USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 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 130:sc= 0.246 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.933 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -4.93! C(o=-7.7!,f=-10!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.08 K(o=-7.7,f=-9.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= -0.407 F(o=-1.5,f=-0.41) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.388 K(o=-0.39,f=-1.4!) USER MOD Single : A 25 HIS : no HD1:sc= -0.702 X(o=-0.7,f=-0.56) USER MOD Single : A 26 SER OG : rot 180:sc= -0.279 USER MOD Single : A 27 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.43) USER MOD Single : A 33 LYS NZ :NH3+ -159:sc= 0.151 (180deg=-0.115) USER MOD ----------------------------------------------------------------- ATOM 137 N TYR A 13 2.469 9.265 4.557 1.00 0.00 N ATOM 138 CA TYR A 13 2.247 7.824 4.568 1.00 0.00 C ATOM 139 C TYR A 13 0.783 7.500 4.846 1.00 0.00 C ATOM 140 O TYR A 13 0.462 6.458 5.416 1.00 0.00 O ATOM 141 CB TYR A 13 3.136 7.158 5.620 1.00 0.00 C ATOM 142 CG TYR A 13 4.557 7.675 5.627 1.00 0.00 C ATOM 143 CD1 TYR A 13 5.536 7.084 4.837 1.00 0.00 C ATOM 144 CD2 TYR A 13 4.921 8.753 6.424 1.00 0.00 C ATOM 145 CE1 TYR A 13 6.836 7.553 4.841 1.00 0.00 C ATOM 146 CE2 TYR A 13 6.218 9.230 6.433 1.00 0.00 C ATOM 147 CZ TYR A 13 7.171 8.626 5.640 1.00 0.00 C ATOM 148 OH TYR A 13 8.464 9.097 5.648 1.00 0.00 O ATOM 0 HA TYR A 13 2.506 7.435 3.583 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.697 7.313 6.606 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.150 6.083 5.443 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.276 6.244 4.209 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.177 9.227 7.048 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.585 7.082 4.222 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.484 10.070 7.057 1.00 0.00 H new ATOM 0 HH TYR A 13 8.532 9.857 6.263 1.00 0.00 H new ATOM 158 N GLY A 14 -0.104 8.403 4.437 1.00 0.00 N ATOM 159 CA GLY A 14 -1.525 8.197 4.649 1.00 0.00 C ATOM 160 C GLY A 14 -2.044 6.962 3.939 1.00 0.00 C ATOM 161 O GLY A 14 -2.177 6.951 2.715 1.00 0.00 O ATOM 0 H GLY A 14 0.137 9.273 3.963 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.721 8.107 5.718 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.072 9.072 4.297 1.00 0.00 H new ATOM 165 N CYS A 15 -2.336 5.918 4.707 1.00 0.00 N ATOM 166 CA CYS A 15 -2.841 4.672 4.145 1.00 0.00 C ATOM 167 C CYS A 15 -4.321 4.794 3.794 1.00 0.00 C ATOM 168 O CYS A 15 -5.082 5.461 4.493 1.00 0.00 O ATOM 169 CB CYS A 15 -2.633 3.522 5.133 1.00 0.00 C ATOM 170 SG CYS A 15 -3.430 1.961 4.635 1.00 0.00 S ATOM 0 H CYS A 15 -2.231 5.911 5.722 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.285 4.463 3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.564 3.349 5.253 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.019 3.820 6.108 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.568 0.991 4.710 1.00 0.00 H new ATOM 175 N ASN A 16 -4.720 4.145 2.705 1.00 0.00 N ATOM 176 CA ASN A 16 -6.109 4.180 2.260 1.00 0.00 C ATOM 177 C ASN A 16 -6.775 2.821 2.446 1.00 0.00 C ATOM 178 O ASN A 16 -7.937 2.737 2.842 1.00 0.00 O ATOM 179 CB