USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 CYS SG : rot -10:sc= -6.02! USER MOD Set 2.1: A 12 CYS SG : rot 127:sc= -3.65! USER MOD Set 2.2: A 15 CYS SG : rot -43:sc= -4.49! USER MOD Set 2.3: A 26 CYS SG : rot 22:sc= -3.94! USER MOD Single : A 13 ASN : amide:sc= -1.26 K(o=-1.3,f=-8.3!) USER MOD Single : A 18 GLN : amide:sc= -4.06! K(o=-4.1!,f=-1.4) USER MOD Single : A 19 ASN : amide:sc= -3.75! C(o=-3.8!,f=-7.9!) USER MOD Single : A 21 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0171) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -148:sc= -1.42 (180deg=-2.92!) 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 3.889 4.285 -0.090 1.00 1.43 N ATOM 128 CA ASP A 9 4.412 2.908 -0.147 1.00 45.41 C ATOM 129 C ASP A 9 4.894 2.463 1.238 1.00 42.11 C ATOM 130 O ASP A 9 5.849 3.014 1.780 1.00 64.35 O ATOM 131 CB ASP A 9 5.586 2.847 -1.153 1.00 73.45 C ATOM 132 CG ASP A 9 5.214 3.236 -2.597 1.00 1.41 C ATOM 133 OD1 ASP A 9 5.128 4.457 -2.887 1.00 63.33 O ATOM 134 OD2 ASP A 9 4.992 2.334 -3.438 1.00 54.20 O ATOM 0 HA ASP A 9 3.616 2.238 -0.471 1.00 45.41 H new ATOM 0 HB2 ASP A 9 6.380 3.508 -0.806 1.00 73.45 H new ATOM 0 HB3 ASP A 9 5.992 1.836 -1.156 1.00 73.45 H new ATOM 139 N TRP A 10 4.200 1.488 1.800 1.00 23.54 N ATOM 140 CA TRP A 10 4.448 0.982 3.145 1.00 44.05 C ATOM 141 C TRP A 10 4.958 -0.459 3.106 1.00 13.23 C ATOM 142 O TRP A 10 4.847 -1.159 2.088 1.00 22.42 O ATOM 143 CB TRP A 10 3.177 1.129 4.014 1.00 45.12 C ATOM 144 CG TRP A 10 1.897 0.577 3.422 1.00 12.43 C ATOM 145 CD1 TRP A 10 0.975 1.258 2.678 1.00 73.41 C ATOM 146 CD2 TRP A 10 1.405 -0.767 3.527 1.00 61.13 C ATOM 147 NE1 TRP A 10 -0.077 0.436 2.369 1.00 74.01 N ATOM 148 CE2 TRP A 10 0.179 -0.819 2.856 1.00 71.23 C ATOM 149 CE3 TRP A 10 1.893 -1.925 4.126 1.00 11.33 C ATOM 150 CZ2 TRP A 10 -0.577 -1.980 2.779 1.00 71.34 C ATOM 151 CZ3 TRP A 10 1.152 -3.077 4.039 1.00 40.41 C ATOM 152 CH2 TRP A 10 -0.071 -3.101 3.362 1.00 50.32 C ATOM 0 H TRP A 10 3.431 1.014 1.326 1.00 23.54 H new ATOM 0 HA TRP A 10 5.234 1.580 3.606 1.00 44.05 H new ATOM 0 HB2 TRP A 10 3.355 0.634 4.968 1.00 45.12 H new ATOM 0 HB3 TRP A 10 3.028 2.187 4.227 1.00 45.12 H new ATOM 0 HD1 TRP A 10 1.063 2.292 2.378 1.00 73.41 H new ATOM 0 HE1 TRP A 10 -0.915 0.714 1.859 1.00 74.01 H new ATOM 0 HE3 TRP A 10 2.838 -1.917 4.650 1.00 11.33 H new ATOM 0 HZ2 TRP A 10 -1.532 -1.994 2.275 1.00 71.34 H new ATOM 0 HZ3 TRP A 10 1.520 -3.981 4.502 1.00 40.41 H new ATOM 0 HH2 TRP A 10 -0.625 -4.026 3.300 1.00 50.32 H new ATOM 163 N LEU A 11 5.521 -0.869 4.243 1.00 5.31 N ATOM 164 CA LEU A 11 6.121 -2.190 4.447 1.00 24.22 C ATOM 165 C LEU A 11 5.204 -2.941 5.441 1.00 2.53 C ATOM 166 O LEU A 11 4.804 -2.365 6.459 1.00 2.41 O ATOM 167 CB LEU A 11 7.592 -1.994 4.985 1.00 53.35 C ATOM 168 CG LEU A 11 8.628 -3.164 4.782 1.00 21.23 C ATOM 169 CD1 LEU A 11 8.344 -4.381 5.681 1.00 73.24 C ATOM 170 CD2 LEU A 11 8.723 -3.566 3.290 1.00 33.14 C ATOM 0 H LEU A 11 5.574 -0.276 5.071 1.00 5.31 H new ATOM 0 HA LEU A 11 6.197 -2.776 3.531 1.00 24.22 H new ATOM 0 HB2 LEU A 11 8.002 -1.102 4.512 1.00 53.35 H new ATOM 0 HB3 LEU A 11 7.530 -1.788 6.054 1.00 53.35 H new ATOM 0 HG LEU A 11 9.599 -2.781 5.094 