USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 11 CYS SG : rot -70:sc= 0.221 USER MOD Set 1.2: A 14 CYS SG : rot -66:sc= -0.149 USER MOD Set 1.3: A 30 HIS : no HD1:sc= -1.95 K(o=-2.2,f=0.31) USER MOD Set 1.4: A 34 CYS SG : rot 133:sc= -0.33 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 176:sc= -2.66 (180deg=-2.77) USER MOD Single : A 15 GLN : amide:sc= -0.22 X(o=-0.22,f=-0.0038) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.154 USER MOD Single : A 24 GLN : amide:sc= -0.177 K(o=-0.18,f=-1.7!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 9 -2.060 3.660 -4.359 1.00 0.00 N ATOM 103 CA ARG A 9 -2.616 4.345 -3.198 1.00 0.00 C ATOM 104 C ARG A 9 -3.678 3.487 -2.517 1.00 0.00 C ATOM 105 O ARG A 9 -4.356 3.938 -1.595 1.00 0.00 O ATOM 106 CB ARG A 9 -3.218 5.688 -3.612 1.00 0.00 C ATOM 107 CG ARG A 9 -2.287 6.869 -3.385 1.00 0.00 C ATOM 108 CD ARG A 9 -1.052 6.783 -4.270 1.00 0.00 C ATOM 109 NE ARG A 9 -0.428 8.088 -4.467 1.00 0.00 N ATOM 110 CZ ARG A 9 0.385 8.655 -3.584 1.00 0.00 C ATOM 111 NH1 ARG A 9 0.672 8.034 -2.448 1.00 0.00 N ATOM 112 NH2 ARG A 9 0.914 9.846 -3.836 1.00 0.00 N ATOM 0 HA ARG A 9 -1.807 4.521 -2.489 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.487 5.646 -4.667 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.140 5.851 -3.054 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.819 7.798 -3.590 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.985 6.899 -2.338 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.331 6.101 -3.820 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.328 6.363 -5.237 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.628 8.592 -5.331 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.268 7.118 -2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.297 8.472 -1.771 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.696 10.327 -4.709 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.539 10.281 -3.157 1.00 0.00 H new ATOM 126 N SER A 10 -3.817 2.249 -2.979 1.00 0.00 N ATOM 127 CA SER A 10 -4.800 1.329 -2.419 1.00 0.00 C ATOM 128 C SER A 10 -4.347 -0.119 -2.587 1.00 0.00 C ATOM 129 O SER A 10 -3.356 -0.397 -3.262 1.00 0.00 O ATOM 130 CB SER A 10 -6.160 1.532 -3.088 1.00 0.00 C ATOM 131 OG SER A 10 -6.009 1.937 -4.437 1.00 0.00 O ATOM 0 H SER A 10 -3.261 1.859 -3.740 1.00 0.00 H new ATOM 0 HA SER A 10 -4.893 1.540 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.732 0.605 -3.045 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.729 2.283 -2.541 1.00 0.00 H new ATOM 0 HG SER A 10 -6.893 2.058 -4.843 1.00 0.00 H new ATOM 137 N CYS A 11 -5.084 -1.037 -1.969 1.00 0.00 N ATOM 138 CA CYS A 11 -4.760 -2.457 -2.049 1.00 0.00 C ATOM 139 C CYS A 11 -5.760 -3.193 -2.935 1.00 0.00 C ATOM 140 O CYS A 11 -6.813 -3.646 -2.483 1.00 0.00 O ATOM 141 CB CYS A 11 -4.747 -3.077 -0.650 1.00 0.00 C ATOM 142 SG CYS A 11 -3.764 -4.606 -0.525 1.00 0.00 S ATOM 0 H CYS A 11 -5.909 -0.823 -1.408 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.769 -2.555 -2.492 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.354 -2.346 0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.773 -3.291 -0.349 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.366 -5.563 -1.167 1.00 0.00 H new ATOM 147 N PRO A 12 -5.427 -3.316 -4.228 1.00 0.00 N ATOM 148 CA PRO A 12 -6.281 -3.998 -5.205 1.00 0.00 C ATOM 149 C PRO A 12 -6.338 -5.504 -4.975 1.00 0.00 C ATOM 150 O PRO A 12 -7.120 -6.209 -5.611 1.00 0.00 O ATOM 151 CB PRO A 12 -5.607 -3.686 -6.544 1.00 0.00 C ATOM 152 CG PRO A 12 -4.180 -3.434 -6.200 1.00 0.00 C ATOM 153 CD PRO A 12 -4.188 -2.800 -4.836 1.00 0.00 C ATOM 0 HA PRO A 12 -7.316 -3.663 -5.145 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.705 -4.519 -7.240 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.059 -2.816 -7.021 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.610 -4.363 -6.195 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.712 -2.777 -6.933 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.309 -3.081 -4.257 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.194 -1.712 -4.899 1.00 0.00 H new ATOM 161 N MET A 13 -5.503 -5.990 -4.062 1.00 0.00 N ATOM 162 CA MET A 13 -5.461 -7.414 -3.747 1.00 0.00 C ATOM 163 C MET A 13 -6.654 -7.816 -2.887 1.00 0.00 C ATOM 164 O MET A 13 -7.229 -8.889 -3.068 1.00 0.00 O ATOM 165 CB MET A 13 -4.157 -7.759 -3.025 1.00 0.00 C ATOM 166 CG MET A 13 -3.588 -9.114 -3.412 1.00 0.00 C ATOM 167 SD MET A 13 -2.193 -9.602 -2.380 1.00 0.00 S ATOM 168 CE MET A 13 -1.234 -8.090 -2.368 1.00 0.00 C ATOM 0 H MET A 13 -4.847 -5.420 -3.528 1.00 0.00 H new ATOM 0 HA MET A 13 -5.508 -7.970 -4.683 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.417 -6.988 -3.241 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.331 -7.741 -1.949 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.372 -9.868 -3.337 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.271 -9.086 -4.455 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.373 -8.211 -1.711 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.891 -7.869 -3.379 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.854 -7.269 -2.007 1.00 0.00 H new ATOM 178 N CYS A 14 -7.021 -6.949 -1.949 1.00 0.00 N ATOM 179 CA CYS A 14 -8.146 -7.213 -1.060 1.00 0.00 C ATOM 180 C CYS A 14 -9.193 -6.107 -1.162 1.00 0.00 C ATOM 181 O CYS A 14 -10.132 -6.054 -0.369 1.00 0.00 O ATOM 182 CB CYS A 14 -7.662 -7.340 0.386 1.00 0.00 C ATOM 183 SG CYS A 14 -7.000 -5.793 1.087 1.00 0.00 S ATOM 0 H CYS A 14 -6.555 -6.057 -1.785 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.605 -8.153 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.490 -7.682 1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.890 -8.108 0.433 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.910 -5.463 0.459 1.00 0.00 H new ATOM 188 N GLN A 15 -9.023 -5.228 -2.144 1.00 0.00 N ATOM 189 CA GLN A 15 -9.952 -4.124 -2.350 1.00 0.00 C ATOM 190 C GLN A 15 -10.028 -3.239 -1.110 1.00 0.00 C ATOM 191 O GLN A 15 -11.113 -2.956 -0.601 1.00 0.00 O ATOM 192 CB GLN A 15 -11.343 -4.658 -2.696 1.00 0.00 C ATOM 193 CG GLN A 15 -11.503 -5.037 -4.160 1.00 0.00 C ATOM 194 CD GLN A 15 -12.743 -5.870 -4.415 1.00 0.00 C ATOM 195 OE1 GLN A 15 -13.573 -5.526 -5.256 1.00 0.00 O ATOM 196 NE2 GLN A 15 -12.874 -6.974 -3.689 1.00 0.00 N ATOM 0 H GLN A 15 -8.251 -5.259 -2.809 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.584 -3.523 -3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.552 -5.532 -2.078 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.087 -3.903 -2.442 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.549 -4.130 -4.763 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.624 -5.592 -4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.161 -7.221 -3.003 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -13.688 -7.575 -3.818 1.00 0.00 H new ATOM 205 N LYS A 16 -8.869 -2.804 -0.628 1.00 0.00 N ATOM 206 CA LYS A 16 -8.803 -1.950 0.552 1.00 0.00 C ATOM 207 C LYS A 16 -8.284 -0.562 0.190 1.00 0.00 C ATOM 208 O LYS A 16 -7.491 -0.409 -0.738 1.00 0.00 O ATOM 209 CB LYS A 16 -7.901 -2.582 1.614 1.00 0.00 C ATOM 210 CG LYS A 16 -7.673 -1.693 2.824 1.00 0.00 C ATOM 211 CD LYS A 16 -6.717 -2.335 3.816 1.00 0.00 C ATOM 212 CE LYS A 16 -6.662 -1.557 5.122 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.623 -0.490 5.087 1.00 0.00 N ATOM 0 H LYS A 16 -7.962 -3.029 -1.037 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.811 -1.849 0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.344 -3.522 1.942 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.938 -2.823 1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.272 -0.732 2.500 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.626 -1.492 3.314 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.031 -3.360 4.015 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.719 -2.387 3.380 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.636 -1.110 5.320 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.453 -2.241 5.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.616 0.018 5.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.690 -0.919 4.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.837 0.177 4.319 1.00 0.00 H new ATOM 227 N GLU A 17 -8.739 0.446 0.929 1.00 0.00 N ATOM 228 CA GLU A 17 -8.319 1.821 0.684 1.00 0.00 C ATOM 229 C GLU A 17 -7.392 2.312 1.794 1.00 0.00 C ATOM 230 O GLU A 17 -7.722 2.229 2.976 1.00 0.00 O ATOM 231 CB GLU A 17 -9.539 2.739 0.581 1.00 0.00 C ATOM 232 CG GLU A 17 -10.198 2.724 -0.786 1.00 0.00 C ATOM 233 CD GLU A 17 -11.276 3.781 -0.927 1.00 0.00 C ATOM 234 OE1 GLU A 17 -12.078 3.938 0.018 1.00 0.00 O ATOM 235 OE2 GLU A 17 -11.319 4.450 -1.981 1.00 0.00 O ATOM 0 H GLU A 17 -9.397 0.336 1.701 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.774 1.845 -0.259 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.271 2.441 1.331 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.237 3.759 0.818 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.439 2.880 -1.553 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.633 1.741 -0.964 1.00 0.00 H new ATOM 242 N PHE A 18 -6.229 2.822 1.401 1.00 0.00 N ATOM 243 CA PHE A 18 -5.252 3.325 2.360 1.00 0.00 C ATOM 244 C PHE A 18 -5.601 4.745 2.797 1.00 0.00 C ATOM 245 O PHE A 18 -5.991 5.579 1.981 1.00 0.00 O ATOM 246 CB PHE A 18 -3.848 3.296 1.752 1.00 0.00 C ATOM 247 CG PHE A 18 -3.378 1.915 1.394 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.571 0.855 2.267 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.745 1.676 0.186 1.00 0.00 C ATOM 250 CE1 PHE A 18 -3.138 -0.416 1.940 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.310 0.406 -0.147 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.509 -0.641 0.731 1.00 0.00 C ATOM 0 H PHE A 18 -5.940 2.898 0.426 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.274 2.678 3.237 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.835 3.919 0.857 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.146 3.738 2.458 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.065 1.025 3.212 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.589 2.491 -0.505 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.291 -1.233 2.629 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.816 0.234 -1.092 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.173 -1.634 0.473 1.00 0.00 H new ATOM 262 N ALA A 19 -5.456 5.011 4.091 1.00 0.00 N ATOM 263 CA ALA A 19 -5.753 6.329 4.637 1.00 0.00 C ATOM 264 C ALA A 19 -4.739 7.363 4.159 1.00 0.00 C ATOM 265 O ALA A 19 -3.640 7.031 3.716 1.00 0.00 O ATOM 266 CB ALA A 19 -5.779 6.277 6.158 1.00 0.00 C ATOM 0 H ALA A 19 -5.135 4.331 4.780 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.737 6.630 4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.002 7.268 6.552 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.546 5.575 6.485 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.807 5.950 6.528 1.00 0.00 H new ATOM 272 N PRO A 20 -5.117 8.648 4.247 1.00 0.00 N ATOM 273 CA PRO A 20 -4.254 9.757 3.828 1.00 0.00 C ATOM 274 C PRO A 20 -3.056 9.942 4.754 1.00 0.00 C ATOM 275 O PRO A 20 -2.111 10.658 