USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 181 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 130:sc= -0.337 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= -0.38 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.437 K(o=-3.4,f=-9.5!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -3.12 K(o=-3.4,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= -0.0536 (180deg=-0.391) USER MOD Single : A 16 ASN : amide:sc= -0.0121 X(o=-0.012,f=-0.021) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 25 ASN : amide:sc= -2.27 X(o=-2.3,f=-2.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.509 X(o=-0.51,f=-0.14) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= 0.462 F(o=-1.3,f=0.46) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.003 -3.491 -2.234 1.00 0.00 N ATOM 136 CA TYR A 13 -1.685 -2.915 -1.995 1.00 0.00 C ATOM 137 C TYR A 13 -0.654 -4.007 -1.723 1.00 0.00 C ATOM 138 O TYR A 13 -0.678 -4.653 -0.675 1.00 0.00 O ATOM 139 CB TYR A 13 -1.736 -1.941 -0.817 1.00 0.00 C ATOM 140 CG TYR A 13 -2.752 -0.835 -0.989 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.416 0.350 -1.632 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.049 -0.975 -0.510 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.341 1.363 -1.792 1.00 0.00 C ATOM 144 CE2 TYR A 13 -4.981 0.032 -0.666 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.622 1.200 -1.307 1.00 0.00 C ATOM 146 OH TYR A 13 -5.546 2.207 -1.465 1.00 0.00 O ATOM 0 HA TYR A 13 -1.386 -2.373 -2.892 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.966 -2.496 0.093 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.749 -1.498 -0.679 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.414 0.481 -2.013 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.333 -1.887 -0.007 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.063 2.278 -2.294 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.985 -0.094 -0.289 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.399 1.933 -1.069 1.00 0.00 H new ATOM 156 N LYS A 14 0.251 -4.208 -2.675 1.00 0.00 N ATOM 157 CA LYS A 14 1.292 -5.219 -2.540 1.00 0.00 C ATOM 158 C LYS A 14 2.593 -4.751 -3.185 1.00 0.00 C ATOM 159 O LYS A 14 2.649 -4.518 -4.393 1.00 0.00 O ATOM 160 CB LYS A 14 0.840 -6.535 -3.176 1.00 0.00 C ATOM 161 CG LYS A 14 1.965 -7.538 -3.364 1.00 0.00 C ATOM 162 CD LYS A 14 1.439 -8.883 -3.838 1.00 0.00 C ATOM 163 CE LYS A 14 2.511 -9.673 -4.573 1.00 0.00 C ATOM 164 NZ LYS A 14 2.871 -9.043 -5.874 1.00 0.00 N ATOM 0 H LYS A 14 0.284 -3.683 -3.549 1.00 0.00 H new ATOM 0 HA LYS A 14 1.471 -5.379 -1.477 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.066 -6.983 -2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.387 -6.324 -4.145 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.682 -7.151 -4.088 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.500 -7.667 -2.423 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.084 -9.458 -2.983 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.584 -8.729 -4.496 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.400 -9.747 -3.947 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.158 -10.689 -4.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.281 -9.760 -6.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.018 -8.642 -6.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.566 -8.286 -5.713 1.00 0.00 H new ATOM 178 N CYS A 15 3.636 -4.616 -2.373 1.00 0.00 N ATOM 179 CA CYS A 15 4.936 -4.177 -2.865 1.00 0.00 C ATOM 180 C CYS A 15 5.506 -5.178 -3.866 1.00 0.00 C ATOM 181 O CYS A 15 5.492 -6.385 -3.629 1.00 0.00 O ATOM 182 CB CYS A 15 5.910 -3.995 -1.699 1.00 0.00 C ATOM 183 SG CYS A 15 7.585 -3.482 -2.202 1.00 0.00 S ATOM 0 H CYS A 15 3.606 -4.804 -1.371 1.00 0.00 H new ATOM 0 HA CYS A 15 4.801 -3.221 -3.371 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.504 -3.251 -1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.979 -4.933 -1.147 1.00 0.00 H new