USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=10 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 13 CYS SG : rot 110:sc= 0.106! USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -1.34 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -3.01 K(o=-8.8,f=-11) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -4.56! C(o=-8.8!,f=-8.4!) USER MOD Set 2.1: A 14 ASN :FLIP amide:sc= 0.41 F(o=-4.4,f=0.87) USER MOD Set 2.2: A 30 LYS NZ :NH3+ -163:sc= 0.464 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 18 LYS NZ :NH3+ 156:sc= -0.0819 (180deg=-0.47) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0287) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.18 K(o=-1.2,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.103 -0.172 -5.350 1.00 0.00 N ATOM 82 CA LYS A 9 -10.408 1.035 -4.921 1.00 0.00 C ATOM 83 C LYS A 9 -9.828 1.783 -6.118 1.00 0.00 C ATOM 84 O LYS A 9 -8.911 1.310 -6.790 1.00 0.00 O ATOM 85 CB LYS A 9 -9.291 0.683 -3.936 1.00 0.00 C ATOM 86 CG LYS A 9 -9.772 0.518 -2.505 1.00 0.00 C ATOM 87 CD LYS A 9 -8.905 -0.465 -1.735 1.00 0.00 C ATOM 88 CE LYS A 9 -9.550 -0.862 -0.416 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.552 -1.396 0.551 1.00 0.00 N ATOM 0 HA LYS A 9 -11.130 1.683 -4.425 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.812 -0.241 -4.258 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.531 1.464 -3.967 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.761 1.485 -2.003 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.805 0.171 -2.505 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.736 -1.355 -2.341 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.929 -0.019 -1.544 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.050 0.004 0.019 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.317 -1.614 -0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.031 -1.655 1.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.093 -2.237 0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.834 -0.669 0.746 1.00 0.00 H new ATOM 103 N PRO A 10 -10.371 2.979 -6.390 1.00 0.00 N ATOM 104 CA PRO A 10 -9.921 3.817 -7.505 1.00 0.00 C ATOM 105 C PRO A 10 -8.529 4.394 -7.271 1.00 0.00 C ATOM 106 O PRO A 10 -8.035 5.192 -8.068 1.00 0.00 O ATOM 107 CB PRO A 10 -10.963 4.938 -7.549 1.00 0.00 C ATOM 108 CG PRO A 10 -11.501 5.010 -6.161 1.00 0.00 C ATOM 109 CD PRO A 10 -11.466 3.604 -5.630 1.00 0.00 C ATOM 0 HA PRO A 10 -9.843 3.252 -8.434 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.514 5.885 -7.849 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.752 4.717 -8.268 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.898 5.676 -5.543 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.517 5.404 -6.156 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.273 3.584 -4.557 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.413 3.089 -5.793 1.00 0.00 H new ATOM 117 N TYR A 11 -7.901 3.985 -6.175 1.00 0.00 N ATOM 118 CA TYR A 11 -6.566 4.463 -5.836 1.00 0.00 C ATOM 119 C TYR A 11 -5.643 3.299 -5.486 1.00 0.00 C ATOM 120 O TYR A 11 -5.793 2.665 -4.442 1.00 0.00 O ATOM 121 CB TYR A 11 -6.634 5.443 -4.664 1.00 0.00 C ATOM 122 CG TYR A 11 -7.545 6.624 -4.914 1.00 0.00 C ATOM 123 CD1 TYR A 11 -8.911 6.535 -4.678 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.038 7.829 -5.387 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.747 7.612 -4.907 1.00 0.00 C ATOM 126 CE2 TYR A 11 -7.866 8.910 -5.617 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.220 8.797 -5.376 1.00 0.00 C ATOM 128 OH TYR A 11 -10.048 9.872 -5.604 1.00 0.00 O ATOM 0 H TYR A 11 -8.295 3.323 -5.506 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.160 4.977 -6.708 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.977 4.912 -3.776 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.630 5.809 -4.448 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.327 5.609 -4.309 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.979 7.921 -5.578 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.807 7.526 -4.720 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.456 9.839 -5.984 