USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 14 ASN : amide:sc= 0 X(o=0,f=0.015) USER MOD Set 1.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 13 CYS SG : rot 110:sc= 0.392 USER MOD Set 2.2: A 16 CYS SG : rot -28:sc= -0.358 USER MOD Set 2.3: A 29 HIS : no HD1:sc= -2.92! C(o=-7.5!,f=-12!) USER MOD Set 2.4: A 33 HIS :FLIP no HD1:sc= -4.66 F(o=-8.4,f=-7.5) 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0502) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0311 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -0.0731 USER MOD Single : A 25 GLN : amide:sc= 0.449 K(o=0.45,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.009 -0.320 -5.412 1.00 0.00 N ATOM 82 CA LYS A 9 -10.413 0.934 -4.969 1.00 0.00 C ATOM 83 C LYS A 9 -9.827 1.704 -6.148 1.00 0.00 C ATOM 84 O LYS A 9 -8.891 1.256 -6.810 1.00 0.00 O ATOM 85 CB LYS A 9 -9.322 0.664 -3.929 1.00 0.00 C ATOM 86 CG LYS A 9 -9.851 0.542 -2.511 1.00 0.00 C ATOM 87 CD LYS A 9 -8.972 -0.363 -1.664 1.00 0.00 C ATOM 88 CE LYS A 9 -9.605 -0.647 -0.311 1.00 0.00 C ATOM 89 NZ LYS A 9 -10.482 -1.849 -0.349 1.00 0.00 N ATOM 0 HA LYS A 9 -11.197 1.540 -4.516 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.799 -0.255 -4.193 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.589 1.470 -3.966 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.903 1.531 -2.055 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.867 0.147 -2.533 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.800 -1.302 -2.191 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.998 0.105 -1.520 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.822 -0.793 0.433 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.188 0.218 0.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.894 -2.008 0.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.245 -1.700 -1.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.921 -2.680 -0.626 1.00 0.00 H new ATOM 103 N PRO A 10 -10.388 2.893 -6.417 1.00 0.00 N ATOM 104 CA PRO A 10 -9.935 3.751 -7.515 1.00 0.00 C ATOM 105 C PRO A 10 -8.557 4.351 -7.253 1.00 0.00 C ATOM 106 O PRO A 10 -8.063 5.160 -8.037 1.00 0.00 O ATOM 107 CB PRO A 10 -10.997 4.853 -7.566 1.00 0.00 C ATOM 108 CG PRO A 10 -11.558 4.901 -6.186 1.00 0.00 C ATOM 109 CD PRO A 10 -11.507 3.490 -5.669 1.00 0.00 C ATOM 0 HA PRO A 10 -9.830 3.197 -8.448 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.561 5.811 -7.850 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.770 4.625 -8.300 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.977 5.570 -5.552 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.581 5.277 -6.193 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.332 3.462 -4.594 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.442 2.960 -5.853 1.00 0.00 H new ATOM 117 N TYR A 11 -7.943 3.947 -6.146 1.00 0.00 N ATOM 118 CA TYR A 11 -6.623 4.446 -5.780 1.00 0.00 C ATOM 119 C TYR A 11 -5.691 3.298 -5.406 1.00 0.00 C ATOM 120 O TYR A 11 -5.867 2.651 -4.374 1.00 0.00 O ATOM 121 CB TYR A 11 -6.732 5.430 -4.613 1.00 0.00 C ATOM 122 CG TYR A 11 -7.660 6.592 -4.886 1.00 0.00 C ATOM 123 CD1 TYR A 11 -9.027 6.483 -4.661 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.170 7.800 -5.367 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.879 7.542 -4.909 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.014 8.865 -5.616 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.367 8.730 -5.387 1.00 0.00 C ATOM 128 OH TYR A 11 -10.212 9.788 -5.634 1.00 0.00 O ATOM 0 H TYR A 11 -8.338 3.276 -5.487 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.205 4.962 -6.644 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.082 4.896 -3.730 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.739 5.815 -4.380 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.430 5.554 -4.286 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.111 7.908 -5.549 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.939 7.440 -4.730 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.616 9.798 -5.988 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.693 