1.00 21.23 H new ATOM 0 HD11 LEU A 11 9.091 -5.153 5.495 1.00 73.24 H new ATOM 0 HD12 LEU A 11 8.387 -4.078 6.727 1.00 73.24 H new ATOM 0 HD13 LEU A 11 7.352 -4.775 5.458 1.00 73.24 H new ATOM 0 HD21 LEU A 11 9.444 -4.375 3.176 1.00 33.14 H new ATOM 0 HD22 LEU A 11 7.746 -3.899 2.940 1.00 33.14 H new ATOM 0 HD23 LEU A 11 9.046 -2.707 2.702 1.00 33.14 H new ATOM 182 N CYS A 12 4.860 -4.203 5.126 1.00 54.42 N ATOM 183 CA CYS A 12 3.983 -5.038 5.968 1.00 35.24 C ATOM 184 C CYS A 12 4.666 -5.434 7.295 1.00 22.32 C ATOM 185 O CYS A 12 5.874 -5.263 7.462 1.00 61.45 O ATOM 186 CB CYS A 12 3.562 -6.309 5.193 1.00 72.44 C ATOM 187 SG CYS A 12 2.654 -7.526 6.190 1.00 43.23 S ATOM 0 H CYS A 12 5.182 -4.673 4.280 1.00 54.42 H new ATOM 0 HA CYS A 12 3.100 -4.447 6.213 1.00 35.24 H new ATOM 0 HB2 CYS A 12 2.942 -6.015 4.346 1.00 72.44 H new ATOM 0 HB3 CYS A 12 4.454 -6.784 4.785 1.00 72.44 H new ATOM 0 HG CYS A 12 1.539 -7.829 5.595 1.00 43.23 H new ATOM 192 N ASN A 13 3.865 -5.952 8.237 1.00 0.40 N ATOM 193 CA ASN A 13 4.342 -6.476 9.538 1.00 74.40 C ATOM 194 C ASN A 13 4.241 -8.021 9.578 1.00 12.33 C ATOM 195 O ASN A 13 5.021 -8.685 10.273 1.00 33.34 O ATOM 196 CB ASN A 13 3.558 -5.801 10.710 1.00 5.02 C ATOM 197 CG ASN A 13 2.020 -5.871 10.607 1.00 51.44 C ATOM 198 OD1 ASN A 13 1.450 -6.831 10.098 1.00 44.42 O ATOM 199 ND2 ASN A 13 1.334 -4.840 11.093 1.00 44.45 N ATOM 0 H ASN A 13 2.854 -6.023 8.122 1.00 0.40 H new ATOM 0 HA ASN A 13 5.396 -6.225 9.660 1.00 74.40 H new ATOM 0 HB2 ASN A 13 3.864 -6.269 11.646 1.00 5.02 H new ATOM 0 HB3 ASN A 13 3.854 -4.753 10.766 1.00 5.02 H new ATOM 0 HD21 ASN A 13 0.315 -4.838 11.046 1.00 44.45 H new ATOM 0 HD22 ASN A 13 1.827 -4.052 11.512 1.00 44.45 H new ATOM 206 N LYS A 14 3.267 -8.579 8.825 1.00 12.41 N ATOM 207 CA LYS A 14 3.063 -10.037 8.703 1.00 70.21 C ATOM 208 C LYS A 14 3.985 -10.640 7.621 1.00 24.34 C ATOM 209 O LYS A 14 4.948 -11.338 7.972 1.00 61.20 O ATOM 210 CB LYS A 14 1.576 -10.377 8.415 1.00 60.23 C ATOM 211 CG LYS A 14 0.603 -10.084 9.579 1.00 13.21 C ATOM 212 CD LYS A 14 -0.821 -10.661 9.341 1.00 43.31 C ATOM 213 CE LYS A 14 -1.480 -10.111 8.067 1.00 24.44 C ATOM 214 NZ LYS A 14 -2.783 -10.752 7.776 1.00 42.51 N ATOM 0 H LYS A 14 2.600 -8.029 8.284 1.00 12.41 H new ATOM 0 HA LYS A 14 3.328 -10.486 9.660 1.00 70.21 H new ATOM 0 HB2 LYS A 14 1.253 -9.813 7.540 1.00 60.23 H new ATOM 0 HB3 LYS A 14 1.504 -11.434 8.158 1.00 60.23 H new ATOM 0 HG2 LYS A 14 1.010 -10.503 10.499 1.00 13.21 H new ATOM 0 HG3 LYS A 14 0.533 -9.006 9.724 1.00 13.21 H new ATOM 0 HD2 LYS A 14 -0.762 -11.747 9.274 1.00 43.31 H new ATOM 0 HD3 LYS A 14 -1.451 -10.429 10.200 1.00 43.31 H new ATOM 0 HE2 LYS A 14 -1.624 -9.036 8.172 1.00 24.44 H new ATOM 0 HE3 LYS A 14 -0.809 -10.261 7.221 1.00 24.44 H new ATOM 0 HZ1 LYS A 14 -3.184 -10.345 6.907 1.00 42.51 H new ATOM 0 HZ2 LYS A 14 -2.646 -11.775 7.648 1.00 42.51 H new ATOM 0 HZ3 LYS A 14 -3.436 -10.587 8.569 1.00 42.51 H new ATOM 228 N CYS A 15 3.712 -10.366 6.309 1.00 32.14 N ATOM 229 CA CYS A 15 4.513 -10.940 5.212 1.00 60.14 C ATOM 230 C CYS A 15 5.819 -10.150 5.023 1.00 64.22 C ATOM 231 O CYS A 15 6.849 -10.714 4.645 1.00 12.12 O ATOM 232 CB CYS A 15 3.698 -10.940 3.920 1.00 31.12 C ATOM 233 SG CYS A 15 3.169 -9.291 3.408 1.00 33.52 S ATOM 0 H CYS A 15 2.952 -9.759 6.001 1.00 32.14 H new ATOM 0 HA CYS A 15 4.772 -11.967 5.468 1.00 60.14 H new ATOM 0 HB2 CYS A 15 4.293 -11.387 3.123 1.00 31.12 H new ATOM 0 HB3 CYS A 15 2.819 -11.571 4.053 1.00 31.12 H new ATOM 0 HG CYS A 15 2.751 -8.628 4.445 1.00 33.52 H new ATOM 238 N GLY A 16 5.753 -8.843 5.307 1.00 0.11 N ATOM 239 CA GLY A 16 6.895 -7.945 5.180 1.00 21.05 C ATOM 240 C GLY A 16 7.089 -7.419 3.765 1.00 75.11 C ATOM 241 O GLY A 16 8.188 -6.969 3.428 1.00 55.33 O ATOM 0 H GLY A 16 4.902 -8.383 5.631 1.00 0.11 H new ATOM 0 HA2 GLY A 16 6.764 -7.103 5.859 1.00 21.05 H new ATOM 0 HA3 GLY A 16 7.798 -8.469 5.493 1.00 21.05 H new ATOM 245 N VAL A 17 6.030 -7.460 2.929 1.00 35.43 N ATOM 246 CA VAL A 17 6.111 -7.002 1.524 1.00 22.23 C ATOM 247 C VAL A 17 5.868 -5.485 1.411 1.00 44.44 C ATOM 248 O VAL A 17 5.140 -4.885 2.209 1.00 2.20 O ATOM 249 CB VAL A 17 5.124 -7.784 0.571 1.00 35.33 C ATOM 250 CG1 VAL A 17 5.359 -9.308 0.666 1.00 71.30 C ATOM 251 CG2 VAL A 17 3.641 -7.421 0.829 1.00 52.44 C ATOM 0 H VAL A 17 5.110 -7.805 3.201 1.00 35.43 H new ATOM 0 HA VAL A 17 7.126 -7.220 1.194 1.00 22.23 H new ATOM 0 HB VAL A 17 5.346 -7.469 -0.449 1.00 35.33 H new ATOM 0 HG11 VAL A 17 4.667 -9.825 0.001 1.00 71.30 H new ATOM 0 HG12 VAL A 17 6.384 -9.537 0.373 1.00 71.30 H new ATOM 0 HG13 VAL A 17 5.192 -9.639 1.691 1.00 71.30 H new ATOM 0 HG21 VAL A 17 3.004 -7.986 0.148 1.00 52.44 H new ATOM 0 HG22 VAL A 17 3.380 -7.667 1.858 1.00 52.44 H new ATOM 0 HG23 VAL A 17 3.493 -6.354 0.663 1.00 52.44 H new ATOM 261 N GLN A 18 6.522 -4.879 0.418 1.00 44.24 N ATOM 262 CA GLN A 18 6.334 -3.473 0.051 1.00 64.35 C ATOM 263 C GLN A 18 5.249 -3.406 -1.039 1.00 51.14 C ATOM 264 O GLN A 18 5.355 -4.079 -2.068 1.00 74.15 O ATOM 265 CB GLN A 18 7.700 -2.876 -0.403 1.00 74.24 C ATOM 266 CG GLN A 18 7.692 -1.370 -0.809 1.00 35.10 C ATOM 267 CD GLN A 18 7.332 -1.114 -2.281 1.00 33.55 C ATOM 268 OE1 GLN A 18 7.593 -1.948 -3.146 1.00 52.12 O ATOM 269 NE2 GLN A 18 6.755 0.038 -2.572 1.00 34.30 N ATOM 0 H GLN A 18 7.209 -5.359 -0.164 1.00 44.24 H new ATOM 0 HA GLN A 18 5.996 -2.872 0.895 1.00 64.35 H new ATOM 0 HB2 GLN A 18 8.418 -3.009 0.406 1.00 74.24 H new ATOM 0 HB3 GLN A 18 8.063 -3.457 -1.250 1.00 74.24 H new ATOM 0 HG2 GLN A 18 6.982 -0.839 -0.176 1.00 35.10 H new ATOM 0 HG3 GLN A 18 8.676 -0.946 -0.609 1.00 35.10 H new ATOM 0 HE21 GLN A 18 6.552 0.708 -1.831 1.00 34.30 H new ATOM 0 HE22 GLN A 18 6.512 0.257 -3.538 1.00 34.30 H new ATOM 278 N ASN A 19 4.213 -2.594 -0.803 1.00 71.34 N ATOM 279 CA ASN A 19 2.993 -2.574 -1.637 1.00 12.22 C ATOM 280 C ASN A 19 3.102 -1.558 -2.805 1.00 70.24 C ATOM 281 O ASN A 19 4.149 -0.965 -3.045 1.00 33.52 O ATOM 282 CB ASN A 19 1.771 -2.222 -0.736 1.00 22.34 C ATOM 283 CG ASN A 19 1.746 -0.753 -0.305 1.00 73.24 C ATOM 284 OD1 ASN A 19 2.781 -0.136 -0.088 1.00 73.52 O ATOM 285 ND2 ASN A 19 0.569 -0.172 -0.218 1.00 44.01 N ATOM 0 H ASN A 19 4.191 -1.929 -0.029 1.00 71.34 H new ATOM 0 HA ASN A 19 2.866 -3.561 -2.081 1.00 12.22 H new ATOM 0 HB2 ASN A 19 0.852 -2.452 -1.275 1.00 22.34 H new ATOM 0 HB3 ASN A 19 1.787 -2.855 0.151 1.00 