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 100:sc= 0.276 USER MOD Set 1.2: A 14 CYS SG : rot -68:sc= -0.153 USER MOD Set 1.3: A 30 HIS : no HD1:sc= -1.6 K(o=-1.5,f=0.69) USER MOD Set 1.4: A 34 CYS SG : rot 136:sc= -0.0342 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -106:sc= -0.422 (180deg=-1.03) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.335 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc=-0.00627 X(o=-0.0063,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 9 -2.110 3.435 -4.573 1.00 0.00 N ATOM 103 CA ARG A 9 -2.585 4.150 -3.394 1.00 0.00 C ATOM 104 C ARG A 9 -3.625 3.325 -2.642 1.00 0.00 C ATOM 105 O ARG A 9 -4.235 3.802 -1.685 1.00 0.00 O ATOM 106 CB ARG A 9 -3.179 5.500 -3.794 1.00 0.00 C ATOM 107 CG ARG A 9 -2.923 6.604 -2.780 1.00 0.00 C ATOM 108 CD ARG A 9 -4.075 6.733 -1.796 1.00 0.00 C ATOM 109 NE ARG A 9 -4.261 8.112 -1.350 1.00 0.00 N ATOM 110 CZ ARG A 9 -5.380 8.559 -0.792 1.00 0.00 C ATOM 111 NH1 ARG A 9 -6.408 7.741 -0.612 1.00 0.00 N ATOM 112 NH2 ARG A 9 -5.472 9.827 -0.411 1.00 0.00 N ATOM 0 HA ARG A 9 -1.734 4.319 -2.734 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.764 5.799 -4.756 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.254 5.387 -3.932 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.001 6.395 -2.237 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.779 7.551 -3.300 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.993 6.376 -2.263 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.888 6.095 -0.933 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.489 8.767 -1.474 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.341 6.766 -0.902 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.266 8.087 -0.183 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.683 10.459 -0.547 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.332 10.170 0.018 1.00 0.00 H new ATOM 126 N SER A 10 -3.823 2.087 -3.083 1.00 0.00 N ATOM 127 CA SER A 10 -4.793 1.199 -2.454 1.00 0.00 C ATOM 128 C SER A 10 -4.369 -0.260 -2.600 1.00 0.00 C ATOM 129 O SER A 10 -3.387 -0.568 -3.277 1.00 0.00 O ATOM 130 CB SER A 10 -6.178 1.402 -3.072 1.00 0.00 C ATOM 131 OG SER A 10 -6.078 1.813 -4.424 1.00 0.00 O ATOM 0 H SER A 10 -3.325 1.677 -3.873 1.00 0.00 H new ATOM 0 HA SER A 10 -4.836 1.443 -1.393 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.746 0.474 -3.012 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.728 2.150 -2.501 1.00 0.00 H new ATOM 0 HG SER A 10 -6.976 1.934 -4.796 1.00 0.00 H new ATOM 137 N CYS A 11 -5.114 -1.154 -1.959 1.00 0.00 N ATOM 138 CA CYS A 11 -4.817 -2.580 -2.016 1.00 0.00 C ATOM 139 C CYS A 11 -5.846 -3.316 -2.869 1.00 0.00 C ATOM 140 O CYS A 11 -6.887 -3.760 -2.385 1.00 0.00 O ATOM 141 CB CYS A 11 -4.789 -3.172 -0.606 1.00 0.00 C ATOM 142 SG CYS A 11 -3.781 -4.682 -0.453 1.00 0.00 S ATOM 0 H CYS A 11 -5.929 -0.916 -1.393 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.836 -2.704 -2.475 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.406 -2.421 0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.810 -3.397 -0.298 1.00 0.00 H new ATOM 0 HG CYS A 11 -2.621 -4.380 0.052 1.00 0.00 H new ATOM 147 N PRO A 12 -5.548 -3.451 -4.170 1.00 0.00 N ATOM 148 CA PRO A 12 -6.433 -4.135 -5.118 1.00 0.00 C ATOM 149 C PRO A 12 -6.493 -5.639 -4.874 1.00 0.00 C ATOM 150 O PRO A 12 -7.294 -6.345 -5.485 1.00 0.00 O ATOM 151 CB PRO A 12 -5.795 -3.838 -6.476 1.00 0.00 C ATOM 152 CG PRO A 12 -4.357 -3.592 -6.174 1.00 0.00 C ATOM 153 CD PRO A 12 -4.324 -2.948 -4.815 1.00 0.00 C ATOM 0 HA PRO A 12 -7.464 -3.793 -5.033 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.918 -4.676 -7.163 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.255 -2.969 -6.948 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.792 -4.524 -6.178 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.906 -2.943 -6.925 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.431 -3.231 -4.258 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.325 -1.860 -4.886 1.00 0.00 H new ATOM 161 N MET A 13 -5.638 -6.123 -3.978 1.00 0.00 N ATOM 162 CA MET A 13 -5.596 -7.545 -3.654 1.00 0.00 C ATOM 163 C MET A 13 -6.761 -7.931 -2.749 1.00 0.00 C ATOM 164 O MET A 13 -7.300 -9.034 -2.849 1.00 0.00 O ATOM 165 CB MET A 13 -4.270 -7.894 -2.976 1.00 0.00 C ATOM 166 CG MET A 13 -3.156 -8.228 -3.956 1.00 0.00 C ATOM 167 SD MET A 13 -1.709 -8.936 -3.146 1.00 0.00 S ATOM 168 CE MET A 13 -0.830 -7.450 -2.665 1.00 0.00 C ATOM 0 H MET A 13 -4.966 -5.553 -3.464 1.00 0.00 H new ATOM 0 HA MET A 13 -5.681 -8.108 -4.584 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.957 -7.055 -2.355 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.424 -8.743 -2.310 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.531 -8.930 -4.701 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.863 -7.324 -4.489 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.034 -7.312 -3.315 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.493 -6.590 -2.755 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.495 -7.544 -1.632 1.00 0.00 H new ATOM 178 N CYS A 14 -7.147 -7.016 -1.865 1.00 0.00 N ATOM 179 CA CYS A 14 -8.248 -7.261 -0.942 1.00 0.00 C ATOM 180 C CYS A 14 -9.285 -6.144 -1.024 1.00 0.00 C ATOM 181 O CYS A 14 -10.200 -6.073 -0.205 1.00 0.00 O ATOM 182 CB CYS A 14 -7.723 -7.378 0.490 1.00 0.00 C ATOM 183 SG CYS A 14 -7.029 -5.831 1.158 1.00 0.00 S ATOM 0 H CYS A 14 -6.713 -6.098 -1.769 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.726 -8.199 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.535 -7.708 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.955 -8.151 0.522 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.937 -5.533 0.518 1.00 0.00 H new ATOM 188 N GLN A 15 -9.135 -5.276 -2.020 1.00 0.00 N ATOM 189 CA GLN A 15 -10.058 -4.164 -2.210 1.00 0.00 C ATOM 190 C GLN A 15 -10.089 -3.266 -0.978 1.00 0.00 C ATOM 191 O GLN A 15 -11.155 -2.964 -0.441 1.00 0.00 O ATOM 192 CB GLN A 15 -11.465 -4.687 -2.509 1.00 0.00 C ATOM 193 CG GLN A 15 -11.673 -5.071 -3.965 1.00 0.00 C ATOM 194 CD GLN A 15 -13.123 -5.378 -4.285 1.00 0.00 C ATOM 195 OE1 GLN A 15 -13.813 -4.581 -4.923 1.00 0.00 O ATOM 196 NE2 GLN A 15 -13.594 -6.538 -3.844 1.00 0.00 N ATOM 0 H GLN A 15 -8.383 -5.322 -2.707 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.708 -3.575 -3.058 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.662 -5.556 -1.881 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.193 -3.924 -2.235 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.328 -4.258 -4.604 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.061 -5.942 -4.198 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.988 -7.168 -3.319 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.562 -6.799 -4.030 1.00 0.00 H new ATOM 205 N LYS A 16 -8.911 -2.840 -0.532 1.00 0.00 N ATOM 206 CA LYS A 16 -8.802 -1.976 0.636 1.00 0.00 C ATOM 207 C LYS A 16 -8.264 -0.602 0.248 1.00 0.00 C ATOM 208 O LYS A 16 -7.477 -0.476 -0.690 1.00 0.00 O ATOM 209 CB LYS A 16 -7.888 -2.615 1.686 1.00 0.00 C ATOM 210 CG LYS A 16 -7.617 -1.719 2.881 1.00 0.00 C ATOM 211 CD LYS A 16 -7.088 -2.513 4.064 1.00 0.00 C ATOM 212 CE LYS A 16 -7.068 -1.677 5.334 1.00 0.00 C ATOM 213 NZ LYS A 16 -6.413 -2.396 6.461 1.00 0.00 N ATOM 0 H LYS A 16 -8.018 -3.080 -0.963 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.799 -1.851 1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.341 -3.543 2.034 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.940 -2.879 1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.895 -0.951 2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.535 -1.205 3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.709 -3.395 4.218 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.081 -2.867 3.844 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.541 -0.742 5.145 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.089 -1.417 5.