USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=10 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 27 HIS : no HD1:sc= -1.88! C(o=-4.2!,f=-4.9!) USER MOD Set 1.2: A 30 GLN :FLIP amide:sc= -2.36 F(o=-5.3!,f=-4.2) USER MOD Set 2.1: A 15 CYS SG : rot 178:sc= -2.41 USER MOD Set 2.2: A 18 CYS SG : rot -123:sc= -1.28 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -0.208 K(o=-9.4,f=-14) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -5.55! C(o=-9.4!,f=-15!) USER MOD Single : A 11 LYS NZ :NH3+ -123:sc= -4.29! (180deg=-9.19!) 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+ 169:sc= 0 (180deg=-0.054) USER MOD Single : A 23 SER OG : rot 180:sc=-0.00177 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.24 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -1.34 K(o=-1.3,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -9.423 -10.990 2.842 1.00 0.00 N ATOM 103 CA LYS A 11 -10.380 -9.890 2.835 1.00 0.00 C ATOM 104 C LYS A 11 -10.294 -9.102 1.532 1.00 0.00 C ATOM 105 O LYS A 11 -9.270 -9.097 0.848 1.00 0.00 O ATOM 106 CB LYS A 11 -10.128 -8.960 4.024 1.00 0.00 C ATOM 107 CG LYS A 11 -10.560 -9.545 5.357 1.00 0.00 C ATOM 108 CD LYS A 11 -12.074 -9.607 5.475 1.00 0.00 C ATOM 109 CE LYS A 11 -12.656 -8.264 5.888 1.00 0.00 C ATOM 110 NZ LYS A 11 -12.413 -7.975 7.329 1.00 0.00 N ATOM 0 HA LYS A 11 -11.381 -10.312 2.918 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.065 -8.722 4.069 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.658 -8.022 3.860 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.144 -10.547 5.468 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.155 -8.941 6.169 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -12.502 -9.912 4.520 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.352 -10.366 6.206 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.215 -7.474 5.280 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.728 -8.257 5.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.321 -7.808 7.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.933 -8.786 7.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.815 -7.129 7.417 1.00 0.00 H new ATOM 124 N PRO A 12 -11.392 -8.418 1.180 1.00 0.00 N ATOM 125 CA PRO A 12 -11.464 -7.612 -0.043 1.00 0.00 C ATOM 126 C PRO A 12 -10.592 -6.364 0.034 1.00 0.00 C ATOM 127 O PRO A 12 -10.542 -5.571 -0.907 1.00 0.00 O ATOM 128 CB PRO A 12 -12.944 -7.227 -0.127 1.00 0.00 C ATOM 129 CG PRO A 12 -13.429 -7.280 1.280 1.00 0.00 C ATOM 130 CD PRO A 12 -12.648 -8.378 1.947 1.00 0.00 C ATOM 0 HA PRO A 12 -11.102 -8.158 -0.914 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.071 -6.231 -0.552 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.497 -7.918 -0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.270 -6.327 1.784 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.499 -7.485 1.316 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.469 -8.161 3.000 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.176 -9.331 1.903 1.00 0.00 H new ATOM 138 N TYR A 13 -9.907 -6.194 1.159 1.00 0.00 N ATOM 139 CA TYR A 13 -9.039 -5.040 1.359 1.00 0.00 C ATOM 140 C TYR A 13 -7.767 -5.438 2.102 1.00 0.00 C ATOM 141 O TYR A 13 -7.811 -5.803 3.276 1.00 0.00 O ATOM 142 CB TYR A 13 -9.776 -3.949 2.136 1.00 0.00 C ATOM 143 CG TYR A 13 -11.174 -3.681 1.624 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.379 -3.038 0.410 1.00 0.00 C ATOM 145 CD2 TYR A 13 -12.289 -4.071 2.356 1.00 0.00 C ATOM 146 CE1 TYR A 13 -12.654 -2.791 -0.061 1.00 0.00 C ATOM 147 CE2 TYR A 13 -13.568 -3.829 1.892 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.745 -3.189 0.684 1.00 0.00 C ATOM 149 OH TYR A 13 -15.017 -2.945 0.218 1.00 0.00 O ATOM 0 H TYR A 13 -9.936 -6.841 1.947 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.760 -4.653 0.379 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.831 -4.237 3.186 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.197 -3.026 2.088 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.527 -2.726 -0.176 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -12.154 -4.572 3.303 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.796 -2.289 -1.007 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.424 -4.140 2.473 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.672 -3.289 0.860 1.00 0.00 H new ATOM 159 N GLU A 14 -6.636 -5.364 1.408 1.00 0.00 N ATOM 160 CA GLU A 14 -5.351 -5.716 2.002 1.00 0.00 C ATOM 161 C GLU A 14 -4.259 -4.753 1.546 1.00 0.00 C ATOM 162 O GLU A 14 -4.131 -4.459 0.357 1.00 0.00 O ATOM 163 CB GLU A 14 -4.969 -7.151 1.631 1.00 0.00 C ATOM 164 CG GLU A 14 -3.998 -7.793 2.607 1.00 0.00 C ATOM 165 CD GLU A 14 -3.509 -9.149 2.136 1.00 0.00 C ATOM 166 OE1 GLU A 14 -2.753 -9.194 1.143 1.00 0.00 O ATOM 167 OE2 GLU A 14 -3.883 -10.165 2.759 1.00 0.00 O ATOM 0 H GLU A 14 -6.583 -5.064 0.435 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.447 -5.642 3.085 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.873 -7.757 1.579 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.526 -7.154 0.635 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.143 -7.132 2.751 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.483 -7.903 3.577 1.00 0.00 H new ATOM 174 N CYS A 15 -3.473 -4.265 2.500 1.00 0.00 N ATOM 175 CA CYS A 15 -2.392 -3.335 2.199 1.00 0.00 C ATOM 176 C CYS A 15 -1.344 -3.989 1.303 1.00 0.00 C ATOM 177 O CYS A 15 -0.724 -4.984 1.678 1.00 0.00 O ATOM 178 CB CYS A 15 -1.738 -2.845 3.493 1.00 0.00 C ATOM 179 SG CYS A 15 -0.253 -1.821 3.234 1.00 0.00 S ATOM 0 H CYS A 15 -3.565 -4.499 3.489 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.817 -2.483 1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.469 -2.269 4.061 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.469 -3.709 4.101 1.00 0.00 H new ATOM 0 HG CYS A 15 0.198 -1.413 4.383 1.00 0.00 H new ATOM 184 N LYS A 16 -1.152 -3.423 0.116 1.00 0.00 N ATOM 185 CA LYS A 16 -0.180 -3.949 -0.834 1.00 0.00 C ATOM 186 C LYS A 16 1.217 -3.412 -0.537 1.00 0.00 C ATOM 187 O LYS A 16 2.055 -3.308 -1.432 1.00 0.00 O ATOM 188 CB LYS A 16 -0.584 -3.582 -2.264 1.00 0.00 C ATOM 189 CG LYS A 16 -1.919 -4.170 -2.688 1.00 0.00 C ATOM 190 CD LYS A 16 -1.786 -5.632 -3.080 1.00 0.00 C ATOM 191 CE LYS A 16 -3.145 -6.306 -3.188 1.00 0.00 C ATOM 192 NZ LYS A 16 -3.729 -6.162 -4.550 1.00 0.00 N ATOM 0 H LYS A 16 -1.657 -2.599 -0.211 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.163 -5.034 -0.734 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.630 -2.497 -2.353 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.190 -3.925 -2.951 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.635 -4.075 -1.872 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.317 -3.602 -3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.264 -5.708 -4.034 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.178 -6.154 -2.341 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.046 -7.364 -2.945 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.824 -5.873 -2.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.655 -6.635 -4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.847 -5.153 -4.