22.34 H new ATOM 0 HD21 ASN A 19 0.504 0.814 0.035 1.00 44.01 H new ATOM 0 HD22 ASN A 19 -0.279 -0.707 -0.404 1.00 44.01 H new ATOM 292 N PHE A 20 1.966 -1.358 -3.498 1.00 43.33 N ATOM 293 CA PHE A 20 1.813 -0.375 -4.582 1.00 64.32 C ATOM 294 C PHE A 20 1.154 0.934 -4.033 1.00 51.23 C ATOM 295 O PHE A 20 0.227 1.472 -4.645 1.00 54.14 O ATOM 296 CB PHE A 20 1.004 -1.012 -5.754 1.00 2.55 C ATOM 297 CG PHE A 20 0.980 -0.152 -7.026 1.00 12.44 C ATOM 298 CD1 PHE A 20 2.174 0.212 -7.654 1.00 34.23 C ATOM 299 CD2 PHE A 20 -0.221 0.294 -7.587 1.00 61.23 C ATOM 300 CE1 PHE A 20 2.167 0.994 -8.797 1.00 0.34 C ATOM 301 CE2 PHE A 20 -0.223 1.077 -8.726 1.00 34.11 C ATOM 302 CZ PHE A 20 0.969 1.420 -9.335 1.00 15.32 C ATOM 0 H PHE A 20 1.113 -1.886 -3.315 1.00 43.33 H new ATOM 0 HA PHE A 20 2.790 -0.094 -4.975 1.00 64.32 H new ATOM 0 HB2 PHE A 20 1.432 -1.986 -5.992 1.00 2.55 H new ATOM 0 HB3 PHE A 20 -0.020 -1.186 -5.424 1.00 2.55 H new ATOM 0 HD1 PHE A 20 3.115 -0.121 -7.242 1.00 34.23 H new ATOM 0 HD2 PHE A 20 -1.159 0.023 -7.124 1.00 61.23 H new ATOM 0 HE1 PHE A 20 3.099 1.271 -9.268 1.00 0.34 H new ATOM 0 HE2 PHE A 20 -1.159 1.422 -9.141 1.00 34.11 H new ATOM 0 HZ PHE A 20 0.964 2.021 -10.232 1.00 15.32 H new ATOM 312 N LYS A 21 1.637 1.393 -2.841 1.00 70.14 N ATOM 313 CA LYS A 21 1.173 2.587 -2.060 1.00 32.52 C ATOM 314 C LYS A 21 -0.355 2.670 -1.810 1.00 20.05 C ATOM 315 O LYS A 21 -0.798 2.499 -0.663 1.00 34.24 O ATOM 316 CB LYS A 21 1.765 3.924 -2.602 1.00 2.12 C ATOM 317 CG LYS A 21 1.470 4.289 -4.067 1.00 55.43 C ATOM 318 CD LYS A 21 2.014 5.671 -4.457 1.00 11.41 C ATOM 319 CE LYS A 21 1.805 5.980 -5.943 1.00 61.41 C ATOM 320 NZ LYS A 21 0.366 6.053 -6.311 1.00 25.15 N ATOM 0 H LYS A 21 2.405 0.914 -2.370 1.00 70.14 H new ATOM 0 HA LYS A 21 1.590 2.425 -1.066 1.00 32.52 H new ATOM 0 HB2 LYS A 21 1.397 4.734 -1.973 1.00 2.12 H new ATOM 0 HB3 LYS A 21 2.847 3.889 -2.476 1.00 2.12 H new ATOM 0 HG2 LYS A 21 1.908 3.534 -4.720 1.00 55.43 H new ATOM 0 HG3 LYS A 21 0.393 4.268 -4.232 1.00 55.43 H new ATOM 0 HD2 LYS A 21 1.521 6.436 -3.856 1.00 11.41 H new ATOM 0 HD3 LYS A 21 3.078 5.719 -4.224 1.00 11.41 H new ATOM 0 HE2 LYS A 21 2.288 6.927 -6.186 1.00 61.41 H new ATOM 0 HE3 LYS A 21 2.292 5.211 -6.543 1.00 61.41 H new ATOM 0 HZ1 LYS A 21 0.277 6.331 -7.309 1.00 25.15 H new ATOM 0 HZ2 LYS A 21 -0.076 5.122 -6.169 1.00 25.15 H new ATOM 0 HZ3 LYS A 21 -0.110 6.757 -5.712 1.00 25.15 H new ATOM 334 N ARG A 22 -1.146 2.906 -2.878 1.00 53.10 N ATOM 335 CA ARG A 22 -2.619 3.032 -2.834 1.00 40.24 C ATOM 336 C ARG A 22 -3.293 1.758 -2.279 1.00 45.15 C ATOM 337 O ARG A 22 -4.438 1.816 -1.815 1.00 33.01 O ATOM 338 CB ARG A 22 -3.156 3.356 -4.254 1.00 62.22 C ATOM 339 CG ARG A 22 -4.670 3.676 -4.322 1.00 31.30 C ATOM 340 CD ARG A 22 -5.062 4.928 -3.506 1.00 72.43 C ATOM 341 NE ARG A 22 -6.526 5.085 -3.410 1.00 2.14 N ATOM 342 CZ ARG A 22 -7.282 5.907 -4.145 1.00 50.34 C ATOM 343 NH1 ARG A 22 -6.738 6.695 -5.076 1.00 64.42 N ATOM 344 NH2 ARG A 22 -8.583 5.950 -3.941 1.00 62.35 N ATOM 0 H ARG A 22 -0.769 3.017 -3.819 1.00 53.10 H new ATOM 0 HA ARG A 22 -2.867 3.847 -2.154 1.00 40.24 H new ATOM 0 HB2 ARG A 22 -2.602 4.207 -4.651 1.00 62.22 H