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 21 THR OG1 : rot 180:sc= -0.131 USER MOD Set 1.2: A 23 ASN : amide:sc= -0.0338 X(o=-0.16,f=-0.13) USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= -0.0365 USER MOD Set 2.2: A 19 SER OG : rot 180:sc= -0.265 USER MOD Set 3.1: A 12 CYS SG : rot 152:sc= 1.09 USER MOD Set 3.2: A 14 GLN : amide:sc= -2.07 K(o=-11,f=-9.4) USER MOD Set 3.3: A 15 CYS SG : rot -35:sc= -0.726 USER MOD Set 3.4: A 28 HIS : no HE2:sc= -8.02! C(o=-11!,f=-9.9!) USER MOD Set 3.5: A 33 HIS : no HD1:sc= -1.35 K(o=-11,f=-10) 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 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.228 X(o=-0.23,f=-0.0028) USER MOD Single : A 18 SER OG : rot 180:sc= -0.173 USER MOD Single : A 22 LYS NZ :NH3+ -159:sc= -0.487 (180deg=-1.06) 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= 0 K(o=0,f=-0.59) USER MOD Single : A 32 LYS NZ :NH3+ -110:sc= -1.64! (180deg=-4.34!) USER MOD ----------------------------------------------------------------- ATOM 102 N TYR A 10 -5.861 -6.589 -1.739 1.00 0.00 N ATOM 103 CA TYR A 10 -4.763 -6.346 -2.666 1.00 0.00 C ATOM 104 C TYR A 10 -3.417 -6.597 -1.994 1.00 0.00 C ATOM 105 O TYR A 10 -3.337 -6.743 -0.774 1.00 0.00 O ATOM 106 CB TYR A 10 -4.822 -4.912 -3.195 1.00 0.00 C ATOM 107 CG TYR A 10 -5.765 -4.736 -4.364 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.103 -4.418 -4.161 1.00 0.00 C ATOM 109 CD2 TYR A 10 -5.320 -4.890 -5.671 1.00 0.00 C ATOM 110 CE1 TYR A 10 -7.968 -4.257 -5.226 1.00 0.00 C ATOM 111 CE2 TYR A 10 -6.178 -4.729 -6.742 1.00 0.00 C ATOM 112 CZ TYR A 10 -7.501 -4.413 -6.514 1.00 0.00 C ATOM 113 OH TYR A 10 -8.359 -4.254 -7.578 1.00 0.00 O ATOM 0 HA TYR A 10 -4.866 -7.039 -3.501 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.130 -4.248 -2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.821 -4.604 -3.497 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.472 -4.295 -3.154 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.285 -5.140 -5.853 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.005 -4.010 -5.051 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.815 -4.850 -7.752 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.871 -4.397 -8.416 1.00 0.00 H new ATOM 123 N TYR A 11 -2.361 -6.645 -2.799 1.00 0.00 N ATOM 124 CA TYR A 11 -1.017 -6.880 -2.284 1.00 0.00 C ATOM 125 C TYR A 11 -0.089 -5.722 -2.637 1.00 0.00 C ATOM 126 O TYR A 11 0.139 -5.429 -3.811 1.00 0.00 O ATOM 127 CB TYR A 11 -0.455 -8.188 -2.843 1.00 0.00 C ATOM 128 CG TYR A 11 -1.507 -9.250 -3.070 1.00 0.00 C ATOM 129 CD1 TYR A 11 -2.408 -9.589 -2.068 1.00 0.00 C ATOM 130 CD2 TYR A 11 -1.599 -9.915 -4.286 1.00 0.00 C ATOM 131 CE1 TYR A 11 -3.370 -10.560 -2.271 1.00 0.00 C ATOM 132 CE2 TYR A 11 -2.558 -10.887 -4.499 1.00 0.00 C ATOM 133 CZ TYR A 11 -3.441 -11.205 -3.488 1.00 0.00 C ATOM 134 OH TYR A 11 -4.399 -12.172 -3.694 1.00 0.00 O ATOM 0 H TYR A 11 -2.410 -6.524 -3.811 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.079 -6.954 -1.198 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.052 -7.983 -3.786 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.297 -8.574 -2.155 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.356 -9.085 -1.114 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.909 -9.668 -5.079 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.062 -10.812 -1.481 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.616 -11.394 -5.451 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.315 -12.528 -4.603 1.00 0.00 H new ATOM 144 N CYS A 12 0.447 -5.067 -1.612 1.00 0.00 N ATOM 145 