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 100:sc= -2.11 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= -0.965 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.16! K(o=-10!,f=-13) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.1! K(o=-10!,f=-14) 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+ -125:sc= -1.34 (180deg=-3.96!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0845 K(o=-0.085,f=-1.8!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.53 F(o=-3.1!,f=-1.5) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.72! C(o=-1.7!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -2.925 -3.670 -2.478 1.00 0.00 N ATOM 136 CA TYR A 13 -1.635 -3.042 -2.223 1.00 0.00 C ATOM 137 C TYR A 13 -0.536 -4.091 -2.085 1.00 0.00 C ATOM 138 O TYR A 13 -0.580 -4.941 -1.195 1.00 0.00 O ATOM 139 CB TYR A 13 -1.701 -2.188 -0.956 1.00 0.00 C ATOM 140 CG TYR A 13 -2.669 -1.030 -1.056 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.275 0.185 -1.602 1.00 0.00 C ATOM 142 CD2 TYR A 13 -3.977 -1.152 -0.604 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.156 1.245 -1.695 1.00 0.00 C ATOM 144 CE2 TYR A 13 -4.865 -0.098 -0.694 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.450 1.099 -1.240 1.00 0.00 C ATOM 146 OH TYR A 13 -5.330 2.152 -1.332 1.00 0.00 O ATOM 0 HA TYR A 13 -1.397 -2.402 -3.073 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.989 -2.820 -0.116 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.706 -1.801 -0.736 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.263 0.303 -1.960 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.305 -2.087 -0.175 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.833 2.183 -2.122 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.879 -0.210 -0.339 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.200 1.884 -0.968 1.00 0.00 H new ATOM 156 N LYS A 14 0.451 -4.025 -2.973 1.00 0.00 N ATOM 157 CA LYS A 14 1.564 -4.967 -2.952 1.00 0.00 C ATOM 158 C LYS A 14 2.884 -4.255 -3.229 1.00 0.00 C ATOM 159 O LYS A 14 2.944 -3.330 -4.040 1.00 0.00 O ATOM 160 CB LYS A 14 1.342 -6.073 -3.986 1.00 0.00 C ATOM 161 CG LYS A 14 2.420 -7.143 -3.972 1.00 0.00 C ATOM 162 CD LYS A 14 2.060 -8.309 -4.877 1.00 0.00 C ATOM 163 CE LYS A 14 3.191 -9.323 -4.956 1.00 0.00 C ATOM 164 NZ LYS A 14 2.754 -10.592 -5.603 1.00 0.00 N ATOM 0 H LYS A 14 0.502 -3.329 -3.716 1.00 0.00 H new ATOM 0 HA LYS A 14 1.613 -5.412 -1.958 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.375 -6.541 -3.803 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.298 -5.627 -4.979 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.367 -6.711 -4.294 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.564 -7.503 -2.953 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.159 -8.796 -4.504 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.832 -7.938 -5.876 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.022 -8.897 -5.517 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.559 -9.535 -3.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.553 -11.257 -5.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.977 -11.012 -5.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.426 -10.394 -6.570 1.00 0.00 H new ATOM 178 N CYS A 15 3.941 -4.692 -2.552 1.00 0.00 N ATOM 179 CA CYS A 15 5.260 -4.098 -2.726 1.00 0.00 C ATOM 180 C CYS A 15 6.109 -4.928 -3.685 1.00 0.00 C ATOM 181 O CYS A 15 7.002 -5.661 -3.264 1.00 0.00 O ATOM 182 CB CYS A 15 5.969 -3.975 -1.376 1.00 0.00 C ATOM 183 SG CYS A 15 7.701 -3.421 -1.493 1.00 0.00 S ATOM 0 H CYS A 15 3.909 -5.456 -1.877 1.00 0.00 H new ATOM 0 HA CYS A 15 5.129 -3.103 -3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.416 -3.275 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.941 -4.942 -0.874 1.00 0.00 H new ATOM 0 HG CYS A 15 7.769 -2.151 -1.225 1.00 0.00 H new ATOM 188 N ASN A 16 5.822 -4.806 -4.977 1.00 0.00 N ATOM 189 CA ASN A 16 6.558 -5.545 -5.997 