USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 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 26 SER OG : rot -16:sc= 1.15 USER MOD Set 1.2: A 30 ASN :FLIP amide:sc= -1.3 F(o=-2.7!,f=-0.15) USER MOD Set 2.1: A 25 ASN : amide:sc= -0.0713 X(o=-0.02,f=-0.49) USER MOD Set 2.2: A 29 THR OG1 : rot 130:sc= 0.0513 USER MOD Set 3.1: A 15 CYS SG : rot 56:sc= 0.522! USER MOD Set 3.2: A 18 CYS SG : rot -31:sc= 0.311 USER MOD Set 3.3: A 31 HIS : no HD1:sc= -2.54! K(o=-7.9!,f=-12) USER MOD Set 3.4: A 35 HIS : no HE2:sc= -6.16! C(o=-7.9!,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -135:sc= -0.196 (180deg=-1.35!) 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 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc=-0.00159 K(o=-0.0016,f=-1.2) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.159 F(o=-1.3,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.137 -3.975 -2.175 1.00 0.00 N ATOM 136 CA TYR A 13 -1.976 -3.155 -1.850 1.00 0.00 C ATOM 137 C TYR A 13 -0.746 -4.025 -1.604 1.00 0.00 C ATOM 138 O TYR A 13 -0.460 -4.411 -0.471 1.00 0.00 O ATOM 139 CB TYR A 13 -2.261 -2.296 -0.617 1.00 0.00 C ATOM 140 CG TYR A 13 -3.212 -1.152 -0.883 1.00 0.00 C ATOM 141 CD1 TYR A 13 -4.072 -1.177 -1.975 1.00 0.00 C ATOM 142 CD2 TYR A 13 -3.251 -0.045 -0.045 1.00 0.00 C ATOM 143 CE1 TYR A 13 -4.943 -0.134 -2.223 1.00 0.00 C ATOM 144 CE2 TYR A 13 -4.120 1.002 -0.284 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.963 0.953 -1.374 1.00 0.00 C ATOM 146 OH TYR A 13 -5.829 1.995 -1.617 1.00 0.00 O ATOM 0 HA TYR A 13 -1.774 -2.503 -2.700 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.677 -2.928 0.168 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.321 -1.895 -0.239 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.059 -2.027 -2.641 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.590 -0.002 0.808 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.604 -0.169 -3.076 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.139 1.854 0.379 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.718 2.681 -0.926 1.00 0.00 H new ATOM 156 N LYS A 14 -0.022 -4.329 -2.676 1.00 0.00 N ATOM 157 CA LYS A 14 1.179 -5.151 -2.580 1.00 0.00 C ATOM 158 C LYS A 14 2.402 -4.387 -3.076 1.00 0.00 C ATOM 159 O LYS A 14 2.298 -3.531 -3.954 1.00 0.00 O ATOM 160 CB LYS A 14 1.006 -6.439 -3.389 1.00 0.00 C ATOM 161 CG LYS A 14 1.948 -7.553 -2.967 1.00 0.00 C ATOM 162 CD LYS A 14 1.844 -8.753 -3.894 1.00 0.00 C ATOM 163 CE LYS A 14 2.806 -8.637 -5.066 1.00 0.00 C ATOM 164 NZ LYS A 14 2.248 -7.797 -6.161 1.00 0.00 N ATOM 0 H LYS A 14 -0.246 -4.019 -3.621 1.00 0.00 H new ATOM 0 HA LYS A 14 1.332 -5.406 -1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.022 -6.786 -3.288 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.166 -6.219 -4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.973 -7.182 -2.964 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.717 -7.859 -1.947 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.057 -9.665 -3.336 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.823 -8.839 -4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.747 -8.207 -4.722 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.032 -9.632 -5.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.412 -8.265 -7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.226 -7.670 -6.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.716 -6.868 -6.159 1.00 0.00 H new ATOM 178 N CYS A 15 3.562 -4.703 -2.508 1.00 0.00 N ATOM 179 CA CYS A 15 4.806 -4.048 -2.892 1.00 0.00 C ATOM 180 C CYS A 15 5.403 -4.702 -4.135 1.00 0.00 C ATOM 181 O CYS A 15 5.050 -5.826 -4.488 1.00 0.00 O ATOM 182 CB CYS A 15 5.812 -4.101 -1.741 1.00 0.00 C ATOM 183 SG CYS A 15 7.477 -3.509 -2.181 1.00 0.00 S ATOM 0 H CYS A 15 3.665 -5.409 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 15 4.583 -3.006 -3.122 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.432 -3.502 -0.913 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.886 -5.128 -1.384 1.00 0.00 H new ATOM 0 HG CYS A 15 7.398 -2.299 -2.649 1.00 0.00 H new ATOM 188 N ASN A 16 6.311 -3.988 -4.794 1.00 0.00 N ATOM 189 CA ASN A 16 6.958 -4.498 -5.997 1.00 0.00 C ATOM 190 C ASN A 16 8.407 -4.884 -5.714 1.00 0.00 C ATOM 191 O ASN A 16 8.925 -5.845 -6.281 1.00 0.00 O ATOM 192 CB ASN A 16 6.906 -3.451 -7.112 1.00 0.00 C ATOM 193 CG ASN A 16 7.084 -4.063 -8.488 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.242 -4.831 -8.952 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.185 -3.724 -9.148 1.00 0.00 N ATOM 0 H ASN A 16 6.615 -3.055 -4.515 1.00 0.00 H new ATOM 0 HA ASN A 16 6.419 -5.389 -6.319 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.951 -2.928 -7.071 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.685 -2.707 -6.945 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.359 -4.104 -10.078 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.857 -3.083 -8.725 1.00 0.00 H new ATOM 202 N GLU A 17 9.053 -4.129 -4.832 1.00 0.00 N ATOM 203 CA GLU A 17 10.442 -4.392 -4.474 1.00 0.00 C ATOM 204 C GLU A 17 10.608 -5.816 -3.949 1.00 0.00 C ATOM 205 O GLU A 17 11.561 -6.512 -4.300 1.00 0.00 O ATOM 206 CB GLU A 17 10.920 -3.390 -3.421 1.00 0.00 C ATOM 207 CG GLU A 17 12.427 -3.202 -3.399 1.00 0.00 C ATOM 208 CD GLU A 17 12.952 -2.553 -4.665 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.905 -1.308 -4.757 1.00 0.00 O ATOM 210 OE2 GLU A 17 13.409 -3.289 -5.564 1.00 0.00 O ATOM 0 H GLU A 17 8.637 -3.331 -4.352 1.00 0.00 H new ATOM 0 HA GLU A 17 11.049 -4.281 -5.372 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.445 -2.427 -3.606 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.590 -3.724 -2.437 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.700 -2.589 -2.540 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.908 -4.171 -3.265 1.00 0.00 H new ATOM 217 N CYS A 18 9.673 -6.242 -3.106 1.00 0.00 N ATOM 218 CA CYS A 18 9.715 -7.581 -2.531 1.00 0.00 C ATOM 219 C CYS A 18 8.410 -8.327 -2.796 1.00 0.00 C ATOM 220 O CYS A 18 8.418 -9.473 -3.243 1.00 0.00 O ATOM 221 CB CYS A 18 9.974 -7.504 -1.025 1.00 0.00 C ATOM 222 SG CYS A 18 8.803 -6.440 -0.122 1.00 0.00 S ATOM 0 H CYS A 18 8.877 -5.679 -2.806 1.00 0.00 H new ATOM 0 HA CYS A 18 10.530 -8.128 -3.006 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.930 -8.510 -0.608 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.986 -7.134 -0.860 1.00 0.00 H new ATOM 0 HG CYS A 18 8.408 -5.474 -0.897 1.00 0.00 H new ATOM 227 N GLY A 19 7.290 -7.667 -2.517 1.00 0.00 N ATOM 228 CA GLY A 19 5.993 -8.283 -2.731 1.00 0.00 C ATOM 229 C GLY A 19 5.133 -8.273 -1.483 1.00 0.00 C ATOM 230 O GLY A 19 4.088 -8.921 -1.435 1.00 0.00 O ATOM 0 H GLY A 19 7.257 -6.717 -2.147 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.472 -7.757 -3.531 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.133 -9.312 -3.064 1.00 0.00 H new ATOM 234 N LYS A 20 5.574 -7.537 -0.469 1.00 0.00 N ATOM 235 CA LYS A 20 4.839 -7.445 0.787 1.00 0.00 C ATOM 236 C LYS A 20 3.386 -7.053 0.539 1.00 0.00 C ATOM 237 O LYS A 20 3.043 -6.546 -0.529 1.00 0.00 O ATOM 238 CB LYS A 20 5.501 -6.427 1.717 1.00 0.00 C ATOM 239 CG LYS A 20 5.250 -6.694 3.191 1.00 0.00 C ATOM 240 CD LYS A 20 6.403 -6.205 4.051 1.00 0.00 C ATOM 241 CE LYS A 20 7.535 -7.220 4.095 1.00 0.00 C ATOM 242 NZ LYS A 20 8.364 -7.074 5.323 1.00 0.00 N ATOM 0 H LYS A 20 6.438 -6.995 -0.492 1.00 0.00 H new ATOM 0 HA LYS A 20 4.857 -8.426 1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.576 -6.426 1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.135 -5.430 1.470 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.329 -6.199 3.500 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.105 -7.763 3.349 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.776 -5.259 3.658 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.047 -6.011 5.063 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.121 -8.228 4.054 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.166 -7.099 3.