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 -148:sc= -0.176 USER MOD Set 1.2: A 18 CYS SG : rot -144:sc= 0.446 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.5 X(o=-11,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -7.59! C(o=-11!,f=-16!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.024) 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= -0.432 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -164:sc= -0.0338 (180deg=-0.374) USER MOD Single : A 32 GLN : amide:sc=-0.000334 X(o=-0.00033,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.456 -3.096 4.270 1.00 0.00 N ATOM 144 CA TYR A 13 -5.301 -2.355 3.778 1.00 0.00 C ATOM 145 C TYR A 13 -4.143 -2.433 4.768 1.00 0.00 C ATOM 146 O TYR A 13 -4.108 -1.702 5.757 1.00 0.00 O ATOM 147 CB TYR A 13 -5.675 -0.893 3.528 1.00 0.00 C ATOM 148 CG TYR A 13 -6.971 -0.721 2.768 1.00 0.00 C ATOM 149 CD1 TYR A 13 -8.196 -0.803 3.417 1.00 0.00 C ATOM 150 CD2 TYR A 13 -6.969 -0.476 1.400 1.00 0.00 C ATOM 151 CE1 TYR A 13 -9.382 -0.647 2.726 1.00 0.00 C ATOM 152 CE2 TYR A 13 -8.150 -0.317 0.701 1.00 0.00 C ATOM 153 CZ TYR A 13 -9.354 -0.404 1.369 1.00 0.00 C ATOM 154 OH TYR A 13 -10.534 -0.247 0.677 1.00 0.00 O ATOM 0 HA TYR A 13 -4.984 -2.807 2.838 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.754 -0.378 4.485 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.871 -0.411 2.972 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.222 -0.992 4.480 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.028 -0.409 0.874 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.326 -0.715 3.246 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.131 -0.126 -0.362 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.339 -0.081 -0.269 1.00 0.00 H new ATOM 164 N GLU A 14 -3.196 -3.324 4.492 1.00 0.00 N ATOM 165 CA GLU A 14 -2.035 -3.498 5.357 1.00 0.00 C ATOM 166 C GLU A 14 -0.859 -2.659 4.866 1.00 0.00 C ATOM 167 O GLU A 14 -0.606 -2.568 3.664 1.00 0.00 O ATOM 168 CB GLU A 14 -1.634 -4.973 5.419 1.00 0.00 C ATOM 169 CG GLU A 14 -0.896 -5.351 6.693 1.00 0.00 C ATOM 170 CD GLU A 14 0.024 -6.541 6.503 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.319 -7.432 5.698 1.00 0.00 O ATOM 172 OE2 GLU A 14 1.085 -6.582 7.160 1.00 0.00 O ATOM 0 H GLU A 14 -3.210 -3.936 3.676 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.306 -3.161 6.357 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.530 -5.588 5.332 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.003 -5.206 4.561 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.313 -4.497 7.038 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.621 -5.578 7.475 1.00 0.00 H new ATOM 179 N CYS A 15 -0.143 -2.048 5.804 1.00 0.00 N ATOM 180 CA CYS A 15 1.006 -1.216 5.468 1.00 0.00 C ATOM 181 C CYS A 15 2.055 -2.019 4.705 1.00 0.00 C ATOM 182 O CYS A 15 2.072 -3.248 4.761 1.00 0.00 O ATOM 183 CB CYS A 15 1.623 -0.626 6.738 1.00 0.00 C ATOM 184 SG CYS A 15 2.909 0.626 6.427 1.00 0.00 S ATOM 0 H CYS A 15 -0.338 -2.114 6.803 1.00 0.00 H new ATOM 0 HA CYS A 15 0.660 -0.404 4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.832 -0.177 7.339 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.053 -1.434 7.329 1.00 0.00 H new ATOM 0 HG CYS A 15 3.799 0.578 7.373 1.00 0.00 H new ATOM 189 N SER A 16 2.929 -1.315 3.993 1.00 0.00 N ATOM 190 CA SER A 16 3.980 -1.961 3.216 1.00 0.00 C ATOM 191 C SER A 16 5.321 -1.873 3.937 1.00 0.00 C ATOM 192 O SER A 16 6.211 -2.694 3.718 1.00 0.00 O ATOM 193 CB SER A 16 4.089 -1.319 1.832 1.00 0.00 C ATOM 194 OG SER A 16 2.943 -1.601 1.048 1.00 0.00 O ATOM 0 H SER A 16 2.930 -0.296 3.938 1.00 0.00 H new ATOM 0 HA SER A 16 3.718 -3.013 3.101 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.206 -0.240 1.936 