USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 212 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 13 CYS SG : rot -145:sc= -1.6 USER MOD Set 1.2: A 16 CYS SG : rot 150:sc= -0.529 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.21 K(o=-12,f=-19!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -8.5! C(o=-12!,f=-12!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0226) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.46 K(o=-0.46,f=-1.7) USER MOD Single : A 34 THR OG1 : rot -36:sc= 1.13 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 -12.945 2.226 7.277 1.00 0.00 N ATOM 84 CA LYS A 9 -11.641 2.752 6.892 1.00 0.00 C ATOM 85 C LYS A 9 -11.790 3.936 5.941 1.00 0.00 C ATOM 86 O LYS A 9 -11.807 3.783 4.719 1.00 0.00 O ATOM 87 CB LYS A 9 -10.800 1.657 6.232 1.00 0.00 C ATOM 88 CG LYS A 9 -10.508 0.480 7.147 1.00 0.00 C ATOM 89 CD LYS A 9 -9.747 -0.616 6.420 1.00 0.00 C ATOM 90 CE LYS A 9 -9.486 -1.809 7.327 1.00 0.00 C ATOM 91 NZ LYS A 9 -10.625 -2.767 7.324 1.00 0.00 N ATOM 0 HA LYS A 9 -11.136 3.095 7.795 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.320 1.296 5.345 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.857 2.088 5.896 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.927 0.820 8.005 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.444 0.078 7.535 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.316 -0.938 5.548 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.799 -0.221 6.054 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.580 -2.321 7.002 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.308 -1.460 8.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.408 -3.566 7.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.484 -2.286 7.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.779 -3.120 6.358 1.00 0.00 H new ATOM 105 N PRO A 10 -11.899 5.145 6.512 1.00 0.00 N ATOM 106 CA PRO A 10 -12.047 6.377 5.732 1.00 0.00 C ATOM 107 C PRO A 10 -10.773 6.741 4.976 1.00 0.00 C ATOM 108 O PRO A 10 -10.827 7.346 3.905 1.00 0.00 O ATOM 109 CB PRO A 10 -12.358 7.434 6.795 1.00 0.00 C ATOM 110 CG PRO A 10 -11.760 6.897 8.050 1.00 0.00 C ATOM 111 CD PRO A 10 -11.887 5.401 7.962 1.00 0.00 C ATOM 0 HA PRO A 10 -12.816 6.284 4.965 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.925 8.399 6.532 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.432 7.584 6.901 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.716 7.195 8.143 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.281 7.282 8.927 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.054 4.897 8.452 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.800 5.046 8.440 1.00 0.00 H new ATOM 119 N TYR A 11 -9.630 6.368 5.540 1.00 0.00 N ATOM 120 CA TYR A 11 -8.342 6.657 4.919 1.00 0.00 C ATOM 121 C TYR A 11 -8.035 5.656 3.811 1.00 0.00 C ATOM 122 O TYR A 11 -7.423 4.615 4.050 1.00 0.00 O ATOM 123 CB TYR A 11 -7.230 6.631 5.969 1.00 0.00 C ATOM 124 CG TYR A 11 -7.586 7.355 7.247 1.00 0.00 C ATOM 125 CD1 TYR A 11 -8.375 6.747 8.216 1.00 0.00 C ATOM 126 CD2 TYR A 11 -7.135 8.648 7.486 1.00 0.00 C ATOM 127 CE1 TYR A 11 -8.704 7.405 9.386 1.00 0.00 C ATOM 128 CE2 TYR A 11 -7.457 9.312 8.653 1.00 0.00 C ATOM 129 CZ TYR A 11 -8.242 8.687 9.600 1.00 0.00 C ATOM 130 OH TYR A 11 -8.567 9.347 10.763 1.00 0.00 O ATOM 0 H TYR A 11 -9.568 5.865 6.425 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.394 7.653 4.479 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.988 5.594 6.204 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.332 7.080 5.545 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.737 5.743 8.052 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.522 