USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 193 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 HIS : no HE2:sc= -3.32 K(o=-3.6,f=-5.5!) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.236 X(o=-3.6,f=-3.2) USER MOD Set 2.1: A 15 CYS SG : rot 71:sc= -1.21! USER MOD Set 2.2: A 18 CYS SG : rot -43:sc= 0.989 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -0.935 K(o=-2.1,f=-5.3) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -0.958 K(o=-2.1,f=-7.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0.0374 USER MOD Single : A 14 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0627) USER MOD Single : A 16 SER OG : rot -9:sc= 0.701 USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.113) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -1.38 F(o=-2,f=-1.4) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0243 X(o=-0.024,f=-0.51) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0233 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -8.037 -0.859 -1.443 1.00 0.00 N ATOM 136 CA TYR A 13 -7.043 0.208 -1.452 1.00 0.00 C ATOM 137 C TYR A 13 -5.782 -0.216 -0.706 1.00 0.00 C ATOM 138 O TYR A 13 -5.187 0.571 0.030 1.00 0.00 O ATOM 139 CB TYR A 13 -7.620 1.476 -0.821 1.00 0.00 C ATOM 140 CG TYR A 13 -9.064 1.733 -1.189 1.00 0.00 C ATOM 141 CD1 TYR A 13 -10.094 1.034 -0.573 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.398 2.677 -2.153 1.00 0.00 C ATOM 143 CE1 TYR A 13 -11.414 1.265 -0.908 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.716 2.916 -2.493 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.720 2.207 -1.867 1.00 0.00 C ATOM 146 OH TYR A 13 -13.034 2.441 -2.202 1.00 0.00 O ATOM 0 HA TYR A 13 -6.778 0.414 -2.489 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.538 1.402 0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.018 2.331 -1.128 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.859 0.297 0.181 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.614 3.233 -2.645 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.202 0.710 -0.421 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.958 3.653 -3.244 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.077 3.135 -2.893 1.00 0.00 H new ATOM 156 N LYS A 14 -5.378 -1.466 -0.903 1.00 0.00 N ATOM 157 CA LYS A 14 -4.187 -1.998 -0.252 1.00 0.00 C ATOM 158 C LYS A 14 -2.925 -1.347 -0.811 1.00 0.00 C ATOM 159 O LYS A 14 -2.819 -1.108 -2.014 1.00 0.00 O ATOM 160 CB LYS A 14 -4.114 -3.516 -0.435 1.00 0.00 C ATOM 161 CG LYS A 14 -2.850 -4.137 0.132 1.00 0.00 C ATOM 162 CD LYS A 14 -2.954 -4.341 1.634 1.00 0.00 C ATOM 163 CE LYS A 14 -1.722 -5.040 2.189 1.00 0.00 C ATOM 164 NZ LYS A 14 -1.661 -6.469 1.774 1.00 0.00 N ATOM 0 H LYS A 14 -5.859 -2.131 -1.509 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.253 -1.770 0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.980 -3.973 0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.178 -3.749 -1.498 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.664 -5.095 -0.354 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.997 -3.496 -0.091 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.078 -3.376 2.125 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.842 -4.931 1.861 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.826 -4.523 1.845 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.728 -4.978 3.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.897 -6.948 2.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.567 -6.932 1.