USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=10 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 -144:sc= -1.14 USER MOD Set 1.2: A 18 CYS SG : rot -167:sc= -2.42 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.78! K(o=-7.5!,f=-9.5) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.14 K(o=-7.5,f=-8.1) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00473 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) USER MOD Single : A 25 LYS NZ :NH3+ -166:sc= -0.0147 (180deg=-0.186) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -1 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -140:sc= -0.164 (180deg=-2.66!) USER MOD Single : A 32 GLN : amide:sc= -0.544 K(o=-0.54,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 143 N TYR A 13 -6.238 -3.552 3.980 1.00 0.00 N ATOM 144 CA TYR A 13 -4.944 -2.978 3.628 1.00 0.00 C ATOM 145 C TYR A 13 -3.896 -3.309 4.687 1.00 0.00 C ATOM 146 O TYR A 13 -4.189 -3.324 5.882 1.00 0.00 O ATOM 147 CB TYR A 13 -5.063 -1.462 3.468 1.00 0.00 C ATOM 148 CG TYR A 13 -6.084 -1.040 2.436 1.00 0.00 C ATOM 149 CD1 TYR A 13 -7.413 -0.840 2.786 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.719 -0.841 1.110 1.00 0.00 C ATOM 151 CE1 TYR A 13 -8.350 -0.455 1.847 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.649 -0.455 0.163 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.963 -0.264 0.537 1.00 0.00 C ATOM 154 OH TYR A 13 -8.892 0.121 -0.402 1.00 0.00 O ATOM 0 HA TYR A 13 -4.626 -3.413 2.680 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.329 -1.023 4.430 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.090 -1.057 3.191 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.719 -0.988 3.811 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.691 -0.990 0.814 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.379 -0.304 2.137 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.349 -0.304 -0.863 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.456 0.213 -1.275 1.00 0.00 H new ATOM 164 N GLU A 14 -2.673 -3.573 4.237 1.00 0.00 N ATOM 165 CA GLU A 14 -1.581 -3.903 5.144 1.00 0.00 C ATOM 166 C GLU A 14 -0.333 -3.090 4.812 1.00 0.00 C ATOM 167 O GLU A 14 0.100 -3.038 3.660 1.00 0.00 O ATOM 168 CB GLU A 14 -1.263 -5.398 5.073 1.00 0.00 C ATOM 169 CG GLU A 14 -2.039 -6.234 6.076 1.00 0.00 C ATOM 170 CD GLU A 14 -1.310 -6.386 7.397 1.00 0.00 C ATOM 171 OE1 GLU A 14 -0.190 -5.847 7.521 1.00 0.00 O ATOM 172 OE2 GLU A 14 -1.858 -7.044 8.306 1.00 0.00 O ATOM 0 H GLU A 14 -2.414 -3.565 3.250 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.897 -3.654 6.157 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.479 -5.759 4.068 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.196 -5.542 5.241 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.011 -5.773 6.253 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.226 -7.221 5.653 1.00 0.00 H new ATOM 179 N CYS A 15 0.242 -2.457 5.829 1.00 0.00 N ATOM 180 CA CYS A 15 1.439 -1.645 5.647 1.00 0.00 C ATOM 181 C CYS A 15 2.652 -2.524 5.355 1.00 0.00 C ATOM 182 O CYS A 15 3.102 -3.284 6.212 1.00 0.00 O ATOM 183 CB CYS A 15 1.699 -0.796 6.893 1.00 0.00 C ATOM 184 SG CYS A 15 2.830 0.605 6.616 1.00 0.00 S ATOM 0 H CYS A 15 -0.102 -2.491 6.789 1.00 0.00 H new ATOM 0 HA CYS A 15 1.275 -0.986 4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.748 -0.413 7.264 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.112 -1.434 7.674 1.00 0.00 H new ATOM 0 HG CYS A 15 3.562 0.788 7.675 1.00 0.00 H new ATOM 189 N SER A 16 3.176 -2.413 4.139 1.00 0.00 N ATOM 190 CA SER A 16 4.335 -3.199 3.731 1.00 0.00 C ATOM 191 C SER A 16 5.585 -2.756 4.485 1.00 0.00 C ATOM 192 O SER A 16 6.569 -3.490 4.563 1.00 0.00 O ATOM 193 CB SER A 16 4.562 -3.069 2.224 1.00 0.00 