.084 1.00 0.00 C ATOM 0 H MET A 23 -7.197 0.044 -6.709 1.00 0.00 H new ATOM 0 HA MET A 23 -6.274 -0.499 -9.453 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.460 2.041 -9.213 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.946 1.579 -10.021 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.286 1.977 -7.128 1.00 0.00 H new ATOM 0 HG3 MET A 23 -6.703 3.408 -7.954 1.00 0.00 H new ATOM 0 HE1 MET A 23 -9.704 4.894 -9.527 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.569 5.117 -8.175 1.00 0.00 H new ATOM 0 HE3 MET A 23 -7.956 4.700 -9.793 1.00 0.00 H new ATOM 269 N GLU A 24 -3.856 0.560 -8.424 1.00 0.00 N ATOM 270 CA GLU A 24 -2.531 0.440 -7.824 1.00 0.00 C ATOM 271 C GLU A 24 -2.057 1.759 -7.239 1.00 0.00 C ATOM 272 O GLU A 24 -2.012 2.775 -7.927 1.00 0.00 O ATOM 273 CB GLU A 24 -1.514 -0.063 -8.853 1.00 0.00 C ATOM 274 CG GLU A 24 -0.622 1.014 -9.435 1.00 0.00 C ATOM 275 CD GLU A 24 0.197 0.522 -10.612 1.00 0.00 C ATOM 276 OE1 GLU A 24 1.221 -0.154 -10.382 1.00 0.00 O ATOM 277 OE2 GLU A 24 -0.185 0.814 -11.765 1.00 0.00 O ATOM 0 H GLU A 24 -3.889 1.116 -9.279 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.610 -0.284 -7.013 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.887 -0.822 -8.384 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.051 -0.551 -9.667 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.236 1.857 -9.752 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.049 1.383 -8.659 1.00 0.00 H new ATOM 284 N CYS A 25 -1.669 1.731 -5.975 1.00 0.00 N ATOM 285 CA CYS A 25 -1.159 2.926 -5.325 1.00 0.00 C ATOM 286 C CYS A 25 0.051 3.434 -6.085 1.00 0.00 C ATOM 287 O CYS A 25 0.339 4.630 -6.095 1.00 0.00 O ATOM 288 CB CYS A 25 -0.802 2.657 -3.860 1.00 0.00 C ATOM 289 SG CYS A 25 0.064 1.075 -3.574 1.00 0.00 S ATOM 0 H CYS A 25 -1.697 0.901 -5.383 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.939 3.687 -5.334 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.176 3.471 -3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.717 2.669 -3.267 1.00 0.00 H new ATOM 294 N SER A 26 0.735 2.517 -6.761 1.00 0.00 N ATOM 295 CA SER A 26 1.884 2.879 -7.564 1.00 0.00 C ATOM 296 C SER A 26 1.458 3.887 -8.624 1.00 0.00 C ATOM 297 O SER A 26 2.273 4.670 -9.114 1.00 0.00 O ATOM 298 CB SER A 26 2.492 1.640 -8.226 1.00 0.00 C ATOM 299 OG SER A 26 3.905 1.732 -8.280 1.00 0.00 O ATOM 0 H SER A 26 0.510 1.522 -6.765 1.00 0.00 H new ATOM 0 HA SER A 26 2.642 3.325 -6.921 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.204 0.748 -7.670 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.093 1.530 -9.234 1.00 0.00 H new ATOM 0 HG SER A 26 4.269 0.928 -8.706 1.00 0.00 H new ATOM 305 N VAL A 27 0.164 3.875 -8.966 1.00 0.00 N ATOM 306 CA VAL A 27 -0.357 4.808 -9.960 1.00 0.00 C ATOM 307 C VAL A 27 -0.297 6.244 -9.439 1.00 0.00 C ATOM 308 O VAL A 27 -0.257 7.196 -10.218 1.00 0.00 O ATOM 309 CB VAL A 27 -1.809 4.463 -10.380 1.00 0.00 C ATOM 310 CG1 VAL A 27 -2.566 5.701 -10.846 1.00 0.00 C ATOM 311 CG2 VAL A 27 -1.808 3.402 -11.470 1.00 0.00 C ATOM 0 H VAL A 27 -0.529 3.238 -8.573 1.00 0.00 H new ATOM 0 HA VAL A 27 0.277 4.717 -10.842 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.323 4.069 -9.503 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.580 5.421 -11.132 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.606 6.429 -10.036 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.055 6.139 -11.703 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.835 3.171 -11.754 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.266 3.774 -12.340 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.322 2.500 -11.099 1.00 0.00 H new ATOM 321 N CYS A 28 -0.290 6.392 -8.118 1.00 0.00 N ATOM 322 CA CYS A 28 -0.234 7.711 -7.497 1.00 0.00 C ATOM 323 C CYS A 28 1.038 8.447 -7.904 1.00 0.00 C ATOM 324 O CYS A 28 2.005 7.832 -8.354 1.00 0.00 O ATOM 325 CB CYS A 28 -0.300 7.590 -5.971 1.00 0.00 C ATOM 326 SG CYS A 28 -1.973 7.267 -5.321 1.00 0.00 S ATOM 0 H CYS A 28 -0.322 5.616 -7.457 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.095 8.283 -7.844 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.363 6.786 -5.652 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.079 8.511 -5.528 1.00 0.00 H new ATOM 331 N LYS A 29 1.032 9.767 -7.745 1.00 0.00 N ATOM 332 CA LYS A 29 2.189 10.583 -8.098 1.00 0.00 C ATOM 333 C LYS A 29 1.975 12.039 -7.699 1.00 0.00 C ATOM 334 O LYS A 29 1.042 12.691 -8.167 1.00 0.00 O ATOM 335 CB LYS A 29 2.464 10.489 -9.601 1.00 0.00 C ATOM 336 CG LYS A 29 3.944 10.461 -9.948 1.00 0.00 C ATOM 337 CD LYS A 29 4.347 9.138 -10.583 1.00 0.00 C ATOM 338 CE LYS A 29 5.341 9.341 -11.716 1.00 0.00 C ATOM 339 NZ LYS A 29 6.690 8.815 -11.371 1.00 0.00 N ATOM 0 H LYS A 29 0.241 10.294 -7.375 1.00 0.00 H new ATOM 0 HA LYS A 29 3.051 10.201 -7.551 1.00 0.00 H new ATOM 0 HB2 LYS A 29 1.990 9.589 -9.993 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.998 11.338 -10.101 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.173 11.278 -10.632 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.533 10.626 -9.046 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.786 8.489 -9.825 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.460 8.631 -10.963 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.975 8.842 -12.614 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.414 10.403 -11.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.338 8.972 -12.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.050 9.309 -10.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.625 7.796 -11.173 1.00 0.00 H new ATOM 353 N ASN A 30 2.849 12.544 -6.832 1.00 0.00 N ATOM 354 CA ASN A 30 2.760 13.924 -6.369 1.00 0.00 C ATOM 355 C ASN A 30 1.407 14.200 -5.722 1.00 0.00 C ATOM 356 O ASN A 30 0.577 13.300 -5.588 1.00 0.00 O ATOM 357 CB ASN A 30 2.987 14.890 -7.535 1.00 0.00 C ATOM 358 CG ASN A 30 4.448 15.262 -7.699 1.00 0.00 C ATOM 359 OD1 ASN A 30 5.337 14.556 -7.225 1.00 0.00 O ATOM 360 ND2 ASN A 30 4.703 16.378 -8.373 1.00 0.00 N ATOM 0 H ASN A 30 3.627 12.017 -6.436 1.00 0.00 H new ATOM 0 HA ASN A 30 3.536 14.078 -5.619 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.625 14.435 -8.457 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.400 15.794 -7.374 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.667 16.679 -8.514 1.00 0.00 H new ATOM 0 HD22 ASN A 30 3.935 16.933 -8.749 1.00 0.00 H new ATOM 367 N SER A 31 1.191 15.449 -5.321 1.00 0.00 N ATOM 368 CA SER A 31 -0.061 15.843 -4.687 1.00 0.00 C ATOM 369 C SER A 31 -1.235 15.670 -5.645 1.00 0.00 C ATOM 370 O SER A 31 -1.430 16.475 -6.555 1.00 0.00 O ATOM 371 CB SER A 31 0.018 17.296 -4.215 1.00 0.00 C ATOM 372 OG SER A 31 0.465 17.375 -2.873 1.00 0.00 O ATOM 0 H SER A 31 1.867 16.205 -5.424 1.00 0.00 H new ATOM 0 HA SER A 31 -0.222 15.196 -3.825 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.696 17.854 -4.860 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.963 17.763 -4.303 1.00 0.00 H new ATOM 0 HG SER A 31 0.508 18.314 -2.597 1.00 0.00 H new ATOM 378 N GLU A 32 -2.012 14.614 -5.433 1.00 0.00 N ATOM 379 CA GLU A 32 -3.167 14.333 -6.277 1.00 0.00 C ATOM 380 C GLU A 32 -4.412 14.088 -5.431 1.00 0.00 C ATOM 381 O GLU A 32 -4.335 13.505 -4.349 1.00 0.00 O ATOM 382 CB GLU A 32 -2.891 13.117 -7.163 1.00 0.00 C ATOM 383 CG GLU A 32 -4.036 12.771 -8.101 1.00 0.00 C ATOM 384 CD GLU A 32 -3.943 13.498 -9.428 1.00 0.00 C ATOM 385 OE1 GLU A 32 -3.904 14.746 -9.419 1.00 0.00 O ATOM 386 OE2 GLU A 32 -3.909 12.819 -10.476 1.00 0.00 O ATOM 0 H GLU A 32 -1.863 13.938 -4.684 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.345 15.203 -6.909 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.994 13.305 -7.753 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.681 12.256 -6.528 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.042 11.696 -8.280 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.982 