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.420 -1.793 7.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.930 -3.276 6.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.431 -2.622 6.205 1.00 0.00 H new ATOM 227 N GLU A 17 -8.693 0.423 0.976 1.00 0.00 N ATOM 228 CA GLU A 17 -8.253 1.788 0.706 1.00 0.00 C ATOM 229 C GLU A 17 -7.281 2.268 1.780 1.00 0.00 C ATOM 230 O GLU A 17 -7.563 2.176 2.975 1.00 0.00 O ATOM 231 CB GLU A 17 -9.457 2.730 0.634 1.00 0.00 C ATOM 232 CG GLU A 17 -10.278 2.571 -0.634 1.00 0.00 C ATOM 233 CD GLU A 17 -11.541 3.411 -0.619 1.00 0.00 C ATOM 234 OE1 GLU A 17 -11.946 3.857 0.475 1.00 0.00 O ATOM 235 OE2 GLU A 17 -12.124 3.624 -1.703 1.00 0.00 O ATOM 0 H GLU A 17 -9.344 0.336 1.756 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.738 1.794 -0.255 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.099 2.553 1.497 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.107 3.760 0.703 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.670 2.851 -1.494 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.545 1.522 -0.761 1.00 0.00 H new ATOM 242 N PHE A 18 -6.134 2.780 1.346 1.00 0.00 N ATOM 243 CA PHE A 18 -5.119 3.273 2.268 1.00 0.00 C ATOM 244 C PHE A 18 -5.408 4.715 2.675 1.00 0.00 C ATOM 245 O PHE A 18 -5.654 5.573 1.827 1.00 0.00 O ATOM 246 CB PHE A 18 -3.731 3.180 1.630 1.00 0.00 C ATOM 247 CG PHE A 18 -3.292 1.771 1.354 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.431 0.786 2.319 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.741 1.430 0.129 1.00 0.00 C ATOM 250 CE1 PHE A 18 -3.027 -0.511 2.068 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.335 0.134 -0.128 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.480 -0.838 0.842 1.00 0.00 C ATOM 0 H PHE A 18 -5.885 2.864 0.361 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.143 2.650 3.162 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.731 3.742 0.696 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.004 3.656 2.288 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.860 1.035 3.278 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.627 2.186 -0.634 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.139 -1.269 2.829 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.905 -0.118 -1.086 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.166 -1.852 0.643 1.00 0.00 H new ATOM 262 N ALA A 19 -5.376 4.974 3.978 1.00 0.00 N ATOM 263 CA ALA A 19 -5.633 6.312 4.498 1.00 0.00 C ATOM 264 C ALA A 19 -4.591 7.305 3.997 1.00 0.00 C ATOM 265 O ALA A 19 -3.501 6.932 3.563 1.00 0.00 O ATOM 266 CB ALA A 19 -5.657 6.291 6.020 1.00 0.00 C ATOM 0 H ALA A 19 -5.175 4.275 4.693 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.608 6.635 4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.850 7.296 6.395 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.444 5.619 6.362 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.694 5.943 6.394 1.00 0.00 H new ATOM 272 N PRO A 20 -4.930 8.602 4.058 1.00 0.00 N ATOM 273 CA PRO A 20 -4.036 9.676 3.614 1.00 0.00 C ATOM 274 C PRO A 20 -2.834 9.847 4.535 1.00 0.00 C ATOM 275 O PRO A 20 -1.762 10.269 4.101 1.00 0.00 O ATOM 276 CB PRO A 20 -4.926 10.920 3.660 1.00 0.00 C ATOM 277 CG PRO A 20 -5.973 10.599 4.671 1.00 0.00 C ATOM 278 CD PRO A 20 -6.213 9.118 4.564 1.00 0.00 C ATOM 0 HA PRO A 20 -3.613 9.474 2.630 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.356 11.804 3.947 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.367 11.128 2.685 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.643 10.869 5.674 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.888 11.158 4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.469 8.681 5.529 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.034 8.892 3.884 1.00 0.00 H new ATOM 286 N ARG A 21 -3.018 9.515 5.809 1.00 0.00 N ATOM 287 CA ARG A 21 -1.947 9.633 6.791 1.00 0.00 C ATOM 288 C ARG A 21 -0.853 8.601 6.531 1.00 0.00 C ATOM 289 O ARG A 21 0.304 8.802 6.899 1.00 0.00 O ATOM 290 CB ARG A 21 -2.503 9.457 8.206 1.00 0.00 C ATOM 291 CG ARG A 21 -3.225 8.136 8.417 1.00 0.00 C ATOM 292 CD ARG A 21 -3.324 7.784 9.893 1.00 0.00 C ATOM 293 NE ARG A 21 -4.169 6.616 10.122 1.00 0.00 N ATOM 294 CZ ARG A 21 -4.376 6.081 11.320 1.00 0.00 C ATOM 295 NH1 ARG A 21 -3.802 6.608 12.393 1.00 0.00 N ATOM 296 NH2 ARG A 21 -5.160 5.018 11.448 1.00 0.00 N ATOM 0 H ARG A 21 -3.898 9.162 6.185 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.512 10.628 6.699 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.684 9.532 8.921 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.190 10.275 8.422 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.225 8.194 7.988 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.697 7.343 7.887 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.326 7.592 10.288 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.726 8.635 10.442 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.626 6.187 9.317 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.200 7.426 12.299 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.963 6.195 13.312 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.605 4.610 10.626 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.318 4.609 12.369 1.00 0.00 H new ATOM 310 N LEU A 22 -1.229 7.497 5.894 1.00 0.00 N ATOM 311 CA LEU A 22 -0.281 6.433 5.585 1.00 0.00 C ATOM 312 C LEU A 22 0.815 6.935 4.649 1.00 0.00 C ATOM 313 O LEU A 22 0.597 7.850 3.853 1.00 0.00 O ATOM 314 CB LEU A 22 -1.006 5.246 4.948 1.00 0.00 C ATOM 315 CG LEU A 22 -1.897 4.425 5.881 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.695 3.400 5.091 1.00 0.00 C ATOM 317 CD2 LEU A 22 -1.062 3.743 6.954 1.00 0.00 C ATOM 0 H LEU A 22 -2.183 7.316 5.582 1.00 0.00 H new ATOM 0 HA LEU A 22 0.182 6.111 6.518 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.619 5.618 4.127 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.260 4.581 4.513 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.598 5.101 6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.323 2.825 5.771 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.323 3.911 4.362 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.011 2.728 4.573 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.713 3.164 7.608 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.337 3.079 6.483 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.537 4.497 7.540 1.00 0.00 H new ATOM 329 N THR A 23 1.995 6.329 4.748 1.00 0.00 N ATOM 330 CA THR A 23 3.124 6.714 3.911 1.00 0.00 C ATOM 331 C THR A 23 3.460 5.619 2.906 1.00 0.00 C ATOM 332 O THR A 23 2.917 4.517 2.969 1.00 0.00 O ATOM 333 CB THR A 23 4.373 7.019 4.759 1.00 0.00 C ATOM 334 OG1 THR A 23 4.396 6.180 5.918 1.00 0.00 O ATOM 335 CG2 THR A 23 4.396 8.479 5.184 1.00 0.00 C ATOM 0 H THR A 23 2.193 5.570 5.400 1.00 0.00 H new ATOM 0 HA THR A 23 2.829 7.616 3.376 1.00 