4.425 1.00 0.00 O ATOM 276 CB PRO A 20 -5.180 10.973 3.902 1.00 0.00 C ATOM 277 CG PRO A 20 -6.217 10.600 4.905 1.00 0.00 C ATOM 278 CD PRO A 20 -6.413 9.116 4.765 1.00 0.00 C ATOM 0 HA PRO A 20 -3.825 9.589 2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.636 11.866 4.209 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.627 11.189 2.932 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.895 10.858 5.914 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.148 11.136 4.721 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.655 8.651 5.720 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.228 8.881 4.080 1.00 0.00 H new ATOM 286 N ARG A 21 -3.103 9.292 5.912 1.00 0.00 N ATOM 287 CA ARG A 21 -2.022 9.386 6.885 1.00 0.00 C ATOM 288 C ARG A 21 -0.912 8.391 6.561 1.00 0.00 C ATOM 289 O ARG A 21 0.250 8.603 6.915 1.00 0.00 O ATOM 290 CB ARG A 21 -2.555 9.131 8.297 1.00 0.00 C ATOM 291 CG ARG A 21 -2.948 7.685 8.547 1.00 0.00 C ATOM 292 CD ARG A 21 -3.636 7.519 9.894 1.00 0.00 C ATOM 293 NE ARG A 21 -4.250 6.203 10.037 1.00 0.00 N ATOM 294 CZ ARG A 21 -4.755 5.747 11.178 1.00 0.00 C ATOM 295 NH1 ARG A 21 -4.722 6.500 12.268 1.00 0.00 N ATOM 296 NH2 ARG A 21 -5.298 4.538 11.228 1.00 0.00 N ATOM 0 H ARG A 21 -3.878 8.695 6.199 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.609 10.393 6.837 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.795 9.422 9.021 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.421 9.769 8.470 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.613 7.345 7.753 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.060 7.054 8.511 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.910 7.669 10.693 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.399 8.289 10.009 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.294 5.600 9.216 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.308 7.432 12.232 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.110 6.148 13.143 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.328 3.957 10.390 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.685 4.189 12.105 1.00 0.00 H new ATOM 310 N LEU A 22 -1.274 7.305 5.888 1.00 0.00 N ATOM 311 CA LEU A 22 -0.309 6.276 5.517 1.00 0.00 C ATOM 312 C LEU A 22 0.724 6.827 4.539 1.00 0.00 C ATOM 313 O LEU A 22 0.440 7.745 3.770 1.00 0.00 O ATOM 314 CB LEU A 22 -1.025 5.076 4.897 1.00 0.00 C ATOM 315 CG LEU A 22 -1.822 4.196 5.863 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.613 3.146 5.099 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.892 3.538 6.872 1.00 0.00 C ATOM 0 H LEU A 22 -2.230 7.114 5.588 1.00 0.00 H new ATOM 0 HA LEU A 22 0.208 5.955 6.421 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.704 5.442 4.126 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.282 4.453 4.398 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.526 4.827 6.405 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.173 2.530 5.802 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.305 3.638 4.416 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.928 2.517 4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.474 2.916 7.552 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.164 2.919 6.347 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.370 4.307 7.441 1.00 0.00 H new ATOM 329 N THR A 23 1.925 6.258 4.573 1.00 0.00 N ATOM 330 CA THR A 23 3.000 6.690 3.690 1.00 0.00 C ATOM 331 C THR A 23 3.344 5.609 2.670 1.00 0.00 C ATOM 332 O THR A 23 2.787 4.512 2.706 1.00 0.00 O ATOM 333 CB THR A 23 4.270 7.051 4.484 1.00 0.00 C ATOM 334 OG1 THR A 23 4.367 6.228 5.652 1.00 0.00 O ATOM 335 CG2 THR A 23 4.255 8.517 4.890 1.00 0.00 C ATOM 0 H THR A 23 2.177 5.497 5.203 1.00 0.00 