USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 15 CYS SG : rot 77:sc= -0.951 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -0.231 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.08 K(o=-1.5,f=-4.6) USER MOD Set 1.4: A 32 GLN :FLIP amide:sc= 0.557 F(o=-2.9,f=-1.5) USER MOD Set 1.5: A 35 HIS : no HE2:sc= 0.203 K(o=-1.5,f=-3.9) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -151:sc= -0.104 (180deg=-0.655) USER MOD Set 2.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0263 X(o=-0.026,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0305 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.435 K(o=-0.44,f=-1.6) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -10.139 -10.721 3.422 1.00 0.00 N ATOM 103 CA LYS A 11 -11.035 -9.578 3.293 1.00 0.00 C ATOM 104 C LYS A 11 -10.905 -8.938 1.915 1.00 0.00 C ATOM 105 O LYS A 11 -9.910 -9.117 1.212 1.00 0.00 O ATOM 106 CB LYS A 11 -10.734 -8.543 4.378 1.00 0.00 C ATOM 107 CG LYS A 11 -11.529 -8.752 5.656 1.00 0.00 C ATOM 108 CD LYS A 11 -11.047 -9.975 6.418 1.00 0.00 C ATOM 109 CE LYS A 11 -11.250 -9.814 7.917 1.00 0.00 C ATOM 110 NZ LYS A 11 -10.442 -8.691 8.469 1.00 0.00 N ATOM 0 HA LYS A 11 -12.058 -9.935 3.414 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.670 -8.574 4.613 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.945 -7.548 3.987 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.440 -7.869 6.289 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.586 -8.866 5.414 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.584 -10.857 6.070 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.990 -10.142 6.209 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.306 -9.638 8.124 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.977 -10.740 8.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.203 -8.890 9.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.567 -8.588 7.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.991 -7.809 8.415 1.00 0.00 H new ATOM 124 N PRO A 12 -11.933 -8.173 1.517 1.00 0.00 N ATOM 125 CA PRO A 12 -11.955 -7.489 0.221 1.00 0.00 C ATOM 126 C PRO A 12 -10.949 -6.346 0.151 1.00 0.00 C ATOM 127 O PRO A 12 -10.844 -5.660 -0.866 1.00 0.00 O ATOM 128 CB PRO A 12 -13.385 -6.950 0.129 1.00 0.00 C ATOM 129 CG PRO A 12 -13.828 -6.808 1.544 1.00 0.00 C ATOM 130 CD PRO A 12 -13.151 -7.916 2.303 1.00 0.00 C ATOM 0 HA PRO A 12 -11.683 -8.156 -0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.415 -5.994 -0.393 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -14.031 -7.634 -0.421 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.549 -5.833 1.944 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.912 -6.886 1.623 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.915 -7.617 3.324 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.782 -8.802 2.368 1.00 0.00 H new ATOM 138 N TYR A 13 -10.212 -6.146 1.237 1.00 0.00 N ATOM 139 CA TYR A 13 -9.215 -5.084 1.299 1.00 0.00 C ATOM 140 C TYR A 13 -7.931 -5.579 1.957 1.00 0.00 C ATOM 141 O TYR A 13 -7.964 -6.190 3.025 1.00 0.00 O ATOM 142 CB TYR A 13 -9.766 -3.883 2.071 1.00 0.00 C ATOM 143 CG TYR A 13 -11.170 -3.496 1.667 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.405 -2.773 0.504 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.263 -3.855 2.447 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.687 -2.416 0.131 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.548 -3.504 2.081 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.754 -2.784 0.923 1.00 0.00 C ATOM 149 OH TYR A 13 -15.033 -2.432 0.554 1.00 0.00 O ATOM 0 H TYR A 13 -10.286 -6.705 2.087 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.984 -4.778 0.279 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.753 -4.110 3.137 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.105 -3.030 1.919 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.571 -2.485 -0.119 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.105 -4.418 3.355 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.852 -1.852 -0.775 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.386 -3.792 2.698 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.670 -2.769 1.219 1.00 0.00 H new ATOM 159 N GLU A 14 -6.801 -5.311 1.311 1.00 0.00 N ATOM 160 CA GLU A 14 -5.505 -5.730 1.832 1.00 0.00 C ATOM 161 C GLU A 14 -4.394 -4.812 1.330 1.00 0.00 C ATOM 162 O GLU A 14 -4.488 -4.242 0.242 1.00 0.00 O ATOM 163 CB GLU A 14 -5.210 -7.175 1.426 1.00 0.00 C ATOM 164 CG GLU A 14 -4.215 -7.873 2.339 1.00 0.00 C ATOM 165 CD GLU A 14 -3.963 -9.312 1.935 1.00 0.00 C ATOM 166 OE1 GLU A 14 -4.841 -10.163 2.187 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.886 -9.587 1.366 1.00 0.00 O ATOM 0 H GLU A 14 -6.757 -4.806 0.426 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.542 -5.666 2.920 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.143 -7.739 1.420 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.824 -7.186 0.407 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.272 -7.326 2.328 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.587 -7.847 3.363 1.00 0.00 H new ATOM 174 N CYS A 15 -3.342 -4.673 2.130 1.00 0.00 N ATOM 175 CA CYS A 15 -2.213 -3.825 1.769 1.00 0.00 C ATOM 176 C CYS A 15 -1.139 -4.629 1.041 1.00 0.00 C ATOM 177 O CYS A 15 -0.367 -5.360 1.662 1.00 0.00 O ATOM 178 CB CYS A 15 -1.618 -3.173 3.019 1.00 0.00 C ATOM 179 SG CYS A 15 -0.453 -1.817 2.668 1.00 0.00 S ATOM 0 H CYS A 15 -3.248 -5.137 3.033 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.576 -3.046 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.430 -2.789 3.637 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.105 -3.936 3.604 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.117 -0.749 2.339 1.00 0.00 H new ATOM 184 N LYS A 16 -1.097 -4.489 -0.279 1.00 0.00 N ATOM 185 CA LYS A 16 -0.118 -5.200 -1.094 1.00 0.00 C ATOM 186 C LYS A 16 1.300 -4.754 -0.752 1.00 0.00 C ATOM 187 O LYS A 16 2.273 -5.410 -1.124 1.00 0.00 O ATOM 188 CB LYS A 16 -0.394 -4.965 -2.580 1.00 0.00 C ATOM 189 CG LYS A 16 -1.596 -5.730 -3.104 1.00 0.00 C ATOM 190 CD LYS A 16 -1.630 -5.744 -4.623 1.00 0.00 C ATOM 191 CE LYS A 16 -3.027 -6.039 -5.147 1.00 0.00 C ATOM 192 NZ LYS A 16 -3.440 -7.442 -4.869 1.00 0.00 N ATOM 0 H LYS A 16 -1.730 -3.889 -0.808 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.207 -6.265 -0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.551 -3.899 -2.748 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.487 -5.252 -3.154 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.568 -6.754 -2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.511 -5.277 -2.723 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.293 -4.780 -5.004 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.934 -6.495 -4.997 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.739 -5.353 -4.688 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.057 -5.858 -6.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.398 -7.602 -5.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.775 -8.097 -5.