USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=9 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 -30:sc= -0.906 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= -1.88 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.352 K(o=-7.4,f=-10) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.736 X(o=-7.4,f=-7.2) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -3.56! C(o=-7.4!,f=-10!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -51:sc= 0.1 USER MOD Single : A 20 LYS NZ :NH3+ -117:sc= -1.88! (180deg=-3.57!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 25 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00189) 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 -6.435 -3.465 4.145 1.00 0.00 N ATOM 144 CA TYR A 13 -5.322 -2.574 3.840 1.00 0.00 C ATOM 145 C TYR A 13 -4.209 -2.716 4.874 1.00 0.00 C ATOM 146 O TYR A 13 -4.319 -2.215 5.992 1.00 0.00 O ATOM 147 CB TYR A 13 -5.803 -1.122 3.789 1.00 0.00 C ATOM 148 CG TYR A 13 -6.690 -0.820 2.602 1.00 0.00 C ATOM 149 CD1 TYR A 13 -8.023 -1.210 2.588 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.194 -0.142 1.494 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.836 -0.936 1.505 1.00 0.00 C ATOM 152 CE2 TYR A 13 -7.000 0.137 0.408 1.00 0.00 C ATOM 153 CZ TYR A 13 -8.320 -0.262 0.418 1.00 0.00 C ATOM 154 OH TYR A 13 -9.127 0.014 -0.662 1.00 0.00 O ATOM 0 HA TYR A 13 -4.924 -2.853 2.865 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.347 -0.896 4.706 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.936 -0.462 3.762 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.431 -1.736 3.438 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.161 0.172 1.483 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.870 -1.248 1.510 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.599 0.665 -0.445 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.610 0.495 -1.342 1.00 0.00 H new ATOM 164 N GLU A 14 -3.139 -3.404 4.490 1.00 0.00 N ATOM 165 CA GLU A 14 -2.005 -3.613 5.384 1.00 0.00 C ATOM 166 C GLU A 14 -0.830 -2.723 4.989 1.00 0.00 C ATOM 167 O GLU A 14 -0.689 -2.340 3.828 1.00 0.00 O ATOM 168 CB GLU A 14 -1.576 -5.082 5.364 1.00 0.00 C ATOM 169 CG GLU A 14 -2.353 -5.956 6.335 1.00 0.00 C ATOM 170 CD GLU A 14 -1.688 -7.298 6.572 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.805 -7.376 7.451 1.00 0.00 O ATOM 172 OE2 GLU A 14 -2.051 -8.270 5.877 1.00 0.00 O ATOM 0 H GLU A 14 -3.033 -3.826 3.567 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.317 -3.347 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.701 -5.475 4.355 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.514 -5.145 5.601 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.457 -5.433 7.286 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.359 -6.117 5.948 1.00 0.00 H new ATOM 179 N CYS A 15 0.011 -2.398 5.965 1.00 0.00 N ATOM 180 CA CYS A 15 1.174 -1.553 5.722 1.00 0.00 C ATOM 181 C CYS A 15 2.364 -2.386 5.255 1.00 0.00 C ATOM 182 O CYS A 15 2.845 -3.259 5.976 1.00 0.00 O ATOM 183 CB CYS A 15 1.544 -0.782 6.991 1.00 0.00 C ATOM 184 SG CYS A 15 2.594 0.677 6.696 1.00 0.00 S ATOM 0 H CYS A 15 -0.091 -2.707 6.932 1.00 0.00 H new ATOM 0 HA CYS A 15 0.918 -0.844 4.935 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.629 -0.463 7.489 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.060 -1.456 7.675 1.00 0.00 H new ATOM 0 HG CYS A 15 3.339 0.471 5.651 1.00 0.00 H new ATOM 189 N SER A 16 2.833 -2.109 4.043 1.00 0.00 N ATOM 190 CA SER A 16 3.965 -2.834 3.476 1.00 0.00 C ATOM 191 C SER A 16 5.286 -2.228 3.940 1.00 0.00 C ATOM 192 O SER A 16 6.325 -2.426 3.311 1.00 0.00 O ATOM 193 CB SER A 16 3.892 -2.822 1.948 1.00 0.00 C ATOM 194 OG SER A 16 4.668 -3.870 1.393 1.00 0.00 O ATOM 0 H SER A 16 2.447 -1.388 3.434 1.00 0.00 H new