USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 179 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 135:sc= -0.711 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.146 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.37 K(o=-5.7,f=-7.9) USER MOD Set 1.4: A 32 GLN : amide:sc= -1.7 K(o=-5.7,f=-10!) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -2.05 K(o=-5.7,f=-6.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -27:sc= 0.157 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.494 X(o=-0.49,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.574 -2.838 4.128 1.00 0.00 N ATOM 144 CA TYR A 13 -5.344 -2.168 3.722 1.00 0.00 C ATOM 145 C TYR A 13 -4.308 -2.207 4.842 1.00 0.00 C ATOM 146 O TYR A 13 -4.411 -1.470 5.822 1.00 0.00 O ATOM 147 CB TYR A 13 -5.634 -0.718 3.331 1.00 0.00 C ATOM 148 CG TYR A 13 -6.794 -0.569 2.373 1.00 0.00 C ATOM 149 CD1 TYR A 13 -8.106 -0.624 2.827 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.579 -0.374 1.014 1.00 0.00 C ATOM 151 CE1 TYR A 13 -9.170 -0.490 1.955 1.00 0.00 C ATOM 152 CE2 TYR A 13 -7.636 -0.237 0.136 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.930 -0.296 0.611 1.00 0.00 C ATOM 154 OH TYR A 13 -9.986 -0.161 -0.260 1.00 0.00 O ATOM 0 HA TYR A 13 -4.940 -2.696 2.859 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.842 -0.142 4.233 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.741 -0.288 2.877 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.298 -0.774 3.879 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.568 -0.329 0.638 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.184 -0.537 2.324 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.451 -0.084 -0.917 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.645 -0.030 -1.169 1.00 0.00 H new ATOM 164 N GLU A 14 -3.311 -3.072 4.686 1.00 0.00 N ATOM 165 CA GLU A 14 -2.256 -3.207 5.684 1.00 0.00 C ATOM 166 C GLU A 14 -0.960 -2.565 5.197 1.00 0.00 C ATOM 167 O GLU A 14 -0.631 -2.627 4.012 1.00 0.00 O ATOM 168 CB GLU A 14 -2.016 -4.683 6.007 1.00 0.00 C ATOM 169 CG GLU A 14 -1.959 -5.574 4.778 1.00 0.00 C ATOM 170 CD GLU A 14 -1.613 -7.012 5.114 1.00 0.00 C ATOM 171 OE1 GLU A 14 -2.114 -7.519 6.140 1.00 0.00 O ATOM 172 OE2 GLU A 14 -0.841 -7.630 4.351 1.00 0.00 O ATOM 0 H GLU A 14 -3.211 -3.689 3.880 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.579 -2.691 6.588 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.080 -4.778 6.558 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -2.810 -5.036 6.665 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.922 -5.546 4.269 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.219 -5.179 4.082 1.00 0.00 H new ATOM 179 N CYS A 15 -0.230 -1.947 6.119 1.00 0.00 N ATOM 180 CA CYS A 15 1.029 -1.292 5.785 1.00 0.00 C ATOM 181 C CYS A 15 1.995 -2.272 5.126 1.00 0.00 C ATOM 182 O CYS A 15 1.917 -3.481 5.347 1.00 0.00 O ATOM 183 CB CYS A 15 1.668 -0.698 7.042 1.00 0.00 C ATOM 184 SG CYS A 15 3.009 0.488 6.706 1.00 0.00 S ATOM 0 H CYS A 15 -0.489 -1.886 7.104 1.00 0.00 H new ATOM 0 HA CYS A 15 0.815 -0.489 5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.896 -0.200 7.628 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.060 -1.509 7.655 1.00 0.00 H new ATOM 0 HG CYS A 15 2.858 1.538 7.458 1.00 0.00 H new ATOM 189 N SER A 16 2.905 -1.743 4.314 1.00 0.00 N ATOM 190 CA SER A 16 3.883 -2.570 3.619 1.00 0.00 C ATOM 191 C SER A 16 5.281 -2.354 4.190 1.00 0.00 C ATOM 192 O SER A 16 6.216 -3.084 3.864 1.00 0.00 O ATOM 193 CB SER A 16 3.878 -2.256 2.122 1.00 0.00 C ATOM 194 OG SER A 16 4.671 -3.183 1.403 1.00 0.00 O ATOM 0 H SER A 16 2.985 -0.744 4.122 1.00 0.00 H new ATOM 0 HA SER A 16 3.607 -3.614 3.765 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.855 -2.279 1.746 