10.550 -5.966 1.00 0.00 H new ATOM 138 N SER A 12 -4.697 3.051 -6.254 1.00 0.00 N ATOM 139 CA SER A 12 -3.738 1.979 -6.016 1.00 0.00 C ATOM 140 C SER A 12 -2.307 2.488 -6.164 1.00 0.00 C ATOM 141 O SER A 12 -2.060 3.499 -6.822 1.00 0.00 O ATOM 142 CB SER A 12 -3.983 0.822 -6.987 1.00 0.00 C ATOM 143 OG SER A 12 -3.883 1.256 -8.332 1.00 0.00 O ATOM 0 H SER A 12 -4.535 3.579 -7.112 1.00 0.00 H new ATOM 0 HA SER A 12 -3.875 1.622 -4.995 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.259 0.029 -6.803 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.972 0.398 -6.811 1.00 0.00 H new ATOM 0 HG SER A 12 -4.042 0.498 -8.933 1.00 0.00 H new ATOM 149 N CYS A 13 -1.368 1.780 -5.546 1.00 0.00 N ATOM 150 CA CYS A 13 0.039 2.158 -5.607 1.00 0.00 C ATOM 151 C CYS A 13 0.729 1.497 -6.797 1.00 0.00 C ATOM 152 O CYS A 13 0.325 0.424 -7.244 1.00 0.00 O ATOM 153 CB CYS A 13 0.750 1.768 -4.310 1.00 0.00 C ATOM 154 SG CYS A 13 2.563 1.928 -4.379 1.00 0.00 S ATOM 0 H CYS A 13 -1.556 0.941 -4.997 1.00 0.00 H new ATOM 0 HA CYS A 13 0.094 3.239 -5.733 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.372 2.391 -3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.496 0.737 -4.065 1.00 0.00 H new ATOM 0 HG CYS A 13 2.940 2.921 -3.629 1.00 0.00 H new ATOM 159 N ASN A 14 1.773 2.145 -7.304 1.00 0.00 N ATOM 160 CA ASN A 14 2.519 1.620 -8.442 1.00 0.00 C ATOM 161 C ASN A 14 3.908 1.156 -8.014 1.00 0.00 C ATOM 162 O ASN A 14 4.381 0.105 -8.445 1.00 0.00 O ATOM 163 CB ASN A 14 2.639 2.685 -9.534 1.00 0.00 C ATOM 164 CG ASN A 14 1.337 3.426 -9.765 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.437 2.927 -10.441 1.00 0.00 O ATOM 166 ND2 ASN A 14 1.230 4.625 -9.204 1.00 0.00 N ATOM 0 H ASN A 14 2.121 3.034 -6.945 1.00 0.00 H new ATOM 0 HA ASN A 14 1.975 0.763 -8.838 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.416 3.398 -9.258 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.955 2.213 -10.464 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.377 5.171 -9.326 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.001 5.000 -8.652 1.00 0.00 H new ATOM 173 N GLU A 15 4.554 1.946 -7.163 1.00 0.00 N ATOM 174 CA GLU A 15 5.889 1.615 -6.677 1.00 0.00 C ATOM 175 C GLU A 15 5.952 0.165 -6.205 1.00 0.00 C ATOM 176 O GLU A 15 6.523 -0.694 -6.876 1.00 0.00 O ATOM 177 CB GLU A 15 6.287 2.553 -5.536 1.00 0.00 C ATOM 178 CG GLU A 15 6.140 4.026 -5.878 1.00 0.00 C ATOM 179 CD GLU A 15 7.432 4.640 -6.379 1.00 0.00 C ATOM 180 OE1 GLU A 15 8.097 4.012 -7.229 1.00 0.00 O ATOM 181 OE2 GLU A 15 7.779 5.750 -5.922 1.00 0.00 O ATOM 0 H GLU A 15 4.175 2.819 -6.796 1.00 0.00 H new ATOM 0 HA GLU A 15 6.590 1.741 -7.502 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.675 2.329 -4.663 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.322 2.355 -5.259 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.368 4.143 -6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.803 4.568 -4.995 1.00 0.00 H new ATOM 188 N CYS A 16 5.361 -0.099 -5.044 1.00 0.00 N ATOM 189 CA CYS A 16 5.349 -1.443 -4.480 1.00 0.00 C ATOM 190 C CYS A 16 4.002 -2.119 -4.713 1.00 0.00 C ATOM 191 O CYS A 16 3.872 -3.334 -4.568 1.00 0.00 O ATOM 192 CB CYS A 16 5.654 -1.392 -2.981 1.00 0.00 C ATOM 193 SG CYS A 16 4.309 -0.690 -1.973 1.00 0.00 S ATOM 0 H CYS A 16 4.884 0.601 -4.476 1.00 0.00 H new ATOM 0 HA CYS A 16 6.120 -2.027 -4.982 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.868 -2.401 -2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.557 -0.802 -2.825 1.00 0.00 H new ATOM 0 HG CYS A 16 3.621 0.148 -2.690 1.00 0.00 H new ATOM 198 N GLY A 17 3.001 -1.323 -5.077 1.00 0.00 N ATOM 199 CA GLY A 17 1.677 -1.862 -5.325 1.00 0.00 C ATOM 200 C GLY A 17 0.807 -1.860 -4.084 1.00 0.00 C ATOM 201 O GLY A 17 1.219 -2.338 -3.027 1.00 0.00 O ATOM 0 H GLY A 17 3.084 -0.314 -5.204 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.191 -1.278 -6.106 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.768 -2.882 -5.699 1.00 0.00 H new ATOM 205 N LYS A 18 -0.399 -1.317 -4.209 1.00 0.00 N ATOM 206 CA LYS A 18 -1.330 -1.253 -3.089 1.00 0.00 C ATOM 207 C LYS