13.020 -7.620 1.00 0.00 H new ATOM 393 N LYS A 33 -5.558 14.539 -5.930 1.00 0.00 N ATOM 394 CA LYS A 33 -6.820 14.369 -5.219 1.00 0.00 C ATOM 395 C LYS A 33 -7.297 12.921 -5.296 1.00 0.00 C ATOM 396 O LYS A 33 -8.336 12.627 -5.888 1.00 0.00 O ATOM 397 CB LYS A 33 -7.885 15.303 -5.798 1.00 0.00 C ATOM 398 CG LYS A 33 -7.708 16.756 -5.387 1.00 0.00 C ATOM 399 CD LYS A 33 -8.409 17.698 -6.351 1.00 0.00 C ATOM 400 CE LYS A 33 -7.684 17.772 -7.685 1.00 0.00 C ATOM 401 NZ LYS A 33 -8.630 17.947 -8.822 1.00 0.00 N ATOM 0 H LYS A 33 -5.639 15.025 -6.823 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.656 14.622 -4.172 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.862 15.236 -6.886 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.869 14.961 -5.478 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.104 16.902 -4.382 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.646 16.997 -5.349 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.433 17.361 -6.511 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.466 18.694 -5.911 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.978 18.602 -7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.103 16.862 -7.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.097 17.993 -9.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.288 17.142 -8.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.167 18.828 -8.694 1.00 0.00 H new ATOM 415 N SER A 34 -6.527 12.019 -4.695 1.00 0.00 N ATOM 416 CA SER A 34 -6.868 10.599 -4.695 1.00 0.00 C ATOM 417 C SER A 34 -7.161 10.110 -3.280 1.00 0.00 C ATOM 418 O SER A 34 -6.330 10.245 -2.382 1.00 0.00 O ATOM 419 CB SER A 34 -5.728 9.782 -5.305 1.00 0.00 C ATOM 420 OG SER A 34 -5.975 9.504 -6.673 1.00 0.00 O ATOM 0 H SER A 34 -5.663 12.245 -4.202 1.00 0.00 H new ATOM 0 HA SER A 34 -7.766 10.465 -5.298 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.791 10.329 -5.205 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.612 8.848 -4.756 1.00 0.00 H new ATOM 0 HG SER A 34 -5.231 8.982 -7.040 1.00 0.00 H new ATOM 426 N ASP A 35 -8.346 9.539 -3.090 1.00 0.00 N ATOM 427 CA ASP A 35 -8.747 9.028 -1.783 1.00 0.00 C ATOM 428 C ASP A 35 -8.603 7.509 -1.717 1.00 0.00 C ATOM 429 O ASP A 35 -9.165 6.863 -0.832 1.00 0.00 O ATOM 430 CB ASP A 35 -10.191 9.430 -1.478 1.00 0.00 C ATOM 431 CG ASP A 35 -10.342 10.030 -0.093 1.00 0.00 C ATOM 432 OD1 ASP A 35 -9.420 10.748 0.346 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.383 9.782 0.551 1.00 0.00 O ATOM 0 H ASP A 35 -9.045 9.418 -3.823 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.087 9.466 -1.034 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.530 10.150 -2.222 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.835 8.555 -1.565 1.00 0.00 H new ATOM 438 N PHE A 36 -7.858 6.941 -2.661 1.00 0.00 N ATOM 439 CA PHE A 36 -7.652 5.498 -2.710 1.00 0.00 C ATOM 440 C PHE A 36 -6.261 5.120 -2.263 1.00 0.00 C ATOM 441 O PHE A 36 -6.060 4.055 -1.683 1.00 0.00 O ATOM 442 CB PHE A 36 -7.950 4.978 -4.121 1.00 0.00 C ATOM 443 CG PHE A 36 -6.734 4.607 -4.912 1.00 0.00 C ATOM 444 CD1 PHE A 36 -5.850 5.579 -5.345 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.477 3.285 -5.214 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.727 5.236 -6.069 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.355 2.932 -5.936 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.479 3.910 -6.365 1.00 0.00 C ATOM 0 H PHE A 36 -7.387 7.459 -3.403 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.344 5.026 -2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.599 4.106 -4.044 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.505 5.741 -4.667 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.041 6.617 -5.114 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.161 2.518 -4.882 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.044 6.002 -6.403 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.163 1.894 -6.165 