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.093 -6.598 -5.248 1.00 0.00 H new ATOM 206 N GLU A 17 1.460 -3.075 0.726 1.00 0.00 N ATOM 207 CA GLU A 17 2.756 -2.550 1.140 1.00 0.00 C ATOM 208 C GLU A 17 3.443 -3.504 2.113 1.00 0.00 C ATOM 209 O GLU A 17 4.667 -3.643 2.104 1.00 0.00 O ATOM 210 CB GLU A 17 2.590 -1.174 1.789 1.00 0.00 C ATOM 211 CG GLU A 17 1.539 -0.307 1.116 1.00 0.00 C ATOM 212 CD GLU A 17 2.089 0.459 -0.072 1.00 0.00 C ATOM 213 OE1 GLU A 17 3.211 0.996 0.037 1.00 0.00 O ATOM 214 OE2 GLU A 17 1.397 0.521 -1.109 1.00 0.00 O ATOM 0 H GLU A 17 0.777 -3.156 1.479 1.00 0.00 H new ATOM 0 HA GLU A 17 3.380 -2.452 0.252 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.323 -1.306 2.838 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.547 -0.653 1.767 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.711 -0.935 0.787 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.135 0.398 1.843 1.00 0.00 H new ATOM 221 N CYS A 18 2.648 -4.159 2.952 1.00 0.00 N ATOM 222 CA CYS A 18 3.177 -5.099 3.932 1.00 0.00 C ATOM 223 C CYS A 18 2.419 -6.422 3.882 1.00 0.00 C ATOM 224 O CYS A 18 3.021 -7.495 3.867 1.00 0.00 O ATOM 225 CB CYS A 18 3.093 -4.503 5.339 1.00 0.00 C ATOM 226 SG CYS A 18 1.392 -4.216 5.924 1.00 0.00 S ATOM 0 H CYS A 18 1.633 -4.056 2.973 1.00 0.00 H new ATOM 0 HA CYS A 18 4.222 -5.290 3.687 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.598 -5.172 6.036 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.636 -3.558 5.355 1.00 0.00 H new ATOM 0 HG CYS A 18 1.247 -2.963 6.238 1.00 0.00 H new ATOM 231 N GLY A 19 1.092 -6.337 3.857 1.00 0.00 N ATOM 232 CA GLY A 19 0.273 -7.534 3.808 1.00 0.00 C ATOM 233 C GLY A 19 -0.811 -7.537 4.868 1.00 0.00 C ATOM 234 O GLY A 19 -1.265 -8.597 5.300 1.00 0.00 O ATOM 0 H GLY A 19 0.570 -5.461 3.870 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.186 -7.617 2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.908 -8.411 3.939 1.00 0.00 H new ATOM 238 N LYS A 20 -1.227 -6.348 5.291 1.00 0.00 N ATOM 239 CA LYS A 20 -2.264 -6.217 6.307 1.00 0.00 C ATOM 240 C LYS A 20 -3.652 -6.239 5.675 1.00 0.00 C ATOM 241 O LYS A 20 -3.804 -5.985 4.480 1.00 0.00 O ATOM 242 CB LYS A 20 -2.072 -4.920 7.097 1.00 0.00 C ATOM 243 CG LYS A 20 -2.558 -5.004 8.533 1.00 0.00 C ATOM 244 CD LYS A 20 -1.456 -5.470 9.469 1.00 0.00 C ATOM 245 CE LYS A 20 -2.024 -6.154 10.703 1.00 0.00 C ATOM 246 NZ LYS A 20 -2.520 -7.525 10.398 1.00 0.00 N ATOM 0 H LYS A 20 -0.861 -5.461 4.945 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.180 -7.065 6.987 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.014 -4.657 7.095 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.602 -4.114 6.590 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.919 -4.027 8.853 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.402 -5.691 8.593 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.796 -6.159 8.941 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.849 -4.616 9.772 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.255 -6.209 11.474 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.839 -5.554 11.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.725 -8.026 11.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.388 -7.461 9.