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.255 -1.246 1.958 1.00 0.00 H new ATOM 0 HG SER A 16 5.367 -3.543 1.991 1.00 0.00 H new ATOM 200 N GLU A 17 5.415 -1.345 5.045 1.00 0.00 N ATOM 201 CA GLU A 17 6.699 -1.032 5.662 1.00 0.00 C ATOM 202 C GLU A 17 6.906 -1.850 6.933 1.00 0.00 C ATOM 203 O GLU A 17 7.889 -2.580 7.062 1.00 0.00 O ATOM 204 CB GLU A 17 6.784 0.462 5.984 1.00 0.00 C ATOM 205 CG GLU A 17 6.754 1.352 4.753 1.00 0.00 C ATOM 206 CD GLU A 17 8.099 1.431 4.057 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.893 0.477 4.193 1.00 0.00 O ATOM 208 OE2 GLU A 17 8.357 2.445 3.376 1.00 0.00 O ATOM 0 H GLU A 17 4.651 -0.731 5.326 1.00 0.00 H new ATOM 0 HA GLU A 17 7.486 -1.289 4.953 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.955 0.732 6.638 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.702 0.654 6.539 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.009 0.973 4.053 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.439 2.355 5.042 1.00 0.00 H new ATOM 215 N CYS A 18 5.973 -1.723 7.870 1.00 0.00 N ATOM 216 CA CYS A 18 6.052 -2.448 9.132 1.00 0.00 C ATOM 217 C CYS A 18 5.278 -3.761 9.054 1.00 0.00 C ATOM 218 O CYS A 18 5.764 -4.807 9.482 1.00 0.00 O ATOM 219 CB CYS A 18 5.505 -1.588 10.274 1.00 0.00 C ATOM 220 SG CYS A 18 3.803 -0.995 10.009 1.00 0.00 S ATOM 0 H CYS A 18 5.152 -1.124 7.779 1.00 0.00 H new ATOM 0 HA CYS A 18 7.100 -2.675 9.327 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.537 -2.166 11.197 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.160 -0.728 10.413 1.00 0.00 H new ATOM 0 HG CYS A 18 3.727 -0.393 8.859 1.00 0.00 H new ATOM 225 N GLY A 19 4.069 -3.697 8.504 1.00 0.00 N ATOM 226 CA GLY A 19 3.247 -4.887 8.380 1.00 0.00 C ATOM 227 C GLY A 19 1.943 -4.773 9.144 1.00 0.00 C ATOM 228 O GLY A 19 1.251 -5.769 9.358 1.00 0.00 O ATOM 0 H GLY A 19 3.644 -2.843 8.142 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.033 -5.069 7.327 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.804 -5.750 8.745 1.00 0.00 H new ATOM 232 N LYS A 20 1.607 -3.557 9.559 1.00 0.00 N ATOM 233 CA LYS A 20 0.377 -3.315 10.305 1.00 0.00 C ATOM 234 C LYS A 20 -0.844 -3.467 9.404 1.00 0.00 C ATOM 235 O LYS A 20 -0.744 -3.354 8.183 1.00 0.00 O ATOM 236 CB LYS A 20 0.398 -1.915 10.922 1.00 0.00 C ATOM 237 CG LYS A 20 -0.407 -1.804 12.206 1.00 0.00 C ATOM 238 CD LYS A 20 -0.180 -0.468 12.892 1.00 0.00 C ATOM 239 CE LYS A 20 -1.354 -0.094 13.785 1.00 0.00 C ATOM 240 NZ LYS A 20 -1.050 1.093 14.632 1.00 0.00 N ATOM 0 H LYS A 20 2.169 -2.723 9.392 1.00 0.00 H new ATOM 0 HA LYS A 20 0.313 -4.056 11.102 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.431 -1.632 11.125 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.009 -1.201 10.196 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.467 -1.924 11.983 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.129 -2.613 12.882 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.732 -0.514 13.488 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.031 0.308 12.141 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.228 0.114 13.168 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.609 -0.940 14.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.874 1.316 15.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.232 0.886 15.