USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 21:sc= -0.313 USER MOD Set 1.2: A 18 CYS SG : rot -44:sc= -0.107 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.09 X(o=-7.3,f=-7.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.79! C(o=-7.3!,f=-11!) USER MOD Set 2.1: A 14 LYS NZ :NH3+ -135:sc= -0.0807 (180deg=-0.621) USER MOD Set 2.2: A 16 ASN : amide:sc= 0 X(o=-0.081,f=-0.075) USER MOD Set 3.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 25 ASN : amide:sc= -0.837 X(o=-0.84,f=-0.61) 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= -0.194 X(o=-0.19,f=-0.62) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.15 K(o=-1.1,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.464 -4.726 -2.357 1.00 0.00 N ATOM 146 CA TYR A 13 -10.693 -3.614 -1.814 1.00 0.00 C ATOM 147 C TYR A 13 -10.056 -2.796 -2.933 1.00 0.00 C ATOM 148 O TYR A 13 -9.385 -3.339 -3.812 1.00 0.00 O ATOM 149 CB TYR A 13 -9.611 -4.131 -0.865 1.00 0.00 C ATOM 150 CG TYR A 13 -10.119 -5.139 0.141 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.675 -4.727 1.346 1.00 0.00 C ATOM 152 CD2 TYR A 13 -10.043 -6.503 -0.113 1.00 0.00 C ATOM 153 CE1 TYR A 13 -11.140 -5.644 2.269 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.507 -7.427 0.803 1.00 0.00 C ATOM 155 CZ TYR A 13 -11.054 -6.993 1.993 1.00 0.00 C ATOM 156 OH TYR A 13 -11.516 -7.910 2.908 1.00 0.00 O ATOM 0 HA TYR A 13 -11.374 -2.969 -1.259 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.813 -4.586 -1.451 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.174 -3.287 -0.332 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.745 -3.672 1.565 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.614 -6.847 -1.043 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.568 -5.307 3.201 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.442 -8.484 0.589 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.382 -8.816 2.559 1.00 0.00 H new ATOM 166 N LYS A 14 -10.269 -1.485 -2.894 1.00 0.00 N ATOM 167 CA LYS A 14 -9.715 -0.589 -3.902 1.00 0.00 C ATOM 168 C LYS A 14 -8.937 0.549 -3.249 1.00 0.00 C ATOM 169 O LYS A 14 -9.287 1.010 -2.162 1.00 0.00 O ATOM 170 CB LYS A 14 -10.833 -0.020 -4.779 1.00 0.00 C ATOM 171 CG LYS A 14 -10.330 0.851 -5.916 1.00 0.00 C ATOM 172 CD LYS A 14 -11.337 1.929 -6.281 1.00 0.00 C ATOM 173 CE LYS A 14 -11.108 3.200 -5.478 1.00 0.00 C ATOM 174 NZ LYS A 14 -11.842 3.179 -4.183 1.00 0.00 N ATOM 0 H LYS A 14 -10.822 -1.019 -2.174 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.030 -1.163 -4.526 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.413 -0.844 -5.193 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.510 0.565 -4.156 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.386 1.315 -5.630 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.128 0.230 -6.789 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.264 2.152 -7.345 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.347 1.561 -6.101 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.042 3.323 -5.289 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.429 4.062 -6.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.312 4.095 -4.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.556 2.423 -4.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.172 3.005 -3.407 1.00 0.00 H new ATOM 188 N CYS A 15 -7.882 1.000 -3.920 1.00 0.00 N ATOM 189 CA CYS A 15 -7.055 2.085 -3.406 1.00 0.00 C ATOM 190 C CYS A 15 -7.656 3.442 -3.763 1.00 0.00 C ATOM 191 O CYS A 15 -7.790 3.783 -4.937 1.00 0.00 O ATOM 192 CB CYS A 15 -5.635 1.981 -3.966 1.00 0.00 C ATOM 193 SG CYS A 15 -4.422 3.045 -3.119 1.00 0.00 S ATOM 0 H CYS A 15 -7.580 0.630 -4.821 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.018 1.997 -2.320 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.304 0.945 -3.897 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.653 2.240 -5.025 