USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 199 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 12 CYS SG : rot -20:sc= -0.702 USER MOD Set 1.2: A 14 GLN : amide:sc= -2.18! C(o=-11!,f=-25!) USER MOD Set 1.3: A 15 CYS SG : rot -92:sc= -1.19 USER MOD Set 1.4: A 28 HIS : no HE2:sc= -3.78! C(o=-11!,f=-13!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -3.64! C(o=-11!,f=-15!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -53:sc= 0.0758 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= -0.019 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -117:sc= 0.319 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -3.23 K(o=-3.2,f=-7.4!) USER MOD Single : A 32 LYS NZ :NH3+ 136:sc= -0.329 (180deg=-1.18!) USER MOD ----------------------------------------------------------------- ATOM 102 N TYR A 10 -5.880 -6.370 -2.830 1.00 0.00 N ATOM 103 CA TYR A 10 -4.602 -6.058 -3.458 1.00 0.00 C ATOM 104 C TYR A 10 -3.439 -6.478 -2.564 1.00 0.00 C ATOM 105 O TYR A 10 -3.593 -6.619 -1.351 1.00 0.00 O ATOM 106 CB TYR A 10 -4.511 -4.561 -3.761 1.00 0.00 C ATOM 107 CG TYR A 10 -5.211 -4.159 -5.040 1.00 0.00 C ATOM 108 CD1 TYR A 10 -4.681 -4.493 -6.280 1.00 0.00 C ATOM 109 CD2 TYR A 10 -6.404 -3.447 -5.007 1.00 0.00 C ATOM 110 CE1 TYR A 10 -5.317 -4.127 -7.450 1.00 0.00 C ATOM 111 CE2 TYR A 10 -7.048 -3.078 -6.173 1.00 0.00 C ATOM 112 CZ TYR A 10 -6.500 -3.420 -7.392 1.00 0.00 C ATOM 113 OH TYR A 10 -7.138 -3.055 -8.555 1.00 0.00 O ATOM 0 HA TYR A 10 -4.539 -6.616 -4.392 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.943 -4.004 -2.930 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.461 -4.275 -3.826 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.756 -5.048 -6.330 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.835 -3.177 -4.054 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.890 -4.393 -8.406 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.975 -2.525 -6.130 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.958 -2.564 -8.338 1.00 0.00 H new ATOM 123 N TYR A 11 -2.275 -6.676 -3.173 1.00 0.00 N ATOM 124 CA TYR A 11 -1.085 -7.081 -2.435 1.00 0.00 C ATOM 125 C TYR A 11 0.034 -6.057 -2.599 1.00 0.00 C ATOM 126 O TYR A 11 0.676 -5.985 -3.647 1.00 0.00 O ATOM 127 CB TYR A 11 -0.608 -8.455 -2.910 1.00 0.00 C ATOM 128 CG TYR A 11 -1.727 -9.350 -3.393 1.00 0.00 C ATOM 129 CD1 TYR A 11 -2.582 -9.974 -2.493 1.00 0.00 C ATOM 130 CD2 TYR A 11 -1.928 -9.572 -4.750 1.00 0.00 C ATOM 131 CE1 TYR A 11 -3.605 -10.793 -2.930 1.00 0.00 C ATOM 132 CE2 TYR A 11 -2.949 -10.389 -5.196 1.00 0.00 C ATOM 133 CZ TYR A 11 -3.784 -10.998 -4.283 1.00 0.00 C ATOM 134 OH TYR A 11 -4.803 -11.812 -4.722 1.00 0.00 O ATOM 0 H TYR A 11 -2.130 -6.562 -4.176 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.347 -7.139 -1.378 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.113 -8.321 -3.716 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.084 -8.951 -2.093 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.444 -9.816 -1.434 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.275 -9.098 -5.468 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.261 -11.270 -2.217 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.092 -10.550 -6.254 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.793 -11.850 -5.701 1.00 0.00 H new ATOM 144 N CYS A 12 0.262 -5.267 -1.555 1.00 0.00 N ATOM 145 CA CYS A 12 1.302 -4.246 -1.581 1.00 0.00 C ATOM 146 C CYS A 12 2.588 -4.795 -2.193 1.00 0.00 C ATOM 147 O CYS A 12 3.181 -5.740 -1.673 1.00 0.00 O ATOM 148 CB CYS A 12 1.577 -3.733 -0.167 1.00 0.00 