USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 223 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 125:sc= -3.99! USER MOD Set 1.2: A 15 CYS SG : rot -51:sc= -3.08! USER MOD Set 1.3: A 29 CYS SG : rot -148:sc= 0.0182 USER MOD Single : A 13 ASN : amide:sc= -0.341 K(o=-0.34,f=-2.2) USER MOD Single : A 14 LYS NZ :NH3+ -169:sc= -1.13 (180deg=-1.63!) USER MOD Single : A 18 GLN : amide:sc= -1.07 X(o=-1.1,f=-0.76) USER MOD Single : A 19 ASN : amide:sc= -0.847 X(o=-0.85,f=-1.2) USER MOD Single : A 21 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00503) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 55:sc= -0.712! USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= -0.0481 (180deg=-0.367) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 3.143 4.309 0.176 1.00 0.11 N ATOM 128 CA ASP A 9 3.768 2.985 0.376 1.00 14.32 C ATOM 129 C ASP A 9 4.012 2.703 1.859 1.00 32.01 C ATOM 130 O ASP A 9 4.291 3.616 2.650 1.00 22.51 O ATOM 131 CB ASP A 9 5.130 2.896 -0.371 1.00 70.54 C ATOM 132 CG ASP A 9 5.040 3.116 -1.890 1.00 55.14 C ATOM 133 OD1 ASP A 9 4.798 2.149 -2.637 1.00 40.14 O ATOM 134 OD2 ASP A 9 5.214 4.268 -2.351 1.00 60.43 O ATOM 0 HA ASP A 9 3.076 2.245 -0.025 1.00 14.32 H new ATOM 0 HB2 ASP A 9 5.810 3.636 0.051 1.00 70.54 H new ATOM 0 HB3 ASP A 9 5.569 1.916 -0.184 1.00 70.54 H new ATOM 139 N TRP A 10 3.946 1.426 2.203 1.00 23.13 N ATOM 140 CA TRP A 10 4.074 0.949 3.576 1.00 43.44 C ATOM 141 C TRP A 10 4.655 -0.468 3.571 1.00 51.45 C ATOM 142 O TRP A 10 4.515 -1.214 2.592 1.00 73.40 O ATOM 143 CB TRP A 10 2.703 1.016 4.312 1.00 32.54 C ATOM 144 CG TRP A 10 1.533 0.445 3.526 1.00 20.32 C ATOM 145 CD1 TRP A 10 0.799 1.079 2.553 1.00 34.03 C ATOM 146 CD2 TRP A 10 0.956 -0.862 3.658 1.00 42.35 C ATOM 147 NE1 TRP A 10 -0.186 0.251 2.088 1.00 24.52 N ATOM 148 CE2 TRP A 10 -0.118 -0.943 2.747 1.00 64.40 C ATOM 149 CE3 TRP A 10 1.236 -1.961 4.458 1.00 21.14 C ATOM 150 CZ2 TRP A 10 -0.905 -2.077 2.623 1.00 14.24 C ATOM 151 CZ3 TRP A 10 0.469 -3.093 4.326 1.00 52.33 C ATOM 152 CH2 TRP A 10 -0.595 -3.143 3.419 1.00 71.50 C ATOM 0 H TRP A 10 3.800 0.677 1.526 1.00 23.13 H new ATOM 0 HA TRP A 10 4.759 1.595 4.125 1.00 43.44 H new ATOM 0 HB2 TRP A 10 2.786 0.478 5.256 1.00 32.54 H new ATOM 0 HB3 TRP A 10 2.487 2.056 4.555 1.00 32.54 H new ATOM 0 HD1 TRP A 10 0.974 2.086 2.205 1.00 34.03 H new ATOM 0 HE1 TRP A 10 -0.864 0.488 1.364 1.00 24.52 H new ATOM 0 HE3 TRP A 10 2.044 -1.927 5.173 1.00 21.14 H new ATOM 0 HZ2 TRP A 10 -1.729 -2.116 1.926 1.00 14.24 H new ATOM 0 HZ3 TRP A 10 0.691 -3.959 4.932 1.00 52.33 H new ATOM 0 HH2 TRP A 10 -1.185 -4.045 3.346 1.00 71.50 H new ATOM 163 N LEU A 11 5.336 -0.812 4.664 1.00 21.52 N ATOM 164 CA LEU A 11 5.962 -2.122 4.857 1.00 33.33 C ATOM 165 C LEU A 11 5.004 -2.956 5.725 1.00 53.41 C ATOM 166 O LEU A 11 4.580 -2.494 6.795 1.00 34.12 O ATOM 167 CB LEU A 11 7.372 -1.934 5.527 1.00 33.12 C ATOM 168 CG LEU A 11 8.477 -3.000 5.204 1.00 53.35 C ATOM 169 CD1 LEU A 11 8.165 -4.387 5.801 1.00 1.13 C ATOM 170 CD2 LEU A 11 8.716 -3.081 3.681 1.00 54.13 C ATOM 0 H LEU A 11 5.471 -0.179 5.453 1.00 21.52 H new ATOM 0 HA LEU A 11 6.131 -2.641 3.913 1.00 33.33 H new ATOM 0 HB2 LEU A 11 7.754 -0.955 