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.869 3.358 -1.939 1.00 0.00 H new ATOM 198 N ASN A 16 -8.014 4.211 -2.740 1.00 0.00 N ATOM 199 CA ASN A 16 -8.601 5.530 -2.944 1.00 0.00 C ATOM 200 C ASN A 16 -7.549 6.523 -3.431 1.00 0.00 C ATOM 201 O ASN A 16 -7.872 7.654 -3.795 1.00 0.00 O ATOM 202 CB ASN A 16 -9.235 6.036 -1.647 1.00 0.00 C ATOM 203 CG ASN A 16 -10.476 5.254 -1.267 1.00 0.00 C ATOM 204 OD1 ASN A 16 -10.451 4.435 -0.347 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.572 5.502 -1.974 1.00 0.00 N ATOM 0 H ASN A 16 -7.908 3.943 -1.761 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.374 5.442 -3.707 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.506 5.970 -0.840 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.493 7.089 -1.758 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.438 5.006 -1.763 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.548 6.189 -2.728 1.00 0.00 H new ATOM 212 N GLU A 17 -6.292 6.092 -3.434 1.00 0.00 N ATOM 213 CA GLU A 17 -5.194 6.944 -3.875 1.00 0.00 C ATOM 214 C GLU A 17 -5.031 6.879 -5.391 1.00 0.00 C ATOM 215 O GLU A 17 -5.018 7.906 -6.070 1.00 0.00 O ATOM 216 CB GLU A 17 -3.889 6.527 -3.193 1.00 0.00 C ATOM 217 CG GLU A 17 -3.943 6.609 -1.676 1.00 0.00 C ATOM 218 CD GLU A 17 -4.967 5.665 -1.077 1.00 0.00 C ATOM 219 OE1 GLU A 17 -6.140 6.070 -0.939 1.00 0.00 O ATOM 220 OE2 GLU A 17 -4.594 4.520 -0.745 1.00 0.00 O ATOM 0 H GLU A 17 -6.009 5.159 -3.136 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.430 7.971 -3.595 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.646 5.505 -3.485 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.080 7.162 -3.555 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -2.959 6.378 -1.268 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.179 7.631 -1.379 1.00 0.00 H new ATOM 227 N CYS A 18 -4.906 5.664 -5.915 1.00 0.00 N ATOM 228 CA CYS A 18 -4.742 5.463 -7.350 1.00 0.00 C ATOM 229 C CYS A 18 -5.972 4.786 -7.948 1.00 0.00 C ATOM 230 O CYS A 18 -6.469 5.193 -8.997 1.00 0.00 O ATOM 231 CB CYS A 18 -3.496 4.621 -7.629 1.00 0.00 C ATOM 232 SG CYS A 18 -3.479 3.012 -6.774 1.00 0.00 S ATOM 0 H CYS A 18 -4.915 4.804 -5.367 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.624 6.440 -7.818 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.419 4.451 -8.703 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.614 5.188 -7.332 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.862 3.171 -5.542 1.00 0.00 H new ATOM 237 N GLY A 19 -6.457 3.748 -7.272 1.00 0.00 N ATOM 238 CA GLY A 19 -7.624 3.031 -7.751 1.00 0.00 C ATOM 239 C GLY A 19 -7.337 1.566 -8.012 1.00 0.00 C ATOM 240 O GLY A 19 -8.107 0.885 -8.690 1.00 0.00 O ATOM 0 H GLY A 19 -6.062 3.391 -6.402 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.425 3.116 -7.017 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.982 3.497 -8.669 1.00 0.00 H new ATOM 244 N LYS A 20 -6.224 1.078 -7.476 1.00 0.00 N ATOM 245 CA LYS A 20 -5.835 -0.316 -7.654 1.00 0.00 C ATOM 246 C LYS A 20 -6.653 -1.230 -6.747 1.00 0.00 C ATOM 247 O LYS A 20 -6.931 -0.892 -5.597 1.00 0.00 O ATOM 248 CB LYS A 20 -4.343 -0.493 -7.361 1.00 0.00 C ATOM 249 CG LYS A 20 -3.695 -1.611 -8.159 1.00 0.00 C ATOM 250 CD LYS A 20 -2.207 -1.713 -7.869 1.00 0.00 C ATOM 251 CE LYS A 20 -1.562 -2.843 -8.656 1.00 0.00 C ATOM 252 NZ LYS A 20 -0.084 -2.680 -8.750 1.00 0.00 N ATOM 0 H LYS A 20 -5.574 1.628 -6.914 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.031 -0.591 -8.690 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.826 0.442 -7.576 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.211 -0.693 -6.298 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.179 -2.558 -7.920 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.848 -1.435 -9.224 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.721 -0.770 -8.120 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.054 -1.877 -6.802 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.793 -3.796 -8.179 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.988 -2.877 -9.