USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 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 134:sc= -1.26! USER MOD Set 1.2: A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 15 CYS SG : rot -44:sc= -3.66! USER MOD Set 1.4: A 26 CYS SG : rot 50:sc= -0.456! USER MOD Set 1.5: A 29 CYS SG : rot 120:sc= -3.31! USER MOD Set 2.1: A 18 GLN : amide:sc= -0.0716 K(o=0.37,f=-10!) USER MOD Set 2.2: A 21 LYS NZ :NH3+ -136:sc= 0.443 (180deg=-0.143) USER MOD Single : A 13 ASN : amide:sc= -0.823 K(o=-0.82,f=-5.7!) USER MOD Single : A 19 ASN : amide:sc= -0.93 K(o=-0.93,f=-2.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0.00231 USER MOD ----------------------------------------------------------------- ATOM 127 N ASP A 9 4.422 4.136 0.629 1.00 31.02 N ATOM 128 CA ASP A 9 4.601 2.686 0.916 1.00 13.52 C ATOM 129 C ASP A 9 4.283 2.358 2.384 1.00 53.51 C ATOM 130 O ASP A 9 3.941 3.239 3.164 1.00 2.14 O ATOM 131 CB ASP A 9 6.025 2.180 0.499 1.00 0.31 C ATOM 132 CG ASP A 9 6.038 0.696 0.077 1.00 12.41 C ATOM 133 OD1 ASP A 9 6.233 -0.191 0.931 1.00 51.34 O ATOM 134 OD2 ASP A 9 5.802 0.419 -1.107 1.00 12.43 O ATOM 0 HA ASP A 9 3.882 2.144 0.302 1.00 13.52 H new ATOM 0 HB2 ASP A 9 6.394 2.790 -0.326 1.00 0.31 H new ATOM 0 HB3 ASP A 9 6.713 2.321 1.332 1.00 0.31 H new ATOM 139 N TRP A 10 4.351 1.077 2.729 1.00 14.20 N ATOM 140 CA TRP A 10 4.218 0.601 4.104 1.00 3.33 C ATOM 141 C TRP A 10 4.677 -0.853 4.147 1.00 15.33 C ATOM 142 O TRP A 10 4.206 -1.687 3.371 1.00 44.42 O ATOM 143 CB TRP A 10 2.766 0.780 4.655 1.00 22.11 C ATOM 144 CG TRP A 10 1.669 0.248 3.755 1.00 70.12 C ATOM 145 CD1 TRP A 10 1.087 0.881 2.683 1.00 63.22 C ATOM 146 CD2 TRP A 10 1.026 -1.023 3.855 1.00 55.24 C ATOM 147 NE1 TRP A 10 0.129 0.078 2.131 1.00 43.21 N ATOM 148 CE2 TRP A 10 0.071 -1.094 2.832 1.00 2.15 C ATOM 149 CE3 TRP A 10 1.170 -2.106 4.719 1.00 31.41 C ATOM 150 CZ2 TRP A 10 -0.740 -2.204 2.654 1.00 32.24 C ATOM 151 CZ3 TRP A 10 0.375 -3.204 4.540 1.00 54.32 C ATOM 152 CH2 TRP A 10 -0.572 -3.247 3.515 1.00 14.12 C ATOM 0 H TRP A 10 4.502 0.328 2.053 1.00 14.20 H new ATOM 0 HA TRP A 10 4.847 1.202 4.761 1.00 3.33 H new ATOM 0 HB2 TRP A 10 2.696 0.281 5.621 1.00 22.11 H new ATOM 0 HB3 TRP A 10 2.588 1.841 4.831 1.00 22.11 H new ATOM 0 HD1 TRP A 10 1.348 1.867 2.329 1.00 63.22 H new ATOM 0 HE1 TRP A 10 -0.450 0.315 1.325 1.00 43.21 H new ATOM 0 HE3 TRP A 10 1.897 -2.079 5.517 1.00 31.41 H new ATOM 0 HZ2 TRP A 10 -1.476 -2.241 1.864 1.00 32.24 H new ATOM 0 HZ3 TRP A 10 0.481 -4.051 5.202 1.00 54.32 H new ATOM 0 HH2 TRP A 10 -1.186 -4.128 3.402 1.00 14.12 H new ATOM 163 N LEU A 11 5.642 -1.123 5.023 1.00 65.31 N ATOM 164 CA LEU A 11 6.233 -2.451 5.182 1.00 44.44 C ATOM 165 C LEU A 11 5.289 -3.281 6.068 1.00 43.13 C ATOM 166 O LEU A 11 5.032 -2.895 7.213 1.00 34.24 O ATOM 167 CB LEU A 11 7.671 -2.310 5.796 1.00 42.23 C ATOM 168 CG LEU A 11 8.712 -3.441 5.473 1.00 32.30 C ATOM 169 CD1 LEU A 11 8.383 -4.773 6.173 1.00 74.53 C ATOM 170 CD2 LEU A 11 8.865 -3.623 3.943 1.00 42.41 C ATOM 0 H LEU A 11 6.039 -0.421 5.648 1.00 65.31 H new ATOM 0 HA LEU A 11 6.347 -2.962 4.226 1.00 44.44 H new ATOM 0 HB2 LEU A 11 8.089 -1.362 5.459 1.00 42.23 H new ATOM 0 HB3 LEU A 11 