USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 9 LYS NZ :NH3+ -171:sc= 1.03 (180deg=-0.353) USER MOD Set 1.2: A 21 THR OG1 : rot 180:sc= 1.01 USER MOD Set 2.1: A 13 CYS SG : rot 100:sc= 0.196 USER MOD Set 2.2: A 16 CYS SG : rot -29:sc= -0.782 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -3.36! C(o=-7.6!,f=-13!) USER MOD Set 2.4: A 33 HIS :FLIP no HD1:sc= -3.63! F(o=-8.7,f=-7.6!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.0502 K(o=-0.05,f=-0.87) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0221 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 30 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00187) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.009 -0.273 -5.454 1.00 0.00 N ATOM 82 CA LYS A 9 -10.405 0.975 -5.004 1.00 0.00 C ATOM 83 C LYS A 9 -9.812 1.747 -6.179 1.00 0.00 C ATOM 84 O LYS A 9 -8.875 1.297 -6.839 1.00 0.00 O ATOM 85 CB LYS A 9 -9.318 0.694 -3.964 1.00 0.00 C ATOM 86 CG LYS A 9 -9.853 0.545 -2.550 1.00 0.00 C ATOM 87 CD LYS A 9 -8.975 -0.373 -1.716 1.00 0.00 C ATOM 88 CE LYS A 9 -9.605 -0.669 -0.364 1.00 0.00 C ATOM 89 NZ LYS A 9 -9.423 0.458 0.592 1.00 0.00 N ATOM 0 HA LYS A 9 -11.186 1.584 -4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.789 -0.218 -4.241 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.589 1.504 -3.984 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.910 1.525 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.868 0.148 -2.584 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.809 -1.307 -2.253 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.999 0.089 -1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.669 -0.866 -0.495 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.162 -1.574 0.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.728 0.161 1.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.420 0.730 0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.994 1.271 0.283 1.00 0.00 H new ATOM 103 N PRO A 10 -10.367 2.938 -6.446 1.00 0.00 N ATOM 104 CA PRO A 10 -9.907 3.798 -7.540 1.00 0.00 C ATOM 105 C PRO A 10 -8.528 4.391 -7.271 1.00 0.00 C ATOM 106 O PRO A 10 -8.027 5.201 -8.052 1.00 0.00 O ATOM 107 CB PRO A 10 -10.964 4.904 -7.591 1.00 0.00 C ATOM 108 CG PRO A 10 -11.529 4.951 -6.213 1.00 0.00 C ATOM 109 CD PRO A 10 -11.486 3.538 -5.700 1.00 0.00 C ATOM 0 HA PRO A 10 -9.802 3.247 -8.474 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.523 5.861 -7.871 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.735 4.681 -8.328 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.947 5.616 -5.575 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.550 5.332 -6.223 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.315 3.506 -4.624 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.422 3.013 -5.889 1.00 0.00 H new ATOM 117 N TYR A 11 -7.920 3.983 -6.163 1.00 0.00 N ATOM 118 CA TYR A 11 -6.599 4.476 -5.791 1.00 0.00 C ATOM 119 C TYR A 11 -5.671 3.322 -5.423 1.00 0.00 C ATOM 120 O TYR A 11 -5.853 2.667 -4.398 1.00 0.00 O ATOM 121 CB TYR A 11 -6.708 5.451 -4.617 1.00 0.00 C ATOM 122 CG TYR A 11 -7.632 6.618 -4.883 1.00 0.00 C ATOM 123 CD1 TYR A 11 -9.000 6.510 -4.667 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.136 7.829 -5.350 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.848 7.573 -4.910 1.00 0.00 C ATOM 126 CE2 TYR A 11 -7.976 8.899 -5.594 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.331 8.765 -5.373 1.00 0.00 C ATOM 128 OH TYR A 11 -10.173 9.827 -5.614 1.00 0.00 O ATOM 0 H TYR A 11 -8.320 3.312 -5.507 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.178 4.998 -6.651 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.062 4.911 -3.739 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.715 5.832 -4.378 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.408 5.579 -4.303 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.076 7.936 -5.525 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.909 7.471 -4.738 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.574 9.834 -5.955 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.651 10.592 -5.935 1.00 