CA CYS A 12 1.351 -3.942 -1.811 1.00 0.00 C ATOM 146 C CYS A 12 2.446 -4.294 -2.815 1.00 0.00 C ATOM 147 O CYS A 12 2.859 -5.449 -2.918 1.00 0.00 O ATOM 148 CB CYS A 12 1.979 -3.523 -0.481 1.00 0.00 C ATOM 149 SG CYS A 12 2.956 -1.988 -0.569 1.00 0.00 S ATOM 0 H CYS A 12 0.270 -5.297 -0.634 1.00 0.00 H new ATOM 0 HA CYS A 12 0.771 -3.109 -2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.188 -3.395 0.258 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.620 -4.329 -0.125 1.00 0.00 H new ATOM 0 HG CYS A 12 2.945 -1.400 0.590 1.00 0.00 H new ATOM 154 N SER A 13 2.911 -3.290 -3.551 1.00 0.00 N ATOM 155 CA SER A 13 3.955 -3.495 -4.549 1.00 0.00 C ATOM 156 C SER A 13 5.338 -3.441 -3.906 1.00 0.00 C ATOM 157 O SER A 13 6.162 -4.333 -4.108 1.00 0.00 O ATOM 158 CB SER A 13 3.851 -2.438 -5.650 1.00 0.00 C ATOM 159 OG SER A 13 3.006 -2.877 -6.699 1.00 0.00 O ATOM 0 H SER A 13 2.582 -2.327 -3.476 1.00 0.00 H new ATOM 0 HA SER A 13 3.815 -4.483 -4.989 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.464 -1.509 -5.231 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.843 -2.221 -6.045 1.00 0.00 H new ATOM 0 HG SER A 13 2.954 -2.183 -7.389 1.00 0.00 H new ATOM 165 N GLN A 14 5.584 -2.389 -3.132 1.00 0.00 N ATOM 166 CA GLN A 14 6.867 -2.219 -2.461 1.00 0.00 C ATOM 167 C GLN A 14 7.175 -3.414 -1.564 1.00 0.00 C ATOM 168 O GLN A 14 8.281 -3.954 -1.591 1.00 0.00 O ATOM 169 CB GLN A 14 6.866 -0.932 -1.633 1.00 0.00 C ATOM 170 CG GLN A 14 6.871 0.333 -2.476 1.00 0.00 C ATOM 171 CD GLN A 14 5.519 0.628 -3.094 1.00 0.00 C ATOM 172 OE1 GLN A 14 5.387 0.713 -4.315 1.00 0.00 O ATOM 173 NE2 GLN A 14 4.504 0.785 -2.252 1.00 0.00 N ATOM 0 H GLN A 14 4.912 -1.642 -2.954 1.00 0.00 H new ATOM 0 HA GLN A 14 7.642 -2.152 -3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.987 -0.925 -0.988 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.740 -0.928 -0.982 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.175 1.177 -1.856 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.614 0.235 -3.267 1.00 0.00 H new ATOM 0 HE21 GLN A 14 4.658 0.706 -1.247 1.00 0.00 H new ATOM 0 HE22 GLN A 14 3.570 0.984 -2.611 1.00 0.00 H new ATOM 182 N CYS A 15 6.191 -3.821 -0.771 1.00 0.00 N ATOM 183 CA CYS A 15 6.356 -4.952 0.135 1.00 0.00 C ATOM 184 C CYS A 15 5.275 -6.002 -0.104 1.00 0.00 C ATOM 185 O CYS A 15 4.325 -5.773 -0.852 1.00 0.00 O ATOM 186 CB CYS A 15 6.309 -4.478 1.589 1.00 0.00 C ATOM 187 SG CYS A 15 4.701 -3.790 2.096 1.00 0.00 S ATOM 0 H CYS A 15 5.270 -3.385 -0.737 1.00 0.00 H new ATOM 0 HA CYS A 15 7.328 -5.405 -0.062 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.555 -5.316 2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.079 -3.721 1.738 1.00 0.00 H new ATOM 0 HG CYS A 15 4.168 -3.152 1.097 1.00 0.00 H new ATOM 192 N HIS A 16 5.428 -7.157 0.538 1.00 0.00 N ATOM 193 CA HIS A 16 4.465 -8.243 0.396 1.00 0.00 C ATOM 194 C HIS A 16 3.413 -8.183 1.499 1.00 0.00 C ATOM 195 O HIS A 16 3.172 -9.170 2.196 1.00 0.00 O ATOM 196 CB HIS A 16 5.181 -9.594 0.431 1.00 0.00 C ATOM 197 CG HIS A 16 6.334 -9.685 -0.520 1.00 0.00 C ATOM 198 ND1 HIS A 16 6.288 -10.408 -1.693 1.00 0.00 N ATOM 199 CD2 HIS A 16 7.571 -9.138 -0.466 1.00 0.00 C ATOM 200 CE1 HIS A 16 7.446 -10.303 -2.319 1.00 0.00 C ATOM 201 NE2 HIS A 16 8.243 -9.537 -1.595 1.00 0.00 N ATOM 0 H HIS A 16 6.209 -7.364 1.161 1.00 0.00 H new ATOM 0 HA HIS A 16 3.965 -8.130 -0.566 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.540 -9.780 1.443 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.465 -10.382 0.197 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.958 -8.505 