C ATOM 194 OG SER A 16 3.470 -3.603 1.496 1.00 0.00 O ATOM 0 H SER A 16 2.817 -1.786 3.419 1.00 0.00 H new ATOM 0 HA SER A 16 4.137 -4.243 3.972 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.699 -2.020 1.963 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.478 -3.589 1.945 1.00 0.00 H new ATOM 0 HG SER A 16 3.639 -3.506 0.535 1.00 0.00 H new ATOM 200 N GLU A 17 5.537 -1.548 5.039 1.00 0.00 N ATOM 201 CA GLU A 17 6.665 -1.006 5.787 1.00 0.00 C ATOM 202 C GLU A 17 6.870 -1.768 7.093 1.00 0.00 C ATOM 203 O GLU A 17 7.908 -2.395 7.303 1.00 0.00 O ATOM 204 CB GLU A 17 6.445 0.480 6.079 1.00 0.00 C ATOM 205 CG GLU A 17 6.729 1.383 4.890 1.00 0.00 C ATOM 206 CD GLU A 17 5.669 1.276 3.811 1.00 0.00 C ATOM 207 OE1 GLU A 17 4.556 1.804 4.020 1.00 0.00 O ATOM 208 OE2 GLU A 17 5.951 0.666 2.760 1.00 0.00 O ATOM 0 H GLU A 17 4.730 -0.927 4.984 1.00 0.00 H new ATOM 0 HA GLU A 17 7.561 -1.120 5.177 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.414 0.630 6.400 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.084 0.777 6.911 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.793 2.417 5.230 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.700 1.126 4.467 1.00 0.00 H new ATOM 215 N CYS A 18 5.871 -1.708 7.968 1.00 0.00 N ATOM 216 CA CYS A 18 5.940 -2.391 9.255 1.00 0.00 C ATOM 217 C CYS A 18 5.135 -3.687 9.226 1.00 0.00 C ATOM 218 O CYS A 18 5.593 -4.725 9.702 1.00 0.00 O ATOM 219 CB CYS A 18 5.419 -1.479 10.367 1.00 0.00 C ATOM 220 SG CYS A 18 3.716 -0.887 10.108 1.00 0.00 S ATOM 0 H CYS A 18 5.005 -1.194 7.809 1.00 0.00 H new ATOM 0 HA CYS A 18 6.983 -2.636 9.454 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.465 -2.016 11.314 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.082 -0.618 10.456 1.00 0.00 H new ATOM 0 HG CYS A 18 3.461 0.079 10.939 1.00 0.00 H new ATOM 225 N GLY A 19 3.932 -3.618 8.663 1.00 0.00 N ATOM 226 CA GLY A 19 3.083 -4.793 8.582 1.00 0.00 C ATOM 227 C GLY A 19 1.757 -4.599 9.290 1.00 0.00 C ATOM 228 O GLY A 19 1.078 -5.568 9.631 1.00 0.00 O ATOM 0 H GLY A 19 3.531 -2.770 8.262 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.901 -5.034 7.535 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.604 -5.645 9.019 1.00 0.00 H new ATOM 232 N LYS A 20 1.386 -3.343 9.515 1.00 0.00 N ATOM 233 CA LYS A 20 0.133 -3.023 10.188 1.00 0.00 C ATOM 234 C LYS A 20 -1.061 -3.340 9.293 1.00 0.00 C ATOM 235 O LYS A 20 -0.903 -3.609 8.102 1.00 0.00 O ATOM 236 CB LYS A 20 0.106 -1.546 10.587 1.00 0.00 C ATOM 237 CG LYS A 20 1.055 -1.206 11.723 1.00 0.00 C ATOM 238 CD LYS A 20 0.376 -1.340 13.076 1.00 0.00 C ATOM 239 CE LYS A 20 1.365 -1.741 14.159 1.00 0.00 C ATOM 240 NZ LYS A 20 0.724 -1.802 15.502 1.00 0.00 N ATOM 0 H LYS A 20 1.936 -2.529 9.241 1.00 0.00 H new ATOM 0 HA LYS A 20 0.066 -3.637 11.086 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.360 -0.939 9.718 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.909 -1.276 10.879 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.922 -1.865 11.683 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.423 -0.187 11.599 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.094 -0.394 13.344 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.418 -2.084 13.014 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.794 -2.713 13.917 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.188 -1.027 14.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.432 -2.079 16.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.337 -0.868 15.