USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 12 CYS SG : rot 160:sc= -1.04! USER MOD Set 1.2: A 14 ASN : amide:sc= -1.99 K(o=-5.6,f=-6.9!) USER MOD Set 1.3: A 15 CYS SG : rot -43:sc= -1.33! USER MOD Set 1.4: A 27 HIS : no HE2:sc= -1.27 X(o=-5.6,f=-6) USER MOD Set 1.5: A 31 CYS SG : rot 101:sc= 0.0496 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.39 X(o=-0.39,f=-0.02) USER MOD Single : A 20 SER OG : rot -34:sc= 0.172 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 29 GLN : amide:sc= -0.134 X(o=-0.13,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 120 N TYR A 9 -9.921 -1.615 1.217 1.00 0.00 N ATOM 121 CA TYR A 9 -8.570 -2.008 1.555 1.00 0.00 C ATOM 122 C TYR A 9 -8.162 -3.163 0.691 1.00 0.00 C ATOM 123 O TYR A 9 -9.009 -3.958 0.257 1.00 0.00 O ATOM 124 CB TYR A 9 -8.416 -2.401 3.035 1.00 0.00 C ATOM 125 CG TYR A 9 -8.878 -1.360 4.033 1.00 0.00 C ATOM 126 CD1 TYR A 9 -10.217 -1.251 4.385 1.00 0.00 C ATOM 127 CD2 TYR A 9 -7.969 -0.502 4.635 1.00 0.00 C ATOM 128 CE1 TYR A 9 -10.634 -0.316 5.300 1.00 0.00 C ATOM 129 CE2 TYR A 9 -8.379 0.434 5.557 1.00 0.00 C ATOM 130 CZ TYR A 9 -9.712 0.522 5.884 1.00 0.00 C ATOM 131 OH TYR A 9 -10.130 1.443 6.823 1.00 0.00 O ATOM 0 HA TYR A 9 -7.928 -1.145 1.381 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.974 -3.321 3.210 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.367 -2.624 3.227 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -10.941 -1.912 3.932 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -6.923 -0.570 4.376 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -11.679 -0.239 5.560 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.660 1.094 6.020 1.00 0.00 H new ATOM 0 HH TYR A 9 -9.360 1.958 7.141 1.00 0.00 H new ATOM 141 N ILE A 10 -6.906 -3.240 0.420 1.00 0.00 N ATOM 142 CA ILE A 10 -6.350 -4.270 -0.340 1.00 0.00 C ATOM 143 C ILE A 10 -5.066 -4.708 0.365 1.00 0.00 C ATOM 144 O ILE A 10 -4.457 -3.922 1.109 1.00 0.00 O ATOM 145 CB ILE A 10 -6.079 -3.799 -1.812 1.00 0.00 C ATOM 146 CG1 ILE A 10 -5.646 -4.961 -2.692 1.00 0.00 C ATOM 147 CG2 ILE A 10 -5.056 -2.676 -1.864 1.00 0.00 C ATOM 148 CD1 ILE A 10 -6.659 -6.066 -2.709 1.00 0.00 C ATOM 0 H ILE A 10 -6.223 -2.553 0.741 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.038 -5.112 -0.416 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.019 -3.409 -2.202 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.483 -4.604 -3.709 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.693 -5.350 -2.334 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.896 -2.378 -2.900 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.423 -1.823 -1.293 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.115 -3.021 -1.436 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.306 -6.873 -3.351 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.803 -6.443 -1.697 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.606 -5.686 -3.092 1.00 0.00 H new ATOM 160 N HIS A 11 -4.682 -5.938 0.186 1.00 0.00 N ATOM 161 CA HIS A 11 -3.495 -6.437 0.816 1.00 0.00 C ATOM 162 C HIS A 11 -2.290 -5.988 0.006 1.00 0.00 C ATOM 163 O HIS A 11 -2.129 -6.383 -1.151 1.00 0.00 O ATOM 164 CB HIS A 11 -3.532 -7.970 0.904 1.00 0.00 C ATOM 165 CG HIS A 11 -2.509 -8.561 