USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 172 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 -169:sc= 0.163 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.687 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.0326 K(o=-0.49,f=-5.3!) USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 32 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 11 LYS NZ :NH3+ -114:sc= -0.46 (180deg=-1.04) USER MOD Single : A 19 GLN : amide:sc= -2.75! C(o=-2.7!,f=-7.5!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0029 X(o=-0.0029,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.267 -10.660 0.790 1.00 0.00 N ATOM 103 CA LYS A 11 -5.699 -9.343 0.339 1.00 0.00 C ATOM 104 C LYS A 11 -5.111 -9.017 -1.031 1.00 0.00 C ATOM 105 O LYS A 11 -3.997 -9.419 -1.367 1.00 0.00 O ATOM 106 CB LYS A 11 -5.284 -8.273 1.351 1.00 0.00 C ATOM 107 CG LYS A 11 -6.297 -8.062 2.463 1.00 0.00 C ATOM 108 CD LYS A 11 -6.190 -9.141 3.527 1.00 0.00 C ATOM 109 CE LYS A 11 -6.723 -8.658 4.867 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.940 -7.506 5.393 1.00 0.00 N ATOM 0 HA LYS A 11 -6.786 -9.354 0.256 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.327 -8.553 1.791 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.130 -7.330 0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.140 -7.084 2.918 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.303 -8.061 2.044 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.746 -10.023 3.210 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.149 -9.444 3.636 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.768 -8.368 4.759 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.692 -9.476 5.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.443 -7.792 6.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.246 -7.203 4.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.584 -6.717 5.607 1.00 0.00 H new ATOM 124 N PRO A 12 -5.876 -8.270 -1.841 1.00 0.00 N ATOM 125 CA PRO A 12 -5.450 -7.872 -3.186 1.00 0.00 C ATOM 126 C PRO A 12 -4.315 -6.854 -3.157 1.00 0.00 C ATOM 127 O PRO A 12 -3.547 -6.738 -4.113 1.00 0.00 O ATOM 128 CB PRO A 12 -6.712 -7.248 -3.788 1.00 0.00 C ATOM 129 CG PRO A 12 -7.499 -6.779 -2.613 1.00 0.00 C ATOM 130 CD PRO A 12 -7.214 -7.756 -1.506 1.00 0.00 C ATOM 0 HA PRO A 12 -5.061 -8.716 -3.756 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.466 -6.422 -4.455 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.272 -7.976 -4.375 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.207 -5.769 -2.326 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.564 -6.750 -2.843 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.226 -7.272 -0.530 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.955 -8.555 -1.474 1.00 0.00 H new ATOM 138 N PHE A 13 -4.213 -6.119 -2.055 1.00 0.00 N ATOM 139 CA PHE A 13 -3.171 -5.110 -1.902 1.00 0.00 C ATOM 140 C PHE A 13 -2.153 -5.535 -0.848 1.00 0.00 C ATOM 141 O PHE A 13 -2.473 -5.625 0.337 1.00 0.00 O ATOM 142 CB PHE A 13 -3.788 -3.763 -1.518 1.00 0.00 C ATOM 143 CG PHE A 13 -4.942 -3.362 -2.391 1.00 0.00 C ATOM 144 CD1 PHE A 13 -4.723 -2.740 -3.610 1.00 0.00 C ATOM 145 CD2 PHE A 13 -6.247 -3.606 -1.993 1.00 0.00 C ATOM 146 CE1 PHE A 13 -5.783 -2.369 -4.416 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.311 -3.238 -2.795 1.00 0.00 C ATOM 148 CZ PHE A 13 -7.078 -2.618 -4.008 1.00 0.00 C ATOM 0 H PHE A 13 -4.839 -6.203 -1.254 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.657 -5.007 -2.858 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.125 -3.809 -0.482 