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.794 -8.047 9.867 1.00 0.00 H new ATOM 260 N ALA A 21 -4.661 -6.542 6.484 1.00 0.00 N ATOM 261 CA ALA A 21 -6.037 -6.593 6.004 1.00 0.00 C ATOM 262 C ALA A 21 -6.965 -5.791 6.910 1.00 0.00 C ATOM 263 O ALA A 21 -6.810 -5.792 8.131 1.00 0.00 O ATOM 264 CB ALA A 21 -6.509 -8.036 5.907 1.00 0.00 C ATOM 0 H ALA A 21 -4.552 -6.756 7.475 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.066 -6.145 5.011 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.538 -8.059 5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.870 -8.582 5.213 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.458 -8.502 6.891 1.00 0.00 H new ATOM 270 N PHE A 22 -7.928 -5.106 6.303 1.00 0.00 N ATOM 271 CA PHE A 22 -8.881 -4.297 7.055 1.00 0.00 C ATOM 272 C PHE A 22 -10.288 -4.443 6.485 1.00 0.00 C ATOM 273 O PHE A 22 -10.511 -4.240 5.292 1.00 0.00 O ATOM 274 CB PHE A 22 -8.461 -2.826 7.035 1.00 0.00 C ATOM 275 CG PHE A 22 -7.005 -2.614 7.340 1.00 0.00 C ATOM 276 CD1 PHE A 22 -6.061 -2.636 6.327 1.00 0.00 C ATOM 277 CD2 PHE A 22 -6.582 -2.392 8.641 1.00 0.00 C ATOM 278 CE1 PHE A 22 -4.721 -2.441 6.604 1.00 0.00 C ATOM 279 CE2 PHE A 22 -5.243 -2.196 8.924 1.00 0.00 C ATOM 280 CZ PHE A 22 -4.312 -2.222 7.904 1.00 0.00 C ATOM 0 H PHE A 22 -8.070 -5.095 5.293 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.887 -4.652 8.085 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.683 -2.406 6.054 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.060 -2.275 7.760 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.376 -2.808 5.308 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.306 -2.372 9.442 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.995 -2.460 5.805 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.925 -2.023 9.942 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.265 -2.071 8.123 1.00 0.00 H new ATOM 290 N SER A 23 -11.236 -4.799 7.347 1.00 0.00 N ATOM 291 CA SER A 23 -12.621 -4.977 6.930 1.00 0.00 C ATOM 292 C SER A 23 -13.174 -3.693 6.319 1.00 0.00 C ATOM 293 O SER A 23 -13.981 -3.733 5.390 1.00 0.00 O ATOM 294 CB SER A 23 -13.484 -5.402 8.120 1.00 0.00 C ATOM 295 OG SER A 23 -13.720 -4.311 8.993 1.00 0.00 O ATOM 0 H SER A 23 -11.069 -4.970 8.339 1.00 0.00 H new ATOM 0 HA SER A 23 -12.648 -5.760 6.173 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.434 -5.797 7.761 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.989 -6.207 8.664 1.00 0.00 H new ATOM 0 HG SER A 23 -14.275 -4.607 9.744 1.00 0.00 H new ATOM 301 N GLN A 24 -12.734 -2.556 6.848 1.00 0.00 N ATOM 302 CA GLN A 24 -13.185 -1.260 6.355 1.00 0.00 C ATOM 303 C GLN A 24 -12.104 -0.592 5.512 1.00 0.00 C ATOM 304 O GLN A 24 -10.911 -0.806 5.729 1.00 0.00 O ATOM 305 CB GLN A 24 -13.571 -0.352 7.525 1.00 0.00 C ATOM 306 CG GLN A 24 -14.855 -0.771 8.223 1.00 0.00 C ATOM 307 CD GLN A 24 -16.096 -0.270 7.511 1.00 0.00 C ATOM 308 OE1 GLN A 24 -16.432 -0.737 6.422 1.00 0.00 O ATOM 309 NE2 GLN A 24 -16.785 0.685 8.124 1.00 0.00 N ATOM 0 H GLN A 24 -12.066 -2.506 7.617 1.00 0.00 H new ATOM 0 HA GLN A 24 -14.061 -1.423 5.727 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -12.758 -0.344 8.251 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -13.682 0.669 7.160 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -14.891 -1.859 8.287 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -14.849 -0.392 9.245 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -16.470 1.043 9.026 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -17.630 1.061 7.693 1.00 0.00 H new ATOM 318 N THR A 25 -12.529 0.220 4.548 1.00 0.00 N ATOM 319 CA THR A 25 -11.598 0.918 3.671 1.00 0.00 C ATOM 320 C THR A 25 -10.770 1.936 4.447 1.00 0.00 C ATOM 321 O THR A 25 -9.540 1.912 4.407 1.00 0.00 O ATOM 322 CB THR A 25 -12.337 1.639 2.528 1.00 0.00 C ATOM 323 OG1 THR A 25 -13.259 2.593 3.065 1.00 0.00 O ATOM 324 CG2 THR A 25 -13.082 0.642 1.652 1.00 0.00 C ATOM 0 H THR A 25 -13.513 0.410 4.356 1.00 0.00 H new ATOM 0 HA THR A 25 -10.936 0.163 3.247 1.00 0.00 H new ATOM 0 