USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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 23 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 24 GLN : amide:sc= -1.74 K(o=-1.7,f=-5.6!) USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= -0.598 USER MOD Set 2.2: A 18 CYS SG : rot -38:sc= -0.606 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -1.16 K(o=-7.6,f=-11) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -5.24! C(o=-7.6!,f=-16!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.14! C(o=-1.1!,f=-7.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.19 F(o=-0.72,f=-0.19) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.096 K(o=0.096,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.057 -3.574 -2.547 1.00 0.00 N ATOM 136 CA TYR A 13 -1.916 -2.831 -2.028 1.00 0.00 C ATOM 137 C TYR A 13 -0.748 -3.765 -1.728 1.00 0.00 C ATOM 138 O TYR A 13 -0.580 -4.227 -0.599 1.00 0.00 O ATOM 139 CB TYR A 13 -2.311 -2.067 -0.762 1.00 0.00 C ATOM 140 CG TYR A 13 -3.209 -0.880 -1.027 1.00 0.00 C ATOM 141 CD1 TYR A 13 -3.902 -0.762 -2.226 1.00 0.00 C ATOM 142 CD2 TYR A 13 -3.365 0.124 -0.079 1.00 0.00 C ATOM 143 CE1 TYR A 13 -4.724 0.321 -2.472 1.00 0.00 C ATOM 144 CE2 TYR A 13 -4.185 1.209 -0.317 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.862 1.304 -1.515 1.00 0.00 C ATOM 146 OH TYR A 13 -5.680 2.384 -1.755 1.00 0.00 O ATOM 0 HA TYR A 13 -1.601 -2.119 -2.791 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.817 -2.749 -0.079 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.408 -1.723 -0.258 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.796 -1.530 -2.978 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.836 0.054 0.860 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.256 0.397 -3.409 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.296 1.980 0.431 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.667 2.983 -0.980 1.00 0.00 H new ATOM 156 N LYS A 14 0.059 -4.039 -2.747 1.00 0.00 N ATOM 157 CA LYS A 14 1.214 -4.916 -2.595 1.00 0.00 C ATOM 158 C LYS A 14 2.481 -4.240 -3.109 1.00 0.00 C ATOM 159 O LYS A 14 2.418 -3.297 -3.899 1.00 0.00 O ATOM 160 CB LYS A 14 0.984 -6.230 -3.345 1.00 0.00 C ATOM 161 CG LYS A 14 1.955 -7.330 -2.955 1.00 0.00 C ATOM 162 CD LYS A 14 1.724 -8.592 -3.769 1.00 0.00 C ATOM 163 CE LYS A 14 2.532 -9.761 -3.227 1.00 0.00 C ATOM 164 NZ LYS A 14 1.978 -11.071 -3.668 1.00 0.00 N ATOM 0 H LYS A 14 -0.066 -3.666 -3.688 1.00 0.00 H new ATOM 0 HA LYS A 14 1.341 -5.128 -1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.034 -6.572 -3.158 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.067 -6.047 -4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.978 -6.983 -3.102 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.845 -7.555 -1.894 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.664 -8.845 -3.757 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.997 -8.411 -4.809 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.566 -9.673 -3.561 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.544 -9.720 -2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.557 -11.842 -3.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.000 -11.166 -3.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.990 -11.121 -4.707 1.00 0.00 H new ATOM 178 N CYS A 15 3.632 -4.728 -2.657 1.00 0.00 N ATOM 179 CA CYS A 15 4.914 -4.173 -3.071 1.00 0.00 C ATOM 180 C CYS A 15 5.515 -4.986 -4.214 1.00 0.00 C ATOM 181 O CYS A 15 5.170 -6.150 -4.410 1.00 0.00 O ATOM 182 CB CYS A 15 5.885 -4.140 -1.889 1.00 0.00 C ATOM 183 SG CYS A 15 7.569 -3.600 -2.325 1.00 0.00 S ATOM 0 H CYS A 15 3.702 -5.508 -2.003 1.00 0.00 H new ATOM 0 HA CYS A 15 4.744 -3.155 -3.422 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.487 -3.472 -1.125 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.937 -5.135 -1.447 1.00 0.00 H new ATOM 0 HG CYS A 15 7.870 -2.530 -1.651 1.00 0.00 H new ATOM 188 N ASN A 16 