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 13 CYS SG : rot 100:sc= -0.361! USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= 0.077 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -4.34! C(o=-11!,f=-13!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -5.94! C(o=-13!,f=-11!) 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 14 ASN : amide:sc= -0.0751 K(o=-0.075,f=-0.76) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.017 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= -0.0419 K(o=-0.042,f=-1.6!) USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0258) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.104 0.028 -5.554 1.00 0.00 N ATOM 82 CA LYS A 9 -10.431 1.233 -5.083 1.00 0.00 C ATOM 83 C LYS A 9 -9.833 2.013 -6.250 1.00 0.00 C ATOM 84 O LYS A 9 -8.924 1.548 -6.938 1.00 0.00 O ATOM 85 CB LYS A 9 -9.332 0.870 -4.082 1.00 0.00 C ATOM 86 CG LYS A 9 -9.844 0.655 -2.669 1.00 0.00 C ATOM 87 CD LYS A 9 -8.991 -0.351 -1.914 1.00 0.00 C ATOM 88 CE LYS A 9 -9.647 -0.768 -0.607 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.833 -1.778 0.125 1.00 0.00 N ATOM 0 HA LYS A 9 -11.171 1.863 -4.589 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.830 -0.037 -4.419 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.585 1.663 -4.072 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.848 1.605 -2.134 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.876 0.305 -2.704 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.827 -1.230 -2.537 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.012 0.082 -1.709 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.790 0.109 0.024 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.636 -1.178 -0.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.314 -2.036 1.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.718 -2.626 -0.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.898 -1.378 0.343 1.00 0.00 H new ATOM 103 N PRO A 10 -10.353 3.228 -6.479 1.00 0.00 N ATOM 104 CA PRO A 10 -9.884 4.099 -7.561 1.00 0.00 C ATOM 105 C PRO A 10 -8.481 4.639 -7.303 1.00 0.00 C ATOM 106 O PRO A 10 -7.968 5.453 -8.072 1.00 0.00 O ATOM 107 CB PRO A 10 -10.904 5.240 -7.566 1.00 0.00 C ATOM 108 CG PRO A 10 -11.443 5.271 -6.177 1.00 0.00 C ATOM 109 CD PRO A 10 -11.438 3.846 -5.699 1.00 0.00 C ATOM 0 HA PRO A 10 -9.814 3.568 -8.510 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.436 6.188 -7.831 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.695 5.061 -8.294 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.828 5.900 -5.534 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.451 5.685 -6.159 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.249 3.782 -4.627 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.394 3.357 -5.884 1.00 0.00 H new ATOM 117 N TYR A 11 -7.866 4.181 -6.219 1.00 0.00 N ATOM 118 CA TYR A 11 -6.523 4.621 -5.859 1.00 0.00 C ATOM 119 C TYR A 11 -5.640 3.431 -5.495 1.00 0.00 C ATOM 120 O TYR A 11 -5.832 2.795 -4.459 1.00 0.00 O ATOM 121 CB TYR A 11 -6.582 5.604 -4.689 1.00 0.00 C ATOM 122 CG TYR A 11 -7.480 6.794 -4.942 1.00 0.00 C ATOM 123 CD1 TYR A 11 -8.838 6.738 -4.653 1.00 0.00 C ATOM 124 CD2 TYR A 11 -6.970 7.974 -5.469 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.662 7.823 -4.884 1.00 0.00 C ATOM 126 CE2 TYR A 11 -7.786 9.064 -5.701 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.131 8.983 -5.407 1.00 0.00 C ATOM 128 OH TYR A 11 -9.949 10.066 -5.637 1.00 0.00 O ATOM 0 H TYR A 11 -8.276 3.505 -5.574 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.088 5.122 -6.724 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.932 5.078 -3.801 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.574 5.959 -4.473 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.256 5.832 -4.241 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.917 8.040 -5.701 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.716 7.763 -4.656 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.373 9.974 -6.110 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.419 10.803 -6.006 1.00 0.00 H