H new ATOM 0 HA THR A 23 2.641 7.577 3.169 1.00 0.00 H new ATOM 0 HB THR A 23 5.135 6.876 3.844 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.177 6.462 6.151 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.161 8.749 5.449 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.210 9.141 3.998 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.383 8.713 5.514 1.00 0.00 H new ATOM 343 N GLN A 24 4.262 5.927 1.764 1.00 0.00 N ATOM 344 CA GLN A 24 4.678 4.981 0.735 1.00 0.00 C ATOM 345 C GLN A 24 5.135 3.666 1.357 1.00 0.00 C ATOM 346 O GLN A 24 4.857 2.588 0.830 1.00 0.00 O ATOM 347 CB GLN A 24 5.805 5.578 -0.111 1.00 0.00 C ATOM 348 CG GLN A 24 7.022 5.990 0.702 1.00 0.00 C ATOM 349 CD GLN A 24 7.770 7.155 0.085 1.00 0.00 C ATOM 350 OE1 GLN A 24 7.177 8.003 -0.583 1.00 0.00 O ATOM 351 NE2 GLN A 24 9.078 7.204 0.306 1.00 0.00 N ATOM 0 H GLN A 24 4.732 6.831 1.721 1.00 0.00 H new ATOM 0 HA GLN A 24 3.820 4.779 0.094 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.110 4.849 -0.862 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.425 6.448 -0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.706 6.259 1.710 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.697 5.139 0.796 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.528 6.480 0.866 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.633 7.966 -0.084 1.00 0.00 H new ATOM 360 N LEU A 25 5.839 3.761 2.480 1.00 0.00 N ATOM 361 CA LEU A 25 6.334 2.578 3.174 1.00 0.00 C ATOM 362 C LEU A 25 5.183 1.771 3.767 1.00 0.00 C ATOM 363 O LEU A 25 5.230 0.541 3.807 1.00 0.00 O ATOM 364 CB LEU A 25 7.309 2.983 4.281 1.00 0.00 C ATOM 365 CG LEU A 25 6.699 3.705 5.483 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.254 2.703 6.538 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.693 4.696 6.071 1.00 0.00 C ATOM 0 H LEU A 25 6.080 4.645 2.929 1.00 0.00 H new ATOM 0 HA LEU A 25 6.855 1.954 2.448 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.813 2.086 4.639 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.074 3.626 3.846 1.00 0.00 H new ATOM 0 HG LEU A 25 5.823 4.258 5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.822 3.235 7.386 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.507 2.033 6.112 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.113 2.122 6.873 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.242 5.200 6.925 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.588 4.165 6.395 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.962 5.433 5.315 1.00 0.00 H new ATOM 379 N ASP A 26 4.150 2.471 4.221 1.00 0.00 N ATOM 380 CA ASP A 26 2.984 1.819 4.808 1.00 0.00 C ATOM 381 C ASP A 26 2.267 0.957 3.775 1.00 0.00 C ATOM 382 O ASP A 26 1.871 -0.174 4.061 1.00 0.00 O ATOM 383 CB ASP A 26 2.022 2.864 5.376 1.00 0.00 C ATOM 384 CG ASP A 26 2.519 3.462 6.678 1.00 0.00 C ATOM 385 OD1 ASP A 26 2.953 2.690 7.558 1.00 0.00 O ATOM 386 OD2 ASP A 26 2.476 4.702 6.815 1.00 0.00 O ATOM 0 H ASP A 26 4.095 3.489 4.194 1.00 0.00 H new ATOM 0 HA ASP A 26 3.327 1.174 5.617 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.881 3.660 4.644 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.047 2.405 5.539 1.00 0.00 H new ATOM 391 N VAL A 27 2.100 1.498 2.572 1.00 0.00 N ATOM 392 CA VAL A 27 1.430 0.779 1.496 1.00 0.00 C ATOM 393 C VAL A 27 2.104 -0.561 1.227 1.00 0.00 C ATOM 394 O VAL A 27 1.454 -1.607 1.230 1.00 0.00 O ATOM 395 CB VAL A 27 1.413 1.603 0.195 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.761 0.813 -0.930 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.696 2.927 0.412 1.00 0.00 C ATOM 0 H VAL A 27 2.420 2.433 2.319 1.00 0.00 H new ATOM 0 HA VAL A 27 0.404 0.607 1.822 1.00 0.00 H new ATOM 0 HB VAL A 27 