ASN A 16 -6.184 4.601 0.791 1.00 0.00 C ATOM 180 CG ASN A 16 -7.597 4.535 0.242 1.00 0.00 C ATOM 181 OD1 ASN A 16 -8.062 3.325 -0.047 1.00 0.00 O flip ATOM 182 ND2 ASN A 16 -8.261 5.559 0.081 1.00 0.00 N flip ATOM 0 H ASN A 16 -4.102 3.589 2.114 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.641 4.911 2.869 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.804 5.617 0.687 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.536 3.956 0.197 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.862 6.468 0.317 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.210 5.499 -0.288 1.00 0.00 H new ATOM 189 N GLU A 17 -6.029 1.758 2.157 1.00 0.00 N ATOM 190 CA GLU A 17 -6.548 0.402 2.293 1.00 0.00 C ATOM 191 C GLU A 17 -7.435 0.280 3.529 1.00 0.00 C ATOM 192 O GLU A 17 -8.579 -0.166 3.445 1.00 0.00 O ATOM 193 CB GLU A 17 -5.397 -0.602 2.376 1.00 0.00 C ATOM 194 CG GLU A 17 -4.452 -0.545 1.187 1.00 0.00 C ATOM 195 CD GLU A 17 -5.120 -0.959 -0.110 1.00 0.00 C ATOM 196 OE1 GLU A 17 -6.052 -1.789 -0.060 1.00 0.00 O ATOM 197 OE2 GLU A 17 -4.711 -0.452 -1.175 1.00 0.00 O ATOM 0 H GLU A 17 -5.065 1.810 1.828 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.151 0.181 1.412 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.830 -0.418 3.289 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.809 -1.608 2.454 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.064 0.469 1.084 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.598 -1.195 1.375 1.00 0.00 H new ATOM 204 N CYS A 18 -6.897 0.679 4.677 1.00 0.00 N ATOM 205 CA CYS A 18 -7.636 0.613 5.932 1.00 0.00 C ATOM 206 C CYS A 18 -7.937 2.014 6.459 1.00 0.00 C ATOM 207 O CYS A 18 -9.024 2.276 6.971 1.00 0.00 O ATOM 208 CB CYS A 18 -6.844 -0.178 6.974 1.00 0.00 C ATOM 209 SG CYS A 18 -5.381 0.697 7.617 1.00 0.00 S ATOM 0 H CYS A 18 -5.951 1.052 4.764 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.581 0.104 5.743 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.503 -0.423 7.807 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.525 -1.122 6.532 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.675 1.151 6.624 1.00 0.00 H new ATOM 214 N GLY A 19 -6.963 2.910 6.330 1.00 0.00 N ATOM 215 CA GLY A 19 -7.142 4.272 6.798 1.00 0.00 C ATOM 216 C GLY A 19 -6.311 4.576 8.028 1.00 0.00 C ATOM 217 O GLY A 19 -6.839 5.009 9.053 1.00 0.00 O ATOM 0 H GLY A 19 -6.054 2.717 5.910 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.873 4.965 6.001 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.195 4.440 7.024 1.00 0.00 H new ATOM 221 N LYS A 20 -5.006 4.349 7.930 1.00 0.00 N ATOM 222 CA LYS A 20 -4.098 4.601 9.043 1.00 0.00 C ATOM 223 C LYS A 20 -2.873 5.383 8.580 1.00 0.00 C ATOM 224 O LYS A 20 -2.099 4.909 7.750 1.00 0.00 O ATOM 225 CB LYS A 20 -3.661 3.280 9.680 1.00 0.00 C ATOM 226 CG LYS A 20 -4.680 2.707 10.651 1.00 0.00 C ATOM 227 CD LYS A 20 -4.148 1.467 11.349 1.00 0.00 C ATOM 228 CE LYS A 20 -5.184 0.869 12.289 1.00 0.00 C ATOM 229 NZ LYS A 20 -4.555 0.026 13.343 1.00 0.00 N ATOM 0 H LYS A 20 -4.552 3.990 7.090 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.629 5.198 9.785 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.472 2.551 8.892 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.718 3.434 10.205 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.940 3.461 11.394 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.596 2.459 10.115 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.859 0.725 10.605 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.249 1.722 11.911 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.755 1.671 12.758 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.890 0.268 11.