USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 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 -133:sc= 0.352 USER MOD Set 1.2: A 18 CYS SG : rot 170:sc= -0.213 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.56 K(o=-3.6,f=-9.4!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.158 K(o=-3.6,f=-7.4!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.664 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0791) USER MOD Single : A 21 ASN : amide:sc= -0.139 K(o=-0.14,f=-3!) USER MOD Single : A 25 HIS :FLIP no HE2:sc= -0.451 F(o=-0.97,f=-0.45) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0277 X(o=-0.028,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.561 9.438 4.499 1.00 0.00 N ATOM 138 CA TYR A 13 1.998 8.125 4.205 1.00 0.00 C ATOM 139 C TYR A 13 0.571 8.014 4.733 1.00 0.00 C ATOM 140 O TYR A 13 0.294 8.351 5.883 1.00 0.00 O ATOM 141 CB TYR A 13 2.867 7.026 4.818 1.00 0.00 C ATOM 142 CG TYR A 13 4.342 7.361 4.839 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.159 7.056 3.757 1.00 0.00 C ATOM 144 CD2 TYR A 13 4.918 7.981 5.941 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.506 7.359 3.772 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.264 8.289 5.964 1.00 0.00 C ATOM 147 CZ TYR A 13 7.054 7.976 4.877 1.00 0.00 C ATOM 148 OH TYR A 13 8.396 8.280 4.897 1.00 0.00 O ATOM 0 HA TYR A 13 1.976 8.001 3.122 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.532 6.836 5.838 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.721 6.103 4.257 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.733 6.574 2.890 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.303 8.226 6.794 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.127 7.114 2.923 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.696 8.772 6.828 1.00 0.00 H new ATOM 0 HH TYR A 13 8.621 8.713 5.747 1.00 0.00 H new ATOM 158 N GLY A 14 -0.332 7.537 3.881 1.00 0.00 N ATOM 159 CA GLY A 14 -1.720 7.388 4.278 1.00 0.00 C ATOM 160 C GLY A 14 -2.381 6.185 3.636 1.00 0.00 C ATOM 161 O GLY A 14 -2.750 6.223 2.462 1.00 0.00 O ATOM 0 H GLY A 14 -0.127 7.251 2.924 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.776 7.294 5.362 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.271 8.289 4.007 1.00 0.00 H new ATOM 165 N CYS A 15 -2.530 5.113 4.406 1.00 0.00 N ATOM 166 CA CYS A 15 -3.150 3.891 3.906 1.00 0.00 C ATOM 167 C CYS A 15 -4.600 4.142 3.504 1.00 0.00 C ATOM 168 O CYS A 15 -5.477 4.276 4.357 1.00 0.00 O ATOM 169 CB CYS A 15 -3.085 2.790 4.966 1.00 0.00 C ATOM 170 SG CYS A 15 -3.911 1.241 4.481 1.00 0.00 S ATOM 0 H CYS A 15 -2.230 5.065 5.380 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.598 3.568 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.040 2.577 5.190 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.539 3.159 5.886 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.661 0.825 5.458 1.00 0.00 H new ATOM 175 N ASN A 16 -4.845 4.203 2.199 1.00 0.00 N ATOM 176 CA ASN A 16 -6.189 4.437 1.684 1.00 0.00 C ATOM 177 C ASN A 16 -6.962 3.128 1.565 1.00 0.00 C ATOM 178 O ASN A 16 -8.080 3.100 1.050 1.00 0.00 O ATOM 179 CB ASN A 16 -6.122 5.129 0.321 1.00 0.00 C ATOM 180 CG ASN A 16 -5.372 6.446 0.377 1.00 0.00 C ATOM 181 OD1 ASN A 16 -5.802 7.390 1.040 1.00 0.00 O ATOM 182 ND2 ASN A 16 -4.244 6.515 -0.320 1.00 0.00 N ATOM 0 H ASN A 16 -4.131 4.094 1.479 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.713 5.084 2.387 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.636 4.467 -0.396 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.134 5.306 -0.044 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.696 7.375 -0.320 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.925 5.708 -0.856 1.00 0.00 H new ATOM 189 N GLU A 17 -6.359 2.044 2.044 1.00 0.00 N ATOM 190 CA GLU A 17 -6.991 