HB THR A 25 -11.598 2.155 1.916 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.723 3.048 2.332 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.596 1.174 0.852 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.373 -0.064 1.221 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.811 0.101 2.255 1.00 0.00 H new ATOM 332 N THR A 26 -11.453 2.830 5.156 1.00 0.00 N ATOM 333 CA THR A 26 -10.780 3.857 5.941 1.00 0.00 C ATOM 334 C THR A 26 -9.706 3.250 6.836 1.00 0.00 C ATOM 335 O THR A 26 -8.677 3.874 7.098 1.00 0.00 O ATOM 336 CB THR A 26 -11.778 4.639 6.816 1.00 0.00 C ATOM 337 OG1 THR A 26 -11.077 5.571 7.647 1.00 0.00 O ATOM 338 CG2 THR A 26 -12.594 3.693 7.684 1.00 0.00 C ATOM 0 H THR A 26 -12.471 2.863 5.202 1.00 0.00 H new ATOM 0 HA THR A 26 -10.314 4.542 5.232 1.00 0.00 H new ATOM 0 HB THR A 26 -12.457 5.180 6.157 1.00 0.00 H new ATOM 0 HG1 THR A 26 -11.719 6.065 8.199 1.00 0.00 H new ATOM 0 HG21 THR A 26 -13.292 4.268 8.293 1.00 0.00 H new ATOM 0 HG22 THR A 26 -13.150 3.004 7.048 1.00 0.00 H new ATOM 0 HG23 THR A 26 -11.926 3.128 8.334 1.00 0.00 H new ATOM 346 N HIS A 27 -9.950 2.029 7.301 1.00 0.00 N ATOM 347 CA HIS A 27 -9.001 1.336 8.166 1.00 0.00 C ATOM 348 C HIS A 27 -7.736 0.967 7.398 1.00 0.00 C ATOM 349 O HIS A 27 -6.655 0.854 7.978 1.00 0.00 O ATOM 350 CB HIS A 27 -9.640 0.078 8.754 1.00 0.00 C ATOM 351 CG HIS A 27 -10.559 0.355 9.904 1.00 0.00 C ATOM 352 ND1 HIS A 27 -11.613 -0.468 10.240 1.00 0.00 N ATOM 353 CD2 HIS A 27 -10.577 1.370 10.799 1.00 0.00 C ATOM 354 CE1 HIS A 27 -12.241 0.030 11.290 1.00 0.00 C ATOM 355 NE2 HIS A 27 -11.631 1.145 11.649 1.00 0.00 N ATOM 0 H HIS A 27 -10.796 1.499 7.094 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.728 2.009 8.978 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -10.196 -0.437 7.971 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -8.852 -0.600 9.084 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.890 2.202 10.837 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.106 -0.401 11.773 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.900 1.742 12.431 1.00 0.00 H new ATOM 363 N LEU A 28 -7.877 0.779 6.090 1.00 0.00 N ATOM 364 CA LEU A 28 -6.745 0.422 5.242 1.00 0.00 C ATOM 365 C LEU A 28 -5.936 1.658 4.864 1.00 0.00 C ATOM 366 O LEU A 28 -4.728 1.576 4.637 1.00 0.00 O ATOM 367 CB LEU A 28 -7.233 -0.288 3.978 1.00 0.00 C ATOM 368 CG LEU A 28 -6.183 -0.523 2.892 1.00 0.00 C ATOM 369 CD1 LEU A 28 -4.923 -1.129 3.489 1.00 0.00 C ATOM 370 CD2 LEU A 28 -6.741 -1.419 1.796 1.00 0.00 C ATOM 0 H LEU A 28 -8.764 0.868 5.594 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.100 -0.253 5.805 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.651 -1.253 4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.046 0.297 3.548 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.924 0.439 2.450 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.187 -1.289 2.701 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.512 -0.451 4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.165 -2.083 3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.980 -1.576 1.031 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.029 -2.380 2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.614 -0.945 1.347 1.00 0.00 H new ATOM 382 N ILE A 29 -6.609 2.802 4.800 1.00 0.00 N ATOM 383 CA ILE A 29 -5.951 4.056 4.452 1.00 0.00 C ATOM 384 C ILE A 29 -5.133 4.590 5.623 1.00 0.00 C ATOM 385 O ILE A 29 -4.016 5.075 5.441 1.00 0.00 O ATOM 386 CB ILE A 29 -6.972 5.127 4.023 1.00 0.00 C ATOM 387 CG1 ILE A 29 -7.815 4.618 2.852 1.00 0.00 C ATOM 388 CG2 ILE A 29 -6.259 