5.237 1.00 33.12 H new ATOM 0 HB3 LEU A 11 7.231 -1.913 6.608 1.00 33.12 H new ATOM 0 HG LEU A 11 9.396 -2.667 5.685 1.00 53.35 H new ATOM 0 HD11 LEU A 11 8.965 -5.082 5.544 1.00 1.13 H new ATOM 0 HD12 LEU A 11 8.088 -4.307 6.885 1.00 1.13 H new ATOM 0 HD13 LEU A 11 7.222 -4.754 5.396 1.00 1.13 H new ATOM 0 HD21 LEU A 11 9.485 -3.825 3.472 1.00 54.13 H new ATOM 0 HD22 LEU A 11 7.790 -3.367 3.182 1.00 54.13 H new ATOM 0 HD23 LEU A 11 9.042 -2.109 3.312 1.00 54.13 H new ATOM 182 N CYS A 12 4.629 -4.143 5.233 1.00 14.41 N ATOM 183 CA CYS A 12 3.723 -5.064 5.931 1.00 73.11 C ATOM 184 C CYS A 12 4.299 -5.531 7.274 1.00 3.53 C ATOM 185 O CYS A 12 5.506 -5.742 7.420 1.00 41.30 O ATOM 186 CB CYS A 12 3.434 -6.293 5.061 1.00 0.40 C ATOM 187 SG CYS A 12 2.466 -7.555 5.918 1.00 32.31 S ATOM 0 H CYS A 12 4.949 -4.495 4.331 1.00 14.41 H new ATOM 0 HA CYS A 12 2.801 -4.515 6.123 1.00 73.11 H new ATOM 0 HB2 CYS A 12 2.899 -5.979 4.165 1.00 0.40 H new ATOM 0 HB3 CYS A 12 4.378 -6.728 4.732 1.00 0.40 H new ATOM 0 HG CYS A 12 1.406 -7.837 5.220 1.00 32.31 H new ATOM 192 N ASN A 13 3.399 -5.711 8.236 1.00 1.35 N ATOM 193 CA ASN A 13 3.724 -6.123 9.613 1.00 33.34 C ATOM 194 C ASN A 13 3.376 -7.621 9.830 1.00 54.31 C ATOM 195 O ASN A 13 3.367 -8.111 10.969 1.00 60.04 O ATOM 196 CB ASN A 13 2.963 -5.199 10.593 1.00 61.30 C ATOM 197 CG ASN A 13 1.448 -5.220 10.386 1.00 4.15 C ATOM 198 OD1 ASN A 13 0.910 -4.483 9.563 1.00 52.03 O ATOM 199 ND2 ASN A 13 0.755 -6.074 11.115 1.00 2.41 N ATOM 0 H ASN A 13 2.400 -5.574 8.085 1.00 1.35 H new ATOM 0 HA ASN A 13 4.794 -6.023 9.797 1.00 33.34 H new ATOM 0 HB2 ASN A 13 3.188 -5.501 11.616 1.00 61.30 H new ATOM 0 HB3 ASN A 13 3.325 -4.178 10.475 1.00 61.30 H new ATOM 0 HD21 ASN A 13 -0.257 -6.136 11.004 1.00 2.41 H new ATOM 0 HD22 ASN A 13 1.231 -6.672 11.790 1.00 2.41 H new ATOM 206 N LYS A 14 3.098 -8.333 8.714 1.00 75.11 N ATOM 207 CA LYS A 14 2.884 -9.796 8.677 1.00 51.44 C ATOM 208 C LYS A 14 3.796 -10.445 7.606 1.00 65.44 C ATOM 209 O LYS A 14 4.757 -11.139 7.977 1.00 52.21 O ATOM 210 CB LYS A 14 1.375 -10.172 8.474 1.00 5.21 C ATOM 211 CG LYS A 14 0.550 -10.226 9.792 1.00 1.25 C ATOM 212 CD LYS A 14 -0.872 -10.822 9.616 1.00 74.40 C ATOM 213 CE LYS A 14 -1.863 -9.866 8.934 1.00 43.13 C ATOM 214 NZ LYS A 14 -2.164 -8.679 9.791 1.00 52.54 N ATOM 0 H LYS A 14 3.015 -7.897 7.796 1.00 75.11 H new ATOM 0 HA LYS A 14 3.164 -10.200 9.650 1.00 51.44 H new ATOM 0 HB2 LYS A 14 0.918 -9.446 7.802 1.00 5.21 H new ATOM 0 HB3 LYS A 14 1.317 -11.143 7.982 1.00 5.21 H new ATOM 0 HG2 LYS A 14 1.094 -10.820 10.526 1.00 1.25 H new ATOM 0 HG3 LYS A 14 0.464 -9.218 10.197 1.00 1.25 H new ATOM 0 HD2 LYS A 14 -0.802 -11.738 9.029 1.00 74.40 H new ATOM 0 HD3 LYS A 14 -1.264 -11.099 10.595 1.00 74.40 H new ATOM 0 HE2 LYS A 14 -1.450 -9.532 7.982 1.00 43.13 H new ATOM 0 HE3 LYS A 14 -2.788 -10.398 8.712 1.00 43.13 H new ATOM 0 HZ1 LYS A 14 -2.968 -8.155 9.389 1.00 52.54 H new ATOM 0 HZ2 LYS A 14 -2.404 -8.996 10.752 1.00 52.54 H new ATOM 0 HZ3 LYS A 14 -1.331 -8.058 9.829 1.00 52.54 H new ATOM 228 N CYS A 15 3.533 -10.224 6.276 1.00 43.14 N ATOM 229 CA CYS A 15 4.386 -10.817 5.218 1.00 2.02 C ATOM 230 C CYS A 15 5.722 -10.060 5.085 1.00 25.15 