ATOM 0 HA SER A 16 3.917 -3.865 3.826 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.855 -2.925 1.629 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.247 -1.863 1.571 1.00 0.00 H new ATOM 0 HG SER A 16 5.571 -3.844 1.772 1.00 0.00 H new ATOM 200 N GLU A 17 5.236 -1.488 5.043 1.00 0.00 N ATOM 201 CA GLU A 17 6.428 -0.852 5.590 1.00 0.00 C ATOM 202 C GLU A 17 6.821 -1.486 6.922 1.00 0.00 C ATOM 203 O GLU A 17 8.001 -1.717 7.189 1.00 0.00 O ATOM 204 CB GLU A 17 6.193 0.648 5.777 1.00 0.00 C ATOM 205 CG GLU A 17 5.741 1.356 4.510 1.00 0.00 C ATOM 206 CD GLU A 17 6.903 1.820 3.655 1.00 0.00 C ATOM 207 OE1 GLU A 17 7.911 1.086 3.577 1.00 0.00 O ATOM 208 OE2 GLU A 17 6.806 2.915 3.064 1.00 0.00 O ATOM 0 H GLU A 17 4.383 -1.314 5.575 1.00 0.00 H new ATOM 0 HA GLU A 17 7.244 -0.999 4.882 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.442 0.796 6.553 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.114 1.110 6.132 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.112 0.683 3.927 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.126 2.215 4.778 1.00 0.00 H new ATOM 215 N CYS A 18 5.824 -1.765 7.754 1.00 0.00 N ATOM 216 CA CYS A 18 6.062 -2.371 9.059 1.00 0.00 C ATOM 217 C CYS A 18 5.333 -3.706 9.180 1.00 0.00 C ATOM 218 O CYS A 18 5.889 -4.686 9.674 1.00 0.00 O ATOM 219 CB CYS A 18 5.609 -1.426 10.174 1.00 0.00 C ATOM 220 SG CYS A 18 3.868 -0.907 10.046 1.00 0.00 S ATOM 0 H CYS A 18 4.842 -1.581 7.548 1.00 0.00 H new ATOM 0 HA CYS A 18 7.132 -2.552 9.158 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.761 -1.916 11.136 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.243 -0.539 10.164 1.00 0.00 H new ATOM 0 HG CYS A 18 3.649 -0.410 8.865 1.00 0.00 H new ATOM 225 N GLY A 19 4.084 -3.735 8.725 1.00 0.00 N ATOM 226 CA GLY A 19 3.299 -4.954 8.791 1.00 0.00 C ATOM 227 C GLY A 19 2.016 -4.775 9.578 1.00 0.00 C ATOM 228 O GLY A 19 1.524 -5.716 10.200 1.00 0.00 O ATOM 0 H GLY A 19 3.602 -2.937 8.312 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.059 -5.283 7.780 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.896 -5.743 9.249 1.00 0.00 H new ATOM 232 N LYS A 20 1.473 -3.563 9.553 1.00 0.00 N ATOM 233 CA LYS A 20 0.239 -3.262 10.269 1.00 0.00 C ATOM 234 C LYS A 20 -0.981 -3.636 9.434 1.00 0.00 C ATOM 235 O LYS A 20 -0.851 -4.189 8.342 1.00 0.00 O ATOM 236 CB LYS A 20 0.185 -1.776 10.632 1.00 0.00 C ATOM 237 CG LYS A 20 1.207 -1.368 11.679 1.00 0.00 C ATOM 238 CD LYS A 20 0.647 -1.497 13.086 1.00 0.00 C ATOM 239 CE LYS A 20 0.418 -2.952 13.464 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.952 -3.410 13.100 1.00 0.00 N ATOM 0 H LYS A 20 1.868 -2.772 9.044 1.00 0.00 H new ATOM 0 HA LYS A 20 0.226 -3.855 11.184 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.345 -1.184 9.731 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.813 -1.536 10.998 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.097 -1.990 11.582 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.518 -0.338 11.503 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.336 -1.040 13.796 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.293 -0.950 13.156 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.156 -3.578 12.962 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.570 -3.077 14.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.471 -3.671 13.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.456 -2.643 12.