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.436 -7.608 -3.842 1.00 0.00 H new ATOM 206 N GLU A 17 1.410 -3.636 -0.042 1.00 0.00 N ATOM 207 CA GLU A 17 2.710 -3.104 0.349 1.00 0.00 C ATOM 208 C GLU A 17 3.392 -4.023 1.358 1.00 0.00 C ATOM 209 O GLU A 17 4.492 -4.522 1.116 1.00 0.00 O ATOM 210 CB GLU A 17 2.555 -1.702 0.943 1.00 0.00 C ATOM 211 CG GLU A 17 1.798 -0.740 0.043 1.00 0.00 C ATOM 212 CD GLU A 17 2.081 0.713 0.374 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.263 1.055 0.584 1.00 0.00 O ATOM 214 OE2 GLU A 17 1.119 1.507 0.422 1.00 0.00 O ATOM 0 H GLU A 17 0.615 -3.081 0.274 1.00 0.00 H new ATOM 0 HA GLU A 17 3.333 -3.046 -0.543 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.036 -1.777 1.899 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.544 -1.292 1.148 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.068 -0.931 -0.996 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.728 -0.928 0.134 1.00 0.00 H new ATOM 221 N CYS A 18 2.733 -4.242 2.490 1.00 0.00 N ATOM 222 CA CYS A 18 3.274 -5.100 3.538 1.00 0.00 C ATOM 223 C CYS A 18 2.446 -6.374 3.679 1.00 0.00 C ATOM 224 O CYS A 18 2.991 -7.471 3.797 1.00 0.00 O ATOM 225 CB CYS A 18 3.310 -4.351 4.871 1.00 0.00 C ATOM 226 SG CYS A 18 1.692 -3.706 5.405 1.00 0.00 S ATOM 0 H CYS A 18 1.822 -3.837 2.706 1.00 0.00 H new ATOM 0 HA CYS A 18 4.290 -5.378 3.258 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.695 -5.020 5.641 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.012 -3.521 4.790 1.00 0.00 H new ATOM 0 HG CYS A 18 1.118 -3.096 4.411 1.00 0.00 H new ATOM 231 N GLY A 19 1.126 -6.220 3.666 1.00 0.00 N ATOM 232 CA GLY A 19 0.244 -7.366 3.793 1.00 0.00 C ATOM 233 C GLY A 19 -0.655 -7.273 5.010 1.00 0.00 C ATOM 234 O GLY A 19 -0.520 -8.054 5.952 1.00 0.00 O ATOM 0 H GLY A 19 0.651 -5.322 3.570 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.371 -7.449 2.897 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.842 -8.276 3.855 1.00 0.00 H new ATOM 238 N LYS A 20 -1.575 -6.314 4.992 1.00 0.00 N ATOM 239 CA LYS A 20 -2.500 -6.120 6.102 1.00 0.00 C ATOM 240 C LYS A 20 -3.923 -5.910 5.594 1.00 0.00 C ATOM 241 O LYS A 20 -4.183 -5.000 4.807 1.00 0.00 O ATOM 242 CB LYS A 20 -2.068 -4.922 6.950 1.00 0.00 C ATOM 243 CG LYS A 20 -2.611 -4.953 8.368 1.00 0.00 C ATOM 244 CD LYS A 20 -1.673 -4.257 9.340 1.00 0.00 C ATOM 245 CE LYS A 20 -2.029 -4.577 10.784 1.00 0.00 C ATOM 246 NZ LYS A 20 -1.492 -5.900 11.208 1.00 0.00 N ATOM 0 H LYS A 20 -1.700 -5.659 4.220 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.482 -7.019 6.718 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.979 -4.888 6.988 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.399 -4.005 6.463 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.588 -4.470 8.395 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.758 -5.987 8.680 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.647 -4.565 9.140 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.719 -3.179 9.183 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.634 -3.799 11.437 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.113 -4.571 10.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.756 -6.081 12.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.889 -6.646 10.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.456 -5.898 11.121 1.00 0.00 H new ATOM 260 N ALA A 21 -4.840 -6.757 6.050 1.00 0.00 N ATOM 261 CA ALA A 21 -6.237 -6.662 5.644 1.00 0.00 C ATOM 262 C ALA A 21 -7.069 -5.948 6.704 1.00 0.00 C ATOM 263 O ALA A 21 -6.830 -6.102 7.902 1.00 0.00 O ATOM 264 CB ALA A 21 -6.803 -8.047 5.370 1.00 0.00 C ATOM 0 H ALA A 21 -4.641 -7.517 6.701 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.284 -6.075 4.727 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.847 -7.960 5.068 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.232 -8.522 4.572 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.736 -8.653 6.274 1.00 0.00 H new ATOM 270 N PHE A 22 -8.047 -5.168 6.256 1.00 0.00 N ATOM 271 CA PHE A 22 -8.914 -4.429 7.167 1.00 0.00 C ATOM 272 C PHE A 22 -10.379 -4.581 6.766 1.00 0.00 C ATOM 273 O PHE A 22 -10.720 -4.520 5.585 1.00 0.00 O ATOM 274 CB PHE A 22 -8.529 -2.949 7.183 1.00 0.00 C ATOM 275 CG PHE A 22 -7.085 -2.709 7.520 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.100 -2.866 6.559 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.713 -2.326 8.799 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.770 -2.645 6.866 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.385 -2.104 9.112 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.412 -2.265 8.145 1.00 0.00 C ATOM 0 H PHE A 22 -8.259 -5.031 5.268 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.784 -4.842 8.168 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.743 -2.516 6.206 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.154 -2.427 7.907 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.374 -3.165 5.558 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.469 -2.200 9.560 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.012 -2.769 6.107 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.108 -1.805 10.112 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.374 -2.094 8.388 1.00 0.00 H new ATOM 290 N SER A 23 -11.240 -4.779 7.759 1.00 0.00 N ATOM 291 CA SER A 23 -12.667 -4.944 7.511 1.00 0.00 C ATOM 292 C SER A 23 -13.201 -3.812 6.639 1.00 0.00 C ATOM 293 O SER A 23 -13.915 -4.050 5.665 1.00 0.00 O ATOM 294 CB SER A 23 -13.434 -4.988 8.834 1.00 0.00 C ATOM 295 OG SER A 23 -13.477 -6.306 9.355 1.00 0.00 O ATOM 0 H SER A 23 -10.974 -4.829 8.742 1.00 0.00 H new ATOM 0 HA SER A 23 -12.812 -5.886 6.983 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.959 -4.324 9.556 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.449 -4.620 8.682 1.00 0.00 H new ATOM 0 HG SER A 23 -13.971 -6.307 10.201 1.00 0.00 H new ATOM 301 N GLN A 24 -12.850 -2.581 6.996 1.00 0.00 N ATOM 302 CA GLN A 24 -13.294 -1.412 6.246 1.00 0.00 C ATOM 303 C GLN A 24 -12.141 -0.801 5.457 1.00 0.00 C ATOM 304 O GLN A 24 -10.974 -0.975 5.807 1.00 0.00 O ATOM 305 CB GLN A 24 -13.889 -0.369 7.193 1.00 0.00 C ATOM 306 CG GLN A 24 -15.383 -0.535 7.421 1.00 0.00 C ATOM 307 CD GLN A 24 -16.214 0.102 6.325 1.00 0.00 C ATOM 308 OE1 GLN A 24 -16.900 -0.587 5.569 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.158 1.426 6.232 1.00 0.00 N ATOM 0 H GLN A 24 -12.260 -2.367 7.800 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.061 -1.733 5.542 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -13.375 -0.427 8.152 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.700 0.626 6.789 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -15.622 -1.597 7.482 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -15.652 -0.092 8.380 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -15.577 1.959 6.879 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -16.696 1.910 5.514 1.00 0.00 H new ATOM 318 N THR A 25 -12.476 -0.085 4.388 1.00 0.00 N ATOM 319 CA THR A 25 -11.469 0.551 3.548 1.00 0.00 C ATOM 320 C THR A 25 -10.678 1.592 4.331 1.00 0.00 C ATOM 321 O THR A 25 -9.446 1.575 4.339 1.00 0.00 O ATOM 322 CB THR A 25 -12.108 1.225 2.319 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.158 2.106 2.734 1.00 0.00 O ATOM 324 CG2 THR A 25 -12.662 0.185 1.358 1.00 0.00 C ATOM 0 H THR A 25 -13.437 0.069 4.084 1.00 0.00 H new ATOM 0 HA THR A 25 -10.794 -0.236 3.212 1.00 0.00 H new ATOM 0 HB THR A 25 -11.336 1.797 1.804 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.558 2.532 1.947 