USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 200 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 80:sc= 0.203 USER MOD Set 1.2: A 15 CYS SG : rot -44:sc= -2.79! USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.0573 K(o=-2.2,f=-8.4) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.442 K(o=-2.2,f=-8.2!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0101) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 16 SER OG : rot -51:sc= 0.602 USER MOD Single : A 17 TYR OH : rot 165:sc= -0.275 USER MOD Single : A 19 SER OG : rot 120:sc= -0.246 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.81 K(o=-0.81,f=-4.1!) USER MOD Single : A 26 ASN : amide:sc= -0.318 K(o=-0.32,f=-0.85) USER MOD Single : A 31 LYS NZ :NH3+ 159:sc= -0.035 (180deg=-0.293) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.374 -8.498 -6.376 1.00 0.00 N ATOM 89 CA PRO A 9 -8.154 -8.310 -7.813 1.00 0.00 C ATOM 90 C PRO A 9 -7.007 -7.348 -8.103 1.00 0.00 C ATOM 91 O PRO A 9 -6.105 -7.660 -8.881 1.00 0.00 O ATOM 92 CB PRO A 9 -9.481 -7.722 -8.301 1.00 0.00 C ATOM 93 CG PRO A 9 -10.065 -7.060 -7.101 1.00 0.00 C ATOM 94 CD PRO A 9 -9.633 -7.885 -5.921 1.00 0.00 C ATOM 0 HA PRO A 9 -7.876 -9.241 -8.308 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.324 -7.009 -9.110 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.141 -8.500 -8.685 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.710 -6.033 -7.010 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.152 -7.016 -7.170 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.483 -7.270 -5.034 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.377 -8.639 -5.664 1.00 0.00 H new ATOM 102 N TYR A 10 -7.048 -6.179 -7.474 1.00 0.00 N ATOM 103 CA TYR A 10 -6.012 -5.171 -7.667 1.00 0.00 C ATOM 104 C TYR A 10 -4.685 -5.633 -7.072 1.00 0.00 C ATOM 105 O TYR A 10 -4.610 -5.997 -5.898 1.00 0.00 O ATOM 106 CB TYR A 10 -6.436 -3.846 -7.030 1.00 0.00 C ATOM 107 CG TYR A 10 -7.804 -3.375 -7.467 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.952 -3.820 -6.824 1.00 0.00 C ATOM 109 CD2 TYR A 10 -7.949 -2.483 -8.523 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.205 -3.392 -7.221 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.197 -2.049 -8.925 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.322 -2.507 -8.272 1.00 0.00 C ATOM 113 OH TYR A 10 -11.567 -2.077 -8.669 1.00 0.00 O ATOM 0 H TYR A 10 -7.787 -5.906 -6.826 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.877 -5.025 -8.739 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.428 -3.955 -5.945 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.701 -3.081 -7.279 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.864 -4.512 -6.000 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.071 -2.123 -9.038 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.088 -3.749 -6.711 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.291 -1.354 -9.747 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.474 -1.456 -9.421 1.00 0.00 H new ATOM 123 N LYS A 11 -3.639 -5.613 -7.890 1.00 0.00 N ATOM 124 CA LYS A 11 -2.313 -6.027 -7.448 1.00 0.00 C ATOM 125 C LYS A 11 -1.278 -4.947 -7.746 1.00 0.00 C ATOM 126 O LYS A 11 -1.415 -4.190 -8.707 1.00 0.00 O ATOM 127 CB LYS A 11 -1.910 -7.336 -8.130 1.00 0.00 C ATOM 128 CG LYS A 11 -2.279 -8.576 -7.334 1.00 0.00 C ATOM 129 CD LYS A 11 -3.773 -8.846 -7.382 1.00 0.00 C ATOM 130 CE LYS A 11 -4.140 -9.748 -8.550 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.806 -11.173 -8.277 1.00 0.00 N ATOM 0 H LYS A 11 -3.684 -5.314 -8.864 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.350 -6.183 -6.370 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.387 -7.388 -9.109 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.833 -7.331 -8.300 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.740 -9.437 -7.730 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.964 -8.451 -6.298 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.090 -9.311 -6.448 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.312 -7.902 -7.467 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.206 -9.658 -8.757 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.613 -9.416 -9.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.613 -11.662 -9.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.965 -11.222 -7.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.607 -11.632 -7.798 1.00 0.00 H new ATOM 145 N CYS A 12 -0.241 -4.882 -6.917 1.00 0.00 N ATOM 146 CA CYS A 12 0.818 -3.896 -7.092 1.00 0.00 C ATOM 147 C CYS A 12 1.872 -4.398 -8.074 1.00 0.00 C ATOM 148 O CYS A 12 2.413 -5.495 -7.936 1.00 0.00 O ATOM 149 CB CYS A 12 1.472 -3.575 -5.746 1.00 0.00 C ATOM 150 SG CYS A 12 2.673 -2.207 -5.811 1.00 0.00 S ATOM 0 H CYS A 12 -0.112 -5.501 -6.117 1.00 0.00 H new ATOM 0 HA CYS A 12 0.371 -2.988 -7.498 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.693 -3.326 -5.026 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.975 -4.469 -5.376 1.00 0.00 H new ATOM 0 HG CYS A 12 2.039 -1.072 -5.795 1.00 0.00 H new ATOM 155 N PRO A 13 2.171 -3.576 -9.092 1.00 0.00 N ATOM 156 CA PRO A 13 3.162 -3.915 -10.117 1.00 0.00 C ATOM 157 C PRO A 13 4.586 -3.915 -9.570 1.00 0.00 C ATOM 158 O PRO A 13 5.534 -4.241 -10.283 1.00 0.00 O ATOM 159 CB PRO A 13 2.989 -2.805 -11.158 1.00 0.00 C ATOM 160 CG PRO A 13 2.428 -1.655 -10.395 1.00 0.00 C ATOM 161 CD PRO A 13 1.565 -2.254 -9.319 1.00 0.00 C ATOM 0 HA PRO A 13 3.010 -4.919 -10.514 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.940 -2.546 -11.622 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.317 -3.114 -11.959 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.224 -1.047 -9.964 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.845 -1.003 -11.045 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.573 -1.647 -8.413 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.526 -2.338 -9.637 1.00 0.00 H new ATOM 169 N GLN A 14 4.727 -3.547 -8.301 1.00 0.00 N ATOM 170 CA GLN A 14 6.035 -3.505 -7.659 1.00 0.00 C ATOM 171 C GLN A 14 6.206 -4.673 -6.694 1.00 0.00 C ATOM 172 O GLN A 14 7.093 -5.510 -6.866 1.00 0.00 O ATOM 173 CB GLN A 14 6.219 -2.181 -6.914 1.00 0.00 C ATOM 174 CG GLN A 14 5.978 -0.956 -7.782 1.00 0.00 C ATOM 175 CD GLN A 14 7.239 -0.473 -8.471 1.00 0.00 C ATOM 176 OE1 GLN A 14 8.181 -1.239 -8.675 1.00 0.00 O ATOM 177 NE2 GLN A 14 7.263 0.804 -8.835 1.00 0.00 N ATOM 0 H GLN A 14 3.952 -3.274 -7.697 1.00 0.00 H new ATOM 0 HA GLN A 14 6.795 -3.585 -8.436 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.537 -2.154 -6.064 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.231 -2.138 -6.512 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.225 -1.191 -8.534 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.574 -0.152 -7.166 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.460 1.403 -8.646 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.085 1.185 -9.304 1.00 0.00 H new ATOM 186 N CYS A 15 5.352 -4.724 -5.677 1.00 0.00 N ATOM 187 CA CYS A 15 5.409 -5.789 -4.683 1.00 0.00 C ATOM 188 C CYS A 15 4.208 -6.720 -4.815 1.00 0.00 C ATOM 189 O CYS A 15 3.371 -6.550 -5.702 1.00 0.00 O ATOM 190 CB CYS A 15 5.456 -5.197 -3.273 1.00 0.00 C ATOM 191 SG CYS A 