0.00 H new ATOM 138 N SER A 12 -4.674 3.081 -6.269 1.00 0.00 N ATOM 139 CA SER A 12 -3.718 2.005 -6.037 1.00 0.00 C ATOM 140 C SER A 12 -2.286 2.504 -6.206 1.00 0.00 C ATOM 141 O SER A 12 -2.041 3.507 -6.878 1.00 0.00 O ATOM 142 CB SER A 12 -3.982 0.843 -6.996 1.00 0.00 C ATOM 143 OG SER A 12 -3.957 1.279 -8.344 1.00 0.00 O ATOM 0 H SER A 12 -4.508 3.617 -7.121 1.00 0.00 H new ATOM 0 HA SER A 12 -3.844 1.656 -5.012 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.231 0.067 -6.847 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.951 0.396 -6.773 1.00 0.00 H new ATOM 0 HG SER A 12 -4.127 0.518 -8.937 1.00 0.00 H new ATOM 149 N CYS A 13 -1.343 1.797 -5.593 1.00 0.00 N ATOM 150 CA CYS A 13 0.065 2.166 -5.674 1.00 0.00 C ATOM 151 C CYS A 13 0.714 1.564 -6.916 1.00 0.00 C ATOM 152 O CYS A 13 0.218 0.588 -7.477 1.00 0.00 O ATOM 153 CB CYS A 13 0.808 1.702 -4.420 1.00 0.00 C ATOM 154 SG CYS A 13 2.614 1.930 -4.499 1.00 0.00 S ATOM 0 H CYS A 13 -1.529 0.964 -5.034 1.00 0.00 H new ATOM 0 HA CYS A 13 0.127 3.252 -5.744 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.421 2.247 -3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.593 0.647 -4.253 1.00 0.00 H new ATOM 0 HG CYS A 13 2.945 3.005 -3.847 1.00 0.00 H new ATOM 159 N ASN A 14 1.828 2.153 -7.339 1.00 0.00 N ATOM 160 CA ASN A 14 2.546 1.675 -8.515 1.00 0.00 C ATOM 161 C ASN A 14 3.954 1.217 -8.144 1.00 0.00 C ATOM 162 O ASN A 14 4.495 0.292 -8.748 1.00 0.00 O ATOM 163 CB ASN A 14 2.618 2.774 -9.577 1.00 0.00 C ATOM 164 CG ASN A 14 1.309 3.526 -9.720 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.230 2.949 -9.584 1.00 0.00 O ATOM 166 ND2 ASN A 14 1.398 4.822 -9.996 1.00 0.00 N ATOM 0 H ASN A 14 2.253 2.962 -6.885 1.00 0.00 H new ATOM 0 HA ASN A 14 2.001 0.823 -8.921 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.410 3.476 -9.317 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.886 2.332 -10.536 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.551 5.380 -10.104 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.313 5.260 -10.100 1.00 0.00 H new ATOM 173 N GLU A 15 4.540 1.873 -7.147 1.00 0.00 N ATOM 174 CA GLU A 15 5.884 1.533 -6.696 1.00 0.00 C ATOM 175 C GLU A 15 5.937 0.101 -6.172 1.00 0.00 C ATOM 176 O GLU A 15 6.499 -0.787 -6.812 1.00 0.00 O ATOM 177 CB GLU A 15 6.341 2.505 -5.606 1.00 0.00 C ATOM 178 CG GLU A 15 6.093 3.964 -5.949 1.00 0.00 C ATOM 179 CD GLU A 15 7.301 4.629 -6.580 1.00 0.00 C ATOM 180 OE1 GLU A 15 7.490 4.474 -7.805 1.00 0.00 O ATOM 181 OE2 GLU A 15 8.057 5.303 -5.850 1.00 0.00 O ATOM 0 H GLU A 15 4.105 2.642 -6.637 1.00 0.00 H new ATOM 0 HA GLU A 15 6.557 1.613 -7.550 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.823 2.266 -4.677 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.406 2.359 -5.424 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.246 4.034 -6.632 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.817 4.504 -5.043 1.00 0.00 H new ATOM 188 N CYS A 16 5.346 -0.116 -5.001 1.00 0.00 N ATOM 189 CA CYS A 16 5.325 -1.438 -4.388 1.00 0.00 C ATOM 190 C CYS A 16 3.985 -2.127 -4.627 1.00 0.00 C ATOM 191 O CYS A 16 3.849 -3.332 -4.418 1.00 0.00 O ATOM 192 CB CYS A 16 5.595 -1.331 -2.885 1.00 0.00 C ATOM 193 SG CYS A 16 4.213 -0.625 -1.931 1.00 0.00 S ATOM 0 H CYS A 16 4.875 0.608 -4.458 1.00 0.00 H new ATOM 0 HA CYS A 16 6.110 -2.038 -4.850 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.822 -2.324 -2.496 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.482 -0.717 -2.729 1.00 0.00 H new ATOM 0 HG CYS A 16 3.533 0.185 -2.687 1.00 0.00 H new ATOM 198 N GLY A 17 2.998 -1.353 -5.068 1.00 0.00 N ATOM 199 CA GLY A 17 1.682 -1.907 -5.329 1.00 0.00 C ATOM 200 C GLY A 17 0.801 -1.914 -4.095 1.00 0.00 C ATOM 201 O GLY A 17 1.197 -2.417 -3.043 1.00 0.00 O ATOM 0 H GLY A 17 3.086 -0.353 -5.249 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.197 -1.328 -6.115 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.787 -2.926 -5.702 1.00 0.00 H new ATOM 205 N LYS A 18 -0.397 -1.354 -4.221 1.00 0.00 N ATOM 206 CA LYS A 18 -1.337 -1.297 -3.108 1.00 0.00 C ATOM 207 C LYS A 18 -2.675 -0.716 -3.555 