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.519 10.629 -5.931 1.00 0.00 H new ATOM 138 N SER A 12 -4.687 3.025 -6.368 1.00 0.00 N ATOM 139 CA SER A 12 -3.740 1.936 -6.156 1.00 0.00 C ATOM 140 C SER A 12 -2.307 2.413 -6.367 1.00 0.00 C ATOM 141 O SER A 12 -2.051 3.313 -7.169 1.00 0.00 O ATOM 142 CB SER A 12 -4.048 0.774 -7.102 1.00 0.00 C ATOM 143 OG SER A 12 -5.431 0.716 -7.406 1.00 0.00 O ATOM 0 H SER A 12 -4.548 3.542 -7.236 1.00 0.00 H new ATOM 0 HA SER A 12 -3.842 1.594 -5.126 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.475 0.888 -8.022 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.733 -0.164 -6.645 1.00 0.00 H new ATOM 0 HG SER A 12 -5.601 -0.034 -8.013 1.00 0.00 H new ATOM 149 N CYS A 13 -1.374 1.804 -5.642 1.00 0.00 N ATOM 150 CA CYS A 13 0.034 2.166 -5.748 1.00 0.00 C ATOM 151 C CYS A 13 0.661 1.552 -6.997 1.00 0.00 C ATOM 152 O CYS A 13 0.119 0.613 -7.579 1.00 0.00 O ATOM 153 CB CYS A 13 0.795 1.704 -4.504 1.00 0.00 C ATOM 154 SG CYS A 13 2.602 1.899 -4.623 1.00 0.00 S ATOM 0 H CYS A 13 -1.568 1.057 -4.975 1.00 0.00 H new ATOM 0 HA CYS A 13 0.100 3.251 -5.825 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.436 2.266 -3.642 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.565 0.655 -4.319 1.00 0.00 H new ATOM 0 HG CYS A 13 2.990 2.847 -3.822 1.00 0.00 H new ATOM 159 N ASN A 14 1.805 2.092 -7.404 1.00 0.00 N ATOM 160 CA ASN A 14 2.506 1.598 -8.584 1.00 0.00 C ATOM 161 C ASN A 14 3.932 1.183 -8.236 1.00 0.00 C ATOM 162 O ASN A 14 4.533 0.356 -8.921 1.00 0.00 O ATOM 163 CB ASN A 14 2.527 2.670 -9.675 1.00 0.00 C ATOM 164 CG ASN A 14 1.192 3.375 -9.819 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.929 4.330 -8.934 1.00 0.00 O flip ATOM 166 ND2 ASN A 14 0.407 3.065 -10.715 1.00 0.00 N flip ATOM 0 H ASN A 14 2.266 2.871 -6.935 1.00 0.00 H new ATOM 0 HA ASN A 14 1.972 0.723 -8.953 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.299 3.404 -9.445 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.797 2.211 -10.626 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.651 2.325 -11.373 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.487 3.548 -10.799 1.00 0.00 H new ATOM 173 N GLU A 15 4.467 1.763 -7.166 1.00 0.00 N ATOM 174 CA GLU A 15 5.823 1.453 -6.728 1.00 0.00 C ATOM 175 C GLU A 15 5.900 0.041 -6.155 1.00 0.00 C ATOM 176 O GLU A 15 6.480 -0.858 -6.764 1.00 0.00 O ATOM 177 CB GLU A 15 6.288 2.466 -5.680 1.00 0.00 C ATOM 178 CG GLU A 15 5.925 3.902 -6.018 1.00 0.00 C ATOM 179 CD GLU A 15 7.037 4.629 -6.749 1.00 0.00 C ATOM 180 OE1 GLU A 15 7.296 4.290 -7.923 1.00 0.00 O ATOM 181 OE2 GLU A 15 7.649 5.536 -6.147 1.00 0.00 O ATOM 0 H GLU A 15 3.983 2.449 -6.587 1.00 0.00 H new ATOM 0 HA GLU A 15 6.480 1.511 -7.596 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.849 2.206 -4.716 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.370 2.390 -5.569 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.025 3.910 -6.633 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.688 4.439 -5.099 1.00 0.00 H new ATOM 188 N CYS A 16 5.312 -0.147 -4.978 1.00 0.00 N ATOM 189 CA CYS A 16 5.313 -1.448 -4.320 1.00 0.00 C ATOM 190 C CYS A 16 3.998 -2.183 -4.565 1.00 0.00 C ATOM 191 O CYS A 16 3.901 -3.391 -4.353 1.00 0.00 O ATOM 192 CB CYS A 16 5.545 -1.282 -2.817 1.00 0.00 C ATOM 193 SG CYS A 16 4.149 -0.521 -1.928 1.00 0.00 S ATOM 0 H CYS A 16 4.828 0.586 -4.460 1.00 0.00 H new ATOM 0 HA CYS A 16 6.124 -2.041 -4.743 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.749 -2.260 -2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.435 -0.673 -2.663 1.00 0.00 H new ATOM 0 HG CYS A 16 4.440 -0.424 -0.665 1.00 0.00 H new ATOM 198 N GLY A 17 2.988 -1.444 -5.014 1.00 0.00 N ATOM 199 CA GLY A 17 1.693 -2.041 -5.281 1.00 0.00 C ATOM 200 C GLY A 17 0.793 -2.044 -4.061 1.00 0.00 C ATOM 201 O GLY A 17 1.158 -2.577 -3.012 1.00 0.00 O ATOM 0 H GLY A 17 3.044 -0.442 -5.198 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.204 -1.495 -6.088 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.833 -3.065 -5.628 1.00 0.00 H new ATOM 205 N LYS A 18 -0.385 -1.446 -4.195 1.00 0.00 N ATOM 206 CA