6.417 -4.362 -4.966 1.00 0.00 N ATOM 189 CA ASN A 16 7.066 -5.027 -6.090 1.00 0.00 C ATOM 190 C ASN A 16 8.506 -5.396 -5.746 1.00 0.00 C ATOM 191 O ASN A 16 9.024 -6.411 -6.210 1.00 0.00 O ATOM 192 CB ASN A 16 7.039 -4.127 -7.327 1.00 0.00 C ATOM 193 CG ASN A 16 8.114 -4.493 -8.332 1.00 0.00 C ATOM 194 OD1 ASN A 16 8.056 -5.550 -8.961 1.00 0.00 O ATOM 195 ND2 ASN A 16 9.101 -3.620 -8.488 1.00 0.00 N ATOM 0 H ASN A 16 6.715 -3.398 -4.817 1.00 0.00 H new ATOM 0 HA ASN A 16 6.516 -5.944 -6.304 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.061 -4.198 -7.803 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.170 -3.089 -7.021 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.852 -3.813 -9.151 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.108 -2.756 -7.945 1.00 0.00 H new ATOM 202 N GLU A 17 9.145 -4.564 -4.930 1.00 0.00 N ATOM 203 CA GLU A 17 10.525 -4.803 -4.524 1.00 0.00 C ATOM 204 C GLU A 17 10.669 -6.172 -3.864 1.00 0.00 C ATOM 205 O GLU A 17 11.459 -7.007 -4.306 1.00 0.00 O ATOM 206 CB GLU A 17 10.994 -3.709 -3.563 1.00 0.00 C ATOM 207 CG GLU A 17 12.506 -3.591 -3.467 1.00 0.00 C ATOM 208 CD GLU A 17 13.082 -2.624 -4.483 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.751 -2.754 -5.680 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.863 -1.737 -4.080 1.00 0.00 O ATOM 0 H GLU A 17 8.730 -3.719 -4.537 1.00 0.00 H new ATOM 0 HA GLU A 17 11.148 -4.783 -5.418 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.583 -2.753 -3.886 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.590 -3.911 -2.571 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.778 -3.263 -2.464 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.953 -4.574 -3.613 1.00 0.00 H new ATOM 217 N CYS A 18 9.900 -6.394 -2.804 1.00 0.00 N ATOM 218 CA CYS A 18 9.941 -7.659 -2.081 1.00 0.00 C ATOM 219 C CYS A 18 8.683 -8.480 -2.348 1.00 0.00 C ATOM 220 O CYS A 18 8.755 -9.679 -2.612 1.00 0.00 O ATOM 221 CB CYS A 18 10.090 -7.408 -0.579 1.00 0.00 C ATOM 222 SG CYS A 18 8.715 -6.467 0.158 1.00 0.00 S ATOM 0 H CYS A 18 9.240 -5.714 -2.426 1.00 0.00 H new ATOM 0 HA CYS A 18 10.804 -8.223 -2.436 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.175 -8.367 -0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.021 -6.869 -0.402 1.00 0.00 H new ATOM 0 HG CYS A 18 8.330 -5.541 -0.669 1.00 0.00 H new ATOM 227 N GLY A 19 7.529 -7.823 -2.278 1.00 0.00 N ATOM 228 CA GLY A 19 6.270 -8.506 -2.514 1.00 0.00 C ATOM 229 C GLY A 19 5.416 -8.596 -1.266 1.00 0.00 C ATOM 230 O GLY A 19 4.671 -9.560 -1.082 1.00 0.00 O ATOM 0 H GLY A 19 7.444 -6.830 -2.062 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.716 -7.981 -3.292 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.470 -9.511 -2.887 1.00 0.00 H new ATOM 234 N LYS A 20 5.523 -7.591 -0.403 1.00 0.00 N ATOM 235 CA LYS A 20 4.755 -7.560 0.836 1.00 0.00 C ATOM 236 C LYS A 20 3.339 -7.051 0.585 1.00 0.00 C ATOM 237 O LYS A 20 3.056 -6.462 -0.458 1.00 0.00 O ATOM 238 CB LYS A 20 5.452 -6.673 1.870 1.00 0.00 C ATOM 239 CG LYS A 20 5.162 -7.072 3.307 1.00 0.00 C ATOM 240 CD LYS A 20 5.944 -6.218 4.291 1.00 0.00 C ATOM 241 CE LYS A 20 5.757 -6.703 5.720 1.00 0.00 C ATOM 242 NZ LYS A 20 4.390 -6.406 6.232 1.00 0.00 N ATOM 0 H LYS A 20 6.135 -6.786 -0.539 1.00 0.00 H new ATOM 0 HA LYS A 20 4.693 -8.577 1.222 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.528 -6.710 1.702 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.141 -5.639 1.719 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.095 -6.972 3.505 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.416 -8.122 3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.003 -6.241 4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.619 -5.180 4.212 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.936 -7.777 5.765 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.497 -6.229 6.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.302 -6.752 7.