0.732 1.991 1.00 0.00 C ATOM 191 C GLU A 17 -7.921 0.526 3.183 1.00 0.00 C ATOM 192 O GLU A 17 -9.136 0.403 3.023 1.00 0.00 O ATOM 193 CB GLU A 17 -5.929 -0.370 1.963 1.00 0.00 C ATOM 194 CG GLU A 17 -6.408 -1.692 2.537 1.00 0.00 C ATOM 195 CD GLU A 17 -7.465 -2.354 1.674 1.00 0.00 C ATOM 196 OE1 GLU A 17 -8.123 -1.641 0.890 1.00 0.00 O ATOM 197 OE2 GLU A 17 -7.632 -3.587 1.784 1.00 0.00 O ATOM 0 H GLU A 17 -5.434 2.049 2.473 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.583 0.680 1.077 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.607 -0.526 0.933 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.056 -0.036 2.523 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.558 -2.366 2.645 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.812 -1.525 3.536 1.00 0.00 H new ATOM 204 N CYS A 18 -7.342 0.491 4.378 1.00 0.00 N ATOM 205 CA CYS A 18 -8.117 0.299 5.598 1.00 0.00 C ATOM 206 C CYS A 18 -8.390 1.635 6.284 1.00 0.00 C ATOM 207 O CYS A 18 -9.492 1.879 6.774 1.00 0.00 O ATOM 208 CB CYS A 18 -7.376 -0.636 6.556 1.00 0.00 C ATOM 209 SG CYS A 18 -5.891 0.099 7.313 1.00 0.00 S ATOM 0 H CYS A 18 -6.338 0.593 4.528 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.071 -0.152 5.326 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.059 -0.944 7.347 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.087 -1.537 6.016 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.456 -0.679 8.259 1.00 0.00 H new ATOM 214 N GLY A 19 -7.378 2.497 6.313 1.00 0.00 N ATOM 215 CA GLY A 19 -7.529 3.797 6.940 1.00 0.00 C ATOM 216 C GLY A 19 -6.576 3.995 8.102 1.00 0.00 C ATOM 217 O GLY A 19 -6.991 3.997 9.261 1.00 0.00 O ATOM 0 H GLY A 19 -6.457 2.318 5.914 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.359 4.577 6.198 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.554 3.910 7.292 1.00 0.00 H new ATOM 221 N LYS A 20 -5.295 4.160 7.793 1.00 0.00 N ATOM 222 CA LYS A 20 -4.279 4.359 8.819 1.00 0.00 C ATOM 223 C LYS A 20 -3.058 5.071 8.246 1.00 0.00 C ATOM 224 O LYS A 20 -2.375 4.543 7.370 1.00 0.00 O ATOM 225 CB LYS A 20 -3.863 3.015 9.421 1.00 0.00 C ATOM 226 CG LYS A 20 -4.695 2.603 10.624 1.00 0.00 C ATOM 227 CD LYS A 20 -4.103 1.390 11.322 1.00 0.00 C ATOM 228 CE LYS A 20 -3.061 1.795 12.354 1.00 0.00 C ATOM 229 NZ LYS A 20 -3.686 2.372 13.576 1.00 0.00 N ATOM 0 H LYS A 20 -4.935 4.160 6.839 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.707 4.984 9.602 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.941 2.244 8.655 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.815 3.067 9.715 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.757 3.434 11.327 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.713 2.379 10.304 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.898 0.825 11.808 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.648 0.730 10.584 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.464 0.925 12.628 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.380 2.524 11.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.981 2.415 14.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.032 3.331 13.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.483 1.774 13.874 1.00 0.00 H new ATOM 243 N ASN A 21 -2.789 6.272 8.748 1.00 0.00 N ATOM 244 CA ASN A 21 -1.649 7.055 8.286 1.00 0.00 C ATOM 245 C ASN A 21 -0.415 6.777 9.139 1.00 0.00 C ATOM 246 O ASN A 21 -0.496 6.099 10.164 1.00 0.00 O ATOM 247 CB ASN A 21 -1.982 8.548 8.322 1.00 0.00 C ATOM 248 CG ASN A 21 -2.692 8.951 9.600 1.00 0.00 C ATOM 249 OD1 ASN A 21 -2.590 8.272 10.621 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.418 10.062 9.548 1.00 0.00 N ATOM 0 H ASN A 21 -3.345 6.724 9.474 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.431 6.762 7.259 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.063 