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= -0.767 K(o=-0.77,f=-4!) USER MOD Set 2.1: A 15 CYS SG : rot 48:sc= -0.969 USER MOD Set 2.2: A 18 CYS SG : rot -59:sc= -0.0998 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -1.54 K(o=-5.4,f=-8.2) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -2.81! K(o=-5.4!,f=-9.8) 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= 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= -0.79 F(o=-2.2!,f=-0.79) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -3.241 -3.627 -2.449 1.00 0.00 N ATOM 136 CA TYR A 13 -1.941 -3.001 -2.239 1.00 0.00 C ATOM 137 C TYR A 13 -0.876 -4.048 -1.929 1.00 0.00 C ATOM 138 O TYR A 13 -0.977 -4.783 -0.946 1.00 0.00 O ATOM 139 CB TYR A 13 -2.020 -1.984 -1.099 1.00 0.00 C ATOM 140 CG TYR A 13 -3.141 -0.982 -1.258 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.940 0.212 -1.940 1.00 0.00 C ATOM 142 CD2 TYR A 13 -4.400 -1.229 -0.727 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.961 1.131 -2.087 1.00 0.00 C ATOM 144 CE2 TYR A 13 -5.428 -0.317 -0.870 1.00 0.00 C ATOM 145 CZ TYR A 13 -5.203 0.862 -1.550 1.00 0.00 C ATOM 146 OH TYR A 13 -6.223 1.774 -1.696 1.00 0.00 O ATOM 0 HA TYR A 13 -1.661 -2.486 -3.158 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.151 -2.516 -0.157 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.072 -1.449 -1.034 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.969 0.425 -2.362 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.579 -2.150 -0.193 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.788 2.055 -2.619 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.402 -0.526 -0.452 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.032 1.432 -1.261 1.00 0.00 H new ATOM 156 N LYS A 14 0.147 -4.110 -2.775 1.00 0.00 N ATOM 157 CA LYS A 14 1.234 -5.065 -2.593 1.00 0.00 C ATOM 158 C LYS A 14 2.564 -4.466 -3.037 1.00 0.00 C ATOM 159 O LYS A 14 2.684 -3.950 -4.149 1.00 0.00 O ATOM 160 CB LYS A 14 0.952 -6.347 -3.380 1.00 0.00 C ATOM 161 CG LYS A 14 2.112 -7.327 -3.381 1.00 0.00 C ATOM 162 CD LYS A 14 2.086 -8.219 -4.611 1.00 0.00 C ATOM 163 CE LYS A 14 3.488 -8.643 -5.022 1.00 0.00 C ATOM 164 NZ LYS A 14 3.467 -9.599 -6.163 1.00 0.00 N ATOM 0 H LYS A 14 0.246 -3.510 -3.594 1.00 0.00 H new ATOM 0 HA LYS A 14 1.299 -5.305 -1.532 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.074 -6.836 -2.958 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.708 -6.085 -4.409 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.053 -6.778 -3.348 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.070 -7.943 -2.483 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.482 -9.103 -4.408 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.608 -7.690 -5.436 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.068 -7.762 -5.297 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.992 -9.103 -4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.441 -9.863 -6.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.936 -10.451 -5.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.009 -9.151 -6.983 1.00 0.00 H new ATOM 178 N CYS A 15 3.562 -4.538 -2.162 1.00 0.00 N ATOM 179 CA CYS A 15 4.885 -4.004 -2.464 1.00 0.00 C ATOM 180 C CYS A 15 5.479 -4.686 -3.693 1.00 0.00 C ATOM 181 O CYS A 15 5.664 -5.902 -3.711 1.00 0.00 O ATOM 182 CB CYS A 15 5.817 -4.185 -1.265 1.00 0.00 C ATOM 183 SG CYS A 15 7.483 -3.487 -1.506 1.00 0.00 S ATOM 0 H CYS A 15 3.479 -4.961 -1.238 1.00 0.00 H new ATOM 0 HA CYS A 15 4.781 -2.940 -2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.362 -3.718 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.909 -5.249 -1.047 1.00 0.00 H new ATOM 0 HG CYS A 15 7.384 -2.281 -1.980 1.00 0.00 H new ATOM 188 N ASN A 16 5.777 -3.894 -4.717 1.00 0.00 N ATOM 189 CA ASN A 16 6.351 -4.421 -5.950 1.00 0.00 C ATOM 190 C ASN A 16 7.873 -4.311 -5.933 1.00 0.00 C ATOM 191 