1.840 1.00 0.00 C ATOM 166 ND1 HIS A 11 -1.289 -9.050 1.431 1.00 0.00 N ATOM 167 CD2 HIS A 11 -2.562 -8.776 3.173 1.00 0.00 C ATOM 168 CE1 HIS A 11 -0.648 -9.544 2.467 1.00 0.00 C ATOM 169 NE2 HIS A 11 -1.396 -9.390 3.537 1.00 0.00 N ATOM 0 H HIS A 11 -5.176 -6.617 -0.394 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.429 -6.044 1.831 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.526 -8.280 1.227 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.378 -8.384 -0.093 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.377 -8.511 3.831 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.330 -10.000 2.443 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.147 -9.681 4.483 1.00 0.00 H new ATOM 178 N CYS A 12 -1.475 -5.157 0.597 1.00 0.00 N ATOM 179 CA CYS A 12 -0.281 -4.689 -0.013 1.00 0.00 C ATOM 180 C CYS A 12 0.674 -5.828 -0.038 1.00 0.00 C ATOM 181 O CYS A 12 0.817 -6.528 0.942 1.00 0.00 O ATOM 182 CB CYS A 12 0.334 -3.562 0.815 1.00 0.00 C ATOM 183 SG CYS A 12 1.857 -2.835 0.091 1.00 0.00 S ATOM 0 H CYS A 12 -1.634 -4.785 1.533 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.495 -4.314 -1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.407 -2.773 0.940 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.565 -3.943 1.810 1.00 0.00 H new ATOM 0 HG CYS A 12 2.059 -1.656 0.599 1.00 0.00 H new ATOM 188 N GLU A 13 1.304 -6.008 -1.125 1.00 0.00 N ATOM 189 CA GLU A 13 2.272 -7.070 -1.284 1.00 0.00 C ATOM 190 C GLU A 13 3.638 -6.529 -0.938 1.00 0.00 C ATOM 191 O GLU A 13 4.588 -7.264 -0.699 1.00 0.00 O ATOM 192 CB GLU A 13 2.263 -7.581 -2.721 1.00 0.00 C ATOM 193 CG GLU A 13 2.527 -6.496 -3.747 1.00 0.00 C ATOM 194 CD GLU A 13 2.623 -7.026 -5.133 1.00 0.00 C ATOM 195 OE1 GLU A 13 1.583 -7.184 -5.797 1.00 0.00 O ATOM 196 OE2 GLU A 13 3.743 -7.292 -5.597 1.00 0.00 O ATOM 0 H GLU A 13 1.179 -5.428 -1.955 1.00 0.00 H new ATOM 0 HA GLU A 13 2.021 -7.900 -0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.017 -8.361 -2.826 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.297 -8.041 -2.929 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.728 -5.756 -3.700 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.454 -5.981 -3.495 1.00 0.00 H new ATOM 203 N ASN A 14 3.686 -5.225 -0.834 1.00 0.00 N ATOM 204 CA ASN A 14 4.923 -4.509 -0.655 1.00 0.00 C ATOM 205 C ASN A 14 5.305 -4.380 0.817 1.00 0.00 C ATOM 206 O ASN A 14 6.438 -4.029 1.152 1.00 0.00 O ATOM 207 CB ASN A 14 4.876 -3.162 -1.407 1.00 0.00 C ATOM 208 CG ASN A 14 4.793 -3.355 -2.911 1.00 0.00 C ATOM 209 OD1 ASN A 14 3.698 -3.414 -3.475 1.00 0.00 O ATOM 210 ND2 ASN A 14 5.919 -3.459 -3.568 1.00 0.00 N ATOM 0 H ASN A 14 2.861 -4.626 -0.871 1.00 0.00 H new ATOM 0 HA ASN A 14 5.730 -5.090 -1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.015 -2.586 -1.067 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.765 -2.580 -1.164 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.909 -3.593 -4.579 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.807 -3.406 -3.069 1.00 0.00 H new ATOM 217 N CYS A 15 4.354 -4.656 1.692 1.00 0.00 N ATOM 218 CA CYS A 15 4.641 -4.754 3.130 1.00 0.00 C ATOM 219 C CYS A 15 3.738 -5.785 3.801 1.00 0.00 C ATOM 220 O CYS A 15 3.822 -6.009 5.015 1.00 0.00 O ATOM 