7.569 -2.246 6.879 1.00 42.23 H new ATOM 0 HG LEU A 11 9.671 -3.118 5.878 1.00 32.30 H new ATOM 0 HD11 LEU A 11 9.136 -5.517 5.913 1.00 74.53 H new ATOM 0 HD12 LEU A 11 8.377 -4.625 7.253 1.00 74.53 H new ATOM 0 HD13 LEU A 11 7.402 -5.122 5.849 1.00 74.53 H new ATOM 0 HD21 LEU A 11 9.591 -4.411 3.741 1.00 42.41 H new ATOM 0 HD22 LEU A 11 7.902 -3.897 3.511 1.00 42.41 H new ATOM 0 HD23 LEU A 11 9.210 -2.690 3.498 1.00 42.41 H new ATOM 182 N CYS A 12 4.766 -4.393 5.518 1.00 62.44 N ATOM 183 CA CYS A 12 3.844 -5.296 6.227 1.00 23.31 C ATOM 184 C CYS A 12 4.498 -5.915 7.483 1.00 71.33 C ATOM 185 O CYS A 12 5.719 -6.094 7.543 1.00 75.24 O ATOM 186 CB CYS A 12 3.376 -6.420 5.278 1.00 44.12 C ATOM 187 SG CYS A 12 2.440 -7.738 6.104 1.00 14.23 S ATOM 0 H CYS A 12 4.973 -4.690 4.565 1.00 62.44 H new ATOM 0 HA CYS A 12 2.988 -4.705 6.552 1.00 23.31 H new ATOM 0 HB2 CYS A 12 2.757 -5.985 4.493 1.00 44.12 H new ATOM 0 HB3 CYS A 12 4.248 -6.857 4.791 1.00 44.12 H new ATOM 0 HG CYS A 12 1.378 -8.017 5.409 1.00 14.23 H new ATOM 192 N ASN A 13 3.654 -6.252 8.472 1.00 64.32 N ATOM 193 CA ASN A 13 4.081 -6.849 9.758 1.00 75.21 C ATOM 194 C ASN A 13 4.138 -8.392 9.683 1.00 42.10 C ATOM 195 O ASN A 13 4.626 -9.039 10.611 1.00 53.20 O ATOM 196 CB ASN A 13 3.139 -6.373 10.911 1.00 52.30 C ATOM 197 CG ASN A 13 1.629 -6.591 10.659 1.00 70.41 C ATOM 198 OD1 ASN A 13 1.213 -7.507 9.951 1.00 61.31 O ATOM 199 ND2 ASN A 13 0.793 -5.743 11.250 1.00 52.30 N ATOM 0 H ASN A 13 2.645 -6.118 8.405 1.00 64.32 H new ATOM 0 HA ASN A 13 5.093 -6.505 9.971 1.00 75.21 H new ATOM 0 HB2 ASN A 13 3.418 -6.896 11.826 1.00 52.30 H new ATOM 0 HB3 ASN A 13 3.312 -5.311 11.086 1.00 52.30 H new ATOM 0 HD21 ASN A 13 -0.214 -5.845 11.120 1.00 52.30 H new ATOM 0 HD22 ASN A 13 1.158 -4.990 11.833 1.00 52.30 H new ATOM 206 N LYS A 14 3.629 -8.966 8.577 1.00 30.54 N ATOM 207 CA LYS A 14 3.583 -10.426 8.359 1.00 72.21 C ATOM 208 C LYS A 14 4.331 -10.815 7.071 1.00 72.54 C ATOM 209 O LYS A 14 5.395 -11.447 7.157 1.00 41.42 O ATOM 210 CB LYS A 14 2.121 -10.920 8.311 1.00 50.24 C ATOM 211 CG LYS A 14 1.369 -10.814 9.658 1.00 22.31 C ATOM 212 CD LYS A 14 -0.127 -11.173 9.527 1.00 2.34 C ATOM 213 CE LYS A 14 -0.875 -10.178 8.631 1.00 43.53 C ATOM 214 NZ LYS A 14 -2.279 -10.573 8.409 1.00 65.24 N ATOM 0 H LYS A 14 3.236 -8.428 7.805 1.00 30.54 H new ATOM 0 HA LYS A 14 4.084 -10.910 9.198 1.00 72.21 H new ATOM 0 HB2 LYS A 14 1.580 -10.345 7.560 1.00 50.24 H new ATOM 0 HB3 LYS A 14 2.112 -11.960 7.984 1.00 50.24 H new ATOM 0 HG2 LYS A 14 1.837 -11.478 10.385 1.00 22.31 H new ATOM 0 HG3 LYS A 14 1.464 -9.799 10.045 1.00 22.31 H new ATOM 0 HD2 LYS A 14 -0.225 -12.178 9.116 1.00 2.34 H new ATOM 0 HD3 LYS A 14 -0.585 -11.187 10.516 1.00 2.34 H new ATOM 0 HE2 LYS A 14 -0.846 -9.188 9.087 1.00 43.53 H new ATOM 0 HE3 LYS A 14 -0.365 -10.102 7.671 1.00 43.53 H new ATOM 0 HZ1 LYS A 14 -2.745 -9.872 7.798 1.00 65.24 H new ATOM 0 HZ2 LYS A 14 -2.309 -11.506 7.950 1.00 65.24 H new ATOM 0 HZ3 LYS A 14 -2.775 -10.620 9.322 1.00 65.24 H new ATOM 228 N CYS A 15 3.795 -10.445 5.871 1.00 23.24 N ATOM 229 CA CYS A 15 4.433 -10.816 4.601 1.00 71.53 C ATOM 230 C CYS A 15 5.708 -9.986 4.371 1.00 71.31 C ATOM 231 O CYS