O ASN A 16 8.498 -4.056 -6.961 1.00 0.00 O ATOM 192 CB ASN A 16 5.788 -3.672 -7.160 1.00 0.00 C ATOM 193 CG ASN A 16 4.386 -4.125 -7.519 1.00 0.00 C ATOM 194 OD1 ASN A 16 3.400 -3.550 -7.060 1.00 0.00 O ATOM 195 ND2 ASN A 16 4.293 -5.161 -8.345 1.00 0.00 N ATOM 0 H ASN A 16 5.631 -2.885 -4.718 1.00 0.00 H new ATOM 0 HA ASN A 16 6.082 -5.475 -6.025 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.779 -2.603 -6.950 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.446 -3.823 -8.016 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.376 -5.511 -8.623 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.138 -5.607 -8.701 1.00 0.00 H new ATOM 202 N GLU A 17 8.461 -4.506 -4.757 1.00 0.00 N ATOM 203 CA GLU A 17 9.910 -4.428 -4.606 1.00 0.00 C ATOM 204 C GLU A 17 10.457 -5.693 -3.949 1.00 0.00 C ATOM 205 O GLU A 17 11.583 -6.109 -4.220 1.00 0.00 O ATOM 206 CB GLU A 17 10.293 -3.202 -3.775 1.00 0.00 C ATOM 207 CG GLU A 17 10.526 -1.952 -4.606 1.00 0.00 C ATOM 208 CD GLU A 17 11.829 -2.002 -5.382 1.00 0.00 C ATOM 209 OE1 GLU A 17 11.829 -2.545 -6.506 1.00 0.00 O ATOM 210 OE2 GLU A 17 12.847 -1.498 -4.864 1.00 0.00 O ATOM 0 H GLU A 17 7.958 -4.719 -3.896 1.00 0.00 H new ATOM 0 HA GLU A 17 10.349 -4.336 -5.599 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.504 -3.004 -3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.197 -3.425 -3.209 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.697 -1.823 -5.302 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.530 -1.080 -3.951 1.00 0.00 H new ATOM 217 N CYS A 18 9.651 -6.299 -3.084 1.00 0.00 N ATOM 218 CA CYS A 18 10.052 -7.515 -2.387 1.00 0.00 C ATOM 219 C CYS A 18 8.965 -8.581 -2.482 1.00 0.00 C ATOM 220 O CYS A 18 9.245 -9.747 -2.755 1.00 0.00 O ATOM 221 CB CYS A 18 10.356 -7.210 -0.919 1.00 0.00 C ATOM 222 SG CYS A 18 8.912 -6.644 0.037 1.00 0.00 S ATOM 0 H CYS A 18 8.715 -5.968 -2.849 1.00 0.00 H new ATOM 0 HA CYS A 18 10.953 -7.897 -2.866 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.761 -8.106 -0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.132 -6.446 -0.871 1.00 0.00 H new ATOM 0 HG CYS A 18 8.433 -5.562 -0.500 1.00 0.00 H new ATOM 227 N GLY A 19 7.720 -8.171 -2.255 1.00 0.00 N ATOM 228 CA GLY A 19 6.609 -9.102 -2.319 1.00 0.00 C ATOM 229 C GLY A 19 5.793 -9.121 -1.041 1.00 0.00 C ATOM 230 O GLY A 19 5.376 -10.182 -0.577 1.00 0.00 O ATOM 0 H GLY A 19 7.462 -7.211 -2.028 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.963 -8.835 -3.155 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.990 -10.104 -2.518 1.00 0.00 H new ATOM 234 N LYS A 20 5.566 -7.943 -0.469 1.00 0.00 N ATOM 235 CA LYS A 20 4.796 -7.827 0.764 1.00 0.00 C ATOM 236 C LYS A 20 3.349 -7.447 0.467 1.00 0.00 C ATOM 237 O LYS A 20 2.996 -7.148 -0.674 1.00 0.00 O ATOM 238 CB LYS A 20 5.429 -6.785 1.688 1.00 0.00 C ATOM 239 CG LYS A 20 5.128 -7.015 3.159 1.00 0.00 C ATOM 240 CD LYS A 20 6.198 -6.405 4.049 1.00 0.00 C ATOM 241 CE LYS A 20 5.756 -6.364 5.504 1.00 0.00 C ATOM 242 NZ LYS A 20 6.915 -6.432 6.437 1.00 0.00 N ATOM 0 H LYS A 20 5.904 -7.055 -0.840 1.00 0.00 H new ATOM 0 HA LYS A 20 4.804 -8.797 1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.509 -6.790 1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.073 -5.795 1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.158 -6.582 3.405 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.058 -8.085 3.354 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.118 -6.984 3.963 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.424 -5.395 3.708 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.195 -5.448 5.688 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.081 -7.196 5.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.573 -6.401 7.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.436 -7.318 6.