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.045 -2.502 15.488 1.00 0.00 H new ATOM 254 N ALA A 21 -2.256 -3.305 9.874 1.00 0.00 N ATOM 255 CA ALA A 21 -3.477 -3.585 9.128 1.00 0.00 C ATOM 256 C ALA A 21 -4.629 -2.712 9.613 1.00 0.00 C ATOM 257 O ALA A 21 -4.913 -2.650 10.809 1.00 0.00 O ATOM 258 CB ALA A 21 -3.841 -5.057 9.246 1.00 0.00 C ATOM 0 H ALA A 21 -2.405 -3.086 10.859 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.295 -3.350 8.079 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.755 -5.252 8.684 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.031 -5.665 8.844 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.999 -5.310 10.294 1.00 0.00 H new ATOM 264 N PHE A 22 -5.290 -2.038 8.677 1.00 0.00 N ATOM 265 CA PHE A 22 -6.411 -1.167 9.009 1.00 0.00 C ATOM 266 C PHE A 22 -7.543 -1.328 8.000 1.00 0.00 C ATOM 267 O PHE A 22 -7.303 -1.486 6.802 1.00 0.00 O ATOM 268 CB PHE A 22 -5.954 0.293 9.052 1.00 0.00 C ATOM 269 CG PHE A 22 -4.537 0.464 9.519 1.00 0.00 C ATOM 270 CD1 PHE A 22 -3.482 0.358 8.628 1.00 0.00 C ATOM 271 CD2 PHE A 22 -4.260 0.733 10.850 1.00 0.00 C ATOM 272 CE1 PHE A 22 -2.177 0.515 9.055 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.957 0.891 11.284 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.914 0.783 10.385 1.00 0.00 C ATOM 0 H PHE A 22 -5.068 -2.079 7.682 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.782 -1.454 9.993 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.055 0.726 8.057 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.616 0.853 9.712 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.681 0.150 7.587 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.072 0.820 11.557 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.363 0.428 8.350 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.755 1.099 12.324 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.895 0.908 10.721 1.00 0.00 H new ATOM 284 N ILE A 23 -8.777 -1.288 8.492 1.00 0.00 N ATOM 285 CA ILE A 23 -9.946 -1.429 7.634 1.00 0.00 C ATOM 286 C ILE A 23 -10.146 -0.189 6.769 1.00 0.00 C ATOM 287 O ILE A 23 -10.466 -0.292 5.585 1.00 0.00 O ATOM 288 CB ILE A 23 -11.223 -1.677 8.458 1.00 0.00 C ATOM 289 CG1 ILE A 23 -12.430 -1.840 7.532 1.00 0.00 C ATOM 290 CG2 ILE A 23 -11.451 -0.537 9.438 1.00 0.00 C ATOM 291 CD1 ILE A 23 -12.542 -3.219 6.921 1.00 0.00 C ATOM 0 H ILE A 23 -8.992 -1.159 9.481 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.764 -2.291 6.993 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.097 -2.599 9.026 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.340 -1.625 8.093 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.367 -1.102 6.733 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.357 -0.727 10.013 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.600 -0.464 10.115 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.559 0.399 8.889 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -13.420 -3.261 6.277 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -11.649 -3.430 6.332 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -12.637 -3.961 7.713 1.00 0.00 H new ATOM 303 N GLN A 24 -9.953 0.981 7.368 1.00 0.00 N ATOM 304 CA GLN A 24 -10.111 2.241 6.652 1.00 0.00 C ATOM 305 C GLN A 24 -8.815 2.634 5.949 1.00 0.00 C ATOM 306 O GLN A 24 -7.783 2.831 6.591 1.00 0.00 O ATOM 307 CB GLN A 24 -10.539 3.350 7.615 1.00 0.00 C ATOM 308 CG GLN A 24 -11.878 3.089 8.286 1.00 0.00 C ATOM 309 CD GLN A 24 -12.574 4.365 8.716 1.00 0.00 C ATOM 310 OE1 GLN A 24 -12.578 4.717 9.896 1.00 0.00 O ATOM 311 NE2 GLN A 24 -13.167 5.067 7.758 1.00 0.00 N ATOM 0 H GLN A 24 -9.687 1.083 8.347 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.886 2.106 5.898 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.774 3.469 8.383 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.593 4.292 7.070 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.523 2.541 7.599 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.725 2.452 9.157 