A 15 6.653 -10.441 3.726 1.00 54.44 O ATOM 232 CB CYS A 15 3.456 -10.635 3.441 1.00 10.34 C ATOM 233 SG CYS A 15 2.917 -8.931 3.154 1.00 5.14 S ATOM 0 H CYS A 15 2.938 -9.900 5.771 1.00 23.24 H new ATOM 0 HA CYS A 15 4.716 -11.867 4.652 1.00 71.53 H new ATOM 0 HB2 CYS A 15 3.923 -11.011 2.531 1.00 10.34 H new ATOM 0 HB3 CYS A 15 2.577 -11.252 3.626 1.00 10.34 H new ATOM 0 HG CYS A 15 2.631 -8.369 4.291 1.00 5.14 H new ATOM 238 N GLY A 16 5.709 -8.770 4.937 1.00 54.11 N ATOM 239 CA GLY A 16 6.859 -7.874 4.903 1.00 10.33 C ATOM 240 C GLY A 16 7.135 -7.303 3.523 1.00 33.23 C ATOM 241 O GLY A 16 8.286 -6.992 3.197 1.00 13.22 O ATOM 0 H GLY A 16 4.905 -8.385 5.432 1.00 54.11 H new ATOM 0 HA2 GLY A 16 6.693 -7.054 5.601 1.00 10.33 H new ATOM 0 HA3 GLY A 16 7.741 -8.413 5.249 1.00 10.33 H new ATOM 245 N VAL A 17 6.078 -7.153 2.713 1.00 60.02 N ATOM 246 CA VAL A 17 6.214 -6.711 1.312 1.00 20.11 C ATOM 247 C VAL A 17 6.283 -5.174 1.187 1.00 42.11 C ATOM 248 O VAL A 17 5.733 -4.431 2.013 1.00 1.43 O ATOM 249 CB VAL A 17 5.045 -7.251 0.403 1.00 15.22 C ATOM 250 CG1 VAL A 17 5.010 -8.792 0.403 1.00 53.22 C ATOM 251 CG2 VAL A 17 3.672 -6.660 0.809 1.00 62.44 C ATOM 0 H VAL A 17 5.116 -7.331 3.002 1.00 60.02 H new ATOM 0 HA VAL A 17 7.156 -7.133 0.963 1.00 20.11 H new ATOM 0 HB VAL A 17 5.248 -6.917 -0.614 1.00 15.22 H new ATOM 0 HG11 VAL A 17 4.194 -9.137 -0.232 1.00 53.22 H new ATOM 0 HG12 VAL A 17 5.955 -9.177 0.021 1.00 53.22 H new ATOM 0 HG13 VAL A 17 4.856 -9.152 1.420 1.00 53.22 H new ATOM 0 HG21 VAL A 17 2.896 -7.060 0.156 1.00 62.44 H new ATOM 0 HG22 VAL A 17 3.451 -6.929 1.842 1.00 62.44 H new ATOM 0 HG23 VAL A 17 3.701 -5.574 0.715 1.00 62.44 H new ATOM 261 N GLN A 18 7.016 -4.729 0.158 1.00 74.12 N ATOM 262 CA GLN A 18 6.943 -3.370 -0.385 1.00 45.32 C ATOM 263 C GLN A 18 5.802 -3.381 -1.415 1.00 21.12 C ATOM 264 O GLN A 18 5.881 -4.091 -2.428 1.00 53.44 O ATOM 265 CB GLN A 18 8.325 -2.991 -1.013 1.00 4.13 C ATOM 266 CG GLN A 18 8.416 -1.603 -1.729 1.00 53.22 C ATOM 267 CD GLN A 18 7.974 -1.599 -3.210 1.00 40.53 C ATOM 268 OE1 GLN A 18 7.422 -0.619 -3.710 1.00 70.31 O ATOM 269 NE2 GLN A 18 8.241 -2.682 -3.929 1.00 73.21 N ATOM 0 H GLN A 18 7.691 -5.318 -0.330 1.00 74.12 H new ATOM 0 HA GLN A 18 6.736 -2.618 0.376 1.00 45.32 H new ATOM 0 HB2 GLN A 18 9.076 -3.016 -0.223 1.00 4.13 H new ATOM 0 HB3 GLN A 18 8.594 -3.763 -1.733 1.00 4.13 H new ATOM 0 HG2 GLN A 18 7.802 -0.888 -1.181 1.00 53.22 H new ATOM 0 HG3 GLN A 18 9.445 -1.249 -1.672 1.00 53.22 H new ATOM 0 HE21 GLN A 18 8.699 -3.483 -3.494 1.00 73.21 H new ATOM 0 HE22 GLN A 18 7.988 -2.714 -4.917 1.00 73.21 H new ATOM 278 N ASN A 19 4.735 -2.626 -1.135 1.00 14.33 N ATOM 279 CA ASN A 19 3.466 -2.707 -1.894 1.00 72.20 C ATOM 280 C ASN A 19 3.385 -1.585 -2.950 1.00 41.24 C ATOM 281 O ASN A 19 4.390 -0.938 -3.249 1.00 55.51 O ATOM 282 CB ASN A 19 2.280 -2.658 -0.895 1.00 35.11 C ATOM 283 CG ASN A 19 2.186 -1.342 -0.123 1.00 55.33 C ATOM 284 OD1 ASN A 19 1.444 -0.431 -0.496 1.00 54.13 O ATOM 285 ND2 ASN A 19 2.956 -1.230 0.939 1.00 45.24 N ATOM 0 H ASN A 19 4.718 -1.941 -0.380 1.00 14.33 H new ATOM 0 HA ASN A 19 3.420 -3.649 -2.441 1.00 72.20 H new ATOM 0 HB2 ASN A 19 1.350 -2.817 -1.440 