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.832 1.907 14.023 1.00 0.00 H new ATOM 254 N ALA A 21 -1.996 -3.722 10.016 1.00 0.00 N ATOM 255 CA ALA A 21 -3.238 -3.886 9.269 1.00 0.00 C ATOM 256 C ALA A 21 -4.269 -2.841 9.682 1.00 0.00 C ATOM 257 O ALA A 21 -4.367 -2.481 10.855 1.00 0.00 O ATOM 258 CB ALA A 21 -3.794 -5.288 9.470 1.00 0.00 C ATOM 0 H ALA A 21 -2.095 -3.819 11.026 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.018 -3.743 8.211 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.721 -5.396 8.907 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.068 -6.021 9.118 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.992 -5.453 10.529 1.00 0.00 H new ATOM 264 N PHE A 22 -5.035 -2.357 8.711 1.00 0.00 N ATOM 265 CA PHE A 22 -6.058 -1.352 8.973 1.00 0.00 C ATOM 266 C PHE A 22 -7.366 -1.711 8.273 1.00 0.00 C ATOM 267 O PHE A 22 -7.381 -2.507 7.334 1.00 0.00 O ATOM 268 CB PHE A 22 -5.580 0.026 8.511 1.00 0.00 C ATOM 269 CG PHE A 22 -4.248 0.421 9.081 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.075 -0.106 8.564 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.168 1.319 10.132 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.848 0.255 9.087 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.944 1.685 10.659 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.782 1.152 10.135 1.00 0.00 C ATOM 0 H PHE A 22 -4.967 -2.645 7.735 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.238 -1.325 10.048 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.517 0.034 7.423 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.323 0.773 8.793 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.120 -0.807 7.743 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.073 1.739 10.545 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.941 -0.164 8.676 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.896 2.386 11.479 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.824 1.436 10.544 1.00 0.00 H new ATOM 284 N ILE A 23 -8.461 -1.118 8.738 1.00 0.00 N ATOM 285 CA ILE A 23 -9.773 -1.374 8.157 1.00 0.00 C ATOM 286 C ILE A 23 -10.032 -0.464 6.962 1.00 0.00 C ATOM 287 O ILE A 23 -10.561 -0.901 5.940 1.00 0.00 O ATOM 288 CB ILE A 23 -10.896 -1.175 9.192 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.258 -1.474 8.563 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.860 0.241 9.746 1.00 0.00 C ATOM 291 CD1 ILE A 23 -12.504 -2.947 8.324 1.00 0.00 C ATOM 0 H ILE A 23 -8.465 -0.457 9.515 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.774 -2.413 7.827 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.738 -1.870 10.016 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.042 -1.084 9.212 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.335 -0.943 7.614 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.660 0.366 10.476 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.898 0.419 10.227 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.996 0.954 8.933 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.488 -3.084 7.876 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.742 -3.339 7.650 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.459 -3.482 9.273 1.00 0.00 H new ATOM 303 N GLN A 24 -9.653 0.803 7.097 1.00 0.00 N ATOM 304 CA GLN A 24 -9.844 1.775 6.026 1.00 0.00 C ATOM 305 C GLN A 24 -8.510 2.157 5.394 1.00 0.00 C ATOM 306 O GLN A 24 -7.466 2.114 6.046 1.00 0.00 O ATOM 307 CB GLN A 24 -10.544 3.025 6.563 1.00 0.00 C ATOM 308 CG GLN A 24 -11.995 2.790 6.950 1.00 0.00 C ATOM 309 CD GLN A 24 -12.492 3.784 7.982 1.00 0.00 C ATOM 310 OE1 GLN A 24 -13.137 4.777 7.645 1.00 0.00 O ATOM 311 NE2 GLN A 24 -12.193 3.521 9.249 1.00 0.00 N ATOM 0 H GLN A 24 -9.212 1.180 7.936 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.470 1.317 5.260 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.999 3.391 7.433 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.501 3.809 5.807 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.620 2.854 6.059 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.103 1.779 7.343 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.656 2.686 9.484 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.500 4.154 9.987 1.00 0.00 H new ATOM 320 N LYS A 25 -8.550 2.530 4.119 