6.418 3.649 1.00 0.00 C ATOM 389 CD1 ILE A 29 -8.982 5.518 2.512 1.00 0.00 C ATOM 0 H ILE A 29 -7.609 2.887 4.984 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.287 3.843 3.615 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.637 5.332 4.862 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.178 4.515 1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.191 3.623 3.091 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.993 7.165 3.348 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.698 6.786 4.508 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.574 6.229 2.822 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.535 5.095 1.673 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.641 5.601 3.376 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.612 6.507 2.241 1.00 0.00 H new ATOM 401 N GLN A 30 -5.695 4.495 6.823 1.00 0.00 N ATOM 402 CA GLN A 30 -5.016 4.968 8.024 1.00 0.00 C ATOM 403 C GLN A 30 -3.683 4.252 8.213 1.00 0.00 C ATOM 404 O GLN A 30 -2.656 4.886 8.461 1.00 0.00 O ATOM 405 CB GLN A 30 -5.901 4.755 9.253 1.00 0.00 C ATOM 406 CG GLN A 30 -6.269 3.300 9.493 1.00 0.00 C ATOM 407 CD GLN A 30 -7.105 3.108 10.743 1.00 0.00 C ATOM 408 OE1 GLN A 30 -7.630 1.901 10.925 1.00 0.00 O flip ATOM 409 NE2 GLN A 30 -7.278 4.033 11.537 1.00 0.00 N flip ATOM 0 H GLN A 30 -6.618 4.095 6.990 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.822 6.034 7.905 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.386 5.141 10.133 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.815 5.338 9.138 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.819 2.921 8.631 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.358 2.708 9.575 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.856 4.944 11.358 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.843 3.888 12.374 1.00 0.00 H new ATOM 418 N HIS A 31 -3.705 2.929 8.094 1.00 0.00 N ATOM 419 CA HIS A 31 -2.497 2.126 8.252 1.00 0.00 C ATOM 420 C HIS A 31 -1.494 2.431 7.143 1.00 0.00 C ATOM 421 O HIS A 31 -0.288 2.479 7.382 1.00 0.00 O ATOM 422 CB HIS A 31 -2.844 0.637 8.247 1.00 0.00 C ATOM 423 CG HIS A 31 -1.706 -0.241 7.828 1.00 0.00 C ATOM 424 ND1 HIS A 31 -0.873 -0.873 8.727 1.00 0.00 N ATOM 425 CD2 HIS A 31 -1.265 -0.593 6.597 1.00 0.00 C ATOM 426 CE1 HIS A 31 0.032 -1.575 8.067 1.00 0.00 C ATOM 427 NE2 HIS A 31 -0.184 -1.422 6.773 1.00 0.00 N ATOM 0 H HIS A 31 -4.546 2.389 7.889 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.043 2.382 9.209 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.169 0.345 9.245 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.687 0.471 7.576 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.944 -0.809 9.742 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.685 -0.280 5.653 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.815 -2.172 8.511 1.00 0.00 H new ATOM 435 N GLN A 32 -2.002 2.635 5.932 1.00 0.00 N ATOM 436 CA GLN A 32 -1.150 2.934 4.787 1.00 0.00 C ATOM 437 C GLN A 32 -0.190 4.075 5.106 1.00 0.00 C ATOM 438 O GLN A 32 0.881 4.185 4.508 1.00 0.00 O ATOM 439 CB GLN A 32 -2.003 3.294 3.570 1.00 0.00 C ATOM 440 CG GLN A 32 -2.491 2.083 2.790 1.00 0.00 C ATOM 441 CD GLN A 32 -3.599 2.427 1.814 1.00 0.00 C ATOM 442 OE1 GLN A 32 -4.098 3.552 1.794 1.00 0.00 O ATOM 443 NE2 GLN A 32 -3.991 1.456 0.997 1.00 0.00 N ATOM 0 H GLN A 32 -2.999 2.599 5.718 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.564 2.044 4.560 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.864 3.875 3.899 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.422 3.934 2.906 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.655 