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.980 -1.689 1.325 1.00 0.00 H new ATOM 0 HG SER A 16 3.036 -1.178 0.169 1.00 0.00 H new ATOM 200 N GLU A 17 5.458 -0.870 4.799 1.00 0.00 N ATOM 201 CA GLU A 17 6.691 -0.673 5.552 1.00 0.00 C ATOM 202 C GLU A 17 6.807 -1.692 6.682 1.00 0.00 C ATOM 203 O GLU A 17 7.667 -2.573 6.654 1.00 0.00 O ATOM 204 CB GLU A 17 6.746 0.746 6.122 1.00 0.00 C ATOM 205 CG GLU A 17 7.064 1.807 5.082 1.00 0.00 C ATOM 206 CD GLU A 17 8.457 1.657 4.502 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.679 0.697 3.734 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.325 2.498 4.815 1.00 0.00 O ATOM 0 H GLU A 17 4.731 -0.182 4.993 1.00 0.00 H new ATOM 0 HA GLU A 17 7.529 -0.815 4.870 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.788 0.980 6.586 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.499 0.783 6.909 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.331 1.752 4.277 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.967 2.794 5.534 1.00 0.00 H new ATOM 215 N CYS A 18 5.935 -1.564 7.677 1.00 0.00 N ATOM 216 CA CYS A 18 5.939 -2.471 8.819 1.00 0.00 C ATOM 217 C CYS A 18 5.007 -3.655 8.575 1.00 0.00 C ATOM 218 O CYS A 18 5.393 -4.809 8.756 1.00 0.00 O ATOM 219 CB CYS A 18 5.516 -1.729 10.088 1.00 0.00 C ATOM 220 SG CYS A 18 3.920 -0.863 9.947 1.00 0.00 S ATOM 0 H CYS A 18 5.217 -0.841 7.715 1.00 0.00 H new ATOM 0 HA CYS A 18 6.953 -2.849 8.948 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.459 -2.442 10.911 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.288 -1.005 10.347 1.00 0.00 H new ATOM 0 HG CYS A 18 3.972 0.254 10.611 1.00 0.00 H new ATOM 225 N GLY A 19 3.778 -3.359 8.163 1.00 0.00 N ATOM 226 CA GLY A 19 2.811 -4.409 7.901 1.00 0.00 C ATOM 227 C GLY A 19 1.644 -4.377 8.868 1.00 0.00 C ATOM 228 O GLY A 19 1.123 -5.421 9.259 1.00 0.00 O ATOM 0 H GLY A 19 3.435 -2.411 8.006 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.437 -4.308 6.882 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.305 -5.378 7.965 1.00 0.00 H new ATOM 232 N LYS A 20 1.233 -3.175 9.257 1.00 0.00 N ATOM 233 CA LYS A 20 0.121 -3.009 10.185 1.00 0.00 C ATOM 234 C LYS A 20 -1.216 -3.144 9.463 1.00 0.00 C ATOM 235 O LYS A 20 -1.393 -2.620 8.363 1.00 0.00 O ATOM 236 CB LYS A 20 0.205 -1.646 10.876 1.00 0.00 C ATOM 237 CG LYS A 20 -0.452 -1.617 12.245 1.00 0.00 C ATOM 238 CD LYS A 20 -0.217 -0.290 12.948 1.00 0.00 C ATOM 239 CE LYS A 20 -1.078 -0.160 14.195 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.628 -1.078 15.278 1.00 0.00 N ATOM 0 H LYS A 20 1.654 -2.300 8.943 1.00 0.00 H new ATOM 0 HA LYS A 20 0.188 -3.795 10.937 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.253 -1.364 10.979 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.266 -0.896 10.240 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.523 -1.789 12.139 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.057 -2.429 12.856 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.835 -0.202 13.220 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.439 0.529 12.264 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.045 0.869 14.554 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.116 -0.376 13.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.240 -0.959 16.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.684 -2.062 14.