ATOM 0 HG CYS A 15 7.954 -2.454 -1.496 1.00 0.00 H new ATOM 188 N ASN A 16 6.006 -4.666 -4.986 1.00 0.00 N ATOM 189 CA ASN A 16 6.580 -5.515 -6.024 1.00 0.00 C ATOM 190 C ASN A 16 8.077 -5.709 -5.801 1.00 0.00 C ATOM 191 O ASN A 16 8.647 -6.723 -6.204 1.00 0.00 O ATOM 192 CB ASN A 16 6.334 -4.904 -7.405 1.00 0.00 C ATOM 193 CG ASN A 16 7.095 -5.626 -8.501 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.177 -5.200 -8.904 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.530 -6.725 -8.987 1.00 0.00 N ATOM 0 H ASN A 16 6.025 -3.668 -5.198 1.00 0.00 H new ATOM 0 HA ASN A 16 6.093 -6.489 -5.973 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.267 -4.933 -7.627 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.629 -3.855 -7.393 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.995 -7.254 -9.725 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.631 -7.041 -8.622 1.00 0.00 H new ATOM 202 N GLU A 17 8.706 -4.731 -5.157 1.00 0.00 N ATOM 203 CA GLU A 17 10.136 -4.796 -4.882 1.00 0.00 C ATOM 204 C GLU A 17 10.498 -6.105 -4.186 1.00 0.00 C ATOM 205 O GLU A 17 11.315 -6.881 -4.684 1.00 0.00 O ATOM 206 CB GLU A 17 10.565 -3.610 -4.015 1.00 0.00 C ATOM 207 CG GLU A 17 12.070 -3.402 -3.968 1.00 0.00 C ATOM 208 CD GLU A 17 12.576 -2.546 -5.112 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.950 -2.566 -6.192 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.600 -1.854 -4.927 1.00 0.00 O ATOM 0 H GLU A 17 8.248 -3.885 -4.816 1.00 0.00 H new ATOM 0 HA GLU A 17 10.665 -4.752 -5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.093 -2.704 -4.395 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.196 -3.760 -3.001 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.339 -2.933 -3.022 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.568 -4.371 -3.996 1.00 0.00 H new ATOM 217 N CYS A 18 9.885 -6.344 -3.032 1.00 0.00 N ATOM 218 CA CYS A 18 10.141 -7.558 -2.266 1.00 0.00 C ATOM 219 C CYS A 18 8.963 -8.523 -2.365 1.00 0.00 C ATOM 220 O CYS A 18 9.144 -9.717 -2.598 1.00 0.00 O ATOM 221 CB CYS A 18 10.410 -7.213 -0.800 1.00 0.00 C ATOM 222 SG CYS A 18 9.042 -6.334 0.021 1.00 0.00 S ATOM 0 H CYS A 18 9.207 -5.712 -2.606 1.00 0.00 H new ATOM 0 HA CYS A 18 11.022 -8.044 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.616 -8.133 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.309 -6.599 -0.741 1.00 0.00 H new ATOM 0 HG CYS A 18 8.611 -5.383 -0.753 1.00 0.00 H new ATOM 227 N GLY A 19 7.756 -7.994 -2.188 1.00 0.00 N ATOM 228 CA GLY A 19 6.566 -8.822 -2.261 1.00 0.00 C ATOM 229 C GLY A 19 5.752 -8.781 -0.983 1.00 0.00 C ATOM 230 O GLY A 19 5.269 -9.811 -0.512 1.00 0.00 O ATOM 0 H GLY A 19 7.581 -7.008 -1.996 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.946 -8.489 -3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.856 -9.852 -2.471 1.00 0.00 H new ATOM 234 N LYS A 20 5.599 -7.588 -0.419 1.00 0.00 N ATOM 235 CA LYS A 20 4.837 -7.415 0.812 1.00 0.00 C ATOM 236 C LYS A 20 3.379 -7.085 0.509 1.00 0.00 C ATOM 237 O LYS A 20 3.053 -6.610 -0.579 1.00 0.00 O ATOM 238 CB LYS A 20 5.455 -6.306 1.667 1.00 0.00 C ATOM 239 CG LYS A 20 5.254 -6.504 3.159 1.00 0.00 C ATOM 240 CD LYS A 20 6.391 -7.303 3.774 1.00 0.00 C ATOM 241 CE LYS A 20 5.933 -8.064 5.009 1.00 0.00 C ATOM 242 NZ LYS A 20 6.100 -7.258 6.250 1.00 0.00 N ATOM 0 H LYS A 20 5.993 -6.726 -0.795 1.00 0.00 H new ATOM 0 HA LYS A 20 4.871 -8.354 1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.523 -6.250 1.457 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.022 -5.349 1.374 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.184 -5.533 3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.310 -7.019 3.335 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.784 -8.004 3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.207 -6.631 4.041 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.886 -8.344 4.896 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.502 -8.989 5.