1.00 35.11 H new ATOM 0 HB3 ASN A 19 2.379 -3.480 -0.186 1.00 35.11 H new ATOM 0 HD21 ASN A 19 2.951 -0.368 1.484 1.00 45.24 H new ATOM 0 HD22 ASN A 19 3.557 -2.006 1.217 1.00 45.24 H new ATOM 292 N PHE A 20 2.181 -1.361 -3.523 1.00 73.04 N ATOM 293 CA PHE A 20 1.968 -0.318 -4.555 1.00 45.11 C ATOM 294 C PHE A 20 1.790 1.102 -3.910 1.00 62.02 C ATOM 295 O PHE A 20 1.314 2.050 -4.538 1.00 75.33 O ATOM 296 CB PHE A 20 0.734 -0.735 -5.420 1.00 3.24 C ATOM 297 CG PHE A 20 0.379 0.247 -6.543 1.00 1.40 C ATOM 298 CD1 PHE A 20 1.324 0.578 -7.515 1.00 13.22 C ATOM 299 CD2 PHE A 20 -0.874 0.860 -6.596 1.00 30.23 C ATOM 300 CE1 PHE A 20 1.026 1.488 -8.508 1.00 55.12 C ATOM 301 CE2 PHE A 20 -1.171 1.773 -7.590 1.00 71.22 C ATOM 302 CZ PHE A 20 -0.221 2.083 -8.549 1.00 24.32 C ATOM 0 H PHE A 20 1.340 -1.889 -3.289 1.00 73.04 H new ATOM 0 HA PHE A 20 2.846 -0.242 -5.196 1.00 45.11 H new ATOM 0 HB2 PHE A 20 0.929 -1.713 -5.859 1.00 3.24 H new ATOM 0 HB3 PHE A 20 -0.131 -0.846 -4.766 1.00 3.24 H new ATOM 0 HD1 PHE A 20 2.300 0.116 -7.490 1.00 13.22 H new ATOM 0 HD2 PHE A 20 -1.619 0.618 -5.852 1.00 30.23 H new ATOM 0 HE1 PHE A 20 1.767 1.736 -9.254 1.00 55.12 H new ATOM 0 HE2 PHE A 20 -2.142 2.244 -7.619 1.00 71.22 H new ATOM 0 HZ PHE A 20 -0.455 2.791 -9.330 1.00 24.32 H new ATOM 312 N LYS A 21 2.231 1.234 -2.642 1.00 42.24 N ATOM 313 CA LYS A 21 2.310 2.498 -1.863 1.00 22.33 C ATOM 314 C LYS A 21 0.934 3.138 -1.543 1.00 33.30 C ATOM 315 O LYS A 21 0.849 4.014 -0.685 1.00 61.20 O ATOM 316 CB LYS A 21 3.277 3.516 -2.547 1.00 70.05 C ATOM 317 CG LYS A 21 4.618 2.875 -2.970 1.00 61.03 C ATOM 318 CD LYS A 21 5.705 3.876 -3.380 1.00 54.11 C ATOM 319 CE LYS A 21 6.959 3.143 -3.905 1.00 63.43 C ATOM 320 NZ LYS A 21 7.387 2.031 -2.999 1.00 13.22 N ATOM 0 H LYS A 21 2.557 0.430 -2.105 1.00 42.24 H new ATOM 0 HA LYS A 21 2.723 2.223 -0.892 1.00 22.33 H new ATOM 0 HB2 LYS A 21 2.789 3.940 -3.425 1.00 70.05 H new ATOM 0 HB3 LYS A 21 3.474 4.341 -1.862 1.00 70.05 H new ATOM 0 HG2 LYS A 21 4.993 2.270 -2.144 1.00 61.03 H new ATOM 0 HG3 LYS A 21 4.434 2.197 -3.804 1.00 61.03 H new ATOM 0 HD2 LYS A 21 5.319 4.543 -4.151 1.00 54.11 H new ATOM 0 HD3 LYS A 21 5.973 4.498 -2.526 1.00 54.11 H new ATOM 0 HE2 LYS A 21 6.754 2.742 -4.897 1.00 63.43 H new ATOM 0 HE3 LYS A 21 7.776 3.856 -4.012 1.00 63.43 H new ATOM 0 HZ1 LYS A 21 8.420 2.059 -2.879 1.00 13.22 H new ATOM 0 HZ2 LYS A 21 6.927 2.141 -2.073 1.00 13.22 H new ATOM 0 HZ3 LYS A 21 7.112 1.119 -3.415 1.00 13.22 H new ATOM 334 N ARG A 22 -0.120 2.648 -2.197 1.00 13.21 N ATOM 335 CA ARG A 22 -1.481 3.196 -2.146 1.00 3.31 C ATOM 336 C ARG A 22 -2.447 2.131 -1.605 1.00 73.13 C ATOM 337 O ARG A 22 -3.601 2.427 -1.285 1.00 5.24 O ATOM 338 CB ARG A 22 -1.870 3.633 -3.583 1.00 51.34 C ATOM 339 CG ARG A 22 -3.253 4.296 -3.731 1.00 34.20 C ATOM 340 CD ARG A 22 -3.410 5.570 -2.881 1.00 50.54 C ATOM 341 NE ARG A 22 -4.698 6.239 -3.134 1.00 11.03 N ATOM 342 CZ ARG A 22 -5.588 6.600 -2.196 1.00 61.33 C ATOM 343 NH1 ARG A 22 -5.361 6.371 -0.897 1.00 42.03 N ATOM 344 NH2 ARG A 22 -6.699 7.214 -2.566 1.00 73.14 N ATOM 0 H ARG A 22 -0.049 1.828 -2.800 1.00 13.21 H new ATOM 0 HA ARG A 22 -1.533 4.056 -1.479 1.00 3.31 H new ATOM 0 HB2 