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.355 -0.855 15.536 1.00 0.00 H new ATOM 254 N ALA A 21 -2.153 -3.847 10.088 1.00 0.00 N ATOM 255 CA ALA A 21 -3.475 -4.047 9.506 1.00 0.00 C ATOM 256 C ALA A 21 -4.457 -2.991 10.000 1.00 0.00 C ATOM 257 O ALA A 21 -4.577 -2.753 11.202 1.00 0.00 O ATOM 258 CB ALA A 21 -3.989 -5.442 9.830 1.00 0.00 C ATOM 0 H ALA A 21 -2.022 -4.288 10.998 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.388 -3.947 8.424 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.977 -5.577 9.389 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.305 -6.186 9.422 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.054 -5.564 10.911 1.00 0.00 H new ATOM 264 N PHE A 22 -5.158 -2.358 9.064 1.00 0.00 N ATOM 265 CA PHE A 22 -6.130 -1.325 9.405 1.00 0.00 C ATOM 266 C PHE A 22 -7.521 -1.699 8.900 1.00 0.00 C ATOM 267 O PHE A 22 -7.709 -2.755 8.294 1.00 0.00 O ATOM 268 CB PHE A 22 -5.705 0.020 8.812 1.00 0.00 C ATOM 269 CG PHE A 22 -4.303 0.419 9.176 1.00 0.00 C ATOM 270 CD1 PHE A 22 -4.038 1.038 10.387 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.252 0.176 8.307 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.749 1.407 10.725 1.00 0.00 C ATOM 273 CE2 PHE A 22 -1.961 0.542 8.640 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.710 1.159 9.850 1.00 0.00 C ATOM 0 H PHE A 22 -5.071 -2.542 8.065 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.167 -1.240 10.491 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.791 -0.027 7.726 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.394 0.793 9.153 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.847 1.234 11.075 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.443 -0.305 7.359 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.555 1.889 11.672 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.150 0.346 7.955 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.702 1.447 10.111 1.00 0.00 H new ATOM 284 N ILE A 23 -8.490 -0.827 9.155 1.00 0.00 N ATOM 285 CA ILE A 23 -9.863 -1.065 8.727 1.00 0.00 C ATOM 286 C ILE A 23 -10.180 -0.300 7.447 1.00 0.00 C ATOM 287 O ILE A 23 -10.844 -0.820 6.550 1.00 0.00 O ATOM 288 CB ILE A 23 -10.871 -0.658 9.818 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.303 -0.910 9.339 1.00 0.00 C ATOM 290 CG2 ILE A 23 -10.682 0.804 10.195 1.00 0.00 C ATOM 291 CD1 ILE A 23 -12.746 -2.348 9.489 1.00 0.00 C ATOM 0 H ILE A 23 -8.350 0.051 9.656 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.954 -2.135 8.540 1.00 0.00 H new ATOM 0 HB ILE A 23 -10.692 -1.267 10.704 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -12.983 -0.268 9.899 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.383 -0.621 8.291 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -11.402 1.077 10.967 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.671 0.955 10.572 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.838 1.430 9.316 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.770 -2.453 9.130 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -12.089 -2.994 8.906 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.699 -2.636 10.539 1.00 0.00 H new ATOM 303 N GLN A 24 -9.698 0.936 7.368 1.00 0.00 N ATOM 304 CA GLN A 24 -9.930 1.772 6.196 1.00 0.00 C ATOM 305 C GLN A 24 -8.620 2.070 5.473 1.00 0.00 C ATOM 306 O GLN A 24 -7.550 2.078 6.081 1.00 0.00 O ATOM 307 CB GLN A 24 -10.610 3.080 6.602 1.00 0.00 C ATOM 308 CG GLN A 24 -11.985 2.883 7.222 1.00 0.00 C ATOM 309 CD GLN A 24 -12.357 3.997 8.180 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.129 5.175 7.901 1.00 0.00 O ATOM 311 NE2 GLN A 24 -12.935 3.631 9.319 1.00 0.00 N ATOM 0 H GLN A 24 -9.145 1.380 8.101 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.584 1.227 5.516 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.972 3.606 7.312 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.704 3.719 5.724 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.732 2.825 6.430 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.008 1.931 7.752 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.106 2.644 9.510 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.208 4.337 10.002 1.00 0.00 H