new ATOM 0 HB3 ARG A 22 -2.949 2.508 -4.907 1.00 62.22 H new ATOM 0 HG2 ARG A 22 -4.958 3.823 -5.363 1.00 31.30 H new ATOM 0 HG3 ARG A 22 -5.233 2.819 -3.954 1.00 31.30 H new ATOM 0 HD2 ARG A 22 -4.638 4.856 -2.504 1.00 72.43 H new ATOM 0 HD3 ARG A 22 -4.631 5.815 -3.972 1.00 72.43 H new ATOM 0 HE ARG A 22 -7.007 4.512 -2.717 1.00 2.14 H new ATOM 0 HH11 ARG A 22 -5.731 6.676 -5.235 1.00 64.42 H new ATOM 0 HH12 ARG A 22 -7.330 7.316 -5.628 1.00 64.42 H new ATOM 0 HH21 ARG A 22 -9.007 5.359 -3.226 1.00 62.35 H new ATOM 0 HH22 ARG A 22 -9.166 6.575 -4.498 1.00 62.35 H new ATOM 358 N ARG A 23 -2.568 0.617 -2.325 1.00 61.54 N ATOM 359 CA ARG A 23 -3.000 -0.628 -1.677 1.00 20.10 C ATOM 360 C ARG A 23 -3.143 -0.371 -0.164 1.00 71.41 C ATOM 361 O ARG A 23 -2.140 -0.257 0.534 1.00 31.40 O ATOM 362 CB ARG A 23 -1.974 -1.769 -1.913 1.00 74.22 C ATOM 363 CG ARG A 23 -1.705 -2.161 -3.379 1.00 32.15 C ATOM 364 CD ARG A 23 -2.929 -2.753 -4.108 1.00 72.41 C ATOM 365 NE ARG A 23 -2.540 -3.386 -5.385 1.00 12.51 N ATOM 366 CZ ARG A 23 -2.709 -2.866 -6.615 1.00 30.22 C ATOM 367 NH1 ARG A 23 -3.285 -1.683 -6.784 1.00 55.55 N ATOM 368 NH2 ARG A 23 -2.310 -3.553 -7.670 1.00 4.12 N ATOM 0 H ARG A 23 -1.674 0.540 -2.810 1.00 61.54 H new ATOM 0 HA ARG A 23 -3.953 -0.937 -2.106 1.00 20.10 H new ATOM 0 HB2 ARG A 23 -1.027 -1.475 -1.459 1.00 74.22 H new ATOM 0 HB3 ARG A 23 -2.321 -2.655 -1.381 1.00 74.22 H new ATOM 0 HG2 ARG A 23 -1.363 -1.280 -3.922 1.00 32.15 H new ATOM 0 HG3 ARG A 23 -0.893 -2.888 -3.406 1.00 32.15 H new ATOM 0 HD2 ARG A 23 -3.415 -3.489 -3.468 1.00 72.41 H new ATOM 0 HD3 ARG A 23 -3.658 -1.965 -4.298 1.00 72.41 H new ATOM 0 HE ARG A 23 -2.101 -4.305 -5.329 1.00 12.51 H new ATOM 0 HH11 ARG A 23 -3.608 -1.153 -5.975 1.00 55.55 H new ATOM 0 HH12 ARG A 23 -3.405 -1.304 -7.723 1.00 55.55 H new ATOM 0 HH21 ARG A 23 -1.878 -4.469 -7.549 1.00 4.12 H new ATOM 0 HH22 ARG A 23 -2.434 -3.168 -8.606 1.00 4.12 H new ATOM 382 N GLU A 24 -4.383 -0.217 0.315 1.00 2.40 N ATOM 383 CA GLU A 24 -4.674 0.006 1.749 1.00 34.23 C ATOM 384 C GLU A 24 -4.486 -1.297 2.553 1.00 10.54 C ATOM 385 O GLU A 24 -4.516 -1.286 3.774 1.00 41.40 O ATOM 386 CB GLU A 24 -6.110 0.551 1.932 1.00 60.00 C ATOM 387 CG GLU A 24 -6.434 1.795 1.080 1.00 73.15 C ATOM 388 CD GLU A 24 -7.922 2.177 1.120 1.00 3.42 C ATOM 389 OE1 GLU A 24 -8.750 1.424 0.560 1.00 1.12 O ATOM 390 OE2 GLU A 24 -8.279 3.216 1.720 1.00 54.35 O ATOM 0 H GLU A 24 -5.216 -0.242 -0.273 1.00 2.40 H new ATOM 0 HA GLU A 24 -3.971 0.747 2.129 1.00 34.23 H new ATOM 0 HB2 GLU A 24 -6.819 -0.239 1.684 1.00 60.00 H new ATOM 0 HB3 GLU A 24 -6.261 0.797 2.983 1.00 60.00 H new ATOM 0 HG2 GLU A 24 -5.839 2.637 1.434 1.00 73.15 H new ATOM 0 HG3 GLU A 24 -6.140 1.608 0.047 1.00 73.15 H new ATOM 397 N LYS A 25 -4.353 -2.411 1.826 1.00 64.41 N ATOM 398 CA LYS A 25 -3.970 -3.723 2.355 1.00 63.42 C ATOM 399 C LYS A 25 -2.951 -4.346 1.401 1.00 4.04 C ATOM 400 O LYS A 25 -2.921 -3.998 0.214 1.00 1.12 O ATOM 401 CB LYS A 25 -5.201 -4.656 2.512 1.00 14.25 C ATOM 402 CG LYS A 25 -6.224 -4.197 3.578 1.00 12.24 C ATOM 403 CD LYS A 25 -7.454 -5.126 3.664 1.00 63.31 C ATOM 404 CE LYS A 25 -8.204 -5.243 2.323 1.00 34.52 C ATOM 405 NZ LYS