9.125 8.223 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.609 8.798 7.467 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.919 10.383 10.376 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.474 10.594 8.680 1.00 0.00 H new ATOM 257 N PHE A 22 0.726 7.305 8.710 1.00 0.00 N ATOM 258 CA PHE A 22 1.977 7.114 9.434 1.00 0.00 C ATOM 259 C PHE A 22 2.934 8.276 9.184 1.00 0.00 C ATOM 260 O PHE A 22 2.759 9.046 8.240 1.00 0.00 O ATOM 261 CB PHE A 22 2.636 5.797 9.017 1.00 0.00 C ATOM 262 CG PHE A 22 1.774 4.592 9.261 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.665 4.048 10.531 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.073 4.003 8.222 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.874 2.938 10.758 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.279 2.893 8.443 1.00 0.00 C ATOM 267 CZ PHE A 22 0.179 2.360 9.714 1.00 0.00 C ATOM 0 H PHE A 22 0.810 7.869 7.864 1.00 0.00 H new ATOM 0 HA PHE A 22 1.749 7.077 10.499 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.888 5.845 7.958 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.573 5.680 9.562 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.204 4.497 11.352 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.147 4.416 7.227 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.799 2.522 11.752 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.262 2.443 7.624 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.441 1.494 9.890 1.00 0.00 H new ATOM 277 N GLY A 23 3.946 8.396 10.038 1.00 0.00 N ATOM 278 CA GLY A 23 4.915 9.467 9.894 1.00 0.00 C ATOM 279 C GLY A 23 6.223 8.988 9.297 1.00 0.00 C ATOM 280 O GLY A 23 6.996 9.782 8.760 1.00 0.00 O ATOM 0 H GLY A 23 4.112 7.771 10.827 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.496 10.250 9.262 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.106 9.914 10.870 1.00 0.00 H new ATOM 284 N ARG A 24 6.474 7.686 9.391 1.00 0.00 N ATOM 285 CA ARG A 24 7.699 7.103 8.858 1.00 0.00 C ATOM 286 C ARG A 24 7.390 6.123 7.730 1.00 0.00 C ATOM 287 O ARG A 24 6.368 5.436 7.753 1.00 0.00 O ATOM 288 CB ARG A 24 8.475 6.390 9.968 1.00 0.00 C ATOM 289 CG ARG A 24 8.986 7.326 11.051 1.00 0.00 C ATOM 290 CD ARG A 24 9.709 6.564 12.150 1.00 0.00 C ATOM 291 NE ARG A 24 10.141 7.443 13.233 1.00 0.00 N ATOM 292 CZ ARG A 24 11.128 8.324 13.115 1.00 0.00 C ATOM 293 NH1 ARG A 24 11.781 8.443 11.968 1.00 0.00 N ATOM 294 NH2 ARG A 24 11.463 9.090 14.146 1.00 0.00 N ATOM 0 H ARG A 24 5.845 7.015 9.832 1.00 0.00 H new ATOM 0 HA ARG A 24 8.311 7.911 8.457 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.832 5.637 10.424 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.321 5.862 9.527 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.661 8.060 10.611 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.150 7.879 11.480 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.050 5.793 12.550 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.576 6.055 11.728 1.00 0.00 H new ATOM 0 HE ARG A 24 9.658 7.377 14.129 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.526 7.857 11.173 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.538 9.120 11.880 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.962 9.002 15.030 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.221 9.766 14.054 1.00 0.00 H new ATOM 308 N HIS A 25 8.279 6.065 6.743 1.00 0.00 N ATOM 309 CA HIS A 25 8.100 5.170 5.606 1.00 0.00 C ATOM 310 C HIS A 25 7.911 3.730 6.072 1.00 0.00 C ATOM 311 O HIS A 25 7.007 3.032 5.614 1.00 0.00 O ATOM 312 CB HIS A 25 9.303 5.260 4.665 1.00 0.00 C ATOM 313 CG HIS A 25 9.153 4.441 3.421 1.00 0.00 C ATOM 314 ND1 HIS A 25 10.081 3.853 2.630 1.00 0.00 N flip ATOM 315 CD2 HIS A 25 7.929 4.148 2.856 1.00 0.00 C flip ATOM 316 CE1 HIS A 25 9.409 3.221 1.613 1.00 0.00 C flip ATOM 317 