0.00 H new ATOM 0 HB THR A 23 5.255 6.820 4.150 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.194 6.380 6.451 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.287 8.670 5.782 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.409 9.115 4.299 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.508 8.700 5.776 1.00 0.00 H new ATOM 343 N GLN A 24 4.360 5.930 1.978 1.00 0.00 N ATOM 344 CA GLN A 24 4.770 4.971 0.959 1.00 0.00 C ATOM 345 C GLN A 24 5.196 3.651 1.594 1.00 0.00 C ATOM 346 O GLN A 24 4.971 2.579 1.031 1.00 0.00 O ATOM 347 CB GLN A 24 5.915 5.542 0.122 1.00 0.00 C ATOM 348 CG GLN A 24 7.172 5.829 0.926 1.00 0.00 C ATOM 349 CD GLN A 24 8.045 6.891 0.286 1.00 0.00 C ATOM 350 OE1 GLN A 24 7.998 7.103 -0.926 1.00 0.00 O ATOM 351 NE2 GLN A 24 8.848 7.567 1.100 1.00 0.00 N ATOM 0 H GLN A 24 4.819 6.838 1.911 1.00 0.00 H new ATOM 0 HA GLN A 24 3.915 4.781 0.310 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.156 4.839 -0.676 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.581 6.463 -0.355 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.892 6.151 1.929 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.747 4.909 1.035 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.855 7.359 2.098 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.458 8.295 0.727 1.00 0.00 H new ATOM 360 N LEU A 25 5.814 3.737 2.767 1.00 0.00 N ATOM 361 CA LEU A 25 6.273 2.549 3.478 1.00 0.00 C ATOM 362 C LEU A 25 5.093 1.753 4.027 1.00 0.00 C ATOM 363 O LEU A 25 5.119 0.523 4.052 1.00 0.00 O ATOM 364 CB LEU A 25 7.211 2.945 4.620 1.00 0.00 C ATOM 365 CG LEU A 25 6.553 3.609 5.830 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.136 2.562 6.852 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.494 4.626 6.458 1.00 0.00 C ATOM 0 H LEU A 25 6.009 4.617 3.246 1.00 0.00 H new ATOM 0 HA LEU A 25 6.815 1.920 2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.733 2.051 4.961 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.966 3.624 4.224 1.00 0.00 H new ATOM 0 HG LEU A 25 5.659 4.133 5.492 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.670 3.053 7.706 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.425 1.872 6.397 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.014 2.010 7.186 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.009 5.088 7.318 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.407 4.126 6.782 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.742 5.394 5.725 1.00 0.00 H new ATOM 379 N ASP A 26 4.059 2.464 4.465 1.00 0.00 N ATOM 380 CA ASP A 26 2.868 1.823 5.010 1.00 0.00 C ATOM 381 C ASP A 26 2.166 0.984 3.946 1.00 0.00 C ATOM 382 O ASP A 26 1.785 -0.160 4.195 1.00 0.00 O ATOM 383 CB ASP A 26 1.905 2.876 5.562 1.00 0.00 C ATOM 384 CG ASP A 26 2.382 3.463 6.877 1.00 0.00 C ATOM 385 OD1 ASP A 26 2.685 2.680 7.800 1.00 0.00 O ATOM 386 OD2 ASP A 26 2.450 4.705 6.982 1.00 0.00 O ATOM 0 H ASP A 26 4.022 3.483 4.453 1.00 0.00 H new ATOM 0 HA ASP A 26 3.179 1.164 5.820 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.788 3.676 4.831 1.00 0.00 H new ATOM 0 HB3 ASP A 26 0.922 2.427 5.703 1.00 0.00 H new ATOM 391 N VAL A 27 1.998 1.560 2.760 1.00 0.00 N ATOM 392 CA VAL A 27 1.343 0.865 1.659 1.00 0.00 C ATOM 393 C VAL A 27 2.027 -0.465 1.364 1.00 0.00 C ATOM 394 O VAL A 27 1.375 -1.509 1.299 1.00 0.00 O ATOM 395 CB VAL A 27 1.338 1.722 0.378 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.686 0.965 -0.768 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.631 3.045 0.626 1.00 0.00 C ATOM 0 H VAL A 27 2.307 2.506 2.537 1.00 0.00 H new ATOM 0 HA VAL A 27 0.314 0.681 1.969 1.00 0.00 H new ATOM 0 HB VAL A 27 2.370 1.935 0.099 