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.124 -7.784 5.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.780 -6.121 5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.768 -7.215 6.163 1.00 0.00 H new ATOM 256 N VAL A 21 2.535 -7.290 1.533 1.00 0.00 N ATOM 257 CA VAL A 21 1.120 -6.959 1.423 1.00 0.00 C ATOM 258 C VAL A 21 0.656 -6.126 2.613 1.00 0.00 C ATOM 259 O VAL A 21 1.146 -6.293 3.730 1.00 0.00 O ATOM 260 CB VAL A 21 0.252 -8.228 1.330 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.220 -7.862 1.211 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.692 -9.090 0.157 1.00 0.00 C ATOM 0 H VAL A 21 2.802 -7.710 2.423 1.00 0.00 H new ATOM 0 HA VAL A 21 1.001 -6.378 0.508 1.00 0.00 H new ATOM 0 HB VAL A 21 0.385 -8.805 2.245 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.817 -8.772 1.146 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.525 -7.289 2.087 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.374 -7.262 0.314 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.068 -9.982 0.107 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.591 -8.524 -0.769 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.733 -9.383 0.291 1.00 0.00 H new ATOM 272 N PHE A 22 -0.291 -5.227 2.365 1.00 0.00 N ATOM 273 CA PHE A 22 -0.821 -4.366 3.416 1.00 0.00 C ATOM 274 C PHE A 22 -2.280 -4.011 3.144 1.00 0.00 C ATOM 275 O PHE A 22 -2.782 -4.203 2.036 1.00 0.00 O ATOM 276 CB PHE A 22 0.014 -3.089 3.529 1.00 0.00 C ATOM 277 CG PHE A 22 1.494 -3.330 3.432 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.100 -3.515 2.200 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.278 -3.373 4.573 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.461 -3.736 2.107 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.640 -3.594 4.487 1.00 0.00 C ATOM 282 CZ PHE A 22 4.232 -3.777 3.252 1.00 0.00 C ATOM 0 H PHE A 22 -0.707 -5.076 1.446 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.767 -4.911 4.359 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.286 -2.397 2.742 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.206 -2.604 4.480 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.502 -3.486 1.301 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.820 -3.232 5.541 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.921 -3.876 1.140 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.241 -3.624 5.384 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.295 -3.952 3.182 1.00 0.00 H new ATOM 292 N THR A 23 -2.957 -3.491 4.164 1.00 0.00 N ATOM 293 CA THR A 23 -4.358 -3.111 4.037 1.00 0.00 C ATOM 294 C THR A 23 -4.495 -1.688 3.506 1.00 0.00 C ATOM 295 O THR A 23 -5.146 -1.456 2.488 1.00 0.00 O ATOM 296 CB THR A 23 -5.093 -3.216 5.386 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.917 -4.525 5.939 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.577 -2.927 5.217 1.00 0.00 C ATOM 0 H THR A 23 -2.557 -3.324 5.087 1.00 0.00 H new ATOM 0 HA THR A 23 -4.811 -3.806 3.330 1.00 0.00 H new ATOM 0 HB THR A 23 -4.669 -2.475 6.064 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.386 -4.583 6.798 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.076 -3.007 6.183 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.709 -1.919 4.823 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.011 -3.647 4.524 1.00 0.00 H new ATOM 306 N GLN A 24 -3.876 -0.740 4.202 1.00 0.00 N ATOM 307 CA GLN A 24 -3.930 0.661 3.800 1.00 0.00 C ATOM 308 C GLN A 24 -2.740 1.019 2.916 1.00 0.00 C ATOM 309 O GLN A 24 -1.743 0.300 2.879 1.00 0.00 O ATOM 310 CB GLN A 24 -3.956 1.567 5.032 1.00 0.00 C ATOM 311 CG GLN A 24 -5.224 1.432 5.859 1.00 0.00 C ATOM 312 CD GLN A 24 -5.377 2.544 6.878 1.00 0.00 C ATOM 313 OE1 GLN A 24 -4.532 3.435 6.973 1.00 0.00 O ATOM 314 NE2 GLN A 24 -6.458 2.498 7.647 1.00 0.00 N ATOM 0 H GLN A 24 -3.332 -0.916 5.046 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.845 0.813 3.227 