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.139 4.738 6.793 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.651 5.935 7.987 1.00 0.00 H new ATOM 320 N LYS A 25 -8.876 2.747 4.627 1.00 0.00 N ATOM 321 CA LYS A 25 -7.708 3.117 3.836 1.00 0.00 C ATOM 322 C LYS A 25 -7.075 4.399 4.368 1.00 0.00 C ATOM 323 O LYS A 25 -5.851 4.517 4.432 1.00 0.00 O ATOM 324 CB LYS A 25 -8.099 3.301 2.367 1.00 0.00 C ATOM 325 CG LYS A 25 -6.918 3.581 1.454 1.00 0.00 C ATOM 326 CD LYS A 25 -7.247 3.265 0.005 1.00 0.00 C ATOM 327 CE LYS A 25 -6.082 3.595 -0.916 1.00 0.00 C ATOM 328 NZ LYS A 25 -5.785 5.054 -0.932 1.00 0.00 N ATOM 0 H LYS A 25 -9.722 2.588 4.080 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.977 2.312 3.914 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.610 2.403 2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.811 4.123 2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.629 4.628 1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.062 2.986 1.772 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.499 2.209 -0.090 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.126 3.832 -0.301 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.197 3.048 -0.593 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.312 3.260 -1.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.158 5.272 -1.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.672 5.588 -1.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.317 5.323 -0.043 1.00 0.00 H new ATOM 342 N SER A 26 -7.915 5.355 4.749 1.00 0.00 N ATOM 343 CA SER A 26 -7.437 6.629 5.274 1.00 0.00 C ATOM 344 C SER A 26 -6.553 6.414 6.499 1.00 0.00 C ATOM 345 O SER A 26 -5.495 7.029 6.632 1.00 0.00 O ATOM 346 CB SER A 26 -8.618 7.532 5.635 1.00 0.00 C ATOM 347 OG SER A 26 -8.171 8.768 6.164 1.00 0.00 O ATOM 0 H SER A 26 -8.931 5.272 4.704 1.00 0.00 H new ATOM 0 HA SER A 26 -6.843 7.113 4.499 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.227 7.711 4.749 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.255 7.030 6.363 1.00 0.00 H new ATOM 0 HG SER A 26 -8.944 9.328 6.385 1.00 0.00 H new ATOM 353 N THR A 27 -6.996 5.536 7.394 1.00 0.00 N ATOM 354 CA THR A 27 -6.248 5.240 8.609 1.00 0.00 C ATOM 355 C THR A 27 -4.830 4.784 8.284 1.00 0.00 C ATOM 356 O THR A 27 -3.896 5.038 9.045 1.00 0.00 O ATOM 357 CB THR A 27 -6.946 4.152 9.447 1.00 0.00 C ATOM 358 OG1 THR A 27 -8.307 4.521 9.693 1.00 0.00 O ATOM 359 CG2 THR A 27 -6.224 3.942 10.770 1.00 0.00 C ATOM 0 H THR A 27 -7.869 5.018 7.300 1.00 0.00 H new ATOM 0 HA THR A 27 -6.206 6.163 9.188 1.00 0.00 H new ATOM 0 HB THR A 27 -6.920 3.218 8.885 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.744 3.823 10.225 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.735 3.169 11.345 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.197 3.632 10.579 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.223 4.874 11.336 1.00 0.00 H new ATOM 367 N LEU A 28 -4.675 4.110 7.150 1.00 0.00 N ATOM 368 CA LEU A 28 -3.370 3.619 6.724 1.00 0.00 C ATOM 369 C LEU A 28 -2.510 4.757 6.183 1.00 0.00 C ATOM 370 O LEU A 28 -1.371 4.945 6.611 1.00 0.00 O ATOM 371 CB LEU A 28 -3.534 2.537 5.655 1.00 0.00 C ATOM 372 CG LEU A 28 -2.343 2.333 4.718 1.00 0.00 C ATOM 373 CD1 LEU A 28 -1.125 1.863 5.498 1.00 0.00 C ATOM 374 CD2 LEU A 28 -2.692 1.338 3.621 1.00 0.00 C ATOM 0 H LEU A 28 -5.437 3.891 6.509 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.870 3.191 7.592 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.745 1.591 6.154 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.408 2.781 5.051 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.104 3.289 4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.287 1.723 4.815 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.862 