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 15 CYS SG : rot 130:sc= -0.619 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= -0.612 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.13! K(o=-3.5!,f=-5.6) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.174 K(o=-3.5,f=-6.5) 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= -0.402 K(o=-0.4,f=-2.6!) 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 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.123 K(o=-0.12,f=-0.63) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.156 F(o=-0.99,f=-0.16) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -3.66! C(o=-3.7!,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -2.923 -3.032 -2.350 1.00 0.00 N ATOM 136 CA TYR A 13 -1.596 -2.489 -2.082 1.00 0.00 C ATOM 137 C TYR A 13 -0.601 -3.606 -1.781 1.00 0.00 C ATOM 138 O TYR A 13 -0.638 -4.215 -0.712 1.00 0.00 O ATOM 139 CB TYR A 13 -1.650 -1.509 -0.909 1.00 0.00 C ATOM 140 CG TYR A 13 -2.750 -0.479 -1.031 1.00 0.00 C ATOM 141 CD1 TYR A 13 -2.606 0.626 -1.862 1.00 0.00 C ATOM 142 CD2 TYR A 13 -3.934 -0.610 -0.316 1.00 0.00 C ATOM 143 CE1 TYR A 13 -3.608 1.570 -1.976 1.00 0.00 C ATOM 144 CE2 TYR A 13 -4.943 0.328 -0.425 1.00 0.00 C ATOM 145 CZ TYR A 13 -4.774 1.416 -1.256 1.00 0.00 C ATOM 146 OH TYR A 13 -5.776 2.354 -1.368 1.00 0.00 O ATOM 0 HA TYR A 13 -1.261 -1.959 -2.974 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.789 -2.069 0.016 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.691 -0.997 -0.830 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.695 0.749 -2.428 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.068 -1.460 0.337 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.479 2.423 -2.625 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.858 0.210 0.137 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.530 2.097 -0.797 1.00 0.00 H new ATOM 156 N LYS A 14 0.289 -3.868 -2.731 1.00 0.00 N ATOM 157 CA LYS A 14 1.297 -4.909 -2.570 1.00 0.00 C ATOM 158 C LYS A 14 2.626 -4.481 -3.185 1.00 0.00 C ATOM 159 O LYS A 14 2.681 -4.073 -4.346 1.00 0.00 O ATOM 160 CB LYS A 14 0.821 -6.213 -3.215 1.00 0.00 C ATOM 161 CG LYS A 14 1.913 -7.261 -3.346 1.00 0.00 C ATOM 162 CD LYS A 14 1.335 -8.634 -3.641 1.00 0.00 C ATOM 163 CE LYS A 14 2.414 -9.706 -3.634 1.00 0.00 C ATOM 164 NZ LYS A 14 3.170 -9.741 -4.916 1.00 0.00 N ATOM 0 H LYS A 14 0.333 -3.373 -3.622 1.00 0.00 H new ATOM 0 HA LYS A 14 1.447 -5.072 -1.503 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.004 -6.624 -2.623 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.419 -5.994 -4.204 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.599 -6.975 -4.143 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.494 -7.300 -2.424 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.574 -8.877 -2.899 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.840 -8.621 -4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.104 -9.521 -2.811 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.957 -10.679 -3.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.896 -10.485 -4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.516 -9.943 -5.