A 18 -2.679 -0.696 -3.533 1.00 0.00 C ATOM 208 O LYS A 18 -2.841 -0.280 -4.680 1.00 0.00 O ATOM 209 CB LYS A 18 -0.752 -0.386 -1.968 1.00 0.00 C ATOM 210 CG LYS A 18 -1.505 -0.508 -0.655 1.00 0.00 C ATOM 211 CD LYS A 18 -0.585 -0.300 0.537 1.00 0.00 C ATOM 212 CE LYS A 18 -1.330 -0.469 1.852 1.00 0.00 C ATOM 213 NZ LYS A 18 -1.702 -1.889 2.100 1.00 0.00 N ATOM 0 H LYS A 18 -0.755 -0.914 -5.076 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.481 -2.266 -2.716 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.290 -0.663 -1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.759 0.657 -2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.310 0.226 -0.627 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.969 -1.492 -0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.239 -1.012 0.490 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.148 0.697 0.491 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.708 -0.108 2.671 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.230 0.146 1.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.085 -1.985 3.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.421 -2.185 1.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.860 -2.491 2.002 1.00 0.00 H new ATOM 227 N ALA A 19 -3.642 -0.690 -2.618 1.00 0.00 N ATOM 228 CA ALA A 19 -4.975 -0.181 -2.915 1.00 0.00 C ATOM 229 C ALA A 19 -5.461 0.760 -1.817 1.00 0.00 C ATOM 230 O ALA A 19 -5.017 0.675 -0.672 1.00 0.00 O ATOM 231 CB ALA A 19 -5.952 -1.333 -3.095 1.00 0.00 C ATOM 0 H ALA A 19 -3.524 -1.032 -1.664 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.922 0.385 -3.845 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.944 -0.938 -3.316 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.621 -1.965 -3.919 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.992 -1.922 -2.179 1.00 0.00 H new ATOM 237 N PHE A 20 -6.373 1.657 -2.175 1.00 0.00 N ATOM 238 CA PHE A 20 -6.918 2.615 -1.220 1.00 0.00 C ATOM 239 C PHE A 20 -8.252 3.172 -1.709 1.00 0.00 C ATOM 240 O PHE A 20 -8.445 3.393 -2.905 1.00 0.00 O ATOM 241 CB PHE A 20 -5.928 3.759 -0.992 1.00 0.00 C ATOM 242 CG PHE A 20 -4.632 3.316 -0.374 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.502 3.224 1.002 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.545 2.992 -1.169 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.311 2.818 1.573 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.351 2.584 -0.604 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.235 2.496 0.769 1.00 0.00 C ATOM 0 H PHE A 20 -6.750 1.741 -3.119 1.00 0.00 H new ATOM 0 HA PHE A 20 -7.085 2.095 -0.277 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.720 4.244 -1.946 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.391 4.507 -0.349 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.341 3.472 1.635 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.631 3.059 -2.243 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.221 2.752 2.647 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.511 2.335 -1.235 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.304 2.176 1.214 1.00 0.00 H new ATOM 257 N THR A 21 -9.170 3.398 -0.775 1.00 0.00 N ATOM 258 CA THR A 21 -10.487 3.927 -1.109 1.00 0.00 C ATOM 259 C THR A 21 -10.417 5.417 -1.423 1.00 0.00 C ATOM 260 O THR A 21 -11.082 5.900 -2.340 1.00 0.00 O ATOM 261 CB THR A 21 -11.490 3.702 0.037 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.499 2.322 0.418 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.891 4.128 -0.378 1.00 0.00 C ATOM 0 H THR A 21 -9.026 3.223 0.219 1.00 0.00 H new ATOM 0 HA THR A 21 -10.830 3.388 -1.992 1.00 0.00 H new ATOM 0 HB THR A 21 -11.179 4.310 0.886 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.138 2.188 1.149 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.582 3.960 0.448 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.887 5.187 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.208 3.543 -1.241 1.00 0.00 H new ATOM 271 N PHE A 22 -9.606 6.141 -0.659 1.00 0.00 N ATOM 272 CA PHE A 22 -9.449 7.577 -0.856 1.00 0.00 C ATOM 273 C PHE A 