2.610 6.247 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.352 0.918 5.992 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.833 1.205 2.964 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.957 0.381 4.069 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.536 1.715 3.043 1.00 0.00 H new ATOM 386 N SER A 29 -3.064 5.515 5.242 1.00 0.00 N ATOM 387 CA SER A 29 -2.347 6.634 4.642 1.00 0.00 C ATOM 388 C SER A 29 -1.806 7.572 5.717 1.00 0.00 C ATOM 389 O SER A 29 -0.701 8.100 5.596 1.00 0.00 O ATOM 390 CB SER A 29 -3.266 7.405 3.692 1.00 0.00 C ATOM 391 OG SER A 29 -2.632 8.576 3.208 1.00 0.00 O ATOM 0 H SER A 29 -4.007 5.375 4.879 1.00 0.00 H new ATOM 0 HA SER A 29 -1.505 6.233 4.077 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.546 6.767 2.854 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.187 7.674 4.210 1.00 0.00 H new ATOM 0 HG SER A 29 -3.239 9.050 2.602 1.00 0.00 H new ATOM 397 N MET A 30 -2.593 7.774 6.768 1.00 0.00 N ATOM 398 CA MET A 30 -2.193 8.647 7.866 1.00 0.00 C ATOM 399 C MET A 30 -1.177 7.954 8.768 1.00 0.00 C ATOM 400 O MET A 30 -0.498 8.602 9.566 1.00 0.00 O ATOM 401 CB MET A 30 -3.416 9.067 8.683 1.00 0.00 C ATOM 402 CG MET A 30 -4.062 7.919 9.444 1.00 0.00 C ATOM 403 SD MET A 30 -5.455 8.454 10.455 1.00 0.00 S ATOM 404 CE MET A 30 -5.259 7.397 11.888 1.00 0.00 C ATOM 0 H MET A 30 -3.511 7.345 6.883 1.00 0.00 H new ATOM 0 HA MET A 30 -1.727 9.536 7.440 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.121 9.841 9.391 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.154 9.510 8.015 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.401 7.164 8.735 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.316 7.445 10.082 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.238 7.052 12.223 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.642 6.538 11.625 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.778 7.957 12.690 1.00 0.00 H new ATOM 414 N HIS A 31 -1.077 6.635 8.637 1.00 0.00 N ATOM 415 CA HIS A 31 -0.142 5.856 9.441 1.00 0.00 C ATOM 416 C HIS A 31 1.216 5.758 8.753 1.00 0.00 C ATOM 417 O HIS A 31 2.253 5.998 9.372 1.00 0.00 O ATOM 418 CB HIS A 31 -0.700 4.455 9.694 1.00 0.00 C ATOM 419 CG HIS A 31 0.354 3.436 9.999 1.00 0.00 C ATOM 420 ND1 HIS A 31 0.658 3.028 11.281 1.00 0.00 N ATOM 421 CD2 HIS A 31 1.177 2.741 9.179 1.00 0.00 C ATOM 422 CE1 HIS A 31 1.623 2.127 11.236 1.00 0.00 C ATOM 423 NE2 HIS A 31 1.956 1.934 9.973 1.00 0.00 N ATOM 0 H HIS A 31 -1.632 6.084 7.982 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.010 6.365 10.396 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.403 4.498 10.525 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.262 4.133 8.817 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.214 2.808 8.102 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.065 1.632 12.088 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.674 1.291 9.641 1.00 0.00 H new ATOM 431 N GLN A 32 1.202 5.405 7.472 1.00 0.00 N ATOM 432 CA GLN A 32 2.433 5.274 6.702 1.00 0.00 C ATOM 433 C GLN A 32 3.347 6.473 6.931 1.00 0.00 C ATOM 434 O GLN A 32 4.562 6.382 6.756 1.00 0.00 O ATOM 435 CB GLN A 32 2.115 5.136 5.212 1.00 0.00 C ATOM 436 CG GLN A 32 1.594 3.762 4.826 1.00 0.00 C ATOM 437 CD GLN A 32 0.873 3.764 3.493 1.00 0.00 C ATOM 438 OE1 GLN A 32 0.119 4.687 3.183 1.00 0.00 O ATOM 439 NE2 GLN A 32 1.101 2.728 2.694 1.00 0.00 N ATOM 0 H GLN A 32 0.352 5.205 6.945 1.00 0.00 H new ATOM 0 HA GLN A 32 2.950 4.376 7.040 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.375 5.887 4.936 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.015 5.349 4.636 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.427 3.061 4.783 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.916 