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.627 -8.820 -5.075 1.00 0.00 H new ATOM 178 N CYS A 15 3.694 -4.577 -2.401 1.00 0.00 N ATOM 179 CA CYS A 15 5.023 -4.200 -2.868 1.00 0.00 C ATOM 180 C CYS A 15 5.506 -5.153 -3.958 1.00 0.00 C ATOM 181 O CYS A 15 4.981 -6.255 -4.111 1.00 0.00 O ATOM 182 CB CYS A 15 6.014 -4.196 -1.703 1.00 0.00 C ATOM 183 SG CYS A 15 7.707 -3.712 -2.169 1.00 0.00 S ATOM 0 H CYS A 15 3.665 -4.913 -1.438 1.00 0.00 H new ATOM 0 HA CYS A 15 4.963 -3.196 -3.288 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.651 -3.514 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.041 -5.191 -1.260 1.00 0.00 H new ATOM 0 HG CYS A 15 8.133 -2.788 -1.359 1.00 0.00 H new ATOM 188 N ASN A 16 6.511 -4.720 -4.712 1.00 0.00 N ATOM 189 CA ASN A 16 7.066 -5.533 -5.788 1.00 0.00 C ATOM 190 C ASN A 16 8.524 -5.885 -5.508 1.00 0.00 C ATOM 191 O ASN A 16 8.983 -6.978 -5.837 1.00 0.00 O ATOM 192 CB ASN A 16 6.955 -4.795 -7.123 1.00 0.00 C ATOM 193 CG ASN A 16 5.618 -4.099 -7.290 1.00 0.00 C ATOM 194 OD1 ASN A 16 4.620 -4.495 -6.687 1.00 0.00 O ATOM 195 ND2 ASN A 16 5.592 -3.056 -8.111 1.00 0.00 N ATOM 0 H ASN A 16 6.958 -3.810 -4.598 1.00 0.00 H new ATOM 0 HA ASN A 16 6.492 -6.458 -5.843 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.756 -4.059 -7.196 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.097 -5.503 -7.939 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.721 -2.548 -8.263 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.443 -2.763 -8.590 1.00 0.00 H new ATOM 202 N GLU A 17 9.245 -4.950 -4.897 1.00 0.00 N ATOM 203 CA GLU A 17 10.651 -5.161 -4.573 1.00 0.00 C ATOM 204 C GLU A 17 10.845 -6.479 -3.828 1.00 0.00 C ATOM 205 O GLU A 17 11.795 -7.218 -4.088 1.00 0.00 O ATOM 206 CB GLU A 17 11.183 -4.002 -3.728 1.00 0.00 C ATOM 207 CG GLU A 17 11.540 -2.769 -4.542 1.00 0.00 C ATOM 208 CD GLU A 17 10.318 -1.996 -4.998 1.00 0.00 C ATOM 209 OE1 GLU A 17 9.745 -1.254 -4.173 1.00 0.00 O ATOM 210 OE2 GLU A 17 9.934 -2.134 -6.178 1.00 0.00 O ATOM 0 H GLU A 17 8.879 -4.040 -4.617 1.00 0.00 H new ATOM 0 HA GLU A 17 11.210 -5.205 -5.508 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.433 -3.732 -2.984 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.066 -4.336 -3.183 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.176 -2.116 -3.945 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.121 -3.070 -5.414 1.00 0.00 H new ATOM 217 N CYS A 18 9.939 -6.766 -2.900 1.00 0.00 N ATOM 218 CA CYS A 18 10.009 -7.992 -2.115 1.00 0.00 C ATOM 219 C CYS A 18 8.764 -8.848 -2.329 1.00 0.00 C ATOM 220 O CYS A 18 8.851 -10.067 -2.466 1.00 0.00 O ATOM 221 CB CYS A 18 10.166 -7.664 -0.629 1.00 0.00 C ATOM 222 SG CYS A 18 8.868 -6.568 0.031 1.00 0.00 S ATOM 0 H CYS A 18 9.147 -6.165 -2.673 1.00 0.00 H new ATOM 0 HA CYS A 18 10.879 -8.557 -2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.165 -8.594 -0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 18 11.137 -7.195 -0.472 1.00 0.00 H new ATOM 0 HG CYS A 18 8.605 -5.635 -0.836 1.00 0.00 H new ATOM 227 N GLY A 19 7.604 -8.198 -2.358 1.00 0.00 N ATOM 228 CA GLY A 19 6.357 -8.914 -2.557 1.00 0.00 C ATOM 229 C GLY A 19 5.474 -8.892 -1.325 1.00 0.00 C ATOM 230 O GLY A 19 4.569 -9.716 -1.186 1.00 0.00 O ATOM 0 H GLY A 19 7.506 -7.189 -2.247 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.818 -8.472 -3.395 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.574 -9.948 -2.827 1.00 0.00 H new ATOM 234 N LYS A 20 5.737 -7.949 -0.427 1.00 0.00 N ATOM 235 CA LYS A 20 4.960 -7.823 0.800 1.00 0.00 C ATOM 236 C LYS A 20 3.544 -7.340 0.501 1.00 0.00 C ATOM 237 O LYS A 20 3.309 -6.653 -0.493 1.00 0.00 O ATOM 238 CB LYS A 20 5.647 -6.855 1.766 1.00 0.00 C ATOM 239 CG LYS A 20 5.374 -7.158 3.229 1.00 0.00 C ATOM 240 CD LYS A 20 6.041 -6.145 4.143 1.00 0.00 C ATOM 241 CE LYS A 20 5.645 -6.358 5.596 1.00 0.00 C ATOM 242 NZ LYS A 20 6.324 -7.544 6.188 1.00 0.00 N ATOM 0 H LYS A 20 6.483 -7.260 -0.526 1.00 0.00 H new ATOM 0 HA LYS A 20 4.899 -8.807 1.264 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.723 -6.884 1.592 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.316 -5.840 1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.299 -7.157 3.407 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.736 -8.158 3.468 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.124 -6.223 4.045 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.765 -5.137 3.834 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.896 -5.469 6.175 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.565 -6.487 5.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.028 -7.655 7.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.065 -8.396 5.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.355 -7.410 6.148 1.00 0.00 H new ATOM 256 N VAL A 21 2.604 -7.703 1.368 1.00 0.00 N ATOM 257 CA VAL A 21 1.212 -7.304 1.198 1.00 0.00 C ATOM 258 C VAL A 21 0.737 -6.451 2.369 1.00 0.00 C ATOM 259 O VAL A 21 1.105 -6.696 3.518 1.00 0.00 O ATOM 260 CB VAL A 21 0.290 -8.530 1.062 1.00 0.00 C ATOM 261 CG1 VAL A 21 -1.153 -8.093 0.858 1.00 0.00 C ATOM 262 CG2 VAL A 21 0.753 -9.421 -0.080 1.00 0.00 C ATOM 0 H VAL A 21 2.781 -8.273 2.195 1.00 0.00 H new ATOM 0 HA VAL A 21 1.161 -6.717 0.281 1.00 0.00 H new ATOM 0 HB VAL A 21 0.342 -9.107 1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.790 -8.973 0.764 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.478 -7.500 1.713 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.227 -7.493 -0.049 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.090 -10.282 -0.161 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.732 -8.857 -1.013 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.770 -9.763 0.114 1.00 0.00 H new ATOM 272 N PHE A 22 -0.082 -5.449 2.070 1.00 0.00 N ATOM 273 CA PHE A 22 -0.608 -4.559 3.098 1.00 0.00 C ATOM 274 C PHE A 22 -2.108 -4.346 2.918 1.00 0.00 C ATOM 275 O PHE A 22 -2.697 -4.790 1.932 1.00 0.00 O ATOM 276 CB PHE A 22 0.118 -3.212 3.057 1.00 0.00 C ATOM 277 CG PHE A 22 1.608 -3.339 2.911 1.00 0.00 C ATOM 278 CD1 PHE A 22 2.181 -3.535 1.665 1.00 0.00 C ATOM 279 CD2 PHE A 22 2.435 -3.263 4.020 1.00 0.00 C ATOM 280 CE1 PHE A 22 3.551 -3.652 1.527 1.00 0.00 C ATOM 281 CE2 PHE A 22 3.806 -3.378 3.889 1.00 0.00 C ATOM 282 CZ PHE A 22 4.365 -3.574 2.641 1.00 0.00 C ATOM 0 H PHE A 22 -0.396 -5.233 1.124 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.439 -5.026 4.068 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.272 -2.623 2.227 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.104 -2.660 3.971 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.549 -3.597 0.791 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.003 -3.112 4.998 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.985 -3.804 0.550 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.440 -3.315 4.761 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.436 -3.666 2.536 1.00 0.00 H new ATOM 292 N THR A 23 -2.722 -3.663 3.880 1.00 0.00 N ATOM 293 CA THR A 23 -4.153 -3.392 3.830 1.00 0.00 C ATOM 294 C THR A 23 -4.425 -1.926 3.511 1.00 0.00 C ATOM 295 O THR A 23 -5.213 -1.611 2.620 1.00 0.00 O ATOM 296 CB THR A 23 -4.840 -3.752 5.161 1.00 0.00 C ATOM 297 OG1 THR A 23 -4.585 -5.122 5.489 1.00 0.00 O ATOM 298 CG2 THR A 23 -6.341 -3.516 5.076 1.00 0.00 C ATOM 0 H THR A 23 -2.250 -3.288 4.703 1.00 0.00 H new ATOM 0 HA THR A 23 -4.565 -4.016 3.037 1.00 0.00 H new ATOM 0 HB THR A 23 -4.431 -3.110 5.941 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.024 -5.342 6.337 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.805 -3.777 6.027 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.532 -2.466 4.855 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.763 -4.136 4.285 1.00 0.00 H new ATOM 306 N GLN A 24 -3.766 -1.034 4.244 1.00 0.00 N ATOM 307 CA GLN A 24 -3.937 0.399 4.038 1.00 0.00 C ATOM 308 C GLN A 24 -2.823 0.960 3.160 1.00 0.00 C ATOM 309 O GLN A 24 -1.687 0.492 3.209 1.00 0.00 O ATOM 310 CB GLN A 24 -3.960 1.129 5.382 1.00 0.00 C ATOM 311 CG GLN A 24 -5.279 0.994 6.126 1.00 0.00 C ATOM 312 CD GLN A 24 -6.334 1.960 5.624 1.00 0.00 C ATOM 313 OE1 GLN A 24 -6.376 3.120 6.035 1.00 0.00 O ATOM 314 NE2 GLN A 24 -7.194 1.485 4.730 1.00 0.00 N ATOM 0 H GLN A 24 -3.109 -1.278 4.985 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.889 0.557 3.530 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -3.157 0.742 6.010 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -3.753 2.186 5.215 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.647 -0.027 6.022 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.111 1.166 7.189 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.122 0.517 4.417 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.926 2.089 4.356 1.00 0.00 H new ATOM 323 N ASN A 25 -3.158 1.965 2.358 1.00 0.00 N ATOM 324 CA ASN A 25 -2.186 2.589 1.468 1.00 0.00 C ATOM 325 C ASN A 25 -1.048 3.222 2.263 1.00 0.00 C ATOM 326 O ASN A 25 0.112 3.173 1.854 1.00 0.00 O ATOM 327 CB ASN A 25 -2.866 3.648 0.598 1.00 0.00 C ATOM 328 CG ASN A 25 -1.924 4.773 0.214 1.00 0.00 C ATOM 329 OD1 ASN A 25 -1.712 5.710 0.984 1.00 0.00 O ATOM 330 ND2 ASN A 25 -1.354 4.684 -0.982 1.00 0.00 N ATOM 0 H ASN A 25 -4.095 2.365 2.306 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.769 1.814 0.825 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.253 3.178 -0.306 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.721 4.061 1.134 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.711 5.411 -1.296 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.559 3.889 -1.587 1.00 0.00 H new ATOM 337 N SER A 26 -1.389 3.816 3.402 1.00 0.00 N ATOM 338 CA SER A 26 -0.397 4.462 4.254 1.00 0.00 C ATOM 339 C SER A 26 0.629 3.450 4.757 1.00 0.00 C ATOM 340 O SER A 26 1.640 3.819 5.356 1.00 0.00 O ATOM 341 CB SER A 26 -1.079 5.146 5.440 1.00 0.00 C ATOM 342 OG SER A 26 -2.003 6.127 5.001 1.00 0.00 O ATOM 0 H SER A 26 -2.344 3.863 3.756 1.00 0.00 H new