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.228 -5.379 6.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.684 -6.879 5.632 1.00 0.00 H new ATOM 256 N VAL A 21 2.453 -7.280 1.549 1.00 0.00 N ATOM 257 CA VAL A 21 1.067 -6.842 1.434 1.00 0.00 C ATOM 258 C VAL A 21 0.688 -5.910 2.579 1.00 0.00 C ATOM 259 O VAL A 21 1.357 -5.875 3.613 1.00 0.00 O ATOM 260 CB VAL A 21 0.099 -8.040 1.420 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.344 -7.561 1.446 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.356 -8.917 0.204 1.00 0.00 C ATOM 0 H VAL A 21 2.671 -7.767 2.419 1.00 0.00 H new ATOM 0 HA VAL A 21 0.982 -6.305 0.489 1.00 0.00 H new ATOM 0 HB VAL A 21 0.274 -8.637 2.315 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.013 -8.421 1.436 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.517 -6.977 2.350 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.537 -6.941 0.571 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.336 -9.759 0.210 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.209 -8.332 -0.704 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.380 -9.289 0.234 1.00 0.00 H new ATOM 272 N PHE A 22 -0.389 -5.155 2.390 1.00 0.00 N ATOM 273 CA PHE A 22 -0.857 -4.222 3.407 1.00 0.00 C ATOM 274 C PHE A 22 -2.343 -3.921 3.227 1.00 0.00 C ATOM 275 O PHE A 22 -2.892 -4.077 2.136 1.00 0.00 O ATOM 276 CB PHE A 22 -0.052 -2.922 3.347 1.00 0.00 C ATOM 277 CG PHE A 22 1.421 -3.139 3.151 1.00 0.00 C ATOM 278 CD1 PHE A 22 1.934 -3.405 1.891 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.294 -3.077 4.226 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.290 -3.605 1.707 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.650 -3.276 4.047 1.00 0.00 C ATOM 282 CZ PHE A 22 4.148 -3.541 2.787 1.00 0.00 C ATOM 0 H PHE A 22 -0.954 -5.171 1.541 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.713 -4.686 4.383 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.432 -2.306 2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.209 -2.363 4.270 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.267 -3.457 1.043 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.910 -2.871 5.214 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.677 -3.811 0.720 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.320 -3.224 4.893 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.207 -3.698 2.646 1.00 0.00 H new ATOM 292 N THR A 23 -2.988 -3.490 4.306 1.00 0.00 N ATOM 293 CA THR A 23 -4.409 -3.170 4.270 1.00 0.00 C ATOM 294 C THR A 23 -4.640 -1.751 3.760 1.00 0.00 C ATOM 295 O THR A 23 -5.541 -1.510 2.958 1.00 0.00 O ATOM 296 CB THR A 23 -5.054 -3.314 5.661 1.00 0.00 C ATOM 297 OG1 THR A 23 -6.410 -2.856 5.622 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.276 -2.524 6.703 1.00 0.00 C ATOM 0 H THR A 23 -2.548 -3.354 5.216 1.00 0.00 H new ATOM 0 HA THR A 23 -4.875 -3.880 3.587 1.00 0.00 H new ATOM 0 HB THR A 23 -5.035 -4.368 5.939 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.813 -2.952 6.510 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.751 -2.641 7.677 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.252 -2.895 6.751 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.267 -1.469 6.428 1.00 0.00 H new ATOM 306 N GLN A 24 -3.819 -0.818 4.231 1.00 0.00 N ATOM 307 CA GLN A 24 -3.935 0.577 3.821 1.00 0.00 C ATOM 308 C GLN A 24 -2.721 1.007 3.005 1.00 0.00 C ATOM 309 O GLN A 24 -1.674 0.363 3.046 1.00 0.00 O ATOM 310 CB GLN A 24 -4.086 1.479 5.047 1.00 0.00 C ATOM 311 CG GLN A 24 -5.381 1.257 5.811 1.00 0.00 C ATOM 312 CD GLN A 24 -6.586 1.147 4.897 1.00 0.00 C ATOM 313 OE1 GLN A 24 -6.845 0.093 4.316 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.330 2.239 4.764 1.00 0.00 N ATOM 0 H GLN A 24 -3.067 -1.002 4.896 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.823 0.674 3.196 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.244 1.309 5.718 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.035 2.521 