1.00 0.00 C ATOM 190 C ASN A 16 8.033 -5.662 -5.625 1.00 0.00 C ATOM 191 O ASN A 16 8.667 -6.686 -5.875 1.00 0.00 O ATOM 192 CB ASN A 16 6.415 -4.859 -7.357 1.00 0.00 C ATOM 193 CG ASN A 16 6.801 -5.769 -8.507 1.00 0.00 C ATOM 194 OD1 ASN A 16 7.958 -5.803 -8.925 1.00 0.00 O ATOM 195 ND2 ASN A 16 5.829 -6.513 -9.024 1.00 0.00 N ATOM 0 H ASN A 16 5.085 -4.203 -5.343 1.00 0.00 H new ATOM 0 HA ASN A 16 6.137 -6.548 -6.059 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.384 -4.530 -7.488 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.040 -3.966 -7.378 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.028 -7.145 -9.799 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.884 -6.452 -8.645 1.00 0.00 H new ATOM 202 N GLU A 17 8.572 -4.604 -5.027 1.00 0.00 N ATOM 203 CA GLU A 17 9.973 -4.588 -4.622 1.00 0.00 C ATOM 204 C GLU A 17 10.369 -5.915 -3.981 1.00 0.00 C ATOM 205 O GLU A 17 11.211 -6.644 -4.507 1.00 0.00 O ATOM 206 CB GLU A 17 10.231 -3.440 -3.643 1.00 0.00 C ATOM 207 CG GLU A 17 11.652 -2.906 -3.693 1.00 0.00 C ATOM 208 CD GLU A 17 12.668 -3.901 -3.166 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.266 -4.828 -2.434 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.866 -3.751 -3.488 1.00 0.00 O ATOM 0 H GLU A 17 8.061 -3.748 -4.813 1.00 0.00 H new ATOM 0 HA GLU A 17 10.581 -4.439 -5.514 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.538 -2.627 -3.859 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.016 -3.782 -2.631 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.903 -2.647 -4.722 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.712 -1.988 -3.109 1.00 0.00 H new ATOM 217 N CYS A 18 9.756 -6.222 -2.843 1.00 0.00 N ATOM 218 CA CYS A 18 10.044 -7.460 -2.128 1.00 0.00 C ATOM 219 C CYS A 18 8.891 -8.449 -2.268 1.00 0.00 C ATOM 220 O CYS A 18 9.105 -9.650 -2.432 1.00 0.00 O ATOM 221 CB CYS A 18 10.307 -7.171 -0.649 1.00 0.00 C ATOM 222 SG CYS A 18 8.849 -6.566 0.260 1.00 0.00 S ATOM 0 H CYS A 18 9.056 -5.630 -2.396 1.00 0.00 H new ATOM 0 HA CYS A 18 10.937 -7.905 -2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.668 -8.081 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.104 -6.431 -0.570 1.00 0.00 H new ATOM 0 HG CYS A 18 8.409 -5.479 -0.300 1.00 0.00 H new ATOM 227 N GLY A 19 7.666 -7.935 -2.201 1.00 0.00 N ATOM 228 CA GLY A 19 6.497 -8.787 -2.321 1.00 0.00 C ATOM 229 C GLY A 19 5.635 -8.767 -1.075 1.00 0.00 C ATOM 230 O GLY A 19 5.029 -9.776 -0.714 1.00 0.00 O ATOM 0 H GLY A 19 7.463 -6.945 -2.066 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.902 -8.464 -3.176 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.816 -9.810 -2.522 1.00 0.00 H new ATOM 234 N LYS A 20 5.580 -7.616 -0.414 1.00 0.00 N ATOM 235 CA LYS A 20 4.786 -7.467 0.800 1.00 0.00 C ATOM 236 C LYS A 20 3.366 -7.019 0.471 1.00 0.00 C ATOM 237 O LYS A 20 3.122 -6.413 -0.573 1.00 0.00 O ATOM 238 CB LYS A 20 5.444 -6.459 1.745 1.00 0.00 C ATOM 239 CG LYS A 20 5.175 -6.735 3.214 1.00 0.00 C ATOM 240 CD LYS A 20 6.232 -7.648 3.812 1.00 0.00 C ATOM 241 CE LYS A 20 5.901 -9.114 3.578 1.00 0.00 C ATOM 242 NZ LYS A 20 6.482 -9.616 2.302 1.00 0.00 N ATOM 0 H LYS A 20 6.076 -6.772 -0.699 1.00 0.00 H new ATOM 0 HA LYS A 20 4.737 -8.438 1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.521 -6.464 1.575 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.087 -5.459 1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.152 -5.794 3.764 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.192 -7.193 3.325 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.203 -7.419 3.373 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.314 -7.459 4.882 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.280 -9.709 4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.819 -9.244 3.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.728 -10.028 1.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.928 -8.828 1.