C ATOM 149 SG CYS A 12 2.583 -2.215 -0.109 1.00 0.00 S ATOM 0 H CYS A 12 -0.260 -5.315 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 12 0.950 -3.420 -2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.626 -3.545 0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.084 -4.514 0.399 1.00 0.00 H new ATOM 0 HG CYS A 12 3.229 -2.079 -1.229 1.00 0.00 H new ATOM 154 N SER A 13 3.012 -4.196 -3.301 1.00 0.00 N ATOM 155 CA SER A 13 4.225 -4.626 -3.986 1.00 0.00 C ATOM 156 C SER A 13 5.461 -4.000 -3.348 1.00 0.00 C ATOM 157 O SER A 13 6.522 -3.926 -3.967 1.00 0.00 O ATOM 158 CB SER A 13 4.159 -4.253 -5.469 1.00 0.00 C ATOM 159 OG SER A 13 5.040 -5.054 -6.236 1.00 0.00 O ATOM 0 H SER A 13 2.533 -3.411 -3.743 1.00 0.00 H new ATOM 0 HA SER A 13 4.299 -5.710 -3.894 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.139 -4.377 -5.833 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.416 -3.201 -5.594 1.00 0.00 H new ATOM 0 HG SER A 13 5.939 -5.015 -5.848 1.00 0.00 H new ATOM 165 N GLN A 14 5.315 -3.552 -2.105 1.00 0.00 N ATOM 166 CA GLN A 14 6.419 -2.931 -1.383 1.00 0.00 C ATOM 167 C GLN A 14 6.842 -3.789 -0.194 1.00 0.00 C ATOM 168 O GLN A 14 8.032 -3.994 0.044 1.00 0.00 O ATOM 169 CB GLN A 14 6.021 -1.534 -0.903 1.00 0.00 C ATOM 170 CG GLN A 14 5.810 -0.540 -2.033 1.00 0.00 C ATOM 171 CD GLN A 14 4.402 -0.584 -2.593 1.00 0.00 C ATOM 172 OE1 GLN A 14 3.840 -1.659 -2.808 1.00 0.00 O ATOM 173 NE2 GLN A 14 3.823 0.587 -2.833 1.00 0.00 N ATOM 0 H GLN A 14 4.444 -3.607 -1.578 1.00 0.00 H new ATOM 0 HA GLN A 14 7.264 -2.845 -2.066 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.104 -1.607 -0.319 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.795 -1.154 -0.236 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.022 0.466 -1.671 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.522 -0.748 -2.832 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.325 1.453 -2.640 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.876 0.620 -3.210 1.00 0.00 H new ATOM 182 N CYS A 15 5.859 -4.287 0.549 1.00 0.00 N ATOM 183 CA CYS A 15 6.129 -5.121 1.714 1.00 0.00 C ATOM 184 C CYS A 15 5.238 -6.360 1.713 1.00 0.00 C ATOM 185 O CYS A 15 4.790 -6.817 2.765 1.00 0.00 O ATOM 186 CB CYS A 15 5.910 -4.323 3.001 1.00 0.00 C ATOM 187 SG CYS A 15 4.236 -3.624 3.167 1.00 0.00 S ATOM 0 H CYS A 15 4.869 -4.127 0.365 1.00 0.00 H new ATOM 0 HA CYS A 15 7.169 -5.442 1.667 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.108 -4.970 3.855 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.637 -3.511 3.041 1.00 0.00 H new ATOM 0 HG CYS A 15 4.220 -2.417 2.685 1.00 0.00 H new ATOM 192 N HIS A 16 4.983 -6.899 0.524 1.00 0.00 N ATOM 193 CA HIS A 16 4.147 -8.085 0.386 1.00 0.00 C ATOM 194 C HIS A 16 3.026 -8.083 1.421 1.00 0.00 C ATOM 195 O HIS A 16 2.708 -9.117 2.009 1.00 0.00 O ATOM 196 CB HIS A 16 4.991 -9.351 0.534 1.00 0.00 C ATOM 197 CG HIS A 16 6.074 -9.473 -0.493 1.00 0.00 C ATOM 198 ND1 HIS A 16 7.327 -9.974 -0.211 1.00 0.00 N ATOM 199 CD2 HIS A 16 6.085 -9.156 -1.809 1.00 0.00 C ATOM 200 CE1 HIS A 16 8.062 -9.959 -1.308 1.00 0.00 C ATOM 201 NE2 HIS A 16 7.332 -9.467 -2.293 1.00 0.00 N ATOM 0 H HIS A 16 5.344 -6.533 -0.357 1.00 0.00 H new ATOM 0 HA HIS A 16 3.700 -8.070 -0.608 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.440 -9.364 1.527 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.339 -10.222 0.468 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.265 -8.736 -2.373 1.00 0.00 H new ATOM 0 HE1 HIS A 16 9.086 -10.292 -1.387 1.00 0.00 H new ATOM 0 HE2 HIS A 16 7.644 -9.339 -3.256 1.00 