new ATOM 138 N SER A 12 -4.670 3.138 -6.355 1.00 0.00 N ATOM 139 CA SER A 12 -3.757 2.023 -6.127 1.00 0.00 C ATOM 140 C SER A 12 -2.309 2.457 -6.331 1.00 0.00 C ATOM 141 O SER A 12 -2.003 3.242 -7.229 1.00 0.00 O ATOM 142 CB SER A 12 -4.091 0.863 -7.067 1.00 0.00 C ATOM 143 OG SER A 12 -5.492 0.677 -7.170 1.00 0.00 O ATOM 0 H SER A 12 -4.496 3.657 -7.216 1.00 0.00 H new ATOM 0 HA SER A 12 -3.877 1.692 -5.096 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.674 1.059 -8.055 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.626 -0.052 -6.700 1.00 0.00 H new ATOM 0 HG SER A 12 -5.679 -0.069 -7.778 1.00 0.00 H new ATOM 149 N CYS A 13 -1.420 1.939 -5.489 1.00 0.00 N ATOM 150 CA CYS A 13 -0.003 2.271 -5.574 1.00 0.00 C ATOM 151 C CYS A 13 0.622 1.674 -6.832 1.00 0.00 C ATOM 152 O CYS A 13 0.065 0.760 -7.439 1.00 0.00 O ATOM 153 CB CYS A 13 0.737 1.764 -4.334 1.00 0.00 C ATOM 154 SG CYS A 13 2.549 1.917 -4.435 1.00 0.00 S ATOM 0 H CYS A 13 -1.656 1.288 -4.740 1.00 0.00 H new ATOM 0 HA CYS A 13 0.087 3.356 -5.625 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.385 2.316 -3.463 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.480 0.717 -4.173 1.00 0.00 H new ATOM 0 HG CYS A 13 2.933 2.971 -3.777 1.00 0.00 H new ATOM 159 N ASN A 14 1.782 2.197 -7.216 1.00 0.00 N ATOM 160 CA ASN A 14 2.482 1.716 -8.401 1.00 0.00 C ATOM 161 C ASN A 14 3.896 1.262 -8.051 1.00 0.00 C ATOM 162 O ASN A 14 4.425 0.328 -8.653 1.00 0.00 O ATOM 163 CB ASN A 14 2.536 2.812 -9.467 1.00 0.00 C ATOM 164 CG ASN A 14 1.221 3.557 -9.597 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.147 2.962 -9.518 1.00 0.00 O ATOM 166 ND2 ASN A 14 1.302 4.867 -9.798 1.00 0.00 N ATOM 0 H ASN A 14 2.257 2.954 -6.724 1.00 0.00 H new ATOM 0 HA ASN A 14 1.932 0.861 -8.795 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.328 3.519 -9.218 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.796 2.368 -10.428 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.451 5.422 -9.894 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.215 5.318 -9.857 1.00 0.00 H new ATOM 173 N GLU A 15 4.501 1.929 -7.073 1.00 0.00 N ATOM 174 CA GLU A 15 5.853 1.594 -6.643 1.00 0.00 C ATOM 175 C GLU A 15 5.921 0.158 -6.132 1.00 0.00 C ATOM 176 O GLU A 15 6.474 -0.723 -6.791 1.00 0.00 O ATOM 177 CB GLU A 15 6.318 2.559 -5.550 1.00 0.00 C ATOM 178 CG GLU A 15 6.063 4.020 -5.879 1.00 0.00 C ATOM 179 CD GLU A 15 7.268 4.697 -6.503 1.00 0.00 C ATOM 180 OE1 GLU A 15 8.406 4.302 -6.173 1.00 0.00 O ATOM 181 OE2 GLU A 15 7.074 5.621 -7.320 1.00 0.00 O ATOM 0 H GLU A 15 4.076 2.704 -6.564 1.00 0.00 H new ATOM 0 HA GLU A 15 6.514 1.686 -7.504 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.810 2.311 -4.618 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.385 2.415 -5.379 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.216 4.092 -6.562 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.784 4.550 -4.968 1.00 0.00 H new ATOM 188 N CYS A 16 5.355 -0.071 -4.952 1.00 0.00 N ATOM 189 CA CYS A 16 5.351 -1.399 -4.349 1.00 0.00 C ATOM 190 C CYS A 16 4.028 -2.112 -4.613 1.00 0.00 C ATOM 191 O CYS A 16 3.917 -3.324 -4.433 1.00 0.00 O ATOM 192 CB CYS A 16 5.598 -1.299 -2.843 1.00 0.00 C ATOM 193 SG CYS A 16 4.181 -0.650 -1.899 1.00 0.00 S ATOM 0 H CYS A 16 4.893 0.646 -4.394 1.00 0.00 H new ATOM 0 HA CYS A 16 6.153 -1.980 -4.804 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.853 -2.287 -2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.462 -0.657 -2.669 1.00 0.00 H new ATOM 0 HG CYS A 16 4.486 -0.604 -0.636 1.00 0.00 H new ATOM 198 N GLY A 17 3.026 -1.349 -5.041 1.00 0.00 N ATOM 199 CA GLY A 17 1.724 -1.925 -5.323 1.00 0.00 C ATOM 200 C GLY A 17 0.824 -1.948 -4.104 1.00 0.00 C ATOM 201 O GLY A 17 1.191 -2.492 -3.062 1.00 0.00 O ATOM 0 H GLY A 17 3.093 -0.343 -5.197 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.242 -1.354 -6.116 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.853 -2.941 -5.695 1.00 0.00 H new ATOM 205 N LYS A 18 -0.358 -1.354 -4.231 1.00 0.00 N ATOM 206 CA LYS A 18 -1.314 -1.307 -3.131 1.00 0.00 C ATOM 207 C LYS A 18 -2.631 -0.683 -3.581 1.00 0.00 C ATOM 208 O LYS A 18 -2.735 -0.165 -4.692 1.00 0.00 O ATOM 209 CB LYS A 18 -0.735 -0.513 -1.958 1.00 0.00 C ATOM 210 CG LYS A 18 -1.555 -0.623 -0.685 1.00 0.00 C ATOM 211 CD LYS A 18 -0.682 -0.502 0.553 1.00 0.00 C ATOM 212 CE LYS A 18 -1.502 -0.633 1.828 1.00 0.00 C ATOM 213 NZ LYS A 18 -0.667 -1.067 2.982 1.00 0.00 N ATOM 0 H LYS A 18 -0.677 -0.898 -5.086 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.509 -2.330 -2.808 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.278 -0.862 -1.759 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.660 0.537 -2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.316 0.158 -0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.079 -1.579 -0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.088 -1.273 0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.170 0.460 0.546 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.971 0.324 2.058 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.306 -1.352 1.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.262 -1.145 3.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.240 -1.992 2.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.085 -0.368 3.149 1.00 0.00 H new ATOM 227 N ALA A 19 -3.633 -0.735 -2.710 1.00 0.00 N ATOM 228 CA ALA A 19 -4.942 -0.171 -3.016 1.00 0.00 C ATOM 229 C ALA A 19 -5.423 0.742 -1.894 1.00 0.00 C ATOM 230 O ALA A 19 -5.026 0.585 -0.739 1.00 0.00 O ATOM 231 CB ALA A 19 -5.951 -1.283 -3.264 1.00 0.00 C ATOM 0 H ALA A 19 -3.563 -1.162 -1.786 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.849 0.429 -3.921 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.924 -0.847 -3.491 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.621 -1.893 -4.105 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.032 -1.906 -2.373 1.00 0.00 H new ATOM 237 N PHE A 20 -6.281 1.696 -2.240 1.00 0.00 N ATOM 238 CA PHE A 20 -6.815 2.636 -1.261 1.00 0.00 C ATOM 239 C PHE A 20 -8.157 3.197 -1.722 1.00 0.00 C ATOM 240 O PHE A 20 -8.341 3.515 -2.897 1.00 0.00 O ATOM 241 CB PHE A 20 -5.825 3.779 -1.027 1.00 0.00 C ATOM 242 CG PHE A 20 -4.511 3.327 -0.458 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.338 3.209 0.912 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.449 3.019 -1.292 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.130 2.794 1.438 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.238 2.603 -0.771 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.079 2.490 0.596 1.00 0.00 C ATOM 0 H PHE A 20 -6.621 1.839 -3.191 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.968 2.099 -0.325 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.645 4.292 -1.972 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.274 4.505 -0.350 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.157 3.444 1.576 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.568 3.105 -2.362 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.008 2.707 2.508 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.417 2.367 -1.432 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.134 2.164 1.006 1.00 0.00 H new ATOM 257 N THR A 21 -9.095 3.315 -0.787 1.00 0.00 N ATOM 258 CA THR A 21 -10.421 3.835 -1.096 1.00 0.00 C ATOM 259 C THR A 21 -10.393 5.350 -1.261 1.00 0.00 C ATOM 260 O THR A 21 -11.123 5.909 -2.080 1.00 0.00 O ATOM 261 CB THR A 21 -11.438 3.469 0.002 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.350 2.072 0.306 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.854 3.810 -0.436 1.00 0.00 C ATOM 0 H THR A 21 -8.960 3.057 0.191 1.00 0.00 H new ATOM 0 HA THR A 21 -10.729 3.375 -2.035 1.00 0.00 H new ATOM 0 HB THR A 21 -11.201 4.050 0.894 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.998 1.848 1.006 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.554 3.543 0.356 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.925 4.879 -0.637 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.099 3.253 -1.340 1.00 0.00 H new ATOM 271 N PHE A 22 -9.544 6.010 -0.480 1.00 0.00 N ATOM 272 CA PHE A 22 -9.420 7.462 -0.541 1.00 0.00 C ATOM 273 C PHE A 