ARG A 22 -1.114 4.328 -3.948 1.00 51.34 H new ATOM 0 HB3 ARG A 22 -1.837 2.757 -4.230 1.00 51.34 H new ATOM 0 HG2 ARG A 22 -3.419 4.544 -4.779 1.00 34.20 H new ATOM 0 HG3 ARG A 22 -4.024 3.580 -3.446 1.00 34.20 H new ATOM 0 HD2 ARG A 22 -3.334 5.314 -1.824 1.00 50.54 H new ATOM 0 HD3 ARG A 22 -2.593 6.257 -3.102 1.00 50.54 H new ATOM 0 HE ARG A 22 -4.934 6.446 -4.105 1.00 11.03 H new ATOM 0 HH11 ARG A 22 -4.498 5.914 -0.603 1.00 42.03 H new ATOM 0 HH12 ARG A 22 -6.051 6.654 -0.201 1.00 42.03 H new ATOM 0 HH21 ARG A 22 -6.870 7.407 -3.553 1.00 73.14 H new ATOM 0 HH22 ARG A 22 -7.385 7.494 -1.865 1.00 73.14 H new ATOM 358 N ARG A 23 -1.953 0.882 -1.525 1.00 22.11 N ATOM 359 CA ARG A 23 -2.711 -0.273 -1.010 1.00 13.42 C ATOM 360 C ARG A 23 -3.268 -0.003 0.400 1.00 62.52 C ATOM 361 O ARG A 23 -2.541 0.447 1.287 1.00 21.22 O ATOM 362 CB ARG A 23 -1.808 -1.530 -0.975 1.00 33.25 C ATOM 363 CG ARG A 23 -1.345 -2.057 -2.348 1.00 20.03 C ATOM 364 CD ARG A 23 -2.451 -2.756 -3.169 1.00 65.41 C ATOM 365 NE ARG A 23 -3.395 -1.819 -3.822 1.00 44.22 N ATOM 366 CZ ARG A 23 -3.881 -1.963 -5.074 1.00 62.21 C ATOM 367 NH1 ARG A 23 -3.537 -3.008 -5.833 1.00 65.42 N ATOM 368 NH2 ARG A 23 -4.715 -1.069 -5.565 1.00 1.53 N ATOM 0 H ARG A 23 -1.006 0.644 -1.819 1.00 22.11 H new ATOM 0 HA ARG A 23 -3.552 -0.441 -1.683 1.00 13.42 H new ATOM 0 HB2 ARG A 23 -0.926 -1.305 -0.376 1.00 33.25 H new ATOM 0 HB3 ARG A 23 -2.346 -2.328 -0.462 1.00 33.25 H new ATOM 0 HG2 ARG A 23 -0.950 -1.224 -2.929 1.00 20.03 H new ATOM 0 HG3 ARG A 23 -0.524 -2.758 -2.197 1.00 20.03 H new ATOM 0 HD2 ARG A 23 -1.985 -3.378 -3.933 1.00 65.41 H new ATOM 0 HD3 ARG A 23 -3.011 -3.422 -2.513 1.00 65.41 H new ATOM 0 HE ARG A 23 -3.700 -1.006 -3.287 1.00 44.22 H new ATOM 0 HH11 ARG A 23 -2.897 -3.714 -5.469 1.00 65.42 H new ATOM 0 HH12 ARG A 23 -3.914 -3.100 -6.776 1.00 65.42 H new ATOM 0 HH21 ARG A 23 -4.994 -0.267 -5.000 1.00 1.53 H new ATOM 0 HH22 ARG A 23 -5.081 -1.179 -6.511 1.00 1.53 H new ATOM 382 N GLU A 24 -4.570 -0.254 0.567 1.00 52.01 N ATOM 383 CA GLU A 24 -5.232 -0.234 1.880 1.00 33.10 C ATOM 384 C GLU A 24 -4.903 -1.531 2.633 1.00 32.52 C ATOM 385 O GLU A 24 -4.820 -1.553 3.858 1.00 60.52 O ATOM 386 CB GLU A 24 -6.759 -0.055 1.693 1.00 34.41 C ATOM 387 CG GLU A 24 -7.565 0.011 3.011 1.00 52.32 C ATOM 388 CD GLU A 24 -9.023 0.437 2.801 1.00 51.42 C ATOM 389 OE1 GLU A 24 -9.845 -0.405 2.391 1.00 54.24 O ATOM 390 OE2 GLU A 24 -9.340 1.631 3.009 1.00 44.32 O ATOM 0 H GLU A 24 -5.198 -0.478 -0.205 1.00 52.01 H new ATOM 0 HA GLU A 24 -4.868 0.606 2.472 1.00 33.10 H new ATOM 0 HB2 GLU A 24 -6.938 0.859 1.127 1.00 34.41 H new ATOM 0 HB3 GLU A 24 -7.138 -0.882 1.092 1.00 34.41 H new ATOM 0 HG2 GLU A 24 -7.544 -0.967 3.493 1.00 52.32 H new ATOM 0 HG3 GLU A 24 -7.082 0.712 3.691 1.00 52.32 H new ATOM 397 N LYS A 25 -4.738 -2.613 1.858 1.00 54.34 N ATOM 398 CA LYS A 25 -4.309 -3.930 2.349 1.00 2.52 C ATOM 399 C LYS A 25 -3.277 -4.514 1.371 1.00 74.23 C ATOM 400 O LYS A 25 -3.316 -4.196 0.175 1.00 72.10 O ATOM 401 CB LYS A 25 -5.520 -4.891 2.476 1.00 1.22 C ATOM 402 CG LYS A 25 -6.623 -4.425 3.458 1.00 23.43 C ATOM 403 CD LYS A 25 -7.822 -5.397 3.514 1.00 50.01 C ATOM 404 CE LYS A 25 -8.489 -5.601 