3.404 5.601 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.733 1.985 2.991 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.644 2.676 1.784 1.00 0.00 H new ATOM 448 N ARG A 33 2.755 7.597 7.322 1.00 0.00 N ATOM 449 CA ARG A 33 3.516 8.815 7.572 1.00 0.00 C ATOM 450 C ARG A 33 4.676 8.544 8.525 1.00 0.00 C ATOM 451 O ARG A 33 5.781 9.055 8.335 1.00 0.00 O ATOM 452 CB ARG A 33 2.607 9.899 8.153 1.00 0.00 C ATOM 453 CG ARG A 33 2.310 9.717 9.633 1.00 0.00 C ATOM 454 CD ARG A 33 1.472 10.863 10.178 1.00 0.00 C ATOM 455 NE ARG A 33 1.409 10.849 11.637 1.00 0.00 N ATOM 456 CZ ARG A 33 2.346 11.375 12.419 1.00 0.00 C ATOM 457 NH1 ARG A 33 3.412 11.954 11.883 1.00 0.00 N ATOM 458 NH2 ARG A 33 2.218 11.323 13.738 1.00 0.00 N ATOM 0 H ARG A 33 1.750 7.689 7.472 1.00 0.00 H new ATOM 0 HA ARG A 33 3.922 9.162 6.622 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.074 10.872 8.002 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.667 9.907 7.601 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.784 8.775 9.786 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.246 9.653 10.188 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.892 11.811 9.842 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.463 10.800 9.771 1.00 0.00 H new ATOM 0 HE ARG A 33 0.601 10.411 12.080 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.514 11.996 10.869 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.130 12.357 12.485 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.399 10.879 14.154 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.938 11.727 14.337 1.00 0.00 H new ATOM 472 N ILE A 34 4.418 7.739 9.551 1.00 0.00 N ATOM 473 CA ILE A 34 5.440 7.401 10.532 1.00 0.00 C ATOM 474 C ILE A 34 6.683 6.830 9.858 1.00 0.00 C ATOM 475 O ILE A 34 7.762 6.793 10.449 1.00 0.00 O ATOM 476 CB ILE A 34 4.917 6.384 11.563 1.00 0.00 C ATOM 477 CG1 ILE A 34 4.819 4.992 10.935 1.00 0.00 C ATOM 478 CG2 ILE A 34 3.563 6.824 12.101 1.00 0.00 C ATOM 479 CD1 ILE A 34 4.381 3.920 11.907 1.00 0.00 C ATOM 0 H ILE A 34 3.509 7.309 9.724 1.00 0.00 H new ATOM 0 HA ILE A 34 5.701 8.326 11.046 1.00 0.00 H new ATOM 0 HB ILE A 34 5.620 6.338 12.395 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.115 5.026 10.103 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.790 4.720 10.520 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.206 6.095 12.829 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.661 7.798 12.581 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.850 6.895 11.279 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.334 2.960 11.393 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.097 3.858 12.727 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.396 4.168 12.303 1.00 0.00 H new ATOM 491 N HIS A 35 6.524 6.386 8.615 1.00 0.00 N ATOM 492 CA HIS A 35 7.633 5.819 7.857 1.00 0.00 C ATOM 493 C HIS A 35 8.269 6.872 6.954 1.00 0.00 C ATOM 494 O HIS A 35 9.475 6.846 6.709 1.00 0.00 O ATOM 495 CB HIS A 35 7.153 4.634 7.019 1.00 0.00 C ATOM 496 CG HIS A 35 6.510 3.550 7.828 1.00 0.00 C ATOM 497 ND1 HIS A 35 7.102 2.987 8.939 1.00 0.00 N ATOM 498 CD2 HIS A 35 5.318 2.926 7.683 1.00 0.00 C ATOM 499 CE1 HIS A 35 6.303 2.063 9.441 1.00 0.00 C ATOM 500 NE2 HIS A 35 5.213 2.006 8.697 1.00 0.00 N ATOM 0 H HIS A 35 5.637 6.408 8.111 1.00 0.00 H new ATOM 0 HA HIS A 35 8.385 5.472 8.566 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.442 4.991 6.274 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.001 4.216 6.476 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.015 3.244 9.315 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.585 3.116 6.913 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.506 1.457 10.312 1.00 0.00 H new