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.777 -7.811 7.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.103 -7.012 6.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.537 -6.387 6.177 1.00 0.00 H new ATOM 256 N VAL A 21 2.506 -7.339 1.478 1.00 0.00 N ATOM 257 CA VAL A 21 1.083 -7.067 1.316 1.00 0.00 C ATOM 258 C VAL A 21 0.557 -6.194 2.449 1.00 0.00 C ATOM 259 O VAL A 21 0.903 -6.395 3.614 1.00 0.00 O ATOM 260 CB VAL A 21 0.264 -8.371 1.265 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.219 -8.065 1.122 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.746 -9.258 0.127 1.00 0.00 C ATOM 0 H VAL A 21 2.759 -7.733 2.384 1.00 0.00 H new ATOM 0 HA VAL A 21 0.969 -6.537 0.370 1.00 0.00 H new ATOM 0 HB VAL A 21 0.411 -8.909 2.202 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.781 -8.998 1.088 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.552 -7.472 1.974 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.388 -7.505 0.202 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.157 -10.175 0.106 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.631 -8.730 -0.820 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.797 -9.506 0.279 1.00 0.00 H new ATOM 272 N PHE A 22 -0.281 -5.223 2.101 1.00 0.00 N ATOM 273 CA PHE A 22 -0.854 -4.317 3.090 1.00 0.00 C ATOM 274 C PHE A 22 -2.323 -4.037 2.784 1.00 0.00 C ATOM 275 O PHE A 22 -2.773 -4.192 1.648 1.00 0.00 O ATOM 276 CB PHE A 22 -0.070 -3.004 3.126 1.00 0.00 C ATOM 277 CG PHE A 22 1.416 -3.190 3.006 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.001 -3.425 1.772 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.227 -3.129 4.127 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.368 -3.596 1.659 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.595 -3.299 4.020 1.00 0.00 C ATOM 282 CZ PHE A 22 4.165 -3.534 2.784 1.00 0.00 C ATOM 0 H PHE A 22 -0.578 -5.043 1.142 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.789 -4.797 4.066 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.414 -2.362 2.315 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.289 -2.485 4.059 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.382 -3.475 0.889 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.786 -2.947 5.096 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.812 -3.778 0.691 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.217 -3.248 4.902 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.233 -3.669 2.698 1.00 0.00 H new ATOM 292 N THR A 23 -3.066 -3.625 3.806 1.00 0.00 N ATOM 293 CA THR A 23 -4.484 -3.325 3.648 1.00 0.00 C ATOM 294 C THR A 23 -4.696 -1.875 3.229 1.00 0.00 C ATOM 295 O THR A 23 -5.549 -1.580 2.393 1.00 0.00 O ATOM 296 CB THR A 23 -5.262 -3.590 4.950 1.00 0.00 C ATOM 297 OG1 THR A 23 -6.648 -3.283 4.764 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.703 -2.758 6.094 1.00 0.00 C ATOM 0 H THR A 23 -2.710 -3.491 4.752 1.00 0.00 H new ATOM 0 HA THR A 23 -4.862 -3.985 2.867 1.00 0.00 H new ATOM 0 HB THR A 23 -5.154 -4.645 5.202 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.136 -3.456 5.596 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.269 -2.962 7.003 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.656 -3.015 6.253 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.783 -1.699 5.847 1.00 0.00 H new ATOM 306 N GLN A 24 -3.913 -0.974 3.814 1.00 0.00 N ATOM 307 CA GLN A 24 -4.016 0.446 3.500 1.00 0.00 C ATOM 308 C GLN A 24 -2.757 0.940 2.795 1.00 0.00 C ATOM 309 O GLN A 24 -1.666 0.417 3.014 1.00 0.00 O ATOM 310 CB GLN A 24 -4.252 1.256 4.776 1.00 0.00 C ATOM 311 CG GLN A 24 -5.564 0.928 5.471 1.00 0.00 C ATOM 312 CD GLN A 24 -6.729 1.731 4.927 1.00 0.00 C ATOM 313 OE1 GLN A 24 -6.690 2.215 3.795 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.775 1.876 5.731 1.00 0.00 N ATOM 0 H GLN A 24 -3.201 -1.202 4.508 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.864 0.584 2.829 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.429 