0.319 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.699 -10.765 -3.262 1.00 0.00 H new ATOM 0 HE2 HIS A 16 9.201 -9.283 -1.836 1.00 0.00 H new ATOM 209 N TYR A 17 2.789 -7.021 1.652 1.00 0.00 N ATOM 210 CA TYR A 17 1.764 -6.832 2.672 1.00 0.00 C ATOM 211 C TYR A 17 0.384 -6.690 2.038 1.00 0.00 C ATOM 212 O TYR A 17 0.173 -5.851 1.163 1.00 0.00 O ATOM 213 CB TYR A 17 2.078 -5.596 3.517 1.00 0.00 C ATOM 214 CG TYR A 17 0.887 -5.069 4.285 1.00 0.00 C ATOM 215 CD1 TYR A 17 0.386 -5.754 5.385 1.00 0.00 C ATOM 216 CD2 TYR A 17 0.262 -3.886 3.910 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.702 -5.276 6.089 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.826 -3.400 4.609 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.305 -4.099 5.697 1.00 0.00 C ATOM 220 OH TYR A 17 -2.389 -3.619 6.395 1.00 0.00 O ATOM 0 H TYR A 17 2.975 -6.195 1.083 1.00 0.00 H new ATOM 0 HA TYR A 17 1.760 -7.713 3.314 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.874 -5.840 4.220 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.458 -4.808 2.866 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.855 -6.676 5.695 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.633 -3.337 3.057 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.079 -5.821 6.942 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.299 -2.478 4.305 1.00 0.00 H new ATOM 0 HH TYR A 17 -2.694 -2.780 5.990 1.00 0.00 H new ATOM 230 N SER A 18 -0.554 -7.518 2.488 1.00 0.00 N ATOM 231 CA SER A 18 -1.914 -7.489 1.963 1.00 0.00 C ATOM 232 C SER A 18 -2.851 -6.761 2.922 1.00 0.00 C ATOM 233 O SER A 18 -2.838 -7.009 4.128 1.00 0.00 O ATOM 234 CB SER A 18 -2.421 -8.912 1.720 1.00 0.00 C ATOM 235 OG SER A 18 -1.519 -9.642 0.906 1.00 0.00 O ATOM 0 H SER A 18 -0.397 -8.217 3.214 1.00 0.00 H new ATOM 0 HA SER A 18 -1.899 -6.949 1.016 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.551 -9.423 2.674 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.400 -8.876 1.242 1.00 0.00 H new ATOM 0 HG SER A 18 -1.864 -10.548 0.766 1.00 0.00 H new ATOM 241 N SER A 19 -3.663 -5.860 2.377 1.00 0.00 N ATOM 242 CA SER A 19 -4.604 -5.092 3.184 1.00 0.00 C ATOM 243 C SER A 19 -5.917 -4.883 2.435 1.00 0.00 C ATOM 244 O SER A 19 -6.060 -5.299 1.285 1.00 0.00 O ATOM 245 CB SER A 19 -3.998 -3.739 3.562 1.00 0.00 C ATOM 246 OG SER A 19 -4.869 -3.009 4.409 1.00 0.00 O ATOM 0 H SER A 19 -3.688 -5.644 1.380 1.00 0.00 H new ATOM 0 HA SER A 19 -4.810 -5.656 4.093 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.042 -3.892 4.063 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.796 -3.163 2.659 1.00 0.00 H new ATOM 0 HG SER A 19 -4.458 -2.149 4.638 1.00 0.00 H new ATOM 252 N ILE A 20 -6.871 -4.237 3.097 1.00 0.00 N ATOM 253 CA ILE A 20 -8.172 -3.972 2.495 1.00 0.00 C ATOM 254 C ILE A 20 -8.024 -3.214 1.179 1.00 0.00 C ATOM 255 O ILE A 20 -7.047 -2.495 0.970 1.00 0.00 O ATOM 256 CB ILE A 20 -9.076 -3.162 3.442 1.00 0.00 C ATOM 257 CG1 ILE A 20 -10.516 -3.155 2.926 1.00 0.00 C ATOM 258 CG2 ILE A 20 -8.553 -1.741 3.587 1.00 0.00 C ATOM 259 CD1 ILE A 20 -11.214 -4.491 3.063 1.00 0.00 C ATOM 0 H ILE A 20 -6.768 -3.888 4.050 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.635 -4.940 2.304 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.064 -3.635 4.424 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.084 -2.400 3.469 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.516 -2.860 1.877 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.203 -1.181 4.260 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.543 -1.765 3.995 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.538 -1.257 2.610 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -12.230 -4.412 2.677 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.669 -5.246 2.497 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.246 -4.779 4.114 1.00 0.00 H new ATOM 271 N THR A 21 -9.003 -3.380 0.295 1.00 0.00 N ATOM 272 CA THR A 21 -8.983 -2.711 -1.000 1.00 0.00 C ATOM 273 C THR A 21 -8.295 -1.354 -0.908 1.00 0.00 C ATOM 274 O THR A 21 -8.395 -0.663 0.106 1.00 0.00 O ATOM 275 CB THR A 21 -10.408 -2.515 -1.553 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.246 -1.928 -0.551 1.00 0.00 O ATOM 277 CG2 THR A 21 -11.001 -3.842 -2.004 1.00 0.00 C ATOM 0 H THR A 21 -9.819 -3.971 0.452 1.00 0.00 H new ATOM 0 HA THR A 21 -8.423 -3.354 -1.679 1.00 0.00 H new ATOM 0 HB THR A 21 -10.351 -1.849 -2.414 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.149 -1.805 -0.911 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.007 -3.678 -2.390 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.377 -4.272 -2.787 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.044 -4.527 -1.158 1.00 0.00 H new ATOM 285 N LYS A 22 -7.596 -0.977 -1.974 1.00 0.00 N ATOM 286 CA LYS A 22 -6.892 0.299 -2.015 1.00 0.00 C ATOM 287 C LYS A 22 -7.728 1.403 -1.376 1.00 0.00 C ATOM 288 O LYS A 22 -7.193 2.402 -0.899 1.00 0.00 O ATOM 289 CB LYS A 22 -6.554 0.672 -3.460 1.00 0.00 C ATOM 290 CG LYS A 22 -7.773 1.013 -4.301 1.00 0.00 C ATOM 291 CD LYS A 22 -8.107 2.493 -4.224 1.00 0.00 C ATOM 292 CE LYS A 22 -7.383 3.285 -5.302 1.00 0.00 C ATOM 293 NZ LYS A 22 -5.952 3.513 -4.956 1.00 0.00 N ATOM 0 H LYS A 22 -7.502 -1.538 -2.821 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.967 0.194 -1.447 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.875 1.525 -3.457 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.022 -0.158 -3.926 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.590 0.734 -5.339 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.627 0.428 -3.959 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.183 2.630 -4.331 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.833 2.878 -3.242 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.447 2.751 -6.250 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.880 4.245 -5.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.589 4.323 -5.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.868 3.711 -3.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.399 2.664 -5.190 1.00 0.00 H new ATOM 307 N ASN A 23 -9.044 1.214 -1.369 1.00 0.00 N ATOM 308 CA ASN A 23 -9.954 2.194 -0.788 1.00 0.00 C ATOM 309 C ASN A 23 -9.356 2.811 0.473 1.00 0.00 C ATOM 310 O ASN A 23 -9.637 3.962 0.806 1.00 0.00 O ATOM 311 CB ASN A 23 -11.299 1.541 -0.461 1.00 0.00 C ATOM 312 CG ASN A 23 -12.275 1.618 -1.618 1.00 0.00 C ATOM 313 OD1 ASN A 23 -13.081 2.545 -1.705 1.00 0.00 O ATOM 314 ND2 ASN A 23 -12.209 0.640 -2.515 1.00 0.00 N ATOM 0 H ASN A 23 -9.504 0.391 -1.759 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.111 2.986 -1.520 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.137 0.497 -0.194 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.734 2.029 0.411 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.842 0.638 -3.315 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.525 -0.109 -2.404 1.00 0.00 H new ATOM 321 N CYS A 24 -8.530 2.037 1.168 1.00 0.00 N ATOM 322 CA CYS A 24 -7.891 2.507 2.393 1.00 0.00 C ATOM 323 C CYS A 24 -6.401 2.180 2.389 1.00 0.00 C ATOM 324 O CYS A 24 -5.567 3.030 2.703 1.00 0.00 O ATOM 325 CB CYS A 24 -8.561 1.879 3.615 1.00 0.00 C ATOM 326 SG