C ATOM 231 O CYS A 15 6.725 -10.627 4.624 1.00 65.23 O ATOM 232 CB CYS A 15 3.660 -10.827 3.877 1.00 54.04 C ATOM 233 SG CYS A 15 3.259 -9.185 3.228 1.00 65.45 S ATOM 0 H CYS A 15 2.759 -9.656 5.931 1.00 43.14 H new ATOM 0 HA CYS A 15 4.600 -11.845 5.511 1.00 2.02 H new ATOM 0 HB2 CYS A 15 4.278 -11.351 3.148 1.00 54.04 H new ATOM 0 HB3 CYS A 15 2.737 -11.398 3.982 1.00 54.04 H new ATOM 0 HG CYS A 15 2.657 -8.490 4.147 1.00 65.45 H new ATOM 238 N GLY A 16 5.712 -8.776 5.486 1.00 10.13 N ATOM 239 CA GLY A 16 6.908 -7.932 5.478 1.00 12.54 C ATOM 240 C GLY A 16 7.349 -7.521 4.081 1.00 51.53 C ATOM 241 O GLY A 16 8.542 -7.525 3.782 1.00 14.44 O ATOM 0 H GLY A 16 4.875 -8.301 5.823 1.00 10.13 H new ATOM 0 HA2 GLY A 16 6.715 -7.036 6.068 1.00 12.54 H new ATOM 0 HA3 GLY A 16 7.724 -8.466 5.966 1.00 12.54 H new ATOM 245 N VAL A 17 6.376 -7.169 3.219 1.00 32.44 N ATOM 246 CA VAL A 17 6.642 -6.729 1.827 1.00 65.34 C ATOM 247 C VAL A 17 6.369 -5.227 1.655 1.00 12.02 C ATOM 248 O VAL A 17 5.686 -4.601 2.471 1.00 71.44 O ATOM 249 CB VAL A 17 5.794 -7.551 0.782 1.00 23.12 C ATOM 250 CG1 VAL A 17 6.057 -9.067 0.949 1.00 14.02 C ATOM 251 CG2 VAL A 17 4.281 -7.205 0.869 1.00 73.24 C ATOM 0 H VAL A 17 5.385 -7.180 3.462 1.00 32.44 H new ATOM 0 HA VAL A 17 7.698 -6.918 1.634 1.00 65.34 H new ATOM 0 HB VAL A 17 6.116 -7.265 -0.219 1.00 23.12 H new ATOM 0 HG11 VAL A 17 5.465 -9.621 0.221 1.00 14.02 H new ATOM 0 HG12 VAL A 17 7.115 -9.273 0.788 1.00 14.02 H new ATOM 0 HG13 VAL A 17 5.776 -9.376 1.956 1.00 14.02 H new ATOM 0 HG21 VAL A 17 3.731 -7.792 0.133 1.00 73.24 H new ATOM 0 HG22 VAL A 17 3.912 -7.437 1.868 1.00 73.24 H new ATOM 0 HG23 VAL A 17 4.138 -6.143 0.667 1.00 73.24 H new ATOM 261 N GLN A 18 6.923 -4.665 0.579 1.00 51.12 N ATOM 262 CA GLN A 18 6.717 -3.269 0.179 1.00 53.01 C ATOM 263 C GLN A 18 5.725 -3.293 -1.005 1.00 21.54 C ATOM 264 O GLN A 18 5.971 -3.981 -2.002 1.00 44.12 O ATOM 265 CB GLN A 18 8.114 -2.650 -0.177 1.00 65.33 C ATOM 266 CG GLN A 18 8.177 -1.110 -0.321 1.00 23.31 C ATOM 267 CD GLN A 18 7.675 -0.566 -1.666 1.00 73.01 C ATOM 268 OE1 GLN A 18 7.768 -1.226 -2.706 1.00 61.44 O ATOM 269 NE2 GLN A 18 7.165 0.650 -1.654 1.00 2.51 N ATOM 0 H GLN A 18 7.540 -5.176 -0.052 1.00 51.12 H new ATOM 0 HA GLN A 18 6.293 -2.644 0.965 1.00 53.01 H new ATOM 0 HB2 GLN A 18 8.825 -2.949 0.594 1.00 65.33 H new ATOM 0 HB3 GLN A 18 8.454 -3.093 -1.113 1.00 65.33 H new ATOM 0 HG2 GLN A 18 7.588 -0.660 0.479 1.00 23.31 H new ATOM 0 HG3 GLN A 18 9.208 -0.788 -0.177 1.00 23.31 H new ATOM 0 HE21 GLN A 18 7.103 1.168 -0.778 1.00 2.51 H new ATOM 0 HE22 GLN A 18 6.833 1.072 -2.521 1.00 2.51 H new ATOM 278 N ASN A 19 4.588 -2.590 -0.873 1.00 60.53 N ATOM 279 CA ASN A 19 3.489 -2.621 -1.875 1.00 55.03 C ATOM 280 C ASN A 19 3.592 -1.413 -2.833 1.00 53.30 C ATOM 281 O ASN A 19 4.573 -0.678 -2.797 1.00 52.05 O ATOM 282 CB ASN A 19 2.114 -2.654 -1.143 1.00 60.41 C ATOM 283 CG ASN A 19 1.849 -1.377 -0.355 1.00 4.43 C ATOM 284 OD1 ASN A 19 1.179 -0.455 -0.821 1.00 61.24 O ATOM 285 ND2 ASN A 19 2.416 -1.298 0.828 1.00 21.03 N ATOM 0 H ASN A 19 4.397 -1.984 -0.075 1.00 60.53 H new ATOM 0 HA ASN A 19 3.578 -3.524 -2.480 1.00 55.03 H new ATOM 0 HB2 ASN A 19 1.319 -2.799 -1.874 1.00 60.41 H new ATOM 0 HB3 ASN A 19 2.085 -3.508 -0.467 1.00 60.41 H new ATOM 0 HD21 ASN A 19 2.307 -0.454 1.390 1.00 21.03 H new ATOM 0 HD22 ASN A 19 2.965 -2.081 1.184 1.00 21.03 H new ATOM 292 N PHE A 20 2.558 -1.222 -3.676 1.00 4.05 N ATOM 293 CA PHE A 20 2.522 -0.205 -4.751 1.00 73.32 C ATOM 294 C PHE A 20 1.640 1.021 -4.344 1.00 54.52 C ATOM 295 O PHE A 20 0.902 1.553 -5.167 1.00 24.21 O ATOM 296 CB PHE A 20 2.035 -0.897 -6.062 1.00 60.04 C ATOM 297 CG PHE A 20 2.151 -0.046 -7.329 1.00 41.22 C ATOM 298 CD1 PHE A 20 3.396 0.412 -7.759 1.00 74.31 C ATOM 299 CD2 PHE A 20 1.022 0.304 -8.085 1.00 21.14 C ATOM 300 CE1 PHE A 20 3.518 1.190 -8.898 1.00 70.42 C ATOM 301 CE2 PHE A 20 1.150 1.083 -9.227 1.00 55.21 C ATOM 302 CZ PHE A 20 2.397 1.524 -9.628 1.00 23.11 C ATOM 0 H PHE A 20 1.706 -1.781 -3.629 1.00 4.05 H new ATOM 0 HA PHE A 20 3.519 0.201 -4.922 1.00 73.32 H new ATOM 0 HB2 PHE A 20 2.608 -1.813 -6.205 1.00 60.04 H new ATOM 0 HB3 PHE A 20 0.993 -1.190 -5.934 1.00 60.04 H new ATOM 0 HD1 PHE A 20 4.280 0.156 -7.194 1.00 74.31 H new ATOM 0 HD2 PHE A 20 0.045 -0.036 -7.776 1.00 21.14 H new ATOM 0 HE1 PHE A 20 4.491 1.535 -9.215 1.00 70.42 H new ATOM 0 HE2 PHE A 20 0.274 1.345 -9.803 1.00 55.21 H new ATOM 0 HZ PHE A 20 2.494 2.132 -10.515 1.00 23.11 H new ATOM 312 N LYS A 21 1.769 1.431 -3.054 1.00 25.23 N ATOM 313 CA LYS A 21 1.111 2.605 -2.372 1.00 64.42 C ATOM 314 C LYS A 21 -0.438 2.703 -2.431 1.00 14.52 C ATOM 315 O LYS A 21 -1.087 2.893 -1.387 1.00 61.11 O ATOM 316 CB LYS A 21 1.789 3.961 -2.726 1.00 74.23 C ATOM 317 CG LYS A 21 1.838 4.372 -4.199 1.00 4.14 C ATOM 318 CD LYS A 21 2.569 5.720 -4.407 1.00 24.13 C ATOM 319 CE LYS A 21 2.737 6.072 -5.890 1.00 53.03 C ATOM 320 NZ LYS A 21 1.433 6.235 -6.584 1.00 61.03 N ATOM 0 H LYS A 21 2.374 0.923 -2.409 1.00 25.23 H new ATOM 0 HA LYS A 21 1.295 2.377 -1.322 1.00 64.42 H new ATOM 0 HB2 LYS A 21 1.272 4.747 -2.176 1.00 74.23 H new ATOM 0 HB3 LYS A 21 2.813 3.931 -2.353 1.00 74.23 H new ATOM 0 HG2 LYS A 21 2.342 3.595 -4.774 1.00 4.14 H new ATOM 0 HG3 LYS A 21 0.822 4.448 -4.587 1.00 4.14 H new ATOM 0 HD2 LYS A 21 2.011 6.513 -3.909 1.00 24.13 H new ATOM 0 HD3 LYS A 21 3.550 5.675 -3.934 1.00 24.13 H new ATOM 0 HE2 LYS A 21 3.311 6.994 -5.979 1.00 53.03 H new ATOM 0 HE3 LYS A 21 3.313 5.289 -6.384 1.00 53.03 H new ATOM 0 HZ1 LYS A 21 1.598 6.505 -7.575 1.00 61.03 H new ATOM 0 HZ2 LYS A 21 0.909 5.337 -6.553 1.00 61.03 H new ATOM 0 HZ3 LYS A 21 0.878 6.977 -6.111 1.00 61.03 H new ATOM 334 N ARG A 22 -1.030 2.606 -3.630 1.00 13.52 N ATOM 335 CA ARG A 22 -2.499 2.508 -3.822 1.00 20.05 C ATOM 336 C ARG A 22 -3.050 1.108 -3.412 1.00 0.13 C ATOM 337 O ARG A 22 -3.882 0.529 -4.113 1.00 75.52 O ATOM 338 CB ARG A 22 -2.844 2.865 -5.307 1.00 25.24 C ATOM 339 CG ARG A 22 -2.778 4.377 -5.662 1.00 52.43 C ATOM 340 CD ARG A 22 -3.770 5.218 -4.838 1.00 53.20 C ATOM 341 NE ARG A 22 -3.785 6.639 -5.238 1.00 33.14 N ATOM 342 CZ ARG A 22 -4.255 7.653 -4.478 1.00 72.11 C ATOM 343 NH1 ARG A 22 -4.746 7.433 -3.258 1.00 52.44 N ATOM 344 NH2 ARG A 22 -4.240 8.892 -4.954 1.00 74.42 N ATOM 0 H ARG A 22 -0.506 2.593 -4.505 1.00 13.52 H new ATOM 0 HA ARG A 22 -2.991 3.223 -3.163 1.00 20.05 H new ATOM 0 