221 CB CYS A 15 4.543 -3.393 3.854 1.00 0.00 C ATOM 222 SG CYS A 15 2.939 -2.556 3.703 1.00 0.00 S ATOM 0 H CYS A 15 3.378 -4.817 1.443 1.00 0.00 H new ATOM 0 HA CYS A 15 5.676 -5.085 3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.758 -3.545 4.912 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.318 -2.734 3.463 1.00 0.00 H new ATOM 0 HG CYS A 15 2.517 -2.644 2.477 1.00 0.00 H new ATOM 227 N GLY A 16 2.900 -6.443 3.001 1.00 0.00 N ATOM 228 CA GLY A 16 1.953 -7.412 3.517 1.00 0.00 C ATOM 229 C GLY A 16 0.936 -6.795 4.444 1.00 0.00 C ATOM 230 O GLY A 16 0.523 -7.407 5.415 1.00 0.00 O ATOM 0 H GLY A 16 2.863 -6.317 1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.437 -7.889 2.684 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.494 -8.196 4.047 1.00 0.00 H new ATOM 234 N ARG A 17 0.521 -5.602 4.137 1.00 0.00 N ATOM 235 CA ARG A 17 -0.353 -4.870 5.023 1.00 0.00 C ATOM 236 C ARG A 17 -1.669 -4.545 4.314 1.00 0.00 C ATOM 237 O ARG A 17 -1.685 -4.347 3.111 1.00 0.00 O ATOM 238 CB ARG A 17 0.380 -3.601 5.481 1.00 0.00 C ATOM 239 CG ARG A 17 -0.337 -2.744 6.499 1.00 0.00 C ATOM 240 CD ARG A 17 -0.349 -3.390 7.877 1.00 0.00 C ATOM 241 NE ARG A 17 1.013 -3.595 8.398 1.00 0.00 N ATOM 242 CZ ARG A 17 1.321 -4.000 9.637 1.00 0.00 C ATOM 243 NH1 ARG A 17 0.363 -4.326 10.499 1.00 0.00 N ATOM 244 NH2 ARG A 17 2.594 -4.093 10.001 1.00 0.00 N ATOM 0 H ARG A 17 0.771 -5.109 3.280 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.603 -5.468 5.899 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.343 -3.894 5.898 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.586 -2.989 4.603 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.148 -1.770 6.559 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.362 -2.571 6.170 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.911 -2.762 8.568 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.866 -4.348 7.825 1.00 0.00 H new ATOM 0 HE ARG A 17 1.788 -3.413 7.761 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.616 -4.269 10.219 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.607 -4.633 11.440 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.332 -3.857 9.338 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.834 -4.401 10.943 1.00 0.00 H new ATOM 258 N ASP A 18 -2.741 -4.508 5.057 1.00 0.00 N ATOM 259 CA ASP A 18 -4.070 -4.182 4.548 1.00 0.00 C ATOM 260 C ASP A 18 -4.183 -2.698 4.535 1.00 0.00 C ATOM 261 O ASP A 18 -4.244 -2.055 5.581 1.00 0.00 O ATOM 262 CB ASP A 18 -5.109 -4.738 5.487 1.00 0.00 C ATOM 263 CG ASP A 18 -6.542 -4.495 5.083 1.00 0.00 C ATOM 264 OD1 ASP A 18 -6.990 -5.090 4.083 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.274 -3.780 5.829 1.00 0.00 O ATOM 0 H ASP A 18 -2.728 -4.706 6.057 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.220 -4.600 3.553 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.953 -5.813 5.580 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.950 -4.306 6.475 1.00 0.00 H new ATOM 270 N VAL A 19 -4.117 -2.155 3.397 1.00 0.00 N ATOM 271 CA VAL A 19 -4.101 -0.721 3.239 1.00 0.00 C ATOM 272 C VAL A 19 -5.151 -0.317 2.234 1.00 0.00 C ATOM 273 O VAL A 19 -5.476 -1.099 1.345 1.00 0.00 O ATOM 274 CB VAL A 19 -2.682 -0.260 2.797 