ATOM 0 HA SER A 26 0.121 5.214 3.659 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.595 4.401 6.046 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.327 5.610 6.078 1.00 0.00 H new ATOM 0 HG SER A 26 -2.427 6.548 5.778 1.00 0.00 H new ATOM 348 N HIS A 27 0.361 2.172 4.509 1.00 0.00 N ATOM 349 CA HIS A 27 1.260 1.106 4.935 1.00 0.00 C ATOM 350 C HIS A 27 2.166 0.669 3.789 1.00 0.00 C ATOM 351 O HIS A 27 3.302 0.245 4.008 1.00 0.00 O ATOM 352 CB HIS A 27 0.458 -0.089 5.452 1.00 0.00 C ATOM 353 CG HIS A 27 -0.366 0.220 6.663 1.00 0.00 C ATOM 354 ND1 HIS A 27 -0.826 1.399 7.143 1.00 0.00 N flip ATOM 355 CD2 HIS A 27 -0.810 -0.748 7.539 1.00 0.00 C flip ATOM 356 CE1 HIS A 27 -1.532 1.125 8.288 1.00 0.00 C flip ATOM 357 NE2 HIS A 27 -1.508 -0.178 8.505 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.471 1.850 4.015 1.00 0.00 H new ATOM 0 HA HIS A 27 1.885 1.491 5.741 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.198 -0.446 4.658 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.145 -0.902 5.688 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.617 -1.807 7.449 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.027 1.856 8.910 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.953 -0.661 9.285 1.00 0.00 H new ATOM 365 N LEU A 28 1.657 0.773 2.566 1.00 0.00 N ATOM 366 CA LEU A 28 2.421 0.388 1.384 1.00 0.00 C ATOM 367 C LEU A 28 3.467 1.444 1.044 1.00 0.00 C ATOM 368 O LEU A 28 4.668 1.170 1.051 1.00 0.00 O ATOM 369 CB LEU A 28 1.484 0.179 0.193 1.00 0.00 C ATOM 370 CG LEU A 28 2.158 -0.098 -1.151 1.00 0.00 C ATOM 371 CD1 LEU A 28 3.009 -1.356 -1.072 1.00 0.00 C ATOM 372 CD2 LEU A 28 1.118 -0.223 -2.254 1.00 0.00 C ATOM 0 H LEU A 28 0.719 1.121 2.367 1.00 0.00 H new ATOM 0 HA LEU A 28 2.935 -0.548 1.603 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.819 -0.654 0.422 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.860 1.066 0.088 1.00 0.00 H new ATOM 0 HG LEU A 28 2.810 0.742 -1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.481 -1.537 -2.038 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.778 -1.228 -0.311 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.379 -2.206 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.616 -0.420 -3.203 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.440 -1.044 -2.023 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.552 0.706 -2.327 1.00 0.00 H new ATOM 384 N THR A 29 3.005 2.654 0.747 1.00 0.00 N ATOM 385 CA THR A 29 3.900 3.752 0.405 1.00 0.00 C ATOM 386 C THR A 29 4.935 3.979 1.501 1.00 0.00 C ATOM 387 O THR A 29 6.047 4.433 1.233 1.00 0.00 O ATOM 388 CB THR A 29 3.121 5.060 0.171 1.00 0.00 C ATOM 389 OG1 THR A 29 4.028 6.119 -0.158 1.00 0.00 O ATOM 390 CG2 THR A 29 2.318 5.440 1.406 1.00 0.00 C ATOM 0 H THR A 29 2.015 2.899 0.736 1.00 0.00 H new ATOM 0 HA THR A 29 4.408 3.470 -0.518 1.00 0.00 H new ATOM 0 HB THR A 29 2.431 4.902 -0.658 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.525 6.947 -0.307 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.776 6.367 1.217 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.608 4.646 1.637 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.993 5.580 2.250 1.00 0.00 H new ATOM 398 N ASN A 30 4.562 3.660 2.736 1.00 0.00 N ATOM 399 CA ASN A 30 5.460 3.829 