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.108 0.685 0.498 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.855 -0.465 1.021 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.421 -0.411 1.865 1.00 0.00 H new ATOM 332 N THR A 26 -11.392 2.499 4.990 1.00 0.00 N ATOM 333 CA THR A 26 -10.756 3.549 5.776 1.00 0.00 C ATOM 334 C THR A 26 -9.631 2.986 6.637 1.00 0.00 C ATOM 335 O THR A 26 -8.525 3.526 6.662 1.00 0.00 O ATOM 336 CB THR A 26 -11.773 4.266 6.684 1.00 0.00 C ATOM 337 OG1 THR A 26 -12.543 3.302 7.412 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.701 5.150 5.865 1.00 0.00 C ATOM 0 H THR A 26 -12.412 2.528 4.995 1.00 0.00 H new ATOM 0 HA THR A 26 -10.343 4.268 5.068 1.00 0.00 H new ATOM 0 HB THR A 26 -11.223 4.895 7.384 1.00 0.00 H new ATOM 0 HG1 THR A 26 -13.186 3.765 7.988 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.410 5.646 6.528 1.00 0.00 H new ATOM 0 HG22 THR A 26 -12.115 5.900 5.335 1.00 0.00 H new ATOM 0 HG23 THR A 26 -13.244 4.538 5.145 1.00 0.00 H new ATOM 346 N HIS A 27 -9.920 1.897 7.343 1.00 0.00 N ATOM 347 CA HIS A 27 -8.932 1.260 8.205 1.00 0.00 C ATOM 348 C HIS A 27 -7.644 0.976 7.438 1.00 0.00 C ATOM 349 O HIS A 27 -6.554 0.976 8.012 1.00 0.00 O ATOM 350 CB HIS A 27 -9.491 -0.040 8.784 1.00 0.00 C ATOM 351 CG HIS A 27 -10.441 0.171 9.922 1.00 0.00 C ATOM 352 ND1 HIS A 27 -11.670 -0.450 10.002 1.00 0.00 N ATOM 353 CD2 HIS A 27 -10.336 0.938 11.033 1.00 0.00 C ATOM 354 CE1 HIS A 27 -12.280 -0.072 11.111 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.492 0.769 11.755 1.00 0.00 N ATOM 0 H HIS A 27 -10.831 1.438 7.335 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.704 1.945 9.022 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.001 -0.591 7.993 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.663 -0.663 9.123 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.499 1.566 11.301 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.258 -0.396 11.436 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.707 1.220 12.644 1.00 0.00 H new ATOM 363 N LEU A 28 -7.776 0.735 6.138 1.00 0.00 N ATOM 364 CA LEU A 28 -6.623 0.450 5.292 1.00 0.00 C ATOM 365 C LEU A 28 -5.938 1.739 4.851 1.00 0.00 C ATOM 366 O LEU A 28 -4.741 1.751 4.561 1.00 0.00 O ATOM 367 CB LEU A 28 -7.053 -0.358 4.066 1.00 0.00 C ATOM 368 CG LEU A 28 -6.048 -0.418 2.915 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.727 -1.003 3.390 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.609 -1.231 1.758 1.00 0.00 C ATOM 0 H LEU A 28 -8.670 0.731 5.647 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.912 -0.136 5.875 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.270 -1.377 4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.984 0.063 3.687 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.866 0.598 2.564 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.024 -1.038 2.558 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.318 -0.379 4.185 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.891 -2.012 3.769 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.880 -1.263 0.948 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.821 -2.246 2.095 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.529 -0.768 1.400 1.00 0.00 H new ATOM 382 N ILE A 29 -6.705 2.824 4.804 1.00 0.00 N ATOM 383 CA ILE A 29 -6.171 4.119 4.401 1.00 0.00 C ATOM 384 C ILE A 29 -5.283 4.710 5.491 1.00 0.00 C ATOM 385 O ILE A 29 -4.196 5.214 5.213 1.00 0.00 O ATOM 386 CB ILE A 29 -7.299 5.116 4.076 1.00 0.00 C ATOM 387 CG1 ILE A 29 -8.376 4.441 3.225 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.737 6.336 3.361 1.00 0.00 C ATOM 389 CD1 ILE A 29 -7.870 3.955 