LYS A 18 -1.341 -1.381 -3.096 1.00 0.00 C ATOM 207 C LYS A 18 -2.653 -0.752 -3.552 1.00 0.00 C ATOM 208 O LYS A 18 -2.760 -0.263 -4.676 1.00 0.00 O ATOM 209 CB LYS A 18 -0.756 -0.578 -1.932 1.00 0.00 C ATOM 210 CG LYS A 18 -1.565 -0.684 -0.651 1.00 0.00 C ATOM 211 CD LYS A 18 -0.680 -0.575 0.579 1.00 0.00 C ATOM 212 CE LYS A 18 -1.318 -1.245 1.786 1.00 0.00 C ATOM 213 NZ LYS A 18 -1.419 -2.721 1.612 1.00 0.00 N ATOM 0 H LYS A 18 -0.701 -0.999 -5.055 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.543 -2.399 -2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.260 -0.922 -1.739 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.688 0.470 -2.223 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.318 0.104 -0.629 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.098 -1.635 -0.634 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.287 -1.035 0.375 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.492 0.475 0.802 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.730 -1.024 2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.313 -0.830 1.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.463 -3.178 2.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.279 -2.949 1.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.585 -3.068 1.096 1.00 0.00 H new ATOM 227 N ALA A 19 -3.649 -0.767 -2.672 1.00 0.00 N ATOM 228 CA ALA A 19 -4.953 -0.195 -2.984 1.00 0.00 C ATOM 229 C ALA A 19 -5.399 0.778 -1.898 1.00 0.00 C ATOM 230 O ALA A 19 -4.937 0.708 -0.759 1.00 0.00 O ATOM 231 CB ALA A 19 -5.985 -1.299 -3.162 1.00 0.00 C ATOM 0 H ALA A 19 -3.578 -1.169 -1.737 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.865 0.359 -3.919 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.954 -0.857 -3.395 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.680 -1.954 -3.978 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.062 -1.877 -2.241 1.00 0.00 H new ATOM 237 N PHE A 20 -6.300 1.686 -2.258 1.00 0.00 N ATOM 238 CA PHE A 20 -6.808 2.675 -1.314 1.00 0.00 C ATOM 239 C PHE A 20 -8.168 3.205 -1.760 1.00 0.00 C ATOM 240 O PHE A 20 -8.400 3.432 -2.948 1.00 0.00 O ATOM 241 CB PHE A 20 -5.818 3.833 -1.174 1.00 0.00 C ATOM 242 CG PHE A 20 -4.498 3.425 -0.585 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.297 3.457 0.786 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.458 3.009 -1.401 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.083 3.083 1.331 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.242 2.633 -0.862 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.055 2.669 0.506 1.00 0.00 C ATOM 0 H PHE A 20 -6.693 1.758 -3.196 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.927 2.189 -0.346 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.648 4.276 -2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.262 4.607 -0.548 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.098 3.778 1.436 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.599 2.978 -2.471 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.938 3.114 2.401 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.440 2.312 -1.509 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.107 2.374 0.930 1.00 0.00 H new ATOM 257 N THR A 21 -9.065 3.400 -0.799 1.00 0.00 N ATOM 258 CA THR A 21 -10.402 3.901 -1.091 1.00 0.00 C ATOM 259 C THR A 21 -10.377 5.398 -1.377 1.00 0.00 C ATOM 260 O THR A 21 -11.101 5.886 -2.245 1.00 0.00 O ATOM 261 CB THR A 21 -11.371 3.628 0.075 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.334 2.241 0.428 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.792 4.024 -0.299 1.00 0.00 C ATOM 0 H THR A 21 -8.890 3.218 0.189 1.00 0.00 H new ATOM 0 HA THR A 21 -10.753 3.371 -1.976 1.00 0.00 H new ATOM 0 HB THR A 21 -11.056 4.228 0.929 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.951 2.076 1.171 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.459 3.822 0.540 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.822 5.087 -0.539 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.114 3.447 -1.166 1.00 0.00 H new ATOM 271 N PHE A 22 -9.540 6.123 -0.642 1.00 0.00 N ATOM 272 CA PHE A 