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.294 -0.363 13.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.031 -0.754 12.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.900 0.605 13.906 1.00 0.00 H new ATOM 243 N ASN A 21 -2.704 6.584 9.123 1.00 0.00 N ATOM 244 CA ASN A 21 -1.572 7.432 8.766 1.00 0.00 C ATOM 245 C ASN A 21 -0.347 7.088 9.609 1.00 0.00 C ATOM 246 O ASN A 21 -0.466 6.513 10.691 1.00 0.00 O ATOM 247 CB ASN A 21 -1.934 8.907 8.951 1.00 0.00 C ATOM 248 CG ASN A 21 -2.588 9.177 10.293 1.00 0.00 C ATOM 249 OD1 ASN A 21 -2.095 8.746 11.335 1.00 0.00 O ATOM 250 ND2 ASN A 21 -3.705 9.895 10.272 1.00 0.00 N ATOM 0 H ASN A 21 -3.336 6.992 9.812 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.332 7.252 7.718 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.033 9.514 8.860 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.608 9.216 8.152 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.190 10.109 11.143 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.078 10.232 9.384 1.00 0.00 H new ATOM 257 N PHE A 22 0.830 7.444 9.105 1.00 0.00 N ATOM 258 CA PHE A 22 2.077 7.173 9.810 1.00 0.00 C ATOM 259 C PHE A 22 3.079 8.304 9.598 1.00 0.00 C ATOM 260 O PHE A 22 2.847 9.212 8.800 1.00 0.00 O ATOM 261 CB PHE A 22 2.678 5.848 9.337 1.00 0.00 C ATOM 262 CG PHE A 22 1.731 4.687 9.445 1.00 0.00 C ATOM 263 CD1 PHE A 22 1.530 4.052 10.660 1.00 0.00 C ATOM 264 CD2 PHE A 22 1.042 4.232 8.333 1.00 0.00 C ATOM 265 CE1 PHE A 22 0.660 2.983 10.763 1.00 0.00 C ATOM 266 CE2 PHE A 22 0.170 3.163 8.430 1.00 0.00 C ATOM 267 CZ PHE A 22 -0.022 2.539 9.647 1.00 0.00 C ATOM 0 H PHE A 22 0.946 7.921 8.211 1.00 0.00 H new ATOM 0 HA PHE A 22 1.855 7.103 10.875 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.995 5.952 8.299 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.571 5.634 9.924 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.059 4.396 11.536 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.187 4.718 7.379 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.514 2.495 11.715 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.360 2.817 7.555 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.704 1.705 9.726 1.00 0.00 H new ATOM 277 N GLY A 23 4.194 8.242 10.319 1.00 0.00 N ATOM 278 CA GLY A 23 5.215 9.266 10.196 1.00 0.00 C ATOM 279 C GLY A 23 6.517 8.724 9.642 1.00 0.00 C ATOM 280 O GLY A 23 7.314 9.467 9.070 1.00 0.00 O ATOM 0 H GLY A 23 4.409 7.501 10.986 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.851 10.062 9.546 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.398 9.712 11.174 1.00 0.00 H new ATOM 284 N ARG A 24 6.735 7.424 9.813 1.00 0.00 N ATOM 285 CA ARG A 24 7.952 6.783 9.328 1.00 0.00 C ATOM 286 C ARG A 24 7.661 5.922 8.102 