new ATOM 320 N LYS A 25 -8.712 2.313 4.170 1.00 0.00 N ATOM 321 CA LYS A 25 -7.535 2.613 3.362 1.00 0.00 C ATOM 322 C LYS A 25 -6.857 3.892 3.842 1.00 0.00 C ATOM 323 O LYS A 25 -5.641 3.928 4.031 1.00 0.00 O ATOM 324 CB LYS A 25 -7.925 2.751 1.888 1.00 0.00 C ATOM 325 CG LYS A 25 -6.787 2.450 0.928 1.00 0.00 C ATOM 326 CD LYS A 25 -5.980 3.697 0.611 1.00 0.00 C ATOM 327 CE LYS A 25 -5.110 3.500 -0.621 1.00 0.00 C ATOM 328 NZ LYS A 25 -4.019 4.511 -0.697 1.00 0.00 N ATOM 0 H LYS A 25 -9.590 2.308 3.650 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.831 1.788 3.469 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.756 2.078 1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.282 3.765 1.709 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.134 1.694 1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.189 2.032 0.005 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.655 4.537 0.450 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.352 3.952 1.464 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.678 2.500 -0.604 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.728 3.565 -1.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.449 4.343 -1.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.432 5.465 -0.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.414 4.432 0.145 1.00 0.00 H new ATOM 342 N SER A 26 -7.652 4.939 4.038 1.00 0.00 N ATOM 343 CA SER A 26 -7.127 6.221 4.494 1.00 0.00 C ATOM 344 C SER A 26 -6.388 6.066 5.820 1.00 0.00 C ATOM 345 O SER A 26 -5.249 6.511 5.966 1.00 0.00 O ATOM 346 CB SER A 26 -8.263 7.236 4.647 1.00 0.00 C ATOM 347 OG SER A 26 -7.765 8.503 5.041 1.00 0.00 O ATOM 0 H SER A 26 -8.661 4.925 3.888 1.00 0.00 H new ATOM 0 HA SER A 26 -6.422 6.583 3.745 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.800 7.330 3.703 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.979 6.877 5.387 1.00 0.00 H new ATOM 0 HG SER A 26 -8.510 9.134 5.130 1.00 0.00 H new ATOM 353 N THR A 27 -7.045 5.430 6.785 1.00 0.00 N ATOM 354 CA THR A 27 -6.452 5.216 8.099 1.00 0.00 C ATOM 355 C THR A 27 -4.988 4.807 7.982 1.00 0.00 C ATOM 356 O THR A 27 -4.146 5.244 8.769 1.00 0.00 O ATOM 357 CB THR A 27 -7.214 4.135 8.890 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.596 4.491 8.999 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.618 3.960 10.279 1.00 0.00 C ATOM 0 H THR A 27 -7.988 5.054 6.681 1.00 0.00 H new ATOM 0 HA THR A 27 -6.520 6.163 8.634 1.00 0.00 H new ATOM 0 HB THR A 27 -7.124 3.191 8.352 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.074 3.798 9.501 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.172 3.192 10.819 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.574 3.660 10.192 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.681 4.902 10.823 1.00 0.00 H new ATOM 367 N LEU A 28 -4.690 3.968 6.997 1.00 0.00 N ATOM 368 CA LEU A 28 -3.326 3.500 6.776 1.00 0.00 C ATOM 369 C LEU A 28 -2.422 4.646 6.333 1.00 0.00 C ATOM 370 O LEU A 28 -1.360 4.871 6.912 1.00 0.00 O ATOM 371 CB LEU A 28 -3.311 2.388 5.726 1.00 0.00 C ATOM 372 CG LEU A 28 -2.009 2.225 4.940 1.00 0.00 C ATOM 373 CD1 LEU A 28 -0.902 1.703 5.843 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.215 1.294 3.754 1.00 0.00 C ATOM 0 H LEU A 28 -5.375 3.597 6.338 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.946 3.106 7.719 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.533 1.443 6.223 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.119 2.573 5.018 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.711 3.203 4.562 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.017 1.593 5.266 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.736 2.406 6.659 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.192 