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.096 1.336 5.661 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.849 2.604 4.713 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.088 1.432 5.195 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.217 0.471 6.374 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.132 1.741 7.534 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.614 3.219 8.351 1.00 0.00 H new ATOM 323 N ASN A 25 -2.853 2.136 2.204 1.00 0.00 N ATOM 324 CA ASN A 25 -1.786 2.590 1.319 1.00 0.00 C ATOM 325 C ASN A 25 -0.551 2.994 2.118 1.00 0.00 C ATOM 326 O ASN A 25 0.522 2.413 1.958 1.00 0.00 O ATOM 327 CB ASN A 25 -2.266 3.768 0.470 1.00 0.00 C ATOM 328 CG ASN A 25 -1.585 3.821 -0.884 1.00 0.00 C ATOM 329 OD1 ASN A 25 -1.406 2.796 -1.542 1.00 0.00 O ATOM 330 ND2 ASN A 25 -1.200 5.020 -1.306 1.00 0.00 N ATOM 0 H ASN A 25 -3.672 2.743 2.223 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.517 1.763 0.662 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.344 3.695 0.329 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.077 4.699 1.005 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.735 5.118 -2.209 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.369 5.843 -0.727 1.00 0.00 H new ATOM 337 N SER A 26 -0.712 3.994 2.979 1.00 0.00 N ATOM 338 CA SER A 26 0.391 4.479 3.802 1.00 0.00 C ATOM 339 C SER A 26 1.315 3.333 4.201 1.00 0.00 C ATOM 340 O SER A 26 2.533 3.417 4.039 1.00 0.00 O ATOM 341 CB SER A 26 -0.147 5.176 5.053 1.00 0.00 C ATOM 342 OG SER A 26 0.834 6.023 5.626 1.00 0.00 O ATOM 0 H SER A 26 -1.595 4.484 3.125 1.00 0.00 H new ATOM 0 HA SER A 26 0.964 5.196 3.214 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.031 5.760 4.796 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.459 4.429 5.783 1.00 0.00 H new ATOM 0 HG SER A 26 1.716 5.793 5.266 1.00 0.00 H new ATOM 348 N HIS A 27 0.728 2.262 4.725 1.00 0.00 N ATOM 349 CA HIS A 27 1.498 1.098 5.148 1.00 0.00 C ATOM 350 C HIS A 27 2.424 0.624 4.032 1.00 0.00 C ATOM 351 O HIS A 27 3.599 0.340 4.265 1.00 0.00 O ATOM 352 CB HIS A 27 0.560 -0.036 5.565 1.00 0.00 C ATOM 353 CG HIS A 27 -0.345 0.323 6.703 1.00 0.00 C ATOM 354 ND1 HIS A 27 -0.779 1.527 7.143 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.912 -0.616 7.539 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.592 1.296 8.225 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.657 -0.005 8.443 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.278 2.176 4.867 1.00 0.00 H new ATOM 0 HA HIS A 27 2.108 1.388 6.003 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.046 -0.329 4.708 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.156 -0.905 5.845 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.769 -1.684 7.466 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.097 2.055 8.804 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.191 -0.460 9.183 1.00 0.00 H new ATOM 365 N LEU A 28 1.886 0.540 2.820 1.00 0.00 N ATOM 366 CA LEU A 28 2.664 0.100 1.667 1.00 0.00 C ATOM 367 C LEU A 28 3.555 1.224 1.150 1.00 0.00 C ATOM 368 O LEU A 28 4.779 1.093 1.110 1.00 0.00 O ATOM 369 CB LEU A 28 1.733 -0.382 0.553 1.00 0.00 C ATOM 370 CG LEU A 28 2.366 -0.541 -0.829 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.411 -1.647 -0.814 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.299 -0.828 -1.876 1.00 0.00 C ATOM 0 H LEU A 28 0.915 0.771 2.610 1.00 0.00 H new ATOM 0 HA LEU A 28 3.301 -0.726 1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.311 -1.342 0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.903 0.320 0.472 1.00 0.00 H new ATOM 0 HG LEU A 28 2.860 0.395 -1.090 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.851 -1.746 -1.806 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.191 -1.400 -0.094 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.940 -2.588 -0.531 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.769 -0.938 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.776 -1.749 -1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.588 -0.003 -1.906 1.00 0.00 H new ATOM 384 N THR A 29 2.934 2.331 0.755 1.00 0.00 N ATOM 385 CA THR A 29 3.670 3.479 0.242 1.00 0.00 C ATOM 386 C THR A 29 4.838 3.837 1.154 1.00 0.00 C ATOM 387 O THR A 29 5.855 4.358 0.700 1.00 0.00 O ATOM 388 CB THR A 29 2.756 4.710 0.090 1.00 0.00 C ATOM 389 OG1 THR A 29 1.430 4.296 -0.258 1.00 0.00 O ATOM 390 CG2 THR A 29 3.294 5.655 -0.975 1.00 0.00 C ATOM 0 H THR A 29 1.922 2.456 0.781 1.00 0.00 H new ATOM 0 HA THR A 29 4.053 3.196 -0.739 1.00 0.00 H new ATOM 0 HB THR A 29 2.733 5.238 1.043 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.785 4.728 0.340 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.632 6.517 -1.065 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.292 5.991 -0.693 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.344 5.135 -1.932 1.00 0.00 H new ATOM 398 N ASN A 30 4.684 3.551 2.443 1.00 0.00 N ATOM 399 CA ASN A 30 5.727 3.843 3.420 1.00 0.00 C ATOM 400 C ASN A 30 6.727 2.694 3.507 1.00 0.00 C ATOM 401 O ASN A 30 7.933 2.913 3.622 1.00 0.00 O ATOM 402 CB ASN A 30 5.109 4.102 4.795 1.00 0.00 C ATOM 403 CG ASN A 30 4.273 5.367 4.824 1.00 0.00 C ATOM 404 OD1 ASN A 30 3.291 5.407 5.717 1.00 0.00 O flip ATOM 405 ND2 ASN A 30 4.507 6.297 4.052 1.00 0.00 N flip ATOM 0 H ASN A 30 3.848 3.118 2.835 1.00 0.00 H new ATOM 0 HA ASN A 30 6.256 4.738 3.093 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.487 3.252 5.077 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.902 4.177 5.539 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.272 6.223 3.382 1.00 0.00 H new ATOM 0 HD22 ASN A 30 3.936 7.141 4.083 1.00 0.00 H new ATOM 412 N HIS A 31 6.217 1.467 3.453 1.00 0.00 N ATOM 413 CA HIS A 31 7.065 0.283 3.525 1.00 0.00 C ATOM 414 C HIS A 31 8.201 0.365 2.510 1.00 0.00 C ATOM 415 O HIS A 31 9.316 -0.084 2.775 1.00 0.00 O ATOM 416 CB HIS A 31 6.236 -0.979 3.279 1.00 0.00 C ATOM 417 CG HIS A 31 7.028 -2.113 2.705 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.811 -2.949 3.473 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.154 -2.549 1.430 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.386 -3.848 2.695 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.003 -3.628 1.450 1.00 0.00 N ATOM 0 H HIS A 31 5.221 1.267 3.360 1.00 0.00 H new ATOM 0 HA HIS A 31 7.497 0.236 4.524 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.788 -1.299 4.220 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.417 -0.739 2.601 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.676 -2.127 0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.056 -4.630 3.021 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.291 -4.171 0.636 1.00 0.00 H new ATOM 429 N TRP A 32 7.910 0.941 1.349 1.00 0.00 N ATOM 430 CA TRP A 32 8.907 1.081 0.294 1.00 0.00 C ATOM 431 C TRP A 32 10.135 1.830 0.802 1.00 0.00 C ATOM 432 O TRP A 32 11.261 1.542 0.397 1.00 0.00 O ATOM 433 CB TRP A 32 8.309 1.813 -0.908 1.00 0.00 C ATOM 434 CG TRP A 32 7.680 0.893 -1.910 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.550 0.145 -1.740 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.146 0.623 -3.237 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.286 -0.574 -2.881 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.250 -0.297 -3.814 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.232 1.071 -3.994 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.409 -0.777 -5.111 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.389 0.594 -5.281 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.481 -0.322 -5.830 1.00 0.00 C ATOM 0 H TRP A 32 6.992 1.319 1.114 1.00 0.00 H new ATOM 0 HA TRP A 32 9.215 0.082 -0.015 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.560 2.523 -0.557 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.092 2.392 -1.398 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.952 0.122 -0.841 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.500 -1.211 -3.012 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.936 1.778 -3.