4.730 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.296 0.347 6.405 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.533 2.081 6.509 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.079 3.091 5.264 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.153 2.225 4.161 1.00 0.00 H new ATOM 323 N ASN A 25 -2.870 2.100 2.263 1.00 0.00 N ATOM 324 CA ASN A 25 -1.786 2.616 1.436 1.00 0.00 C ATOM 325 C ASN A 25 -0.590 3.017 2.294 1.00 0.00 C ATOM 326 O ASN A 25 0.527 2.545 2.080 1.00 0.00 O ATOM 327 CB ASN A 25 -2.266 3.817 0.619 1.00 0.00 C ATOM 328 CG ASN A 25 -2.731 4.964 1.496 1.00 0.00 C ATOM 329 OD1 ASN A 25 -3.394 4.754 2.512 1.00 0.00 O ATOM 330 ND2 ASN A 25 -2.385 6.185 1.106 1.00 0.00 N ATOM 0 H ASN A 25 -3.731 2.645 2.218 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.474 1.824 0.756 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.457 4.161 -0.026 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.083 3.507 -0.032 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.670 6.996 1.656 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.835 6.312 0.257 1.00 0.00 H new ATOM 337 N SER A 26 -0.832 3.889 3.267 1.00 0.00 N ATOM 338 CA SER A 26 0.225 4.356 4.157 1.00 0.00 C ATOM 339 C SER A 26 1.190 3.223 4.494 1.00 0.00 C ATOM 340 O SER A 26 2.407 3.375 4.380 1.00 0.00 O ATOM 341 CB SER A 26 -0.376 4.929 5.441 1.00 0.00 C ATOM 342 OG SER A 26 -0.932 6.213 5.216 1.00 0.00 O ATOM 0 H SER A 26 -1.751 4.287 3.459 1.00 0.00 H new ATOM 0 HA SER A 26 0.779 5.141 3.643 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.147 4.256 5.817 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.394 4.993 6.210 1.00 0.00 H new ATOM 0 HG SER A 26 -1.311 6.556 6.052 1.00 0.00 H new ATOM 348 N HIS A 27 0.638 2.088 4.911 1.00 0.00 N ATOM 349 CA HIS A 27 1.449 0.929 5.265 1.00 0.00 C ATOM 350 C HIS A 27 2.307 0.485 4.084 1.00 0.00 C ATOM 351 O HIS A 27 3.472 0.121 4.251 1.00 0.00 O ATOM 352 CB HIS A 27 0.556 -0.224 5.723 1.00 0.00 C ATOM 353 CG HIS A 27 -0.281 0.106 6.921 1.00 0.00 C ATOM 354 ND1 HIS A 27 -0.613 1.299 7.467 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.882 -0.855 7.706 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.402 1.040 8.561 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.550 -0.267 8.683 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.367 1.946 5.012 1.00 0.00 H new ATOM 0 HA HIS A 27 2.109 1.215 6.084 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.099 -0.514 4.901 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.181 -1.087 5.953 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.817 -1.921 7.547 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.832 1.784 9.215 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.088 -0.742 9.408 1.00 0.00 H new ATOM 365 N LEU A 28 1.724 0.516 2.891 1.00 0.00 N ATOM 366 CA LEU A 28 2.435 0.116 1.681 1.00 0.00 C ATOM 367 C LEU A 28 3.406 1.204 1.235 1.00 0.00 C ATOM 368 O LEU A 28 4.621 1.006 1.233 1.00 0.00 O ATOM 369 CB LEU A 28 1.441 -0.189 0.559 1.00 0.00 C ATOM 370 CG LEU A 28 2.036 -0.343 -0.841 1.00 0.00 C ATOM 371 CD1 LEU A 28 2.941 -1.563 -0.905 1.00 0.00 C ATOM 372 CD2 LEU A 28 0.931 -0.440 -1.883 1.00 0.00 C ATOM 0 H LEU A 28 0.761 0.814 2.735 1.00 0.00 H new ATOM 0 HA LEU A 28 3.007 -0.784 1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.911 -1.108 0.810 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.699 0.609 0.531 1.00 0.00 H new ATOM 0 HG LEU A 28 2.636 0.540 -1.059 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.355 -1.656 -1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.753 -1.452 -0.186 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.365 -2.457 -0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.373 -0.549 -2.873 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.304 -1.305 -1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.324 0.465 -1.855 1.00 0.00 H new ATOM 384 N THR A 29 2.861 2.357 0.858 