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.886 -4.236 12.472 1.00 0.00 H new ATOM 254 N ALA A 21 -2.165 -3.331 9.954 1.00 0.00 N ATOM 255 CA ALA A 21 -3.408 -3.632 9.254 1.00 0.00 C ATOM 256 C ALA A 21 -4.493 -2.619 9.601 1.00 0.00 C ATOM 257 O ALA A 21 -4.711 -2.304 10.771 1.00 0.00 O ATOM 258 CB ALA A 21 -3.872 -5.042 9.587 1.00 0.00 C ATOM 0 H ALA A 21 -2.290 -2.875 10.858 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.218 -3.567 8.183 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.801 -5.254 9.058 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.109 -5.758 9.281 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.039 -5.126 10.661 1.00 0.00 H new ATOM 264 N PHE A 22 -5.171 -2.111 8.577 1.00 0.00 N ATOM 265 CA PHE A 22 -6.234 -1.132 8.774 1.00 0.00 C ATOM 266 C PHE A 22 -7.428 -1.437 7.875 1.00 0.00 C ATOM 267 O PHE A 22 -7.268 -1.735 6.691 1.00 0.00 O ATOM 268 CB PHE A 22 -5.715 0.279 8.490 1.00 0.00 C ATOM 269 CG PHE A 22 -4.371 0.558 9.101 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.207 0.194 8.443 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.272 1.185 10.333 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.970 0.449 9.003 1.00 0.00 C ATOM 273 CE2 PHE A 22 -3.037 1.442 10.898 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.885 1.075 10.232 1.00 0.00 C ATOM 0 H PHE A 22 -5.003 -2.361 7.602 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.560 -1.190 9.813 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.652 0.424 7.412 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.435 1.005 8.868 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.267 -0.294 7.482 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.170 1.476 10.858 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.070 0.159 8.481 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.973 1.929 11.860 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.919 1.277 10.671 1.00 0.00 H new ATOM 284 N ILE A 23 -8.626 -1.361 8.447 1.00 0.00 N ATOM 285 CA ILE A 23 -9.847 -1.628 7.698 1.00 0.00 C ATOM 286 C ILE A 23 -10.114 -0.532 6.672 1.00 0.00 C ATOM 287 O ILE A 23 -10.785 -0.761 5.666 1.00 0.00 O ATOM 288 CB ILE A 23 -11.065 -1.750 8.632 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.321 -2.092 7.828 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.265 -0.459 9.412 1.00 0.00 C ATOM 291 CD1 ILE A 23 -13.512 -2.449 8.689 1.00 0.00 C ATOM 0 H ILE A 23 -8.776 -1.117 9.426 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.699 -2.577 7.182 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.880 -2.557 9.342 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.581 -1.242 7.197 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.101 -2.927 7.163 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.130 -0.560 10.068 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.377 -0.254 10.011 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.431 0.364 8.717 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -14.366 -2.680 8.052 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.271 -3.318 9.301 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -13.759 -1.607 9.336 1.00 0.00 H new ATOM 303 N GLN A 24 -9.584 0.658 6.935 1.00 0.00 N ATOM 304 CA GLN A 24 -9.765 1.790 6.033 1.00 0.00 C ATOM 305 C GLN A 24 -8.422 2.283 5.503 1.00 0.00 C ATOM 306 O GLN A 24 -7.446 2.379 6.247 1.00 0.00 O ATOM 307 CB GLN A 24 -10.493 2.929 6.750 1.00 0.00 C ATOM 308 CG GLN A 24 -12.003 2.760 6.782 1.00 0.00 C ATOM 309 CD GLN A 24 -12.700 3.880 7.529 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.240 4.318 8.584 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.816 4.350 6.985 1.00 0.00 N ATOM 0 H GLN A 24 -9.026 0.864 7.764 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.369 1.457 5.189 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.122 3.000 7.772 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.251 3.871 6.257 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.382 2.719 5.761 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.248 1.807 7.252 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.161 3.957 6.109 