1.00 0.00 C ATOM 208 O LYS A 18 -2.816 -0.260 -4.689 1.00 0.00 O ATOM 209 CB LYS A 18 -0.759 -0.456 -1.968 1.00 0.00 C ATOM 210 CG LYS A 18 -1.541 -0.571 -0.671 1.00 0.00 C ATOM 211 CD LYS A 18 -0.647 -0.363 0.540 1.00 0.00 C ATOM 212 CE LYS A 18 -1.458 -0.269 1.823 1.00 0.00 C ATOM 213 NZ LYS A 18 -1.800 -1.614 2.363 1.00 0.00 N ATOM 0 H LYS A 18 -0.740 -0.933 -5.084 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.503 -2.314 -2.753 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.272 -0.761 -1.789 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.733 0.589 -2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.344 0.166 -0.663 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.010 -1.553 -0.614 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.062 -1.188 0.616 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.063 0.548 0.410 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.893 0.289 2.570 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.374 0.290 1.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.353 -1.507 3.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.361 -2.138 1.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.926 -2.138 2.568 1.00 0.00 H new ATOM 227 N ALA A 19 -3.653 -0.735 -2.656 1.00 0.00 N ATOM 228 CA ALA A 19 -4.978 -0.207 -2.957 1.00 0.00 C ATOM 229 C ALA A 19 -5.466 0.717 -1.846 1.00 0.00 C ATOM 230 O ALA A 19 -5.036 0.605 -0.698 1.00 0.00 O ATOM 231 CB ALA A 19 -5.964 -1.346 -3.169 1.00 0.00 C ATOM 0 H ALA A 19 -3.553 -1.110 -1.713 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.910 0.376 -3.875 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.949 -0.937 -3.393 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.630 -1.966 -4.001 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.020 -1.952 -2.265 1.00 0.00 H new ATOM 237 N PHE A 20 -6.365 1.631 -2.196 1.00 0.00 N ATOM 238 CA PHE A 20 -6.909 2.577 -1.229 1.00 0.00 C ATOM 239 C PHE A 20 -8.240 3.145 -1.714 1.00 0.00 C ATOM 240 O PHE A 20 -8.418 3.413 -2.903 1.00 0.00 O ATOM 241 CB PHE A 20 -5.917 3.714 -0.981 1.00 0.00 C ATOM 242 CG PHE A 20 -4.604 3.252 -0.415 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.433 3.120 0.954 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.542 2.949 -1.251 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.226 2.695 1.477 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.333 2.523 -0.734 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.176 2.395 0.632 1.00 0.00 C ATOM 0 H PHE A 20 -6.732 1.737 -3.142 1.00 0.00 H new ATOM 0 HA PHE A 20 -7.080 2.044 -0.294 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.735 4.238 -1.920 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.365 4.434 -0.296 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.252 3.352 1.619 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.660 3.047 -2.320 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.104 2.598 2.546 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.513 2.291 -1.397 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.233 2.061 1.039 1.00 0.00 H new ATOM 257 N THR A 21 -9.173 3.327 -0.784 1.00 0.00 N ATOM 258 CA THR A 21 -10.488 3.861 -1.116 1.00 0.00 C ATOM 259 C THR A 21 -10.433 5.370 -1.321 1.00 0.00 C ATOM 260 O THR A 21 -11.116 5.914 -2.189 1.00 0.00 O ATOM 261 CB THR A 21 -11.518 3.542 -0.015 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.419 2.164 0.364 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.931 3.841 -0.493 1.00 0.00 C ATOM 0 H THR A 21 -9.042 3.112 0.205 1.00 0.00 H new ATOM 0 HA THR A 21 -10.798 3.382 -2.045 1.00 0.00 H new ATOM 0 HB THR A 21 -11.302 4.172 0.848 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.075 1.970 1.065 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.641 3.608 0.301 1.00 0.00 H new ATOM 0 HG22 THR A 21 -13.011 4.896 -0.753 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.155 3.233 -1.370 1.00 0.00 H new ATOM 271 N PHE A 22 -9.614 6.042 -0.519 1.00 0.00 N ATOM 272 CA PHE A 22 -9.470 7.490 -0.613 1.00 0.00 C ATOM 273 C PHE A 22 -8.090 7.866 -1.144 1.00 0.00 C