2.443 1.816 -0.092 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.758 1.412 -1.841 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.321 -0.106 -1.101 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.264 0.567 -0.655 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.694 3.496 -0.518 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.331 2.738 0.724 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.211 3.497 1.185 1.00 0.00 H new ATOM 407 N ASP A 28 3.411 -0.524 0.996 1.00 0.00 N ATOM 408 CA ASP A 28 4.176 -1.736 0.727 1.00 0.00 C ATOM 409 C ASP A 28 4.081 -2.709 1.897 1.00 0.00 C ATOM 410 O ASP A 28 4.065 -3.925 1.707 1.00 0.00 O ATOM 411 CB ASP A 28 5.641 -1.390 0.453 1.00 0.00 C ATOM 412 CG ASP A 28 5.932 -1.234 -1.026 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.227 -0.444 -1.690 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.865 -1.900 -1.521 1.00 0.00 O ATOM 0 H ASP A 28 3.964 0.333 0.990 1.00 0.00 H new ATOM 0 HA ASP A 28 3.753 -2.215 -0.156 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.896 -0.465 0.970 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.279 -2.172 0.865 1.00 0.00 H new ATOM 419 N SER A 29 4.018 -2.166 3.109 1.00 0.00 N ATOM 420 CA SER A 29 3.929 -2.986 4.311 1.00 0.00 C ATOM 421 C SER A 29 2.736 -3.935 4.234 1.00 0.00 C ATOM 422 O SER A 29 2.877 -5.144 4.424 1.00 0.00 O ATOM 423 CB SER A 29 3.811 -2.099 5.553 1.00 0.00 C ATOM 424 OG SER A 29 4.386 -2.728 6.685 1.00 0.00 O ATOM 0 H SER A 29 4.027 -1.161 3.284 1.00 0.00 H new ATOM 0 HA SER A 29 4.840 -3.580 4.384 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.307 -1.146 5.371 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.761 -1.880 5.749 1.00 0.00 H new ATOM 0 HG SER A 29 4.299 -2.141 7.465 1.00 0.00 H new ATOM 430 N HIS A 30 1.563 -3.378 3.956 1.00 0.00 N ATOM 431 CA HIS A 30 0.344 -4.173 3.854 1.00 0.00 C ATOM 432 C HIS A 30 0.368 -5.046 2.602 1.00 0.00 C ATOM 433 O HIS A 30 -0.140 -6.167 2.605 1.00 0.00 O ATOM 434 CB HIS A 30 -0.885 -3.263 3.830 1.00 0.00 C ATOM 435 CG HIS A 30 -2.181 -4.009 3.749 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.123 -3.992 4.755 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.691 -4.795 2.772 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.155 -4.736 4.402 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.918 -5.235 3.202 1.00 0.00 N ATOM 0 H HIS A 30 1.430 -2.379 3.797 1.00 0.00 H new ATOM 0 HA HIS A 30 0.290 -4.821 4.728 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.887 -2.645 4.728 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.810 -2.588 2.978 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.220 -5.032 1.829 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.042 -4.907 4.994 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.545 -5.847 2.680 1.00 0.00 H new ATOM 447 N LEU A 31 0.963 -4.525 1.535 1.00 0.00 N ATOM 448 CA LEU A 31 1.053 -5.256 0.276 1.00 0.00 C ATOM 449 C LEU A 31 1.832 -6.554 0.455 1.00 0.00 C ATOM 450 O LEU A 31 1.663 -7.504 -0.310 1.00 0.00 O ATOM 451 CB LEU A 31 1.722 -4.390 -0.793 1.00 0.00 C ATOM 452 CG LEU A 31 0.854 -3.292 -1.408 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.644 -2.498 -2.435 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.395 -3.890 -2.040 1.00 0.00 C ATOM 0 H LEU A 31 1.390 -3.599 1.516 1.00 0.00 H new ATOM 0 HA LEU A 31 0.041 -5.502 -0.046 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.605 -3.925 -0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.070 -5.042 -1.594 1.00 0.00 H new ATOM 0 HG LEU A 31 0.546 -2.613 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.009 -1.721 -2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.507 -2.038 