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.328 5.104 7.443 1.00 0.00 H new ATOM 320 N LYS A 25 -8.380 2.594 4.212 1.00 0.00 N ATOM 321 CA LYS A 25 -7.158 3.079 3.581 1.00 0.00 C ATOM 322 C LYS A 25 -6.772 4.450 4.124 1.00 0.00 C ATOM 323 O LYS A 25 -5.599 4.717 4.384 1.00 0.00 O ATOM 324 CB LYS A 25 -7.339 3.153 2.063 1.00 0.00 C ATOM 325 CG LYS A 25 -6.237 3.922 1.356 1.00 0.00 C ATOM 326 CD LYS A 25 -4.981 3.081 1.201 1.00 0.00 C ATOM 327 CE LYS A 25 -3.988 3.733 0.251 1.00 0.00 C ATOM 328 NZ LYS A 25 -4.380 3.548 -1.174 1.00 0.00 N ATOM 0 H LYS A 25 -9.179 2.519 3.582 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.356 2.378 3.812 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.380 2.141 1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.298 3.623 1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.587 4.240 0.374 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.004 4.826 1.919 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.514 2.939 2.176 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.248 2.092 0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.918 4.798 0.473 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.997 3.308 0.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.661 3.977 -1.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.455 2.532 -1.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.299 4.005 -1.344 1.00 0.00 H new ATOM 342 N SER A 26 -7.766 5.316 4.296 1.00 0.00 N ATOM 343 CA SER A 26 -7.529 6.661 4.807 1.00 0.00 C ATOM 344 C SER A 26 -6.808 6.612 6.151 1.00 0.00 C ATOM 345 O SER A 26 -5.860 7.361 6.388 1.00 0.00 O ATOM 346 CB SER A 26 -8.852 7.414 4.952 1.00 0.00 C ATOM 347 OG SER A 26 -9.468 7.611 3.691 1.00 0.00 O ATOM 0 H SER A 26 -8.743 5.110 4.089 1.00 0.00 H new ATOM 0 HA SER A 26 -6.895 7.188 4.094 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.523 6.855 5.604 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.675 8.378 5.428 1.00 0.00 H new ATOM 0 HG SER A 26 -10.313 8.093 3.811 1.00 0.00 H new ATOM 353 N THR A 27 -7.266 5.724 7.028 1.00 0.00 N ATOM 354 CA THR A 27 -6.667 5.577 8.349 1.00 0.00 C ATOM 355 C THR A 27 -5.218 5.116 8.248 1.00 0.00 C ATOM 356 O THR A 27 -4.354 5.579 8.994 1.00 0.00 O ATOM 357 CB THR A 27 -7.454 4.575 9.214 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.739 5.114 9.542 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.694 4.248 10.491 1.00 0.00 C ATOM 0 H THR A 27 -8.049 5.096 6.847 1.00 0.00 H new ATOM 0 HA THR A 27 -6.700 6.558 8.822 1.00 0.00 H new ATOM 0 HB THR A 27 -7.582 3.657 8.641 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.234 4.470 10.091 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.270 3.539 11.085 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.729 3.810 10.238 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.539 5.161 11.066 1.00 0.00 H new ATOM 367 N LEU A 28 -4.957 4.201 7.320 1.00 0.00 N ATOM 368 CA LEU A 28 -3.610 3.677 7.120 1.00 0.00 C ATOM 369 C LEU A 28 -2.664 4.774 6.641 1.00 0.00 C ATOM 370 O LEU A 28 -1.546 4.903 7.138 1.00 0.00 O ATOM 371 CB LEU A 28 -3.633 2.530 6.108 1.00 0.00 C ATOM 372 CG LEU A 28 -2.347 2.314 5.309 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.230 1.826 6.218 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.584 1.328 4.175 1.00 0.00 C ATOM 0 H LEU A 28 -5.660 3.807 6.695 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.247 3.302 8.077 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.866 1.607 6.640 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.448 2.708 5.406 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.045 3.268 4.877 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.323 1.678 5.632 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.043 2.567 