1.885 1.00 0.00 C ATOM 0 H ILE A 29 -7.697 2.831 5.040 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.577 3.950 3.503 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.755 5.445 5.010 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.787 3.596 3.777 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -9.193 5.144 3.063 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.546 7.032 3.138 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.003 6.826 4.000 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.259 6.025 2.432 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.687 3.487 1.335 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.485 4.799 1.313 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.073 3.228 2.039 1.00 0.00 H new ATOM 401 N GLN A 30 -5.755 4.644 6.732 1.00 0.00 N ATOM 402 CA GLN A 30 -5.003 5.172 7.864 1.00 0.00 C ATOM 403 C GLN A 30 -3.636 4.504 7.968 1.00 0.00 C ATOM 404 O GLN A 30 -2.610 5.179 8.069 1.00 0.00 O ATOM 405 CB GLN A 30 -5.784 4.966 9.163 1.00 0.00 C ATOM 406 CG GLN A 30 -5.480 3.647 9.854 1.00 0.00 C ATOM 407 CD GLN A 30 -6.179 3.514 11.192 1.00 0.00 C ATOM 408 OE1 GLN A 30 -6.329 4.491 11.927 1.00 0.00 O ATOM 409 NE2 GLN A 30 -6.613 2.301 11.516 1.00 0.00 N ATOM 0 H GLN A 30 -6.654 4.230 6.979 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.855 6.240 7.703 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.558 5.785 9.846 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.851 5.016 8.947 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.783 2.824 9.207 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.404 3.558 10.000 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.467 1.520 10.877 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.092 2.151 12.404 1.00 0.00 H new ATOM 418 N HIS A 31 -3.628 3.175 7.944 1.00 0.00 N ATOM 419 CA HIS A 31 -2.386 2.416 8.036 1.00 0.00 C ATOM 420 C HIS A 31 -1.353 2.943 7.044 1.00 0.00 C ATOM 421 O HIS A 31 -0.200 3.180 7.403 1.00 0.00 O ATOM 422 CB HIS A 31 -2.650 0.933 7.775 1.00 0.00 C ATOM 423 CG HIS A 31 -1.451 0.191 7.270 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.432 -0.242 8.092 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.112 -0.196 6.018 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.483 -0.861 7.367 1.00 0.00 C ATOM 427 NE2 HIS A 31 0.094 -0.847 6.105 1.00 0.00 N ATOM 0 H HIS A 31 -4.468 2.602 7.862 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.990 2.535 9.044 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.994 0.466 8.698 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.458 0.838 7.049 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.684 -0.025 5.118 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.394 -1.303 7.743 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.606 -1.254 5.322 1.00 0.00 H new ATOM 435 N GLN A 32 -1.775 3.123 5.797 1.00 0.00 N ATOM 436 CA GLN A 32 -0.885 3.620 4.754 1.00 0.00 C ATOM 437 C GLN A 32 0.069 4.673 5.309 1.00 0.00 C ATOM 438 O GLN A 32 1.184 4.837 4.814 1.00 0.00 O ATOM 439 CB GLN A 32 -1.697 4.209 3.599 1.00 0.00 C ATOM 440 CG GLN A 32 -2.506 3.174 2.835 1.00 0.00 C ATOM 441 CD GLN A 32 -1.675 2.419 1.817 1.00 0.00 C ATOM 442 OE1 GLN A 32 -1.892 1.112 1.727 1.00 0.00 O flip ATOM 443 NE2 GLN A 32 -0.847 3.004 1.118 1.00 0.00 N flip ATOM 0 H GLN A 32 -2.727 2.932 5.484 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.296 2.781 4.384 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.373 4.969 3.991 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.019 4.711 2.908 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.941 2.466 3.540 