9.142 6.746 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -9.319 6.918 10.128 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.096 10.316 8.824 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.161 10.239 10.757 1.00 0.00 H new ATOM 140 N VAL A 12 -8.463 5.979 2.594 1.00 0.00 N ATOM 141 CA VAL A 12 -8.233 5.110 1.447 1.00 0.00 C ATOM 142 C VAL A 12 -7.099 5.639 0.576 1.00 0.00 C ATOM 143 O VAL A 12 -6.952 6.848 0.395 1.00 0.00 O ATOM 144 CB VAL A 12 -9.503 4.968 0.587 1.00 0.00 C ATOM 145 CG1 VAL A 12 -9.276 3.972 -0.540 1.00 0.00 C ATOM 146 CG2 VAL A 12 -10.685 4.550 1.448 1.00 0.00 C ATOM 0 H VAL A 12 -8.971 6.837 2.378 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.959 4.131 1.841 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.730 5.937 0.143 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.184 3.885 -1.137 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.458 4.318 -1.172 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.023 2.999 -0.120 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.574 4.454 0.824 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.469 3.592 1.922 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.860 5.303 2.216 1.00 0.00 H new ATOM 156 N CYS A 13 -6.299 4.725 0.036 1.00 0.00 N ATOM 157 CA CYS A 13 -5.177 5.098 -0.817 1.00 0.00 C ATOM 158 C CYS A 13 -5.663 5.511 -2.203 1.00 0.00 C ATOM 159 O CYS A 13 -6.521 4.857 -2.793 1.00 0.00 O ATOM 160 CB CYS A 13 -4.191 3.934 -0.936 1.00 0.00 C ATOM 161 SG CYS A 13 -2.508 4.433 -1.421 1.00 0.00 S ATOM 0 H CYS A 13 -6.407 3.720 0.174 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.671 5.948 -0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.143 3.413 0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.572 3.222 -1.668 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.986 3.517 -2.182 1.00 0.00 H new ATOM 166 N ASN A 14 -5.105 6.603 -2.718 1.00 0.00 N ATOM 167 CA ASN A 14 -5.481 7.105 -4.035 1.00 0.00 C ATOM 168 C ASN A 14 -4.542 6.566 -5.110 1.00 0.00 C ATOM 169 O ASN A 14 -4.511 7.073 -6.231 1.00 0.00 O ATOM 170 CB ASN A 14 -5.461 8.635 -4.045 1.00 0.00 C ATOM 171 CG ASN A 14 -6.678 9.233 -3.365 1.00 0.00 C ATOM 172 OD1 ASN A 14 -6.668 9.483 -2.159 1.00 0.00 O ATOM 173 ND2 ASN A 14 -7.733 9.464 -4.137 1.00 0.00 N ATOM 0 H ASN A 14 -4.392 7.156 -2.243 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.492 6.760 -4.254 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.559 8.987 -3.545 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.413 8.988 -5.075 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.581 9.865 -3.736 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.696 9.241 -5.132 1.00 0.00 H new ATOM 180 N GLU A 15 -3.779 5.535 -4.760 1.00 0.00 N ATOM 181 CA GLU A 15 -2.840 4.928 -5.696 1.00 0.00 C ATOM 182 C GLU A 15 -3.265 3.505 -6.047 1.00 0.00 C ATOM 183 O GLU A 15 -3.237 3.106 -7.211 1.00 0.00 O ATOM 184 CB GLU A 15 -1.429 4.920 -5.103 1.00 0.00 C ATOM 185 CG GLU A 15 -0.698 6.243 -5.255 1.00 0.00 C ATOM 186 CD GLU A 15 -0.617 6.703 -6.697 1.00 0.00 C ATOM 187 OE1 GLU A 15 -0.685 5.841 -7.599 1.00 0.00 O ATOM 188 OE2 GLU A 15 -0.485 7.924 -6.925 1.00 0.00 O ATOM 0 H GLU A 15 -3.793 5.103 -3.836 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.839 5.524 -6.609 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.490 4.668 -4.044 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.846 4.135 -5.584 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.206 7.004 -4.663 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.310 6.145 -4.852 1.00 0.00 H new ATOM 195 N CYS A 16 -3.656 2.743 -5.031 1.00 0.00 N ATOM 196 CA CYS A 16 -4.086 1.364 -5.229 1.00 0.00 C ATOM 197 C CYS A 16 -5.526 1.170 -4.763 1.00 0.00 C ATOM 198 O CYS A 16 -6.287 0.412 -5.362 1.00 0.00 O ATOM 199 CB CYS A 16 -3.161 0.406 -4.476 1.00 0.00 C ATOM 200 SG CYS A 16 -3.111 0.682 -2.676 1.00 0.00 S ATOM 0 H CYS A 16 -3.684 3.058 -4.061 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.036 1.144 -6.295 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.483 -0.618 -4.667 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.152 0.503 -4.876 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.877 -0.444 -2.071 1.00 0.00 H new ATOM 205 N GLY A 17 -5.892 1.863 -3.688 1.00 0.00 N ATOM 206 CA GLY A 17 -7.239 1.753 -3.159 1.00 0.00 C ATOM 207 C GLY A 17 -7.284 1.014 -1.836 1.00 0.00 C ATOM 208 O GLY A 17 -8.299 0.409 -1.489 1.00 0.00 O ATOM 0 H GLY A 17 -5.280 2.498 -3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.657 2.751 -3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.869 1.235 -3.882 1.00 0.00 H new ATOM 212 N LYS A 18 -6.182 1.061 -1.096 1.00 0.00 N ATOM 213 CA LYS A 18 -6.098 0.391 0.196 1.00 0.00 C ATOM 214 C LYS A 18 -6.627 1.288 1.310 1.00 0.00 C ATOM 215 O LYS A 18 -6.246 2.454 1.413 1.00 0.00 O ATOM 216 CB LYS A 18 -4.652 -0.011 0.492 1.00 0.00 C ATOM 217 CG LYS A 18 -4.530 -1.273 1.329 1.00 0.00 C ATOM 218 CD LYS A 18 -3.161 -1.914 1.175 1.00 0.00 C ATOM 219 CE LYS A 18 -3.080 -3.240 1.916 1.00 0.00 C ATOM 220 NZ LYS A 18 -3.834 -4.315 1.214 1.00 0.00 N ATOM 0 H LYS A 18 -5.334 1.557 -1.369 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.716 -0.506 0.153 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.125 -0.158 -0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.155 0.809 1.011 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.705 -1.033 2.378 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.301 -1.984 1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.950 -2.073 0.118 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.396 -1.237 1.555 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.036 -3.536 2.018 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.476 -3.117 2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.685 -5.220 1.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.848 -4.084 1.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.496 -4.392 0.233 1.00 0.00 H new ATOM 234 N ALA A 19 -7.504 0.737 2.142 1.00 0.00 N ATOM 235 CA ALA A 19 -8.081 1.487 3.250 1.00 0.00 C ATOM 236 C ALA A 19 -7.314 1.233 4.544 1.00 0.00 C ATOM 237 O ALA A 19 -6.767 0.150 4.750 1.00 0.00 O ATOM 238 CB ALA A 19 -9.549 1.126 3.425 1.00 0.00 C ATOM 0 H ALA A 19 -7.831 -0.227 2.070 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.005 2.549 3.016 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.967 1.694 4.256 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.094 1.365 2.512 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.639 0.060 3.632 1.00 0.00 H new ATOM 244 N PHE A 20 -7.278 2.239 5.412 1.00 0.00 N ATOM 245 CA PHE A 20 -6.576 2.124 6.685 1.00 0.00 C ATOM 246 C PHE A 20 -7.331 2.858 7.790 1.00 0.00 C ATOM 247 O PHE A 20 -7.316 4.087 7.857 1.00 0.00 O ATOM 248 CB PHE A 20 -5.158 2.684 6.562 1.00 0.00 C ATOM 249 CG PHE A 20 -4.394 2.131 5.393 1.00 0.00 C ATOM 250 CD1 PHE A 20 -4.613 2.615 4.113 1.00 0.00 C ATOM 251 CD2 PHE A 20 -3.458 1.126 5.573 1.00 0.00 C ATOM 252 CE1 PHE A 20 -3.912 2.108 3.035 1.00 0.00 C ATOM 253 CE2 PHE A 20 -2.754 0.615 4.500 1.00 0.00 C ATOM 254 CZ PHE A 20 -2.982 1.106 3.229 1.00 0.00 C ATOM 0 H PHE A 20 -7.726 3.142 5.257 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.520 1.067 6.947 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.211 3.769 6.471 