USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 170 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 Single : A 8 ASN : amide:sc= -0.0787 K(o=-0.079,f=-0.75) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.279 K(o=-0.28,f=-1.5) USER MOD Single : A 18 CYS SG : rot -170:sc= -1.92 USER MOD Single : A 21 THR OG1 : rot 24:sc= -0.178 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -67:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.370 -5.526 -3.588 1.00 0.00 N ATOM 81 CA PHE A 6 4.762 -6.912 -3.191 1.00 0.00 C ATOM 82 C PHE A 6 3.780 -7.921 -3.796 1.00 0.00 C ATOM 83 O PHE A 6 4.068 -8.555 -4.794 1.00 0.00 O ATOM 84 CB PHE A 6 4.752 -7.027 -1.664 1.00 0.00 C ATOM 85 CG PHE A 6 5.901 -6.231 -1.092 1.00 0.00 C ATOM 86 CD1 PHE A 6 5.740 -4.867 -0.820 1.00 0.00 C ATOM 87 CD2 PHE A 6 7.127 -6.857 -0.834 1.00 0.00 C ATOM 88 CE1 PHE A 6 6.805 -4.130 -0.289 1.00 0.00 C ATOM 89 CE2 PHE A 6 8.191 -6.119 -0.303 1.00 0.00 C ATOM 90 CZ PHE A 6 8.031 -4.755 -0.031 1.00 0.00 C ATOM 0 HA PHE A 6 5.764 -7.126 -3.562 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.806 -6.658 -1.267 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.836 -8.072 -1.367 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.795 -4.384 -1.020 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.251 -7.909 -1.045 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.681 -3.078 -0.078 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.136 -6.602 -0.103 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.853 -4.185 0.378 1.00 0.00 H new ATOM 100 N GLY A 7 2.627 -8.073 -3.199 1.00 0.00 N ATOM 101 CA GLY A 7 1.621 -9.039 -3.730 1.00 0.00 C ATOM 102 C GLY A 7 1.919 -10.443 -3.196 1.00 0.00 C ATOM 103 O GLY A 7 1.605 -11.433 -3.829 1.00 0.00 O ATOM 0 H GLY A 7 2.338 -7.567 -2.362 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.618 -8.733 -3.434 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.645 -9.042 -4.820 1.00 0.00 H new ATOM 107 N ASN A 8 2.518 -10.534 -2.034 1.00 0.00 N ATOM 108 CA ASN A 8 2.833 -11.874 -1.454 1.00 0.00 C ATOM 109 C ASN A 8 1.728 -12.301 -0.475 1.00 0.00 C ATOM 110 O ASN A 8 1.901 -13.230 0.291 1.00 0.00 O ATOM 111 CB ASN A 8 4.167 -11.804 -0.709 1.00 0.00 C ATOM 112 CG ASN A 8 5.308 -11.661 -1.718 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.971 -10.644 -1.764 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.567 -12.645 -2.535 1.00 0.00 N ATOM 0 H ASN A 8 2.802 -9.738 -1.463 1.00 0.00 H new ATOM 0 HA ASN A 8 2.896 -12.604 -2.261 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.168 -10.958 -0.021 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.308 -12.703 -0.109 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.326 -12.560 -3.212 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.011 -13.499 -2.497 1.00 0.00 H new ATOM 121 N GLY A 9 0.595 -11.636 -0.495 1.00 0.00 N ATOM 122 CA GLY A 9 -0.516 -12.008 0.429 1.00 0.00 C ATOM 123 C GLY A 9 -0.150 -11.676 1.885 1.00 0.00 C ATOM 124 O GLY A 9 -0.857 -12.057 2.797 1.00 0.00 O ATOM 0 H GLY A 9 0.396 -10.851 -1.114 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.424 -11.474 0.147 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.730 -13.073 0.337 1.00 0.00 H new ATOM 128 N ARG A 10 0.935 -10.968 2.113 1.00 0.00 N ATOM 129 CA ARG A 10 1.328 -10.615 3.510 1.00 0.00 C ATOM 130 C ARG A 10 1.592 -9.112 3.585 1.00 0.00 C ATOM 131 O ARG A 10 2.269 -8.551 2.744 1.00 0.00 O ATOM 132 CB ARG A 10 2.599 -11.374 3.894 1.00 0.00 C ATOM 133 CG ARG A 10 3.671 -11.116 2.837 1.00 0.00 C ATOM 134 CD ARG A 10 4.901 -11.977 3.128 1.00 0.00 C ATOM 