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.318 -3.470 -9.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.137 -1.783 -9.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.326 -2.673 -7.794 1.00 0.00 H new ATOM 266 N VAL A 21 -7.035 -2.389 -7.273 1.00 0.00 N ATOM 267 CA VAL A 21 -7.820 -3.353 -6.510 1.00 0.00 C ATOM 268 C VAL A 21 -6.992 -4.585 -6.165 1.00 0.00 C ATOM 269 O VAL A 21 -6.209 -5.069 -6.982 1.00 0.00 O ATOM 270 CB VAL A 21 -9.077 -3.793 -7.284 1.00 0.00 C ATOM 271 CG1 VAL A 21 -9.972 -4.652 -6.405 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.833 -2.579 -7.804 1.00 0.00 C ATOM 0 H VAL A 21 -6.814 -2.684 -8.224 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.126 -2.854 -5.590 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.765 -4.393 -8.139 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.855 -4.953 -6.969 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.425 -5.539 -6.086 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.279 -4.080 -5.529 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.718 -2.907 -8.348 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.135 -1.952 -6.965 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.188 -2.007 -8.471 1.00 0.00 H new ATOM 282 N PHE A 22 -7.170 -5.090 -4.948 1.00 0.00 N ATOM 283 CA PHE A 22 -6.438 -6.267 -4.494 1.00 0.00 C ATOM 284 C PHE A 22 -7.387 -7.294 -3.883 1.00 0.00 C ATOM 285 O PHE A 22 -8.127 -6.994 -2.945 1.00 0.00 O ATOM 286 CB PHE A 22 -5.373 -5.868 -3.471 1.00 0.00 C ATOM 287 CG PHE A 22 -4.581 -4.656 -3.871 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.182 -3.409 -3.930 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.237 -4.764 -4.189 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.456 -2.292 -4.299 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.506 -3.650 -4.558 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.116 -2.412 -4.612 1.00 0.00 C ATOM 0 H PHE A 22 -7.815 -4.703 -4.259 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.950 -6.717 -5.359 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.855 -5.677 -2.512 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.691 -6.705 -3.323 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.229 -3.309 -3.685 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.755 -5.729 -4.148 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.936 -1.326 -4.343 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.459 -3.748 -4.804 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.547 -1.540 -4.898 1.00 0.00 H new ATOM 302 N THR A 23 -7.360 -8.509 -4.422 1.00 0.00 N ATOM 303 CA THR A 23 -8.218 -9.581 -3.932 1.00 0.00 C ATOM 304 C THR A 23 -8.154 -9.686 -2.413 1.00 0.00 C ATOM 305 O THR A 23 -9.152 -9.992 -1.761 1.00 0.00 O ATOM 306 CB THR A 23 -7.826 -10.939 -4.546 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.408 -11.124 -4.461 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.267 -11.023 -5.999 1.00 0.00 C ATOM 0 H THR A 23 -6.753 -8.775 -5.198 1.00 0.00 H new ATOM 0 HA THR A 23 -9.236 -9.334 -4.234 1.00 0.00 H new ATOM 0 HB THR A 23 -8.329 -11.726 -3.984 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.167 -11.990 -4.852 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.979 -11.990 -6.411 1.00 0.00 H new ATOM 0 HG22 THR A 23 -9.350 -10.911 -6.058 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.788 -10.228 -6.571 1.00 0.00 H new ATOM 316 N GLN A 24 -6.974 -9.430 -1.856 1.00 0.00 N ATOM 317 CA GLN A 24 -6.782 -9.496 -0.412 1.00 0.00 C ATOM 318 C GLN A 24 -6.383 -8.134 0.147 1.00 0.00 C ATOM 319 O GLN A 24 -5.513 -7.458 -0.401 1.00 0.00 O ATOM 320 CB GLN A 24 -5.714 -10.535 -0.065 1.00 0.00 C ATOM 321 CG GLN A 24 -6.071 -11.945 -0.509 1.00 0.00 C ATOM 322 CD GLN A 24 -7.413 -12.403 0.027 1.00 0.00 C ATOM 323 OE1 GLN A 24 -7.793 -12.070 1.149 1.00 0.00 O ATOM 324 NE2 GLN A 24 -8.139 -13.173 -0.776 1.00 0.00 N ATOM 0 H GLN A 24 -6.138 -9.175 -2.382 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.728 -9.792 0.042 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.772 -10.244 -0.529 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.553 -10.532 1.013 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.086 -11.986 -1.598 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.296 -12.634 -0.174 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.785 -13.425 -1.699 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.051 -13.513 -0.470 1.00 0.00 H new ATOM 333 N ASN A 25 -7.025 -7.737 1.241 1.00 0.00 N ATOM 334 CA ASN A 25 -6.737 -6.455 1.873 1.00 0.00 C ATOM 335 C ASN A 25 -5.252 -6.331 2.201 1.00 0.00 C ATOM 336 O ASN A 25 -4.642 -5.285 1.978 1.00 0.00 O ATOM 337 CB ASN A 25 -7.568 -6.294 3.148 1.00 0.00 C ATOM 338 CG ASN A 25 -7.359 -7.437 4.122 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.489 -7.377 4.991 1.00 0.00 O ATOM 340 ND2 ASN A 25 -8.159 -8.488 3.981 1.00 0.00 N ATOM 0 H ASN A 25 -7.748 -8.285 1.708 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.003 -5.664 1.171 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.305 -5.354 3.633 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.624 -6.233 2.885 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.066 -9.288 4.607 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.867 -8.495 3.247 1.00 0.00 H new ATOM 347 N SER A 26 -4.677 -7.406 2.731 1.00 0.00 N ATOM 348 CA SER A 26 -3.265 -7.417 3.092 1.00 0.00 C ATOM 349 C SER A 26 -2.406 -6.893 1.945 1.00 0.00 C ATOM 350 O SER A 26 -1.494 -6.092 2.152 1.00 0.00 O ATOM 351 CB SER A 26 -2.824 -8.833 3.469 1.00 0.00 C ATOM 352 OG SER A 26 -3.324 -9.200 4.743 1.00 0.00 O ATOM 0 H SER A 26 -5.168 -8.280 2.920 1.00 0.00 H new ATOM 0 HA SER A 26 -3.131 -6.761 3.952 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.178 -9.540 2.718 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.735 -8.890 3.472 1.00 0.00 H new ATOM 0 HG SER A 26 -3.030 -10.109 4.960 1.00 0.00 H new ATOM 358 N HIS A 27 -2.705 -7.351 0.733 1.00 0.00 N ATOM 359 CA HIS A 27 -1.962 -6.929 -0.449 1.00 0.00 C ATOM 360 C HIS A 27 -2.119 -5.430 -0.683 1.00 0.00 C ATOM 361 O HIS A 27 -1.216 -4.774 -1.204 1.00 0.00 O ATOM 362 CB HIS A 27 -2.438 -7.702 -1.679 1.00 0.00 C ATOM 363 CG HIS A 27 -1.984 -9.130 -1.702 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.392 -9.713 -2.802 1.00 0.00 N ATOM 365 CD2 HIS A 27 -2.037 -10.091 -0.751 1.00 0.00 C ATOM 366 CE1 HIS A 27 -1.102 -10.973 -2.527 1.00 0.00 C ATOM 367 NE2 HIS A 27 -1.483 -11.227 -1.288 1.00 0.00 N ATOM 0 H HIS A 27 -3.457 -8.014 0.544 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.907 -7.144 -0.280 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.527 -7.675 -1.716 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.076 -7.200 -2.576 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.440 -9.984 0.245 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.633 -11.675 -3.201 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.382 -12.121 -0.808 1.00 0.00 H new ATOM 375 N LEU A 28 -3.271 -4.894 -0.296 1.00 0.00 N ATOM 376 CA LEU A 28 -3.548 -3.471 -0.465 1.00 0.00 C ATOM 377 C LEU A 28 -2.846 -2.649 0.611 1.00 0.00 C ATOM 378 O LEU A 28 -2.058 -1.754 0.307 1.00 0.00 O ATOM 379 CB LEU A 28 -5.055 -3.215 -0.416 1.00 0.00 C ATOM 380 CG LEU A 28 -5.484 -1.754 -0.271 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.079 -0.955 -1.500 1.00 0.00 C ATOM 382 CD2 LEU A 28 -6.985 -1.659 -0.041 1.00 0.00 C ATOM 0 H LEU A 28 -4.028 -5.423 0.137 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.165 -3.165 -1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.501 -3.615 -1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.472 -3.780 0.418 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.977 -1.330 0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.392 0.082 -1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.996 -0.995 -1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.558 -1.378 -2.383 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.272 -0.612 0.060 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.511 -2.100 -0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.248 -2.197 0.870 1.00 0.00 H new ATOM 394 N ALA A 29 -3.136 -2.961 1.870 1.00 0.00 N ATOM 395 CA ALA A 29 -2.529 -2.254 2.991 1.00 0.00 C ATOM 396 C ALA A 29 -1.038 -2.034 2.760 1.00 0.00 C ATOM 397 O ALA A 29 -0.510 -0.956 3.034 1.00 0.00 O ATOM 398 CB ALA A 29 -2.757 -3.022 4.285 1.00 0.00 C ATOM 0 H ALA A 29 -3.787 -3.698 2.139 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.005 -1.277 3.072 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.298 -2.483 5.114 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.827 -3.122 4.465 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.309 -4.012 4.204 1.00 0.00 H new ATOM 404 N ARG A 30 -0.365 -3.062 2.255 1.00 0.00 N ATOM 405 CA ARG A 30 1.066 -2.982 1.988 1.00 0.00 C ATOM 406 C ARG A 30 1.345 -2.096 0.777 1.00 0.00 C ATOM 407 O ARG A 30 2.378 -1.430 0.707 1.00 0.00 O ATOM 408 CB ARG A 30 1.643 -4.379 1.755 1.00 0.00 C ATOM 409 CG ARG A 30 1.056 -5.086 0.544 1.00 0.00 C ATOM 410 CD ARG A 30 1.546 -6.522 0.445 1.00 0.00 C ATOM 411 NE ARG A 30 1.343 -7.079 -0.889 1.00 0.00 N ATOM 412 CZ ARG A 30 1.438 -8.375 -1.167 1.00 0.00 C ATOM 413 NH1 ARG A 30 1.731 -9.242 -0.208 1.00 0.00 N ATOM 414 NH2 ARG A 30 1.240 -8.805 -2.407 1.00 0.00 N ATOM 0 H ARG A 30 -0.788 -3.961 2.022 1.00 0.00 H new ATOM 0 HA ARG A 30 1.548 -2.539 2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.723 -4.301 1.631 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.467 -4.988 2.642 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.032 -5.075 0.607 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.328 -4.544 -0.362 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.606 -6.561 0.697 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.021 -7.135 1.178 1.00 0.00 H new ATOM 0 HE ARG A 30 1.116 -6.438 -1.649 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.884 -8.915 0.746 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.803 -10.236 -0.424 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.015 -8.141 -3.147 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.313 -9.800 -2.620 1.00 0.00 H new ATOM 428 N HIS A 31 0.417 -2.094 -0.174 1.00 0.00 N ATOM 429 CA HIS A 31 0.562 -1.291 -1.383 1.00 0.00 C ATOM 430 C HIS A 31 0.389 0.193 -1.072 1.00 0.00 C ATOM 431 O HIS A 31 1.240 1.013 -1.418 1.00 0.00 O ATOM 432 CB HIS A 31 -0.457 -1.726 -2.436 1.00 0.00 C ATOM 433 CG HIS A 31 -0.886 -0.618 -3.348 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.208 -0.289 -4.502 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.933 0.236 -3.270 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.819 0.722 -5.095 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.868 1.059 -4.368 1.00 0.00 N ATOM 0 H HIS A 31 -0.444 -2.640 -0.131 1.00 0.00 H new ATOM 0 HA HIS A 31 1.567 -1.448 -1.776 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.029 -2.532 -3.033 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.335 -2.133 -1.934 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.680 0.265 -2.490 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.512 1.192 -6.017 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.524 1.809 -4.586 1.00 0.00 H new ATOM 445 N ARG A 32 -0.719 0.531 -0.420 1.00 0.00 N ATOM 446 CA ARG A 32 -1.005 1.916 -0.066 1.00 0.00 C ATOM 447 C ARG A 32 0.268 2.641 0.362 1.00 0.00 C ATOM 448 O ARG A 32 0.369 3.861 