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.610 2.468 7.479 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.340 3.398 3.956 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.276 0.737 6.564 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.091 2.495 2.043 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.026 -0.168 4.655 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.434 0.707 2.389 1.00 0.00 H new ATOM 264 N GLY A 21 -7.992 2.095 8.655 1.00 0.00 N ATOM 265 CA GLY A 21 -8.744 2.689 9.745 1.00 0.00 C ATOM 266 C GLY A 21 -8.025 3.868 10.370 1.00 0.00 C ATOM 267 O GLY A 21 -8.652 4.736 10.979 1.00 0.00 O ATOM 0 H GLY A 21 -8.020 1.076 8.620 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.717 3.014 9.376 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.929 1.934 10.509 1.00 0.00 H new ATOM 271 N LEU A 22 -6.705 3.901 10.222 1.00 0.00 N ATOM 272 CA LEU A 22 -5.899 4.982 10.779 1.00 0.00 C ATOM 273 C LEU A 22 -5.226 5.786 9.670 1.00 0.00 C ATOM 274 O LEU A 22 -4.886 5.247 8.617 1.00 0.00 O ATOM 275 CB LEU A 22 -4.841 4.418 11.729 1.00 0.00 C ATOM 276 CG LEU A 22 -5.249 4.310 13.199 1.00 0.00 C ATOM 277 CD1 LEU A 22 -4.147 3.649 14.012 1.00 0.00 C ATOM 278 CD2 LEU A 22 -5.579 5.684 13.763 1.00 0.00 C ATOM 0 H LEU A 22 -6.170 3.192 9.721 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.560 5.647 11.335 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.557 3.426 11.377 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.952 5.045 11.664 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.142 3.689 13.263 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.455 3.581 15.055 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.958 2.648 13.623 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.236 4.243 13.941 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.867 5.588 14.810 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.704 6.329 13.685 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.403 6.121 13.198 1.00 0.00 H new ATOM 290 N LYS A 23 -5.036 7.077 9.916 1.00 0.00 N ATOM 291 CA LYS A 23 -4.400 7.956 8.942 1.00 0.00 C ATOM 292 C LYS A 23 -2.952 7.544 8.699 1.00 0.00 C ATOM 293 O LYS A 23 -2.585 7.151 7.592 1.00 0.00 O ATOM 294 CB LYS A 23 -4.454 9.408 9.422 1.00 0.00 C ATOM 295 CG LYS A 23 -4.144 10.421 8.334 1.00 0.00 C ATOM 296 CD LYS A 23 -4.670 11.801 8.690 1.00 0.00 C ATOM 297 CE LYS A 23 -4.200 12.239 10.069 1.00 0.00 C ATOM 298 NZ LYS A 23 -4.702 13.596 10.421 1.00 0.00 N ATOM 0 H LYS A 23 -5.313 7.539 10.782 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.946 7.869 8.003 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.446 9.612 9.824 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.745 9.538 10.240 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.066 10.471 8.178 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.587 10.093 7.394 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.335 12.522 7.944 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.760 11.795 8.661 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.542 11.521 10.814 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.110 12.236 10.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.360 13.858 11.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.355 14.286 9.