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.547 -5.624 6.265 1.00 0.00 H new ATOM 256 N VAL A 21 2.514 -7.461 1.501 1.00 0.00 N ATOM 257 CA VAL A 21 1.106 -7.115 1.352 1.00 0.00 C ATOM 258 C VAL A 21 0.611 -6.299 2.541 1.00 0.00 C ATOM 259 O VAL A 21 0.883 -6.634 3.694 1.00 0.00 O ATOM 260 CB VAL A 21 0.231 -8.374 1.208 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.241 -7.997 1.135 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.646 -9.174 -0.018 1.00 0.00 C ATOM 0 H VAL A 21 2.789 -7.708 2.452 1.00 0.00 H new ATOM 0 HA VAL A 21 1.022 -6.517 0.445 1.00 0.00 H new ATOM 0 HB VAL A 21 0.378 -8.999 2.089 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.843 -8.900 1.033 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.527 -7.470 2.045 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.409 -7.350 0.274 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.017 -10.060 -0.104 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.530 -8.559 -0.910 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.688 -9.477 0.081 1.00 0.00 H new ATOM 272 N PHE A 22 -0.119 -5.226 2.253 1.00 0.00 N ATOM 273 CA PHE A 22 -0.652 -4.361 3.299 1.00 0.00 C ATOM 274 C PHE A 22 -2.153 -4.151 3.118 1.00 0.00 C ATOM 275 O PHE A 22 -2.703 -4.407 2.046 1.00 0.00 O ATOM 276 CB PHE A 22 0.068 -3.011 3.290 1.00 0.00 C ATOM 277 CG PHE A 22 1.564 -3.129 3.344 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.305 -3.270 2.181 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.231 -3.101 4.559 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.682 -3.379 2.228 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.608 -3.209 4.612 1.00 0.00 C ATOM 282 CZ PHE A 22 4.334 -3.349 3.445 1.00 0.00 C ATOM 0 H PHE A 22 -0.355 -4.935 1.304 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.484 -4.848 4.260 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.213 -2.464 2.390 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.273 -2.421 4.141 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.800 -3.295 1.227 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.668 -2.994 5.475 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.247 -3.487 1.314 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.116 -3.184 5.565 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.410 -3.435 3.484 1.00 0.00 H new ATOM 292 N THR A 23 -2.810 -3.683 4.174 1.00 0.00 N ATOM 293 CA THR A 23 -4.246 -3.440 4.134 1.00 0.00 C ATOM 294 C THR A 23 -4.553 -2.043 3.608 1.00 0.00 C ATOM 295 O THR A 23 -5.479 -1.857 2.818 1.00 0.00 O ATOM 296 CB THR A 23 -4.883 -3.602 5.528 1.00 0.00 C ATOM 297 OG1 THR A 23 -6.284 -3.313 5.463 1.00 0.00 O ATOM 298 CG2 THR A 23 -4.216 -2.680 6.538 1.00 0.00 C ATOM 0 H THR A 23 -2.370 -3.465 5.068 1.00 0.00 H new ATOM 0 HA THR A 23 -4.673 -4.182 3.459 1.00 0.00 H new ATOM 0 HB THR A 23 -4.740 -4.633 5.851 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.682 -3.420 6.352 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.682 -2.812 7.514 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.155 -2.922 6.607 1.00 0.00 H new ATOM 0 HG23 THR A 23 -4.332 -1.645 6.218 1.00 0.00 H new ATOM 306 N GLN A 24 -3.770 -1.064 4.050 1.00 0.00 N ATOM 307 CA GLN A 24 -3.960 0.317 3.622 1.00 0.00 C ATOM 308 C GLN A 24 -2.860 0.743 2.654 1.00 0.00 C ATOM 309 O GLN A 24 -1.909 0.000 2.415 1.00 0.00 O ATOM 310 CB GLN A 24 -3.978 1.251 4.833 1.00 0.00 C ATOM 311 CG GLN A 24 -5.199 1.073 5.720 1.00 0.00 C ATOM 312 CD GLN A 24 -6.488 0.976 4.927 1.00 0.00 C ATOM 313 OE1 GLN A 24 -6.799 -0.068 4.352 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.246 2.065 4.893 1.00 0.00 N ATOM 0 H GLN A 24 -2.999 -1.201 4.703 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.918 0.382 3.107 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.080 1.080 5.427 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.939 2.283 4.486 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.078 0.172 6.321 