0.735 6.251 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.278 1.190 3.206 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.537 0.316 4.111 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.977 1.709 3.094 1.00 0.00 H new ATOM 386 N SER A 29 -2.854 5.369 5.305 1.00 0.00 N ATOM 387 CA SER A 29 -2.083 6.492 4.783 1.00 0.00 C ATOM 388 C SER A 29 -1.608 7.398 5.915 1.00 0.00 C ATOM 389 O SER A 29 -0.451 7.815 5.947 1.00 0.00 O ATOM 390 CB SER A 29 -2.923 7.296 3.788 1.00 0.00 C ATOM 391 OG SER A 29 -2.193 8.398 3.279 1.00 0.00 O ATOM 0 H SER A 29 -3.733 5.198 4.817 1.00 0.00 H new ATOM 0 HA SER A 29 -1.208 6.093 4.270 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.235 6.651 2.966 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.830 7.651 4.277 1.00 0.00 H new ATOM 0 HG SER A 29 -2.751 8.895 2.645 1.00 0.00 H new ATOM 397 N MET A 30 -2.512 7.698 6.842 1.00 0.00 N ATOM 398 CA MET A 30 -2.186 8.554 7.977 1.00 0.00 C ATOM 399 C MET A 30 -1.080 7.934 8.825 1.00 0.00 C ATOM 400 O MET A 30 -0.328 8.642 9.496 1.00 0.00 O ATOM 401 CB MET A 30 -3.430 8.794 8.835 1.00 0.00 C ATOM 402 CG MET A 30 -4.650 9.214 8.033 1.00 0.00 C ATOM 403 SD MET A 30 -4.397 10.759 7.139 1.00 0.00 S ATOM 404 CE MET A 30 -4.258 11.917 8.498 1.00 0.00 C ATOM 0 H MET A 30 -3.475 7.362 6.830 1.00 0.00 H new ATOM 0 HA MET A 30 -1.830 9.509 7.591 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.663 7.882 9.385 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.209 9.564 9.574 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.902 8.426 7.324 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.501 9.323 8.705 1.00 0.00 H new ATOM 0 HE1 MET A 30 -4.383 12.933 8.124 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.030 11.704 9.238 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.276 11.819 8.960 1.00 0.00 H new ATOM 414 N HIS A 31 -0.987 6.609 8.792 1.00 0.00 N ATOM 415 CA HIS A 31 0.027 5.894 9.558 1.00 0.00 C ATOM 416 C HIS A 31 1.353 5.859 8.804 1.00 0.00 C ATOM 417 O HIS A 31 2.398 6.208 9.352 1.00 0.00 O ATOM 418 CB HIS A 31 -0.439 4.469 9.858 1.00 0.00 C ATOM 419 CG HIS A 31 0.683 3.489 10.001 1.00 0.00 C ATOM 420 ND1 HIS A 31 1.204 3.114 11.222 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.384 2.803 9.068 1.00 0.00 C ATOM 422 CE1 HIS A 31 2.178 2.241 11.033 1.00 0.00 C ATOM 423 NE2 HIS A 31 2.308 2.035 9.735 1.00 0.00 N ATOM 0 H HIS A 31 -1.602 6.008 8.243 1.00 0.00 H new ATOM 0 HA HIS A 31 0.177 6.425 10.498 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.026 4.473 10.777 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.101 4.136 9.059 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.243 2.850 7.998 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.768 1.775 11.809 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.984 1.408 9.299 1.00 0.00 H new ATOM 431 N GLN A 32 1.301 5.436 7.545 1.00 0.00 N ATOM 432 CA GLN A 32 2.499 5.354 6.717 1.00 0.00 C ATOM 433 C GLN A 32 3.429 6.533 6.987 1.00 0.00 C ATOM 434 O GLN A 32 4.641 6.436 6.797 1.00 0.00 O ATOM 435 CB GLN A 32 2.119 5.318 5.236 1.00 0.00 C ATOM 436 CG GLN A 32 1.907 3.912 4.696 1.00 0.00 C ATOM 437 CD GLN A 32 2.253 3.793 3.226 1.00 0.00 C ATOM 438 OE1 GLN A 32 3.373 4.099 2.813 1.00 0.00 O ATOM 439 NE2 GLN A 32 1.293 3.347 2.425 1.00 0.00 N ATOM 0 H GLN A 32 0.443 5.145 7.076 1.00 0.00 H new ATOM 0 HA GLN A 32 3.025 4.434 6.973 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.207 5.896 5.089 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.902 5.807 4.656 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.517 3.212 5.267 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.867 3.623 4.845 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.380 3.105 2.809 