22 -8.040 7.870 -1.048 1.00 0.00 C ATOM 274 O PHE A 22 -7.042 7.207 -0.767 1.00 0.00 O ATOM 275 CB PHE A 22 -9.670 8.074 0.839 1.00 0.00 C ATOM 276 CG PHE A 22 -11.118 8.083 1.238 1.00 0.00 C ATOM 277 CD1 PHE A 22 -12.064 8.720 0.450 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.534 7.454 2.401 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.397 8.730 0.814 1.00 0.00 C ATOM 280 CE2 PHE A 22 -12.866 7.461 2.769 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.799 8.100 1.975 1.00 0.00 C ATOM 0 H PHE A 22 -8.932 5.563 0.202 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.169 7.837 -1.239 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.100 7.518 1.583 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.293 9.097 0.848 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.756 9.214 -0.459 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -10.810 6.953 3.026 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.124 9.230 0.191 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.178 6.967 3.677 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.840 8.107 2.262 1.00 0.00 H new ATOM 291 N LYS A 23 -7.993 8.965 -1.798 1.00 0.00 N ATOM 292 CA LYS A 23 -6.737 9.464 -2.346 1.00 0.00 C ATOM 293 C LYS A 23 -5.716 9.702 -1.237 1.00 0.00 C ATOM 294 O LYS A 23 -4.656 9.076 -1.212 1.00 0.00 O ATOM 295 CB LYS A 23 -6.974 10.762 -3.121 1.00 0.00 C ATOM 296 CG LYS A 23 -5.716 11.331 -3.754 1.00 0.00 C ATOM 297 CD LYS A 23 -6.040 12.180 -4.973 1.00 0.00 C ATOM 298 CE LYS A 23 -4.914 12.141 -5.994 1.00 0.00 C ATOM 299 NZ LYS A 23 -5.160 13.076 -7.127 1.00 0.00 N ATOM 0 H LYS A 23 -8.811 9.525 -2.041 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.341 8.709 -3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.713 10.580 -3.901 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.400 11.505 -2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.180 11.934 -3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.052 10.516 -4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.962 11.822 -5.432 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.217 13.210 -4.664 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.973 12.399 -5.507 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.806 11.126 -6.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.370 13.020 -7.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.044 12.814 -7.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.237 14.048 -6.765 1.00 0.00 H new ATOM 313 N SER A 24 -6.043 10.608 -0.322 1.00 0.00 N ATOM 314 CA SER A 24 -5.154 10.930 0.788 1.00 0.00 C ATOM 315 C SER A 24 -4.521 9.665 1.361 1.00 0.00 C ATOM 316 O SER A 24 -3.325 9.632 1.646 1.00 0.00 O ATOM 317 CB SER A 24 -5.920 11.672 1.885 1.00 0.00 C ATOM 318 OG SER A 24 -6.477 12.878 1.390 1.00 0.00 O ATOM 0 H SER A 24 -6.918 11.133 -0.327 1.00 0.00 H new ATOM 0 HA SER A 24 -4.360 11.574 0.410 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.713 11.034 2.274 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.250 11.891 2.716 1.00 0.00 H new ATOM 0 HG SER A 24 -6.963 13.333 2.109 1.00 0.00 H new ATOM 324 N GLN A 25 -5.335 8.627 1.526 1.00 0.00 N ATOM 325 CA GLN A 25 -4.855 7.360 2.066 1.00 0.00 C ATOM 326 C GLN A 25 -3.721 6.800 1.214 1.00 0.00 C ATOM 327 O GLN A 25 -2.766 6.222 1.735 1.00 0.00 O ATOM 328 CB GLN A 25 -6.000 6.348 2.141 1.00 0.00 C ATOM 329 CG GLN A 25 -6.991 6.633 3.258 1.00 0.00 C ATOM 330 CD GLN A 25 -7.819 5.418 3.628 1.00 0.00 C ATOM 331 OE1 GLN A 25 -7.647 4.339 3.059 1.00 0.00 O ATOM 332 NE2 GLN A 25 -8.724 5.586 4.585 1.00 0.00 N ATOM 0 H GLN A 25 -6.328 8.638 1.294 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.474 7.543 3.071 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.531 6.341 1.189 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.584 5.350 2.282 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.450 6.981 4.138 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.655 7.441 2.952 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.833 6.497 5.030 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.310 