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.692 1.586 -1.664 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.241 0.046 -0.960 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.342 0.719 -0.503 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.637 3.638 -0.289 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.399 2.856 0.930 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.147 3.591 1.415 1.00 0.00 H new ATOM 407 N ASP A 28 3.343 -0.422 1.188 1.00 0.00 N ATOM 408 CA ASP A 28 4.116 -1.625 0.902 1.00 0.00 C ATOM 409 C ASP A 28 4.020 -2.620 2.055 1.00 0.00 C ATOM 410 O ASP A 28 4.014 -3.832 1.843 1.00 0.00 O ATOM 411 CB ASP A 28 5.580 -1.266 0.643 1.00 0.00 C ATOM 412 CG ASP A 28 5.875 -1.065 -0.831 1.00 0.00 C ATOM 413 OD1 ASP A 28 5.959 -2.074 -1.562 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.021 0.100 -1.254 1.00 0.00 O ATOM 0 H ASP A 28 3.897 0.433 1.238 1.00 0.00 H new ATOM 0 HA ASP A 28 3.700 -2.091 0.008 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.830 -0.356 1.188 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.220 -2.057 1.034 1.00 0.00 H new ATOM 419 N SER A 29 3.946 -2.098 3.276 1.00 0.00 N ATOM 420 CA SER A 29 3.856 -2.940 4.462 1.00 0.00 C ATOM 421 C SER A 29 2.682 -3.910 4.352 1.00 0.00 C ATOM 422 O SER A 29 2.840 -5.117 4.536 1.00 0.00 O ATOM 423 CB SER A 29 3.703 -2.077 5.715 1.00 0.00 C ATOM 424 OG SER A 29 4.278 -2.710 6.845 1.00 0.00 O ATOM 0 H SER A 29 3.947 -1.096 3.469 1.00 0.00 H new ATOM 0 HA SER A 29 4.777 -3.518 4.538 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.180 -1.110 5.554 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.646 -1.885 5.901 1.00 0.00 H new ATOM 0 HG SER A 29 4.168 -2.137 7.632 1.00 0.00 H new ATOM 430 N HIS A 30 1.505 -3.372 4.051 1.00 0.00 N ATOM 431 CA HIS A 30 0.304 -4.189 3.915 1.00 0.00 C ATOM 432 C HIS A 30 0.339 -4.995 2.621 1.00 0.00 C ATOM 433 O HIS A 30 -0.132 -6.132 2.572 1.00 0.00 O ATOM 434 CB HIS A 30 -0.944 -3.306 3.947 1.00 0.00 C ATOM 435 CG HIS A 30 -2.225 -4.076 3.847 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.168 -4.102 4.853 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.717 -4.850 2.851 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.184 -4.860 4.481 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.935 -5.325 3.270 1.00 0.00 N ATOM 0 H HIS A 30 1.357 -2.375 3.897 1.00 0.00 H new ATOM 0 HA HIS A 30 0.270 -4.884 4.754 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.947 -2.729 4.872 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.894 -2.591 3.126 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.240 -5.055 1.904 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.068 -5.065 5.067 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.548 -5.938 2.733 1.00 0.00 H new ATOM 447 N LEU A 31 0.898 -4.400 1.573 1.00 0.00 N ATOM 448 CA LEU A 31 0.995 -5.062 0.277 1.00 0.00 C ATOM 449 C LEU A 31 1.765 -6.374 0.391 1.00 0.00 C ATOM 450 O LEU A 31 1.556 -7.298 -0.392 1.00 0.00 O ATOM 451 CB LEU A 31 1.676 -4.144 -0.739 1.00 0.00 C ATOM 452 CG LEU A 31 0.795 -3.062 -1.363 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.606 -2.195 -2.312 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.386 -3.689 -2.089 1.00 0.00 C ATOM 0 H LEU A 31 1.291 -3.459 1.596 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.016 -5.284 -0.065 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.521 -3.659 -0.251 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.082 -4.761 -1.541 1.00 0.00 H new ATOM 0 HG LEU A 31 0.410 -2.429 -0.564 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.962 -1.430 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.418 -1.717 -1.764 