0.00 H new ATOM 209 N TYR A 17 2.431 -6.916 1.639 1.00 0.00 N ATOM 210 CA TYR A 17 1.347 -6.778 2.605 1.00 0.00 C ATOM 211 C TYR A 17 0.011 -6.571 1.900 1.00 0.00 C ATOM 212 O TYR A 17 -0.156 -5.628 1.127 1.00 0.00 O ATOM 213 CB TYR A 17 1.624 -5.608 3.551 1.00 0.00 C ATOM 214 CG TYR A 17 0.443 -5.239 4.420 1.00 0.00 C ATOM 215 CD1 TYR A 17 0.110 -6.001 5.533 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.340 -4.129 4.127 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.969 -5.668 6.329 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.419 -3.788 4.919 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.730 -4.561 6.018 1.00 0.00 C ATOM 220 OH TYR A 17 -2.805 -4.225 6.809 1.00 0.00 O ATOM 0 H TYR A 17 2.681 -6.051 1.160 1.00 0.00 H new ATOM 0 HA TYR A 17 1.292 -7.700 3.184 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.470 -5.861 4.190 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.918 -4.738 2.963 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.705 -6.868 5.780 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.101 -3.523 3.266 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.215 -6.271 7.190 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.016 -2.921 4.679 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.234 -3.419 6.453 1.00 0.00 H new ATOM 230 N SER A 18 -0.939 -7.461 2.172 1.00 0.00 N ATOM 231 CA SER A 18 -2.260 -7.379 1.562 1.00 0.00 C ATOM 232 C SER A 18 -3.346 -7.274 2.629 1.00 0.00 C ATOM 233 O SER A 18 -3.349 -8.026 3.603 1.00 0.00 O ATOM 234 CB SER A 18 -2.514 -8.602 0.678 1.00 0.00 C ATOM 235 OG SER A 18 -2.898 -9.722 1.457 1.00 0.00 O ATOM 0 H SER A 18 -0.818 -8.247 2.811 1.00 0.00 H new ATOM 0 HA SER A 18 -2.293 -6.481 0.945 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.295 -8.375 -0.048 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.613 -8.840 0.113 1.00 0.00 H new ATOM 0 HG SER A 18 -3.056 -10.490 0.870 1.00 0.00 H new ATOM 241 N SER A 19 -4.267 -6.335 2.437 1.00 0.00 N ATOM 242 CA SER A 19 -5.356 -6.128 3.384 1.00 0.00 C ATOM 243 C SER A 19 -6.648 -5.769 2.656 1.00 0.00 C ATOM 244 O SER A 19 -6.660 -5.605 1.435 1.00 0.00 O ATOM 245 CB SER A 19 -4.993 -5.022 4.377 1.00 0.00 C ATOM 246 OG SER A 19 -4.594 -3.841 3.703 1.00 0.00 O ATOM 0 H SER A 19 -4.281 -5.706 1.634 1.00 0.00 H new ATOM 0 HA SER A 19 -5.513 -7.059 3.929 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.849 -4.808 5.016 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.187 -5.363 5.027 1.00 0.00 H new ATOM 0 HG SER A 19 -3.663 -3.635 3.928 1.00 0.00 H new ATOM 252 N ILE A 20 -7.733 -5.648 3.413 1.00 0.00 N ATOM 253 CA ILE A 20 -9.029 -5.307 2.841 1.00 0.00 C ATOM 254 C ILE A 20 -9.200 -3.796 2.728 1.00 0.00 C ATOM 255 O ILE A 20 -8.502 -3.029 3.391 1.00 0.00 O ATOM 256 CB ILE A 20 -10.184 -5.881 3.683 1.00 0.00 C ATOM 257 CG1 ILE A 20 -10.175 -5.270 5.086 1.00 0.00 C ATOM 258 CG2 ILE A 20 -10.081 -7.397 3.760 1.00 0.00 C ATOM 259 CD1 ILE A 20 -11.498 -5.393 5.807 1.00 0.00 C ATOM 0 H ILE A 20 -7.740 -5.781 4.424 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.061 -5.749 1.845 1.00 0.00 H new ATOM 0 HB ILE A 20 -11.127 -5.624 3.201 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.400 -5.755 5.680 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.907 -4.216 5.013 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.904 -7.788 4.358 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.132 -7.817 2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -9.133 -7.674 4.222 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -11.418 -4.939 6.795 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -12.273 -4.883 5.235 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.758 -6.446 5.912 1.00 0.00 H new ATOM 271 N THR A 21 -10.136 -3.374 1.883 1.00 0.00 N ATOM 272 CA THR A 21 -10.400 -1.955 1.682 1.00 0.00 C ATOM 273 C THR A 21 -9.241 -1.276 0.962 1.00 0.00 C ATOM 274 O THR A 21 -8.687 -0.289 1.446 1.00 0.00 O ATOM 275 CB THR A 21 -10.650 -1.235 3.021 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.631 -1.946 3.784 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.118 0.194 2.788 1.00 0.00 C ATOM 0 H THR A 21 -10.724 -3.995 1.327 1.00 0.00 H new ATOM 0 HA THR A 21 -11.297 -1.885 1.067 1.00 0.00 H new ATOM 0 HB THR A 21 -9.711 -1.207 3.574 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.783 -1.483 4.634 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.288 0.682 3.748 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.356 0.741 2.233 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.046 0.184 2.216 1.00 0.00 H new ATOM 285 N LYS A 22 -8.877 -1.811 -0.199 1.00 0.00 N ATOM 286 CA LYS A 22 -7.784 -1.256 -0.988 1.00 0.00 C ATOM 287 C LYS A 22 -7.787 0.268 -0.926 1.00 0.00 C ATOM 288 O LYS A 22 -6.737 0.904 -1.015 1.00 0.00 O ATOM 289 CB LYS A 22 -7.893 -1.718 -2.443 1.00 0.00 C ATOM 290 CG LYS A 22 -9.061 -1.100 -3.192 1.00 0.00 C ATOM 291 CD LYS A 22 -8.664 0.201 -3.869 1.00 0.00 C ATOM 292 CE LYS A 22 -9.750 0.691 -4.815 1.00 0.00 C ATOM 293 NZ LYS A 22 -10.815 1.442 -4.094 1.00 0.00 N ATOM 0 H LYS A 22 -9.324 -2.629 -0.614 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.845 -1.617 -0.567 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.968 -1.472 -2.964 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.992 -2.803 -2.464 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.428 -1.803 -3.940 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.882 -0.915 -2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.469 0.961 -3.113 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.736 0.056 -4.422 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.306 1.332 -5.577 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.192 -0.160 -5.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.536 1.759 -4.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.256 0.823 -3.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.397 2.269 -3.621 1.00 0.00 H new ATOM 307 N ASN A 23 -8.973 0.847 -0.772 1.00 0.00 N ATOM 308 CA ASN A 23 -9.111 2.297 -0.697 1.00 0.00 C ATOM 309 C ASN A 23 -8.170 2.880 0.353 1.00 0.00 C ATOM 310 O ASN A 23 -7.467 3.859 0.096 1.00 0.00 O ATOM 311 CB ASN A 23 -10.557 2.676 -0.368 1.00 0.00 C ATOM 312 CG ASN A 23 -10.931 4.045 -0.901 1.00 0.00 C ATOM 313 OD1 ASN A 23 -10.235 5.031 -0.655 1.00 0.00 O ATOM 314 ND2 ASN A 23 -12.036 4.112 -1.634 1.00 0.00 N ATOM 0 H ASN A 23 -9.852 0.335 -0.697 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.845 2.713 -1.669 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.230 1.929 -0.789 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.697 2.659 0.713 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.339 5.007 -2.019 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.582 3.269 -1.812 1.00 0.00 H new ATOM 321 N CYS A 24 -8.161 2.272 1.534 1.00 0.00 N ATOM 322 CA CYS A 24 -7.305 2.731 2.623 1.00 0.00 C ATOM 323 C CYS A 24 -5.853 2.333 2.378 1.00 0.00 C ATOM 324 O CYS A 24 -4.932 3.101 2.659 1.00 0.00 O ATOM 325 CB CYS A 24 -7.787 2.154 3.955 1.00 0.00 C ATOM 326 SG CYS A 24 -9.264 2.960 4.617 1.00 0.00 S ATOM 0 H CYS A 24 -8.736 