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.265 1.912 6.413 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.949 2.908 5.384 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.125 2.059 4.376 1.00 0.00 H new ATOM 323 N ASN A 25 -2.999 1.943 2.099 1.00 0.00 N ATOM 324 CA ASN A 25 -2.018 2.466 1.156 1.00 0.00 C ATOM 325 C ASN A 25 -0.847 3.112 1.891 1.00 0.00 C ATOM 326 O ASN A 25 0.314 2.800 1.626 1.00 0.00 O ATOM 327 CB ASN A 25 -2.672 3.485 0.220 1.00 0.00 C ATOM 328 CG ASN A 25 -1.662 4.427 -0.406 1.00 0.00 C ATOM 329 OD1 ASN A 25 -1.494 5.562 0.040 1.00 0.00 O ATOM 330 ND2 ASN A 25 -0.983 3.958 -1.447 1.00 0.00 N ATOM 0 H ASN A 25 -3.781 2.571 2.286 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.638 1.632 0.566 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.210 2.958 -0.568 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.409 4.064 0.776 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.290 4.545 -1.910 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.155 3.010 -1.783 1.00 0.00 H new ATOM 337 N SER A 26 -1.161 4.014 2.816 1.00 0.00 N ATOM 338 CA SER A 26 -0.136 4.706 3.588 1.00 0.00 C ATOM 339 C SER A 26 0.886 3.718 4.142 1.00 0.00 C ATOM 340 O SER A 26 2.061 4.050 4.305 1.00 0.00 O ATOM 341 CB SER A 26 -0.775 5.493 4.734 1.00 0.00 C ATOM 342 OG SER A 26 0.105 6.491 5.220 1.00 0.00 O ATOM 0 H SER A 26 -2.117 4.282 3.049 1.00 0.00 H new ATOM 0 HA SER A 26 0.378 5.400 2.923 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.700 5.956 4.390 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.040 4.812 5.543 1.00 0.00 H new ATOM 0 HG SER A 26 -0.327 6.981 5.951 1.00 0.00 H new ATOM 348 N HIS A 27 0.431 2.503 4.429 1.00 0.00 N ATOM 349 CA HIS A 27 1.305 1.466 4.964 1.00 0.00 C ATOM 350 C HIS A 27 2.300 0.994 3.907 1.00 0.00 C ATOM 351 O HIS A 27 3.503 0.926 4.158 1.00 0.00 O ATOM 352 CB HIS A 27 0.479 0.282 5.467 1.00 0.00 C ATOM 353 CG HIS A 27 -0.426 0.626 6.610 1.00 0.00 C ATOM 354 ND1 HIS A 27 -1.193 1.719 6.834 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.618 -0.204 7.694 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.829 1.531 8.036 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.465 0.363 8.535 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.538 2.212 4.300 1.00 0.00 H new ATOM 0 HA HIS A 27 1.862 1.891 5.798 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.120 -0.108 4.644 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.154 -0.516 5.776 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.149 -1.167 7.834 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.515 2.225 8.498 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.784 -0.034 9.419 1.00 0.00 H new ATOM 365 N LEU A 28 1.789 0.670 2.724 1.00 0.00 N ATOM 366 CA LEU A 28 2.632 0.204 1.629 1.00 0.00 C ATOM 367 C LEU A 28 3.658 1.264 1.242 1.00 0.00 C ATOM 368 O LEU A 28 4.865 1.030 1.310 1.00 0.00 O ATOM 369 CB LEU A 28 1.772 -0.157 0.416 1.00 0.00 C ATOM 370 CG LEU A 28 2.516 -0.311 -0.912 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.515 -1.455 -0.834 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.532 -0.536 -2.051 1.00 0.00 C ATOM 0 H LEU A 28 0.795 0.722 2.499 1.00 0.00 H new ATOM 0 HA LEU A 28 3.165 -0.685 1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.253 -1.091 0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.009 0.612 0.295 1.00 0.00 H new ATOM 0 HG LEU A 28 3.064 0.610 -1.109 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.035 -1.550 -1.787 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.239 -1.253 -0.045 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.988 -2.384 -0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.078 -0.643 -2.988 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.956 -1.442 -1.861 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.856 0.316 -2.121 1.00 0.00 H new ATOM 