1.076 5.468 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.236 2.318 4.531 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.776 -0.135 5.357 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.463 1.120 6.539 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.765 1.458 6.661 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.589 2.405 5.419 1.00 0.00 H new ATOM 323 N ASN A 25 -2.918 1.952 1.948 1.00 0.00 N ATOM 324 CA ASN A 25 -1.794 2.516 1.210 1.00 0.00 C ATOM 325 C ASN A 25 -0.731 3.053 2.164 1.00 0.00 C ATOM 326 O ASN A 25 0.455 2.760 2.016 1.00 0.00 O ATOM 327 CB ASN A 25 -2.275 3.635 0.284 1.00 0.00 C ATOM 328 CG ASN A 25 -1.240 4.009 -0.758 1.00 0.00 C ATOM 329 OD1 ASN A 25 -1.428 3.768 -1.951 1.00 0.00 O ATOM 330 ND2 ASN A 25 -0.138 4.601 -0.312 1.00 0.00 N ATOM 0 H ASN A 25 -3.815 2.398 1.756 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.351 1.721 0.610 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.192 3.321 -0.215 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.521 4.514 0.879 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.594 4.875 -0.967 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.024 4.782 0.685 1.00 0.00 H new ATOM 337 N SER A 26 -1.165 3.838 3.144 1.00 0.00 N ATOM 338 CA SER A 26 -0.251 4.418 4.121 1.00 0.00 C ATOM 339 C SER A 26 0.778 3.389 4.580 1.00 0.00 C ATOM 340 O SER A 26 1.943 3.718 4.806 1.00 0.00 O ATOM 341 CB SER A 26 -1.030 4.950 5.326 1.00 0.00 C ATOM 342 OG SER A 26 -0.152 5.347 6.366 1.00 0.00 O ATOM 0 H SER A 26 -2.144 4.087 3.283 1.00 0.00 H new ATOM 0 HA SER A 26 0.276 5.245 3.644 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.644 5.797 5.021 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.709 4.180 5.693 1.00 0.00 H new ATOM 0 HG SER A 26 -0.674 5.684 7.124 1.00 0.00 H new ATOM 348 N HIS A 27 0.338 2.142 4.715 1.00 0.00 N ATOM 349 CA HIS A 27 1.221 1.064 5.147 1.00 0.00 C ATOM 350 C HIS A 27 2.228 0.717 4.055 1.00 0.00 C ATOM 351 O HIS A 27 3.400 0.461 4.336 1.00 0.00 O ATOM 352 CB HIS A 27 0.404 -0.175 5.515 1.00 0.00 C ATOM 353 CG HIS A 27 -0.701 0.103 6.488 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.675 -0.820 6.804 1.00 0.00 N ATOM 355 CD2 HIS A 27 -0.980 1.208 7.217 1.00 0.00 C ATOM 356 CE1 HIS A 27 -2.508 -0.294 7.684 1.00 0.00 C ATOM 357 NE2 HIS A 27 -2.108 0.937 7.952 1.00 0.00 N ATOM 0 H HIS A 27 -0.623 1.853 4.532 1.00 0.00 H new ATOM 0 HA HIS A 27 1.768 1.405 6.026 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.022 -0.602 4.607 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.070 -0.926 5.939 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.420 2.131 7.220 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.369 -0.786 8.112 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.563 1.581 8.599 1.00 0.00 H new ATOM 365 N LEU A 28 1.765 0.709 2.810 1.00 0.00 N ATOM 366 CA LEU A 28 2.626 0.393 1.675 1.00 0.00 C ATOM 367 C LEU A 28 3.605 1.530 1.401 1.00 0.00 C ATOM 368 O LEU A 28 4.817 1.370 1.551 1.00 0.00 O ATOM 369 CB LEU A 28 1.781 0.120 0.430 1.00 0.00 C ATOM 370 CG LEU A 28 2.541 0.059 -0.896 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.491 -1.128 -0.913 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.569 -0.017 -2.065 1.00 0.00 C ATOM 0 H LEU A 28 0.798 0.918 2.560 1.00 0.00 H new ATOM 0 HA LEU A 28 3.198 -0.502 1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.258 -0.826 0.570 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.020 0.897 0.354 1.00 0.00 H new ATOM 0 HG LEU A 28 3.130 0.971 -0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.023 -1.155 -1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.209 -1.031 -0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.923 -2.050 -0.789 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.127 -0.060 -3.000 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.953 -0.911 -1.969 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.929 