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.476 -6.526 0.752 1.00 0.00 H new ATOM 178 N CYS A 15 -1.971 -1.064 0.070 1.00 0.00 N ATOM 179 CA CYS A 15 -0.717 -0.442 -0.335 1.00 0.00 C ATOM 180 C CYS A 15 0.342 -1.499 -0.636 1.00 0.00 C ATOM 181 O CYS A 15 0.740 -2.262 0.243 1.00 0.00 O ATOM 182 CB CYS A 15 -0.214 0.501 0.760 1.00 0.00 C ATOM 183 SG CYS A 15 1.457 1.163 0.462 1.00 0.00 S ATOM 0 H CYS A 15 -2.043 -1.256 1.069 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.902 0.132 -1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.911 1.333 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.218 -0.030 1.712 1.00 0.00 H new ATOM 0 HG CYS A 15 1.417 2.017 -0.517 1.00 0.00 H new ATOM 188 N SER A 16 0.794 -1.536 -1.886 1.00 0.00 N ATOM 189 CA SER A 16 1.804 -2.501 -2.305 1.00 0.00 C ATOM 190 C SER A 16 3.204 -1.909 -2.184 1.00 0.00 C ATOM 191 O SER A 16 4.063 -2.141 -3.034 1.00 0.00 O ATOM 192 CB SER A 16 1.548 -2.945 -3.747 1.00 0.00 C ATOM 193 OG SER A 16 1.667 -1.855 -4.644 1.00 0.00 O ATOM 0 H SER A 16 0.477 -0.909 -2.626 1.00 0.00 H new ATOM 0 HA SER A 16 1.737 -3.368 -1.648 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.257 -3.726 -4.022 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.551 -3.378 -3.826 1.00 0.00 H new ATOM 0 HG SER A 16 1.752 -1.021 -4.136 1.00 0.00 H new ATOM 199 N GLU A 17 3.426 -1.143 -1.120 1.00 0.00 N ATOM 200 CA GLU A 17 4.722 -0.517 -0.888 1.00 0.00 C ATOM 201 C GLU A 17 5.263 -0.882 0.492 1.00 0.00 C ATOM 202 O GLU A 17 6.442 -1.206 0.643 1.00 0.00 O ATOM 203 CB GLU A 17 4.609 1.004 -1.017 1.00 0.00 C ATOM 204 CG GLU A 17 4.055 1.461 -2.356 1.00 0.00 C ATOM 205 CD GLU A 17 2.541 1.412 -2.408 1.00 0.00 C ATOM 206 OE1 GLU A 17 1.900 2.410 -2.018 1.00 0.00 O ATOM 207 OE2 GLU A 17 1.996 0.374 -2.841 1.00 0.00 O ATOM 0 H GLU A 17 2.726 -0.941 -0.406 1.00 0.00 H new ATOM 0 HA GLU A 17 5.416 -0.888 -1.642 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.968 1.381 -0.220 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.594 1.447 -0.870 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.389 2.479 -2.555 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.463 0.832 -3.147 1.00 0.00 H new ATOM 214 N CYS A 18 4.394 -0.826 1.495 1.00 0.00 N ATOM 215 CA CYS A 18 4.783 -1.150 2.863 1.00 0.00 C ATOM 216 C CYS A 18 3.913 -2.270 3.425 1.00 0.00 C ATOM 217 O CYS A 18 4.419 -3.239 3.989 1.00 0.00 O ATOM 218 CB CYS A 18 4.674 0.090 3.753 1.00 0.00 C ATOM 219 SG CYS A 18 3.030 0.875 3.736 1.00 0.00 S ATOM 0 H CYS A 18 3.415 -0.559 1.387 1.00 0.00 H new ATOM 0 HA CYS A 18 5.818 -1.490 2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.921 -0.188 4.777 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.417 0.820 3.433 1.00 0.00 H new ATOM 0 HG CYS A 18 2.582 0.918 2.516 1.00 0.00 H new ATOM 224 N GLY A 19 2.601 -2.130 3.266 1.00 0.00 N ATOM 225 CA GLY A 19 1.681 -3.138 3.762 1.00 0.00 C ATOM 226 C GLY A 19 0.580 -2.546 4.619 1.00 0.00 C ATOM 227 O GLY A 19 0.351 -2.989 5.744 1.00 0.00 O ATOM 0 H GLY A 19 2.158 -1.337 2.803 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.236 -3.666 2.919 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.234 -3.875 4.344 1.00 0.00 H new ATOM 231 N LYS A 20 -0.105 -1.539 4.086 1.00 0.00 N ATOM 232 CA LYS A 20 -1.189 -0.884 4.809 1.00 0.00 C ATOM 233 C LYS A 20 -2.420 -0.732 3.921 1.00 0.00 C ATOM 234 O LYS A 20 -2.352 -0.140 2.845 1.00 0.00 O ATOM 235 CB LYS A 20 -0.737 0.490 5.311 1.00 0.00 C ATOM 236 CG LYS A 20 0.029 0.436 6.622 1.00 0.00 C ATOM 237 CD LYS A 20 0.794 1.724 6.873 1.00 0.00 C ATOM 238 CE LYS A 20 1.585 1.658 8.170 1.00 0.00 C ATOM 239 NZ LYS A 20 0.694 1.558 9.359 1.00 0.00 N ATOM 0 H LYS A 20 0.072 -1.159 3.156 