384 N THR A 29 3.170 2.433 0.838 1.00 0.00 N ATOM 385 CA THR A 29 4.044 3.530 0.443 1.00 0.00 C ATOM 386 C THR A 29 5.157 3.742 1.462 1.00 0.00 C ATOM 387 O THR A 29 6.322 3.901 1.100 1.00 0.00 O ATOM 388 CB THR A 29 3.257 4.844 0.278 1.00 0.00 C ATOM 389 OG1 THR A 29 4.143 5.900 -0.108 1.00 0.00 O ATOM 390 CG2 THR A 29 2.550 5.216 1.572 1.00 0.00 C ATOM 0 H THR A 29 2.174 2.644 0.776 1.00 0.00 H new ATOM 0 HA THR A 29 4.482 3.254 -0.516 1.00 0.00 H new ATOM 0 HB THR A 29 2.507 4.698 -0.499 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.635 6.732 -0.212 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.001 6.147 1.432 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.855 4.423 1.848 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.287 5.345 2.365 1.00 0.00 H new ATOM 398 N ASN A 30 4.791 3.741 2.740 1.00 0.00 N ATOM 399 CA ASN A 30 5.760 3.933 3.813 1.00 0.00 C ATOM 400 C ASN A 30 6.824 2.841 3.786 1.00 0.00 C ATOM 401 O ASN A 30 8.021 3.126 3.732 1.00 0.00 O ATOM 402 CB ASN A 30 5.054 3.940 5.170 1.00 0.00 C ATOM 403 CG ASN A 30 5.969 3.507 6.300 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.877 4.240 6.693 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.732 2.312 6.827 1.00 0.00 N ATOM 0 H ASN A 30 3.831 3.609 3.058 1.00 0.00 H new ATOM 0 HA ASN A 30 6.249 4.895 3.660 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.677 4.942 5.375 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.190 3.276 5.131 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.314 1.967 7.590 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.968 1.739 6.469 1.00 0.00 H new ATOM 412 N HIS A 31 6.381 1.588 3.825 1.00 0.00 N ATOM 413 CA HIS A 31 7.295 0.452 3.804 1.00 0.00 C ATOM 414 C HIS A 31 8.415 0.674 2.792 1.00 0.00 C ATOM 415 O HIS A 31 9.595 0.619 3.135 1.00 0.00 O ATOM 416 CB HIS A 31 6.538 -0.833 3.471 1.00 0.00 C ATOM 417 CG HIS A 31 7.430 -1.966 3.066 1.00 0.00 C ATOM 418 ND1 HIS A 31 8.416 -2.476 3.884 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.479 -2.690 1.923 1.00 0.00 C ATOM 420 CE1 HIS A 31 9.034 -3.463 3.260 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.484 -3.613 2.069 1.00 0.00 N ATOM 0 H HIS A 31 5.394 1.334 3.871 1.00 0.00 H new ATOM 0 HA HIS A 31 7.739 0.356 4.795 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.952 -1.135 4.339 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.833 -0.631 2.665 1.00 0.00 H new ATOM 0 HD1 HIS A 31 8.634 -2.143 4.823 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.845 -2.565 1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.851 -4.048 3.657 1.00 0.00 H new ATOM 429 N TRP A 32 8.035 0.925 1.544 1.00 0.00 N ATOM 430 CA TRP A 32 9.008 1.155 0.481 1.00 0.00 C ATOM 431 C TRP A 32 10.237 1.882 1.016 1.00 0.00 C ATOM 432 O TRP A 32 11.355 1.650 0.555 1.00 0.00 O ATOM 433 CB TRP A 32 8.374 1.963 -0.652 1.00 0.00 C ATOM 434 CG TRP A 32 7.710 1.111 -1.690 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.569 0.375 -1.539 1.00 0.00 C ATOM 436 CD2 TRP A 32 8.147 0.905 -3.038 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.271 -0.275 -2.712 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.223 0.034 -3.647 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.227 1.374 -3.790 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.349 -0.377 -4.971 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.351 0.965 -5.104 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.416 0.097 -5.684 1.00 0.00 C ATOM 0 H TRP A 32 7.062 0.974 1.243 1.00 0.00 H new ATOM 0 HA TRP A 32 9.323 0.186 0.094 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.639 2.650 -0.232 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.143 2.571 -1.129 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.987 0.313 -0.631 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.470 -0.889 -2.862 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.952 2.044 -3.