1.00 0.00 N ATOM 385 CA THR A 29 3.679 3.478 0.411 1.00 0.00 C ATOM 386 C THR A 29 4.838 3.730 1.368 1.00 0.00 C ATOM 387 O THR A 29 5.970 3.953 0.941 1.00 0.00 O ATOM 388 CB THR A 29 2.844 4.767 0.283 1.00 0.00 C ATOM 389 OG1 THR A 29 3.673 5.846 -0.160 1.00 0.00 O ATOM 390 CG2 THR A 29 2.200 5.128 1.614 1.00 0.00 C ATOM 0 H THR A 29 1.857 2.539 0.853 1.00 0.00 H new ATOM 0 HA THR A 29 4.073 3.210 -0.569 1.00 0.00 H new ATOM 0 HB THR A 29 2.055 4.592 -0.449 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.134 6.661 -0.240 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.616 6.041 1.500 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.546 4.317 1.934 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.976 5.285 2.363 1.00 0.00 H new ATOM 398 N ASN A 30 4.548 3.692 2.664 1.00 0.00 N ATOM 399 CA ASN A 30 5.568 3.916 3.682 1.00 0.00 C ATOM 400 C ASN A 30 6.604 2.796 3.671 1.00 0.00 C ATOM 401 O ASN A 30 7.807 3.048 3.730 1.00 0.00 O ATOM 402 CB ASN A 30 4.923 4.015 5.066 1.00 0.00 C ATOM 403 CG ASN A 30 5.879 4.555 6.112 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.605 3.798 6.756 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.883 5.872 6.286 1.00 0.00 N ATOM 0 H ASN A 30 3.616 3.508 3.034 1.00 0.00 H new ATOM 0 HA ASN A 30 6.072 4.855 3.455 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.047 4.661 5.010 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.573 3.029 5.372 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.505 6.293 6.976 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.264 6.462 5.730 1.00 0.00 H new ATOM 412 N HIS A 31 6.127 1.557 3.593 1.00 0.00 N ATOM 413 CA HIS A 31 7.012 0.398 3.571 1.00 0.00 C ATOM 414 C HIS A 31 8.162 0.610 2.592 1.00 0.00 C ATOM 415 O HIS A 31 9.324 0.377 2.926 1.00 0.00 O ATOM 416 CB HIS A 31 6.230 -0.860 3.192 1.00 0.00 C ATOM 417 CG HIS A 31 7.060 -1.895 2.499 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.886 -2.771 3.171 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.188 -2.193 1.184 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.487 -3.562 2.300 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.080 -3.232 1.087 1.00 0.00 N ATOM 0 H HIS A 31 5.134 1.331 3.544 1.00 0.00 H new ATOM 0 HA HIS A 31 7.428 0.271 4.570 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.799 -1.296 4.094 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.399 -0.580 2.545 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.013 -2.803 4.183 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.682 -1.704 0.364 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.191 -4.345 2.539 1.00 0.00 H new ATOM 429 N TRP A 32 7.831 1.053 1.385 1.00 0.00 N ATOM 430 CA TRP A 32 8.837 1.295 0.357 1.00 0.00 C ATOM 431 C TRP A 32 10.058 1.995 0.945 1.00 0.00 C ATOM 432 O TRP A 32 11.176 1.827 0.457 1.00 0.00 O ATOM 433 CB TRP A 32 8.247 2.138 -0.774 1.00 0.00 C ATOM 434 CG TRP A 32 7.576 1.321 -1.836 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.399 0.639 -1.724 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.046 1.098 -3.171 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.107 0.006 -2.908 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.101 0.273 -3.812 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.170 1.518 -3.887 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.250 -0.141 -5.133 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.316 1.106 -5.198 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.361 0.285 -5.810 1.00 0.00 C ATOM 0 H TRP A 32 6.874 1.252 1.094 1.00 0.00 H new ATOM 0 HA TRP A 32 9.151 0.331 -0.043 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.526 2.840 -0.356 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.041 2.730 -1.229 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.787 0.602 -0.835 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.284 -0.569 -3.085 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.911 2.153 -3.