0.866 -2.064 1.00 0.00 H new ATOM 384 N THR A 29 3.072 2.680 1.000 1.00 0.00 N ATOM 385 CA THR A 29 3.897 3.844 0.706 1.00 0.00 C ATOM 386 C THR A 29 5.024 3.990 1.723 1.00 0.00 C ATOM 387 O THR A 29 6.146 4.352 1.372 1.00 0.00 O ATOM 388 CB THR A 29 3.061 5.137 0.694 1.00 0.00 C ATOM 389 OG1 THR A 29 3.906 6.265 0.438 1.00 0.00 O ATOM 390 CG2 THR A 29 2.340 5.328 2.020 1.00 0.00 C ATOM 0 H THR A 29 2.071 2.830 0.871 1.00 0.00 H new ATOM 0 HA THR A 29 4.323 3.687 -0.285 1.00 0.00 H new ATOM 0 HB THR A 29 2.316 5.054 -0.098 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.366 7.083 0.431 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.756 6.248 1.987 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.676 4.482 2.198 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.071 5.391 2.826 1.00 0.00 H new ATOM 398 N ASN A 30 4.717 3.705 2.984 1.00 0.00 N ATOM 399 CA ASN A 30 5.704 3.805 4.053 1.00 0.00 C ATOM 400 C ASN A 30 6.754 2.705 3.928 1.00 0.00 C ATOM 401 O ASN A 30 7.955 2.968 3.984 1.00 0.00 O ATOM 402 CB ASN A 30 5.020 3.720 5.418 1.00 0.00 C ATOM 403 CG ASN A 30 4.529 5.070 5.905 1.00 0.00 C ATOM 404 OD1 ASN A 30 5.360 5.756 6.682 1.00 0.00 O flip ATOM 405 ND2 ASN A 30 3.418 5.492 5.584 1.00 0.00 N flip ATOM 0 H ASN A 30 3.792 3.403 3.291 1.00 0.00 H new ATOM 0 HA ASN A 30 6.202 4.770 3.964 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.178 3.031 5.357 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.718 3.306 6.146 1.00 0.00 H new ATOM 0 HD21 ASN A 30 2.813 4.931 4.985 1.00 0.00 H new ATOM 0 HD22 ASN A 30 3.103 6.403 5.917 1.00 0.00 H new ATOM 412 N HIS A 31 6.291 1.470 3.758 1.00 0.00 N ATOM 413 CA HIS A 31 7.190 0.329 3.623 1.00 0.00 C ATOM 414 C HIS A 31 8.336 0.650 2.669 1.00 0.00 C ATOM 415 O HIS A 31 9.506 0.603 3.051 1.00 0.00 O ATOM 416 CB HIS A 31 6.422 -0.895 3.124 1.00 0.00 C ATOM 417 CG HIS A 31 7.303 -1.959 2.545 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.899 -2.941 3.308 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.687 -2.192 1.268 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.612 -3.731 2.525 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.500 -3.299 1.282 1.00 0.00 N ATOM 0 H HIS A 31 5.300 1.234 3.711 1.00 0.00 H new ATOM 0 HA HIS A 31 7.610 0.110 4.605 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.851 -1.318 3.951 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.703 -0.579 2.368 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.406 -1.615 0.399 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.189 -4.585 2.847 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.945 -3.719 0.466 1.00 0.00 H new ATOM 429 N TRP A 32 7.993 0.974 1.428 1.00 0.00 N ATOM 430 CA TRP A 32 8.994 1.301 0.419 1.00 0.00 C ATOM 431 C TRP A 32 10.181 2.026 1.045 1.00 0.00 C ATOM 432 O TRP A 32 11.318 1.873 0.599 1.00 0.00 O ATOM 433 CB TRP A 32 8.376 2.165 -0.681 1.00 0.00 C ATOM 434 CG TRP A 32 7.769 1.365 -1.794 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.641 0.598 -1.732 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.260 1.252 -3.134 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.401 0.015 -2.953 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.379 0.401 -3.830 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.357 1.787 -3.815 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.564 0.074 -5.171 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.539 1.462 -5.145 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.646 0.613 -5.812 1.00 0.00 C ATOM 0 H TRP A 32 7.030 1.017 1.096 1.00 0.00 H new ATOM 0 HA TRP A 32 9.351 0.369 -0.018 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.610 2.805 -0.243 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.143 2.822 -1.092 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.028 0.469 -0.853 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.621 -0.605 -3.171 1.00 0.00 H new ATOM 0 HE3 TRP A 32 10.050 2.443 -3.310 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.878 -0.582 -5.