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.196 -10.343 2.508 1.00 0.00 H new ATOM 256 N VAL A 21 2.432 -7.320 1.367 1.00 0.00 N ATOM 257 CA VAL A 21 1.036 -6.946 1.173 1.00 0.00 C ATOM 258 C VAL A 21 0.472 -6.262 2.413 1.00 0.00 C ATOM 259 O VAL A 21 0.704 -6.705 3.539 1.00 0.00 O ATOM 260 CB VAL A 21 0.168 -8.172 0.836 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.298 -7.777 0.732 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.645 -8.825 -0.452 1.00 0.00 C ATOM 0 H VAL A 21 2.617 -7.822 2.235 1.00 0.00 H new ATOM 0 HA VAL A 21 1.009 -6.250 0.335 1.00 0.00 H new ATOM 0 HB VAL A 21 0.267 -8.898 1.643 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.896 -8.657 0.493 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.631 -7.359 1.682 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.419 -7.032 -0.054 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.020 -9.690 -0.675 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.577 -8.108 -1.270 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.680 -9.146 -0.336 1.00 0.00 H new ATOM 272 N PHE A 22 -0.271 -5.181 2.201 1.00 0.00 N ATOM 273 CA PHE A 22 -0.868 -4.435 3.302 1.00 0.00 C ATOM 274 C PHE A 22 -2.352 -4.185 3.048 1.00 0.00 C ATOM 275 O PHE A 22 -2.870 -4.490 1.973 1.00 0.00 O ATOM 276 CB PHE A 22 -0.141 -3.104 3.498 1.00 0.00 C ATOM 277 CG PHE A 22 1.340 -3.254 3.702 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.187 -3.421 2.619 1.00 0.00 C ATOM 279 CD2 PHE A 22 1.883 -3.227 4.976 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.551 -3.559 2.802 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.246 -3.364 5.165 1.00 0.00 C ATOM 282 CZ PHE A 22 4.080 -3.531 4.077 1.00 0.00 C ATOM 0 H PHE A 22 -0.474 -4.802 1.276 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.768 -5.032 4.209 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.318 -2.471 2.628 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.568 -2.589 4.359 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.778 -3.444 1.620 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.235 -3.098 5.830 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.201 -3.688 1.949 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.658 -3.340 6.163 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.145 -3.640 4.223 1.00 0.00 H new ATOM 292 N THR A 23 -3.031 -3.627 4.045 1.00 0.00 N ATOM 293 CA THR A 23 -4.455 -3.336 3.931 1.00 0.00 C ATOM 294 C THR A 23 -4.693 -1.859 3.641 1.00 0.00 C ATOM 295 O THR A 23 -5.672 -1.496 2.989 1.00 0.00 O ATOM 296 CB THR A 23 -5.212 -3.724 5.215 1.00 0.00 C ATOM 297 OG1 THR A 23 -6.623 -3.713 4.975 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.878 -2.767 6.350 1.00 0.00 C ATOM 0 H THR A 23 -2.618 -3.367 4.941 1.00 0.00 H new ATOM 0 HA THR A 23 -4.834 -3.932 3.101 1.00 0.00 H new ATOM 0 HB THR A 23 -4.901 -4.728 5.504 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.096 -3.962 5.796 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.424 -3.061 7.246 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.807 -2.800 6.550 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.163 -1.754 6.067 1.00 0.00 H new ATOM 306 N GLN A 24 -3.792 -1.012 4.128 1.00 0.00 N ATOM 307 CA GLN A 24 -3.906 0.427 3.920 1.00 0.00 C ATOM 308 C GLN A 24 -2.738 0.951 3.090 1.00 0.00 C ATOM 309 O GLN A 24 -1.602 0.506 3.249 1.00 0.00 O ATOM 310 CB GLN A 24 -3.960 1.155 5.264 1.00 0.00 C ATOM 311 CG GLN A 24 -5.237 0.895 6.046 1.00 0.00 C ATOM 312 CD GLN A 24 -5.487 1.936 7.119 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.906 3.022 7.093 1.00 0.00 O ATOM 314 NE2 GLN A 24 -6.354 1.611 8.070 1.00 0.00 N ATOM 0 H GLN A 24 -2.976 -1.297 4.669 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.830 0.618 3.374 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.106 0.849 5.868 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.861 2.227 5.091 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.082 