1.461 1.762 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.362 3.819 2.664 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.993 1.092 3.825 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.983 2.236 4.686 1.00 0.00 H new ATOM 0 HG CYS A 24 -9.595 2.401 5.743 1.00 0.00 H new ATOM 332 N LEU A 25 -5.656 1.128 1.855 1.00 0.00 N ATOM 333 CA LEU A 25 -4.315 0.627 1.574 1.00 0.00 C ATOM 334 C LEU A 25 -3.430 1.730 1.003 1.00 0.00 C ATOM 335 O LEU A 25 -2.238 1.802 1.303 1.00 0.00 O ATOM 336 CB LEU A 25 -4.383 -0.547 0.594 1.00 0.00 C ATOM 337 CG LEU A 25 -3.061 -0.955 -0.056 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.113 -1.537 0.981 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.304 -1.954 -1.178 1.00 0.00 C ATOM 0 H LEU A 25 -6.407 0.480 1.617 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.878 0.285 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.788 -1.411 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.091 -0.295 -0.196 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.599 -0.065 -0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.177 -1.822 0.500 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.913 -0.791 1.750 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.568 -2.416 1.437 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.352 -2.233 -1.629 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.789 -2.843 -0.775 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.945 -1.502 -1.935 1.00 0.00 H new ATOM 351 N LYS A 26 -4.021 2.589 0.180 1.00 0.00 N ATOM 352 CA LYS A 26 -3.288 3.692 -0.431 1.00 0.00 C ATOM 353 C LYS A 26 -2.465 4.442 0.612 1.00 0.00 C ATOM 354 O LYS A 26 -1.297 4.758 0.385 1.00 0.00 O ATOM 355 CB LYS A 26 -4.257 4.655 -1.121 1.00 0.00 C ATOM 356 CG LYS A 26 -3.570 5.833 -1.790 1.00 0.00 C ATOM 357 CD LYS A 26 -3.434 7.012 -0.841 1.00 0.00 C ATOM 358 CE LYS A 26 -4.763 7.725 -0.643 1.00 0.00 C ATOM 359 NZ LYS A 26 -4.740 8.622 0.545 1.00 0.00 N ATOM 0 H LYS A 26 -5.006 2.543 -0.080 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.608 3.276 -1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.830 4.107 -1.869 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.969 5.030 -0.386 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.583 5.530 -2.138 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.139 6.136 -2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.060 6.664 0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.698 7.714 -1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.999 8.308 -1.533 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.557 6.987 -0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.664 9.089 0.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.540 8.062 1.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.000 9.342 0.422 1.00 0.00 H new ATOM 373 N ARG A 27 -3.082 4.723 1.755 1.00 0.00 N ATOM 374 CA ARG A 27 -2.406 5.436 2.833 1.00 0.00 C ATOM 375 C ARG A 27 -1.212 4.638 3.348 1.00 0.00 C ATOM 376 O ARG A 27 -0.095 5.151 3.425 1.00 0.00 O ATOM 377 CB ARG A 27 -3.380 5.714 3.979 1.00 0.00 C ATOM 378 CG ARG A 27 -2.711 6.268 5.226 1.00 0.00 C ATOM 379 CD ARG A 27 -2.279 5.155 6.168 1.00 0.00 C ATOM 380 NE ARG A 27 -1.716 5.677 7.410 1.00 0.00 N ATOM 381 CZ ARG A 27 -1.693 4.996 8.551 1.00 0.00 C ATOM 382 NH1 ARG A 27 -2.200 3.772 8.606 1.00 0.00 N ATOM 383 NH2 ARG A 27 -1.163 5.540 9.639 1.00 0.00 N ATOM 0 H ARG A 27 -4.048 4.468 1.959 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.043 6.384 2.436 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.136 