CYS A 24 -9.943 2.840 4.275 1.00 0.00 S ATOM 0 H CYS A 24 -8.287 1.082 0.905 1.00 0.00 H new ATOM 0 HA CYS A 24 -8.006 3.590 2.442 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.919 0.884 3.349 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.815 1.750 4.399 1.00 0.00 H new ATOM 0 HG CYS A 24 -10.445 2.226 5.305 1.00 0.00 H new ATOM 332 N LEU A 25 -6.074 0.943 2.034 1.00 0.00 N ATOM 333 CA LEU A 25 -4.684 0.501 1.991 1.00 0.00 C ATOM 334 C LEU A 25 -3.776 1.612 1.473 1.00 0.00 C ATOM 335 O LEU A 25 -2.649 1.776 1.941 1.00 0.00 O ATOM 336 CB LEU A 25 -4.549 -0.739 1.106 1.00 0.00 C ATOM 337 CG LEU A 25 -3.210 -0.908 0.387 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.110 -1.248 1.381 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.312 -1.982 -0.686 1.00 0.00 C ATOM 0 H LEU A 25 -6.752 0.228 1.772 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.377 0.249 3.006 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.721 -1.621 1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.340 -0.714 0.357 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.957 0.036 -0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.164 -1.365 0.851 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.020 -0.445 2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.357 -2.178 1.892 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.350 -2.088 -1.187 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.588 -2.931 -0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.071 -1.697 -1.415 1.00 0.00 H new ATOM 351 N LYS A 26 -4.274 2.374 0.506 1.00 0.00 N ATOM 352 CA LYS A 26 -3.511 3.472 -0.075 1.00 0.00 C ATOM 353 C LYS A 26 -2.661 4.164 0.986 1.00 0.00 C ATOM 354 O LYS A 26 -1.498 4.491 0.747 1.00 0.00 O ATOM 355 CB LYS A 26 -4.452 4.485 -0.730 1.00 0.00 C ATOM 356 CG LYS A 26 -5.509 5.031 0.214 1.00 0.00 C ATOM 357 CD LYS A 26 -6.650 5.687 -0.546 1.00 0.00 C ATOM 358 CE LYS A 26 -6.239 7.037 -1.113 1.00 0.00 C ATOM 359 NZ LYS A 26 -6.308 8.114 -0.087 1.00 0.00 N ATOM 0 H LYS A 26 -5.205 2.251 0.107 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.848 3.058 -0.835 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.863 5.314 -1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.945 4.014 -1.580 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.899 4.222 0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.055 5.757 0.889 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.972 5.033 -1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.505 5.815 0.118 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.224 6.973 -1.504 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.888 7.292 -1.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.020 9.018 -0.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.282 8.193 0.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.670 7.884 0.701 1.00 0.00 H new ATOM 373 N ARG A 27 -3.248 4.382 2.159 1.00 0.00 N ATOM 374 CA ARG A 27 -2.544 5.034 3.256 1.00 0.00 C ATOM 375 C ARG A 27 -1.242 4.306 3.576 1.00 0.00 C ATOM 376 O ARG A 27 -0.175 4.919 3.641 1.00 0.00 O ATOM 377 CB ARG A 27 -3.432 5.085 4.501 1.00 0.00 C ATOM 378 CG ARG A 27 -3.601 3.738 5.184 1.00 0.00 C ATOM 379 CD ARG A 27 -4.640 3.802 6.291 1.00 0.00 C ATOM 380 NE ARG A 27 -4.457 2.739 7.276 1.00 0.00 N ATOM 381 CZ ARG A 27 -4.911 2.806 8.523 1.00 0.00 C ATOM 382 NH1 ARG A 27 -5.572 3.878 8.934 1.00 0.00 N ATOM 383 NH2 ARG A 27 -4.704 1.798 9.361 1.00 0.00 N ATOM 0 H ARG A 27 -4.209 4.116 2.373 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.304 6.051 2.947 