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.453 -1.508 5.663 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.109 0.957 4.552 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.612 1.128 5.437 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.665 0.258 7.443 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.724 -0.404 6.604 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.472 1.914 6.041 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.097 2.561 6.913 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.254 0.798 8.144 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.211 2.546 8.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.252 1.702 10.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.047 2.285 9.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.253 0.616 9.384 1.00 0.00 H new ATOM 253 N ALA A 21 -3.545 -1.270 4.382 1.00 0.00 N ATOM 254 CA ALA A 21 -4.792 -1.192 3.631 1.00 0.00 C ATOM 255 C ALA A 21 -5.702 -0.104 4.192 1.00 0.00 C ATOM 256 O ALA A 21 -5.710 0.153 5.396 1.00 0.00 O ATOM 257 CB ALA A 21 -5.503 -2.537 3.647 1.00 0.00 C ATOM 0 H ALA A 21 -3.618 -1.764 5.271 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.551 -0.933 2.600 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.433 -2.464 3.082 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.862 -3.293 3.194 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.725 -2.819 4.676 1.00 0.00 H new ATOM 263 N PHE A 22 -6.468 0.532 3.311 1.00 0.00 N ATOM 264 CA PHE A 22 -7.380 1.594 3.718 1.00 0.00 C ATOM 265 C PHE A 22 -8.787 1.337 3.184 1.00 0.00 C ATOM 266 O PHE A 22 -9.009 0.402 2.414 1.00 0.00 O ATOM 267 CB PHE A 22 -6.874 2.950 3.220 1.00 0.00 C ATOM 268 CG PHE A 22 -5.414 3.180 3.490 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.450 2.658 2.643 1.00 0.00 C ATOM 270 CD2 PHE A 22 -5.007 3.917 4.590 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.105 2.868 2.888 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.665 4.131 4.839 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.713 3.605 3.988 1.00 0.00 C ATOM 0 H PHE A 22 -6.475 0.330 2.311 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.419 1.606 4.807 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.053 3.024 2.147 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.453 3.742 3.696 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.752 2.081 1.782 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.747 4.329 5.260 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.363 2.456 2.220 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.361 4.709 5.699 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.664 3.770 4.183 1.00 0.00 H new ATOM 283 N HIS A 23 -9.733 2.174 3.598 1.00 0.00 N ATOM 284 CA HIS A 23 -11.118 2.037 3.162 1.00 0.00 C ATOM 285 C HIS A 23 -11.438 3.033 2.051 1.00 0.00 C ATOM 286 O HIS A 23 -12.116 2.696 1.079 1.00 0.00 O ATOM 287 CB HIS A 23 -12.069 2.248 4.341 1.00 0.00 C ATOM 288 CG HIS A 23 -12.138 3.670 4.807 1.00 0.00 C ATOM 289 ND1 HIS A 23 -13.196 4.506 4.517 1.00 0.00 N ATOM 290 CD2 HIS A 23 -11.274 4.402 5.549 1.00 0.00 C ATOM 291 CE1 HIS A 23 -12.978 5.691 5.059 1.00 0.00 C ATOM 292 NE2 HIS A 23 -11.819 5.654 5.691 1.00 0.00 N ATOM 0 H HIS A 23 -9.566 2.954 4.234 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.253 1.028 2.772 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.068 1.919 4.055 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.751 1.617 5.171 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -14.018 4.250 3.970 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.332 4.064 5.954 