6.421 3.638 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.899 4.791 4.235 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.843 6.862 4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.399 6.937 5.743 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.136 4.521 6.397 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.540 4.526 5.671 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.318 6.616 7.401 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.609 3.351 7.772 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.181 3.251 9.483 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.773 6.482 9.600 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.146 5.017 10.514 1.00 0.00 H new ATOM 397 N HIS A 28 -1.455 3.379 3.699 1.00 0.00 N ATOM 398 CA HIS A 28 -0.400 2.510 4.207 1.00 0.00 C ATOM 399 C HIS A 28 0.918 2.779 3.488 1.00 0.00 C ATOM 400 O HIS A 28 1.974 2.859 4.116 1.00 0.00 O ATOM 401 CB HIS A 28 -0.795 1.042 4.040 1.00 0.00 C ATOM 402 CG HIS A 28 0.375 0.119 3.898 1.00 0.00 C ATOM 403 ND1 HIS A 28 0.865 -0.642 4.939 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.154 -0.165 2.828 1.00 0.00 C ATOM 405 CE1 HIS A 28 1.895 -1.352 4.516 1.00 0.00 C ATOM 406 NE2 HIS A 28 2.091 -1.082 3.239 1.00 0.00 N ATOM 0 H HIS A 28 -2.373 2.938 3.641 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.266 2.724 5.267 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.388 0.734 4.901 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.433 0.944 3.162 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.490 -0.654 5.888 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.057 0.252 1.836 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.478 -2.037 5.114 1.00 0.00 H new ATOM 414 N VAL A 29 0.850 2.916 2.168 1.00 0.00 N ATOM 415 CA VAL A 29 2.038 3.176 1.363 1.00 0.00 C ATOM 416 C VAL A 29 2.673 4.510 1.737 1.00 0.00 C ATOM 417 O VAL A 29 3.896 4.623 1.830 1.00 0.00 O ATOM 418 CB VAL A 29 1.707 3.181 -0.141 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.951 3.487 -0.961 1.00 0.00 C ATOM 420 CG2 VAL A 29 1.099 1.850 -0.557 1.00 0.00 C ATOM 0 H VAL A 29 -0.016 2.851 1.633 1.00 0.00 H new ATOM 0 HA VAL A 29 2.743 2.371 1.569 1.00 0.00 H new ATOM 0 HB VAL A 29 0.974 3.965 -0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.697 3.486 -2.021 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.339 4.466 -0.682 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.709 2.728 -0.769 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.871 1.871 -1.623 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.807 1.047 -0.353 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.182 1.677 0.006 1.00 0.00 H new ATOM 430 N ILE A 30 1.835 5.519 1.951 1.00 0.00 N ATOM 431 CA ILE A 30 2.315 6.846 2.317 1.00 0.00 C ATOM 432 C ILE A 30 2.992 6.828 3.683 1.00 0.00 C ATOM 433 O ILE A 30 3.933 7.582 3.929 1.00 0.00 O ATOM 434 CB ILE A 30 1.168 7.873 2.338 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.537 7.995 0.950 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.677 9.225 2.815 1.00 0.00 C ATOM 437 CD1 ILE A 30 -0.895 8.481 0.977 1.00 0.00 C ATOM 0 H ILE A 30 0.821 5.443 1.877 1.00 0.00 H new ATOM 0 HA ILE A 30 3.041 7.140 1.559 1.00 0.00 H new ATOM 0 HB ILE A 30 0.404 7.528 3.034 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.133 8.680 0.348 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.573 7.024 0.457 1.00 0.00 H new ATOM 0 HG21 ILE A 30 0.855 9.941 2.824 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.084 9.126 3.821 