NE2 HIS A 25 8.112 3.414 1.773 1.00 0.00 N flip ATOM 0 H HIS A 25 9.130 6.627 6.708 1.00 0.00 H new ATOM 0 HA HIS A 25 7.204 5.480 5.069 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.459 6.302 4.387 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.196 4.935 5.199 1.00 0.00 H new ATOM 0 HD1 HIS A 25 11.092 3.875 2.765 1.00 0.00 H new ATOM 0 HD2 HIS A 25 6.971 4.468 3.239 1.00 0.00 H new ATOM 0 HE1 HIS A 25 9.866 2.658 0.813 1.00 0.00 H new ATOM 325 N SER A 26 8.771 3.291 6.986 1.00 0.00 N ATOM 326 CA SER A 26 8.702 1.932 7.511 1.00 0.00 C ATOM 327 C SER A 26 7.327 1.651 8.110 1.00 0.00 C ATOM 328 O SER A 26 6.725 0.610 7.849 1.00 0.00 O ATOM 329 CB SER A 26 9.786 1.716 8.568 1.00 0.00 C ATOM 330 OG SER A 26 9.748 2.734 9.553 1.00 0.00 O ATOM 0 H SER A 26 9.524 3.857 7.378 1.00 0.00 H new ATOM 0 HA SER A 26 8.867 1.240 6.685 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.649 0.743 9.040 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.766 1.704 8.091 1.00 0.00 H new ATOM 0 HG SER A 26 10.449 2.572 10.218 1.00 0.00 H new ATOM 336 N HIS A 27 6.837 2.588 8.916 1.00 0.00 N ATOM 337 CA HIS A 27 5.533 2.443 9.553 1.00 0.00 C ATOM 338 C HIS A 27 4.478 2.011 8.538 1.00 0.00 C ATOM 339 O HIS A 27 3.638 1.157 8.826 1.00 0.00 O ATOM 340 CB HIS A 27 5.115 3.757 10.212 1.00 0.00 C ATOM 341 CG HIS A 27 5.612 3.907 11.617 1.00 0.00 C ATOM 342 ND1 HIS A 27 5.006 4.725 12.547 1.00 0.00 N ATOM 343 CD2 HIS A 27 6.664 3.336 12.250 1.00 0.00 C ATOM 344 CE1 HIS A 27 5.664 4.652 13.690 1.00 0.00 C ATOM 345 NE2 HIS A 27 6.674 3.815 13.536 1.00 0.00 N ATOM 0 H HIS A 27 7.323 3.455 9.143 1.00 0.00 H new ATOM 0 HA HIS A 27 5.614 1.671 10.318 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.487 4.589 9.613 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.027 3.825 10.211 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.365 2.634 11.822 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.418 5.186 14.596 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.352 3.565 14.256 1.00 0.00 H new ATOM 353 N LEU A 28 4.526 2.606 7.352 1.00 0.00 N ATOM 354 CA LEU A 28 3.574 2.284 6.295 1.00 0.00 C ATOM 355 C LEU A 28 3.806 0.872 5.766 1.00 0.00 C ATOM 356 O LEU A 28 2.870 0.080 5.652 1.00 0.00 O ATOM 357 CB LEU A 28 3.689 3.294 5.152 1.00 0.00 C ATOM 358 CG LEU A 28 2.874 2.983 3.896 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.385 3.098 4.184 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.273 3.911 2.758 1.00 0.00 C ATOM 0 H LEU A 28 5.214 3.314 7.098 1.00 0.00 H new ATOM 0 HA LEU A 28 2.570 2.335 6.716 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.384 4.271 5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.739 3.374 4.869 1.00 0.00 H new ATOM 0 HG LEU A 28 3.086 1.958 3.593 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.821 2.873 3.279 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.110 2.392 4.967 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.155 4.112 4.512 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.683 3.675 1.872 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.091 4.945 3.051 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.332 3.778 2.535 1.00 0.00 H new ATOM 372 N ILE A 29 5.058 0.564 5.446 1.00 0.00 N ATOM 373 CA ILE A 29 5.412 -0.754 4.932 1.00 0.00 C ATOM 374 C ILE A 29 4.985 -1.853 5.898 1.00 0.00 C ATOM 375 O ILE A 29 4.227 -2.752 5.534 1.00 0.00 O ATOM 376 CB ILE A 29 6.927 -0.870 4.677 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.391 0.233 3.723 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.266 -2.242 4.115 1.00 0.00 C ATOM 379 CD1 ILE A 29 6.541 0.352 2.478 1.00 0.00 C ATOM 0 H ILE A 29 5.844 1.208 5.533 1.00 0.00 H new ATOM 0 HA ILE A 29 4.882 -0.878 3.988 1.00 0.00 H new ATOM 0 HB ILE A 29 7.451 -0.748 5.625 