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.590 1.257 2.669 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.657 -0.765 3.801 1.00 0.00 C ATOM 0 H VAL A 19 -4.071 -2.675 2.521 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.332 -0.236 4.187 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.478 -0.680 1.812 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.583 1.536 2.359 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.308 1.604 1.926 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.813 1.718 3.631 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.661 -0.445 3.496 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.883 -0.359 4.787 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.692 -1.854 3.840 1.00 0.00 H new ATOM 286 N SER A 20 -5.699 0.875 2.404 1.00 0.00 N ATOM 287 CA SER A 20 -6.729 1.401 1.567 1.00 0.00 C ATOM 288 C SER A 20 -6.325 1.355 0.092 1.00 0.00 C ATOM 289 O SER A 20 -5.271 1.860 -0.286 1.00 0.00 O ATOM 290 CB SER A 20 -7.023 2.821 2.000 1.00 0.00 C ATOM 291 OG SER A 20 -7.127 2.889 3.419 1.00 0.00 O ATOM 0 H SER A 20 -5.422 1.510 3.153 1.00 0.00 H new ATOM 0 HA SER A 20 -7.625 0.790 1.671 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.232 3.486 1.653 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.951 3.164 1.543 1.00 0.00 H new ATOM 0 HG SER A 20 -7.517 2.057 3.759 1.00 0.00 H new ATOM 297 N ALA A 21 -7.186 0.761 -0.711 1.00 0.00 N ATOM 298 CA ALA A 21 -6.980 0.551 -2.132 1.00 0.00 C ATOM 299 C ALA A 21 -6.753 1.867 -2.848 1.00 0.00 C ATOM 300 O ALA A 21 -5.829 1.995 -3.649 1.00 0.00 O ATOM 301 CB ALA A 21 -8.179 -0.176 -2.713 1.00 0.00 C ATOM 0 H ALA A 21 -8.080 0.398 -0.381 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.088 -0.059 -2.273 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.026 -0.335 -3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.296 -1.139 -2.216 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.077 0.423 -2.560 1.00 0.00 H new ATOM 307 N ASN A 22 -7.567 2.849 -2.517 1.00 0.00 N ATOM 308 CA ASN A 22 -7.462 4.205 -3.087 1.00 0.00 C ATOM 309 C ASN A 22 -6.119 4.851 -2.708 1.00 0.00 C ATOM 310 O ASN A 22 -5.572 5.681 -3.431 1.00 0.00 O ATOM 311 CB ASN A 22 -8.606 5.082 -2.547 1.00 0.00 C ATOM 312 CG ASN A 22 -8.623 6.493 -3.124 1.00 0.00 C ATOM 313 OD1 ASN A 22 -8.281 6.719 -4.285 1.00 0.00 O ATOM 314 ND2 ASN A 22 -9.020 7.443 -2.327 1.00 0.00 N ATOM 0 H ASN A 22 -8.327 2.743 -1.845 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.527 4.127 -4.172 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.558 4.598 -2.767 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.523 5.144 -1.462 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.054 8.407 -2.659 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.297 7.224 -1.370 1.00 0.00 H new ATOM 321 N ARG A 23 -5.576 4.430 -1.600 1.00 0.00 N ATOM 322 CA ARG A 23 -4.373 5.026 -1.073 1.00 0.00 C ATOM 323 C ARG A 23 -3.151 4.215 -1.436 1.00 0.00 C ATOM 324 O ARG A 23 -2.048 4.668 -1.208 1.00 0.00 O ATOM 325 CB ARG A 23 -4.465 5.140 0.455 1.00 0.00 C ATOM 326 CG ARG A 23 -5.627 5.987 0.950 1.00 0.00 C ATOM 327 CD ARG A 23 -5.524 7.414 0.460 1.00 0.00 C ATOM 328 NE ARG A 23 -6.676 8.216 0.862 1.00 0.00 N ATOM 329 CZ ARG A 23 -6.830 9.509 