0.878 5.358 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.181 -0.091 6.508 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.812 0.700 8.052 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.562 2.272 8.818 1.00 0.00 H new ATOM 323 N ASN A 25 -3.026 1.899 2.204 1.00 0.00 N ATOM 324 CA ASN A 25 -1.999 2.483 1.349 1.00 0.00 C ATOM 325 C ASN A 25 -0.842 3.026 2.181 1.00 0.00 C ATOM 326 O ASN A 25 0.311 2.641 1.987 1.00 0.00 O ATOM 327 CB ASN A 25 -2.596 3.602 0.492 1.00 0.00 C ATOM 328 CG ASN A 25 -1.530 4.453 -0.171 1.00 0.00 C ATOM 329 OD1 ASN A 25 -1.368 5.629 0.154 1.00 0.00 O ATOM 330 ND2 ASN A 25 -0.797 3.859 -1.106 1.00 0.00 N ATOM 0 H ASN A 25 -3.962 2.279 2.059 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.616 1.699 0.696 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.238 3.166 -0.274 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.228 4.235 1.115 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.064 4.380 -1.587 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.967 2.882 -1.343 1.00 0.00 H new ATOM 337 N SER A 26 -1.158 3.923 3.110 1.00 0.00 N ATOM 338 CA SER A 26 -0.145 4.523 3.970 1.00 0.00 C ATOM 339 C SER A 26 0.892 3.486 4.391 1.00 0.00 C ATOM 340 O SER A 26 2.093 3.758 4.394 1.00 0.00 O ATOM 341 CB SER A 26 -0.797 5.140 5.209 1.00 0.00 C ATOM 342 OG SER A 26 0.046 6.115 5.797 1.00 0.00 O ATOM 0 H SER A 26 -2.108 4.250 3.286 1.00 0.00 H new ATOM 0 HA SER A 26 0.358 5.307 3.405 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.748 5.595 4.934 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.016 4.358 5.936 1.00 0.00 H new ATOM 0 HG SER A 26 -0.394 6.495 6.586 1.00 0.00 H new ATOM 348 N HIS A 27 0.420 2.295 4.746 1.00 0.00 N ATOM 349 CA HIS A 27 1.305 1.216 5.168 1.00 0.00 C ATOM 350 C HIS A 27 2.294 0.860 4.062 1.00 0.00 C ATOM 351 O HIS A 27 3.489 0.693 4.313 1.00 0.00 O ATOM 352 CB HIS A 27 0.491 -0.018 5.557 1.00 0.00 C ATOM 353 CG HIS A 27 -0.458 0.223 6.690 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.113 1.344 7.074 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.827 -0.760 7.585 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.859 1.021 8.180 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.669 -0.254 8.468 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.571 2.053 4.750 1.00 0.00 H new ATOM 0 HA HIS A 27 1.867 1.560 6.037 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.072 -0.360 4.689 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.174 -0.822 5.831 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.481 -1.783 7.567 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.498 1.699 8.726 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.099 -0.762 9.241 1.00 0.00 H new ATOM 365 N LEU A 28 1.789 0.745 2.839 1.00 0.00 N ATOM 366 CA LEU A 28 2.628 0.408 1.694 1.00 0.00 C ATOM 367 C LEU A 28 3.563 1.562 1.346 1.00 0.00 C ATOM 368 O LEU A 28 4.781 1.455 1.495 1.00 0.00 O ATOM 369 CB LEU A 28 1.758 0.059 0.485 1.00 0.00 C ATOM 370 CG LEU A 28 2.494 -0.112 -0.844 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.302 -1.400 -0.846 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.510 -0.096 -2.005 1.00 0.00 C ATOM 0 H LEU A 28 0.803 0.880 2.614 1.00 0.00 H new ATOM 0 HA LEU A 28 3.234 -0.458 1.960 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.223 -0.865 0.702 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.008 0.841 0.364 1.00 0.00 H new ATOM 0 HG LEU A 28 3.182 0.724 -0.965 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.819 -1.504 -1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.034 -1.372 -0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.634 -2.249 -0.701 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.052 -0.219 -2.943 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.796 -0.912 -1.888 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.976 0.854 -2.016 1.00 0.00 H new ATOM 384 N THR A 29 2.986 2.666 