135 NE ARG A 10 5.846 -11.899 1.973 1.00 0.00 N ATOM 136 CZ ARG A 10 6.570 -10.820 1.748 1.00 0.00 C ATOM 137 NH1 ARG A 10 6.493 -9.765 2.528 1.00 0.00 N ATOM 138 NH2 ARG A 10 7.381 -10.798 0.726 1.00 0.00 N ATOM 0 H ARG A 10 1.563 -10.621 1.388 1.00 0.00 H new ATOM 0 HA ARG A 10 0.527 -10.887 4.197 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.950 -11.049 4.873 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.392 -12.442 3.968 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.281 -11.346 1.846 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.946 -10.061 2.834 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.392 -11.633 4.038 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.602 -13.011 3.299 1.00 0.00 H new ATOM 0 HE ARG A 10 5.933 -12.698 1.345 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.862 -9.768 3.330 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.064 -8.943 2.332 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.450 -11.609 0.112 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.946 -9.969 0.541 1.00 0.00 H new ATOM 152 N CYS A 11 1.055 -8.457 4.578 1.00 0.00 N ATOM 153 CA CYS A 11 1.264 -6.980 4.703 1.00 0.00 C ATOM 154 C CYS A 11 1.216 -6.537 6.162 1.00 0.00 C ATOM 155 O CYS A 11 0.767 -7.254 7.035 1.00 0.00 O ATOM 156 CB CYS A 11 0.164 -6.232 3.945 1.00 0.00 C ATOM 157 SG CYS A 11 -1.468 -6.866 4.433 1.00 0.00 S ATOM 0 H CYS A 11 0.481 -8.877 5.309 1.00 0.00 H new ATOM 0 HA CYS A 11 2.245 -6.751 4.286 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.227 -5.165 4.156 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.304 -6.353 2.871 1.00 0.00 H new ATOM 162 N SER A 12 1.646 -5.328 6.409 1.00 0.00 N ATOM 163 CA SER A 12 1.605 -4.769 7.790 1.00 0.00 C ATOM 164 C SER A 12 0.481 -3.730 7.863 1.00 0.00 C ATOM 165 O SER A 12 -0.112 -3.505 8.900 1.00 0.00 O ATOM 166 CB SER A 12 2.943 -4.108 8.121 1.00 0.00 C ATOM 167 OG SER A 12 2.950 -3.721 9.489 1.00 0.00 O ATOM 0 H SER A 12 2.028 -4.698 5.704 1.00 0.00 H new ATOM 0 HA SER A 12 1.421 -5.567 8.509 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.762 -4.799 7.922 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.099 -3.237 7.484 1.00 0.00 H new ATOM 0 HG SER A 12 3.807 -3.298 9.705 1.00 0.00 H new ATOM 173 N SER A 13 0.183 -3.110 6.752 1.00 0.00 N ATOM 174 CA SER A 13 -0.902 -2.092 6.702 1.00 0.00 C ATOM 175 C SER A 13 -1.569 -2.169 5.325 1.00 0.00 C ATOM 176 O SER A 13 -1.214 -2.999 4.508 1.00 0.00 O ATOM 177 CB SER A 13 -0.310 -0.698 6.909 1.00 0.00 C ATOM 178 OG SER A 13 0.618 -0.422 5.869 1.00 0.00 O ATOM 0 H SER A 13 0.656 -3.271 5.862 1.00 0.00 H new ATOM 0 HA SER A 13 -1.634 -2.283 7.487 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.103 0.050 6.912 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.185 -0.641 7.878 1.00 0.00 H new ATOM 0 HG SER A 13 0.998 0.472 5.998 1.00 0.00 H new ATOM 184 N ASN A 14 -2.527 -1.320 5.059 1.00 0.00 N ATOM 185 CA ASN A 14 -3.213 -1.354 3.731 1.00 0.00 C ATOM 186 C ASN A 14 -2.235 -0.930 2.630 1.00 0.00 C ATOM 187 O ASN A 14 -2.273 -1.441 1.525 1.00 0.00 O ATOM 188 CB ASN A 14 -4.408 -0.400 3.749 1.00 0.00 C ATOM 189 CG ASN A 14 -5.655 -1.157 4.213 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.606 -1.903 5.172 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.778 -0.998 3.568 1.00 0.00 N ATOM 0 H ASN A 14 -2.865 -0.605 5.703 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.560 -2.368 3.532 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.208 0.438 4.417 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.570 0.016 2.755 