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.019 -2.992 -1.569 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.712 -2.543 -3.934 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.435 -4.089 -1.046 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.598 -1.885 -5.364 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.323 -3.435 -2.474 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.908 -2.329 -4.636 1.00 0.00 H new ATOM 158 N GLU A 14 -0.926 -5.795 -1.289 1.00 0.00 N ATOM 159 CA GLU A 14 0.138 -6.212 -0.384 1.00 0.00 C ATOM 160 C GLU A 14 1.392 -5.367 -0.593 1.00 0.00 C ATOM 161 O GLU A 14 1.833 -5.160 -1.724 1.00 0.00 O ATOM 162 CB GLU A 14 0.466 -7.691 -0.594 1.00 0.00 C ATOM 163 CG GLU A 14 1.462 -8.243 0.413 1.00 0.00 C ATOM 164 CD GLU A 14 1.849 -9.680 0.123 1.00 0.00 C ATOM 165 OE1 GLU A 14 2.330 -9.951 -0.998 1.00 0.00 O ATOM 166 OE2 GLU A 14 1.672 -10.533 1.017 1.00 0.00 O ATOM 0 H GLU A 14 -0.645 -5.724 -2.267 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.212 -6.066 0.638 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.455 -8.271 -0.536 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.865 -7.827 -1.599 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.358 -7.622 0.410 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.034 -8.181 1.413 1.00 0.00 H new ATOM 173 N CYS A 15 1.961 -4.882 0.505 1.00 0.00 N ATOM 174 CA CYS A 15 3.163 -4.059 0.444 1.00 0.00 C ATOM 175 C CYS A 15 4.256 -4.752 -0.364 1.00 0.00 C ATOM 176 O CYS A 15 4.057 -5.850 -0.885 1.00 0.00 O ATOM 177 CB CYS A 15 3.671 -3.756 1.855 1.00 0.00 C ATOM 178 SG CYS A 15 4.535 -2.160 2.008 1.00 0.00 S ATOM 0 H CYS A 15 1.609 -5.045 1.448 1.00 0.00 H new ATOM 0 HA CYS A 15 2.907 -3.123 -0.052 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.826 -3.767 2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.346 -4.554 2.166 1.00 0.00 H new ATOM 0 HG CYS A 15 5.119 -2.092 3.167 1.00 0.00 H new ATOM 183 N SER A 16 5.412 -4.104 -0.464 1.00 0.00 N ATOM 184 CA SER A 16 6.536 -4.655 -1.211 1.00 0.00 C ATOM 185 C SER A 16 7.766 -4.793 -0.319 1.00 0.00 C ATOM 186 O SER A 16 8.605 -5.669 -0.531 1.00 0.00 O ATOM 187 CB SER A 16 6.862 -3.767 -2.413 1.00 0.00 C ATOM 188 OG SER A 16 5.732 -3.615 -3.256 1.00 0.00 O ATOM 0 H SER A 16 5.595 -3.196 -0.037 1.00 0.00 H new ATOM 0 HA SER A 16 6.253 -5.646 -1.566 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.196 -2.789 -2.067 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.686 -4.203 -2.978 1.00 0.00 H new ATOM 0 HG SER A 16 5.966 -3.042 -4.016 1.00 0.00 H new ATOM 194 N GLU A 17 7.866 -3.922 0.680 1.00 0.00 N ATOM 195 CA GLU A 17 8.994 -3.946 1.604 1.00 0.00 C ATOM 196 C GLU A 17 8.725 -4.900 2.765 1.00 0.00 C ATOM 197 O GLU A 17 9.451 -5.875 2.963 1.00 0.00 O ATOM 198 CB GLU A 17 9.273 -2.540 2.139 1.00 0.00 C ATOM 199 CG GLU A 17 9.998 -1.645 1.148 1.00 0.00 C ATOM 200 CD GLU A 17 11.188 -2.330 0.505 1.00 0.00 C ATOM 201 OE1 GLU A 17 11.870 -3.112 1.199 1.00 0.00 O ATOM 202 OE2 GLU A 17 11.437 -2.084 -0.694 1.00 0.00 O ATOM 0 H GLU A 17 7.180 -3.191 0.870 1.00 0.00 H new ATOM 0 HA GLU A 17 9.870 -4.300 1.060 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.328 -2.071 2.415 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.868 -2.618 3.049 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.301 -1.330 0.371 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.335 -0.743 1.658 1.00 0.00 H new ATOM 209 N CYS A 18 7.678 -4.610 3.531 1.00 0.00 N ATOM 210 CA CYS A 18 7.313 -5.440 4.673 1.00 0.00 C ATOM 211 C CYS A 18 6.309 -6.514 4.266 1.00 0.00 C ATOM 212 O CYS A 18 