1.00 0.00 C ATOM 287 O ARG A 24 6.577 5.354 7.972 1.00 0.00 O ATOM 288 CB ARG A 24 8.576 5.925 10.431 1.00 0.00 C ATOM 289 CG ARG A 24 8.999 6.720 11.655 1.00 0.00 C ATOM 290 CD ARG A 24 10.190 6.080 12.351 1.00 0.00 C ATOM 291 NE ARG A 24 9.866 4.761 12.888 1.00 0.00 N ATOM 292 CZ ARG A 24 10.776 3.914 13.355 1.00 0.00 C ATOM 293 NH1 ARG A 24 12.060 4.246 13.351 1.00 0.00 N ATOM 294 NH2 ARG A 24 10.403 2.731 13.828 1.00 0.00 N ATOM 0 H ARG A 24 6.085 6.794 10.284 1.00 0.00 H new ATOM 0 HA ARG A 24 8.656 7.565 9.043 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.860 5.161 10.734 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.445 5.405 10.028 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.253 7.738 11.359 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.163 6.790 12.352 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.017 5.991 11.646 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.528 6.728 13.160 1.00 0.00 H new ATOM 0 HE ARG A 24 8.887 4.475 12.905 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.351 5.154 12.989 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.757 3.593 13.710 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.417 2.472 13.833 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.103 2.081 14.186 1.00 0.00 H new ATOM 308 N HIS A 25 8.638 5.831 7.205 1.00 0.00 N ATOM 309 CA HIS A 25 8.487 5.039 5.989 1.00 0.00 C ATOM 310 C HIS A 25 8.222 3.575 6.324 1.00 0.00 C ATOM 311 O HIS A 25 7.295 2.964 5.790 1.00 0.00 O ATOM 312 CB HIS A 25 9.740 5.157 5.120 1.00 0.00 C ATOM 313 CG HIS A 25 9.708 4.286 3.902 1.00 0.00 C ATOM 314 ND1 HIS A 25 10.146 2.979 3.900 1.00 0.00 N ATOM 315 CD2 HIS A 25 9.285 4.541 2.642 1.00 0.00 C ATOM 316 CE1 HIS A 25 9.996 2.468 2.691 1.00 0.00 C ATOM 317 NE2 HIS A 25 9.474 3.396 1.909 1.00 0.00 N ATOM 0 H HIS A 25 9.542 6.295 7.297 1.00 0.00 H new ATOM 0 HA HIS A 25 7.632 5.427 5.435 1.00 0.00 H new ATOM 0 HB2 HIS A 25 9.862 6.195 4.811 1.00 0.00 H new ATOM 0 HB3 HIS A 25 10.613 4.898 5.719 1.00 0.00 H new ATOM 0 HD2 HIS A 25 8.875 5.472 2.280 1.00 0.00 H new ATOM 0 HE1 HIS A 25 10.256 1.463 2.393 1.00 0.00 H new ATOM 0 HE2 HIS A 25 9.248 3.280 0.921 1.00 0.00 H new ATOM 325 N SER A 26 9.040 3.017 7.210 1.00 0.00 N ATOM 326 CA SER A 26 8.897 1.623 7.612 1.00 0.00 C ATOM 327 C SER A 26 7.512 1.367 8.200 1.00 0.00 C ATOM 328 O SER A 26 6.790 0.476 7.753 1.00 0.00 O ATOM 329 CB SER A 26 9.974 1.251 8.633 1.00 0.00 C ATOM 330 OG SER A 26 9.800 1.969 9.842 1.00 0.00 O ATOM 0 H SER A 26 9.809 3.509 7.664 1.00 0.00 H new ATOM 0 HA SER A 26 9.017 1.001 6.725 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.935 0.180 8.833 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.960 1.462 8.219 1.00 0.00 H new ATOM 0 HG SER A 26 10.500 1.712 10.479 1.00 0.00 H new ATOM 336 N HIS A 27 7.149 2.156 9.206 1.00 0.00 N ATOM 337 CA HIS A 27 5.851 2.016 9.857 1.00 0.00 C ATOM 338 C HIS A 27 4.769 1.666 8.840 1.00 0.00 C ATOM 339 O HIS A 27 4.016 0.708 9.024 1.00 0.00 O ATOM 340 CB HIS A 27 5.482 3.308 10.587 1.00 0.00 C ATOM 341 CG HIS A 27 5.955 3.349 12.008 1.00 0.00 C ATOM 342 ND1 HIS A 27 5.349 4.113 12.982 1.00 0.00 N ATOM 343 CD2 HIS A 27 6.983 2.712 12.617 1.00 0.00 C ATOM 344 