HB2 ARG A 22 -2.159 2.325 -5.961 1.00 25.24 H new ATOM 0 HB3 ARG A 22 -3.848 2.501 -5.527 1.00 25.24 H new ATOM 0 HG2 ARG A 22 -1.766 4.744 -5.491 1.00 52.43 H new ATOM 0 HG3 ARG A 22 -2.989 4.508 -6.723 1.00 52.43 H new ATOM 0 HD2 ARG A 22 -4.772 4.803 -4.950 1.00 53.20 H new ATOM 0 HD3 ARG A 22 -3.511 5.145 -3.782 1.00 53.20 H new ATOM 0 HE ARG A 22 -3.412 6.873 -6.158 1.00 33.14 H new ATOM 0 HH11 ARG A 22 -4.772 6.485 -2.882 1.00 52.44 H new ATOM 0 HH12 ARG A 22 -5.096 8.213 -2.701 1.00 52.44 H new ATOM 0 HH21 ARG A 22 -3.875 9.075 -5.889 1.00 74.42 H new ATOM 0 HH22 ARG A 22 -4.593 9.661 -4.385 1.00 74.42 H new ATOM 358 N ARG A 23 -2.574 0.578 -2.263 1.00 12.32 N ATOM 359 CA ARG A 23 -3.072 -0.647 -1.617 1.00 44.10 C ATOM 360 C ARG A 23 -3.503 -0.264 -0.193 1.00 62.42 C ATOM 361 O ARG A 23 -2.700 0.258 0.581 1.00 20.11 O ATOM 362 CB ARG A 23 -1.986 -1.779 -1.554 1.00 54.23 C ATOM 363 CG ARG A 23 -1.714 -2.538 -2.881 1.00 21.23 C ATOM 364 CD ARG A 23 -0.992 -1.688 -3.936 1.00 62.11 C ATOM 365 NE ARG A 23 -0.901 -2.381 -5.232 1.00 21.21 N ATOM 366 CZ ARG A 23 -1.594 -2.050 -6.334 1.00 54.42 C ATOM 367 NH1 ARG A 23 -2.457 -1.037 -6.330 1.00 55.22 N ATOM 368 NH2 ARG A 23 -1.416 -2.749 -7.438 1.00 34.51 N ATOM 0 H ARG A 23 -1.807 1.009 -1.747 1.00 12.32 H new ATOM 0 HA ARG A 23 -3.901 -1.046 -2.201 1.00 44.10 H new ATOM 0 HB2 ARG A 23 -1.050 -1.338 -1.213 1.00 54.23 H new ATOM 0 HB3 ARG A 23 -2.290 -2.505 -0.800 1.00 54.23 H new ATOM 0 HG2 ARG A 23 -1.115 -3.424 -2.668 1.00 21.23 H new ATOM 0 HG3 ARG A 23 -2.662 -2.885 -3.292 1.00 21.23 H new ATOM 0 HD2 ARG A 23 -1.521 -0.744 -4.066 1.00 62.11 H new ATOM 0 HD3 ARG A 23 0.010 -1.446 -3.583 1.00 62.11 H new ATOM 0 HE ARG A 23 -0.262 -3.174 -5.298 1.00 21.21 H new ATOM 0 HH11 ARG A 23 -2.603 -0.495 -5.479 1.00 55.22 H new ATOM 0 HH12 ARG A 23 -2.973 -0.803 -7.178 1.00 55.22 H new ATOM 0 HH21 ARG A 23 -0.759 -3.529 -7.447 1.00 34.51 H new ATOM 0 HH22 ARG A 23 -1.935 -2.509 -8.283 1.00 34.51 H new ATOM 382 N GLU A 24 -4.793 -0.457 0.117 1.00 74.35 N ATOM 383 CA GLU A 24 -5.328 -0.295 1.485 1.00 50.21 C ATOM 384 C GLU A 24 -4.896 -1.508 2.338 1.00 33.34 C ATOM 385 O GLU A 24 -4.636 -1.391 3.539 1.00 13.53 O ATOM 386 CB GLU A 24 -6.875 -0.163 1.438 1.00 42.54 C ATOM 387 CG GLU A 24 -7.542 0.175 2.791 1.00 52.05 C ATOM 388 CD GLU A 24 -9.075 0.258 2.701 1.00 74.52 C ATOM 389 OE1 GLU A 24 -9.606 1.321 2.306 1.00 53.13 O ATOM 390 OE2 GLU A 24 -9.760 -0.745 3.007 1.00 43.44 O ATOM 0 H GLU A 24 -5.497 -0.729 -0.569 1.00 74.35 H new ATOM 0 HA GLU A 24 -4.931 0.613 1.938 1.00 50.21 H new ATOM 0 HB2 GLU A 24 -7.137 0.611 0.717 1.00 42.54 H new ATOM 0 HB3 GLU A 24 -7.294 -1.099 1.067 1.00 42.54 H new ATOM 0 HG2 GLU A 24 -7.267 -0.583 3.525 1.00 52.05 H new ATOM 0 HG3 GLU A 24 -7.153 1.126 3.154 1.00 52.05 H new ATOM 397 N LYS A 25 -4.832 -2.674 1.670 1.00 32.54 N ATOM 398 CA LYS A 25 -4.339 -3.947 2.230 1.00 12.23 C ATOM 399 C LYS A 25 -3.293 -4.538 1.277 1.00 34.22 C ATOM 400 O LYS A 25 -3.340 -4.257 0.069 1.00 12.15 O ATOM 401 CB LYS A 25 -5.506 -4.950 2.422 1.00 34.12 C ATOM 402 CG LYS A 25 -6.585 -4.488 3.425 1.00 71.43 C ATOM 403 CD LYS A 25 -7.758 -5.486 3.540 1.00 45.32 C ATOM 404 CE LYS A 25 -8.512 -5.664 2.215 1.00 1.25 C ATOM 405 NZ LYS A 25 -9.605 -6.663 2.328 1.00 31.44 N ATOM 0 H LYS A 25 -5.130 -2.760 0.698 1.00 32.54 H new ATOM 0 HA LYS A 25 -3.889 -3.759 3.205 1.00 12.23 H new ATOM 0 HB2 LYS A 25 -5.978 -5.129 1.456 1.00 34.12 H new ATOM 0 HB3 LYS A 25 -5.098 -5.903 2.759 1.00 34.12 H new ATOM 0 HG2 LYS A 25 -6.130 -4.354 4.406 1.00 71.43 H new ATOM 0 HG3 LYS A 25 -6.969 -3.516 3.117 1.00 71.43 H new ATOM 0 HD2 LYS A 25 -7.377 -6.453 3.870 1.00 45.32 H new ATOM 0 HD3 LYS A 25 -8.452 -5.139 4.305 1.00 45.32 H new ATOM 0 HE2 LYS A 25 -8.927 -4.706 1.902 1.00 1.25 H new ATOM 0 HE3 LYS A 25 -7.813 -5.977 1.439 1.00 1.25 H new ATOM 0 HZ1 LYS A 25 -10.089 -6.753 1.412 1.00 31.44 H new ATOM 0 HZ2 LYS A 25 -9.207 -7.584 2.601 1.00 31.44 H new ATOM 0 HZ3 LYS A 25 -10.286 -6.352 3.050 1.00 31.44 H new ATOM 419 N CYS A 26 -2.357 -5.352 1.820 1.00 30.21 N ATOM 420 CA CYS A 26 -1.316 -6.027 1.022 1.00 73.51 C ATOM 421 C CYS A 26 -1.929 -6.919 -0.075 1.00 0.15 C ATOM 422 O CYS A 26 -2.914 -7.628 0.152 1.00 41.33 O ATOM 423 CB CYS A 26 -0.357 -6.852 1.912 1.00 35.54 C ATOM 424 SG CYS A 26 1.000 -5.884 2.631 1.00 32.02 S ATOM 0 H CYS A 26 -2.305 -5.556 2.818 1.00 30.21 H new ATOM 0 HA CYS A 26 -0.736 -5.242 0.537 1.00 73.51 H new ATOM 0 HB2 CYS A 26 -0.930 -7.310 2.718 1.00 35.54 H new ATOM 0 HB3 CYS A 26 0.064 -7.664 1.319 1.00 35.54 H new ATOM 0 HG CYS A 26 0.512 -4.877 3.292 1.00 32.02 H new ATOM 429 N PHE A 27 -1.264 -6.898 -1.234 1.00 71.22 N ATOM 430 CA PHE A 27 -1.727 -7.513 -2.490 1.00 52.03 C ATOM 431 C PHE A 27 -1.822 -9.056 -2.433 1.00 13.23 C ATOM 432 O PHE A 27 -2.365 -9.672 -3.357 1.00 74.23 O ATOM 433 CB PHE A 27 -0.801 -7.048 -3.652 1.00 71.32 C ATOM 434 CG PHE A 27 0.688 -7.418 -3.507 1.00 52.31 C ATOM 435 CD1 PHE A 27 1.535 -6.682 -2.667 1.00 51.14 C ATOM 436 CD2 PHE A 27 1.245 -8.484 -4.218 1.00 71.03 C ATOM 437 CE1 PHE A 27 2.875 -7.002 -2.544 1.00 15.35 C ATOM 438 CE2 PHE A 27 2.587 -8.799 -4.087 1.00 31.13 C ATOM 439 CZ PHE A 27 3.397 -8.060 -3.253 1.00 0.11 C ATOM 0 H PHE A 27 -0.359 -6.438 -1.331 1.00 71.22 H new ATOM 0 HA PHE A 27 -2.748 -7.174 -2.662 1.00 52.03 H new ATOM 0 HB2 PHE A 27 -1.174 -7.475 -4.583 1.00 71.32 H new ATOM 0 HB3 PHE A 27 -0.880 -5.965 -3.744 1.00 71.32 H new ATOM 0 HD1 PHE A 27 1.134 -5.851 -2.106 1.00 51.14 H new ATOM 0 HD2 PHE A 27 0.621 -9.069 -4.878 1.00 71.03 H new ATOM 0 HE1 PHE A 27 3.511 -6.422 -1.892 1.00 15.35 H new ATOM 0 HE2 PHE A 27 3.001 -9.628 -4.641 1.00 31.13 H new ATOM 0 HZ PHE A 27 4.443 -8.311 -3.155 1.00 0.11 H new ATOM 449 N LYS A 28 -1.288 -9.675 -1.361 1.00 13.05 N ATOM 450 CA LYS A 28 -1.345 -11.141 -1.177 1.00 72.45 C ATOM 451 C LYS A 28 -1.622 -11.527 0.291 1.00 11.44 C ATOM 452 O LYS A 28 -2.372 -12.477 0.558 1.00 40.10 O ATOM 453 CB LYS A 28 -0.046 -11.807 -1.746 1.00 63.32 C ATOM 454 CG LYS A 28 1.307 -11.182 -1.295 1.00 40.54 C ATOM 455 CD LYS A 28 1.792 -11.664 0.086 1.00 13.22 C ATOM 456 CE LYS A 28 3.249 -11.285 0.374 1.00 14.44 C ATOM 457 NZ LYS A 28 4.195 -11.923 -0.580 1.00 3.54 N ATOM 0 H LYS A 28 -0.811 -9.181 -0.607 1.00 13.05 H new ATOM 0 HA LYS A 28 -2.190 -11.529 -1.746 1.00 72.45 H new ATOM 0 HB2 LYS A 28 -0.048 -12.859 -1.461 1.00 63.32 H new