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.742 13.593 10.417 1.00 0.00 H new ATOM 312 N SER A 24 -2.133 7.634 9.743 1.00 0.00 N ATOM 313 CA SER A 24 -0.724 7.272 9.642 1.00 0.00 C ATOM 314 C SER A 24 -0.553 5.959 8.884 1.00 0.00 C ATOM 315 O SER A 24 0.320 5.835 8.026 1.00 0.00 O ATOM 316 CB SER A 24 -0.106 7.153 11.036 1.00 0.00 C ATOM 317 OG SER A 24 0.375 8.407 11.490 1.00 0.00 O ATOM 0 H SER A 24 -2.421 7.954 10.668 1.00 0.00 H new ATOM 0 HA SER A 24 -0.211 8.059 9.090 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.849 6.770 11.735 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.712 6.433 11.014 1.00 0.00 H new ATOM 0 HG SER A 24 0.764 8.304 12.384 1.00 0.00 H new ATOM 323 N GLN A 25 -1.394 4.982 9.208 1.00 0.00 N ATOM 324 CA GLN A 25 -1.336 3.678 8.559 1.00 0.00 C ATOM 325 C GLN A 25 -1.334 3.826 7.041 1.00 0.00 C ATOM 326 O GLN A 25 -0.678 3.059 6.333 1.00 0.00 O ATOM 327 CB GLN A 25 -2.519 2.813 8.997 1.00 0.00 C ATOM 328 CG GLN A 25 -2.484 2.435 10.469 1.00 0.00 C ATOM 329 CD GLN A 25 -1.178 1.779 10.872 1.00 0.00 C ATOM 330 OE1 GLN A 25 -0.490 1.179 10.045 1.00 0.00 O ATOM 331 NE2 GLN A 25 -0.827 1.890 12.148 1.00 0.00 N ATOM 0 H GLN A 25 -2.123 5.069 9.916 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.408 3.191 8.860 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.446 3.348 8.790 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.535 1.903 8.397 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.639 3.329 11.073 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.309 1.757 10.686 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.427 2.396 12.800 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.042 1.469 12.476 1.00 0.00 H new ATOM 340 N LEU A 26 -2.070 4.814 6.546 1.00 0.00 N ATOM 341 CA LEU A 26 -2.154 5.062 5.111 1.00 0.00 C ATOM 342 C LEU A 26 -0.954 5.871 4.628 1.00 0.00 C ATOM 343 O LEU A 26 -0.388 5.589 3.571 1.00 0.00 O ATOM 344 CB LEU A 26 -3.450 5.802 4.776 1.00 0.00 C ATOM 345 CG LEU A 26 -3.529 6.419 3.379 1.00 0.00 C ATOM 346 CD1 LEU A 26 -3.674 5.334 2.323 1.00 0.00 C ATOM 347 CD2 LEU A 26 -4.685 7.405 3.296 1.00 0.00 C ATOM 0 H LEU A 26 -2.618 5.457 7.117 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.150 4.099 4.600 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.282 5.107 4.892 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.592 6.595 5.510 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.602 6.960 3.189 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.729 5.792 1.336 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.813 4.667 2.366 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.584 4.764 2.509 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.726 7.834 2.295 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.621 6.887 3.507 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.538 8.201 4.026 1.00 0.00 H new ATOM 359 N ILE A 27 -0.571 6.875 5.409 1.00 0.00 N ATOM 360 CA ILE A 27 0.563 7.722 5.062 1.00 0.00 C ATOM 361 C ILE A 27 1.819 6.890 4.824 1.00 0.00 C ATOM 362 O ILE A 27 2.574 7.142 3.885 1.00 0.00 O ATOM 363 CB ILE A 27 0.850 8.759 6.164 1.00 0.00 C ATOM 364 CG1 ILE A 27 -0.456 9.388 6.654 1.00 0.00 C ATOM 365 CG2 ILE A 27 1.800 9.831 5.649 1.00 0.00 C ATOM 366 CD1 ILE A 27 -0.249 10.604 7.531 1.00 0.00 C ATOM 0 H ILE A 27 -1.029 7.122 6.286 1.00 0.00 H new ATOM 0 HA ILE A 27 0.296 8.244 4.143 1.00 0.00 H new ATOM 0 HB ILE A 27 1.326 8.253 7.004 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.060 9.670 5.792 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.023 8.641 7.210 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.993 10.556 6.439 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.739 9.369 5.343 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.350 10.336 4.795 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.217 10.998 7.842 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.328 10.323 8.412 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.291 11.368 6.972 1.00 0.00 H new ATOM 378 N