0.243 1.00 0.00 O ATOM 449 CB ARG A 32 -2.040 1.973 1.059 1.00 0.00 C ATOM 450 CG ARG A 32 -3.410 1.456 0.652 1.00 0.00 C ATOM 451 CD ARG A 32 -4.266 1.131 1.866 1.00 0.00 C ATOM 452 NE ARG A 32 -5.690 1.321 1.599 1.00 0.00 N ATOM 453 CZ ARG A 32 -6.600 1.489 2.552 1.00 0.00 C ATOM 454 NH1 ARG A 32 -6.238 1.491 3.827 1.00 0.00 N ATOM 455 NH2 ARG A 32 -7.876 1.655 2.229 1.00 0.00 N ATOM 0 H ARG A 32 -1.433 -0.135 -0.126 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.408 2.415 -0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.677 1.389 1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.137 3.004 1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.915 2.203 0.039 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.295 0.564 0.037 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.089 0.099 2.169 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.966 1.764 2.701 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.002 1.325 0.628 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.258 1.363 4.079 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.939 1.620 4.556 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.158 1.654 1.249 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.575 1.784 2.961 1.00 0.00 H new ATOM 469 N GLY A 33 1.237 1.880 0.862 1.00 0.00 N ATOM 470 CA GLY A 33 2.489 2.468 1.301 1.00 0.00 C ATOM 471 C GLY A 33 3.165 3.275 0.210 1.00 0.00 C ATOM 472 O GLY A 33 3.643 4.383 0.455 1.00 0.00 O ATOM 0 H GLY A 33 1.177 0.868 0.971 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.303 3.111 2.162 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.161 1.677 1.633 1.00 0.00 H new ATOM 476 N ILE A 34 3.206 2.719 -0.996 1.00 0.00 N ATOM 477 CA ILE A 34 3.828 3.395 -2.127 1.00 0.00 C ATOM 478 C ILE A 34 3.319 4.826 -2.261 1.00 0.00 C ATOM 479 O ILE A 34 3.960 5.669 -2.889 1.00 0.00 O ATOM 480 CB ILE A 34 3.567 2.644 -3.446 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.087 2.733 -3.824 1.00 0.00 C ATOM 482 CG2 ILE A 34 4.000 1.190 -3.322 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.843 2.717 -5.317 1.00 0.00 C ATOM 0 H ILE A 34 2.816 1.802 -1.215 1.00 0.00 H new ATOM 0 HA ILE A 34 4.901 3.410 -1.933 1.00 0.00 H new ATOM 0 HB ILE A 34 4.154 3.112 -4.236 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.553 1.899 -3.368 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.668 3.648 -3.405 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.809 0.672 -4.262 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.065 1.146 -3.093 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.436 0.709 -2.522 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.773 2.783 -5.511 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.348 3.566 -5.777 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.232 1.790 -5.739 1.00 0.00 H new ATOM 495 N HIS A 35 2.161 5.094 -1.665 1.00 0.00 N ATOM 496 CA HIS A 35 1.566 6.425 -1.715 1.00 0.00 C ATOM 497 C HIS A 35 2.078 7.293 -0.569 1.00 0.00 C ATOM 498 O HIS A 35 2.661 8.354 -0.792 1.00 0.00 O ATOM 499 CB HIS A 35 0.041 6.327 -1.654 1.00 0.00 C ATOM 500 CG HIS A 35 -0.573 5.767 -2.900 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.282 6.242 -4.162 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.467 4.765 -3.074 1.00 0.00 C ATOM 503 CE1 HIS A 35 -0.971 5.557 -5.057 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.698 4.655 -4.423 1.00 0.00 N ATOM 0 H HIS A 35 1.617 4.408 -1.142 1.00 0.00 H new ATOM 0 HA HIS A 35 1.856 6.890 -2.657 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.241 5.702 -0.807 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.372 7.319 -1.469 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.915 4.164 -2.296 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.944 5.709 -6.126 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.329 3.985 -4.864 1.00 0.00 H new