22 -8.023 7.915 -1.281 1.00 0.00 C ATOM 274 O PHE A 22 -7.080 7.191 -0.964 1.00 0.00 O ATOM 275 CB PHE A 22 -9.803 8.331 0.428 1.00 0.00 C ATOM 276 CG PHE A 22 -11.280 8.418 0.684 1.00 0.00 C ATOM 277 CD1 PHE A 22 -12.012 7.281 0.989 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.938 9.636 0.620 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.372 7.358 1.225 1.00 0.00 C ATOM 280 CE2 PHE A 22 -13.297 9.719 0.855 1.00 0.00 C ATOM 281 CZ PHE A 22 -14.015 8.579 1.159 1.00 0.00 C ATOM 0 H PHE A 22 -9.047 5.756 0.103 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.129 7.886 -1.650 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.324 7.837 1.274 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.392 9.339 0.373 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.514 6.324 1.043 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -11.382 10.531 0.384 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -13.931 6.465 1.461 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.797 10.675 0.801 1.00 0.00 H new ATOM 0 HZ PHE A 22 -15.077 8.642 1.345 1.00 0.00 H new ATOM 291 N LYS A 23 -7.874 9.022 -2.002 1.00 0.00 N ATOM 292 CA LYS A 23 -6.564 9.458 -2.471 1.00 0.00 C ATOM 293 C LYS A 23 -5.607 9.662 -1.301 1.00 0.00 C ATOM 294 O LYS A 23 -4.571 9.003 -1.213 1.00 0.00 O ATOM 295 CB LYS A 23 -6.693 10.757 -3.270 1.00 0.00 C ATOM 296 CG LYS A 23 -5.358 11.374 -3.648 1.00 0.00 C ATOM 297 CD LYS A 23 -5.467 12.210 -4.912 1.00 0.00 C ATOM 298 CE LYS A 23 -5.217 11.372 -6.157 1.00 0.00 C ATOM 299 NZ LYS A 23 -5.786 12.008 -7.377 1.00 0.00 N ATOM 0 H LYS A 23 -8.644 9.633 -2.274 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.159 8.679 -3.117 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.263 10.560 -4.178 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.264 11.478 -2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.999 11.997 -2.829 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.620 10.585 -3.795 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.458 12.660 -4.968 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.748 13.028 -4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.145 11.228 -6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.657 10.384 -6.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.595 11.406 -8.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.813 12.122 -7.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.348 12.941 -7.519 1.00 0.00 H new ATOM 313 N SER A 24 -5.962 10.577 -0.404 1.00 0.00 N ATOM 314 CA SER A 24 -5.133 10.868 0.759 1.00 0.00 C ATOM 315 C SER A 24 -4.491 9.595 1.302 1.00 0.00 C ATOM 316 O SER A 24 -3.289 9.556 1.562 1.00 0.00 O ATOM 317 CB SER A 24 -5.968 11.538 1.852 1.00 0.00 C ATOM 318 OG SER A 24 -7.022 10.692 2.278 1.00 0.00 O ATOM 0 H SER A 24 -6.818 11.129 -0.461 1.00 0.00 H new ATOM 0 HA SER A 24 -4.341 11.549 0.448 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.331 11.786 2.701 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.379 12.476 1.477 1.00 0.00 H new ATOM 0 HG SER A 24 -7.540 11.142 2.978 1.00 0.00 H new ATOM 324 N GLN A 25 -5.303 8.556 1.470 1.00 0.00 N ATOM 325 CA GLN A 25 -4.816 7.281 1.982 1.00 0.00 C ATOM 326 C GLN A 25 -3.633 6.780 1.159 1.00 0.00 C ATOM 327 O GLN A 25 -2.654 6.271 1.706 1.00 0.00 O ATOM 328 CB GLN A 25 -5.937 6.241 1.972 1.00 0.00 C ATOM 329 CG GLN A 25 -7.162 6.659 2.770 1.00 0.00 C ATOM 330 CD GLN A 25 -8.185 5.547 2.893 1.00 0.00 C ATOM 331 OE1 GLN A 25 -9.111 5.448 2.087 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.024 4.703 3.905 1.00 0.00 N ATOM 0 H GLN A 25 -6.301 8.572 1.259 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.482 7.434 3.008 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.234 6.049 0.941 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.555 5.303 2.374 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.852 6.974 3.766 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.625 7.522 2.292 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.242 4.822 4.549 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.682 