1.645 2.245 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.848 1.326 3.488 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.550 0.538 1.048 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.733 1.629 0.319 1.00 0.00 H new ATOM 452 N ARG A 33 -0.581 4.924 6.051 1.00 0.00 N ATOM 453 CA ARG A 33 0.244 6.059 6.448 1.00 0.00 C ATOM 454 C ARG A 33 1.636 5.598 6.871 1.00 0.00 C ATOM 455 O ARG A 33 2.610 6.342 6.755 1.00 0.00 O ATOM 456 CB ARG A 33 -0.421 6.824 7.593 1.00 0.00 C ATOM 457 CG ARG A 33 -1.532 7.757 7.139 1.00 0.00 C ATOM 458 CD ARG A 33 -2.461 8.118 8.287 1.00 0.00 C ATOM 459 NE ARG A 33 -1.851 9.079 9.203 1.00 0.00 N ATOM 460 CZ ARG A 33 -1.844 10.391 8.995 1.00 0.00 C ATOM 461 NH1 ARG A 33 -2.412 10.896 7.908 1.00 0.00 N ATOM 462 NH2 ARG A 33 -1.269 11.201 9.874 1.00 0.00 N ATOM 0 H ARG A 33 -1.464 4.847 6.556 1.00 0.00 H new ATOM 0 HA ARG A 33 0.345 6.721 5.588 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.828 6.109 8.308 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.337 7.404 8.119 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.098 8.665 6.722 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.104 7.282 6.342 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.386 8.534 7.888 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.729 7.214 8.835 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.406 8.723 10.049 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.855 10.277 7.230 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.405 11.904 7.750 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.831 10.817 10.711 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.265 12.208 9.713 1.00 0.00 H new ATOM 476 N VAL A 34 1.721 4.365 7.362 1.00 0.00 N ATOM 477 CA VAL A 34 2.993 3.804 7.801 1.00 0.00 C ATOM 478 C VAL A 34 3.928 3.569 6.620 1.00 0.00 C ATOM 479 O VAL A 34 5.136 3.407 6.793 1.00 0.00 O ATOM 480 CB VAL A 34 2.791 2.476 8.554 1.00 0.00 C ATOM 481 CG1 VAL A 34 1.833 2.664 9.721 1.00 0.00 C ATOM 482 CG2 VAL A 34 2.284 1.399 7.607 1.00 0.00 C ATOM 0 H VAL A 34 0.924 3.736 7.465 1.00 0.00 H new ATOM 0 HA VAL A 34 3.443 4.532 8.477 1.00 0.00 H new ATOM 0 HB VAL A 34 3.753 2.155 8.953 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.703 1.715 10.241 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.241 3.403 10.411 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.869 3.009 9.348 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.147 0.467 8.156 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.332 1.711 7.178 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.010 1.246 6.808 1.00 0.00 H new ATOM 492 N HIS A 35 3.360 3.550 5.418 1.00 0.00 N ATOM 493 CA HIS A 35 4.143 3.336 4.206 1.00 0.00 C ATOM 494 C HIS A 35 4.107 4.570 3.310 1.00 0.00 C ATOM 495 O HIS A 35 4.970 4.753 2.451 1.00 0.00 O ATOM 496 CB HIS A 35 3.616 2.121 3.442 1.00 0.00 C ATOM 497 CG HIS A 35 3.325 0.941 4.319 1.00 0.00 C ATOM 498 ND1 HIS A 35 4.313 0.167 4.889 1.00 0.00 N ATOM 499 CD2 HIS A 35 2.149 0.407 4.723 1.00 0.00 C ATOM 500 CE1 HIS A 35 3.757 -0.794 5.605 1.00 0.00 C ATOM 501 NE2 HIS A 35 2.444 -0.671 5.521 1.00 0.00 N ATOM 0 H HIS A 35 2.361 3.680 5.257 1.00 0.00 H new ATOM 0 HA HIS A 35 5.177 3.152 4.499 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.706 2.402 2.912 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.348 1.831 2.688 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.162 0.762 4.466 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.286 -1.552 6.164 1.00 0.00 H new ATOM 0 HE2 HIS A 35 1.761 -1.278 5.975 1.00 0.00 H new