ATOM 0 HB3 LYS A 28 -0.093 -11.772 -2.834 1.00 63.32 H new ATOM 0 HG2 LYS A 28 2.069 -11.416 -2.038 1.00 40.54 H new ATOM 0 HG3 LYS A 28 1.205 -10.097 -1.274 1.00 40.54 H new ATOM 0 HD2 LYS A 28 1.152 -11.238 0.859 1.00 13.22 H new ATOM 0 HD3 LYS A 28 1.686 -12.747 0.145 1.00 13.22 H new ATOM 0 HE2 LYS A 28 3.358 -10.202 0.321 1.00 14.44 H new ATOM 0 HE3 LYS A 28 3.506 -11.582 1.391 1.00 14.44 H new ATOM 0 HZ1 LYS A 28 5.156 -11.898 -0.184 1.00 3.54 H new ATOM 0 HZ2 LYS A 28 3.912 -12.911 -0.741 1.00 3.54 H new ATOM 0 HZ3 LYS A 28 4.179 -11.407 -1.483 1.00 3.54 H new ATOM 471 N CYS A 29 -1.009 -10.799 1.241 1.00 24.50 N ATOM 472 CA CYS A 29 -1.126 -11.076 2.673 1.00 5.11 C ATOM 473 C CYS A 29 -2.412 -10.481 3.266 1.00 72.14 C ATOM 474 O CYS A 29 -2.926 -10.978 4.275 1.00 33.23 O ATOM 475 CB CYS A 29 0.118 -10.504 3.341 1.00 3.42 C ATOM 476 SG CYS A 29 0.155 -10.611 5.158 1.00 3.32 S ATOM 0 H CYS A 29 -0.415 -9.997 1.029 1.00 24.50 H new ATOM 0 HA CYS A 29 -1.193 -12.150 2.847 1.00 5.11 H new ATOM 0 HB2 CYS A 29 0.992 -11.023 2.947 1.00 3.42 H new ATOM 0 HB3 CYS A 29 0.213 -9.457 3.055 1.00 3.42 H new ATOM 0 HG CYS A 29 0.807 -9.595 5.639 1.00 3.32 H new ATOM 481 N GLY A 30 -2.913 -9.401 2.628 1.00 63.31 N ATOM 482 CA GLY A 30 -4.205 -8.801 2.972 1.00 32.12 C ATOM 483 C GLY A 30 -4.221 -8.047 4.297 1.00 31.30 C ATOM 484 O GLY A 30 -5.307 -7.760 4.820 1.00 25.43 O ATOM 0 H GLY A 30 -2.430 -8.928 1.864 1.00 63.31 H new ATOM 0 HA2 GLY A 30 -4.496 -8.116 2.176 1.00 32.12 H new ATOM 0 HA3 GLY A 30 -4.958 -9.588 3.007 1.00 32.12 H new ATOM 488 N VAL A 31 -3.031 -7.730 4.850 1.00 12.41 N ATOM 489 CA VAL A 31 -2.925 -6.923 6.080 1.00 64.52 C ATOM 490 C VAL A 31 -3.351 -5.466 5.802 1.00 42.22 C ATOM 491 O VAL A 31 -2.905 -4.875 4.820 1.00 11.30 O ATOM 492 CB VAL A 31 -1.479 -6.924 6.707 1.00 14.21 C ATOM 493 CG1 VAL A 31 -0.421 -6.412 5.719 1.00 10.43 C ATOM 494 CG2 VAL A 31 -1.451 -6.109 8.026 1.00 22.13 C ATOM 0 H VAL A 31 -2.133 -8.021 4.464 1.00 12.41 H new ATOM 0 HA VAL A 31 -3.594 -7.389 6.804 1.00 64.52 H new ATOM 0 HB VAL A 31 -1.226 -7.959 6.937 1.00 14.21 H new ATOM 0 HG11 VAL A 31 0.560 -6.430 6.194 1.00 10.43 H new ATOM 0 HG12 VAL A 31 -0.408 -7.051 4.836 1.00 10.43 H new ATOM 0 HG13 VAL A 31 -0.662 -5.391 5.424 1.00 10.43 H new ATOM 0 HG21 VAL A 31 -0.443 -6.123 8.441 1.00 22.13 H new ATOM 0 HG22 VAL A 31 -1.746 -5.079 7.824 1.00 22.13 H new ATOM 0 HG23 VAL A 31 -2.144 -6.551 8.742 1.00 22.13 H new ATOM 504 N PRO A 32 -4.264 -4.883 6.628 1.00 11.10 N ATOM 505 CA PRO A 32 -4.584 -3.446 6.560 1.00 44.44 C ATOM 506 C PRO A 32 -3.370 -2.558 6.911 1.00 62.14 C ATOM 507 O PRO A 32 -2.591 -2.877 7.822 1.00 44.35 O ATOM 508 CB PRO A 32 -5.739 -3.290 7.587 1.00 31.34 C ATOM 509 CG PRO A 32 -6.303 -4.672 7.716 1.00 62.24 C ATOM 510 CD PRO A 32 -5.104 -5.572 7.643 1.00 71.44 C ATOM 0 HA PRO A 32 -4.863 -3.124 5.557 1.00 44.44 H new ATOM 0 HB2 PRO A 32 -5.374 -2.918 8.544 1.00 31.34 H new ATOM 0 HB3 PRO A 32 -6.491 -2.584 7.236 1.00 31.34 H new ATOM 0 HG2 PRO A 32 -6.837 -4.797 8.658 1.00 62.24 H new ATOM 0 HG3 PRO A 32 -7.012 -4.888 6.917 1.00 62.24 H new ATOM 0 HD2 PRO A 32 -4.597 -5.655 8.604 1.00 71.44 H new ATOM 0 HD3 PRO A 32 -5.370 -6.583 