ATOM 274 O PHE A 22 -7.123 7.123 -0.973 1.00 0.00 O ATOM 275 CB PHE A 22 -9.695 8.137 0.756 1.00 0.00 C ATOM 276 CG PHE A 22 -11.144 8.357 1.084 1.00 0.00 C ATOM 277 CD1 PHE A 22 -11.866 9.358 0.454 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.784 7.564 2.022 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.200 9.563 0.753 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.117 7.764 2.325 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.826 8.765 1.691 1.00 0.00 C ATOM 0 H PHE A 22 -9.040 5.607 0.203 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.222 7.860 -1.310 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.248 7.506 1.525 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.174 9.094 0.787 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.381 9.985 -0.279 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.235 6.780 2.522 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -13.752 10.346 0.254 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.604 7.138 3.058 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.868 8.924 1.928 1.00 0.00 H new ATOM 291 N LYS A 23 -8.006 9.024 -1.791 1.00 0.00 N ATOM 292 CA LYS A 23 -6.746 9.500 -2.348 1.00 0.00 C ATOM 293 C LYS A 23 -5.710 9.710 -1.249 1.00 0.00 C ATOM 294 O LYS A 23 -4.652 9.080 -1.252 1.00 0.00 O ATOM 295 CB LYS A 23 -6.965 10.808 -3.113 1.00 0.00 C ATOM 296 CG LYS A 23 -5.697 11.369 -3.734 1.00 0.00 C ATOM 297 CD LYS A 23 -5.998 12.168 -4.990 1.00 0.00 C ATOM 298 CE LYS A 23 -4.790 12.235 -5.912 1.00 0.00 C ATOM 299 NZ LYS A 23 -4.756 11.092 -6.866 1.00 0.00 N ATOM 0 H LYS A 23 -8.797 9.650 -1.942 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.372 8.741 -3.036 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.701 10.640 -3.899 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.386 11.550 -2.435 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.187 12.005 -3.011 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.017 10.552 -3.976 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.836 11.714 -5.519 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.304 13.178 -4.716 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.810 13.172 -6.469 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.878 12.237 -5.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.918 11.174 -7.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.712 10.198 -6.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.614 11.104 -7.453 1.00 0.00 H new ATOM 313 N SER A 24 -6.021 10.597 -0.309 1.00 0.00 N ATOM 314 CA SER A 24 -5.116 10.890 0.796 1.00 0.00 C ATOM 315 C SER A 24 -4.432 9.619 1.290 1.00 0.00 C ATOM 316 O SER A 24 -3.214 9.584 1.463 1.00 0.00 O ATOM 317 CB SER A 24 -5.877 11.554 1.945 1.00 0.00 C ATOM 318 OG SER A 24 -6.943 10.733 2.391 1.00 0.00 O ATOM 0 H SER A 24 -6.893 11.125 -0.291 1.00 0.00 H new ATOM 0 HA SER A 24 -4.350 11.576 0.434 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.195 11.751 2.772 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.268 12.518 1.618 1.00 0.00 H new ATOM 0 HG SER A 24 -7.413 11.178 3.127 1.00 0.00 H new ATOM 324 N GLN A 25 -5.226 8.577 1.516 1.00 0.00 N ATOM 325 CA GLN A 25 -4.699 7.304 1.992 1.00 0.00 C ATOM 326 C GLN A 25 -3.571 6.811 1.091 1.00 0.00 C ATOM 327 O GLN A 25 -2.571 6.273 1.568 1.00 0.00 O ATOM 328 CB GLN A 25 -5.812 6.257 2.054 1.00 0.00 C ATOM 329 CG GLN A 25 -6.936 6.620 3.012 1.00 0.00 C ATOM 330 CD GLN A 25 -7.868 5.457 3.285 1.00 0.00 C ATOM 331 OE1 GLN A 25 -8.092 4.609 2.420 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.418 5.409 4.493 1.00 0.00 N ATOM 0 H GLN A 25 -6.236 8.590 1.377 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.299 7.458 2.994 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.227 6.120 1.055 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.384 5.301 2.355 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.509 6.967 3.953 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.508 7.450 2.597 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.205 6.133 5.180 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.054 