1.00 0.00 N ATOM 321 CA LYS A 25 -7.345 2.921 3.398 1.00 0.00 C ATOM 322 C LYS A 25 -6.804 4.248 3.920 1.00 0.00 C ATOM 323 O LYS A 25 -5.624 4.362 4.250 1.00 0.00 O ATOM 324 CB LYS A 25 -7.636 3.031 1.899 1.00 0.00 C ATOM 325 CG LYS A 25 -6.539 3.730 1.116 1.00 0.00 C ATOM 326 CD LYS A 25 -5.340 2.822 0.903 1.00 0.00 C ATOM 327 CE LYS A 25 -4.602 3.165 -0.382 1.00 0.00 C ATOM 328 NZ LYS A 25 -3.625 4.271 -0.182 1.00 0.00 N ATOM 0 H LYS A 25 -9.405 2.570 3.564 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.590 2.152 3.560 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.781 2.031 1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.572 3.571 1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.929 4.052 0.150 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.226 4.628 1.649 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.659 2.912 1.750 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.670 1.784 0.868 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.080 2.281 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.322 3.451 -1.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.143 4.475 -1.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.126 5.122 0.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.923 3.989 0.532 1.00 0.00 H new ATOM 342 N SER A 26 -7.676 5.249 3.993 1.00 0.00 N ATOM 343 CA SER A 26 -7.285 6.569 4.473 1.00 0.00 C ATOM 344 C SER A 26 -6.610 6.473 5.838 1.00 0.00 C ATOM 345 O SER A 26 -5.563 7.079 6.071 1.00 0.00 O ATOM 346 CB SER A 26 -8.506 7.486 4.560 1.00 0.00 C ATOM 347 OG SER A 26 -9.151 7.596 3.303 1.00 0.00 O ATOM 0 H SER A 26 -8.657 5.171 3.726 1.00 0.00 H new ATOM 0 HA SER A 26 -6.573 6.990 3.763 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.206 7.096 5.299 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.199 8.474 4.903 1.00 0.00 H new ATOM 0 HG SER A 26 -9.929 8.186 3.385 1.00 0.00 H new ATOM 353 N THR A 27 -7.217 5.706 6.739 1.00 0.00 N ATOM 354 CA THR A 27 -6.677 5.530 8.081 1.00 0.00 C ATOM 355 C THR A 27 -5.239 5.027 8.034 1.00 0.00 C ATOM 356 O THR A 27 -4.393 5.459 8.818 1.00 0.00 O ATOM 357 CB THR A 27 -7.527 4.544 8.904 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.821 5.103 9.155 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.847 4.214 10.224 1.00 0.00 C ATOM 0 H THR A 27 -8.083 5.197 6.563 1.00 0.00 H new ATOM 0 HA THR A 27 -6.701 6.508 8.562 1.00 0.00 H new ATOM 0 HB THR A 27 -7.635 3.624 8.329 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.356 4.469 9.677 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.466 3.516 10.788 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.875 3.761 10.029 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.712 5.128 10.802 1.00 0.00 H new ATOM 367 N LEU A 28 -4.967 4.113 7.109 1.00 0.00 N ATOM 368 CA LEU A 28 -3.629 3.551 6.958 1.00 0.00 C ATOM 369 C LEU A 28 -2.621 4.635 6.589 1.00 0.00 C ATOM 370 O LEU A 28 -1.533 4.706 7.161 1.00 0.00 O ATOM 371 CB LEU A 28 -3.632 2.456 5.890 1.00 0.00 C ATOM 372 CG LEU A 28 -2.322 2.263 5.124 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.262 1.649 6.025 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.547 1.396 3.894 1.00 0.00 C ATOM 0 H LEU A 28 -5.655 3.745 6.452 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.334 3.117 7.913 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.893 1.511 6.367 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.421 2.679 5.171 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.968 3.240 4.796 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.337 1.519 5.463 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.081 2.307 6.875 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.607 0.680 6.384 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.605 