15 3.905 -4.397 -2.750 1.00 0.00 S ATOM 0 H CYS A 15 4.612 -4.040 -5.520 1.00 0.00 H new ATOM 0 HA CYS A 15 6.316 -6.367 -4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.700 -5.990 -2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.264 -4.467 -3.224 1.00 0.00 H new ATOM 0 HG CYS A 15 3.450 -3.659 -3.718 1.00 0.00 H new ATOM 196 N SER A 16 4.129 -7.706 -3.927 1.00 0.00 N ATOM 197 CA SER A 16 3.033 -8.667 -3.946 1.00 0.00 C ATOM 198 C SER A 16 1.833 -8.138 -3.167 1.00 0.00 C ATOM 199 O SER A 16 1.074 -8.906 -2.575 1.00 0.00 O ATOM 200 CB SER A 16 3.488 -10.004 -3.357 1.00 0.00 C ATOM 201 OG SER A 16 2.500 -11.003 -3.537 1.00 0.00 O ATOM 0 H SER A 16 4.812 -7.860 -3.185 1.00 0.00 H new ATOM 0 HA SER A 16 2.733 -8.818 -4.983 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.417 -10.317 -3.833 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.699 -9.884 -2.294 1.00 0.00 H new ATOM 0 HG SER A 16 1.638 -10.673 -3.209 1.00 0.00 H new ATOM 207 N TYR A 17 1.667 -6.820 -3.170 1.00 0.00 N ATOM 208 CA TYR A 17 0.562 -6.186 -2.462 1.00 0.00 C ATOM 209 C TYR A 17 -0.712 -6.216 -3.302 1.00 0.00 C ATOM 210 O TYR A 17 -0.678 -5.984 -4.510 1.00 0.00 O ATOM 211 CB TYR A 17 0.917 -4.741 -2.107 1.00 0.00 C ATOM 212 CG TYR A 17 -0.254 -3.940 -1.586 1.00 0.00 C ATOM 213 CD1 TYR A 17 -0.572 -3.936 -0.234 1.00 0.00 C ATOM 214 CD2 TYR A 17 -1.043 -3.186 -2.447 1.00 0.00 C ATOM 215 CE1 TYR A 17 -1.642 -3.206 0.247 1.00 0.00 C ATOM 216 CE2 TYR A 17 -2.114 -2.451 -1.975 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.410 -2.465 -0.628 1.00 0.00 C ATOM 218 OH TYR A 17 -3.476 -1.735 -0.153 1.00 0.00 O ATOM 0 H TYR A 17 2.285 -6.170 -3.656 1.00 0.00 H new ATOM 0 HA TYR A 17 0.384 -6.746 -1.544 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.707 -4.744 -1.356 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.320 -4.247 -2.991 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.028 -4.514 0.454 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.815 -3.174 -3.503 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.876 -3.215 1.301 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.716 -1.869 -2.657 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.761 -1.091 -0.835 1.00 0.00 H new ATOM 228 N ALA A 18 -1.834 -6.505 -2.652 1.00 0.00 N ATOM 229 CA ALA A 18 -3.120 -6.564 -3.336 1.00 0.00 C ATOM 230 C ALA A 18 -4.229 -5.970 -2.474 1.00 0.00 C ATOM 231 O ALA A 18 -4.311 -6.243 -1.277 1.00 0.00 O ATOM 232 CB ALA A 18 -3.453 -8.000 -3.712 1.00 0.00 C ATOM 0 H ALA A 18 -1.879 -6.702 -1.652 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.046 -5.970 -4.247 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.416 -8.029 -4.222 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.680 -8.391 -4.374 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.502 -8.610 -2.810 1.00 0.00 H new ATOM 238 N SER A 19 -5.080 -5.156 -3.090 1.00 0.00 N ATOM 239 CA SER A 19 -6.181 -4.520 -2.377 1.00 0.00 C ATOM 240 C SER A 19 -7.500 -4.729 -3.116 1.00 0.00 C ATOM 241 O SER A 19 -7.516 -4.976 -4.322 1.00 0.00 O ATOM 242 CB SER A 19 -5.911 -3.023 -2.208 1.00 0.00 C ATOM 243 OG SER A 19 -7.066 -2.345 -1.747 1.00 0.00 O ATOM 0 H SER A 19 -5.028 -4.921 -4.081 1.00 0.00 H new ATOM 0 HA SER A 19 -6.258 -4.982 -1.393 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.093 -2.875 -1.503 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.592 -2.598 -3.160 1.00 0.00 H new ATOM 0 HG SER A 19 -6.873 -1.917 -0.887 1.00 0.00 H new ATOM 249 N ALA A 20 -8.604 -4.628 -2.384 1.00 0.00 N ATOM 250 CA ALA A 20 -9.927 -4.804 -2.969 1.00 0.00 C ATOM 251 C ALA A 20 -10.407 -3.521 -3.637 1.00 0.00 C ATOM 252 O ALA A 20 -11.265 -3.553 -4.520 1.00 0.00 O ATOM 253 CB ALA A 20 -10.919 -5.251 -1.905 1.00 0.00 C ATOM 0 H ALA A 20 -8.608 -4.425 -1.384 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.859 -5.577 -3.734 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.903 -5.379 -2.356 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.591 -6.198 -1.476 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.975 -4.497 -1.120 1.00 0.00 H new ATOM 259 N ILE A 21 -9.850 -2.393 -3.210 1.00 0.00 N ATOM 260 CA ILE A 21 -10.221 -1.098 -3.768 1.00 0.00 C ATOM 261 C ILE A 21 -9.052 -0.465 -4.513 1.00 0.00 C ATOM 262 O ILE A 21 -7.930 -0.419 -4.007 1.00 0.00 O ATOM 263 CB ILE A 21 -10.703 -0.130 -2.672 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.928 -0.703 -1.957 1.00 0.00 C ATOM 265 CG2 ILE A 21 -11.021 1.232 -3.271 1.00 0.00 C ATOM 266 CD1 ILE A 21 -12.162 -0.106 -0.587 1.00 0.00 C ATOM 0 H ILE A 21 -9.140 -2.349 -2.479 1.00 0.00 H new ATOM 0 HA ILE A 21 -11.038 -1.278 -4.467 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.904 -0.006 -1.941 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.811 -0.534 -2.574 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.810 -1.782 -1.859 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.360 1.905 -2.484 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.126 1.642 -3.738 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.805 1.126 -4.021 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -13.047 -0.559 -0.139 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -11.296 -0.298 0.046 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.312 0.970 -0.680 1.00 0.00 H new ATOM 278 N LYS A 22 -9.320 0.025 -5.719 1.00 0.00 N ATOM 279 CA LYS A 22 -8.292 0.660 -6.534 1.00 0.00 C ATOM 280 C LYS A 22 -7.655 1.831 -5.792 1.00 0.00 C ATOM 281 O LYS A 22 -6.443 1.862 -5.586 1.00 0.00 O ATOM 282 CB LYS A 22 -8.888 1.145 -7.858 1.00 0.00 C ATOM 283 CG LYS A 22 -7.932 1.988 -8.683 1.00 0.00 C ATOM 284 CD LYS A 22 -6.852 1.136 -9.329 1.00 0.00 C ATOM 285 CE LYS A 22 -7.276 0.647 -10.705 1.00 0.00 C ATOM 286 NZ LYS A 22 -6.231 -0.205 -11.337 1.00 0.00 N ATOM 0 H LYS A 22 -10.242 -0.006 -6.154 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.519 -0.080 -6.740 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.197 0.281 -8.446 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.786 1.727 -7.651 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.488 2.519 -9.455 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.469 2.743 -8.047 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.933 1.716 -9.415 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.631 0.281 -8.690 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.203 0.081 -10.619 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.484 1.503 -11.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.558 -0.518 -12.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.353 0.343 -11.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.051 -1.036 -10.738 1.00 0.00 H new ATOM 300 N ALA A 23 -8.482 2.792 -5.392 1.00 0.00 N ATOM 301 CA ALA A 23 -8.000 3.963 -4.670 1.00 0.00 C ATOM 302 C ALA A 23 -6.931 3.579 -3.653 1.00 0.00 C ATOM 303 O ALA A 23 -5.897 4.237 -3.546 1.00 0.00 O ATOM 304 CB ALA A 23 -9.157 4.671 -3.981 1.00 0.00 C ATOM 0 H ALA A 23 -9.489 2.782 -5.556 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.549 4.644 -5.392 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.783 5.544 -3.446 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.886 4.988 -4.727 