0.599 1.00 0.00 C ATOM 330 NH1 ARG A 23 -5.891 10.169 -0.056 1.00 0.00 N ATOM 331 NH2 ARG A 23 -7.915 10.132 1.003 1.00 0.00 N ATOM 0 H ARG A 23 -5.951 3.667 -1.036 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.276 6.018 -1.514 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.554 4.139 0.878 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.535 5.564 0.833 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.566 5.552 0.609 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.647 5.976 2.040 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.613 7.867 0.852 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.441 7.419 -0.627 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.418 7.749 1.384 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.046 9.686 -0.361 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.011 11.162 -0.257 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.634 9.623 1.516 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.037 11.125 0.803 1.00 0.00 H new ATOM 345 N LEU A 24 -3.352 3.042 -2.040 1.00 0.00 N ATOM 346 CA LEU A 24 -2.266 2.089 -2.290 1.00 0.00 C ATOM 347 C LEU A 24 -1.156 2.714 -3.136 1.00 0.00 C ATOM 348 O LEU A 24 -0.001 2.491 -2.869 1.00 0.00 O ATOM 349 CB LEU A 24 -2.805 0.782 -2.918 1.00 0.00 C ATOM 350 CG LEU A 24 -2.027 -0.544 -2.626 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.622 -0.578 -3.225 1.00 0.00 C ATOM 352 CD2 LEU A 24 -1.977 -0.832 -1.128 1.00 0.00 C ATOM 0 H LEU A 24 -4.265 2.726 -2.368 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.823 1.828 -1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.833 0.648 -2.581 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.839 0.919 -3.999 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.591 -1.332 -3.125 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.145 -1.527 -2.981 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.686 -0.472 -4.308 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.031 0.241 -2.814 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.431 -1.759 -0.954 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.473 -0.012 -0.616 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.992 -0.931 -0.742 1.00 0.00 H new ATOM 364 N ALA A 25 -1.526 3.513 -4.118 1.00 0.00 N ATOM 365 CA ALA A 25 -0.557 4.227 -4.969 1.00 0.00 C ATOM 366 C ALA A 25 0.409 5.098 -4.132 1.00 0.00 C ATOM 367 O ALA A 25 1.639 4.881 -4.136 1.00 0.00 O ATOM 368 CB ALA A 25 -1.294 5.096 -5.977 1.00 0.00 C ATOM 0 H ALA A 25 -2.501 3.694 -4.359 1.00 0.00 H new ATOM 0 HA ALA A 25 0.038 3.479 -5.493 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.571 5.620 -6.602 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.928 4.469 -6.603 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.911 5.822 -5.449 1.00 0.00 H new ATOM 374 N ALA A 26 -0.154 6.035 -3.371 1.00 0.00 N ATOM 375 CA ALA A 26 0.640 6.952 -2.548 1.00 0.00 C ATOM 376 C ALA A 26 1.325 6.172 -1.443 1.00 0.00 C ATOM 377 O ALA A 26 2.494 6.419 -1.092 1.00 0.00 O ATOM 378 CB ALA A 26 -0.244 8.038 -1.970 1.00 0.00 C ATOM 0 H ALA A 26 -1.161 6.181 -3.306 1.00 0.00 H new ATOM 0 HA ALA A 26 1.400 7.429 -3.167 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.359 8.712 -1.361 