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.384 1.869 -5.680 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.815 0.379 -6.853 1.00 0.00 H new ATOM 453 N ARG A 33 9.909 2.815 2.079 1.00 0.00 N ATOM 454 CA ARG A 33 10.955 3.564 2.765 1.00 0.00 C ATOM 455 C ARG A 33 12.214 2.717 2.924 1.00 0.00 C ATOM 456 O ARG A 33 13.309 3.141 2.552 1.00 0.00 O ATOM 457 CB ARG A 33 10.463 4.028 4.137 1.00 0.00 C ATOM 458 CG ARG A 33 9.410 5.122 4.069 1.00 0.00 C ATOM 459 CD ARG A 33 10.042 6.505 4.086 1.00 0.00 C ATOM 460 NE ARG A 33 10.338 6.988 2.740 1.00 0.00 N ATOM 461 CZ ARG A 33 10.721 8.232 2.473 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.854 9.113 3.455 1.00 0.00 N ATOM 463 NH2 ARG A 33 10.973 8.596 1.223 1.00 0.00 N ATOM 0 H ARG A 33 8.973 2.952 2.460 1.00 0.00 H new ATOM 0 HA ARG A 33 11.199 4.437 2.160 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.052 3.173 4.674 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.313 4.389 4.715 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.818 5.003 3.162 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.726 5.023 4.912 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.370 7.205 4.583 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.961 6.476 4.671 1.00 0.00 H new ATOM 0 HE ARG A 33 10.246 6.335 1.962 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.662 8.836 4.418 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.148 10.067 3.248 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.873 7.921 0.465 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.267 9.551 1.019 1.00 0.00 H new ATOM 477 N ILE A 34 12.051 1.521 3.478 1.00 0.00 N ATOM 478 CA ILE A 34 13.174 0.615 3.685 1.00 0.00 C ATOM 479 C ILE A 34 13.890 0.317 2.372 1.00 0.00 C ATOM 480 O ILE A 34 15.107 0.135 2.343 1.00 0.00 O ATOM 481 CB ILE A 34 12.718 -0.711 4.321 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.767 -1.453 3.379 1.00 0.00 C ATOM 483 CG2 ILE A 34 12.050 -0.454 5.663 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.468 -2.412 2.443 1.00 0.00 C ATOM 0 H ILE A 34 11.152 1.156 3.792 1.00 0.00 H new ATOM 0 HA ILE A 34 13.862 1.117 4.365 1.00 0.00 H new ATOM 0 HB ILE A 34 13.595 -1.337 4.489 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.038 -2.005 3.973 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.211 -0.724 2.789 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.734 -1.401 6.099 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.756 0.036 6.333 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.181 0.188 5.520 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.732 -2.902 1.806 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.177 -1.863 1.823 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.001 -3.164 3.025 1.00 0.00 H new ATOM 496 N HIS A 35 13.125 0.271 1.285 1.00 0.00 N ATOM 497 CA HIS A 35 13.686 -0.002 -0.033 1.00 0.00 C ATOM 498 C HIS A 35 14.464 1.203 -0.553 1.00 0.00 C ATOM 499 O HIS A 35 15.524 1.056 -1.163 1.00 0.00 O ATOM 500 CB HIS A 35 12.576 -0.370 -1.018 1.00 0.00 C ATOM 501 CG HIS A 35 12.048 -1.759 -0.833 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.862 -2.869 -0.751 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.779 -2.216 -0.712 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.117 -3.948 -0.590 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.849 -3.579 -0.562 1.00 0.00 N ATOM 0 H HIS A 35 12.116 0.419 1.292 1.00 0.00 H new ATOM 0 HA HIS A 35 14.373 -0.844 0.060 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.755 0.339 -0.910 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.955 -0.266 -2.035 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.880 -2.859 -0.806 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.879 -1.619 -0.730 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.483 -4.960 -0.497 1.00 0.00 H new