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.633 3.989 -3.276 1.00 0.00 H new ATOM 310 N ASN A 24 -7.188 2.509 -2.907 1.00 0.00 N ATOM 311 CA ASN A 24 -6.247 2.039 -1.896 1.00 0.00 C ATOM 312 C ASN A 24 -4.886 1.740 -2.517 1.00 0.00 C ATOM 313 O ASN A 24 -3.852 2.179 -2.014 1.00 0.00 O ATOM 314 CB ASN A 24 -6.792 0.786 -1.207 1.00 0.00 C ATOM 315 CG ASN A 24 -8.033 1.073 -0.384 1.00 0.00 C ATOM 316 OD1 ASN A 24 -8.898 1.848 -0.793 1.00 0.00 O ATOM 317 ND2 ASN A 24 -8.126 0.447 0.784 1.00 0.00 N ATOM 0 H ASN A 24 -8.039 1.952 -2.983 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.123 2.829 -1.155 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.025 0.033 -1.960 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.021 0.365 -0.562 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.938 0.600 1.382 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.385 -0.187 1.083 1.00 0.00 H new ATOM 324 N LEU A 25 -4.895 0.990 -3.614 1.00 0.00 N ATOM 325 CA LEU A 25 -3.661 0.633 -4.306 1.00 0.00 C ATOM 326 C LEU A 25 -2.920 1.879 -4.777 1.00 0.00 C ATOM 327 O LEU A 25 -1.715 2.013 -4.570 1.00 0.00 O ATOM 328 CB LEU A 25 -3.967 -0.275 -5.499 1.00 0.00 C ATOM 329 CG LEU A 25 -2.829 -0.472 -6.501 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.594 -1.024 -5.806 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.266 -1.395 -7.629 1.00 0.00 C ATOM 0 H LEU A 25 -5.742 0.618 -4.043 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.022 0.098 -3.604 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.263 -1.253 -5.119 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.826 0.134 -6.031 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.576 0.498 -6.929 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.795 -1.157 -6.535 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.268 -0.326 -5.035 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.832 -1.985 -5.349 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.444 -1.524 -8.333 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.547 -2.364 -7.218 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.121 -0.959 -8.146 1.00 0.00 H new ATOM 343 N ASN A 26 -3.650 2.791 -5.411 1.00 0.00 N ATOM 344 CA ASN A 26 -3.062 4.029 -5.911 1.00 0.00 C ATOM 345 C ASN A 26 -2.157 4.665 -4.860 1.00 0.00 C ATOM 346 O ASN A 26 -0.987 4.944 -5.119 1.00 0.00 O ATOM 347 CB ASN A 26 -4.161 5.013 -6.316 1.00 0.00 C ATOM 348 CG ASN A 26 -3.735 6.458 -6.144 1.00 0.00 C ATOM 349 OD1 ASN A 26 -2.649 6.852 -6.569 1.00 0.00 O ATOM 350 ND2 ASN A 26 -4.592 7.257 -5.519 1.00 0.00 N ATOM 0 H ASN A 26 -4.650 2.696 -5.591 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.459 3.788 -6.786 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.435 4.839 -7.357 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.052 4.826 -5.716 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.361 8.240 -5.375 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.482 6.888 -5.183 1.00 0.00 H new ATOM 357 N VAL A 27 -2.708 4.890 -3.671 1.00 0.00 N ATOM 358 CA VAL A 27 -1.951 5.491 -2.579 1.00 0.00 C ATOM 359 C VAL A 27 -0.739 4.640 -2.217 1.00 0.00 C ATOM 360 O VAL A 27 0.357 5.160 -2.003 1.00 0.00 O ATOM 361 CB VAL A 27 -2.826 5.678 -1.326 1.00 0.00 C ATOM 362 CG1 VAL A 27 -1.984 6.156 -0.153 1.00 0.00 C ATOM 363 CG2 VAL A 27 -3.962 6.649 -1.609 1.00 0.00 C ATOM 0 H VAL A 27 -3.676 4.665 -3.440 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.615 6.468 -2.927 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.261 4.714 -1.061 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.620 6.283 0.723 