2.142 1.00 20.21 C ATOM 405 NZ LYS A 25 -9.675 -6.490 2.216 1.00 43.43 N ATOM 0 H LYS A 25 -4.903 -2.596 0.852 1.00 54.34 H new ATOM 0 HA LYS A 25 -3.863 -3.815 3.337 1.00 2.52 H new ATOM 0 HB2 LYS A 25 -5.965 -5.024 1.490 1.00 1.22 H new ATOM 0 HB3 LYS A 25 -5.158 -5.868 2.796 1.00 1.22 H new ATOM 0 HG2 LYS A 25 -6.196 -4.324 4.456 1.00 23.43 H new ATOM 0 HG3 LYS A 25 -6.975 -3.437 3.160 1.00 23.43 H new ATOM 0 HD2 LYS A 25 -7.485 -6.361 3.896 1.00 50.01 H new ATOM 0 HD3 LYS A 25 -8.561 -5.015 4.219 1.00 50.01 H new ATOM 0 HE2 LYS A 25 -8.788 -4.633 1.739 1.00 20.21 H new ATOM 0 HE3 LYS A 25 -7.763 -6.025 1.448 1.00 20.21 H new ATOM 0 HZ1 LYS A 25 -10.089 -6.596 1.268 1.00 43.43 H new ATOM 0 HZ2 LYS A 25 -9.388 -7.423 2.575 1.00 43.43 H new ATOM 0 HZ3 LYS A 25 -10.381 -6.075 2.857 1.00 43.43 H new ATOM 419 N CYS A 26 -2.361 -5.372 1.883 1.00 4.40 N ATOM 420 CA CYS A 26 -1.317 -6.029 1.064 1.00 22.24 C ATOM 421 C CYS A 26 -1.945 -6.866 -0.067 1.00 75.12 C ATOM 422 O CYS A 26 -3.016 -7.449 0.108 1.00 0.12 O ATOM 423 CB CYS A 26 -0.401 -6.912 1.944 1.00 64.43 C ATOM 424 SG CYS A 26 0.901 -5.989 2.804 1.00 35.14 S ATOM 0 H CYS A 26 -2.326 -5.626 2.870 1.00 4.40 H new ATOM 0 HA CYS A 26 -0.709 -5.246 0.611 1.00 22.24 H new ATOM 0 HB2 CYS A 26 -1.013 -7.431 2.682 1.00 64.43 H new ATOM 0 HB3 CYS A 26 0.061 -7.676 1.319 1.00 64.43 H new ATOM 0 HG CYS A 26 0.378 -4.968 3.415 1.00 35.14 H new ATOM 429 N PHE A 27 -1.232 -6.950 -1.200 1.00 10.30 N ATOM 430 CA PHE A 27 -1.739 -7.586 -2.443 1.00 30.42 C ATOM 431 C PHE A 27 -1.920 -9.115 -2.297 1.00 73.32 C ATOM 432 O PHE A 27 -2.608 -9.742 -3.108 1.00 64.25 O ATOM 433 CB PHE A 27 -0.789 -7.263 -3.630 1.00 25.13 C ATOM 434 CG PHE A 27 0.626 -7.850 -3.520 1.00 61.54 C ATOM 435 CD1 PHE A 27 1.597 -7.235 -2.729 1.00 30.31 C ATOM 436 CD2 PHE A 27 0.980 -9.013 -4.210 1.00 45.15 C ATOM 437 CE1 PHE A 27 2.868 -7.757 -2.640 1.00 50.43 C ATOM 438 CE2 PHE A 27 2.256 -9.530 -4.117 1.00 1.22 C ATOM 439 CZ PHE A 27 3.196 -8.905 -3.329 1.00 24.41 C ATOM 0 H PHE A 27 -0.285 -6.581 -1.289 1.00 10.30 H new ATOM 0 HA PHE A 27 -2.727 -7.169 -2.641 1.00 30.42 H new ATOM 0 HB2 PHE A 27 -1.246 -7.630 -4.549 1.00 25.13 H new ATOM 0 HB3 PHE A 27 -0.708 -6.180 -3.724 1.00 25.13 H new ATOM 0 HD1 PHE A 27 1.349 -6.339 -2.180 1.00 30.31 H new ATOM 0 HD2 PHE A 27 0.245 -9.513 -4.824 1.00 45.15 H new ATOM 0 HE1 PHE A 27 3.610 -7.266 -2.029 1.00 50.43 H new ATOM 0 HE2 PHE A 27 2.517 -10.425 -4.662 1.00 1.22 H new ATOM 0 HZ PHE A 27 4.192 -9.315 -3.250 1.00 24.41 H new ATOM 449 N LYS A 28 -1.320 -9.702 -1.247 1.00 45.11 N ATOM 450 CA LYS A 28 -1.287 -11.162 -1.054 1.00 30.24 C ATOM 451 C LYS A 28 -1.652 -11.542 0.394 1.00 32.24 C ATOM 452 O LYS A 28 -2.389 -12.507 0.620 1.00 14.33 O ATOM 453 CB LYS A 28 0.117 -11.694 -1.485 1.00 23.42 C ATOM 454 CG LYS A 28 1.343 -10.974 -0.841 1.00 75.34 C ATOM 455 CD LYS A 28 1.824 -11.607 0.479 1.00 55.13 C ATOM 456 CE LYS A 28 2.304 -13.060 0.314 1.00 11.03 C ATOM 457 NZ LYS A 28 2.809 -13.639 1.585 1.00 65.12 N ATOM 0 H LYS A 28 -0.846 -9.180 -0.510 1.00 45.11 H new ATOM 0 HA LYS A 28 -2.040 -11.638 -1.682 1.00 30.24 H new ATOM 0 HB2 LYS A 28 0.173 -12.755 -1.241 1.00 23.42 H new ATOM 0 