0.882 1.00 0.00 N ATOM 385 CA THR A 29 3.767 3.840 0.514 1.00 0.00 C ATOM 386 C THR A 29 4.873 4.105 1.529 1.00 0.00 C ATOM 387 O THR A 29 5.906 4.685 1.198 1.00 0.00 O ATOM 388 CB THR A 29 2.878 5.093 0.400 1.00 0.00 C ATOM 389 OG1 THR A 29 3.692 6.255 0.204 1.00 0.00 O ATOM 390 CG2 THR A 29 2.028 5.268 1.650 1.00 0.00 C ATOM 0 H THR A 29 1.980 2.771 0.752 1.00 0.00 H new ATOM 0 HA THR A 29 4.213 3.631 -0.458 1.00 0.00 H new ATOM 0 HB THR A 29 2.216 4.965 -0.456 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.119 7.047 0.131 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.409 6.159 1.547 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.389 4.395 1.781 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.677 5.376 2.519 1.00 0.00 H new ATOM 398 N ASN A 30 4.648 3.677 2.767 1.00 0.00 N ATOM 399 CA ASN A 30 5.627 3.868 3.831 1.00 0.00 C ATOM 400 C ASN A 30 6.690 2.774 3.797 1.00 0.00 C ATOM 401 O ASN A 30 7.888 3.057 3.795 1.00 0.00 O ATOM 402 CB ASN A 30 4.933 3.878 5.195 1.00 0.00 C ATOM 403 CG ASN A 30 5.876 3.517 6.326 1.00 0.00 C ATOM 404 OD1 ASN A 30 7.095 3.630 6.193 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.315 3.079 7.447 1.00 0.00 N ATOM 0 H ASN A 30 3.797 3.196 3.058 1.00 0.00 H new ATOM 0 HA ASN A 30 6.116 4.829 3.672 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.512 4.867 5.378 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.100 3.175 5.181 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.899 2.820 8.242 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.300 3.001 7.513 1.00 0.00 H new ATOM 412 N HIS A 31 6.242 1.523 3.769 1.00 0.00 N ATOM 413 CA HIS A 31 7.154 0.385 3.733 1.00 0.00 C ATOM 414 C HIS A 31 8.276 0.619 2.725 1.00 0.00 C ATOM 415 O HIS A 31 9.455 0.502 3.057 1.00 0.00 O ATOM 416 CB HIS A 31 6.394 -0.894 3.380 1.00 0.00 C ATOM 417 CG HIS A 31 7.288 -2.049 3.048 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.831 -2.880 4.006 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.731 -2.512 1.856 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.571 -3.802 3.417 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.527 -3.601 2.112 1.00 0.00 N ATOM 0 H HIS A 31 5.253 1.271 3.771 1.00 0.00 H new ATOM 0 HA HIS A 31 7.596 0.274 4.723 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.754 -1.170 4.218 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.740 -0.696 2.531 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.501 -2.101 0.884 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.119 -4.587 3.917 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.006 -4.163 1.409 1.00 0.00 H new ATOM 429 N TRP A 32 7.899 0.949 1.495 1.00 0.00 N ATOM 430 CA TRP A 32 8.873 1.199 0.439 1.00 0.00 C ATOM 431 C TRP A 32 10.114 1.890 0.995 1.00 0.00 C ATOM 432 O TRP A 32 11.219 1.708 0.483 1.00 0.00 O ATOM 433 CB TRP A 32 8.251 2.054 -0.666 1.00 0.00 C ATOM 434 CG TRP A 32 7.574 1.246 -1.732 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.398 0.560 -1.618 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.033 1.038 -3.072 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.099 -0.061 -2.806 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.086 0.217 -3.714 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.152 1.467 -3.792 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.226 -0.183 -5.041 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.289 1.069 -5.108 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.331 0.252 -5.722 1.00 0.00 C ATOM 0 H TRP A 32 6.926 1.050 1.205 1.00 0.00 H new ATOM 0 HA TRP A 32 9.171 0.238 0.020 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.526 2.737 -0.223 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.028 2.666 -1.123 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.792 0.513 -0.725 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.275 -0.636 -2.983 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.896 2.098 -3.