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.020 -2.815 -3.107 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.002 -2.904 -2.527 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.021 -4.346 -2.878 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.982 -4.267 -1.383 1.00 0.00 H new ATOM 466 N ALA A 32 2.656 -6.447 1.376 1.00 0.00 N ATOM 467 CA ALA A 32 3.454 -7.646 1.595 1.00 0.00 C ATOM 468 C ALA A 32 2.681 -8.679 2.410 1.00 0.00 C ATOM 469 O ALA A 32 2.740 -9.875 2.127 1.00 0.00 O ATOM 470 CB ALA A 32 4.759 -7.291 2.293 1.00 0.00 C ATOM 0 H ALA A 32 2.842 -5.690 2.034 1.00 0.00 H new ATOM 0 HA ALA A 32 3.681 -8.084 0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.345 -8.196 2.450 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.325 -6.595 1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.542 -6.827 3.255 1.00 0.00 H new ATOM 476 N GLN A 33 1.959 -8.208 3.420 1.00 0.00 N ATOM 477 CA GLN A 33 1.176 -9.092 4.276 1.00 0.00 C ATOM 478 C GLN A 33 -0.053 -9.614 3.539 1.00 0.00 C ATOM 479 O GLN A 33 -0.512 -10.715 3.840 1.00 0.00 O ATOM 480 CB GLN A 33 0.748 -8.358 5.548 1.00 0.00 C ATOM 481 CG GLN A 33 1.916 -7.855 6.381 1.00 0.00 C ATOM 482 CD GLN A 33 1.487 -7.360 7.748 1.00 0.00 C ATOM 483 OE1 GLN A 33 0.664 -7.984 8.418 1.00 0.00 O ATOM 484 NE2 GLN A 33 2.043 -6.230 8.171 1.00 0.00 N ATOM 0 H GLN A 33 1.899 -7.220 3.666 1.00 0.00 H new ATOM 0 HA GLN A 33 1.803 -9.941 4.548 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.116 -7.513 5.275 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.140 -9.027 6.157 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.644 -8.657 6.501 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.417 -7.048 5.847 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.721 -5.744 7.584 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.792 -5.848 9.083 1.00 0.00 H new ATOM 493 N CYS A 34 -0.552 -8.824 2.601 1.00 0.00 N ATOM 494 CA CYS A 34 -1.723 -9.217 1.835 1.00 0.00 C ATOM 495 C CYS A 34 -1.334 -10.394 0.936 1.00 0.00 C ATOM 496 O CYS A 34 -1.948 -11.463 0.957 1.00 0.00 O ATOM 497 CB CYS A 34 -2.292 -8.049 1.029 1.00 0.00 C ATOM 498 SG CYS A 34 -4.105 -8.227 0.862 1.00 0.00 S ATOM 0 H CYS A 34 -0.167 -7.913 2.353 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.518 -9.524 2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.055 -7.106 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.829 -8.018 0.043 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.676 -7.081 1.087 1.00 0.00 H new ATOM 503 N LEU A 35 -0.294 -10.173 0.141 1.00 0.00 N ATOM 504 CA LEU A 35 0.199 -11.196 -0.774 1.00 0.00 C ATOM 505 C LEU A 35 0.756 -12.391 -0.008 1.00 0.00 C ATOM 506 O LEU A 35 0.741 -13.519 -0.500 1.00 0.00 O ATOM 507 CB LEU A 35 1.281 -10.613 -1.687 1.00 0.00 C ATOM 508 CG LEU A 35 2.707 -10.638 -1.138 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.403 -11.936 -1.515 1.00 0.00 C ATOM 510 CD2 LEU A 35 3.496 -9.439 -1.648 1.00 0.00 C ATOM 0 H LEU A 35 0.224 -9.295 0.111 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.639 -11.537 -1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.266 -11.160 -2.630 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.019 -9.580 -1.914 1.00 0.00 H new ATOM 0 HG LEU A 35 2.658 -10.580 -0.051 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.417 -11.935 -1.115 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.850 -12.779 -1.100 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.441 -12.026 -2.601 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.509 -9.473 -1.247 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.536 -9.466 -2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.009 -8.519 -1.325 1.00 0.00 H new