A 25 -9.427 -6.073 2.431 1.00 24.53 N ATOM 0 H LYS A 25 -4.515 -2.424 0.819 1.00 64.41 H new ATOM 0 HA LYS A 25 -3.535 -3.596 3.346 1.00 63.42 H new ATOM 0 HB2 LYS A 25 -5.708 -4.732 1.550 1.00 14.25 H new ATOM 0 HB3 LYS A 25 -4.852 -5.656 2.769 1.00 14.25 H new ATOM 0 HG2 LYS A 25 -5.735 -4.158 4.551 1.00 12.24 H new ATOM 0 HG3 LYS A 25 -6.554 -3.184 3.346 1.00 12.24 H new ATOM 0 HD2 LYS A 25 -7.134 -6.117 3.985 1.00 63.31 H new ATOM 0 HD3 LYS A 25 -8.136 -4.749 4.426 1.00 63.31 H new ATOM 0 HE2 LYS A 25 -8.474 -4.247 1.973 1.00 34.52 H new ATOM 0 HE3 LYS A 25 -7.540 -5.675 1.575 1.00 34.52 H new ATOM 0 HZ1 LYS A 25 -9.896 -6.122 1.504 1.00 24.53 H new ATOM 0 HZ2 LYS A 25 -9.169 -7.032 2.740 1.00 24.53 H new ATOM 0 HZ3 LYS A 25 -10.075 -5.648 3.125 1.00 24.53 H new ATOM 419 N CYS A 26 -2.112 -5.261 1.930 1.00 33.42 N ATOM 420 CA CYS A 26 -1.113 -5.998 1.124 1.00 44.10 C ATOM 421 C CYS A 26 -1.785 -6.777 -0.020 1.00 53.11 C ATOM 422 O CYS A 26 -2.907 -7.286 0.131 1.00 43.15 O ATOM 423 CB CYS A 26 -0.270 -6.955 2.007 1.00 4.02 C ATOM 424 SG CYS A 26 1.111 -6.144 2.848 1.00 54.12 S ATOM 0 H CYS A 26 -2.106 -5.509 2.919 1.00 33.42 H new ATOM 0 HA CYS A 26 -0.442 -5.259 0.687 1.00 44.10 H new ATOM 0 HB2 CYS A 26 -0.919 -7.413 2.753 1.00 4.02 H new ATOM 0 HB3 CYS A 26 0.118 -7.761 1.385 1.00 4.02 H new ATOM 0 HG CYS A 26 0.879 -4.868 2.932 1.00 54.12 H new ATOM 429 N PHE A 27 -1.060 -6.888 -1.138 1.00 34.25 N ATOM 430 CA PHE A 27 -1.557 -7.496 -2.387 1.00 3.10 C ATOM 431 C PHE A 27 -1.637 -9.042 -2.307 1.00 21.14 C ATOM 432 O PHE A 27 -2.108 -9.689 -3.247 1.00 55.22 O ATOM 433 CB PHE A 27 -0.663 -7.039 -3.580 1.00 41.14 C ATOM 434 CG PHE A 27 0.825 -7.431 -3.484 1.00 41.54 C ATOM 435 CD1 PHE A 27 1.749 -6.597 -2.847 1.00 41.14 C ATOM 436 CD2 PHE A 27 1.293 -8.619 -4.049 1.00 52.25 C ATOM 437 CE1 PHE A 27 3.082 -6.946 -2.771 1.00 44.31 C ATOM 438 CE2 PHE A 27 2.627 -8.967 -3.967 1.00 74.54 C ATOM 439 CZ PHE A 27 3.521 -8.131 -3.332 1.00 61.22 C ATOM 0 H PHE A 27 -0.098 -6.555 -1.207 1.00 34.25 H new ATOM 0 HA PHE A 27 -2.578 -7.149 -2.545 1.00 3.10 H new ATOM 0 HB2 PHE A 27 -1.072 -7.458 -4.499 1.00 41.14 H new ATOM 0 HB3 PHE A 27 -0.730 -5.955 -3.667 1.00 41.14 H new ATOM 0 HD1 PHE A 27 1.415 -5.668 -2.409 1.00 41.14 H new ATOM 0 HD2 PHE A 27 0.602 -9.275 -4.557 1.00 52.25 H new ATOM 0 HE1 PHE A 27 3.783 -6.293 -2.273 1.00 44.31 H new ATOM 0 HE2 PHE A 27 2.970 -9.895 -4.401 1.00 74.54 H new ATOM 0 HZ PHE A 27 4.565 -8.402 -3.273 1.00 61.22 H new ATOM 449 N LYS A 28 -1.185 -9.621 -1.174 1.00 11.35 N ATOM 450 CA LYS A 28 -1.059 -11.080 -1.008 1.00 74.52 C ATOM 451 C LYS A 28 -1.378 -11.522 0.435 1.00 3.31 C ATOM 452 O LYS A 28 -1.985 -12.575 0.641 1.00 4.22 O ATOM 453 CB LYS A 28 0.372 -11.510 -1.477 1.00 55.11 C ATOM 454 CG LYS A 28 1.578 -10.710 -0.877 1.00 23.24 C ATOM 455 CD LYS A 28 2.061 -11.181 0.515 1.00 51.50 C ATOM 456 CE LYS A 28 2.836 -12.517 0.505 1.00 33.53 C ATOM 457 NZ LYS A 28 2.004 -13.696 0.129 1.00 21.44 N ATOM 0 H LYS A 28 -0.899 -9.089 -0.352 1.00 11.35 H new ATOM 0 HA LYS A 28 -1.796 -11.589 -1.629 1.00 74.52 H new ATOM 0 HB2 LYS A 28 0.508 -12.564 -1.234 1.00 55.11 H new ATOM 0 HB3 LYS A 28 0.414 -11.426 -2.563 1.00 55.11 H new ATOM 0 HG2 LYS A 28 2.415 -10.771 -1.573 1.00 23.24 H new ATOM 0 HG3 LYS A 28 1.297 -9.659 -0.809 1.00 23.24 H new ATOM 0 HD2 LYS A 28 2.699 -10.409 0.945 1.00 51.50 H new ATOM 0 HD3 LYS A 28 1.196 -11.282 1.171 1.00 51.50 H new ATOM 0 HE2 LYS A 28 3.670 -12.436 -0.192 1.00 33.53 H new ATOM 0 HE3 LYS A 28 3.262 -12.686 1.494 1.00 33.53 H new ATOM 0 HZ1 LYS A 28 2.351 -14.540 0.628 1.00 21.44 H new ATOM 0 HZ2 LYS A 28 1.014 -13.520 0.393 1.00 21.44 H new ATOM 0 HZ3 LYS A 28 2.066 -13.851 -0.897 1.00 21.44 H new ATOM 471 N CYS A 29 -0.937 -10.725 1.425 1.00 12.22 N ATOM 472 CA CYS A 29 -1.143 -11.018 2.842 1.00 34.21 C ATOM 473 C CYS A 29 -2.412 -10.336 3.386 1.00 22.20 C ATOM 474 O CYS A 29 -3.047 -10.852 4.315 1.00 32.22 O ATOM 475 CB CYS A 29 0.106 -10.550 3.573 1.00 1.10 C ATOM 476 SG CYS A 29 0.097 -10.819 5.355 1.00 73.31 S ATOM 0 H CYS A 29 -0.427 -9.858 1.257 1.00 12.22 H new ATOM 0 HA CYS A 29 -1.298 -12.086 2.994 1.00 34.21 H new ATOM 0 HB2 CYS A 29 0.970 -11.062 3.149 1.00 1.10 H new ATOM 0 HB3 CYS A 29 0.242 -9.485 3.383 1.00 1.10 H new ATOM 0 HG CYS A 29 -1.092 -11.185 5.733 1.00 73.31 H new ATOM 481 N GLY A 30 -2.760 -9.175 2.795 1.00 50.52 N ATOM 482 CA GLY A 30 -3.988 -8.455 3.124 1.00 14.12 C ATOM 483 C GLY A 30 -3.966 -7.744 4.473 1.00 33.21 C ATOM 484 O GLY A 30 -5.031 -7.491 5.043 1.00 13.23 O ATOM 0 H GLY A 30 -2.194 -8.719 2.080 1.00 50.52 H new ATOM 0 HA2 GLY A 30 -4.182 -7.719 2.344 1.00 14.12 H new ATOM 0 HA3 GLY A 30 -4.820 -9.159 3.113 1.00 14.12 H new ATOM 488 N VAL A 31 -2.755 -7.414 4.988 1.00 71.14 N ATOM 489 CA VAL A 31 -2.625 -6.646 6.243 1.00 55.34 C ATOM 490 C VAL A 31 -3.082 -5.185 6.023 1.00 1.21 C ATOM 491 O VAL A 31 -2.700 -4.574 5.023 1.00 34.22 O ATOM 492 CB VAL A 31 -1.156 -6.659 6.820 1.00 23.45 C ATOM 493 CG1 VAL A 31 -0.146 -6.001 5.866 1.00 24.31 C ATOM 494 CG2 VAL A 31 -1.100 -6.002 8.218 1.00 33.14 C ATOM 0 H VAL A 31 -1.866 -7.666 4.556 1.00 71.14 H new ATOM 0 HA VAL A 31 -3.266 -7.134 6.977 1.00 55.34 H new ATOM 0 HB VAL A 31 -0.867 -7.705 6.919 1.00 23.45 H new ATOM 0 HG11 VAL A 31 0.849 -6.036 6.309 1.00 24.31 H new ATOM 0 HG12 VAL A 31 -0.139 -6.537 4.917 1.00 24.31 H new ATOM 0 HG13 VAL A 31 -0.431 -4.963 5.694 1.00 24.31 H new ATOM 0 HG21 VAL A 31 -0.076 -6.025 8.590 1.00 33.14 H new ATOM 0 HG22 VAL A 31 -1.437 -4.968 8.148 1.00 33.14 H new ATOM 0 HG23 VAL A 31 -1.748 -6.549 8.903 1.00 33.14 H new ATOM 504 N PRO A 32 -3.941 -4.618 6.926 1.00 40.42 N ATOM 505 CA PRO A 32 -4.313 -3.188 6.867 1.00 62.51 C ATOM 506 C PRO A 32 -3.096 -2.252 7.021 1.00 50.50 C ATOM 507 O PRO A 32 -2.231 -2.494 7.862 1.00 4.34 O ATOM 508 CB PRO A 32 -5.311 -3.032 8.049 1.00 33.44 C ATOM 509 CG PRO A 32 -5.831 -4.415 8.280 1.00 62.21 C ATOM 510 CD PRO A 32 -4.656 -5.321 8.032 1.00 34.22 C ATOM 0 HA PRO A 32 -4.740 -2.910 5.903 1.00 62.51 H new ATOM 0 HB2 PRO A 32 -4.817 -2.640 8.938 1.00 33.44 H new ATOM 0 HB3 PRO A 32 -6.116 -2.341 7.801 1.00 33.44 H new ATOM 0 HG2 PRO A 32 -6.210 -4.529 9.296 1.00 62.21 H new ATOM 0 HG3 PRO A 32 -6.655 -4.644 7.605 1.00 62.21 H new ATOM 0 HD2 PRO A 32 -4.030 -5.427 8.918 1.00 34.22 H new ATOM 0 HD3 PRO A 32 -4.970 -6.324 7.741 1.00 34.22 