6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.522 0.883 6.679 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.659 1.186 3.617 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.910 0.373 4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.353 1.718 3.509 1.00 0.00 H new ATOM 386 N SER A 29 -3.122 5.563 5.674 1.00 0.00 N ATOM 387 CA SER A 29 -2.317 6.648 5.127 1.00 0.00 C ATOM 388 C SER A 29 -1.781 7.543 6.242 1.00 0.00 C ATOM 389 O SER A 29 -0.639 7.997 6.193 1.00 0.00 O ATOM 390 CB SER A 29 -3.143 7.479 4.143 1.00 0.00 C ATOM 391 OG SER A 29 -2.492 8.700 3.835 1.00 0.00 O ATOM 0 H SER A 29 -4.047 5.471 5.253 1.00 0.00 H new ATOM 0 HA SER A 29 -1.471 6.209 4.599 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.306 6.909 3.228 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.125 7.684 4.570 1.00 0.00 H new ATOM 0 HG SER A 29 -3.039 9.212 3.203 1.00 0.00 H new ATOM 397 N MET A 30 -2.617 7.791 7.245 1.00 0.00 N ATOM 398 CA MET A 30 -2.228 8.630 8.373 1.00 0.00 C ATOM 399 C MET A 30 -1.104 7.979 9.172 1.00 0.00 C ATOM 400 O MET A 30 -0.348 8.660 9.866 1.00 0.00 O ATOM 401 CB MET A 30 -3.431 8.891 9.280 1.00 0.00 C ATOM 402 CG MET A 30 -4.669 9.357 8.531 1.00 0.00 C ATOM 403 SD MET A 30 -4.746 11.151 8.366 1.00 0.00 S ATOM 404 CE MET A 30 -5.521 11.310 6.759 1.00 0.00 C ATOM 0 H MET A 30 -3.567 7.424 7.300 1.00 0.00 H new ATOM 0 HA MET A 30 -1.866 9.580 7.980 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.669 7.978 9.825 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.160 9.643 10.021 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.681 8.904 7.540 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.559 9.005 9.053 1.00 0.00 H new ATOM 0 HE1 MET A 30 -5.638 12.366 6.514 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.897 10.829 6.005 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.500 10.832 6.778 1.00 0.00 H new ATOM 414 N HIS A 31 -1.001 6.658 9.072 1.00 0.00 N ATOM 415 CA HIS A 31 0.032 5.915 9.786 1.00 0.00 C ATOM 416 C HIS A 31 1.317 5.846 8.967 1.00 0.00 C ATOM 417 O HIS A 31 2.387 6.224 9.442 1.00 0.00 O ATOM 418 CB HIS A 31 -0.457 4.503 10.109 1.00 0.00 C ATOM 419 CG HIS A 31 0.648 3.501 10.238 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.295 3.242 11.428 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.221 2.691 9.317 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.218 2.317 11.233 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.193 1.966 9.960 1.00 0.00 N ATOM 0 H HIS A 31 -1.620 6.080 8.504 1.00 0.00 H new ATOM 0 HA HIS A 31 0.244 6.440 10.717 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.024 4.528 11.040 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.142 4.177 9.327 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.961 2.627 8.271 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.880 1.916 11.986 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.798 1.269 9.525 1.00 0.00 H new ATOM 431 N GLN A 32 1.202 5.361 7.735 1.00 0.00 N ATOM 432 CA GLN A 32 2.356 5.241 6.851 1.00 0.00 C ATOM 433 C GLN A 32 3.258 6.465 6.965 1.00 0.00 C ATOM 434 O GLN A 32 4.455 6.395 6.685 1.00 0.00 O ATOM 435 CB GLN A 32 1.898 5.064 5.402 1.00 0.00 C ATOM 436 CG GLN A 32 1.137 3.770 5.159 1.00 0.00 C ATOM 437 CD GLN A 32 1.079 3.395 3.691 1.00 0.00 C ATOM 438 OE1 GLN A 32 1.184 4.253 2.814 1.00 0.00 O ATOM 439 NE2 GLN A 32 0.913 2.106 3.416 1.00 0.00 N ATOM 0 H GLN A 32 0.322 5.045 7.326 1.00 0.00 H new ATOM 0 HA GLN A 32 2.926 4.363 7.155 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.264 5.906 5.124 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.770 5.092 4.748 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.611 2.963 5.718 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.123 3.871 5.545 