6.094 -7.483 4.994 1.00 0.00 O ATOM 213 CB CYS A 18 6.726 -4.575 5.791 1.00 0.00 C ATOM 214 SG CYS A 18 5.204 -3.690 5.324 1.00 0.00 S ATOM 0 H CYS A 18 7.068 -3.807 3.381 1.00 0.00 H new ATOM 0 HA CYS A 18 8.215 -5.931 5.037 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.516 -5.208 6.653 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.475 -3.848 6.105 1.00 0.00 H new ATOM 0 HG CYS A 18 4.783 -2.988 6.334 1.00 0.00 H new ATOM 219 N GLN A 19 5.699 -6.335 3.099 1.00 0.00 N ATOM 220 CA GLN A 19 4.718 -7.289 2.596 1.00 0.00 C ATOM 221 C GLN A 19 3.516 -7.378 3.531 1.00 0.00 C ATOM 222 O GLN A 19 3.139 -8.464 3.972 1.00 0.00 O ATOM 223 CB GLN A 19 5.356 -8.670 2.432 1.00 0.00 C ATOM 224 CG GLN A 19 6.307 -8.764 1.250 1.00 0.00 C ATOM 225 CD GLN A 19 5.590 -8.694 -0.084 1.00 0.00 C ATOM 226 OE1 GLN A 19 4.361 -8.738 -0.144 1.00 0.00 O ATOM 227 NE2 GLN A 19 6.356 -8.584 -1.163 1.00 0.00 N ATOM 0 H GLN A 19 5.867 -5.538 2.484 1.00 0.00 H new ATOM 0 HA GLN A 19 4.373 -6.939 1.623 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.897 -8.922 3.344 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.568 -9.414 2.314 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.035 -7.955 1.309 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.864 -9.699 1.310 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.371 -8.551 -1.067 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.929 -8.532 -2.088 1.00 0.00 H new ATOM 236 N LYS A 20 2.919 -6.230 3.830 1.00 0.00 N ATOM 237 CA LYS A 20 1.759 -6.177 4.712 1.00 0.00 C ATOM 238 C LYS A 20 0.465 -6.310 3.917 1.00 0.00 C ATOM 239 O LYS A 20 0.425 -6.014 2.723 1.00 0.00 O ATOM 240 CB LYS A 20 1.753 -4.866 5.502 1.00 0.00 C ATOM 241 CG LYS A 20 1.100 -4.983 6.868 1.00 0.00 C ATOM 242 CD LYS A 20 2.112 -5.349 7.940 1.00 0.00 C ATOM 243 CE LYS A 20 2.261 -6.857 8.075 1.00 0.00 C ATOM 244 NZ LYS A 20 2.655 -7.254 9.455 1.00 0.00 N ATOM 0 H LYS A 20 3.219 -5.323 3.474 1.00 0.00 H new ATOM 0 HA LYS A 20 1.824 -7.013 5.408 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.780 -4.522 5.628 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.231 -4.105 4.923 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.621 -4.038 7.126 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.315 -5.739 6.834 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.078 -4.907 7.696 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.801 -4.926 8.895 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.320 -7.340 7.813 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.010 -7.213 7.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.746 -8.289 9.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.566 -6.814 9.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.928 -6.937 10.128 1.00 0.00 H new ATOM 258 N ALA A 21 -0.593 -6.756 4.587 1.00 0.00 N ATOM 259 CA ALA A 21 -1.890 -6.925 3.943 1.00 0.00 C ATOM 260 C ALA A 21 -2.738 -5.664 4.077 1.00 0.00 C ATOM 261 O ALA A 21 -2.782 -5.044 5.140 1.00 0.00 O ATOM 262 CB ALA A 21 -2.621 -8.120 4.534 1.00 0.00 C ATOM 0 H ALA A 21 -0.577 -7.007 5.576 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.720 -7.106 2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.588 -8.234 4.044 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.028 -9.022 4.381 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.772 -7.962 5.602 1.00 0.00 H new ATOM 268 N PHE A 22 -3.409 -5.290 2.993 1.00 0.00 N ATOM 269 CA PHE A 22 -4.254 -4.101 2.990 1.00 0.00 C ATOM 270 C PHE A 22 -5.583 -4.381 2.294 1.00 0.00 C ATOM 271 O PHE A 22 -5.695 -5.314 1.500 1.00 