4.804 4.876 1.00 0.00 H new ATOM 341 N LEU A 26 -3.832 6.974 -0.098 1.00 0.00 N ATOM 342 CA LEU A 26 -2.815 6.486 -1.023 1.00 0.00 C ATOM 343 C LEU A 26 -1.584 7.387 -1.005 1.00 0.00 C ATOM 344 O LEU A 26 -0.454 6.908 -0.912 1.00 0.00 O ATOM 345 CB LEU A 26 -3.383 6.408 -2.441 1.00 0.00 C ATOM 346 CG LEU A 26 -2.360 6.442 -3.577 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.659 5.099 -3.706 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.031 6.824 -4.889 1.00 0.00 C ATOM 0 H LEU A 26 -4.616 7.449 -0.545 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.516 5.488 -0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.963 5.489 -2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.077 7.237 -2.579 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.611 7.198 -3.342 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.935 5.143 -4.520 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.144 4.866 -2.774 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.395 4.323 -3.917 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.288 6.843 -5.686 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.802 6.092 -5.130 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.484 7.811 -4.792 1.00 0.00 H new ATOM 360 N ILE A 27 -1.812 8.693 -1.093 1.00 0.00 N ATOM 361 CA ILE A 27 -0.722 9.661 -1.084 1.00 0.00 C ATOM 362 C ILE A 27 0.215 9.421 0.095 1.00 0.00 C ATOM 363 O ILE A 27 1.436 9.488 -0.046 1.00 0.00 O ATOM 364 CB ILE A 27 -1.252 11.105 -1.018 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.498 11.255 -1.894 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.173 12.086 -1.450 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.408 10.506 -3.205 1.00 0.00 C ATOM 0 H ILE A 27 -2.742 9.105 -1.171 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.173 9.527 -2.016 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.527 11.328 0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.367 10.899 -1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.663 12.313 -2.100 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.563 13.102 -1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.689 11.994 -0.789 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.130 11.866 -2.474 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.325 10.657 -3.774 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.559 10.878 -3.779 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.274 9.442 -3.008 1.00 0.00 H new ATOM 379 N VAL A 28 -0.365 9.139 1.257 1.00 0.00 N ATOM 380 CA VAL A 28 0.419 8.886 2.461 1.00 0.00 C ATOM 381 C VAL A 28 1.292 7.647 2.297 1.00 0.00 C ATOM 382 O VAL A 28 2.469 7.651 2.659 1.00 0.00 O ATOM 383 CB VAL A 28 -0.488 8.703 3.692 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.346 8.404 4.929 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.351 9.937 3.906 1.00 0.00 C ATOM 0 H VAL A 28 -1.374 9.080 1.391 1.00 0.00 H new ATOM 0 HA VAL A 28 1.056 9.757 2.614 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.147 7.854 3.513 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.311 8.278 5.789 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.916 7.489 4.771 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.031 9.231 5.114 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -1.986 9.790 4.780 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.711 10.805 4.064 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.975 10.101 3.028 1.00 0.00 H new ATOM 395 N HIS A 29 0.708 6.586 1.750 1.00 0.00 N ATOM 396 CA HIS A 29 1.433 5.338 1.537 1.00 0.00 C ATOM 397 C HIS A 29 2.481 5.500 0.440 1.00 0.00 C ATOM 398 O HIS A 29 3.486 4.788 0.417 1.00 0.00 O ATOM 399 CB HIS A 29 0.462 4.216 1.170 1.00 0.00 C ATOM 400 CG HIS A 29 1.107 3.083 0.432 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.518 1.920 1.048 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.410 2.940 -0.880 1.00 0.00 C ATOM 403 CE1 HIS A 29 2.047 1.111 0.147 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.994 1.707 -1.030 1.00 0.00 N ATOM 0 H HIS A 29 -0.265 6.565 1.446 1.00 0.00 