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.711 -1.484 -5.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.226 0.933 -5.874 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.630 -0.675 -6.840 1.00 0.00 H new ATOM 453 N ARG A 33 9.909 2.793 1.690 1.00 0.00 N ATOM 454 CA ARG A 33 10.998 3.584 2.252 1.00 0.00 C ATOM 455 C ARG A 33 12.050 2.683 2.892 1.00 0.00 C ATOM 456 O ARG A 33 13.245 2.974 2.838 1.00 0.00 O ATOM 457 CB ARG A 33 10.457 4.571 3.288 1.00 0.00 C ATOM 458 CG ARG A 33 9.639 5.701 2.685 1.00 0.00 C ATOM 459 CD ARG A 33 8.888 6.478 3.754 1.00 0.00 C ATOM 460 NE ARG A 33 9.795 7.154 4.678 1.00 0.00 N ATOM 461 CZ ARG A 33 10.345 8.338 4.434 1.00 0.00 C ATOM 462 NH1 ARG A 33 10.081 8.974 3.301 1.00 0.00 N ATOM 463 NH2 ARG A 33 11.160 8.889 5.324 1.00 0.00 N ATOM 0 H ARG A 33 8.983 3.044 2.036 1.00 0.00 H new ATOM 0 HA ARG A 33 11.467 4.140 1.440 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.840 4.030 4.005 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.293 4.996 3.844 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.297 6.376 2.138 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.930 5.294 1.964 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.240 7.214 3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.244 5.798 4.311 1.00 0.00 H new ATOM 0 HE ARG A 33 10.018 6.691 5.559 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.454 8.554 2.615 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.505 9.883 3.116 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.365 8.403 6.197 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.582 9.798 5.135 1.00 0.00 H new ATOM 477 N ILE A 34 11.597 1.591 3.497 1.00 0.00 N ATOM 478 CA ILE A 34 12.500 0.648 4.147 1.00 0.00 C ATOM 479 C ILE A 34 13.505 0.075 3.153 1.00 0.00 C ATOM 480 O ILE A 34 14.610 -0.318 3.528 1.00 0.00 O ATOM 481 CB ILE A 34 11.726 -0.511 4.803 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.387 -1.580 3.763 1.00 0.00 C ATOM 483 CG2 ILE A 34 10.461 0.008 5.470 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.450 -2.647 3.625 1.00 0.00 C ATOM 0 H ILE A 34 10.611 1.337 3.551 1.00 0.00 H new ATOM 0 HA ILE A 34 13.033 1.202 4.920 1.00 0.00 H new ATOM 0 HB ILE A 34 12.357 -0.963 5.568 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.443 -2.052 4.034 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.238 -1.100 2.796 1.00 0.00 H new ATOM 0 HG21 ILE A 34 9.925 -0.823 5.929 1.00 0.00 H new ATOM 0 HG22 ILE A 34 10.726 0.736 6.236 1.00 0.00 H new ATOM 0 HG23 ILE A 34 9.824 0.482 4.723 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.143 -3.371 2.871 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.391 -2.186 3.324 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.584 -3.153 4.581 1.00 0.00 H new ATOM 496 N HIS A 35 13.114 0.033 1.883 1.00 0.00 N ATOM 497 CA HIS A 35 13.982 -0.490 0.834 1.00 0.00 C ATOM 498 C HIS A 35 15.058 0.526 0.462 1.00 0.00 C ATOM 499 O HIS A 35 16.173 0.158 0.091 1.00 0.00 O ATOM 500 CB HIS A 35 13.160 -0.855 -0.403 1.00 0.00 C ATOM 501 CG HIS A 35 12.233 -2.011 -0.186 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.606 -3.160 0.480 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.942 -2.191 -0.549 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.584 -3.997 0.514 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.562 -3.433 -0.103 1.00 0.00 N ATOM 0 H HIS A 35 12.203 0.354 1.556 1.00 0.00 H new ATOM 0 HA HIS A 35 14.470 -1.387 1.215 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.578 0.014 -0.712 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.838 -1.092 -1.223 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.526 -3.336 0.883 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.325 -1.488 -1.089 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.585 -4.976 0.969 1.00 0.00 H new