HB3 LYS A 28 0.199 -11.611 -2.569 1.00 23.42 H new ATOM 0 HG2 LYS A 28 2.168 -10.976 -1.554 1.00 75.34 H new ATOM 0 HG3 LYS A 28 1.083 -9.931 -0.658 1.00 75.34 H new ATOM 0 HD2 LYS A 28 2.637 -11.007 0.888 1.00 55.13 H new ATOM 0 HD3 LYS A 28 1.011 -11.580 1.205 1.00 55.13 H new ATOM 0 HE2 LYS A 28 1.482 -13.671 -0.059 1.00 11.03 H new ATOM 0 HE3 LYS A 28 3.093 -13.096 -0.437 1.00 11.03 H new ATOM 0 HZ1 LYS A 28 3.120 -14.618 1.421 1.00 65.12 H new ATOM 0 HZ2 LYS A 28 3.611 -13.074 1.929 1.00 65.12 H new ATOM 0 HZ3 LYS A 28 2.050 -13.631 2.296 1.00 65.12 H new ATOM 471 N CYS A 29 -1.117 -10.781 1.368 1.00 43.54 N ATOM 472 CA CYS A 29 -1.363 -11.007 2.790 1.00 60.31 C ATOM 473 C CYS A 29 -2.687 -10.369 3.242 1.00 32.31 C ATOM 474 O CYS A 29 -3.419 -10.947 4.057 1.00 51.51 O ATOM 475 CB CYS A 29 -0.171 -10.434 3.555 1.00 51.11 C ATOM 476 SG CYS A 29 -0.285 -10.548 5.361 1.00 62.01 S ATOM 0 H CYS A 29 -0.500 -9.990 1.181 1.00 43.54 H new ATOM 0 HA CYS A 29 -1.462 -12.074 2.992 1.00 60.31 H new ATOM 0 HB2 CYS A 29 0.731 -10.952 3.231 1.00 51.11 H new ATOM 0 HB3 CYS A 29 -0.053 -9.386 3.280 1.00 51.11 H new ATOM 0 HG CYS A 29 0.708 -11.253 5.815 1.00 62.01 H new ATOM 481 N GLY A 30 -2.978 -9.176 2.699 1.00 65.12 N ATOM 482 CA GLY A 30 -4.228 -8.473 2.972 1.00 11.12 C ATOM 483 C GLY A 30 -4.301 -7.847 4.362 1.00 15.22 C ATOM 484 O GLY A 30 -5.401 -7.633 4.876 1.00 11.32 O ATOM 0 H GLY A 30 -2.354 -8.680 2.063 1.00 65.12 H new ATOM 0 HA2 GLY A 30 -4.363 -7.690 2.225 1.00 11.12 H new ATOM 0 HA3 GLY A 30 -5.057 -9.171 2.856 1.00 11.12 H new ATOM 488 N VAL A 31 -3.133 -7.556 4.974 1.00 11.53 N ATOM 489 CA VAL A 31 -3.084 -6.824 6.257 1.00 12.44 C ATOM 490 C VAL A 31 -3.404 -5.332 6.014 1.00 65.53 C ATOM 491 O VAL A 31 -2.904 -4.757 5.042 1.00 50.22 O ATOM 492 CB VAL A 31 -1.694 -6.972 6.985 1.00 23.11 C ATOM 493 CG1 VAL A 31 -0.530 -6.451 6.120 1.00 20.44 C ATOM 494 CG2 VAL A 31 -1.700 -6.287 8.377 1.00 32.12 C ATOM 0 H VAL A 31 -2.218 -7.815 4.604 1.00 11.53 H new ATOM 0 HA VAL A 31 -3.833 -7.264 6.915 1.00 12.44 H new ATOM 0 HB VAL A 31 -1.535 -8.039 7.139 1.00 23.11 H new ATOM 0 HG11 VAL A 31 0.408 -6.573 6.661 1.00 20.44 H new ATOM 0 HG12 VAL A 31 -0.488 -7.016 5.189 1.00 20.44 H new ATOM 0 HG13 VAL A 31 -0.686 -5.395 5.897 1.00 20.44 H new ATOM 0 HG21 VAL A 31 -0.725 -6.411 8.848 1.00 32.12 H new ATOM 0 HG22 VAL A 31 -1.914 -5.225 8.259 1.00 32.12 H new ATOM 0 HG23 VAL A 31 -2.466 -6.744 9.004 1.00 32.12 H new ATOM 504 N PRO A 32 -4.284 -4.697 6.851 1.00 60.14 N ATOM 505 CA PRO A 32 -4.575 -3.251 6.737 1.00 3.42 C ATOM 506 C PRO A 32 -3.328 -2.361 6.979 1.00 45.34 C ATOM 507 O PRO A 32 -2.488 -2.668 7.832 1.00 53.10 O ATOM 508 CB PRO A 32 -5.664 -3.019 7.820 1.00 54.53 C ATOM 509 CG PRO A 32 -6.257 -4.376 8.059 1.00 4.21 C ATOM 510 CD PRO A 32 -5.098 -5.330 7.930 1.00 40.45 C ATOM 0 HA PRO A 32 -4.898 -2.977 5.733 1.00 3.42 H new ATOM 0 HB2 PRO A 32 -5.233 -2.608 8.733 1.00 54.53 H new ATOM 0 HB3 PRO A 32 -6.419 -2.311 7.477 1.00 54.53 H new ATOM 0 HG2 PRO A 32 -6.714 -4.440 9.047 1.00 4.21 H new ATOM 0 HG3 PRO A 32 -7.037 -4.601 7.332 1.00 4.21 H new ATOM 0 HD2 PRO A 32 -4.539 -5.419 8.862 1.00 40.45 H new ATOM 0 HD3 PRO A 32 -5.425 -6.333 