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.383 1.186 4.251 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.423 0.039 3.431 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.340 -2.308 3.940 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.966 -3.011 4.827 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.735 -2.391 3.175 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.928 1.153 1.848 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.569 -0.588 1.927 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.512 0.577 2.760 1.00 0.00 H new ATOM 391 N GLU A 30 5.475 -1.774 7.131 1.00 0.00 N ATOM 392 CA GLU A 30 5.143 -2.763 8.150 1.00 0.00 C ATOM 393 C GLU A 30 3.631 -2.884 8.318 1.00 0.00 C ATOM 394 O GLU A 30 3.097 -3.985 8.458 1.00 0.00 O ATOM 395 CB GLU A 30 5.787 -2.388 9.486 1.00 0.00 C ATOM 396 CG GLU A 30 5.376 -3.293 10.636 1.00 0.00 C ATOM 397 CD GLU A 30 6.430 -3.369 11.724 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.179 -2.384 11.893 1.00 0.00 O ATOM 399 OE2 GLU A 30 6.505 -4.412 12.405 1.00 0.00 O ATOM 0 H GLU A 30 6.103 -1.036 7.448 1.00 0.00 H new ATOM 0 HA GLU A 30 5.534 -3.727 7.825 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.871 -2.421 9.379 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.522 -1.360 9.731 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.442 -2.928 11.065 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.181 -4.295 10.253 1.00 0.00 H new ATOM 406 N HIS A 31 2.947 -1.744 8.304 1.00 0.00 N ATOM 407 CA HIS A 31 1.496 -1.722 8.455 1.00 0.00 C ATOM 408 C HIS A 31 0.822 -2.519 7.342 1.00 0.00 C ATOM 409 O HIS A 31 -0.038 -3.362 7.602 1.00 0.00 O ATOM 410 CB HIS A 31 0.984 -0.281 8.448 1.00 0.00 C ATOM 411 CG HIS A 31 -0.478 -0.167 8.145 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.463 -0.528 9.040 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.121 0.274 7.038 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.648 -0.317 8.496 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.469 0.171 7.282 1.00 0.00 N ATOM 0 H HIS A 31 3.374 -0.825 8.190 1.00 0.00 H new ATOM 0 HA HIS A 31 1.247 -2.184 9.410 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.182 0.171 9.420 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.545 0.292 7.710 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.660 0.639 6.132 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.602 -0.511 8.965 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.211 0.429 6.631 1.00 0.00 H new ATOM 423 N LEU A 32 1.217 -2.248 6.103 1.00 0.00 N ATOM 424 CA LEU A 32 0.651 -2.939 4.951 1.00 0.00 C ATOM 425 C LEU A 32 0.763 -4.452 5.114 1.00 0.00 C ATOM 426 O LEU A 32 -0.092 -5.203 4.645 1.00 0.00 O ATOM 427 CB LEU A 32 1.359 -2.499 3.668 1.00 0.00 C ATOM 428 CG LEU A 32 0.878 -1.185 3.053 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.977 -0.555 2.213 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.372 -1.414 2.215 1.00 0.00 C ATOM 0 H LEU A 32 1.928 -1.554 5.871 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.405 -2.676 4.884 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.425 -2.410 3.877 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.245 -3.288 2.925 1.00 0.00 H new ATOM 0 HG LEU A 32 0.628 -0.498 3.861 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.616 0.379 1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.845 -0.354 2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.259 -1.238 1.412 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.700 -0.468 1.785 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.149 -2.119 1.414 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.163 -1.820 2.845 1.00 0.00 H new ATOM 442 N LYS A 33 1.823 -4.892 5.783 1.00 0.00 N ATOM 443 CA LYS A 33 2.047 -6.315 6.013 1.00 0.00 C ATOM 444 C