ILE A 28 2.034 5.896 5.680 1.00 0.00 N ATOM 379 CA ILE A 28 3.196 5.024 5.561 1.00 0.00 C ATOM 380 C ILE A 28 3.071 4.104 4.351 1.00 0.00 C ATOM 381 O ILE A 28 4.069 3.743 3.727 1.00 0.00 O ATOM 382 CB ILE A 28 3.389 4.167 6.826 1.00 0.00 C ATOM 383 CG1 ILE A 28 3.495 5.062 8.063 1.00 0.00 C ATOM 384 CG2 ILE A 28 4.626 3.293 6.690 1.00 0.00 C ATOM 385 CD1 ILE A 28 2.986 4.407 9.328 1.00 0.00 C ATOM 0 H ILE A 28 1.419 5.675 6.463 1.00 0.00 H new ATOM 0 HA ILE A 28 4.064 5.671 5.435 1.00 0.00 H new ATOM 0 HB ILE A 28 2.521 3.518 6.944 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.537 5.349 8.206 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.933 5.979 7.887 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.749 2.693 7.592 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.513 2.634 5.829 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.504 3.924 6.552 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.092 5.099 10.164 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.935 4.145 9.205 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.564 3.505 9.528 1.00 0.00 H new ATOM 397 N HIS A 29 1.839 3.728 4.025 1.00 0.00 N ATOM 398 CA HIS A 29 1.583 2.851 2.888 1.00 0.00 C ATOM 399 C HIS A 29 1.795 3.592 1.572 1.00 0.00 C ATOM 400 O HIS A 29 2.532 3.131 0.701 1.00 0.00 O ATOM 401 CB HIS A 29 0.158 2.300 2.953 1.00 0.00 C ATOM 402 CG HIS A 29 -0.261 1.574 1.711 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.057 0.255 1.467 1.00 0.00 N ATOM 404 CD2 HIS A 29 -0.977 1.991 0.641 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.444 -0.108 0.300 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.077 0.927 -0.222 1.00 0.00 N ATOM 0 H HIS A 29 1.002 4.017 4.532 1.00 0.00 H new ATOM 0 HA HIS A 29 2.288 2.021 2.935 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.077 1.624 3.804 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.533 3.123 3.133 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.392 2.977 0.493 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.352 -1.085 -0.151 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.561 0.935 -1.120 1.00 0.00 H new ATOM 414 N GLU A 30 1.143 4.743 1.434 1.00 0.00 N ATOM 415 CA GLU A 30 1.260 5.546 0.223 1.00 0.00 C ATOM 416 C GLU A 30 2.724 5.749 -0.156 1.00 0.00 C ATOM 417 O GLU A 30 3.039 6.098 -1.294 1.00 0.00 O ATOM 418 CB GLU A 30 0.579 6.902 0.416 1.00 0.00 C ATOM 419 CG GLU A 30 -0.902 6.799 0.742 1.00 0.00 C ATOM 420 CD GLU A 30 -1.492 8.119 1.200 1.00 0.00 C ATOM 421 OE1 GLU A 30 -1.267 8.496 2.369 1.00 0.00 O ATOM 422 OE2 GLU A 30 -2.178 8.774 0.388 1.00 0.00 O ATOM 0 H GLU A 30 0.529 5.139 2.146 1.00 0.00 H new ATOM 0 HA GLU A 30 0.764 5.010 -0.587 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.082 7.441 1.219 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.702 7.493 -0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.441 6.451 -0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.048 6.051 1.521 1.00 0.00 H new ATOM 429 N ARG A 31 3.614 5.529 0.806 1.00 0.00 N ATOM 430 CA ARG A 31 5.045 5.689 0.574 1.00 0.00 C ATOM 431 C ARG A 31 5.521 4.769 -0.546 1.00 0.00 C ATOM 432 O ARG A 31 6.455 5.098 -1.277 1.00 0.00 O ATOM 433 CB ARG A 31 5.826 5.395 1.856 1.00 0.00 C ATOM 434 CG ARG A 31 5.573 6.401 2.968 1.00 0.00 C ATOM 435 CD ARG A 31 6.370 6.062 4.218 1.00 0.00 C ATOM 436 NE ARG A 31 7.794 6.340 4.052 1.00 0.00 N ATOM 437 CZ ARG A 31 8.747 5.738 4.754 1.00 0.00 C ATOM 438 NH1 ARG A 31 8.430 4.828 5.665 1.00 0.00 N ATOM 439 NH2 ARG A 31 10.021 6.045 4.546 1.00 0.00 N ATOM 0 H ARG A 31 3.370 5.240 1.753 1.00 0.00 H new ATOM 0 HA ARG A 31 5.226 6.721 0.274 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.562 