4.649 4.734 1.00 0.00 H new ATOM 341 N LEU A 26 -3.739 6.998 -0.214 1.00 0.00 N ATOM 342 CA LEU A 26 -2.735 6.572 -1.183 1.00 0.00 C ATOM 343 C LEU A 26 -1.524 7.500 -1.156 1.00 0.00 C ATOM 344 O LEU A 26 -0.389 7.061 -1.343 1.00 0.00 O ATOM 345 CB LEU A 26 -3.336 6.540 -2.589 1.00 0.00 C ATOM 346 CG LEU A 26 -2.352 6.299 -3.734 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.616 4.983 -3.538 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.078 6.312 -5.072 1.00 0.00 C ATOM 0 H LEU A 26 -4.560 7.441 -0.625 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.407 5.569 -0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.096 5.760 -2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.844 7.488 -2.767 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.618 7.105 -3.733 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.920 4.829 -4.363 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.064 5.011 -2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.335 4.164 -3.512 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.363 6.139 -5.876 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.834 5.527 -5.084 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.558 7.280 -5.216 1.00 0.00 H new ATOM 360 N ILE A 27 -1.775 8.784 -0.921 1.00 0.00 N ATOM 361 CA ILE A 27 -0.705 9.773 -0.867 1.00 0.00 C ATOM 362 C ILE A 27 0.242 9.495 0.295 1.00 0.00 C ATOM 363 O ILE A 27 1.460 9.610 0.159 1.00 0.00 O ATOM 364 CB ILE A 27 -1.265 11.201 -0.728 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.456 11.399 -1.668 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.179 12.226 -1.017 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.167 11.006 -3.100 1.00 0.00 C ATOM 0 H ILE A 27 -2.709 9.163 -0.765 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.157 9.696 -1.806 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.608 11.343 0.297 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.299 10.813 -1.302 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.760 12.445 -1.641 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.590 13.230 -0.915 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.641 12.096 -0.311 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.191 12.087 -2.033 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.055 11.173 -3.709 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.345 11.610 -3.484 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.892 9.952 -3.140 1.00 0.00 H new ATOM 379 N VAL A 28 -0.326 9.126 1.439 1.00 0.00 N ATOM 380 CA VAL A 28 0.467 8.828 2.626 1.00 0.00 C ATOM 381 C VAL A 28 1.327 7.587 2.415 1.00 0.00 C ATOM 382 O VAL A 28 2.500 7.559 2.790 1.00 0.00 O ATOM 383 CB VAL A 28 -0.428 8.615 3.861 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.420 8.346 5.095 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.332 9.819 4.077 1.00 0.00 C ATOM 0 H VAL A 28 -1.333 9.026 1.569 1.00 0.00 H new ATOM 0 HA VAL A 28 1.113 9.689 2.799 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.058 7.743 3.686 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.230 8.198 5.958 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.021 7.451 4.935 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.077 9.196 5.277 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.958 9.652 4.954 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.722 10.709 4.231 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.965 9.960 3.201 1.00 0.00 H new ATOM 395 N HIS A 29 0.737 6.561 1.810 1.00 0.00 N ATOM 396 CA HIS A 29 1.450 5.315 1.547 1.00 0.00 C ATOM 397 C HIS A 29 2.504 5.511 0.461 1.00 0.00 C ATOM 398 O HIS A 29 3.532 4.834 0.449 1.00 0.00 O ATOM 399 CB HIS A 29 0.468 4.220 1.130 1.00 0.00 C ATOM 400 CG HIS A 29 1.095 3.135 0.309 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.667 2.009 0.861 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.236 3.008 -1.031 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.135 1.237 -0.103 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.886 1.821 -1.262 1.00 0.00 N ATOM 0 H HIS A 29 -0.232 6.567 