CE1 HIS A 27 5.984 3.947 14.128 1.00 0.00 C ATOM 345 NE2 HIS A 27 6.979 3.101 13.934 1.00 0.00 N ATOM 0 H HIS A 27 7.735 2.898 9.588 1.00 0.00 H new ATOM 0 HA HIS A 27 5.920 1.205 10.582 1.00 0.00 H new ATOM 0 HB2 HIS A 27 5.906 4.155 10.047 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.399 3.429 10.570 1.00 0.00 H new ATOM 0 HD2 HIS A 27 7.677 2.026 12.154 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.732 4.422 15.065 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.638 2.787 14.647 1.00 0.00 H new ATOM 353 N LEU A 28 4.695 2.447 7.768 1.00 0.00 N ATOM 354 CA LEU A 28 3.704 2.220 6.722 1.00 0.00 C ATOM 355 C LEU A 28 3.926 0.871 6.046 1.00 0.00 C ATOM 356 O LEU A 28 3.033 0.023 6.023 1.00 0.00 O ATOM 357 CB LEU A 28 3.765 3.340 5.683 1.00 0.00 C ATOM 358 CG LEU A 28 2.982 3.101 4.391 1.00 0.00 C ATOM 359 CD1 LEU A 28 1.486 3.115 4.663 1.00 0.00 C ATOM 360 CD2 LEU A 28 3.346 4.145 3.346 1.00 0.00 C ATOM 0 H LEU A 28 5.310 3.243 7.600 1.00 0.00 H new ATOM 0 HA LEU A 28 2.717 2.216 7.185 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.396 4.256 6.144 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.810 3.512 5.424 1.00 0.00 H new ATOM 0 HG LEU A 28 3.250 2.119 4.003 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.945 2.943 3.732 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.239 2.329 5.377 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.200 4.083 5.075 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.779 3.959 2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.107 5.138 3.726 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.413 4.086 3.129 1.00 0.00 H new ATOM 372 N ILE A 29 5.122 0.678 5.500 1.00 0.00 N ATOM 373 CA ILE A 29 5.461 -0.570 4.827 1.00 0.00 C ATOM 374 C ILE A 29 5.030 -1.776 5.655 1.00 0.00 C ATOM 375 O ILE A 29 4.194 -2.569 5.224 1.00 0.00 O ATOM 376 CB ILE A 29 6.973 -0.666 4.548 1.00 0.00 C ATOM 377 CG1 ILE A 29 7.423 0.488 3.651 1.00 0.00 C ATOM 378 CG2 ILE A 29 7.309 -2.004 3.908 1.00 0.00 C ATOM 379 CD1 ILE A 29 7.023 0.319 2.202 1.00 0.00 C ATOM 0 H ILE A 29 5.872 1.369 5.510 1.00 0.00 H new ATOM 0 HA ILE A 29 4.924 -0.573 3.879 1.00 0.00 H new ATOM 0 HB ILE A 29 7.508 -0.594 5.495 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.000 1.418 4.030 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.507 0.583 3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.381 -2.057 3.717 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.020 -2.812 4.580 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.767 -2.104 2.967 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.375 1.174 1.625 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.468 -0.594 1.806 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.937 0.255 2.129 1.00 0.00 H new ATOM 391 N GLU A 30 5.606 -1.906 6.846 1.00 0.00 N ATOM 392 CA GLU A 30 5.280 -3.015 7.734 1.00 0.00 C ATOM 393 C GLU A 30 3.776 -3.094 7.977 1.00 0.00 C ATOM 394 O GLU A 30 3.186 -4.174 7.943 1.00 0.00 O ATOM 395 CB GLU A 30 6.016 -2.863 9.067 1.00 0.00 C ATOM 396 CG GLU A 30 7.526 -2.784 8.924 1.00 0.00 C ATOM 397 CD GLU A 30 8.247 -2.928 10.250 1.00 0.00 C ATOM 398 OE1 GLU A 30 7.661 -2.556 11.288 1.00 0.00 O ATOM 399 OE2 GLU A 