4.399 2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.892 5.380 1.627 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.841 7.400 2.624 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.510 6.421 3.207 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.984 6.636 5.060 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.232 5.008 4.461 1.00 0.00 H new ATOM 0 HE ARG A 31 8.072 7.035 3.359 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.452 4.589 5.828 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.164 4.367 6.203 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.269 6.744 3.846 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.752 5.582 5.086 1.00 0.00 H new ATOM 453 N ILE A 32 4.872 3.616 -0.674 1.00 0.00 N ATOM 454 CA ILE A 32 5.229 2.650 -1.705 1.00 0.00 C ATOM 455 C ILE A 32 5.098 3.258 -3.097 1.00 0.00 C ATOM 456 O ILE A 32 5.764 2.827 -4.040 1.00 0.00 O ATOM 457 CB ILE A 32 4.350 1.388 -1.623 1.00 0.00 C ATOM 458 CG1 ILE A 32 2.922 1.705 -2.074 1.00 0.00 C ATOM 459 CG2 ILE A 32 4.352 0.832 -0.207 1.00 0.00 C ATOM 460 CD1 ILE A 32 2.042 0.482 -2.197 1.00 0.00 C ATOM 0 H ILE A 32 4.097 3.329 -0.077 1.00 0.00 H new ATOM 0 HA ILE A 32 6.268 2.371 -1.530 1.00 0.00 H new ATOM 0 HB ILE A 32 4.763 0.631 -2.290 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.471 2.397 -1.364 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.958 2.215 -3.037 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.726 -0.060 -0.165 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.371 0.574 0.081 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.960 1.583 0.479 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.045 0.782 -2.520 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.470 -0.202 -2.929 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.975 -0.017 -1.230 1.00 0.00 H new ATOM 472 N HIS A 33 4.237 4.263 -3.219 1.00 0.00 N ATOM 473 CA HIS A 33 4.020 4.933 -4.497 1.00 0.00 C ATOM 474 C HIS A 33 4.889 6.182 -4.609 1.00 0.00 C ATOM 475 O HIS A 33 5.528 6.417 -5.636 1.00 0.00 O ATOM 476 CB HIS A 33 2.546 5.307 -4.657 1.00 0.00 C ATOM 477 CG HIS A 33 1.607 4.178 -4.364 1.00 0.00 C ATOM 478 ND1 HIS A 33 1.512 3.053 -5.156 1.00 0.00 N ATOM 479 CD2 HIS A 33 0.718 4.004 -3.358 1.00 0.00 C ATOM 480 CE1 HIS A 33 0.605 2.236 -4.650 1.00 0.00 C ATOM 481 NE2 HIS A 33 0.108 2.790 -3.559 1.00 0.00 N ATOM 0 H HIS A 33 3.678 4.631 -2.449 1.00 0.00 H new ATOM 0 HA HIS A 33 4.300 4.244 -5.293 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.317 6.141 -3.993 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.376 5.655 -5.676 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.057 2.879 -6.001 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.524 4.692 -2.548 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.319 1.278 -5.059 1.00 0.00 H new ATOM 489 N THR A 34 4.908 6.982 -3.548 1.00 0.00 N ATOM 490 CA THR A 34 5.696 8.208 -3.528 1.00 0.00 C ATOM 491 C THR A 34 7.037 8.010 -4.225 1.00 0.00 C ATOM 492 O THR A 34 7.474 8.857 -5.003 1.00 0.00 O ATOM 493 CB THR A 34 5.946 8.692 -2.087 1.00 0.00 C ATOM 494 OG1 THR A 34 6.777 7.756 -1.393 1.00 0.00 O ATOM 495 CG2 THR A 34 4.632 8.865 -1.339 1.00 0.00 C ATOM 0 H THR A 34 4.386 6.803 -2.690 1.00 0.00 H new ATOM 0 HA THR A 34 5.119 8.963 -4.062 1.00 0.00 H new ATOM 0 HB THR A 34 6.449 9.658 -2.133 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.557 6.846 -1.682 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.833 9.207 -0.324 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.014 9.601 -1.854 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.106 7.911 -1.302 1.00 0.00 H new