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.006 5.793 5.212 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.414 5.467 4.221 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.897 2.990 4.448 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.645 3.416 5.598 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.581 4.770 6.788 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.637 3.726 5.857 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.953 1.899 6.991 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.734 4.655 8.293 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.919 3.927 9.892 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.196 0.971 9.048 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.053 1.851 10.318 1.00 0.00 H new ATOM 397 N HIS A 28 -1.336 2.995 3.776 1.00 0.00 N ATOM 398 CA HIS A 28 -0.166 2.183 4.089 1.00 0.00 C ATOM 399 C HIS A 28 1.013 2.563 3.198 1.00 0.00 C ATOM 400 O HIS A 28 2.144 2.689 3.668 1.00 0.00 O ATOM 401 CB HIS A 28 -0.489 0.699 3.921 1.00 0.00 C ATOM 402 CG HIS A 28 0.705 -0.140 3.583 1.00 0.00 C ATOM 403 ND1 HIS A 28 1.225 -1.089 4.438 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.480 -0.170 2.474 1.00 0.00 C ATOM 405 CE1 HIS A 28 2.270 -1.664 3.870 1.00 0.00 C ATOM 406 NE2 HIS A 28 2.445 -1.125 2.677 1.00 0.00 N ATOM 0 H HIS A 28 -2.211 2.473 3.727 1.00 0.00 H new ATOM 0 HA HIS A 28 0.109 2.372 5.127 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.935 0.326 4.843 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.237 0.585 3.136 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.860 -1.312 5.364 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.361 0.443 1.593 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.878 -2.442 4.307 1.00 0.00 H new ATOM 414 N VAL A 29 0.741 2.743 1.910 1.00 0.00 N ATOM 415 CA VAL A 29 1.779 3.109 0.953 1.00 0.00 C ATOM 416 C VAL A 29 2.528 4.358 1.405 1.00 0.00 C ATOM 417 O VAL A 29 3.752 4.434 1.293 1.00 0.00 O ATOM 418 CB VAL A 29 1.189 3.356 -0.448 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.276 3.799 -1.415 1.00 0.00 C ATOM 420 CG2 VAL A 29 0.486 2.107 -0.958 1.00 0.00 C ATOM 0 H VAL A 29 -0.189 2.641 1.505 1.00 0.00 H new ATOM 0 HA VAL A 29 2.474 2.271 0.904 1.00 0.00 H new ATOM 0 HB VAL A 29 0.452 4.156 -0.377 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.840 3.969 -2.400 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.729 4.723 -1.055 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.039 3.024 -1.485 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.075 2.300 -1.949 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.200 1.285 -1.015 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.321 1.840 -0.276 1.00 0.00 H new ATOM 430 N ILE A 30 1.785 5.334 1.916 1.00 0.00 N ATOM 431 CA ILE A 30 2.379 6.579 2.386 1.00 0.00 C ATOM 432 C ILE A 30 3.032 6.394 3.752 1.00 0.00 C ATOM 433 O ILE A 30 4.103 6.940 4.017 1.00 0.00 O ATOM 434 CB ILE A 30 1.331 7.703 2.478 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.700 7.955 1.107 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.966 8.976 3.017 1.00 0.00 C ATOM 437 CD1 ILE A 30 -0.533 7.119 0.847 1.00 0.00 C ATOM 0 H ILE A 30 0.771 5.286 2.015 1.00 0.00 H new ATOM 0 HA ILE A 30 3.139 6.862 1.658 1.00 0.00 H new ATOM 0 HB ILE A 30 0.546 7.392 3.167 1.00 0.00 H new ATOM 0 HG12 ILE A 30 0.438 9.010 1.025 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.439 7.749 0.333 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.213 9.762 3.076 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.372 8.787 4.011 