30 9.397 -3.414 10.250 1.00 0.00 O ATOM 0 H GLU A 30 6.300 -1.258 7.218 1.00 0.00 H new ATOM 0 HA GLU A 30 5.601 -3.939 7.253 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.660 -1.963 9.568 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.764 -3.707 9.709 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.864 -3.566 8.244 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.795 -1.830 8.471 1.00 0.00 H new ATOM 406 N HIS A 31 3.161 -1.941 8.222 1.00 0.00 N ATOM 407 CA HIS A 31 1.725 -1.879 8.471 1.00 0.00 C ATOM 408 C HIS A 31 0.945 -2.492 7.311 1.00 0.00 C ATOM 409 O HIS A 31 0.016 -3.274 7.519 1.00 0.00 O ATOM 410 CB HIS A 31 1.286 -0.430 8.685 1.00 0.00 C ATOM 411 CG HIS A 31 -0.153 -0.184 8.348 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.194 -0.572 9.163 1.00 0.00 N ATOM 413 CD2 HIS A 31 -0.720 0.417 7.276 1.00 0.00 C ATOM 414 CE1 HIS A 31 -2.340 -0.222 8.607 1.00 0.00 C ATOM 415 NE2 HIS A 31 -2.080 0.380 7.461 1.00 0.00 N ATOM 0 H HIS A 31 3.634 -1.038 8.253 1.00 0.00 H new ATOM 0 HA HIS A 31 1.513 -2.453 9.373 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.459 -0.157 9.726 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.910 0.224 8.076 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.095 -1.054 10.056 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.200 0.846 6.432 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.322 -0.398 9.020 1.00 0.00 H new ATOM 423 N LEU A 32 1.329 -2.133 6.091 1.00 0.00 N ATOM 424 CA LEU A 32 0.666 -2.648 4.898 1.00 0.00 C ATOM 425 C LEU A 32 0.698 -4.173 4.873 1.00 0.00 C ATOM 426 O LEU A 32 -0.150 -4.812 4.250 1.00 0.00 O ATOM 427 CB LEU A 32 1.334 -2.092 3.639 1.00 0.00 C ATOM 428 CG LEU A 32 0.989 -0.646 3.280 1.00 0.00 C ATOM 429 CD1 LEU A 32 1.919 -0.130 2.193 1.00 0.00 C ATOM 430 CD2 LEU A 32 -0.463 -0.537 2.838 1.00 0.00 C ATOM 0 H LEU A 32 2.096 -1.488 5.902 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.375 -2.325 4.923 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.414 -2.167 3.762 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.064 -2.729 2.797 1.00 0.00 H new ATOM 0 HG LEU A 32 1.124 -0.029 4.169 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.659 0.900 1.950 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.949 -0.170 2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.816 -0.750 1.302 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.690 0.499 2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.625 -1.167 1.963 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.115 -0.865 3.647 1.00 0.00 H new ATOM 442 N LYS A 33 1.680 -4.751 5.556 1.00 0.00 N ATOM 443 CA LYS A 33 1.821 -6.201 5.615 1.00 0.00 C ATOM 444 C LYS A 33 0.507 -6.859 6.022 1.00 0.00 C ATOM 445 O LYS A 33 0.036 -7.786 5.363 1.00 0.00 O ATOM 446 CB LYS A 33 2.925 -6.586 6.603 1.00 0.00 C ATOM 447 CG LYS A 33 4.255 -5.906 6.325 1.00 0.00 C ATOM 448 CD LYS A 33 5.114 -6.728 5.379 1.00 0.00 C ATOM 449 CE LYS A 33 6.063 -5.847 4.582 1.00 0.00 C ATOM 450 NZ LYS A 33 5.346 -5.051 3.548 1.00 0.00 N ATOM 0 H LYS A 33 2.391 -4.237 6.077 1.00 0.00 H new ATOM 0 HA LYS A 33 2.092 -6.556 4.621 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.601 -6.333 7.613 