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.636 6.545 4.996 1.00 0.00 H new ATOM 300 N ARG A 24 -10.947 4.258 2.201 1.00 0.00 N ATOM 301 CA ARG A 24 -11.182 5.302 1.211 1.00 0.00 C ATOM 302 C ARG A 24 -9.893 5.654 0.474 1.00 0.00 C ATOM 303 O ARG A 24 -8.801 5.573 1.039 1.00 0.00 O ATOM 304 CB ARG A 24 -11.755 6.552 1.883 1.00 0.00 C ATOM 305 CG ARG A 24 -13.258 6.491 2.100 1.00 0.00 C ATOM 306 CD ARG A 24 -14.019 6.879 0.842 1.00 0.00 C ATOM 307 NE ARG A 24 -14.268 5.729 -0.023 1.00 0.00 N ATOM 308 CZ ARG A 24 -15.263 4.870 0.166 1.00 0.00 C ATOM 309 NH1 ARG A 24 -16.097 5.030 1.184 1.00 0.00 N ATOM 310 NH2 ARG A 24 -15.425 3.848 -0.665 1.00 0.00 N ATOM 0 H ARG A 24 -10.384 4.552 2.999 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.903 4.924 0.486 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.263 6.695 2.845 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.520 7.423 1.272 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.542 5.483 2.402 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.536 7.159 2.915 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.969 7.336 1.119 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.452 7.630 0.292 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.644 5.577 -0.815 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.975 5.814 1.825 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.860 4.369 1.327 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.785 3.722 -1.449 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.189 3.189 -0.519 1.00 0.00 H new ATOM 324 N HIS A 25 -10.027 6.043 -0.790 1.00 0.00 N ATOM 325 CA HIS A 25 -8.872 6.407 -1.604 1.00 0.00 C ATOM 326 C HIS A 25 -8.073 7.526 -0.943 1.00 0.00 C ATOM 327 O HIS A 25 -6.869 7.394 -0.718 1.00 0.00 O ATOM 328 CB HIS A 25 -9.322 6.841 -2.999 1.00 0.00 C ATOM 329 CG HIS A 25 -9.376 5.717 -3.988 1.00 0.00 C ATOM 330 ND1 HIS A 25 -8.434 4.819 -4.359 1.00 0.00 N flip ATOM 331 CD2 HIS A 25 -10.501 5.418 -4.727 1.00 0.00 C flip ATOM 332 CE1 HIS A 25 -9.001 4.001 -5.305 1.00 0.00 C flip ATOM 333 NE2 HIS A 25 -10.249 4.384 -5.509 1.00 0.00 N flip ATOM 0 H HIS A 25 -10.923 6.114 -1.273 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.230 5.530 -1.694 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.309 7.299 -2.927 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -8.641 7.607 -3.369 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -11.441 5.947 -4.675 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -8.507 3.179 -5.801 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -10.906 3.954 -6.160 1.00 0.00 H new ATOM 341 N THR A 26 -8.749 8.628 -0.636 1.00 0.00 N ATOM 342 CA THR A 26 -8.101 9.771 -0.003 1.00 0.00 C ATOM 343 C THR A 26 -7.018 9.319 0.970 1.00 0.00 C ATOM 344 O THR A 26 -5.932 9.898 1.017 1.00 0.00 O ATOM 345 CB THR A 26 -9.119 10.647 0.750 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.070 9.820 1.431 1.00 0.00 O ATOM 347 CG2 THR A 26 -9.845 11.579 -0.208 1.00 0.00 C ATOM 0 H THR A 26 -9.745 8.754 -0.815 1.00 0.00 H new ATOM 0 HA THR A 26 -7.647 10.359 -0.800 1.00 0.00 H new ATOM 0 HB THR A 26 -8.576 11.250 1.478 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.712 10.385 1.909 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.559 12.188 0.347 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.122 12.228 -0.702 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.375 10.990 -0.957 1.00 0.00 H new ATOM 355 N HIS A 27 -7.319 8.282 1.744 1.00 0.00 N ATOM 356 CA HIS A 27 -6.370 7.752 2.716 1.00 0.00 C ATOM 357 C HIS A 27 -5.177 7.109 2.015 1.00 0.00 