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.984 -3.165 -3.228 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.001 -3.094 -2.473 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.106 -4.592 -2.822 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.973 -4.413 -1.278 1.00 0.00 H new ATOM 466 N ALA A 32 2.687 -6.590 1.473 1.00 0.00 N ATOM 467 CA ALA A 32 3.489 -7.773 1.756 1.00 0.00 C ATOM 468 C ALA A 32 2.686 -8.807 2.540 1.00 0.00 C ATOM 469 O ALA A 32 2.726 -9.998 2.235 1.00 0.00 O ATOM 470 CB ALA A 32 4.747 -7.388 2.520 1.00 0.00 C ATOM 0 H ALA A 32 2.841 -5.813 2.115 1.00 0.00 H new ATOM 0 HA ALA A 32 3.778 -8.221 0.805 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.336 -8.282 2.725 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.337 -6.693 1.923 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.470 -6.913 3.461 1.00 0.00 H new ATOM 476 N GLN A 33 1.960 -8.341 3.551 1.00 0.00 N ATOM 477 CA GLN A 33 1.150 -9.226 4.379 1.00 0.00 C ATOM 478 C GLN A 33 -0.095 -9.686 3.628 1.00 0.00 C ATOM 479 O GLN A 33 -0.591 -10.779 3.896 1.00 0.00 O ATOM 480 CB GLN A 33 0.747 -8.519 5.675 1.00 0.00 C ATOM 481 CG GLN A 33 1.926 -8.171 6.570 1.00 0.00 C ATOM 482 CD GLN A 33 1.534 -8.052 8.029 1.00 0.00 C ATOM 483 OE1 GLN A 33 0.645 -7.278 8.385 1.00 0.00 O ATOM 484 NE2 GLN A 33 2.198 -8.820 8.885 1.00 0.00 N ATOM 0 H GLN A 33 1.916 -7.357 3.816 1.00 0.00 H new ATOM 0 HA GLN A 33 1.749 -10.103 4.623 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.207 -7.605 5.428 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.058 -9.157 6.228 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.695 -8.936 6.465 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.365 -7.230 6.237 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.928 -9.448 8.547 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.978 -8.782 9.880 1.00 0.00 H new ATOM 493 N CYS A 34 -0.570 -8.850 2.715 1.00 0.00 N ATOM 494 CA CYS A 34 -1.752 -9.183 1.940 1.00 0.00 C ATOM 495 C CYS A 34 -1.420 -10.381 1.049 1.00 0.00 C ATOM 496 O CYS A 34 -2.130 -11.388 1.015 1.00 0.00 O ATOM 497 CB CYS A 34 -2.250 -7.986 1.125 1.00 0.00 C ATOM 498 SG CYS A 34 -4.044 -8.149 0.807 1.00 0.00 S ATOM 0 H CYS A 34 -0.157 -7.943 2.496 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.569 -9.446 2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.051 -7.060 1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.709 -7.928 0.181 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.635 -7.021 1.067 1.00 0.00 H new ATOM 503 N LEU A 35 -0.317 -10.251 0.321 1.00 0.00 N ATOM 504 CA LEU A 35 0.136 -11.306 -0.580 1.00 0.00 C ATOM 505 C LEU A 35 0.694 -12.489 0.205 1.00 0.00 C ATOM 506 O LEU A 35 0.652 -13.628 -0.256 1.00 0.00 O ATOM 507 CB LEU A 35 1.199 -10.766 -1.537 1.00 0.00 C ATOM 508 CG LEU A 35 2.639 -10.792 -1.024 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.311 -12.108 -1.383 1.00 0.00 C ATOM 510 CD2 LEU A 35 3.427 -9.618 -1.587 1.00 0.00 C ATOM 0 H LEU A 35 0.281 -9.425 0.337 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.722 -11.649 -1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.153 -11.342 -2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.943 -9.737 -1.790 1.00 0.00 H new ATOM 0 HG LEU A 35 2.618 -10.703 0.062 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.335 -12.107 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.760 -12.933 -0.931 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.320 -12.228 -2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.450 -9.653 -1.211 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.438 -9.676 -2.675 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.958 -8.684 -1.278 1.00 0.00 H new