H new ATOM 0 HA HIS A 29 1.941 5.078 2.465 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.003 3.831 2.081 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.341 4.627 0.558 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.226 3.662 -1.662 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.454 0.129 0.340 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.332 1.315 -1.909 1.00 0.00 H new ATOM 412 N LYS A 30 2.240 6.438 -0.468 1.00 0.00 N ATOM 413 CA LYS A 30 3.162 6.694 -1.568 1.00 0.00 C ATOM 414 C LYS A 30 4.441 7.355 -1.064 1.00 0.00 C ATOM 415 O LYS A 30 5.510 7.189 -1.650 1.00 0.00 O ATOM 416 CB LYS A 30 2.497 7.583 -2.622 1.00 0.00 C ATOM 417 CG LYS A 30 1.447 6.863 -3.450 1.00 0.00 C ATOM 418 CD LYS A 30 1.106 7.635 -4.713 1.00 0.00 C ATOM 419 CE LYS A 30 0.423 8.955 -4.392 1.00 0.00 C ATOM 420 NZ LYS A 30 0.330 9.837 -5.589 1.00 0.00 N ATOM 0 H LYS A 30 1.413 7.035 -0.464 1.00 0.00 H new ATOM 0 HA LYS A 30 3.423 5.737 -2.020 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.034 8.436 -2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.264 7.979 -3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.810 5.870 -3.716 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.545 6.723 -2.854 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.016 7.824 -5.282 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.455 7.031 -5.345 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.577 8.762 -4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.976 9.468 -3.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.016 10.775 -5.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.270 9.933 -6.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.329 9.420 -6.277 1.00 0.00 H new ATOM 434 N GLY A 31 4.323 8.105 0.028 1.00 0.00 N ATOM 435 CA GLY A 31 5.477 8.779 0.593 1.00 0.00 C ATOM 436 C GLY A 31 6.602 7.820 0.928 1.00 0.00 C ATOM 437 O GLY A 31 7.777 8.149 0.768 1.00 0.00 O ATOM 0 H GLY A 31 3.449 8.258 0.531 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.839 9.526 -0.113 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.177 9.312 1.495 1.00 0.00 H new ATOM 441 N VAL A 32 6.242 6.628 1.395 1.00 0.00 N ATOM 442 CA VAL A 32 7.230 5.618 1.754 1.00 0.00 C ATOM 443 C VAL A 32 8.258 5.435 0.643 1.00 0.00 C ATOM 444 O VAL A 32 9.417 5.110 0.902 1.00 0.00 O ATOM 445 CB VAL A 32 6.563 4.261 2.051 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.364 4.445 2.968 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.155 3.575 0.756 1.00 0.00 C ATOM 0 H VAL A 32 5.274 6.339 1.533 1.00 0.00 H new ATOM 0 HA VAL A 32 7.732 5.972 2.654 1.00 0.00 H new ATOM 0 HB VAL A 32 7.285 3.624 2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.906 3.476 3.167 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.690 4.892 3.907 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.636 5.099 2.488 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.686 2.618 0.983 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.449 4.206 0.217 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.038 3.408 0.139 1.00 0.00 H new ATOM 457 N HIS A 33 7.825 5.645 -0.596 1.00 0.00 N ATOM 458 CA HIS A 33 8.708 5.504 -1.749 1.00 0.00 C ATOM 459 C HIS A 33 9.370 6.835 -2.091 1.00 0.00 C ATOM 460 O HIS A 33 10.574 6.895 -2.344 1.00 0.00 O ATOM 461 CB HIS A 33 7.927 4.984 -2.956 1.00 0.00 C ATOM 462 CG HIS A 33 6.932 3.918 -2.612 1.00 0.00 C ATOM 463 ND1 HIS A 33 5.582 3.903 -2.708 1.00 0.00 N flip ATOM 464 CD2 HIS A 33 7.293 2.690 -2.099 1.00 0.00 C flip ATOM 465 CE1 HIS A 33 5.156 2.678 -2.258 1.00 0.00 C flip ATOM 466 NE2 HIS A 33 6.207 1.965 -1.896 1.00 0.00 N flip ATOM 0 H HIS A 33 6.869 5.913 -0.828 1.00 0.00 H new ATOM 0 HA HIS A 33 9.487 4.786 -1.494 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.406 5.817 -3.428 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.629 4.590 -3.691 1.00 0.00 H new ATOM 0 HD2 HIS A 33 8.304 2.371 -1.895 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.128 2.350 -2.208 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.184 1.016 -1.523 1.00 0.00 H new