3.873 1.00 0.00 C ATOM 400 C ASN A 30 6.534 2.745 3.884 1.00 0.00 C ATOM 401 O ASN A 30 7.696 3.011 4.195 1.00 0.00 O ATOM 402 CB ASN A 30 4.670 3.793 5.182 1.00 0.00 C ATOM 403 CG ASN A 30 5.570 3.832 6.402 1.00 0.00 C ATOM 404 OD1 ASN A 30 6.711 3.371 6.360 1.00 0.00 O ATOM 405 ND2 ASN A 30 5.060 4.383 7.497 1.00 0.00 N ATOM 0 H ASN A 30 3.645 3.283 2.975 1.00 0.00 H new ATOM 0 HA ASN A 30 5.949 4.799 3.778 1.00 0.00 H new ATOM 0 HB2 ASN A 30 3.984 4.640 5.213 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.062 2.889 5.211 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.619 4.437 8.349 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.109 4.753 7.487 1.00 0.00 H new ATOM 412 N HIS A 31 6.138 1.523 3.542 1.00 0.00 N ATOM 413 CA HIS A 31 7.067 0.399 3.511 1.00 0.00 C ATOM 414 C HIS A 31 8.218 0.672 2.548 1.00 0.00 C ATOM 415 O HIS A 31 9.387 0.549 2.913 1.00 0.00 O ATOM 416 CB HIS A 31 6.337 -0.881 3.103 1.00 0.00 C ATOM 417 CG HIS A 31 7.252 -1.960 2.610 1.00 0.00 C ATOM 418 ND1 HIS A 31 7.994 -2.761 3.452 1.00 0.00 N ATOM 419 CD2 HIS A 31 7.541 -2.369 1.352 1.00 0.00 C ATOM 420 CE1 HIS A 31 8.700 -3.615 2.734 1.00 0.00 C ATOM 421 NE2 HIS A 31 8.443 -3.399 1.456 1.00 0.00 N ATOM 0 H HIS A 31 5.180 1.286 3.283 1.00 0.00 H new ATOM 0 HA HIS A 31 7.478 0.271 4.512 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.773 -1.256 3.957 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.614 -0.644 2.323 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.137 -1.961 0.437 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.373 -4.363 3.125 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.849 -3.914 0.674 1.00 0.00 H new ATOM 429 N TRP A 32 7.879 1.041 1.318 1.00 0.00 N ATOM 430 CA TRP A 32 8.885 1.330 0.302 1.00 0.00 C ATOM 431 C TRP A 32 10.042 2.128 0.894 1.00 0.00 C ATOM 432 O TRP A 32 11.157 2.100 0.372 1.00 0.00 O ATOM 433 CB TRP A 32 8.259 2.102 -0.860 1.00 0.00 C ATOM 434 CG TRP A 32 7.585 1.218 -1.866 1.00 0.00 C ATOM 435 CD1 TRP A 32 6.477 0.446 -1.666 1.00 0.00 C ATOM 436 CD2 TRP A 32 7.978 1.015 -3.228 1.00 0.00 C ATOM 437 NE1 TRP A 32 6.157 -0.226 -2.822 1.00 0.00 N ATOM 438 CE2 TRP A 32 7.062 0.107 -3.794 1.00 0.00 C ATOM 439 CE3 TRP A 32 9.013 1.513 -4.024 1.00 0.00 C ATOM 440 CZ2 TRP A 32 7.153 -0.312 -5.119 1.00 0.00 C ATOM 441 CZ3 TRP A 32 9.102 1.096 -5.338 1.00 0.00 C ATOM 442 CH2 TRP A 32 8.177 0.191 -5.875 1.00 0.00 C ATOM 0 H TRP A 32 6.916 1.147 1.000 1.00 0.00 H new ATOM 0 HA TRP A 32 9.274 0.382 -0.069 1.00 0.00 H new ATOM 0 HB2 TRP A 32 7.532 2.812 -0.465 1.00 0.00 H new ATOM 0 HB3 TRP A 32 9.034 2.684 -1.359 1.00 0.00 H new ATOM 0 HD1 TRP A 32 5.932 0.374 -0.736 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.373 -0.868 -2.937 1.00 0.00 H new ATOM 0 HE3 TRP A 32 9.730 2.211 -3.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.441 -1.009 -5.535 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 9.898 1.474 -5.962 1.00 0.00 H new ATOM 0 HH2 TRP A 32 8.274 -0.116 -6.906 1.00 0.00 H new ATOM 453 N ARG A 33 9.770 2.837 1.984 1.00 0.00 N ATOM 454 CA ARG A 33 10.789 3.643 2.645 1.00 0.00 C ATOM 455 C ARG A 33 12.046 2.820 2.910 1.00 0.00 C ATOM 456 O ARG A 33 13.163 3.279 2.669 1.00 0.00 O ATOM 457 CB ARG A 33 10.250 4.207 3.961 1.00 0.00 C ATOM 458 CG ARG A 