C ATOM 358 O HIS A 27 -4.040 7.559 2.163 1.00 0.00 O ATOM 359 CB HIS A 27 -7.054 6.730 3.625 1.00 0.00 C ATOM 360 CG HIS A 27 -7.856 7.350 4.727 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.764 6.644 5.486 1.00 0.00 N ATOM 362 CD2 HIS A 27 -7.881 8.619 5.197 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.315 7.451 6.375 1.00 0.00 C ATOM 364 NE2 HIS A 27 -8.795 8.656 6.221 1.00 0.00 N ATOM 0 H HIS A 27 -8.213 7.792 1.717 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.009 8.582 3.323 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.707 6.100 3.022 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.296 6.079 4.061 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.292 9.448 4.834 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.063 7.173 7.103 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.034 9.480 6.773 1.00 0.00 H new ATOM 372 N LEU A 28 -5.443 6.054 1.252 1.00 0.00 N ATOM 373 CA LEU A 28 -4.391 5.349 0.528 1.00 0.00 C ATOM 374 C LEU A 28 -3.463 6.331 -0.178 1.00 0.00 C ATOM 375 O LEU A 28 -2.241 6.216 -0.094 1.00 0.00 O ATOM 376 CB LEU A 28 -5.004 4.385 -0.490 1.00 0.00 C ATOM 377 CG LEU A 28 -4.017 3.659 -1.405 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.130 2.724 -0.598 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.761 2.890 -2.487 1.00 0.00 C ATOM 0 H LEU A 28 -6.378 5.668 1.119 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.805 4.781 1.250 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.584 3.638 0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.704 4.942 -1.113 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.382 4.403 -1.887 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.434 2.216 -1.266 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.571 3.300 0.140 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.749 1.985 -0.088 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.043 2.379 -3.129 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.420 2.156 -2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.353 3.583 -3.084 1.00 0.00 H new ATOM 391 N ASN A 29 -4.052 7.299 -0.873 1.00 0.00 N ATOM 392 CA ASN A 29 -3.278 8.303 -1.594 1.00 0.00 C ATOM 393 C ASN A 29 -2.416 9.117 -0.633 1.00 0.00 C ATOM 394 O ASN A 29 -1.188 9.052 -0.681 1.00 0.00 O ATOM 395 CB ASN A 29 -4.210 9.233 -2.373 1.00 0.00 C ATOM 396 CG ASN A 29 -3.502 9.937 -3.515 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.742 9.321 -4.262 1.00 0.00 O ATOM 398 ND2 ASN A 29 -3.749 11.234 -3.654 1.00 0.00 N ATOM 0 H ASN A 29 -5.063 7.409 -0.952 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.622 7.787 -2.295 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.047 8.657 -2.768 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.627 9.977 -1.694 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.301 11.761 -4.404 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.387 11.704 -3.011 1.00 0.00 H new ATOM 405 N GLU A 30 -3.068 9.880 0.237 1.00 0.00 N ATOM 406 CA GLU A 30 -2.360 10.706 1.208 1.00 0.00 C ATOM 407 C GLU A 30 -1.238 9.918 1.878 1.00 0.00 C ATOM 408 O GLU A 30 -0.205 10.478 2.246 1.00 0.00 O ATOM 409 CB GLU A 30 -3.331 11.232 2.268 1.00 0.00 C ATOM 410 CG GLU A 30 -4.118 12.452 1.819 1.00 0.00 C ATOM 411 CD GLU A 30 -4.482 13.368 2.972 1.00 0.00 C ATOM 412 OE1 GLU A 30 -5.074 12.875 3.956 1.00 0.00 O ATOM 413 OE2 GLU A 30 -4.176 14.576 2.891 1.00 0.00 O ATOM 0 H GLU A 30 -4.085 9.944 0.290 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.921 11.550 0.676 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.028 10.438 2.536 