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.831 1.429 4.175 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.868 1.793 2.446 1.00 0.00 H new ATOM 448 N ARG A 33 2.677 7.587 7.379 1.00 0.00 N ATOM 449 CA ARG A 33 3.428 8.827 7.529 1.00 0.00 C ATOM 450 C ARG A 33 4.710 8.593 8.324 1.00 0.00 C ATOM 451 O ARG A 33 5.772 9.107 7.972 1.00 0.00 O ATOM 452 CB ARG A 33 2.571 9.887 8.222 1.00 0.00 C ATOM 453 CG ARG A 33 2.472 9.701 9.728 1.00 0.00 C ATOM 454 CD ARG A 33 1.670 10.819 10.376 1.00 0.00 C ATOM 455 NE ARG A 33 2.459 12.038 10.534 1.00 0.00 N ATOM 456 CZ ARG A 33 1.946 13.200 10.922 1.00 0.00 C ATOM 457 NH1 ARG A 33 0.652 13.300 11.192 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.728 14.265 11.043 1.00 0.00 N ATOM 0 H ARG A 33 1.688 7.662 7.616 1.00 0.00 H new ATOM 0 HA ARG A 33 3.697 9.182 6.534 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.987 10.872 8.013 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.568 9.867 7.795 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.004 8.742 9.947 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.473 9.673 10.159 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.790 11.033 9.769 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.312 10.490 11.352 1.00 0.00 H new ATOM 0 HE ARG A 33 3.459 11.994 10.336 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.048 12.483 11.102 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.261 14.194 11.490 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.724 14.192 10.838 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.333 15.157 11.341 1.00 0.00 H new ATOM 472 N ILE A 34 4.601 7.817 9.397 1.00 0.00 N ATOM 473 CA ILE A 34 5.750 7.516 10.240 1.00 0.00 C ATOM 474 C ILE A 34 6.883 6.899 9.427 1.00 0.00 C ATOM 475 O ILE A 34 8.054 7.007 9.792 1.00 0.00 O ATOM 476 CB ILE A 34 5.373 6.556 11.384 1.00 0.00 C ATOM 477 CG1 ILE A 34 5.016 5.177 10.825 1.00 0.00 C ATOM 478 CG2 ILE A 34 4.215 7.122 12.191 1.00 0.00 C ATOM 479 CD1 ILE A 34 5.238 4.050 11.808 1.00 0.00 C ATOM 0 H ILE A 34 3.729 7.386 9.703 1.00 0.00 H new ATOM 0 HA ILE A 34 6.085 8.462 10.665 1.00 0.00 H new ATOM 0 HB ILE A 34 6.232 6.448 12.046 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.970 5.179 10.517 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.612 4.991 9.931 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.961 6.432 12.995 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.503 8.084 12.615 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.350 7.257 11.541 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.964 3.103 11.343 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.288 4.022 12.098 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.622 4.212 12.692 1.00 0.00 H new ATOM 491 N HIS A 35 6.527 6.254 8.320 1.00 0.00 N ATOM 492 CA HIS A 35 7.514 5.622 7.452 1.00 0.00 C ATOM 493 C HIS A 35 8.020 6.604 6.400 1.00 0.00 C ATOM 494 O HIS A 35 8.677 6.211 5.436 1.00 0.00 O ATOM 495 CB HIS A 35 6.912 4.392 6.772 1.00 0.00 C ATOM 496 CG HIS A 35 6.444 3.344 7.735 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.248 2.817 8.723 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.246 2.726 7.857 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.566 1.920 9.411 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.348 1.845 8.906 1.00 0.00 N ATOM 0 H HIS A 35 5.562 6.155 8.003 1.00 0.00 H new ATOM 0 HA HIS A 35 8.358 5.311 8.068 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.072 4.705 6.152 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.656 3.955 6.105 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.373 2.894 7.244 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.941 1.345 10.245 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.604 1.233 9.240 1.00 0.00 H new