1.493 1.00 0.00 H new ATOM 0 HA HIS A 29 1.953 5.011 2.465 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.027 3.779 2.024 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.346 4.670 0.562 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.900 3.710 -1.780 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.636 0.290 0.033 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.136 1.450 -2.179 1.00 0.00 H new ATOM 412 N LYS A 30 2.241 6.442 -0.450 1.00 0.00 N ATOM 413 CA LYS A 30 3.166 6.729 -1.540 1.00 0.00 C ATOM 414 C LYS A 30 4.408 7.449 -1.025 1.00 0.00 C ATOM 415 O LYS A 30 5.471 7.391 -1.641 1.00 0.00 O ATOM 416 CB LYS A 30 2.478 7.579 -2.610 1.00 0.00 C ATOM 417 CG LYS A 30 1.677 6.765 -3.611 1.00 0.00 C ATOM 418 CD LYS A 30 1.455 7.532 -4.904 1.00 0.00 C ATOM 419 CE LYS A 30 0.684 6.702 -5.919 1.00 0.00 C ATOM 420 NZ LYS A 30 1.536 5.646 -6.533 1.00 0.00 N ATOM 0 H LYS A 30 1.394 7.011 -0.455 1.00 0.00 H new ATOM 0 HA LYS A 30 3.474 5.781 -1.980 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.815 8.295 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.233 8.156 -3.144 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.200 5.833 -3.825 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.714 6.497 -3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.908 8.451 -4.694 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.417 7.823 -5.326 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.174 6.239 -5.433 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.294 7.354 -6.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.979 5.113 -7.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.351 6.088 -7.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.874 4.998 -5.793 1.00 0.00 H new ATOM 434 N GLY A 31 4.266 8.126 0.111 1.00 0.00 N ATOM 435 CA GLY A 31 5.385 8.846 0.690 1.00 0.00 C ATOM 436 C GLY A 31 6.538 7.932 1.052 1.00 0.00 C ATOM 437 O GLY A 31 7.697 8.346 1.037 1.00 0.00 O ATOM 0 H GLY A 31 3.396 8.188 0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.732 9.601 -0.016 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.050 9.374 1.583 1.00 0.00 H new ATOM 441 N VAL A 32 6.221 6.684 1.382 1.00 0.00 N ATOM 442 CA VAL A 32 7.239 5.708 1.750 1.00 0.00 C ATOM 443 C VAL A 32 8.213 5.470 0.602 1.00 0.00 C ATOM 444 O VAL A 32 9.356 5.063 0.817 1.00 0.00 O ATOM 445 CB VAL A 32 6.607 4.364 2.160 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.393 4.594 3.047 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.232 3.555 0.928 1.00 0.00 C ATOM 0 H VAL A 32 5.266 6.325 1.402 1.00 0.00 H new ATOM 0 HA VAL A 32 7.780 6.121 2.601 1.00 0.00 H new ATOM 0 HB VAL A 32 7.341 3.795 2.730 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.960 3.634 3.327 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.696 5.131 3.946 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.652 5.182 2.505 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.787 2.609 1.236 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.514 4.116 0.329 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.126 3.360 0.335 1.00 0.00 H new ATOM 457 N HIS A 33 7.754 5.725 -0.619 1.00 0.00 N ATOM 458 CA HIS A 33 8.586 5.540 -1.803 1.00 0.00 C ATOM 459 C HIS A 33 9.247 6.852 -2.214 1.00 0.00 C ATOM 460 O HIS A 33 10.184 6.865 -3.013 1.00 0.00 O ATOM 461 CB HIS A 33 7.748 4.993 -2.959 1.00 0.00 C ATOM 462 CG HIS A 33 6.811 3.897 -2.555 1.00 0.00 C ATOM 463 ND1 HIS A 33 5.462 3.815 -2.625 1.00 0.00 N flip ATOM 464 CD2 HIS A 33 7.238 2.709 -2.000 1.00 0.00 C flip ATOM 465 CE1 HIS A 33 5.102 2.591 -2.118 1.00 0.00 C flip ATOM 466 NE2 HIS A 33 6.192 1.942 -1.749 1.00 0.00 N flip ATOM 0 H HIS A 33 6.811 6.060 -0.815 1.00 0.00 H new ATOM 0 HA HIS A 33 9.368 4.822 -1.559 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.172 5.808 -3.397 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.416 4.621 -3.736 1.00 0.00 H new ATOM 0 HD2 HIS A 33 8.267 2.447 -1.802 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.092 2.219 -2.034 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.221 1.008 -1.340 1.00 0.00 H new