1.269 3.361 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.925 0.421 4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.273 1.876 3.238 1.00 0.00 H new ATOM 386 N SER A 29 -2.992 5.480 5.632 1.00 0.00 N ATOM 387 CA SER A 29 -2.121 6.560 5.185 1.00 0.00 C ATOM 388 C SER A 29 -1.644 7.397 6.368 1.00 0.00 C ATOM 389 O SER A 29 -0.463 7.728 6.472 1.00 0.00 O ATOM 390 CB SER A 29 -2.851 7.449 4.177 1.00 0.00 C ATOM 391 OG SER A 29 -3.328 6.690 3.079 1.00 0.00 O ATOM 0 H SER A 29 -3.891 5.437 5.151 1.00 0.00 H new ATOM 0 HA SER A 29 -1.251 6.116 4.702 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.686 7.950 4.667 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.177 8.228 3.820 1.00 0.00 H new ATOM 0 HG SER A 29 -3.792 7.281 2.450 1.00 0.00 H new ATOM 397 N MET A 30 -2.572 7.737 7.257 1.00 0.00 N ATOM 398 CA MET A 30 -2.247 8.535 8.433 1.00 0.00 C ATOM 399 C MET A 30 -1.112 7.895 9.227 1.00 0.00 C ATOM 400 O MET A 30 -0.362 8.583 9.921 1.00 0.00 O ATOM 401 CB MET A 30 -3.481 8.696 9.323 1.00 0.00 C ATOM 402 CG MET A 30 -4.734 9.090 8.559 1.00 0.00 C ATOM 403 SD MET A 30 -5.980 9.854 9.615 1.00 0.00 S ATOM 404 CE MET A 30 -6.183 11.439 8.807 1.00 0.00 C ATOM 0 H MET A 30 -3.554 7.472 7.185 1.00 0.00 H new ATOM 0 HA MET A 30 -1.921 9.519 8.096 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.665 7.759 9.848 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.276 9.451 10.082 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.466 9.782 7.761 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.159 8.205 8.084 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.925 12.029 9.345 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.231 11.970 8.802 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.517 11.284 7.781 1.00 0.00 H new ATOM 414 N HIS A 31 -0.992 6.576 9.122 1.00 0.00 N ATOM 415 CA HIS A 31 0.051 5.844 9.831 1.00 0.00 C ATOM 416 C HIS A 31 1.314 5.738 8.981 1.00 0.00 C ATOM 417 O HIS A 31 2.397 6.132 9.411 1.00 0.00 O ATOM 418 CB HIS A 31 -0.442 4.447 10.208 1.00 0.00 C ATOM 419 CG HIS A 31 0.657 3.437 10.334 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.225 3.090 11.542 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.292 2.697 9.395 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.162 2.181 11.340 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.223 1.925 10.046 1.00 0.00 N ATOM 0 H HIS A 31 -1.604 5.992 8.553 1.00 0.00 H new ATOM 0 HA HIS A 31 0.291 6.394 10.741 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.982 4.504 11.153 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.153 4.106 9.455 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.102 2.711 8.332 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.774 1.725 12.104 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.858 1.262 9.602 1.00 0.00 H new ATOM 431 N GLN A 32 1.165 5.204 7.773 1.00 0.00 N ATOM 432 CA GLN A 32 2.294 5.045 6.864 1.00 0.00 C ATOM 433 C GLN A 32 3.219 6.256 6.928 1.00 0.00 C ATOM 434 O GLN A 32 4.427 6.138 6.723 1.00 0.00 O ATOM 435 CB GLN A 32 1.797 4.843 5.431 1.00 0.00 C ATOM 436 CG GLN A 32 1.571 3.385 5.065 1.00 0.00 C ATOM 437 CD GLN A 32 2.808 2.731 4.482 1.00 0.00 C ATOM 438 OE1 GLN A 32 3.916 2.913 4.986 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.624 1.963 3.415 1.00 0.00 N ATOM 0 H GLN A 32 0.274 4.874 7.401 1.00 0.00 H new ATOM 0 HA GLN A 32 2.857 4.164 7.174 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.864 5.391 5.298 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.521 5.274 4.740 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.259 2.836 5.953 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.755 3.317 4.345 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.687 1.840 3.030 