H new ATOM 518 N LYS A 33 -3.068 -1.188 6.197 1.00 74.41 N ATOM 519 CA LYS A 33 -2.067 -0.101 6.267 1.00 61.20 C ATOM 520 C LYS A 33 -2.172 0.621 7.612 1.00 53.54 C ATOM 521 O LYS A 33 -1.167 1.066 8.168 1.00 13.01 O ATOM 522 CB LYS A 33 -2.293 0.928 5.127 1.00 61.40 C ATOM 523 CG LYS A 33 -1.317 2.135 5.154 1.00 43.13 C ATOM 524 CD LYS A 33 -1.686 3.232 4.136 1.00 70.43 C ATOM 525 CE LYS A 33 -2.999 3.947 4.492 1.00 54.45 C ATOM 526 NZ LYS A 33 -3.378 4.963 3.476 1.00 24.41 N ATOM 0 H LYS A 33 -3.751 -1.055 5.451 1.00 74.41 H new ATOM 0 HA LYS A 33 -1.078 -0.545 6.159 1.00 61.20 H new ATOM 0 HB2 LYS A 33 -2.196 0.418 4.169 1.00 61.40 H new ATOM 0 HB3 LYS A 33 -3.315 1.301 5.187 1.00 61.40 H new ATOM 0 HG2 LYS A 33 -1.308 2.565 6.156 1.00 43.13 H new ATOM 0 HG3 LYS A 33 -0.306 1.782 4.949 1.00 43.13 H new ATOM 0 HD2 LYS A 33 -0.879 3.964 4.087 1.00 70.43 H new ATOM 0 HD3 LYS A 33 -1.775 2.788 3.144 1.00 70.43 H new ATOM 0 HE2 LYS A 33 -3.798 3.211 4.583 1.00 54.45 H new ATOM 0 HE3 LYS A 33 -2.896 4.429 5.464 1.00 54.45 H new ATOM 0 HZ1 LYS A 33 -4.269 5.420 3.757 1.00 24.41 H new ATOM 0 HZ2 LYS A 33 -2.628 5.680 3.406 1.00 24.41 H new ATOM 0 HZ3 LYS A 33 -3.502 4.501 2.553 1.00 24.41 H new ATOM 540 N SER A 34 -3.414 0.709 8.115 1.00 24.35 N ATOM 541 CA SER A 34 -3.735 1.322 9.403 1.00 31.52 C ATOM 542 C SER A 34 -2.976 0.627 10.560 1.00 14.22 C ATOM 543 O SER A 34 -2.698 1.250 11.587 1.00 51.33 O ATOM 544 CB SER A 34 -5.263 1.244 9.636 1.00 50.02 C ATOM 545 OG SER A 34 -5.644 1.880 10.845 1.00 10.51 O ATOM 0 H SER A 34 -4.233 0.349 7.626 1.00 24.35 H new ATOM 0 HA SER A 34 -3.420 2.365 9.384 1.00 31.52 H new ATOM 0 HB2 SER A 34 -5.783 1.712 8.800 1.00 50.02 H new ATOM 0 HB3 SER A 34 -5.574 0.200 9.661 1.00 50.02 H new ATOM 0 HG SER A 34 -6.615 1.812 10.958 1.00 10.51 H new ATOM 551 N GLU A 35 -2.640 -0.669 10.365 1.00 51.45 N ATOM 552 CA GLU A 35 -1.920 -1.487 11.366 1.00 73.22 C ATOM 553 C GLU A 35 -0.477 -1.811 10.920 1.00 35.34 C ATOM 554 O GLU A 35 0.337 -2.210 11.751 1.00 3.42 O ATOM 555 CB GLU A 35 -2.707 -2.787 11.644 1.00 44.24 C ATOM 556 CG GLU A 35 -4.151 -2.543 12.109 1.00 60.35 C ATOM 557 CD GLU A 35 -4.861 -3.839 12.485 1.00 74.21 C ATOM 558 OE1 GLU A 35 -5.289 -4.571 11.577 1.00 72.11 O ATOM 559 OE2 GLU A 35 -4.963 -4.155 13.685 1.00 14.54 O ATOM 0 H GLU A 35 -2.861 -1.177 9.508 1.00 51.45 H new ATOM 0 HA GLU A 35 -1.848 -0.904 12.284 1.00 73.22 H new ATOM 0 HB2 GLU A 35 -2.723 -3.393 10.738 1.00 44.24 H new ATOM 0 HB3 GLU A 35 -2.182 -3.365 12.405 1.00 44.24 H new ATOM 0 HG2 GLU A 35 -4.146 -1.871 12.967 1.00 60.35 H new ATOM 0 HG3 GLU A 35 -4.707 -2.043 11.316 1.00 60.35 H new ATOM 566 N ALA A 36 -0.170 -1.645 9.613 1.00 40.40 N ATOM 567 CA ALA A 36 1.199 -1.839 9.074 1.00 65.32 C ATOM 568 C ALA A 36 2.053 -0.627 9.429 1.00 53.40 C ATOM 569 O ALA A 36 3.131 -0.753 10.027 1.00 50.22 O ATOM 570 CB ALA A 36 1.159 -2.063 7.556 1.00 54.13 C ATOM 0 H ALA A 36 -0.855 -1.376 8.907 1.00 40.40 H new ATOM 0 HA ALA A 36 1.642 -2.728 9.522 1.00 65.32 H new ATOM 0 HB1 ALA A 36 2.173 -2.203 7.182 1.00 54.13 H new ATOM 0 HB2 ALA A 36 0.565 -2.950 7.335 1.00 54.13 H new ATOM 0 HB3 ALA A 36 0.710 -1.196 7.072 1.00 54.13 H new