7.334 1.00 71.44 H new ATOM 518 N LYS A 33 -3.229 -1.452 6.163 1.00 30.55 N ATOM 519 CA LYS A 33 -2.227 -0.393 6.412 1.00 34.05 C ATOM 520 C LYS A 33 -2.419 0.236 7.815 1.00 34.43 C ATOM 521 O LYS A 33 -1.495 0.832 8.382 1.00 65.03 O ATOM 522 CB LYS A 33 -2.357 0.698 5.321 1.00 5.30 C ATOM 523 CG LYS A 33 -1.286 1.810 5.388 1.00 73.14 C ATOM 524 CD LYS A 33 -1.610 3.010 4.474 1.00 43.43 C ATOM 525 CE LYS A 33 -2.825 3.801 4.976 1.00 33.05 C ATOM 526 NZ LYS A 33 -3.243 4.849 4.011 1.00 42.43 N ATOM 0 H LYS A 33 -3.817 -1.261 5.352 1.00 30.55 H new ATOM 0 HA LYS A 33 -1.232 -0.836 6.375 1.00 34.05 H new ATOM 0 HB2 LYS A 33 -2.305 0.221 4.342 1.00 5.30 H new ATOM 0 HB3 LYS A 33 -3.343 1.157 5.401 1.00 5.30 H new ATOM 0 HG2 LYS A 33 -1.194 2.158 6.417 1.00 73.14 H new ATOM 0 HG3 LYS A 33 -0.319 1.394 5.104 1.00 73.14 H new ATOM 0 HD2 LYS A 33 -0.744 3.670 4.421 1.00 43.43 H new ATOM 0 HD3 LYS A 33 -1.802 2.654 3.462 1.00 43.43 H new ATOM 0 HE2 LYS A 33 -3.656 3.117 5.151 1.00 33.05 H new ATOM 0 HE3 LYS A 33 -2.586 4.264 5.933 1.00 33.05 H new ATOM 0 HZ1 LYS A 33 -4.067 5.360 4.388 1.00 42.43 H new ATOM 0 HZ2 LYS A 33 -2.460 5.517 3.863 1.00 42.43 H new ATOM 0 HZ3 LYS A 33 -3.496 4.406 3.105 1.00 42.43 H new ATOM 540 N SER A 34 -3.647 0.084 8.350 1.00 14.41 N ATOM 541 CA SER A 34 -4.017 0.492 9.711 1.00 21.24 C ATOM 542 C SER A 34 -3.098 -0.167 10.778 1.00 65.55 C ATOM 543 O SER A 34 -2.752 0.462 11.780 1.00 23.34 O ATOM 544 CB SER A 34 -5.498 0.114 9.960 1.00 33.20 C ATOM 545 OG SER A 34 -5.951 0.554 11.226 1.00 3.11 O ATOM 0 H SER A 34 -4.421 -0.334 7.834 1.00 14.41 H new ATOM 0 HA SER A 34 -3.888 1.570 9.802 1.00 21.24 H new ATOM 0 HB2 SER A 34 -6.120 0.552 9.180 1.00 33.20 H new ATOM 0 HB3 SER A 34 -5.613 -0.968 9.889 1.00 33.20 H new ATOM 0 HG SER A 34 -6.889 0.298 11.345 1.00 3.11 H new ATOM 551 N GLU A 35 -2.708 -1.441 10.535 1.00 51.33 N ATOM 552 CA GLU A 35 -1.803 -2.198 11.432 1.00 12.50 C ATOM 553 C GLU A 35 -0.313 -1.913 11.095 1.00 64.43 C ATOM 554 O GLU A 35 0.578 -2.197 11.902 1.00 31.32 O ATOM 555 CB GLU A 35 -2.085 -3.728 11.322 1.00 74.24 C ATOM 556 CG GLU A 35 -3.548 -4.149 11.592 1.00 44.12 C ATOM 557 CD GLU A 35 -3.725 -5.680 11.674 1.00 71.42 C ATOM 558 OE1 GLU A 35 -3.737 -6.351 10.616 1.00 4.05 O ATOM 559 OE2 GLU A 35 -3.833 -6.224 12.797 1.00 12.50 O ATOM 0 H GLU A 35 -3.010 -1.970 9.717 1.00 51.33 H new ATOM 0 HA GLU A 35 -1.995 -1.870 12.454 1.00 12.50 H new ATOM 0 HB2 GLU A 35 -1.806 -4.062 10.322 1.00 74.24 H new ATOM 0 HB3 GLU A 35 -1.437 -4.252 12.025 1.00 74.24 H new ATOM 0 HG2 GLU A 35 -3.884 -3.699 12.526 1.00 44.12 H new ATOM 0 HG3 GLU A 35 -4.186 -3.756 10.801 1.00 44.12 H new ATOM 566 N ALA A 36 -0.068 -1.345 9.897 1.00 30.45 N ATOM 567 CA ALA A 36 1.292 -1.078 9.365 1.00 23.14 C ATOM 568 C ALA A 36 1.736 0.379 9.639 1.00 25.41 C ATOM 569 O ALA A 36 1.078 1.095 10.411 1.00 72.41 O ATOM 570 CB ALA A 36 1.307 -1.397 7.860 1.00 61.43 C ATOM 0 H ALA A 36 -0.812 -1.055 9.263 1.00 30.45 H new ATOM 0 HA ALA A 36 2.009 -1.719 9.877 1.00 23.14 H new ATOM 0 HB1 ALA A 36 2.301 -1.205 7.457 1.00 61.43 H new ATOM 0 HB2 ALA A 36 1.050 -2.445 7.708 1.00 61.43 H new ATOM 0 HB3 ALA A 36 0.580 -0.767 7.347 1.00 61.43 H new