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.419 1.496 2.980 1.00 0.00 H new ATOM 448 N ARG A 33 2.643 7.419 7.214 1.00 0.00 N ATOM 449 CA ARG A 33 3.416 8.652 7.304 1.00 0.00 C ATOM 450 C ARG A 33 4.634 8.466 8.204 1.00 0.00 C ATOM 451 O ARG A 33 5.742 8.877 7.858 1.00 0.00 O ATOM 452 CB ARG A 33 2.543 9.789 7.837 1.00 0.00 C ATOM 453 CG ARG A 33 2.254 9.688 9.326 1.00 0.00 C ATOM 454 CD ARG A 33 1.286 10.769 9.781 1.00 0.00 C ATOM 455 NE ARG A 33 0.204 10.973 8.821 1.00 0.00 N ATOM 456 CZ ARG A 33 -0.484 12.105 8.719 1.00 0.00 C ATOM 457 NH1 ARG A 33 -0.202 13.130 9.513 1.00 0.00 N ATOM 458 NH2 ARG A 33 -1.454 12.215 7.821 1.00 0.00 N ATOM 0 H ARG A 33 1.644 7.533 7.387 1.00 0.00 H new ATOM 0 HA ARG A 33 3.762 8.908 6.303 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.036 10.740 7.635 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.599 9.797 7.292 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.837 8.706 9.551 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.186 9.774 9.885 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.865 10.495 10.749 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.827 11.705 9.922 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.036 10.205 8.195 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.544 13.050 10.204 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.732 13.998 9.433 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.673 11.430 7.208 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.981 13.085 7.744 1.00 0.00 H new ATOM 472 N ILE A 34 4.420 7.846 9.359 1.00 0.00 N ATOM 473 CA ILE A 34 5.500 7.605 10.308 1.00 0.00 C ATOM 474 C ILE A 34 6.743 7.075 9.603 1.00 0.00 C ATOM 475 O ILE A 34 7.870 7.339 10.026 1.00 0.00 O ATOM 476 CB ILE A 34 5.077 6.605 11.400 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.084 5.179 10.847 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.700 6.962 11.941 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.755 4.127 11.883 1.00 0.00 C ATOM 0 H ILE A 34 3.509 7.501 9.661 1.00 0.00 H new ATOM 0 HA ILE A 34 5.730 8.563 10.774 1.00 0.00 H new ATOM 0 HB ILE A 34 5.794 6.660 12.219 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.365 5.111 10.031 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.066 4.967 10.425 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.415 6.246 12.712 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.726 7.964 12.368 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.972 6.932 11.131 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.778 3.141 11.420 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.489 4.167 12.688 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.761 4.314 12.288 1.00 0.00 H new ATOM 491 N HIS A 35 6.532 6.327 8.524 1.00 0.00 N ATOM 492 CA HIS A 35 7.637 5.762 7.758 1.00 0.00 C ATOM 493 C HIS A 35 8.233 6.803 6.816 1.00 0.00 C ATOM 494 O HIS A 35 9.426 6.769 6.513 1.00 0.00 O ATOM 495 CB HIS A 35 7.162 4.547 6.960 1.00 0.00 C ATOM 496 CG HIS A 35 6.595 3.454 7.813 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.295 2.866 8.846 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.388 2.844 7.783 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.543 1.940 9.413 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.380 1.907 8.787 1.00 0.00 N ATOM 0 H HIS A 35 5.607 6.098 8.161 1.00 0.00 H new ATOM 0 HA HIS A 35 8.410 5.448 8.459 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.406 4.867 6.243 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.999 4.151 6.385 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.245 3.108 9.128 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.581 3.055 7.097 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.830 1.316 10.246 1.00 0.00 H new