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.469 3.246 1.425 1.00 0.00 H new ATOM 448 N ARG A 33 2.852 7.645 7.431 1.00 0.00 N ATOM 449 CA ARG A 33 3.629 8.843 7.725 1.00 0.00 C ATOM 450 C ARG A 33 4.757 8.532 8.705 1.00 0.00 C ATOM 451 O ARG A 33 5.906 8.916 8.486 1.00 0.00 O ATOM 452 CB ARG A 33 2.725 9.934 8.301 1.00 0.00 C ATOM 453 CG ARG A 33 2.480 9.797 9.794 1.00 0.00 C ATOM 454 CD ARG A 33 1.601 10.922 10.320 1.00 0.00 C ATOM 455 NE ARG A 33 2.380 12.105 10.673 1.00 0.00 N ATOM 456 CZ ARG A 33 2.699 13.060 9.806 1.00 0.00 C ATOM 457 NH1 ARG A 33 2.308 12.971 8.543 1.00 0.00 N ATOM 458 NH2 ARG A 33 3.411 14.108 10.203 1.00 0.00 N ATOM 0 H ARG A 33 1.850 7.741 7.595 1.00 0.00 H new ATOM 0 HA ARG A 33 4.068 9.199 6.793 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.173 10.908 8.103 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.767 9.912 7.781 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.006 8.837 9.999 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.433 9.801 10.322 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.861 11.187 9.565 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.053 10.574 11.196 1.00 0.00 H new ATOM 0 HE ARG A 33 2.697 12.204 11.638 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.761 12.168 8.234 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.554 13.706 7.880 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.714 14.181 11.174 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.655 14.841 9.537 1.00 0.00 H new ATOM 472 N ILE A 34 4.420 7.836 9.786 1.00 0.00 N ATOM 473 CA ILE A 34 5.404 7.474 10.798 1.00 0.00 C ATOM 474 C ILE A 34 6.679 6.938 10.158 1.00 0.00 C ATOM 475 O ILE A 34 7.770 7.073 10.714 1.00 0.00 O ATOM 476 CB ILE A 34 4.847 6.418 11.771 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.769 5.052 11.085 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.478 6.839 12.284 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.555 3.904 12.047 1.00 0.00 C ATOM 0 H ILE A 34 3.473 7.512 9.983 1.00 0.00 H new ATOM 0 HA ILE A 34 5.635 8.383 11.354 1.00 0.00 H new ATOM 0 HB ILE A 34 5.523 6.338 12.623 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.955 5.064 10.360 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.690 4.881 10.527 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.098 6.082 12.970 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.562 7.792 12.806 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.791 6.944 11.444 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.510 2.967 11.491 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.381 3.865 12.757 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.620 4.051 12.587 1.00 0.00 H new ATOM 491 N HIS A 35 6.536 6.329 8.985 1.00 0.00 N ATOM 492 CA HIS A 35 7.678 5.774 8.267 1.00 0.00 C ATOM 493 C HIS A 35 8.446 6.872 7.537 1.00 0.00 C ATOM 494 O HIS A 35 9.677 6.856 7.492 1.00 0.00 O ATOM 495 CB HIS A 35 7.213 4.712 7.270 1.00 0.00 C ATOM 496 CG HIS A 35 6.737 3.449 7.919 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.584 2.560 8.547 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.493 2.929 8.037 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.882 1.547 9.021 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.610 1.746 8.726 1.00 0.00 N ATOM 0 H HIS A 35 5.641 6.207 8.512 1.00 0.00 H new ATOM 0 HA HIS A 35 8.344 5.311 8.995 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.408 5.124 6.662 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.034 4.476 6.594 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.579 3.363 7.660 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.280 0.699 9.559 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.840 1.123 8.970 1.00 0.00 H new