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.210 5.420 0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.518 7.109 -0.404 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.570 6.769 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.551 7.615 -1.900 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.581 6.259 -2.417 1.00 0.00 H new ATOM 373 N HIS A 28 -0.943 3.328 -2.151 1.00 0.00 N ATOM 374 CA HIS A 28 0.134 2.403 -1.815 1.00 0.00 C ATOM 375 C HIS A 28 1.356 2.649 -2.696 1.00 0.00 C ATOM 376 O HIS A 28 2.491 2.646 -2.217 1.00 0.00 O ATOM 377 CB HIS A 28 -0.339 0.958 -1.972 1.00 0.00 C ATOM 378 CG HIS A 28 0.771 -0.046 -1.910 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.262 -0.553 -0.726 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.486 -0.638 -2.896 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.231 -1.413 -0.985 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.387 -1.482 -2.295 1.00 0.00 N ATOM 0 H HIS A 28 -1.843 2.882 -2.326 1.00 0.00 H new ATOM 0 HA HIS A 28 0.416 2.574 -0.776 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.064 0.735 -1.189 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.858 0.856 -2.925 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.929 -0.303 0.205 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.369 -0.476 -3.957 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.799 -1.965 -0.251 1.00 0.00 H new ATOM 390 N LEU A 29 1.116 2.862 -3.985 1.00 0.00 N ATOM 391 CA LEU A 29 2.197 3.110 -4.934 1.00 0.00 C ATOM 392 C LEU A 29 2.902 4.427 -4.625 1.00 0.00 C ATOM 393 O LEU A 29 4.131 4.500 -4.626 1.00 0.00 O ATOM 394 CB LEU A 29 1.652 3.133 -6.363 1.00 0.00 C ATOM 395 CG LEU A 29 1.102 1.808 -6.893 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.032 2.056 -7.876 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.209 0.995 -7.547 1.00 0.00 C ATOM 0 H LEU A 29 0.183 2.868 -4.397 1.00 0.00 H new ATOM 0 HA LEU A 29 2.922 2.301 -4.841 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.860 3.880 -6.416 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.448 3.465 -7.029 1.00 0.00 H new ATOM 0 HG LEU A 29 0.708 1.237 -6.052 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.411 1.102 -8.243 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.835 2.597 -7.376 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.336 2.647 -8.715 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.800 0.056 -7.918 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.633 1.560 -8.377 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.989 0.787 -6.814 1.00 0.00 H new ATOM 409 N ARG A 30 2.115 5.464 -4.358 1.00 0.00 N ATOM 410 CA ARG A 30 2.664 6.779 -4.046 1.00 0.00 C ATOM 411 C ARG A 30 3.896 6.655 -3.154 1.00 0.00 C ATOM 412 O ARG A 30 4.760 7.533 -3.145 1.00 0.00 O ATOM 413 CB ARG A 30 1.608 7.645 -3.357 1.00 0.00 C ATOM 414 CG ARG A 30 0.317 7.776 -4.149 1.00 0.00 C ATOM 415 CD ARG A 30 -0.650 8.742 -3.482 1.00 0.00 C ATOM 416 NE ARG A 30 -0.609 8.639 -2.025 1.00 0.00 N ATOM 417 CZ ARG A 30 -0.965 9.624 -1.209 1.00 0.00 C ATOM 418 NH1 ARG A 30 -1.387 10.780 -1.703 1.00 0.00 N ATOM 419 NH2 ARG A 30 -0.900 9.454 0.106 1.00 0.00 N ATOM 0 H ARG A 30 1.096 5.420 -4.351 1.00 0.00 H new ATOM 0 HA ARG A 30 2.960 7.254 -4.982 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.383 7.219 -2.379 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.021 8.639 -3.185 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.541 8.122 -5.158 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.153 6.797 -4.245 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.407 9.762 -3.780 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.663 8.540 -3.831 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.289 7.763 -1.612 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.439 10.915 -2.713 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.660 11.535 -1.073 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.576 8.566 0.490 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.174 10.211 0.732 1.00 0.00 H new ATOM 433 N LYS A 31 3.972 5.560 -2.406 1.00 0.00 N ATOM 434 CA LYS A 31 5.098 5.320 -1.511 1.00 0.00 C ATOM 435 C LYS A 31 6.230 4.604 -2.241 1.00 0.00 C ATOM 436 O LYS A 31 7.406 4.889 -2.015 1.00 0.00 O ATOM 437 CB LYS A 31 4.650 4.491 -0.305 1.00 0.00 C ATOM 438 CG LYS A 31 3.464 5.086 0.435 1.00 0.00 C ATOM 439 CD LYS A 31 2.628 4.008 1.104 1.00 0.00 C ATOM 440 CE LYS A 31 3.108 3.729 2.520 1.00 0.00 C ATOM 441 NZ LYS A 31 2.823 4.867 3.438 1.00 0.00 N ATOM 0 H LYS A 31 3.266 4.824 -2.402 1.00 0.00 H new ATOM 0 HA LYS A 31 5.466 6.285 -1.164 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.391 3.487 -0.641 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.486 4.390 0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.819 5.791 1.186 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.844 5.649 -0.262 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.583 4.318 1.127 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.675 3.092 0.515 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.623 2.829 2.897 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.180 3.532 2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.826 4.529 4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.553 5.599 3.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.891 5.269 3.213 1.00 0.00 H new ATOM 455 N HIS A 32 5.867 3.675 -3.120 1.00 0.00 N ATOM 456 CA HIS A 32 6.853 2.919 -3.885 1.00 0.00 C ATOM 457 C HIS A 32 7.729 3.854 -4.713 1.00 0.00 C ATOM 458 O HIS A 32 8.954 3.723 -4.730 1.00 0.00 O ATOM 459 CB HIS A 32 6.157 1.911 -4.799 1.00 0.00 C ATOM 460 CG HIS A 32 5.948 0.571 -4.163 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.969 -0.157 -3.588 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.827 -0.173 -4.011 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.486 -1.290 -3.112 1.00 0.00 C ATOM 464 NE2 HIS A 32 5.188 -1.324 -3.356 1.00 0.00 N ATOM 0 H HIS A 32 4.898 3.428 -3.320 1.00 0.00 H new ATOM 0 HA HIS A 32 7.488 2.381 -3.182 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.191 2.315 -5.103 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.749 1.785 -5.705 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.834 0.090 -4.343 1.00 0.00 H new ATOM 0 HE1 HIS A 32 7.055 -2.058 -2.609 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.556 -2.083 -3.099 1.00 0.00 H new ATOM 472 N THR A 33 7.094 4.798 -5.401 1.00 0.00 N ATOM 473 CA THR A 33 7.815 5.753 -6.233 1.00 0.00 C ATOM 474 C THR A 33 8.437 6.859 -5.389 1.00 0.00 C ATOM 475 O THR A 33 7.890 7.956 -5.285 1.00 0.00 O ATOM 476 CB THR A 33 6.891 6.387 -7.290 1.00 0.00 C ATOM 477 OG1 THR A 33 7.631 7.311 -8.097 1.00 0.00 O ATOM 478 CG2 THR A 33 5.725 7.105 -6.628 1.00 0.00 C ATOM 0 H THR A 33 6.081 4.921 -5.398 1.00 0.00 H new ATOM 0 HA THR A 33 8.605 5.198 -6.738 1.00 0.00 H new ATOM 0 HB THR A 33 6.496 5.590 -7.920 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.037 7.709 -8.767 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.086 7.545 -7.394 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.147 6.393 -6.038 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.105 7.892 -5.977 1.00 0.00 H new