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.515 -0.775 -5.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.182 1.423 -5.760 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.504 -0.018 -6.837 1.00 0.00 H new ATOM 453 N ARG A 33 9.837 2.778 1.996 1.00 0.00 N ATOM 454 CA ARG A 33 10.920 3.503 2.649 1.00 0.00 C ATOM 455 C ARG A 33 12.140 2.606 2.836 1.00 0.00 C ATOM 456 O ARG A 33 13.244 2.945 2.406 1.00 0.00 O ATOM 457 CB ARG A 33 10.457 4.041 4.004 1.00 0.00 C ATOM 458 CG ARG A 33 9.657 5.330 3.907 1.00 0.00 C ATOM 459 CD ARG A 33 9.776 6.157 5.177 1.00 0.00 C ATOM 460 NE ARG A 33 9.207 5.470 6.333 1.00 0.00 N ATOM 461 CZ ARG A 33 9.541 5.745 7.589 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.436 6.688 7.849 1.00 0.00 N ATOM 463 NH2 ARG A 33 8.979 5.076 8.588 1.00 0.00 N ATOM 0 H ARG A 33 8.918 2.926 2.413 1.00 0.00 H new ATOM 0 HA ARG A 33 11.201 4.340 2.010 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.850 3.283 4.498 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.329 4.211 4.635 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.009 5.914 3.057 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.609 5.096 3.721 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.826 6.379 5.368 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.269 7.112 5.037 1.00 0.00 H new ATOM 0 HE ARG A 33 8.515 4.739 6.167 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.870 7.204 7.084 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.691 6.897 8.814 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.290 4.350 8.392 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.236 5.288 9.552 1.00 0.00 H new ATOM 477 N ILE A 34 11.934 1.462 3.478 1.00 0.00 N ATOM 478 CA ILE A 34 13.016 0.516 3.721 1.00 0.00 C ATOM 479 C ILE A 34 13.684 0.098 2.416 1.00 0.00 C ATOM 480 O ILE A 34 14.844 -0.316 2.404 1.00 0.00 O ATOM 481 CB ILE A 34 12.512 -0.742 4.452 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.579 -1.546 3.544 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.802 -0.356 5.741 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.659 -3.040 3.768 1.00 0.00 C ATOM 0 H ILE A 34 11.027 1.167 3.840 1.00 0.00 H new ATOM 0 HA ILE A 34 13.744 1.026 4.353 1.00 0.00 H new ATOM 0 HB ILE A 34 13.369 -1.366 4.705 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.553 -1.216 3.708 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.821 -1.329 2.504 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.451 -1.256 6.247 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.494 0.179 6.391 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.951 0.285 5.510 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.971 -3.547 3.091 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.676 -3.383 3.576 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.388 -3.268 4.799 1.00 0.00 H new ATOM 496 N HIS A 35 12.945 0.212 1.316 1.00 0.00 N ATOM 497 CA HIS A 35 13.467 -0.152 0.004 1.00 0.00 C ATOM 498 C HIS A 35 14.207 1.021 -0.631 1.00 0.00 C ATOM 499 O HIS A 35 15.229 0.839 -1.294 1.00 0.00 O ATOM 500 CB HIS A 35 12.330 -0.608 -0.912 1.00 0.00 C ATOM 501 CG HIS A 35 11.830 -1.986 -0.606 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.649 -3.001 -0.158 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.587 -2.515 -0.684 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.931 -4.095 0.024 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.676 -3.827 -0.287 1.00 0.00 N ATOM 0 H HIS A 35 11.984 0.553 1.308 1.00 0.00 H new ATOM 0 HA HIS A 35 14.170 -0.974 0.136 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.503 0.097 -0.829 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.673 -0.576 -1.946 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.691 -2.001 -1.000 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.307 -5.047 0.369 1.00 0.00 H new ATOM 0 HE2 HIS A 35 9.899 -4.487 -0.240 1.00 0.00 H new