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.614 -1.499 3.868 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.820 -0.372 2.763 1.00 0.00 H new ATOM 198 N ARG A 15 -1.359 -0.002 2.924 1.00 0.00 N ATOM 199 CA ARG A 15 -0.377 0.463 1.896 1.00 0.00 C ATOM 200 C ARG A 15 0.629 -0.647 1.561 1.00 0.00 C ATOM 201 O ARG A 15 1.378 -0.534 0.608 1.00 0.00 O ATOM 202 CB ARG A 15 0.373 1.687 2.424 1.00 0.00 C ATOM 203 CG ARG A 15 1.056 2.411 1.261 1.00 0.00 C ATOM 204 CD ARG A 15 2.390 2.995 1.732 1.00 0.00 C ATOM 205 NE ARG A 15 2.849 4.036 0.760 1.00 0.00 N ATOM 206 CZ ARG A 15 3.783 4.910 1.078 1.00 0.00 C ATOM 207 NH1 ARG A 15 4.351 4.910 2.263 1.00 0.00 N ATOM 208 NH2 ARG A 15 4.152 5.796 0.195 1.00 0.00 N ATOM 0 H ARG A 15 -1.281 0.454 3.833 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.922 0.723 0.989 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.319 2.361 2.929 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.115 1.381 3.162 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.222 1.719 0.436 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.412 3.206 0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.278 3.433 2.724 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.136 2.205 1.815 1.00 0.00 H new ATOM 0 HE ARG A 15 2.430 4.070 -0.169 1.00 0.00 H new ATOM 0 HH11 ARG A 15 4.071 4.222 2.963 1.00 0.00 H new ATOM 0 HH12 ARG A 15 5.071 5.598 2.483 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.719 5.807 -0.728 1.00 0.00 H new ATOM 0 HH22 ARG A 15 4.874 6.478 0.428 1.00 0.00 H new ATOM 222 N ASP A 16 0.654 -1.714 2.322 1.00 0.00 N ATOM 223 CA ASP A 16 1.610 -2.821 2.029 1.00 0.00 C ATOM 224 C ASP A 16 0.964 -3.843 1.083 1.00 0.00 C ATOM 225 O ASP A 16 1.438 -4.958 0.961 1.00 0.00 O ATOM 226 CB ASP A 16 1.987 -3.514 3.336 1.00 0.00 C ATOM 227 CG ASP A 16 3.216 -2.833 3.940 1.00 0.00 C ATOM 228 OD1 ASP A 16 4.205 -2.707 3.237 1.00 0.00 O ATOM 229 OD2 ASP A 16 3.147 -2.449 5.096 1.00 0.00 O ATOM 0 H ASP A 16 0.053 -1.864 3.132 1.00 0.00 H new ATOM 0 HA ASP A 16 2.500 -2.409 1.553 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.153 -3.470 4.037 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.195 -4.568 3.154 1.00 0.00 H new ATOM 234 N CYS A 17 -0.114 -3.485 0.416 1.00 0.00 N ATOM 235 CA CYS A 17 -0.776 -4.457 -0.508 1.00 0.00 C ATOM 236 C CYS A 17 -0.697 -3.955 -1.953 1.00 0.00 C ATOM 237 O CYS A 17 -0.010 -2.993 -2.246 1.00 0.00 O ATOM 238 CB CYS A 17 -2.236 -4.628 -0.096 1.00 0.00 C ATOM 239 SG CYS A 17 -2.303 -5.478 1.496 1.00 0.00 S ATOM 0 H CYS A 17 -0.558 -2.568 0.474 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.263 -5.417 -0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.723 -3.656 -0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.776 -5.200 -0.851 1.00 0.00 H new ATOM 244 N CYS A 18 -1.382 -4.611 -2.862 1.00 0.00 N ATOM 245 CA CYS A 18 -1.333 -4.186 -4.296 1.00 0.00 C ATOM 246 C CYS A 18 -2.704 -3.657 -4.732 1.00 0.00 C ATOM 247 O CYS A 18 -3.653 -3.658 -3.970 1.00 0.00 O ATOM 248 CB CYS A 18 -0.948 -5.384 -5.173 1.00 0.00 C ATOM 249 SG CYS A 18 0.570 -6.149 -4.540 1.00 0.00 S ATOM 0 H CYS A 18 -1.972 -5.421 -2.671 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.591 -3.396 -4.408 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.757 -6.114 -5.182 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.800 -5.059 -6.203 1.00 0.00 H new ATOM 0 HG CYS A 18 1.005 -7.024 -5.397 1.00 0.00 H new ATOM 254 N GLU A 19 -2.807 -3.204 -5.957 1.00 0.00 N ATOM 255 CA GLU A 19 -4.106 -2.667 -6.463 1.00 0.00 C ATOM 256 C GLU A 19 -5.166 -3.771 -6.445 1.00 0.00 C ATOM 257 O GLU A 