3.935 4.038 1.00 0.00 H new ATOM 341 N LEU A 26 -3.731 6.926 -0.157 1.00 0.00 N ATOM 342 CA LEU A 26 -2.670 6.488 -1.057 1.00 0.00 C ATOM 343 C LEU A 26 -1.474 7.433 -0.989 1.00 0.00 C ATOM 344 O LEU A 26 -0.324 7.001 -1.071 1.00 0.00 O ATOM 345 CB LEU A 26 -3.192 6.409 -2.493 1.00 0.00 C ATOM 346 CG LEU A 26 -2.147 6.118 -3.571 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.494 4.766 -3.331 1.00 0.00 C ATOM 348 CD2 LEU A 26 -2.780 6.169 -4.954 1.00 0.00 C ATOM 0 H LEU A 26 -4.535 7.345 -0.625 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.345 5.497 -0.741 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.957 5.634 -2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.680 7.353 -2.734 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.375 6.885 -3.518 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.753 4.577 -4.108 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.006 4.766 -2.357 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.254 3.985 -3.356 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.022 5.960 -5.709 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.573 5.424 -5.019 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.199 7.160 -5.126 1.00 0.00 H new ATOM 360 N ILE A 27 -1.754 8.723 -0.839 1.00 0.00 N ATOM 361 CA ILE A 27 -0.702 9.728 -0.757 1.00 0.00 C ATOM 362 C ILE A 27 0.233 9.451 0.416 1.00 0.00 C ATOM 363 O ILE A 27 1.448 9.615 0.307 1.00 0.00 O ATOM 364 CB ILE A 27 -1.286 11.145 -0.609 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.428 11.356 -1.606 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.200 12.190 -0.810 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.085 10.929 -3.016 1.00 0.00 C ATOM 0 H ILE A 27 -2.701 9.097 -0.772 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.139 9.672 -1.689 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.684 11.254 0.400 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.302 10.799 -1.269 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.705 12.410 -1.611 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.629 13.186 -0.702 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.583 12.049 -0.064 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.226 12.085 -1.808 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.940 11.107 -3.668 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.231 11.504 -3.373 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.837 9.868 -3.025 1.00 0.00 H new ATOM 379 N VAL A 28 -0.342 9.027 1.537 1.00 0.00 N ATOM 380 CA VAL A 28 0.440 8.724 2.729 1.00 0.00 C ATOM 381 C VAL A 28 1.322 7.499 2.512 1.00 0.00 C ATOM 382 O VAL A 28 2.502 7.500 2.865 1.00 0.00 O ATOM 383 CB VAL A 28 -0.469 8.477 3.948 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.365 8.190 5.187 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.386 9.669 4.178 1.00 0.00 C ATOM 0 H VAL A 28 -1.346 8.886 1.644 1.00 0.00 H new ATOM 0 HA VAL A 28 1.070 9.592 2.923 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.089 7.603 3.746 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.294 8.018 6.038 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.976 7.304 5.017 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.012 9.042 5.396 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.021 9.478 5.043 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.785 10.560 4.359 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.009 9.824 3.297 1.00 0.00 H new ATOM 395 N HIS A 29 0.742 6.455 1.927 1.00 0.00 N ATOM 396 CA HIS A 29 1.477 5.224 1.661 1.00 0.00 C ATOM 397 C HIS A 29 2.509 5.434 0.558 1.00 0.00 C ATOM 398 O HIS A 29 3.537 4.757 0.517 1.00 0.00 O ATOM 399 CB HIS A 29 0.512 4.105 1.265 1.00 0.00 C ATOM 400 CG HIS A 29 1.150 3.026 0.447 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.720 1.899 1.000 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.304 2.904 -0.893 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.199 1.132 0.037 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.959 1.719 -1.121 1.00 0.00 N ATOM 0 H HIS A 29 -0.233 