0.00 O ATOM 272 CB PHE A 22 -3.537 -2.941 2.298 1.00 0.00 C ATOM 273 CG PHE A 22 -2.360 -2.417 3.071 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.527 -1.425 4.024 1.00 0.00 C ATOM 275 CD2 PHE A 22 -1.088 -2.915 2.844 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.447 -0.941 4.738 1.00 0.00 C ATOM 277 CE2 PHE A 22 -0.004 -2.435 3.554 1.00 0.00 C ATOM 278 CZ PHE A 22 -0.183 -1.446 4.501 1.00 0.00 C ATOM 0 H PHE A 22 -3.384 -5.792 2.106 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.457 -3.827 4.025 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.199 -3.268 1.315 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.247 -2.129 2.138 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.513 -1.025 4.211 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.941 -3.687 2.104 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.591 -0.169 5.480 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.983 -2.833 3.368 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.663 -1.068 5.055 1.00 0.00 H new ATOM 288 N ASN A 23 -6.587 -3.565 2.598 1.00 0.00 N ATOM 289 CA ASN A 23 -7.909 -3.725 2.003 1.00 0.00 C ATOM 290 C ASN A 23 -8.056 -2.847 0.763 1.00 0.00 C ATOM 291 O ASN A 23 -8.512 -3.304 -0.285 1.00 0.00 O ATOM 292 CB ASN A 23 -8.995 -3.375 3.021 1.00 0.00 C ATOM 293 CG ASN A 23 -9.098 -4.402 4.133 1.00 0.00 C ATOM 294 OD1 ASN A 23 -8.823 -4.105 5.295 1.00 0.00 O ATOM 295 ND2 ASN A 23 -9.495 -5.619 3.779 1.00 0.00 N ATOM 0 H ASN A 23 -6.510 -2.787 3.253 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.023 -4.767 1.705 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.783 -2.397 3.452 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.955 -3.298 2.511 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.582 -6.352 4.483 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -9.713 -5.821 2.803 1.00 0.00 H new ATOM 302 N THR A 24 -7.667 -1.582 0.891 1.00 0.00 N ATOM 303 CA THR A 24 -7.756 -0.639 -0.217 1.00 0.00 C ATOM 304 C THR A 24 -6.378 -0.123 -0.612 1.00 0.00 C ATOM 305 O THR A 24 -5.494 0.029 0.232 1.00 0.00 O ATOM 306 CB THR A 24 -8.659 0.558 0.136 1.00 0.00 C ATOM 307 OG1 THR A 24 -8.141 1.240 1.284 1.00 0.00 O ATOM 308 CG2 THR A 24 -10.083 0.100 0.410 1.00 0.00 C ATOM 0 H THR A 24 -7.287 -1.187 1.751 1.00 0.00 H new ATOM 0 HA THR A 24 -8.193 -1.179 -1.057 1.00 0.00 H new ATOM 0 HB THR A 24 -8.672 1.239 -0.715 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.719 2.001 1.501 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.702 0.963 0.657 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.484 -0.392 -0.476 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.086 -0.600 1.246 1.00 0.00 H new ATOM 316 N LYS A 25 -6.199 0.145 -1.901 1.00 0.00 N ATOM 317 CA LYS A 25 -4.928 0.647 -2.410 1.00 0.00 C ATOM 318 C LYS A 25 -4.531 1.939 -1.703 1.00 0.00 C ATOM 319 O LYS A 25 -3.444 2.039 -1.135 1.00 0.00 O ATOM 320 CB LYS A 25 -5.016 0.884 -3.919 1.00 0.00 C ATOM 321 CG LYS A 25 -3.726 1.404 -4.530 1.00 0.00 C ATOM 322 CD LYS A 25 -2.632 0.350 -4.500 1.00 0.00 C ATOM 323 CE LYS A 25 -2.704 -0.563 -5.714 1.00 0.00 C ATOM 324 NZ LYS A 25 -1.559 -1.515 -5.761 1.00 0.00 N ATOM 0 H LYS A 25 -6.919 0.023 -2.613 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.164 -0.104 -2.212 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.290 -0.050 -4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.816 1.596 -4.120 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.908 1.712 -5.560 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.395 2.289 -3.986 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.657 0.837 -4.467 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.723 -0.244 -3.591 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.640 -1.121 -5.693 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.712 0.040 -6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.645 -2.120 -6.