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.630 -1.046 -5.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 10.183 1.320 -5.694 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.540 -0.204 -6.714 1.00 0.00 H new ATOM 453 N ARG A 33 10.022 2.761 1.989 1.00 0.00 N ATOM 454 CA ARG A 33 11.114 3.522 2.585 1.00 0.00 C ATOM 455 C ARG A 33 12.306 2.618 2.886 1.00 0.00 C ATOM 456 O ARG A 33 13.440 2.929 2.521 1.00 0.00 O ATOM 457 CB ARG A 33 10.643 4.208 3.869 1.00 0.00 C ATOM 458 CG ARG A 33 9.785 5.438 3.623 1.00 0.00 C ATOM 459 CD ARG A 33 9.601 6.253 4.893 1.00 0.00 C ATOM 460 NE ARG A 33 10.662 7.242 5.068 1.00 0.00 N ATOM 461 CZ ARG A 33 10.647 8.443 4.501 1.00 0.00 C ATOM 462 NH1 ARG A 33 9.631 8.803 3.729 1.00 0.00 N ATOM 463 NH2 ARG A 33 11.650 9.288 4.707 1.00 0.00 N ATOM 0 H ARG A 33 9.103 2.964 2.381 1.00 0.00 H new ATOM 0 HA ARG A 33 11.428 4.281 1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.076 3.493 4.466 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.514 4.495 4.458 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.248 6.058 2.856 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.811 5.133 3.241 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.636 6.759 4.863 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.583 5.584 5.753 1.00 0.00 H new ATOM 0 HE ARG A 33 11.457 6.997 5.658 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.858 8.157 3.569 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.622 9.726 3.295 1.00 0.00 H new ATOM 0 HH21 ARG A 33 12.433 9.015 5.301 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.638 10.210 4.271 1.00 0.00 H new ATOM 477 N ILE A 34 12.041 1.501 3.554 1.00 0.00 N ATOM 478 CA ILE A 34 13.092 0.553 3.903 1.00 0.00 C ATOM 479 C ILE A 34 13.850 0.091 2.663 1.00 0.00 C ATOM 480 O ILE A 34 15.045 -0.198 2.726 1.00 0.00 O ATOM 481 CB ILE A 34 12.520 -0.679 4.629 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.662 -1.510 3.673 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.706 -0.250 5.841 1.00 0.00 C ATOM 484 CD1 ILE A 34 12.441 -2.576 2.934 1.00 0.00 C ATOM 0 H ILE A 34 11.108 1.230 3.864 1.00 0.00 H new ATOM 0 HA ILE A 34 13.777 1.074 4.572 1.00 0.00 H new ATOM 0 HB ILE A 34 13.350 -1.296 4.973 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.859 -1.984 4.237 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.193 -0.845 2.947 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.309 -1.132 6.343 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.344 0.303 6.530 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.882 0.386 5.519 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.770 -3.126 2.275 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.228 -2.108 2.342 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.888 -3.264 3.652 1.00 0.00 H new ATOM 496 N HIS A 35 13.148 0.027 1.537 1.00 0.00 N ATOM 497 CA HIS A 35 13.755 -0.397 0.280 1.00 0.00 C ATOM 498 C HIS A 35 14.617 0.716 -0.309 1.00 0.00 C ATOM 499 O HIS A 35 15.711 0.466 -0.817 1.00 0.00 O ATOM 500 CB HIS A 35 12.675 -0.805 -0.721 1.00 0.00 C ATOM 501 CG HIS A 35 12.024 -2.115 -0.399 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.738 -3.262 -0.123 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.717 -2.456 -0.308 1.00 0.00 C ATOM 504 CE1 HIS A 35 11.898 -4.252 0.122 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.665 -3.789 0.017 1.00 0.00 N ATOM 0 H HIS A 35 12.158 0.263 1.469 1.00 0.00 H new ATOM 0 HA HIS A 35 14.392 -1.257 0.485 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.911 -0.028 -0.756 1.00 0.00 H new ATOM 0 HB3 HIS A 35 13.117 -0.863 -1.716 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.872 -1.801 -0.462 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.173 -5.267 0.367 1.00 0.00 H new ATOM 0 HE2 HIS A 35 9.813 -4.333 0.155 1.00 0.00 H new