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.708 8.599 -2.781 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.019 7.585 -1.352 1.00 0.00 H new ATOM 384 N HIS A 27 0.604 5.185 -0.938 1.00 0.00 N ATOM 385 CA HIS A 27 1.117 4.279 0.049 1.00 0.00 C ATOM 386 C HIS A 27 2.343 3.604 -0.484 1.00 0.00 C ATOM 387 O HIS A 27 3.297 3.481 0.212 1.00 0.00 O ATOM 388 CB HIS A 27 0.070 3.205 0.453 1.00 0.00 C ATOM 389 CG HIS A 27 0.652 2.059 1.234 1.00 0.00 C ATOM 390 ND1 HIS A 27 0.918 2.097 2.575 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.148 0.900 0.791 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.568 1.010 2.917 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.733 0.267 1.837 1.00 0.00 N ATOM 0 H HIS A 27 -0.361 4.997 -1.211 1.00 0.00 H new ATOM 0 HA HIS A 27 1.359 4.859 0.940 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.712 3.678 1.047 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.405 2.816 -0.448 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.653 2.851 3.209 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.092 0.532 -0.223 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.910 0.764 3.912 1.00 0.00 H new ATOM 401 N LEU A 28 2.287 3.161 -1.717 1.00 0.00 N ATOM 402 CA LEU A 28 3.379 2.453 -2.326 1.00 0.00 C ATOM 403 C LEU A 28 4.539 3.348 -2.512 1.00 0.00 C ATOM 404 O LEU A 28 5.655 2.918 -2.361 1.00 0.00 O ATOM 405 CB LEU A 28 2.980 1.805 -3.640 1.00 0.00 C ATOM 406 CG LEU A 28 3.277 0.308 -3.753 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.779 0.067 -3.874 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.728 -0.423 -2.528 1.00 0.00 C ATOM 0 H LEU A 28 1.478 3.284 -2.326 1.00 0.00 H new ATOM 0 HA LEU A 28 3.663 1.649 -1.647 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.911 1.958 -3.791 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.494 2.322 -4.451 1.00 0.00 H new ATOM 0 HG LEU A 28 2.791 -0.077 -4.650 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.971 -1.003 -3.953 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.158 0.570 -4.764 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.283 0.461 -2.992 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.942 -1.488 -2.614 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.200 -0.029 -1.628 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.650 -0.273 -2.468 1.00 0.00 H new ATOM 420 N GLN A 29 4.279 4.599 -2.802 1.00 0.00 N ATOM 421 CA GLN A 29 5.357 5.565 -2.906 1.00 0.00 C ATOM 422 C GLN A 29 6.098 5.637 -1.570 1.00 0.00 C ATOM 423 O GLN A 29 7.323 5.566 -1.522 1.00 0.00 O ATOM 424 CB GLN A 29 4.825 6.938 -3.301 1.00 0.00 C ATOM 425 CG GLN A 29 4.097 6.958 -4.637 1.00 0.00 C ATOM 426 CD GLN A 29 4.954 6.451 -5.774 1.00 0.00 C ATOM 427 OE1 GLN A 29 5.679 7.213 -6.396 1.00 0.00 O ATOM 428 NE2 GLN A 29 4.845 5.177 -6.077 1.00 0.00 N ATOM 0 H GLN A 29 3.345 4.974 -2.969 1.00 0.00 H new ATOM 0 HA GLN A 29 6.047 5.244 -3.686 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.147 7.291 -2.524 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.657 7.641 -3.342 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.197 6.347 -4.565 1.00 0.00 H new ATOM 0 HG3 GLN A 29 3.775 7.976 -4.856 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.228 