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.458 9.578 2.141 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -1.277 8.543 -0.042 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.505 7.784 1.552 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.936 9.467 1.441 1.00 0.00 H new ATOM 449 N GLN A 31 2.508 5.962 4.566 1.00 0.00 N ATOM 450 CA GLN A 31 3.068 5.845 5.907 1.00 0.00 C ATOM 451 C GLN A 31 4.195 4.818 5.939 1.00 0.00 C ATOM 452 O GLN A 31 5.365 5.169 6.093 1.00 0.00 O ATOM 453 CB GLN A 31 1.978 5.454 6.906 1.00 0.00 C ATOM 454 CG GLN A 31 1.273 6.646 7.534 1.00 0.00 C ATOM 455 CD GLN A 31 0.666 7.576 6.502 1.00 0.00 C ATOM 456 OE1 GLN A 31 0.288 7.149 5.411 1.00 0.00 O ATOM 457 NE2 GLN A 31 0.570 8.856 6.842 1.00 0.00 N ATOM 0 H GLN A 31 1.729 5.331 4.377 1.00 0.00 H new ATOM 0 HA GLN A 31 3.477 6.815 6.188 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.240 4.831 6.401 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.421 4.847 7.696 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.489 6.289 8.201 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.983 7.202 8.146 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.896 9.166 7.757 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.170 9.529 6.188 1.00 0.00 H new ATOM 466 N LYS A 32 3.835 3.548 5.794 1.00 0.00 N ATOM 467 CA LYS A 32 4.816 2.468 5.805 1.00 0.00 C ATOM 468 C LYS A 32 5.931 2.735 4.799 1.00 0.00 C ATOM 469 O LYS A 32 7.099 2.446 5.060 1.00 0.00 O ATOM 470 CB LYS A 32 4.138 1.133 5.489 1.00 0.00 C ATOM 471 CG LYS A 32 3.459 0.496 6.689 1.00 0.00 C ATOM 472 CD LYS A 32 4.393 -0.457 7.416 1.00 0.00 C ATOM 473 CE LYS A 32 5.170 0.253 8.514 1.00 0.00 C ATOM 474 NZ LYS A 32 4.266 0.927 9.486 1.00 0.00 N ATOM 0 H LYS A 32 2.871 3.240 5.667 1.00 0.00 H new ATOM 0 HA LYS A 32 5.255 2.419 6.802 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.398 1.288 4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.882 0.442 5.094 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.125 1.274 7.375 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.570 -0.043 6.362 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.816 -1.275 7.848 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.089 -0.899 6.704 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.796 -0.468 9.040 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.838 0.990 8.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.599 0.744 10.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.266 1.952 9.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.300 0.557 9.376 1.00 0.00 H new ATOM 488 N HIS A 33 5.563 3.289 3.648 1.00 0.00 N ATOM 489 CA HIS A 33 6.533 3.597 2.603 1.00 0.00 C ATOM 490 C HIS A 33 6.538 5.091 2.290 1.00 0.00 C ATOM 491 O HIS A 33 5.736 5.851 2.831 1.00 0.00 O ATOM 492 CB HIS A 33 6.221 2.800 1.336 1.00 0.00 C ATOM 493 CG HIS A 33 6.011 1.338 1.586 1.00 0.00 C ATOM 494 ND1 HIS A 33 6.989 0.515 2.102 1.00 0.00 N ATOM 495 CD2 HIS A 33 4.926 0.553 1.388 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.516 -0.714 2.210 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.265 -0.718 1.783 1.00 0.00 N ATOM 0 H HIS A 33 4.600 3.534 3.415 1.00 0.00 H new ATOM 0 HA HIS A 33 7.522 3.316 2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.327 3.212 0.868 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.039 2.925 0.627 1.00 0.00 H new ATOM 0 HD1 HIS A 33 7.931 0.809 2.360 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.971 0.868 0.993 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.059 -1.570 2.584 1.00 0.00 H new