LYS A 33 0.786 -6.984 6.549 1.00 0.00 C ATOM 445 O LYS A 33 0.321 -7.983 6.000 1.00 0.00 O ATOM 446 CB LYS A 33 3.203 -6.518 6.995 1.00 0.00 C ATOM 447 CG LYS A 33 4.493 -5.843 6.564 1.00 0.00 C ATOM 448 CD LYS A 33 5.166 -6.599 5.430 1.00 0.00 C ATOM 449 CE LYS A 33 4.696 -6.102 4.072 1.00 0.00 C ATOM 450 NZ LYS A 33 5.752 -6.248 3.032 1.00 0.00 N ATOM 0 H LYS A 33 2.541 -4.284 6.176 1.00 0.00 H new ATOM 0 HA LYS A 33 2.304 -6.776 5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.910 -6.133 7.972 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.384 -7.586 7.114 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.282 -4.822 6.247 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.173 -5.779 7.414 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.247 -6.484 5.506 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.951 -7.664 5.523 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.809 -6.658 3.769 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.405 -5.054 4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.393 -5.898 2.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.590 -5.697 3.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.012 -7.251 2.940 1.00 0.00 H new ATOM 464 N ARG A 34 0.237 -6.427 7.624 1.00 0.00 N ATOM 465 CA ARG A 34 -0.971 -6.971 8.234 1.00 0.00 C ATOM 466 C ARG A 34 -1.979 -7.388 7.167 1.00 0.00 C ATOM 467 O ARG A 34 -2.474 -8.515 7.172 1.00 0.00 O ATOM 468 CB ARG A 34 -1.602 -5.941 9.172 1.00 0.00 C ATOM 469 CG ARG A 34 -0.866 -5.789 10.493 1.00 0.00 C ATOM 470 CD ARG A 34 -1.811 -5.384 11.614 1.00 0.00 C ATOM 471 NE ARG A 34 -1.133 -4.606 12.647 1.00 0.00 N ATOM 472 CZ ARG A 34 -0.324 -5.139 13.556 1.00 0.00 C ATOM 473 NH1 ARG A 34 -0.093 -6.444 13.559 1.00 0.00 N ATOM 474 NH2 ARG A 34 0.257 -4.365 14.465 1.00 0.00 N ATOM 0 H ARG A 34 0.609 -5.600 8.090 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.691 -7.854 8.809 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.632 -4.974 8.669 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.634 -6.228 9.372 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.378 -6.729 10.749 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.081 -5.040 10.389 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.633 -4.800 11.201 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.247 -6.277 12.061 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.289 -3.598 12.672 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.537 -7.042 12.862 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.529 -6.850 14.258 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.082 -3.360 14.466 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.878 -4.775 15.162 1.00 0.00 H new ATOM 488 N HIS A 35 -2.277 -6.471 6.252 1.00 0.00 N ATOM 489 CA HIS A 35 -3.226 -6.743 5.178 1.00 0.00 C ATOM 490 C HIS A 35 -2.773 -7.936 4.341 1.00 0.00 C ATOM 491 O HIS A 35 -3.524 -8.891 4.144 1.00 0.00 O ATOM 492 CB HIS A 35 -3.387 -5.511 4.286 1.00 0.00 C ATOM 493 CG HIS A 35 -3.628 -4.246 5.051 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.465 -4.175 6.144 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.134 -2.998 4.875 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.477 -2.937 6.607 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.677 -2.203 5.854 1.00 0.00 N ATOM 0 H HIS A 35 -1.875 -5.534 6.233 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.188 -6.983 5.630 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.490 -5.393 3.678 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.218 -5.675 3.600 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.442 -2.686 4.107 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.044 -2.585 7.456 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.493 -1.208 5.980 1.00 0.00 H new