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.601 3.638 -6.932 1.00 0.00 H new ATOM 458 N CYS A 37 -5.306 5.999 -2.485 1.00 0.00 N ATOM 459 CA CYS A 37 -3.948 5.727 -2.054 1.00 0.00 C ATOM 460 C CYS A 37 -3.893 5.547 -0.543 1.00 0.00 C ATOM 461 O CYS A 37 -2.830 5.300 0.025 1.00 0.00 O ATOM 462 CB CYS A 37 -3.008 6.849 -2.496 1.00 0.00 C ATOM 463 SG CYS A 37 -1.637 6.300 -3.567 1.00 0.00 S ATOM 0 H CYS A 37 -5.440 6.895 -2.954 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.619 4.800 -2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.587 7.605 -3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.592 7.329 -1.610 1.00 0.00 H new ATOM 468 N GLN A 38 -5.052 5.644 0.104 1.00 0.00 N ATOM 469 CA GLN A 38 -5.131 5.463 1.539 1.00 0.00 C ATOM 470 C GLN A 38 -5.319 3.996 1.877 1.00 0.00 C ATOM 471 O GLN A 38 -5.089 3.569 3.008 1.00 0.00 O ATOM 472 CB GLN A 38 -6.289 6.267 2.115 1.00 0.00 C ATOM 473 CG GLN A 38 -7.538 6.266 1.248 1.00 0.00 C ATOM 474 CD GLN A 38 -8.815 6.226 2.065 1.00 0.00 C ATOM 475 OE1 GLN A 38 -9.475 5.191 2.155 1.00 0.00 O ATOM 476 NE2 GLN A 38 -9.168 7.356 2.666 1.00 0.00 N ATOM 0 H GLN A 38 -5.944 5.847 -0.347 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.198 5.816 1.977 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.541 5.868 3.097 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.964 7.297 2.264 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.541 7.157 0.620 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.511 5.405 0.580 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.590 8.190 2.564 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.017 7.390 3.230 1.00 0.00 H new ATOM 485 N ASN A 39 -5.743 3.231 0.884 1.00 0.00 N ATOM 486 CA ASN A 39 -5.968 1.803 1.073 1.00 0.00 C ATOM 487 C ASN A 39 -4.650 1.044 1.047 1.00 0.00 C ATOM 488 O ASN A 39 -4.446 0.093 1.800 1.00 0.00 O ATOM 489 CB ASN A 39 -6.918 1.261 0.007 1.00 0.00 C ATOM 490 CG ASN A 39 -7.846 0.191 0.550 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.874 0.494 1.156 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.486 -1.070 0.335 1.00 0.00 N ATOM 0 H ASN A 39 -5.938 3.571 -0.058 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.429 1.658 2.050 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.511 2.081 -0.398 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.337 0.850 -0.818 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.070 -1.833 0.677 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.625 -1.275 -0.172 1.00 0.00 H new ATOM 499 N CYS A 40 -3.761 1.486 0.175 1.00 0.00 N ATOM 500 CA CYS A 40 -2.446 0.879 0.028 1.00 0.00 C ATOM 501 C CYS A 40 -1.617 1.050 1.300 1.00 0.00 C ATOM 502 O CYS A 40 -1.185 2.157 1.621 1.00 0.00 O ATOM 503 CB CYS A 40 -1.723 1.515 -1.159 1.00 0.00 C ATOM 504 SG CYS A 40 -0.125 0.748 -1.577 1.00 0.00 S ATOM 0 H CYS A 40 -3.928 2.274 -0.451 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.573 -0.189 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.374 1.466 -2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.558 2.571 -0.943 1.00 0.00 H new ATOM 509 N PRO A 41 -1.382 -0.046 2.046 1.00 0.00 N ATOM 510 CA PRO A 41 -0.600 -0.002 3.288 1.00 0.00 C ATOM 511 C PRO A 41 0.835 0.455 3.050 1.00 0.00 C ATOM 512 O PRO A 41 1.309 0.478 1.915 1.00 0.00 O ATOM 513 CB PRO A 41 -0.621 -1.453 3.788 1.00 0.00 C ATOM 514 CG PRO A 41 -1.765 -2.093 3.079 1.00 0.00 C ATOM 515 CD PRO A 41 -1.856 -1.407 1.747 1.00 0.00 C ATOM 0 HA PRO A 41 -1.016 0.710 4.001 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.316 -1.961 3.562 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.754 -1.495 4.869 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.600 -3.164 2.957 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.690 -1.975 3.643 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.234 -1.896 0.997 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.876 -1.404 1.363 1.00 0.00 H new