22 -9.422 7.566 -0.817 1.00 0.00 C ATOM 273 C PHE A 22 -8.006 7.948 -1.237 1.00 0.00 C ATOM 274 O PHE A 22 -7.039 7.265 -0.899 1.00 0.00 O ATOM 275 CB PHE A 22 -9.795 8.290 0.478 1.00 0.00 C ATOM 276 CG PHE A 22 -11.262 8.591 0.595 1.00 0.00 C ATOM 277 CD1 PHE A 22 -11.801 9.719 -0.003 1.00 0.00 C ATOM 278 CD2 PHE A 22 -12.102 7.747 1.303 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.150 9.999 0.103 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.452 8.022 1.412 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.977 9.150 0.812 1.00 0.00 C ATOM 0 H PHE A 22 -8.933 5.735 0.080 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.111 7.869 -1.606 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.489 7.680 1.327 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.235 9.223 0.538 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.159 10.387 -0.558 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.697 6.864 1.775 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -13.557 10.881 -0.368 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -14.096 7.355 1.966 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.031 9.367 0.897 1.00 0.00 H new ATOM 291 N LYS A 23 -7.891 9.046 -1.977 1.00 0.00 N ATOM 292 CA LYS A 23 -6.594 9.522 -2.444 1.00 0.00 C ATOM 293 C LYS A 23 -5.632 9.715 -1.276 1.00 0.00 C ATOM 294 O LYS A 23 -4.588 9.067 -1.207 1.00 0.00 O ATOM 295 CB LYS A 23 -6.756 10.839 -3.207 1.00 0.00 C ATOM 296 CG LYS A 23 -5.437 11.489 -3.586 1.00 0.00 C ATOM 297 CD LYS A 23 -5.559 12.292 -4.870 1.00 0.00 C ATOM 298 CE LYS A 23 -5.249 11.441 -6.091 1.00 0.00 C ATOM 299 NZ LYS A 23 -3.803 11.483 -6.445 1.00 0.00 N ATOM 0 H LYS A 23 -8.681 9.623 -2.266 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.178 8.769 -3.114 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.334 10.656 -4.113 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.332 11.534 -2.596 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.107 12.142 -2.778 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.674 10.721 -3.708 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.568 12.696 -4.953 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.877 13.142 -4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.546 10.410 -5.900 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.840 11.791 -6.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.652 10.989 -7.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.497 12.473 -6.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.249 11.017 -5.698 1.00 0.00 H new ATOM 313 N SER A 24 -5.993 10.607 -0.359 1.00 0.00 N ATOM 314 CA SER A 24 -5.160 10.886 0.805 1.00 0.00 C ATOM 315 C SER A 24 -4.499 9.610 1.318 1.00 0.00 C ATOM 316 O SER A 24 -3.277 9.541 1.446 1.00 0.00 O ATOM 317 CB SER A 24 -5.997 11.522 1.916 1.00 0.00 C ATOM 318 OG SER A 24 -5.211 12.392 2.712 1.00 0.00 O ATOM 0 H SER A 24 -6.856 11.149 -0.400 1.00 0.00 H new ATOM 0 HA SER A 24 -4.379 11.584 0.504 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.828 12.076 1.478 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.429 10.742 2.542 1.00 0.00 H new ATOM 0 HG SER A 24 -5.769 12.787 3.414 1.00 0.00 H new ATOM 324 N GLN A 25 -5.317 8.604 1.610 1.00 0.00 N ATOM 325 CA GLN A 25 -4.812 7.330 2.110 1.00 0.00 C ATOM 326 C GLN A 25 -3.664 6.822 1.244 1.00 0.00 C ATOM 327 O GLN A 25 -2.687 6.270 1.751 1.00 0.00 O ATOM 328 CB GLN A 25 -5.935 6.293 2.150 1.00 0.00 C ATOM 329 CG GLN A 25 -7.141 6.733 2.964 1.00 0.00 C ATOM 330 CD GLN A 25 -8.213 5.664 3.043 1.00 0.00 C ATOM 331 OE1 GLN A 25 -9.293 5.808 2.468 1.00 0.00 O ATOM 332 NE2 GLN A 25 -7.921 4.584 3.757 1.00 0.00 N ATOM 0 H GLN A 25 -6.331 8.646 1.509 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.437 7.488 3.121 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.255 6.076 1.131 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.546 5.364 2.566 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.819 6.994 3.972 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.564 7.635 2.521 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.014 4.506 4.217 