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.667 -0.983 -5.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.565 -2.108 -4.907 1.00 0.00 H new ATOM 338 N SER A 26 -5.420 2.927 -1.743 1.00 0.00 N ATOM 339 CA SER A 26 -5.161 4.214 -1.108 1.00 0.00 C ATOM 340 C SER A 26 -4.464 4.027 0.236 1.00 0.00 C ATOM 341 O SER A 26 -3.466 4.684 0.526 1.00 0.00 O ATOM 342 CB SER A 26 -6.470 4.983 -0.915 1.00 0.00 C ATOM 343 OG SER A 26 -7.001 5.407 -2.158 1.00 0.00 O ATOM 0 H SER A 26 -6.325 2.861 -2.208 1.00 0.00 H new ATOM 0 HA SER A 26 -4.503 4.788 -1.761 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.195 4.350 -0.403 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.296 5.849 -0.276 1.00 0.00 H new ATOM 0 HG SER A 26 -7.838 5.894 -2.007 1.00 0.00 H new ATOM 349 N ASN A 27 -4.999 3.125 1.052 1.00 0.00 N ATOM 350 CA ASN A 27 -4.430 2.850 2.366 1.00 0.00 C ATOM 351 C ASN A 27 -2.996 2.346 2.243 1.00 0.00 C ATOM 352 O ASN A 27 -2.105 2.792 2.968 1.00 0.00 O ATOM 353 CB ASN A 27 -5.283 1.820 3.110 1.00 0.00 C ATOM 354 CG ASN A 27 -6.538 2.429 3.704 1.00 0.00 C ATOM 355 OD1 ASN A 27 -6.996 3.485 3.267 1.00 0.00 O ATOM 356 ND2 ASN A 27 -7.099 1.765 4.708 1.00 0.00 N ATOM 0 H ASN A 27 -5.826 2.572 0.826 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.422 3.781 2.932 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.560 1.019 2.425 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.690 1.368 3.905 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.944 2.127 5.150 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.685 0.893 5.038 1.00 0.00 H new ATOM 363 N LEU A 28 -2.779 1.415 1.321 1.00 0.00 N ATOM 364 CA LEU A 28 -1.452 0.849 1.102 1.00 0.00 C ATOM 365 C LEU A 28 -0.452 1.938 0.726 1.00 0.00 C ATOM 366 O LEU A 28 0.586 2.090 1.372 1.00 0.00 O ATOM 367 CB LEU A 28 -1.504 -0.212 0.002 1.00 0.00 C ATOM 368 CG LEU A 28 -0.161 -0.611 -0.611 1.00 0.00 C ATOM 369 CD1 LEU A 28 0.736 -1.249 0.439 1.00 0.00 C ATOM 370 CD2 LEU A 28 -0.370 -1.557 -1.784 1.00 0.00 C ATOM 0 H LEU A 28 -3.505 1.036 0.713 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.124 0.384 2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.974 -1.107 0.410 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.151 0.152 -0.796 1.00 0.00 H new ATOM 0 HG LEU A 28 0.330 0.289 -0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.687 -1.527 -0.015 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.913 -0.539 1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.251 -2.140 0.839 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.596 -1.830 -2.208 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.883 -2.455 -1.440 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.974 -1.064 -2.546 1.00 0.00 H new ATOM 382 N ILE A 29 -0.771 2.693 -0.319 1.00 0.00 N ATOM 383 CA ILE A 29 0.098 3.769 -0.778 1.00 0.00 C ATOM 384 C ILE A 29 0.538 4.653 0.385 1.00 0.00 C ATOM 385 O ILE A 29 1.730 4.897 0.577 1.00 0.00 O ATOM 386 CB ILE A 29 -0.598 4.643 -1.837 1.00 0.00 C ATOM 387 CG1 ILE A 29 -0.951 3.806 -3.069 1.00 0.00 C ATOM 388 CG2 ILE A 29 0.290 5.816 -2.224 1.00 0.00 C ATOM 389 CD1 ILE A 29 -2.020 4.430 -3.938 1.00 0.00 C ATOM 0 H ILE A 29 -1.625 2.579 -0.864 1.00 0.00 H new ATOM 0 HA ILE A 29 0.973 3.298 -1.226 