19 -6.269 -3.573 -5.972 1.00 0.00 O ATOM 258 CB GLU A 19 -3.924 -2.158 -7.895 1.00 0.00 C ATOM 259 CG GLU A 19 -5.201 -1.454 -8.357 1.00 0.00 C ATOM 260 CD GLU A 19 -4.837 -0.246 -9.223 1.00 0.00 C ATOM 261 OE1 GLU A 19 -3.936 0.483 -8.840 1.00 0.00 O ATOM 262 OE2 GLU A 19 -5.465 -0.070 -10.254 1.00 0.00 O ATOM 0 H GLU A 19 -2.042 -3.183 -6.631 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.430 -1.847 -5.822 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.080 -1.470 -7.942 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.694 -2.990 -8.561 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.825 -2.145 -8.923 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.784 -1.133 -7.494 1.00 0.00 H new ATOM 269 N LEU A 20 -4.839 -4.935 -6.954 1.00 0.00 N ATOM 270 CA LEU A 20 -5.825 -6.064 -6.965 1.00 0.00 C ATOM 271 C LEU A 20 -6.327 -6.329 -5.538 1.00 0.00 C ATOM 272 O LEU A 20 -7.420 -6.824 -5.335 1.00 0.00 O ATOM 273 CB LEU A 20 -5.147 -7.323 -7.508 1.00 0.00 C ATOM 274 CG LEU A 20 -4.662 -7.061 -8.933 1.00 0.00 C ATOM 275 CD1 LEU A 20 -3.441 -7.934 -9.224 1.00 0.00 C ATOM 276 CD2 LEU A 20 -5.778 -7.403 -9.922 1.00 0.00 C ATOM 0 H LEU A 20 -3.930 -5.153 -7.363 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.670 -5.799 -7.600 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.307 -7.601 -6.871 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.846 -8.160 -7.497 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.392 -6.010 -9.037 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.094 -7.748 -10.240 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.645 -7.693 -8.519 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.712 -8.985 -9.120 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.433 -7.216 -10.939 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.047 -8.454 -9.817 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.650 -6.783 -9.715 1.00 0.00 H new ATOM 288 N THR A 21 -5.534 -5.988 -4.556 1.00 0.00 N ATOM 289 CA THR A 21 -5.942 -6.195 -3.138 1.00 0.00 C ATOM 290 C THR A 21 -5.688 -4.893 -2.370 1.00 0.00 C ATOM 291 O THR A 21 -4.621 -4.707 -1.829 1.00 0.00 O ATOM 292 CB THR A 21 -5.097 -7.314 -2.526 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.727 -6.925 -2.534 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.273 -8.595 -3.343 1.00 0.00 C ATOM 0 H THR A 21 -4.612 -5.571 -4.679 1.00 0.00 H new ATOM 0 HA THR A 21 -6.996 -6.468 -3.084 1.00 0.00 H new ATOM 0 HB THR A 21 -5.418 -7.496 -1.501 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.665 -5.947 -2.562 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.670 -9.391 -2.906 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.323 -8.889 -3.337 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.952 -8.419 -4.370 1.00 0.00 H new ATOM 302 N PRO A 22 -6.664 -4.013 -2.348 1.00 0.00 N ATOM 303 CA PRO A 22 -6.554 -2.698 -1.650 1.00 0.00 C ATOM 304 C PRO A 22 -6.814 -2.825 -0.144 1.00 0.00 C ATOM 305 O PRO A 22 -6.939 -1.825 0.540 1.00 0.00 O ATOM 306 CB PRO A 22 -7.625 -1.849 -2.318 1.00 0.00 C ATOM 307 CG PRO A 22 -8.661 -2.799 -2.888 1.00 0.00 C ATOM 308 CD PRO A 22 -8.010 -4.179 -3.003 1.00 0.00 C ATOM 0 HA PRO A 22 -5.555 -2.270 -1.729 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.081 -1.169 -1.598 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.192 -1.234 -3.107 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.538 -2.842 -2.242 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.001 -2.454 -3.864 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.605 -4.942 -2.501 