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.771 11.482 3.169 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.532 13.009 1.088 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.029 12.127 1.316 1.00 0.00 H new ATOM 420 N HIS A 31 -1.449 8.615 2.033 1.00 0.00 N ATOM 421 CA HIS A 31 -0.456 7.748 2.658 1.00 0.00 C ATOM 422 C HIS A 31 0.725 7.511 1.722 1.00 0.00 C ATOM 423 O HIS A 31 1.882 7.626 2.125 1.00 0.00 O ATOM 424 CB HIS A 31 -1.088 6.412 3.049 1.00 0.00 C ATOM 425 CG HIS A 31 -0.094 5.303 3.209 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.628 5.100 4.366 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.295 4.333 2.349 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.419 4.054 4.211 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.236 3.570 2.995 1.00 0.00 N ATOM 0 H HIS A 31 -2.299 8.136 1.734 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.090 8.245 3.557 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.634 6.537 3.984 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.817 6.129 2.290 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.067 4.186 1.342 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.100 3.661 4.952 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.716 2.761 2.600 1.00 0.00 H new ATOM 437 N ARG A 32 0.424 7.180 0.470 1.00 0.00 N ATOM 438 CA ARG A 32 1.461 6.925 -0.522 1.00 0.00 C ATOM 439 C ARG A 32 2.506 8.036 -0.515 1.00 0.00 C ATOM 440 O ARG A 32 3.621 7.857 -1.007 1.00 0.00 O ATOM 441 CB ARG A 32 0.843 6.801 -1.916 1.00 0.00 C ATOM 442 CG ARG A 32 0.196 5.451 -2.178 1.00 0.00 C ATOM 443 CD ARG A 32 -0.571 5.446 -3.492 1.00 0.00 C ATOM 444 NE ARG A 32 0.321 5.361 -4.645 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.053 5.651 -5.886 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.295 6.044 -6.133 1.00 0.00 N ATOM 447 NH2 ARG A 32 0.816 5.550 -6.884 1.00 0.00 N ATOM 0 H ARG A 32 -0.529 7.082 0.119 1.00 0.00 H new ATOM 0 HA ARG A 32 1.952 5.987 -0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.095 7.584 -2.043 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.617 6.975 -2.664 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.963 4.677 -2.200 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.481 5.206 -1.360 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.262 4.603 -3.505 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.172 6.352 -3.565 1.00 0.00 H new ATOM 0 HE ARG A 32 1.284 5.063 -4.489 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.966 6.124 -5.369 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.579 6.266 -7.087 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.773 5.249 -6.699 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.527 5.773 -7.836 1.00 0.00 H new ATOM 461 N ARG A 33 2.139 9.183 0.047 1.00 0.00 N ATOM 462 CA ARG A 33 3.044 10.324 0.117 1.00 0.00 C ATOM 463 C ARG A 33 4.376 9.923 0.743 1.00 0.00 C ATOM 464 O ARG A 33 5.441 10.208 0.194 1.00 0.00 O ATOM 465 CB ARG A 33 2.409 11.457 0.925 1.00 0.00 C ATOM 466 CG ARG A 33 1.253 12.140 0.213 1.00 0.00 C ATOM 467 CD ARG A 33 1.103 13.587 0.655 1.00 0.00 C ATOM 468 NE ARG A 33 2.043 14.469 -0.030 1.00 0.00 N ATOM 469 CZ ARG A 33 1.817 14.994 -1.230 1.00 0.00 C ATOM 470 NH1 ARG A 33 0.689 14.727 -1.872 1.00 0.00 N ATOM 471 NH2 ARG A 33 2.722 15.788 -1.788 1.00 0.00 N ATOM 0 H ARG A 33 1.221 9.347 0.461 1.00 0.00 H new ATOM 0 HA ARG A 33 3.230 10.672 -0.899 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.055 11.059 1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.173 12.200 1.155 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.415 