4.574 -5.532 1.00 0.00 H new ATOM 0 HE22 GLN A 29 5.377 4.791 -6.857 1.00 0.00 H new ATOM 437 N ARG A 30 5.331 5.662 -0.493 1.00 0.00 N ATOM 438 CA ARG A 30 5.866 5.729 0.844 1.00 0.00 C ATOM 439 C ARG A 30 6.501 4.371 1.213 1.00 0.00 C ATOM 440 O ARG A 30 7.617 4.311 1.711 1.00 0.00 O ATOM 441 CB ARG A 30 4.714 6.101 1.791 1.00 0.00 C ATOM 442 CG ARG A 30 5.127 6.432 3.203 1.00 0.00 C ATOM 443 CD ARG A 30 3.944 6.939 4.019 1.00 0.00 C ATOM 444 NE ARG A 30 2.939 5.899 4.259 1.00 0.00 N ATOM 445 CZ ARG A 30 1.636 6.125 4.523 1.00 0.00 C ATOM 446 NH1 ARG A 30 1.109 7.337 4.376 1.00 0.00 N ATOM 447 NH2 ARG A 30 0.860 5.120 4.907 1.00 0.00 N ATOM 0 H ARG A 30 4.312 5.636 -0.529 1.00 0.00 H new ATOM 0 HA ARG A 30 6.649 6.484 0.924 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.184 6.957 1.374 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.007 5.272 1.821 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.547 5.546 3.679 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.912 7.188 3.187 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.303 7.320 4.975 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.479 7.775 3.497 1.00 0.00 H new ATOM 0 HE ARG A 30 3.250 4.928 4.224 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.692 8.112 4.059 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.122 7.492 4.580 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.250 4.182 5.001 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.126 5.285 5.108 1.00 0.00 H new ATOM 461 N CYS A 31 5.785 3.312 0.904 1.00 0.00 N ATOM 462 CA CYS A 31 6.173 1.918 1.155 1.00 0.00 C ATOM 463 C CYS A 31 7.511 1.592 0.463 1.00 0.00 C ATOM 464 O CYS A 31 8.407 0.995 1.059 1.00 0.00 O ATOM 465 CB CYS A 31 5.048 0.991 0.608 1.00 0.00 C ATOM 466 SG CYS A 31 5.075 -0.792 1.068 1.00 0.00 S ATOM 0 H CYS A 31 4.875 3.389 0.451 1.00 0.00 H new ATOM 0 HA CYS A 31 6.304 1.761 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.092 1.402 0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.068 1.053 -0.480 1.00 0.00 H new ATOM 0 HG CYS A 31 4.219 -1.007 2.023 1.00 0.00 H new ATOM 471 N LEU A 32 7.641 2.026 -0.777 1.00 0.00 N ATOM 472 CA LEU A 32 8.807 1.745 -1.589 1.00 0.00 C ATOM 473 C LEU A 32 9.974 2.639 -1.133 1.00 0.00 C ATOM 474 O LEU A 32 11.087 2.149 -0.907 1.00 0.00 O ATOM 475 CB LEU A 32 8.452 2.001 -3.081 1.00 0.00 C ATOM 476 CG LEU A 32 9.229 1.223 -4.173 1.00 0.00 C ATOM 477 CD1 LEU A 32 10.726 1.478 -4.133 1.00 0.00 C ATOM 478 CD2 LEU A 32 8.923 -0.261 -4.085 1.00 0.00 C ATOM 0 H LEU A 32 6.934 2.588 -1.251 1.00 0.00 H new ATOM 0 HA LEU A 32 9.112 0.705 -1.475 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.392 1.784 -3.211 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.585 3.065 -3.275 1.00 0.00 H new ATOM 0 HG LEU A 32 8.884 1.599 -5.136 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.214 0.905 -4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.918 2.540 -4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.121 1.172 -3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.476 -0.793 -4.859 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.218 -0.636 -3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.854 -0.421 -4.228 1.00 0.00 H new