6.437 1.629 1.00 0.00 H new ATOM 0 HA HIS A 29 2.000 4.938 2.574 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.090 3.664 2.168 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.317 4.534 0.702 1.00 0.00 H new ATOM 0 HD2 HIS A 29 0.973 3.608 -1.643 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.701 0.186 0.174 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.218 1.352 -2.037 1.00 0.00 H new ATOM 412 N LYS A 30 2.230 6.377 -0.336 1.00 0.00 N ATOM 413 CA LYS A 30 3.133 6.679 -1.439 1.00 0.00 C ATOM 414 C LYS A 30 4.394 7.374 -0.936 1.00 0.00 C ATOM 415 O LYS A 30 5.477 7.196 -1.492 1.00 0.00 O ATOM 416 CB LYS A 30 2.431 7.560 -2.475 1.00 0.00 C ATOM 417 CG LYS A 30 1.579 6.779 -3.461 1.00 0.00 C ATOM 418 CD LYS A 30 1.403 7.535 -4.767 1.00 0.00 C ATOM 419 CE LYS A 30 0.655 6.702 -5.796 1.00 0.00 C ATOM 420 NZ LYS A 30 0.786 7.268 -7.168 1.00 0.00 N ATOM 0 H LYS A 30 1.384 6.946 -0.317 1.00 0.00 H new ATOM 0 HA LYS A 30 3.420 5.738 -1.907 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.801 8.284 -1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.182 8.127 -3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.043 5.813 -3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.602 6.579 -3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.859 8.461 -4.582 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.380 7.813 -5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.038 5.682 -5.786 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.399 6.649 -5.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.263 6.672 -7.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.397 8.232 -7.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.790 7.295 -7.438 1.00 0.00 H new ATOM 434 N GLY A 31 4.246 8.166 0.122 1.00 0.00 N ATOM 435 CA GLY A 31 5.381 8.875 0.683 1.00 0.00 C ATOM 436 C GLY A 31 6.554 7.959 0.966 1.00 0.00 C ATOM 437 O GLY A 31 7.711 8.370 0.867 1.00 0.00 O ATOM 0 H GLY A 31 3.360 8.329 0.600 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.694 9.658 -0.008 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.077 9.367 1.607 1.00 0.00 H new ATOM 441 N VAL A 32 6.258 6.712 1.320 1.00 0.00 N ATOM 442 CA VAL A 32 7.297 5.735 1.619 1.00 0.00 C ATOM 443 C VAL A 32 8.233 5.546 0.430 1.00 0.00 C ATOM 444 O VAL A 32 9.398 5.183 0.594 1.00 0.00 O ATOM 445 CB VAL A 32 6.692 4.371 2.004 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.536 4.555 2.975 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.241 3.620 0.761 1.00 0.00 C ATOM 0 H VAL A 32 5.306 6.355 1.407 1.00 0.00 H new ATOM 0 HA VAL A 32 7.863 6.125 2.465 1.00 0.00 H new ATOM 0 HB VAL A 32 7.460 3.778 2.500 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.121 3.581 3.236 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.894 5.050 3.878 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.763 5.166 2.509 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.816 2.659 1.051 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.487 4.206 0.235 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.096 3.456 0.105 1.00 0.00 H new ATOM 457 N HIS A 33 7.715 5.795 -0.768 1.00 0.00 N ATOM 458 CA HIS A 33 8.504 5.653 -1.987 1.00 0.00 C ATOM 459 C HIS A 33 9.075 6.999 -2.424 1.00 0.00 C ATOM 460 O HIS A 33 10.291 7.172 -2.509 1.00 0.00 O ATOM 461 CB HIS A 33 7.649 5.060 -3.107 1.00 0.00 C ATOM 462 CG HIS A 33 6.791 3.916 -2.665 1.00 0.00 C ATOM 463 ND1 HIS A 33 5.445 3.793 -2.598 1.00 0.00 N flip ATOM 464 CD2 HIS A 33 7.306 2.716 -2.220 1.00 0.00 C flip ATOM 465 CE1 HIS A 33 5.174 2.534 -2.120 1.00 0.00 C flip ATOM 466 NE2 HIS A 33 6.314 1.905 -1.901 1.00 0.00 N flip ATOM 0 H HIS A 33 6.753 6.096 -0.921 1.00 0.00 H new ATOM 0 HA HIS A 33 9.333 4.977 -1.777 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.012 5.843 -3.520 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.302 4.723 -3.912 1.00 0.00 H new ATOM 0 HD2 HIS A 33 8.357 2.477 -2.144 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.189 2.125 -1.951 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.412 0.954 -1.546 1.00 0.00 H new