12.102 -0.864 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.329 11.599 0.416 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.084 13.922 0.460 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.261 13.655 1.731 1.00 0.00 H new ATOM 0 HE ARG A 33 2.921 14.695 0.438 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.009 14.117 -1.445 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.518 15.131 -2.793 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.591 15.995 -1.296 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.549 16.191 -2.709 1.00 0.00 H new ATOM 485 N ILE A 34 4.309 9.262 1.893 1.00 0.00 N ATOM 486 CA ILE A 34 5.509 8.822 2.593 1.00 0.00 C ATOM 487 C ILE A 34 6.393 7.973 1.686 1.00 0.00 C ATOM 488 O ILE A 34 7.583 7.793 1.951 1.00 0.00 O ATOM 489 CB ILE A 34 5.160 8.012 3.855 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.523 6.675 3.471 1.00 0.00 C ATOM 491 CG2 ILE A 34 4.228 8.810 4.755 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.807 5.564 4.457 1.00 0.00 C ATOM 0 H ILE A 34 3.435 9.019 2.360 1.00 0.00 H new ATOM 0 HA ILE A 34 6.051 9.721 2.887 1.00 0.00 H new ATOM 0 HB ILE A 34 6.079 7.810 4.404 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.444 6.807 3.386 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.886 6.378 2.487 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.990 8.224 5.643 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.716 9.738 5.052 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.309 9.040 4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.324 4.647 4.120 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.883 5.404 4.525 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.419 5.840 5.437 1.00 0.00 H new ATOM 504 N HIS A 35 5.805 7.453 0.613 1.00 0.00 N ATOM 505 CA HIS A 35 6.541 6.624 -0.336 1.00 0.00 C ATOM 506 C HIS A 35 7.088 7.467 -1.484 1.00 0.00 C ATOM 507 O HIS A 35 8.066 7.093 -2.132 1.00 0.00 O ATOM 508 CB HIS A 35 5.639 5.518 -0.885 1.00 0.00 C ATOM 509 CG HIS A 35 5.342 4.439 0.111 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.319 3.639 0.666 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.171 4.030 0.650 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.760 2.784 1.504 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.457 3.000 1.513 1.00 0.00 N ATOM 0 H HIS A 35 4.822 7.591 0.379 1.00 0.00 H new ATOM 0 HA HIS A 35 7.381 6.170 0.190 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.701 5.959 -1.222 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.114 5.073 -1.760 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.193 4.437 0.441 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.280 2.036 2.083 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.774 2.486 2.070 1.00 0.00 H new ATOM 521 N THR A 36 6.449 8.607 -1.732 1.00 0.00 N ATOM 522 CA THR A 36 6.870 9.502 -2.802 1.00 0.00 C ATOM 523 C THR A 36 7.439 10.800 -2.242 1.00 0.00 C ATOM 524 O THR A 36 6.819 11.450 -1.402 1.00 0.00 O ATOM 525 CB THR A 36 5.702 9.833 -3.749 1.00 0.00 C ATOM 526 OG1 THR A 36 4.564 10.260 -2.992 1.00 0.00 O ATOM 527 CG2 THR A 36 5.330 8.624 -4.594 1.00 0.00 C ATOM 0 H THR A 36 5.638 8.932 -1.206 1.00 0.00 H new ATOM 0 HA THR A 36 7.646 8.981 -3.362 1.00 0.00 H new ATOM 0 HB THR A 36 6.019 10.637 -4.413 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.826 10.470 -3.601 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.503 8.883 -5.255 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.189 8.319 -5.191 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.031 7.803 -3.943 1.00 0.00 H new