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.066 -7.666 6.574 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.078 -4.921 5.894 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.789 -5.752 7.263 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.687 -7.460 5.949 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.474 -7.286 4.696 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.588 -5.173 5.259 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.819 -6.469 4.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.018 -4.750 2.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.600 -5.633 3.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.919 -4.212 3.990 1.00 0.00 H new ATOM 464 N ARG A 34 -0.081 -6.374 7.111 1.00 0.00 N ATOM 465 CA ARG A 34 -1.341 -6.915 7.605 1.00 0.00 C ATOM 466 C ARG A 34 -2.333 -7.113 6.462 1.00 0.00 C ATOM 467 O ARG A 34 -2.737 -8.237 6.165 1.00 0.00 O ATOM 468 CB ARG A 34 -1.941 -5.985 8.660 1.00 0.00 C ATOM 469 CG ARG A 34 -1.209 -6.022 9.992 1.00 0.00 C ATOM 470 CD ARG A 34 -1.721 -7.147 10.878 1.00 0.00 C ATOM 471 NE ARG A 34 -1.276 -7.000 12.261 1.00 0.00 N ATOM 472 CZ ARG A 34 -0.030 -7.228 12.661 1.00 0.00 C ATOM 473 NH1 ARG A 34 0.890 -7.612 11.786 1.00 0.00 N ATOM 474 NH2 ARG A 34 0.298 -7.072 13.937 1.00 0.00 N ATOM 0 H ARG A 34 0.296 -5.607 7.668 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.138 -7.885 8.059 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.933 -4.964 8.279 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.984 -6.257 8.821 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.141 -6.152 9.818 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.335 -5.068 10.504 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.810 -7.165 10.848 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.375 -8.103 10.486 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.960 -6.706 12.958 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.641 -7.733 10.804 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.846 -7.787 12.095 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.407 -6.777 14.612 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.255 -7.247 14.243 1.00 0.00 H new ATOM 488 N HIS A 35 -2.721 -6.013 5.826 1.00 0.00 N ATOM 489 CA HIS A 35 -3.666 -6.065 4.715 1.00 0.00 C ATOM 490 C HIS A 35 -3.329 -7.213 3.769 1.00 0.00 C ATOM 491 O HIS A 35 -4.148 -8.105 3.543 1.00 0.00 O ATOM 492 CB HIS A 35 -3.661 -4.741 3.951 1.00 0.00 C ATOM 493 CG HIS A 35 -3.761 -3.537 4.837 1.00 0.00 C ATOM 494 ND1 HIS A 35 -4.443 -3.540 6.036 1.00 0.00 N ATOM 495 CD2 HIS A 35 -3.259 -2.288 4.694 1.00 0.00 C ATOM 496 CE1 HIS A 35 -4.357 -2.344 6.591 1.00 0.00 C ATOM 497 NE2 HIS A 35 -3.643 -1.566 5.797 1.00 0.00 N ATOM 0 H HIS A 35 -2.396 -5.075 6.060 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.662 -6.235 5.125 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.746 -4.674 3.363 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.493 -4.734 3.247 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.667 -1.927 3.866 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.796 -2.052 7.534 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.414 -0.588 5.975 1.00 0.00 H new