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.604 3.832 3.846 1.00 0.00 H new ATOM 341 N LEU A 26 -3.789 7.011 -0.065 1.00 0.00 N ATOM 342 CA LEU A 26 -2.762 6.571 -1.003 1.00 0.00 C ATOM 343 C LEU A 26 -1.564 7.514 -0.981 1.00 0.00 C ATOM 344 O LEU A 26 -0.427 7.094 -1.198 1.00 0.00 O ATOM 345 CB LEU A 26 -3.337 6.492 -2.419 1.00 0.00 C ATOM 346 CG LEU A 26 -2.336 6.186 -3.533 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.592 4.892 -3.243 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.043 6.106 -4.879 1.00 0.00 C ATOM 0 H LEU A 26 -4.591 7.466 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.426 5.580 -0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.111 5.725 -2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.824 7.441 -2.646 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.609 6.997 -3.574 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.884 4.691 -4.047 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.053 4.986 -2.300 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.305 4.070 -3.173 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.315 5.887 -5.660 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.792 5.315 -4.850 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.529 7.058 -5.092 1.00 0.00 H new ATOM 360 N ILE A 27 -1.826 8.789 -0.715 1.00 0.00 N ATOM 361 CA ILE A 27 -0.769 9.791 -0.660 1.00 0.00 C ATOM 362 C ILE A 27 0.212 9.494 0.469 1.00 0.00 C ATOM 363 O ILE A 27 1.423 9.654 0.312 1.00 0.00 O ATOM 364 CB ILE A 27 -1.344 11.207 -0.467 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.441 11.480 -1.498 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.238 12.246 -0.573 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.020 11.184 -2.920 1.00 0.00 C ATOM 0 H ILE A 27 -2.762 9.153 -0.534 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.244 9.748 -1.614 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.783 11.273 0.528 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.316 10.878 -1.254 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.743 12.525 -1.427 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.660 13.242 -0.435 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.512 12.059 0.196 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.228 12.183 -1.557 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.847 11.400 -3.597 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.164 11.805 -3.183 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.746 10.133 -3.007 1.00 0.00 H new ATOM 379 N VAL A 28 -0.319 9.059 1.607 1.00 0.00 N ATOM 380 CA VAL A 28 0.509 8.737 2.763 1.00 0.00 C ATOM 381 C VAL A 28 1.371 7.508 2.496 1.00 0.00 C ATOM 382 O VAL A 28 2.565 7.495 2.801 1.00 0.00 O ATOM 383 CB VAL A 28 -0.350 8.485 4.017 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.535 8.247 5.231 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.297 9.651 4.256 1.00 0.00 C ATOM 0 H VAL A 28 -1.319 8.921 1.753 1.00 0.00 H new ATOM 0 HA VAL A 28 1.153 9.598 2.940 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.949 7.589 3.853 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.089 8.071 6.107 1.00 0.00 H new ATOM 0 HG12 VAL A 28 1.168 7.377 5.055 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.161 9.122 5.402 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.896 9.457 5.145 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.720 10.565 4.400 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.954 9.768 3.394 1.00 0.00 H new ATOM 395 N HIS A 29 0.760 6.476 1.923 1.00 0.00 N ATOM 396 CA HIS A 29 1.472 5.241 1.613 1.00 0.00 C ATOM 397 C HIS A 29 2.497 5.469 0.506 1.00 0.00 C ATOM 398 O HIS A 29 3.528 4.798 0.452 1.00 0.00 O ATOM 399 CB HIS A 29 0.486 4.150 1.195 1.00 0.00 C ATOM 400 CG HIS A 29 1.097 3.088 0.335 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.551 1.885 0.833 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.328 3.052 -0.999 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.036 1.155 -0.156 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.912 1.841 -1.278 1.00 0.00 N ATOM 0 H HIS A 29 -0.227 6.470 1.664 1.00 0.00 H new ATOM 0 HA HIS A 29 1.999 4.919 2.511 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.069 3.687 2.089 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.344 4.608 0.657 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.096 3.831 -1.711 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.461 0.167 -0.063 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.203 1.523 -2.202 1.00 0.00 H new ATOM 412 N LYS A 30 2.206 6.419 -0.377 1.00 0.00 N ATOM 413 CA LYS A 30 3.102 6.736 -1.483 1.00 0.00 C ATOM 414 C LYS A 30 4.347 7.461 -0.983 1.00 0.00 C ATOM 415 O LYS A 30 5.397 7.424 -1.623 1.00 0.00 O ATOM 416 CB LYS A 30 2.379 7.597 -2.521 1.00 0.00 C ATOM 417 CG LYS A 30 1.553 6.793 -3.510 1.00 0.00 C ATOM 418 CD LYS A 30 1.281 7.581 -4.780 1.00 0.00 C ATOM 419 CE LYS A 30 0.383 6.808 -5.734 1.00 0.00 C ATOM 420 NZ LYS A 30 1.143 5.787 -6.507 1.00 0.00 N ATOM 0 H LYS A 30 1.356 6.983 -0.348 1.00 0.00 H new ATOM 0 HA LYS A 30 3.411 5.800 -1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.727 8.302 -2.005 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.115 8.185 -3.069 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.078 5.871 -3.759 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.608 6.507 -3.048 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.811 8.531 -4.526 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.224 7.813 -5.274 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.411 6.319 -5.169 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.097 7.502 -6.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.583 5.487 -7.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.043 6.196 -6.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.334 4.964 -5.901 1.00 0.00 H new ATOM 434 N GLY A 31 4.223 8.120 0.165 1.00 0.00 N ATOM 435 CA GLY A 31 5.347 8.843 0.731 1.00 0.00 C ATOM 436 C GLY A 31 6.546 7.950 0.977 1.00 0.00 C ATOM 437 O GLY A 31 7.690 8.373 0.807 1.00 0.00 O ATOM 0 H GLY A 31 3.364 8.166 0.713 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.632 9.651 0.057 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.042 9.304 1.671 1.00 0.00 H new ATOM 441 N VAL A 32 6.286 6.710 1.381 1.00 0.00 N ATOM 442 CA VAL A 32 7.353 5.755 1.652 1.00 0.00 C ATOM 443 C VAL A 32 8.277 5.606 0.448 1.00 0.00 C ATOM 444 O VAL A 32 9.442 5.233 0.588 1.00 0.00 O ATOM 445 CB VAL A 32 6.787 4.372 2.025 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.618 4.515 2.988 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.369 3.613 0.775 1.00 0.00 C ATOM 0 H VAL A 32 5.345 6.344 1.528 1.00 0.00 H new ATOM 0 HA VAL A 32 7.921 6.147 2.496 1.00 0.00 H new ATOM 0 HB VAL A 32 7.570 3.801 2.524 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.231 3.528 3.240 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.954 5.016 3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.830 5.104 2.519 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.971 2.638 1.057 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.602 4.178 0.246 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.234 3.478 0.125 1.00 0.00 H new ATOM 457 N HIS A 33 7.748 5.900 -0.736 1.00 0.00 N ATOM 458 CA HIS A 33 8.526 5.800 -1.966 1.00 0.00 C ATOM 459 C HIS A 33 9.115 7.154 -2.348 1.00 0.00 C ATOM 460 O HIS A 33 10.284 7.251 -2.724 1.00 0.00 O ATOM 461 CB HIS A 33 7.652 5.272 -3.105 1.00 0.00 C ATOM 462 CG HIS A 33 6.773 4.127 -2.704 1.00 0.00 C ATOM 463 ND1 HIS A 33 7.266 2.934 -2.220 1.00 0.00 N ATOM 464 CD2 HIS A 33 5.426 3.999 -2.716 1.00 0.00 C ATOM 465 CE1 HIS A 33 6.259 2.120 -1.953 1.00 0.00 C ATOM 466 NE2 HIS A 33 5.132 2.743 -2.245 1.00 0.00 N ATOM 0 H HIS A 33 6.785 6.209 -0.869 1.00 0.00 H new ATOM 0 HA HIS A 33 9.346 5.103 -1.793 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.029 6.084 -3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.293 4.956 -3.928 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.715 4.746 -3.036 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.344 1.117 -1.563 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.195 2.354 -2.138 1.00 0.00 H new