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.489 -0.814 -5.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.150 1.394 -5.673 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.467 -0.040 -6.753 1.00 0.00 H new ATOM 453 N ARG A 33 9.924 2.682 2.045 1.00 0.00 N ATOM 454 CA ARG A 33 11.028 3.401 2.669 1.00 0.00 C ATOM 455 C ARG A 33 12.254 2.503 2.804 1.00 0.00 C ATOM 456 O ARG A 33 13.329 2.822 2.296 1.00 0.00 O ATOM 457 CB ARG A 33 10.611 3.924 4.045 1.00 0.00 C ATOM 458 CG ARG A 33 9.872 5.251 3.994 1.00 0.00 C ATOM 459 CD ARG A 33 10.022 6.022 5.296 1.00 0.00 C ATOM 460 NE ARG A 33 11.417 6.342 5.585 1.00 0.00 N ATOM 461 CZ ARG A 33 11.797 7.148 6.570 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.891 7.712 7.357 1.00 0.00 N ATOM 463 NH2 ARG A 33 13.086 7.391 6.771 1.00 0.00 N ATOM 0 H ARG A 33 9.016 2.842 2.481 1.00 0.00 H new ATOM 0 HA ARG A 33 11.286 4.246 2.030 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.975 3.182 4.529 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.500 4.036 4.666 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.255 5.851 3.168 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.815 5.073 3.795 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.443 6.944 5.240 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.608 5.434 6.115 1.00 0.00 H new ATOM 0 HE ARG A 33 12.139 5.924 4.998 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.899 7.527 7.207 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.186 8.330 8.113 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.786 6.959 6.169 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.376 8.010 7.528 1.00 0.00 H new ATOM 477 N ILE A 34 12.085 1.379 3.493 1.00 0.00 N ATOM 478 CA ILE A 34 13.177 0.435 3.694 1.00 0.00 C ATOM 479 C ILE A 34 13.839 0.070 2.370 1.00 0.00 C ATOM 480 O ILE A 34 15.019 -0.281 2.329 1.00 0.00 O ATOM 481 CB ILE A 34 12.688 -0.853 4.383 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.650 -1.561 3.510 1.00 0.00 C ATOM 483 CG2 ILE A 34 12.108 -0.533 5.752 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.646 -3.065 3.676 1.00 0.00 C ATOM 0 H ILE A 34 11.202 1.100 3.921 1.00 0.00 H new ATOM 0 HA ILE A 34 13.906 0.928 4.338 1.00 0.00 H new ATOM 0 HB ILE A 34 13.538 -1.522 4.518 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.660 -1.174 3.751 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.841 -1.319 2.464 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.767 -1.453 6.227 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.874 -0.067 6.372 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.267 0.151 5.640 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.886 -3.501 3.027 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.624 -3.463 3.407 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.425 -3.316 4.713 1.00 0.00 H new ATOM 496 N HIS A 35 13.073 0.157 1.287 1.00 0.00 N ATOM 497 CA HIS A 35 13.586 -0.162 -0.040 1.00 0.00 C ATOM 498 C HIS A 35 14.266 1.052 -0.666 1.00 0.00 C ATOM 499 O HIS A 35 15.275 0.924 -1.360 1.00 0.00 O ATOM 500 CB HIS A 35 12.453 -0.649 -0.945 1.00 0.00 C ATOM 501 CG HIS A 35 11.896 -1.980 -0.543 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.689 -3.063 -0.229 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.617 -2.399 -0.404 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.921 -4.092 0.084 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.659 -3.715 -0.013 1.00 0.00 N ATOM 0 H HIS A 35 12.095 0.446 1.303 1.00 0.00 H new ATOM 0 HA HIS A 35 14.325 -0.957 0.065 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.651 0.089 -0.938 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.819 -0.712 -1.970 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.709 -3.069 -0.237 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.728 -1.808 -0.570 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.267 -5.074 0.370 1.00 0.00 H new