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.521 5.037 -1.411 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.051 3.655 -3.666 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.287 2.821 -2.745 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -0.217 6.424 -2.973 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.495 6.423 -1.342 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.228 5.442 -2.634 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -2.219 3.782 -4.792 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.934 4.555 -3.357 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.679 5.403 -4.292 1.00 0.00 H new ATOM 401 N VAL A 30 -0.431 5.130 1.159 1.00 0.00 N ATOM 402 CA VAL A 30 -0.145 5.984 2.305 1.00 0.00 C ATOM 403 C VAL A 30 0.850 5.320 3.250 1.00 0.00 C ATOM 404 O VAL A 30 1.524 5.992 4.032 1.00 0.00 O ATOM 405 CB VAL A 30 -1.428 6.326 3.085 1.00 0.00 C ATOM 406 CG1 VAL A 30 -1.094 7.107 4.347 1.00 0.00 C ATOM 407 CG2 VAL A 30 -2.394 7.106 2.206 1.00 0.00 C ATOM 0 H VAL A 30 -1.422 4.939 1.013 1.00 0.00 H new ATOM 0 HA VAL A 30 0.289 6.904 1.913 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.912 5.395 3.380 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.013 7.340 4.885 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.443 6.508 4.984 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.587 8.033 4.078 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.295 7.339 2.773 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.921 8.032 1.879 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.659 6.506 1.335 1.00 0.00 H new ATOM 417 N HIS A 31 0.938 3.996 3.174 1.00 0.00 N ATOM 418 CA HIS A 31 1.852 3.240 4.022 1.00 0.00 C ATOM 419 C HIS A 31 3.206 3.064 3.341 1.00 0.00 C ATOM 420 O HIS A 31 4.242 3.423 3.899 1.00 0.00 O ATOM 421 CB HIS A 31 1.256 1.873 4.359 1.00 0.00 C ATOM 422 CG HIS A 31 2.262 0.893 4.879 1.00 0.00 C ATOM 423 ND1 HIS A 31 2.775 0.948 6.158 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.848 -0.173 4.286 1.00 0.00 C ATOM 425 CE1 HIS A 31 3.635 -0.040 6.328 1.00 0.00 C ATOM 426 NE2 HIS A 31 3.697 -0.736 5.207 1.00 0.00 N ATOM 0 H HIS A 31 0.387 3.424 2.533 1.00 0.00 H new ATOM 0 HA HIS A 31 2.000 3.801 4.945 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.469 2.002 5.102 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.787 1.460 3.466 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.679 -0.517 3.276 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.193 -0.244 7.230 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.281 -1.558 5.051 1.00 0.00 H new ATOM 434 N GLN A 32 3.188 2.510 2.134 1.00 0.00 N ATOM 435 CA GLN A 32 4.414 2.285 1.378 1.00 0.00 C ATOM 436 C GLN A 32 5.354 3.480 1.499 1.00 0.00 C ATOM 437 O GLN A 32 6.568 3.318 1.624 1.00 0.00 O ATOM 438 CB GLN A 32 4.091 2.022 -0.094 1.00 0.00 C ATOM 439 CG GLN A 32 3.765 0.568 -0.395 1.00 0.00 C ATOM 440 CD GLN A 32 3.673 0.287 -1.881 1.00 0.00 C ATOM 441 OE1 GLN A 32 3.166 1.105 -2.650 1.00 0.00 O ATOM 442 NE2 GLN A 32 4.162 -0.876 -2.296 1.00 0.00 N ATOM 0 H GLN A 32 2.338 2.208 1.658 1.00 0.00 H new ATOM 0 HA GLN A 32 4.912 1.409 1.794 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.246 2.644 -0.389 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.940 2.329 -0.704 1.00 0.00 H new ATOM 0 HG2 GLN A 32 4.531 -0.071 0.045 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.820 0.306 0.080 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.574 -1.525 -1.625 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.126 -1.120 -3.286 1.00 0.00 H new