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.910 -4.486 -4.044 1.00 0.00 H new ATOM 316 N VAL A 23 -6.896 -4.029 0.389 1.00 0.00 N ATOM 317 CA VAL A 23 -7.147 -4.160 1.858 1.00 0.00 C ATOM 318 C VAL A 23 -6.069 -5.031 2.518 1.00 0.00 C ATOM 319 O VAL A 23 -5.585 -5.990 1.948 1.00 0.00 O ATOM 320 CB VAL A 23 -8.543 -4.756 2.090 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.637 -6.168 1.515 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.841 -4.792 3.593 1.00 0.00 C ATOM 0 H VAL A 23 -6.801 -4.907 -0.122 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.102 -3.171 2.315 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.275 -4.128 1.582 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.636 -6.567 1.693 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.444 -6.138 0.443 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.899 -6.808 1.999 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.832 -5.215 3.757 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.096 -5.407 4.097 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.808 -3.779 3.995 1.00 0.00 H new ATOM 332 N CYS A 24 -5.703 -4.693 3.729 1.00 0.00 N ATOM 333 CA CYS A 24 -4.672 -5.478 4.467 1.00 0.00 C ATOM 334 C CYS A 24 -5.294 -5.956 5.782 1.00 0.00 C ATOM 335 O CYS A 24 -5.323 -5.236 6.763 1.00 0.00 O ATOM 336 CB CYS A 24 -3.453 -4.583 4.745 1.00 0.00 C ATOM 337 SG CYS A 24 -2.198 -5.478 5.707 1.00 0.00 S ATOM 0 H CYS A 24 -6.081 -3.896 4.242 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.344 -6.336 3.880 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.022 -4.245 3.802 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.767 -3.692 5.289 1.00 0.00 H new ATOM 342 N LYS A 25 -5.797 -7.161 5.801 1.00 0.00 N ATOM 343 CA LYS A 25 -6.433 -7.694 7.043 1.00 0.00 C ATOM 344 C LYS A 25 -5.815 -9.045 7.401 1.00 0.00 C ATOM 345 O LYS A 25 -5.380 -9.783 6.540 1.00 0.00 O ATOM 346 CB LYS A 25 -7.935 -7.868 6.811 1.00 0.00 C ATOM 347 CG LYS A 25 -8.686 -7.627 8.122 1.00 0.00 C ATOM 348 CD LYS A 25 -8.883 -6.124 8.328 1.00 0.00 C ATOM 349 CE LYS A 25 -9.834 -5.582 7.260 1.00 0.00 C ATOM 350 NZ LYS A 25 -10.594 -4.425 7.812 1.00 0.00 N ATOM 0 H LYS A 25 -5.795 -7.802 5.008 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.267 -6.993 7.861 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.279 -7.169 6.049 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.142 -8.872 6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.652 -8.131 8.098 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.127 -8.049 8.957 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.288 -5.933 9.322 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.924 -5.610 8.270 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.271 -5.274 6.379 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.523 -6.364 6.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.241 -4.056 7.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.143 -4.733 8.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.930 -3.677 8.096 1.00 0.00 H new ATOM 364 N ARG A 26 -5.772 -9.367 8.671 1.00 0.00 N ATOM 365 CA ARG A 26 -5.181 -10.668 9.112 1.00 0.00 C ATOM 366 C ARG A 26 -3.716 -10.742 8.674 1.00 0.00 C ATOM 367 O ARG A 26 -3.199 -11.804 8.384 1.00 0.00 O ATOM 368 CB ARG A 26 -5.963 -11.832 8.498 1.00 0.00 C ATOM 369 CG ARG A 26 -7.324 -11.953 9.186 1.00 0.00 C ATOM 370 CD ARG A 26 -7.817 -13.400 9.102 1.00 0.00 C ATOM 371 NE ARG A 26 -7.481 -14.115 10.372 1.00 0.00 N ATOM 372 CZ ARG A 26 -7.826 -15.373 10.565 1.00 0.00 C ATOM 373 NH1 ARG A 26 -8.477 -16.056 9.651 1.00 0.00 N ATOM 374 NH2 ARG A 26 -7.512 -15.955 11.690 1.00 0.00 N ATOM 0 H ARG A 26 -6.124 -8.779 9.426 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.237 -10.736 10.198 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.098 -11.669 7.429 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.403 -12.760 8.611 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.244 -11.646 10.229 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.043 -11.285 8.711 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.894 -13.420 8.935 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.354 -13.905 8.254 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.974 -13.619 11.105 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.728 -15.614 8.766 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.732 -17.028 9.826 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.005 -15.437 12.408 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.773 -16.928 11.851 1.00 0.00 H new ATOM 388 N GLY A 27 -3.048 -9.618 8.630 1.00 0.00 N ATOM 389 CA GLY A 27 -1.614 -9.604 8.217 1.00 0.00 C ATOM 390 C GLY A 27 -1.477 -10.125 6.785 1.00 0.00 C ATOM 391 O GLY A 27 -0.456 -10.673 6.413 1.00 0.00 O ATOM 0 H GLY A 27 -3.437 -8.705 8.864 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.218 -8.591 8.284 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.026 -10.222 8.895 1.00 0.00 H new ATOM 395 N SER A 28 -2.497 -9.959 5.980 1.00 0.00 N ATOM 396 CA SER A 28 -2.430 -10.444 4.573 1.00 0.00 C ATOM 397 C SER A 28 -3.164 -9.465 3.660 1.00 0.00 C ATOM 398 O SER A 28 -3.829 -8.559 4.120 1.00 0.00 O ATOM 399 CB SER A 28 -3.081 -11.824 4.474 1.00 0.00 C ATOM 400 OG SER A 28 -2.166 -12.809 4.940 1.00 0.00 O ATOM 0 H SER A 28 -3.374 -9.507 6.240 1.00 0.00 H new ATOM 0 HA SER A 28 -1.387 -10.514 4.264 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.995 -11.851 5.067 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.364 -12.033 3.442 1.00 0.00 H new ATOM 0 HG SER A 28 -1.403 -12.862 4.328 1.00 0.00 H new ATOM 406 N CYS A 29 -3.042 -9.634 2.367 1.00 0.00 N ATOM 407 CA CYS A 29 -3.729 -8.703 1.422 1.00 0.00 C ATOM 408 C CYS A 29 -4.878 -9.417 0.719 1.00 0.00 C ATOM 409 O CYS A 29 -4.757 -10.563 0.326 1.00 0.00 O ATOM 410 CB CYS A 29 -2.743 -8.232 0.353 1.00 0.00 C ATOM 411 SG CYS A 29 -1.431 -7.259 1.117 1.00 0.00 S ATOM 0 H CYS A 29 -2.497 -10.375 1.926 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.109 -7.856 1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.316 -9.091 -0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.263 -7.634 -0.396 1.00 0.00 H new ATOM 416 N VAL A 30 -5.980 -8.738 0.528 1.00 0.00 N ATOM 417 CA VAL A 30 -7.122 -9.361 -0.184 1.00 0.00 C ATOM 418 C VAL A 30 -7.906 -8.262 -0.903 1.00 0.00 C ATOM 419 O VAL A 30 -7.570 -7.085 -0.828 1.00 0.00 O ATOM 420 CB VAL A 30 -8.021 -10.112 0.809 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.194 -11.168 1.544 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.614 -9.138 1.827 1.00 0.00 C ATOM 0 H VAL A 30 -6.133 -7.778 0.837 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.757 -10.083 -0.914 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.832 -10.591 0.260 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.830 -11.702 2.249 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.780 -11.873 0.823 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.381 -10.682 2.084 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.249 -9.683 2.525 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.808 -8.649 2.375 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.208 -8.386 1.308 1.00 0.00 H new