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.334 3.668 2.327 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.713 4.010 1.220 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.295 2.483 0.437 1.00 0.00 H new ATOM 452 N ARG A 33 -0.377 5.384 6.339 1.00 0.00 N ATOM 453 CA ARG A 33 0.436 6.423 6.960 1.00 0.00 C ATOM 454 C ARG A 33 1.826 5.892 7.303 1.00 0.00 C ATOM 455 O ARG A 33 2.836 6.528 7.001 1.00 0.00 O ATOM 456 CB ARG A 33 -0.247 6.948 8.225 1.00 0.00 C ATOM 457 CG ARG A 33 -1.347 7.959 7.947 1.00 0.00 C ATOM 458 CD ARG A 33 -2.210 8.194 9.177 1.00 0.00 C ATOM 459 NE ARG A 33 -1.528 9.010 10.177 1.00 0.00 N ATOM 460 CZ ARG A 33 -1.857 9.022 11.464 1.00 0.00 C ATOM 461 NH1 ARG A 33 -2.853 8.266 11.904 1.00 0.00 N ATOM 462 NH2 ARG A 33 -1.188 9.792 12.314 1.00 0.00 N ATOM 0 H ARG A 33 -1.297 5.260 6.761 1.00 0.00 H new ATOM 0 HA ARG A 33 0.543 7.241 6.247 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.668 6.107 8.776 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.503 7.407 8.869 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.904 8.902 7.626 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.970 7.604 7.126 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.137 8.684 8.881 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.483 7.235 9.617 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.757 9.603 9.871 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.369 7.673 11.254 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.103 8.277 12.893 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.421 10.375 11.979 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.441 9.801 13.302 1.00 0.00 H new ATOM 476 N VAL A 34 1.869 4.724 7.935 1.00 0.00 N ATOM 477 CA VAL A 34 3.133 4.108 8.319 1.00 0.00 C ATOM 478 C VAL A 34 4.065 3.975 7.120 1.00 0.00 C ATOM 479 O VAL A 34 5.286 3.916 7.272 1.00 0.00 O ATOM 480 CB VAL A 34 2.914 2.716 8.941 1.00 0.00 C ATOM 481 CG1 VAL A 34 2.185 2.834 10.270 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.147 1.819 7.981 1.00 0.00 C ATOM 0 H VAL A 34 1.042 4.185 8.192 1.00 0.00 H new ATOM 0 HA VAL A 34 3.591 4.761 9.062 1.00 0.00 H new ATOM 0 HB VAL A 34 3.888 2.263 9.127 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.039 1.841 10.694 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.777 3.439 10.957 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.216 3.307 10.113 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.001 0.839 8.436 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.177 2.266 7.762 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.713 1.708 7.056 1.00 0.00 H new ATOM 492 N HIS A 35 3.482 3.930 5.926 1.00 0.00 N ATOM 493 CA HIS A 35 4.261 3.806 4.699 1.00 0.00 C ATOM 494 C HIS A 35 4.713 5.175 4.201 1.00 0.00 C ATOM 495 O HIS A 35 5.789 5.313 3.618 1.00 0.00 O ATOM 496 CB HIS A 35 3.440 3.102 3.618 1.00 0.00 C ATOM 497 CG HIS A 35 3.193 1.652 3.902 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.188 0.782 4.295 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.055 0.922 3.850 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.673 -0.421 4.471 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.380 -0.364 4.207 1.00 0.00 N ATOM 0 H HIS A 35 2.473 3.978 5.782 1.00 0.00 H new ATOM 0 HA HIS A 35 5.146 3.209 4.919 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.482 3.611 3.512 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.957 3.194 2.663 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.169 1.029 4.429 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.074 1.283 3.578 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.217 -1.302 4.779 1.00 0.00 H new