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.769 9.293 2.351 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.927 7.350 -0.143 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.273 6.062 0.896 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.289 7.342 1.600 1.00 0.00 H new ATOM 449 N GLN A 31 2.380 5.621 4.614 1.00 0.00 N ATOM 450 CA GLN A 31 2.898 5.364 5.953 1.00 0.00 C ATOM 451 C GLN A 31 4.171 4.526 5.892 1.00 0.00 C ATOM 452 O GLN A 31 5.263 5.014 6.185 1.00 0.00 O ATOM 453 CB GLN A 31 1.844 4.651 6.802 1.00 0.00 C ATOM 454 CG GLN A 31 0.576 5.464 7.007 1.00 0.00 C ATOM 455 CD GLN A 31 -0.343 4.860 8.050 1.00 0.00 C ATOM 456 OE1 GLN A 31 -0.206 3.691 8.413 1.00 0.00 O ATOM 457 NE2 GLN A 31 -1.287 5.655 8.539 1.00 0.00 N ATOM 0 H GLN A 31 1.492 5.162 4.410 1.00 0.00 H new ATOM 0 HA GLN A 31 3.137 6.323 6.413 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.586 3.705 6.327 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.274 4.412 7.775 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.843 6.477 7.307 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.042 5.542 6.060 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.364 6.617 8.210 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.935 5.304 9.244 1.00 0.00 H new ATOM 466 N LYS A 32 4.024 3.262 5.511 1.00 0.00 N ATOM 467 CA LYS A 32 5.161 2.355 5.410 1.00 0.00 C ATOM 468 C LYS A 32 6.189 2.881 4.413 1.00 0.00 C ATOM 469 O LYS A 32 7.396 2.773 4.636 1.00 0.00 O ATOM 470 CB LYS A 32 4.692 0.961 4.989 1.00 0.00 C ATOM 471 CG LYS A 32 3.967 0.205 6.088 1.00 0.00 C ATOM 472 CD LYS A 32 4.925 -0.645 6.906 1.00 0.00 C ATOM 473 CE LYS A 32 5.533 0.146 8.053 1.00 0.00 C ATOM 474 NZ LYS A 32 6.811 0.802 7.659 1.00 0.00 N ATOM 0 H LYS A 32 3.127 2.842 5.267 1.00 0.00 H new ATOM 0 HA LYS A 32 5.632 2.291 6.391 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.031 1.054 4.127 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.555 0.378 4.667 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.457 0.912 6.742 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.200 -0.432 5.648 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.396 -1.512 7.301 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.719 -1.022 6.262 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.824 0.903 8.388 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.712 -0.519 8.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.604 0.336 8.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.939 0.723 6.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.783 1.806 7.928 1.00 0.00 H new ATOM 488 N HIS A 33 5.705 3.450 3.315 1.00 0.00 N ATOM 489 CA HIS A 33 6.582 3.994 2.284 1.00 0.00 C ATOM 490 C HIS A 33 6.264 5.462 2.019 1.00 0.00 C ATOM 491 O HIS A 33 5.696 5.807 0.982 1.00 0.00 O ATOM 492 CB HIS A 33 6.447 3.189 0.992 1.00 0.00 C ATOM 493 CG HIS A 33 6.266 1.719 1.218 1.00 0.00 C ATOM 494 ND1 HIS A 33 7.288 0.889 1.626 1.00 0.00 N ATOM 495 CD2 HIS A 33 5.172 0.932 1.091 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.832 -0.345 1.739 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.550 -0.346 1.421 1.00 0.00 N ATOM 0 H HIS A 33 4.709 3.547 3.115 1.00 0.00 H new ATOM 0 HA HIS A 33 7.609 3.922 2.641 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.597 3.568 0.424 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.335 3.348 0.380 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.186 1.250 0.787 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.409 -1.207 2.040 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.940 -1.163 1.421 1.00 0.00 H new