33 9.169 5.260 3.774 1.00 0.00 C ATOM 459 CD ARG A 33 8.601 5.717 5.109 1.00 0.00 C ATOM 460 NE ARG A 33 9.560 6.516 5.867 1.00 0.00 N ATOM 461 CZ ARG A 33 9.929 7.744 5.523 1.00 0.00 C ATOM 462 NH1 ARG A 33 9.422 8.312 4.437 1.00 0.00 N ATOM 463 NH2 ARG A 33 10.807 8.407 6.264 1.00 0.00 N ATOM 0 H ARG A 33 8.852 2.870 2.428 1.00 0.00 H new ATOM 0 HA ARG A 33 11.049 4.469 1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.849 3.389 4.560 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.075 4.641 4.526 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.582 6.116 3.240 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.368 4.855 3.156 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.697 6.302 4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.310 4.846 5.696 1.00 0.00 H new ATOM 0 HE ARG A 33 9.969 6.108 6.708 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.747 7.805 3.864 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.707 9.256 4.175 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.200 7.973 7.100 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.089 9.350 5.998 1.00 0.00 H new ATOM 477 N ILE A 34 11.856 1.603 3.407 1.00 0.00 N ATOM 478 CA ILE A 34 12.974 0.716 3.703 1.00 0.00 C ATOM 479 C ILE A 34 13.676 0.270 2.425 1.00 0.00 C ATOM 480 O ILE A 34 14.782 -0.270 2.467 1.00 0.00 O ATOM 481 CB ILE A 34 12.514 -0.529 4.484 1.00 0.00 C ATOM 482 CG1 ILE A 34 11.628 -1.412 3.603 1.00 0.00 C ATOM 483 CG2 ILE A 34 11.771 -0.118 5.747 1.00 0.00 C ATOM 484 CD1 ILE A 34 11.714 -2.884 3.942 1.00 0.00 C ATOM 0 H ILE A 34 10.938 1.208 3.613 1.00 0.00 H new ATOM 0 HA ILE A 34 13.672 1.284 4.319 1.00 0.00 H new ATOM 0 HB ILE A 34 13.394 -1.103 4.774 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.593 -1.085 3.700 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.911 -1.271 2.560 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.452 -1.009 6.288 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.431 0.475 6.381 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.897 0.475 5.478 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.060 -3.449 3.278 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.741 -3.227 3.818 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.403 -3.038 4.975 1.00 0.00 H new ATOM 496 N HIS A 35 13.027 0.500 1.289 1.00 0.00 N ATOM 497 CA HIS A 35 13.590 0.124 -0.003 1.00 0.00 C ATOM 498 C HIS A 35 14.323 1.301 -0.640 1.00 0.00 C ATOM 499 O HIS A 35 15.251 1.116 -1.427 1.00 0.00 O ATOM 500 CB HIS A 35 12.487 -0.371 -0.939 1.00 0.00 C ATOM 501 CG HIS A 35 12.010 -1.755 -0.623 1.00 0.00 C ATOM 502 ND1 HIS A 35 12.849 -2.758 -0.185 1.00 0.00 N ATOM 503 CD2 HIS A 35 10.773 -2.301 -0.683 1.00 0.00 C ATOM 504 CE1 HIS A 35 12.148 -3.861 0.010 1.00 0.00 C ATOM 505 NE2 HIS A 35 10.885 -3.610 -0.284 1.00 0.00 N ATOM 0 H HIS A 35 12.111 0.945 1.236 1.00 0.00 H new ATOM 0 HA HIS A 35 14.306 -0.681 0.161 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.642 0.316 -0.887 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.855 -0.348 -1.965 1.00 0.00 H new ATOM 0 HD1 HIS A 35 13.853 -2.663 -0.035 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.866 -1.800 -0.988 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.541 -4.807 0.352 1.00 0.00 H new