7.657 1.00 40.45 H new ATOM 518 N LYS A 33 -3.249 -1.256 6.218 1.00 72.41 N ATOM 519 CA LYS A 33 -2.184 -0.254 6.317 1.00 0.43 C ATOM 520 C LYS A 33 -2.271 0.493 7.668 1.00 61.24 C ATOM 521 O LYS A 33 -1.258 0.966 8.200 1.00 44.14 O ATOM 522 CB LYS A 33 -2.277 0.710 5.085 1.00 32.11 C ATOM 523 CG LYS A 33 -1.292 1.912 5.112 1.00 11.32 C ATOM 524 CD LYS A 33 -1.935 3.220 5.676 1.00 21.45 C ATOM 525 CE LYS A 33 -0.931 4.065 6.441 1.00 33.25 C ATOM 526 NZ LYS A 33 -1.546 5.268 7.039 1.00 44.35 N ATOM 0 H LYS A 33 -3.941 -1.034 5.502 1.00 72.41 H new ATOM 0 HA LYS A 33 -1.206 -0.735 6.294 1.00 0.43 H new ATOM 0 HB2 LYS A 33 -2.097 0.133 4.178 1.00 32.11 H new ATOM 0 HB3 LYS A 33 -3.295 1.096 5.021 1.00 32.11 H new ATOM 0 HG2 LYS A 33 -0.425 1.650 5.718 1.00 11.32 H new ATOM 0 HG3 LYS A 33 -0.929 2.099 4.101 1.00 11.32 H new ATOM 0 HD2 LYS A 33 -2.348 3.804 4.854 1.00 21.45 H new ATOM 0 HD3 LYS A 33 -2.766 2.961 6.333 1.00 21.45 H new ATOM 0 HE2 LYS A 33 -0.478 3.462 7.228 1.00 33.25 H new ATOM 0 HE3 LYS A 33 -0.128 4.367 5.769 1.00 33.25 H new ATOM 0 HZ1 LYS A 33 -0.821 5.811 7.550 1.00 44.35 H new ATOM 0 HZ2 LYS A 33 -1.955 5.859 6.287 1.00 44.35 H new ATOM 0 HZ3 LYS A 33 -2.295 4.982 7.701 1.00 44.35 H new ATOM 540 N SER A 34 -3.501 0.575 8.207 1.00 24.35 N ATOM 541 CA SER A 34 -3.775 1.135 9.535 1.00 44.23 C ATOM 542 C SER A 34 -3.125 0.273 10.636 1.00 55.10 C ATOM 543 O SER A 34 -2.682 0.790 11.667 1.00 12.33 O ATOM 544 CB SER A 34 -5.299 1.213 9.735 1.00 63.23 C ATOM 545 OG SER A 34 -5.904 -0.048 9.474 1.00 3.31 O ATOM 0 H SER A 34 -4.339 0.250 7.724 1.00 24.35 H new ATOM 0 HA SER A 34 -3.346 2.135 9.604 1.00 44.23 H new ATOM 0 HB2 SER A 34 -5.522 1.525 10.755 1.00 63.23 H new ATOM 0 HB3 SER A 34 -5.720 1.969 9.072 1.00 63.23 H new ATOM 0 HG SER A 34 -6.872 0.020 9.608 1.00 3.31 H new ATOM 551 N GLU A 35 -3.060 -1.051 10.379 1.00 1.31 N ATOM 552 CA GLU A 35 -2.427 -2.037 11.283 1.00 62.12 C ATOM 553 C GLU A 35 -0.913 -2.192 10.952 1.00 61.20 C ATOM 554 O GLU A 35 -0.219 -3.039 11.520 1.00 50.33 O ATOM 555 CB GLU A 35 -3.157 -3.404 11.155 1.00 44.21 C ATOM 556 CG GLU A 35 -2.868 -4.397 12.306 1.00 31.43 C ATOM 557 CD GLU A 35 -3.371 -5.815 12.019 1.00 21.55 C ATOM 558 OE1 GLU A 35 -4.602 -6.025 11.992 1.00 42.25 O ATOM 559 OE2 GLU A 35 -2.541 -6.719 11.806 1.00 32.22 O ATOM 0 H GLU A 35 -3.448 -1.469 9.533 1.00 1.31 H new ATOM 0 HA GLU A 35 -2.512 -1.683 12.310 1.00 62.12 H new ATOM 0 HB2 GLU A 35 -4.231 -3.225 11.108 1.00 44.21 H new ATOM 0 HB3 GLU A 35 -2.870 -3.868 10.211 1.00 44.21 H new ATOM 0 HG2 GLU A 35 -1.794 -4.429 12.488 1.00 31.43 H new ATOM 0 HG3 GLU A 35 -3.336 -4.030 13.220 1.00 31.43 H new ATOM 566 N ALA A 36 -0.422 -1.360 10.029 1.00 53.32 N ATOM 567 CA ALA A 36 0.987 -1.334 9.602 1.00 20.41 C ATOM 568 C ALA A 36 1.558 0.082 9.805 1.00 12.41 C ATOM 569 O ALA A 36 1.062 0.820 10.667 1.00 12.11 O ATOM 570 CB ALA A 36 1.076 -1.812 8.148 1.00 2.40 C ATOM 0 H ALA A 36 -1.000 -0.672 9.547 1.00 53.32 H new ATOM 0 HA ALA A 36 1.592 -2.010 10.206 1.00 20.41 H new ATOM 0 HB1 ALA A 36 2.116 -1.796 7.823 1.00 2.40 H new ATOM 0 HB2 ALA A 36 0.688 -2.828 8.075 1.00 2.40 H new ATOM 0 HB3 ALA A 36 0.487 -1.152 7.511 1.00 2.40 H new